REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wbg_1_C DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEK EEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDAPAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.858 176.094 -0.394 0.000 1.182 3 V CA 0.000 62.176 62.300 -0.207 0.000 1.235 3 V CB 0.000 31.754 31.823 -0.115 0.000 1.184 4 K N 4.716 124.804 120.400 -0.521 0.000 2.527 4 K HA 0.518 4.838 4.320 0.000 0.000 0.240 4 K C -0.794 175.544 176.600 -0.437 0.000 0.989 4 K CA -0.746 54.894 56.287 -1.079 0.000 0.985 4 K CB 1.777 33.339 32.500 -1.563 0.000 1.221 4 K HN 0.569 nan 8.250 nan 0.000 0.458 5 K N 2.734 123.091 120.400 -0.073 0.000 2.201 5 K HA 0.315 4.635 4.320 0.000 0.000 0.278 5 K C -0.894 175.907 176.600 0.334 0.000 1.027 5 K CA -0.301 56.099 56.287 0.187 0.000 0.909 5 K CB 0.399 32.979 32.500 0.133 0.000 1.062 5 K HN 0.104 nan 8.250 nan 0.000 0.465 6 F N 4.220 124.264 119.950 0.155 0.000 2.362 6 F HA 0.420 4.947 4.527 0.000 0.000 0.311 6 F C -1.518 174.299 175.800 0.029 0.000 1.161 6 F CA -2.046 55.960 58.000 0.010 0.000 1.085 6 F CB 0.275 39.048 39.000 -0.378 0.000 1.311 6 F HN 0.552 nan 8.300 nan 0.000 0.524 7 P HA 0.078 nan 4.420 nan 0.000 0.272 7 P C -1.078 176.344 177.300 0.205 0.000 1.240 7 P CA -0.370 62.813 63.100 0.139 0.000 0.791 7 P CB 0.431 32.202 31.700 0.120 0.000 0.978 8 E N 0.611 120.900 120.200 0.148 0.000 2.502 8 E HA 0.263 4.613 4.350 0.000 0.000 0.261 8 E C 1.359 178.054 176.600 0.158 0.000 0.974 8 E CA 1.866 58.352 56.400 0.144 0.000 0.936 8 E CB -0.589 29.170 29.700 0.099 0.000 0.926 8 E HN 0.691 nan 8.360 nan 0.000 0.459 9 G N 3.391 112.288 108.800 0.163 0.000 2.168 9 G HA2 -0.343 3.617 3.960 0.000 0.000 0.263 9 G HA3 -0.343 3.617 3.960 0.000 0.000 0.263 9 G C 0.180 175.158 174.900 0.130 0.000 0.977 9 G CA 0.127 45.308 45.100 0.134 0.000 0.659 9 G HN 0.535 nan 8.290 nan 0.000 0.533 10 F N 0.149 120.100 119.950 0.002 0.000 2.602 10 F HA 0.442 4.969 4.527 0.000 0.000 0.367 10 F C 0.582 176.225 175.800 -0.262 0.000 1.126 10 F CA -0.509 57.404 58.000 -0.145 0.000 1.321 10 F CB 0.466 39.354 39.000 -0.186 0.000 1.094 10 F HN 0.035 nan 8.300 nan 0.000 0.594 11 L N 7.697 128.376 121.223 -0.906 0.000 2.272 11 L HA 0.267 4.608 4.340 0.000 0.000 0.284 11 L C -1.465 174.930 176.870 -0.792 0.000 1.045 11 L CA -0.400 54.087 54.840 -0.588 0.000 0.842 11 L CB -0.121 41.706 42.059 -0.386 0.000 1.224 11 L HN 0.536 nan 8.230 nan 0.000 0.430 12 W N 4.192 125.316 121.300 -0.292 0.000 2.316 12 W HA 0.636 5.296 4.660 0.000 0.000 0.311 12 W C 0.778 177.112 176.519 -0.308 0.000 1.217 12 W CA -0.180 57.045 57.345 -0.200 0.000 1.199 12 W CB 1.526 30.877 29.460 -0.181 0.000 1.202 12 W HN 0.669 nan 8.180 nan 0.000 0.528 13 G N 0.872 109.567 108.800 -0.174 0.000 2.798 13 G HA2 0.739 4.699 3.960 0.000 0.000 0.286 13 G HA3 0.739 4.699 3.960 0.000 0.000 0.286 13 G C -1.410 173.600 174.900 0.184 0.000 1.389 13 G CA -0.920 43.985 45.100 -0.324 0.000 0.894 13 G HN 0.681 nan 8.290 nan 0.000 0.488 14 V N -3.276 116.861 119.914 0.372 0.000 2.962 14 V HA 0.981 5.102 4.120 0.000 0.000 0.313 14 V C -0.152 176.220 176.094 0.463 0.000 1.099 14 V CA -0.791 61.721 62.300 0.354 0.000 0.971 14 V CB 1.310 33.274 31.823 0.236 0.000 1.028 14 V HN 1.856 nan 8.190 nan 0.000 0.430 15 A N 2.036 124.999 122.820 0.239 0.000 2.435 15 A HA 1.043 5.363 4.320 0.000 0.000 0.304 15 A C -0.109 177.337 177.584 -0.230 0.000 1.064 15 A CA -0.006 52.112 52.037 0.135 0.000 0.727 15 A CB 1.978 21.150 19.000 0.286 0.000 1.284 15 A HN 1.960 nan 8.150 nan 0.000 0.415 16 T N -1.918 112.544 114.554 -0.153 0.000 2.696 16 T HA 0.906 5.256 4.350 0.000 0.000 0.291 16 T C -0.422 174.260 174.700 -0.030 0.000 1.095 16 T CA -0.183 61.712 62.100 -0.341 0.000 1.026 16 T CB 1.499 70.287 68.868 -0.133 0.000 1.390 16 T HN 2.224 nan 8.240 nan 0.000 0.513 17 A N 0.369 123.154 122.820 -0.058 0.000 2.515 17 A HA 0.730 5.050 4.320 0.000 0.000 0.298 17 A C 1.131 178.699 177.584 -0.027 0.000 1.059 17 A CA -0.127 51.794 52.037 -0.192 0.000 0.698 17 A CB 1.358 19.878 19.000 -0.800 0.000 1.289 17 A HN 1.425 nan 8.150 nan 0.000 0.404 18 S N 0.895 116.664 115.700 0.115 0.000 2.359 18 S HA -0.288 4.182 4.470 0.000 0.000 0.222 18 S C 1.686 176.395 174.600 0.182 0.000 1.038 18 S CA 2.173 60.531 58.200 0.263 0.000 1.051 18 S CB -0.881 62.558 63.200 0.398 0.000 0.944 18 S HN 0.993 nan 8.310 nan 0.000 0.433 19 Y N 2.627 122.974 120.300 0.078 0.000 2.352 19 Y HA -0.024 4.527 4.550 0.000 0.000 0.292 19 Y C 2.592 178.383 175.900 -0.182 0.000 1.136 19 Y CA 1.515 59.618 58.100 0.006 0.000 1.227 19 Y CB -0.424 38.103 38.460 0.112 0.000 0.991 19 Y HN 0.378 nan 8.280 nan 0.000 0.545 20 Q N -0.532 119.116 119.800 -0.255 0.000 2.245 20 Q HA -0.019 4.321 4.340 0.000 0.000 0.201 20 Q C 1.915 177.832 176.000 -0.137 0.000 0.955 20 Q CA 1.661 57.278 55.803 -0.310 0.000 0.870 20 Q CB 0.127 28.638 28.738 -0.379 0.000 0.945 20 Q HN 0.747 nan 8.270 nan 0.000 0.461 21 I N -4.173 116.343 120.570 -0.090 0.000 4.244 21 I HA 0.162 4.332 4.170 0.000 0.000 0.318 21 I C 1.465 177.629 176.117 0.078 0.000 1.282 21 I CA 0.061 61.354 61.300 -0.011 0.000 1.276 21 I CB 0.213 38.154 38.000 -0.098 0.000 1.183 21 I HN -0.110 nan 8.210 nan 0.000 0.431 22 E N 2.458 122.708 120.200 0.083 0.000 2.046 22 E HA 0.195 4.546 4.350 0.000 0.000 0.190 22 E C 1.322 177.978 176.600 0.094 0.000 0.982 22 E CA 0.898 57.425 56.400 0.211 0.000 0.800 22 E CB -0.169 29.674 29.700 0.238 0.000 0.756 22 E HN 0.644 nan 8.360 nan 0.000 0.449 23 G N 0.521 109.276 108.800 -0.075 0.000 2.796 23 G HA2 -0.303 3.657 3.960 0.000 0.000 0.226 23 G HA3 -0.303 3.657 3.960 0.000 0.000 0.226 23 G C 0.089 174.890 174.900 -0.166 0.000 1.381 23 G CA -0.297 44.737 45.100 -0.111 0.000 0.867 23 G HN 0.282 nan 8.290 nan 0.000 0.552 24 S N -0.450 115.147 115.700 -0.173 0.000 3.631 24 S HA -0.167 4.303 4.470 0.000 0.000 0.366 24 S C -0.375 173.986 174.600 -0.398 0.000 0.993 24 S CA 1.379 59.391 58.200 -0.313 0.000 1.167 24 S CB -0.833 62.073 63.200 -0.490 0.000 0.909 24 S HN 1.019 nan 8.310 nan 0.000 0.478 25 P HA -0.052 nan 4.420 nan 0.000 0.219 25 P C 0.776 177.947 177.300 -0.215 0.000 1.146 25 P CA 1.029 64.050 63.100 -0.132 0.000 0.808 25 P CB 0.023 31.748 31.700 0.043 0.000 0.779 26 L N -1.834 119.240 121.223 -0.249 0.000 3.014 26 L HA 0.381 4.721 4.340 0.000 0.000 0.263 26 L C 0.969 177.725 176.870 -0.191 0.000 1.207 26 L CA -0.691 54.017 54.840 -0.220 0.000 1.017 26 L CB 0.049 41.969 42.059 -0.231 0.000 1.360 26 L HN -0.179 nan 8.230 nan 0.000 0.560 27 A N -0.249 122.401 122.820 -0.283 0.000 2.386 27 A HA 0.187 4.507 4.320 0.000 0.000 0.248 27 A C 0.596 178.105 177.584 -0.126 0.000 1.082 27 A CA -0.027 51.868 52.037 -0.236 0.000 0.789 27 A CB 0.065 18.794 19.000 -0.451 0.000 1.025 27 A HN 0.527 nan 8.150 nan 0.000 0.490 28 D N 0.272 120.661 120.400 -0.018 0.000 2.751 28 D HA -0.205 4.436 4.640 0.000 0.000 0.233 28 D C 0.981 177.298 176.300 0.028 0.000 1.149 28 D CA 2.154 56.179 54.000 0.042 0.000 0.682 28 D CB -1.485 39.388 40.800 0.121 0.000 1.068 28 D HN 1.930 nan 8.370 nan 0.000 0.429 29 G N -1.167 107.631 108.800 -0.002 0.000 2.155 29 G HA2 -0.171 3.789 3.960 0.000 0.000 0.257 29 G HA3 -0.171 3.789 3.960 0.000 0.000 0.257 29 G C 0.563 175.464 174.900 0.001 0.000 0.983 29 G CA 0.838 45.938 45.100 0.001 0.000 0.676 29 G HN 1.197 nan 8.290 nan 0.000 0.528 30 A N 0.017 122.827 122.820 -0.016 0.000 2.483 30 A HA 0.636 4.956 4.320 0.000 0.000 0.238 30 A C 1.283 178.853 177.584 -0.023 0.000 1.070 30 A CA 0.959 52.996 52.037 0.000 0.000 0.770 30 A CB 0.342 19.326 19.000 -0.028 0.000 1.008 30 A HN 1.803 nan 8.150 nan 0.000 0.497 31 G N 0.782 109.584 108.800 0.003 0.000 2.539 31 G HA2 0.472 4.432 3.960 0.000 0.000 0.258 31 G HA3 0.472 4.432 3.960 0.000 0.000 0.258 31 G C 0.276 175.156 174.900 -0.034 0.000 1.202 31 G CA -0.822 44.268 45.100 -0.017 0.000 0.851 31 G HN 0.759 nan 8.290 nan 0.000 0.556 32 M N 1.051 120.618 119.600 -0.054 0.000 2.252 32 M HA 0.137 4.617 4.480 0.000 0.000 0.329 32 M C 1.030 177.379 176.300 0.081 0.000 1.101 32 M CA 0.175 55.438 55.300 -0.061 0.000 1.117 32 M CB 0.670 33.215 32.600 -0.091 0.000 1.563 32 M HN 0.636 nan 8.290 nan 0.000 0.445 33 S N 2.369 118.157 115.700 0.146 0.000 2.722 33 S HA 0.462 4.932 4.470 0.000 0.000 0.292 33 S C 0.920 175.662 174.600 0.238 0.000 1.135 33 S CA -1.021 57.298 58.200 0.199 0.000 1.003 33 S CB 0.842 64.186 63.200 0.241 0.000 1.067 33 S HN 0.789 nan 8.310 nan 0.000 0.546 34 I N -2.825 117.880 120.570 0.225 0.000 2.614 34 I HA 0.058 4.228 4.170 0.000 0.000 0.258 34 I C 1.540 177.655 176.117 -0.003 0.000 1.189 34 I CA 0.805 62.206 61.300 0.167 0.000 1.462 34 I CB -0.375 37.662 38.000 0.061 0.000 1.092 34 I HN 0.626 nan 8.210 nan 0.000 0.442 35 W N 1.002 122.296 121.300 -0.011 0.000 2.476 35 W HA -0.056 4.605 4.660 0.002 0.000 0.281 35 W C 2.688 179.140 176.519 -0.113 0.000 1.230 35 W CA 1.467 58.700 57.345 -0.186 0.000 1.287 35 W CB -0.307 28.736 29.460 -0.695 0.000 1.108 35 W HN 0.267 nan 8.180 nan 0.000 0.567 36 H N -0.150 118.976 119.070 0.094 0.000 2.321 36 H HA -0.176 4.381 4.556 0.001 0.000 0.300 36 H C 2.402 177.863 175.328 0.222 0.000 1.087 36 H CA 2.976 59.192 56.048 0.280 0.000 1.319 36 H CB -0.371 29.508 29.762 0.195 0.000 1.379 36 H HN -0.002 nan 8.280 nan 0.000 0.501 37 T N -2.184 112.429 114.554 0.098 0.000 2.821 37 T HA -0.178 4.172 4.350 0.000 0.000 0.267 37 T C 2.006 176.721 174.700 0.025 0.000 1.046 37 T CA 1.130 63.195 62.100 -0.059 0.000 1.139 37 T CB -0.838 67.872 68.868 -0.262 0.000 0.871 37 T HN 0.299 nan 8.240 nan 0.000 0.454 38 F N 3.259 123.135 119.950 -0.123 0.000 2.102 38 F HA -0.047 4.481 4.527 0.001 0.000 0.298 38 F C 2.673 178.421 175.800 -0.086 0.000 1.105 38 F CA 1.621 59.504 58.000 -0.195 0.000 1.239 38 F CB -0.467 38.225 39.000 -0.514 0.000 0.991 38 F HN 0.337 nan 8.300 nan 0.000 0.474 39 S N -1.727 114.044 115.700 0.118 0.000 2.489 39 S HA -0.128 4.342 4.470 0.000 0.000 0.228 39 S C 1.688 176.191 174.600 -0.162 0.000 0.995 39 S CA 0.726 58.977 58.200 0.087 0.000 0.934 39 S CB -0.918 62.515 63.200 0.388 0.000 0.771 39 S HN 0.526 nan 8.310 nan 0.000 0.522 40 H N 1.288 120.283 119.070 -0.126 0.000 2.533 40 H HA 0.222 4.778 4.556 -0.000 0.000 0.271 40 H C -0.195 175.046 175.328 -0.145 0.000 1.000 40 H CA 0.530 56.479 56.048 -0.166 0.000 1.149 40 H CB 0.051 29.643 29.762 -0.283 0.000 1.375 40 H HN 0.374 nan 8.280 nan 0.000 0.582 41 T N 3.575 118.061 114.554 -0.112 0.000 2.744 41 T HA 0.209 4.559 4.350 0.000 0.000 0.291 41 T C -2.321 172.281 174.700 -0.163 0.000 0.957 41 T CA -1.424 60.593 62.100 -0.138 0.000 1.002 41 T CB 1.730 70.483 68.868 -0.193 0.000 0.919 41 T HN 0.067 nan 8.240 nan 0.000 0.468 42 P HA 0.229 nan 4.420 nan 0.000 0.265 42 P C 1.063 178.299 177.300 -0.107 0.000 1.193 42 P CA 0.766 63.814 63.100 -0.087 0.000 0.765 42 P CB 0.316 31.985 31.700 -0.052 0.000 0.823 43 G N 2.797 111.541 108.800 -0.093 0.000 2.176 43 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 43 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 43 G C 1.097 175.926 174.900 -0.119 0.000 0.979 43 G CA 0.030 45.081 45.100 -0.082 0.000 0.641 43 G HN 0.488 nan 8.290 nan 0.000 0.530 44 N N -0.505 118.058 118.700 -0.228 0.000 2.409 44 N HA 0.236 4.976 4.740 0.000 0.000 0.174 44 N C 0.514 175.965 175.510 -0.099 0.000 1.037 44 N CA 1.182 54.011 53.050 -0.369 0.000 0.898 44 N CB 0.568 38.387 38.487 -1.113 0.000 1.010 44 N HN 0.404 nan 8.380 nan 0.000 0.445 45 V N 1.017 120.922 119.914 -0.015 0.000 2.709 45 V HA 0.208 4.328 4.120 0.000 0.000 0.308 45 V C 0.150 176.283 176.094 0.065 0.000 1.062 45 V CA -1.309 61.064 62.300 0.122 0.000 0.901 45 V CB 2.652 34.628 31.823 0.255 0.000 1.003 45 V HN -0.052 nan 8.190 nan 0.000 0.425 46 K N 3.776 124.210 120.400 0.056 0.000 2.530 46 K HA -0.041 4.279 4.320 0.000 0.000 0.280 46 K C 0.893 177.513 176.600 0.034 0.000 1.004 46 K CA 0.794 57.099 56.287 0.030 0.000 1.071 46 K CB -0.010 32.496 32.500 0.010 0.000 0.876 46 K HN 0.790 nan 8.250 nan 0.000 0.487 47 N N 2.232 120.950 118.700 0.029 0.000 2.778 47 N HA -0.207 4.533 4.740 0.000 0.000 0.249 47 N C 0.423 175.956 175.510 0.039 0.000 1.069 47 N CA 1.343 54.414 53.050 0.035 0.000 0.831 47 N CB -1.555 36.960 38.487 0.046 0.000 1.142 47 N HN 1.000 nan 8.380 nan 0.000 0.573 48 G N -0.050 108.770 108.800 0.033 0.000 2.225 48 G HA2 -0.305 3.655 3.960 0.000 0.000 0.267 48 G HA3 -0.305 3.655 3.960 0.000 0.000 0.267 48 G C -0.311 174.617 174.900 0.047 0.000 1.024 48 G CA 0.568 45.679 45.100 0.018 0.000 0.784 48 G HN 0.507 nan 8.290 nan 0.000 0.507 49 D N 0.480 120.953 120.400 0.121 0.000 2.372 49 D HA 0.558 5.198 4.640 0.000 0.000 0.243 49 D C 1.130 177.585 176.300 0.257 0.000 1.121 49 D CA 1.187 55.324 54.000 0.228 0.000 0.898 49 D CB 1.265 42.225 40.800 0.267 0.000 1.202 49 D HN 0.548 nan 8.370 nan 0.000 0.428 50 T N -2.740 111.896 114.554 0.137 0.000 2.864 50 T HA 0.582 4.932 4.350 0.000 0.000 0.289 50 T C 0.928 175.361 174.700 -0.444 0.000 1.082 50 T CA -0.895 61.126 62.100 -0.132 0.000 1.009 50 T CB 1.534 70.227 68.868 -0.292 0.000 1.234 50 T HN 0.172 nan 8.240 nan 0.000 0.526 51 G N -0.153 108.197 108.800 -0.750 0.000 3.210 51 G HA2 0.135 4.095 3.960 0.000 0.000 0.220 51 G HA3 0.135 4.095 3.960 0.000 0.000 0.220 51 G C 0.546 175.177 174.900 -0.448 0.000 1.200 51 G CA -0.140 44.345 45.100 -1.026 0.000 0.834 51 G HN 0.743 nan 8.290 nan 0.000 0.524 52 D N 0.187 120.506 120.400 -0.135 0.000 2.149 52 D HA -0.101 4.539 4.640 0.000 0.000 0.198 52 D C 2.439 178.703 176.300 -0.061 0.000 0.990 52 D CA 0.917 54.918 54.000 0.002 0.000 0.839 52 D CB 0.277 41.138 40.800 0.101 0.000 0.948 52 D HN 0.287 nan 8.370 nan 0.000 0.460 53 V N -0.396 119.468 119.914 -0.084 0.000 2.911 53 V HA 0.338 4.458 4.120 0.000 0.000 0.237 53 V C 1.366 177.412 176.094 -0.079 0.000 1.156 53 V CA 0.629 62.883 62.300 -0.076 0.000 1.180 53 V CB -0.255 31.518 31.823 -0.084 0.000 0.932 53 V HN 0.322 nan 8.190 nan 0.000 0.483 54 A N 0.228 122.979 122.820 -0.115 0.000 5.483 54 A HA -0.380 3.940 4.320 0.000 0.000 0.309 54 A C 1.426 179.039 177.584 0.049 0.000 1.898 54 A CA 1.856 53.886 52.037 -0.010 0.000 0.716 54 A CB -2.020 16.978 19.000 -0.004 0.000 1.309 54 A HN 0.668 nan 8.150 nan 0.000 0.380 55 C N -0.005 119.382 119.300 0.145 0.000 2.673 55 C HA 0.445 4.906 4.460 0.000 0.000 0.274 55 C C 1.053 176.120 174.990 0.128 0.000 1.276 55 C CA 1.019 60.132 59.018 0.158 0.000 1.701 55 C CB -1.269 26.554 27.740 0.139 0.000 1.836 55 C HN 1.095 nan 8.230 nan 0.000 0.596 56 D N 0.243 120.712 120.400 0.114 0.000 2.811 56 D HA -0.271 4.369 4.640 0.000 0.000 0.231 56 D C 0.656 177.078 176.300 0.204 0.000 1.157 56 D CA 1.066 55.142 54.000 0.126 0.000 0.716 56 D CB -1.555 39.289 40.800 0.074 0.000 1.077 56 D HN 0.756 nan 8.370 nan 0.000 0.428 57 H N -1.468 117.696 119.070 0.158 0.000 2.491 57 H HA -0.091 4.465 4.556 0.000 0.000 0.290 57 H C 1.694 177.261 175.328 0.399 0.000 1.050 57 H CA 1.827 58.013 56.048 0.230 0.000 1.309 57 H CB -0.184 29.713 29.762 0.226 0.000 1.392 57 H HN 0.427 nan 8.280 nan 0.000 0.554 58 Y N 0.725 121.171 120.300 0.243 0.000 2.181 58 Y HA -0.270 4.280 4.550 0.001 0.000 0.284 58 Y C 1.600 177.668 175.900 0.280 0.000 1.179 58 Y CA 2.075 60.228 58.100 0.090 0.000 1.179 58 Y CB -0.077 38.282 38.460 -0.168 0.000 0.973 58 Y HN 0.385 nan 8.280 nan 0.000 0.519 59 N N -0.986 117.852 118.700 0.230 0.000 2.414 59 N HA 0.069 4.809 4.740 0.000 0.000 0.177 59 N C 0.997 176.481 175.510 -0.044 0.000 1.062 59 N CA 0.466 53.588 53.050 0.120 0.000 0.890 59 N CB 0.097 38.635 38.487 0.084 0.000 1.070 59 N HN 0.359 nan 8.380 nan 0.000 0.454 60 R N 0.873 121.338 120.500 -0.057 0.000 2.427 60 R HA 0.133 4.473 4.340 0.000 0.000 0.262 60 R C 1.552 177.642 176.300 -0.351 0.000 0.943 60 R CA -0.275 55.702 56.100 -0.206 0.000 1.081 60 R CB -0.046 30.213 30.300 -0.069 0.000 1.166 60 R HN 0.353 nan 8.270 nan 0.000 0.534 61 W N 1.506 122.558 121.300 -0.415 0.000 2.325 61 W HA -0.202 4.458 4.660 0.000 0.000 0.299 61 W C 1.194 177.507 176.519 -0.344 0.000 1.215 61 W CA 0.837 57.744 57.345 -0.729 0.000 1.244 61 W CB -0.613 28.354 29.460 -0.823 0.000 1.140 61 W HN 0.018 nan 8.180 nan 0.000 0.523 62 K N 1.251 120.927 120.400 -1.206 0.000 2.025 62 K HA -0.236 4.084 4.320 0.000 0.000 0.207 62 K C 2.294 178.623 176.600 -0.451 0.000 1.049 62 K CA 1.856 57.569 56.287 -0.957 0.000 0.933 62 K CB -0.491 31.187 32.500 -1.370 0.000 0.714 62 K HN 0.121 nan 8.250 nan 0.000 0.438 63 E N 0.465 120.423 120.200 -0.405 0.000 2.097 63 E HA -0.245 4.106 4.350 0.000 0.000 0.196 63 E C 1.259 177.766 176.600 -0.155 0.000 1.000 63 E CA 1.807 58.069 56.400 -0.230 0.000 0.804 63 E CB 0.023 29.609 29.700 -0.190 0.000 0.740 63 E HN 0.328 nan 8.360 nan 0.000 0.454 64 D N 0.374 120.702 120.400 -0.120 0.000 2.117 64 D HA -0.134 4.507 4.640 0.000 0.000 0.198 64 D C 2.088 178.317 176.300 -0.118 0.000 0.982 64 D CA 0.965 54.933 54.000 -0.054 0.000 0.828 64 D CB -0.236 40.641 40.800 0.128 0.000 0.967 64 D HN 0.334 nan 8.370 nan 0.000 0.464 65 I N 1.063 121.563 120.570 -0.118 0.000 2.286 65 I HA -0.217 3.953 4.170 0.000 0.000 0.248 65 I C 2.130 178.177 176.117 -0.117 0.000 1.115 65 I CA 1.030 62.242 61.300 -0.146 0.000 1.392 65 I CB -0.228 37.735 38.000 -0.062 0.000 1.065 65 I HN -0.026 nan 8.210 nan 0.000 0.418 66 E N 0.891 121.023 120.200 -0.113 0.000 2.153 66 E HA -0.187 4.163 4.350 0.000 0.000 0.194 66 E C 2.240 178.792 176.600 -0.079 0.000 0.988 66 E CA 1.107 57.451 56.400 -0.093 0.000 0.811 66 E CB -0.025 29.611 29.700 -0.106 0.000 0.746 66 E HN 0.528 nan 8.360 nan 0.000 0.466 67 I N 0.764 121.280 120.570 -0.091 0.000 2.286 67 I HA -0.245 3.925 4.170 0.000 0.000 0.245 67 I C 2.246 178.317 176.117 -0.077 0.000 1.104 67 I CA 0.855 62.107 61.300 -0.080 0.000 1.397 67 I CB -0.237 37.710 38.000 -0.088 0.000 1.072 67 I HN 0.102 nan 8.210 nan 0.000 0.417 68 I N 0.861 121.369 120.570 -0.103 0.000 2.151 68 I HA -0.352 3.818 4.170 0.000 0.000 0.243 68 I C 2.675 178.765 176.117 -0.045 0.000 1.080 68 I CA 1.843 63.095 61.300 -0.081 0.000 1.339 68 I CB -0.569 37.346 38.000 -0.140 0.000 1.039 68 I HN 0.358 nan 8.210 nan 0.000 0.409 69 E N 1.880 122.051 120.200 -0.048 0.000 2.051 69 E HA -0.313 4.037 4.350 0.000 0.000 0.192 69 E C 2.266 178.852 176.600 -0.023 0.000 0.991 69 E CA 1.641 58.024 56.400 -0.028 0.000 0.799 69 E CB -0.098 29.585 29.700 -0.028 0.000 0.748 69 E HN 0.391 nan 8.360 nan 0.000 0.449 70 K N 0.459 120.844 120.400 -0.026 0.000 2.103 70 K HA -0.128 4.192 4.320 0.000 0.000 0.207 70 K C 2.059 178.659 176.600 -0.000 0.000 1.048 70 K CA 1.281 57.563 56.287 -0.008 0.000 0.930 70 K CB -0.094 32.405 32.500 -0.001 0.000 0.716 70 K HN 0.243 nan 8.250 nan 0.000 0.444 71 L N 0.102 121.316 121.223 -0.016 0.000 2.554 71 L HA 0.112 4.452 4.340 0.000 0.000 0.226 71 L C 1.058 177.897 176.870 -0.052 0.000 1.137 71 L CA 0.457 55.283 54.840 -0.022 0.000 0.863 71 L CB -0.196 41.846 42.059 -0.028 0.000 0.985 71 L HN 0.575 nan 8.230 nan 0.000 0.451 72 G N 0.862 109.638 108.800 -0.041 0.000 2.225 72 G HA2 -0.262 3.698 3.960 0.000 0.000 0.267 72 G HA3 -0.262 3.698 3.960 0.000 0.000 0.267 72 G C 0.265 175.131 174.900 -0.057 0.000 1.024 72 G CA 0.207 45.279 45.100 -0.047 0.000 0.784 72 G HN 0.147 nan 8.290 nan 0.000 0.507 73 V N 0.323 120.216 119.914 -0.036 0.000 2.715 73 V HA 0.215 4.335 4.120 0.000 0.000 0.299 73 V C 1.513 177.631 176.094 0.040 0.000 1.054 73 V CA 0.270 62.568 62.300 -0.004 0.000 1.077 73 V CB 1.454 33.321 31.823 0.073 0.000 0.972 73 V HN 0.288 nan 8.190 nan 0.000 0.484 74 K N 2.694 123.129 120.400 0.059 0.000 2.323 74 K HA 0.381 4.701 4.320 0.000 0.000 0.197 74 K C 0.373 177.023 176.600 0.083 0.000 1.043 74 K CA 0.708 57.035 56.287 0.066 0.000 0.997 74 K CB 0.515 33.059 32.500 0.074 0.000 0.807 74 K HN 0.733 nan 8.250 nan 0.000 0.497 75 A N 0.481 123.348 122.820 0.079 0.000 2.572 75 A HA 0.564 4.884 4.320 0.000 0.000 0.295 75 A C -2.008 175.791 177.584 0.358 0.000 1.072 75 A CA -0.649 51.492 52.037 0.173 0.000 0.691 75 A CB 1.313 20.299 19.000 -0.022 0.000 1.291 75 A HN 0.112 nan 8.150 nan 0.000 0.404 76 Y N 1.487 121.982 120.300 0.326 0.000 2.327 76 Y HA 0.581 5.131 4.550 0.000 0.000 0.325 76 Y C -0.128 176.029 175.900 0.428 0.000 0.999 76 Y CA -0.955 57.355 58.100 0.349 0.000 1.195 76 Y CB 1.254 39.862 38.460 0.246 0.000 1.132 76 Y HN 0.789 nan 8.280 nan 0.000 0.455 77 R N 7.179 127.728 120.500 0.082 0.000 2.221 77 R HA 0.558 4.899 4.340 0.000 0.000 0.327 77 R C -1.639 174.394 176.300 -0.444 0.000 1.033 77 R CA -0.219 55.716 56.100 -0.276 0.000 0.887 77 R CB 0.295 30.268 30.300 -0.545 0.000 1.057 77 R HN 0.573 nan 8.270 nan 0.000 0.455 78 F N 0.732 120.326 119.950 -0.595 0.000 2.664 78 F HA 0.615 5.142 4.527 0.000 0.000 0.317 78 F C -1.084 174.580 175.800 -0.226 0.000 1.108 78 F CA -1.129 56.568 58.000 -0.506 0.000 0.957 78 F CB 1.271 39.847 39.000 -0.706 0.000 1.365 78 F HN 0.435 nan 8.300 nan 0.000 0.475 79 S N 1.513 117.200 115.700 -0.022 0.000 2.648 79 S HA 0.819 5.290 4.470 0.000 0.000 0.305 79 S C -1.170 173.461 174.600 0.052 0.000 1.094 79 S CA -0.741 57.425 58.200 -0.057 0.000 0.983 79 S CB 1.651 64.899 63.200 0.080 0.000 1.101 79 S HN 0.639 nan 8.310 nan 0.000 0.514 80 I N 2.275 122.822 120.570 -0.038 0.000 2.377 80 I HA 0.387 4.557 4.170 0.000 0.000 0.293 80 I C 0.543 176.814 176.117 0.256 0.000 0.987 80 I CA -0.527 60.672 61.300 -0.168 0.000 1.185 80 I CB 1.356 39.257 38.000 -0.165 0.000 1.341 80 I HN 0.860 nan 8.210 nan 0.000 0.455 81 S N 6.314 122.258 115.700 0.406 0.000 2.405 81 S HA 0.040 4.510 4.470 0.000 0.000 0.291 81 S C 0.950 175.848 174.600 0.498 0.000 1.137 81 S CA -0.440 58.054 58.200 0.490 0.000 1.061 81 S CB 0.029 63.533 63.200 0.506 0.000 1.001 81 S HN 0.614 nan 8.310 nan 0.000 0.507 82 W N 7.613 129.023 121.300 0.182 0.000 2.318 82 W HA -0.039 4.622 4.660 0.002 0.000 0.313 82 W C -1.421 175.063 176.519 -0.058 0.000 1.221 82 W CA 1.411 58.618 57.345 -0.230 0.000 1.266 82 W CB -1.630 27.523 29.460 -0.512 0.000 1.150 82 W HN 0.629 nan 8.180 nan 0.000 0.496 83 P HA -0.089 nan 4.420 nan 0.000 0.233 83 P C 1.381 178.795 177.300 0.190 0.000 1.167 83 P CA 1.306 64.490 63.100 0.141 0.000 0.770 83 P CB -0.258 31.476 31.700 0.056 0.000 0.837 84 R N -0.533 120.134 120.500 0.277 0.000 2.148 84 R HA 0.006 4.346 4.340 0.000 0.000 0.227 84 R C 2.025 178.520 176.300 0.324 0.000 1.103 84 R CA 0.909 57.181 56.100 0.286 0.000 0.983 84 R CB -0.317 30.228 30.300 0.409 0.000 0.874 84 R HN 0.220 nan 8.270 nan 0.000 0.451 85 I N 0.234 121.035 120.570 0.385 0.000 2.429 85 I HA -0.013 4.157 4.170 0.000 0.000 0.247 85 I C 0.897 177.181 176.117 0.279 0.000 1.099 85 I CA 0.985 62.507 61.300 0.370 0.000 1.422 85 I CB -0.262 38.021 38.000 0.471 0.000 1.112 85 I HN 0.025 nan 8.210 nan 0.000 0.430 86 L N 1.601 122.999 121.223 0.292 0.000 2.417 86 L HA 0.281 4.621 4.340 0.000 0.000 0.259 86 L C -1.834 175.110 176.870 0.123 0.000 1.023 86 L CA -1.183 53.786 54.840 0.215 0.000 0.901 86 L CB 1.783 44.020 42.059 0.297 0.000 1.227 86 L HN -0.159 nan 8.230 nan 0.000 0.454 87 P HA -0.150 nan 4.420 nan 0.000 0.219 87 P C 0.518 177.801 177.300 -0.027 0.000 1.146 87 P CA 1.276 64.394 63.100 0.030 0.000 0.808 87 P CB 0.304 32.021 31.700 0.029 0.000 0.779 88 E N -1.824 118.353 120.200 -0.039 0.000 2.451 88 E HA 0.269 4.619 4.350 0.000 0.000 0.194 88 E C 1.302 177.791 176.600 -0.185 0.000 1.027 88 E CA 0.335 56.673 56.400 -0.103 0.000 0.914 88 E CB -0.196 29.455 29.700 -0.083 0.000 1.054 88 E HN 0.125 nan 8.360 nan 0.000 0.461 89 G N 1.711 110.408 108.800 -0.172 0.000 2.640 89 G HA2 -0.343 3.618 3.960 0.000 0.000 0.226 89 G HA3 -0.343 3.618 3.960 0.000 0.000 0.226 89 G C 0.705 175.648 174.900 0.073 0.000 1.222 89 G CA 0.663 45.606 45.100 -0.261 0.000 0.729 89 G HN 0.461 nan 8.290 nan 0.000 0.516 90 T N -3.053 111.485 114.554 -0.026 0.000 2.838 90 T HA 0.839 5.189 4.350 0.000 0.000 0.292 90 T C 1.216 175.936 174.700 0.032 0.000 1.113 90 T CA 0.871 63.010 62.100 0.064 0.000 1.008 90 T CB 1.798 70.677 68.868 0.017 0.000 1.259 90 T HN 2.369 nan 8.240 nan 0.000 0.520 91 G N 1.398 110.229 108.800 0.052 0.000 2.742 91 G HA2 -0.215 3.746 3.960 0.000 0.000 0.255 91 G HA3 -0.215 3.746 3.960 0.000 0.000 0.255 91 G C -0.072 174.853 174.900 0.041 0.000 1.322 91 G CA -0.040 45.080 45.100 0.033 0.000 0.967 91 G HN 0.987 nan 8.290 nan 0.000 0.556 92 R N 0.569 121.089 120.500 0.033 0.000 2.480 92 R HA 0.376 4.716 4.340 0.000 0.000 0.303 92 R C 0.091 176.426 176.300 0.060 0.000 0.985 92 R CA 0.032 56.154 56.100 0.038 0.000 1.051 92 R CB 0.061 30.378 30.300 0.028 0.000 0.935 92 R HN 0.427 nan 8.270 nan 0.000 0.410 93 V N 4.924 124.874 119.914 0.060 0.000 2.465 93 V HA 0.044 4.164 4.120 0.000 0.000 0.279 93 V C 0.280 176.426 176.094 0.086 0.000 1.045 93 V CA -0.619 61.729 62.300 0.081 0.000 0.938 93 V CB 1.319 33.178 31.823 0.060 0.000 0.986 93 V HN 0.722 nan 8.190 nan 0.000 0.467 94 N N 3.387 122.157 118.700 0.118 0.000 2.437 94 N HA 0.117 4.857 4.740 0.000 0.000 0.243 94 N C 0.771 176.363 175.510 0.136 0.000 1.041 94 N CA -0.152 52.970 53.050 0.119 0.000 0.940 94 N CB 1.399 39.967 38.487 0.134 0.000 1.133 94 N HN 0.675 nan 8.380 nan 0.000 0.506 95 Q N 3.604 123.468 119.800 0.106 0.000 2.170 95 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 95 Q C 0.951 177.032 176.000 0.135 0.000 0.976 95 Q CA 1.638 57.506 55.803 0.108 0.000 0.858 95 Q CB 0.174 28.958 28.738 0.077 0.000 0.907 95 Q HN 0.445 nan 8.270 nan 0.000 0.433 96 K N -0.632 119.846 120.400 0.130 0.000 2.148 96 K HA -0.028 4.292 4.320 0.000 0.000 0.204 96 K C 1.937 178.660 176.600 0.205 0.000 1.050 96 K CA 1.131 57.504 56.287 0.144 0.000 0.942 96 K CB -0.571 32.005 32.500 0.126 0.000 0.724 96 K HN 0.414 nan 8.250 nan 0.000 0.446 97 G N 1.530 110.476 108.800 0.244 0.000 2.404 97 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 97 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 97 G C 1.690 176.880 174.900 0.483 0.000 1.174 97 G CA 0.299 45.617 45.100 0.363 0.000 0.780 97 G HN 0.133 nan 8.290 nan 0.000 0.537 98 L N 0.672 122.141 121.223 0.409 0.000 2.013 98 L HA -0.130 4.211 4.340 0.000 0.000 0.212 98 L C 2.543 179.649 176.870 0.392 0.000 1.073 98 L CA 1.442 56.565 54.840 0.472 0.000 0.753 98 L CB -0.482 41.723 42.059 0.244 0.000 0.890 98 L HN 0.102 nan 8.230 nan 0.000 0.432 99 D N -0.314 120.224 120.400 0.230 0.000 2.117 99 D HA -0.216 4.425 4.640 0.000 0.000 0.197 99 D C 1.896 178.195 176.300 -0.002 0.000 0.987 99 D CA 1.174 55.242 54.000 0.113 0.000 0.829 99 D CB -0.286 40.562 40.800 0.080 0.000 0.961 99 D HN 0.216 nan 8.370 nan 0.000 0.460 100 F N 0.634 120.483 119.950 -0.168 0.000 2.095 100 F HA -0.266 4.261 4.527 0.001 0.000 0.298 100 F C 1.978 177.437 175.800 -0.568 0.000 1.104 100 F CA 1.424 59.134 58.000 -0.483 0.000 1.232 100 F CB -0.540 38.140 39.000 -0.533 0.000 0.987 100 F HN -0.054 nan 8.300 nan 0.000 0.475 101 Y N 0.171 120.340 120.300 -0.218 0.000 2.337 101 Y HA -0.085 4.465 4.550 0.000 0.000 0.293 101 Y C 2.427 178.062 175.900 -0.441 0.000 1.123 101 Y CA 1.089 58.937 58.100 -0.420 0.000 1.201 101 Y CB -1.121 37.191 38.460 -0.247 0.000 1.011 101 Y HN 0.075 nan 8.280 nan 0.000 0.545 102 N N 0.409 119.087 118.700 -0.037 0.000 2.104 102 N HA -0.161 4.579 4.740 0.000 0.000 0.190 102 N C 1.833 177.238 175.510 -0.175 0.000 1.024 102 N CA 1.235 54.289 53.050 0.007 0.000 0.853 102 N CB -0.239 38.353 38.487 0.176 0.000 1.008 102 N HN 0.383 nan 8.380 nan 0.000 0.424 103 R N 0.357 120.634 120.500 -0.372 0.000 2.092 103 R HA 0.046 4.387 4.340 0.000 0.000 0.231 103 R C 2.303 178.242 176.300 -0.602 0.000 1.119 103 R CA 0.717 56.512 56.100 -0.507 0.000 0.970 103 R CB -0.249 29.573 30.300 -0.795 0.000 0.864 103 R HN 0.249 nan 8.270 nan 0.000 0.440 104 I N 0.623 120.718 120.570 -0.792 0.000 2.179 104 I HA -0.292 3.878 4.170 0.000 0.000 0.242 104 I C 2.262 178.205 176.117 -0.290 0.000 1.088 104 I CA 1.415 62.362 61.300 -0.589 0.000 1.357 104 I CB -0.186 37.369 38.000 -0.742 0.000 1.051 104 I HN 0.115 nan 8.210 nan 0.000 0.409 105 I N 0.489 120.920 120.570 -0.232 0.000 2.226 105 I HA -0.305 3.865 4.170 0.000 0.000 0.245 105 I C 2.054 178.156 176.117 -0.026 0.000 1.100 105 I CA 1.371 62.628 61.300 -0.072 0.000 1.374 105 I CB -0.433 37.533 38.000 -0.056 0.000 1.057 105 I HN 0.224 nan 8.210 nan 0.000 0.413 106 D N 0.324 120.697 120.400 -0.044 0.000 2.117 106 D HA -0.143 4.497 4.640 0.000 0.000 0.197 106 D C 2.232 178.541 176.300 0.015 0.000 0.987 106 D CA 1.539 55.539 54.000 0.001 0.000 0.829 106 D CB -0.324 40.475 40.800 -0.002 0.000 0.961 106 D HN 0.263 nan 8.370 nan 0.000 0.460 107 T N 0.973 115.531 114.554 0.006 0.000 2.777 107 T HA -0.051 4.299 4.350 0.000 0.000 0.266 107 T C 2.239 176.966 174.700 0.045 0.000 1.040 107 T CA 0.482 62.617 62.100 0.058 0.000 1.141 107 T CB -0.228 68.739 68.868 0.165 0.000 0.868 107 T HN 0.112 nan 8.240 nan 0.000 0.444 108 L N 0.537 121.781 121.223 0.036 0.000 2.012 108 L HA -0.073 4.268 4.340 0.000 0.000 0.210 108 L C 2.519 179.429 176.870 0.068 0.000 1.073 108 L CA 1.236 56.114 54.840 0.063 0.000 0.748 108 L CB -0.649 41.476 42.059 0.110 0.000 0.891 108 L HN 0.257 nan 8.230 nan 0.000 0.431 109 L N -0.632 120.628 121.223 0.062 0.000 2.046 109 L HA -0.202 4.138 4.340 0.000 0.000 0.208 109 L C 2.492 179.393 176.870 0.050 0.000 1.077 109 L CA 1.317 56.194 54.840 0.061 0.000 0.747 109 L CB -0.667 41.428 42.059 0.059 0.000 0.896 109 L HN 0.325 nan 8.230 nan 0.000 0.432 110 E N 0.526 120.752 120.200 0.043 0.000 2.160 110 E HA -0.229 4.122 4.350 0.000 0.000 0.195 110 E C 1.608 178.227 176.600 0.033 0.000 0.991 110 E CA 1.187 57.609 56.400 0.037 0.000 0.810 110 E CB 0.012 29.733 29.700 0.035 0.000 0.742 110 E HN 0.444 nan 8.360 nan 0.000 0.466 111 K N -0.695 119.726 120.400 0.035 0.000 2.387 111 K HA 0.120 4.440 4.320 0.000 0.000 0.198 111 K C 0.702 177.323 176.600 0.036 0.000 1.022 111 K CA 0.377 56.681 56.287 0.028 0.000 1.128 111 K CB 0.973 33.484 32.500 0.018 0.000 0.853 111 K HN 0.193 nan 8.250 nan 0.000 0.523 112 G N 2.044 110.872 108.800 0.046 0.000 2.179 112 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 112 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 112 G C 0.023 174.965 174.900 0.070 0.000 1.010 112 G CA 0.012 45.144 45.100 0.054 0.000 0.736 112 G HN 0.283 nan 8.290 nan 0.000 0.513 113 I N 1.306 121.926 120.570 0.083 0.000 2.331 113 I HA 0.276 4.446 4.170 0.000 0.000 0.292 113 I C 0.672 176.884 176.117 0.159 0.000 0.998 113 I CA -0.522 60.848 61.300 0.118 0.000 1.267 113 I CB 1.529 39.600 38.000 0.119 0.000 1.386 113 I HN -0.017 nan 8.210 nan 0.000 0.476 114 T N 8.291 122.959 114.554 0.190 0.000 2.779 114 T HA 0.217 4.567 4.350 0.000 0.000 0.296 114 T C -2.326 172.567 174.700 0.322 0.000 0.938 114 T CA -0.940 61.296 62.100 0.226 0.000 1.119 114 T CB 0.386 69.411 68.868 0.262 0.000 0.891 114 T HN 0.360 nan 8.240 nan 0.000 0.526 115 P HA 0.395 nan 4.420 nan 0.000 0.285 115 P C -1.072 176.286 177.300 0.096 0.000 1.259 115 P CA -0.617 62.641 63.100 0.264 0.000 0.794 115 P CB 0.552 32.391 31.700 0.232 0.000 0.940 116 F N 2.014 121.849 119.950 -0.192 0.000 2.403 116 F HA 0.239 4.766 4.527 0.000 0.000 0.355 116 F C 0.133 175.538 175.800 -0.659 0.000 1.119 116 F CA -0.822 56.938 58.000 -0.400 0.000 1.007 116 F CB 1.542 40.295 39.000 -0.411 0.000 1.194 116 F HN -0.015 nan 8.300 nan 0.000 0.443 117 V N 3.394 122.857 119.914 -0.752 0.000 2.383 117 V HA 0.278 4.398 4.120 0.000 0.000 0.275 117 V C 0.110 175.939 176.094 -0.441 0.000 1.036 117 V CA -0.585 61.157 62.300 -0.931 0.000 0.889 117 V CB 1.333 32.419 31.823 -1.228 0.000 0.985 117 V HN 0.698 nan 8.190 nan 0.000 0.459 118 T N 6.788 121.133 114.554 -0.348 0.000 2.729 118 T HA 0.365 4.715 4.350 0.000 0.000 0.296 118 T C 1.428 176.148 174.700 0.032 0.000 0.928 118 T CA -0.130 61.925 62.100 -0.073 0.000 1.045 118 T CB 0.815 69.690 68.868 0.011 0.000 0.902 118 T HN 0.421 nan 8.240 nan 0.000 0.500 119 I N 1.659 122.336 120.570 0.178 0.000 2.252 119 I HA -0.074 4.096 4.170 0.000 0.000 0.245 119 I C 0.416 176.851 176.117 0.529 0.000 1.102 119 I CA 1.255 62.696 61.300 0.235 0.000 1.385 119 I CB 0.080 38.160 38.000 0.133 0.000 1.064 119 I HN 0.556 nan 8.210 nan 0.000 0.414 120 Y N -0.054 120.517 120.300 0.452 0.000 2.327 120 Y HA 0.339 4.889 4.550 -0.000 0.000 0.325 120 Y C -0.383 175.770 175.900 0.422 0.000 0.999 120 Y CA -1.023 57.431 58.100 0.590 0.000 1.195 120 Y CB 0.636 39.547 38.460 0.751 0.000 1.132 120 Y HN 0.026 nan 8.280 nan 0.000 0.455 121 H N 6.090 125.053 119.070 -0.178 0.000 2.591 121 H HA 0.227 4.783 4.556 0.000 0.000 0.241 121 H C -0.836 174.252 175.328 -0.400 0.000 1.292 121 H CA -0.082 55.750 56.048 -0.361 0.000 1.022 121 H CB 0.083 29.697 29.762 -0.247 0.000 1.875 121 H HN 0.819 nan 8.280 nan 0.000 0.570 122 W N -0.229 120.536 121.300 -0.891 0.000 0.993 122 W HA -0.194 4.466 4.660 0.001 0.000 0.236 122 W C -0.474 176.060 176.519 0.025 0.000 0.980 122 W CA 0.511 57.574 57.345 -0.470 0.000 0.372 122 W CB -1.996 27.263 29.460 -0.334 0.000 1.986 122 W HN 0.540 nan 8.180 nan 0.000 1.080 123 D N 1.433 121.990 120.400 0.262 0.000 2.767 123 D HA 0.406 5.046 4.640 0.000 0.000 0.241 123 D C 0.317 176.891 176.300 0.456 0.000 1.187 123 D CA -0.359 53.905 54.000 0.441 0.000 0.999 123 D CB -0.325 40.730 40.800 0.426 0.000 1.042 123 D HN 0.064 nan 8.370 nan 0.000 0.510 124 L N 1.251 122.808 121.223 0.556 0.000 2.525 124 L HA 0.185 4.525 4.340 0.000 0.000 0.278 124 L C -2.320 174.537 176.870 -0.022 0.000 1.218 124 L CA -1.090 53.935 54.840 0.309 0.000 0.878 124 L CB 0.150 42.362 42.059 0.254 0.000 1.127 124 L HN 0.019 nan 8.230 nan 0.000 0.492 125 P HA -0.062 nan 4.420 nan 0.000 0.264 125 P C 0.133 177.317 177.300 -0.192 0.000 1.193 125 P CA 0.267 63.182 63.100 -0.308 0.000 0.763 125 P CB 0.234 31.565 31.700 -0.616 0.000 0.810 126 F N 5.010 124.863 119.950 -0.162 0.000 2.161 126 F HA -0.242 4.285 4.527 -0.001 0.000 0.300 126 F C 2.121 177.815 175.800 -0.177 0.000 1.089 126 F CA 1.989 59.913 58.000 -0.126 0.000 1.282 126 F CB -0.697 38.269 39.000 -0.055 0.000 1.010 126 F HN 0.367 nan 8.300 nan 0.000 0.485 127 A N 0.589 123.298 122.820 -0.184 0.000 1.958 127 A HA -0.224 4.096 4.320 0.000 0.000 0.221 127 A C 2.284 179.580 177.584 -0.480 0.000 1.178 127 A CA 2.182 54.033 52.037 -0.310 0.000 0.642 127 A CB -1.216 17.640 19.000 -0.239 0.000 0.816 127 A HN 0.522 nan 8.150 nan 0.000 0.453 128 L N -1.660 119.225 121.223 -0.563 0.000 2.179 128 L HA -0.129 4.211 4.340 0.000 0.000 0.208 128 L C 2.718 179.324 176.870 -0.441 0.000 1.096 128 L CA 1.262 55.694 54.840 -0.679 0.000 0.779 128 L CB -0.458 41.127 42.059 -0.790 0.000 0.922 128 L HN 0.422 nan 8.230 nan 0.000 0.443 129 Q N 0.946 120.489 119.800 -0.429 0.000 2.170 129 Q HA -0.161 4.180 4.340 0.000 0.000 0.203 129 Q C 2.136 177.914 176.000 -0.369 0.000 0.976 129 Q CA 1.598 57.192 55.803 -0.349 0.000 0.858 129 Q CB -0.308 28.220 28.738 -0.350 0.000 0.907 129 Q HN 0.469 nan 8.270 nan 0.000 0.433 130 L N -0.304 120.605 121.223 -0.523 0.000 2.191 130 L HA -0.143 4.197 4.340 0.000 0.000 0.212 130 L C 1.574 178.316 176.870 -0.213 0.000 1.103 130 L CA 1.226 55.832 54.840 -0.391 0.000 0.769 130 L CB -0.159 41.657 42.059 -0.405 0.000 0.908 130 L HN 0.091 nan 8.230 nan 0.000 0.438 131 K N -0.480 119.801 120.400 -0.198 0.000 2.446 131 K HA 0.206 4.526 4.320 0.000 0.000 0.203 131 K C 1.044 177.692 176.600 0.080 0.000 1.027 131 K CA 0.494 56.750 56.287 -0.051 0.000 1.166 131 K CB 0.591 33.040 32.500 -0.084 0.000 0.869 131 K HN 0.308 nan 8.250 nan 0.000 0.504 132 G N 0.183 108.987 108.800 0.008 0.000 2.194 132 G HA2 -0.275 3.685 3.960 0.000 0.000 0.236 132 G HA3 -0.275 3.685 3.960 0.000 0.000 0.236 132 G C 0.704 175.641 174.900 0.061 0.000 0.987 132 G CA -0.078 45.048 45.100 0.044 0.000 0.635 132 G HN 0.602 nan 8.290 nan 0.000 0.520 133 G N -0.243 108.595 108.800 0.063 0.000 2.634 133 G HA2 -0.362 3.599 3.960 0.000 0.000 0.309 133 G HA3 -0.362 3.599 3.960 0.000 0.000 0.309 133 G C 0.940 175.770 174.900 -0.118 0.000 1.265 133 G CA 1.221 46.292 45.100 -0.047 0.000 0.998 133 G HN 1.110 nan 8.290 nan 0.000 0.551 134 W N 1.357 122.686 121.300 0.048 0.000 2.611 134 W HA 0.325 4.985 4.660 -0.000 0.000 0.251 134 W C 2.864 179.294 176.519 -0.147 0.000 1.265 134 W CA 1.049 58.340 57.345 -0.089 0.000 1.295 134 W CB -0.207 29.153 29.460 -0.166 0.000 1.129 134 W HN 0.710 nan 8.180 nan 0.000 0.630 135 A N -0.122 122.729 122.820 0.053 0.000 2.119 135 A HA -0.081 4.239 4.320 0.000 0.000 0.216 135 A C 1.063 178.649 177.584 0.003 0.000 1.152 135 A CA 0.626 52.671 52.037 0.012 0.000 0.708 135 A CB -0.404 18.615 19.000 0.031 0.000 0.805 135 A HN 0.100 nan 8.150 nan 0.000 0.460 136 N N 0.109 118.785 118.700 -0.040 0.000 2.422 136 N HA 0.195 4.935 4.740 0.000 0.000 0.266 136 N C 0.745 176.120 175.510 -0.224 0.000 1.007 136 N CA -0.326 52.658 53.050 -0.108 0.000 0.941 136 N CB 0.697 39.133 38.487 -0.086 0.000 1.115 136 N HN 0.253 nan 8.380 nan 0.000 0.492 137 R N 2.195 122.608 120.500 -0.144 0.000 2.170 137 R HA -0.146 4.194 4.340 0.000 0.000 0.242 137 R C 0.821 176.932 176.300 -0.316 0.000 1.145 137 R CA 1.465 57.477 56.100 -0.146 0.000 0.984 137 R CB 0.123 30.388 30.300 -0.059 0.000 0.869 137 R HN 0.698 nan 8.270 nan 0.000 0.455 138 E N 0.476 120.384 120.200 -0.486 0.000 2.401 138 E HA -0.183 4.167 4.350 0.000 0.000 0.199 138 E C 1.754 177.483 176.600 -1.450 0.000 1.023 138 E CA 0.522 56.449 56.400 -0.787 0.000 0.859 138 E CB -0.173 29.151 29.700 -0.627 0.000 0.780 138 E HN 0.384 nan 8.360 nan 0.000 0.523 139 I N 0.739 120.515 120.570 -1.324 0.000 2.567 139 I HA -0.260 3.911 4.170 0.000 0.000 0.257 139 I C 2.180 178.097 176.117 -0.333 0.000 1.184 139 I CA 0.649 61.375 61.300 -0.957 0.000 1.451 139 I CB 0.040 37.664 38.000 -0.626 0.000 1.089 139 I HN 0.057 nan 8.210 nan 0.000 0.441 140 A N 0.219 122.888 122.820 -0.252 0.000 1.933 140 A HA -0.230 4.091 4.320 0.000 0.000 0.218 140 A C 1.962 179.552 177.584 0.010 0.000 1.175 140 A CA 2.065 54.084 52.037 -0.029 0.000 0.628 140 A CB -0.581 18.395 19.000 -0.039 0.000 0.814 140 A HN 0.471 nan 8.150 nan 0.000 0.444 141 D N -0.962 119.367 120.400 -0.118 0.000 2.123 141 D HA -0.138 4.503 4.640 0.000 0.000 0.200 141 D C 1.816 178.224 176.300 0.180 0.000 0.976 141 D CA 0.968 54.967 54.000 -0.001 0.000 0.831 141 D CB -0.350 40.428 40.800 -0.036 0.000 0.974 141 D HN 0.679 nan 8.370 nan 0.000 0.469 142 W N 0.864 122.251 121.300 0.145 0.000 2.358 142 W HA -0.100 4.560 4.660 -0.000 0.000 0.303 142 W C 2.246 178.947 176.519 0.303 0.000 1.208 142 W CA -0.103 57.385 57.345 0.238 0.000 1.274 142 W CB -1.624 27.989 29.460 0.255 0.000 1.138 142 W HN -0.047 nan 8.180 nan 0.000 0.515 143 F N 1.296 121.440 119.950 0.323 0.000 2.234 143 F HA -0.010 4.517 4.527 0.000 0.000 0.299 143 F C 2.314 178.088 175.800 -0.043 0.000 1.087 143 F CA 1.773 59.808 58.000 0.059 0.000 1.340 143 F CB -0.626 38.450 39.000 0.125 0.000 1.031 143 F HN -0.156 nan 8.300 nan 0.000 0.500 144 A N -0.237 122.618 122.820 0.058 0.000 1.930 144 A HA -0.206 4.114 4.320 0.000 0.000 0.217 144 A C 2.229 179.722 177.584 -0.152 0.000 1.175 144 A CA 1.688 53.681 52.037 -0.074 0.000 0.627 144 A CB -0.890 18.124 19.000 0.023 0.000 0.815 144 A HN 0.537 nan 8.150 nan 0.000 0.443 145 E N -1.411 118.768 120.200 -0.035 0.000 2.028 145 E HA -0.242 4.108 4.350 0.000 0.000 0.191 145 E C 1.913 178.436 176.600 -0.128 0.000 0.988 145 E CA 1.479 57.864 56.400 -0.026 0.000 0.799 145 E CB -0.399 29.367 29.700 0.111 0.000 0.755 145 E HN 0.647 nan 8.360 nan 0.000 0.447 146 Y N 1.785 121.878 120.300 -0.344 0.000 2.128 146 Y HA -0.256 4.294 4.550 0.001 0.000 0.284 146 Y C 2.518 177.991 175.900 -0.713 0.000 1.154 146 Y CA 2.102 59.852 58.100 -0.584 0.000 1.149 146 Y CB -0.929 36.794 38.460 -1.228 0.000 0.976 146 Y HN 0.190 nan 8.280 nan 0.000 0.505 147 S N 0.667 115.701 115.700 -1.109 0.000 2.368 147 S HA -0.248 4.222 4.470 0.000 0.000 0.225 147 S C 2.292 176.043 174.600 -1.415 0.000 1.030 147 S CA 1.248 58.559 58.200 -1.482 0.000 0.999 147 S CB -0.779 61.625 63.200 -1.326 0.000 0.844 147 S HN 0.609 nan 8.310 nan 0.000 0.459 148 R N 1.099 121.157 120.500 -0.738 0.000 2.081 148 R HA -0.061 4.279 4.340 0.000 0.000 0.235 148 R C 2.114 178.190 176.300 -0.374 0.000 1.131 148 R CA 1.688 57.548 56.100 -0.400 0.000 0.960 148 R CB -0.782 29.410 30.300 -0.180 0.000 0.856 148 R HN 0.419 nan 8.270 nan 0.000 0.436 149 V N 1.910 121.605 119.914 -0.365 0.000 2.287 149 V HA -0.283 3.837 4.120 0.000 0.000 0.248 149 V C 2.530 178.395 176.094 -0.382 0.000 1.053 149 V CA 1.868 64.000 62.300 -0.281 0.000 1.027 149 V CB -0.453 31.271 31.823 -0.165 0.000 0.646 149 V HN 0.340 nan 8.190 nan 0.000 0.447 150 L N -1.365 119.542 121.223 -0.527 0.000 2.046 150 L HA -0.161 4.180 4.340 0.000 0.000 0.208 150 L C 2.537 179.292 176.870 -0.193 0.000 1.077 150 L CA 1.578 56.205 54.840 -0.354 0.000 0.747 150 L CB -0.745 41.118 42.059 -0.327 0.000 0.896 150 L HN 0.258 nan 8.230 nan 0.000 0.432 151 F N 0.698 120.424 119.950 -0.374 0.000 2.102 151 F HA -0.172 4.356 4.527 0.001 0.000 0.298 151 F C 2.613 178.287 175.800 -0.209 0.000 1.105 151 F CA 0.943 58.705 58.000 -0.397 0.000 1.239 151 F CB -0.984 37.733 39.000 -0.471 0.000 0.991 151 F HN 0.137 nan 8.300 nan 0.000 0.474 152 E N -0.168 120.004 120.200 -0.047 0.000 2.106 152 E HA -0.160 4.190 4.350 0.000 0.000 0.192 152 E C 1.880 178.426 176.600 -0.089 0.000 0.984 152 E CA 0.997 57.358 56.400 -0.065 0.000 0.806 152 E CB -0.263 29.385 29.700 -0.086 0.000 0.750 152 E HN 0.466 nan 8.360 nan 0.000 0.458 153 N N -0.273 118.290 118.700 -0.227 0.000 2.290 153 N HA -0.034 4.707 4.740 0.000 0.000 0.179 153 N C 1.097 176.514 175.510 -0.154 0.000 1.016 153 N CA 0.914 53.754 53.050 -0.349 0.000 0.871 153 N CB 0.171 38.199 38.487 -0.766 0.000 0.987 153 N HN 0.117 nan 8.380 nan 0.000 0.431 154 F N -0.384 119.701 119.950 0.224 0.000 2.727 154 F HA 0.362 4.889 4.527 0.000 0.000 0.302 154 F C 2.226 178.254 175.800 0.380 0.000 1.107 154 F CA -0.508 57.669 58.000 0.295 0.000 1.277 154 F CB -0.614 38.620 39.000 0.389 0.000 1.079 154 F HN -0.104 nan 8.300 nan 0.000 0.594 155 G N 0.521 109.642 108.800 0.534 0.000 2.679 155 G HA2 -0.177 3.783 3.960 0.000 0.000 0.212 155 G HA3 -0.177 3.783 3.960 0.000 0.000 0.212 155 G C 1.319 176.364 174.900 0.242 0.000 1.137 155 G CA 0.933 46.305 45.100 0.453 0.000 0.787 155 G HN 0.400 nan 8.290 nan 0.000 0.534 156 D N 0.477 120.991 120.400 0.190 0.000 2.219 156 D HA -0.061 4.580 4.640 0.000 0.000 0.205 156 D C 2.151 178.534 176.300 0.138 0.000 0.970 156 D CA 0.598 54.671 54.000 0.122 0.000 0.851 156 D CB -0.118 40.739 40.800 0.095 0.000 0.943 156 D HN 0.353 nan 8.370 nan 0.000 0.488 157 R N -0.245 120.369 120.500 0.190 0.000 2.243 157 R HA 0.240 4.581 4.340 0.000 0.000 0.193 157 R C 0.258 176.642 176.300 0.139 0.000 0.933 157 R CA -0.049 56.140 56.100 0.149 0.000 1.105 157 R CB 0.976 31.361 30.300 0.141 0.000 1.169 157 R HN -0.056 nan 8.270 nan 0.000 0.599 158 V N 2.840 122.868 119.914 0.190 0.000 2.432 158 V HA 0.118 4.238 4.120 0.000 0.000 0.271 158 V C 0.506 176.741 176.094 0.234 0.000 1.046 158 V CA 0.205 62.532 62.300 0.045 0.000 0.945 158 V CB 1.503 33.170 31.823 -0.259 0.000 0.992 158 V HN 0.151 nan 8.190 nan 0.000 0.471 159 K N 2.659 123.099 120.400 0.067 0.000 2.402 159 K HA 0.312 4.632 4.320 0.000 0.000 0.204 159 K C -0.044 176.633 176.600 0.128 0.000 1.056 159 K CA 0.049 56.456 56.287 0.199 0.000 1.069 159 K CB 0.452 33.012 32.500 0.099 0.000 0.888 159 K HN 0.550 nan 8.250 nan 0.000 0.546 160 N N 0.177 118.713 118.700 -0.274 0.000 2.461 160 N HA 0.223 4.963 4.740 0.000 0.000 0.284 160 N C -1.310 173.833 175.510 -0.612 0.000 1.049 160 N CA -0.330 52.391 53.050 -0.548 0.000 0.889 160 N CB 1.254 38.792 38.487 -1.581 0.000 1.365 160 N HN -0.103 nan 8.380 nan 0.000 0.499 161 W N 1.927 123.099 121.300 -0.212 0.000 2.936 161 W HA 0.614 5.274 4.660 0.000 0.000 0.338 161 W C -0.269 176.196 176.519 -0.090 0.000 1.121 161 W CA -0.501 56.749 57.345 -0.158 0.000 1.209 161 W CB 1.481 30.807 29.460 -0.223 0.000 1.420 161 W HN 0.196 nan 8.180 nan 0.000 0.516 162 I N 2.122 122.799 120.570 0.178 0.000 2.466 162 I HA 0.183 4.354 4.170 0.000 0.000 0.289 162 I C 1.176 177.375 176.117 0.137 0.000 1.026 162 I CA -0.452 60.897 61.300 0.082 0.000 1.078 162 I CB 2.298 40.332 38.000 0.057 0.000 1.249 162 I HN 0.639 nan 8.210 nan 0.000 0.429 163 T N 4.363 118.995 114.554 0.130 0.000 2.698 163 T HA 0.152 4.503 4.350 0.000 0.000 0.260 163 T C 0.563 175.476 174.700 0.356 0.000 1.044 163 T CA 0.776 63.068 62.100 0.319 0.000 1.149 163 T CB -0.015 69.100 68.868 0.411 0.000 0.864 163 T HN 0.337 nan 8.240 nan 0.000 0.419 164 L N 1.513 122.810 121.223 0.124 0.000 2.386 164 L HA 0.535 4.876 4.340 0.000 0.000 0.271 164 L C -0.847 175.979 176.870 -0.074 0.000 0.993 164 L CA -1.088 53.793 54.840 0.068 0.000 0.819 164 L CB 1.876 43.852 42.059 -0.137 0.000 1.294 164 L HN 0.087 nan 8.230 nan 0.000 0.414 165 N N 2.535 121.216 118.700 -0.031 0.000 2.406 165 N HA 0.131 4.871 4.740 0.000 0.000 0.251 165 N C -0.665 174.841 175.510 -0.007 0.000 1.069 165 N CA 0.010 52.941 53.050 -0.200 0.000 0.947 165 N CB 0.365 38.425 38.487 -0.711 0.000 1.111 165 N HN 0.578 nan 8.380 nan 0.000 0.497 166 E N 2.024 122.174 120.200 -0.083 0.000 2.291 166 E HA -0.164 4.187 4.350 0.000 0.000 0.181 166 E C -1.799 174.785 176.600 -0.026 0.000 1.480 166 E CA 0.079 56.503 56.400 0.041 0.000 0.674 166 E CB -0.568 29.263 29.700 0.217 0.000 1.108 166 E HN 0.669 nan 8.360 nan 0.000 0.357 167 P HA -0.211 nan 4.420 nan 0.000 0.219 167 P C 1.317 178.543 177.300 -0.123 0.000 1.146 167 P CA 1.188 64.058 63.100 -0.382 0.000 0.808 167 P CB -0.083 31.140 31.700 -0.794 0.000 0.779 168 W N 1.090 122.355 121.300 -0.058 0.000 2.338 168 W HA -0.194 4.467 4.660 0.001 0.000 0.304 168 W C 2.051 178.469 176.519 -0.169 0.000 1.212 168 W CA 1.466 58.819 57.345 0.015 0.000 1.264 168 W CB -0.833 28.634 29.460 0.011 0.000 1.142 168 W HN -0.299 nan 8.180 nan 0.000 0.512 169 V N -0.039 119.934 119.914 0.098 0.000 2.307 169 V HA -0.309 3.811 4.120 0.000 0.000 0.245 169 V C 2.121 177.894 176.094 -0.534 0.000 1.045 169 V CA 1.797 63.980 62.300 -0.195 0.000 1.024 169 V CB -1.284 30.460 31.823 -0.131 0.000 0.651 169 V HN 0.119 nan 8.190 nan 0.000 0.449 170 V N 0.410 119.988 119.914 -0.560 0.000 2.282 170 V HA -0.312 3.809 4.120 0.000 0.000 0.249 170 V C 2.658 178.558 176.094 -0.324 0.000 1.057 170 V CA 2.351 64.320 62.300 -0.551 0.000 1.032 170 V CB -1.141 30.382 31.823 -0.499 0.000 0.645 170 V HN 0.571 nan 8.190 nan 0.000 0.447 171 A N -0.255 122.340 122.820 -0.375 0.000 1.840 171 A HA -0.071 4.249 4.320 0.000 0.000 0.214 171 A C 2.079 179.432 177.584 -0.386 0.000 1.198 171 A CA 1.644 53.473 52.037 -0.347 0.000 0.608 171 A CB -0.400 18.351 19.000 -0.416 0.000 0.839 171 A HN 0.385 nan 8.150 nan 0.000 0.443 172 I N -0.276 119.868 120.570 -0.710 0.000 2.339 172 I HA -0.066 4.104 4.170 0.000 0.000 0.245 172 I C 2.460 178.248 176.117 -0.549 0.000 1.096 172 I CA 0.874 61.676 61.300 -0.830 0.000 1.408 172 I CB -1.281 35.793 38.000 -1.543 0.000 1.092 172 I HN 0.106 nan 8.210 nan 0.000 0.423 173 V N 1.194 120.784 119.914 -0.540 0.000 2.453 173 V HA -0.067 4.054 4.120 0.000 0.000 0.247 173 V C 2.585 178.478 176.094 -0.335 0.000 1.048 173 V CA 1.780 63.873 62.300 -0.346 0.000 1.049 173 V CB -1.344 30.136 31.823 -0.572 0.000 0.672 173 V HN 0.482 nan 8.190 nan 0.000 0.457 174 G N -1.056 107.521 108.800 -0.371 0.000 2.421 174 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 174 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 174 G C 1.197 175.797 174.900 -0.501 0.000 1.143 174 G CA 0.815 45.652 45.100 -0.440 0.000 0.784 174 G HN 0.664 nan 8.290 nan 0.000 0.541 175 H N -2.163 116.750 119.070 -0.262 0.000 3.241 175 H HA 0.331 4.887 4.556 0.000 0.000 0.260 175 H C 1.519 176.713 175.328 -0.224 0.000 1.084 175 H CA -0.211 55.717 56.048 -0.201 0.000 1.203 175 H CB 0.804 30.461 29.762 -0.176 0.000 1.524 175 H HN 0.253 nan 8.280 nan 0.000 0.521 176 L N -1.078 120.015 121.223 -0.216 0.000 2.435 176 L HA 0.158 4.498 4.340 0.000 0.000 0.195 176 L C 1.032 177.692 176.870 -0.350 0.000 1.072 176 L CA 1.308 55.947 54.840 -0.336 0.000 0.833 176 L CB -0.494 41.257 42.059 -0.513 0.000 1.081 176 L HN 0.021 nan 8.230 nan 0.000 0.485 177 Y N 1.113 121.330 120.300 -0.138 0.000 2.457 177 Y HA 0.320 4.869 4.550 -0.000 0.000 0.292 177 Y C 1.968 177.822 175.900 -0.076 0.000 1.125 177 Y CA 0.669 58.712 58.100 -0.096 0.000 1.254 177 Y CB -0.663 37.726 38.460 -0.119 0.000 1.012 177 Y HN 0.361 nan 8.280 nan 0.000 0.555 178 G N -0.323 108.481 108.800 0.006 0.000 2.168 178 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 178 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 178 G C 0.982 175.931 174.900 0.082 0.000 0.997 178 G CA 0.619 45.718 45.100 -0.001 0.000 0.708 178 G HN 0.306 nan 8.290 nan 0.000 0.520 179 V N -0.698 119.247 119.914 0.051 0.000 2.878 179 V HA 0.145 4.266 4.120 0.000 0.000 0.250 179 V C 1.324 177.579 176.094 0.268 0.000 1.075 179 V CA 1.564 63.956 62.300 0.152 0.000 1.096 179 V CB -0.210 31.620 31.823 0.011 0.000 0.724 179 V HN 0.664 nan 8.190 nan 0.000 0.467 180 H N -1.360 117.573 119.070 -0.229 0.000 2.710 180 H HA 0.665 5.221 4.556 0.000 0.000 0.361 180 H C 0.257 174.714 175.328 -1.452 0.000 1.175 180 H CA -0.658 55.029 56.048 -0.601 0.000 1.206 180 H CB 1.543 31.122 29.762 -0.305 0.000 1.750 180 H HN 0.324 nan 8.280 nan 0.000 0.553 181 A N 2.145 123.718 122.820 -2.079 0.000 2.531 181 A HA 0.035 4.355 4.320 0.000 0.000 0.236 181 A C -1.666 175.422 177.584 -0.826 0.000 1.062 181 A CA -0.828 50.197 52.037 -1.688 0.000 0.760 181 A CB -0.154 17.868 19.000 -1.631 0.000 0.995 181 A HN 0.604 nan 8.150 nan 0.000 0.501 182 P HA 0.155 nan 4.420 nan 0.000 0.257 182 P C 0.678 177.812 177.300 -0.277 0.000 1.325 182 P CA 0.910 63.761 63.100 -0.415 0.000 0.850 182 P CB 0.136 31.697 31.700 -0.232 0.000 1.324 183 G N 0.182 108.752 108.800 -0.383 0.000 2.165 183 G HA2 -0.259 3.702 3.960 0.000 0.000 0.226 183 G HA3 -0.259 3.702 3.960 0.000 0.000 0.226 183 G C -0.249 174.639 174.900 -0.020 0.000 1.035 183 G CA 0.044 45.135 45.100 -0.015 0.000 0.744 183 G HN 0.421 nan 8.290 nan 0.000 0.501 184 M N -0.147 119.375 119.600 -0.130 0.000 2.528 184 M HA 0.720 5.200 4.480 0.000 0.000 0.318 184 M C 0.244 176.513 176.300 -0.051 0.000 1.195 184 M CA -0.850 54.412 55.300 -0.063 0.000 1.000 184 M CB 0.857 33.429 32.600 -0.047 0.000 1.615 184 M HN 0.124 nan 8.290 nan 0.000 0.469 185 R N 2.694 123.180 120.500 -0.024 0.000 2.547 185 R HA 0.290 4.630 4.340 0.000 0.000 0.280 185 R C -1.640 174.640 176.300 -0.034 0.000 1.630 185 R CA -0.500 55.575 56.100 -0.041 0.000 1.470 185 R CB 0.493 30.781 30.300 -0.020 0.000 1.178 185 R HN 0.553 nan 8.270 nan 0.000 0.591 186 D N 2.820 123.196 120.400 -0.040 0.000 2.613 186 D HA 0.095 4.735 4.640 0.000 0.000 0.230 186 D C 0.337 176.612 176.300 -0.041 0.000 1.365 186 D CA -0.472 53.523 54.000 -0.009 0.000 0.976 186 D CB 1.559 42.377 40.800 0.031 0.000 1.415 186 D HN 0.348 nan 8.370 nan 0.000 0.589 187 I N 3.571 124.079 120.570 -0.104 0.000 2.493 187 I HA -0.230 3.940 4.170 0.000 0.000 0.254 187 I C 1.051 177.029 176.117 -0.232 0.000 1.160 187 I CA 1.065 62.190 61.300 -0.292 0.000 1.445 187 I CB 0.160 37.778 38.000 -0.636 0.000 1.086 187 I HN 0.409 nan 8.210 nan 0.000 0.433 188 Y N -0.366 119.848 120.300 -0.144 0.000 2.220 188 Y HA -0.179 4.371 4.550 0.001 0.000 0.291 188 Y C 2.448 178.351 175.900 0.005 0.000 1.129 188 Y CA 1.434 59.535 58.100 0.001 0.000 1.161 188 Y CB -0.859 37.617 38.460 0.025 0.000 0.997 188 Y HN -0.065 nan 8.280 nan 0.000 0.522 189 V N -0.154 119.839 119.914 0.132 0.000 2.343 189 V HA -0.338 3.782 4.120 0.000 0.000 0.247 189 V C 2.513 178.561 176.094 -0.078 0.000 1.051 189 V CA 1.713 64.035 62.300 0.037 0.000 1.036 189 V CB -1.377 30.476 31.823 0.048 0.000 0.654 189 V HN 0.464 nan 8.190 nan 0.000 0.451 190 A N -0.458 122.291 122.820 -0.118 0.000 1.883 190 A HA -0.215 4.105 4.320 0.000 0.000 0.217 190 A C 2.037 179.403 177.584 -0.364 0.000 1.186 190 A CA 1.993 53.858 52.037 -0.288 0.000 0.624 190 A CB -0.759 18.022 19.000 -0.365 0.000 0.822 190 A HN 0.480 nan 8.150 nan 0.000 0.444 191 F N -0.599 119.243 119.950 -0.180 0.000 2.234 191 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 191 F C 2.472 178.212 175.800 -0.100 0.000 1.087 191 F CA 1.501 59.403 58.000 -0.163 0.000 1.340 191 F CB -0.148 38.733 39.000 -0.198 0.000 1.031 191 F HN 0.060 nan 8.300 nan 0.000 0.500 192 R N -0.021 120.527 120.500 0.081 0.000 2.115 192 R HA -0.029 4.311 4.340 0.000 0.000 0.226 192 R C 2.378 178.709 176.300 0.053 0.000 1.100 192 R CA 1.041 57.197 56.100 0.092 0.000 0.980 192 R CB -0.778 29.572 30.300 0.083 0.000 0.875 192 R HN 0.225 nan 8.270 nan 0.000 0.445 193 A N 0.133 122.898 122.820 -0.092 0.000 1.902 193 A HA -0.127 4.193 4.320 0.000 0.000 0.217 193 A C 2.243 179.775 177.584 -0.087 0.000 1.181 193 A CA 1.545 53.493 52.037 -0.149 0.000 0.623 193 A CB -0.712 17.994 19.000 -0.492 0.000 0.818 193 A HN 0.121 nan 8.150 nan 0.000 0.443 194 V N -0.513 119.343 119.914 -0.097 0.000 2.287 194 V HA -0.319 3.801 4.120 0.000 0.000 0.248 194 V C 2.502 178.721 176.094 0.208 0.000 1.053 194 V CA 2.676 64.997 62.300 0.036 0.000 1.027 194 V CB -0.937 30.828 31.823 -0.096 0.000 0.646 194 V HN 0.822 nan 8.190 nan 0.000 0.447 195 H N 0.596 119.739 119.070 0.123 0.000 2.357 195 H HA -0.088 4.468 4.556 0.000 0.000 0.301 195 H C 2.220 177.649 175.328 0.168 0.000 1.082 195 H CA 1.953 58.131 56.048 0.216 0.000 1.342 195 H CB -0.086 29.802 29.762 0.209 0.000 1.389 195 H HN 0.350 nan 8.280 nan 0.000 0.511 196 N N 0.044 118.829 118.700 0.142 0.000 2.309 196 N HA -0.095 4.645 4.740 0.000 0.000 0.182 196 N C 2.041 177.628 175.510 0.128 0.000 1.018 196 N CA 0.708 53.821 53.050 0.105 0.000 0.876 196 N CB -0.169 38.413 38.487 0.159 0.000 0.972 196 N HN 0.357 nan 8.380 nan 0.000 0.434 197 L N 0.589 121.838 121.223 0.043 0.000 2.017 197 L HA -0.131 4.209 4.340 0.000 0.000 0.208 197 L C 2.239 179.082 176.870 -0.045 0.000 1.073 197 L CA 0.925 55.657 54.840 -0.180 0.000 0.745 197 L CB -0.390 41.436 42.059 -0.388 0.000 0.894 197 L HN 0.110 nan 8.230 nan 0.000 0.432 198 L N -0.890 120.372 121.223 0.065 0.000 2.017 198 L HA -0.220 4.120 4.340 0.000 0.000 0.208 198 L C 2.842 179.752 176.870 0.067 0.000 1.073 198 L CA 1.317 56.220 54.840 0.105 0.000 0.745 198 L CB -0.412 41.716 42.059 0.115 0.000 0.894 198 L HN 0.174 nan 8.230 nan 0.000 0.432 199 R N -0.337 120.143 120.500 -0.034 0.000 2.083 199 R HA -0.183 4.157 4.340 0.000 0.000 0.237 199 R C 2.384 178.714 176.300 0.049 0.000 1.137 199 R CA 1.468 57.551 56.100 -0.029 0.000 0.951 199 R CB -0.575 29.677 30.300 -0.079 0.000 0.851 199 R HN 0.383 nan 8.270 nan 0.000 0.434 200 A N 0.512 123.381 122.820 0.081 0.000 1.873 200 A HA -0.237 4.083 4.320 0.000 0.000 0.215 200 A C 1.954 179.669 177.584 0.218 0.000 1.186 200 A CA 1.826 53.955 52.037 0.152 0.000 0.616 200 A CB -0.815 18.241 19.000 0.094 0.000 0.823 200 A HN 0.520 nan 8.150 nan 0.000 0.442 201 H N 0.273 119.344 119.070 0.002 0.000 2.289 201 H HA -0.122 4.435 4.556 0.000 0.000 0.294 201 H C 2.044 177.428 175.328 0.094 0.000 1.095 201 H CA 2.635 58.723 56.048 0.068 0.000 1.256 201 H CB -0.343 29.396 29.762 -0.037 0.000 1.359 201 H HN 0.372 nan 8.280 nan 0.000 0.487 202 A N 0.946 123.701 122.820 -0.108 0.000 1.930 202 A HA -0.114 4.206 4.320 0.000 0.000 0.217 202 A C 2.422 179.945 177.584 -0.101 0.000 1.175 202 A CA 1.292 53.226 52.037 -0.172 0.000 0.627 202 A CB -0.349 18.644 19.000 -0.012 0.000 0.815 202 A HN 0.378 nan 8.150 nan 0.000 0.443 203 R N -0.315 120.184 120.500 -0.002 0.000 2.096 203 R HA -0.072 4.269 4.340 0.000 0.000 0.235 203 R C 2.397 178.716 176.300 0.033 0.000 1.127 203 R CA 1.367 57.484 56.100 0.028 0.000 0.968 203 R CB -0.962 29.381 30.300 0.071 0.000 0.861 203 R HN 0.533 nan 8.270 nan 0.000 0.440 204 A N 0.501 123.363 122.820 0.071 0.000 1.898 204 A HA -0.090 4.231 4.320 0.000 0.000 0.216 204 A C 2.445 180.071 177.584 0.070 0.000 1.181 204 A CA 1.357 53.438 52.037 0.074 0.000 0.620 204 A CB -0.491 18.583 19.000 0.122 0.000 0.819 204 A HN 0.099 nan 8.150 nan 0.000 0.442 205 V N 0.283 120.128 119.914 -0.116 0.000 2.343 205 V HA -0.255 3.865 4.120 0.000 0.000 0.247 205 V C 2.523 178.591 176.094 -0.043 0.000 1.051 205 V CA 2.325 64.528 62.300 -0.162 0.000 1.036 205 V CB -0.630 31.007 31.823 -0.311 0.000 0.654 205 V HN 0.670 nan 8.190 nan 0.000 0.451 206 K N -0.177 120.196 120.400 -0.044 0.000 2.026 206 K HA -0.169 4.151 4.320 0.000 0.000 0.208 206 K C 2.182 178.776 176.600 -0.011 0.000 1.048 206 K CA 1.740 58.012 56.287 -0.025 0.000 0.929 206 K CB -0.279 32.206 32.500 -0.025 0.000 0.713 206 K HN 0.312 nan 8.250 nan 0.000 0.439 207 V N 0.899 120.829 119.914 0.026 0.000 2.548 207 V HA -0.169 3.951 4.120 0.000 0.000 0.249 207 V C 1.849 177.938 176.094 -0.008 0.000 1.055 207 V CA 1.413 63.733 62.300 0.033 0.000 1.065 207 V CB -0.545 31.318 31.823 0.065 0.000 0.681 207 V HN 0.399 nan 8.190 nan 0.000 0.462 208 F N 1.737 121.528 119.950 -0.264 0.000 2.091 208 F HA -0.212 4.315 4.527 0.000 0.000 0.299 208 F C 2.461 177.972 175.800 -0.481 0.000 1.103 208 F CA 2.034 59.557 58.000 -0.795 0.000 1.228 208 F CB -0.328 38.119 39.000 -0.922 0.000 0.984 208 F HN 0.116 nan 8.300 nan 0.000 0.477 209 R N 0.746 121.127 120.500 -0.199 0.000 2.159 209 R HA -0.149 4.191 4.340 0.000 0.000 0.237 209 R C 1.880 178.033 176.300 -0.245 0.000 1.131 209 R CA 1.536 57.506 56.100 -0.217 0.000 0.982 209 R CB -1.049 29.204 30.300 -0.079 0.000 0.868 209 R HN 0.508 nan 8.270 nan 0.000 0.453 210 E N -0.746 119.327 120.200 -0.211 0.000 2.442 210 E HA -0.024 4.326 4.350 0.000 0.000 0.195 210 E C 1.020 177.503 176.600 -0.196 0.000 1.030 210 E CA 1.198 57.501 56.400 -0.161 0.000 0.869 210 E CB 0.434 30.076 29.700 -0.097 0.000 0.857 210 E HN 0.448 nan 8.360 nan 0.000 0.505 211 T N -3.400 110.971 114.554 -0.305 0.000 2.969 211 T HA 0.223 4.573 4.350 0.000 0.000 0.258 211 T C 0.369 174.842 174.700 -0.379 0.000 0.962 211 T CA -0.340 61.599 62.100 -0.268 0.000 0.903 211 T CB 0.526 69.301 68.868 -0.155 0.000 1.177 211 T HN -0.158 nan 8.240 nan 0.000 0.511 212 V N 1.855 121.369 119.914 -0.667 0.000 2.487 212 V HA 0.782 4.902 4.120 0.000 0.000 0.298 212 V C 0.007 175.788 176.094 -0.521 0.000 1.028 212 V CA -1.125 60.773 62.300 -0.669 0.000 0.860 212 V CB 1.247 32.377 31.823 -1.155 0.000 0.991 212 V HN 0.587 nan 8.190 nan 0.000 0.427 213 K N 1.618 121.853 120.400 -0.275 0.000 2.201 213 K HA 0.491 4.811 4.320 0.000 0.000 0.278 213 K C 0.328 176.856 176.600 -0.120 0.000 1.027 213 K CA -0.257 55.924 56.287 -0.177 0.000 0.909 213 K CB 0.078 32.517 32.500 -0.101 0.000 1.062 213 K HN 0.861 nan 8.250 nan 0.000 0.465 214 D N 0.159 120.503 120.400 -0.093 0.000 2.800 214 D HA -0.117 4.523 4.640 0.000 0.000 0.232 214 D C 0.460 176.778 176.300 0.030 0.000 1.137 214 D CA 1.732 55.722 54.000 -0.017 0.000 0.718 214 D CB -1.248 39.555 40.800 0.004 0.000 1.084 214 D HN 0.981 nan 8.370 nan 0.000 0.432 215 G N -0.230 108.578 108.800 0.014 0.000 2.441 215 G HA2 0.639 4.599 3.960 0.000 0.000 0.334 215 G HA3 0.639 4.599 3.960 0.000 0.000 0.334 215 G C -0.240 174.915 174.900 0.426 0.000 1.161 215 G CA -0.696 44.553 45.100 0.247 0.000 0.935 215 G HN -0.014 nan 8.290 nan 0.000 0.488 216 K N 0.003 120.676 120.400 0.456 0.000 2.316 216 K HA 0.617 4.937 4.320 0.000 0.000 0.251 216 K C -1.297 175.405 176.600 0.170 0.000 0.934 216 K CA -0.650 55.847 56.287 0.350 0.000 0.802 216 K CB 3.041 35.740 32.500 0.331 0.000 1.171 216 K HN 0.413 nan 8.250 nan 0.000 0.426 217 I N 0.393 120.891 120.570 -0.120 0.000 2.730 217 I HA 0.638 4.809 4.170 0.000 0.000 0.298 217 I C -0.715 174.988 176.117 -0.691 0.000 1.089 217 I CA -0.240 60.764 61.300 -0.493 0.000 1.041 217 I CB 2.104 39.435 38.000 -1.115 0.000 1.235 217 I HN 0.794 nan 8.210 nan 0.000 0.423 218 G N 5.929 114.138 108.800 -0.984 0.000 2.815 218 G HA2 0.681 4.642 3.960 0.000 0.000 0.305 218 G HA3 0.681 4.642 3.960 0.000 0.000 0.305 218 G C -1.960 172.588 174.900 -0.586 0.000 1.277 218 G CA -0.577 43.725 45.100 -1.330 0.000 0.795 218 G HN 0.755 nan 8.290 nan 0.000 0.528 219 I N -0.953 119.296 120.570 -0.535 0.000 2.842 219 I HA 0.583 4.753 4.170 0.000 0.000 0.297 219 I C -1.607 174.076 176.117 -0.724 0.000 1.380 219 I CA -0.861 60.136 61.300 -0.506 0.000 1.018 219 I CB 2.186 39.823 38.000 -0.604 0.000 1.311 219 I HN 0.398 nan 8.210 nan 0.000 0.439 220 V N 6.733 126.203 119.914 -0.740 0.000 2.495 220 V HA 0.543 4.663 4.120 0.000 0.000 0.298 220 V C -0.929 174.713 176.094 -0.754 0.000 1.031 220 V CA -0.307 61.644 62.300 -0.582 0.000 0.871 220 V CB 1.549 33.224 31.823 -0.247 0.000 0.988 220 V HN 0.443 nan 8.190 nan 0.000 0.432 221 F N 3.764 123.738 119.950 0.041 0.000 2.508 221 F HA 0.507 5.034 4.527 0.000 0.000 0.325 221 F C 0.627 176.497 175.800 0.117 0.000 1.090 221 F CA -1.267 56.771 58.000 0.063 0.000 0.945 221 F CB 1.314 40.411 39.000 0.161 0.000 1.156 221 F HN 0.556 nan 8.300 nan 0.000 0.463 222 N N 2.333 121.201 118.700 0.279 0.000 2.503 222 N HA 0.286 5.026 4.740 0.000 0.000 0.267 222 N C -1.189 174.440 175.510 0.199 0.000 1.214 222 N CA -0.301 52.866 53.050 0.195 0.000 0.959 222 N CB 1.044 39.590 38.487 0.098 0.000 1.142 222 N HN 0.632 nan 8.380 nan 0.000 0.455 223 N N -1.009 117.814 118.700 0.205 0.000 2.367 223 N HA 0.371 5.111 4.740 0.000 0.000 0.278 223 N C -0.997 174.622 175.510 0.181 0.000 1.117 223 N CA -0.672 52.530 53.050 0.254 0.000 0.867 223 N CB 2.304 41.069 38.487 0.464 0.000 1.649 223 N HN 0.753 nan 8.380 nan 0.000 0.479 224 G N -0.085 108.745 108.800 0.050 0.000 2.511 224 G HA2 0.424 4.384 3.960 0.000 0.000 0.318 224 G HA3 0.424 4.384 3.960 0.000 0.000 0.318 224 G C -1.754 173.058 174.900 -0.148 0.000 1.210 224 G CA -0.268 44.734 45.100 -0.164 0.000 0.969 224 G HN 0.431 nan 8.290 nan 0.000 0.484 225 Y N 1.475 121.672 120.300 -0.171 0.000 2.454 225 Y HA 0.623 5.173 4.550 0.000 0.000 0.345 225 Y C -1.179 174.461 175.900 -0.433 0.000 0.970 225 Y CA -2.287 55.668 58.100 -0.241 0.000 1.204 225 Y CB 0.031 38.488 38.460 -0.005 0.000 1.122 225 Y HN 0.230 nan 8.280 nan 0.000 0.514 226 F N 4.315 124.072 119.950 -0.322 0.000 2.404 226 F HA 0.458 4.985 4.527 0.000 0.000 0.345 226 F C 0.221 175.653 175.800 -0.613 0.000 1.110 226 F CA -0.505 57.296 58.000 -0.332 0.000 1.130 226 F CB 1.081 39.979 39.000 -0.170 0.000 1.129 226 F HN 0.402 nan 8.300 nan 0.000 0.500 227 E N 4.039 124.050 120.200 -0.315 0.000 2.312 227 E HA 0.370 4.720 4.350 0.000 0.000 0.267 227 E C -2.656 173.869 176.600 -0.125 0.000 0.894 227 E CA -2.403 53.798 56.400 -0.331 0.000 0.773 227 E CB 2.361 31.814 29.700 -0.413 0.000 1.241 227 E HN 0.199 nan 8.360 nan 0.000 0.432 228 P HA 0.055 nan 4.420 nan 0.000 0.280 228 P C -0.188 177.103 177.300 -0.015 0.000 1.244 228 P CA 0.052 63.133 63.100 -0.032 0.000 0.784 228 P CB 1.337 33.026 31.700 -0.018 0.000 0.913 229 A N 2.968 125.792 122.820 0.006 0.000 2.067 229 A HA 0.044 4.364 4.320 0.000 0.000 0.219 229 A C 1.053 178.648 177.584 0.018 0.000 1.158 229 A CA 1.574 53.623 52.037 0.018 0.000 0.661 229 A CB -0.613 18.407 19.000 0.033 0.000 0.801 229 A HN 0.760 nan 8.150 nan 0.000 0.452 230 S N -2.533 113.177 115.700 0.016 0.000 2.672 230 S HA 0.376 4.846 4.470 0.000 0.000 0.271 230 S C -0.159 174.447 174.600 0.010 0.000 1.171 230 S CA -0.172 58.037 58.200 0.015 0.000 0.817 230 S CB 0.364 63.575 63.200 0.020 0.000 1.150 230 S HN 0.196 nan 8.310 nan 0.000 0.478 231 E N 0.352 120.558 120.200 0.009 0.000 2.502 231 E HA 0.078 4.428 4.350 0.000 0.000 0.194 231 E C -0.296 176.304 176.600 -0.001 0.000 1.062 231 E CA 0.107 56.511 56.400 0.006 0.000 0.867 231 E CB -0.125 29.580 29.700 0.008 0.000 0.888 231 E HN 0.416 nan 8.360 nan 0.000 0.510 232 K N 1.525 121.923 120.400 -0.003 0.000 2.511 232 K HA -0.096 4.224 4.320 0.000 0.000 0.280 232 K C 0.893 177.474 176.600 -0.031 0.000 1.008 232 K CA -0.048 56.227 56.287 -0.019 0.000 1.050 232 K CB 0.507 32.996 32.500 -0.019 0.000 0.889 232 K HN -0.077 nan 8.250 nan 0.000 0.484 233 E N 3.216 123.388 120.200 -0.047 0.000 2.130 233 E HA -0.262 4.088 4.350 0.000 0.000 0.196 233 E C 1.571 178.124 176.600 -0.079 0.000 0.998 233 E CA 1.897 58.264 56.400 -0.053 0.000 0.806 233 E CB 0.107 29.770 29.700 -0.061 0.000 0.738 233 E HN 0.653 nan 8.360 nan 0.000 0.459 234 E N 0.033 120.148 120.200 -0.143 0.000 2.204 234 E HA -0.194 4.157 4.350 0.000 0.000 0.194 234 E C 1.024 177.603 176.600 -0.035 0.000 0.989 234 E CA 1.334 57.602 56.400 -0.220 0.000 0.824 234 E CB -0.244 29.097 29.700 -0.598 0.000 0.756 234 E HN 0.279 nan 8.360 nan 0.000 0.477 235 D N 1.300 121.703 120.400 0.005 0.000 2.149 235 D HA 0.018 4.659 4.640 0.000 0.000 0.201 235 D C 2.220 178.533 176.300 0.022 0.000 0.972 235 D CA 0.711 54.738 54.000 0.044 0.000 0.835 235 D CB -0.173 40.648 40.800 0.036 0.000 0.966 235 D HN 0.259 nan 8.370 nan 0.000 0.476 236 I N 0.515 121.090 120.570 0.009 0.000 2.286 236 I HA -0.208 3.962 4.170 0.000 0.000 0.248 236 I C 2.563 178.697 176.117 0.029 0.000 1.115 236 I CA 0.763 62.073 61.300 0.016 0.000 1.392 236 I CB -0.118 37.891 38.000 0.014 0.000 1.065 236 I HN -0.070 nan 8.210 nan 0.000 0.418 237 R N 1.278 121.791 120.500 0.023 0.000 2.075 237 R HA -0.154 4.186 4.340 0.000 0.000 0.232 237 R C 2.439 178.786 176.300 0.078 0.000 1.126 237 R CA 1.469 57.594 56.100 0.042 0.000 0.963 237 R CB -0.244 30.061 30.300 0.009 0.000 0.858 237 R HN 0.323 nan 8.270 nan 0.000 0.435 238 A N 0.412 123.276 122.820 0.075 0.000 1.917 238 A HA -0.164 4.156 4.320 0.000 0.000 0.219 238 A C 2.257 179.855 177.584 0.024 0.000 1.182 238 A CA 1.893 53.972 52.037 0.070 0.000 0.633 238 A CB -0.706 18.327 19.000 0.056 0.000 0.819 238 A HN 0.248 nan 8.150 nan 0.000 0.448 239 V N -0.184 119.730 119.914 0.000 0.000 2.343 239 V HA -0.268 3.852 4.120 0.000 0.000 0.247 239 V C 2.650 178.754 176.094 0.017 0.000 1.051 239 V CA 2.230 64.513 62.300 -0.030 0.000 1.036 239 V CB -0.786 31.033 31.823 -0.007 0.000 0.654 239 V HN 0.530 nan 8.190 nan 0.000 0.451 240 R N -0.981 119.568 120.500 0.082 0.000 2.081 240 R HA -0.185 4.155 4.340 0.000 0.000 0.235 240 R C 2.262 178.628 176.300 0.110 0.000 1.131 240 R CA 2.041 58.222 56.100 0.136 0.000 0.960 240 R CB -0.533 29.847 30.300 0.133 0.000 0.856 240 R HN 0.569 nan 8.270 nan 0.000 0.436 241 F N 1.259 121.189 119.950 -0.033 0.000 2.146 241 F HA -0.181 4.346 4.527 0.000 0.000 0.298 241 F C 2.175 177.906 175.800 -0.114 0.000 1.096 241 F CA 1.357 59.319 58.000 -0.063 0.000 1.275 241 F CB -0.070 38.863 39.000 -0.113 0.000 1.008 241 F HN -0.132 nan 8.300 nan 0.000 0.480 242 M N -0.243 119.138 119.600 -0.366 0.000 2.159 242 M HA -0.211 4.269 4.480 0.000 0.000 0.263 242 M C 2.277 178.173 176.300 -0.673 0.000 1.063 242 M CA 1.883 56.707 55.300 -0.793 0.000 1.110 242 M CB -1.863 29.956 32.600 -1.303 0.000 1.374 242 M HN 0.377 nan 8.290 nan 0.000 0.411 243 H N 0.554 119.410 119.070 -0.357 0.000 2.357 243 H HA -0.090 4.467 4.556 0.000 0.000 0.301 243 H C 1.963 177.194 175.328 -0.162 0.000 1.082 243 H CA 2.058 58.077 56.048 -0.049 0.000 1.342 243 H CB -0.056 29.805 29.762 0.166 0.000 1.389 243 H HN 0.446 nan 8.280 nan 0.000 0.511 244 Q N -1.466 118.166 119.800 -0.280 0.000 2.167 244 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 244 Q C 1.711 177.554 176.000 -0.262 0.000 0.970 244 Q CA 1.333 56.960 55.803 -0.294 0.000 0.855 244 Q CB -0.057 28.615 28.738 -0.110 0.000 0.911 244 Q HN 0.454 nan 8.270 nan 0.000 0.438 245 F N 1.063 120.668 119.950 -0.575 0.000 2.220 245 F HA 0.066 4.593 4.527 -0.000 0.000 0.290 245 F C 1.620 177.221 175.800 -0.333 0.000 1.080 245 F CA 0.908 58.634 58.000 -0.456 0.000 1.318 245 F CB -0.017 38.498 39.000 -0.807 0.000 1.063 245 F HN -0.035 nan 8.300 nan 0.000 0.498 246 N N 0.292 118.591 118.700 -0.669 0.000 2.415 246 N HA -0.020 4.720 4.740 0.000 0.000 0.176 246 N C -0.033 175.090 175.510 -0.645 0.000 1.042 246 N CA 0.279 52.697 53.050 -1.054 0.000 0.902 246 N CB -0.049 38.036 38.487 -0.670 0.000 0.986 246 N HN 0.265 nan 8.380 nan 0.000 0.447 247 N N 0.472 118.959 118.700 -0.356 0.000 2.725 247 N HA 0.080 4.820 4.740 0.000 0.000 0.312 247 N C 1.116 176.421 175.510 -0.341 0.000 1.295 247 N CA -0.539 52.372 53.050 -0.231 0.000 0.914 247 N CB -0.150 38.244 38.487 -0.154 0.000 1.177 247 N HN 0.030 nan 8.380 nan 0.000 0.601 248 Y N -0.946 119.302 120.300 -0.086 0.000 2.298 248 Y HA 0.034 4.584 4.550 0.000 0.000 0.287 248 Y C -1.231 174.413 175.900 -0.427 0.000 1.164 248 Y CA 0.852 58.713 58.100 -0.399 0.000 1.229 248 Y CB -2.220 36.094 38.460 -0.244 0.000 0.977 248 Y HN 0.429 nan 8.280 nan 0.000 0.538 249 P HA -0.185 nan 4.420 nan 0.000 0.218 249 P C 1.857 179.048 177.300 -0.181 0.000 1.148 249 P CA 1.276 64.288 63.100 -0.147 0.000 0.822 249 P CB -0.094 31.480 31.700 -0.210 0.000 0.784 250 L N -1.781 119.287 121.223 -0.258 0.000 2.129 250 L HA -0.161 4.179 4.340 0.000 0.000 0.212 250 L C 1.684 178.252 176.870 -0.504 0.000 1.087 250 L CA 2.079 56.738 54.840 -0.303 0.000 0.757 250 L CB -1.036 40.776 42.059 -0.412 0.000 0.896 250 L HN -0.099 nan 8.230 nan 0.000 0.434 251 F N -2.449 117.367 119.950 -0.223 0.000 2.602 251 F HA 0.171 4.698 4.527 0.000 0.000 0.284 251 F C 1.987 177.595 175.800 -0.320 0.000 1.111 251 F CA 0.122 57.980 58.000 -0.235 0.000 1.405 251 F CB -0.198 38.651 39.000 -0.251 0.000 1.121 251 F HN -0.155 nan 8.300 nan 0.000 0.603 252 L N -0.217 120.812 121.223 -0.323 0.000 2.240 252 L HA -0.080 4.260 4.340 0.000 0.000 0.211 252 L C 1.875 178.442 176.870 -0.504 0.000 1.106 252 L CA 0.771 55.339 54.840 -0.453 0.000 0.793 252 L CB -0.478 41.152 42.059 -0.715 0.000 0.927 252 L HN 0.163 nan 8.230 nan 0.000 0.446 253 N N 0.101 118.622 118.700 -0.300 0.000 2.106 253 N HA -0.118 4.622 4.740 0.000 0.000 0.188 253 N C -0.947 174.549 175.510 -0.024 0.000 1.029 253 N CA 1.349 54.414 53.050 0.025 0.000 0.848 253 N CB -0.505 38.075 38.487 0.155 0.000 1.007 253 N HN 0.057 nan 8.380 nan 0.000 0.423 254 P HA -0.076 nan 4.420 nan 0.000 0.215 254 P C 1.176 178.412 177.300 -0.107 0.000 1.157 254 P CA 1.097 64.089 63.100 -0.180 0.000 0.863 254 P CB 0.092 31.602 31.700 -0.317 0.000 0.787 255 I N -2.688 117.799 120.570 -0.139 0.000 2.179 255 I HA -0.258 3.912 4.170 0.000 0.000 0.242 255 I C 2.021 177.987 176.117 -0.251 0.000 1.088 255 I CA 1.688 62.862 61.300 -0.210 0.000 1.357 255 I CB -0.515 37.304 38.000 -0.303 0.000 1.051 255 I HN -0.049 nan 8.210 nan 0.000 0.409 256 Y N 0.025 120.309 120.300 -0.026 0.000 2.503 256 Y HA 0.096 4.647 4.550 0.000 0.000 0.278 256 Y C 2.193 178.151 175.900 0.097 0.000 1.111 256 Y CA 0.569 58.706 58.100 0.061 0.000 1.270 256 Y CB 0.108 38.658 38.460 0.149 0.000 1.063 256 Y HN -0.021 nan 8.280 nan 0.000 0.548 257 R N -1.542 119.089 120.500 0.217 0.000 2.469 257 R HA 0.289 4.629 4.340 0.000 0.000 0.250 257 R C 1.067 177.420 176.300 0.089 0.000 0.909 257 R CA 0.584 56.786 56.100 0.170 0.000 1.050 257 R CB 0.928 31.354 30.300 0.211 0.000 1.256 257 R HN 0.224 nan 8.270 nan 0.000 0.550 258 G N 1.781 110.606 108.800 0.043 0.000 2.136 258 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 258 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 258 G C -0.450 174.457 174.900 0.011 0.000 0.989 258 G CA 0.521 45.630 45.100 0.014 0.000 0.682 258 G HN 0.361 nan 8.290 nan 0.000 0.522 259 D N -2.104 118.292 120.400 -0.007 0.000 2.694 259 D HA 0.458 5.098 4.640 0.000 0.000 0.260 259 D C -0.259 175.995 176.300 -0.076 0.000 1.250 259 D CA -0.630 53.379 54.000 0.014 0.000 0.763 259 D CB 0.500 41.372 40.800 0.119 0.000 1.311 259 D HN -0.056 nan 8.370 nan 0.000 0.420 260 Y N 0.450 120.823 120.300 0.121 0.000 2.426 260 Y HA 0.272 4.822 4.550 0.001 0.000 0.344 260 Y C -1.380 174.552 175.900 0.052 0.000 1.256 260 Y CA -0.863 57.254 58.100 0.028 0.000 1.451 260 Y CB -0.193 38.231 38.460 -0.060 0.000 1.342 260 Y HN 0.094 nan 8.280 nan 0.000 0.600 261 P HA -0.034 nan 4.420 nan 0.000 0.269 261 P C 0.592 177.980 177.300 0.146 0.000 1.209 261 P CA 0.029 63.222 63.100 0.155 0.000 0.776 261 P CB 0.589 32.355 31.700 0.111 0.000 0.876 262 E N 2.228 122.502 120.200 0.124 0.000 2.086 262 E HA -0.210 4.140 4.350 0.000 0.000 0.200 262 E C 1.188 177.855 176.600 0.112 0.000 1.012 262 E CA 1.471 57.934 56.400 0.106 0.000 0.812 262 E CB -0.365 29.389 29.700 0.089 0.000 0.743 262 E HN 0.370 nan 8.360 nan 0.000 0.453 263 L N 0.386 121.695 121.223 0.144 0.000 2.313 263 L HA -0.054 4.287 4.340 0.000 0.000 0.214 263 L C 2.395 179.445 176.870 0.301 0.000 1.119 263 L CA 0.058 55.026 54.840 0.213 0.000 0.809 263 L CB 0.086 42.318 42.059 0.287 0.000 0.933 263 L HN 0.107 nan 8.230 nan 0.000 0.449 264 V N 0.041 120.088 119.914 0.221 0.000 2.379 264 V HA -0.226 3.894 4.120 0.000 0.000 0.245 264 V C 2.331 178.461 176.094 0.060 0.000 1.044 264 V CA 1.338 63.767 62.300 0.215 0.000 1.036 264 V CB -0.181 31.745 31.823 0.171 0.000 0.664 264 V HN 0.334 nan 8.190 nan 0.000 0.453 265 L N -0.369 120.870 121.223 0.027 0.000 2.083 265 L HA -0.188 4.152 4.340 0.000 0.000 0.209 265 L C 2.550 179.363 176.870 -0.095 0.000 1.083 265 L CA 1.547 56.344 54.840 -0.072 0.000 0.752 265 L CB -0.506 41.565 42.059 0.019 0.000 0.899 265 L HN 0.384 nan 8.230 nan 0.000 0.433 266 E N -0.459 119.736 120.200 -0.008 0.000 2.085 266 E HA -0.271 4.080 4.350 0.000 0.000 0.194 266 E C 1.965 178.529 176.600 -0.061 0.000 0.994 266 E CA 1.596 57.982 56.400 -0.024 0.000 0.801 266 E CB -0.069 29.646 29.700 0.024 0.000 0.743 266 E HN 0.400 nan 8.360 nan 0.000 0.453 267 F N -0.104 119.738 119.950 -0.181 0.000 2.270 267 F HA 0.128 4.655 4.527 -0.000 0.000 0.295 267 F C 1.590 177.162 175.800 -0.381 0.000 1.087 267 F CA 1.341 59.191 58.000 -0.250 0.000 1.365 267 F CB 0.169 39.050 39.000 -0.199 0.000 1.056 267 F HN -0.083 nan 8.300 nan 0.000 0.506 268 A N -0.178 122.231 122.820 -0.686 0.000 2.545 268 A HA 0.259 4.579 4.320 0.000 0.000 0.263 268 A C 1.961 178.946 177.584 -0.998 0.000 1.202 268 A CA -0.183 51.157 52.037 -1.163 0.000 0.959 268 A CB -0.616 17.436 19.000 -1.580 0.000 1.124 268 A HN 0.316 nan 8.150 nan 0.000 0.543 269 R N 0.812 120.908 120.500 -0.673 0.000 2.105 269 R HA -0.212 4.128 4.340 0.000 0.000 0.239 269 R C 1.361 177.331 176.300 -0.550 0.000 1.135 269 R CA 2.132 57.932 56.100 -0.500 0.000 0.967 269 R CB -0.085 30.048 30.300 -0.278 0.000 0.861 269 R HN 0.543 nan 8.270 nan 0.000 0.442 270 E N -0.575 119.169 120.200 -0.761 0.000 2.130 270 E HA -0.215 4.136 4.350 0.000 0.000 0.196 270 E C 1.429 177.614 176.600 -0.693 0.000 0.998 270 E CA 1.677 57.633 56.400 -0.741 0.000 0.806 270 E CB -0.243 28.848 29.700 -1.016 0.000 0.738 270 E HN 0.525 nan 8.360 nan 0.000 0.459 271 Y N -0.120 119.764 120.300 -0.693 0.000 2.517 271 Y HA 0.222 4.772 4.550 0.001 0.000 0.281 271 Y C 0.816 176.495 175.900 -0.369 0.000 1.125 271 Y CA -0.226 57.423 58.100 -0.750 0.000 1.283 271 Y CB -0.254 37.627 38.460 -0.966 0.000 1.042 271 Y HN -0.072 nan 8.280 nan 0.000 0.547 272 L N 2.251 123.296 121.223 -0.297 0.000 2.436 272 L HA 0.220 4.560 4.340 0.000 0.000 0.265 272 L C -2.045 174.779 176.870 -0.078 0.000 1.168 272 L CA -2.042 52.658 54.840 -0.233 0.000 0.815 272 L CB 0.269 42.018 42.059 -0.516 0.000 1.109 272 L HN -0.135 nan 8.230 nan 0.000 0.462 273 P HA -0.063 nan 4.420 nan 0.000 0.266 273 P C 0.270 177.619 177.300 0.081 0.000 1.195 273 P CA 0.071 63.191 63.100 0.032 0.000 0.768 273 P CB 0.497 32.212 31.700 0.025 0.000 0.838 274 E N 3.023 123.257 120.200 0.057 0.000 2.070 274 E HA -0.252 4.098 4.350 0.000 0.000 0.197 274 E C 0.206 176.824 176.600 0.031 0.000 1.004 274 E CA 1.448 57.877 56.400 0.049 0.000 0.805 274 E CB -0.199 29.511 29.700 0.016 0.000 0.744 274 E HN 0.478 nan 8.360 nan 0.000 0.451 275 N N -0.042 118.659 118.700 0.001 0.000 2.376 275 N HA 0.039 4.780 4.740 0.000 0.000 0.249 275 N C 0.418 175.864 175.510 -0.107 0.000 1.140 275 N CA -0.134 52.873 53.050 -0.071 0.000 0.870 275 N CB 0.220 38.684 38.487 -0.039 0.000 1.124 275 N HN 0.325 nan 8.380 nan 0.000 0.505 276 Y N -0.071 120.184 120.300 -0.075 0.000 2.256 276 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 276 Y C 1.935 177.865 175.900 0.050 0.000 1.155 276 Y CA 1.031 59.029 58.100 -0.170 0.000 1.203 276 Y CB -0.109 38.090 38.460 -0.434 0.000 0.980 276 Y HN -0.074 nan 8.280 nan 0.000 0.530 277 K N 0.431 120.269 120.400 -0.937 0.000 2.365 277 K HA -0.137 4.183 4.320 0.000 0.000 0.199 277 K C 0.921 177.413 176.600 -0.181 0.000 1.045 277 K CA 1.091 57.020 56.287 -0.597 0.000 0.962 277 K CB -0.168 31.912 32.500 -0.700 0.000 0.759 277 K HN 0.378 nan 8.250 nan 0.000 0.469 278 D N 1.341 121.665 120.400 -0.126 0.000 2.265 278 D HA -0.152 4.488 4.640 0.000 0.000 0.208 278 D C 0.896 177.210 176.300 0.023 0.000 0.977 278 D CA 1.063 55.040 54.000 -0.038 0.000 0.871 278 D CB 0.003 40.791 40.800 -0.021 0.000 0.925 278 D HN 0.244 nan 8.370 nan 0.000 0.485 279 D N -0.636 119.823 120.400 0.098 0.000 2.350 279 D HA 0.019 4.659 4.640 0.000 0.000 0.213 279 D C 1.954 178.295 176.300 0.067 0.000 1.031 279 D CA -0.012 54.053 54.000 0.109 0.000 0.861 279 D CB 0.179 41.096 40.800 0.195 0.000 0.926 279 D HN 0.148 nan 8.370 nan 0.000 0.520 280 M N 0.418 120.057 119.600 0.065 0.000 2.229 280 M HA -0.101 4.379 4.480 0.000 0.000 0.264 280 M C 2.278 178.582 176.300 0.007 0.000 1.063 280 M CA 0.747 56.067 55.300 0.033 0.000 1.114 280 M CB -0.814 31.800 32.600 0.023 0.000 1.387 280 M HN -0.065 nan 8.290 nan 0.000 0.420 281 S N 0.343 116.046 115.700 0.005 0.000 2.368 281 S HA -0.171 4.299 4.470 0.000 0.000 0.225 281 S C 1.745 176.344 174.600 -0.002 0.000 1.030 281 S CA 1.538 59.739 58.200 0.001 0.000 0.999 281 S CB -0.019 63.180 63.200 -0.001 0.000 0.844 281 S HN 0.519 nan 8.310 nan 0.000 0.459 282 E N 0.339 120.538 120.200 -0.001 0.000 2.107 282 E HA 0.019 4.369 4.350 0.000 0.000 0.191 282 E C 1.948 178.543 176.600 -0.007 0.000 0.982 282 E CA 1.129 57.526 56.400 -0.005 0.000 0.809 282 E CB -0.190 29.508 29.700 -0.003 0.000 0.756 282 E HN 0.567 nan 8.360 nan 0.000 0.459 283 I N 1.367 121.935 120.570 -0.005 0.000 2.423 283 I HA -0.282 3.888 4.170 0.000 0.000 0.254 283 I C 1.742 177.858 176.117 -0.002 0.000 1.151 283 I CA 1.130 62.432 61.300 0.004 0.000 1.421 283 I CB -0.168 37.822 38.000 -0.015 0.000 1.079 283 I HN 0.124 nan 8.210 nan 0.000 0.431 284 Q N 0.682 120.470 119.800 -0.021 0.000 2.373 284 Q HA -0.051 4.289 4.340 0.000 0.000 0.206 284 Q C 0.350 176.322 176.000 -0.047 0.000 0.942 284 Q CA -0.086 55.691 55.803 -0.044 0.000 0.953 284 Q CB -0.176 28.549 28.738 -0.023 0.000 1.022 284 Q HN 0.297 nan 8.270 nan 0.000 0.502 285 E N 2.689 122.867 120.200 -0.036 0.000 2.765 285 E HA -0.132 4.219 4.350 0.000 0.000 0.256 285 E C -0.409 176.158 176.600 -0.056 0.000 0.935 285 E CA 0.445 56.819 56.400 -0.044 0.000 0.954 285 E CB 0.338 29.999 29.700 -0.066 0.000 0.908 285 E HN -0.029 nan 8.360 nan 0.000 0.500 286 K N 5.129 125.506 120.400 -0.039 0.000 2.451 286 K HA 0.118 4.438 4.320 0.000 0.000 0.280 286 K C 0.135 176.715 176.600 -0.034 0.000 1.020 286 K CA -0.201 56.068 56.287 -0.031 0.000 1.008 286 K CB 0.141 32.650 32.500 0.015 0.000 0.917 286 K HN 0.618 nan 8.250 nan 0.000 0.478 287 I N 0.308 120.853 120.570 -0.042 0.000 2.863 287 I HA 0.308 4.478 4.170 0.000 0.000 0.311 287 I C -0.116 176.016 176.117 0.025 0.000 1.026 287 I CA -0.859 60.415 61.300 -0.044 0.000 1.077 287 I CB 1.822 39.782 38.000 -0.067 0.000 1.262 287 I HN 0.545 nan 8.210 nan 0.000 0.461 288 D N 2.062 122.466 120.400 0.007 0.000 2.301 288 D HA 0.164 4.804 4.640 0.000 0.000 0.206 288 D C -0.147 176.341 176.300 0.313 0.000 0.979 288 D CA 1.342 55.443 54.000 0.168 0.000 0.874 288 D CB 0.476 41.422 40.800 0.244 0.000 0.968 288 D HN 0.546 nan 8.370 nan 0.000 0.510 289 F N -1.294 118.758 119.950 0.171 0.000 2.693 289 F HA 0.557 5.084 4.527 0.000 0.000 0.309 289 F C -1.547 174.376 175.800 0.206 0.000 1.129 289 F CA -1.390 56.746 58.000 0.227 0.000 0.948 289 F CB 1.122 40.343 39.000 0.369 0.000 1.315 289 F HN -0.402 nan 8.300 nan 0.000 0.447 290 V N 1.865 122.028 119.914 0.415 0.000 2.417 290 V HA 0.758 4.879 4.120 0.000 0.000 0.291 290 V C 0.266 176.625 176.094 0.443 0.000 1.024 290 V CA -0.422 62.057 62.300 0.299 0.000 0.861 290 V CB 1.433 33.434 31.823 0.297 0.000 0.985 290 V HN 1.154 nan 8.190 nan 0.000 0.436 291 G N 5.190 114.166 108.800 0.293 0.000 2.322 291 G HA2 0.651 4.611 3.960 0.000 0.000 0.309 291 G HA3 0.651 4.611 3.960 0.000 0.000 0.309 291 G C -0.898 174.119 174.900 0.195 0.000 1.121 291 G CA -0.461 44.813 45.100 0.291 0.000 0.886 291 G HN 0.589 nan 8.290 nan 0.000 0.447 292 L N 2.651 124.031 121.223 0.261 0.000 2.313 292 L HA 0.399 4.739 4.340 0.000 0.000 0.283 292 L C -0.581 176.444 176.870 0.258 0.000 1.013 292 L CA -1.191 53.829 54.840 0.300 0.000 0.816 292 L CB 1.773 44.031 42.059 0.331 0.000 1.236 292 L HN 0.357 nan 8.230 nan 0.000 0.419 293 N N 2.090 120.941 118.700 0.252 0.000 2.487 293 N HA 0.488 5.228 4.740 0.000 0.000 0.292 293 N C -1.359 174.338 175.510 0.312 0.000 1.108 293 N CA -0.306 52.877 53.050 0.222 0.000 0.956 293 N CB 1.815 40.431 38.487 0.214 0.000 1.176 293 N HN 0.446 nan 8.380 nan 0.000 0.484 294 Y N 1.023 121.360 120.300 0.062 0.000 2.399 294 Y HA 0.308 4.858 4.550 0.001 0.000 0.327 294 Y C -1.145 174.721 175.900 -0.057 0.000 1.111 294 Y CA -0.531 57.647 58.100 0.130 0.000 1.047 294 Y CB 0.658 39.236 38.460 0.197 0.000 1.259 294 Y HN 0.578 nan 8.280 nan 0.000 0.434 295 Y N 1.855 121.772 120.300 -0.638 0.000 2.572 295 Y HA 0.333 4.883 4.550 0.001 0.000 0.274 295 Y C 0.521 176.193 175.900 -0.380 0.000 1.135 295 Y CA 0.475 58.406 58.100 -0.281 0.000 1.230 295 Y CB 1.039 39.434 38.460 -0.108 0.000 1.293 295 Y HN 0.519 nan 8.280 nan 0.000 0.501 296 S N -0.759 114.554 115.700 -0.644 0.000 2.570 296 S HA 0.812 5.282 4.470 0.000 0.000 0.270 296 S C -0.441 173.912 174.600 -0.413 0.000 1.149 296 S CA -0.503 57.498 58.200 -0.331 0.000 0.837 296 S CB 1.815 64.807 63.200 -0.348 0.000 1.124 296 S HN 0.241 nan 8.310 nan 0.000 0.465 297 G N 0.362 108.955 108.800 -0.346 0.000 2.453 297 G HA2 0.709 4.669 3.960 0.000 0.000 0.323 297 G HA3 0.709 4.669 3.960 0.000 0.000 0.323 297 G C -1.408 173.074 174.900 -0.697 0.000 1.198 297 G CA -0.636 44.268 45.100 -0.326 0.000 0.959 297 G HN 0.735 nan 8.290 nan 0.000 0.482 298 H N 0.866 119.881 119.070 -0.092 0.000 2.877 298 H HA 0.262 4.819 4.556 0.001 0.000 0.347 298 H C -1.143 174.228 175.328 0.072 0.000 1.042 298 H CA -0.646 55.462 56.048 0.100 0.000 1.276 298 H CB 2.394 32.366 29.762 0.351 0.000 1.681 298 H HN 0.361 nan 8.280 nan 0.000 0.521 299 L N 4.230 125.568 121.223 0.192 0.000 2.331 299 L HA 0.279 4.619 4.340 0.000 0.000 0.278 299 L C -0.072 176.875 176.870 0.128 0.000 1.106 299 L CA -0.244 54.660 54.840 0.106 0.000 0.824 299 L CB 0.595 42.703 42.059 0.082 0.000 1.142 299 L HN 0.494 nan 8.230 nan 0.000 0.443 300 V N 2.590 122.527 119.914 0.039 0.000 2.962 300 V HA 0.833 4.953 4.120 0.000 0.000 0.313 300 V C -0.927 175.152 176.094 -0.025 0.000 1.099 300 V CA -0.850 61.421 62.300 -0.048 0.000 0.971 300 V CB 1.845 33.565 31.823 -0.172 0.000 1.028 300 V HN 0.886 nan 8.190 nan 0.000 0.430 301 K N 2.803 123.185 120.400 -0.030 0.000 2.482 301 K HA 0.644 4.964 4.320 0.000 0.000 0.257 301 K C -1.080 175.537 176.600 0.027 0.000 0.969 301 K CA -0.771 55.530 56.287 0.022 0.000 0.842 301 K CB 2.377 34.902 32.500 0.042 0.000 1.359 301 K HN 0.697 nan 8.250 nan 0.000 0.441 302 F N 2.192 122.105 119.950 -0.060 0.000 2.578 302 F HA 0.152 4.680 4.527 0.001 0.000 0.376 302 F C -0.415 175.352 175.800 -0.054 0.000 1.085 302 F CA 0.769 58.727 58.000 -0.070 0.000 1.260 302 F CB 0.679 39.643 39.000 -0.060 0.000 1.095 302 F HN 0.660 nan 8.300 nan 0.000 0.573 303 D N 8.329 128.224 120.400 -0.842 0.000 2.602 303 D HA 0.257 4.898 4.640 0.000 0.000 0.245 303 D C -2.201 173.618 176.300 -0.801 0.000 1.325 303 D CA -1.979 51.670 54.000 -0.585 0.000 0.952 303 D CB 2.100 42.733 40.800 -0.278 0.000 1.317 303 D HN 0.215 nan 8.370 nan 0.000 0.577 304 P HA 0.044 nan 4.420 nan 0.000 0.229 304 P C -0.035 177.115 177.300 -0.249 0.000 1.160 304 P CA 0.559 63.372 63.100 -0.478 0.000 0.777 304 P CB 0.591 32.222 31.700 -0.115 0.000 0.814 305 D N -0.107 120.174 120.400 -0.199 0.000 2.738 305 D HA 0.378 5.019 4.640 0.000 0.000 0.246 305 D C 0.207 176.445 176.300 -0.103 0.000 1.270 305 D CA -0.009 53.924 54.000 -0.112 0.000 0.833 305 D CB 0.604 41.363 40.800 -0.067 0.000 1.040 305 D HN 0.106 nan 8.370 nan 0.000 0.487 306 A N 1.087 123.817 122.820 -0.150 0.000 2.401 306 A HA 0.666 4.986 4.320 0.000 0.000 0.310 306 A C -2.676 174.844 177.584 -0.106 0.000 1.075 306 A CA -1.612 50.360 52.037 -0.108 0.000 0.746 306 A CB 1.352 20.275 19.000 -0.128 0.000 1.277 306 A HN -0.167 nan 8.150 nan 0.000 0.425 307 P HA 0.298 nan 4.420 nan 0.000 0.264 307 P C 0.661 177.854 177.300 -0.179 0.000 1.193 307 P CA 1.616 64.700 63.100 -0.027 0.000 0.763 307 P CB 0.891 32.624 31.700 0.054 0.000 0.810 308 A N 2.357 124.994 122.820 -0.305 0.000 3.153 308 A HA -0.296 4.024 4.320 0.000 0.000 0.265 308 A C 0.953 178.172 177.584 -0.608 0.000 1.212 308 A CA 1.574 53.145 52.037 -0.778 0.000 1.018 308 A CB -2.593 15.660 19.000 -1.245 0.000 1.130 308 A HN 0.452 nan 8.150 nan 0.000 0.873 309 K N -3.739 116.427 120.400 -0.390 0.000 3.129 309 K HA -0.143 4.178 4.320 0.000 0.000 0.273 309 K C -0.029 176.295 176.600 -0.460 0.000 1.123 309 K CA 1.276 57.292 56.287 -0.451 0.000 0.800 309 K CB -2.819 29.447 32.500 -0.390 0.000 1.238 309 K HN 1.955 nan 8.250 nan 0.000 0.492 310 V N -0.493 119.224 119.914 -0.329 0.000 2.841 310 V HA 0.725 4.845 4.120 0.000 0.000 0.310 310 V C -0.081 175.908 176.094 -0.174 0.000 1.090 310 V CA -0.818 61.338 62.300 -0.241 0.000 0.930 310 V CB 2.662 34.365 31.823 -0.199 0.000 1.014 310 V HN 0.296 nan 8.190 nan 0.000 0.425 311 S N 2.440 118.055 115.700 -0.142 0.000 2.570 311 S HA 0.793 5.263 4.470 0.000 0.000 0.286 311 S C -0.938 173.644 174.600 -0.030 0.000 1.099 311 S CA -0.450 57.731 58.200 -0.031 0.000 0.913 311 S CB 1.577 64.781 63.200 0.008 0.000 1.085 311 S HN 0.423 nan 8.310 nan 0.000 0.480 312 F N 1.250 121.223 119.950 0.038 0.000 2.382 312 F HA 0.473 5.000 4.527 0.000 0.000 0.331 312 F C 0.287 176.126 175.800 0.065 0.000 1.121 312 F CA -0.504 57.540 58.000 0.073 0.000 1.183 312 F CB 0.693 39.745 39.000 0.088 0.000 1.207 312 F HN 0.126 nan 8.300 nan 0.000 0.555 313 V N 1.877 121.944 119.914 0.255 0.000 2.409 313 V HA 0.203 4.323 4.120 0.000 0.000 0.291 313 V C -0.127 176.069 176.094 0.171 0.000 1.020 313 V CA -1.167 61.233 62.300 0.168 0.000 0.848 313 V CB 1.415 33.302 31.823 0.107 0.000 0.990 313 V HN 0.712 nan 8.190 nan 0.000 0.430 314 E N 4.547 124.831 120.200 0.140 0.000 2.384 314 E HA 0.254 4.604 4.350 0.000 0.000 0.266 314 E C -0.246 176.414 176.600 0.099 0.000 1.012 314 E CA -0.176 56.297 56.400 0.122 0.000 0.901 314 E CB 0.695 30.452 29.700 0.096 0.000 0.967 314 E HN 0.530 nan 8.360 nan 0.000 0.435 315 R N 2.844 123.403 120.500 0.097 0.000 2.832 315 R HA 0.180 4.521 4.340 0.000 0.000 0.271 315 R C -0.884 175.460 176.300 0.075 0.000 0.996 315 R CA -0.797 55.350 56.100 0.078 0.000 0.977 315 R CB 1.019 31.362 30.300 0.072 0.000 1.168 315 R HN 0.455 nan 8.270 nan 0.000 0.482 316 D N 1.792 122.231 120.400 0.065 0.000 2.688 316 D HA 0.185 4.825 4.640 0.000 0.000 0.228 316 D C -0.771 175.569 176.300 0.068 0.000 1.116 316 D CA 0.246 54.283 54.000 0.062 0.000 1.023 316 D CB -0.073 40.758 40.800 0.052 0.000 1.100 316 D HN 0.138 nan 8.370 nan 0.000 0.487 317 L N 1.080 122.352 121.223 0.081 0.000 2.303 317 L HA 0.578 4.918 4.340 0.000 0.000 0.266 317 L C -2.066 174.869 176.870 0.109 0.000 1.011 317 L CA -2.559 52.336 54.840 0.091 0.000 0.818 317 L CB 1.675 43.792 42.059 0.098 0.000 1.326 317 L HN -0.037 nan 8.230 nan 0.000 0.435 318 P HA 0.112 nan 4.420 nan 0.000 0.266 318 P C -1.343 176.067 177.300 0.184 0.000 1.195 318 P CA 0.184 63.375 63.100 0.151 0.000 0.768 318 P CB 0.477 32.280 31.700 0.172 0.000 0.838 319 K N 0.550 121.058 120.400 0.180 0.000 2.435 319 K HA 0.508 4.829 4.320 0.000 0.000 0.251 319 K C 0.271 176.948 176.600 0.128 0.000 0.954 319 K CA -0.753 55.629 56.287 0.158 0.000 0.820 319 K CB 1.687 34.251 32.500 0.106 0.000 1.292 319 K HN 0.414 nan 8.250 nan 0.000 0.436 320 T N -2.031 112.503 114.554 -0.034 0.000 2.814 320 T HA 0.301 4.651 4.350 0.000 0.000 0.284 320 T C 1.224 175.701 174.700 -0.371 0.000 0.998 320 T CA -0.218 61.627 62.100 -0.426 0.000 0.935 320 T CB 1.005 69.438 68.868 -0.725 0.000 1.167 320 T HN 0.546 nan 8.240 nan 0.000 0.545 321 A N -0.005 122.495 122.820 -0.532 0.000 2.172 321 A HA 0.079 4.399 4.320 0.000 0.000 0.216 321 A C 2.128 179.457 177.584 -0.425 0.000 1.154 321 A CA 0.676 52.500 52.037 -0.355 0.000 0.701 321 A CB -0.886 17.935 19.000 -0.298 0.000 0.789 321 A HN 0.728 nan 8.150 nan 0.000 0.465 322 M N -1.670 117.524 119.600 -0.676 0.000 2.558 322 M HA 0.119 4.599 4.480 0.000 0.000 0.255 322 M C 1.587 177.564 176.300 -0.538 0.000 1.113 322 M CA 0.955 55.740 55.300 -0.859 0.000 1.097 322 M CB -1.048 30.302 32.600 -2.084 0.000 1.426 322 M HN 0.776 nan 8.290 nan 0.000 0.488 323 G N -0.491 108.131 108.800 -0.296 0.000 2.157 323 G HA2 -0.184 3.776 3.960 0.000 0.000 0.248 323 G HA3 -0.184 3.776 3.960 0.000 0.000 0.248 323 G C -0.531 174.459 174.900 0.150 0.000 0.979 323 G CA -0.321 44.753 45.100 -0.044 0.000 0.650 323 G HN 0.390 nan 8.290 nan 0.000 0.529 324 W N 1.960 123.253 121.300 -0.013 0.000 2.322 324 W HA 0.581 5.241 4.660 -0.000 0.000 0.307 324 W C 0.628 177.170 176.519 0.039 0.000 1.220 324 W CA -1.568 55.786 57.345 0.015 0.000 1.210 324 W CB 0.139 29.614 29.460 0.025 0.000 1.223 324 W HN 0.242 nan 8.180 nan 0.000 0.511 325 E N 2.538 122.881 120.200 0.238 0.000 2.384 325 E HA 0.128 4.478 4.350 0.000 0.000 0.266 325 E C -0.240 176.500 176.600 0.233 0.000 1.012 325 E CA -0.050 56.456 56.400 0.178 0.000 0.901 325 E CB 0.877 30.633 29.700 0.092 0.000 0.967 325 E HN 0.236 nan 8.360 nan 0.000 0.435 326 I N 3.464 124.206 120.570 0.286 0.000 2.301 326 I HA 0.089 4.259 4.170 0.000 0.000 0.292 326 I C -0.602 175.678 176.117 0.272 0.000 1.046 326 I CA -0.385 61.148 61.300 0.388 0.000 1.282 326 I CB 0.714 38.987 38.000 0.455 0.000 1.409 326 I HN 0.210 nan 8.210 nan 0.000 0.484 327 V N 8.701 128.795 119.914 0.300 0.000 2.465 327 V HA 0.187 4.307 4.120 0.000 0.000 0.263 327 V C -1.865 174.339 176.094 0.183 0.000 0.981 327 V CA -0.872 61.568 62.300 0.232 0.000 0.838 327 V CB 1.123 33.118 31.823 0.286 0.000 1.068 327 V HN 0.551 nan 8.190 nan 0.000 0.458 328 P HA -0.136 nan 4.420 nan 0.000 0.220 328 P C 1.624 178.774 177.300 -0.249 0.000 1.148 328 P CA 0.948 63.703 63.100 -0.575 0.000 0.803 328 P CB 0.311 31.630 31.700 -0.635 0.000 0.782 329 E N -0.081 120.061 120.200 -0.097 0.000 2.333 329 E HA -0.113 4.237 4.350 0.000 0.000 0.198 329 E C 2.029 178.519 176.600 -0.183 0.000 1.007 329 E CA 1.567 57.930 56.400 -0.061 0.000 0.845 329 E CB -1.564 28.136 29.700 -0.000 0.000 0.766 329 E HN 0.211 nan 8.360 nan 0.000 0.507 330 G N 1.804 110.458 108.800 -0.244 0.000 2.448 330 G HA2 -0.203 3.758 3.960 0.000 0.000 0.219 330 G HA3 -0.203 3.758 3.960 0.000 0.000 0.219 330 G C 1.585 176.061 174.900 -0.706 0.000 1.127 330 G CA 0.597 45.390 45.100 -0.512 0.000 0.766 330 G HN 0.350 nan 8.290 nan 0.000 0.552 331 I N -0.951 119.144 120.570 -0.791 0.000 2.439 331 I HA -0.022 4.149 4.170 0.000 0.000 0.251 331 I C 2.342 178.378 176.117 -0.135 0.000 1.139 331 I CA 0.708 61.660 61.300 -0.580 0.000 1.438 331 I CB 0.004 37.907 38.000 -0.162 0.000 1.085 331 I HN 0.352 nan 8.210 nan 0.000 0.427 332 Y N 0.177 120.376 120.300 -0.169 0.000 2.145 332 Y HA -0.333 4.217 4.550 0.000 0.000 0.286 332 Y C 2.278 178.127 175.900 -0.085 0.000 1.145 332 Y CA 2.038 60.083 58.100 -0.091 0.000 1.148 332 Y CB -0.696 37.719 38.460 -0.075 0.000 0.981 332 Y HN 0.325 nan 8.280 nan 0.000 0.507 333 W N 1.695 122.714 121.300 -0.468 0.000 2.335 333 W HA -0.279 4.381 4.660 0.000 0.000 0.311 333 W C 2.199 178.529 176.519 -0.315 0.000 1.213 333 W CA 3.236 60.266 57.345 -0.524 0.000 1.274 333 W CB -0.429 28.624 29.460 -0.678 0.000 1.148 333 W HN 0.358 nan 8.180 nan 0.000 0.498 334 I N -1.446 119.153 120.570 0.048 0.000 2.394 334 I HA -0.183 3.987 4.170 0.000 0.000 0.251 334 I C 2.119 178.209 176.117 -0.045 0.000 1.136 334 I CA 1.737 63.117 61.300 0.133 0.000 1.425 334 I CB -1.133 37.096 38.000 0.382 0.000 1.079 334 I HN 0.026 nan 8.210 nan 0.000 0.425 335 L N 0.368 121.517 121.223 -0.123 0.000 2.027 335 L HA -0.084 4.257 4.340 0.000 0.000 0.206 335 L C 2.663 179.377 176.870 -0.260 0.000 1.074 335 L CA 1.192 55.954 54.840 -0.130 0.000 0.745 335 L CB -0.698 41.320 42.059 -0.069 0.000 0.898 335 L HN 0.150 nan 8.230 nan 0.000 0.433 336 K N 0.311 120.440 120.400 -0.452 0.000 2.063 336 K HA -0.217 4.103 4.320 0.000 0.000 0.208 336 K C 2.117 178.453 176.600 -0.441 0.000 1.048 336 K CA 1.366 57.356 56.287 -0.494 0.000 0.928 336 K CB -0.264 31.802 32.500 -0.723 0.000 0.713 336 K HN 0.055 nan 8.250 nan 0.000 0.442 337 K N 1.135 121.191 120.400 -0.572 0.000 2.103 337 K HA -0.032 4.288 4.320 0.000 0.000 0.204 337 K C 1.953 178.444 176.600 -0.182 0.000 1.052 337 K CA 0.565 56.548 56.287 -0.506 0.000 0.945 337 K CB -0.394 31.523 32.500 -0.972 0.000 0.722 337 K HN -0.077 nan 8.250 nan 0.000 0.443 338 V N 0.988 120.789 119.914 -0.189 0.000 2.407 338 V HA -0.227 3.893 4.120 0.000 0.000 0.248 338 V C 2.275 178.240 176.094 -0.214 0.000 1.055 338 V CA 2.002 64.092 62.300 -0.351 0.000 1.049 338 V CB -0.313 31.139 31.823 -0.619 0.000 0.662 338 V HN 0.431 nan 8.190 nan 0.000 0.455 339 K N -0.197 120.085 120.400 -0.197 0.000 2.002 339 K HA -0.239 4.081 4.320 0.000 0.000 0.209 339 K C 2.038 178.534 176.600 -0.173 0.000 1.048 339 K CA 2.217 58.405 56.287 -0.165 0.000 0.930 339 K CB -0.267 32.140 32.500 -0.155 0.000 0.714 339 K HN 0.629 nan 8.250 nan 0.000 0.438 340 E N 0.282 120.367 120.200 -0.192 0.000 2.085 340 E HA -0.208 4.142 4.350 0.000 0.000 0.194 340 E C 2.020 178.490 176.600 -0.216 0.000 0.994 340 E CA 1.631 57.921 56.400 -0.184 0.000 0.801 340 E CB 0.038 29.623 29.700 -0.191 0.000 0.743 340 E HN 0.453 nan 8.360 nan 0.000 0.453 341 E N -0.817 119.227 120.200 -0.259 0.000 2.122 341 E HA -0.082 4.268 4.350 0.000 0.000 0.190 341 E C 0.960 177.093 176.600 -0.778 0.000 0.977 341 E CA 0.823 56.932 56.400 -0.486 0.000 0.820 341 E CB 0.246 29.681 29.700 -0.442 0.000 0.770 341 E HN 0.316 nan 8.360 nan 0.000 0.462 342 Y N -0.961 119.233 120.300 -0.176 0.000 2.448 342 Y HA 0.198 4.749 4.550 0.000 0.000 0.257 342 Y C 0.218 175.823 175.900 -0.493 0.000 1.089 342 Y CA -0.512 57.361 58.100 -0.378 0.000 1.245 342 Y CB 0.443 38.655 38.460 -0.414 0.000 1.282 342 Y HN -0.121 nan 8.280 nan 0.000 0.529 343 N N 1.458 120.033 118.700 -0.209 0.000 2.699 343 N HA -0.133 4.607 4.740 0.000 0.000 0.256 343 N C -2.847 172.567 175.510 -0.161 0.000 0.993 343 N CA 0.207 53.156 53.050 -0.168 0.000 0.759 343 N CB -0.377 38.025 38.487 -0.142 0.000 0.906 343 N HN 0.169 nan 8.380 nan 0.000 0.541 344 P HA 0.145 nan 4.420 nan 0.000 0.271 344 P C -1.768 175.570 177.300 0.064 0.000 1.218 344 P CA -1.061 62.053 63.100 0.024 0.000 0.780 344 P CB 0.548 32.328 31.700 0.133 0.000 0.901 345 P HA -0.051 nan 4.420 nan 0.000 0.218 345 P C 0.066 177.426 177.300 0.100 0.000 1.149 345 P CA 1.501 64.663 63.100 0.103 0.000 0.817 345 P CB 0.446 32.228 31.700 0.137 0.000 0.785 346 E N -1.616 118.675 120.200 0.152 0.000 2.366 346 E HA 0.499 4.849 4.350 0.000 0.000 0.278 346 E C -1.446 175.252 176.600 0.163 0.000 0.923 346 E CA -0.904 55.562 56.400 0.110 0.000 0.761 346 E CB 2.934 32.727 29.700 0.155 0.000 1.231 346 E HN -0.350 nan 8.360 nan 0.000 0.443 347 V N 1.873 121.796 119.914 0.016 0.000 2.876 347 V HA 0.488 4.609 4.120 0.000 0.000 0.312 347 V C -1.481 174.554 176.094 -0.099 0.000 1.085 347 V CA -0.825 61.534 62.300 0.098 0.000 0.945 347 V CB 1.470 33.334 31.823 0.069 0.000 1.017 347 V HN 0.592 nan 8.190 nan 0.000 0.428 348 Y N 2.467 122.874 120.300 0.178 0.000 2.462 348 Y HA 0.564 5.114 4.550 0.000 0.000 0.346 348 Y C -0.033 175.977 175.900 0.183 0.000 0.976 348 Y CA -1.025 57.153 58.100 0.129 0.000 1.044 348 Y CB 1.935 40.432 38.460 0.061 0.000 1.230 348 Y HN 0.348 nan 8.280 nan 0.000 0.455 349 I N 3.056 123.844 120.570 0.363 0.000 2.347 349 I HA 0.037 4.207 4.170 0.000 0.000 0.294 349 I C 1.098 177.380 176.117 0.274 0.000 1.090 349 I CA 0.199 61.685 61.300 0.310 0.000 1.314 349 I CB 0.497 38.714 38.000 0.362 0.000 1.423 349 I HN 0.813 nan 8.210 nan 0.000 0.503 350 T N 2.394 117.055 114.554 0.179 0.000 3.081 350 T HA 0.241 4.591 4.350 0.000 0.000 0.250 350 T C 0.498 175.221 174.700 0.038 0.000 1.100 350 T CA 0.083 62.184 62.100 0.001 0.000 1.038 350 T CB 0.268 69.084 68.868 -0.087 0.000 0.962 350 T HN 0.577 nan 8.240 nan 0.000 0.516 351 E N 0.847 121.093 120.200 0.076 0.000 2.347 351 E HA 0.395 4.745 4.350 0.000 0.000 0.285 351 E C -1.519 175.007 176.600 -0.124 0.000 0.925 351 E CA -0.688 55.762 56.400 0.085 0.000 0.779 351 E CB 1.771 31.562 29.700 0.152 0.000 1.233 351 E HN 0.237 nan 8.360 nan 0.000 0.414 352 N N 1.873 120.479 118.700 -0.156 0.000 2.371 352 N HA 0.649 5.389 4.740 0.000 0.000 0.280 352 N C -1.097 174.433 175.510 0.034 0.000 1.084 352 N CA -0.215 52.700 53.050 -0.226 0.000 0.892 352 N CB 2.254 40.786 38.487 0.076 0.000 1.653 352 N HN 0.655 nan 8.380 nan 0.000 0.480 353 G N 0.714 109.577 108.800 0.106 0.000 2.321 353 G HA2 0.661 4.621 3.960 0.000 0.000 0.296 353 G HA3 0.661 4.621 3.960 0.000 0.000 0.296 353 G C -2.150 172.862 174.900 0.187 0.000 1.287 353 G CA -0.016 45.288 45.100 0.339 0.000 0.846 353 G HN 0.773 nan 8.290 nan 0.000 0.508 354 A N -1.449 121.420 122.820 0.081 0.000 2.566 354 A HA 0.972 5.292 4.320 0.000 0.000 0.297 354 A C -0.291 176.732 177.584 -0.935 0.000 1.059 354 A CA 0.389 52.112 52.037 -0.523 0.000 0.691 354 A CB 1.239 19.583 19.000 -1.094 0.000 1.282 354 A HN 2.461 nan 8.150 nan 0.000 0.401 355 A N 1.182 123.065 122.820 -1.562 0.000 2.290 355 A HA 0.853 5.173 4.320 0.000 0.000 0.310 355 A C -0.999 175.917 177.584 -1.113 0.000 1.202 355 A CA -0.053 51.158 52.037 -1.376 0.000 0.837 355 A CB -0.102 18.003 19.000 -1.493 0.000 1.139 355 A HN 0.884 nan 8.150 nan 0.000 0.509 356 F N -0.047 119.703 119.950 -0.334 0.000 2.643 356 F HA 0.328 4.856 4.527 0.001 0.000 0.314 356 F C 0.063 175.791 175.800 -0.120 0.000 1.096 356 F CA -0.911 56.977 58.000 -0.187 0.000 0.953 356 F CB 1.843 40.768 39.000 -0.125 0.000 1.345 356 F HN 0.550 nan 8.300 nan 0.000 0.468 357 D N 1.843 122.330 120.400 0.145 0.000 2.608 357 D HA 0.045 4.685 4.640 0.000 0.000 0.224 357 D C -0.680 175.682 176.300 0.104 0.000 1.123 357 D CA -0.037 54.014 54.000 0.084 0.000 1.030 357 D CB -0.578 40.260 40.800 0.063 0.000 1.093 357 D HN 0.274 nan 8.370 nan 0.000 0.497 358 D N 1.079 121.560 120.400 0.135 0.000 2.414 358 D HA 0.109 4.749 4.640 0.000 0.000 0.242 358 D C 0.539 176.923 176.300 0.141 0.000 1.129 358 D CA 0.043 54.130 54.000 0.145 0.000 0.885 358 D CB 1.677 42.618 40.800 0.236 0.000 1.198 358 D HN 0.198 nan 8.370 nan 0.000 0.437 359 V N -1.173 118.748 119.914 0.011 0.000 2.962 359 V HA 0.526 4.646 4.120 0.000 0.000 0.313 359 V C -0.270 175.675 176.094 -0.247 0.000 1.099 359 V CA -1.020 61.236 62.300 -0.074 0.000 0.971 359 V CB 1.894 33.702 31.823 -0.024 0.000 1.028 359 V HN 0.199 nan 8.190 nan 0.000 0.430 360 V N 3.056 122.766 119.914 -0.341 0.000 2.408 360 V HA 0.391 4.511 4.120 0.000 0.000 0.267 360 V C 0.835 176.825 176.094 -0.174 0.000 1.047 360 V CA 0.264 62.353 62.300 -0.351 0.000 0.937 360 V CB 0.617 32.203 31.823 -0.396 0.000 0.999 360 V HN 1.055 nan 8.190 nan 0.000 0.472 361 S N 2.916 118.536 115.700 -0.134 0.000 2.634 361 S HA 0.109 4.580 4.470 0.000 0.000 0.261 361 S C 1.309 175.885 174.600 -0.041 0.000 1.271 361 S CA -0.352 57.823 58.200 -0.041 0.000 0.985 361 S CB 0.943 64.183 63.200 0.067 0.000 0.968 361 S HN 0.935 nan 8.310 nan 0.000 0.568 362 E N 1.565 121.758 120.200 -0.012 0.000 2.209 362 E HA -0.189 4.162 4.350 0.000 0.000 0.196 362 E C 1.091 177.684 176.600 -0.011 0.000 0.993 362 E CA 1.643 58.035 56.400 -0.014 0.000 0.819 362 E CB -0.238 29.459 29.700 -0.006 0.000 0.745 362 E HN 0.655 nan 8.360 nan 0.000 0.477 363 D N -1.199 119.207 120.400 0.009 0.000 2.378 363 D HA 0.011 4.652 4.640 0.000 0.000 0.227 363 D C 1.296 177.583 176.300 -0.022 0.000 1.012 363 D CA 0.867 54.874 54.000 0.012 0.000 0.905 363 D CB -0.438 40.401 40.800 0.064 0.000 0.895 363 D HN 0.283 nan 8.370 nan 0.000 0.532 364 G N -0.020 108.747 108.800 -0.055 0.000 2.148 364 G HA2 -0.334 3.626 3.960 0.000 0.000 0.254 364 G HA3 -0.334 3.626 3.960 0.000 0.000 0.254 364 G C 0.266 175.087 174.900 -0.132 0.000 0.981 364 G CA 0.138 45.186 45.100 -0.087 0.000 0.670 364 G HN 0.512 nan 8.290 nan 0.000 0.528 365 R N -1.239 119.150 120.500 -0.186 0.000 2.758 365 R HA 0.684 5.024 4.340 0.000 0.000 0.265 365 R C -0.431 175.592 176.300 -0.462 0.000 1.016 365 R CA -0.781 55.128 56.100 -0.318 0.000 1.040 365 R CB 1.988 32.030 30.300 -0.431 0.000 1.152 365 R HN 0.073 nan 8.270 nan 0.000 0.503 366 V N 2.944 122.597 119.914 -0.434 0.000 2.304 366 V HA 0.169 4.290 4.120 0.000 0.000 0.278 366 V C -0.598 175.319 176.094 -0.296 0.000 1.018 366 V CA -0.685 61.407 62.300 -0.346 0.000 0.814 366 V CB 0.867 32.542 31.823 -0.247 0.000 1.021 366 V HN 0.641 nan 8.190 nan 0.000 0.440 367 H N 4.643 123.690 119.070 -0.038 0.000 3.014 367 H HA 0.221 4.777 4.556 0.000 0.000 0.266 367 H C -0.084 175.217 175.328 -0.045 0.000 1.455 367 H CA -0.438 55.594 56.048 -0.026 0.000 1.402 367 H CB 0.430 30.172 29.762 -0.034 0.000 1.626 367 H HN 0.735 nan 8.280 nan 0.000 0.520 368 D N 1.802 122.226 120.400 0.040 0.000 2.970 368 D HA -0.029 4.611 4.640 0.000 0.000 0.282 368 D C 1.032 177.278 176.300 -0.091 0.000 1.291 368 D CA -0.408 53.576 54.000 -0.026 0.000 0.967 368 D CB 0.344 41.151 40.800 0.012 0.000 1.017 368 D HN 0.401 nan 8.370 nan 0.000 0.512 369 Q N 0.849 120.587 119.800 -0.103 0.000 2.226 369 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 369 Q C 0.802 176.657 176.000 -0.241 0.000 0.975 369 Q CA 1.079 56.792 55.803 -0.148 0.000 0.866 369 Q CB 0.148 28.814 28.738 -0.119 0.000 0.915 369 Q HN 0.203 nan 8.270 nan 0.000 0.440 370 N N 0.608 119.078 118.700 -0.383 0.000 2.149 370 N HA -0.194 4.546 4.740 0.000 0.000 0.188 370 N C 1.626 176.853 175.510 -0.472 0.000 1.019 370 N CA 1.301 53.965 53.050 -0.644 0.000 0.857 370 N CB -0.329 37.285 38.487 -1.455 0.000 0.997 370 N HN 0.281 nan 8.380 nan 0.000 0.426 371 R N 0.644 120.962 120.500 -0.302 0.000 2.090 371 R HA 0.100 4.440 4.340 0.000 0.000 0.228 371 R C 2.133 178.448 176.300 0.024 0.000 1.110 371 R CA 0.666 56.827 56.100 0.102 0.000 0.973 371 R CB -0.171 30.226 30.300 0.162 0.000 0.869 371 R HN 0.148 nan 8.270 nan 0.000 0.440 372 I N 1.214 121.672 120.570 -0.187 0.000 2.163 372 I HA -0.307 3.863 4.170 0.000 0.000 0.243 372 I C 1.589 177.412 176.117 -0.490 0.000 1.085 372 I CA 1.454 62.420 61.300 -0.557 0.000 1.347 372 I CB -0.351 37.235 38.000 -0.690 0.000 1.044 372 I HN 0.239 nan 8.210 nan 0.000 0.408 373 D N -0.115 120.141 120.400 -0.241 0.000 2.144 373 D HA -0.221 4.419 4.640 0.000 0.000 0.200 373 D C 1.914 178.255 176.300 0.069 0.000 0.978 373 D CA 1.288 55.221 54.000 -0.112 0.000 0.833 373 D CB -0.338 40.420 40.800 -0.071 0.000 0.961 373 D HN 0.366 nan 8.370 nan 0.000 0.470 374 Y N 1.701 122.049 120.300 0.079 0.000 2.097 374 Y HA -0.196 4.355 4.550 0.001 0.000 0.282 374 Y C 2.289 178.404 175.900 0.358 0.000 1.152 374 Y CA 1.453 59.730 58.100 0.294 0.000 1.136 374 Y CB -0.462 38.227 38.460 0.381 0.000 0.975 374 Y HN -0.119 nan 8.280 nan 0.000 0.498 375 L N 0.318 121.808 121.223 0.445 0.000 2.046 375 L HA -0.241 4.099 4.340 0.000 0.000 0.208 375 L C 2.651 179.754 176.870 0.388 0.000 1.077 375 L CA 1.865 56.977 54.840 0.454 0.000 0.747 375 L CB -0.687 41.651 42.059 0.465 0.000 0.896 375 L HN 0.170 nan 8.230 nan 0.000 0.432 376 K N 0.428 120.929 120.400 0.168 0.000 2.044 376 K HA -0.249 4.071 4.320 0.000 0.000 0.210 376 K C 2.132 178.862 176.600 0.217 0.000 1.049 376 K CA 1.699 58.156 56.287 0.283 0.000 0.927 376 K CB -0.130 32.421 32.500 0.085 0.000 0.713 376 K HN 0.299 nan 8.250 nan 0.000 0.443 377 A N 0.460 123.356 122.820 0.126 0.000 1.898 377 A HA -0.172 4.149 4.320 0.000 0.000 0.216 377 A C 1.744 179.324 177.584 -0.008 0.000 1.181 377 A CA 1.724 53.777 52.037 0.027 0.000 0.620 377 A CB -0.804 18.162 19.000 -0.057 0.000 0.819 377 A HN 0.459 nan 8.150 nan 0.000 0.442 378 H N -0.419 118.683 119.070 0.054 0.000 2.389 378 H HA 0.052 4.608 4.556 0.000 0.000 0.299 378 H C 1.855 177.300 175.328 0.196 0.000 1.081 378 H CA 1.611 57.733 56.048 0.124 0.000 1.345 378 H CB -0.210 29.649 29.762 0.162 0.000 1.393 378 H HN 0.453 nan 8.280 nan 0.000 0.520 379 I N -0.127 120.623 120.570 0.300 0.000 2.315 379 I HA -0.175 3.995 4.170 0.000 0.000 0.248 379 I C 2.625 178.961 176.117 0.365 0.000 1.117 379 I CA 1.211 62.645 61.300 0.223 0.000 1.404 379 I CB -0.387 37.723 38.000 0.184 0.000 1.071 379 I HN 0.375 nan 8.210 nan 0.000 0.419 380 G N -0.101 108.859 108.800 0.265 0.000 2.422 380 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 380 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 380 G C 1.587 176.633 174.900 0.243 0.000 1.146 380 G CA 0.302 45.532 45.100 0.217 0.000 0.769 380 G HN 0.266 nan 8.290 nan 0.000 0.547 381 Q N 0.505 120.407 119.800 0.170 0.000 2.119 381 Q HA 0.040 4.380 4.340 0.000 0.000 0.201 381 Q C 2.985 179.119 176.000 0.224 0.000 0.972 381 Q CA 1.294 57.180 55.803 0.138 0.000 0.847 381 Q CB -0.676 28.097 28.738 0.059 0.000 0.903 381 Q HN 0.440 nan 8.270 nan 0.000 0.433 382 A N 0.048 123.033 122.820 0.275 0.000 1.908 382 A HA -0.198 4.122 4.320 0.000 0.000 0.218 382 A C 1.896 179.594 177.584 0.190 0.000 1.181 382 A CA 1.398 53.611 52.037 0.293 0.000 0.627 382 A CB -1.135 18.108 19.000 0.405 0.000 0.818 382 A HN 0.547 nan 8.150 nan 0.000 0.445 383 W N 0.885 122.155 121.300 -0.050 0.000 2.338 383 W HA -0.224 4.437 4.660 0.000 0.000 0.304 383 W C 2.227 178.589 176.519 -0.261 0.000 1.212 383 W CA 2.321 59.375 57.345 -0.486 0.000 1.264 383 W CB -0.083 29.070 29.460 -0.511 0.000 1.142 383 W HN 0.310 nan 8.180 nan 0.000 0.512 384 K N 0.166 120.586 120.400 0.033 0.000 2.032 384 K HA -0.232 4.088 4.320 0.000 0.000 0.209 384 K C 2.173 178.714 176.600 -0.099 0.000 1.048 384 K CA 1.910 58.115 56.287 -0.137 0.000 0.927 384 K CB -0.604 31.850 32.500 -0.077 0.000 0.712 384 K HN 0.165 nan 8.250 nan 0.000 0.441 385 A N 1.380 124.267 122.820 0.112 0.000 1.908 385 A HA -0.176 4.145 4.320 0.000 0.000 0.218 385 A C 2.097 179.611 177.584 -0.116 0.000 1.181 385 A CA 1.686 53.766 52.037 0.073 0.000 0.627 385 A CB -0.613 18.416 19.000 0.047 0.000 0.818 385 A HN 0.382 nan 8.150 nan 0.000 0.445 386 I N -0.487 119.943 120.570 -0.233 0.000 2.226 386 I HA -0.264 3.906 4.170 0.000 0.000 0.245 386 I C 2.462 178.347 176.117 -0.387 0.000 1.100 386 I CA 1.155 62.270 61.300 -0.309 0.000 1.374 386 I CB -0.343 37.402 38.000 -0.425 0.000 1.057 386 I HN 0.313 nan 8.210 nan 0.000 0.413 387 Q N 0.813 120.267 119.800 -0.576 0.000 2.226 387 Q HA -0.172 4.169 4.340 0.000 0.000 0.204 387 Q C 1.301 177.129 176.000 -0.287 0.000 0.975 387 Q CA 1.251 56.737 55.803 -0.530 0.000 0.866 387 Q CB -0.416 27.875 28.738 -0.745 0.000 0.915 387 Q HN 0.608 nan 8.270 nan 0.000 0.440 388 E N -0.673 119.405 120.200 -0.203 0.000 2.419 388 E HA 0.264 4.614 4.350 0.000 0.000 0.190 388 E C 0.466 177.000 176.600 -0.110 0.000 1.040 388 E CA 0.256 56.590 56.400 -0.111 0.000 0.900 388 E CB 0.272 29.961 29.700 -0.018 0.000 1.054 388 E HN 0.425 nan 8.360 nan 0.000 0.462 389 G N 0.867 109.587 108.800 -0.133 0.000 2.175 389 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 389 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 389 G C 0.449 175.290 174.900 -0.097 0.000 0.982 389 G CA -0.025 45.010 45.100 -0.108 0.000 0.641 389 G HN 0.191 nan 8.290 nan 0.000 0.527 390 V N 2.687 122.539 119.914 -0.104 0.000 2.529 390 V HA 0.307 4.428 4.120 0.000 0.000 0.292 390 V C -0.766 175.290 176.094 -0.062 0.000 1.028 390 V CA -0.178 62.070 62.300 -0.086 0.000 1.074 390 V CB 1.094 32.865 31.823 -0.087 0.000 0.958 390 V HN 0.272 nan 8.190 nan 0.000 0.481 391 P HA 0.126 nan 4.420 nan 0.000 0.225 391 P C -0.378 176.895 177.300 -0.045 0.000 1.768 391 P CA -0.406 62.672 63.100 -0.036 0.000 0.943 391 P CB 0.193 31.878 31.700 -0.024 0.000 1.936 392 L N 2.080 123.298 121.223 -0.008 0.000 2.456 392 L HA 0.077 4.417 4.340 0.000 0.000 0.277 392 L C 1.232 178.110 176.870 0.013 0.000 1.124 392 L CA 0.680 55.536 54.840 0.027 0.000 0.880 392 L CB 0.322 42.490 42.059 0.181 0.000 1.192 392 L HN -0.100 nan 8.230 nan 0.000 0.463 393 K N 3.854 124.022 120.400 -0.386 0.000 2.393 393 K HA 0.441 4.761 4.320 0.000 0.000 0.193 393 K C 0.538 176.599 176.600 -0.898 0.000 1.026 393 K CA 0.540 56.498 56.287 -0.549 0.000 1.064 393 K CB 0.552 32.598 32.500 -0.756 0.000 0.833 393 K HN 0.764 nan 8.250 nan 0.000 0.521 394 G N 0.115 108.331 108.800 -0.975 0.000 2.466 394 G HA2 0.373 4.333 3.960 0.000 0.000 0.291 394 G HA3 0.373 4.333 3.960 0.000 0.000 0.291 394 G C -2.325 172.348 174.900 -0.378 0.000 1.460 394 G CA -0.717 43.693 45.100 -1.151 0.000 0.791 394 G HN 0.015 nan 8.290 nan 0.000 0.505 395 Y N -0.077 119.905 120.300 -0.530 0.000 2.399 395 Y HA 0.724 5.274 4.550 0.001 0.000 0.327 395 Y C -2.056 173.823 175.900 -0.035 0.000 1.111 395 Y CA -1.471 56.634 58.100 0.007 0.000 1.047 395 Y CB 1.569 40.135 38.460 0.177 0.000 1.259 395 Y HN 0.478 nan 8.280 nan 0.000 0.434 396 F N 5.569 125.312 119.950 -0.345 0.000 2.467 396 F HA 0.579 5.106 4.527 0.001 0.000 0.336 396 F C -0.452 175.158 175.800 -0.317 0.000 1.123 396 F CA -1.153 56.735 58.000 -0.186 0.000 0.964 396 F CB 1.725 40.654 39.000 -0.118 0.000 1.136 396 F HN 0.231 nan 8.300 nan 0.000 0.447 397 V N 3.513 123.414 119.914 -0.022 0.000 2.530 397 V HA -0.009 4.111 4.120 0.000 0.000 0.282 397 V C -0.324 175.845 176.094 0.125 0.000 1.048 397 V CA -0.667 61.604 62.300 -0.047 0.000 0.997 397 V CB 0.942 32.637 31.823 -0.214 0.000 0.987 397 V HN 0.737 nan 8.190 nan 0.000 0.477 398 W N 5.415 126.743 121.300 0.048 0.000 2.316 398 W HA 0.562 5.222 4.660 0.000 0.000 0.308 398 W C -0.047 176.587 176.519 0.192 0.000 1.106 398 W CA -0.066 57.348 57.345 0.114 0.000 1.262 398 W CB 1.601 31.155 29.460 0.158 0.000 1.233 398 W HN 0.626 nan 8.180 nan 0.000 0.447 399 S N 4.201 119.730 115.700 -0.286 0.000 2.667 399 S HA 0.289 4.759 4.470 0.000 0.000 0.292 399 S C 0.452 174.870 174.600 -0.304 0.000 1.126 399 S CA -0.719 57.031 58.200 -0.751 0.000 0.881 399 S CB 1.502 63.861 63.200 -1.402 0.000 1.132 399 S HN 0.527 nan 8.310 nan 0.000 0.492 400 L N 2.484 123.559 121.223 -0.246 0.000 2.013 400 L HA 0.246 4.586 4.340 0.000 0.000 0.212 400 L C -0.064 176.724 176.870 -0.136 0.000 1.073 400 L CA 2.014 56.778 54.840 -0.126 0.000 0.753 400 L CB -0.498 41.506 42.059 -0.091 0.000 0.890 400 L HN 0.635 nan 8.230 nan 0.000 0.432 401 L N -0.206 120.905 121.223 -0.187 0.000 2.362 401 L HA 0.365 4.706 4.340 0.000 0.000 0.271 401 L C -0.558 176.250 176.870 -0.103 0.000 1.002 401 L CA -1.277 53.486 54.840 -0.128 0.000 0.818 401 L CB 1.366 43.362 42.059 -0.105 0.000 1.298 401 L HN -0.133 nan 8.230 nan 0.000 0.420 402 D N 2.977 123.339 120.400 -0.064 0.000 2.506 402 D HA 0.101 4.741 4.640 0.000 0.000 0.234 402 D C -0.334 176.051 176.300 0.141 0.000 1.143 402 D CA 0.720 54.732 54.000 0.021 0.000 0.871 402 D CB 0.381 41.111 40.800 -0.117 0.000 1.190 402 D HN 0.708 nan 8.370 nan 0.000 0.459 403 N N -0.203 118.647 118.700 0.249 0.000 3.308 403 N HA 0.129 4.869 4.740 0.000 0.000 0.276 403 N C -1.168 174.444 175.510 0.171 0.000 1.533 403 N CA -0.807 52.399 53.050 0.260 0.000 0.878 403 N CB 0.513 39.030 38.487 0.050 0.000 1.566 403 N HN 0.216 nan 8.380 nan 0.000 0.546 404 F N 1.559 121.388 119.950 -0.201 0.000 2.487 404 F HA 0.148 4.675 4.527 -0.000 0.000 0.364 404 F C 0.753 176.141 175.800 -0.687 0.000 1.126 404 F CA -0.089 57.465 58.000 -0.744 0.000 1.135 404 F CB 0.384 38.937 39.000 -0.744 0.000 1.127 404 F HN 0.585 nan 8.300 nan 0.000 0.559 405 E N 7.255 126.927 120.200 -0.880 0.000 2.325 405 E HA 0.186 4.537 4.350 0.000 0.000 0.295 405 E C -0.280 175.928 176.600 -0.652 0.000 1.461 405 E CA -0.085 55.949 56.400 -0.611 0.000 1.698 405 E CB -0.486 29.131 29.700 -0.138 0.000 1.496 405 E HN 0.736 nan 8.360 nan 0.000 0.474 406 W N 0.565 121.277 121.300 -0.981 0.000 2.152 406 W HA -0.469 4.191 4.660 -0.000 0.000 0.285 406 W C 1.745 178.032 176.519 -0.387 0.000 1.275 406 W CA 0.728 57.632 57.345 -0.735 0.000 1.220 406 W CB -1.648 27.578 29.460 -0.390 0.000 0.889 406 W HN 0.296 nan 8.180 nan 0.000 0.529 407 A N 0.165 123.247 122.820 0.438 0.000 2.172 407 A HA -0.107 4.213 4.320 0.000 0.000 0.216 407 A C 1.533 179.192 177.584 0.126 0.000 1.154 407 A CA 1.844 54.127 52.037 0.410 0.000 0.701 407 A CB -0.567 18.756 19.000 0.538 0.000 0.789 407 A HN 0.469 nan 8.150 nan 0.000 0.465 408 E N -0.473 119.727 120.200 -0.001 0.000 2.478 408 E HA 0.213 4.563 4.350 0.000 0.000 0.194 408 E C 1.441 177.907 176.600 -0.224 0.000 1.045 408 E CA 0.555 56.909 56.400 -0.077 0.000 0.868 408 E CB -0.391 29.279 29.700 -0.051 0.000 0.885 408 E HN 0.632 nan 8.360 nan 0.000 0.505 409 G N 1.417 109.910 108.800 -0.512 0.000 2.564 409 G HA2 -0.356 3.604 3.960 0.000 0.000 0.273 409 G HA3 -0.356 3.604 3.960 0.000 0.000 0.273 409 G C 0.355 174.854 174.900 -0.668 0.000 1.242 409 G CA 0.415 45.099 45.100 -0.693 0.000 0.951 409 G HN 0.299 nan 8.290 nan 0.000 0.564 410 Y N 1.733 121.948 120.300 -0.140 0.000 2.529 410 Y HA 0.204 4.755 4.550 0.000 0.000 0.290 410 Y C 3.013 178.883 175.900 -0.051 0.000 1.177 410 Y CA 1.322 59.330 58.100 -0.154 0.000 1.305 410 Y CB -0.026 38.206 38.460 -0.380 0.000 1.047 410 Y HN 0.619 nan 8.280 nan 0.000 0.522 411 S N -0.863 114.850 115.700 0.023 0.000 2.507 411 S HA -0.033 4.437 4.470 0.000 0.000 0.235 411 S C 0.532 175.128 174.600 -0.007 0.000 0.988 411 S CA 0.453 58.667 58.200 0.024 0.000 0.944 411 S CB -0.087 63.108 63.200 -0.008 0.000 0.762 411 S HN -0.004 nan 8.310 nan 0.000 0.526 412 K N 1.943 122.332 120.400 -0.019 0.000 2.450 412 K HA 0.410 4.730 4.320 0.000 0.000 0.257 412 K C -0.922 175.697 176.600 0.031 0.000 0.953 412 K CA -0.168 56.084 56.287 -0.059 0.000 0.844 412 K CB 1.672 34.130 32.500 -0.070 0.000 1.103 412 K HN 0.274 nan 8.250 nan 0.000 0.429 413 R N 2.558 123.025 120.500 -0.055 0.000 2.229 413 R HA 0.336 4.676 4.340 0.000 0.000 0.332 413 R C 0.108 176.367 176.300 -0.070 0.000 0.989 413 R CA -0.270 55.842 56.100 0.020 0.000 0.842 413 R CB 0.487 30.790 30.300 0.004 0.000 1.119 413 R HN 0.472 nan 8.270 nan 0.000 0.456 414 F N 0.334 120.305 119.950 0.035 0.000 2.678 414 F HA 0.232 4.759 4.527 0.000 0.000 0.305 414 F C 1.597 177.399 175.800 0.002 0.000 1.090 414 F CA -0.378 57.664 58.000 0.070 0.000 1.272 414 F CB 0.821 39.981 39.000 0.267 0.000 1.060 414 F HN 0.611 nan 8.300 nan 0.000 0.576 415 G N 0.938 109.804 108.800 0.110 0.000 2.569 415 G HA2 0.288 4.248 3.960 0.000 0.000 0.249 415 G HA3 0.288 4.248 3.960 0.000 0.000 0.249 415 G C 1.036 175.960 174.900 0.039 0.000 1.216 415 G CA -0.390 44.719 45.100 0.014 0.000 0.845 415 G HN 0.421 nan 8.290 nan 0.000 0.568 416 I N -1.670 118.905 120.570 0.009 0.000 3.684 416 I HA 0.299 4.469 4.170 0.000 0.000 0.304 416 I C -0.317 175.791 176.117 -0.015 0.000 1.278 416 I CA -0.079 61.234 61.300 0.022 0.000 1.272 416 I CB 0.070 38.090 38.000 0.034 0.000 1.029 416 I HN -0.005 nan 8.210 nan 0.000 0.458 417 V N 1.142 121.042 119.914 -0.023 0.000 2.531 417 V HA 0.298 4.418 4.120 0.000 0.000 0.301 417 V C -0.905 175.193 176.094 0.007 0.000 1.034 417 V CA -0.713 61.571 62.300 -0.027 0.000 0.865 417 V CB 1.538 33.324 31.823 -0.062 0.000 0.995 417 V HN 0.197 nan 8.190 nan 0.000 0.424 418 Y N 4.635 124.875 120.300 -0.100 0.000 2.309 418 Y HA 0.554 5.104 4.550 0.001 0.000 0.327 418 Y C -0.144 175.652 175.900 -0.174 0.000 1.172 418 Y CA 0.040 58.069 58.100 -0.118 0.000 1.280 418 Y CB 1.368 39.764 38.460 -0.106 0.000 1.234 418 Y HN 0.410 nan 8.280 nan 0.000 0.512 419 V N 6.282 125.793 119.914 -0.672 0.000 2.409 419 V HA 0.144 4.265 4.120 0.000 0.000 0.291 419 V C -0.689 174.837 176.094 -0.946 0.000 1.020 419 V CA -1.037 60.879 62.300 -0.641 0.000 0.848 419 V CB 1.493 32.910 31.823 -0.677 0.000 0.990 419 V HN 0.722 nan 8.190 nan 0.000 0.430 420 D N 3.563 123.730 120.400 -0.389 0.000 2.365 420 D HA 0.155 4.795 4.640 0.000 0.000 0.237 420 D C 0.360 176.494 176.300 -0.277 0.000 1.190 420 D CA -0.073 53.804 54.000 -0.206 0.000 0.867 420 D CB 0.957 41.791 40.800 0.056 0.000 1.050 420 D HN 0.493 nan 8.370 nan 0.000 0.491 421 Y N 1.630 121.857 120.300 -0.121 0.000 2.509 421 Y HA -0.145 4.406 4.550 0.001 0.000 0.293 421 Y C 2.638 178.474 175.900 -0.106 0.000 1.133 421 Y CA 0.912 58.917 58.100 -0.159 0.000 1.283 421 Y CB -0.283 38.023 38.460 -0.256 0.000 1.001 421 Y HN 0.448 nan 8.280 nan 0.000 0.555 422 S N -1.289 114.444 115.700 0.055 0.000 2.428 422 S HA -0.127 4.343 4.470 0.000 0.000 0.230 422 S C 1.716 176.322 174.600 0.011 0.000 1.014 422 S CA 1.452 59.670 58.200 0.030 0.000 0.957 422 S CB -0.738 62.480 63.200 0.031 0.000 0.784 422 S HN 0.506 nan 8.310 nan 0.000 0.499 423 T N -3.830 110.723 114.554 -0.002 0.000 3.004 423 T HA 0.292 4.642 4.350 0.000 0.000 0.266 423 T C 0.488 175.175 174.700 -0.021 0.000 0.986 423 T CA 0.126 62.221 62.100 -0.010 0.000 0.902 423 T CB 0.121 68.983 68.868 -0.009 0.000 1.118 423 T HN 0.146 nan 8.240 nan 0.000 0.522 424 Q N 0.224 120.002 119.800 -0.037 0.000 2.416 424 Q HA -0.172 4.168 4.340 0.000 0.000 0.235 424 Q C 0.111 176.074 176.000 -0.061 0.000 0.773 424 Q CA 1.041 56.813 55.803 -0.052 0.000 1.286 424 Q CB -1.730 26.995 28.738 -0.021 0.000 1.556 424 Q HN 0.807 nan 8.270 nan 0.000 0.650 425 K N 1.294 121.664 120.400 -0.049 0.000 2.448 425 K HA 0.185 4.506 4.320 0.000 0.000 0.278 425 K C -0.186 176.391 176.600 -0.037 0.000 1.009 425 K CA 0.117 56.384 56.287 -0.034 0.000 0.995 425 K CB 0.505 32.998 32.500 -0.013 0.000 0.917 425 K HN -0.094 nan 8.250 nan 0.000 0.481 426 R N 3.620 124.101 120.500 -0.032 0.000 2.312 426 R HA 0.425 4.766 4.340 0.000 0.000 0.311 426 R C -0.720 175.582 176.300 0.003 0.000 1.004 426 R CA -0.251 55.834 56.100 -0.025 0.000 0.902 426 R CB 0.910 31.184 30.300 -0.044 0.000 1.073 426 R HN 0.532 nan 8.270 nan 0.000 0.457 427 I N 2.961 123.554 120.570 0.039 0.000 2.448 427 I HA 0.223 4.394 4.170 0.000 0.000 0.281 427 I C -0.499 175.616 176.117 -0.002 0.000 1.027 427 I CA -1.088 60.223 61.300 0.018 0.000 1.111 427 I CB 1.944 39.936 38.000 -0.014 0.000 1.236 427 I HN 0.208 nan 8.210 nan 0.000 0.452 428 V N 7.034 126.919 119.914 -0.050 0.000 2.540 428 V HA -0.003 4.117 4.120 0.000 0.000 0.297 428 V C 0.765 176.778 176.094 -0.134 0.000 1.024 428 V CA 0.031 62.222 62.300 -0.181 0.000 1.105 428 V CB -0.043 31.497 31.823 -0.471 0.000 0.938 428 V HN 0.655 nan 8.190 nan 0.000 0.482 429 K N 3.382 123.721 120.400 -0.101 0.000 2.138 429 K HA 0.168 4.488 4.320 0.000 0.000 0.251 429 K C 0.684 177.300 176.600 0.027 0.000 1.015 429 K CA -0.710 55.562 56.287 -0.026 0.000 0.917 429 K CB 0.453 32.966 32.500 0.022 0.000 1.021 429 K HN 0.519 nan 8.250 nan 0.000 0.485 430 D N 0.678 121.146 120.400 0.115 0.000 2.133 430 D HA -0.187 4.454 4.640 0.000 0.000 0.195 430 D C 1.902 178.346 176.300 0.242 0.000 0.997 430 D CA 1.924 56.068 54.000 0.241 0.000 0.840 430 D CB -0.307 40.622 40.800 0.215 0.000 0.947 430 D HN 0.572 nan 8.370 nan 0.000 0.452 431 S N -0.284 115.515 115.700 0.164 0.000 2.383 431 S HA -0.117 4.354 4.470 0.000 0.000 0.229 431 S C 2.262 177.045 174.600 0.306 0.000 1.030 431 S CA 1.317 59.660 58.200 0.239 0.000 1.002 431 S CB -1.022 62.270 63.200 0.153 0.000 0.829 431 S HN 0.298 nan 8.310 nan 0.000 0.467 432 G N 0.548 109.411 108.800 0.105 0.000 2.421 432 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 432 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 432 G C 1.196 176.094 174.900 -0.003 0.000 1.171 432 G CA 0.942 46.039 45.100 -0.004 0.000 0.775 432 G HN 0.591 nan 8.290 nan 0.000 0.543 433 Y N -1.084 119.311 120.300 0.158 0.000 2.242 433 Y HA 0.008 4.559 4.550 0.000 0.000 0.291 433 Y C 2.437 178.416 175.900 0.132 0.000 1.137 433 Y CA 0.464 58.629 58.100 0.108 0.000 1.181 433 Y CB -0.688 37.824 38.460 0.086 0.000 0.989 433 Y HN 0.403 nan 8.280 nan 0.000 0.527 434 W N -0.401 121.007 121.300 0.179 0.000 2.335 434 W HA -0.329 4.331 4.660 0.000 0.000 0.311 434 W C 2.307 178.880 176.519 0.090 0.000 1.213 434 W CA 2.010 59.423 57.345 0.113 0.000 1.274 434 W CB -0.949 28.580 29.460 0.114 0.000 1.148 434 W HN 0.163 nan 8.180 nan 0.000 0.498 435 Y N 0.954 121.278 120.300 0.040 0.000 2.242 435 Y HA -0.180 4.371 4.550 0.001 0.000 0.291 435 Y C 2.821 178.513 175.900 -0.347 0.000 1.137 435 Y CA 1.959 59.904 58.100 -0.258 0.000 1.181 435 Y CB -1.185 37.321 38.460 0.076 0.000 0.989 435 Y HN 0.019 nan 8.280 nan 0.000 0.527 436 S N 0.144 115.732 115.700 -0.186 0.000 2.374 436 S HA -0.233 4.237 4.470 0.000 0.000 0.227 436 S C 1.974 176.365 174.600 -0.349 0.000 1.037 436 S CA 1.859 59.916 58.200 -0.238 0.000 1.024 436 S CB -0.403 62.773 63.200 -0.040 0.000 0.861 436 S HN 0.601 nan 8.310 nan 0.000 0.456 437 N N 0.808 119.306 118.700 -0.336 0.000 2.188 437 N HA -0.035 4.706 4.740 0.000 0.000 0.184 437 N C 1.783 176.953 175.510 -0.566 0.000 1.018 437 N CA 1.300 54.126 53.050 -0.373 0.000 0.858 437 N CB -0.768 37.539 38.487 -0.301 0.000 0.989 437 N HN 0.290 nan 8.380 nan 0.000 0.426 438 V N 0.830 120.232 119.914 -0.852 0.000 2.287 438 V HA -0.178 3.942 4.120 0.000 0.000 0.248 438 V C 2.419 177.824 176.094 -1.148 0.000 1.053 438 V CA 1.213 62.886 62.300 -1.045 0.000 1.027 438 V CB -0.503 30.522 31.823 -1.330 0.000 0.646 438 V HN 0.060 nan 8.190 nan 0.000 0.447 439 V N -0.073 119.127 119.914 -1.190 0.000 2.343 439 V HA -0.296 3.824 4.120 0.000 0.000 0.247 439 V C 2.400 178.174 176.094 -0.533 0.000 1.051 439 V CA 2.378 64.035 62.300 -1.072 0.000 1.036 439 V CB -0.724 30.647 31.823 -0.753 0.000 0.654 439 V HN 0.566 nan 8.190 nan 0.000 0.451 440 K N 0.515 120.671 120.400 -0.407 0.000 2.063 440 K HA -0.211 4.110 4.320 0.000 0.000 0.208 440 K C 1.715 178.203 176.600 -0.188 0.000 1.048 440 K CA 1.962 58.110 56.287 -0.232 0.000 0.928 440 K CB -0.154 32.227 32.500 -0.197 0.000 0.713 440 K HN 0.434 nan 8.250 nan 0.000 0.442 441 N N 1.181 119.733 118.700 -0.247 0.000 2.461 441 N HA -0.092 4.648 4.740 0.000 0.000 0.188 441 N C -0.163 175.285 175.510 -0.103 0.000 1.134 441 N CA 0.430 53.380 53.050 -0.166 0.000 0.878 441 N CB -0.158 38.213 38.487 -0.194 0.000 0.972 441 N HN 0.263 nan 8.380 nan 0.000 0.456 442 N N 0.280 118.902 118.700 -0.130 0.000 2.727 442 N HA -0.186 4.554 4.740 0.000 0.000 0.249 442 N C 0.101 175.736 175.510 0.209 0.000 1.048 442 N CA 1.146 54.278 53.050 0.136 0.000 0.714 442 N CB -1.097 37.553 38.487 0.270 0.000 0.959 442 N HN 0.550 nan 8.380 nan 0.000 0.544 443 G N -2.051 106.684 108.800 -0.108 0.000 2.350 443 G HA2 0.277 4.237 3.960 0.000 0.000 0.276 443 G HA3 0.277 4.237 3.960 0.000 0.000 0.276 443 G C -1.532 173.264 174.900 -0.174 0.000 1.313 443 G CA -0.449 44.678 45.100 0.044 0.000 0.903 443 G HN 0.258 nan 8.290 nan 0.000 0.490 444 L N 1.080 122.254 121.223 -0.082 0.000 2.331 444 L HA 0.717 5.057 4.340 0.000 0.000 0.275 444 L C 0.431 177.229 176.870 -0.121 0.000 1.022 444 L CA -0.797 53.978 54.840 -0.108 0.000 0.812 444 L CB 1.809 43.847 42.059 -0.035 0.000 1.257 444 L HN 0.958 nan 8.230 nan 0.000 0.435 445 E N 0.000 120.148 120.200 -0.087 0.000 2.725 445 E HA 0.000 4.350 4.350 0.000 0.000 0.291 445 E CA 0.000 56.352 56.400 -0.079 0.000 0.976 445 E CB 0.000 29.653 29.700 -0.078 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440