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 2j7g_1_B 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 DPDAXAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.839 176.094 -0.425 0.000 1.182 3 V CA 0.000 62.159 62.300 -0.235 0.000 1.235 3 V CB 0.000 31.735 31.823 -0.146 0.000 1.184 4 K N 3.533 123.605 120.400 -0.546 0.000 2.575 4 K HA 0.550 4.851 4.320 -0.032 0.000 0.236 4 K C -0.732 175.544 176.600 -0.540 0.000 0.976 4 K CA -0.658 54.960 56.287 -1.115 0.000 0.985 4 K CB 1.919 33.462 32.500 -1.595 0.000 1.198 4 K HN 0.667 nan 8.250 nan 0.000 0.464 5 K N 2.206 122.520 120.400 -0.143 0.000 2.143 5 K HA 0.365 4.666 4.320 -0.032 0.000 0.272 5 K C -0.409 176.373 176.600 0.303 0.000 1.001 5 K CA -0.505 55.874 56.287 0.153 0.000 0.915 5 K CB 0.804 33.380 32.500 0.127 0.000 1.047 5 K HN 0.210 nan 8.250 nan 0.000 0.458 6 F N 2.082 122.128 119.950 0.161 0.000 2.380 6 F HA 0.300 4.803 4.527 -0.039 0.000 0.321 6 F C -1.468 174.343 175.800 0.019 0.000 1.103 6 F CA -2.058 55.943 58.000 0.001 0.000 1.067 6 F CB 0.035 38.794 39.000 -0.402 0.000 1.265 6 F HN 0.369 nan 8.300 nan 0.000 0.517 7 P HA 0.105 nan 4.420 nan 0.000 0.267 7 P C -0.527 176.898 177.300 0.209 0.000 1.195 7 P CA 0.174 63.362 63.100 0.147 0.000 0.773 7 P CB 0.070 31.863 31.700 0.154 0.000 0.837 8 E N 0.942 121.234 120.200 0.153 0.000 2.392 8 E HA 0.402 4.733 4.350 -0.032 0.000 0.264 8 E C 1.371 178.064 176.600 0.155 0.000 1.024 8 E CA -0.041 56.449 56.400 0.150 0.000 0.903 8 E CB -0.657 nan 29.700 nan 0.000 0.963 8 E HN 0.900 nan 8.360 nan 0.000 0.432 9 G N 0.679 109.573 108.800 0.156 0.000 2.184 9 G HA2 -0.227 3.714 3.960 -0.032 0.000 0.264 9 G HA3 -0.227 3.714 3.960 -0.032 0.000 0.264 9 G C 0.272 175.242 174.900 0.118 0.000 0.975 9 G CA 0.202 45.376 45.100 0.125 0.000 0.642 9 G HN 1.167 nan 8.290 nan 0.000 0.536 10 F N 0.219 120.163 119.950 -0.010 0.000 2.629 10 F HA 0.429 4.939 4.527 -0.030 0.000 0.369 10 F C 0.650 176.301 175.800 -0.249 0.000 1.125 10 F CA -0.246 57.659 58.000 -0.158 0.000 1.330 10 F CB 0.466 39.335 39.000 -0.218 0.000 1.071 10 F HN 0.096 nan 8.300 nan 0.000 0.595 11 L N 7.190 127.878 121.223 -0.892 0.000 2.265 11 L HA 0.311 4.632 4.340 -0.032 0.000 0.289 11 L C -1.586 174.798 176.870 -0.810 0.000 1.033 11 L CA -0.269 54.214 54.840 -0.594 0.000 0.814 11 L CB 0.334 42.172 42.059 -0.368 0.000 1.203 11 L HN 0.536 nan 8.230 nan 0.000 0.423 12 W N 4.556 125.681 121.300 -0.292 0.000 2.391 12 W HA 0.707 5.352 4.660 -0.024 0.000 0.311 12 W C 0.584 176.922 176.519 -0.302 0.000 1.087 12 W CA -0.374 56.844 57.345 -0.211 0.000 1.209 12 W CB 1.766 31.129 29.460 -0.162 0.000 1.273 12 W HN 0.688 nan 8.180 nan 0.000 0.482 13 G N 0.961 109.633 108.800 -0.213 0.000 2.798 13 G HA2 0.747 4.688 3.960 -0.032 0.000 0.286 13 G HA3 0.747 4.688 3.960 -0.032 0.000 0.286 13 G C -1.340 173.627 174.900 0.112 0.000 1.389 13 G CA -0.932 43.949 45.100 -0.366 0.000 0.894 13 G HN 0.658 nan 8.290 nan 0.000 0.488 14 V N -3.176 116.916 119.914 0.297 0.000 2.962 14 V HA 0.974 5.075 4.120 -0.032 0.000 0.313 14 V C -0.110 176.255 176.094 0.451 0.000 1.099 14 V CA -0.801 61.689 62.300 0.317 0.000 0.971 14 V CB 1.335 33.280 31.823 0.203 0.000 1.028 14 V HN 1.768 nan 8.190 nan 0.000 0.430 15 A N 2.188 125.157 122.820 0.248 0.000 2.401 15 A HA 1.032 5.333 4.320 -0.032 0.000 0.310 15 A C -0.057 177.406 177.584 -0.201 0.000 1.075 15 A CA -0.007 52.124 52.037 0.157 0.000 0.746 15 A CB 1.904 21.096 19.000 0.319 0.000 1.277 15 A HN 1.898 nan 8.150 nan 0.000 0.425 16 T N -1.860 112.619 114.554 -0.124 0.000 2.778 16 T HA 0.892 5.223 4.350 -0.032 0.000 0.293 16 T C -0.432 174.257 174.700 -0.017 0.000 1.144 16 T CA -0.187 61.735 62.100 -0.297 0.000 1.010 16 T CB 1.571 70.373 68.868 -0.109 0.000 1.325 16 T HN 2.145 nan 8.240 nan 0.000 0.515 17 A N 0.509 123.299 122.820 -0.050 0.000 2.475 17 A HA 0.729 5.030 4.320 -0.032 0.000 0.301 17 A C 1.199 178.769 177.584 -0.023 0.000 1.059 17 A CA -0.120 51.795 52.037 -0.203 0.000 0.710 17 A CB 1.413 19.956 19.000 -0.762 0.000 1.288 17 A HN 1.507 nan 8.150 nan 0.000 0.408 18 S N 1.342 117.113 115.700 0.119 0.000 2.377 18 S HA -0.326 4.125 4.470 -0.032 0.000 0.224 18 S C 1.683 176.405 174.600 0.203 0.000 1.042 18 S CA 2.286 60.646 58.200 0.267 0.000 1.086 18 S CB -1.003 62.440 63.200 0.405 0.000 0.995 18 S HN 1.022 nan 8.310 nan 0.000 0.428 19 Y N 2.739 123.098 120.300 0.098 0.000 2.333 19 Y HA -0.064 4.467 4.550 -0.032 0.000 0.290 19 Y C 2.671 178.482 175.900 -0.149 0.000 1.144 19 Y CA 1.716 59.829 58.100 0.020 0.000 1.228 19 Y CB -0.432 38.096 38.460 0.112 0.000 0.985 19 Y HN 0.428 nan 8.280 nan 0.000 0.542 20 Q N -0.612 119.081 119.800 -0.180 0.000 2.311 20 Q HA -0.028 4.293 4.340 -0.032 0.000 0.203 20 Q C 1.870 177.802 176.000 -0.114 0.000 0.954 20 Q CA 1.633 57.278 55.803 -0.263 0.000 0.885 20 Q CB 0.120 28.657 28.738 -0.335 0.000 0.963 20 Q HN 0.757 nan 8.270 nan 0.000 0.471 21 I N -4.421 116.107 120.570 -0.070 0.000 4.471 21 I HA 0.168 4.319 4.170 -0.032 0.000 0.326 21 I C 1.462 177.633 176.117 0.091 0.000 1.300 21 I CA 0.013 61.319 61.300 0.009 0.000 1.237 21 I CB 0.266 38.229 38.000 -0.061 0.000 1.195 21 I HN -0.127 nan 8.210 nan 0.000 0.427 22 E N 2.466 122.715 120.200 0.082 0.000 2.046 22 E HA 0.185 4.516 4.350 -0.032 0.000 0.190 22 E C 1.403 178.051 176.600 0.081 0.000 0.982 22 E CA 0.926 57.440 56.400 0.190 0.000 0.800 22 E CB -0.208 29.623 29.700 0.218 0.000 0.756 22 E HN 0.632 nan 8.360 nan 0.000 0.449 23 G N 0.694 109.445 108.800 -0.081 0.000 2.749 23 G HA2 -0.336 3.605 3.960 -0.032 0.000 0.242 23 G HA3 -0.336 3.605 3.960 -0.032 0.000 0.242 23 G C 0.102 174.898 174.900 -0.172 0.000 1.364 23 G CA -0.142 44.886 45.100 -0.120 0.000 0.888 23 G HN 0.313 nan 8.290 nan 0.000 0.566 24 S N -0.191 115.407 115.700 -0.171 0.000 3.477 24 S HA -0.168 4.283 4.470 -0.032 0.000 0.371 24 S C -0.367 174.012 174.600 -0.369 0.000 0.965 24 S CA 1.372 59.396 58.200 -0.294 0.000 1.239 24 S CB -0.790 62.138 63.200 -0.453 0.000 0.918 24 S HN 0.992 nan 8.310 nan 0.000 0.498 25 P HA -0.044 nan 4.420 nan 0.000 0.220 25 P C 0.903 178.101 177.300 -0.171 0.000 1.148 25 P CA 0.969 64.010 63.100 -0.097 0.000 0.803 25 P CB 0.051 31.817 31.700 0.111 0.000 0.782 26 L N -1.772 119.332 121.223 -0.199 0.000 2.693 26 L HA 0.339 4.660 4.340 -0.032 0.000 0.235 26 L C 1.164 177.934 176.870 -0.166 0.000 1.127 26 L CA -0.565 54.162 54.840 -0.188 0.000 0.914 26 L CB -0.187 41.754 42.059 -0.197 0.000 1.193 26 L HN -0.181 nan 8.230 nan 0.000 0.502 27 A N 0.088 122.764 122.820 -0.240 0.000 2.483 27 A HA 0.111 4.412 4.320 -0.032 0.000 0.238 27 A C 0.495 178.004 177.584 -0.124 0.000 1.070 27 A CA 0.038 51.955 52.037 -0.201 0.000 0.770 27 A CB -0.022 18.781 19.000 -0.328 0.000 1.008 27 A HN 0.514 nan 8.150 nan 0.000 0.497 28 D N 0.501 120.887 120.400 -0.024 0.000 2.723 28 D HA -0.192 4.429 4.640 -0.032 0.000 0.236 28 D C 0.960 177.277 176.300 0.028 0.000 1.138 28 D CA 2.242 56.263 54.000 0.035 0.000 0.676 28 D CB -1.512 39.356 40.800 0.112 0.000 1.069 28 D HN 1.974 nan 8.370 nan 0.000 0.430 29 G N -1.366 107.435 108.800 0.002 0.000 2.159 29 G HA2 -0.138 3.803 3.960 -0.032 0.000 0.256 29 G HA3 -0.138 3.803 3.960 -0.032 0.000 0.256 29 G C 0.508 175.412 174.900 0.007 0.000 0.977 29 G CA 0.679 45.784 45.100 0.009 0.000 0.652 29 G HN 1.232 nan 8.290 nan 0.000 0.531 30 A N 0.311 123.123 122.820 -0.013 0.000 2.477 30 A HA 0.668 4.969 4.320 -0.032 0.000 0.246 30 A C 1.205 178.771 177.584 -0.029 0.000 1.078 30 A CA 0.922 52.957 52.037 -0.003 0.000 0.770 30 A CB 0.435 19.417 19.000 -0.029 0.000 1.011 30 A HN 1.770 nan 8.150 nan 0.000 0.494 31 G N 1.407 110.204 108.800 -0.005 0.000 2.539 31 G HA2 0.467 4.408 3.960 -0.032 0.000 0.258 31 G HA3 0.467 4.408 3.960 -0.032 0.000 0.258 31 G C 0.272 175.146 174.900 -0.043 0.000 1.202 31 G CA -0.797 44.288 45.100 -0.026 0.000 0.851 31 G HN 0.763 nan 8.290 nan 0.000 0.556 32 M N 1.066 120.622 119.600 -0.075 0.000 2.252 32 M HA 0.151 4.612 4.480 -0.032 0.000 0.333 32 M C 1.034 177.370 176.300 0.061 0.000 1.111 32 M CA 0.134 55.371 55.300 -0.106 0.000 1.140 32 M CB 0.736 33.232 32.600 -0.174 0.000 1.538 32 M HN 0.643 nan 8.290 nan 0.000 0.448 33 S N 2.317 118.090 115.700 0.122 0.000 2.722 33 S HA 0.470 4.920 4.470 -0.032 0.000 0.292 33 S C 0.883 175.622 174.600 0.231 0.000 1.135 33 S CA -0.998 57.318 58.200 0.193 0.000 1.003 33 S CB 0.817 64.156 63.200 0.233 0.000 1.067 33 S HN 0.786 nan 8.310 nan 0.000 0.546 34 I N -2.968 117.739 120.570 0.229 0.000 2.614 34 I HA 0.105 4.256 4.170 -0.032 0.000 0.258 34 I C 1.587 177.723 176.117 0.032 0.000 1.189 34 I CA 0.712 62.116 61.300 0.173 0.000 1.462 34 I CB -0.345 37.703 38.000 0.079 0.000 1.092 34 I HN 0.627 nan 8.210 nan 0.000 0.442 35 W N 0.998 122.296 121.300 -0.003 0.000 2.518 35 W HA -0.034 4.608 4.660 -0.031 0.000 0.273 35 W C 2.659 179.116 176.519 -0.104 0.000 1.247 35 W CA 1.450 58.705 57.345 -0.150 0.000 1.288 35 W CB -0.306 28.829 29.460 -0.542 0.000 1.107 35 W HN 0.287 nan 8.180 nan 0.000 0.586 36 H N -0.093 119.030 119.070 0.088 0.000 2.293 36 H HA -0.196 4.340 4.556 -0.032 0.000 0.300 36 H C 2.444 177.909 175.328 0.229 0.000 1.082 36 H CA 3.149 59.356 56.048 0.265 0.000 1.308 36 H CB -0.355 29.525 29.762 0.196 0.000 1.375 36 H HN -0.012 nan 8.280 nan 0.000 0.495 37 T N -2.069 112.557 114.554 0.120 0.000 2.821 37 T HA -0.194 4.137 4.350 -0.032 0.000 0.267 37 T C 2.001 176.723 174.700 0.038 0.000 1.046 37 T CA 1.202 63.280 62.100 -0.036 0.000 1.139 37 T CB -0.853 67.856 68.868 -0.264 0.000 0.871 37 T HN 0.322 nan 8.240 nan 0.000 0.454 38 F N 3.256 123.146 119.950 -0.099 0.000 2.102 38 F HA -0.065 4.443 4.527 -0.032 0.000 0.298 38 F C 2.728 178.491 175.800 -0.062 0.000 1.105 38 F CA 1.739 59.636 58.000 -0.171 0.000 1.239 38 F CB -0.507 38.201 39.000 -0.486 0.000 0.991 38 F HN 0.342 nan 8.300 nan 0.000 0.474 39 S N -1.606 114.164 115.700 0.117 0.000 2.453 39 S HA -0.167 4.284 4.470 -0.032 0.000 0.231 39 S C 1.748 176.257 174.600 -0.151 0.000 1.005 39 S CA 1.004 59.255 58.200 0.085 0.000 0.949 39 S CB -0.928 62.478 63.200 0.343 0.000 0.774 39 S HN 0.530 nan 8.310 nan 0.000 0.510 40 H N 1.297 120.295 119.070 -0.120 0.000 2.547 40 H HA 0.213 4.750 4.556 -0.032 0.000 0.266 40 H C -0.160 175.083 175.328 -0.140 0.000 0.988 40 H CA 0.589 56.541 56.048 -0.160 0.000 1.147 40 H CB 0.005 29.604 29.762 -0.272 0.000 1.365 40 H HN 0.375 nan 8.280 nan 0.000 0.589 41 T N 3.808 118.304 114.554 -0.096 0.000 2.728 41 T HA 0.201 4.531 4.350 -0.032 0.000 0.296 41 T C -2.331 172.275 174.700 -0.155 0.000 0.940 41 T CA -1.404 60.618 62.100 -0.130 0.000 1.013 41 T CB 1.619 70.374 68.868 -0.189 0.000 0.912 41 T HN 0.070 nan 8.240 nan 0.000 0.484 42 P HA 0.245 nan 4.420 nan 0.000 0.265 42 P C 1.093 178.334 177.300 -0.097 0.000 1.193 42 P CA 0.766 63.818 63.100 -0.079 0.000 0.765 42 P CB 0.377 32.049 31.700 -0.046 0.000 0.823 43 G N 2.912 111.662 108.800 -0.084 0.000 2.213 43 G HA2 -0.260 3.681 3.960 -0.032 0.000 0.236 43 G HA3 -0.260 3.681 3.960 -0.032 0.000 0.236 43 G C 1.161 175.998 174.900 -0.105 0.000 0.991 43 G CA -0.007 45.049 45.100 -0.073 0.000 0.629 43 G HN 0.479 nan 8.290 nan 0.000 0.517 44 N N -0.256 118.316 118.700 -0.214 0.000 2.395 44 N HA 0.219 4.940 4.740 -0.032 0.000 0.175 44 N C 0.577 176.033 175.510 -0.091 0.000 1.029 44 N CA 1.337 54.180 53.050 -0.346 0.000 0.897 44 N CB 0.483 38.321 38.487 -1.082 0.000 0.991 44 N HN 0.430 nan 8.380 nan 0.000 0.441 45 V N 1.101 121.008 119.914 -0.011 0.000 2.656 45 V HA 0.228 4.329 4.120 -0.032 0.000 0.307 45 V C 0.256 176.397 176.094 0.079 0.000 1.051 45 V CA -1.237 61.141 62.300 0.129 0.000 0.893 45 V CB 2.711 34.694 31.823 0.266 0.000 0.999 45 V HN -0.078 nan 8.190 nan 0.000 0.426 46 K N 3.297 123.741 120.400 0.074 0.000 2.550 46 K HA -0.013 4.288 4.320 -0.032 0.000 0.280 46 K C 0.666 177.298 176.600 0.053 0.000 0.987 46 K CA 0.576 56.892 56.287 0.049 0.000 1.048 46 K CB -0.004 32.516 32.500 0.032 0.000 0.879 46 K HN 0.809 nan 8.250 nan 0.000 0.491 47 N N 1.363 120.089 118.700 0.043 0.000 2.713 47 N HA -0.214 4.507 4.740 -0.032 0.000 0.251 47 N C 0.538 176.077 175.510 0.048 0.000 1.117 47 N CA 1.299 54.377 53.050 0.046 0.000 0.770 47 N CB -1.625 36.897 38.487 0.058 0.000 1.137 47 N HN 1.013 nan 8.380 nan 0.000 0.566 48 G N -0.246 108.578 108.800 0.040 0.000 2.258 48 G HA2 -0.330 3.611 3.960 -0.032 0.000 0.274 48 G HA3 -0.330 3.611 3.960 -0.032 0.000 0.274 48 G C -0.233 174.698 174.900 0.051 0.000 1.021 48 G CA 0.611 45.725 45.100 0.025 0.000 0.798 48 G HN 0.539 nan 8.290 nan 0.000 0.507 49 D N 0.473 120.952 120.400 0.131 0.000 2.423 49 D HA 0.495 5.116 4.640 -0.032 0.000 0.238 49 D C 1.193 177.641 176.300 0.246 0.000 1.142 49 D CA 1.312 55.454 54.000 0.237 0.000 0.884 49 D CB 1.133 42.122 40.800 0.314 0.000 1.199 49 D HN 0.576 nan 8.370 nan 0.000 0.438 50 T N -2.727 111.890 114.554 0.106 0.000 2.864 50 T HA 0.593 4.924 4.350 -0.032 0.000 0.289 50 T C 0.879 175.274 174.700 -0.509 0.000 1.082 50 T CA -0.863 61.121 62.100 -0.193 0.000 1.009 50 T CB 1.523 70.169 68.868 -0.369 0.000 1.234 50 T HN 0.173 nan 8.240 nan 0.000 0.526 51 G N -0.248 108.114 108.800 -0.730 0.000 3.327 51 G HA2 0.172 4.113 3.960 -0.032 0.000 0.240 51 G HA3 0.172 4.113 3.960 -0.032 0.000 0.240 51 G C 0.498 175.124 174.900 -0.457 0.000 1.222 51 G CA -0.193 44.294 45.100 -1.023 0.000 0.871 51 G HN 0.722 nan 8.290 nan 0.000 0.525 52 D N 0.092 120.393 120.400 -0.165 0.000 2.144 52 D HA -0.089 4.532 4.640 -0.032 0.000 0.199 52 D C 2.378 178.630 176.300 -0.079 0.000 0.984 52 D CA 0.928 54.913 54.000 -0.026 0.000 0.834 52 D CB 0.386 41.220 40.800 0.057 0.000 0.955 52 D HN 0.281 nan 8.370 nan 0.000 0.465 53 V N -0.675 119.174 119.914 -0.109 0.000 2.948 53 V HA 0.377 4.478 4.120 -0.032 0.000 0.234 53 V C 1.339 177.378 176.094 -0.092 0.000 1.205 53 V CA 0.621 62.864 62.300 -0.094 0.000 1.234 53 V CB -0.150 31.611 31.823 -0.104 0.000 1.020 53 V HN 0.294 nan 8.190 nan 0.000 0.491 54 A N 0.255 122.997 122.820 -0.131 0.000 5.295 54 A HA -0.381 3.920 4.320 -0.032 0.000 0.313 54 A C 1.412 179.017 177.584 0.034 0.000 1.912 54 A CA 1.966 53.996 52.037 -0.011 0.000 0.714 54 A CB -2.060 16.939 19.000 -0.001 0.000 1.319 54 A HN 0.735 nan 8.150 nan 0.000 0.375 55 C N -0.027 119.358 119.300 0.143 0.000 2.754 55 C HA 0.481 4.922 4.460 -0.032 0.000 0.276 55 C C 0.938 176.014 174.990 0.143 0.000 1.264 55 C CA 0.895 60.024 59.018 0.184 0.000 1.700 55 C CB -0.927 26.919 27.740 0.177 0.000 1.885 55 C HN 1.093 nan 8.230 nan 0.000 0.607 56 D N 0.594 121.066 120.400 0.119 0.000 2.737 56 D HA -0.272 4.349 4.640 -0.032 0.000 0.233 56 D C 0.628 177.047 176.300 0.199 0.000 1.155 56 D CA 0.973 55.050 54.000 0.128 0.000 0.667 56 D CB -1.562 39.285 40.800 0.078 0.000 1.060 56 D HN 0.755 nan 8.370 nan 0.000 0.427 57 H N -1.435 117.735 119.070 0.166 0.000 2.491 57 H HA -0.098 4.438 4.556 -0.032 0.000 0.290 57 H C 1.656 177.228 175.328 0.406 0.000 1.050 57 H CA 1.811 58.005 56.048 0.243 0.000 1.309 57 H CB -0.129 29.772 29.762 0.232 0.000 1.392 57 H HN 0.455 nan 8.280 nan 0.000 0.554 58 Y N 0.531 120.966 120.300 0.225 0.000 2.207 58 Y HA -0.208 4.322 4.550 -0.032 0.000 0.287 58 Y C 1.642 177.674 175.900 0.220 0.000 1.156 58 Y CA 1.846 59.971 58.100 0.041 0.000 1.182 58 Y CB -0.029 38.303 38.460 -0.212 0.000 0.979 58 Y HN 0.348 nan 8.280 nan 0.000 0.521 59 N N -0.600 118.231 118.700 0.219 0.000 2.415 59 N HA 0.058 4.779 4.740 -0.032 0.000 0.174 59 N C 0.711 176.236 175.510 0.025 0.000 1.048 59 N CA 0.549 53.681 53.050 0.137 0.000 0.895 59 N CB 0.088 38.633 38.487 0.096 0.000 1.036 59 N HN 0.339 nan 8.380 nan 0.000 0.449 60 R N 1.013 121.501 120.500 -0.020 0.000 2.609 60 R HA 0.152 4.473 4.340 -0.032 0.000 0.326 60 R C 1.334 177.437 176.300 -0.328 0.000 1.090 60 R CA -0.331 55.655 56.100 -0.190 0.000 1.072 60 R CB -0.105 30.148 30.300 -0.078 0.000 1.330 60 R HN 0.340 nan 8.270 nan 0.000 0.572 61 W N 0.961 122.014 121.300 -0.412 0.000 2.363 61 W HA -0.098 4.543 4.660 -0.032 0.000 0.296 61 W C 1.134 177.451 176.519 -0.337 0.000 1.212 61 W CA 0.594 57.525 57.345 -0.690 0.000 1.260 61 W CB -0.571 28.468 29.460 -0.703 0.000 1.131 61 W HN 0.029 nan 8.180 nan 0.000 0.530 62 K N 1.151 120.870 120.400 -1.134 0.000 2.025 62 K HA -0.193 4.108 4.320 -0.032 0.000 0.207 62 K C 2.047 178.394 176.600 -0.421 0.000 1.049 62 K CA 2.251 58.017 56.287 -0.868 0.000 0.933 62 K CB -0.161 31.616 32.500 -1.206 0.000 0.714 62 K HN 0.055 nan 8.250 nan 0.000 0.438 63 E N 0.672 120.647 120.200 -0.375 0.000 2.070 63 E HA -0.217 4.114 4.350 -0.032 0.000 0.197 63 E C 1.746 178.254 176.600 -0.153 0.000 1.004 63 E CA 1.731 57.999 56.400 -0.220 0.000 0.805 63 E CB -0.077 29.513 29.700 -0.182 0.000 0.744 63 E HN 0.333 nan 8.360 nan 0.000 0.451 64 D N 0.394 120.718 120.400 -0.127 0.000 2.144 64 D HA -0.114 4.507 4.640 -0.032 0.000 0.199 64 D C 1.991 178.217 176.300 -0.124 0.000 0.984 64 D CA 0.862 54.821 54.000 -0.067 0.000 0.834 64 D CB -0.123 40.730 40.800 0.089 0.000 0.955 64 D HN 0.211 nan 8.370 nan 0.000 0.465 65 I N 0.932 121.426 120.570 -0.127 0.000 2.315 65 I HA -0.189 3.961 4.170 -0.032 0.000 0.248 65 I C 2.167 178.215 176.117 -0.114 0.000 1.117 65 I CA 0.887 62.099 61.300 -0.147 0.000 1.404 65 I CB -0.132 37.825 38.000 -0.070 0.000 1.071 65 I HN -0.051 nan 8.210 nan 0.000 0.419 66 E N 1.014 121.145 120.200 -0.114 0.000 2.110 66 E HA -0.208 4.122 4.350 -0.032 0.000 0.193 66 E C 2.261 178.816 176.600 -0.075 0.000 0.988 66 E CA 1.251 57.596 56.400 -0.092 0.000 0.804 66 E CB -0.053 29.584 29.700 -0.106 0.000 0.745 66 E HN 0.483 nan 8.360 nan 0.000 0.458 67 I N 0.954 121.474 120.570 -0.084 0.000 2.163 67 I HA -0.303 3.847 4.170 -0.032 0.000 0.243 67 I C 2.331 178.411 176.117 -0.062 0.000 1.085 67 I CA 1.102 62.360 61.300 -0.070 0.000 1.347 67 I CB -0.360 37.593 38.000 -0.077 0.000 1.044 67 I HN 0.123 nan 8.210 nan 0.000 0.408 68 I N 0.583 121.102 120.570 -0.086 0.000 2.118 68 I HA -0.363 3.788 4.170 -0.032 0.000 0.241 68 I C 2.698 178.797 176.117 -0.031 0.000 1.070 68 I CA 1.818 63.080 61.300 -0.062 0.000 1.327 68 I CB -0.639 37.291 38.000 -0.117 0.000 1.034 68 I HN 0.352 nan 8.210 nan 0.000 0.405 69 E N 1.431 121.608 120.200 -0.038 0.000 2.049 69 E HA -0.266 4.065 4.350 -0.032 0.000 0.198 69 E C 2.344 178.933 176.600 -0.018 0.000 1.007 69 E CA 2.110 58.497 56.400 -0.022 0.000 0.809 69 E CB 0.071 29.756 29.700 -0.026 0.000 0.749 69 E HN 0.225 nan 8.360 nan 0.000 0.450 70 K N -0.110 120.277 120.400 -0.022 0.000 2.281 70 K HA -0.070 4.230 4.320 -0.032 0.000 0.203 70 K C 1.979 178.579 176.600 0.000 0.000 1.046 70 K CA 1.085 57.366 56.287 -0.010 0.000 0.938 70 K CB -0.342 32.153 32.500 -0.007 0.000 0.737 70 K HN 0.345 nan 8.250 nan 0.000 0.458 71 L N -1.095 120.123 121.223 -0.008 0.000 2.567 71 L HA 0.260 4.581 4.340 -0.032 0.000 0.225 71 L C 1.683 178.534 176.870 -0.032 0.000 1.119 71 L CA 0.587 55.423 54.840 -0.007 0.000 0.871 71 L CB -0.023 42.039 42.059 0.004 0.000 1.036 71 L HN 0.485 nan 8.230 nan 0.000 0.459 72 G N 0.459 109.243 108.800 -0.026 0.000 2.166 72 G HA2 -0.274 3.667 3.960 -0.032 0.000 0.260 72 G HA3 -0.274 3.667 3.960 -0.032 0.000 0.260 72 G C 0.401 175.279 174.900 -0.037 0.000 0.986 72 G CA 0.246 45.325 45.100 -0.035 0.000 0.683 72 G HN 0.126 nan 8.290 nan 0.000 0.527 73 V N 0.087 119.993 119.914 -0.013 0.000 2.694 73 V HA 0.414 4.515 4.120 -0.032 0.000 0.306 73 V C 1.761 177.888 176.094 0.054 0.000 1.054 73 V CA 1.925 64.243 62.300 0.030 0.000 1.161 73 V CB 0.845 32.740 31.823 0.121 0.000 0.916 73 V HN 0.763 nan 8.190 nan 0.000 0.490 74 K N 2.921 123.361 120.400 0.066 0.000 2.356 74 K HA 0.693 4.994 4.320 -0.032 0.000 0.195 74 K C 0.637 177.286 176.600 0.081 0.000 1.037 74 K CA 0.896 57.224 56.287 0.068 0.000 1.014 74 K CB 0.386 32.929 32.500 0.073 0.000 0.815 74 K HN 1.096 nan 8.250 nan 0.000 0.507 75 A N -0.292 122.564 122.820 0.060 0.000 2.435 75 A HA 0.677 4.978 4.320 -0.032 0.000 0.304 75 A C -1.792 175.983 177.584 0.318 0.000 1.064 75 A CA -0.627 51.495 52.037 0.140 0.000 0.727 75 A CB 1.077 20.058 19.000 -0.031 0.000 1.284 75 A HN 0.479 nan 8.150 nan 0.000 0.415 76 Y N 1.785 122.263 120.300 0.297 0.000 2.338 76 Y HA 0.531 5.062 4.550 -0.032 0.000 0.328 76 Y C 0.089 176.251 175.900 0.437 0.000 0.965 76 Y CA -0.967 57.340 58.100 0.345 0.000 1.208 76 Y CB 1.142 39.752 38.460 0.250 0.000 1.132 76 Y HN 0.744 nan 8.280 nan 0.000 0.469 77 R N 7.426 128.020 120.500 0.158 0.000 2.216 77 R HA 0.438 4.759 4.340 -0.032 0.000 0.332 77 R C -1.613 174.445 176.300 -0.403 0.000 1.056 77 R CA -0.181 55.789 56.100 -0.216 0.000 0.901 77 R CB 0.023 30.031 30.300 -0.487 0.000 1.039 77 R HN 0.579 nan 8.270 nan 0.000 0.456 78 F N 0.889 120.489 119.950 -0.583 0.000 2.629 78 F HA 0.602 5.109 4.527 -0.033 0.000 0.316 78 F C -0.850 174.819 175.800 -0.219 0.000 1.081 78 F CA -1.192 56.506 58.000 -0.504 0.000 0.954 78 F CB 1.334 39.928 39.000 -0.676 0.000 1.337 78 F HN 0.357 nan 8.300 nan 0.000 0.474 79 S N 1.450 117.152 115.700 0.004 0.000 2.621 79 S HA 0.792 5.243 4.470 -0.032 0.000 0.302 79 S C -0.912 173.745 174.600 0.095 0.000 1.093 79 S CA -0.691 57.503 58.200 -0.010 0.000 1.017 79 S CB 1.402 64.660 63.200 0.097 0.000 1.077 79 S HN 0.715 nan 8.310 nan 0.000 0.517 80 I N 2.136 122.699 120.570 -0.013 0.000 2.359 80 I HA 0.295 4.446 4.170 -0.032 0.000 0.294 80 I C 0.420 176.686 176.117 0.248 0.000 0.987 80 I CA -0.446 60.762 61.300 -0.152 0.000 1.225 80 I CB 1.943 39.745 38.000 -0.329 0.000 1.366 80 I HN 0.768 nan 8.210 nan 0.000 0.466 81 S N 6.544 122.484 115.700 0.400 0.000 2.414 81 S HA -0.018 4.433 4.470 -0.032 0.000 0.290 81 S C 0.912 175.800 174.600 0.480 0.000 1.160 81 S CA -0.351 58.137 58.200 0.481 0.000 1.069 81 S CB 0.088 63.592 63.200 0.507 0.000 1.012 81 S HN 0.693 nan 8.310 nan 0.000 0.510 82 W N 7.555 128.970 121.300 0.192 0.000 2.302 82 W HA -0.081 4.560 4.660 -0.032 0.000 0.320 82 W C -1.323 175.161 176.519 -0.059 0.000 1.241 82 W CA 1.563 58.795 57.345 -0.188 0.000 1.264 82 W CB -1.743 27.498 29.460 -0.365 0.000 1.154 82 W HN 0.620 nan 8.180 nan 0.000 0.483 83 P HA -0.102 nan 4.420 nan 0.000 0.237 83 P C 1.401 178.809 177.300 0.180 0.000 1.178 83 P CA 1.353 64.540 63.100 0.145 0.000 0.766 83 P CB -0.301 31.442 31.700 0.072 0.000 0.876 84 R N -0.594 120.069 120.500 0.271 0.000 2.115 84 R HA 0.033 4.354 4.340 -0.032 0.000 0.226 84 R C 2.038 178.525 176.300 0.311 0.000 1.100 84 R CA 0.885 57.156 56.100 0.284 0.000 0.980 84 R CB -0.240 30.310 30.300 0.417 0.000 0.875 84 R HN 0.212 nan 8.270 nan 0.000 0.445 85 I N 0.144 120.929 120.570 0.359 0.000 2.494 85 I HA 0.003 4.153 4.170 -0.032 0.000 0.250 85 I C 0.810 177.079 176.117 0.253 0.000 1.112 85 I CA 0.945 62.450 61.300 0.342 0.000 1.438 85 I CB -0.164 38.093 38.000 0.429 0.000 1.111 85 I HN 0.024 nan 8.210 nan 0.000 0.431 86 L N 1.653 123.031 121.223 0.259 0.000 2.454 86 L HA 0.274 4.595 4.340 -0.032 0.000 0.258 86 L C -1.828 175.103 176.870 0.101 0.000 1.025 86 L CA -1.149 53.805 54.840 0.191 0.000 0.901 86 L CB 1.882 44.105 42.059 0.274 0.000 1.210 86 L HN -0.156 nan 8.230 nan 0.000 0.457 87 P HA -0.145 nan 4.420 nan 0.000 0.218 87 P C 0.677 177.950 177.300 -0.046 0.000 1.148 87 P CA 1.239 64.348 63.100 0.016 0.000 0.822 87 P CB 0.339 32.050 31.700 0.019 0.000 0.784 88 E N -1.855 118.308 120.200 -0.061 0.000 2.444 88 E HA 0.211 4.541 4.350 -0.032 0.000 0.191 88 E C 1.400 177.865 176.600 -0.226 0.000 1.041 88 E CA 0.326 56.649 56.400 -0.128 0.000 0.883 88 E CB -0.302 29.338 29.700 -0.100 0.000 1.024 88 E HN 0.128 nan 8.360 nan 0.000 0.470 89 G N 1.531 110.197 108.800 -0.223 0.000 2.550 89 G HA2 -0.358 3.583 3.960 -0.032 0.000 0.233 89 G HA3 -0.358 3.583 3.960 -0.032 0.000 0.233 89 G C 0.721 175.621 174.900 -0.000 0.000 1.170 89 G CA 0.885 45.786 45.100 -0.331 0.000 0.693 89 G HN 0.444 nan 8.290 nan 0.000 0.512 90 T N -2.922 111.584 114.554 -0.080 0.000 2.887 90 T HA 0.852 5.183 4.350 -0.032 0.000 0.292 90 T C 1.122 175.827 174.700 0.008 0.000 1.087 90 T CA 0.840 62.955 62.100 0.025 0.000 1.009 90 T CB 1.994 70.845 68.868 -0.028 0.000 1.203 90 T HN 2.358 nan 8.240 nan 0.000 0.518 91 G N 1.051 109.874 108.800 0.038 0.000 2.848 91 G HA2 -0.115 3.826 3.960 -0.032 0.000 0.246 91 G HA3 -0.115 3.826 3.960 -0.032 0.000 0.246 91 G C 0.036 174.956 174.900 0.033 0.000 1.374 91 G CA -0.031 45.082 45.100 0.022 0.000 0.982 91 G HN 1.173 nan 8.290 nan 0.000 0.563 92 R N 0.307 120.823 120.500 0.025 0.000 2.401 92 R HA 0.525 4.846 4.340 -0.032 0.000 0.299 92 R C 0.449 176.781 176.300 0.053 0.000 1.064 92 R CA 0.492 56.611 56.100 0.032 0.000 1.000 92 R CB 0.224 30.538 30.300 0.022 0.000 0.973 92 R HN 1.146 nan 8.270 nan 0.000 0.438 93 V N 4.826 124.774 119.914 0.056 0.000 2.546 93 V HA 0.240 4.341 4.120 -0.032 0.000 0.284 93 V C 0.493 176.637 176.094 0.084 0.000 1.050 93 V CA -0.633 61.713 62.300 0.077 0.000 0.981 93 V CB 1.421 33.280 31.823 0.059 0.000 0.990 93 V HN 0.910 nan 8.190 nan 0.000 0.474 94 N N 3.276 122.045 118.700 0.115 0.000 2.437 94 N HA 0.134 4.855 4.740 -0.032 0.000 0.243 94 N C 0.764 176.355 175.510 0.135 0.000 1.041 94 N CA -0.220 52.900 53.050 0.116 0.000 0.940 94 N CB 1.409 39.973 38.487 0.129 0.000 1.133 94 N HN 0.644 nan 8.380 nan 0.000 0.506 95 Q N 3.712 123.576 119.800 0.105 0.000 2.135 95 Q HA -0.125 4.196 4.340 -0.032 0.000 0.204 95 Q C 0.885 176.967 176.000 0.136 0.000 0.981 95 Q CA 1.886 57.754 55.803 0.108 0.000 0.856 95 Q CB 0.107 28.892 28.738 0.077 0.000 0.902 95 Q HN 0.630 nan 8.270 nan 0.000 0.425 96 K N -1.236 119.243 120.400 0.130 0.000 2.211 96 K HA -0.031 4.270 4.320 -0.032 0.000 0.203 96 K C 1.877 178.600 176.600 0.205 0.000 1.050 96 K CA 0.904 57.277 56.287 0.143 0.000 0.945 96 K CB -0.218 32.353 32.500 0.118 0.000 0.732 96 K HN 0.392 nan 8.250 nan 0.000 0.451 97 G N 1.246 110.196 108.800 0.249 0.000 2.408 97 G HA2 -0.163 3.778 3.960 -0.032 0.000 0.215 97 G HA3 -0.163 3.778 3.960 -0.032 0.000 0.215 97 G C 1.464 176.659 174.900 0.492 0.000 1.156 97 G CA 0.157 45.481 45.100 0.373 0.000 0.793 97 G HN 0.061 nan 8.290 nan 0.000 0.535 98 L N 0.672 122.137 121.223 0.402 0.000 2.012 98 L HA -0.119 4.202 4.340 -0.032 0.000 0.210 98 L C 2.569 179.678 176.870 0.399 0.000 1.073 98 L CA 1.405 56.517 54.840 0.454 0.000 0.748 98 L CB -0.442 41.758 42.059 0.235 0.000 0.891 98 L HN 0.121 nan 8.230 nan 0.000 0.431 99 D N -0.193 120.349 120.400 0.237 0.000 2.104 99 D HA -0.238 4.383 4.640 -0.032 0.000 0.194 99 D C 1.883 178.193 176.300 0.016 0.000 0.994 99 D CA 1.244 55.316 54.000 0.121 0.000 0.830 99 D CB -0.399 40.452 40.800 0.084 0.000 0.959 99 D HN 0.195 nan 8.370 nan 0.000 0.452 100 F N 0.617 120.474 119.950 -0.156 0.000 2.091 100 F HA -0.291 4.217 4.527 -0.032 0.000 0.299 100 F C 2.008 177.472 175.800 -0.560 0.000 1.103 100 F CA 1.470 59.190 58.000 -0.468 0.000 1.228 100 F CB -0.517 38.181 39.000 -0.503 0.000 0.984 100 F HN -0.031 nan 8.300 nan 0.000 0.477 101 Y N -0.077 120.085 120.300 -0.229 0.000 2.314 101 Y HA -0.059 4.472 4.550 -0.032 0.000 0.294 101 Y C 2.430 178.070 175.900 -0.434 0.000 1.119 101 Y CA 1.085 58.923 58.100 -0.436 0.000 1.179 101 Y CB -1.074 37.213 38.460 -0.289 0.000 1.025 101 Y HN 0.039 nan 8.280 nan 0.000 0.541 102 N N 0.444 119.121 118.700 -0.038 0.000 2.149 102 N HA -0.159 4.562 4.740 -0.032 0.000 0.188 102 N C 1.791 177.223 175.510 -0.129 0.000 1.019 102 N CA 1.220 54.280 53.050 0.017 0.000 0.857 102 N CB -0.240 38.365 38.487 0.197 0.000 0.997 102 N HN 0.378 nan 8.380 nan 0.000 0.426 103 R N 0.268 120.592 120.500 -0.294 0.000 2.092 103 R HA 0.037 4.358 4.340 -0.032 0.000 0.231 103 R C 2.238 178.252 176.300 -0.476 0.000 1.119 103 R CA 0.701 56.560 56.100 -0.403 0.000 0.970 103 R CB -0.240 29.652 30.300 -0.680 0.000 0.864 103 R HN 0.254 nan 8.270 nan 0.000 0.440 104 I N 0.599 120.775 120.570 -0.656 0.000 2.202 104 I HA -0.272 3.879 4.170 -0.032 0.000 0.242 104 I C 2.229 178.209 176.117 -0.229 0.000 1.091 104 I CA 1.313 62.325 61.300 -0.481 0.000 1.368 104 I CB -0.149 37.438 38.000 -0.689 0.000 1.058 104 I HN 0.086 nan 8.210 nan 0.000 0.410 105 I N 0.603 121.063 120.570 -0.183 0.000 2.127 105 I HA -0.332 3.819 4.170 -0.032 0.000 0.241 105 I C 2.104 178.222 176.117 0.002 0.000 1.075 105 I CA 1.485 62.762 61.300 -0.038 0.000 1.334 105 I CB -0.514 37.468 38.000 -0.031 0.000 1.040 105 I HN 0.240 nan 8.210 nan 0.000 0.405 106 D N 0.376 120.770 120.400 -0.010 0.000 2.123 106 D HA -0.158 4.463 4.640 -0.032 0.000 0.196 106 D C 2.221 178.545 176.300 0.040 0.000 0.992 106 D CA 1.764 55.780 54.000 0.026 0.000 0.833 106 D CB -0.539 40.277 40.800 0.026 0.000 0.954 106 D HN 0.305 nan 8.370 nan 0.000 0.455 107 T N 1.331 115.912 114.554 0.046 0.000 2.674 107 T HA -0.089 4.242 4.350 -0.032 0.000 0.265 107 T C 2.294 177.029 174.700 0.059 0.000 1.039 107 T CA 0.608 62.756 62.100 0.080 0.000 1.150 107 T CB -0.419 68.552 68.868 0.171 0.000 0.864 107 T HN 0.107 nan 8.240 nan 0.000 0.427 108 L N 0.115 121.372 121.223 0.056 0.000 2.043 108 L HA -0.129 4.192 4.340 -0.032 0.000 0.212 108 L C 2.437 179.353 176.870 0.077 0.000 1.075 108 L CA 1.006 55.892 54.840 0.076 0.000 0.752 108 L CB -0.562 41.571 42.059 0.124 0.000 0.891 108 L HN 0.196 nan 8.230 nan 0.000 0.432 109 L N 0.046 121.312 121.223 0.071 0.000 2.093 109 L HA -0.168 4.152 4.340 -0.032 0.000 0.208 109 L C 3.073 179.977 176.870 0.055 0.000 1.085 109 L CA 2.240 57.120 54.840 0.067 0.000 0.755 109 L CB -1.028 41.070 42.059 0.065 0.000 0.904 109 L HN 0.328 nan 8.230 nan 0.000 0.435 110 E N -0.018 120.211 120.200 0.049 0.000 2.150 110 E HA -0.204 4.127 4.350 -0.032 0.000 0.193 110 E C 1.970 178.591 176.600 0.035 0.000 0.985 110 E CA 1.417 57.841 56.400 0.040 0.000 0.814 110 E CB -0.635 29.088 29.700 0.038 0.000 0.752 110 E HN 0.572 nan 8.360 nan 0.000 0.466 111 K N -1.023 119.399 120.400 0.036 0.000 2.458 111 K HA 0.292 4.593 4.320 -0.032 0.000 0.194 111 K C 1.097 177.719 176.600 0.037 0.000 1.024 111 K CA 0.276 56.580 56.287 0.029 0.000 1.108 111 K CB 0.438 32.950 32.500 0.019 0.000 0.846 111 K HN 0.425 nan 8.250 nan 0.000 0.518 112 G N 2.351 111.179 108.800 0.047 0.000 2.249 112 G HA2 -0.264 3.676 3.960 -0.032 0.000 0.273 112 G HA3 -0.264 3.676 3.960 -0.032 0.000 0.273 112 G C -0.057 174.885 174.900 0.069 0.000 1.036 112 G CA 0.015 45.148 45.100 0.055 0.000 0.824 112 G HN 0.292 nan 8.290 nan 0.000 0.504 113 I N 0.840 121.461 120.570 0.085 0.000 2.336 113 I HA 0.308 4.459 4.170 -0.032 0.000 0.292 113 I C 0.655 176.865 176.117 0.155 0.000 0.991 113 I CA -0.624 60.747 61.300 0.117 0.000 1.227 113 I CB 1.741 39.814 38.000 0.122 0.000 1.366 113 I HN -0.009 nan 8.210 nan 0.000 0.466 114 T N 8.074 122.735 114.554 0.178 0.000 2.737 114 T HA 0.210 4.541 4.350 -0.032 0.000 0.296 114 T C -2.341 172.539 174.700 0.300 0.000 0.922 114 T CA -0.983 61.244 62.100 0.211 0.000 1.079 114 T CB 0.303 69.309 68.868 0.229 0.000 0.892 114 T HN 0.346 nan 8.240 nan 0.000 0.514 115 P HA 0.276 nan 4.420 nan 0.000 0.276 115 P C -0.953 176.403 177.300 0.094 0.000 1.243 115 P CA -0.455 62.789 63.100 0.241 0.000 0.768 115 P CB 0.323 32.131 31.700 0.181 0.000 0.856 116 F N 2.933 122.767 119.950 -0.194 0.000 2.361 116 F HA 0.220 4.729 4.527 -0.030 0.000 0.364 116 F C 0.259 175.662 175.800 -0.661 0.000 1.117 116 F CA -0.746 57.012 58.000 -0.403 0.000 1.071 116 F CB 1.298 40.052 39.000 -0.410 0.000 1.188 116 F HN 0.014 nan 8.300 nan 0.000 0.464 117 V N 3.444 122.908 119.914 -0.750 0.000 2.407 117 V HA 0.291 4.392 4.120 -0.032 0.000 0.278 117 V C 0.099 175.942 176.094 -0.419 0.000 1.037 117 V CA -0.601 61.162 62.300 -0.894 0.000 0.900 117 V CB 1.498 32.620 31.823 -1.169 0.000 0.983 117 V HN 0.670 nan 8.190 nan 0.000 0.459 118 T N 6.735 121.102 114.554 -0.312 0.000 2.727 118 T HA 0.382 4.712 4.350 -0.032 0.000 0.298 118 T C 1.413 176.143 174.700 0.049 0.000 0.942 118 T CA -0.150 61.918 62.100 -0.054 0.000 0.997 118 T CB 0.743 69.627 68.868 0.026 0.000 0.917 118 T HN 0.423 nan 8.240 nan 0.000 0.487 119 I N 1.679 122.352 120.570 0.171 0.000 2.252 119 I HA -0.075 4.075 4.170 -0.032 0.000 0.245 119 I C 0.423 176.833 176.117 0.488 0.000 1.102 119 I CA 1.251 62.672 61.300 0.202 0.000 1.385 119 I CB 0.074 38.111 38.000 0.060 0.000 1.064 119 I HN 0.555 nan 8.210 nan 0.000 0.414 120 Y N -0.025 120.523 120.300 0.412 0.000 2.349 120 Y HA 0.335 4.866 4.550 -0.032 0.000 0.324 120 Y C -0.324 175.805 175.900 0.381 0.000 1.005 120 Y CA -0.950 57.477 58.100 0.544 0.000 1.240 120 Y CB 0.612 39.495 38.460 0.704 0.000 1.117 120 Y HN 0.018 nan 8.280 nan 0.000 0.463 121 H N 6.098 125.049 119.070 -0.199 0.000 2.534 121 H HA 0.220 4.756 4.556 -0.032 0.000 0.250 121 H C -0.796 174.307 175.328 -0.375 0.000 1.256 121 H CA -0.055 55.781 56.048 -0.354 0.000 1.000 121 H CB 0.069 29.690 29.762 -0.235 0.000 1.801 121 H HN 0.831 nan 8.280 nan 0.000 0.569 122 W N -0.317 120.443 121.300 -0.900 0.000 0.880 122 W HA -0.201 4.440 4.660 -0.031 0.000 0.231 122 W C -0.374 176.177 176.519 0.052 0.000 0.964 122 W CA 0.559 57.644 57.345 -0.434 0.000 0.361 122 W CB -1.976 27.309 29.460 -0.290 0.000 1.967 122 W HN 0.546 nan 8.180 nan 0.000 1.083 123 D N 1.541 122.101 120.400 0.267 0.000 2.896 123 D HA 0.394 5.015 4.640 -0.032 0.000 0.240 123 D C 0.346 176.925 176.300 0.464 0.000 1.193 123 D CA -0.307 53.951 54.000 0.430 0.000 0.983 123 D CB -0.388 40.654 40.800 0.404 0.000 1.074 123 D HN 0.086 nan 8.370 nan 0.000 0.496 124 L N 1.140 122.703 121.223 0.566 0.000 2.525 124 L HA 0.190 4.511 4.340 -0.032 0.000 0.278 124 L C -2.307 174.576 176.870 0.021 0.000 1.218 124 L CA -1.064 53.988 54.840 0.353 0.000 0.878 124 L CB 0.178 42.398 42.059 0.267 0.000 1.127 124 L HN 0.004 nan 8.230 nan 0.000 0.492 125 P HA -0.073 nan 4.420 nan 0.000 0.265 125 P C 0.124 177.316 177.300 -0.180 0.000 1.193 125 P CA 0.263 63.188 63.100 -0.291 0.000 0.765 125 P CB 0.246 31.580 31.700 -0.610 0.000 0.823 126 F N 4.837 124.689 119.950 -0.163 0.000 2.161 126 F HA -0.249 4.259 4.527 -0.032 0.000 0.300 126 F C 2.123 177.814 175.800 -0.181 0.000 1.089 126 F CA 2.067 59.991 58.000 -0.127 0.000 1.282 126 F CB -0.797 38.165 39.000 -0.063 0.000 1.010 126 F HN 0.365 nan 8.300 nan 0.000 0.485 127 A N 0.384 123.054 122.820 -0.250 0.000 1.948 127 A HA -0.193 4.108 4.320 -0.032 0.000 0.220 127 A C 2.297 179.576 177.584 -0.508 0.000 1.177 127 A CA 2.061 53.884 52.037 -0.356 0.000 0.636 127 A CB -1.133 17.702 19.000 -0.275 0.000 0.815 127 A HN 0.511 nan 8.150 nan 0.000 0.449 128 L N -1.682 119.194 121.223 -0.580 0.000 2.209 128 L HA -0.117 4.203 4.340 -0.032 0.000 0.207 128 L C 2.720 179.321 176.870 -0.449 0.000 1.094 128 L CA 1.181 55.599 54.840 -0.704 0.000 0.790 128 L CB -0.448 41.106 42.059 -0.843 0.000 0.932 128 L HN 0.394 nan 8.230 nan 0.000 0.447 129 Q N 0.994 120.550 119.800 -0.406 0.000 2.135 129 Q HA -0.183 4.137 4.340 -0.032 0.000 0.204 129 Q C 2.151 177.944 176.000 -0.344 0.000 0.981 129 Q CA 1.730 57.345 55.803 -0.312 0.000 0.856 129 Q CB -0.390 28.174 28.738 -0.290 0.000 0.902 129 Q HN 0.457 nan 8.270 nan 0.000 0.425 130 L N -0.003 120.909 121.223 -0.517 0.000 2.187 130 L HA -0.168 4.153 4.340 -0.032 0.000 0.213 130 L C 1.549 178.286 176.870 -0.222 0.000 1.100 130 L CA 1.273 55.875 54.840 -0.396 0.000 0.765 130 L CB -0.317 41.477 42.059 -0.442 0.000 0.904 130 L HN 0.147 nan 8.230 nan 0.000 0.437 131 K N -0.198 120.076 120.400 -0.210 0.000 2.446 131 K HA 0.224 4.525 4.320 -0.032 0.000 0.203 131 K C 1.067 177.717 176.600 0.084 0.000 1.027 131 K CA 0.602 56.856 56.287 -0.054 0.000 1.166 131 K CB 0.764 33.216 32.500 -0.080 0.000 0.869 131 K HN 0.359 nan 8.250 nan 0.000 0.504 132 G N 0.869 109.673 108.800 0.008 0.000 2.195 132 G HA2 -0.277 3.664 3.960 -0.032 0.000 0.224 132 G HA3 -0.277 3.664 3.960 -0.032 0.000 0.224 132 G C 0.681 175.614 174.900 0.055 0.000 0.990 132 G CA 0.125 45.250 45.100 0.041 0.000 0.639 132 G HN 0.600 nan 8.290 nan 0.000 0.514 133 G N -0.258 108.577 108.800 0.059 0.000 2.634 133 G HA2 -0.355 3.586 3.960 -0.032 0.000 0.309 133 G HA3 -0.355 3.586 3.960 -0.032 0.000 0.309 133 G C 0.931 175.753 174.900 -0.130 0.000 1.265 133 G CA 1.220 46.284 45.100 -0.059 0.000 0.998 133 G HN 1.102 nan 8.290 nan 0.000 0.551 134 W N 1.308 122.620 121.300 0.019 0.000 2.611 134 W HA 0.336 4.977 4.660 -0.032 0.000 0.251 134 W C 2.879 179.297 176.519 -0.169 0.000 1.265 134 W CA 1.090 58.366 57.345 -0.114 0.000 1.295 134 W CB -0.236 29.108 29.460 -0.193 0.000 1.129 134 W HN 0.717 nan 8.180 nan 0.000 0.630 135 A N -0.005 122.833 122.820 0.030 0.000 2.066 135 A HA -0.104 4.197 4.320 -0.032 0.000 0.218 135 A C 1.116 178.693 177.584 -0.012 0.000 1.157 135 A CA 0.734 52.767 52.037 -0.008 0.000 0.670 135 A CB -0.451 18.554 19.000 0.010 0.000 0.804 135 A HN 0.113 nan 8.150 nan 0.000 0.453 136 N N 0.032 118.698 118.700 -0.056 0.000 2.419 136 N HA 0.185 4.906 4.740 -0.032 0.000 0.264 136 N C 0.761 176.128 175.510 -0.239 0.000 1.031 136 N CA -0.311 52.664 53.050 -0.126 0.000 0.951 136 N CB 0.684 39.102 38.487 -0.115 0.000 1.101 136 N HN 0.255 nan 8.380 nan 0.000 0.488 137 R N 2.194 122.601 120.500 -0.156 0.000 2.170 137 R HA -0.150 4.171 4.340 -0.032 0.000 0.242 137 R C 0.855 176.968 176.300 -0.311 0.000 1.145 137 R CA 1.508 57.517 56.100 -0.151 0.000 0.984 137 R CB 0.126 30.388 30.300 -0.065 0.000 0.869 137 R HN 0.705 nan 8.270 nan 0.000 0.455 138 E N 0.427 120.333 120.200 -0.490 0.000 2.333 138 E HA -0.191 4.140 4.350 -0.032 0.000 0.198 138 E C 1.798 177.551 176.600 -1.412 0.000 1.007 138 E CA 0.613 56.539 56.400 -0.789 0.000 0.845 138 E CB -0.184 29.113 29.700 -0.672 0.000 0.766 138 E HN 0.386 nan 8.360 nan 0.000 0.507 139 I N 0.816 120.587 120.570 -1.331 0.000 2.567 139 I HA -0.258 3.892 4.170 -0.032 0.000 0.257 139 I C 2.206 178.141 176.117 -0.303 0.000 1.184 139 I CA 0.673 61.409 61.300 -0.940 0.000 1.451 139 I CB 0.026 37.660 38.000 -0.611 0.000 1.089 139 I HN 0.053 nan 8.210 nan 0.000 0.441 140 A N 0.364 123.046 122.820 -0.231 0.000 1.908 140 A HA -0.248 4.052 4.320 -0.032 0.000 0.218 140 A C 1.913 179.507 177.584 0.018 0.000 1.181 140 A CA 2.170 54.194 52.037 -0.020 0.000 0.627 140 A CB -0.671 18.310 19.000 -0.032 0.000 0.818 140 A HN 0.454 nan 8.150 nan 0.000 0.445 141 D N -0.823 119.514 120.400 -0.105 0.000 2.097 141 D HA -0.159 4.462 4.640 -0.032 0.000 0.195 141 D C 1.816 178.232 176.300 0.193 0.000 0.989 141 D CA 1.119 55.121 54.000 0.005 0.000 0.827 141 D CB -0.438 40.346 40.800 -0.026 0.000 0.966 141 D HN 0.684 nan 8.370 nan 0.000 0.456 142 W N 0.564 121.955 121.300 0.152 0.000 2.338 142 W HA -0.099 4.541 4.660 -0.032 0.000 0.304 142 W C 2.284 179.020 176.519 0.362 0.000 1.212 142 W CA -0.052 57.446 57.345 0.254 0.000 1.264 142 W CB -1.621 27.988 29.460 0.248 0.000 1.142 142 W HN -0.030 nan 8.180 nan 0.000 0.512 143 F N 1.074 121.243 119.950 0.365 0.000 2.186 143 F HA -0.013 4.495 4.527 -0.032 0.000 0.299 143 F C 2.371 178.153 175.800 -0.029 0.000 1.090 143 F CA 1.858 59.928 58.000 0.116 0.000 1.307 143 F CB -0.737 38.351 39.000 0.147 0.000 1.019 143 F HN -0.155 nan 8.300 nan 0.000 0.489 144 A N -0.238 122.610 122.820 0.048 0.000 1.902 144 A HA -0.230 4.071 4.320 -0.032 0.000 0.217 144 A C 2.258 179.750 177.584 -0.153 0.000 1.181 144 A CA 1.768 53.754 52.037 -0.085 0.000 0.623 144 A CB -0.967 18.041 19.000 0.013 0.000 0.818 144 A HN 0.526 nan 8.150 nan 0.000 0.443 145 E N -1.471 118.715 120.200 -0.023 0.000 2.051 145 E HA -0.248 4.083 4.350 -0.032 0.000 0.192 145 E C 1.903 178.448 176.600 -0.092 0.000 0.991 145 E CA 1.538 57.932 56.400 -0.010 0.000 0.799 145 E CB -0.377 29.391 29.700 0.114 0.000 0.748 145 E HN 0.668 nan 8.360 nan 0.000 0.449 146 Y N 1.535 121.657 120.300 -0.296 0.000 2.128 146 Y HA -0.199 4.332 4.550 -0.032 0.000 0.284 146 Y C 2.423 177.900 175.900 -0.705 0.000 1.154 146 Y CA 1.943 59.722 58.100 -0.534 0.000 1.149 146 Y CB -0.746 37.086 38.460 -1.046 0.000 0.976 146 Y HN -0.012 nan 8.280 nan 0.000 0.505 147 S N 0.542 115.556 115.700 -1.144 0.000 2.370 147 S HA -0.238 4.213 4.470 -0.032 0.000 0.226 147 S C 2.116 175.877 174.600 -1.399 0.000 1.033 147 S CA 1.472 58.761 58.200 -1.519 0.000 1.011 147 S CB -0.451 61.963 63.200 -1.310 0.000 0.852 147 S HN 0.505 nan 8.310 nan 0.000 0.457 148 R N 0.825 120.903 120.500 -0.704 0.000 2.083 148 R HA -0.117 4.203 4.340 -0.032 0.000 0.237 148 R C 2.075 178.170 176.300 -0.342 0.000 1.137 148 R CA 1.607 57.488 56.100 -0.364 0.000 0.951 148 R CB -0.493 29.703 30.300 -0.173 0.000 0.851 148 R HN 0.274 nan 8.270 nan 0.000 0.434 149 V N 1.459 121.168 119.914 -0.341 0.000 2.295 149 V HA -0.272 3.829 4.120 -0.032 0.000 0.246 149 V C 2.414 178.290 176.094 -0.364 0.000 1.049 149 V CA 1.820 63.964 62.300 -0.260 0.000 1.024 149 V CB -0.434 31.307 31.823 -0.137 0.000 0.648 149 V HN 0.360 nan 8.190 nan 0.000 0.447 150 L N -1.281 119.647 121.223 -0.492 0.000 2.042 150 L HA -0.176 4.145 4.340 -0.032 0.000 0.210 150 L C 2.522 179.288 176.870 -0.173 0.000 1.076 150 L CA 1.618 56.254 54.840 -0.340 0.000 0.749 150 L CB -0.706 41.135 42.059 -0.363 0.000 0.893 150 L HN 0.269 nan 8.230 nan 0.000 0.432 151 F N 0.492 120.213 119.950 -0.382 0.000 2.146 151 F HA -0.134 4.373 4.527 -0.032 0.000 0.298 151 F C 2.588 178.272 175.800 -0.194 0.000 1.096 151 F CA 0.830 58.604 58.000 -0.376 0.000 1.275 151 F CB -0.890 37.840 39.000 -0.451 0.000 1.008 151 F HN 0.110 nan 8.300 nan 0.000 0.480 152 E N -0.175 120.003 120.200 -0.037 0.000 2.106 152 E HA -0.151 4.180 4.350 -0.032 0.000 0.192 152 E C 1.860 178.409 176.600 -0.085 0.000 0.984 152 E CA 0.936 57.300 56.400 -0.061 0.000 0.806 152 E CB -0.195 29.455 29.700 -0.084 0.000 0.750 152 E HN 0.419 nan 8.360 nan 0.000 0.458 153 N N -0.451 118.117 118.700 -0.219 0.000 2.368 153 N HA -0.020 4.701 4.740 -0.032 0.000 0.176 153 N C 0.908 176.316 175.510 -0.169 0.000 1.021 153 N CA 0.847 53.690 53.050 -0.345 0.000 0.888 153 N CB 0.268 38.298 38.487 -0.761 0.000 0.995 153 N HN 0.114 nan 8.380 nan 0.000 0.437 154 F N -0.607 119.477 119.950 0.222 0.000 2.746 154 F HA 0.372 4.880 4.527 -0.031 0.000 0.313 154 F C 2.199 178.225 175.800 0.377 0.000 1.095 154 F CA -0.545 57.632 58.000 0.295 0.000 1.224 154 F CB -0.592 38.630 39.000 0.369 0.000 1.060 154 F HN -0.123 nan 8.300 nan 0.000 0.584 155 G N 0.707 109.813 108.800 0.510 0.000 2.509 155 G HA2 -0.211 3.730 3.960 -0.032 0.000 0.218 155 G HA3 -0.211 3.730 3.960 -0.032 0.000 0.218 155 G C 1.397 176.452 174.900 0.258 0.000 1.124 155 G CA 1.103 46.471 45.100 0.447 0.000 0.776 155 G HN 0.411 nan 8.290 nan 0.000 0.547 156 D N 0.605 121.122 120.400 0.195 0.000 2.219 156 D HA -0.077 4.544 4.640 -0.032 0.000 0.205 156 D C 2.187 178.569 176.300 0.136 0.000 0.970 156 D CA 0.668 54.744 54.000 0.127 0.000 0.851 156 D CB -0.212 40.649 40.800 0.102 0.000 0.943 156 D HN 0.362 nan 8.370 nan 0.000 0.488 157 R N -0.322 120.286 120.500 0.181 0.000 2.257 157 R HA 0.258 4.579 4.340 -0.032 0.000 0.195 157 R C 0.208 176.582 176.300 0.123 0.000 0.921 157 R CA -0.048 56.136 56.100 0.141 0.000 1.069 157 R CB 1.108 31.489 30.300 0.136 0.000 1.115 157 R HN -0.044 nan 8.270 nan 0.000 0.571 158 V N 2.582 122.597 119.914 0.168 0.000 2.406 158 V HA 0.174 4.274 4.120 -0.032 0.000 0.272 158 V C 0.458 176.645 176.094 0.156 0.000 1.043 158 V CA -0.039 62.260 62.300 -0.003 0.000 0.915 158 V CB 1.596 33.220 31.823 -0.332 0.000 0.988 158 V HN 0.141 nan 8.190 nan 0.000 0.466 159 K N 2.558 122.964 120.400 0.011 0.000 2.438 159 K HA 0.313 4.613 4.320 -0.032 0.000 0.206 159 K C -0.105 176.538 176.600 0.070 0.000 1.081 159 K CA -0.004 56.382 56.287 0.165 0.000 1.053 159 K CB 0.587 33.148 32.500 0.101 0.000 0.908 159 K HN 0.526 nan 8.250 nan 0.000 0.556 160 N N 0.269 118.768 118.700 -0.334 0.000 2.448 160 N HA 0.231 4.951 4.740 -0.032 0.000 0.279 160 N C -1.299 173.781 175.510 -0.716 0.000 1.025 160 N CA -0.292 52.384 53.050 -0.624 0.000 0.898 160 N CB 1.164 38.809 38.487 -1.404 0.000 1.303 160 N HN -0.080 nan 8.380 nan 0.000 0.495 161 W N 2.026 123.138 121.300 -0.314 0.000 2.936 161 W HA 0.601 5.243 4.660 -0.031 0.000 0.338 161 W C -0.277 176.140 176.519 -0.170 0.000 1.121 161 W CA -0.533 56.670 57.345 -0.237 0.000 1.209 161 W CB 1.502 30.791 29.460 -0.286 0.000 1.420 161 W HN 0.193 nan 8.180 nan 0.000 0.516 162 I N 2.147 122.789 120.570 0.120 0.000 2.466 162 I HA 0.205 4.356 4.170 -0.032 0.000 0.289 162 I C 1.206 177.380 176.117 0.096 0.000 1.026 162 I CA -0.480 60.836 61.300 0.027 0.000 1.078 162 I CB 2.328 40.337 38.000 0.016 0.000 1.249 162 I HN 0.636 nan 8.210 nan 0.000 0.429 163 T N 4.238 118.841 114.554 0.082 0.000 2.698 163 T HA 0.144 4.475 4.350 -0.032 0.000 0.260 163 T C 0.531 175.411 174.700 0.300 0.000 1.044 163 T CA 0.813 63.074 62.100 0.267 0.000 1.149 163 T CB -0.031 69.061 68.868 0.375 0.000 0.864 163 T HN 0.351 nan 8.240 nan 0.000 0.419 164 L N 1.330 122.599 121.223 0.077 0.000 2.408 164 L HA 0.514 4.835 4.340 -0.032 0.000 0.268 164 L C -0.948 175.852 176.870 -0.116 0.000 0.986 164 L CA -1.055 53.803 54.840 0.030 0.000 0.820 164 L CB 2.002 43.965 42.059 -0.159 0.000 1.303 164 L HN 0.073 nan 8.230 nan 0.000 0.411 165 N N 2.441 121.098 118.700 -0.072 0.000 2.406 165 N HA 0.149 4.870 4.740 -0.032 0.000 0.251 165 N C -0.693 174.795 175.510 -0.035 0.000 1.069 165 N CA 0.022 52.938 53.050 -0.223 0.000 0.947 165 N CB 0.343 38.404 38.487 -0.710 0.000 1.111 165 N HN 0.581 nan 8.380 nan 0.000 0.497 166 E N 1.977 122.111 120.200 -0.111 0.000 2.291 166 E HA -0.166 4.165 4.350 -0.032 0.000 0.181 166 E C -1.803 174.754 176.600 -0.071 0.000 1.480 166 E CA 0.054 56.458 56.400 0.006 0.000 0.674 166 E CB -0.514 29.295 29.700 0.182 0.000 1.108 166 E HN 0.670 nan 8.360 nan 0.000 0.357 167 P HA -0.213 nan 4.420 nan 0.000 0.219 167 P C 1.294 178.485 177.300 -0.181 0.000 1.146 167 P CA 1.163 64.001 63.100 -0.436 0.000 0.808 167 P CB -0.064 31.135 31.700 -0.835 0.000 0.779 168 W N 1.067 122.290 121.300 -0.127 0.000 2.338 168 W HA -0.192 4.449 4.660 -0.031 0.000 0.304 168 W C 2.050 178.427 176.519 -0.236 0.000 1.212 168 W CA 1.453 58.787 57.345 -0.020 0.000 1.264 168 W CB -0.778 28.687 29.460 0.008 0.000 1.142 168 W HN -0.295 nan 8.180 nan 0.000 0.512 169 V N -0.122 119.778 119.914 -0.022 0.000 2.323 169 V HA -0.294 3.807 4.120 -0.032 0.000 0.244 169 V C 2.131 177.853 176.094 -0.621 0.000 1.041 169 V CA 1.739 63.848 62.300 -0.319 0.000 1.025 169 V CB -1.214 30.493 31.823 -0.194 0.000 0.656 169 V HN 0.109 nan 8.190 nan 0.000 0.451 170 V N 0.523 120.077 119.914 -0.601 0.000 2.282 170 V HA -0.337 3.763 4.120 -0.032 0.000 0.249 170 V C 2.661 178.533 176.094 -0.370 0.000 1.057 170 V CA 2.447 64.408 62.300 -0.565 0.000 1.032 170 V CB -1.211 30.308 31.823 -0.507 0.000 0.645 170 V HN 0.573 nan 8.190 nan 0.000 0.447 171 A N -0.144 122.418 122.820 -0.430 0.000 1.840 171 A HA -0.080 4.221 4.320 -0.032 0.000 0.214 171 A C 2.108 179.391 177.584 -0.501 0.000 1.198 171 A CA 1.737 53.534 52.037 -0.401 0.000 0.608 171 A CB -0.438 18.292 19.000 -0.451 0.000 0.839 171 A HN 0.384 nan 8.150 nan 0.000 0.443 172 I N -0.071 119.954 120.570 -0.907 0.000 2.277 172 I HA -0.094 4.057 4.170 -0.032 0.000 0.243 172 I C 2.467 177.912 176.117 -1.119 0.000 1.094 172 I CA 1.052 61.653 61.300 -1.165 0.000 1.393 172 I CB -1.364 35.515 38.000 -1.869 0.000 1.078 172 I HN 0.118 nan 8.210 nan 0.000 0.417 173 V N 1.224 120.528 119.914 -1.017 0.000 2.548 173 V HA -0.060 4.041 4.120 -0.032 0.000 0.249 173 V C 2.543 178.329 176.094 -0.513 0.000 1.055 173 V CA 1.761 63.641 62.300 -0.700 0.000 1.065 173 V CB -1.284 30.126 31.823 -0.687 0.000 0.681 173 V HN 0.495 nan 8.190 nan 0.000 0.462 174 G N -1.268 107.225 108.800 -0.511 0.000 2.494 174 G HA2 -0.115 3.826 3.960 -0.032 0.000 0.216 174 G HA3 -0.115 3.826 3.960 -0.032 0.000 0.216 174 G C 1.139 175.654 174.900 -0.642 0.000 1.140 174 G CA 0.554 45.323 45.100 -0.552 0.000 0.801 174 G HN 0.666 nan 8.290 nan 0.000 0.536 175 H N -2.200 116.672 119.070 -0.329 0.000 3.440 175 H HA 0.336 4.872 4.556 -0.032 0.000 0.259 175 H C 1.529 176.719 175.328 -0.230 0.000 1.120 175 H CA -0.262 55.644 56.048 -0.236 0.000 1.191 175 H CB 0.780 30.416 29.762 -0.210 0.000 1.537 175 H HN 0.226 nan 8.280 nan 0.000 0.547 176 L N -0.855 120.227 121.223 -0.234 0.000 2.433 176 L HA 0.133 4.454 4.340 -0.032 0.000 0.200 176 L C 0.972 177.828 176.870 -0.023 0.000 1.059 176 L CA 1.146 55.872 54.840 -0.190 0.000 0.835 176 L CB -0.188 41.679 42.059 -0.321 0.000 1.076 176 L HN 0.053 nan 8.230 nan 0.000 0.481 177 Y N 0.747 120.966 120.300 -0.136 0.000 2.475 177 Y HA 0.396 4.926 4.550 -0.032 0.000 0.289 177 Y C 2.018 177.869 175.900 -0.080 0.000 1.121 177 Y CA -0.041 58.002 58.100 -0.096 0.000 1.257 177 Y CB -1.001 37.386 38.460 -0.123 0.000 1.026 177 Y HN 0.296 nan 8.280 nan 0.000 0.555 178 G N -0.299 108.510 108.800 0.015 0.000 2.168 178 G HA2 -0.296 3.645 3.960 -0.032 0.000 0.257 178 G HA3 -0.296 3.645 3.960 -0.032 0.000 0.257 178 G C 1.072 176.016 174.900 0.073 0.000 0.997 178 G CA 0.620 45.716 45.100 -0.007 0.000 0.708 178 G HN 0.298 nan 8.290 nan 0.000 0.520 179 V N -0.545 119.402 119.914 0.055 0.000 2.788 179 V HA 0.134 4.235 4.120 -0.032 0.000 0.251 179 V C 1.338 177.588 176.094 0.260 0.000 1.068 179 V CA 1.625 64.026 62.300 0.169 0.000 1.090 179 V CB -0.222 31.654 31.823 0.087 0.000 0.710 179 V HN 0.666 nan 8.190 nan 0.000 0.467 180 H N -1.445 117.462 119.070 -0.271 0.000 2.710 180 H HA 0.657 5.194 4.556 -0.032 0.000 0.361 180 H C 0.238 174.680 175.328 -1.477 0.000 1.175 180 H CA -0.669 54.988 56.048 -0.653 0.000 1.206 180 H CB 1.557 31.097 29.762 -0.371 0.000 1.750 180 H HN 0.321 nan 8.280 nan 0.000 0.553 181 A N 2.168 123.731 122.820 -2.096 0.000 2.531 181 A HA 0.035 4.335 4.320 -0.032 0.000 0.236 181 A C -1.641 175.434 177.584 -0.848 0.000 1.062 181 A CA -0.864 50.144 52.037 -1.715 0.000 0.760 181 A CB -0.155 17.880 19.000 -1.610 0.000 0.995 181 A HN 0.593 nan 8.150 nan 0.000 0.501 182 P HA 0.124 nan 4.420 nan 0.000 0.253 182 P C 0.713 177.830 177.300 -0.304 0.000 1.260 182 P CA 0.947 63.792 63.100 -0.425 0.000 0.800 182 P CB 0.026 31.592 31.700 -0.224 0.000 1.162 183 G N 0.110 108.648 108.800 -0.437 0.000 2.212 183 G HA2 -0.249 3.692 3.960 -0.032 0.000 0.255 183 G HA3 -0.249 3.692 3.960 -0.032 0.000 0.255 183 G C -0.067 174.810 174.900 -0.038 0.000 1.062 183 G CA -0.200 44.860 45.100 -0.068 0.000 0.815 183 G HN 0.258 nan 8.290 nan 0.000 0.497 184 M N -0.524 118.988 119.600 -0.146 0.000 2.409 184 M HA 0.561 5.022 4.480 -0.032 0.000 0.329 184 M C 0.839 177.115 176.300 -0.040 0.000 1.180 184 M CA -0.431 54.830 55.300 -0.065 0.000 1.053 184 M CB 1.390 33.963 32.600 -0.045 0.000 1.586 184 M HN 0.067 nan 8.290 nan 0.000 0.461 185 R N 1.892 122.392 120.500 0.000 0.000 2.547 185 R HA 0.282 4.602 4.340 -0.032 0.000 0.280 185 R C -1.530 174.780 176.300 0.017 0.000 1.630 185 R CA -0.327 55.781 56.100 0.013 0.000 1.470 185 R CB 0.617 30.938 30.300 0.034 0.000 1.178 185 R HN 0.588 nan 8.270 nan 0.000 0.591 186 D N 2.727 123.133 120.400 0.011 0.000 2.764 186 D HA 0.102 4.723 4.640 -0.032 0.000 0.227 186 D C 0.307 176.607 176.300 0.000 0.000 1.347 186 D CA -0.466 53.551 54.000 0.027 0.000 0.953 186 D CB 1.727 42.555 40.800 0.046 0.000 1.476 186 D HN 0.321 nan 8.370 nan 0.000 0.585 187 I N 3.654 124.194 120.570 -0.051 0.000 2.546 187 I HA -0.200 3.950 4.170 -0.032 0.000 0.255 187 I C 1.103 177.101 176.117 -0.199 0.000 1.163 187 I CA 0.900 62.060 61.300 -0.233 0.000 1.457 187 I CB 0.148 37.791 38.000 -0.595 0.000 1.092 187 I HN 0.413 nan 8.210 nan 0.000 0.434 188 Y N -0.294 119.910 120.300 -0.160 0.000 2.200 188 Y HA -0.195 4.336 4.550 -0.032 0.000 0.290 188 Y C 2.461 178.362 175.900 0.001 0.000 1.137 188 Y CA 1.480 59.569 58.100 -0.018 0.000 1.163 188 Y CB -0.947 37.516 38.460 0.006 0.000 0.988 188 Y HN -0.058 nan 8.280 nan 0.000 0.518 189 V N -0.132 119.861 119.914 0.130 0.000 2.295 189 V HA -0.349 3.752 4.120 -0.032 0.000 0.246 189 V C 2.529 178.576 176.094 -0.079 0.000 1.049 189 V CA 1.779 64.100 62.300 0.034 0.000 1.024 189 V CB -1.406 30.445 31.823 0.046 0.000 0.648 189 V HN 0.466 nan 8.190 nan 0.000 0.447 190 A N -0.526 122.228 122.820 -0.110 0.000 1.908 190 A HA -0.212 4.088 4.320 -0.032 0.000 0.218 190 A C 2.031 179.392 177.584 -0.371 0.000 1.181 190 A CA 2.027 53.892 52.037 -0.285 0.000 0.627 190 A CB -0.746 18.046 19.000 -0.347 0.000 0.818 190 A HN 0.493 nan 8.150 nan 0.000 0.445 191 F N -0.479 119.366 119.950 -0.174 0.000 2.325 191 F HA -0.009 4.499 4.527 -0.032 0.000 0.299 191 F C 2.511 178.246 175.800 -0.108 0.000 1.090 191 F CA 1.249 59.149 58.000 -0.167 0.000 1.392 191 F CB -0.153 38.724 39.000 -0.205 0.000 1.053 191 F HN 0.090 nan 8.300 nan 0.000 0.521 192 R N -0.065 120.477 120.500 0.069 0.000 2.115 192 R HA -0.093 4.228 4.340 -0.032 0.000 0.230 192 R C 2.436 178.761 176.300 0.043 0.000 1.111 192 R CA 1.058 57.205 56.100 0.077 0.000 0.976 192 R CB -0.620 29.721 30.300 0.069 0.000 0.870 192 R HN 0.258 nan 8.270 nan 0.000 0.445 193 A N 0.669 123.431 122.820 -0.097 0.000 1.902 193 A HA -0.118 4.183 4.320 -0.032 0.000 0.217 193 A C 2.319 179.843 177.584 -0.100 0.000 1.181 193 A CA 1.340 53.284 52.037 -0.155 0.000 0.623 193 A CB -0.593 18.120 19.000 -0.478 0.000 0.818 193 A HN 0.105 nan 8.150 nan 0.000 0.443 194 V N -0.401 119.445 119.914 -0.113 0.000 2.252 194 V HA -0.345 3.756 4.120 -0.032 0.000 0.249 194 V C 2.501 178.714 176.094 0.199 0.000 1.056 194 V CA 2.717 65.033 62.300 0.027 0.000 1.022 194 V CB -1.010 30.744 31.823 -0.116 0.000 0.641 194 V HN 0.826 nan 8.190 nan 0.000 0.445 195 H N 0.556 119.695 119.070 0.115 0.000 2.353 195 H HA -0.098 4.439 4.556 -0.032 0.000 0.300 195 H C 2.216 177.640 175.328 0.160 0.000 1.090 195 H CA 1.974 58.148 56.048 0.210 0.000 1.327 195 H CB -0.068 29.814 29.762 0.201 0.000 1.383 195 H HN 0.357 nan 8.280 nan 0.000 0.508 196 N N -0.020 118.752 118.700 0.121 0.000 2.331 196 N HA -0.090 4.631 4.740 -0.032 0.000 0.180 196 N C 2.007 177.578 175.510 0.102 0.000 1.019 196 N CA 0.682 53.783 53.050 0.086 0.000 0.881 196 N CB -0.141 38.427 38.487 0.134 0.000 0.972 196 N HN 0.356 nan 8.380 nan 0.000 0.435 197 L N 0.655 121.892 121.223 0.024 0.000 2.017 197 L HA -0.130 4.191 4.340 -0.032 0.000 0.208 197 L C 2.248 179.093 176.870 -0.042 0.000 1.073 197 L CA 0.953 55.686 54.840 -0.178 0.000 0.745 197 L CB -0.456 41.386 42.059 -0.362 0.000 0.894 197 L HN 0.107 nan 8.230 nan 0.000 0.432 198 L N -0.787 120.476 121.223 0.067 0.000 2.012 198 L HA -0.253 4.068 4.340 -0.032 0.000 0.210 198 L C 2.853 179.757 176.870 0.057 0.000 1.073 198 L CA 1.428 56.329 54.840 0.101 0.000 0.748 198 L CB -0.476 41.640 42.059 0.094 0.000 0.891 198 L HN 0.207 nan 8.230 nan 0.000 0.431 199 R N -0.366 120.106 120.500 -0.046 0.000 2.081 199 R HA -0.153 4.168 4.340 -0.032 0.000 0.235 199 R C 2.396 178.721 176.300 0.042 0.000 1.131 199 R CA 1.366 57.445 56.100 -0.035 0.000 0.960 199 R CB -0.513 29.736 30.300 -0.084 0.000 0.856 199 R HN 0.381 nan 8.270 nan 0.000 0.436 200 A N 0.532 123.401 122.820 0.082 0.000 1.873 200 A HA -0.223 4.078 4.320 -0.032 0.000 0.215 200 A C 1.939 179.662 177.584 0.232 0.000 1.186 200 A CA 1.742 53.878 52.037 0.165 0.000 0.616 200 A CB -0.788 18.287 19.000 0.125 0.000 0.823 200 A HN 0.482 nan 8.150 nan 0.000 0.442 201 H N 0.432 119.516 119.070 0.023 0.000 2.289 201 H HA -0.155 4.382 4.556 -0.032 0.000 0.294 201 H C 2.056 177.431 175.328 0.079 0.000 1.095 201 H CA 2.716 58.801 56.048 0.061 0.000 1.256 201 H CB -0.389 29.349 29.762 -0.039 0.000 1.359 201 H HN 0.373 nan 8.280 nan 0.000 0.487 202 A N 0.936 123.655 122.820 -0.168 0.000 1.930 202 A HA -0.125 4.175 4.320 -0.032 0.000 0.217 202 A C 2.451 179.960 177.584 -0.124 0.000 1.175 202 A CA 1.377 53.284 52.037 -0.216 0.000 0.627 202 A CB -0.373 18.600 19.000 -0.045 0.000 0.815 202 A HN 0.376 nan 8.150 nan 0.000 0.443 203 R N -0.341 120.146 120.500 -0.022 0.000 2.096 203 R HA -0.084 4.237 4.340 -0.032 0.000 0.235 203 R C 2.392 178.701 176.300 0.015 0.000 1.127 203 R CA 1.401 57.508 56.100 0.012 0.000 0.968 203 R CB -0.967 29.366 30.300 0.057 0.000 0.861 203 R HN 0.537 nan 8.270 nan 0.000 0.440 204 A N 0.434 123.281 122.820 0.044 0.000 1.898 204 A HA -0.084 4.217 4.320 -0.032 0.000 0.216 204 A C 2.448 180.067 177.584 0.059 0.000 1.181 204 A CA 1.315 53.374 52.037 0.037 0.000 0.620 204 A CB -0.465 18.574 19.000 0.065 0.000 0.819 204 A HN 0.098 nan 8.150 nan 0.000 0.442 205 V N 0.369 120.217 119.914 -0.110 0.000 2.343 205 V HA -0.278 3.823 4.120 -0.032 0.000 0.247 205 V C 2.523 178.602 176.094 -0.026 0.000 1.051 205 V CA 2.372 64.591 62.300 -0.134 0.000 1.036 205 V CB -0.690 30.962 31.823 -0.285 0.000 0.654 205 V HN 0.677 nan 8.190 nan 0.000 0.451 206 K N 0.034 120.409 120.400 -0.042 0.000 2.032 206 K HA -0.180 4.121 4.320 -0.032 0.000 0.209 206 K C 2.082 178.676 176.600 -0.010 0.000 1.048 206 K CA 1.803 58.074 56.287 -0.026 0.000 0.927 206 K CB -0.236 32.247 32.500 -0.029 0.000 0.712 206 K HN 0.330 nan 8.250 nan 0.000 0.441 207 V N 1.103 121.032 119.914 0.025 0.000 2.343 207 V HA -0.238 3.863 4.120 -0.032 0.000 0.247 207 V C 2.068 178.173 176.094 0.020 0.000 1.051 207 V CA 1.906 64.236 62.300 0.050 0.000 1.036 207 V CB -0.628 31.252 31.823 0.094 0.000 0.654 207 V HN 0.340 nan 8.190 nan 0.000 0.451 208 F N 1.425 121.244 119.950 -0.219 0.000 2.126 208 F HA -0.198 4.310 4.527 -0.032 0.000 0.299 208 F C 2.559 178.088 175.800 -0.452 0.000 1.096 208 F CA 1.651 59.215 58.000 -0.728 0.000 1.255 208 F CB -0.211 38.273 39.000 -0.860 0.000 0.997 208 F HN 0.005 nan 8.300 nan 0.000 0.479 209 R N 0.818 121.207 120.500 -0.186 0.000 2.120 209 R HA -0.137 4.184 4.340 -0.032 0.000 0.234 209 R C 1.907 178.064 176.300 -0.237 0.000 1.123 209 R CA 1.582 57.558 56.100 -0.206 0.000 0.975 209 R CB -1.100 29.154 30.300 -0.077 0.000 0.866 209 R HN 0.501 nan 8.270 nan 0.000 0.446 210 E N -0.438 119.644 120.200 -0.196 0.000 2.371 210 E HA -0.049 4.282 4.350 -0.032 0.000 0.194 210 E C 1.138 177.621 176.600 -0.194 0.000 1.012 210 E CA 1.371 57.678 56.400 -0.155 0.000 0.860 210 E CB 0.263 29.907 29.700 -0.094 0.000 0.811 210 E HN 0.480 nan 8.360 nan 0.000 0.502 211 T N -3.397 110.973 114.554 -0.306 0.000 2.966 211 T HA 0.183 4.514 4.350 -0.032 0.000 0.254 211 T C 0.421 174.882 174.700 -0.399 0.000 0.961 211 T CA -0.333 61.600 62.100 -0.278 0.000 0.915 211 T CB 0.477 69.251 68.868 -0.156 0.000 1.186 211 T HN -0.132 nan 8.240 nan 0.000 0.505 212 V N 2.179 121.663 119.914 -0.716 0.000 2.407 212 V HA 0.774 4.875 4.120 -0.032 0.000 0.291 212 V C 0.170 175.917 176.094 -0.578 0.000 1.018 212 V CA -1.169 60.697 62.300 -0.723 0.000 0.842 212 V CB 0.864 32.005 31.823 -1.137 0.000 0.996 212 V HN 0.656 nan 8.190 nan 0.000 0.426 213 K N 1.266 121.489 120.400 -0.296 0.000 2.174 213 K HA 0.543 4.844 4.320 -0.032 0.000 0.275 213 K C 0.807 177.338 176.600 -0.116 0.000 1.015 213 K CA 0.274 56.450 56.287 -0.184 0.000 0.933 213 K CB -0.117 nan 32.500 nan 0.000 1.025 213 K HN 1.796 nan 8.250 nan 0.000 0.463 214 D N -0.437 119.921 120.400 -0.070 0.000 2.751 214 D HA -0.040 4.581 4.640 -0.032 0.000 0.233 214 D C 0.668 176.995 176.300 0.045 0.000 1.149 214 D CA 1.657 55.656 54.000 -0.001 0.000 0.682 214 D CB -1.613 nan 40.800 nan 0.000 1.068 214 D HN 1.495 nan 8.370 nan 0.000 0.429 215 G N -2.055 106.776 108.800 0.051 0.000 2.489 215 G HA2 0.998 4.938 3.960 -0.032 0.000 0.327 215 G HA3 0.998 4.938 3.960 -0.032 0.000 0.327 215 G C -0.166 174.980 174.900 0.410 0.000 1.189 215 G CA 0.553 45.816 45.100 0.271 0.000 0.962 215 G HN 1.289 nan 8.290 nan 0.000 0.486 216 K N -0.141 120.504 120.400 0.408 0.000 2.324 216 K HA 0.790 5.091 4.320 -0.032 0.000 0.253 216 K C -1.142 175.525 176.600 0.112 0.000 0.932 216 K CA -0.792 55.673 56.287 0.297 0.000 0.799 216 K CB 1.975 34.630 32.500 0.259 0.000 1.154 216 K HN 0.757 nan 8.250 nan 0.000 0.425 217 I N 1.198 121.685 120.570 -0.139 0.000 2.647 217 I HA 0.798 4.949 4.170 -0.032 0.000 0.295 217 I C 0.202 175.965 176.117 -0.591 0.000 1.078 217 I CA -0.436 60.571 61.300 -0.487 0.000 1.048 217 I CB 2.281 39.584 38.000 -1.162 0.000 1.239 217 I HN 0.864 nan 8.210 nan 0.000 0.421 218 G N 6.327 114.556 108.800 -0.951 0.000 2.911 218 G HA2 0.672 4.613 3.960 -0.032 0.000 0.299 218 G HA3 0.672 4.613 3.960 -0.032 0.000 0.299 218 G C -1.950 172.564 174.900 -0.642 0.000 1.283 218 G CA -0.583 43.762 45.100 -1.259 0.000 0.805 218 G HN 0.697 nan 8.290 nan 0.000 0.548 219 I N -0.870 119.337 120.570 -0.606 0.000 2.841 219 I HA 0.608 4.759 4.170 -0.032 0.000 0.298 219 I C -1.516 174.156 176.117 -0.742 0.000 1.304 219 I CA -0.904 60.057 61.300 -0.565 0.000 1.019 219 I CB 2.249 39.846 38.000 -0.672 0.000 1.282 219 I HN 0.371 nan 8.210 nan 0.000 0.432 220 V N 6.737 126.203 119.914 -0.747 0.000 2.459 220 V HA 0.525 4.626 4.120 -0.032 0.000 0.295 220 V C -0.862 174.744 176.094 -0.814 0.000 1.029 220 V CA -0.285 61.647 62.300 -0.613 0.000 0.874 220 V CB 1.443 33.108 31.823 -0.264 0.000 0.985 220 V HN 0.448 nan 8.190 nan 0.000 0.438 221 F N 3.662 123.627 119.950 0.025 0.000 2.522 221 F HA 0.514 5.022 4.527 -0.032 0.000 0.324 221 F C 0.572 176.442 175.800 0.116 0.000 1.077 221 F CA -1.211 56.819 58.000 0.050 0.000 0.944 221 F CB 1.276 40.360 39.000 0.139 0.000 1.175 221 F HN 0.550 nan 8.300 nan 0.000 0.468 222 N N 2.150 121.018 118.700 0.280 0.000 2.513 222 N HA 0.323 5.043 4.740 -0.032 0.000 0.274 222 N C -1.249 174.384 175.510 0.205 0.000 1.189 222 N CA -0.375 52.794 53.050 0.199 0.000 0.975 222 N CB 1.181 39.730 38.487 0.104 0.000 1.157 222 N HN 0.648 nan 8.380 nan 0.000 0.465 223 N N -0.716 118.117 118.700 0.223 0.000 2.308 223 N HA 0.364 5.085 4.740 -0.032 0.000 0.283 223 N C -1.052 174.587 175.510 0.215 0.000 1.105 223 N CA -0.669 52.545 53.050 0.275 0.000 0.840 223 N CB 2.367 41.144 38.487 0.483 0.000 1.633 223 N HN 0.748 nan 8.380 nan 0.000 0.476 224 G N 0.103 108.949 108.800 0.076 0.000 2.453 224 G HA2 0.385 4.326 3.960 -0.032 0.000 0.323 224 G HA3 0.385 4.326 3.960 -0.032 0.000 0.323 224 G C -1.624 173.135 174.900 -0.236 0.000 1.198 224 G CA -0.256 44.706 45.100 -0.229 0.000 0.959 224 G HN 0.441 nan 8.290 nan 0.000 0.482 225 Y N 2.294 122.477 120.300 -0.196 0.000 2.535 225 Y HA 0.575 5.106 4.550 -0.031 0.000 0.349 225 Y C -1.012 174.601 175.900 -0.478 0.000 0.992 225 Y CA -2.245 55.679 58.100 -0.294 0.000 1.248 225 Y CB -0.187 38.243 38.460 -0.051 0.000 1.124 225 Y HN 0.252 nan 8.280 nan 0.000 0.520 226 F N 4.347 124.092 119.950 -0.341 0.000 2.411 226 F HA 0.419 4.928 4.527 -0.031 0.000 0.350 226 F C 0.260 175.688 175.800 -0.620 0.000 1.114 226 F CA -0.498 57.297 58.000 -0.342 0.000 1.135 226 F CB 0.876 39.788 39.000 -0.148 0.000 1.120 226 F HN 0.384 nan 8.300 nan 0.000 0.495 227 E N 4.336 124.341 120.200 -0.325 0.000 2.277 227 E HA 0.392 4.723 4.350 -0.032 0.000 0.266 227 E C -2.659 173.878 176.600 -0.105 0.000 0.901 227 E CA -2.380 53.833 56.400 -0.311 0.000 0.782 227 E CB 2.178 31.649 29.700 -0.381 0.000 1.228 227 E HN 0.209 nan 8.360 nan 0.000 0.424 228 P HA 0.071 nan 4.420 nan 0.000 0.277 228 P C -0.256 177.040 177.300 -0.007 0.000 1.240 228 P CA -0.042 63.045 63.100 -0.021 0.000 0.798 228 P CB 1.291 32.987 31.700 -0.006 0.000 0.979 229 A N 2.237 125.062 122.820 0.008 0.000 2.014 229 A HA 0.070 4.371 4.320 -0.032 0.000 0.218 229 A C 1.146 178.743 177.584 0.021 0.000 1.163 229 A CA 1.668 53.717 52.037 0.020 0.000 0.652 229 A CB -0.637 18.380 19.000 0.028 0.000 0.808 229 A HN 0.751 nan 8.150 nan 0.000 0.449 230 S N -3.723 111.989 115.700 0.020 0.000 2.776 230 S HA 0.589 5.039 4.470 -0.032 0.000 0.292 230 S C 0.185 174.795 174.600 0.018 0.000 1.187 230 S CA 0.505 58.718 58.200 0.021 0.000 0.834 230 S CB 0.994 64.209 63.200 0.024 0.000 1.199 230 S HN 0.638 nan 8.310 nan 0.000 0.514 231 E N -0.869 119.341 120.200 0.017 0.000 2.465 231 E HA 0.428 4.759 4.350 -0.032 0.000 0.191 231 E C 0.685 177.290 176.600 0.008 0.000 1.053 231 E CA 0.300 56.709 56.400 0.015 0.000 0.869 231 E CB -1.068 28.642 29.700 0.016 0.000 0.977 231 E HN 1.117 nan 8.360 nan 0.000 0.483 232 K N 1.052 121.456 120.400 0.007 0.000 2.436 232 K HA 0.133 4.434 4.320 -0.032 0.000 0.275 232 K C 0.864 177.452 176.600 -0.019 0.000 0.999 232 K CA 0.335 56.619 56.287 -0.005 0.000 0.980 232 K CB -0.217 32.284 32.500 0.002 0.000 0.919 232 K HN 0.526 nan 8.250 nan 0.000 0.484 233 E N 0.866 121.043 120.200 -0.038 0.000 2.086 233 E HA -0.272 4.059 4.350 -0.032 0.000 0.200 233 E C 2.023 178.575 176.600 -0.081 0.000 1.012 233 E CA 1.807 58.174 56.400 -0.054 0.000 0.812 233 E CB 0.200 29.856 29.700 -0.073 0.000 0.743 233 E HN 0.866 nan 8.360 nan 0.000 0.453 234 E N 1.100 121.218 120.200 -0.137 0.000 2.110 234 E HA -0.235 4.096 4.350 -0.032 0.000 0.193 234 E C 1.240 177.809 176.600 -0.052 0.000 0.988 234 E CA 1.401 57.666 56.400 -0.226 0.000 0.804 234 E CB -0.243 29.171 29.700 -0.476 0.000 0.745 234 E HN 0.232 nan 8.360 nan 0.000 0.458 235 D N 1.037 121.440 120.400 0.006 0.000 2.149 235 D HA 0.024 4.645 4.640 -0.032 0.000 0.201 235 D C 2.191 178.502 176.300 0.018 0.000 0.972 235 D CA 0.719 54.742 54.000 0.039 0.000 0.835 235 D CB -0.189 40.633 40.800 0.036 0.000 0.966 235 D HN 0.250 nan 8.370 nan 0.000 0.476 236 I N 0.234 120.809 120.570 0.009 0.000 2.315 236 I HA -0.170 3.981 4.170 -0.032 0.000 0.248 236 I C 2.479 178.613 176.117 0.028 0.000 1.117 236 I CA 0.749 62.060 61.300 0.018 0.000 1.404 236 I CB -0.070 37.941 38.000 0.019 0.000 1.071 236 I HN -0.103 nan 8.210 nan 0.000 0.419 237 R N 0.880 121.388 120.500 0.013 0.000 2.115 237 R HA -0.115 4.206 4.340 -0.032 0.000 0.230 237 R C 2.351 178.685 176.300 0.057 0.000 1.111 237 R CA 1.240 57.355 56.100 0.025 0.000 0.976 237 R CB -0.141 30.147 30.300 -0.020 0.000 0.870 237 R HN 0.362 nan 8.270 nan 0.000 0.445 238 A N 0.083 122.930 122.820 0.044 0.000 1.930 238 A HA -0.095 4.206 4.320 -0.032 0.000 0.217 238 A C 2.177 179.768 177.584 0.011 0.000 1.175 238 A CA 1.297 53.360 52.037 0.044 0.000 0.627 238 A CB -0.406 18.614 19.000 0.034 0.000 0.815 238 A HN 0.189 nan 8.150 nan 0.000 0.443 239 V N -0.235 119.678 119.914 -0.000 0.000 2.295 239 V HA -0.262 3.839 4.120 -0.032 0.000 0.246 239 V C 2.626 178.746 176.094 0.042 0.000 1.049 239 V CA 2.365 64.659 62.300 -0.010 0.000 1.024 239 V CB -0.768 31.065 31.823 0.016 0.000 0.648 239 V HN 0.621 nan 8.190 nan 0.000 0.447 240 R N -0.661 119.894 120.500 0.092 0.000 2.091 240 R HA -0.213 4.108 4.340 -0.032 0.000 0.238 240 R C 2.162 178.528 176.300 0.109 0.000 1.136 240 R CA 2.125 58.306 56.100 0.136 0.000 0.959 240 R CB -0.487 29.885 30.300 0.120 0.000 0.856 240 R HN 0.537 nan 8.270 nan 0.000 0.437 241 F N 0.037 119.970 119.950 -0.029 0.000 2.146 241 F HA -0.199 4.309 4.527 -0.032 0.000 0.298 241 F C 1.845 177.587 175.800 -0.096 0.000 1.096 241 F CA 1.352 59.315 58.000 -0.061 0.000 1.275 241 F CB -0.049 38.883 39.000 -0.114 0.000 1.008 241 F HN -0.019 nan 8.300 nan 0.000 0.480 242 M N -0.261 119.197 119.600 -0.237 0.000 2.117 242 M HA -0.198 4.263 4.480 -0.032 0.000 0.262 242 M C 2.272 178.257 176.300 -0.524 0.000 1.065 242 M CA 1.855 56.789 55.300 -0.610 0.000 1.114 242 M CB -1.866 30.034 32.600 -1.168 0.000 1.361 242 M HN 0.360 nan 8.290 nan 0.000 0.408 243 H N 0.606 119.520 119.070 -0.260 0.000 2.321 243 H HA -0.105 4.432 4.556 -0.032 0.000 0.300 243 H C 1.988 177.224 175.328 -0.153 0.000 1.087 243 H CA 2.149 58.188 56.048 -0.014 0.000 1.319 243 H CB -0.062 29.812 29.762 0.186 0.000 1.379 243 H HN 0.442 nan 8.280 nan 0.000 0.501 244 Q N -1.470 118.165 119.800 -0.275 0.000 2.124 244 Q HA -0.119 4.202 4.340 -0.032 0.000 0.202 244 Q C 1.784 177.609 176.000 -0.292 0.000 0.977 244 Q CA 1.426 57.049 55.803 -0.301 0.000 0.850 244 Q CB -0.079 28.573 28.738 -0.143 0.000 0.901 244 Q HN 0.464 nan 8.270 nan 0.000 0.429 245 F N 0.838 120.432 119.950 -0.593 0.000 2.188 245 F HA 0.076 4.584 4.527 -0.031 0.000 0.289 245 F C 1.750 177.323 175.800 -0.379 0.000 1.082 245 F CA 0.899 58.611 58.000 -0.480 0.000 1.282 245 F CB -0.171 38.338 39.000 -0.819 0.000 1.060 245 F HN -0.063 nan 8.300 nan 0.000 0.493 246 N N 0.284 118.547 118.700 -0.728 0.000 2.416 246 N HA -0.062 4.659 4.740 -0.032 0.000 0.177 246 N C -0.054 175.044 175.510 -0.687 0.000 1.036 246 N CA 0.302 52.694 53.050 -1.096 0.000 0.901 246 N CB 0.004 38.095 38.487 -0.659 0.000 0.976 246 N HN 0.258 nan 8.380 nan 0.000 0.444 247 N N -0.021 118.444 118.700 -0.393 0.000 2.671 247 N HA 0.050 4.771 4.740 -0.032 0.000 0.303 247 N C 1.008 176.316 175.510 -0.336 0.000 1.277 247 N CA -0.473 52.424 53.050 -0.253 0.000 0.933 247 N CB -0.144 38.225 38.487 -0.197 0.000 1.190 247 N HN 0.038 nan 8.380 nan 0.000 0.600 248 Y N -0.727 119.520 120.300 -0.087 0.000 2.283 248 Y HA -0.023 4.508 4.550 -0.032 0.000 0.285 248 Y C -1.243 174.423 175.900 -0.391 0.000 1.176 248 Y CA 1.049 58.927 58.100 -0.369 0.000 1.229 248 Y CB -2.264 36.094 38.460 -0.171 0.000 0.975 248 Y HN 0.441 nan 8.280 nan 0.000 0.537 249 P HA -0.173 nan 4.420 nan 0.000 0.220 249 P C 1.865 179.059 177.300 -0.177 0.000 1.148 249 P CA 1.209 64.225 63.100 -0.139 0.000 0.803 249 P CB -0.102 31.491 31.700 -0.178 0.000 0.782 250 L N -1.624 119.444 121.223 -0.258 0.000 2.089 250 L HA -0.176 4.145 4.340 -0.032 0.000 0.213 250 L C 1.764 178.337 176.870 -0.494 0.000 1.079 250 L CA 2.103 56.751 54.840 -0.320 0.000 0.758 250 L CB -1.104 40.671 42.059 -0.474 0.000 0.891 250 L HN -0.097 nan 8.230 nan 0.000 0.433 251 F N -2.421 117.393 119.950 -0.226 0.000 2.559 251 F HA 0.153 4.661 4.527 -0.032 0.000 0.286 251 F C 2.033 177.639 175.800 -0.324 0.000 1.108 251 F CA 0.168 58.018 58.000 -0.251 0.000 1.436 251 F CB -0.286 38.530 39.000 -0.307 0.000 1.130 251 F HN -0.153 nan 8.300 nan 0.000 0.584 252 L N -0.175 120.859 121.223 -0.314 0.000 2.313 252 L HA -0.103 4.218 4.340 -0.032 0.000 0.214 252 L C 1.888 178.451 176.870 -0.512 0.000 1.119 252 L CA 0.825 55.406 54.840 -0.432 0.000 0.809 252 L CB -0.537 41.133 42.059 -0.648 0.000 0.933 252 L HN 0.171 nan 8.230 nan 0.000 0.449 253 N N 0.012 118.527 118.700 -0.308 0.000 2.084 253 N HA -0.123 4.598 4.740 -0.032 0.000 0.190 253 N C -0.923 174.562 175.510 -0.042 0.000 1.030 253 N CA 1.374 54.422 53.050 -0.003 0.000 0.849 253 N CB -0.539 38.028 38.487 0.133 0.000 1.012 253 N HN 0.059 nan 8.380 nan 0.000 0.423 254 P HA -0.118 nan 4.420 nan 0.000 0.214 254 P C 1.195 178.424 177.300 -0.117 0.000 1.163 254 P CA 1.193 64.170 63.100 -0.205 0.000 0.883 254 P CB 0.061 31.547 31.700 -0.357 0.000 0.788 255 I N -2.823 117.666 120.570 -0.135 0.000 2.226 255 I HA -0.266 3.885 4.170 -0.032 0.000 0.245 255 I C 2.058 178.015 176.117 -0.266 0.000 1.100 255 I CA 1.700 62.879 61.300 -0.201 0.000 1.374 255 I CB -0.488 37.356 38.000 -0.259 0.000 1.057 255 I HN -0.044 nan 8.210 nan 0.000 0.413 256 Y N -0.141 120.131 120.300 -0.047 0.000 2.476 256 Y HA 0.100 4.630 4.550 -0.032 0.000 0.283 256 Y C 2.181 178.127 175.900 0.076 0.000 1.109 256 Y CA 0.554 58.677 58.100 0.037 0.000 1.246 256 Y CB 0.142 38.666 38.460 0.107 0.000 1.068 256 Y HN -0.036 nan 8.280 nan 0.000 0.552 257 R N -1.466 119.154 120.500 0.200 0.000 2.487 257 R HA 0.283 4.604 4.340 -0.032 0.000 0.272 257 R C 1.093 177.441 176.300 0.080 0.000 0.928 257 R CA 0.578 56.774 56.100 0.160 0.000 1.077 257 R CB 0.949 31.371 30.300 0.205 0.000 1.265 257 R HN 0.238 nan 8.270 nan 0.000 0.537 258 G N 1.721 110.541 108.800 0.034 0.000 2.143 258 G HA2 -0.249 3.692 3.960 -0.032 0.000 0.248 258 G HA3 -0.249 3.692 3.960 -0.032 0.000 0.248 258 G C -0.394 174.509 174.900 0.005 0.000 0.991 258 G CA 0.602 45.706 45.100 0.006 0.000 0.689 258 G HN 0.362 nan 8.290 nan 0.000 0.522 259 D N -1.968 118.429 120.400 -0.005 0.000 2.639 259 D HA 0.506 5.126 4.640 -0.032 0.000 0.271 259 D C -0.381 175.879 176.300 -0.067 0.000 1.254 259 D CA -0.643 53.367 54.000 0.017 0.000 0.810 259 D CB 0.698 41.569 40.800 0.118 0.000 1.351 259 D HN -0.057 nan 8.370 nan 0.000 0.427 260 Y N 0.451 120.814 120.300 0.103 0.000 2.357 260 Y HA 0.295 4.825 4.550 -0.032 0.000 0.340 260 Y C -1.408 174.514 175.900 0.037 0.000 1.260 260 Y CA -1.132 56.977 58.100 0.016 0.000 1.425 260 Y CB -0.057 38.365 38.460 -0.064 0.000 1.326 260 Y HN 0.082 nan 8.280 nan 0.000 0.580 261 P HA -0.051 nan 4.420 nan 0.000 0.267 261 P C 0.377 177.752 177.300 0.124 0.000 1.200 261 P CA 0.185 63.365 63.100 0.134 0.000 0.772 261 P CB 0.518 32.269 31.700 0.085 0.000 0.855 262 E N 2.517 122.780 120.200 0.105 0.000 2.110 262 E HA -0.161 4.170 4.350 -0.032 0.000 0.193 262 E C 1.191 177.849 176.600 0.097 0.000 0.988 262 E CA 1.217 57.672 56.400 0.092 0.000 0.804 262 E CB -0.694 29.051 29.700 0.075 0.000 0.745 262 E HN 0.365 nan 8.360 nan 0.000 0.458 263 L N 0.938 122.234 121.223 0.121 0.000 2.240 263 L HA -0.050 4.270 4.340 -0.032 0.000 0.211 263 L C 2.459 179.493 176.870 0.274 0.000 1.106 263 L CA 0.159 55.118 54.840 0.197 0.000 0.793 263 L CB -0.066 42.148 42.059 0.260 0.000 0.927 263 L HN 0.061 nan 8.230 nan 0.000 0.446 264 V N 0.284 120.296 119.914 0.163 0.000 2.307 264 V HA -0.274 3.827 4.120 -0.032 0.000 0.245 264 V C 2.384 178.507 176.094 0.047 0.000 1.045 264 V CA 1.609 64.001 62.300 0.154 0.000 1.024 264 V CB -0.282 31.610 31.823 0.114 0.000 0.651 264 V HN 0.341 nan 8.190 nan 0.000 0.449 265 L N -0.111 121.119 121.223 0.012 0.000 2.046 265 L HA -0.199 4.122 4.340 -0.032 0.000 0.208 265 L C 2.626 179.437 176.870 -0.099 0.000 1.077 265 L CA 1.967 56.758 54.840 -0.081 0.000 0.747 265 L CB -0.589 41.474 42.059 0.006 0.000 0.896 265 L HN 0.459 nan 8.230 nan 0.000 0.432 266 E N 0.190 120.386 120.200 -0.007 0.000 2.085 266 E HA -0.291 4.040 4.350 -0.032 0.000 0.194 266 E C 2.150 178.723 176.600 -0.045 0.000 0.994 266 E CA 1.533 57.921 56.400 -0.020 0.000 0.801 266 E CB -0.110 29.608 29.700 0.030 0.000 0.743 266 E HN 0.399 nan 8.360 nan 0.000 0.453 267 F N 0.538 120.396 119.950 -0.153 0.000 2.128 267 F HA 0.121 4.629 4.527 -0.032 0.000 0.295 267 F C 1.671 177.231 175.800 -0.399 0.000 1.100 267 F CA 1.629 59.498 58.000 -0.219 0.000 1.260 267 F CB -0.111 38.838 39.000 -0.084 0.000 1.009 267 F HN 0.051 nan 8.300 nan 0.000 0.476 268 A N -0.331 122.047 122.820 -0.736 0.000 2.603 268 A HA 0.269 4.570 4.320 -0.032 0.000 0.277 268 A C 1.927 178.885 177.584 -1.043 0.000 1.158 268 A CA -0.167 51.111 52.037 -1.264 0.000 0.962 268 A CB -0.596 17.404 19.000 -1.667 0.000 1.189 268 A HN 0.319 nan 8.150 nan 0.000 0.552 269 R N 0.523 120.607 120.500 -0.694 0.000 2.105 269 R HA -0.210 4.111 4.340 -0.032 0.000 0.239 269 R C 1.755 177.737 176.300 -0.529 0.000 1.135 269 R CA 1.981 57.782 56.100 -0.498 0.000 0.967 269 R CB -0.035 30.101 30.300 -0.273 0.000 0.861 269 R HN 0.397 nan 8.270 nan 0.000 0.442 270 E N -0.345 119.426 120.200 -0.715 0.000 2.265 270 E HA -0.179 4.152 4.350 -0.032 0.000 0.196 270 E C 0.895 177.136 176.600 -0.598 0.000 0.996 270 E CA 1.334 57.367 56.400 -0.611 0.000 0.832 270 E CB -0.093 29.215 29.700 -0.654 0.000 0.756 270 E HN 0.498 nan 8.360 nan 0.000 0.491 271 Y N -0.638 119.259 120.300 -0.671 0.000 2.497 271 Y HA 0.296 4.826 4.550 -0.032 0.000 0.265 271 Y C 0.787 176.445 175.900 -0.403 0.000 1.111 271 Y CA -0.327 57.309 58.100 -0.773 0.000 1.288 271 Y CB -0.186 37.709 38.460 -0.942 0.000 1.082 271 Y HN -0.086 nan 8.280 nan 0.000 0.536 272 L N 2.346 123.384 121.223 -0.309 0.000 2.436 272 L HA 0.214 4.535 4.340 -0.032 0.000 0.265 272 L C -1.980 174.835 176.870 -0.092 0.000 1.168 272 L CA -1.970 52.719 54.840 -0.251 0.000 0.815 272 L CB 0.251 41.984 42.059 -0.544 0.000 1.109 272 L HN -0.107 nan 8.230 nan 0.000 0.462 273 P HA -0.028 nan 4.420 nan 0.000 0.267 273 P C -0.740 176.602 177.300 0.070 0.000 1.200 273 P CA -0.217 62.895 63.100 0.019 0.000 0.772 273 P CB 0.371 32.069 31.700 -0.003 0.000 0.855 274 E N 2.808 123.039 120.200 0.052 0.000 2.529 274 E HA -0.101 4.230 4.350 -0.032 0.000 0.259 274 E C 0.281 176.895 176.600 0.023 0.000 0.966 274 E CA 0.270 56.694 56.400 0.039 0.000 0.937 274 E CB -0.421 29.292 29.700 0.022 0.000 0.923 274 E HN 0.338 nan 8.360 nan 0.000 0.468 275 N N 2.316 121.005 118.700 -0.019 0.000 2.782 275 N HA -0.305 4.416 4.740 -0.032 0.000 0.251 275 N C 0.417 175.855 175.510 -0.121 0.000 1.101 275 N CA 1.202 54.200 53.050 -0.086 0.000 0.764 275 N CB -2.046 36.416 38.487 -0.042 0.000 1.122 275 N HN 0.704 nan 8.380 nan 0.000 0.561 276 Y N 0.230 120.472 120.300 -0.097 0.000 2.241 276 Y HA -0.084 4.447 4.550 -0.032 0.000 0.286 276 Y C 2.105 178.014 175.900 0.015 0.000 1.166 276 Y CA 1.755 59.729 58.100 -0.211 0.000 1.203 276 Y CB -0.388 37.806 38.460 -0.443 0.000 0.977 276 Y HN 0.084 nan 8.280 nan 0.000 0.529 277 K N 0.344 120.212 120.400 -0.887 0.000 2.365 277 K HA -0.140 4.161 4.320 -0.032 0.000 0.199 277 K C 0.972 177.465 176.600 -0.177 0.000 1.045 277 K CA 1.138 57.089 56.287 -0.560 0.000 0.962 277 K CB -0.157 31.952 32.500 -0.652 0.000 0.759 277 K HN 0.365 nan 8.250 nan 0.000 0.469 278 D N 1.244 121.568 120.400 -0.127 0.000 2.221 278 D HA -0.150 4.471 4.640 -0.032 0.000 0.204 278 D C 0.943 177.255 176.300 0.020 0.000 0.982 278 D CA 1.071 55.046 54.000 -0.041 0.000 0.857 278 D CB -0.011 40.774 40.800 -0.024 0.000 0.934 278 D HN 0.220 nan 8.370 nan 0.000 0.475 279 D N -0.687 119.770 120.400 0.095 0.000 2.350 279 D HA 0.015 4.636 4.640 -0.032 0.000 0.213 279 D C 1.927 178.272 176.300 0.074 0.000 1.031 279 D CA 0.016 54.086 54.000 0.117 0.000 0.861 279 D CB 0.171 41.114 40.800 0.239 0.000 0.926 279 D HN 0.158 nan 8.370 nan 0.000 0.520 280 M N 0.780 120.420 119.600 0.067 0.000 2.175 280 M HA -0.108 4.353 4.480 -0.032 0.000 0.264 280 M C 2.334 178.636 176.300 0.003 0.000 1.063 280 M CA 0.896 56.216 55.300 0.032 0.000 1.119 280 M CB -0.794 31.819 32.600 0.022 0.000 1.377 280 M HN 0.011 nan 8.290 nan 0.000 0.415 281 S N 0.089 115.790 115.700 0.001 0.000 2.399 281 S HA -0.153 4.298 4.470 -0.032 0.000 0.231 281 S C 1.638 176.233 174.600 -0.007 0.000 1.022 281 S CA 1.359 59.556 58.200 -0.004 0.000 0.983 281 S CB -0.287 62.911 63.200 -0.004 0.000 0.803 281 S HN 0.418 nan 8.310 nan 0.000 0.480 282 E N 1.447 121.644 120.200 -0.004 0.000 2.107 282 E HA 0.140 4.471 4.350 -0.032 0.000 0.191 282 E C 1.898 178.489 176.600 -0.016 0.000 0.982 282 E CA 1.066 57.460 56.400 -0.010 0.000 0.809 282 E CB -0.472 29.225 29.700 -0.005 0.000 0.756 282 E HN 0.603 nan 8.360 nan 0.000 0.459 283 I N 1.150 121.712 120.570 -0.013 0.000 2.454 283 I HA -0.272 3.879 4.170 -0.032 0.000 0.254 283 I C 1.589 177.697 176.117 -0.014 0.000 1.156 283 I CA 1.095 62.391 61.300 -0.007 0.000 1.433 283 I CB -0.176 37.809 38.000 -0.025 0.000 1.082 283 I HN 0.128 nan 8.210 nan 0.000 0.432 284 Q N 0.690 120.469 119.800 -0.034 0.000 2.431 284 Q HA -0.063 4.258 4.340 -0.032 0.000 0.210 284 Q C 0.352 176.313 176.000 -0.065 0.000 0.958 284 Q CA -0.070 55.697 55.803 -0.060 0.000 0.957 284 Q CB -0.214 28.501 28.738 -0.039 0.000 1.007 284 Q HN 0.297 nan 8.270 nan 0.000 0.511 285 E N 2.848 123.017 120.200 -0.052 0.000 2.765 285 E HA -0.134 4.197 4.350 -0.032 0.000 0.256 285 E C -0.269 176.286 176.600 -0.075 0.000 0.935 285 E CA 0.369 56.733 56.400 -0.061 0.000 0.954 285 E CB 0.370 30.021 29.700 -0.080 0.000 0.908 285 E HN -0.057 nan 8.360 nan 0.000 0.500 286 K N 5.736 126.102 120.400 -0.056 0.000 2.451 286 K HA 0.056 4.357 4.320 -0.032 0.000 0.280 286 K C 0.061 176.633 176.600 -0.047 0.000 1.020 286 K CA -0.128 56.129 56.287 -0.050 0.000 1.008 286 K CB 0.007 32.506 32.500 -0.002 0.000 0.917 286 K HN 0.633 nan 8.250 nan 0.000 0.478 287 I N 0.603 121.140 120.570 -0.055 0.000 2.707 287 I HA 0.277 4.427 4.170 -0.032 0.000 0.309 287 I C 0.072 176.207 176.117 0.030 0.000 1.001 287 I CA -0.841 60.433 61.300 -0.043 0.000 1.129 287 I CB 1.568 39.531 38.000 -0.061 0.000 1.308 287 I HN 0.473 nan 8.210 nan 0.000 0.466 288 D N 2.344 122.761 120.400 0.028 0.000 2.277 288 D HA 0.154 4.775 4.640 -0.032 0.000 0.209 288 D C -0.052 176.439 176.300 0.318 0.000 0.970 288 D CA 1.372 55.477 54.000 0.175 0.000 0.874 288 D CB 0.356 41.295 40.800 0.232 0.000 0.982 288 D HN 0.565 nan 8.370 nan 0.000 0.504 289 F N -1.253 118.787 119.950 0.150 0.000 2.662 289 F HA 0.613 5.122 4.527 -0.030 0.000 0.312 289 F C -1.401 174.513 175.800 0.189 0.000 1.113 289 F CA -1.381 56.745 58.000 0.210 0.000 0.951 289 F CB 1.283 40.486 39.000 0.338 0.000 1.344 289 F HN -0.401 nan 8.300 nan 0.000 0.462 290 V N 1.821 121.978 119.914 0.406 0.000 2.409 290 V HA 0.724 4.825 4.120 -0.032 0.000 0.291 290 V C 0.249 176.606 176.094 0.437 0.000 1.020 290 V CA -0.489 61.982 62.300 0.286 0.000 0.848 290 V CB 1.341 33.335 31.823 0.286 0.000 0.990 290 V HN 1.141 nan 8.190 nan 0.000 0.430 291 G N 5.288 114.265 108.800 0.295 0.000 2.338 291 G HA2 0.649 4.589 3.960 -0.032 0.000 0.298 291 G HA3 0.649 4.589 3.960 -0.032 0.000 0.298 291 G C -0.876 174.150 174.900 0.210 0.000 1.140 291 G CA -0.441 44.839 45.100 0.300 0.000 0.860 291 G HN 0.592 nan 8.290 nan 0.000 0.470 292 L N 2.545 123.928 121.223 0.268 0.000 2.333 292 L HA 0.386 4.707 4.340 -0.032 0.000 0.280 292 L C -0.673 176.364 176.870 0.278 0.000 1.004 292 L CA -1.195 53.828 54.840 0.304 0.000 0.820 292 L CB 1.879 44.139 42.059 0.336 0.000 1.247 292 L HN 0.347 nan 8.230 nan 0.000 0.416 293 N N 2.302 121.171 118.700 0.281 0.000 2.456 293 N HA 0.448 5.168 4.740 -0.032 0.000 0.288 293 N C -1.356 174.390 175.510 0.394 0.000 1.059 293 N CA -0.246 52.976 53.050 0.286 0.000 0.946 293 N CB 1.701 40.346 38.487 0.264 0.000 1.150 293 N HN 0.449 nan 8.380 nan 0.000 0.479 294 Y N 1.332 121.755 120.300 0.205 0.000 2.479 294 Y HA 0.352 4.882 4.550 -0.033 0.000 0.338 294 Y C -0.936 175.038 175.900 0.124 0.000 1.055 294 Y CA -0.515 57.730 58.100 0.242 0.000 1.023 294 Y CB 0.966 39.579 38.460 0.254 0.000 1.287 294 Y HN 0.617 nan 8.280 nan 0.000 0.447 295 Y N 1.910 121.767 120.300 -0.739 0.000 2.728 295 Y HA 0.266 4.798 4.550 -0.030 0.000 0.267 295 Y C 0.721 176.361 175.900 -0.434 0.000 1.169 295 Y CA 0.403 58.311 58.100 -0.319 0.000 1.168 295 Y CB 1.072 39.501 38.460 -0.052 0.000 1.370 295 Y HN 0.553 nan 8.280 nan 0.000 0.482 296 S N -0.458 114.878 115.700 -0.606 0.000 2.671 296 S HA 0.826 5.277 4.470 -0.032 0.000 0.277 296 S C -0.571 173.828 174.600 -0.336 0.000 1.165 296 S CA -0.264 57.764 58.200 -0.287 0.000 0.822 296 S CB 1.631 64.718 63.200 -0.189 0.000 1.150 296 S HN 0.281 nan 8.310 nan 0.000 0.479 297 G N -0.114 108.509 108.800 -0.295 0.000 2.537 297 G HA2 0.730 4.671 3.960 -0.032 0.000 0.308 297 G HA3 0.730 4.671 3.960 -0.032 0.000 0.308 297 G C -1.626 172.894 174.900 -0.633 0.000 1.237 297 G CA -0.588 44.331 45.100 -0.302 0.000 0.968 297 G HN 0.732 nan 8.290 nan 0.000 0.481 298 H N -0.142 118.879 119.070 -0.080 0.000 2.954 298 H HA 0.323 4.860 4.556 -0.031 0.000 0.361 298 H C -1.288 174.102 175.328 0.103 0.000 1.122 298 H CA -0.538 55.588 56.048 0.130 0.000 1.217 298 H CB 2.419 32.441 29.762 0.433 0.000 1.776 298 H HN 0.419 nan 8.280 nan 0.000 0.533 299 L N 2.861 124.231 121.223 0.244 0.000 2.307 299 L HA 0.497 4.818 4.340 -0.032 0.000 0.282 299 L C -0.784 176.171 176.870 0.141 0.000 1.051 299 L CA -0.345 54.571 54.840 0.128 0.000 0.804 299 L CB 1.077 43.190 42.059 0.090 0.000 1.197 299 L HN 0.373 nan 8.230 nan 0.000 0.431 300 V N 4.522 124.460 119.914 0.040 0.000 3.007 300 V HA 0.654 4.755 4.120 -0.032 0.000 0.311 300 V C -0.893 175.175 176.094 -0.043 0.000 1.120 300 V CA -0.768 61.492 62.300 -0.067 0.000 0.980 300 V CB 2.388 34.111 31.823 -0.165 0.000 1.033 300 V HN 0.875 nan 8.190 nan 0.000 0.429 301 K N 2.369 122.733 120.400 -0.060 0.000 2.512 301 K HA 0.626 4.926 4.320 -0.032 0.000 0.263 301 K C -1.045 175.555 176.600 -0.001 0.000 0.966 301 K CA -0.753 55.532 56.287 -0.003 0.000 0.851 301 K CB 2.215 34.724 32.500 0.015 0.000 1.395 301 K HN 0.386 nan 8.250 nan 0.000 0.440 302 F N 2.019 121.920 119.950 -0.083 0.000 2.518 302 F HA 0.245 4.753 4.527 -0.032 0.000 0.359 302 F C -0.495 175.258 175.800 -0.078 0.000 1.118 302 F CA 0.717 58.661 58.000 -0.093 0.000 1.287 302 F CB 0.790 39.744 39.000 -0.076 0.000 1.132 302 F HN 0.701 nan 8.300 nan 0.000 0.587 303 D N 7.303 127.070 120.400 -1.055 0.000 2.452 303 D HA 0.259 4.880 4.640 -0.032 0.000 0.226 303 D C -2.395 173.364 176.300 -0.901 0.000 1.366 303 D CA -1.740 51.781 54.000 -0.798 0.000 0.986 303 D CB 1.921 42.502 40.800 -0.365 0.000 1.420 303 D HN 0.144 nan 8.370 nan 0.000 0.583 304 P HA -0.006 nan 4.420 nan 0.000 0.222 304 P C 0.329 177.477 177.300 -0.254 0.000 1.147 304 P CA 0.810 63.620 63.100 -0.484 0.000 0.790 304 P CB 0.475 32.045 31.700 -0.216 0.000 0.780 305 D N -1.133 119.129 120.400 -0.229 0.000 2.323 305 D HA 0.091 4.712 4.640 -0.032 0.000 0.209 305 D C 1.159 177.388 176.300 -0.119 0.000 0.973 305 D CA 0.332 54.252 54.000 -0.133 0.000 0.874 305 D CB -0.403 40.337 40.800 -0.101 0.000 0.930 305 D HN 0.118 nan 8.370 nan 0.000 0.521 309 K N -1.408 118.786 120.400 -0.344 0.000 3.230 309 K HA -0.150 4.151 4.320 -0.032 0.000 0.285 309 K C -0.500 175.885 176.600 -0.359 0.000 1.196 309 K CA 1.212 57.287 56.287 -0.352 0.000 0.838 309 K CB -1.992 30.388 32.500 -0.199 0.000 1.262 309 K HN 0.792 nan 8.250 nan 0.000 0.492 310 V N 0.209 119.936 119.914 -0.311 0.000 2.686 310 V HA 0.515 4.615 4.120 -0.032 0.000 0.306 310 V C -0.223 175.736 176.094 -0.225 0.000 1.065 310 V CA -0.813 61.331 62.300 -0.259 0.000 0.894 310 V CB 2.335 34.004 31.823 -0.257 0.000 1.004 310 V HN 0.137 nan 8.190 nan 0.000 0.424 311 S N 3.545 119.123 115.700 -0.204 0.000 2.513 311 S HA 0.764 5.215 4.470 -0.032 0.000 0.299 311 S C -0.696 173.821 174.600 -0.139 0.000 1.087 311 S CA -0.437 57.696 58.200 -0.112 0.000 1.012 311 S CB 1.332 64.499 63.200 -0.054 0.000 1.044 311 S HN 0.428 nan 8.310 nan 0.000 0.485 312 F N 1.636 121.594 119.950 0.013 0.000 2.410 312 F HA 0.486 4.994 4.527 -0.032 0.000 0.334 312 F C 0.600 176.431 175.800 0.053 0.000 1.134 312 F CA -0.279 57.754 58.000 0.054 0.000 1.227 312 F CB 0.786 39.825 39.000 0.065 0.000 1.194 312 F HN 0.282 nan 8.300 nan 0.000 0.571 313 V N 0.671 120.736 119.914 0.251 0.000 2.638 313 V HA 0.753 4.854 4.120 -0.032 0.000 0.306 313 V C -0.419 175.777 176.094 0.170 0.000 1.052 313 V CA -0.422 61.977 62.300 0.165 0.000 0.885 313 V CB 1.019 32.900 31.823 0.096 0.000 0.999 313 V HN 0.924 nan 8.190 nan 0.000 0.424 314 E N 5.095 125.377 120.200 0.137 0.000 2.390 314 E HA 0.670 5.001 4.350 -0.032 0.000 0.261 314 E C -0.216 176.445 176.600 0.102 0.000 1.076 314 E CA -0.315 56.160 56.400 0.125 0.000 0.905 314 E CB 0.744 30.505 29.700 0.102 0.000 0.984 314 E HN 0.896 nan 8.360 nan 0.000 0.427 315 R N 0.406 120.965 120.500 0.099 0.000 2.867 315 R HA 0.333 4.654 4.340 -0.032 0.000 0.268 315 R C 0.204 176.551 176.300 0.078 0.000 1.014 315 R CA -0.682 55.467 56.100 0.082 0.000 0.946 315 R CB 1.609 31.957 30.300 0.080 0.000 1.208 315 R HN 0.799 nan 8.270 nan 0.000 0.477 316 D N 0.843 121.284 120.400 0.069 0.000 2.003 316 D HA -0.022 4.599 4.640 -0.032 0.000 0.251 316 D C -0.045 176.302 176.300 0.078 0.000 1.063 316 D CA 1.074 55.114 54.000 0.067 0.000 0.968 316 D CB -0.013 40.821 40.800 0.058 0.000 1.349 316 D HN 0.333 nan 8.370 nan 0.000 0.514 317 L N -0.396 120.874 121.223 0.079 0.000 2.238 317 L HA -0.177 4.143 4.340 -0.032 0.000 0.416 317 L C -2.091 174.845 176.870 0.110 0.000 1.004 317 L CA -0.572 54.325 54.840 0.094 0.000 1.106 317 L CB -0.943 41.176 42.059 0.100 0.000 0.159 317 L HN 0.362 nan 8.230 nan 0.000 0.549 318 P HA 0.114 nan 4.420 nan 0.000 0.266 318 P C -0.825 176.586 177.300 0.186 0.000 1.195 318 P CA 0.373 63.564 63.100 0.151 0.000 0.768 318 P CB 0.669 32.468 31.700 0.166 0.000 0.838 319 K N 0.540 121.049 120.400 0.183 0.000 2.395 319 K HA 0.484 4.785 4.320 -0.032 0.000 0.247 319 K C 0.523 177.207 176.600 0.139 0.000 0.973 319 K CA -0.706 55.680 56.287 0.164 0.000 0.828 319 K CB 1.768 34.337 32.500 0.115 0.000 1.272 319 K HN 0.447 nan 8.250 nan 0.000 0.439 320 T N -2.129 112.416 114.554 -0.014 0.000 2.810 320 T HA 0.311 4.642 4.350 -0.032 0.000 0.277 320 T C 1.270 175.772 174.700 -0.330 0.000 0.973 320 T CA -0.285 61.595 62.100 -0.368 0.000 0.949 320 T CB 1.132 69.602 68.868 -0.664 0.000 1.075 320 T HN 0.550 nan 8.240 nan 0.000 0.537 321 A N 0.148 122.679 122.820 -0.482 0.000 2.125 321 A HA 0.018 4.319 4.320 -0.032 0.000 0.219 321 A C 2.154 179.508 177.584 -0.383 0.000 1.156 321 A CA 0.986 52.825 52.037 -0.330 0.000 0.671 321 A CB -0.904 17.907 19.000 -0.315 0.000 0.794 321 A HN 0.752 nan 8.150 nan 0.000 0.459 322 M N -1.877 117.360 119.600 -0.606 0.000 2.541 322 M HA 0.132 4.593 4.480 -0.032 0.000 0.252 322 M C 1.566 177.557 176.300 -0.514 0.000 1.125 322 M CA 1.031 55.865 55.300 -0.776 0.000 1.091 322 M CB -0.823 30.718 32.600 -1.764 0.000 1.420 322 M HN 0.771 nan 8.290 nan 0.000 0.486 323 G N -0.263 108.371 108.800 -0.277 0.000 2.157 323 G HA2 -0.183 3.758 3.960 -0.032 0.000 0.248 323 G HA3 -0.183 3.758 3.960 -0.032 0.000 0.248 323 G C -0.550 174.453 174.900 0.171 0.000 0.979 323 G CA -0.340 44.745 45.100 -0.025 0.000 0.650 323 G HN 0.387 nan 8.290 nan 0.000 0.529 324 W N 1.858 123.163 121.300 0.008 0.000 2.287 324 W HA 0.585 5.226 4.660 -0.033 0.000 0.313 324 W C 0.576 177.119 176.519 0.040 0.000 1.267 324 W CA -1.562 55.795 57.345 0.021 0.000 1.201 324 W CB 0.166 29.645 29.460 0.032 0.000 1.196 324 W HN 0.235 nan 8.180 nan 0.000 0.536 325 E N 2.857 123.195 120.200 0.230 0.000 2.324 325 E HA 0.155 4.486 4.350 -0.032 0.000 0.271 325 E C -0.154 176.579 176.600 0.221 0.000 1.028 325 E CA -0.196 56.308 56.400 0.173 0.000 0.890 325 E CB 0.808 30.563 29.700 0.092 0.000 1.004 325 E HN 0.232 nan 8.360 nan 0.000 0.431 326 I N 3.567 124.307 120.570 0.283 0.000 2.363 326 I HA 0.036 4.187 4.170 -0.032 0.000 0.292 326 I C -0.413 175.862 176.117 0.263 0.000 1.075 326 I CA -0.267 61.256 61.300 0.372 0.000 1.333 326 I CB 0.363 38.624 38.000 0.435 0.000 1.415 326 I HN 0.233 nan 8.210 nan 0.000 0.502 327 V N 8.370 128.460 119.914 0.293 0.000 2.467 327 V HA 0.181 4.282 4.120 -0.032 0.000 0.260 327 V C -1.813 174.405 176.094 0.208 0.000 0.963 327 V CA -0.895 61.548 62.300 0.239 0.000 0.856 327 V CB 0.954 32.946 31.823 0.281 0.000 1.087 327 V HN 0.563 nan 8.190 nan 0.000 0.467 328 P HA -0.156 nan 4.420 nan 0.000 0.219 328 P C 1.591 178.761 177.300 -0.216 0.000 1.146 328 P CA 1.011 63.786 63.100 -0.540 0.000 0.808 328 P CB 0.302 31.617 31.700 -0.643 0.000 0.779 329 E N -0.169 119.984 120.200 -0.078 0.000 2.409 329 E HA -0.081 4.250 4.350 -0.032 0.000 0.198 329 E C 1.984 178.478 176.600 -0.177 0.000 1.024 329 E CA 1.370 57.738 56.400 -0.054 0.000 0.861 329 E CB -1.441 28.256 29.700 -0.005 0.000 0.788 329 E HN 0.206 nan 8.360 nan 0.000 0.521 330 G N 1.932 110.587 108.800 -0.241 0.000 2.432 330 G HA2 -0.215 3.725 3.960 -0.032 0.000 0.219 330 G HA3 -0.215 3.725 3.960 -0.032 0.000 0.219 330 G C 1.594 176.072 174.900 -0.704 0.000 1.135 330 G CA 0.639 45.428 45.100 -0.517 0.000 0.767 330 G HN 0.344 nan 8.290 nan 0.000 0.550 331 I N -0.804 119.327 120.570 -0.732 0.000 2.394 331 I HA -0.082 4.069 4.170 -0.032 0.000 0.251 331 I C 2.389 178.453 176.117 -0.089 0.000 1.136 331 I CA 0.972 61.993 61.300 -0.464 0.000 1.425 331 I CB -0.002 37.977 38.000 -0.034 0.000 1.079 331 I HN 0.340 nan 8.210 nan 0.000 0.425 332 Y N 0.038 120.256 120.300 -0.137 0.000 2.163 332 Y HA -0.308 4.223 4.550 -0.031 0.000 0.288 332 Y C 2.185 178.042 175.900 -0.072 0.000 1.136 332 Y CA 1.790 59.846 58.100 -0.073 0.000 1.147 332 Y CB -0.839 37.584 38.460 -0.061 0.000 0.987 332 Y HN 0.344 nan 8.280 nan 0.000 0.509 333 W N 0.531 121.589 121.300 -0.404 0.000 2.358 333 W HA -0.235 4.405 4.660 -0.033 0.000 0.303 333 W C 2.084 178.428 176.519 -0.291 0.000 1.208 333 W CA 2.178 59.241 57.345 -0.471 0.000 1.274 333 W CB -0.432 28.636 29.460 -0.653 0.000 1.138 333 W HN 0.209 nan 8.180 nan 0.000 0.515 334 I N 0.259 120.892 120.570 0.105 0.000 2.439 334 I HA -0.205 3.946 4.170 -0.032 0.000 0.251 334 I C 2.190 178.306 176.117 -0.002 0.000 1.139 334 I CA 1.509 62.931 61.300 0.204 0.000 1.438 334 I CB -0.471 37.768 38.000 0.397 0.000 1.085 334 I HN -0.000 nan 8.210 nan 0.000 0.427 335 L N -0.214 120.949 121.223 -0.099 0.000 2.072 335 L HA -0.144 4.177 4.340 -0.032 0.000 0.205 335 L C 2.462 179.190 176.870 -0.238 0.000 1.079 335 L CA 0.886 55.657 54.840 -0.115 0.000 0.752 335 L CB -0.653 41.373 42.059 -0.055 0.000 0.906 335 L HN 0.067 nan 8.230 nan 0.000 0.436 336 K N 0.040 120.187 120.400 -0.420 0.000 2.025 336 K HA -0.108 4.192 4.320 -0.032 0.000 0.207 336 K C 2.076 178.420 176.600 -0.427 0.000 1.049 336 K CA 0.988 56.992 56.287 -0.472 0.000 0.933 336 K CB -0.319 31.757 32.500 -0.707 0.000 0.714 336 K HN 0.087 nan 8.250 nan 0.000 0.438 337 K N 1.095 121.157 120.400 -0.564 0.000 2.063 337 K HA -0.103 4.198 4.320 -0.032 0.000 0.208 337 K C 2.163 178.667 176.600 -0.159 0.000 1.048 337 K CA 0.770 56.769 56.287 -0.480 0.000 0.928 337 K CB -0.697 31.302 32.500 -0.835 0.000 0.713 337 K HN -0.012 nan 8.250 nan 0.000 0.442 338 V N 1.595 121.409 119.914 -0.166 0.000 2.427 338 V HA -0.215 3.885 4.120 -0.032 0.000 0.248 338 V C 2.517 178.487 176.094 -0.206 0.000 1.051 338 V CA 1.814 63.919 62.300 -0.325 0.000 1.048 338 V CB -0.226 31.252 31.823 -0.576 0.000 0.666 338 V HN 0.331 nan 8.190 nan 0.000 0.456 339 K N -0.327 119.960 120.400 -0.189 0.000 2.025 339 K HA -0.219 4.082 4.320 -0.032 0.000 0.207 339 K C 2.037 178.533 176.600 -0.173 0.000 1.049 339 K CA 2.068 58.258 56.287 -0.161 0.000 0.933 339 K CB -0.176 32.234 32.500 -0.149 0.000 0.714 339 K HN 0.619 nan 8.250 nan 0.000 0.438 340 E N 0.263 120.346 120.200 -0.195 0.000 2.077 340 E HA -0.183 4.148 4.350 -0.032 0.000 0.193 340 E C 1.951 178.419 176.600 -0.221 0.000 0.989 340 E CA 1.487 57.773 56.400 -0.191 0.000 0.800 340 E CB 0.110 29.688 29.700 -0.202 0.000 0.746 340 E HN 0.416 nan 8.360 nan 0.000 0.452 341 E N -0.780 119.257 120.200 -0.272 0.000 2.086 341 E HA -0.083 4.248 4.350 -0.032 0.000 0.190 341 E C 1.080 177.231 176.600 -0.748 0.000 0.975 341 E CA 0.836 56.930 56.400 -0.510 0.000 0.813 341 E CB 0.227 29.608 29.700 -0.531 0.000 0.768 341 E HN 0.300 nan 8.360 nan 0.000 0.457 342 Y N -0.845 119.352 120.300 -0.172 0.000 2.423 342 Y HA 0.211 4.742 4.550 -0.032 0.000 0.257 342 Y C 0.271 175.876 175.900 -0.490 0.000 1.087 342 Y CA -0.412 57.460 58.100 -0.380 0.000 1.258 342 Y CB 0.421 38.618 38.460 -0.438 0.000 1.237 342 Y HN -0.112 nan 8.280 nan 0.000 0.517 343 N N 1.162 119.739 118.700 -0.204 0.000 2.696 343 N HA -0.126 4.595 4.740 -0.032 0.000 0.256 343 N C -2.880 172.535 175.510 -0.158 0.000 1.031 343 N CA 0.154 53.106 53.050 -0.163 0.000 0.730 343 N CB -0.449 37.959 38.487 -0.132 0.000 0.894 343 N HN 0.152 nan 8.380 nan 0.000 0.544 344 P HA 0.128 nan 4.420 nan 0.000 0.269 344 P C -1.721 175.619 177.300 0.067 0.000 1.215 344 P CA -0.999 62.114 63.100 0.020 0.000 0.780 344 P CB 0.521 32.286 31.700 0.109 0.000 0.898 345 P HA -0.043 nan 4.420 nan 0.000 0.217 345 P C 0.053 177.417 177.300 0.105 0.000 1.151 345 P CA 1.464 64.629 63.100 0.109 0.000 0.828 345 P CB 0.513 32.296 31.700 0.140 0.000 0.788 346 E N -1.134 119.163 120.200 0.161 0.000 2.340 346 E HA 0.501 4.832 4.350 -0.032 0.000 0.273 346 E C -1.318 175.393 176.600 0.185 0.000 0.891 346 E CA -0.941 55.538 56.400 0.132 0.000 0.757 346 E CB 3.000 32.814 29.700 0.190 0.000 1.231 346 E HN -0.307 nan 8.360 nan 0.000 0.439 347 V N 2.274 122.222 119.914 0.056 0.000 2.735 347 V HA 0.466 4.567 4.120 -0.032 0.000 0.310 347 V C -1.355 174.722 176.094 -0.029 0.000 1.061 347 V CA -0.821 61.555 62.300 0.127 0.000 0.913 347 V CB 1.217 33.091 31.823 0.085 0.000 1.005 347 V HN 0.587 nan 8.190 nan 0.000 0.428 348 Y N 2.700 123.107 120.300 0.179 0.000 2.462 348 Y HA 0.562 5.093 4.550 -0.032 0.000 0.346 348 Y C -0.015 175.991 175.900 0.177 0.000 0.976 348 Y CA -1.079 57.096 58.100 0.125 0.000 1.044 348 Y CB 1.871 40.366 38.460 0.058 0.000 1.230 348 Y HN 0.343 nan 8.280 nan 0.000 0.455 349 I N 3.176 123.950 120.570 0.341 0.000 2.347 349 I HA 0.045 4.196 4.170 -0.032 0.000 0.294 349 I C 1.116 177.385 176.117 0.253 0.000 1.090 349 I CA 0.134 61.610 61.300 0.294 0.000 1.314 349 I CB 0.370 38.569 38.000 0.332 0.000 1.423 349 I HN 0.809 nan 8.210 nan 0.000 0.503 350 T N 2.371 117.034 114.554 0.181 0.000 3.065 350 T HA 0.236 4.567 4.350 -0.032 0.000 0.252 350 T C 0.543 175.285 174.700 0.070 0.000 1.099 350 T CA 0.120 62.240 62.100 0.032 0.000 1.063 350 T CB 0.344 69.179 68.868 -0.056 0.000 0.948 350 T HN 0.554 nan 8.240 nan 0.000 0.506 351 E N 0.884 121.147 120.200 0.105 0.000 2.321 351 E HA 0.430 4.761 4.350 -0.032 0.000 0.281 351 E C -1.497 175.046 176.600 -0.095 0.000 0.910 351 E CA -0.703 55.767 56.400 0.116 0.000 0.770 351 E CB 1.859 31.694 29.700 0.224 0.000 1.225 351 E HN 0.230 nan 8.360 nan 0.000 0.417 352 N N 1.881 120.469 118.700 -0.188 0.000 2.431 352 N HA 0.618 5.339 4.740 -0.032 0.000 0.275 352 N C -1.283 174.187 175.510 -0.067 0.000 1.091 352 N CA -0.274 52.598 53.050 -0.297 0.000 0.922 352 N CB 2.227 40.721 38.487 0.012 0.000 1.666 352 N HN 0.645 nan 8.380 nan 0.000 0.484 353 G N 0.612 109.372 108.800 -0.066 0.000 2.349 353 G HA2 0.690 4.630 3.960 -0.032 0.000 0.294 353 G HA3 0.690 4.630 3.960 -0.032 0.000 0.294 353 G C -2.146 172.713 174.900 -0.069 0.000 1.380 353 G CA -0.057 45.151 45.100 0.180 0.000 0.811 353 G HN 0.728 nan 8.290 nan 0.000 0.519 354 A N -1.285 121.439 122.820 -0.161 0.000 2.572 354 A HA 1.016 5.317 4.320 -0.032 0.000 0.295 354 A C -0.304 176.752 177.584 -0.880 0.000 1.072 354 A CA 0.186 51.852 52.037 -0.619 0.000 0.691 354 A CB 1.459 19.799 19.000 -1.101 0.000 1.291 354 A HN 2.446 nan 8.150 nan 0.000 0.404 355 A N 0.788 122.777 122.820 -1.386 0.000 2.292 355 A HA 0.862 5.163 4.320 -0.032 0.000 0.319 355 A C -1.123 175.808 177.584 -1.088 0.000 1.206 355 A CA -0.177 51.093 52.037 -1.278 0.000 0.835 355 A CB 0.021 18.171 19.000 -1.416 0.000 1.164 355 A HN 0.832 nan 8.150 nan 0.000 0.505 356 F N -0.006 119.762 119.950 -0.303 0.000 2.626 356 F HA 0.300 4.808 4.527 -0.031 0.000 0.311 356 F C -0.201 175.533 175.800 -0.110 0.000 1.088 356 F CA -0.923 56.974 58.000 -0.171 0.000 0.949 356 F CB 1.856 40.787 39.000 -0.115 0.000 1.322 356 F HN 0.563 nan 8.300 nan 0.000 0.461 357 D N 2.150 122.638 120.400 0.146 0.000 2.597 357 D HA 0.027 4.648 4.640 -0.032 0.000 0.228 357 D C -0.572 175.789 176.300 0.101 0.000 1.120 357 D CA 0.231 54.284 54.000 0.087 0.000 1.083 357 D CB -0.221 40.617 40.800 0.064 0.000 1.116 357 D HN 0.354 nan 8.370 nan 0.000 0.487 358 D N 0.932 121.409 120.400 0.128 0.000 2.400 358 D HA 0.120 4.741 4.640 -0.032 0.000 0.238 358 D C 0.688 177.050 176.300 0.105 0.000 1.157 358 D CA 0.170 54.248 54.000 0.130 0.000 0.889 358 D CB 1.839 42.774 40.800 0.226 0.000 1.199 358 D HN 0.091 nan 8.370 nan 0.000 0.436 359 V N -1.653 118.243 119.914 -0.031 0.000 2.851 359 V HA 0.337 4.438 4.120 -0.032 0.000 0.307 359 V C -0.205 175.730 176.094 -0.266 0.000 1.129 359 V CA -1.170 61.064 62.300 -0.111 0.000 0.932 359 V CB 1.574 33.372 31.823 -0.042 0.000 1.024 359 V HN 0.212 nan 8.190 nan 0.000 0.426 360 V N 2.904 122.605 119.914 -0.356 0.000 2.427 360 V HA 0.319 4.420 4.120 -0.032 0.000 0.268 360 V C 0.966 176.941 176.094 -0.198 0.000 1.046 360 V CA 0.370 62.454 62.300 -0.361 0.000 0.970 360 V CB 0.641 32.234 31.823 -0.383 0.000 1.001 360 V HN 1.015 nan 8.190 nan 0.000 0.476 361 S N 3.828 119.417 115.700 -0.186 0.000 2.600 361 S HA 0.305 4.756 4.470 -0.032 0.000 0.265 361 S C 1.752 176.313 174.600 -0.064 0.000 1.325 361 S CA 0.149 58.298 58.200 -0.085 0.000 1.002 361 S CB 1.183 64.366 63.200 -0.029 0.000 0.921 361 S HN 1.000 nan 8.310 nan 0.000 0.554 362 E N 1.235 121.421 120.200 -0.024 0.000 2.171 362 E HA -0.260 4.071 4.350 -0.032 0.000 0.197 362 E C 1.100 177.688 176.600 -0.020 0.000 0.997 362 E CA 1.924 58.312 56.400 -0.020 0.000 0.810 362 E CB -1.293 nan 29.700 nan 0.000 0.738 362 E HN 0.880 nan 8.360 nan 0.000 0.467 363 D N -2.017 118.380 120.400 -0.004 0.000 2.392 363 D HA 0.250 4.870 4.640 -0.032 0.000 0.228 363 D C 1.447 177.725 176.300 -0.037 0.000 1.003 363 D CA 0.856 54.855 54.000 -0.002 0.000 0.917 363 D CB -0.294 40.537 40.800 0.051 0.000 0.890 363 D HN 0.841 nan 8.370 nan 0.000 0.532 364 G N -0.236 108.520 108.800 -0.072 0.000 2.153 364 G HA2 -0.345 3.596 3.960 -0.032 0.000 0.252 364 G HA3 -0.345 3.596 3.960 -0.032 0.000 0.252 364 G C 0.238 175.059 174.900 -0.132 0.000 0.994 364 G CA 0.096 45.139 45.100 -0.095 0.000 0.698 364 G HN 0.465 nan 8.290 nan 0.000 0.521 365 R N -1.407 118.975 120.500 -0.196 0.000 2.856 365 R HA 0.703 5.024 4.340 -0.032 0.000 0.258 365 R C -0.621 175.412 176.300 -0.445 0.000 1.066 365 R CA -0.788 55.139 56.100 -0.288 0.000 1.045 365 R CB 2.037 32.133 30.300 -0.339 0.000 1.178 365 R HN 0.102 nan 8.270 nan 0.000 0.499 366 V N 2.579 122.251 119.914 -0.402 0.000 2.376 366 V HA 0.223 4.324 4.120 -0.032 0.000 0.287 366 V C -0.641 175.291 176.094 -0.269 0.000 1.015 366 V CA -0.765 61.331 62.300 -0.340 0.000 0.834 366 V CB 1.299 32.983 31.823 -0.232 0.000 1.001 366 V HN 0.662 nan 8.190 nan 0.000 0.428 367 H N 4.209 123.261 119.070 -0.029 0.000 2.726 367 H HA 0.235 4.771 4.556 -0.033 0.000 0.244 367 H C -0.194 175.107 175.328 -0.045 0.000 1.669 367 H CA -0.647 55.388 56.048 -0.020 0.000 1.293 367 H CB 0.358 30.102 29.762 -0.030 0.000 1.640 367 H HN 0.754 nan 8.280 nan 0.000 0.553 368 D N 1.429 121.856 120.400 0.046 0.000 2.639 368 D HA -0.019 4.602 4.640 -0.032 0.000 0.233 368 D C 1.114 177.361 176.300 -0.088 0.000 1.161 368 D CA -0.543 53.438 54.000 -0.032 0.000 1.003 368 D CB 0.953 41.751 40.800 -0.004 0.000 1.034 368 D HN 0.176 nan 8.370 nan 0.000 0.514 369 Q N 2.024 121.759 119.800 -0.108 0.000 2.167 369 Q HA -0.199 4.121 4.340 -0.032 0.000 0.202 369 Q C 1.355 177.219 176.000 -0.227 0.000 0.970 369 Q CA 1.701 57.412 55.803 -0.153 0.000 0.855 369 Q CB -0.127 28.540 28.738 -0.118 0.000 0.911 369 Q HN 0.524 nan 8.270 nan 0.000 0.438 370 N N -0.266 118.228 118.700 -0.342 0.000 2.166 370 N HA -0.215 4.506 4.740 -0.032 0.000 0.186 370 N C 1.606 176.858 175.510 -0.430 0.000 1.019 370 N CA 1.684 54.385 53.050 -0.581 0.000 0.856 370 N CB -0.565 37.214 38.487 -1.180 0.000 0.993 370 N HN 0.258 nan 8.380 nan 0.000 0.426 371 R N 0.370 120.718 120.500 -0.253 0.000 2.073 371 R HA 0.174 4.495 4.340 -0.032 0.000 0.229 371 R C 2.145 178.449 176.300 0.007 0.000 1.120 371 R CA 0.738 56.905 56.100 0.112 0.000 0.967 371 R CB -0.244 30.145 30.300 0.148 0.000 0.862 371 R HN 0.205 nan 8.270 nan 0.000 0.436 372 I N 1.370 121.802 120.570 -0.230 0.000 2.151 372 I HA -0.331 3.819 4.170 -0.032 0.000 0.243 372 I C 1.572 177.401 176.117 -0.481 0.000 1.080 372 I CA 1.582 62.496 61.300 -0.644 0.000 1.339 372 I CB -0.360 37.177 38.000 -0.773 0.000 1.039 372 I HN 0.220 nan 8.210 nan 0.000 0.409 373 D N -0.239 120.030 120.400 -0.219 0.000 2.144 373 D HA -0.227 4.394 4.640 -0.032 0.000 0.199 373 D C 1.862 178.220 176.300 0.097 0.000 0.984 373 D CA 1.254 55.213 54.000 -0.069 0.000 0.834 373 D CB -0.398 40.377 40.800 -0.042 0.000 0.955 373 D HN 0.388 nan 8.370 nan 0.000 0.465 374 Y N 1.391 121.750 120.300 0.098 0.000 2.070 374 Y HA -0.175 4.355 4.550 -0.033 0.000 0.279 374 Y C 2.218 178.342 175.900 0.374 0.000 1.134 374 Y CA 1.503 59.781 58.100 0.298 0.000 1.113 374 Y CB -0.467 38.211 38.460 0.364 0.000 0.981 374 Y HN -0.110 nan 8.280 nan 0.000 0.487 375 L N 0.260 121.766 121.223 0.472 0.000 2.042 375 L HA -0.262 4.059 4.340 -0.032 0.000 0.210 375 L C 2.594 179.719 176.870 0.424 0.000 1.076 375 L CA 1.892 57.021 54.840 0.480 0.000 0.749 375 L CB -0.666 41.673 42.059 0.466 0.000 0.893 375 L HN 0.200 nan 8.230 nan 0.000 0.432 376 K N 0.198 120.742 120.400 0.240 0.000 2.032 376 K HA -0.214 4.086 4.320 -0.032 0.000 0.209 376 K C 2.162 178.913 176.600 0.251 0.000 1.048 376 K CA 1.584 58.082 56.287 0.352 0.000 0.927 376 K CB -0.132 32.483 32.500 0.192 0.000 0.712 376 K HN 0.303 nan 8.250 nan 0.000 0.441 377 A N 0.110 123.018 122.820 0.147 0.000 1.930 377 A HA -0.155 4.146 4.320 -0.032 0.000 0.217 377 A C 1.698 179.290 177.584 0.013 0.000 1.175 377 A CA 1.562 53.624 52.037 0.041 0.000 0.627 377 A CB -0.696 18.273 19.000 -0.052 0.000 0.815 377 A HN 0.392 nan 8.150 nan 0.000 0.443 378 H N -0.317 118.802 119.070 0.082 0.000 2.326 378 H HA 0.042 4.579 4.556 -0.033 0.000 0.301 378 H C 1.892 177.363 175.328 0.238 0.000 1.081 378 H CA 1.775 57.916 56.048 0.155 0.000 1.334 378 H CB -0.236 29.636 29.762 0.184 0.000 1.385 378 H HN 0.419 nan 8.280 nan 0.000 0.504 379 I N 0.172 120.956 120.570 0.356 0.000 2.248 379 I HA -0.262 3.888 4.170 -0.032 0.000 0.248 379 I C 2.598 178.945 176.117 0.383 0.000 1.107 379 I CA 1.400 62.867 61.300 0.278 0.000 1.373 379 I CB -0.423 37.718 38.000 0.235 0.000 1.055 379 I HN 0.403 nan 8.210 nan 0.000 0.418 380 G N -0.365 108.597 108.800 0.270 0.000 2.402 380 G HA2 -0.194 3.747 3.960 -0.032 0.000 0.216 380 G HA3 -0.194 3.747 3.960 -0.032 0.000 0.216 380 G C 1.563 176.593 174.900 0.216 0.000 1.162 380 G CA 0.208 45.426 45.100 0.198 0.000 0.777 380 G HN 0.265 nan 8.290 nan 0.000 0.539 381 Q N 0.489 120.385 119.800 0.160 0.000 2.167 381 Q HA 0.050 4.371 4.340 -0.032 0.000 0.202 381 Q C 2.872 179.006 176.000 0.223 0.000 0.970 381 Q CA 1.226 57.110 55.803 0.135 0.000 0.855 381 Q CB -0.484 28.294 28.738 0.067 0.000 0.911 381 Q HN 0.466 nan 8.270 nan 0.000 0.438 382 A N -0.407 122.581 122.820 0.280 0.000 1.929 382 A HA -0.156 4.145 4.320 -0.032 0.000 0.216 382 A C 1.860 179.563 177.584 0.199 0.000 1.176 382 A CA 0.987 53.205 52.037 0.301 0.000 0.628 382 A CB -0.917 18.341 19.000 0.430 0.000 0.816 382 A HN 0.524 nan 8.150 nan 0.000 0.444 383 W N 1.039 122.299 121.300 -0.067 0.000 2.358 383 W HA -0.186 4.462 4.660 -0.019 0.000 0.303 383 W C 2.171 178.541 176.519 -0.249 0.000 1.208 383 W CA 2.158 59.225 57.345 -0.463 0.000 1.274 383 W CB -0.039 29.094 29.460 -0.544 0.000 1.138 383 W HN 0.275 nan 8.180 nan 0.000 0.515 384 K N 0.232 120.644 120.400 0.021 0.000 2.063 384 K HA -0.211 4.090 4.320 -0.032 0.000 0.208 384 K C 2.130 178.683 176.600 -0.078 0.000 1.048 384 K CA 1.777 57.995 56.287 -0.116 0.000 0.928 384 K CB -0.530 31.953 32.500 -0.028 0.000 0.713 384 K HN 0.168 nan 8.250 nan 0.000 0.442 385 A N 1.479 124.357 122.820 0.097 0.000 1.908 385 A HA -0.157 4.144 4.320 -0.032 0.000 0.218 385 A C 2.092 179.615 177.584 -0.101 0.000 1.181 385 A CA 1.564 53.644 52.037 0.071 0.000 0.627 385 A CB -0.595 18.441 19.000 0.060 0.000 0.818 385 A HN 0.365 nan 8.150 nan 0.000 0.445 386 I N -0.241 120.210 120.570 -0.197 0.000 2.208 386 I HA -0.301 3.849 4.170 -0.032 0.000 0.245 386 I C 2.478 178.396 176.117 -0.330 0.000 1.097 386 I CA 1.308 62.450 61.300 -0.262 0.000 1.363 386 I CB -0.343 37.442 38.000 -0.357 0.000 1.051 386 I HN 0.356 nan 8.210 nan 0.000 0.413 387 Q N 0.763 120.265 119.800 -0.497 0.000 2.226 387 Q HA -0.173 4.147 4.340 -0.032 0.000 0.204 387 Q C 1.232 177.083 176.000 -0.249 0.000 0.975 387 Q CA 1.228 56.750 55.803 -0.467 0.000 0.866 387 Q CB -0.396 27.938 28.738 -0.673 0.000 0.915 387 Q HN 0.641 nan 8.270 nan 0.000 0.440 388 E N -0.545 119.552 120.200 -0.171 0.000 2.419 388 E HA 0.290 4.621 4.350 -0.032 0.000 0.190 388 E C 0.442 176.981 176.600 -0.102 0.000 1.040 388 E CA 0.242 56.584 56.400 -0.098 0.000 0.900 388 E CB 0.347 30.035 29.700 -0.020 0.000 1.054 388 E HN 0.394 nan 8.360 nan 0.000 0.462 389 G N 0.980 109.708 108.800 -0.121 0.000 2.141 389 G HA2 -0.266 3.675 3.960 -0.032 0.000 0.231 389 G HA3 -0.266 3.675 3.960 -0.032 0.000 0.231 389 G C 0.367 175.213 174.900 -0.089 0.000 0.984 389 G CA -0.139 44.902 45.100 -0.099 0.000 0.660 389 G HN 0.196 nan 8.290 nan 0.000 0.525 390 V N 2.550 122.406 119.914 -0.097 0.000 2.479 390 V HA 0.305 4.406 4.120 -0.032 0.000 0.281 390 V C -0.828 175.236 176.094 -0.051 0.000 1.031 390 V CA -0.326 61.927 62.300 -0.079 0.000 1.038 390 V CB 1.159 32.931 31.823 -0.084 0.000 0.981 390 V HN 0.247 nan 8.190 nan 0.000 0.478 391 P HA 0.113 nan 4.420 nan 0.000 0.225 391 P C -0.394 176.887 177.300 -0.032 0.000 1.768 391 P CA -0.356 62.729 63.100 -0.025 0.000 0.943 391 P CB 0.075 31.766 31.700 -0.014 0.000 1.936 392 L N 2.050 123.276 121.223 0.006 0.000 2.369 392 L HA 0.116 4.437 4.340 -0.032 0.000 0.279 392 L C 1.137 178.017 176.870 0.018 0.000 1.108 392 L CA 0.660 55.521 54.840 0.036 0.000 0.852 392 L CB 0.479 42.648 42.059 0.184 0.000 1.169 392 L HN -0.122 nan 8.230 nan 0.000 0.452 393 K N 3.876 124.034 120.400 -0.404 0.000 2.353 393 K HA 0.510 4.811 4.320 -0.032 0.000 0.195 393 K C 0.435 176.431 176.600 -1.007 0.000 1.031 393 K CA 0.455 56.375 56.287 -0.613 0.000 1.079 393 K CB 0.683 32.701 32.500 -0.803 0.000 0.857 393 K HN 0.715 nan 8.250 nan 0.000 0.535 394 G N 0.270 108.390 108.800 -1.135 0.000 2.489 394 G HA2 0.379 4.320 3.960 -0.032 0.000 0.291 394 G HA3 0.379 4.320 3.960 -0.032 0.000 0.291 394 G C -2.348 172.286 174.900 -0.443 0.000 1.487 394 G CA -0.723 43.681 45.100 -1.161 0.000 0.795 394 G HN -0.003 nan 8.290 nan 0.000 0.513 395 Y N 0.235 120.182 120.300 -0.589 0.000 2.401 395 Y HA 0.743 5.277 4.550 -0.028 0.000 0.330 395 Y C -1.948 173.900 175.900 -0.086 0.000 1.071 395 Y CA -1.528 56.530 58.100 -0.071 0.000 1.049 395 Y CB 1.622 40.126 38.460 0.073 0.000 1.239 395 Y HN 0.466 nan 8.280 nan 0.000 0.437 396 F N 5.554 125.313 119.950 -0.319 0.000 2.467 396 F HA 0.562 5.072 4.527 -0.028 0.000 0.336 396 F C -0.503 175.098 175.800 -0.331 0.000 1.123 396 F CA -1.132 56.758 58.000 -0.182 0.000 0.964 396 F CB 1.730 40.657 39.000 -0.121 0.000 1.136 396 F HN 0.213 nan 8.300 nan 0.000 0.447 397 V N 3.694 123.590 119.914 -0.031 0.000 2.488 397 V HA -0.006 4.095 4.120 -0.032 0.000 0.277 397 V C -0.367 175.794 176.094 0.112 0.000 1.046 397 V CA -0.643 61.626 62.300 -0.053 0.000 0.986 397 V CB 0.886 32.580 31.823 -0.216 0.000 0.989 397 V HN 0.728 nan 8.190 nan 0.000 0.475 398 W N 5.702 127.016 121.300 0.023 0.000 2.316 398 W HA 0.578 5.219 4.660 -0.032 0.000 0.308 398 W C -0.073 176.552 176.519 0.177 0.000 1.106 398 W CA -0.067 57.337 57.345 0.100 0.000 1.262 398 W CB 1.581 31.130 29.460 0.150 0.000 1.233 398 W HN 0.624 nan 8.180 nan 0.000 0.447 399 S N 4.246 119.784 115.700 -0.271 0.000 2.661 399 S HA 0.278 4.729 4.470 -0.032 0.000 0.285 399 S C 0.414 174.824 174.600 -0.316 0.000 1.138 399 S CA -0.706 57.061 58.200 -0.722 0.000 0.855 399 S CB 1.470 63.765 63.200 -1.508 0.000 1.136 399 S HN 0.529 nan 8.310 nan 0.000 0.484 400 L N 2.480 123.548 121.223 -0.259 0.000 2.043 400 L HA 0.255 4.576 4.340 -0.032 0.000 0.212 400 L C -0.166 176.623 176.870 -0.134 0.000 1.075 400 L CA 2.020 56.781 54.840 -0.132 0.000 0.752 400 L CB -0.456 41.551 42.059 -0.086 0.000 0.891 400 L HN 0.638 nan 8.230 nan 0.000 0.432 401 L N -0.608 120.507 121.223 -0.181 0.000 2.388 401 L HA 0.388 4.709 4.340 -0.032 0.000 0.264 401 L C -0.633 176.172 176.870 -0.109 0.000 0.998 401 L CA -1.298 53.469 54.840 -0.121 0.000 0.817 401 L CB 1.341 43.348 42.059 -0.087 0.000 1.338 401 L HN -0.194 nan 8.230 nan 0.000 0.414 402 D N 2.153 122.511 120.400 -0.069 0.000 2.506 402 D HA 0.173 4.794 4.640 -0.032 0.000 0.234 402 D C -0.428 175.944 176.300 0.121 0.000 1.143 402 D CA 0.794 54.796 54.000 0.004 0.000 0.871 402 D CB 0.409 41.133 40.800 -0.126 0.000 1.190 402 D HN 0.693 nan 8.370 nan 0.000 0.459 403 N N -0.611 118.212 118.700 0.205 0.000 3.378 403 N HA 0.216 4.937 4.740 -0.032 0.000 0.294 403 N C -1.408 174.168 175.510 0.109 0.000 1.544 403 N CA -0.921 52.260 53.050 0.218 0.000 0.872 403 N CB 0.101 38.611 38.487 0.039 0.000 1.670 403 N HN 0.211 nan 8.380 nan 0.000 0.551 404 F N 0.925 120.727 119.950 -0.247 0.000 2.506 404 F HA 0.264 4.771 4.527 -0.032 0.000 0.369 404 F C 0.713 176.108 175.800 -0.675 0.000 1.114 404 F CA -0.223 57.327 58.000 -0.750 0.000 1.121 404 F CB 0.422 38.965 39.000 -0.760 0.000 1.104 404 F HN 0.633 nan 8.300 nan 0.000 0.564 405 E N 7.402 127.074 120.200 -0.881 0.000 2.325 405 E HA 0.174 4.505 4.350 -0.032 0.000 0.295 405 E C -0.209 175.986 176.600 -0.676 0.000 1.461 405 E CA -0.120 55.908 56.400 -0.621 0.000 1.698 405 E CB -0.544 29.070 29.700 -0.142 0.000 1.496 405 E HN 0.740 nan 8.360 nan 0.000 0.474 406 W N 0.661 121.379 121.300 -0.970 0.000 2.152 406 W HA -0.472 4.169 4.660 -0.032 0.000 0.285 406 W C 1.775 178.077 176.519 -0.361 0.000 1.275 406 W CA 0.802 57.702 57.345 -0.742 0.000 1.220 406 W CB -1.674 27.561 29.460 -0.375 0.000 0.889 406 W HN 0.304 nan 8.180 nan 0.000 0.529 407 A N 0.119 123.210 122.820 0.452 0.000 2.172 407 A HA -0.119 4.182 4.320 -0.032 0.000 0.216 407 A C 1.566 179.232 177.584 0.137 0.000 1.154 407 A CA 1.899 54.178 52.037 0.404 0.000 0.701 407 A CB -0.545 18.755 19.000 0.500 0.000 0.789 407 A HN 0.464 nan 8.150 nan 0.000 0.465 408 E N -0.591 119.615 120.200 0.010 0.000 2.478 408 E HA 0.204 4.535 4.350 -0.032 0.000 0.194 408 E C 1.510 178.001 176.600 -0.183 0.000 1.045 408 E CA 0.568 56.936 56.400 -0.054 0.000 0.868 408 E CB -0.388 29.295 29.700 -0.028 0.000 0.885 408 E HN 0.618 nan 8.360 nan 0.000 0.505 409 G N 1.452 109.989 108.800 -0.438 0.000 2.582 409 G HA2 -0.360 3.580 3.960 -0.032 0.000 0.288 409 G HA3 -0.360 3.580 3.960 -0.032 0.000 0.288 409 G C 0.417 174.939 174.900 -0.629 0.000 1.247 409 G CA 0.539 45.264 45.100 -0.626 0.000 0.972 409 G HN 0.327 nan 8.290 nan 0.000 0.557 410 Y N 1.755 121.993 120.300 -0.103 0.000 2.529 410 Y HA 0.255 4.785 4.550 -0.032 0.000 0.290 410 Y C 2.937 178.830 175.900 -0.012 0.000 1.177 410 Y CA 1.218 59.259 58.100 -0.098 0.000 1.305 410 Y CB 0.008 38.304 38.460 -0.273 0.000 1.047 410 Y HN 0.596 nan 8.280 nan 0.000 0.522 411 S N -0.718 115.010 115.700 0.046 0.000 2.555 411 S HA 0.002 4.453 4.470 -0.032 0.000 0.230 411 S C 0.470 175.073 174.600 0.006 0.000 0.978 411 S CA 0.274 58.498 58.200 0.040 0.000 0.934 411 S CB -0.067 63.140 63.200 0.012 0.000 0.766 411 S HN 0.011 nan 8.310 nan 0.000 0.533 412 K N 1.532 121.930 120.400 -0.004 0.000 2.471 412 K HA 0.422 4.723 4.320 -0.032 0.000 0.252 412 K C -1.104 175.503 176.600 0.013 0.000 0.938 412 K CA -0.242 56.015 56.287 -0.050 0.000 0.796 412 K CB 1.933 34.400 32.500 -0.055 0.000 1.161 412 K HN 0.209 nan 8.250 nan 0.000 0.425 413 R N 2.489 122.935 120.500 -0.090 0.000 2.288 413 R HA 0.348 4.669 4.340 -0.032 0.000 0.326 413 R C 0.107 176.338 176.300 -0.115 0.000 0.959 413 R CA -0.273 55.811 56.100 -0.026 0.000 0.834 413 R CB 0.537 30.821 30.300 -0.027 0.000 1.157 413 R HN 0.504 nan 8.270 nan 0.000 0.470 414 F N 0.272 120.226 119.950 0.006 0.000 2.704 414 F HA 0.228 4.736 4.527 -0.033 0.000 0.304 414 F C 1.671 177.455 175.800 -0.026 0.000 1.094 414 F CA -0.276 57.748 58.000 0.039 0.000 1.275 414 F CB 0.804 39.940 39.000 0.228 0.000 1.073 414 F HN 0.595 nan 8.300 nan 0.000 0.586 415 G N 0.917 109.763 108.800 0.077 0.000 2.594 415 G HA2 0.276 4.217 3.960 -0.032 0.000 0.243 415 G HA3 0.276 4.217 3.960 -0.032 0.000 0.243 415 G C 0.998 175.908 174.900 0.016 0.000 1.229 415 G CA -0.320 44.775 45.100 -0.009 0.000 0.843 415 G HN 0.408 nan 8.290 nan 0.000 0.578 416 I N -1.481 119.083 120.570 -0.011 0.000 3.603 416 I HA 0.276 4.427 4.170 -0.032 0.000 0.297 416 I C -0.160 175.943 176.117 -0.023 0.000 1.269 416 I CA -0.093 61.211 61.300 0.006 0.000 1.361 416 I CB 0.154 38.163 38.000 0.014 0.000 1.063 416 I HN 0.017 nan 8.210 nan 0.000 0.448 417 V N 1.479 121.373 119.914 -0.033 0.000 2.448 417 V HA 0.285 4.386 4.120 -0.032 0.000 0.295 417 V C -0.747 175.347 176.094 -0.000 0.000 1.025 417 V CA -0.707 61.573 62.300 -0.033 0.000 0.859 417 V CB 1.249 33.037 31.823 -0.059 0.000 0.988 417 V HN 0.197 nan 8.190 nan 0.000 0.431 418 Y N 4.891 125.131 120.300 -0.100 0.000 2.346 418 Y HA 0.525 5.055 4.550 -0.032 0.000 0.330 418 Y C -0.155 175.646 175.900 -0.164 0.000 1.178 418 Y CA 0.024 58.053 58.100 -0.117 0.000 1.331 418 Y CB 1.286 39.682 38.460 -0.107 0.000 1.253 418 Y HN 0.399 nan 8.280 nan 0.000 0.529 419 V N 6.564 126.097 119.914 -0.634 0.000 2.444 419 V HA 0.164 4.265 4.120 -0.032 0.000 0.294 419 V C -0.746 174.790 176.094 -0.931 0.000 1.022 419 V CA -1.059 60.881 62.300 -0.600 0.000 0.850 419 V CB 1.567 33.051 31.823 -0.566 0.000 0.992 419 V HN 0.740 nan 8.190 nan 0.000 0.426 420 D N 3.592 123.747 120.400 -0.408 0.000 2.347 420 D HA 0.190 4.811 4.640 -0.032 0.000 0.235 420 D C 0.240 176.372 176.300 -0.280 0.000 1.149 420 D CA -0.155 53.701 54.000 -0.241 0.000 0.850 420 D CB 1.154 41.976 40.800 0.038 0.000 1.061 420 D HN 0.481 nan 8.370 nan 0.000 0.487 421 Y N 1.730 121.970 120.300 -0.099 0.000 2.314 421 Y HA -0.177 4.354 4.550 -0.031 0.000 0.293 421 Y C 2.684 178.525 175.900 -0.098 0.000 1.129 421 Y CA 0.960 58.977 58.100 -0.139 0.000 1.201 421 Y CB -0.470 37.852 38.460 -0.229 0.000 0.999 421 Y HN 0.435 nan 8.280 nan 0.000 0.541 422 S N -1.171 114.570 115.700 0.068 0.000 2.382 422 S HA -0.176 4.275 4.470 -0.032 0.000 0.228 422 S C 1.829 176.438 174.600 0.015 0.000 1.027 422 S CA 1.667 59.887 58.200 0.034 0.000 0.991 422 S CB -1.001 62.217 63.200 0.029 0.000 0.823 422 S HN 0.566 nan 8.310 nan 0.000 0.469 423 T N -3.493 111.064 114.554 0.005 0.000 3.003 423 T HA 0.256 4.587 4.350 -0.032 0.000 0.261 423 T C 0.427 175.120 174.700 -0.012 0.000 1.003 423 T CA 0.049 62.147 62.100 -0.004 0.000 0.917 423 T CB -0.003 68.861 68.868 -0.006 0.000 1.084 423 T HN 0.127 nan 8.240 nan 0.000 0.522 424 Q N 0.473 120.261 119.800 -0.020 0.000 2.489 424 Q HA -0.146 4.175 4.340 -0.032 0.000 0.259 424 Q C 0.045 176.017 176.000 -0.047 0.000 0.934 424 Q CA 0.964 56.749 55.803 -0.030 0.000 1.131 424 Q CB -2.363 26.374 28.738 -0.001 0.000 1.472 424 Q HN 0.694 nan 8.270 nan 0.000 0.560 425 K N 0.744 121.117 120.400 -0.046 0.000 2.368 425 K HA 0.360 4.660 4.320 -0.032 0.000 0.282 425 K C -0.067 176.516 176.600 -0.030 0.000 1.035 425 K CA -0.178 56.091 56.287 -0.030 0.000 0.973 425 K CB 0.479 32.973 32.500 -0.011 0.000 0.957 425 K HN 0.172 nan 8.250 nan 0.000 0.474 426 R N 3.152 123.636 120.500 -0.027 0.000 2.254 426 R HA 0.479 4.800 4.340 -0.032 0.000 0.318 426 R C -0.390 175.911 176.300 0.003 0.000 1.031 426 R CA -0.204 55.884 56.100 -0.020 0.000 0.905 426 R CB 0.626 30.904 30.300 -0.038 0.000 1.050 426 R HN 0.658 nan 8.270 nan 0.000 0.456 427 I N 3.516 124.109 120.570 0.038 0.000 2.420 427 I HA 0.212 4.362 4.170 -0.032 0.000 0.282 427 I C -0.368 175.745 176.117 -0.007 0.000 1.019 427 I CA -1.085 60.223 61.300 0.014 0.000 1.130 427 I CB 1.712 39.701 38.000 -0.018 0.000 1.262 427 I HN 0.221 nan 8.210 nan 0.000 0.454 428 V N 6.427 126.304 119.914 -0.062 0.000 2.681 428 V HA -0.080 4.020 4.120 -0.032 0.000 0.306 428 V C 0.792 176.772 176.094 -0.191 0.000 1.077 428 V CA 0.269 62.452 62.300 -0.195 0.000 1.224 428 V CB -0.391 31.194 31.823 -0.397 0.000 0.879 428 V HN 0.673 nan 8.190 nan 0.000 0.494 429 K N 2.988 123.291 120.400 -0.163 0.000 2.127 429 K HA 0.242 4.542 4.320 -0.032 0.000 0.240 429 K C 0.632 177.207 176.600 -0.042 0.000 1.024 429 K CA -0.782 55.469 56.287 -0.060 0.000 0.918 429 K CB 0.502 33.005 32.500 0.005 0.000 1.108 429 K HN 0.548 nan 8.250 nan 0.000 0.485 430 D N 0.289 120.763 120.400 0.124 0.000 2.144 430 D HA -0.145 4.476 4.640 -0.032 0.000 0.199 430 D C 1.840 178.289 176.300 0.249 0.000 0.984 430 D CA 1.486 55.659 54.000 0.288 0.000 0.834 430 D CB -0.259 40.693 40.800 0.253 0.000 0.955 430 D HN 0.522 nan 8.370 nan 0.000 0.465 431 S N -0.000 115.788 115.700 0.147 0.000 2.387 431 S HA -0.169 4.281 4.470 -0.032 0.000 0.230 431 S C 2.273 177.047 174.600 0.290 0.000 1.035 431 S CA 1.402 59.721 58.200 0.199 0.000 1.014 431 S CB -1.185 62.083 63.200 0.113 0.000 0.836 431 S HN 0.294 nan 8.310 nan 0.000 0.466 432 G N 0.873 109.725 108.800 0.088 0.000 2.459 432 G HA2 -0.178 3.762 3.960 -0.032 0.000 0.217 432 G HA3 -0.178 3.762 3.960 -0.032 0.000 0.217 432 G C 1.213 176.121 174.900 0.013 0.000 1.183 432 G CA 1.087 46.175 45.100 -0.021 0.000 0.776 432 G HN 0.595 nan 8.290 nan 0.000 0.552 433 Y N -0.913 119.492 120.300 0.174 0.000 2.181 433 Y HA -0.072 4.458 4.550 -0.033 0.000 0.288 433 Y C 2.495 178.487 175.900 0.154 0.000 1.146 433 Y CA 0.836 59.013 58.100 0.129 0.000 1.164 433 Y CB -0.866 37.658 38.460 0.107 0.000 0.982 433 Y HN 0.414 nan 8.280 nan 0.000 0.515 434 W N -0.483 120.934 121.300 0.195 0.000 2.338 434 W HA -0.323 4.322 4.660 -0.026 0.000 0.304 434 W C 2.309 178.879 176.519 0.086 0.000 1.212 434 W CA 1.962 59.379 57.345 0.121 0.000 1.264 434 W CB -0.803 28.733 29.460 0.128 0.000 1.142 434 W HN 0.178 nan 8.180 nan 0.000 0.512 435 Y N 0.654 121.041 120.300 0.145 0.000 2.263 435 Y HA -0.114 4.419 4.550 -0.028 0.000 0.292 435 Y C 2.817 178.567 175.900 -0.251 0.000 1.130 435 Y CA 1.971 60.002 58.100 -0.116 0.000 1.179 435 Y CB -1.111 37.458 38.460 0.183 0.000 0.998 435 Y HN -0.030 nan 8.280 nan 0.000 0.532 436 S N 0.300 115.934 115.700 -0.110 0.000 2.374 436 S HA -0.245 4.205 4.470 -0.032 0.000 0.227 436 S C 1.912 176.332 174.600 -0.300 0.000 1.037 436 S CA 1.932 60.025 58.200 -0.178 0.000 1.024 436 S CB -0.423 62.772 63.200 -0.008 0.000 0.861 436 S HN 0.610 nan 8.310 nan 0.000 0.456 437 N N 0.998 119.515 118.700 -0.305 0.000 2.058 437 N HA -0.061 4.660 4.740 -0.032 0.000 0.191 437 N C 1.855 177.030 175.510 -0.558 0.000 1.037 437 N CA 1.533 54.361 53.050 -0.369 0.000 0.848 437 N CB -1.082 37.201 38.487 -0.341 0.000 1.021 437 N HN 0.293 nan 8.380 nan 0.000 0.422 438 V N 1.132 120.544 119.914 -0.836 0.000 2.282 438 V HA -0.227 3.874 4.120 -0.032 0.000 0.249 438 V C 2.473 177.866 176.094 -1.167 0.000 1.057 438 V CA 1.411 63.078 62.300 -1.055 0.000 1.032 438 V CB -0.689 30.334 31.823 -1.334 0.000 0.645 438 V HN 0.069 nan 8.190 nan 0.000 0.447 439 V N 0.150 119.335 119.914 -1.215 0.000 2.233 439 V HA -0.294 3.807 4.120 -0.032 0.000 0.247 439 V C 2.947 178.720 176.094 -0.536 0.000 1.050 439 V CA 2.880 64.549 62.300 -1.052 0.000 1.010 439 V CB -1.351 30.058 31.823 -0.689 0.000 0.637 439 V HN 0.662 nan 8.190 nan 0.000 0.444 440 K N 0.534 120.698 120.400 -0.392 0.000 2.077 440 K HA -0.322 3.979 4.320 -0.032 0.000 0.213 440 K C 1.596 178.078 176.600 -0.196 0.000 1.051 440 K CA 2.558 58.706 56.287 -0.231 0.000 0.929 440 K CB -1.502 30.878 32.500 -0.200 0.000 0.715 440 K HN 0.806 nan 8.250 nan 0.000 0.451 441 N N 0.034 118.576 118.700 -0.264 0.000 2.398 441 N HA -0.016 4.705 4.740 -0.032 0.000 0.188 441 N C 0.137 175.574 175.510 -0.123 0.000 1.122 441 N CA 0.180 53.118 53.050 -0.187 0.000 0.866 441 N CB 0.203 38.561 38.487 -0.215 0.000 0.970 441 N HN 0.496 nan 8.380 nan 0.000 0.462 442 N N 0.818 119.436 118.700 -0.136 0.000 2.707 442 N HA -0.187 4.534 4.740 -0.032 0.000 0.253 442 N C -0.189 175.450 175.510 0.215 0.000 0.998 442 N CA 1.146 54.274 53.050 0.130 0.000 0.751 442 N CB -1.172 37.468 38.487 0.256 0.000 0.920 442 N HN 0.588 nan 8.380 nan 0.000 0.539 443 G N -2.079 106.665 108.800 -0.094 0.000 2.339 443 G HA2 0.266 4.207 3.960 -0.032 0.000 0.275 443 G HA3 0.266 4.207 3.960 -0.032 0.000 0.275 443 G C -1.862 172.932 174.900 -0.176 0.000 1.323 443 G CA -0.588 44.563 45.100 0.084 0.000 0.927 443 G HN 0.248 nan 8.290 nan 0.000 0.486 444 L N 1.168 122.333 121.223 -0.096 0.000 2.307 444 L HA 0.762 5.083 4.340 -0.032 0.000 0.282 444 L C 0.718 177.499 176.870 -0.148 0.000 1.051 444 L CA -0.081 54.674 54.840 -0.143 0.000 0.804 444 L CB 0.519 42.541 42.059 -0.062 0.000 1.197 444 L HN 0.944 nan 8.230 nan 0.000 0.431 445 E N 0.000 120.122 120.200 -0.130 0.000 2.725 445 E HA 0.000 4.331 4.350 -0.032 0.000 0.291 445 E CA 0.000 56.338 56.400 -0.103 0.000 0.976 445 E CB 0.000 29.655 29.700 -0.076 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440