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 2j7h_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 DPDAXAKVSF 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 0.000 175.858 176.094 -0.393 0.000 1.182 3 V CA 0.000 62.183 62.300 -0.195 0.000 1.235 3 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 4 K N 2.238 122.343 120.400 -0.492 0.000 2.646 4 K HA 0.476 4.809 4.320 0.021 0.000 0.210 4 K C -0.754 175.614 176.600 -0.386 0.000 1.020 4 K CA -0.585 55.083 56.287 -1.033 0.000 1.040 4 K CB 2.203 33.835 32.500 -1.446 0.000 1.253 4 K HN 0.749 nan 8.250 nan 0.000 0.532 5 K N 2.369 122.747 120.400 -0.036 0.000 2.201 5 K HA 0.319 4.652 4.320 0.021 0.000 0.278 5 K C -0.757 176.034 176.600 0.318 0.000 1.027 5 K CA -0.460 55.945 56.287 0.197 0.000 0.909 5 K CB 0.547 33.126 32.500 0.131 0.000 1.062 5 K HN 0.079 nan 8.250 nan 0.000 0.465 6 F N 3.939 123.979 119.950 0.151 0.000 2.368 6 F HA 0.339 4.879 4.527 0.022 0.000 0.315 6 F C -1.575 174.231 175.800 0.009 0.000 1.145 6 F CA -2.103 55.883 58.000 -0.023 0.000 1.095 6 F CB 0.210 38.954 39.000 -0.426 0.000 1.286 6 F HN 0.510 nan 8.300 nan 0.000 0.530 7 P HA 0.169 nan 4.420 nan 0.000 0.268 7 P C -0.637 176.781 177.300 0.197 0.000 1.208 7 P CA -0.025 63.151 63.100 0.127 0.000 0.777 7 P CB 0.097 31.869 31.700 0.121 0.000 0.875 8 E N 1.091 121.377 120.200 0.144 0.000 2.465 8 E HA 0.340 4.703 4.350 0.021 0.000 0.260 8 E C 1.386 178.076 176.600 0.151 0.000 0.980 8 E CA 0.205 56.690 56.400 0.142 0.000 0.927 8 E CB -1.182 28.576 29.700 0.097 0.000 0.934 8 E HN 0.904 nan 8.360 nan 0.000 0.459 9 G N 1.312 110.208 108.800 0.160 0.000 2.184 9 G HA2 -0.233 3.740 3.960 0.021 0.000 0.264 9 G HA3 -0.233 3.740 3.960 0.021 0.000 0.264 9 G C 0.278 175.255 174.900 0.128 0.000 0.975 9 G CA 0.189 45.368 45.100 0.132 0.000 0.642 9 G HN 1.307 nan 8.290 nan 0.000 0.536 10 F N 0.390 120.340 119.950 0.001 0.000 2.629 10 F HA 0.441 4.981 4.527 0.021 0.000 0.377 10 F C 0.597 176.254 175.800 -0.238 0.000 1.101 10 F CA -0.386 57.534 58.000 -0.133 0.000 1.301 10 F CB 0.451 39.363 39.000 -0.146 0.000 1.062 10 F HN 0.043 nan 8.300 nan 0.000 0.583 11 L N 7.802 128.507 121.223 -0.862 0.000 2.272 11 L HA 0.263 4.616 4.340 0.021 0.000 0.284 11 L C -1.457 174.951 176.870 -0.770 0.000 1.045 11 L CA -0.281 54.221 54.840 -0.563 0.000 0.842 11 L CB 0.013 41.874 42.059 -0.329 0.000 1.224 11 L HN 0.532 nan 8.230 nan 0.000 0.430 12 W N 4.406 125.544 121.300 -0.271 0.000 2.335 12 W HA 0.612 5.284 4.660 0.019 0.000 0.306 12 W C 0.805 177.145 176.519 -0.298 0.000 1.216 12 W CA -0.238 56.996 57.345 -0.185 0.000 1.237 12 W CB 1.296 30.667 29.460 -0.150 0.000 1.243 12 W HN 0.651 nan 8.180 nan 0.000 0.493 13 G N 1.181 109.825 108.800 -0.260 0.000 2.818 13 G HA2 0.754 4.726 3.960 0.021 0.000 0.286 13 G HA3 0.754 4.726 3.960 0.021 0.000 0.286 13 G C -1.195 173.792 174.900 0.146 0.000 1.364 13 G CA -0.934 43.933 45.100 -0.389 0.000 0.938 13 G HN 0.573 nan 8.290 nan 0.000 0.490 14 V N -3.306 116.816 119.914 0.347 0.000 3.001 14 V HA 0.975 5.108 4.120 0.021 0.000 0.314 14 V C -0.096 176.294 176.094 0.493 0.000 1.099 14 V CA -0.871 61.643 62.300 0.357 0.000 0.989 14 V CB 1.314 33.280 31.823 0.237 0.000 1.040 14 V HN 1.719 nan 8.190 nan 0.000 0.434 15 A N 1.823 124.805 122.820 0.269 0.000 2.435 15 A HA 1.026 5.358 4.320 0.021 0.000 0.304 15 A C -0.117 177.381 177.584 -0.143 0.000 1.064 15 A CA -0.006 52.137 52.037 0.176 0.000 0.727 15 A CB 1.930 21.107 19.000 0.296 0.000 1.284 15 A HN 1.836 nan 8.150 nan 0.000 0.415 16 T N -1.785 112.727 114.554 -0.070 0.000 2.804 16 T HA 0.912 5.274 4.350 0.021 0.000 0.290 16 T C -0.397 174.315 174.700 0.019 0.000 1.099 16 T CA -0.216 61.742 62.100 -0.237 0.000 1.011 16 T CB 1.613 70.431 68.868 -0.083 0.000 1.291 16 T HN 2.192 nan 8.240 nan 0.000 0.523 17 A N 0.411 123.212 122.820 -0.031 0.000 2.515 17 A HA 0.715 5.048 4.320 0.021 0.000 0.298 17 A C 1.120 178.700 177.584 -0.008 0.000 1.059 17 A CA -0.142 51.790 52.037 -0.175 0.000 0.698 17 A CB 1.370 19.896 19.000 -0.791 0.000 1.289 17 A HN 1.409 nan 8.150 nan 0.000 0.404 18 S N 1.073 116.856 115.700 0.138 0.000 2.359 18 S HA -0.291 4.192 4.470 0.021 0.000 0.223 18 S C 1.680 176.407 174.600 0.212 0.000 1.039 18 S CA 2.195 60.571 58.200 0.293 0.000 1.042 18 S CB -0.855 62.602 63.200 0.429 0.000 0.915 18 S HN 1.010 nan 8.310 nan 0.000 0.439 19 Y N 2.608 122.962 120.300 0.089 0.000 2.352 19 Y HA 0.003 4.557 4.550 0.007 0.000 0.292 19 Y C 2.603 178.397 175.900 -0.177 0.000 1.136 19 Y CA 1.469 59.575 58.100 0.011 0.000 1.227 19 Y CB -0.412 38.117 38.460 0.115 0.000 0.991 19 Y HN 0.376 nan 8.280 nan 0.000 0.545 20 Q N -0.412 119.249 119.800 -0.232 0.000 2.230 20 Q HA -0.054 4.299 4.340 0.021 0.000 0.202 20 Q C 1.951 177.876 176.000 -0.126 0.000 0.963 20 Q CA 1.796 57.427 55.803 -0.287 0.000 0.866 20 Q CB 0.050 28.579 28.738 -0.348 0.000 0.931 20 Q HN 0.750 nan 8.270 nan 0.000 0.452 21 I N -4.010 116.515 120.570 -0.075 0.000 4.124 21 I HA 0.145 4.328 4.170 0.021 0.000 0.311 21 I C 1.541 177.715 176.117 0.094 0.000 1.259 21 I CA 0.071 61.374 61.300 0.006 0.000 1.315 21 I CB 0.141 38.100 38.000 -0.068 0.000 1.223 21 I HN -0.118 nan 8.210 nan 0.000 0.441 22 E N 2.401 122.666 120.200 0.108 0.000 2.047 22 E HA 0.124 4.486 4.350 0.021 0.000 0.191 22 E C 1.446 178.100 176.600 0.089 0.000 0.987 22 E CA 0.996 57.523 56.400 0.213 0.000 0.799 22 E CB -0.288 29.552 29.700 0.232 0.000 0.752 22 E HN 0.657 nan 8.360 nan 0.000 0.449 23 G N 0.581 109.337 108.800 -0.074 0.000 2.692 23 G HA2 -0.353 3.619 3.960 0.021 0.000 0.248 23 G HA3 -0.353 3.619 3.960 0.021 0.000 0.248 23 G C 0.142 174.939 174.900 -0.173 0.000 1.340 23 G CA -0.082 44.946 45.100 -0.119 0.000 0.896 23 G HN 0.316 nan 8.290 nan 0.000 0.570 24 S N -0.067 115.527 115.700 -0.176 0.000 3.477 24 S HA -0.170 4.313 4.470 0.021 0.000 0.371 24 S C -0.347 174.024 174.600 -0.382 0.000 0.965 24 S CA 1.383 59.400 58.200 -0.304 0.000 1.239 24 S CB -0.799 62.120 63.200 -0.469 0.000 0.918 24 S HN 0.969 nan 8.310 nan 0.000 0.498 25 P HA -0.073 nan 4.420 nan 0.000 0.219 25 P C 0.883 178.065 177.300 -0.198 0.000 1.146 25 P CA 1.057 64.086 63.100 -0.118 0.000 0.808 25 P CB 0.004 31.744 31.700 0.065 0.000 0.779 26 L N -1.898 119.186 121.223 -0.232 0.000 2.769 26 L HA 0.356 4.709 4.340 0.021 0.000 0.240 26 L C 1.129 177.885 176.870 -0.189 0.000 1.163 26 L CA -0.631 54.081 54.840 -0.215 0.000 0.962 26 L CB -0.189 41.733 42.059 -0.229 0.000 1.258 26 L HN -0.175 nan 8.230 nan 0.000 0.513 27 A N -0.086 122.569 122.820 -0.276 0.000 2.425 27 A HA 0.167 4.500 4.320 0.021 0.000 0.242 27 A C 0.496 177.995 177.584 -0.142 0.000 1.077 27 A CA -0.073 51.822 52.037 -0.235 0.000 0.781 27 A CB 0.034 18.793 19.000 -0.403 0.000 1.020 27 A HN 0.503 nan 8.150 nan 0.000 0.494 28 D N 0.318 120.699 120.400 -0.032 0.000 2.689 28 D HA -0.188 4.465 4.640 0.021 0.000 0.237 28 D C 1.001 177.315 176.300 0.024 0.000 1.148 28 D CA 2.310 56.329 54.000 0.033 0.000 0.656 28 D CB -1.526 39.343 40.800 0.115 0.000 1.050 28 D HN 1.933 nan 8.370 nan 0.000 0.426 29 G N -1.333 107.465 108.800 -0.003 0.000 2.162 29 G HA2 -0.170 3.802 3.960 0.021 0.000 0.260 29 G HA3 -0.170 3.802 3.960 0.021 0.000 0.260 29 G C 0.575 175.477 174.900 0.003 0.000 0.976 29 G CA 0.792 45.894 45.100 0.004 0.000 0.655 29 G HN 1.280 nan 8.290 nan 0.000 0.533 30 A N 0.164 122.974 122.820 -0.017 0.000 2.498 30 A HA 0.627 4.960 4.320 0.021 0.000 0.239 30 A C 1.261 178.827 177.584 -0.031 0.000 1.068 30 A CA 1.025 53.059 52.037 -0.006 0.000 0.766 30 A CB 0.346 19.321 19.000 -0.041 0.000 1.003 30 A HN 1.785 nan 8.150 nan 0.000 0.497 31 G N 0.912 109.707 108.800 -0.007 0.000 2.537 31 G HA2 0.475 4.448 3.960 0.021 0.000 0.273 31 G HA3 0.475 4.448 3.960 0.021 0.000 0.273 31 G C 0.249 175.118 174.900 -0.051 0.000 1.189 31 G CA -0.851 44.231 45.100 -0.030 0.000 0.881 31 G HN 0.760 nan 8.290 nan 0.000 0.535 32 M N 0.948 120.504 119.600 -0.074 0.000 2.252 32 M HA 0.151 4.644 4.480 0.021 0.000 0.333 32 M C 0.979 177.311 176.300 0.054 0.000 1.111 32 M CA 0.157 55.398 55.300 -0.099 0.000 1.140 32 M CB 0.823 33.333 32.600 -0.151 0.000 1.538 32 M HN 0.649 nan 8.290 nan 0.000 0.448 33 S N 2.396 118.163 115.700 0.112 0.000 2.718 33 S HA 0.468 4.951 4.470 0.021 0.000 0.300 33 S C 0.898 175.629 174.600 0.217 0.000 1.117 33 S CA -1.013 57.296 58.200 0.182 0.000 1.002 33 S CB 0.850 64.181 63.200 0.219 0.000 1.092 33 S HN 0.789 nan 8.310 nan 0.000 0.542 34 I N -2.943 117.764 120.570 0.229 0.000 2.614 34 I HA 0.086 4.269 4.170 0.021 0.000 0.258 34 I C 1.574 177.707 176.117 0.028 0.000 1.189 34 I CA 0.754 62.161 61.300 0.178 0.000 1.462 34 I CB -0.352 37.705 38.000 0.095 0.000 1.092 34 I HN 0.630 nan 8.210 nan 0.000 0.442 35 W N 1.012 122.314 121.300 0.002 0.000 2.518 35 W HA -0.056 4.592 4.660 -0.020 0.000 0.273 35 W C 2.666 179.128 176.519 -0.095 0.000 1.247 35 W CA 1.508 58.769 57.345 -0.140 0.000 1.288 35 W CB -0.346 28.793 29.460 -0.535 0.000 1.107 35 W HN 0.284 nan 8.180 nan 0.000 0.586 36 H N -0.025 119.088 119.070 0.071 0.000 2.293 36 H HA -0.196 4.376 4.556 0.026 0.000 0.300 36 H C 2.411 177.859 175.328 0.200 0.000 1.082 36 H CA 3.143 59.327 56.048 0.226 0.000 1.308 36 H CB -0.414 29.408 29.762 0.099 0.000 1.375 36 H HN -0.001 nan 8.280 nan 0.000 0.495 37 T N -2.222 112.352 114.554 0.032 0.000 2.857 37 T HA -0.170 4.193 4.350 0.021 0.000 0.266 37 T C 2.015 176.716 174.700 0.002 0.000 1.048 37 T CA 1.111 63.142 62.100 -0.115 0.000 1.139 37 T CB -0.812 67.851 68.868 -0.342 0.000 0.874 37 T HN 0.304 nan 8.240 nan 0.000 0.455 38 F N 3.293 123.170 119.950 -0.121 0.000 2.113 38 F HA -0.048 4.482 4.527 0.006 0.000 0.297 38 F C 2.701 178.460 175.800 -0.067 0.000 1.103 38 F CA 1.661 59.550 58.000 -0.185 0.000 1.248 38 F CB -0.495 38.201 39.000 -0.506 0.000 0.999 38 F HN 0.323 nan 8.300 nan 0.000 0.475 39 S N -1.623 114.158 115.700 0.135 0.000 2.481 39 S HA -0.189 4.294 4.470 0.021 0.000 0.231 39 S C 1.370 175.884 174.600 -0.143 0.000 0.996 39 S CA 1.190 59.456 58.200 0.110 0.000 0.942 39 S CB -1.002 62.431 63.200 0.390 0.000 0.768 39 S HN 0.569 nan 8.310 nan 0.000 0.520 40 H N 1.077 120.060 119.070 -0.144 0.000 2.533 40 H HA 0.325 4.902 4.556 0.035 0.000 0.271 40 H C -0.190 175.045 175.328 -0.155 0.000 1.000 40 H CA 0.455 56.398 56.048 -0.175 0.000 1.149 40 H CB 0.119 29.709 29.762 -0.287 0.000 1.375 40 H HN 0.302 nan 8.280 nan 0.000 0.582 41 T N 2.880 117.359 114.554 -0.124 0.000 2.733 41 T HA 0.215 4.578 4.350 0.021 0.000 0.294 41 T C -2.412 172.183 174.700 -0.174 0.000 0.956 41 T CA -1.643 60.367 62.100 -0.150 0.000 0.987 41 T CB 1.382 70.126 68.868 -0.207 0.000 0.920 41 T HN 0.014 nan 8.240 nan 0.000 0.470 42 P HA 0.247 nan 4.420 nan 0.000 0.265 42 P C 1.105 178.342 177.300 -0.105 0.000 1.193 42 P CA 0.780 63.825 63.100 -0.091 0.000 0.765 42 P CB 0.371 32.038 31.700 -0.055 0.000 0.823 43 G N 2.709 111.457 108.800 -0.088 0.000 2.217 43 G HA2 -0.265 3.708 3.960 0.021 0.000 0.246 43 G HA3 -0.265 3.708 3.960 0.021 0.000 0.246 43 G C 1.165 176.005 174.900 -0.099 0.000 0.990 43 G CA 0.048 45.105 45.100 -0.072 0.000 0.627 43 G HN 0.481 nan 8.290 nan 0.000 0.522 44 N N -0.256 118.320 118.700 -0.206 0.000 2.368 44 N HA 0.209 4.962 4.740 0.021 0.000 0.176 44 N C 0.593 176.073 175.510 -0.050 0.000 1.021 44 N CA 1.391 54.249 53.050 -0.320 0.000 0.888 44 N CB 0.418 38.253 38.487 -1.086 0.000 0.995 44 N HN 0.436 nan 8.380 nan 0.000 0.437 45 V N 1.072 120.992 119.914 0.009 0.000 2.588 45 V HA 0.211 4.344 4.120 0.021 0.000 0.304 45 V C 0.234 176.377 176.094 0.081 0.000 1.042 45 V CA -1.315 61.071 62.300 0.143 0.000 0.877 45 V CB 2.589 34.577 31.823 0.275 0.000 0.996 45 V HN -0.045 nan 8.190 nan 0.000 0.425 46 K N 3.678 124.122 120.400 0.073 0.000 2.530 46 K HA -0.061 4.272 4.320 0.021 0.000 0.280 46 K C 0.820 177.446 176.600 0.044 0.000 1.004 46 K CA 0.749 57.062 56.287 0.043 0.000 1.071 46 K CB -0.012 32.503 32.500 0.025 0.000 0.876 46 K HN 0.814 nan 8.250 nan 0.000 0.487 47 N N 2.080 120.802 118.700 0.036 0.000 2.778 47 N HA -0.217 4.535 4.740 0.021 0.000 0.249 47 N C 0.529 176.061 175.510 0.038 0.000 1.069 47 N CA 1.354 54.426 53.050 0.038 0.000 0.831 47 N CB -1.485 37.031 38.487 0.048 0.000 1.142 47 N HN 0.994 nan 8.380 nan 0.000 0.573 48 G N -0.487 108.331 108.800 0.031 0.000 2.153 48 G HA2 -0.309 3.664 3.960 0.021 0.000 0.252 48 G HA3 -0.309 3.664 3.960 0.021 0.000 0.252 48 G C -0.255 174.665 174.900 0.034 0.000 0.994 48 G CA 0.508 45.613 45.100 0.009 0.000 0.698 48 G HN 0.502 nan 8.290 nan 0.000 0.521 49 D N 0.747 121.214 120.400 0.112 0.000 2.399 49 D HA 0.532 5.185 4.640 0.021 0.000 0.241 49 D C 1.136 177.587 176.300 0.251 0.000 1.133 49 D CA 1.346 55.476 54.000 0.217 0.000 0.890 49 D CB 1.202 42.158 40.800 0.260 0.000 1.201 49 D HN 0.607 nan 8.370 nan 0.000 0.432 50 T N -2.833 111.809 114.554 0.148 0.000 2.838 50 T HA 0.584 4.947 4.350 0.021 0.000 0.292 50 T C 0.844 175.281 174.700 -0.438 0.000 1.113 50 T CA -0.845 61.194 62.100 -0.102 0.000 1.008 50 T CB 1.454 70.176 68.868 -0.244 0.000 1.259 50 T HN 0.167 nan 8.240 nan 0.000 0.520 51 G N -0.141 108.239 108.800 -0.700 0.000 3.327 51 G HA2 0.163 4.135 3.960 0.021 0.000 0.240 51 G HA3 0.163 4.135 3.960 0.021 0.000 0.240 51 G C 0.522 175.165 174.900 -0.428 0.000 1.222 51 G CA -0.149 44.334 45.100 -1.028 0.000 0.871 51 G HN 0.736 nan 8.290 nan 0.000 0.525 52 D N 0.215 120.545 120.400 -0.115 0.000 2.123 52 D HA -0.107 4.546 4.640 0.021 0.000 0.196 52 D C 2.413 178.675 176.300 -0.064 0.000 0.992 52 D CA 1.046 55.045 54.000 -0.001 0.000 0.833 52 D CB 0.298 41.145 40.800 0.079 0.000 0.954 52 D HN 0.290 nan 8.370 nan 0.000 0.455 53 V N -0.647 119.216 119.914 -0.085 0.000 2.996 53 V HA 0.358 4.491 4.120 0.021 0.000 0.235 53 V C 1.351 177.403 176.094 -0.070 0.000 1.205 53 V CA 0.590 62.846 62.300 -0.073 0.000 1.225 53 V CB -0.122 31.655 31.823 -0.077 0.000 0.995 53 V HN 0.304 nan 8.190 nan 0.000 0.484 54 A N 0.285 123.050 122.820 -0.091 0.000 5.391 54 A HA -0.390 3.942 4.320 0.021 0.000 0.315 54 A C 1.425 179.055 177.584 0.077 0.000 1.874 54 A CA 1.982 54.036 52.037 0.028 0.000 0.714 54 A CB -2.011 16.988 19.000 -0.002 0.000 1.335 54 A HN 0.664 nan 8.150 nan 0.000 0.382 55 C N 0.053 119.447 119.300 0.157 0.000 2.673 55 C HA 0.444 4.916 4.460 0.021 0.000 0.274 55 C C 1.028 176.099 174.990 0.134 0.000 1.276 55 C CA 0.933 60.051 59.018 0.167 0.000 1.701 55 C CB -1.318 26.507 27.740 0.141 0.000 1.836 55 C HN 1.026 nan 8.230 nan 0.000 0.596 56 D N 0.371 120.841 120.400 0.116 0.000 2.737 56 D HA -0.274 4.379 4.640 0.021 0.000 0.233 56 D C 0.719 177.139 176.300 0.200 0.000 1.155 56 D CA 0.997 55.072 54.000 0.125 0.000 0.667 56 D CB -1.411 39.434 40.800 0.075 0.000 1.060 56 D HN 0.744 nan 8.370 nan 0.000 0.427 57 H N -1.436 117.728 119.070 0.156 0.000 2.489 57 H HA -0.121 4.449 4.556 0.022 0.000 0.293 57 H C 1.643 177.202 175.328 0.384 0.000 1.066 57 H CA 1.964 58.151 56.048 0.232 0.000 1.305 57 H CB -0.200 29.702 29.762 0.233 0.000 1.386 57 H HN 0.485 nan 8.280 nan 0.000 0.551 58 Y N 0.447 120.859 120.300 0.187 0.000 2.256 58 Y HA -0.195 4.368 4.550 0.022 0.000 0.288 58 Y C 1.607 177.634 175.900 0.212 0.000 1.155 58 Y CA 1.808 59.917 58.100 0.015 0.000 1.203 58 Y CB -0.005 38.318 38.460 -0.228 0.000 0.980 58 Y HN 0.347 nan 8.280 nan 0.000 0.530 59 N N -0.668 118.149 118.700 0.195 0.000 2.414 59 N HA 0.054 4.807 4.740 0.021 0.000 0.177 59 N C 1.039 176.528 175.510 -0.035 0.000 1.062 59 N CA 0.506 53.620 53.050 0.108 0.000 0.890 59 N CB 0.055 38.588 38.487 0.077 0.000 1.070 59 N HN 0.361 nan 8.380 nan 0.000 0.454 60 R N 0.930 121.398 120.500 -0.054 0.000 2.427 60 R HA 0.118 4.470 4.340 0.021 0.000 0.262 60 R C 1.659 177.769 176.300 -0.317 0.000 0.943 60 R CA -0.270 55.718 56.100 -0.186 0.000 1.081 60 R CB -0.060 30.206 30.300 -0.057 0.000 1.166 60 R HN 0.365 nan 8.270 nan 0.000 0.534 61 W N 1.630 122.682 121.300 -0.415 0.000 2.321 61 W HA -0.238 4.434 4.660 0.019 0.000 0.306 61 W C 1.203 177.533 176.519 -0.316 0.000 1.217 61 W CA 0.969 57.911 57.345 -0.671 0.000 1.257 61 W CB -0.711 28.310 29.460 -0.732 0.000 1.145 61 W HN 0.013 nan 8.180 nan 0.000 0.509 62 K N 1.410 121.060 120.400 -1.251 0.000 2.026 62 K HA -0.273 4.060 4.320 0.021 0.000 0.208 62 K C 2.361 178.695 176.600 -0.444 0.000 1.048 62 K CA 2.205 57.910 56.287 -0.970 0.000 0.929 62 K CB -0.530 31.220 32.500 -1.248 0.000 0.713 62 K HN 0.239 nan 8.250 nan 0.000 0.439 63 E N 0.485 120.447 120.200 -0.396 0.000 2.070 63 E HA -0.269 4.094 4.350 0.021 0.000 0.197 63 E C 1.314 177.825 176.600 -0.149 0.000 1.004 63 E CA 2.003 58.268 56.400 -0.225 0.000 0.805 63 E CB -0.109 29.478 29.700 -0.188 0.000 0.744 63 E HN 0.311 nan 8.360 nan 0.000 0.451 64 D N 0.536 120.870 120.400 -0.111 0.000 2.117 64 D HA -0.144 4.509 4.640 0.021 0.000 0.197 64 D C 2.133 178.368 176.300 -0.108 0.000 0.987 64 D CA 1.207 55.180 54.000 -0.046 0.000 0.829 64 D CB -0.224 40.660 40.800 0.141 0.000 0.961 64 D HN 0.365 nan 8.370 nan 0.000 0.460 65 I N 0.992 121.496 120.570 -0.109 0.000 2.202 65 I HA -0.218 3.965 4.170 0.021 0.000 0.242 65 I C 2.204 178.256 176.117 -0.107 0.000 1.091 65 I CA 1.017 62.236 61.300 -0.136 0.000 1.368 65 I CB -0.286 37.680 38.000 -0.057 0.000 1.058 65 I HN -0.029 nan 8.210 nan 0.000 0.410 66 E N 1.007 121.144 120.200 -0.106 0.000 2.130 66 E HA -0.236 4.127 4.350 0.021 0.000 0.196 66 E C 2.232 178.789 176.600 -0.071 0.000 0.998 66 E CA 1.338 57.686 56.400 -0.086 0.000 0.806 66 E CB -0.136 29.502 29.700 -0.104 0.000 0.738 66 E HN 0.523 nan 8.360 nan 0.000 0.459 67 I N 0.707 121.229 120.570 -0.081 0.000 2.179 67 I HA -0.280 3.902 4.170 0.021 0.000 0.242 67 I C 2.309 178.390 176.117 -0.060 0.000 1.088 67 I CA 1.052 62.311 61.300 -0.067 0.000 1.357 67 I CB -0.279 37.676 38.000 -0.076 0.000 1.051 67 I HN 0.109 nan 8.210 nan 0.000 0.409 68 I N 0.603 121.121 120.570 -0.088 0.000 2.163 68 I HA -0.320 3.863 4.170 0.021 0.000 0.243 68 I C 2.664 178.763 176.117 -0.030 0.000 1.085 68 I CA 1.595 62.855 61.300 -0.067 0.000 1.347 68 I CB -0.499 37.422 38.000 -0.132 0.000 1.044 68 I HN 0.308 nan 8.210 nan 0.000 0.408 69 E N 1.657 121.836 120.200 -0.035 0.000 2.023 69 E HA -0.332 4.031 4.350 0.021 0.000 0.196 69 E C 2.233 178.825 176.600 -0.015 0.000 1.003 69 E CA 1.822 58.212 56.400 -0.018 0.000 0.809 69 E CB -0.064 29.623 29.700 -0.021 0.000 0.755 69 E HN 0.310 nan 8.360 nan 0.000 0.449 70 K N 0.249 120.638 120.400 -0.018 0.000 2.152 70 K HA -0.122 4.211 4.320 0.021 0.000 0.206 70 K C 2.099 178.703 176.600 0.006 0.000 1.048 70 K CA 1.175 57.459 56.287 -0.005 0.000 0.933 70 K CB -0.084 32.416 32.500 -0.000 0.000 0.721 70 K HN 0.216 nan 8.250 nan 0.000 0.447 71 L N -0.492 120.732 121.223 0.002 0.000 2.478 71 L HA 0.076 4.429 4.340 0.021 0.000 0.223 71 L C 1.240 178.091 176.870 -0.033 0.000 1.140 71 L CA 0.583 55.425 54.840 0.003 0.000 0.842 71 L CB -0.219 41.850 42.059 0.017 0.000 0.953 71 L HN 0.598 nan 8.230 nan 0.000 0.452 72 G N 0.283 109.066 108.800 -0.027 0.000 2.153 72 G HA2 -0.264 3.709 3.960 0.021 0.000 0.252 72 G HA3 -0.264 3.709 3.960 0.021 0.000 0.252 72 G C 0.316 175.192 174.900 -0.041 0.000 0.994 72 G CA 0.172 45.249 45.100 -0.039 0.000 0.698 72 G HN 0.131 nan 8.290 nan 0.000 0.521 73 V N 0.407 120.311 119.914 -0.017 0.000 2.585 73 V HA 0.146 4.278 4.120 0.021 0.000 0.296 73 V C 1.608 177.735 176.094 0.055 0.000 1.035 73 V CA 1.165 63.478 62.300 0.022 0.000 1.084 73 V CB 1.339 33.223 31.823 0.102 0.000 0.953 73 V HN 0.444 nan 8.190 nan 0.000 0.483 74 K N 3.104 123.545 120.400 0.069 0.000 2.356 74 K HA 0.418 4.751 4.320 0.021 0.000 0.195 74 K C 0.412 177.067 176.600 0.092 0.000 1.037 74 K CA 0.632 56.964 56.287 0.076 0.000 1.014 74 K CB 0.640 33.190 32.500 0.084 0.000 0.815 74 K HN 0.739 nan 8.250 nan 0.000 0.507 75 A N 0.855 123.721 122.820 0.077 0.000 2.515 75 A HA 0.508 4.841 4.320 0.021 0.000 0.298 75 A C -2.074 175.725 177.584 0.359 0.000 1.059 75 A CA -0.603 51.533 52.037 0.165 0.000 0.698 75 A CB 1.120 20.082 19.000 -0.063 0.000 1.289 75 A HN 0.165 nan 8.150 nan 0.000 0.404 76 Y N 1.647 122.159 120.300 0.353 0.000 2.326 76 Y HA 0.593 5.154 4.550 0.019 0.000 0.329 76 Y C -0.106 176.065 175.900 0.452 0.000 0.973 76 Y CA -0.922 57.406 58.100 0.381 0.000 1.162 76 Y CB 1.306 39.924 38.460 0.264 0.000 1.147 76 Y HN 0.765 nan 8.280 nan 0.000 0.456 77 R N 7.363 127.944 120.500 0.134 0.000 2.202 77 R HA 0.502 4.855 4.340 0.021 0.000 0.334 77 R C -1.626 174.421 176.300 -0.423 0.000 1.036 77 R CA -0.254 55.678 56.100 -0.281 0.000 0.878 77 R CB 0.159 30.090 30.300 -0.615 0.000 1.067 77 R HN 0.594 nan 8.270 nan 0.000 0.457 78 F N 0.914 120.505 119.950 -0.599 0.000 2.629 78 F HA 0.643 5.182 4.527 0.019 0.000 0.316 78 F C -0.955 174.715 175.800 -0.215 0.000 1.081 78 F CA -1.134 56.566 58.000 -0.499 0.000 0.954 78 F CB 1.361 39.934 39.000 -0.711 0.000 1.337 78 F HN 0.393 nan 8.300 nan 0.000 0.474 79 S N 1.306 117.010 115.700 0.008 0.000 2.648 79 S HA 0.796 5.279 4.470 0.021 0.000 0.305 79 S C -0.991 173.651 174.600 0.069 0.000 1.094 79 S CA -0.772 57.410 58.200 -0.030 0.000 0.983 79 S CB 1.551 64.813 63.200 0.103 0.000 1.101 79 S HN 0.736 nan 8.310 nan 0.000 0.514 80 I N 2.034 122.578 120.570 -0.044 0.000 2.377 80 I HA 0.295 4.478 4.170 0.021 0.000 0.293 80 I C 0.333 176.603 176.117 0.256 0.000 0.987 80 I CA -0.552 60.625 61.300 -0.205 0.000 1.185 80 I CB 1.961 39.774 38.000 -0.311 0.000 1.341 80 I HN 0.760 nan 8.210 nan 0.000 0.455 81 S N 6.455 122.406 115.700 0.419 0.000 2.414 81 S HA -0.015 4.467 4.470 0.021 0.000 0.290 81 S C 0.877 175.775 174.600 0.496 0.000 1.160 81 S CA -0.341 58.157 58.200 0.496 0.000 1.069 81 S CB 0.089 63.596 63.200 0.512 0.000 1.012 81 S HN 0.683 nan 8.310 nan 0.000 0.510 82 W N 7.591 129.003 121.300 0.188 0.000 2.302 82 W HA -0.066 4.606 4.660 0.020 0.000 0.320 82 W C -1.363 175.120 176.519 -0.061 0.000 1.241 82 W CA 1.423 58.638 57.345 -0.217 0.000 1.264 82 W CB -1.746 27.445 29.460 -0.448 0.000 1.154 82 W HN 0.619 nan 8.180 nan 0.000 0.483 83 P HA -0.121 nan 4.420 nan 0.000 0.230 83 P C 1.389 178.798 177.300 0.182 0.000 1.158 83 P CA 1.537 64.719 63.100 0.136 0.000 0.769 83 P CB -0.306 31.435 31.700 0.068 0.000 0.807 84 R N -0.745 119.920 120.500 0.274 0.000 2.148 84 R HA 0.015 4.368 4.340 0.021 0.000 0.223 84 R C 1.997 178.482 176.300 0.308 0.000 1.088 84 R CA 0.843 57.110 56.100 0.278 0.000 0.985 84 R CB -0.319 30.216 30.300 0.393 0.000 0.880 84 R HN 0.216 nan 8.270 nan 0.000 0.451 85 I N 0.118 120.907 120.570 0.364 0.000 2.429 85 I HA -0.003 4.180 4.170 0.021 0.000 0.247 85 I C 0.666 176.942 176.117 0.266 0.000 1.099 85 I CA 0.884 62.398 61.300 0.356 0.000 1.422 85 I CB -0.273 37.999 38.000 0.453 0.000 1.112 85 I HN -0.000 nan 8.210 nan 0.000 0.430 86 L N 1.387 122.776 121.223 0.276 0.000 2.417 86 L HA 0.312 4.665 4.340 0.021 0.000 0.259 86 L C -1.803 175.131 176.870 0.106 0.000 1.023 86 L CA -1.021 53.939 54.840 0.201 0.000 0.901 86 L CB 1.673 43.900 42.059 0.281 0.000 1.227 86 L HN -0.146 nan 8.230 nan 0.000 0.454 87 P HA -0.156 nan 4.420 nan 0.000 0.218 87 P C 0.625 177.895 177.300 -0.050 0.000 1.148 87 P CA 1.196 64.305 63.100 0.014 0.000 0.822 87 P CB 0.321 32.032 31.700 0.019 0.000 0.784 88 E N -1.895 118.264 120.200 -0.068 0.000 2.463 88 E HA 0.202 4.565 4.350 0.021 0.000 0.193 88 E C 1.627 178.084 176.600 -0.238 0.000 1.041 88 E CA 0.604 56.920 56.400 -0.139 0.000 0.879 88 E CB -0.341 29.290 29.700 -0.116 0.000 0.997 88 E HN 0.213 nan 8.360 nan 0.000 0.478 89 G N 1.626 110.292 108.800 -0.224 0.000 2.579 89 G HA2 -0.318 3.655 3.960 0.021 0.000 0.222 89 G HA3 -0.318 3.655 3.960 0.021 0.000 0.222 89 G C 0.741 175.658 174.900 0.029 0.000 1.201 89 G CA 0.702 45.599 45.100 -0.339 0.000 0.710 89 G HN 0.507 nan 8.290 nan 0.000 0.516 90 T N -2.760 111.750 114.554 -0.074 0.000 2.887 90 T HA 0.831 5.194 4.350 0.021 0.000 0.292 90 T C 1.315 176.019 174.700 0.007 0.000 1.087 90 T CA 0.872 62.989 62.100 0.029 0.000 1.009 90 T CB 1.909 70.754 68.868 -0.038 0.000 1.203 90 T HN 2.333 nan 8.240 nan 0.000 0.518 91 G N 1.654 110.477 108.800 0.038 0.000 2.728 91 G HA2 -0.254 3.719 3.960 0.021 0.000 0.269 91 G HA3 -0.254 3.719 3.960 0.021 0.000 0.269 91 G C 0.032 174.953 174.900 0.035 0.000 1.334 91 G CA 0.078 45.192 45.100 0.023 0.000 0.974 91 G HN 1.023 nan 8.290 nan 0.000 0.550 92 R N 0.505 121.020 120.500 0.025 0.000 2.522 92 R HA 0.420 4.772 4.340 0.021 0.000 0.284 92 R C -0.212 176.124 176.300 0.059 0.000 1.032 92 R CA 0.089 56.209 56.100 0.033 0.000 1.049 92 R CB 0.307 30.621 30.300 0.022 0.000 0.956 92 R HN 0.435 nan 8.270 nan 0.000 0.422 93 V N 4.910 124.860 119.914 0.060 0.000 2.394 93 V HA 0.124 4.257 4.120 0.021 0.000 0.282 93 V C -0.121 176.023 176.094 0.083 0.000 1.031 93 V CA -0.804 61.545 62.300 0.081 0.000 0.881 93 V CB 1.421 33.281 31.823 0.063 0.000 0.982 93 V HN 0.746 nan 8.190 nan 0.000 0.451 94 N N 3.423 122.190 118.700 0.112 0.000 2.437 94 N HA 0.152 4.905 4.740 0.021 0.000 0.243 94 N C 0.771 176.362 175.510 0.134 0.000 1.041 94 N CA -0.198 52.920 53.050 0.113 0.000 0.940 94 N CB 1.545 40.106 38.487 0.124 0.000 1.133 94 N HN 0.630 nan 8.380 nan 0.000 0.506 95 Q N 3.412 123.276 119.800 0.106 0.000 2.170 95 Q HA -0.049 4.304 4.340 0.021 0.000 0.203 95 Q C 0.906 176.988 176.000 0.137 0.000 0.976 95 Q CA 1.784 57.653 55.803 0.110 0.000 0.858 95 Q CB 0.154 28.939 28.738 0.079 0.000 0.907 95 Q HN 0.600 nan 8.270 nan 0.000 0.433 96 K N -1.357 119.122 120.400 0.131 0.000 2.211 96 K HA -0.009 4.324 4.320 0.021 0.000 0.203 96 K C 1.862 178.583 176.600 0.202 0.000 1.050 96 K CA 0.886 57.258 56.287 0.142 0.000 0.945 96 K CB -0.226 32.347 32.500 0.121 0.000 0.732 96 K HN 0.362 nan 8.250 nan 0.000 0.451 97 G N 1.290 110.234 108.800 0.240 0.000 2.402 97 G HA2 -0.196 3.777 3.960 0.021 0.000 0.216 97 G HA3 -0.196 3.777 3.960 0.021 0.000 0.216 97 G C 1.450 176.629 174.900 0.465 0.000 1.162 97 G CA 0.403 45.712 45.100 0.349 0.000 0.777 97 G HN 0.076 nan 8.290 nan 0.000 0.539 98 L N 0.521 121.986 121.223 0.403 0.000 2.046 98 L HA -0.055 4.298 4.340 0.021 0.000 0.208 98 L C 2.546 179.661 176.870 0.408 0.000 1.077 98 L CA 1.120 56.258 54.840 0.497 0.000 0.747 98 L CB -0.434 41.793 42.059 0.281 0.000 0.896 98 L HN 0.070 nan 8.230 nan 0.000 0.432 99 D N -0.007 120.535 120.400 0.235 0.000 2.116 99 D HA -0.247 4.405 4.640 0.021 0.000 0.193 99 D C 1.886 178.183 176.300 -0.004 0.000 0.998 99 D CA 1.306 55.376 54.000 0.116 0.000 0.836 99 D CB -0.366 40.485 40.800 0.085 0.000 0.951 99 D HN 0.172 nan 8.370 nan 0.000 0.449 100 F N 0.825 120.668 119.950 -0.178 0.000 2.063 100 F HA -0.320 4.220 4.527 0.021 0.000 0.298 100 F C 2.111 177.547 175.800 -0.607 0.000 1.109 100 F CA 1.575 59.274 58.000 -0.501 0.000 1.212 100 F CB -0.743 37.939 39.000 -0.530 0.000 0.973 100 F HN -0.003 nan 8.300 nan 0.000 0.480 101 Y N 0.088 120.241 120.300 -0.246 0.000 2.314 101 Y HA -0.126 4.436 4.550 0.019 0.000 0.293 101 Y C 2.472 178.099 175.900 -0.456 0.000 1.129 101 Y CA 1.179 59.023 58.100 -0.426 0.000 1.201 101 Y CB -1.230 37.099 38.460 -0.219 0.000 0.999 101 Y HN 0.084 nan 8.280 nan 0.000 0.541 102 N N 0.568 119.236 118.700 -0.053 0.000 2.061 102 N HA -0.190 4.563 4.740 0.021 0.000 0.193 102 N C 1.865 177.271 175.510 -0.174 0.000 1.030 102 N CA 1.477 54.528 53.050 0.001 0.000 0.856 102 N CB -0.342 38.249 38.487 0.173 0.000 1.023 102 N HN 0.377 nan 8.380 nan 0.000 0.424 103 R N 0.374 120.667 120.500 -0.346 0.000 2.081 103 R HA -0.014 4.339 4.340 0.021 0.000 0.235 103 R C 2.358 178.316 176.300 -0.569 0.000 1.131 103 R CA 0.880 56.689 56.100 -0.486 0.000 0.960 103 R CB -0.356 29.476 30.300 -0.780 0.000 0.856 103 R HN 0.271 nan 8.270 nan 0.000 0.436 104 I N 0.562 120.669 120.570 -0.773 0.000 2.179 104 I HA -0.287 3.896 4.170 0.021 0.000 0.242 104 I C 2.271 178.223 176.117 -0.274 0.000 1.088 104 I CA 1.351 62.317 61.300 -0.557 0.000 1.357 104 I CB -0.167 37.376 38.000 -0.762 0.000 1.051 104 I HN 0.109 nan 8.210 nan 0.000 0.409 105 I N 0.554 120.981 120.570 -0.238 0.000 2.179 105 I HA -0.327 3.856 4.170 0.021 0.000 0.242 105 I C 2.055 178.158 176.117 -0.024 0.000 1.088 105 I CA 1.492 62.742 61.300 -0.083 0.000 1.357 105 I CB -0.440 37.504 38.000 -0.093 0.000 1.051 105 I HN 0.235 nan 8.210 nan 0.000 0.409 106 D N 0.180 120.560 120.400 -0.033 0.000 2.144 106 D HA -0.135 4.518 4.640 0.021 0.000 0.199 106 D C 2.229 178.547 176.300 0.030 0.000 0.984 106 D CA 1.514 55.522 54.000 0.013 0.000 0.834 106 D CB -0.394 40.416 40.800 0.016 0.000 0.955 106 D HN 0.292 nan 8.370 nan 0.000 0.465 107 T N 1.325 115.898 114.554 0.032 0.000 2.708 107 T HA -0.078 4.284 4.350 0.021 0.000 0.266 107 T C 2.273 177.007 174.700 0.057 0.000 1.037 107 T CA 0.570 62.715 62.100 0.075 0.000 1.146 107 T CB -0.338 68.635 68.868 0.176 0.000 0.865 107 T HN 0.106 nan 8.240 nan 0.000 0.435 108 L N 0.391 121.644 121.223 0.050 0.000 1.971 108 L HA -0.137 4.216 4.340 0.021 0.000 0.215 108 L C 2.490 179.404 176.870 0.073 0.000 1.072 108 L CA 0.980 55.864 54.840 0.073 0.000 0.758 108 L CB -0.709 41.421 42.059 0.117 0.000 0.889 108 L HN 0.205 nan 8.230 nan 0.000 0.433 109 L N -0.120 121.143 121.223 0.067 0.000 2.012 109 L HA -0.237 4.116 4.340 0.021 0.000 0.210 109 L C 2.541 179.442 176.870 0.053 0.000 1.073 109 L CA 1.711 56.589 54.840 0.063 0.000 0.748 109 L CB -1.176 40.918 42.059 0.059 0.000 0.891 109 L HN 0.301 nan 8.230 nan 0.000 0.431 110 E N -0.411 119.817 120.200 0.047 0.000 2.130 110 E HA -0.239 4.123 4.350 0.021 0.000 0.196 110 E C 1.651 178.272 176.600 0.035 0.000 0.998 110 E CA 1.284 57.707 56.400 0.039 0.000 0.806 110 E CB -0.086 29.637 29.700 0.037 0.000 0.738 110 E HN 0.454 nan 8.360 nan 0.000 0.459 111 K N -0.603 119.820 120.400 0.038 0.000 2.417 111 K HA 0.110 4.443 4.320 0.021 0.000 0.196 111 K C 0.683 177.306 176.600 0.039 0.000 1.023 111 K CA 0.398 56.704 56.287 0.031 0.000 1.122 111 K CB 0.798 33.312 32.500 0.023 0.000 0.850 111 K HN 0.211 nan 8.250 nan 0.000 0.521 112 G N 2.092 110.922 108.800 0.049 0.000 2.198 112 G HA2 -0.268 3.704 3.960 0.021 0.000 0.260 112 G HA3 -0.268 3.704 3.960 0.021 0.000 0.260 112 G C -0.011 174.932 174.900 0.073 0.000 1.025 112 G CA 0.020 45.154 45.100 0.056 0.000 0.769 112 G HN 0.284 nan 8.290 nan 0.000 0.507 113 I N 0.743 121.366 120.570 0.088 0.000 2.412 113 I HA 0.343 4.525 4.170 0.021 0.000 0.296 113 I C 0.505 176.720 176.117 0.163 0.000 0.987 113 I CA -0.659 60.715 61.300 0.124 0.000 1.180 113 I CB 1.851 39.929 38.000 0.129 0.000 1.340 113 I HN -0.015 nan 8.210 nan 0.000 0.455 114 T N 7.593 122.267 114.554 0.200 0.000 2.729 114 T HA 0.273 4.636 4.350 0.021 0.000 0.296 114 T C -2.422 172.471 174.700 0.322 0.000 0.928 114 T CA -1.119 61.119 62.100 0.230 0.000 1.045 114 T CB 0.629 69.655 68.868 0.263 0.000 0.902 114 T HN 0.319 nan 8.240 nan 0.000 0.500 115 P HA 0.366 nan 4.420 nan 0.000 0.281 115 P C -1.009 176.323 177.300 0.053 0.000 1.252 115 P CA -0.540 62.702 63.100 0.237 0.000 0.778 115 P CB 0.369 32.178 31.700 0.181 0.000 0.895 116 F N 2.377 122.196 119.950 -0.218 0.000 2.375 116 F HA 0.246 4.786 4.527 0.021 0.000 0.361 116 F C 0.157 175.542 175.800 -0.692 0.000 1.117 116 F CA -0.775 56.970 58.000 -0.424 0.000 1.037 116 F CB 1.473 40.214 39.000 -0.431 0.000 1.192 116 F HN -0.007 nan 8.300 nan 0.000 0.452 117 V N 3.389 122.864 119.914 -0.731 0.000 2.383 117 V HA 0.283 4.415 4.120 0.021 0.000 0.275 117 V C 0.068 175.904 176.094 -0.430 0.000 1.036 117 V CA -0.617 61.142 62.300 -0.901 0.000 0.889 117 V CB 1.354 32.474 31.823 -1.171 0.000 0.985 117 V HN 0.695 nan 8.190 nan 0.000 0.459 118 T N 6.813 121.164 114.554 -0.338 0.000 2.723 118 T HA 0.372 4.735 4.350 0.021 0.000 0.297 118 T C 1.410 176.133 174.700 0.037 0.000 0.925 118 T CA -0.113 61.944 62.100 -0.073 0.000 1.030 118 T CB 0.720 69.589 68.868 0.002 0.000 0.905 118 T HN 0.426 nan 8.240 nan 0.000 0.502 119 I N 1.720 122.387 120.570 0.162 0.000 2.252 119 I HA -0.053 4.129 4.170 0.021 0.000 0.245 119 I C 0.415 176.848 176.117 0.527 0.000 1.102 119 I CA 1.158 62.587 61.300 0.215 0.000 1.385 119 I CB 0.086 38.136 38.000 0.083 0.000 1.064 119 I HN 0.547 nan 8.210 nan 0.000 0.414 120 Y N 0.100 120.657 120.300 0.427 0.000 2.349 120 Y HA 0.346 4.911 4.550 0.024 0.000 0.324 120 Y C -0.405 175.733 175.900 0.396 0.000 1.005 120 Y CA -1.021 57.411 58.100 0.553 0.000 1.240 120 Y CB 0.597 39.462 38.460 0.675 0.000 1.117 120 Y HN 0.017 nan 8.280 nan 0.000 0.463 121 H N 6.303 125.287 119.070 -0.143 0.000 2.500 121 H HA 0.217 4.784 4.556 0.018 0.000 0.243 121 H C -0.782 174.321 175.328 -0.376 0.000 1.318 121 H CA -0.088 55.757 56.048 -0.338 0.000 1.077 121 H CB 0.042 29.666 29.762 -0.230 0.000 1.748 121 H HN 0.844 nan 8.280 nan 0.000 0.556 122 W N -0.281 120.450 121.300 -0.948 0.000 0.996 122 W HA -0.218 4.444 4.660 0.004 0.000 0.232 122 W C -0.245 176.298 176.519 0.039 0.000 0.967 122 W CA 0.633 57.682 57.345 -0.493 0.000 0.369 122 W CB -2.024 27.236 29.460 -0.334 0.000 1.970 122 W HN 0.559 nan 8.180 nan 0.000 1.126 123 D N 1.470 122.045 120.400 0.292 0.000 2.896 123 D HA 0.389 5.041 4.640 0.021 0.000 0.240 123 D C 0.380 176.964 176.300 0.474 0.000 1.193 123 D CA -0.308 53.955 54.000 0.438 0.000 0.983 123 D CB -0.499 40.546 40.800 0.408 0.000 1.074 123 D HN 0.099 nan 8.370 nan 0.000 0.496 124 L N 1.045 122.620 121.223 0.587 0.000 2.525 124 L HA 0.178 4.531 4.340 0.021 0.000 0.278 124 L C -2.311 174.567 176.870 0.014 0.000 1.218 124 L CA -1.008 54.050 54.840 0.363 0.000 0.878 124 L CB 0.154 42.383 42.059 0.284 0.000 1.127 124 L HN 0.010 nan 8.230 nan 0.000 0.492 125 P HA -0.068 nan 4.420 nan 0.000 0.264 125 P C 0.080 177.276 177.300 -0.174 0.000 1.193 125 P CA 0.258 63.179 63.100 -0.297 0.000 0.763 125 P CB 0.252 31.581 31.700 -0.617 0.000 0.810 126 F N 4.856 124.705 119.950 -0.168 0.000 2.161 126 F HA -0.218 4.321 4.527 0.021 0.000 0.300 126 F C 2.094 177.785 175.800 -0.183 0.000 1.089 126 F CA 1.956 59.878 58.000 -0.130 0.000 1.282 126 F CB -0.733 38.227 39.000 -0.066 0.000 1.010 126 F HN 0.358 nan 8.300 nan 0.000 0.485 127 A N 0.403 123.095 122.820 -0.214 0.000 1.986 127 A HA -0.179 4.154 4.320 0.021 0.000 0.220 127 A C 2.277 179.569 177.584 -0.488 0.000 1.171 127 A CA 1.967 53.802 52.037 -0.337 0.000 0.640 127 A CB -1.114 17.733 19.000 -0.256 0.000 0.811 127 A HN 0.505 nan 8.150 nan 0.000 0.451 128 L N -1.538 119.350 121.223 -0.559 0.000 2.270 128 L HA -0.106 4.247 4.340 0.021 0.000 0.210 128 L C 2.687 179.294 176.870 -0.440 0.000 1.104 128 L CA 1.168 55.599 54.840 -0.681 0.000 0.804 128 L CB -0.369 41.201 42.059 -0.815 0.000 0.937 128 L HN 0.426 nan 8.230 nan 0.000 0.450 129 Q N 0.999 120.554 119.800 -0.409 0.000 2.119 129 Q HA -0.146 4.206 4.340 0.021 0.000 0.201 129 Q C 2.130 177.921 176.000 -0.348 0.000 0.972 129 Q CA 1.569 57.183 55.803 -0.314 0.000 0.847 129 Q CB -0.299 28.265 28.738 -0.289 0.000 0.903 129 Q HN 0.468 nan 8.270 nan 0.000 0.433 130 L N 0.088 120.999 121.223 -0.520 0.000 2.261 130 L HA -0.146 4.207 4.340 0.021 0.000 0.216 130 L C 1.417 178.154 176.870 -0.222 0.000 1.114 130 L CA 0.997 55.599 54.840 -0.397 0.000 0.777 130 L CB -0.363 41.430 42.059 -0.442 0.000 0.910 130 L HN 0.064 nan 8.230 nan 0.000 0.440 131 K N 0.181 120.458 120.400 -0.205 0.000 2.446 131 K HA 0.262 4.594 4.320 0.021 0.000 0.203 131 K C 1.169 177.821 176.600 0.086 0.000 1.027 131 K CA 0.697 56.951 56.287 -0.055 0.000 1.166 131 K CB 0.717 33.166 32.500 -0.086 0.000 0.869 131 K HN 0.326 nan 8.250 nan 0.000 0.504 132 G N 0.557 109.364 108.800 0.010 0.000 2.194 132 G HA2 -0.289 3.684 3.960 0.021 0.000 0.236 132 G HA3 -0.289 3.684 3.960 0.021 0.000 0.236 132 G C 0.736 175.669 174.900 0.054 0.000 0.987 132 G CA 0.315 45.440 45.100 0.042 0.000 0.635 132 G HN 0.616 nan 8.290 nan 0.000 0.520 133 G N -0.259 108.572 108.800 0.053 0.000 2.634 133 G HA2 -0.361 3.612 3.960 0.021 0.000 0.309 133 G HA3 -0.361 3.612 3.960 0.021 0.000 0.309 133 G C 0.959 175.770 174.900 -0.148 0.000 1.265 133 G CA 1.235 46.295 45.100 -0.067 0.000 0.998 133 G HN 1.107 nan 8.290 nan 0.000 0.551 134 W N 1.175 122.502 121.300 0.045 0.000 2.468 134 W HA 0.291 4.962 4.660 0.018 0.000 0.262 134 W C 2.917 179.345 176.519 -0.151 0.000 1.241 134 W CA 1.191 58.477 57.345 -0.097 0.000 1.232 134 W CB -0.239 29.107 29.460 -0.190 0.000 1.124 134 W HN 0.712 nan 8.180 nan 0.000 0.597 135 A N -0.131 122.719 122.820 0.049 0.000 2.119 135 A HA -0.091 4.242 4.320 0.021 0.000 0.217 135 A C 1.056 178.640 177.584 0.001 0.000 1.153 135 A CA 0.671 52.715 52.037 0.013 0.000 0.692 135 A CB -0.447 18.573 19.000 0.034 0.000 0.799 135 A HN 0.110 nan 8.150 nan 0.000 0.458 136 N N 0.076 118.749 118.700 -0.046 0.000 2.422 136 N HA 0.195 4.947 4.740 0.021 0.000 0.266 136 N C 0.739 176.110 175.510 -0.231 0.000 1.007 136 N CA -0.351 52.630 53.050 -0.115 0.000 0.941 136 N CB 0.714 39.143 38.487 -0.097 0.000 1.115 136 N HN 0.252 nan 8.380 nan 0.000 0.492 137 R N 2.206 122.617 120.500 -0.149 0.000 2.170 137 R HA -0.134 4.219 4.340 0.021 0.000 0.242 137 R C 0.827 176.945 176.300 -0.304 0.000 1.145 137 R CA 1.374 57.388 56.100 -0.144 0.000 0.984 137 R CB 0.138 30.404 30.300 -0.057 0.000 0.869 137 R HN 0.695 nan 8.270 nan 0.000 0.455 138 E N 0.534 120.445 120.200 -0.483 0.000 2.401 138 E HA -0.165 4.198 4.350 0.021 0.000 0.199 138 E C 1.758 177.507 176.600 -1.418 0.000 1.023 138 E CA 0.462 56.411 56.400 -0.751 0.000 0.859 138 E CB -0.119 29.197 29.700 -0.641 0.000 0.780 138 E HN 0.372 nan 8.360 nan 0.000 0.523 139 I N 0.639 120.390 120.570 -1.365 0.000 2.567 139 I HA -0.258 3.925 4.170 0.021 0.000 0.257 139 I C 2.172 178.122 176.117 -0.278 0.000 1.184 139 I CA 0.609 61.328 61.300 -0.969 0.000 1.451 139 I CB 0.036 37.657 38.000 -0.631 0.000 1.089 139 I HN 0.061 nan 8.210 nan 0.000 0.441 140 A N 0.363 123.059 122.820 -0.207 0.000 1.902 140 A HA -0.244 4.089 4.320 0.021 0.000 0.217 140 A C 1.975 179.581 177.584 0.036 0.000 1.181 140 A CA 2.115 54.155 52.037 0.005 0.000 0.623 140 A CB -0.632 18.356 19.000 -0.020 0.000 0.818 140 A HN 0.469 nan 8.150 nan 0.000 0.443 141 D N -0.918 119.428 120.400 -0.088 0.000 2.097 141 D HA -0.156 4.497 4.640 0.021 0.000 0.197 141 D C 1.839 178.256 176.300 0.194 0.000 0.984 141 D CA 1.137 55.146 54.000 0.015 0.000 0.826 141 D CB -0.376 40.410 40.800 -0.022 0.000 0.973 141 D HN 0.684 nan 8.370 nan 0.000 0.460 142 W N 0.799 122.191 121.300 0.153 0.000 2.358 142 W HA -0.106 4.566 4.660 0.019 0.000 0.303 142 W C 2.267 178.995 176.519 0.349 0.000 1.208 142 W CA -0.108 57.382 57.345 0.243 0.000 1.274 142 W CB -1.583 28.025 29.460 0.247 0.000 1.138 142 W HN -0.043 nan 8.180 nan 0.000 0.515 143 F N 1.227 121.403 119.950 0.377 0.000 2.186 143 F HA -0.006 4.534 4.527 0.021 0.000 0.299 143 F C 2.352 178.144 175.800 -0.013 0.000 1.090 143 F CA 1.860 59.932 58.000 0.120 0.000 1.307 143 F CB -0.763 38.328 39.000 0.153 0.000 1.019 143 F HN -0.158 nan 8.300 nan 0.000 0.489 144 A N -0.047 122.801 122.820 0.047 0.000 1.902 144 A HA -0.248 4.084 4.320 0.021 0.000 0.217 144 A C 2.252 179.741 177.584 -0.158 0.000 1.181 144 A CA 1.820 53.801 52.037 -0.094 0.000 0.623 144 A CB -1.018 17.992 19.000 0.016 0.000 0.818 144 A HN 0.569 nan 8.150 nan 0.000 0.443 145 E N -1.561 118.625 120.200 -0.024 0.000 2.077 145 E HA -0.251 4.112 4.350 0.021 0.000 0.193 145 E C 1.898 178.443 176.600 -0.092 0.000 0.989 145 E CA 1.511 57.903 56.400 -0.013 0.000 0.800 145 E CB -0.402 29.365 29.700 0.112 0.000 0.746 145 E HN 0.664 nan 8.360 nan 0.000 0.452 146 Y N 1.565 121.689 120.300 -0.294 0.000 2.114 146 Y HA -0.181 4.381 4.550 0.021 0.000 0.284 146 Y C 2.420 177.903 175.900 -0.696 0.000 1.143 146 Y CA 1.941 59.730 58.100 -0.519 0.000 1.135 146 Y CB -0.777 37.058 38.460 -1.041 0.000 0.980 146 Y HN 0.001 nan 8.280 nan 0.000 0.499 147 S N 0.686 115.680 115.700 -1.176 0.000 2.370 147 S HA -0.253 4.230 4.470 0.021 0.000 0.226 147 S C 2.119 175.811 174.600 -1.515 0.000 1.033 147 S CA 1.574 58.837 58.200 -1.562 0.000 1.011 147 S CB -0.481 61.900 63.200 -1.366 0.000 0.852 147 S HN 0.566 nan 8.310 nan 0.000 0.457 148 R N 1.056 121.086 120.500 -0.783 0.000 2.091 148 R HA -0.097 4.255 4.340 0.021 0.000 0.238 148 R C 2.010 178.087 176.300 -0.373 0.000 1.136 148 R CA 1.540 57.390 56.100 -0.417 0.000 0.959 148 R CB -0.523 29.667 30.300 -0.183 0.000 0.856 148 R HN 0.264 nan 8.270 nan 0.000 0.437 149 V N 1.710 121.412 119.914 -0.353 0.000 2.287 149 V HA -0.273 3.860 4.120 0.021 0.000 0.248 149 V C 2.472 178.358 176.094 -0.348 0.000 1.053 149 V CA 1.873 64.019 62.300 -0.256 0.000 1.027 149 V CB -0.450 31.296 31.823 -0.129 0.000 0.646 149 V HN 0.354 nan 8.190 nan 0.000 0.447 150 L N -1.246 119.681 121.223 -0.493 0.000 2.017 150 L HA -0.170 4.183 4.340 0.021 0.000 0.208 150 L C 2.553 179.325 176.870 -0.163 0.000 1.073 150 L CA 1.670 56.312 54.840 -0.331 0.000 0.745 150 L CB -0.794 41.069 42.059 -0.326 0.000 0.894 150 L HN 0.260 nan 8.230 nan 0.000 0.432 151 F N 0.668 120.388 119.950 -0.383 0.000 2.134 151 F HA -0.190 4.350 4.527 0.021 0.000 0.299 151 F C 2.565 178.252 175.800 -0.188 0.000 1.097 151 F CA 1.049 58.818 58.000 -0.385 0.000 1.264 151 F CB -1.007 37.727 39.000 -0.444 0.000 1.001 151 F HN 0.124 nan 8.300 nan 0.000 0.479 152 E N -0.198 119.982 120.200 -0.034 0.000 2.106 152 E HA -0.145 4.218 4.350 0.021 0.000 0.192 152 E C 1.982 178.528 176.600 -0.089 0.000 0.984 152 E CA 0.969 57.333 56.400 -0.059 0.000 0.806 152 E CB -0.182 29.468 29.700 -0.084 0.000 0.750 152 E HN 0.392 nan 8.360 nan 0.000 0.458 153 N N -0.560 118.002 118.700 -0.230 0.000 2.333 153 N HA -0.034 4.718 4.740 0.021 0.000 0.178 153 N C 0.783 176.175 175.510 -0.197 0.000 1.018 153 N CA 0.917 53.741 53.050 -0.377 0.000 0.882 153 N CB 0.253 38.258 38.487 -0.802 0.000 0.984 153 N HN 0.127 nan 8.380 nan 0.000 0.434 154 F N -0.752 119.344 119.950 0.244 0.000 2.784 154 F HA 0.368 4.908 4.527 0.021 0.000 0.323 154 F C 2.164 178.197 175.800 0.388 0.000 1.085 154 F CA -0.574 57.610 58.000 0.306 0.000 1.196 154 F CB -0.566 38.660 39.000 0.375 0.000 1.053 154 F HN -0.127 nan 8.300 nan 0.000 0.578 155 G N 0.727 109.854 108.800 0.544 0.000 2.509 155 G HA2 -0.209 3.764 3.960 0.021 0.000 0.218 155 G HA3 -0.209 3.764 3.960 0.021 0.000 0.218 155 G C 1.354 176.417 174.900 0.271 0.000 1.124 155 G CA 1.117 46.502 45.100 0.476 0.000 0.776 155 G HN 0.411 nan 8.290 nan 0.000 0.547 156 D N 0.313 120.839 120.400 0.209 0.000 2.264 156 D HA -0.058 4.595 4.640 0.021 0.000 0.208 156 D C 2.155 178.542 176.300 0.145 0.000 0.966 156 D CA 0.636 54.717 54.000 0.136 0.000 0.864 156 D CB -0.126 40.738 40.800 0.107 0.000 0.933 156 D HN 0.367 nan 8.370 nan 0.000 0.499 157 R N -0.388 120.228 120.500 0.194 0.000 2.320 157 R HA 0.247 4.599 4.340 0.021 0.000 0.193 157 R C 0.180 176.554 176.300 0.123 0.000 0.885 157 R CA -0.064 56.124 56.100 0.146 0.000 1.085 157 R CB 1.087 31.474 30.300 0.145 0.000 1.253 157 R HN -0.063 nan 8.270 nan 0.000 0.636 158 V N 2.880 122.892 119.914 0.163 0.000 2.461 158 V HA 0.153 4.286 4.120 0.021 0.000 0.275 158 V C 0.485 176.670 176.094 0.151 0.000 1.047 158 V CA 0.144 62.435 62.300 -0.015 0.000 0.955 158 V CB 1.570 33.187 31.823 -0.345 0.000 0.988 158 V HN 0.182 nan 8.190 nan 0.000 0.471 159 K N 2.750 123.147 120.400 -0.004 0.000 2.438 159 K HA 0.316 4.649 4.320 0.021 0.000 0.206 159 K C -0.158 176.479 176.600 0.062 0.000 1.081 159 K CA -0.039 56.343 56.287 0.159 0.000 1.053 159 K CB 0.615 33.167 32.500 0.086 0.000 0.908 159 K HN 0.526 nan 8.250 nan 0.000 0.556 160 N N 0.327 118.823 118.700 -0.339 0.000 2.504 160 N HA 0.225 4.977 4.740 0.021 0.000 0.280 160 N C -1.390 173.748 175.510 -0.620 0.000 1.052 160 N CA -0.301 52.383 53.050 -0.610 0.000 0.887 160 N CB 1.166 38.714 38.487 -1.565 0.000 1.323 160 N HN -0.080 nan 8.380 nan 0.000 0.509 161 W N 2.112 123.267 121.300 -0.240 0.000 2.844 161 W HA 0.607 5.280 4.660 0.021 0.000 0.340 161 W C -0.210 176.238 176.519 -0.118 0.000 1.093 161 W CA -0.502 56.721 57.345 -0.204 0.000 1.212 161 W CB 1.432 30.703 29.460 -0.315 0.000 1.422 161 W HN 0.197 nan 8.180 nan 0.000 0.515 162 I N 2.288 122.939 120.570 0.134 0.000 2.418 162 I HA 0.185 4.368 4.170 0.021 0.000 0.287 162 I C 1.258 177.433 176.117 0.097 0.000 1.008 162 I CA -0.441 60.884 61.300 0.043 0.000 1.104 162 I CB 2.227 40.240 38.000 0.022 0.000 1.264 162 I HN 0.645 nan 8.210 nan 0.000 0.438 163 T N 4.547 119.159 114.554 0.095 0.000 2.639 163 T HA 0.089 4.451 4.350 0.021 0.000 0.261 163 T C 0.580 175.460 174.700 0.301 0.000 1.053 163 T CA 0.852 63.123 62.100 0.285 0.000 1.158 163 T CB -0.068 69.035 68.868 0.393 0.000 0.863 163 T HN 0.343 nan 8.240 nan 0.000 0.413 164 L N 1.472 122.735 121.223 0.067 0.000 2.386 164 L HA 0.548 4.901 4.340 0.021 0.000 0.271 164 L C -0.830 175.958 176.870 -0.138 0.000 0.993 164 L CA -1.082 53.759 54.840 0.001 0.000 0.819 164 L CB 1.882 43.827 42.059 -0.191 0.000 1.294 164 L HN 0.133 nan 8.230 nan 0.000 0.414 165 N N 1.936 120.580 118.700 -0.093 0.000 2.419 165 N HA 0.152 4.905 4.740 0.021 0.000 0.264 165 N C -0.634 174.842 175.510 -0.056 0.000 1.031 165 N CA -0.105 52.789 53.050 -0.259 0.000 0.951 165 N CB 0.529 38.553 38.487 -0.772 0.000 1.101 165 N HN 0.584 nan 8.380 nan 0.000 0.488 166 E N 1.881 122.014 120.200 -0.113 0.000 2.222 166 E HA -0.176 4.187 4.350 0.021 0.000 0.189 166 E C -1.751 174.814 176.600 -0.057 0.000 1.415 166 E CA 0.052 56.465 56.400 0.022 0.000 0.689 166 E CB -0.546 29.282 29.700 0.214 0.000 1.107 166 E HN 0.676 nan 8.360 nan 0.000 0.350 167 P HA -0.209 nan 4.420 nan 0.000 0.220 167 P C 1.270 178.469 177.300 -0.168 0.000 1.148 167 P CA 1.107 63.948 63.100 -0.431 0.000 0.803 167 P CB -0.049 31.159 31.700 -0.820 0.000 0.782 168 W N 1.251 122.480 121.300 -0.117 0.000 2.335 168 W HA -0.211 4.458 4.660 0.015 0.000 0.311 168 W C 2.071 178.447 176.519 -0.239 0.000 1.213 168 W CA 1.573 58.907 57.345 -0.018 0.000 1.274 168 W CB -0.956 28.496 29.460 -0.014 0.000 1.148 168 W HN -0.300 nan 8.180 nan 0.000 0.498 169 V N 0.171 120.086 119.914 0.001 0.000 2.295 169 V HA -0.348 3.784 4.120 0.021 0.000 0.246 169 V C 2.139 177.849 176.094 -0.641 0.000 1.049 169 V CA 1.935 64.044 62.300 -0.319 0.000 1.024 169 V CB -1.500 30.215 31.823 -0.180 0.000 0.648 169 V HN 0.157 nan 8.190 nan 0.000 0.447 170 V N 0.291 119.825 119.914 -0.633 0.000 2.282 170 V HA -0.317 3.816 4.120 0.021 0.000 0.249 170 V C 2.657 178.525 176.094 -0.377 0.000 1.057 170 V CA 2.408 64.352 62.300 -0.594 0.000 1.032 170 V CB -1.155 30.358 31.823 -0.516 0.000 0.645 170 V HN 0.579 nan 8.190 nan 0.000 0.447 171 A N -0.263 122.293 122.820 -0.440 0.000 1.840 171 A HA -0.062 4.271 4.320 0.021 0.000 0.214 171 A C 2.092 179.373 177.584 -0.504 0.000 1.198 171 A CA 1.612 53.399 52.037 -0.416 0.000 0.608 171 A CB -0.383 18.345 19.000 -0.454 0.000 0.839 171 A HN 0.390 nan 8.150 nan 0.000 0.443 172 I N -0.101 119.921 120.570 -0.912 0.000 2.339 172 I HA -0.078 4.105 4.170 0.021 0.000 0.245 172 I C 2.423 177.861 176.117 -1.132 0.000 1.096 172 I CA 0.995 61.597 61.300 -1.164 0.000 1.408 172 I CB -1.314 35.583 38.000 -1.838 0.000 1.092 172 I HN 0.112 nan 8.210 nan 0.000 0.423 173 V N 1.316 120.603 119.914 -1.044 0.000 2.548 173 V HA -0.062 4.070 4.120 0.021 0.000 0.249 173 V C 2.589 178.380 176.094 -0.504 0.000 1.055 173 V CA 1.757 63.628 62.300 -0.714 0.000 1.065 173 V CB -1.322 30.080 31.823 -0.701 0.000 0.681 173 V HN 0.484 nan 8.190 nan 0.000 0.462 174 G N -0.926 107.578 108.800 -0.494 0.000 2.408 174 G HA2 -0.145 3.827 3.960 0.021 0.000 0.215 174 G HA3 -0.145 3.827 3.960 0.021 0.000 0.215 174 G C 1.196 175.746 174.900 -0.585 0.000 1.156 174 G CA 0.678 45.469 45.100 -0.515 0.000 0.793 174 G HN 0.661 nan 8.290 nan 0.000 0.535 175 H N -2.030 116.848 119.070 -0.319 0.000 3.241 175 H HA 0.356 4.927 4.556 0.025 0.000 0.260 175 H C 1.536 176.741 175.328 -0.205 0.000 1.084 175 H CA -0.230 55.685 56.048 -0.221 0.000 1.203 175 H CB 0.789 30.435 29.762 -0.193 0.000 1.524 175 H HN 0.254 nan 8.280 nan 0.000 0.521 176 L N -0.929 120.182 121.223 -0.187 0.000 2.435 176 L HA 0.126 4.478 4.340 0.021 0.000 0.195 176 L C 1.058 177.957 176.870 0.048 0.000 1.072 176 L CA 1.151 55.916 54.840 -0.126 0.000 0.833 176 L CB -0.284 41.625 42.059 -0.251 0.000 1.081 176 L HN 0.044 nan 8.230 nan 0.000 0.485 177 Y N 0.806 121.027 120.300 -0.132 0.000 2.420 177 Y HA 0.375 4.935 4.550 0.016 0.000 0.292 177 Y C 2.046 177.905 175.900 -0.068 0.000 1.119 177 Y CA 0.068 58.116 58.100 -0.086 0.000 1.229 177 Y CB -1.006 37.392 38.460 -0.103 0.000 1.026 177 Y HN 0.326 nan 8.280 nan 0.000 0.554 178 G N -0.484 108.331 108.800 0.026 0.000 2.155 178 G HA2 -0.290 3.683 3.960 0.021 0.000 0.257 178 G HA3 -0.290 3.683 3.960 0.021 0.000 0.257 178 G C 1.044 175.999 174.900 0.091 0.000 0.983 178 G CA 0.597 45.704 45.100 0.011 0.000 0.676 178 G HN 0.289 nan 8.290 nan 0.000 0.528 179 V N -0.382 119.575 119.914 0.071 0.000 3.052 179 V HA 0.164 4.297 4.120 0.021 0.000 0.254 179 V C 1.266 177.535 176.094 0.291 0.000 1.100 179 V CA 1.481 63.898 62.300 0.194 0.000 1.112 179 V CB -0.230 31.672 31.823 0.131 0.000 0.738 179 V HN 0.654 nan 8.190 nan 0.000 0.469 180 H N -1.289 117.627 119.070 -0.257 0.000 2.710 180 H HA 0.660 5.220 4.556 0.007 0.000 0.361 180 H C 0.270 174.682 175.328 -1.527 0.000 1.175 180 H CA -0.677 54.984 56.048 -0.644 0.000 1.206 180 H CB 1.611 31.184 29.762 -0.315 0.000 1.750 180 H HN 0.306 nan 8.280 nan 0.000 0.553 181 A N 2.251 123.779 122.820 -2.154 0.000 2.561 181 A HA 0.012 4.345 4.320 0.021 0.000 0.234 181 A C -1.674 175.413 177.584 -0.828 0.000 1.055 181 A CA -0.746 50.292 52.037 -1.665 0.000 0.756 181 A CB -0.173 17.896 19.000 -1.551 0.000 0.986 181 A HN 0.588 nan 8.150 nan 0.000 0.505 182 P HA 0.145 nan 4.420 nan 0.000 0.257 182 P C 0.677 177.796 177.300 -0.302 0.000 1.325 182 P CA 0.883 63.735 63.100 -0.414 0.000 0.850 182 P CB -0.014 31.550 31.700 -0.227 0.000 1.324 183 G N 0.293 108.816 108.800 -0.463 0.000 2.248 183 G HA2 -0.249 3.724 3.960 0.021 0.000 0.263 183 G HA3 -0.249 3.724 3.960 0.021 0.000 0.263 183 G C -0.105 174.772 174.900 -0.039 0.000 1.082 183 G CA -0.130 44.924 45.100 -0.077 0.000 0.863 183 G HN 0.264 nan 8.290 nan 0.000 0.495 184 M N -0.784 118.726 119.600 -0.151 0.000 2.598 184 M HA 0.616 5.109 4.480 0.021 0.000 0.317 184 M C 0.786 177.066 176.300 -0.034 0.000 1.201 184 M CA -0.618 54.644 55.300 -0.064 0.000 0.971 184 M CB 1.668 34.239 32.600 -0.049 0.000 1.657 184 M HN 0.077 nan 8.290 nan 0.000 0.470 185 R N 1.634 122.136 120.500 0.004 0.000 2.547 185 R HA 0.291 4.643 4.340 0.021 0.000 0.280 185 R C -1.521 174.791 176.300 0.020 0.000 1.630 185 R CA -0.358 55.754 56.100 0.019 0.000 1.470 185 R CB 0.606 30.928 30.300 0.037 0.000 1.178 185 R HN 0.576 nan 8.270 nan 0.000 0.591 186 D N 2.718 123.127 120.400 0.014 0.000 2.616 186 D HA 0.102 4.755 4.640 0.021 0.000 0.238 186 D C 0.441 176.739 176.300 -0.003 0.000 1.354 186 D CA -0.479 53.537 54.000 0.026 0.000 0.970 186 D CB 1.612 42.438 40.800 0.044 0.000 1.369 186 D HN 0.315 nan 8.370 nan 0.000 0.585 187 I N 3.642 124.175 120.570 -0.062 0.000 2.361 187 I HA -0.252 3.930 4.170 0.021 0.000 0.251 187 I C 1.095 177.071 176.117 -0.234 0.000 1.133 187 I CA 1.182 62.328 61.300 -0.256 0.000 1.413 187 I CB 0.143 37.788 38.000 -0.592 0.000 1.073 187 I HN 0.426 nan 8.210 nan 0.000 0.424 188 Y N -0.441 119.741 120.300 -0.196 0.000 2.220 188 Y HA -0.171 4.391 4.550 0.020 0.000 0.291 188 Y C 2.425 178.321 175.900 -0.007 0.000 1.129 188 Y CA 1.371 59.448 58.100 -0.038 0.000 1.161 188 Y CB -0.861 37.596 38.460 -0.005 0.000 0.997 188 Y HN -0.057 nan 8.280 nan 0.000 0.522 189 V N -0.121 119.869 119.914 0.128 0.000 2.295 189 V HA -0.344 3.789 4.120 0.021 0.000 0.246 189 V C 2.526 178.577 176.094 -0.072 0.000 1.049 189 V CA 1.785 64.110 62.300 0.041 0.000 1.024 189 V CB -1.401 30.459 31.823 0.061 0.000 0.648 189 V HN 0.459 nan 8.190 nan 0.000 0.447 190 A N -0.638 122.112 122.820 -0.118 0.000 1.940 190 A HA -0.198 4.135 4.320 0.021 0.000 0.219 190 A C 2.012 179.346 177.584 -0.416 0.000 1.176 190 A CA 1.924 53.775 52.037 -0.311 0.000 0.631 190 A CB -0.685 18.084 19.000 -0.384 0.000 0.814 190 A HN 0.494 nan 8.150 nan 0.000 0.446 191 F N -0.361 119.490 119.950 -0.164 0.000 2.367 191 F HA -0.015 4.527 4.527 0.024 0.000 0.298 191 F C 2.418 178.154 175.800 -0.106 0.000 1.094 191 F CA 0.842 58.746 58.000 -0.159 0.000 1.409 191 F CB -0.026 38.860 39.000 -0.190 0.000 1.064 191 F HN 0.048 nan 8.300 nan 0.000 0.528 192 R N 0.412 120.955 120.500 0.073 0.000 2.096 192 R HA -0.069 4.284 4.340 0.021 0.000 0.235 192 R C 2.338 178.665 176.300 0.045 0.000 1.127 192 R CA 1.169 57.314 56.100 0.075 0.000 0.968 192 R CB -1.558 28.778 30.300 0.061 0.000 0.861 192 R HN 0.290 nan 8.270 nan 0.000 0.440 193 A N 0.718 123.478 122.820 -0.101 0.000 1.873 193 A HA -0.090 4.243 4.320 0.021 0.000 0.215 193 A C 2.489 180.010 177.584 -0.105 0.000 1.186 193 A CA 1.505 53.444 52.037 -0.164 0.000 0.616 193 A CB -0.671 18.012 19.000 -0.529 0.000 0.823 193 A HN 0.070 nan 8.150 nan 0.000 0.442 194 V N -0.257 119.587 119.914 -0.117 0.000 2.250 194 V HA -0.362 3.771 4.120 0.021 0.000 0.250 194 V C 2.518 178.723 176.094 0.185 0.000 1.060 194 V CA 2.767 65.082 62.300 0.025 0.000 1.030 194 V CB -1.050 30.726 31.823 -0.080 0.000 0.643 194 V HN 0.831 nan 8.190 nan 0.000 0.445 195 H N 0.461 119.598 119.070 0.111 0.000 2.357 195 H HA -0.081 4.487 4.556 0.021 0.000 0.301 195 H C 2.218 177.641 175.328 0.158 0.000 1.082 195 H CA 1.919 58.088 56.048 0.203 0.000 1.342 195 H CB -0.091 29.783 29.762 0.188 0.000 1.389 195 H HN 0.357 nan 8.280 nan 0.000 0.511 196 N N 0.041 118.831 118.700 0.151 0.000 2.244 196 N HA -0.093 4.659 4.740 0.021 0.000 0.183 196 N C 2.022 177.606 175.510 0.122 0.000 1.016 196 N CA 0.767 53.885 53.050 0.113 0.000 0.866 196 N CB -0.175 38.409 38.487 0.162 0.000 0.980 196 N HN 0.359 nan 8.380 nan 0.000 0.430 197 L N 0.620 121.859 121.223 0.027 0.000 2.017 197 L HA -0.134 4.219 4.340 0.021 0.000 0.208 197 L C 2.240 179.091 176.870 -0.033 0.000 1.073 197 L CA 0.895 55.613 54.840 -0.202 0.000 0.745 197 L CB -0.465 41.370 42.059 -0.373 0.000 0.894 197 L HN 0.108 nan 8.230 nan 0.000 0.432 198 L N -0.726 120.549 121.223 0.086 0.000 2.012 198 L HA -0.254 4.099 4.340 0.021 0.000 0.210 198 L C 2.860 179.774 176.870 0.074 0.000 1.073 198 L CA 1.482 56.393 54.840 0.118 0.000 0.748 198 L CB -0.445 41.668 42.059 0.090 0.000 0.891 198 L HN 0.194 nan 8.230 nan 0.000 0.431 199 R N -0.471 120.014 120.500 -0.024 0.000 2.081 199 R HA -0.130 4.223 4.340 0.021 0.000 0.235 199 R C 2.400 178.734 176.300 0.056 0.000 1.131 199 R CA 1.290 57.378 56.100 -0.020 0.000 0.960 199 R CB -0.509 29.751 30.300 -0.066 0.000 0.856 199 R HN 0.376 nan 8.270 nan 0.000 0.436 200 A N 0.632 123.513 122.820 0.101 0.000 1.873 200 A HA -0.233 4.099 4.320 0.021 0.000 0.215 200 A C 1.973 179.711 177.584 0.256 0.000 1.186 200 A CA 1.817 53.973 52.037 0.198 0.000 0.616 200 A CB -0.799 18.300 19.000 0.165 0.000 0.823 200 A HN 0.507 nan 8.150 nan 0.000 0.442 201 H N 0.234 119.332 119.070 0.048 0.000 2.289 201 H HA -0.079 4.490 4.556 0.021 0.000 0.296 201 H C 2.036 177.422 175.328 0.096 0.000 1.091 201 H CA 2.526 58.625 56.048 0.085 0.000 1.274 201 H CB -0.363 29.382 29.762 -0.028 0.000 1.364 201 H HN 0.362 nan 8.280 nan 0.000 0.490 202 A N 1.134 123.849 122.820 -0.175 0.000 1.930 202 A HA -0.124 4.209 4.320 0.021 0.000 0.217 202 A C 2.431 179.943 177.584 -0.121 0.000 1.175 202 A CA 1.336 53.240 52.037 -0.222 0.000 0.627 202 A CB -0.378 18.594 19.000 -0.047 0.000 0.815 202 A HN 0.391 nan 8.150 nan 0.000 0.443 203 R N -0.287 120.204 120.500 -0.016 0.000 2.105 203 R HA -0.113 4.240 4.340 0.021 0.000 0.239 203 R C 2.397 178.708 176.300 0.018 0.000 1.135 203 R CA 1.423 57.533 56.100 0.017 0.000 0.967 203 R CB -0.988 29.350 30.300 0.063 0.000 0.861 203 R HN 0.541 nan 8.270 nan 0.000 0.442 204 A N 0.592 123.440 122.820 0.047 0.000 1.898 204 A HA -0.090 4.243 4.320 0.021 0.000 0.216 204 A C 2.478 180.096 177.584 0.057 0.000 1.181 204 A CA 1.401 53.458 52.037 0.034 0.000 0.620 204 A CB -0.524 18.500 19.000 0.040 0.000 0.819 204 A HN 0.097 nan 8.150 nan 0.000 0.442 205 V N 0.238 120.086 119.914 -0.110 0.000 2.287 205 V HA -0.299 3.834 4.120 0.021 0.000 0.248 205 V C 2.510 178.585 176.094 -0.031 0.000 1.053 205 V CA 2.456 64.676 62.300 -0.133 0.000 1.027 205 V CB -0.737 30.923 31.823 -0.271 0.000 0.646 205 V HN 0.659 nan 8.190 nan 0.000 0.447 206 K N -0.094 120.280 120.400 -0.044 0.000 2.032 206 K HA -0.181 4.151 4.320 0.021 0.000 0.209 206 K C 2.023 178.615 176.600 -0.012 0.000 1.048 206 K CA 1.802 58.072 56.287 -0.028 0.000 0.927 206 K CB -0.275 32.208 32.500 -0.028 0.000 0.712 206 K HN 0.325 nan 8.250 nan 0.000 0.441 207 V N 0.843 120.773 119.914 0.028 0.000 2.427 207 V HA -0.208 3.925 4.120 0.021 0.000 0.248 207 V C 1.961 178.065 176.094 0.016 0.000 1.051 207 V CA 1.641 63.971 62.300 0.049 0.000 1.048 207 V CB -0.593 31.291 31.823 0.102 0.000 0.666 207 V HN 0.319 nan 8.190 nan 0.000 0.456 208 F N 1.739 121.544 119.950 -0.242 0.000 2.091 208 F HA -0.206 4.335 4.527 0.022 0.000 0.299 208 F C 2.583 178.104 175.800 -0.465 0.000 1.103 208 F CA 1.701 59.235 58.000 -0.777 0.000 1.228 208 F CB -0.258 38.193 39.000 -0.916 0.000 0.984 208 F HN 0.023 nan 8.300 nan 0.000 0.477 209 R N 0.789 121.145 120.500 -0.240 0.000 2.159 209 R HA -0.164 4.188 4.340 0.021 0.000 0.237 209 R C 1.899 178.057 176.300 -0.237 0.000 1.131 209 R CA 1.680 57.637 56.100 -0.238 0.000 0.982 209 R CB -1.170 29.070 30.300 -0.101 0.000 0.868 209 R HN 0.513 nan 8.270 nan 0.000 0.453 210 E N -0.645 119.439 120.200 -0.193 0.000 2.371 210 E HA -0.007 4.355 4.350 0.021 0.000 0.194 210 E C 0.948 177.439 176.600 -0.182 0.000 1.012 210 E CA 1.085 57.395 56.400 -0.149 0.000 0.860 210 E CB 0.304 29.951 29.700 -0.089 0.000 0.811 210 E HN 0.293 nan 8.360 nan 0.000 0.502 211 T N -0.543 113.846 114.554 -0.276 0.000 3.026 211 T HA 0.113 4.475 4.350 0.021 0.000 0.245 211 T C 0.656 175.142 174.700 -0.356 0.000 1.004 211 T CA 0.037 61.988 62.100 -0.250 0.000 1.069 211 T CB 0.807 69.587 68.868 -0.146 0.000 1.005 211 T HN -0.150 nan 8.240 nan 0.000 0.472 212 V N 3.408 122.929 119.914 -0.655 0.000 2.313 212 V HA 0.275 4.408 4.120 0.021 0.000 0.262 212 V C 0.067 175.748 176.094 -0.688 0.000 1.011 212 V CA -0.768 61.108 62.300 -0.707 0.000 0.858 212 V CB 0.549 31.725 31.823 -1.078 0.000 1.104 212 V HN 0.344 nan 8.190 nan 0.000 0.456 213 K N 0.915 121.083 120.400 -0.387 0.000 3.025 213 K HA 0.113 4.445 4.320 0.021 0.000 0.260 213 K C 0.180 176.674 176.600 -0.176 0.000 1.023 213 K CA 0.171 56.297 56.287 -0.269 0.000 1.194 213 K CB 0.188 32.581 32.500 -0.177 0.000 1.094 213 K HN 0.402 nan 8.250 nan 0.000 0.460 214 D N -0.426 119.865 120.400 -0.182 0.000 2.401 214 D HA 0.060 4.713 4.640 0.021 0.000 0.269 214 D C 0.652 176.949 176.300 -0.005 0.000 1.117 214 D CA 0.127 54.087 54.000 -0.068 0.000 0.829 214 D CB 0.682 41.463 40.800 -0.031 0.000 1.350 214 D HN 0.253 nan 8.370 nan 0.000 0.529 215 G N 0.121 108.906 108.800 -0.025 0.000 2.557 215 G HA2 0.522 4.495 3.960 0.021 0.000 0.292 215 G HA3 0.522 4.495 3.960 0.021 0.000 0.292 215 G C -0.348 174.799 174.900 0.412 0.000 1.237 215 G CA -0.326 44.930 45.100 0.260 0.000 0.978 215 G HN -0.068 nan 8.290 nan 0.000 0.498 216 K N -0.755 119.910 120.400 0.442 0.000 2.316 216 K HA 0.595 4.928 4.320 0.021 0.000 0.251 216 K C -1.276 175.430 176.600 0.177 0.000 0.934 216 K CA -0.554 55.946 56.287 0.355 0.000 0.802 216 K CB 2.700 35.384 32.500 0.306 0.000 1.171 216 K HN 0.360 nan 8.250 nan 0.000 0.426 217 I N 0.830 121.354 120.570 -0.077 0.000 2.647 217 I HA 0.608 4.790 4.170 0.021 0.000 0.295 217 I C -0.581 175.194 176.117 -0.570 0.000 1.078 217 I CA -0.192 60.848 61.300 -0.433 0.000 1.048 217 I CB 1.941 39.319 38.000 -1.037 0.000 1.239 217 I HN 0.780 nan 8.210 nan 0.000 0.421 218 G N 6.174 114.409 108.800 -0.942 0.000 2.947 218 G HA2 0.671 4.644 3.960 0.021 0.000 0.293 218 G HA3 0.671 4.644 3.960 0.021 0.000 0.293 218 G C -1.931 172.600 174.900 -0.615 0.000 1.243 218 G CA -0.569 43.805 45.100 -1.210 0.000 0.802 218 G HN 0.718 nan 8.290 nan 0.000 0.560 219 I N -0.912 119.304 120.570 -0.590 0.000 2.842 219 I HA 0.610 4.793 4.170 0.021 0.000 0.297 219 I C -1.573 174.090 176.117 -0.758 0.000 1.380 219 I CA -0.866 60.093 61.300 -0.569 0.000 1.018 219 I CB 2.226 39.819 38.000 -0.679 0.000 1.311 219 I HN 0.389 nan 8.210 nan 0.000 0.439 220 V N 6.801 126.244 119.914 -0.784 0.000 2.459 220 V HA 0.548 4.681 4.120 0.021 0.000 0.295 220 V C -0.934 174.663 176.094 -0.829 0.000 1.029 220 V CA -0.290 61.635 62.300 -0.626 0.000 0.874 220 V CB 1.575 33.221 31.823 -0.294 0.000 0.985 220 V HN 0.460 nan 8.190 nan 0.000 0.438 221 F N 3.735 123.677 119.950 -0.013 0.000 2.532 221 F HA 0.503 5.042 4.527 0.020 0.000 0.321 221 F C 0.574 176.415 175.800 0.069 0.000 1.089 221 F CA -1.222 56.782 58.000 0.007 0.000 0.926 221 F CB 1.302 40.361 39.000 0.097 0.000 1.168 221 F HN 0.554 nan 8.300 nan 0.000 0.459 222 N N 2.281 121.123 118.700 0.238 0.000 2.482 222 N HA 0.239 4.991 4.740 0.021 0.000 0.260 222 N C -1.202 174.411 175.510 0.171 0.000 1.236 222 N CA -0.236 52.918 53.050 0.173 0.000 0.938 222 N CB 0.933 39.485 38.487 0.109 0.000 1.128 222 N HN 0.645 nan 8.380 nan 0.000 0.448 223 N N -0.685 118.120 118.700 0.174 0.000 2.324 223 N HA 0.350 5.102 4.740 0.021 0.000 0.285 223 N C -0.905 174.691 175.510 0.144 0.000 1.076 223 N CA -0.664 52.516 53.050 0.217 0.000 0.864 223 N CB 2.321 41.057 38.487 0.414 0.000 1.632 223 N HN 0.743 nan 8.380 nan 0.000 0.478 224 G N 0.056 108.833 108.800 -0.038 0.000 2.454 224 G HA2 0.389 4.362 3.960 0.021 0.000 0.329 224 G HA3 0.389 4.362 3.960 0.021 0.000 0.329 224 G C -1.574 173.129 174.900 -0.328 0.000 1.177 224 G CA -0.220 44.668 45.100 -0.352 0.000 0.951 224 G HN 0.435 nan 8.290 nan 0.000 0.485 225 Y N 1.803 121.926 120.300 -0.296 0.000 2.454 225 Y HA 0.590 5.152 4.550 0.020 0.000 0.345 225 Y C -1.137 174.477 175.900 -0.477 0.000 0.970 225 Y CA -2.357 55.545 58.100 -0.329 0.000 1.204 225 Y CB 0.025 38.437 38.460 -0.080 0.000 1.122 225 Y HN 0.248 nan 8.280 nan 0.000 0.514 226 F N 4.351 124.158 119.950 -0.238 0.000 2.405 226 F HA 0.425 4.963 4.527 0.019 0.000 0.355 226 F C 0.249 175.743 175.800 -0.509 0.000 1.121 226 F CA -0.619 57.242 58.000 -0.231 0.000 1.112 226 F CB 0.922 39.918 39.000 -0.007 0.000 1.126 226 F HN 0.381 nan 8.300 nan 0.000 0.481 227 E N 4.763 124.798 120.200 -0.275 0.000 2.212 227 E HA 0.373 4.735 4.350 0.021 0.000 0.268 227 E C -2.560 174.008 176.600 -0.053 0.000 0.902 227 E CA -2.314 53.920 56.400 -0.276 0.000 0.779 227 E CB 2.016 31.485 29.700 -0.384 0.000 1.172 227 E HN 0.223 nan 8.360 nan 0.000 0.409 228 P HA 0.080 nan 4.420 nan 0.000 0.284 228 P C -0.302 177.014 177.300 0.026 0.000 1.253 228 P CA -0.090 63.026 63.100 0.026 0.000 0.800 228 P CB 1.437 33.154 31.700 0.028 0.000 0.961 229 A N 2.529 125.379 122.820 0.049 0.000 2.172 229 A HA 0.089 4.422 4.320 0.021 0.000 0.216 229 A C 1.003 178.610 177.584 0.038 0.000 1.154 229 A CA 1.362 53.428 52.037 0.048 0.000 0.701 229 A CB -0.671 18.367 19.000 0.064 0.000 0.789 229 A HN 0.760 nan 8.150 nan 0.000 0.465 230 S N -2.217 113.504 115.700 0.035 0.000 2.727 230 S HA 0.519 5.002 4.470 0.021 0.000 0.278 230 S C -0.829 173.786 174.600 0.026 0.000 1.186 230 S CA -0.916 57.301 58.200 0.029 0.000 0.836 230 S CB 0.732 63.951 63.200 0.032 0.000 1.186 230 S HN 0.275 nan 8.310 nan 0.000 0.499 237 R N 1.523 122.065 120.500 0.069 0.000 2.189 237 R HA 0.200 4.553 4.340 0.021 0.000 0.218 237 R C 2.207 178.585 176.300 0.130 0.000 1.074 237 R CA 1.805 57.958 56.100 0.088 0.000 0.991 237 R CB -0.003 30.328 30.300 0.052 0.000 0.883 237 R HN 0.990 nan 8.270 nan 0.000 0.457 238 A N 0.254 123.150 122.820 0.127 0.000 1.968 238 A HA -0.022 4.311 4.320 0.021 0.000 0.217 238 A C 2.104 179.750 177.584 0.103 0.000 1.169 238 A CA 0.950 53.066 52.037 0.132 0.000 0.638 238 A CB -0.193 18.875 19.000 0.112 0.000 0.812 238 A HN 0.196 nan 8.150 nan 0.000 0.446 239 V N -0.259 119.708 119.914 0.089 0.000 2.358 239 V HA -0.219 3.914 4.120 0.021 0.000 0.246 239 V C 2.599 178.763 176.094 0.116 0.000 1.047 239 V CA 2.225 64.572 62.300 0.079 0.000 1.035 239 V CB -0.717 31.158 31.823 0.087 0.000 0.658 239 V HN 0.603 nan 8.190 nan 0.000 0.452 240 R N -0.701 119.890 120.500 0.151 0.000 2.083 240 R HA -0.206 4.146 4.340 0.021 0.000 0.237 240 R C 2.205 178.616 176.300 0.185 0.000 1.137 240 R CA 2.147 58.361 56.100 0.191 0.000 0.951 240 R CB -0.472 29.930 30.300 0.169 0.000 0.851 240 R HN 0.505 nan 8.270 nan 0.000 0.434 241 F N 0.415 120.382 119.950 0.029 0.000 2.102 241 F HA -0.248 4.292 4.527 0.020 0.000 0.298 241 F C 1.936 177.714 175.800 -0.037 0.000 1.105 241 F CA 1.503 59.499 58.000 -0.007 0.000 1.239 241 F CB -0.127 38.832 39.000 -0.068 0.000 0.991 241 F HN -0.009 nan 8.300 nan 0.000 0.474 242 M N -0.228 119.178 119.600 -0.323 0.000 2.086 242 M HA -0.216 4.276 4.480 0.021 0.000 0.261 242 M C 2.337 178.310 176.300 -0.545 0.000 1.067 242 M CA 2.036 56.900 55.300 -0.727 0.000 1.116 242 M CB -1.919 29.917 32.600 -1.272 0.000 1.348 242 M HN 0.377 nan 8.290 nan 0.000 0.407 243 H N 0.473 119.417 119.070 -0.209 0.000 2.352 243 H HA -0.140 4.428 4.556 0.021 0.000 0.299 243 H C 1.962 177.240 175.328 -0.084 0.000 1.097 243 H CA 2.237 58.342 56.048 0.096 0.000 1.311 243 H CB -0.020 29.912 29.762 0.283 0.000 1.377 243 H HN 0.477 nan 8.280 nan 0.000 0.504 244 Q N -1.585 118.096 119.800 -0.199 0.000 2.172 244 Q HA -0.064 4.289 4.340 0.021 0.000 0.200 244 Q C 1.669 177.541 176.000 -0.213 0.000 0.964 244 Q CA 1.057 56.726 55.803 -0.223 0.000 0.855 244 Q CB 0.017 28.737 28.738 -0.029 0.000 0.918 244 Q HN 0.456 nan 8.270 nan 0.000 0.444 245 F N 0.740 120.379 119.950 -0.518 0.000 2.188 245 F HA 0.055 4.595 4.527 0.022 0.000 0.289 245 F C 1.672 177.270 175.800 -0.336 0.000 1.082 245 F CA 1.226 58.961 58.000 -0.442 0.000 1.282 245 F CB -0.203 38.272 39.000 -0.874 0.000 1.060 245 F HN -0.097 nan 8.300 nan 0.000 0.493 246 N N -0.828 117.416 118.700 -0.760 0.000 2.415 246 N HA -0.028 4.725 4.740 0.021 0.000 0.176 246 N C -0.043 175.079 175.510 -0.648 0.000 1.042 246 N CA 0.011 52.361 53.050 -1.165 0.000 0.902 246 N CB 0.074 38.096 38.487 -0.775 0.000 0.986 246 N HN 0.126 nan 8.380 nan 0.000 0.447 247 N N -0.635 117.851 118.700 -0.358 0.000 2.604 247 N HA 0.045 4.798 4.740 0.021 0.000 0.297 247 N C 0.559 175.856 175.510 -0.355 0.000 1.266 247 N CA -0.419 52.475 53.050 -0.259 0.000 0.961 247 N CB -0.063 38.297 38.487 -0.213 0.000 1.166 247 N HN 0.095 nan 8.380 nan 0.000 0.601 248 Y N -0.936 119.274 120.300 -0.150 0.000 2.271 248 Y HA -0.042 4.520 4.550 0.021 0.000 0.284 248 Y C -1.252 174.371 175.900 -0.462 0.000 1.189 248 Y CA 1.022 58.833 58.100 -0.482 0.000 1.229 248 Y CB -2.221 36.058 38.460 -0.302 0.000 0.973 248 Y HN 0.451 nan 8.280 nan 0.000 0.537 249 P HA -0.162 nan 4.420 nan 0.000 0.220 249 P C 1.833 179.014 177.300 -0.197 0.000 1.148 249 P CA 1.182 64.148 63.100 -0.224 0.000 0.803 249 P CB -0.098 31.488 31.700 -0.190 0.000 0.782 250 L N -1.813 119.265 121.223 -0.241 0.000 2.129 250 L HA -0.159 4.194 4.340 0.021 0.000 0.212 250 L C 1.706 178.292 176.870 -0.473 0.000 1.087 250 L CA 2.064 56.740 54.840 -0.272 0.000 0.757 250 L CB -0.997 40.853 42.059 -0.349 0.000 0.896 250 L HN -0.116 nan 8.230 nan 0.000 0.434 251 F N -2.228 117.597 119.950 -0.207 0.000 2.500 251 F HA 0.134 4.674 4.527 0.021 0.000 0.285 251 F C 2.060 177.674 175.800 -0.309 0.000 1.088 251 F CA 0.303 58.165 58.000 -0.230 0.000 1.432 251 F CB -0.313 38.530 39.000 -0.262 0.000 1.131 251 F HN -0.164 nan 8.300 nan 0.000 0.582 252 L N -0.173 120.857 121.223 -0.320 0.000 2.217 252 L HA -0.136 4.216 4.340 0.021 0.000 0.211 252 L C 1.904 178.483 176.870 -0.485 0.000 1.107 252 L CA 1.021 55.595 54.840 -0.444 0.000 0.783 252 L CB -0.582 41.046 42.059 -0.718 0.000 0.919 252 L HN 0.190 nan 8.230 nan 0.000 0.442 253 N N -0.070 118.432 118.700 -0.330 0.000 2.084 253 N HA -0.141 4.612 4.740 0.021 0.000 0.190 253 N C -0.954 174.535 175.510 -0.035 0.000 1.030 253 N CA 1.494 54.547 53.050 0.004 0.000 0.849 253 N CB -0.513 38.062 38.487 0.147 0.000 1.012 253 N HN 0.080 nan 8.380 nan 0.000 0.423 254 P HA -0.115 nan 4.420 nan 0.000 0.215 254 P C 1.139 178.372 177.300 -0.111 0.000 1.157 254 P CA 1.174 64.157 63.100 -0.196 0.000 0.868 254 P CB 0.051 31.547 31.700 -0.341 0.000 0.788 255 I N -2.796 117.692 120.570 -0.135 0.000 2.179 255 I HA -0.273 3.910 4.170 0.021 0.000 0.242 255 I C 2.141 178.109 176.117 -0.249 0.000 1.088 255 I CA 1.723 62.901 61.300 -0.203 0.000 1.357 255 I CB -0.555 37.276 38.000 -0.282 0.000 1.051 255 I HN -0.058 nan 8.210 nan 0.000 0.409 256 Y N -0.135 120.153 120.300 -0.020 0.000 2.436 256 Y HA 0.098 4.660 4.550 0.021 0.000 0.288 256 Y C 2.279 178.236 175.900 0.096 0.000 1.112 256 Y CA 0.721 58.861 58.100 0.066 0.000 1.220 256 Y CB 0.096 38.651 38.460 0.158 0.000 1.073 256 Y HN -0.050 nan 8.280 nan 0.000 0.552 257 R N -1.442 119.192 120.500 0.223 0.000 2.419 257 R HA 0.269 4.622 4.340 0.021 0.000 0.235 257 R C 0.999 177.354 176.300 0.092 0.000 0.899 257 R CA 0.604 56.808 56.100 0.173 0.000 1.048 257 R CB 0.878 31.310 30.300 0.219 0.000 1.182 257 R HN 0.279 nan 8.270 nan 0.000 0.544 258 G N 1.993 110.819 108.800 0.043 0.000 2.147 258 G HA2 -0.247 3.726 3.960 0.021 0.000 0.244 258 G HA3 -0.247 3.726 3.960 0.021 0.000 0.244 258 G C -0.461 174.445 174.900 0.010 0.000 1.005 258 G CA 0.604 45.711 45.100 0.011 0.000 0.713 258 G HN 0.375 nan 8.290 nan 0.000 0.515 259 D N -2.001 118.396 120.400 -0.005 0.000 2.653 259 D HA 0.482 5.135 4.640 0.021 0.000 0.258 259 D C -0.212 176.047 176.300 -0.069 0.000 1.252 259 D CA -0.681 53.333 54.000 0.024 0.000 0.777 259 D CB 0.542 41.419 40.800 0.128 0.000 1.339 259 D HN -0.042 nan 8.370 nan 0.000 0.422 260 Y N 0.565 120.934 120.300 0.115 0.000 2.457 260 Y HA 0.255 4.818 4.550 0.021 0.000 0.341 260 Y C -1.381 174.551 175.900 0.053 0.000 1.240 260 Y CA -0.833 57.283 58.100 0.026 0.000 1.437 260 Y CB -0.169 38.254 38.460 -0.063 0.000 1.328 260 Y HN 0.107 nan 8.280 nan 0.000 0.588 261 P HA -0.052 nan 4.420 nan 0.000 0.268 261 P C 0.655 178.048 177.300 0.156 0.000 1.208 261 P CA 0.050 63.250 63.100 0.166 0.000 0.777 261 P CB 0.624 32.402 31.700 0.129 0.000 0.875 262 E N 2.013 122.294 120.200 0.135 0.000 2.049 262 E HA -0.192 4.171 4.350 0.021 0.000 0.198 262 E C 1.349 178.021 176.600 0.120 0.000 1.007 262 E CA 1.398 57.867 56.400 0.114 0.000 0.809 262 E CB -0.288 29.472 29.700 0.099 0.000 0.749 262 E HN 0.365 nan 8.360 nan 0.000 0.450 263 L N 0.517 121.837 121.223 0.161 0.000 2.291 263 L HA -0.091 4.261 4.340 0.021 0.000 0.214 263 L C 2.507 179.567 176.870 0.317 0.000 1.120 263 L CA 0.205 55.185 54.840 0.234 0.000 0.799 263 L CB -0.190 42.066 42.059 0.328 0.000 0.925 263 L HN 0.106 nan 8.230 nan 0.000 0.446 264 V N 0.422 120.479 119.914 0.239 0.000 2.358 264 V HA -0.269 3.864 4.120 0.021 0.000 0.246 264 V C 2.418 178.526 176.094 0.022 0.000 1.047 264 V CA 1.591 64.013 62.300 0.203 0.000 1.035 264 V CB -0.302 31.616 31.823 0.158 0.000 0.658 264 V HN 0.347 nan 8.190 nan 0.000 0.452 265 L N -0.249 120.971 121.223 -0.005 0.000 2.093 265 L HA -0.194 4.159 4.340 0.021 0.000 0.208 265 L C 2.546 179.340 176.870 -0.128 0.000 1.085 265 L CA 1.825 56.600 54.840 -0.108 0.000 0.755 265 L CB -0.551 41.501 42.059 -0.011 0.000 0.904 265 L HN 0.405 nan 8.230 nan 0.000 0.435 266 E N 0.268 120.449 120.200 -0.032 0.000 2.038 266 E HA -0.302 4.061 4.350 0.021 0.000 0.195 266 E C 2.082 178.625 176.600 -0.095 0.000 1.000 266 E CA 1.816 58.187 56.400 -0.048 0.000 0.803 266 E CB -0.179 29.526 29.700 0.007 0.000 0.750 266 E HN 0.369 nan 8.360 nan 0.000 0.448 267 F N 0.081 119.900 119.950 -0.219 0.000 2.146 267 F HA 0.060 4.599 4.527 0.020 0.000 0.298 267 F C 1.623 177.148 175.800 -0.457 0.000 1.096 267 F CA 1.609 59.428 58.000 -0.302 0.000 1.275 267 F CB -0.040 38.801 39.000 -0.265 0.000 1.008 267 F HN 0.075 nan 8.300 nan 0.000 0.480 268 A N -0.725 121.619 122.820 -0.794 0.000 2.545 268 A HA 0.278 4.611 4.320 0.021 0.000 0.263 268 A C 1.725 178.642 177.584 -1.111 0.000 1.202 268 A CA 0.087 51.337 52.037 -1.312 0.000 0.959 268 A CB -0.418 17.525 19.000 -1.761 0.000 1.124 268 A HN 0.268 nan 8.150 nan 0.000 0.543 269 R N 0.946 120.995 120.500 -0.751 0.000 2.103 269 R HA -0.167 4.186 4.340 0.021 0.000 0.242 269 R C 1.818 177.789 176.300 -0.548 0.000 1.142 269 R CA 2.690 58.468 56.100 -0.536 0.000 0.960 269 R CB -0.810 29.303 30.300 -0.312 0.000 0.858 269 R HN 0.466 nan 8.270 nan 0.000 0.439 270 E N -0.655 119.110 120.200 -0.726 0.000 2.265 270 E HA -0.166 4.197 4.350 0.021 0.000 0.196 270 E C 1.625 177.900 176.600 -0.543 0.000 0.996 270 E CA 1.549 57.593 56.400 -0.593 0.000 0.832 270 E CB -0.728 28.556 29.700 -0.692 0.000 0.756 270 E HN 0.652 nan 8.360 nan 0.000 0.491 271 Y N -0.655 119.253 120.300 -0.653 0.000 2.510 271 Y HA 0.375 4.939 4.550 0.023 0.000 0.273 271 Y C 1.147 176.832 175.900 -0.359 0.000 1.119 271 Y CA -0.761 56.907 58.100 -0.720 0.000 1.286 271 Y CB -0.250 37.695 38.460 -0.859 0.000 1.061 271 Y HN 0.106 nan 8.280 nan 0.000 0.542 272 L N 1.728 122.779 121.223 -0.287 0.000 2.439 272 L HA 0.257 4.610 4.340 0.021 0.000 0.261 272 L C -2.004 174.810 176.870 -0.094 0.000 1.153 272 L CA -2.045 52.649 54.840 -0.244 0.000 0.808 272 L CB 0.232 41.972 42.059 -0.532 0.000 1.126 272 L HN -0.142 nan 8.230 nan 0.000 0.460 273 P HA -0.071 nan 4.420 nan 0.000 0.266 273 P C 0.249 177.589 177.300 0.066 0.000 1.193 273 P CA 0.083 63.187 63.100 0.005 0.000 0.770 273 P CB 0.487 32.172 31.700 -0.026 0.000 0.836 274 E N 2.083 122.313 120.200 0.050 0.000 2.110 274 E HA -0.216 4.146 4.350 0.021 0.000 0.193 274 E C 0.104 176.723 176.600 0.031 0.000 0.988 274 E CA 1.308 57.735 56.400 0.045 0.000 0.804 274 E CB -0.176 29.536 29.700 0.019 0.000 0.745 274 E HN 0.470 nan 8.360 nan 0.000 0.458 275 N N -0.224 118.482 118.700 0.010 0.000 2.389 275 N HA 0.061 4.813 4.740 0.021 0.000 0.260 275 N C 0.175 175.639 175.510 -0.077 0.000 1.191 275 N CA -0.174 52.843 53.050 -0.055 0.000 0.885 275 N CB 0.393 38.863 38.487 -0.029 0.000 1.162 275 N HN 0.283 nan 8.380 nan 0.000 0.512 276 Y N 0.415 120.669 120.300 -0.077 0.000 2.315 276 Y HA -0.064 4.500 4.550 0.022 0.000 0.288 276 Y C 1.611 177.558 175.900 0.079 0.000 1.154 276 Y CA 0.998 59.011 58.100 -0.144 0.000 1.229 276 Y CB -0.146 38.094 38.460 -0.366 0.000 0.980 276 Y HN -0.087 nan 8.280 nan 0.000 0.540 277 K N 0.404 120.304 120.400 -0.833 0.000 2.209 277 K HA -0.159 4.174 4.320 0.021 0.000 0.204 277 K C 1.300 177.813 176.600 -0.144 0.000 1.048 277 K CA 1.348 57.342 56.287 -0.487 0.000 0.940 277 K CB -0.248 31.945 32.500 -0.512 0.000 0.729 277 K HN 0.408 nan 8.250 nan 0.000 0.451 278 D N 1.255 121.598 120.400 -0.095 0.000 2.221 278 D HA -0.154 4.498 4.640 0.021 0.000 0.204 278 D C 1.110 177.431 176.300 0.035 0.000 0.982 278 D CA 1.156 55.144 54.000 -0.020 0.000 0.857 278 D CB -0.100 40.699 40.800 -0.002 0.000 0.934 278 D HN 0.225 nan 8.370 nan 0.000 0.475 279 D N -0.629 119.837 120.400 0.111 0.000 2.354 279 D HA 0.014 4.667 4.640 0.021 0.000 0.209 279 D C 1.982 178.323 176.300 0.069 0.000 1.015 279 D CA 0.009 54.082 54.000 0.121 0.000 0.867 279 D CB 0.184 41.123 40.800 0.232 0.000 0.933 279 D HN 0.155 nan 8.370 nan 0.000 0.520 280 M N 0.879 120.520 119.600 0.069 0.000 2.175 280 M HA -0.112 4.381 4.480 0.021 0.000 0.264 280 M C 2.395 178.697 176.300 0.003 0.000 1.063 280 M CA 0.924 56.243 55.300 0.032 0.000 1.119 280 M CB -0.843 31.773 32.600 0.027 0.000 1.377 280 M HN 0.007 nan 8.290 nan 0.000 0.415 281 S N 0.066 115.767 115.700 0.002 0.000 2.383 281 S HA -0.152 4.331 4.470 0.021 0.000 0.227 281 S C 1.672 176.268 174.600 -0.006 0.000 1.026 281 S CA 1.347 59.546 58.200 -0.002 0.000 0.981 281 S CB -0.377 62.822 63.200 -0.002 0.000 0.818 281 S HN 0.533 nan 8.310 nan 0.000 0.472 282 E N 0.825 121.022 120.200 -0.004 0.000 2.150 282 E HA 0.049 4.411 4.350 0.021 0.000 0.193 282 E C 1.894 178.484 176.600 -0.016 0.000 0.985 282 E CA 1.219 57.612 56.400 -0.010 0.000 0.814 282 E CB -0.303 29.393 29.700 -0.007 0.000 0.752 282 E HN 0.609 nan 8.360 nan 0.000 0.466 283 I N 1.236 121.797 120.570 -0.016 0.000 2.614 283 I HA -0.244 3.938 4.170 0.021 0.000 0.258 283 I C 1.857 177.965 176.117 -0.015 0.000 1.189 283 I CA 0.952 62.246 61.300 -0.010 0.000 1.462 283 I CB -0.112 37.868 38.000 -0.035 0.000 1.092 283 I HN 0.093 nan 8.210 nan 0.000 0.442 284 Q N 0.701 120.482 119.800 -0.031 0.000 2.515 284 Q HA -0.098 4.255 4.340 0.021 0.000 0.214 284 Q C 0.374 176.339 176.000 -0.058 0.000 0.971 284 Q CA 0.033 55.805 55.803 -0.050 0.000 0.952 284 Q CB -0.205 28.517 28.738 -0.026 0.000 0.999 284 Q HN 0.283 nan 8.270 nan 0.000 0.524 285 E N 2.676 122.847 120.200 -0.047 0.000 2.820 285 E HA -0.141 4.222 4.350 0.021 0.000 0.251 285 E C -0.384 176.175 176.600 -0.068 0.000 0.944 285 E CA 0.507 56.873 56.400 -0.056 0.000 0.955 285 E CB 0.279 29.930 29.700 -0.081 0.000 0.904 285 E HN -0.037 nan 8.360 nan 0.000 0.513 286 K N 5.385 125.756 120.400 -0.048 0.000 2.447 286 K HA 0.073 4.406 4.320 0.021 0.000 0.281 286 K C 0.172 176.750 176.600 -0.037 0.000 1.031 286 K CA -0.154 56.110 56.287 -0.038 0.000 1.019 286 K CB 0.026 32.531 32.500 0.008 0.000 0.918 286 K HN 0.612 nan 8.250 nan 0.000 0.476 287 I N 0.541 121.082 120.570 -0.049 0.000 2.793 287 I HA 0.278 4.460 4.170 0.021 0.000 0.313 287 I C 0.010 176.147 176.117 0.033 0.000 0.998 287 I CA -0.808 60.468 61.300 -0.039 0.000 1.140 287 I CB 1.597 39.559 38.000 -0.065 0.000 1.327 287 I HN 0.505 nan 8.210 nan 0.000 0.491 288 D N 2.102 122.517 120.400 0.024 0.000 2.338 288 D HA 0.174 4.827 4.640 0.021 0.000 0.208 288 D C -0.139 176.363 176.300 0.338 0.000 0.997 288 D CA 1.278 55.389 54.000 0.185 0.000 0.880 288 D CB 0.454 41.405 40.800 0.252 0.000 0.980 288 D HN 0.560 nan 8.370 nan 0.000 0.509 289 F N -1.498 118.552 119.950 0.166 0.000 2.713 289 F HA 0.565 5.104 4.527 0.020 0.000 0.311 289 F C -1.557 174.360 175.800 0.195 0.000 1.141 289 F CA -1.382 56.750 58.000 0.219 0.000 0.939 289 F CB 1.114 40.324 39.000 0.351 0.000 1.325 289 F HN -0.399 nan 8.300 nan 0.000 0.453 290 V N 1.618 121.772 119.914 0.399 0.000 2.459 290 V HA 0.778 4.911 4.120 0.021 0.000 0.295 290 V C 0.199 176.548 176.094 0.424 0.000 1.029 290 V CA -0.401 62.064 62.300 0.276 0.000 0.874 290 V CB 1.492 33.477 31.823 0.270 0.000 0.985 290 V HN 1.151 nan 8.190 nan 0.000 0.438 291 G N 4.948 113.909 108.800 0.268 0.000 2.335 291 G HA2 0.668 4.641 3.960 0.021 0.000 0.316 291 G HA3 0.668 4.641 3.960 0.021 0.000 0.316 291 G C -0.981 174.021 174.900 0.170 0.000 1.129 291 G CA -0.487 44.774 45.100 0.269 0.000 0.899 291 G HN 0.585 nan 8.290 nan 0.000 0.448 292 L N 2.657 124.011 121.223 0.219 0.000 2.313 292 L HA 0.387 4.740 4.340 0.021 0.000 0.283 292 L C -0.622 176.366 176.870 0.197 0.000 1.013 292 L CA -1.182 53.805 54.840 0.245 0.000 0.816 292 L CB 1.768 43.983 42.059 0.260 0.000 1.236 292 L HN 0.366 nan 8.230 nan 0.000 0.419 293 N N 2.196 121.005 118.700 0.181 0.000 2.487 293 N HA 0.480 5.233 4.740 0.021 0.000 0.292 293 N C -1.306 174.319 175.510 0.190 0.000 1.108 293 N CA -0.273 52.849 53.050 0.120 0.000 0.956 293 N CB 1.767 40.315 38.487 0.101 0.000 1.176 293 N HN 0.431 nan 8.380 nan 0.000 0.484 294 Y N 0.863 121.100 120.300 -0.106 0.000 2.442 294 Y HA 0.327 4.893 4.550 0.026 0.000 0.330 294 Y C -1.132 174.601 175.900 -0.278 0.000 1.100 294 Y CA -0.550 57.522 58.100 -0.047 0.000 1.034 294 Y CB 0.733 39.249 38.460 0.092 0.000 1.285 294 Y HN 0.594 nan 8.280 nan 0.000 0.440 295 Y N 1.720 121.489 120.300 -0.886 0.000 2.640 295 Y HA 0.416 4.986 4.550 0.034 0.000 0.274 295 Y C 0.632 176.217 175.900 -0.526 0.000 1.164 295 Y CA 0.354 58.197 58.100 -0.429 0.000 1.189 295 Y CB 1.195 39.542 38.460 -0.189 0.000 1.333 295 Y HN 0.479 nan 8.280 nan 0.000 0.494 296 S N -0.587 114.641 115.700 -0.787 0.000 2.556 296 S HA 0.723 5.206 4.470 0.021 0.000 0.271 296 S C -0.604 173.743 174.600 -0.421 0.000 1.135 296 S CA -0.359 57.579 58.200 -0.437 0.000 0.858 296 S CB 1.332 64.210 63.200 -0.537 0.000 1.114 296 S HN 0.331 nan 8.310 nan 0.000 0.468 297 G N 1.778 110.393 108.800 -0.309 0.000 2.441 297 G HA2 0.680 4.653 3.960 0.021 0.000 0.334 297 G HA3 0.680 4.653 3.960 0.021 0.000 0.334 297 G C -1.536 172.921 174.900 -0.738 0.000 1.161 297 G CA -0.375 44.519 45.100 -0.344 0.000 0.935 297 G HN 0.710 nan 8.290 nan 0.000 0.488 298 H N 0.387 119.331 119.070 -0.210 0.000 2.759 298 H HA 0.295 4.862 4.556 0.019 0.000 0.354 298 H C -1.090 174.264 175.328 0.044 0.000 1.074 298 H CA -0.606 55.372 56.048 -0.116 0.000 1.226 298 H CB 2.389 32.068 29.762 -0.137 0.000 1.648 298 H HN 0.322 nan 8.280 nan 0.000 0.529 299 L N 3.395 124.728 121.223 0.182 0.000 2.305 299 L HA 0.338 4.691 4.340 0.021 0.000 0.281 299 L C -0.609 176.452 176.870 0.319 0.000 1.085 299 L CA -0.202 54.743 54.840 0.175 0.000 0.813 299 L CB 0.826 42.950 42.059 0.108 0.000 1.157 299 L HN 0.356 nan 8.230 nan 0.000 0.436 300 V N 3.838 123.900 119.914 0.248 0.000 2.789 300 V HA 0.916 5.049 4.120 0.021 0.000 0.311 300 V C -0.131 176.031 176.094 0.114 0.000 1.073 300 V CA -0.495 61.936 62.300 0.219 0.000 0.921 300 V CB 1.578 33.528 31.823 0.211 0.000 1.009 300 V HN 0.815 nan 8.190 nan 0.000 0.426 301 K N 2.526 122.968 120.400 0.069 0.000 2.536 301 K HA 0.789 5.122 4.320 0.021 0.000 0.269 301 K C -0.949 175.686 176.600 0.058 0.000 0.965 301 K CA -0.724 55.609 56.287 0.077 0.000 0.860 301 K CB 1.523 nan 32.500 nan 0.000 1.423 301 K HN 0.706 nan 8.250 nan 0.000 0.438 302 F N 2.324 122.252 119.950 -0.038 0.000 2.595 302 F HA 0.360 4.901 4.527 0.023 0.000 0.359 302 F C 0.388 176.151 175.800 -0.061 0.000 1.147 302 F CA 0.848 58.810 58.000 -0.063 0.000 1.341 302 F CB 0.748 39.715 39.000 -0.055 0.000 1.104 302 F HN 0.616 nan 8.300 nan 0.000 0.603 303 D N 7.648 127.468 120.400 -0.967 0.000 2.591 303 D HA 0.175 4.827 4.640 0.021 0.000 0.222 303 D C -3.044 172.742 176.300 -0.856 0.000 1.360 303 D CA -1.471 52.146 54.000 -0.639 0.000 0.967 303 D CB 2.169 42.768 40.800 -0.335 0.000 1.456 303 D HN 0.171 nan 8.370 nan 0.000 0.588 304 P HA 0.198 nan 4.420 nan 0.000 0.267 304 P C -0.127 177.041 177.300 -0.219 0.000 1.205 304 P CA 0.830 63.734 63.100 -0.327 0.000 0.765 304 P CB -0.135 31.557 31.700 -0.013 0.000 0.828 305 D N -0.130 120.158 120.400 -0.186 0.000 3.508 305 D HA 0.110 4.763 4.640 0.021 0.000 0.232 305 D C 0.024 176.235 176.300 -0.149 0.000 1.131 305 D CA 0.706 54.631 54.000 -0.126 0.000 1.040 305 D CB -1.474 nan 40.800 nan 0.000 0.879 305 D HN 0.675 nan 8.370 nan 0.000 0.407 309 K N -1.369 118.771 120.400 -0.433 0.000 3.230 309 K HA -0.142 4.191 4.320 0.021 0.000 0.285 309 K C -0.243 176.003 176.600 -0.589 0.000 1.196 309 K CA 1.119 57.060 56.287 -0.577 0.000 0.838 309 K CB -2.902 29.282 32.500 -0.527 0.000 1.262 309 K HN 1.486 nan 8.250 nan 0.000 0.492 310 V N 0.301 119.958 119.914 -0.427 0.000 2.686 310 V HA 0.741 4.874 4.120 0.021 0.000 0.306 310 V C 0.024 175.904 176.094 -0.357 0.000 1.065 310 V CA -0.184 61.910 62.300 -0.343 0.000 0.894 310 V CB 2.376 34.045 31.823 -0.257 0.000 1.004 310 V HN 0.509 nan 8.190 nan 0.000 0.424 311 S N 3.638 119.155 115.700 -0.306 0.000 2.599 311 S HA 0.821 5.304 4.470 0.021 0.000 0.294 311 S C -0.936 173.529 174.600 -0.225 0.000 1.094 311 S CA -0.709 57.321 58.200 -0.284 0.000 0.931 311 S CB 1.753 64.866 63.200 -0.145 0.000 1.093 311 S HN 0.336 nan 8.310 nan 0.000 0.488 312 F N 0.661 120.623 119.950 0.019 0.000 2.379 312 F HA 0.554 5.093 4.527 0.020 0.000 0.332 312 F C -0.068 175.771 175.800 0.064 0.000 1.096 312 F CA -0.905 57.132 58.000 0.062 0.000 1.105 312 F CB 1.562 40.612 39.000 0.084 0.000 1.189 312 F HN 0.301 nan 8.300 nan 0.000 0.515 313 V N 2.541 122.637 119.914 0.303 0.000 2.384 313 V HA 0.158 4.291 4.120 0.021 0.000 0.287 313 V C -0.039 176.152 176.094 0.161 0.000 1.020 313 V CA -0.984 61.423 62.300 0.180 0.000 0.850 313 V CB 1.294 33.195 31.823 0.129 0.000 0.987 313 V HN 0.699 nan 8.190 nan 0.000 0.436 314 E N 4.428 124.707 120.200 0.131 0.000 2.384 314 E HA 0.260 4.622 4.350 0.021 0.000 0.266 314 E C -0.264 176.386 176.600 0.083 0.000 1.012 314 E CA -0.147 56.317 56.400 0.107 0.000 0.901 314 E CB 0.711 30.469 29.700 0.095 0.000 0.967 314 E HN 0.525 nan 8.360 nan 0.000 0.435 315 R N 2.375 122.919 120.500 0.073 0.000 2.778 315 R HA 0.187 4.540 4.340 0.021 0.000 0.277 315 R C -0.715 175.620 176.300 0.058 0.000 0.977 315 R CA -0.820 55.315 56.100 0.059 0.000 0.950 315 R CB 1.129 31.458 30.300 0.048 0.000 1.165 315 R HN 0.444 nan 8.270 nan 0.000 0.474 316 D N 3.168 123.599 120.400 0.052 0.000 2.558 316 D HA 0.210 4.863 4.640 0.021 0.000 0.221 316 D C -0.855 175.478 176.300 0.055 0.000 1.143 316 D CA 0.177 54.208 54.000 0.052 0.000 1.010 316 D CB 0.024 40.851 40.800 0.045 0.000 1.068 316 D HN 0.270 nan 8.370 nan 0.000 0.511 317 L N 2.756 124.018 121.223 0.064 0.000 2.371 317 L HA 0.443 4.795 4.340 0.021 0.000 0.262 317 L C -2.093 174.833 176.870 0.094 0.000 1.006 317 L CA -2.083 52.801 54.840 0.074 0.000 0.818 317 L CB 2.419 44.522 42.059 0.073 0.000 1.354 317 L HN 0.075 nan 8.230 nan 0.000 0.415 318 P HA 0.064 nan 4.420 nan 0.000 0.263 318 P C -1.287 176.118 177.300 0.175 0.000 1.175 318 P CA 0.247 63.433 63.100 0.143 0.000 0.761 318 P CB 0.430 32.226 31.700 0.160 0.000 0.794 319 K N 0.620 121.126 120.400 0.177 0.000 2.395 319 K HA 0.499 4.832 4.320 0.021 0.000 0.247 319 K C 0.572 177.260 176.600 0.146 0.000 0.973 319 K CA -0.758 55.624 56.287 0.159 0.000 0.828 319 K CB 1.709 34.273 32.500 0.107 0.000 1.272 319 K HN 0.449 nan 8.250 nan 0.000 0.439 320 T N -2.178 112.372 114.554 -0.006 0.000 2.814 320 T HA 0.309 4.671 4.350 0.021 0.000 0.284 320 T C 1.276 175.787 174.700 -0.316 0.000 0.998 320 T CA -0.246 61.633 62.100 -0.368 0.000 0.935 320 T CB 1.103 69.564 68.868 -0.677 0.000 1.167 320 T HN 0.548 nan 8.240 nan 0.000 0.545 321 A N 0.191 122.738 122.820 -0.455 0.000 2.125 321 A HA 0.013 4.346 4.320 0.021 0.000 0.219 321 A C 2.210 179.563 177.584 -0.386 0.000 1.156 321 A CA 1.012 52.858 52.037 -0.319 0.000 0.671 321 A CB -0.932 17.890 19.000 -0.297 0.000 0.794 321 A HN 0.755 nan 8.150 nan 0.000 0.459 322 M N -1.687 117.541 119.600 -0.620 0.000 2.562 322 M HA 0.091 4.583 4.480 0.021 0.000 0.257 322 M C 1.605 177.633 176.300 -0.453 0.000 1.099 322 M CA 1.042 55.869 55.300 -0.788 0.000 1.099 322 M CB -1.159 30.299 32.600 -1.903 0.000 1.427 322 M HN 0.805 nan 8.290 nan 0.000 0.489 323 G N -0.473 108.188 108.800 -0.232 0.000 2.141 323 G HA2 -0.188 3.785 3.960 0.021 0.000 0.242 323 G HA3 -0.188 3.785 3.960 0.021 0.000 0.242 323 G C -0.565 174.451 174.900 0.195 0.000 0.982 323 G CA -0.319 44.782 45.100 0.003 0.000 0.662 323 G HN 0.389 nan 8.290 nan 0.000 0.527 324 W N 1.802 123.088 121.300 -0.024 0.000 2.311 324 W HA 0.582 5.262 4.660 0.033 0.000 0.310 324 W C 0.648 177.163 176.519 -0.007 0.000 1.274 324 W CA -1.518 55.813 57.345 -0.025 0.000 1.215 324 W CB 0.189 29.640 29.460 -0.015 0.000 1.227 324 W HN 0.235 nan 8.180 nan 0.000 0.523 325 E N 2.696 122.989 120.200 0.155 0.000 2.344 325 E HA 0.129 4.492 4.350 0.021 0.000 0.270 325 E C -0.107 176.600 176.600 0.178 0.000 1.021 325 E CA -0.123 56.345 56.400 0.114 0.000 0.887 325 E CB 0.852 30.561 29.700 0.016 0.000 0.997 325 E HN 0.227 nan 8.360 nan 0.000 0.429 326 I N 3.689 124.408 120.570 0.248 0.000 2.322 326 I HA 0.059 4.242 4.170 0.021 0.000 0.292 326 I C -0.470 175.783 176.117 0.227 0.000 1.060 326 I CA -0.263 61.242 61.300 0.342 0.000 1.309 326 I CB 0.518 38.763 38.000 0.407 0.000 1.415 326 I HN 0.224 nan 8.210 nan 0.000 0.492 327 V N 8.800 128.870 119.914 0.260 0.000 2.467 327 V HA 0.169 4.301 4.120 0.021 0.000 0.260 327 V C -1.797 174.405 176.094 0.179 0.000 0.963 327 V CA -0.852 61.574 62.300 0.211 0.000 0.856 327 V CB 1.130 33.107 31.823 0.255 0.000 1.087 327 V HN 0.560 nan 8.190 nan 0.000 0.467 328 P HA -0.170 nan 4.420 nan 0.000 0.218 328 P C 1.639 178.810 177.300 -0.216 0.000 1.148 328 P CA 1.105 63.877 63.100 -0.547 0.000 0.822 328 P CB 0.296 31.630 31.700 -0.609 0.000 0.784 329 E N -0.256 119.888 120.200 -0.092 0.000 2.333 329 E HA -0.121 4.242 4.350 0.021 0.000 0.198 329 E C 2.071 178.543 176.600 -0.214 0.000 1.007 329 E CA 1.553 57.903 56.400 -0.084 0.000 0.845 329 E CB -1.503 28.180 29.700 -0.028 0.000 0.766 329 E HN 0.216 nan 8.360 nan 0.000 0.507 330 G N 1.996 110.628 108.800 -0.280 0.000 2.422 330 G HA2 -0.230 3.742 3.960 0.021 0.000 0.218 330 G HA3 -0.230 3.742 3.960 0.021 0.000 0.218 330 G C 1.610 176.058 174.900 -0.753 0.000 1.146 330 G CA 0.741 45.483 45.100 -0.597 0.000 0.769 330 G HN 0.334 nan 8.290 nan 0.000 0.547 331 I N -0.931 119.178 120.570 -0.769 0.000 2.315 331 I HA -0.072 4.110 4.170 0.021 0.000 0.248 331 I C 2.407 178.452 176.117 -0.120 0.000 1.117 331 I CA 0.987 61.987 61.300 -0.501 0.000 1.404 331 I CB -0.036 37.925 38.000 -0.065 0.000 1.071 331 I HN 0.333 nan 8.210 nan 0.000 0.419 332 Y N 0.271 120.478 120.300 -0.154 0.000 2.114 332 Y HA -0.343 4.220 4.550 0.020 0.000 0.284 332 Y C 2.250 178.093 175.900 -0.094 0.000 1.143 332 Y CA 2.069 60.116 58.100 -0.089 0.000 1.135 332 Y CB -0.845 37.574 38.460 -0.068 0.000 0.980 332 Y HN 0.358 nan 8.280 nan 0.000 0.499 333 W N 0.704 121.839 121.300 -0.274 0.000 2.318 333 W HA -0.297 4.375 4.660 0.021 0.000 0.313 333 W C 2.197 178.557 176.519 -0.265 0.000 1.221 333 W CA 2.530 59.661 57.345 -0.356 0.000 1.266 333 W CB -0.604 28.506 29.460 -0.584 0.000 1.150 333 W HN 0.243 nan 8.180 nan 0.000 0.496 334 I N 0.169 120.743 120.570 0.007 0.000 2.439 334 I HA -0.223 3.960 4.170 0.021 0.000 0.251 334 I C 2.245 178.294 176.117 -0.114 0.000 1.139 334 I CA 1.457 62.791 61.300 0.056 0.000 1.438 334 I CB -0.453 37.735 38.000 0.314 0.000 1.085 334 I HN 0.012 nan 8.210 nan 0.000 0.427 335 L N -0.188 120.929 121.223 -0.177 0.000 2.056 335 L HA -0.168 4.185 4.340 0.021 0.000 0.207 335 L C 2.485 179.166 176.870 -0.315 0.000 1.078 335 L CA 0.965 55.689 54.840 -0.194 0.000 0.749 335 L CB -0.687 41.289 42.059 -0.139 0.000 0.901 335 L HN 0.060 nan 8.230 nan 0.000 0.433 336 K N 0.244 120.346 120.400 -0.496 0.000 2.057 336 K HA -0.190 4.143 4.320 0.021 0.000 0.207 336 K C 2.114 178.442 176.600 -0.452 0.000 1.049 336 K CA 1.266 57.241 56.287 -0.519 0.000 0.931 336 K CB -0.230 31.849 32.500 -0.702 0.000 0.714 336 K HN 0.024 nan 8.250 nan 0.000 0.440 337 K N 1.051 121.100 120.400 -0.586 0.000 2.057 337 K HA -0.056 4.277 4.320 0.021 0.000 0.206 337 K C 2.002 178.480 176.600 -0.203 0.000 1.050 337 K CA 0.708 56.675 56.287 -0.532 0.000 0.935 337 K CB -0.552 31.335 32.500 -1.023 0.000 0.715 337 K HN -0.077 nan 8.250 nan 0.000 0.439 338 V N 0.980 120.755 119.914 -0.230 0.000 2.343 338 V HA -0.261 3.872 4.120 0.021 0.000 0.247 338 V C 2.296 178.259 176.094 -0.219 0.000 1.051 338 V CA 2.145 64.225 62.300 -0.366 0.000 1.036 338 V CB -0.314 31.126 31.823 -0.639 0.000 0.654 338 V HN 0.436 nan 8.190 nan 0.000 0.451 339 K N -0.166 120.107 120.400 -0.212 0.000 2.057 339 K HA -0.259 4.074 4.320 0.021 0.000 0.207 339 K C 2.208 178.698 176.600 -0.184 0.000 1.049 339 K CA 2.109 58.289 56.287 -0.178 0.000 0.931 339 K CB -0.322 32.075 32.500 -0.171 0.000 0.714 339 K HN 0.671 nan 8.250 nan 0.000 0.440 340 E N 0.371 120.448 120.200 -0.205 0.000 2.110 340 E HA -0.217 4.146 4.350 0.021 0.000 0.193 340 E C 1.431 177.899 176.600 -0.219 0.000 0.988 340 E CA 1.399 57.683 56.400 -0.193 0.000 0.804 340 E CB 0.149 29.727 29.700 -0.205 0.000 0.745 340 E HN 0.438 nan 8.360 nan 0.000 0.458 341 E N -1.400 118.641 120.200 -0.265 0.000 2.127 341 E HA -0.063 4.300 4.350 0.021 0.000 0.191 341 E C 1.000 177.155 176.600 -0.742 0.000 0.964 341 E CA 0.731 56.831 56.400 -0.501 0.000 0.832 341 E CB 0.263 29.650 29.700 -0.522 0.000 0.790 341 E HN 0.355 nan 8.360 nan 0.000 0.465 342 Y N -0.820 119.378 120.300 -0.169 0.000 2.432 342 Y HA 0.222 4.785 4.550 0.021 0.000 0.252 342 Y C 0.261 175.856 175.900 -0.510 0.000 1.097 342 Y CA -0.477 57.392 58.100 -0.385 0.000 1.250 342 Y CB 0.431 38.644 38.460 -0.412 0.000 1.245 342 Y HN -0.120 nan 8.280 nan 0.000 0.522 343 N N 1.284 119.852 118.700 -0.220 0.000 2.705 343 N HA -0.131 4.622 4.740 0.021 0.000 0.255 343 N C -2.851 172.557 175.510 -0.169 0.000 1.008 343 N CA 0.173 53.116 53.050 -0.178 0.000 0.742 343 N CB -0.427 37.974 38.487 -0.143 0.000 0.906 343 N HN 0.163 nan 8.380 nan 0.000 0.541 344 P HA 0.109 nan 4.420 nan 0.000 0.269 344 P C -1.712 175.623 177.300 0.058 0.000 1.209 344 P CA -0.996 62.109 63.100 0.009 0.000 0.776 344 P CB 0.512 32.280 31.700 0.114 0.000 0.876 345 P HA -0.054 nan 4.420 nan 0.000 0.217 345 P C 0.058 177.419 177.300 0.101 0.000 1.151 345 P CA 1.468 64.629 63.100 0.102 0.000 0.828 345 P CB 0.554 32.334 31.700 0.132 0.000 0.788 346 E N -0.985 119.313 120.200 0.164 0.000 2.317 346 E HA 0.516 4.879 4.350 0.021 0.000 0.270 346 E C -1.209 175.503 176.600 0.186 0.000 0.885 346 E CA -1.007 55.473 56.400 0.134 0.000 0.760 346 E CB 3.002 32.820 29.700 0.196 0.000 1.227 346 E HN -0.288 nan 8.360 nan 0.000 0.434 347 V N 2.033 121.976 119.914 0.049 0.000 2.823 347 V HA 0.450 4.583 4.120 0.021 0.000 0.312 347 V C -1.373 174.705 176.094 -0.026 0.000 1.072 347 V CA -0.854 61.521 62.300 0.125 0.000 0.937 347 V CB 1.233 33.095 31.823 0.065 0.000 1.013 347 V HN 0.580 nan 8.190 nan 0.000 0.430 348 Y N 2.476 122.870 120.300 0.157 0.000 2.446 348 Y HA 0.561 5.124 4.550 0.021 0.000 0.345 348 Y C 0.080 176.065 175.900 0.143 0.000 0.984 348 Y CA -1.115 57.043 58.100 0.096 0.000 1.058 348 Y CB 1.814 40.288 38.460 0.023 0.000 1.220 348 Y HN 0.346 nan 8.280 nan 0.000 0.455 349 I N 3.223 123.981 120.570 0.313 0.000 2.329 349 I HA 0.034 4.216 4.170 0.021 0.000 0.295 349 I C 1.069 177.322 176.117 0.226 0.000 1.109 349 I CA 0.202 61.658 61.300 0.260 0.000 1.297 349 I CB 0.353 38.542 38.000 0.316 0.000 1.433 349 I HN 0.814 nan 8.210 nan 0.000 0.509 350 T N 2.338 116.977 114.554 0.142 0.000 3.081 350 T HA 0.220 4.582 4.350 0.021 0.000 0.255 350 T C 0.516 175.226 174.700 0.016 0.000 1.113 350 T CA 0.131 62.221 62.100 -0.018 0.000 1.082 350 T CB 0.278 69.074 68.868 -0.121 0.000 0.939 350 T HN 0.575 nan 8.240 nan 0.000 0.506 351 E N 0.760 120.981 120.200 0.036 0.000 2.354 351 E HA 0.438 4.800 4.350 0.021 0.000 0.283 351 E C -1.476 175.035 176.600 -0.149 0.000 0.938 351 E CA -0.739 55.688 56.400 0.044 0.000 0.777 351 E CB 1.825 31.581 29.700 0.094 0.000 1.222 351 E HN 0.215 nan 8.360 nan 0.000 0.423 352 N N 1.690 120.305 118.700 -0.143 0.000 2.431 352 N HA 0.604 5.357 4.740 0.021 0.000 0.275 352 N C -1.232 174.346 175.510 0.113 0.000 1.091 352 N CA -0.238 52.713 53.050 -0.165 0.000 0.922 352 N CB 2.198 40.733 38.487 0.080 0.000 1.666 352 N HN 0.661 nan 8.380 nan 0.000 0.484 353 G N 0.725 109.661 108.800 0.227 0.000 2.321 353 G HA2 0.691 4.663 3.960 0.021 0.000 0.296 353 G HA3 0.691 4.663 3.960 0.021 0.000 0.296 353 G C -2.142 172.859 174.900 0.169 0.000 1.287 353 G CA -0.015 45.298 45.100 0.356 0.000 0.846 353 G HN 0.748 nan 8.290 nan 0.000 0.508 354 A N -1.460 121.368 122.820 0.014 0.000 2.594 354 A HA 0.990 5.322 4.320 0.021 0.000 0.295 354 A C -0.410 176.662 177.584 -0.854 0.000 1.071 354 A CA 0.273 51.993 52.037 -0.530 0.000 0.685 354 A CB 1.352 19.722 19.000 -1.051 0.000 1.285 354 A HN 2.448 nan 8.150 nan 0.000 0.405 355 A N 1.022 122.999 122.820 -1.404 0.000 2.276 355 A HA 0.829 5.162 4.320 0.021 0.000 0.316 355 A C -1.095 175.859 177.584 -1.050 0.000 1.229 355 A CA -0.143 51.099 52.037 -1.325 0.000 0.851 355 A CB -0.120 17.973 19.000 -1.511 0.000 1.165 355 A HN 0.795 nan 8.150 nan 0.000 0.513 356 F N 0.082 119.842 119.950 -0.317 0.000 2.620 356 F HA 0.338 4.882 4.527 0.027 0.000 0.320 356 F C -0.059 175.670 175.800 -0.118 0.000 1.069 356 F CA -0.897 56.997 58.000 -0.177 0.000 0.953 356 F CB 1.893 40.825 39.000 -0.113 0.000 1.322 356 F HN 0.515 nan 8.300 nan 0.000 0.479 357 D N 1.947 122.440 120.400 0.156 0.000 2.558 357 D HA 0.063 4.716 4.640 0.021 0.000 0.221 357 D C -0.727 175.634 176.300 0.102 0.000 1.143 357 D CA 0.108 54.159 54.000 0.085 0.000 1.010 357 D CB -0.044 40.795 40.800 0.064 0.000 1.068 357 D HN 0.351 nan 8.370 nan 0.000 0.511 358 D N 0.825 121.301 120.400 0.128 0.000 2.424 358 D HA 0.113 4.766 4.640 0.021 0.000 0.244 358 D C 0.268 176.656 176.300 0.147 0.000 1.134 358 D CA 0.197 54.285 54.000 0.147 0.000 0.881 358 D CB 2.180 43.121 40.800 0.236 0.000 1.191 358 D HN -0.011 nan 8.370 nan 0.000 0.445 359 V N 2.324 122.255 119.914 0.029 0.000 2.789 359 V HA 0.139 4.271 4.120 0.021 0.000 0.311 359 V C -0.029 175.945 176.094 -0.200 0.000 1.073 359 V CA -0.928 61.342 62.300 -0.050 0.000 0.921 359 V CB 2.501 34.316 31.823 -0.013 0.000 1.009 359 V HN 0.254 nan 8.190 nan 0.000 0.426 360 V N 4.085 123.804 119.914 -0.325 0.000 2.427 360 V HA 0.231 4.363 4.120 0.021 0.000 0.268 360 V C 0.760 176.747 176.094 -0.178 0.000 1.046 360 V CA 0.122 62.214 62.300 -0.348 0.000 0.970 360 V CB 0.995 32.557 31.823 -0.434 0.000 1.001 360 V HN 0.972 nan 8.190 nan 0.000 0.476 361 S N 4.009 119.621 115.700 -0.146 0.000 2.596 361 S HA 0.251 4.733 4.470 0.021 0.000 0.260 361 S C 1.745 176.317 174.600 -0.047 0.000 1.336 361 S CA 0.151 58.322 58.200 -0.049 0.000 0.993 361 S CB 0.830 64.055 63.200 0.040 0.000 0.923 361 S HN 0.975 nan 8.310 nan 0.000 0.567 362 E N 1.025 121.218 120.200 -0.012 0.000 2.204 362 E HA -0.207 4.156 4.350 0.021 0.000 0.195 362 E C 1.167 177.760 176.600 -0.011 0.000 0.990 362 E CA 1.543 57.935 56.400 -0.013 0.000 0.821 362 E CB -0.986 28.712 29.700 -0.003 0.000 0.750 362 E HN 0.809 nan 8.360 nan 0.000 0.477 363 D N -1.846 118.559 120.400 0.010 0.000 2.363 363 D HA 0.215 4.867 4.640 0.021 0.000 0.226 363 D C 1.468 177.756 176.300 -0.019 0.000 1.020 363 D CA 0.925 54.935 54.000 0.017 0.000 0.892 363 D CB -0.251 40.596 40.800 0.079 0.000 0.900 363 D HN 0.827 nan 8.370 nan 0.000 0.531 364 G N -0.105 108.660 108.800 -0.059 0.000 2.176 364 G HA2 -0.316 3.657 3.960 0.021 0.000 0.253 364 G HA3 -0.316 3.657 3.960 0.021 0.000 0.253 364 G C 0.292 175.113 174.900 -0.131 0.000 0.979 364 G CA 0.062 45.111 45.100 -0.085 0.000 0.641 364 G HN 0.508 nan 8.290 nan 0.000 0.530 365 R N -0.910 119.474 120.500 -0.193 0.000 2.758 365 R HA 0.666 5.019 4.340 0.021 0.000 0.265 365 R C -0.479 175.536 176.300 -0.475 0.000 1.016 365 R CA -0.758 55.146 56.100 -0.327 0.000 1.040 365 R CB 2.089 32.145 30.300 -0.408 0.000 1.152 365 R HN 0.077 nan 8.270 nan 0.000 0.503 366 V N 3.016 122.687 119.914 -0.405 0.000 2.293 366 V HA 0.156 4.288 4.120 0.021 0.000 0.275 366 V C -0.338 175.616 176.094 -0.234 0.000 1.021 366 V CA -0.687 61.429 62.300 -0.306 0.000 0.815 366 V CB 0.859 32.572 31.823 -0.184 0.000 1.025 366 V HN 0.676 nan 8.190 nan 0.000 0.448 367 H N 4.009 123.065 119.070 -0.024 0.000 2.799 367 H HA 0.156 4.725 4.556 0.022 0.000 0.225 367 H C 0.156 175.457 175.328 -0.045 0.000 1.904 367 H CA -0.497 55.539 56.048 -0.019 0.000 1.344 367 H CB -0.017 29.730 29.762 -0.026 0.000 1.744 367 H HN 0.747 nan 8.280 nan 0.000 0.542 368 D N 0.673 121.095 120.400 0.038 0.000 2.713 368 D HA -0.045 4.608 4.640 0.021 0.000 0.229 368 D C 1.253 177.501 176.300 -0.087 0.000 1.136 368 D CA -0.394 53.586 54.000 -0.034 0.000 1.010 368 D CB 0.606 41.407 40.800 0.003 0.000 1.084 368 D HN 0.181 nan 8.370 nan 0.000 0.495 369 Q N 1.938 121.678 119.800 -0.099 0.000 2.170 369 Q HA -0.219 4.133 4.340 0.021 0.000 0.203 369 Q C 1.305 177.175 176.000 -0.218 0.000 0.976 369 Q CA 1.742 57.464 55.803 -0.135 0.000 0.858 369 Q CB -0.186 28.490 28.738 -0.104 0.000 0.907 369 Q HN 0.488 nan 8.270 nan 0.000 0.433 370 N N -0.120 118.368 118.700 -0.353 0.000 2.149 370 N HA -0.231 4.522 4.740 0.021 0.000 0.188 370 N C 1.575 176.821 175.510 -0.440 0.000 1.019 370 N CA 1.747 54.446 53.050 -0.586 0.000 0.857 370 N CB -0.549 37.220 38.487 -1.196 0.000 0.997 370 N HN 0.316 nan 8.380 nan 0.000 0.426 371 R N 0.294 120.628 120.500 -0.276 0.000 2.093 371 R HA 0.212 4.565 4.340 0.021 0.000 0.224 371 R C 2.050 178.362 176.300 0.020 0.000 1.101 371 R CA 0.426 56.594 56.100 0.114 0.000 0.979 371 R CB -0.146 30.266 30.300 0.187 0.000 0.877 371 R HN 0.201 nan 8.270 nan 0.000 0.441 372 I N 1.339 121.799 120.570 -0.184 0.000 2.163 372 I HA -0.304 3.879 4.170 0.021 0.000 0.243 372 I C 1.558 177.392 176.117 -0.471 0.000 1.085 372 I CA 1.461 62.434 61.300 -0.544 0.000 1.347 372 I CB -0.321 37.300 38.000 -0.632 0.000 1.044 372 I HN 0.187 nan 8.210 nan 0.000 0.408 373 D N -0.068 120.204 120.400 -0.213 0.000 2.117 373 D HA -0.234 4.419 4.640 0.021 0.000 0.197 373 D C 1.913 178.258 176.300 0.076 0.000 0.987 373 D CA 1.344 55.291 54.000 -0.087 0.000 0.829 373 D CB -0.432 40.344 40.800 -0.040 0.000 0.961 373 D HN 0.346 nan 8.370 nan 0.000 0.460 374 Y N 1.379 121.738 120.300 0.097 0.000 2.097 374 Y HA -0.185 4.381 4.550 0.026 0.000 0.282 374 Y C 2.205 178.333 175.900 0.379 0.000 1.152 374 Y CA 1.472 59.762 58.100 0.317 0.000 1.136 374 Y CB -0.496 38.198 38.460 0.391 0.000 0.975 374 Y HN -0.088 nan 8.280 nan 0.000 0.498 375 L N 0.231 121.743 121.223 0.481 0.000 2.017 375 L HA -0.245 4.108 4.340 0.021 0.000 0.208 375 L C 2.586 179.681 176.870 0.374 0.000 1.073 375 L CA 2.023 57.140 54.840 0.462 0.000 0.745 375 L CB -0.723 41.576 42.059 0.399 0.000 0.894 375 L HN 0.145 nan 8.230 nan 0.000 0.432 376 K N 0.483 120.940 120.400 0.095 0.000 2.044 376 K HA -0.234 4.098 4.320 0.021 0.000 0.210 376 K C 2.151 178.892 176.600 0.235 0.000 1.049 376 K CA 1.655 58.105 56.287 0.273 0.000 0.927 376 K CB -0.195 32.367 32.500 0.103 0.000 0.713 376 K HN 0.273 nan 8.250 nan 0.000 0.443 377 A N 0.229 123.128 122.820 0.131 0.000 1.933 377 A HA -0.186 4.146 4.320 0.021 0.000 0.218 377 A C 1.727 179.318 177.584 0.012 0.000 1.175 377 A CA 1.882 53.938 52.037 0.031 0.000 0.628 377 A CB -0.806 18.146 19.000 -0.080 0.000 0.814 377 A HN 0.505 nan 8.150 nan 0.000 0.444 378 H N -0.680 118.453 119.070 0.104 0.000 2.403 378 H HA 0.140 4.710 4.556 0.023 0.000 0.298 378 H C 1.896 177.368 175.328 0.240 0.000 1.059 378 H CA 1.391 57.540 56.048 0.169 0.000 1.363 378 H CB -0.145 29.744 29.762 0.213 0.000 1.410 378 H HN 0.433 nan 8.280 nan 0.000 0.528 379 I N 0.081 120.855 120.570 0.340 0.000 2.208 379 I HA -0.228 3.955 4.170 0.021 0.000 0.245 379 I C 2.676 179.042 176.117 0.416 0.000 1.097 379 I CA 1.333 62.788 61.300 0.257 0.000 1.363 379 I CB -0.541 37.590 38.000 0.219 0.000 1.051 379 I HN 0.385 nan 8.210 nan 0.000 0.413 380 G N 0.133 109.120 108.800 0.311 0.000 2.446 380 G HA2 -0.244 3.729 3.960 0.021 0.000 0.217 380 G HA3 -0.244 3.729 3.960 0.021 0.000 0.217 380 G C 1.584 176.655 174.900 0.286 0.000 1.168 380 G CA 0.476 45.730 45.100 0.256 0.000 0.771 380 G HN 0.306 nan 8.290 nan 0.000 0.551 381 Q N 0.439 120.365 119.800 0.211 0.000 2.079 381 Q HA 0.029 4.382 4.340 0.021 0.000 0.200 381 Q C 3.012 179.180 176.000 0.279 0.000 0.974 381 Q CA 1.296 57.216 55.803 0.194 0.000 0.840 381 Q CB -0.723 28.078 28.738 0.105 0.000 0.898 381 Q HN 0.449 nan 8.270 nan 0.000 0.430 382 A N 0.321 123.330 122.820 0.315 0.000 1.908 382 A HA -0.208 4.125 4.320 0.021 0.000 0.218 382 A C 1.883 179.603 177.584 0.228 0.000 1.181 382 A CA 1.475 53.705 52.037 0.322 0.000 0.627 382 A CB -1.183 18.079 19.000 0.436 0.000 0.818 382 A HN 0.553 nan 8.150 nan 0.000 0.445 383 W N 0.836 122.156 121.300 0.032 0.000 2.321 383 W HA -0.237 4.435 4.660 0.020 0.000 0.306 383 W C 2.234 178.614 176.519 -0.231 0.000 1.217 383 W CA 2.384 59.481 57.345 -0.413 0.000 1.257 383 W CB -0.098 29.124 29.460 -0.397 0.000 1.145 383 W HN 0.322 nan 8.180 nan 0.000 0.509 384 K N 0.068 120.490 120.400 0.037 0.000 2.002 384 K HA -0.213 4.119 4.320 0.021 0.000 0.209 384 K C 2.267 178.813 176.600 -0.090 0.000 1.048 384 K CA 1.960 58.204 56.287 -0.072 0.000 0.930 384 K CB -0.692 31.882 32.500 0.123 0.000 0.714 384 K HN 0.128 nan 8.250 nan 0.000 0.438 385 A N 1.440 124.309 122.820 0.081 0.000 1.903 385 A HA -0.228 4.105 4.320 0.021 0.000 0.219 385 A C 2.122 179.597 177.584 -0.181 0.000 1.191 385 A CA 2.001 53.998 52.037 -0.066 0.000 0.638 385 A CB -0.790 18.161 19.000 -0.081 0.000 0.823 385 A HN 0.414 nan 8.150 nan 0.000 0.451 386 I N -0.524 119.887 120.570 -0.264 0.000 2.226 386 I HA -0.276 3.907 4.170 0.021 0.000 0.245 386 I C 2.541 178.409 176.117 -0.415 0.000 1.100 386 I CA 1.253 62.351 61.300 -0.337 0.000 1.374 386 I CB -0.321 37.410 38.000 -0.449 0.000 1.057 386 I HN 0.337 nan 8.210 nan 0.000 0.413 387 Q N 0.760 120.200 119.800 -0.601 0.000 2.170 387 Q HA -0.167 4.185 4.340 0.021 0.000 0.203 387 Q C 1.332 177.152 176.000 -0.301 0.000 0.976 387 Q CA 1.280 56.749 55.803 -0.557 0.000 0.858 387 Q CB -0.403 27.847 28.738 -0.813 0.000 0.907 387 Q HN 0.612 nan 8.270 nan 0.000 0.433 388 E N -0.560 119.505 120.200 -0.225 0.000 2.419 388 E HA 0.265 4.628 4.350 0.021 0.000 0.190 388 E C 0.412 176.929 176.600 -0.138 0.000 1.040 388 E CA 0.264 56.582 56.400 -0.137 0.000 0.900 388 E CB 0.297 29.958 29.700 -0.065 0.000 1.054 388 E HN 0.440 nan 8.360 nan 0.000 0.462 389 G N 0.757 109.464 108.800 -0.156 0.000 2.176 389 G HA2 -0.256 3.717 3.960 0.021 0.000 0.232 389 G HA3 -0.256 3.717 3.960 0.021 0.000 0.232 389 G C 0.365 175.193 174.900 -0.120 0.000 0.986 389 G CA -0.157 44.867 45.100 -0.127 0.000 0.643 389 G HN 0.177 nan 8.290 nan 0.000 0.522 390 V N 2.757 122.589 119.914 -0.137 0.000 2.521 390 V HA 0.337 4.469 4.120 0.021 0.000 0.286 390 V C -0.801 175.242 176.094 -0.085 0.000 1.034 390 V CA -0.429 61.799 62.300 -0.119 0.000 1.045 390 V CB 1.231 32.972 31.823 -0.136 0.000 0.974 390 V HN 0.248 nan 8.190 nan 0.000 0.480 391 P HA 0.094 nan 4.420 nan 0.000 0.225 391 P C -0.328 176.938 177.300 -0.058 0.000 1.768 391 P CA -0.389 62.681 63.100 -0.049 0.000 0.943 391 P CB 0.141 31.821 31.700 -0.033 0.000 1.936 392 L N 1.800 123.008 121.223 -0.026 0.000 2.500 392 L HA 0.056 4.409 4.340 0.021 0.000 0.272 392 L C 1.228 178.085 176.870 -0.021 0.000 1.149 392 L CA 0.796 55.638 54.840 0.002 0.000 0.897 392 L CB 0.298 42.455 42.059 0.163 0.000 1.178 392 L HN -0.088 nan 8.230 nan 0.000 0.473 393 K N 3.882 124.016 120.400 -0.444 0.000 2.354 393 K HA 0.448 4.781 4.320 0.021 0.000 0.194 393 K C 0.506 176.508 176.600 -0.996 0.000 1.038 393 K CA 0.516 56.439 56.287 -0.607 0.000 1.052 393 K CB 0.788 32.816 32.500 -0.786 0.000 0.861 393 K HN 0.745 nan 8.250 nan 0.000 0.535 394 G N 0.233 108.386 108.800 -1.078 0.000 2.523 394 G HA2 0.405 4.378 3.960 0.021 0.000 0.291 394 G HA3 0.405 4.378 3.960 0.021 0.000 0.291 394 G C -2.318 172.315 174.900 -0.444 0.000 1.450 394 G CA -0.632 43.801 45.100 -1.112 0.000 0.790 394 G HN 0.017 nan 8.290 nan 0.000 0.496 395 Y N 0.025 119.986 120.300 -0.564 0.000 2.401 395 Y HA 0.724 5.287 4.550 0.022 0.000 0.330 395 Y C -2.025 173.839 175.900 -0.061 0.000 1.071 395 Y CA -1.468 56.603 58.100 -0.048 0.000 1.049 395 Y CB 1.620 40.154 38.460 0.125 0.000 1.239 395 Y HN 0.452 nan 8.280 nan 0.000 0.437 396 F N 5.663 125.404 119.950 -0.347 0.000 2.449 396 F HA 0.547 5.087 4.527 0.021 0.000 0.342 396 F C -0.487 175.127 175.800 -0.311 0.000 1.127 396 F CA -1.121 56.763 58.000 -0.194 0.000 0.975 396 F CB 1.726 40.648 39.000 -0.130 0.000 1.146 396 F HN 0.222 nan 8.300 nan 0.000 0.444 397 V N 3.952 123.860 119.914 -0.009 0.000 2.488 397 V HA -0.031 4.102 4.120 0.021 0.000 0.277 397 V C -0.361 175.805 176.094 0.121 0.000 1.046 397 V CA -0.566 61.709 62.300 -0.042 0.000 0.986 397 V CB 0.763 32.452 31.823 -0.223 0.000 0.989 397 V HN 0.727 nan 8.190 nan 0.000 0.475 398 W N 6.093 127.421 121.300 0.046 0.000 2.308 398 W HA 0.573 5.239 4.660 0.010 0.000 0.311 398 W C -0.136 176.486 176.519 0.171 0.000 1.088 398 W CA -0.094 57.310 57.345 0.098 0.000 1.309 398 W CB 1.512 31.047 29.460 0.125 0.000 1.229 398 W HN 0.606 nan 8.180 nan 0.000 0.427 399 S N 4.303 119.824 115.700 -0.299 0.000 2.627 399 S HA 0.287 4.770 4.470 0.021 0.000 0.283 399 S C 0.417 174.828 174.600 -0.315 0.000 1.127 399 S CA -0.715 57.045 58.200 -0.734 0.000 0.863 399 S CB 1.507 63.861 63.200 -1.411 0.000 1.121 399 S HN 0.522 nan 8.310 nan 0.000 0.479 400 L N 2.773 123.844 121.223 -0.253 0.000 2.013 400 L HA 0.254 4.607 4.340 0.021 0.000 0.212 400 L C -0.095 176.685 176.870 -0.150 0.000 1.073 400 L CA 2.046 56.806 54.840 -0.134 0.000 0.753 400 L CB -0.463 41.536 42.059 -0.100 0.000 0.890 400 L HN 0.639 nan 8.230 nan 0.000 0.432 401 L N -0.306 120.793 121.223 -0.206 0.000 2.370 401 L HA 0.368 4.721 4.340 0.021 0.000 0.266 401 L C -0.579 176.206 176.870 -0.142 0.000 1.002 401 L CA -1.200 53.546 54.840 -0.155 0.000 0.818 401 L CB 1.442 43.423 42.059 -0.129 0.000 1.325 401 L HN -0.141 nan 8.230 nan 0.000 0.418 402 D N 2.127 122.461 120.400 -0.111 0.000 2.472 402 D HA 0.183 4.836 4.640 0.021 0.000 0.237 402 D C -0.471 175.887 176.300 0.096 0.000 1.141 402 D CA 0.651 54.630 54.000 -0.035 0.000 0.875 402 D CB 0.656 41.352 40.800 -0.173 0.000 1.192 402 D HN 0.656 nan 8.370 nan 0.000 0.450 403 N N -0.556 118.263 118.700 0.198 0.000 3.277 403 N HA 0.232 4.984 4.740 0.021 0.000 0.278 403 N C -1.365 174.240 175.510 0.157 0.000 1.544 403 N CA -0.917 52.273 53.050 0.235 0.000 0.869 403 N CB 0.175 38.682 38.487 0.033 0.000 1.584 403 N HN 0.210 nan 8.380 nan 0.000 0.564 404 F N 0.848 120.672 119.950 -0.210 0.000 2.506 404 F HA 0.253 4.824 4.527 0.073 0.000 0.369 404 F C 0.670 176.069 175.800 -0.668 0.000 1.114 404 F CA -0.222 57.342 58.000 -0.728 0.000 1.121 404 F CB 0.448 38.997 39.000 -0.751 0.000 1.104 404 F HN 0.647 nan 8.300 nan 0.000 0.564 405 E N 7.519 127.206 120.200 -0.855 0.000 2.232 405 E HA 0.190 4.553 4.350 0.021 0.000 0.296 405 E C -0.318 175.867 176.600 -0.693 0.000 1.372 405 E CA -0.132 55.898 56.400 -0.617 0.000 1.527 405 E CB -0.484 29.136 29.700 -0.133 0.000 1.424 405 E HN 0.728 nan 8.360 nan 0.000 0.485 406 W N 0.787 121.480 121.300 -1.012 0.000 1.922 406 W HA -0.463 4.195 4.660 -0.004 0.000 0.275 406 W C 1.715 177.999 176.519 -0.393 0.000 1.129 406 W CA 0.686 57.578 57.345 -0.753 0.000 1.077 406 W CB -1.632 27.580 29.460 -0.413 0.000 0.883 406 W HN 0.303 nan 8.180 nan 0.000 0.546 407 A N 0.167 123.248 122.820 0.435 0.000 2.172 407 A HA -0.101 4.232 4.320 0.021 0.000 0.216 407 A C 1.551 179.223 177.584 0.147 0.000 1.154 407 A CA 1.813 54.103 52.037 0.420 0.000 0.701 407 A CB -0.557 18.787 19.000 0.574 0.000 0.789 407 A HN 0.466 nan 8.150 nan 0.000 0.465 408 E N -0.489 119.720 120.200 0.014 0.000 2.478 408 E HA 0.200 4.563 4.350 0.021 0.000 0.194 408 E C 1.488 177.969 176.600 -0.198 0.000 1.045 408 E CA 0.552 56.915 56.400 -0.061 0.000 0.868 408 E CB -0.376 29.292 29.700 -0.053 0.000 0.885 408 E HN 0.623 nan 8.360 nan 0.000 0.505 409 G N 1.475 110.002 108.800 -0.455 0.000 2.574 409 G HA2 -0.359 3.614 3.960 0.021 0.000 0.282 409 G HA3 -0.359 3.614 3.960 0.021 0.000 0.282 409 G C 0.386 174.895 174.900 -0.652 0.000 1.257 409 G CA 0.498 45.209 45.100 -0.649 0.000 0.956 409 G HN 0.319 nan 8.290 nan 0.000 0.560 410 Y N 1.792 122.013 120.300 -0.132 0.000 2.529 410 Y HA 0.224 4.803 4.550 0.048 0.000 0.290 410 Y C 2.963 178.835 175.900 -0.046 0.000 1.177 410 Y CA 1.264 59.282 58.100 -0.136 0.000 1.305 410 Y CB -0.055 38.200 38.460 -0.342 0.000 1.047 410 Y HN 0.599 nan 8.280 nan 0.000 0.522 411 S N -0.898 114.811 115.700 0.015 0.000 2.515 411 S HA -0.006 4.477 4.470 0.021 0.000 0.231 411 S C 0.487 175.072 174.600 -0.025 0.000 0.987 411 S CA 0.297 58.505 58.200 0.014 0.000 0.936 411 S CB -0.058 63.136 63.200 -0.010 0.000 0.766 411 S HN -0.007 nan 8.310 nan 0.000 0.528 412 K N 1.812 122.185 120.400 -0.045 0.000 2.450 412 K HA 0.417 4.750 4.320 0.021 0.000 0.257 412 K C -1.017 175.564 176.600 -0.032 0.000 0.953 412 K CA -0.181 56.045 56.287 -0.102 0.000 0.844 412 K CB 1.732 34.151 32.500 -0.135 0.000 1.103 412 K HN 0.231 nan 8.250 nan 0.000 0.429 413 R N 2.484 122.914 120.500 -0.116 0.000 2.246 413 R HA 0.339 4.692 4.340 0.021 0.000 0.332 413 R C 0.105 176.317 176.300 -0.148 0.000 0.974 413 R CA -0.230 55.841 56.100 -0.049 0.000 0.837 413 R CB 0.471 30.744 30.300 -0.045 0.000 1.145 413 R HN 0.505 nan 8.270 nan 0.000 0.467 414 F N 0.298 120.237 119.950 -0.018 0.000 2.682 414 F HA 0.238 4.768 4.527 0.004 0.000 0.308 414 F C 1.605 177.377 175.800 -0.047 0.000 1.093 414 F CA -0.343 57.665 58.000 0.014 0.000 1.244 414 F CB 0.929 40.040 39.000 0.185 0.000 1.052 414 F HN 0.601 nan 8.300 nan 0.000 0.573 415 G N 0.917 109.756 108.800 0.065 0.000 2.606 415 G HA2 0.287 4.260 3.960 0.021 0.000 0.252 415 G HA3 0.287 4.260 3.960 0.021 0.000 0.252 415 G C 0.932 175.838 174.900 0.011 0.000 1.206 415 G CA -0.365 44.721 45.100 -0.023 0.000 0.861 415 G HN 0.400 nan 8.290 nan 0.000 0.561 416 I N -2.018 118.544 120.570 -0.013 0.000 3.883 416 I HA 0.354 4.536 4.170 0.021 0.000 0.326 416 I C -0.437 175.659 176.117 -0.035 0.000 1.283 416 I CA -0.166 61.138 61.300 0.006 0.000 1.161 416 I CB 0.248 38.263 38.000 0.025 0.000 1.012 416 I HN 0.003 nan 8.210 nan 0.000 0.421 417 V N 1.160 121.046 119.914 -0.046 0.000 2.531 417 V HA 0.306 4.439 4.120 0.021 0.000 0.301 417 V C -0.999 175.078 176.094 -0.029 0.000 1.034 417 V CA -0.698 61.570 62.300 -0.054 0.000 0.865 417 V CB 1.698 33.473 31.823 -0.081 0.000 0.995 417 V HN 0.192 nan 8.190 nan 0.000 0.424 418 Y N 4.669 124.894 120.300 -0.125 0.000 2.319 418 Y HA 0.561 5.127 4.550 0.027 0.000 0.328 418 Y C -0.174 175.612 175.900 -0.190 0.000 1.133 418 Y CA -0.043 57.974 58.100 -0.139 0.000 1.265 418 Y CB 1.357 39.743 38.460 -0.123 0.000 1.218 418 Y HN 0.409 nan 8.280 nan 0.000 0.508 419 V N 6.472 125.988 119.914 -0.663 0.000 2.409 419 V HA 0.147 4.280 4.120 0.021 0.000 0.291 419 V C -0.636 174.927 176.094 -0.886 0.000 1.020 419 V CA -1.047 60.880 62.300 -0.622 0.000 0.848 419 V CB 1.426 32.849 31.823 -0.667 0.000 0.990 419 V HN 0.712 nan 8.190 nan 0.000 0.430 420 D N 3.523 123.729 120.400 -0.322 0.000 2.352 420 D HA 0.153 4.806 4.640 0.021 0.000 0.245 420 D C 0.396 176.563 176.300 -0.222 0.000 1.224 420 D CA -0.048 53.860 54.000 -0.154 0.000 0.879 420 D CB 0.914 41.760 40.800 0.076 0.000 1.057 420 D HN 0.492 nan 8.370 nan 0.000 0.491 421 Y N 1.570 121.808 120.300 -0.104 0.000 2.439 421 Y HA -0.151 4.420 4.550 0.035 0.000 0.292 421 Y C 2.631 178.468 175.900 -0.105 0.000 1.130 421 Y CA 0.941 58.951 58.100 -0.150 0.000 1.254 421 Y CB -0.301 38.010 38.460 -0.248 0.000 1.000 421 Y HN 0.438 nan 8.280 nan 0.000 0.554 422 S N -1.431 114.309 115.700 0.067 0.000 2.406 422 S HA -0.130 4.353 4.470 0.021 0.000 0.228 422 S C 1.744 176.353 174.600 0.015 0.000 1.020 422 S CA 1.452 59.672 58.200 0.034 0.000 0.965 422 S CB -0.796 62.423 63.200 0.032 0.000 0.798 422 S HN 0.516 nan 8.310 nan 0.000 0.488 423 T N -3.688 110.869 114.554 0.006 0.000 2.975 423 T HA 0.273 4.635 4.350 0.021 0.000 0.257 423 T C 0.475 175.167 174.700 -0.013 0.000 1.003 423 T CA 0.111 62.209 62.100 -0.004 0.000 0.932 423 T CB 0.053 68.918 68.868 -0.005 0.000 1.087 423 T HN 0.141 nan 8.240 nan 0.000 0.512 424 Q N 0.204 119.990 119.800 -0.023 0.000 2.460 424 Q HA -0.160 4.193 4.340 0.021 0.000 0.248 424 Q C 0.008 175.977 176.000 -0.052 0.000 0.847 424 Q CA 0.860 56.639 55.803 -0.040 0.000 1.214 424 Q CB -1.793 26.938 28.738 -0.012 0.000 1.523 424 Q HN 0.762 nan 8.270 nan 0.000 0.602 425 K N 1.181 121.556 120.400 -0.043 0.000 2.401 425 K HA 0.199 4.532 4.320 0.021 0.000 0.278 425 K C -0.141 176.440 176.600 -0.033 0.000 1.018 425 K CA 0.075 56.344 56.287 -0.030 0.000 0.981 425 K CB 0.505 32.999 32.500 -0.011 0.000 0.933 425 K HN -0.074 nan 8.250 nan 0.000 0.477 426 R N 3.683 124.164 120.500 -0.032 0.000 2.346 426 R HA 0.423 4.775 4.340 0.021 0.000 0.311 426 R C -0.733 175.563 176.300 -0.006 0.000 0.983 426 R CA -0.249 55.834 56.100 -0.028 0.000 0.880 426 R CB 0.900 31.170 30.300 -0.049 0.000 1.100 426 R HN 0.515 nan 8.270 nan 0.000 0.453 427 I N 3.032 123.616 120.570 0.025 0.000 2.439 427 I HA 0.237 4.420 4.170 0.021 0.000 0.283 427 I C -0.490 175.600 176.117 -0.044 0.000 1.023 427 I CA -1.110 60.185 61.300 -0.009 0.000 1.100 427 I CB 1.968 39.942 38.000 -0.043 0.000 1.238 427 I HN 0.217 nan 8.210 nan 0.000 0.445 428 V N 7.006 126.848 119.914 -0.120 0.000 2.540 428 V HA 0.021 4.154 4.120 0.021 0.000 0.297 428 V C 0.697 176.609 176.094 -0.303 0.000 1.024 428 V CA -0.150 61.968 62.300 -0.303 0.000 1.105 428 V CB -0.211 31.230 31.823 -0.637 0.000 0.938 428 V HN 0.660 nan 8.190 nan 0.000 0.482 429 K N 3.296 123.573 120.400 -0.205 0.000 2.107 429 K HA 0.211 4.543 4.320 0.021 0.000 0.251 429 K C 0.587 177.154 176.600 -0.055 0.000 1.012 429 K CA -0.743 55.489 56.287 -0.093 0.000 0.920 429 K CB 0.531 33.026 32.500 -0.009 0.000 1.033 429 K HN 0.492 nan 8.250 nan 0.000 0.478 430 D N 0.714 121.167 120.400 0.089 0.000 2.158 430 D HA -0.187 4.466 4.640 0.021 0.000 0.197 430 D C 1.924 178.371 176.300 0.245 0.000 0.995 430 D CA 1.926 56.070 54.000 0.239 0.000 0.846 430 D CB -0.305 40.623 40.800 0.214 0.000 0.941 430 D HN 0.584 nan 8.370 nan 0.000 0.456 431 S N -0.340 115.454 115.700 0.157 0.000 2.382 431 S HA -0.085 4.398 4.470 0.021 0.000 0.228 431 S C 2.243 177.039 174.600 0.326 0.000 1.027 431 S CA 1.271 59.602 58.200 0.219 0.000 0.991 431 S CB -0.898 62.377 63.200 0.125 0.000 0.823 431 S HN 0.285 nan 8.310 nan 0.000 0.469 432 G N 0.094 108.979 108.800 0.141 0.000 2.408 432 G HA2 -0.074 3.898 3.960 0.021 0.000 0.217 432 G HA3 -0.074 3.898 3.960 0.021 0.000 0.217 432 G C 1.191 176.163 174.900 0.119 0.000 1.150 432 G CA 0.709 45.863 45.100 0.090 0.000 0.776 432 G HN 0.534 nan 8.290 nan 0.000 0.542 433 Y N -0.801 119.606 120.300 0.179 0.000 2.145 433 Y HA -0.042 4.522 4.550 0.023 0.000 0.286 433 Y C 2.465 178.450 175.900 0.140 0.000 1.145 433 Y CA 0.495 58.669 58.100 0.124 0.000 1.148 433 Y CB -0.854 37.667 38.460 0.102 0.000 0.981 433 Y HN 0.397 nan 8.280 nan 0.000 0.507 434 W N -0.500 120.926 121.300 0.210 0.000 2.335 434 W HA -0.342 4.331 4.660 0.022 0.000 0.311 434 W C 2.353 178.935 176.519 0.106 0.000 1.213 434 W CA 2.169 59.592 57.345 0.130 0.000 1.274 434 W CB -0.943 28.595 29.460 0.130 0.000 1.148 434 W HN 0.174 nan 8.180 nan 0.000 0.498 435 Y N 1.812 122.195 120.300 0.137 0.000 2.242 435 Y HA -0.212 4.353 4.550 0.024 0.000 0.291 435 Y C 2.903 178.620 175.900 -0.305 0.000 1.137 435 Y CA 2.284 60.292 58.100 -0.153 0.000 1.181 435 Y CB -1.040 37.514 38.460 0.158 0.000 0.989 435 Y HN 0.078 nan 8.280 nan 0.000 0.527 436 S N -0.371 115.230 115.700 -0.165 0.000 2.400 436 S HA -0.237 4.246 4.470 0.021 0.000 0.232 436 S C 1.956 176.347 174.600 -0.347 0.000 1.025 436 S CA 1.561 59.614 58.200 -0.245 0.000 0.993 436 S CB -0.801 62.376 63.200 -0.038 0.000 0.808 436 S HN 0.573 nan 8.310 nan 0.000 0.478 437 N N 1.412 119.903 118.700 -0.348 0.000 2.171 437 N HA -0.021 4.732 4.740 0.021 0.000 0.184 437 N C 1.576 176.760 175.510 -0.543 0.000 1.021 437 N CA 1.422 54.251 53.050 -0.369 0.000 0.854 437 N CB -0.644 37.657 38.487 -0.310 0.000 0.994 437 N HN 0.299 nan 8.380 nan 0.000 0.426 438 V N 0.102 119.526 119.914 -0.817 0.000 2.252 438 V HA -0.247 3.885 4.120 0.021 0.000 0.249 438 V C 2.339 177.779 176.094 -1.090 0.000 1.056 438 V CA 1.703 63.403 62.300 -0.999 0.000 1.022 438 V CB -0.723 30.326 31.823 -1.290 0.000 0.641 438 V HN 0.169 nan 8.190 nan 0.000 0.445 439 V N -0.102 119.109 119.914 -1.171 0.000 2.261 439 V HA -0.328 3.804 4.120 0.021 0.000 0.246 439 V C 2.425 178.215 176.094 -0.507 0.000 1.047 439 V CA 2.492 64.168 62.300 -1.040 0.000 1.015 439 V CB -0.784 30.591 31.823 -0.746 0.000 0.642 439 V HN 0.572 nan 8.190 nan 0.000 0.446 440 K N 0.403 120.576 120.400 -0.378 0.000 2.059 440 K HA -0.262 4.071 4.320 0.021 0.000 0.212 440 K C 1.802 178.291 176.600 -0.184 0.000 1.050 440 K CA 2.201 58.357 56.287 -0.217 0.000 0.927 440 K CB -0.228 32.161 32.500 -0.186 0.000 0.714 440 K HN 0.439 nan 8.250 nan 0.000 0.447 441 N N 1.144 119.694 118.700 -0.249 0.000 2.515 441 N HA -0.113 4.639 4.740 0.021 0.000 0.185 441 N C 0.008 175.451 175.510 -0.112 0.000 1.109 441 N CA 0.650 53.594 53.050 -0.177 0.000 0.903 441 N CB -0.360 38.002 38.487 -0.210 0.000 0.969 441 N HN 0.302 nan 8.380 nan 0.000 0.450 442 N N -0.253 118.364 118.700 -0.139 0.000 2.708 442 N HA -0.177 4.576 4.740 0.021 0.000 0.249 442 N C 0.013 175.639 175.510 0.193 0.000 1.097 442 N CA 1.155 54.281 53.050 0.127 0.000 0.710 442 N CB -1.078 37.566 38.487 0.263 0.000 1.032 442 N HN 0.529 nan 8.380 nan 0.000 0.551 443 G N -2.237 106.484 108.800 -0.131 0.000 2.345 443 G HA2 0.298 4.271 3.960 0.021 0.000 0.285 443 G HA3 0.298 4.271 3.960 0.021 0.000 0.285 443 G C -1.405 173.384 174.900 -0.185 0.000 1.297 443 G CA -0.496 44.617 45.100 0.022 0.000 0.875 443 G HN 0.243 nan 8.290 nan 0.000 0.506 444 L N 1.040 122.215 121.223 -0.079 0.000 2.343 444 L HA 0.695 5.048 4.340 0.021 0.000 0.275 444 L C 0.636 177.427 176.870 -0.132 0.000 1.056 444 L CA -0.693 54.076 54.840 -0.119 0.000 0.804 444 L CB 1.592 43.633 42.059 -0.031 0.000 1.203 444 L HN 0.947 nan 8.230 nan 0.000 0.440 445 E N 0.000 120.140 120.200 -0.100 0.000 2.725 445 E HA 0.000 4.363 4.350 0.021 0.000 0.291 445 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 445 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440