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 2cbv_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEK XEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDAPAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLED 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 0.000 175.876 176.094 -0.364 0.000 1.182 3 V CA 0.000 62.184 62.300 -0.194 0.000 1.235 3 V CB 0.000 31.754 31.823 -0.115 0.000 1.184 4 K N 2.447 122.568 120.400 -0.466 0.000 2.579 4 K HA 0.515 4.834 4.320 -0.002 0.000 0.225 4 K C -0.781 175.586 176.600 -0.388 0.000 0.992 4 K CA -0.538 55.172 56.287 -0.961 0.000 1.018 4 K CB 1.886 33.521 32.500 -1.443 0.000 1.249 4 K HN 0.734 nan 8.250 nan 0.000 0.489 5 K N 2.360 122.745 120.400 -0.026 0.000 2.172 5 K HA 0.340 4.659 4.320 -0.002 0.000 0.276 5 K C -0.779 176.027 176.600 0.342 0.000 1.013 5 K CA -0.399 56.015 56.287 0.211 0.000 0.913 5 K CB 0.630 33.219 32.500 0.149 0.000 1.055 5 K HN 0.195 nan 8.250 nan 0.000 0.461 6 F N 3.652 123.702 119.950 0.167 0.000 2.368 6 F HA 0.320 4.847 4.527 -0.001 0.000 0.315 6 F C -1.485 174.316 175.800 0.002 0.000 1.145 6 F CA -2.020 55.967 58.000 -0.022 0.000 1.095 6 F CB 0.610 39.351 39.000 -0.431 0.000 1.286 6 F HN 0.452 nan 8.300 nan 0.000 0.530 7 P HA -0.041 nan 4.420 nan 0.000 0.268 7 P C -0.864 176.550 177.300 0.190 0.000 1.208 7 P CA -0.201 62.972 63.100 0.121 0.000 0.777 7 P CB 0.379 32.145 31.700 0.111 0.000 0.875 8 E N 1.188 121.473 120.200 0.141 0.000 2.452 8 E HA 0.140 4.489 4.350 -0.002 0.000 0.261 8 E C 1.035 177.724 176.600 0.149 0.000 0.987 8 E CA 0.818 57.302 56.400 0.140 0.000 0.926 8 E CB -0.444 29.314 29.700 0.097 0.000 0.934 8 E HN 0.756 nan 8.360 nan 0.000 0.452 9 G N 4.007 112.901 108.800 0.156 0.000 2.155 9 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.257 9 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.257 9 G C 0.054 175.029 174.900 0.125 0.000 0.983 9 G CA 0.228 45.406 45.100 0.131 0.000 0.676 9 G HN 0.596 nan 8.290 nan 0.000 0.528 10 F N 0.298 120.240 119.950 -0.014 0.000 2.607 10 F HA 0.452 4.978 4.527 -0.002 0.000 0.374 10 F C 0.541 176.179 175.800 -0.271 0.000 1.104 10 F CA -0.619 57.285 58.000 -0.160 0.000 1.296 10 F CB 0.454 39.334 39.000 -0.201 0.000 1.085 10 F HN -0.000 nan 8.300 nan 0.000 0.584 11 L N 7.881 128.589 121.223 -0.858 0.000 2.270 11 L HA 0.221 4.560 4.340 -0.002 0.000 0.286 11 L C -1.364 175.027 176.870 -0.798 0.000 1.059 11 L CA -0.519 53.977 54.840 -0.574 0.000 0.839 11 L CB -0.272 41.580 42.059 -0.346 0.000 1.221 11 L HN 0.535 nan 8.230 nan 0.000 0.431 12 W N 4.103 125.237 121.300 -0.277 0.000 2.311 12 W HA 0.594 5.252 4.660 -0.003 0.000 0.310 12 W C 0.847 177.199 176.519 -0.278 0.000 1.274 12 W CA -0.202 57.035 57.345 -0.181 0.000 1.215 12 W CB 1.268 30.644 29.460 -0.140 0.000 1.227 12 W HN 0.655 nan 8.180 nan 0.000 0.523 13 G N 1.079 109.776 108.800 -0.172 0.000 2.818 13 G HA2 0.748 4.707 3.960 -0.002 0.000 0.286 13 G HA3 0.748 4.707 3.960 -0.002 0.000 0.286 13 G C -1.265 173.750 174.900 0.192 0.000 1.364 13 G CA -0.943 43.981 45.100 -0.293 0.000 0.938 13 G HN 0.607 nan 8.290 nan 0.000 0.490 14 V N -3.238 116.895 119.914 0.365 0.000 3.001 14 V HA 0.982 5.101 4.120 -0.002 0.000 0.314 14 V C -0.079 176.302 176.094 0.478 0.000 1.099 14 V CA -0.851 61.665 62.300 0.360 0.000 0.989 14 V CB 1.308 33.277 31.823 0.243 0.000 1.040 14 V HN 1.768 nan 8.190 nan 0.000 0.434 15 A N 1.785 124.762 122.820 0.261 0.000 2.435 15 A HA 1.032 5.351 4.320 -0.002 0.000 0.304 15 A C -0.137 177.342 177.584 -0.175 0.000 1.064 15 A CA -0.005 52.135 52.037 0.170 0.000 0.727 15 A CB 1.956 21.131 19.000 0.292 0.000 1.284 15 A HN 1.875 nan 8.150 nan 0.000 0.415 16 T N -1.864 112.628 114.554 -0.103 0.000 2.778 16 T HA 0.906 5.255 4.350 -0.002 0.000 0.293 16 T C -0.435 174.261 174.700 -0.007 0.000 1.144 16 T CA -0.201 61.726 62.100 -0.288 0.000 1.010 16 T CB 1.560 70.365 68.868 -0.104 0.000 1.325 16 T HN 2.209 nan 8.240 nan 0.000 0.515 17 A N 0.429 123.221 122.820 -0.046 0.000 2.515 17 A HA 0.721 5.040 4.320 -0.002 0.000 0.298 17 A C 1.112 178.687 177.584 -0.015 0.000 1.059 17 A CA -0.142 51.783 52.037 -0.186 0.000 0.698 17 A CB 1.390 19.901 19.000 -0.815 0.000 1.289 17 A HN 1.401 nan 8.150 nan 0.000 0.404 18 S N 1.105 116.884 115.700 0.132 0.000 2.359 18 S HA -0.288 4.181 4.470 -0.002 0.000 0.222 18 S C 1.686 176.412 174.600 0.208 0.000 1.038 18 S CA 2.162 60.533 58.200 0.285 0.000 1.051 18 S CB -0.877 62.578 63.200 0.425 0.000 0.944 18 S HN 0.979 nan 8.310 nan 0.000 0.433 19 Y N 2.587 122.949 120.300 0.103 0.000 2.352 19 Y HA -0.026 4.514 4.550 -0.016 0.000 0.292 19 Y C 2.627 178.431 175.900 -0.161 0.000 1.136 19 Y CA 1.552 59.669 58.100 0.027 0.000 1.227 19 Y CB -0.410 38.138 38.460 0.147 0.000 0.991 19 Y HN 0.368 nan 8.280 nan 0.000 0.545 20 Q N -0.464 119.202 119.800 -0.223 0.000 2.230 20 Q HA -0.053 4.286 4.340 -0.002 0.000 0.202 20 Q C 1.965 177.890 176.000 -0.126 0.000 0.963 20 Q CA 1.776 57.406 55.803 -0.287 0.000 0.866 20 Q CB 0.062 28.586 28.738 -0.357 0.000 0.931 20 Q HN 0.753 nan 8.270 nan 0.000 0.452 21 I N -4.045 116.479 120.570 -0.076 0.000 4.244 21 I HA 0.143 4.312 4.170 -0.002 0.000 0.318 21 I C 1.525 177.699 176.117 0.094 0.000 1.282 21 I CA 0.066 61.369 61.300 0.006 0.000 1.276 21 I CB 0.138 38.099 38.000 -0.064 0.000 1.183 21 I HN -0.117 nan 8.210 nan 0.000 0.431 22 E N 2.445 122.708 120.200 0.106 0.000 2.047 22 E HA 0.133 4.482 4.350 -0.002 0.000 0.191 22 E C 1.375 178.028 176.600 0.088 0.000 0.987 22 E CA 1.035 57.562 56.400 0.212 0.000 0.799 22 E CB -0.296 29.544 29.700 0.233 0.000 0.752 22 E HN 0.658 nan 8.360 nan 0.000 0.449 23 G N 0.396 109.149 108.800 -0.078 0.000 2.752 23 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.234 23 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.234 23 G C 0.099 174.899 174.900 -0.167 0.000 1.367 23 G CA -0.217 44.815 45.100 -0.114 0.000 0.879 23 G HN 0.317 nan 8.290 nan 0.000 0.563 24 S N -0.370 115.228 115.700 -0.170 0.000 3.550 24 S HA -0.167 4.302 4.470 -0.002 0.000 0.372 24 S C -0.365 174.014 174.600 -0.369 0.000 0.966 24 S CA 1.372 59.397 58.200 -0.291 0.000 1.229 24 S CB -0.787 62.154 63.200 -0.432 0.000 0.917 24 S HN 1.010 nan 8.310 nan 0.000 0.496 25 P HA -0.049 nan 4.420 nan 0.000 0.222 25 P C 0.825 178.006 177.300 -0.198 0.000 1.147 25 P CA 0.972 64.002 63.100 -0.116 0.000 0.790 25 P CB 0.001 31.749 31.700 0.081 0.000 0.780 26 L N -1.759 119.323 121.223 -0.235 0.000 2.769 26 L HA 0.371 4.710 4.340 -0.002 0.000 0.240 26 L C 1.075 177.831 176.870 -0.191 0.000 1.163 26 L CA -0.638 54.072 54.840 -0.217 0.000 0.962 26 L CB -0.127 41.795 42.059 -0.229 0.000 1.258 26 L HN -0.179 nan 8.230 nan 0.000 0.513 27 A N -0.127 122.525 122.820 -0.281 0.000 2.407 27 A HA 0.217 4.536 4.320 -0.002 0.000 0.248 27 A C 0.480 177.972 177.584 -0.153 0.000 1.082 27 A CA -0.110 51.778 52.037 -0.248 0.000 0.785 27 A CB 0.075 18.827 19.000 -0.413 0.000 1.020 27 A HN 0.489 nan 8.150 nan 0.000 0.489 28 D N 0.484 120.860 120.400 -0.040 0.000 2.723 28 D HA -0.188 4.451 4.640 -0.002 0.000 0.236 28 D C 0.995 177.307 176.300 0.021 0.000 1.138 28 D CA 2.308 56.325 54.000 0.028 0.000 0.676 28 D CB -1.455 39.411 40.800 0.110 0.000 1.069 28 D HN 1.933 nan 8.370 nan 0.000 0.430 29 G N -1.401 107.395 108.800 -0.006 0.000 2.159 29 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.256 29 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.256 29 G C 0.566 175.467 174.900 0.003 0.000 0.977 29 G CA 0.703 45.805 45.100 0.004 0.000 0.652 29 G HN 1.271 nan 8.290 nan 0.000 0.531 30 A N 0.224 123.033 122.820 -0.019 0.000 2.498 30 A HA 0.617 4.936 4.320 -0.002 0.000 0.239 30 A C 1.253 178.820 177.584 -0.028 0.000 1.068 30 A CA 1.102 53.135 52.037 -0.007 0.000 0.766 30 A CB 0.327 19.299 19.000 -0.046 0.000 1.003 30 A HN 1.803 nan 8.150 nan 0.000 0.497 31 G N 0.893 109.692 108.800 -0.002 0.000 2.537 31 G HA2 0.486 4.445 3.960 -0.002 0.000 0.273 31 G HA3 0.486 4.445 3.960 -0.002 0.000 0.273 31 G C 0.232 175.108 174.900 -0.040 0.000 1.189 31 G CA -0.881 44.205 45.100 -0.023 0.000 0.881 31 G HN 0.761 nan 8.290 nan 0.000 0.535 32 M N 0.955 120.520 119.600 -0.059 0.000 2.252 32 M HA 0.159 4.638 4.480 -0.002 0.000 0.333 32 M C 0.978 177.321 176.300 0.072 0.000 1.111 32 M CA 0.137 55.392 55.300 -0.076 0.000 1.140 32 M CB 0.810 33.342 32.600 -0.113 0.000 1.538 32 M HN 0.638 nan 8.290 nan 0.000 0.448 33 S N 2.211 117.991 115.700 0.134 0.000 2.718 33 S HA 0.463 4.932 4.470 -0.002 0.000 0.300 33 S C 0.907 175.637 174.600 0.217 0.000 1.117 33 S CA -1.018 57.297 58.200 0.192 0.000 1.002 33 S CB 0.840 64.178 63.200 0.231 0.000 1.092 33 S HN 0.789 nan 8.310 nan 0.000 0.542 34 I N -2.938 117.765 120.570 0.222 0.000 2.614 34 I HA 0.064 4.233 4.170 -0.002 0.000 0.258 34 I C 1.532 177.649 176.117 0.001 0.000 1.189 34 I CA 0.839 62.236 61.300 0.162 0.000 1.462 34 I CB -0.359 37.689 38.000 0.081 0.000 1.092 34 I HN 0.626 nan 8.210 nan 0.000 0.442 35 W N 0.922 122.210 121.300 -0.020 0.000 2.518 35 W HA -0.028 4.606 4.660 -0.044 0.000 0.273 35 W C 2.651 179.086 176.519 -0.139 0.000 1.247 35 W CA 1.379 58.625 57.345 -0.164 0.000 1.288 35 W CB -0.326 28.793 29.460 -0.568 0.000 1.107 35 W HN 0.276 nan 8.180 nan 0.000 0.586 36 H N -0.025 119.069 119.070 0.040 0.000 2.293 36 H HA -0.192 4.366 4.556 0.004 0.000 0.300 36 H C 2.402 177.839 175.328 0.181 0.000 1.082 36 H CA 3.127 59.306 56.048 0.218 0.000 1.308 36 H CB -0.386 29.462 29.762 0.143 0.000 1.375 36 H HN -0.004 nan 8.280 nan 0.000 0.495 37 T N -2.244 112.318 114.554 0.013 0.000 2.857 37 T HA -0.165 4.184 4.350 -0.002 0.000 0.266 37 T C 2.015 176.702 174.700 -0.021 0.000 1.048 37 T CA 1.073 63.094 62.100 -0.132 0.000 1.139 37 T CB -0.821 67.812 68.868 -0.392 0.000 0.874 37 T HN 0.294 nan 8.240 nan 0.000 0.455 38 F N 3.283 123.140 119.950 -0.156 0.000 2.102 38 F HA -0.063 4.455 4.527 -0.014 0.000 0.298 38 F C 2.724 178.464 175.800 -0.100 0.000 1.105 38 F CA 1.667 59.539 58.000 -0.212 0.000 1.239 38 F CB -0.490 38.195 39.000 -0.525 0.000 0.991 38 F HN 0.333 nan 8.300 nan 0.000 0.474 39 S N -1.575 114.179 115.700 0.091 0.000 2.453 39 S HA -0.168 4.301 4.470 -0.002 0.000 0.231 39 S C 1.775 176.270 174.600 -0.175 0.000 1.005 39 S CA 0.973 59.218 58.200 0.075 0.000 0.949 39 S CB -0.967 62.457 63.200 0.374 0.000 0.774 39 S HN 0.535 nan 8.310 nan 0.000 0.510 40 H N 1.253 120.235 119.070 -0.146 0.000 2.547 40 H HA 0.192 4.756 4.556 0.014 0.000 0.266 40 H C -0.154 175.079 175.328 -0.158 0.000 0.988 40 H CA 0.657 56.597 56.048 -0.180 0.000 1.147 40 H CB -0.009 29.574 29.762 -0.298 0.000 1.365 40 H HN 0.379 nan 8.280 nan 0.000 0.589 41 T N 3.722 118.195 114.554 -0.135 0.000 2.733 41 T HA 0.197 4.546 4.350 -0.002 0.000 0.294 41 T C -2.308 172.284 174.700 -0.180 0.000 0.956 41 T CA -1.405 60.601 62.100 -0.157 0.000 0.987 41 T CB 1.611 70.352 68.868 -0.211 0.000 0.920 41 T HN 0.064 nan 8.240 nan 0.000 0.470 42 P HA 0.166 nan 4.420 nan 0.000 0.263 42 P C 1.139 178.370 177.300 -0.114 0.000 1.175 42 P CA 0.992 64.034 63.100 -0.096 0.000 0.761 42 P CB 0.282 31.947 31.700 -0.059 0.000 0.794 43 G N 2.727 111.469 108.800 -0.096 0.000 2.217 43 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.246 43 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.246 43 G C 1.207 176.038 174.900 -0.115 0.000 0.990 43 G CA 0.152 45.202 45.100 -0.084 0.000 0.627 43 G HN 0.489 nan 8.290 nan 0.000 0.522 44 N N -0.210 118.354 118.700 -0.227 0.000 2.333 44 N HA 0.199 4.938 4.740 -0.002 0.000 0.178 44 N C 0.650 176.105 175.510 -0.092 0.000 1.018 44 N CA 1.373 54.209 53.050 -0.356 0.000 0.882 44 N CB 0.371 38.189 38.487 -1.116 0.000 0.984 44 N HN 0.433 nan 8.380 nan 0.000 0.434 45 V N 1.070 120.973 119.914 -0.018 0.000 2.604 45 V HA 0.211 4.330 4.120 -0.002 0.000 0.305 45 V C 0.249 176.380 176.094 0.062 0.000 1.043 45 V CA -1.305 61.068 62.300 0.122 0.000 0.888 45 V CB 2.514 34.497 31.823 0.266 0.000 0.995 45 V HN -0.036 nan 8.190 nan 0.000 0.429 46 K N 3.690 124.122 120.400 0.052 0.000 2.530 46 K HA -0.059 4.260 4.320 -0.002 0.000 0.280 46 K C 0.881 177.497 176.600 0.027 0.000 1.004 46 K CA 0.772 57.074 56.287 0.024 0.000 1.071 46 K CB -0.023 32.479 32.500 0.004 0.000 0.876 46 K HN 0.799 nan 8.250 nan 0.000 0.487 47 N N 2.215 120.929 118.700 0.023 0.000 2.815 47 N HA -0.221 4.518 4.740 -0.002 0.000 0.247 47 N C 0.536 176.064 175.510 0.031 0.000 1.030 47 N CA 1.390 54.458 53.050 0.029 0.000 0.881 47 N CB -1.498 37.014 38.487 0.041 0.000 1.134 47 N HN 0.993 nan 8.380 nan 0.000 0.582 48 G N -0.387 108.427 108.800 0.023 0.000 2.153 48 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.252 48 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.252 48 G C -0.267 174.652 174.900 0.031 0.000 0.994 48 G CA 0.515 45.617 45.100 0.004 0.000 0.698 48 G HN 0.503 nan 8.290 nan 0.000 0.521 49 D N 0.806 121.270 120.400 0.106 0.000 2.399 49 D HA 0.518 5.157 4.640 -0.002 0.000 0.241 49 D C 1.159 177.617 176.300 0.263 0.000 1.133 49 D CA 1.358 55.486 54.000 0.214 0.000 0.890 49 D CB 1.176 42.112 40.800 0.228 0.000 1.201 49 D HN 0.598 nan 8.370 nan 0.000 0.432 50 T N -2.646 112.001 114.554 0.156 0.000 2.838 50 T HA 0.604 4.953 4.350 -0.002 0.000 0.292 50 T C 0.807 175.244 174.700 -0.438 0.000 1.113 50 T CA -0.887 61.153 62.100 -0.100 0.000 1.008 50 T CB 1.522 70.242 68.868 -0.246 0.000 1.259 50 T HN 0.165 nan 8.240 nan 0.000 0.520 51 G N -0.227 108.165 108.800 -0.680 0.000 3.383 51 G HA2 0.200 4.159 3.960 -0.002 0.000 0.251 51 G HA3 0.200 4.159 3.960 -0.002 0.000 0.251 51 G C 0.435 175.074 174.900 -0.435 0.000 1.203 51 G CA -0.225 44.262 45.100 -1.022 0.000 0.852 51 G HN 0.720 nan 8.290 nan 0.000 0.531 52 D N 0.183 120.516 120.400 -0.111 0.000 2.123 52 D HA -0.101 4.538 4.640 -0.002 0.000 0.196 52 D C 2.394 178.659 176.300 -0.059 0.000 0.992 52 D CA 0.990 54.997 54.000 0.011 0.000 0.833 52 D CB 0.343 41.208 40.800 0.108 0.000 0.954 52 D HN 0.284 nan 8.370 nan 0.000 0.455 53 V N -0.626 119.238 119.914 -0.083 0.000 2.996 53 V HA 0.369 4.488 4.120 -0.002 0.000 0.235 53 V C 1.312 177.360 176.094 -0.077 0.000 1.205 53 V CA 0.582 62.836 62.300 -0.075 0.000 1.225 53 V CB -0.191 31.584 31.823 -0.080 0.000 0.995 53 V HN 0.311 nan 8.190 nan 0.000 0.484 54 A N 0.303 123.059 122.820 -0.108 0.000 5.391 54 A HA -0.380 3.939 4.320 -0.002 0.000 0.315 54 A C 1.397 179.014 177.584 0.055 0.000 1.874 54 A CA 1.853 53.887 52.037 -0.005 0.000 0.714 54 A CB -2.025 16.976 19.000 0.000 0.000 1.335 54 A HN 0.712 nan 8.150 nan 0.000 0.382 55 C N 0.015 119.407 119.300 0.154 0.000 2.613 55 C HA 0.444 4.903 4.460 -0.002 0.000 0.273 55 C C 1.062 176.131 174.990 0.131 0.000 1.304 55 C CA 0.974 60.092 59.018 0.166 0.000 1.702 55 C CB -1.335 26.491 27.740 0.143 0.000 1.792 55 C HN 1.053 nan 8.230 nan 0.000 0.588 56 D N 0.287 120.754 120.400 0.113 0.000 2.792 56 D HA -0.271 4.368 4.640 -0.002 0.000 0.231 56 D C 0.712 177.126 176.300 0.190 0.000 1.160 56 D CA 1.051 55.123 54.000 0.120 0.000 0.697 56 D CB -1.509 39.334 40.800 0.071 0.000 1.070 56 D HN 0.746 nan 8.370 nan 0.000 0.426 57 H N -1.462 117.697 119.070 0.149 0.000 2.489 57 H HA -0.145 4.410 4.556 -0.001 0.000 0.295 57 H C 1.679 177.233 175.328 0.377 0.000 1.082 57 H CA 2.104 58.286 56.048 0.224 0.000 1.295 57 H CB -0.212 29.686 29.762 0.228 0.000 1.380 57 H HN 0.486 nan 8.280 nan 0.000 0.548 58 Y N 0.491 120.899 120.300 0.180 0.000 2.256 58 Y HA -0.208 4.341 4.550 -0.001 0.000 0.288 58 Y C 1.698 177.724 175.900 0.209 0.000 1.155 58 Y CA 1.862 59.974 58.100 0.020 0.000 1.203 58 Y CB -0.028 38.297 38.460 -0.224 0.000 0.980 58 Y HN 0.350 nan 8.280 nan 0.000 0.530 59 N N -0.586 118.229 118.700 0.191 0.000 2.415 59 N HA 0.042 4.781 4.740 -0.002 0.000 0.174 59 N C 1.043 176.533 175.510 -0.033 0.000 1.048 59 N CA 0.585 53.697 53.050 0.103 0.000 0.895 59 N CB 0.021 38.554 38.487 0.076 0.000 1.036 59 N HN 0.364 nan 8.380 nan 0.000 0.449 60 R N 0.926 121.390 120.500 -0.059 0.000 2.427 60 R HA 0.119 4.458 4.340 -0.002 0.000 0.262 60 R C 1.654 177.749 176.300 -0.342 0.000 0.943 60 R CA -0.282 55.700 56.100 -0.197 0.000 1.081 60 R CB -0.077 30.181 30.300 -0.070 0.000 1.166 60 R HN 0.366 nan 8.270 nan 0.000 0.534 61 W N 1.592 122.633 121.300 -0.433 0.000 2.321 61 W HA -0.230 4.428 4.660 -0.004 0.000 0.306 61 W C 1.171 177.502 176.519 -0.314 0.000 1.217 61 W CA 0.956 57.888 57.345 -0.689 0.000 1.257 61 W CB -0.697 28.317 29.460 -0.744 0.000 1.145 61 W HN 0.019 nan 8.180 nan 0.000 0.509 62 K N 1.102 120.729 120.400 -1.289 0.000 2.026 62 K HA -0.247 4.072 4.320 -0.002 0.000 0.208 62 K C 2.322 178.646 176.600 -0.460 0.000 1.048 62 K CA 1.953 57.638 56.287 -1.005 0.000 0.929 62 K CB -0.503 31.194 32.500 -1.338 0.000 0.713 62 K HN 0.134 nan 8.250 nan 0.000 0.439 63 E N 0.530 120.483 120.200 -0.412 0.000 2.070 63 E HA -0.250 4.099 4.350 -0.002 0.000 0.197 63 E C 1.382 177.887 176.600 -0.158 0.000 1.004 63 E CA 1.922 58.182 56.400 -0.234 0.000 0.805 63 E CB -0.011 29.573 29.700 -0.193 0.000 0.744 63 E HN 0.323 nan 8.360 nan 0.000 0.451 64 D N 0.366 120.693 120.400 -0.122 0.000 2.117 64 D HA -0.152 4.487 4.640 -0.002 0.000 0.197 64 D C 2.097 178.330 176.300 -0.111 0.000 0.987 64 D CA 1.027 54.996 54.000 -0.052 0.000 0.829 64 D CB -0.286 40.592 40.800 0.129 0.000 0.961 64 D HN 0.335 nan 8.370 nan 0.000 0.460 65 I N 1.037 121.541 120.570 -0.110 0.000 2.226 65 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 65 I C 2.184 178.237 176.117 -0.106 0.000 1.100 65 I CA 1.069 62.290 61.300 -0.131 0.000 1.374 65 I CB -0.284 37.688 38.000 -0.048 0.000 1.057 65 I HN -0.023 nan 8.210 nan 0.000 0.413 66 E N 0.973 121.108 120.200 -0.108 0.000 2.160 66 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 66 E C 2.246 178.803 176.600 -0.072 0.000 0.991 66 E CA 1.267 57.614 56.400 -0.088 0.000 0.810 66 E CB -0.115 29.522 29.700 -0.105 0.000 0.742 66 E HN 0.521 nan 8.360 nan 0.000 0.466 67 I N 0.784 121.305 120.570 -0.082 0.000 2.179 67 I HA -0.278 3.891 4.170 -0.002 0.000 0.242 67 I C 2.303 178.383 176.117 -0.061 0.000 1.088 67 I CA 1.024 62.284 61.300 -0.068 0.000 1.357 67 I CB -0.260 37.694 38.000 -0.077 0.000 1.051 67 I HN 0.105 nan 8.210 nan 0.000 0.409 68 I N 0.635 121.152 120.570 -0.089 0.000 2.127 68 I HA -0.345 3.824 4.170 -0.002 0.000 0.241 68 I C 2.667 178.765 176.117 -0.032 0.000 1.075 68 I CA 1.742 63.000 61.300 -0.070 0.000 1.334 68 I CB -0.530 37.389 38.000 -0.136 0.000 1.040 68 I HN 0.324 nan 8.210 nan 0.000 0.405 69 E N 1.591 121.769 120.200 -0.036 0.000 2.038 69 E HA -0.315 4.034 4.350 -0.002 0.000 0.195 69 E C 2.255 178.845 176.600 -0.016 0.000 1.000 69 E CA 1.648 58.036 56.400 -0.018 0.000 0.803 69 E CB -0.056 29.631 29.700 -0.021 0.000 0.750 69 E HN 0.323 nan 8.360 nan 0.000 0.448 70 K N 0.228 120.617 120.400 -0.018 0.000 2.147 70 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 70 K C 2.117 178.719 176.600 0.004 0.000 1.049 70 K CA 0.966 57.250 56.287 -0.006 0.000 0.936 70 K CB -0.031 32.469 32.500 -0.001 0.000 0.722 70 K HN 0.223 nan 8.250 nan 0.000 0.446 71 L N -0.481 120.741 121.223 -0.002 0.000 2.478 71 L HA 0.049 4.388 4.340 -0.002 0.000 0.223 71 L C 1.249 178.096 176.870 -0.039 0.000 1.140 71 L CA 0.653 55.492 54.840 -0.002 0.000 0.842 71 L CB -0.146 41.919 42.059 0.010 0.000 0.953 71 L HN 0.573 nan 8.230 nan 0.000 0.452 72 G N 0.146 108.927 108.800 -0.032 0.000 2.155 72 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.257 72 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.257 72 G C 0.345 175.218 174.900 -0.046 0.000 0.983 72 G CA 0.183 45.257 45.100 -0.043 0.000 0.676 72 G HN 0.127 nan 8.290 nan 0.000 0.528 73 V N 0.915 120.814 119.914 -0.025 0.000 2.599 73 V HA 0.113 4.232 4.120 -0.002 0.000 0.300 73 V C 1.660 177.789 176.094 0.058 0.000 1.034 73 V CA 1.143 63.454 62.300 0.019 0.000 1.115 73 V CB 1.262 33.144 31.823 0.098 0.000 0.934 73 V HN 0.427 nan 8.190 nan 0.000 0.485 74 K N 3.282 123.728 120.400 0.077 0.000 2.356 74 K HA 0.381 4.700 4.320 -0.002 0.000 0.195 74 K C 0.445 177.104 176.600 0.098 0.000 1.037 74 K CA 0.735 57.071 56.287 0.082 0.000 1.014 74 K CB 0.610 33.166 32.500 0.093 0.000 0.815 74 K HN 0.722 nan 8.250 nan 0.000 0.507 75 A N 0.939 123.813 122.820 0.090 0.000 2.515 75 A HA 0.514 4.833 4.320 -0.002 0.000 0.298 75 A C -2.050 175.751 177.584 0.361 0.000 1.059 75 A CA -0.615 51.531 52.037 0.182 0.000 0.698 75 A CB 1.217 20.208 19.000 -0.016 0.000 1.289 75 A HN 0.167 nan 8.150 nan 0.000 0.404 76 Y N 1.629 122.136 120.300 0.345 0.000 2.326 76 Y HA 0.586 5.134 4.550 -0.004 0.000 0.329 76 Y C -0.088 176.082 175.900 0.450 0.000 0.973 76 Y CA -0.950 57.373 58.100 0.371 0.000 1.162 76 Y CB 1.280 39.896 38.460 0.260 0.000 1.147 76 Y HN 0.776 nan 8.280 nan 0.000 0.456 77 R N 7.307 127.890 120.500 0.139 0.000 2.229 77 R HA 0.548 4.887 4.340 -0.002 0.000 0.328 77 R C -1.681 174.357 176.300 -0.438 0.000 1.009 77 R CA -0.272 55.675 56.100 -0.255 0.000 0.864 77 R CB 0.283 30.232 30.300 -0.585 0.000 1.085 77 R HN 0.588 nan 8.270 nan 0.000 0.453 78 F N 0.830 120.427 119.950 -0.587 0.000 2.643 78 F HA 0.617 5.142 4.527 -0.004 0.000 0.314 78 F C -1.100 174.569 175.800 -0.218 0.000 1.096 78 F CA -1.109 56.590 58.000 -0.501 0.000 0.953 78 F CB 1.376 39.950 39.000 -0.710 0.000 1.345 78 F HN 0.424 nan 8.300 nan 0.000 0.468 79 S N 1.348 117.043 115.700 -0.008 0.000 2.621 79 S HA 0.802 5.271 4.470 -0.002 0.000 0.302 79 S C -0.965 173.675 174.600 0.066 0.000 1.093 79 S CA -0.759 57.423 58.200 -0.031 0.000 1.017 79 S CB 1.583 64.846 63.200 0.105 0.000 1.077 79 S HN 0.739 nan 8.310 nan 0.000 0.517 80 I N 2.029 122.567 120.570 -0.052 0.000 2.359 80 I HA 0.288 4.457 4.170 -0.002 0.000 0.294 80 I C 0.395 176.660 176.117 0.246 0.000 0.987 80 I CA -0.508 60.658 61.300 -0.223 0.000 1.225 80 I CB 1.924 39.718 38.000 -0.343 0.000 1.366 80 I HN 0.760 nan 8.210 nan 0.000 0.466 81 S N 6.592 122.543 115.700 0.418 0.000 2.429 81 S HA -0.026 4.443 4.470 -0.002 0.000 0.292 81 S C 0.930 175.831 174.600 0.502 0.000 1.183 81 S CA -0.321 58.179 58.200 0.500 0.000 1.088 81 S CB 0.058 63.571 63.200 0.521 0.000 1.018 81 S HN 0.686 nan 8.310 nan 0.000 0.511 82 W N 7.524 128.943 121.300 0.198 0.000 2.302 82 W HA -0.096 4.562 4.660 -0.003 0.000 0.320 82 W C -1.310 175.172 176.519 -0.062 0.000 1.241 82 W CA 1.572 58.782 57.345 -0.225 0.000 1.264 82 W CB -1.773 27.419 29.460 -0.446 0.000 1.154 82 W HN 0.621 nan 8.180 nan 0.000 0.483 83 P HA -0.122 nan 4.420 nan 0.000 0.230 83 P C 1.392 178.802 177.300 0.185 0.000 1.158 83 P CA 1.527 64.711 63.100 0.141 0.000 0.769 83 P CB -0.317 31.426 31.700 0.071 0.000 0.807 84 R N -0.715 119.951 120.500 0.276 0.000 2.115 84 R HA 0.015 4.354 4.340 -0.002 0.000 0.226 84 R C 2.049 178.536 176.300 0.311 0.000 1.100 84 R CA 0.865 57.133 56.100 0.281 0.000 0.980 84 R CB -0.334 30.203 30.300 0.396 0.000 0.875 84 R HN 0.217 nan 8.270 nan 0.000 0.445 85 I N 0.207 120.999 120.570 0.369 0.000 2.429 85 I HA -0.011 4.158 4.170 -0.002 0.000 0.247 85 I C 0.644 176.922 176.117 0.269 0.000 1.099 85 I CA 0.904 62.420 61.300 0.359 0.000 1.422 85 I CB -0.290 37.986 38.000 0.460 0.000 1.112 85 I HN 0.002 nan 8.210 nan 0.000 0.430 86 L N 1.381 122.771 121.223 0.278 0.000 2.417 86 L HA 0.319 4.658 4.340 -0.002 0.000 0.259 86 L C -1.830 175.107 176.870 0.112 0.000 1.023 86 L CA -1.015 53.947 54.840 0.203 0.000 0.901 86 L CB 1.567 43.793 42.059 0.279 0.000 1.227 86 L HN -0.150 nan 8.230 nan 0.000 0.454 87 P HA -0.141 nan 4.420 nan 0.000 0.219 87 P C 0.551 177.825 177.300 -0.044 0.000 1.146 87 P CA 1.101 64.213 63.100 0.020 0.000 0.808 87 P CB 0.384 32.097 31.700 0.022 0.000 0.779 88 E N -2.252 117.909 120.200 -0.064 0.000 2.476 88 E HA 0.281 4.630 4.350 -0.002 0.000 0.196 88 E C 1.488 177.947 176.600 -0.235 0.000 1.029 88 E CA 0.515 56.834 56.400 -0.135 0.000 0.896 88 E CB -0.401 29.234 29.700 -0.108 0.000 1.012 88 E HN 0.116 nan 8.360 nan 0.000 0.475 89 G N 0.607 109.274 108.800 -0.221 0.000 2.579 89 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.222 89 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.222 89 G C 0.718 175.637 174.900 0.031 0.000 1.201 89 G CA 0.564 45.461 45.100 -0.338 0.000 0.710 89 G HN 0.504 nan 8.290 nan 0.000 0.516 90 T N -2.812 111.699 114.554 -0.070 0.000 2.901 90 T HA 0.829 5.178 4.350 -0.002 0.000 0.293 90 T C 1.233 175.940 174.700 0.011 0.000 1.084 90 T CA 0.876 62.996 62.100 0.033 0.000 1.008 90 T CB 1.935 70.787 68.868 -0.026 0.000 1.170 90 T HN 2.334 nan 8.240 nan 0.000 0.509 91 G N 1.746 110.572 108.800 0.043 0.000 2.972 91 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.265 91 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.265 91 G C 0.012 174.934 174.900 0.037 0.000 1.506 91 G CA 0.013 45.129 45.100 0.026 0.000 1.016 91 G HN 1.009 nan 8.290 nan 0.000 0.563 92 R N 0.606 121.122 120.500 0.027 0.000 2.522 92 R HA 0.423 4.762 4.340 -0.002 0.000 0.284 92 R C -0.195 176.141 176.300 0.061 0.000 1.032 92 R CA 0.067 56.188 56.100 0.035 0.000 1.049 92 R CB 0.329 30.644 30.300 0.024 0.000 0.956 92 R HN 0.408 nan 8.270 nan 0.000 0.422 93 V N 5.078 125.029 119.914 0.062 0.000 2.394 93 V HA 0.100 4.219 4.120 -0.002 0.000 0.282 93 V C -0.056 176.089 176.094 0.084 0.000 1.031 93 V CA -0.750 61.600 62.300 0.083 0.000 0.881 93 V CB 1.317 33.178 31.823 0.063 0.000 0.982 93 V HN 0.738 nan 8.190 nan 0.000 0.451 94 N N 3.611 122.379 118.700 0.113 0.000 2.437 94 N HA 0.133 4.872 4.740 -0.002 0.000 0.243 94 N C 0.816 176.407 175.510 0.135 0.000 1.041 94 N CA -0.164 52.955 53.050 0.115 0.000 0.940 94 N CB 1.459 40.021 38.487 0.124 0.000 1.133 94 N HN 0.616 nan 8.380 nan 0.000 0.506 95 Q N 3.415 123.279 119.800 0.106 0.000 2.226 95 Q HA -0.050 4.289 4.340 -0.002 0.000 0.204 95 Q C 0.896 176.978 176.000 0.136 0.000 0.975 95 Q CA 1.746 57.614 55.803 0.109 0.000 0.866 95 Q CB 0.151 28.935 28.738 0.077 0.000 0.915 95 Q HN 0.602 nan 8.270 nan 0.000 0.440 96 K N -1.401 119.078 120.400 0.132 0.000 2.217 96 K HA -0.003 4.316 4.320 -0.002 0.000 0.202 96 K C 1.861 178.583 176.600 0.203 0.000 1.051 96 K CA 0.872 57.245 56.287 0.143 0.000 0.952 96 K CB -0.197 32.374 32.500 0.120 0.000 0.736 96 K HN 0.355 nan 8.250 nan 0.000 0.453 97 G N 1.453 110.398 108.800 0.242 0.000 2.404 97 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.215 97 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.215 97 G C 1.475 176.661 174.900 0.476 0.000 1.174 97 G CA 0.385 45.699 45.100 0.357 0.000 0.780 97 G HN 0.069 nan 8.290 nan 0.000 0.537 98 L N 0.573 122.045 121.223 0.414 0.000 2.042 98 L HA -0.095 4.244 4.340 -0.002 0.000 0.210 98 L C 2.583 179.701 176.870 0.414 0.000 1.076 98 L CA 1.295 56.433 54.840 0.497 0.000 0.749 98 L CB -0.438 41.783 42.059 0.270 0.000 0.893 98 L HN 0.093 nan 8.230 nan 0.000 0.432 99 D N -0.197 120.347 120.400 0.240 0.000 2.104 99 D HA -0.242 4.397 4.640 -0.002 0.000 0.194 99 D C 1.895 178.197 176.300 0.003 0.000 0.994 99 D CA 1.286 55.359 54.000 0.121 0.000 0.830 99 D CB -0.333 40.519 40.800 0.086 0.000 0.959 99 D HN 0.200 nan 8.370 nan 0.000 0.452 100 F N 0.748 120.595 119.950 -0.171 0.000 2.065 100 F HA -0.303 4.222 4.527 -0.002 0.000 0.298 100 F C 2.047 177.495 175.800 -0.587 0.000 1.112 100 F CA 1.541 59.243 58.000 -0.497 0.000 1.212 100 F CB -0.628 38.049 39.000 -0.539 0.000 0.975 100 F HN -0.019 nan 8.300 nan 0.000 0.476 101 Y N 0.015 120.164 120.300 -0.252 0.000 2.337 101 Y HA -0.088 4.459 4.550 -0.004 0.000 0.293 101 Y C 2.434 178.065 175.900 -0.448 0.000 1.123 101 Y CA 1.031 58.866 58.100 -0.442 0.000 1.201 101 Y CB -1.135 37.184 38.460 -0.236 0.000 1.011 101 Y HN 0.082 nan 8.280 nan 0.000 0.545 102 N N 0.563 119.236 118.700 -0.046 0.000 2.069 102 N HA -0.174 4.565 4.740 -0.002 0.000 0.191 102 N C 1.874 177.286 175.510 -0.164 0.000 1.031 102 N CA 1.360 54.419 53.050 0.015 0.000 0.852 102 N CB -0.300 38.296 38.487 0.182 0.000 1.018 102 N HN 0.360 nan 8.380 nan 0.000 0.423 103 R N 0.447 120.745 120.500 -0.337 0.000 2.091 103 R HA -0.039 4.300 4.340 -0.002 0.000 0.238 103 R C 2.359 178.321 176.300 -0.562 0.000 1.136 103 R CA 0.932 56.745 56.100 -0.478 0.000 0.959 103 R CB -0.388 29.451 30.300 -0.768 0.000 0.856 103 R HN 0.273 nan 8.270 nan 0.000 0.437 104 I N 0.595 120.702 120.570 -0.771 0.000 2.142 104 I HA -0.313 3.856 4.170 -0.002 0.000 0.240 104 I C 2.310 178.268 176.117 -0.267 0.000 1.078 104 I CA 1.456 62.428 61.300 -0.547 0.000 1.343 104 I CB -0.253 37.298 38.000 -0.749 0.000 1.046 104 I HN 0.110 nan 8.210 nan 0.000 0.405 105 I N 0.591 121.023 120.570 -0.229 0.000 2.127 105 I HA -0.344 3.825 4.170 -0.002 0.000 0.241 105 I C 2.120 178.225 176.117 -0.020 0.000 1.075 105 I CA 1.559 62.814 61.300 -0.075 0.000 1.334 105 I CB -0.490 37.466 38.000 -0.072 0.000 1.040 105 I HN 0.244 nan 8.210 nan 0.000 0.405 106 D N 0.203 120.587 120.400 -0.028 0.000 2.149 106 D HA -0.149 4.490 4.640 -0.002 0.000 0.198 106 D C 2.240 178.558 176.300 0.030 0.000 0.990 106 D CA 1.619 55.628 54.000 0.014 0.000 0.839 106 D CB -0.378 40.431 40.800 0.015 0.000 0.948 106 D HN 0.304 nan 8.370 nan 0.000 0.460 107 T N 1.044 115.616 114.554 0.030 0.000 2.737 107 T HA -0.046 4.303 4.350 -0.002 0.000 0.265 107 T C 2.265 176.999 174.700 0.057 0.000 1.038 107 T CA 0.473 62.618 62.100 0.074 0.000 1.144 107 T CB -0.265 68.708 68.868 0.175 0.000 0.866 107 T HN 0.100 nan 8.240 nan 0.000 0.434 108 L N 0.384 121.637 121.223 0.050 0.000 1.989 108 L HA -0.129 4.210 4.340 -0.002 0.000 0.211 108 L C 2.448 179.361 176.870 0.071 0.000 1.071 108 L CA 0.946 55.829 54.840 0.072 0.000 0.749 108 L CB -0.683 41.445 42.059 0.114 0.000 0.890 108 L HN 0.200 nan 8.230 nan 0.000 0.431 109 L N -0.126 121.136 121.223 0.065 0.000 2.012 109 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 109 L C 2.532 179.433 176.870 0.051 0.000 1.073 109 L CA 1.702 56.578 54.840 0.061 0.000 0.748 109 L CB -1.015 41.078 42.059 0.057 0.000 0.891 109 L HN 0.267 nan 8.230 nan 0.000 0.431 110 E N -0.539 119.688 120.200 0.046 0.000 2.130 110 E HA -0.245 4.104 4.350 -0.002 0.000 0.196 110 E C 1.687 178.308 176.600 0.035 0.000 0.998 110 E CA 1.329 57.753 56.400 0.039 0.000 0.806 110 E CB -0.080 29.642 29.700 0.037 0.000 0.738 110 E HN 0.443 nan 8.360 nan 0.000 0.459 111 K N -0.695 119.727 120.400 0.038 0.000 2.417 111 K HA 0.112 4.431 4.320 -0.002 0.000 0.196 111 K C 0.681 177.304 176.600 0.039 0.000 1.023 111 K CA 0.409 56.715 56.287 0.031 0.000 1.122 111 K CB 0.841 33.356 32.500 0.024 0.000 0.850 111 K HN 0.206 nan 8.250 nan 0.000 0.521 112 G N 2.202 111.031 108.800 0.049 0.000 2.221 112 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.265 112 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.265 112 G C -0.044 174.899 174.900 0.072 0.000 1.041 112 G CA 0.016 45.149 45.100 0.056 0.000 0.807 112 G HN 0.274 nan 8.290 nan 0.000 0.502 113 I N 0.676 121.299 120.570 0.088 0.000 2.377 113 I HA 0.341 4.510 4.170 -0.002 0.000 0.293 113 I C 0.534 176.745 176.117 0.158 0.000 0.987 113 I CA -0.686 60.688 61.300 0.123 0.000 1.185 113 I CB 1.870 39.948 38.000 0.129 0.000 1.341 113 I HN -0.013 nan 8.210 nan 0.000 0.455 114 T N 7.590 122.260 114.554 0.192 0.000 2.729 114 T HA 0.258 4.607 4.350 -0.002 0.000 0.296 114 T C -2.424 172.457 174.700 0.301 0.000 0.928 114 T CA -1.106 61.122 62.100 0.214 0.000 1.045 114 T CB 0.519 69.535 68.868 0.248 0.000 0.902 114 T HN 0.294 nan 8.240 nan 0.000 0.500 115 P HA 0.316 nan 4.420 nan 0.000 0.281 115 P C -0.927 176.390 177.300 0.027 0.000 1.252 115 P CA -0.361 62.868 63.100 0.214 0.000 0.778 115 P CB 0.233 32.017 31.700 0.140 0.000 0.895 116 F N 2.420 122.252 119.950 -0.197 0.000 2.375 116 F HA 0.265 4.791 4.527 -0.002 0.000 0.361 116 F C 0.157 175.548 175.800 -0.682 0.000 1.117 116 F CA -0.845 56.907 58.000 -0.414 0.000 1.037 116 F CB 1.403 40.152 39.000 -0.418 0.000 1.192 116 F HN -0.019 nan 8.300 nan 0.000 0.452 117 V N 3.378 122.848 119.914 -0.741 0.000 2.370 117 V HA 0.241 4.360 4.120 -0.002 0.000 0.279 117 V C 0.044 175.881 176.094 -0.427 0.000 1.029 117 V CA -0.575 61.179 62.300 -0.909 0.000 0.870 117 V CB 1.454 32.563 31.823 -1.190 0.000 0.984 117 V HN 0.658 nan 8.190 nan 0.000 0.451 118 T N 6.829 121.185 114.554 -0.331 0.000 2.723 118 T HA 0.377 4.726 4.350 -0.002 0.000 0.297 118 T C 1.405 176.130 174.700 0.042 0.000 0.925 118 T CA -0.109 61.950 62.100 -0.068 0.000 1.030 118 T CB 0.729 69.600 68.868 0.005 0.000 0.905 118 T HN 0.423 nan 8.240 nan 0.000 0.502 119 I N 1.701 122.374 120.570 0.171 0.000 2.252 119 I HA -0.052 4.117 4.170 -0.002 0.000 0.245 119 I C 0.434 176.868 176.117 0.528 0.000 1.102 119 I CA 1.157 62.590 61.300 0.222 0.000 1.385 119 I CB 0.086 38.150 38.000 0.107 0.000 1.064 119 I HN 0.544 nan 8.210 nan 0.000 0.414 120 Y N 0.222 120.786 120.300 0.439 0.000 2.363 120 Y HA 0.336 4.886 4.550 0.001 0.000 0.325 120 Y C -0.295 175.846 175.900 0.402 0.000 0.984 120 Y CA -0.965 57.467 58.100 0.554 0.000 1.248 120 Y CB 0.523 39.382 38.460 0.666 0.000 1.116 120 Y HN 0.026 nan 8.280 nan 0.000 0.470 121 H N 6.046 125.040 119.070 -0.126 0.000 2.500 121 H HA 0.210 4.763 4.556 -0.005 0.000 0.243 121 H C -0.744 174.396 175.328 -0.313 0.000 1.318 121 H CA -0.072 55.802 56.048 -0.290 0.000 1.077 121 H CB 0.048 29.695 29.762 -0.191 0.000 1.748 121 H HN 0.857 nan 8.280 nan 0.000 0.556 122 W N -0.347 120.399 121.300 -0.924 0.000 0.880 122 W HA -0.216 4.432 4.660 -0.020 0.000 0.231 122 W C -0.122 176.397 176.519 -0.000 0.000 0.964 122 W CA 0.623 57.648 57.345 -0.533 0.000 0.361 122 W CB -1.919 27.305 29.460 -0.395 0.000 1.967 122 W HN 0.557 nan 8.180 nan 0.000 1.083 123 D N 1.760 122.332 120.400 0.288 0.000 2.845 123 D HA 0.365 5.004 4.640 -0.002 0.000 0.235 123 D C 0.415 177.004 176.300 0.483 0.000 1.158 123 D CA -0.194 54.071 54.000 0.442 0.000 0.990 123 D CB -0.593 40.461 40.800 0.423 0.000 1.094 123 D HN 0.117 nan 8.370 nan 0.000 0.486 124 L N 1.001 122.582 121.223 0.595 0.000 2.525 124 L HA 0.179 4.518 4.340 -0.002 0.000 0.278 124 L C -2.298 174.582 176.870 0.015 0.000 1.218 124 L CA -1.069 53.995 54.840 0.374 0.000 0.878 124 L CB 0.170 42.405 42.059 0.293 0.000 1.127 124 L HN 0.004 nan 8.230 nan 0.000 0.492 125 P HA -0.069 nan 4.420 nan 0.000 0.264 125 P C 0.135 177.328 177.300 -0.179 0.000 1.193 125 P CA 0.232 63.153 63.100 -0.298 0.000 0.763 125 P CB 0.231 31.560 31.700 -0.618 0.000 0.810 126 F N 5.049 124.901 119.950 -0.163 0.000 2.120 126 F HA -0.274 4.253 4.527 -0.001 0.000 0.300 126 F C 2.127 177.818 175.800 -0.182 0.000 1.095 126 F CA 2.121 60.044 58.000 -0.127 0.000 1.249 126 F CB -0.829 38.134 39.000 -0.061 0.000 0.995 126 F HN 0.370 nan 8.300 nan 0.000 0.480 127 A N 0.298 122.978 122.820 -0.232 0.000 1.948 127 A HA -0.186 4.133 4.320 -0.002 0.000 0.220 127 A C 2.312 179.600 177.584 -0.494 0.000 1.177 127 A CA 1.990 53.819 52.037 -0.347 0.000 0.636 127 A CB -1.116 17.727 19.000 -0.263 0.000 0.815 127 A HN 0.510 nan 8.150 nan 0.000 0.449 128 L N -1.580 119.305 121.223 -0.563 0.000 2.270 128 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 128 L C 2.705 179.307 176.870 -0.447 0.000 1.104 128 L CA 1.171 55.599 54.840 -0.686 0.000 0.804 128 L CB -0.385 41.178 42.059 -0.828 0.000 0.937 128 L HN 0.416 nan 8.230 nan 0.000 0.450 129 Q N 0.972 120.527 119.800 -0.409 0.000 2.124 129 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 129 Q C 2.139 177.932 176.000 -0.346 0.000 0.977 129 Q CA 1.617 57.234 55.803 -0.309 0.000 0.850 129 Q CB -0.330 28.243 28.738 -0.275 0.000 0.901 129 Q HN 0.462 nan 8.270 nan 0.000 0.429 130 L N 0.046 120.957 121.223 -0.520 0.000 2.187 130 L HA -0.160 4.179 4.340 -0.002 0.000 0.213 130 L C 1.515 178.249 176.870 -0.226 0.000 1.100 130 L CA 1.088 55.687 54.840 -0.402 0.000 0.765 130 L CB -0.377 41.415 42.059 -0.446 0.000 0.904 130 L HN 0.083 nan 8.230 nan 0.000 0.437 131 K N 0.109 120.382 120.400 -0.211 0.000 2.446 131 K HA 0.234 4.553 4.320 -0.002 0.000 0.203 131 K C 1.164 177.809 176.600 0.075 0.000 1.027 131 K CA 0.718 56.967 56.287 -0.063 0.000 1.166 131 K CB 0.735 33.175 32.500 -0.100 0.000 0.869 131 K HN 0.350 nan 8.250 nan 0.000 0.504 132 G N 0.633 109.434 108.800 0.002 0.000 2.194 132 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.236 132 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.236 132 G C 0.721 175.652 174.900 0.051 0.000 0.987 132 G CA 0.324 45.446 45.100 0.037 0.000 0.635 132 G HN 0.617 nan 8.290 nan 0.000 0.520 133 G N -0.310 108.520 108.800 0.050 0.000 2.634 133 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.309 133 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.309 133 G C 0.938 175.745 174.900 -0.154 0.000 1.265 133 G CA 1.198 46.252 45.100 -0.076 0.000 0.998 133 G HN 1.108 nan 8.290 nan 0.000 0.551 134 W N 1.240 122.563 121.300 0.038 0.000 2.611 134 W HA 0.306 4.963 4.660 -0.005 0.000 0.251 134 W C 2.908 179.338 176.519 -0.149 0.000 1.265 134 W CA 1.226 58.511 57.345 -0.099 0.000 1.295 134 W CB -0.258 29.084 29.460 -0.196 0.000 1.129 134 W HN 0.724 nan 8.180 nan 0.000 0.630 135 A N -0.064 122.783 122.820 0.045 0.000 2.066 135 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 135 A C 1.115 178.700 177.584 0.002 0.000 1.157 135 A CA 0.700 52.744 52.037 0.012 0.000 0.670 135 A CB -0.455 18.564 19.000 0.032 0.000 0.804 135 A HN 0.106 nan 8.150 nan 0.000 0.453 136 N N 0.123 118.798 118.700 -0.042 0.000 2.419 136 N HA 0.177 4.916 4.740 -0.002 0.000 0.264 136 N C 0.792 176.162 175.510 -0.233 0.000 1.031 136 N CA -0.274 52.707 53.050 -0.115 0.000 0.951 136 N CB 0.646 39.079 38.487 -0.091 0.000 1.101 136 N HN 0.266 nan 8.380 nan 0.000 0.488 137 R N 2.181 122.591 120.500 -0.150 0.000 2.139 137 R HA -0.137 4.202 4.340 -0.002 0.000 0.243 137 R C 0.884 177.001 176.300 -0.305 0.000 1.145 137 R CA 1.404 57.418 56.100 -0.143 0.000 0.976 137 R CB 0.130 30.397 30.300 -0.056 0.000 0.866 137 R HN 0.702 nan 8.270 nan 0.000 0.449 138 E N 0.506 120.416 120.200 -0.483 0.000 2.333 138 E HA -0.196 4.153 4.350 -0.002 0.000 0.198 138 E C 1.853 177.604 176.600 -1.415 0.000 1.007 138 E CA 0.634 56.576 56.400 -0.763 0.000 0.845 138 E CB -0.206 29.102 29.700 -0.653 0.000 0.766 138 E HN 0.402 nan 8.360 nan 0.000 0.507 139 I N 1.005 120.753 120.570 -1.370 0.000 2.454 139 I HA -0.267 3.902 4.170 -0.002 0.000 0.254 139 I C 2.270 178.224 176.117 -0.272 0.000 1.156 139 I CA 0.702 61.430 61.300 -0.954 0.000 1.433 139 I CB 0.001 37.639 38.000 -0.604 0.000 1.082 139 I HN 0.036 nan 8.210 nan 0.000 0.432 140 A N 0.359 123.059 122.820 -0.200 0.000 1.908 140 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 140 A C 1.973 179.579 177.584 0.036 0.000 1.181 140 A CA 2.170 54.211 52.037 0.007 0.000 0.627 140 A CB -0.667 18.322 19.000 -0.018 0.000 0.818 140 A HN 0.467 nan 8.150 nan 0.000 0.445 141 D N -0.911 119.430 120.400 -0.098 0.000 2.097 141 D HA -0.159 4.480 4.640 -0.002 0.000 0.197 141 D C 1.863 178.277 176.300 0.189 0.000 0.984 141 D CA 1.180 55.183 54.000 0.005 0.000 0.826 141 D CB -0.391 40.386 40.800 -0.039 0.000 0.973 141 D HN 0.689 nan 8.370 nan 0.000 0.460 142 W N 0.772 122.167 121.300 0.158 0.000 2.358 142 W HA -0.105 4.553 4.660 -0.003 0.000 0.303 142 W C 2.291 179.019 176.519 0.347 0.000 1.208 142 W CA -0.119 57.375 57.345 0.249 0.000 1.274 142 W CB -1.633 27.978 29.460 0.252 0.000 1.138 142 W HN -0.044 nan 8.180 nan 0.000 0.515 143 F N 1.316 121.494 119.950 0.380 0.000 2.146 143 F HA -0.065 4.461 4.527 -0.002 0.000 0.298 143 F C 2.396 178.188 175.800 -0.013 0.000 1.096 143 F CA 2.073 60.149 58.000 0.126 0.000 1.275 143 F CB -0.801 38.300 39.000 0.169 0.000 1.008 143 F HN -0.153 nan 8.300 nan 0.000 0.480 144 A N -0.102 122.739 122.820 0.035 0.000 1.908 144 A HA -0.273 4.046 4.320 -0.002 0.000 0.218 144 A C 2.255 179.741 177.584 -0.162 0.000 1.181 144 A CA 1.935 53.913 52.037 -0.099 0.000 0.627 144 A CB -1.043 17.966 19.000 0.014 0.000 0.818 144 A HN 0.586 nan 8.150 nan 0.000 0.445 145 E N -1.639 118.542 120.200 -0.031 0.000 2.047 145 E HA -0.243 4.106 4.350 -0.002 0.000 0.191 145 E C 1.918 178.461 176.600 -0.095 0.000 0.987 145 E CA 1.451 57.843 56.400 -0.013 0.000 0.799 145 E CB -0.407 29.362 29.700 0.115 0.000 0.752 145 E HN 0.657 nan 8.360 nan 0.000 0.449 146 Y N 1.687 121.809 120.300 -0.297 0.000 2.097 146 Y HA -0.206 4.343 4.550 -0.002 0.000 0.282 146 Y C 2.451 177.926 175.900 -0.709 0.000 1.152 146 Y CA 1.970 59.751 58.100 -0.532 0.000 1.136 146 Y CB -0.822 36.992 38.460 -1.076 0.000 0.975 146 Y HN 0.007 nan 8.280 nan 0.000 0.498 147 S N 0.499 115.483 115.700 -1.192 0.000 2.365 147 S HA -0.275 4.194 4.470 -0.002 0.000 0.225 147 S C 2.120 175.851 174.600 -1.449 0.000 1.039 147 S CA 1.658 58.930 58.200 -1.545 0.000 1.033 147 S CB -0.476 61.922 63.200 -1.336 0.000 0.887 147 S HN 0.478 nan 8.310 nan 0.000 0.447 148 R N 0.567 120.624 120.500 -0.738 0.000 2.091 148 R HA -0.107 4.232 4.340 -0.002 0.000 0.238 148 R C 2.144 178.229 176.300 -0.357 0.000 1.136 148 R CA 1.478 57.351 56.100 -0.379 0.000 0.959 148 R CB -0.494 29.702 30.300 -0.173 0.000 0.856 148 R HN 0.262 nan 8.270 nan 0.000 0.437 149 V N 1.283 120.989 119.914 -0.348 0.000 2.287 149 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 149 V C 2.326 178.213 176.094 -0.345 0.000 1.053 149 V CA 1.831 63.978 62.300 -0.254 0.000 1.027 149 V CB -0.396 31.351 31.823 -0.127 0.000 0.646 149 V HN 0.357 nan 8.190 nan 0.000 0.447 150 L N -1.353 119.575 121.223 -0.491 0.000 2.046 150 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 150 L C 2.521 179.288 176.870 -0.171 0.000 1.077 150 L CA 1.587 56.229 54.840 -0.330 0.000 0.747 150 L CB -0.748 41.104 42.059 -0.345 0.000 0.896 150 L HN 0.259 nan 8.230 nan 0.000 0.432 151 F N 0.392 120.120 119.950 -0.370 0.000 2.134 151 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 151 F C 2.734 178.428 175.800 -0.176 0.000 1.097 151 F CA 0.808 58.589 58.000 -0.364 0.000 1.264 151 F CB -0.884 37.863 39.000 -0.422 0.000 1.001 151 F HN 0.077 nan 8.300 nan 0.000 0.479 152 E N 0.132 120.314 120.200 -0.029 0.000 2.072 152 E HA -0.154 4.195 4.350 -0.002 0.000 0.191 152 E C 1.894 178.437 176.600 -0.095 0.000 0.985 152 E CA 0.879 57.243 56.400 -0.060 0.000 0.801 152 E CB -0.465 29.183 29.700 -0.087 0.000 0.750 152 E HN 0.512 nan 8.360 nan 0.000 0.452 153 N N -0.695 117.859 118.700 -0.243 0.000 2.333 153 N HA -0.003 4.736 4.740 -0.002 0.000 0.178 153 N C 1.288 176.655 175.510 -0.239 0.000 1.018 153 N CA 0.722 53.533 53.050 -0.399 0.000 0.882 153 N CB 0.166 38.160 38.487 -0.822 0.000 0.984 153 N HN 0.176 nan 8.380 nan 0.000 0.434 154 F N -1.047 119.043 119.950 0.234 0.000 2.784 154 F HA 0.310 4.837 4.527 -0.001 0.000 0.323 154 F C 2.212 178.239 175.800 0.378 0.000 1.085 154 F CA -0.530 57.647 58.000 0.295 0.000 1.196 154 F CB 0.255 39.474 39.000 0.365 0.000 1.053 154 F HN -0.096 nan 8.300 nan 0.000 0.578 155 G N 0.930 110.055 108.800 0.540 0.000 2.559 155 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.216 155 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.216 155 G C 1.305 176.370 174.900 0.275 0.000 1.126 155 G CA 1.177 46.567 45.100 0.484 0.000 0.778 155 G HN 0.423 nan 8.290 nan 0.000 0.543 156 D N 0.386 120.912 120.400 0.210 0.000 2.224 156 D HA -0.056 4.583 4.640 -0.002 0.000 0.205 156 D C 2.192 178.579 176.300 0.145 0.000 0.965 156 D CA 0.611 54.693 54.000 0.136 0.000 0.852 156 D CB -0.154 40.709 40.800 0.105 0.000 0.947 156 D HN 0.363 nan 8.370 nan 0.000 0.494 157 R N -0.156 120.459 120.500 0.192 0.000 2.194 157 R HA 0.241 4.580 4.340 -0.002 0.000 0.194 157 R C 0.335 176.705 176.300 0.117 0.000 0.985 157 R CA -0.059 56.127 56.100 0.144 0.000 1.104 157 R CB 0.836 31.222 30.300 0.143 0.000 1.092 157 R HN -0.059 nan 8.270 nan 0.000 0.555 158 V N 2.968 122.971 119.914 0.148 0.000 2.488 158 V HA 0.105 4.224 4.120 -0.002 0.000 0.277 158 V C 0.603 176.771 176.094 0.123 0.000 1.046 158 V CA 0.289 62.563 62.300 -0.042 0.000 0.986 158 V CB 1.490 33.074 31.823 -0.398 0.000 0.989 158 V HN 0.197 nan 8.190 nan 0.000 0.475 159 K N 2.605 122.987 120.400 -0.029 0.000 2.402 159 K HA 0.301 4.620 4.320 -0.002 0.000 0.204 159 K C -0.089 176.537 176.600 0.043 0.000 1.056 159 K CA 0.012 56.377 56.287 0.131 0.000 1.069 159 K CB 0.567 33.108 32.500 0.068 0.000 0.888 159 K HN 0.539 nan 8.250 nan 0.000 0.546 160 N N 0.286 118.761 118.700 -0.375 0.000 2.448 160 N HA 0.224 4.963 4.740 -0.002 0.000 0.279 160 N C -1.327 173.793 175.510 -0.651 0.000 1.025 160 N CA -0.302 52.371 53.050 -0.628 0.000 0.898 160 N CB 1.177 38.678 38.487 -1.643 0.000 1.303 160 N HN -0.089 nan 8.380 nan 0.000 0.495 161 W N 2.004 123.166 121.300 -0.229 0.000 2.844 161 W HA 0.620 5.279 4.660 -0.002 0.000 0.340 161 W C -0.225 176.238 176.519 -0.094 0.000 1.093 161 W CA -0.525 56.706 57.345 -0.191 0.000 1.212 161 W CB 1.458 30.736 29.460 -0.302 0.000 1.422 161 W HN 0.191 nan 8.180 nan 0.000 0.515 162 I N 2.061 122.727 120.570 0.160 0.000 2.447 162 I HA 0.181 4.350 4.170 -0.002 0.000 0.287 162 I C 1.197 177.379 176.117 0.108 0.000 1.023 162 I CA -0.472 60.863 61.300 0.057 0.000 1.083 162 I CB 2.295 40.316 38.000 0.036 0.000 1.245 162 I HN 0.644 nan 8.210 nan 0.000 0.434 163 T N 4.446 119.063 114.554 0.105 0.000 2.668 163 T HA 0.101 4.450 4.350 -0.002 0.000 0.262 163 T C 0.581 175.460 174.700 0.299 0.000 1.045 163 T CA 0.856 63.133 62.100 0.295 0.000 1.152 163 T CB -0.050 69.057 68.868 0.399 0.000 0.864 163 T HN 0.343 nan 8.240 nan 0.000 0.419 164 L N 1.432 122.692 121.223 0.062 0.000 2.386 164 L HA 0.547 4.886 4.340 -0.002 0.000 0.271 164 L C -0.892 175.893 176.870 -0.143 0.000 0.993 164 L CA -1.080 53.758 54.840 -0.004 0.000 0.819 164 L CB 1.902 43.841 42.059 -0.201 0.000 1.294 164 L HN 0.117 nan 8.230 nan 0.000 0.414 165 N N 2.125 120.768 118.700 -0.096 0.000 2.414 165 N HA 0.149 4.888 4.740 -0.002 0.000 0.256 165 N C -0.581 174.888 175.510 -0.069 0.000 1.029 165 N CA -0.055 52.835 53.050 -0.266 0.000 0.948 165 N CB 0.495 38.524 38.487 -0.764 0.000 1.102 165 N HN 0.585 nan 8.380 nan 0.000 0.496 166 E N 1.834 121.962 120.200 -0.120 0.000 2.230 166 E HA -0.170 4.179 4.350 -0.002 0.000 0.206 166 E C -1.750 174.839 176.600 -0.019 0.000 1.309 166 E CA 0.065 56.487 56.400 0.037 0.000 0.697 166 E CB -0.562 29.271 29.700 0.223 0.000 1.146 166 E HN 0.672 nan 8.360 nan 0.000 0.363 167 P HA -0.204 nan 4.420 nan 0.000 0.220 167 P C 1.282 178.502 177.300 -0.132 0.000 1.148 167 P CA 1.096 63.959 63.100 -0.394 0.000 0.803 167 P CB -0.079 31.148 31.700 -0.787 0.000 0.782 168 W N 1.159 122.410 121.300 -0.081 0.000 2.335 168 W HA -0.209 4.446 4.660 -0.008 0.000 0.311 168 W C 2.038 178.425 176.519 -0.220 0.000 1.213 168 W CA 1.522 58.865 57.345 -0.003 0.000 1.274 168 W CB -0.887 28.571 29.460 -0.003 0.000 1.148 168 W HN -0.302 nan 8.180 nan 0.000 0.498 169 V N 0.204 120.170 119.914 0.086 0.000 2.295 169 V HA -0.340 3.779 4.120 -0.002 0.000 0.246 169 V C 2.148 177.905 176.094 -0.563 0.000 1.049 169 V CA 1.876 64.047 62.300 -0.216 0.000 1.024 169 V CB -1.457 30.349 31.823 -0.028 0.000 0.648 169 V HN 0.162 nan 8.190 nan 0.000 0.447 170 V N 0.411 119.979 119.914 -0.576 0.000 2.252 170 V HA -0.342 3.777 4.120 -0.002 0.000 0.249 170 V C 2.678 178.560 176.094 -0.354 0.000 1.056 170 V CA 2.487 64.444 62.300 -0.572 0.000 1.022 170 V CB -1.213 30.307 31.823 -0.504 0.000 0.641 170 V HN 0.582 nan 8.190 nan 0.000 0.445 171 A N -0.356 122.215 122.820 -0.415 0.000 1.840 171 A HA -0.075 4.244 4.320 -0.002 0.000 0.214 171 A C 2.104 179.390 177.584 -0.497 0.000 1.198 171 A CA 1.700 53.493 52.037 -0.406 0.000 0.608 171 A CB -0.396 18.328 19.000 -0.460 0.000 0.839 171 A HN 0.395 nan 8.150 nan 0.000 0.443 172 I N -0.238 119.791 120.570 -0.902 0.000 2.339 172 I HA -0.075 4.094 4.170 -0.002 0.000 0.245 172 I C 2.450 177.906 176.117 -1.102 0.000 1.096 172 I CA 0.965 61.563 61.300 -1.169 0.000 1.408 172 I CB -1.279 35.561 38.000 -1.934 0.000 1.092 172 I HN 0.109 nan 8.210 nan 0.000 0.423 173 V N 1.278 120.588 119.914 -1.006 0.000 2.548 173 V HA -0.078 4.041 4.120 -0.002 0.000 0.249 173 V C 2.574 178.375 176.094 -0.489 0.000 1.055 173 V CA 1.776 63.666 62.300 -0.684 0.000 1.065 173 V CB -1.292 30.150 31.823 -0.635 0.000 0.681 173 V HN 0.489 nan 8.190 nan 0.000 0.462 174 G N -0.930 107.581 108.800 -0.481 0.000 2.408 174 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.215 174 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.215 174 G C 1.187 175.733 174.900 -0.590 0.000 1.156 174 G CA 0.678 45.465 45.100 -0.522 0.000 0.793 174 G HN 0.664 nan 8.290 nan 0.000 0.535 175 H N -1.995 116.887 119.070 -0.312 0.000 3.046 175 H HA 0.360 4.918 4.556 0.002 0.000 0.262 175 H C 1.511 176.722 175.328 -0.195 0.000 1.044 175 H CA -0.254 55.664 56.048 -0.216 0.000 1.209 175 H CB 0.822 30.472 29.762 -0.187 0.000 1.507 175 H HN 0.253 nan 8.280 nan 0.000 0.507 176 L N -1.063 120.059 121.223 -0.168 0.000 2.519 176 L HA 0.184 4.523 4.340 -0.002 0.000 0.194 176 L C 1.292 178.202 176.870 0.067 0.000 1.072 176 L CA 1.226 55.999 54.840 -0.111 0.000 0.845 176 L CB -0.540 41.372 42.059 -0.246 0.000 1.138 176 L HN 0.222 nan 8.230 nan 0.000 0.487 177 Y N -0.110 120.109 120.300 -0.135 0.000 2.337 177 Y HA 0.188 4.734 4.550 -0.007 0.000 0.293 177 Y C 1.775 177.628 175.900 -0.079 0.000 1.123 177 Y CA 0.200 58.243 58.100 -0.095 0.000 1.201 177 Y CB -0.022 38.365 38.460 -0.122 0.000 1.011 177 Y HN 0.391 nan 8.280 nan 0.000 0.545 178 G N 0.174 108.986 108.800 0.021 0.000 2.143 178 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.248 178 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.248 178 G C 0.656 175.602 174.900 0.076 0.000 0.991 178 G CA 0.500 45.600 45.100 0.001 0.000 0.689 178 G HN 0.284 nan 8.290 nan 0.000 0.522 179 V N -0.503 119.440 119.914 0.048 0.000 3.052 179 V HA 0.185 4.304 4.120 -0.002 0.000 0.254 179 V C 1.269 177.517 176.094 0.257 0.000 1.100 179 V CA 1.463 63.860 62.300 0.162 0.000 1.112 179 V CB -0.178 31.690 31.823 0.075 0.000 0.738 179 V HN 0.650 nan 8.190 nan 0.000 0.469 180 H N -1.257 117.676 119.070 -0.228 0.000 2.710 180 H HA 0.670 5.216 4.556 -0.017 0.000 0.361 180 H C 0.285 174.710 175.328 -1.505 0.000 1.175 180 H CA -0.659 55.044 56.048 -0.576 0.000 1.206 180 H CB 1.538 31.131 29.762 -0.281 0.000 1.750 180 H HN 0.312 nan 8.280 nan 0.000 0.553 181 A N 2.201 123.744 122.820 -2.129 0.000 2.561 181 A HA 0.018 4.337 4.320 -0.002 0.000 0.234 181 A C -1.641 175.436 177.584 -0.844 0.000 1.055 181 A CA -0.788 50.229 52.037 -1.701 0.000 0.756 181 A CB -0.170 17.868 19.000 -1.604 0.000 0.986 181 A HN 0.602 nan 8.150 nan 0.000 0.505 182 P HA 0.131 nan 4.420 nan 0.000 0.255 182 P C 0.686 177.781 177.300 -0.342 0.000 1.301 182 P CA 0.910 63.738 63.100 -0.454 0.000 0.817 182 P CB -0.024 31.529 31.700 -0.246 0.000 1.259 183 G N 0.266 108.774 108.800 -0.487 0.000 2.248 183 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.263 183 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.263 183 G C -0.120 174.753 174.900 -0.046 0.000 1.082 183 G CA -0.168 44.878 45.100 -0.091 0.000 0.863 183 G HN 0.264 nan 8.290 nan 0.000 0.495 184 M N -0.854 118.655 119.600 -0.151 0.000 2.598 184 M HA 0.607 5.086 4.480 -0.002 0.000 0.317 184 M C 0.763 177.043 176.300 -0.032 0.000 1.201 184 M CA -0.631 54.632 55.300 -0.062 0.000 0.971 184 M CB 1.797 34.370 32.600 -0.046 0.000 1.657 184 M HN 0.088 nan 8.290 nan 0.000 0.470 185 R N 1.532 122.037 120.500 0.007 0.000 2.547 185 R HA 0.284 4.623 4.340 -0.002 0.000 0.280 185 R C -1.489 174.827 176.300 0.027 0.000 1.630 185 R CA -0.357 55.757 56.100 0.023 0.000 1.470 185 R CB 0.567 30.890 30.300 0.038 0.000 1.178 185 R HN 0.541 nan 8.270 nan 0.000 0.591 186 D N 2.674 123.087 120.400 0.023 0.000 2.616 186 D HA 0.093 4.732 4.640 -0.002 0.000 0.238 186 D C 0.404 176.708 176.300 0.007 0.000 1.354 186 D CA -0.469 53.553 54.000 0.037 0.000 0.970 186 D CB 1.569 42.402 40.800 0.056 0.000 1.369 186 D HN 0.321 nan 8.370 nan 0.000 0.585 187 I N 3.640 124.181 120.570 -0.050 0.000 2.394 187 I HA -0.239 3.930 4.170 -0.002 0.000 0.251 187 I C 1.076 177.059 176.117 -0.222 0.000 1.136 187 I CA 1.120 62.274 61.300 -0.243 0.000 1.425 187 I CB 0.144 37.788 38.000 -0.593 0.000 1.079 187 I HN 0.420 nan 8.210 nan 0.000 0.425 188 Y N -0.445 119.761 120.300 -0.156 0.000 2.263 188 Y HA -0.164 4.384 4.550 -0.003 0.000 0.292 188 Y C 2.414 178.320 175.900 0.009 0.000 1.130 188 Y CA 1.326 59.422 58.100 -0.007 0.000 1.179 188 Y CB -0.783 37.691 38.460 0.022 0.000 0.998 188 Y HN -0.047 nan 8.280 nan 0.000 0.532 189 V N -0.284 119.709 119.914 0.132 0.000 2.358 189 V HA -0.307 3.812 4.120 -0.002 0.000 0.246 189 V C 2.508 178.560 176.094 -0.069 0.000 1.047 189 V CA 1.640 63.967 62.300 0.045 0.000 1.035 189 V CB -1.344 30.516 31.823 0.062 0.000 0.658 189 V HN 0.446 nan 8.190 nan 0.000 0.452 190 A N -0.536 122.218 122.820 -0.110 0.000 1.908 190 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 190 A C 2.027 179.364 177.584 -0.411 0.000 1.181 190 A CA 1.905 53.760 52.037 -0.304 0.000 0.627 190 A CB -0.690 18.085 19.000 -0.376 0.000 0.818 190 A HN 0.501 nan 8.150 nan 0.000 0.445 191 F N -0.715 119.138 119.950 -0.162 0.000 2.367 191 F HA 0.038 4.566 4.527 0.001 0.000 0.298 191 F C 2.476 178.215 175.800 -0.102 0.000 1.094 191 F CA 1.049 58.956 58.000 -0.155 0.000 1.409 191 F CB -0.075 38.815 39.000 -0.183 0.000 1.064 191 F HN 0.067 nan 8.300 nan 0.000 0.528 192 R N 0.004 120.551 120.500 0.078 0.000 2.115 192 R HA -0.089 4.250 4.340 -0.002 0.000 0.230 192 R C 2.420 178.749 176.300 0.049 0.000 1.111 192 R CA 1.097 57.246 56.100 0.083 0.000 0.976 192 R CB -0.580 29.765 30.300 0.074 0.000 0.870 192 R HN 0.246 nan 8.270 nan 0.000 0.445 193 A N 0.544 123.307 122.820 -0.096 0.000 1.898 193 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 193 A C 2.293 179.817 177.584 -0.099 0.000 1.181 193 A CA 1.325 53.270 52.037 -0.154 0.000 0.620 193 A CB -0.606 18.087 19.000 -0.511 0.000 0.819 193 A HN 0.105 nan 8.150 nan 0.000 0.442 194 V N -0.302 119.542 119.914 -0.117 0.000 2.250 194 V HA -0.362 3.757 4.120 -0.002 0.000 0.250 194 V C 2.509 178.713 176.094 0.184 0.000 1.060 194 V CA 2.763 65.074 62.300 0.018 0.000 1.030 194 V CB -1.028 30.740 31.823 -0.092 0.000 0.643 194 V HN 0.837 nan 8.190 nan 0.000 0.445 195 H N 0.534 119.670 119.070 0.110 0.000 2.326 195 H HA -0.094 4.460 4.556 -0.002 0.000 0.301 195 H C 2.233 177.658 175.328 0.161 0.000 1.081 195 H CA 2.001 58.171 56.048 0.203 0.000 1.334 195 H CB -0.097 29.779 29.762 0.189 0.000 1.385 195 H HN 0.368 nan 8.280 nan 0.000 0.504 196 N N 0.127 118.917 118.700 0.151 0.000 2.244 196 N HA -0.106 4.633 4.740 -0.002 0.000 0.183 196 N C 2.082 177.665 175.510 0.123 0.000 1.016 196 N CA 0.853 53.971 53.050 0.113 0.000 0.866 196 N CB -0.223 38.361 38.487 0.161 0.000 0.980 196 N HN 0.363 nan 8.380 nan 0.000 0.430 197 L N 0.730 121.974 121.223 0.035 0.000 2.012 197 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 197 L C 2.286 179.134 176.870 -0.037 0.000 1.073 197 L CA 0.968 55.690 54.840 -0.198 0.000 0.748 197 L CB -0.476 41.367 42.059 -0.360 0.000 0.891 197 L HN 0.118 nan 8.230 nan 0.000 0.431 198 L N -0.769 120.506 121.223 0.087 0.000 2.012 198 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 198 L C 2.862 179.776 176.870 0.073 0.000 1.073 198 L CA 1.430 56.342 54.840 0.120 0.000 0.748 198 L CB -0.427 41.694 42.059 0.103 0.000 0.891 198 L HN 0.207 nan 8.230 nan 0.000 0.431 199 R N -0.468 120.017 120.500 -0.024 0.000 2.081 199 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 199 R C 2.403 178.738 176.300 0.058 0.000 1.131 199 R CA 1.279 57.366 56.100 -0.021 0.000 0.960 199 R CB -0.496 29.762 30.300 -0.069 0.000 0.856 199 R HN 0.367 nan 8.270 nan 0.000 0.436 200 A N 0.684 123.566 122.820 0.102 0.000 1.873 200 A HA -0.242 4.077 4.320 -0.002 0.000 0.215 200 A C 1.972 179.707 177.584 0.252 0.000 1.186 200 A CA 1.853 54.008 52.037 0.197 0.000 0.616 200 A CB -0.833 18.277 19.000 0.183 0.000 0.823 200 A HN 0.510 nan 8.150 nan 0.000 0.442 201 H N 0.227 119.318 119.070 0.035 0.000 2.321 201 H HA -0.097 4.459 4.556 -0.001 0.000 0.295 201 H C 2.013 177.400 175.328 0.099 0.000 1.102 201 H CA 2.539 58.634 56.048 0.079 0.000 1.266 201 H CB -0.338 29.405 29.762 -0.031 0.000 1.363 201 H HN 0.370 nan 8.280 nan 0.000 0.492 202 A N 0.978 123.721 122.820 -0.129 0.000 1.930 202 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 202 A C 2.429 179.947 177.584 -0.109 0.000 1.175 202 A CA 1.217 53.133 52.037 -0.202 0.000 0.627 202 A CB -0.335 18.640 19.000 -0.041 0.000 0.815 202 A HN 0.366 nan 8.150 nan 0.000 0.443 203 R N -0.271 120.226 120.500 -0.005 0.000 2.096 203 R HA -0.084 4.255 4.340 -0.002 0.000 0.235 203 R C 2.412 178.727 176.300 0.025 0.000 1.127 203 R CA 1.396 57.509 56.100 0.023 0.000 0.968 203 R CB -0.981 29.361 30.300 0.070 0.000 0.861 203 R HN 0.531 nan 8.270 nan 0.000 0.440 204 A N 0.580 123.437 122.820 0.062 0.000 1.902 204 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 204 A C 2.468 180.085 177.584 0.055 0.000 1.181 204 A CA 1.486 53.551 52.037 0.046 0.000 0.623 204 A CB -0.581 18.463 19.000 0.074 0.000 0.818 204 A HN 0.098 nan 8.150 nan 0.000 0.443 205 V N 0.321 120.169 119.914 -0.111 0.000 2.287 205 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 205 V C 2.524 178.594 176.094 -0.039 0.000 1.053 205 V CA 2.483 64.698 62.300 -0.142 0.000 1.027 205 V CB -0.747 30.902 31.823 -0.290 0.000 0.646 205 V HN 0.688 nan 8.190 nan 0.000 0.447 206 K N -0.073 120.298 120.400 -0.049 0.000 2.044 206 K HA -0.196 4.123 4.320 -0.002 0.000 0.210 206 K C 2.041 178.628 176.600 -0.020 0.000 1.049 206 K CA 1.952 58.220 56.287 -0.032 0.000 0.927 206 K CB -0.292 32.191 32.500 -0.029 0.000 0.713 206 K HN 0.322 nan 8.250 nan 0.000 0.443 207 V N 0.906 120.831 119.914 0.019 0.000 2.407 207 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 207 V C 2.019 178.112 176.094 -0.003 0.000 1.055 207 V CA 1.778 64.103 62.300 0.041 0.000 1.049 207 V CB -0.618 31.262 31.823 0.096 0.000 0.662 207 V HN 0.334 nan 8.190 nan 0.000 0.455 208 F N 1.602 121.385 119.950 -0.278 0.000 2.091 208 F HA -0.213 4.313 4.527 -0.000 0.000 0.299 208 F C 2.571 178.086 175.800 -0.475 0.000 1.103 208 F CA 1.724 59.236 58.000 -0.814 0.000 1.228 208 F CB -0.252 38.175 39.000 -0.955 0.000 0.984 208 F HN 0.018 nan 8.300 nan 0.000 0.477 209 R N 0.791 121.141 120.500 -0.249 0.000 2.127 209 R HA -0.151 4.188 4.340 -0.002 0.000 0.238 209 R C 1.969 178.122 176.300 -0.246 0.000 1.134 209 R CA 1.663 57.614 56.100 -0.248 0.000 0.975 209 R CB -1.140 29.095 30.300 -0.108 0.000 0.865 209 R HN 0.504 nan 8.270 nan 0.000 0.447 210 E N -0.469 119.612 120.200 -0.197 0.000 2.299 210 E HA -0.057 4.292 4.350 -0.002 0.000 0.193 210 E C 1.346 177.835 176.600 -0.186 0.000 0.998 210 E CA 1.450 57.758 56.400 -0.152 0.000 0.851 210 E CB 0.200 29.844 29.700 -0.094 0.000 0.795 210 E HN 0.495 nan 8.360 nan 0.000 0.492 211 T N -2.939 111.449 114.554 -0.277 0.000 2.987 211 T HA 0.145 4.494 4.350 -0.002 0.000 0.248 211 T C 0.772 175.259 174.700 -0.355 0.000 0.997 211 T CA -0.243 61.709 62.100 -0.247 0.000 1.013 211 T CB 0.430 69.215 68.868 -0.138 0.000 1.077 211 T HN -0.111 nan 8.240 nan 0.000 0.483 212 V N 2.231 121.754 119.914 -0.652 0.000 2.260 212 V HA 0.601 4.720 4.120 -0.002 0.000 0.263 212 V C 1.621 177.332 176.094 -0.637 0.000 1.036 212 V CA -0.451 61.428 62.300 -0.701 0.000 0.874 212 V CB 0.015 31.180 31.823 -1.097 0.000 1.116 212 V HN 0.565 nan 8.190 nan 0.000 0.454 213 K N 1.225 121.412 120.400 -0.355 0.000 2.163 213 K HA -0.276 4.043 4.320 -0.002 0.000 0.210 213 K C 1.444 177.930 176.600 -0.191 0.000 1.048 213 K CA 2.660 58.804 56.287 -0.238 0.000 0.928 213 K CB -0.385 nan 32.500 nan 0.000 0.716 213 K HN 0.654 nan 8.250 nan 0.000 0.459 214 D N -1.158 119.146 120.400 -0.160 0.000 2.355 214 D HA 0.100 4.739 4.640 -0.002 0.000 0.206 214 D C 1.143 177.442 176.300 -0.001 0.000 1.010 214 D CA 0.662 54.625 54.000 -0.061 0.000 0.875 214 D CB 0.197 40.986 40.800 -0.019 0.000 0.966 214 D HN 0.531 nan 8.370 nan 0.000 0.512 215 G N 0.359 109.151 108.800 -0.014 0.000 2.588 215 G HA2 0.371 4.330 3.960 -0.002 0.000 0.281 215 G HA3 0.371 4.330 3.960 -0.002 0.000 0.281 215 G C -0.168 174.991 174.900 0.431 0.000 1.236 215 G CA -0.319 44.944 45.100 0.271 0.000 0.969 215 G HN -0.090 nan 8.290 nan 0.000 0.504 216 K N -0.709 119.959 120.400 0.448 0.000 2.259 216 K HA 0.570 4.889 4.320 -0.002 0.000 0.252 216 K C -1.240 175.480 176.600 0.200 0.000 0.936 216 K CA -0.531 55.974 56.287 0.365 0.000 0.810 216 K CB 2.671 35.368 32.500 0.329 0.000 1.143 216 K HN 0.355 nan 8.250 nan 0.000 0.427 217 I N 1.027 121.557 120.570 -0.067 0.000 2.582 217 I HA 0.574 4.743 4.170 -0.002 0.000 0.292 217 I C -0.494 175.255 176.117 -0.613 0.000 1.066 217 I CA -0.174 60.864 61.300 -0.437 0.000 1.053 217 I CB 1.822 39.206 38.000 -1.027 0.000 1.241 217 I HN 0.776 nan 8.210 nan 0.000 0.421 218 G N 6.314 114.490 108.800 -1.040 0.000 3.058 218 G HA2 0.693 4.652 3.960 -0.002 0.000 0.282 218 G HA3 0.693 4.652 3.960 -0.002 0.000 0.282 218 G C -1.818 172.719 174.900 -0.606 0.000 1.248 218 G CA -0.602 43.733 45.100 -1.275 0.000 0.822 218 G HN 0.696 nan 8.290 nan 0.000 0.579 219 I N -0.918 119.311 120.570 -0.569 0.000 2.842 219 I HA 0.584 4.753 4.170 -0.002 0.000 0.297 219 I C -1.575 174.092 176.117 -0.749 0.000 1.380 219 I CA -0.828 60.135 61.300 -0.561 0.000 1.018 219 I CB 2.235 39.827 38.000 -0.680 0.000 1.311 219 I HN 0.370 nan 8.210 nan 0.000 0.439 220 V N 7.035 126.481 119.914 -0.781 0.000 2.459 220 V HA 0.539 4.658 4.120 -0.002 0.000 0.295 220 V C -0.837 174.750 176.094 -0.846 0.000 1.029 220 V CA -0.278 61.637 62.300 -0.641 0.000 0.874 220 V CB 1.607 33.248 31.823 -0.304 0.000 0.985 220 V HN 0.472 nan 8.190 nan 0.000 0.438 221 F N 3.920 123.861 119.950 -0.016 0.000 2.508 221 F HA 0.499 5.024 4.527 -0.003 0.000 0.325 221 F C 0.648 176.488 175.800 0.066 0.000 1.090 221 F CA -0.994 57.011 58.000 0.009 0.000 0.945 221 F CB 1.482 40.545 39.000 0.106 0.000 1.156 221 F HN 0.551 nan 8.300 nan 0.000 0.463 222 N N 2.407 121.250 118.700 0.238 0.000 2.508 222 N HA 0.223 4.962 4.740 -0.002 0.000 0.264 222 N C -1.289 174.320 175.510 0.165 0.000 1.216 222 N CA -0.249 52.901 53.050 0.168 0.000 0.943 222 N CB 0.889 39.441 38.487 0.108 0.000 1.113 222 N HN 0.672 nan 8.380 nan 0.000 0.447 223 N N -0.511 118.295 118.700 0.176 0.000 2.324 223 N HA 0.353 5.092 4.740 -0.002 0.000 0.285 223 N C -0.895 174.715 175.510 0.167 0.000 1.076 223 N CA -0.680 52.501 53.050 0.217 0.000 0.864 223 N CB 2.302 41.035 38.487 0.410 0.000 1.632 223 N HN 0.742 nan 8.380 nan 0.000 0.478 224 G N 0.029 108.816 108.800 -0.022 0.000 2.454 224 G HA2 0.391 4.350 3.960 -0.002 0.000 0.329 224 G HA3 0.391 4.350 3.960 -0.002 0.000 0.329 224 G C -1.584 173.144 174.900 -0.286 0.000 1.177 224 G CA -0.231 44.705 45.100 -0.273 0.000 0.951 224 G HN 0.436 nan 8.290 nan 0.000 0.485 225 Y N 1.663 121.835 120.300 -0.212 0.000 2.454 225 Y HA 0.581 5.129 4.550 -0.003 0.000 0.345 225 Y C -1.002 174.645 175.900 -0.421 0.000 0.970 225 Y CA -2.302 55.635 58.100 -0.272 0.000 1.204 225 Y CB -0.038 38.400 38.460 -0.037 0.000 1.122 225 Y HN 0.266 nan 8.280 nan 0.000 0.514 226 F N 4.631 124.450 119.950 -0.217 0.000 2.410 226 F HA 0.418 4.942 4.527 -0.004 0.000 0.349 226 F C 0.314 175.792 175.800 -0.536 0.000 1.117 226 F CA -0.433 57.415 58.000 -0.252 0.000 1.104 226 F CB 1.025 39.964 39.000 -0.101 0.000 1.122 226 F HN 0.370 nan 8.300 nan 0.000 0.483 227 E N 4.415 124.457 120.200 -0.263 0.000 2.256 227 E HA 0.364 4.713 4.350 -0.002 0.000 0.267 227 E C -2.583 173.955 176.600 -0.102 0.000 0.892 227 E CA -2.372 53.849 56.400 -0.298 0.000 0.775 227 E CB 2.269 31.733 29.700 -0.395 0.000 1.207 227 E HN 0.199 nan 8.360 nan 0.000 0.420 228 P HA 0.090 nan 4.420 nan 0.000 0.284 228 P C -0.219 177.072 177.300 -0.014 0.000 1.253 228 P CA -0.057 63.027 63.100 -0.027 0.000 0.800 228 P CB 1.382 33.073 31.700 -0.015 0.000 0.961 229 A N 2.707 125.530 122.820 0.004 0.000 2.121 229 A HA 0.050 4.369 4.320 -0.002 0.000 0.218 229 A C 1.023 178.616 177.584 0.014 0.000 1.154 229 A CA 1.584 53.630 52.037 0.016 0.000 0.679 229 A CB -0.691 18.326 19.000 0.027 0.000 0.795 229 A HN 0.759 nan 8.150 nan 0.000 0.458 230 S N -2.895 112.811 115.700 0.010 0.000 2.727 230 S HA 0.404 4.873 4.470 -0.002 0.000 0.278 230 S C -0.024 174.580 174.600 0.007 0.000 1.186 230 S CA -0.177 58.029 58.200 0.010 0.000 0.836 230 S CB 0.564 63.772 63.200 0.013 0.000 1.186 230 S HN 0.122 nan 8.310 nan 0.000 0.499 231 E N 0.473 120.677 120.200 0.007 0.000 2.489 231 E HA 0.137 4.486 4.350 -0.002 0.000 0.193 231 E C 0.094 176.694 176.600 0.000 0.000 1.057 231 E CA -0.008 56.395 56.400 0.006 0.000 0.866 231 E CB 0.039 29.743 29.700 0.007 0.000 0.916 231 E HN 0.397 nan 8.360 nan 0.000 0.500 235 D N 1.528 121.939 120.400 0.019 0.000 2.183 235 D HA 0.039 4.678 4.640 -0.002 0.000 0.203 235 D C 1.903 178.220 176.300 0.029 0.000 0.969 235 D CA 0.780 54.806 54.000 0.043 0.000 0.842 235 D CB 0.172 40.990 40.800 0.029 0.000 0.957 235 D HN 0.240 nan 8.370 nan 0.000 0.484 236 I N 0.503 121.085 120.570 0.020 0.000 2.315 236 I HA -0.157 4.012 4.170 -0.002 0.000 0.248 236 I C 2.339 178.484 176.117 0.046 0.000 1.117 236 I CA 0.808 62.124 61.300 0.027 0.000 1.404 236 I CB -0.493 37.522 38.000 0.024 0.000 1.071 236 I HN 0.024 nan 8.210 nan 0.000 0.419 237 R N 1.029 121.557 120.500 0.047 0.000 2.153 237 R HA -0.012 4.327 4.340 -0.002 0.000 0.218 237 R C 2.274 178.634 176.300 0.101 0.000 1.072 237 R CA 1.085 57.227 56.100 0.070 0.000 0.990 237 R CB 0.055 30.382 30.300 0.045 0.000 0.889 237 R HN 0.251 nan 8.270 nan 0.000 0.452 238 A N 0.258 123.130 122.820 0.086 0.000 1.968 238 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 238 A C 2.094 179.692 177.584 0.023 0.000 1.169 238 A CA 1.044 53.122 52.037 0.068 0.000 0.638 238 A CB -0.210 18.815 19.000 0.042 0.000 0.812 238 A HN 0.197 nan 8.150 nan 0.000 0.446 239 V N -0.030 119.894 119.914 0.016 0.000 2.379 239 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 239 V C 2.595 178.729 176.094 0.066 0.000 1.044 239 V CA 2.026 64.328 62.300 0.003 0.000 1.036 239 V CB -0.727 31.108 31.823 0.020 0.000 0.664 239 V HN 0.520 nan 8.190 nan 0.000 0.453 240 R N -0.932 119.637 120.500 0.115 0.000 2.096 240 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 240 R C 2.232 178.631 176.300 0.165 0.000 1.127 240 R CA 1.802 58.004 56.100 0.170 0.000 0.968 240 R CB -0.470 29.922 30.300 0.153 0.000 0.861 240 R HN 0.546 nan 8.270 nan 0.000 0.440 241 F N 1.248 121.199 119.950 0.002 0.000 2.113 241 F HA -0.182 4.343 4.527 -0.003 0.000 0.297 241 F C 2.163 177.926 175.800 -0.063 0.000 1.103 241 F CA 1.384 59.365 58.000 -0.031 0.000 1.248 241 F CB -0.041 38.901 39.000 -0.097 0.000 0.999 241 F HN -0.139 nan 8.300 nan 0.000 0.475 242 M N -0.242 119.173 119.600 -0.307 0.000 2.117 242 M HA -0.210 4.269 4.480 -0.002 0.000 0.262 242 M C 2.296 178.296 176.300 -0.500 0.000 1.065 242 M CA 1.895 56.769 55.300 -0.710 0.000 1.114 242 M CB -1.863 29.934 32.600 -1.340 0.000 1.361 242 M HN 0.354 nan 8.290 nan 0.000 0.408 243 H N 0.576 119.536 119.070 -0.184 0.000 2.319 243 H HA -0.137 4.418 4.556 -0.002 0.000 0.299 243 H C 1.959 177.229 175.328 -0.096 0.000 1.092 243 H CA 2.259 58.356 56.048 0.082 0.000 1.302 243 H CB -0.070 29.833 29.762 0.235 0.000 1.373 243 H HN 0.463 nan 8.280 nan 0.000 0.497 244 Q N -1.633 118.033 119.800 -0.223 0.000 2.230 244 Q HA -0.072 4.267 4.340 -0.002 0.000 0.202 244 Q C 1.669 177.531 176.000 -0.231 0.000 0.963 244 Q CA 1.112 56.766 55.803 -0.248 0.000 0.866 244 Q CB 0.020 28.725 28.738 -0.055 0.000 0.931 244 Q HN 0.454 nan 8.270 nan 0.000 0.452 245 F N 0.843 120.475 119.950 -0.530 0.000 2.274 245 F HA 0.089 4.615 4.527 -0.001 0.000 0.288 245 F C 1.482 177.065 175.800 -0.362 0.000 1.069 245 F CA 0.968 58.694 58.000 -0.457 0.000 1.343 245 F CB -0.019 38.454 39.000 -0.879 0.000 1.089 245 F HN -0.094 nan 8.300 nan 0.000 0.517 246 N N 0.047 118.301 118.700 -0.744 0.000 2.395 246 N HA -0.008 4.731 4.740 -0.002 0.000 0.175 246 N C -0.049 175.054 175.510 -0.679 0.000 1.029 246 N CA 0.352 52.708 53.050 -1.157 0.000 0.897 246 N CB -0.103 37.972 38.487 -0.686 0.000 0.991 246 N HN 0.172 nan 8.380 nan 0.000 0.441 247 N N -0.569 117.903 118.700 -0.379 0.000 2.604 247 N HA 0.064 4.803 4.740 -0.002 0.000 0.297 247 N C 0.848 176.126 175.510 -0.386 0.000 1.266 247 N CA -0.484 52.397 53.050 -0.281 0.000 0.961 247 N CB -0.111 38.243 38.487 -0.221 0.000 1.166 247 N HN 0.079 nan 8.380 nan 0.000 0.601 248 Y N -0.964 119.245 120.300 -0.151 0.000 2.283 248 Y HA -0.033 4.516 4.550 -0.002 0.000 0.285 248 Y C -1.252 174.369 175.900 -0.465 0.000 1.176 248 Y CA 0.994 58.806 58.100 -0.480 0.000 1.229 248 Y CB -2.230 36.073 38.460 -0.261 0.000 0.975 248 Y HN 0.448 nan 8.280 nan 0.000 0.537 249 P HA -0.174 nan 4.420 nan 0.000 0.218 249 P C 1.856 179.040 177.300 -0.194 0.000 1.149 249 P CA 1.285 64.271 63.100 -0.189 0.000 0.817 249 P CB -0.101 31.480 31.700 -0.198 0.000 0.785 250 L N -1.785 119.283 121.223 -0.259 0.000 2.081 250 L HA -0.159 4.180 4.340 -0.002 0.000 0.212 250 L C 1.710 178.290 176.870 -0.482 0.000 1.080 250 L CA 2.084 56.751 54.840 -0.289 0.000 0.754 250 L CB -1.012 40.821 42.059 -0.376 0.000 0.893 250 L HN -0.108 nan 8.230 nan 0.000 0.433 251 F N -2.227 117.587 119.950 -0.227 0.000 2.500 251 F HA 0.144 4.669 4.527 -0.002 0.000 0.285 251 F C 2.046 177.663 175.800 -0.306 0.000 1.088 251 F CA 0.234 58.091 58.000 -0.238 0.000 1.432 251 F CB -0.279 38.559 39.000 -0.270 0.000 1.131 251 F HN -0.153 nan 8.300 nan 0.000 0.582 252 L N -0.174 120.867 121.223 -0.303 0.000 2.240 252 L HA -0.130 4.209 4.340 -0.002 0.000 0.211 252 L C 1.903 178.490 176.870 -0.471 0.000 1.106 252 L CA 1.028 55.619 54.840 -0.414 0.000 0.793 252 L CB -0.575 41.086 42.059 -0.662 0.000 0.927 252 L HN 0.190 nan 8.230 nan 0.000 0.446 253 N N -0.045 118.468 118.700 -0.312 0.000 2.084 253 N HA -0.130 4.609 4.740 -0.002 0.000 0.190 253 N C -0.941 174.548 175.510 -0.034 0.000 1.030 253 N CA 1.396 54.450 53.050 0.006 0.000 0.849 253 N CB -0.467 38.104 38.487 0.140 0.000 1.012 253 N HN 0.071 nan 8.380 nan 0.000 0.423 254 P HA -0.099 nan 4.420 nan 0.000 0.215 254 P C 1.133 178.368 177.300 -0.108 0.000 1.157 254 P CA 1.142 64.127 63.100 -0.191 0.000 0.868 254 P CB 0.070 31.567 31.700 -0.337 0.000 0.788 255 I N -2.800 117.691 120.570 -0.132 0.000 2.226 255 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 255 I C 2.104 178.072 176.117 -0.249 0.000 1.100 255 I CA 1.764 62.945 61.300 -0.198 0.000 1.374 255 I CB -0.470 37.368 38.000 -0.269 0.000 1.057 255 I HN -0.022 nan 8.210 nan 0.000 0.413 256 Y N -0.403 119.879 120.300 -0.030 0.000 2.389 256 Y HA 0.108 4.657 4.550 -0.002 0.000 0.292 256 Y C 2.373 178.322 175.900 0.082 0.000 1.117 256 Y CA 0.488 58.618 58.100 0.050 0.000 1.195 256 Y CB 0.229 38.765 38.460 0.127 0.000 1.076 256 Y HN -0.109 nan 8.280 nan 0.000 0.548 257 R N -1.114 119.522 120.500 0.226 0.000 2.373 257 R HA 0.249 4.588 4.340 -0.002 0.000 0.221 257 R C 1.011 177.366 176.300 0.092 0.000 0.893 257 R CA 0.646 56.850 56.100 0.174 0.000 1.049 257 R CB 0.952 31.384 30.300 0.219 0.000 1.119 257 R HN 0.337 nan 8.270 nan 0.000 0.535 258 G N 1.839 110.666 108.800 0.044 0.000 2.136 258 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.242 258 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.242 258 G C -0.448 174.458 174.900 0.010 0.000 0.989 258 G CA 0.467 45.575 45.100 0.013 0.000 0.682 258 G HN 0.374 nan 8.290 nan 0.000 0.522 259 D N -1.915 118.481 120.400 -0.006 0.000 2.653 259 D HA 0.482 5.121 4.640 -0.002 0.000 0.258 259 D C -0.229 176.024 176.300 -0.078 0.000 1.252 259 D CA -0.666 53.345 54.000 0.020 0.000 0.777 259 D CB 0.558 41.435 40.800 0.129 0.000 1.339 259 D HN -0.043 nan 8.370 nan 0.000 0.422 260 Y N 0.582 120.950 120.300 0.115 0.000 2.550 260 Y HA 0.244 4.793 4.550 -0.002 0.000 0.343 260 Y C -1.371 174.561 175.900 0.053 0.000 1.245 260 Y CA -0.787 57.328 58.100 0.024 0.000 1.462 260 Y CB -0.234 38.188 38.460 -0.064 0.000 1.340 260 Y HN 0.119 nan 8.280 nan 0.000 0.604 261 P HA -0.076 nan 4.420 nan 0.000 0.269 261 P C 0.682 178.074 177.300 0.152 0.000 1.217 261 P CA 0.082 63.277 63.100 0.159 0.000 0.783 261 P CB 0.599 32.371 31.700 0.120 0.000 0.898 262 E N 1.658 121.937 120.200 0.131 0.000 2.051 262 E HA -0.160 4.189 4.350 -0.002 0.000 0.192 262 E C 1.356 178.029 176.600 0.120 0.000 0.991 262 E CA 1.268 57.735 56.400 0.113 0.000 0.799 262 E CB -0.283 29.474 29.700 0.096 0.000 0.748 262 E HN 0.352 nan 8.360 nan 0.000 0.449 263 L N 0.590 121.908 121.223 0.157 0.000 2.217 263 L HA -0.079 4.260 4.340 -0.002 0.000 0.211 263 L C 2.538 179.605 176.870 0.328 0.000 1.107 263 L CA 0.182 55.163 54.840 0.235 0.000 0.783 263 L CB -0.181 42.067 42.059 0.315 0.000 0.919 263 L HN 0.069 nan 8.230 nan 0.000 0.442 264 V N 0.472 120.527 119.914 0.234 0.000 2.295 264 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 264 V C 2.429 178.552 176.094 0.047 0.000 1.049 264 V CA 1.641 64.064 62.300 0.205 0.000 1.024 264 V CB -0.293 31.626 31.823 0.159 0.000 0.648 264 V HN 0.349 nan 8.190 nan 0.000 0.447 265 L N -0.174 121.058 121.223 0.015 0.000 2.083 265 L HA -0.206 4.133 4.340 -0.002 0.000 0.209 265 L C 2.570 179.376 176.870 -0.105 0.000 1.083 265 L CA 1.941 56.730 54.840 -0.084 0.000 0.752 265 L CB -0.593 41.469 42.059 0.005 0.000 0.899 265 L HN 0.449 nan 8.230 nan 0.000 0.433 266 E N 0.402 120.593 120.200 -0.014 0.000 2.058 266 E HA -0.297 4.052 4.350 -0.002 0.000 0.194 266 E C 2.170 178.729 176.600 -0.069 0.000 0.997 266 E CA 1.661 58.043 56.400 -0.030 0.000 0.801 266 E CB -0.172 29.542 29.700 0.023 0.000 0.746 266 E HN 0.451 nan 8.360 nan 0.000 0.450 267 F N -0.056 119.783 119.950 -0.184 0.000 2.163 267 F HA 0.054 4.580 4.527 -0.003 0.000 0.297 267 F C 1.625 177.183 175.800 -0.404 0.000 1.094 267 F CA 1.367 59.208 58.000 -0.265 0.000 1.290 267 F CB 0.187 39.053 39.000 -0.223 0.000 1.017 267 F HN 0.083 nan 8.300 nan 0.000 0.483 268 A N -0.383 121.986 122.820 -0.752 0.000 2.603 268 A HA 0.274 4.593 4.320 -0.002 0.000 0.277 268 A C 1.761 178.703 177.584 -1.071 0.000 1.158 268 A CA -0.438 50.849 52.037 -1.251 0.000 0.962 268 A CB -0.365 17.630 19.000 -1.675 0.000 1.189 268 A HN 0.196 nan 8.150 nan 0.000 0.552 269 R N 0.364 120.425 120.500 -0.731 0.000 2.096 269 R HA -0.168 4.171 4.340 -0.002 0.000 0.235 269 R C 2.144 178.125 176.300 -0.532 0.000 1.127 269 R CA 1.792 57.578 56.100 -0.522 0.000 0.968 269 R CB -0.316 29.805 30.300 -0.298 0.000 0.861 269 R HN 0.685 nan 8.270 nan 0.000 0.440 270 E N -0.279 119.493 120.200 -0.713 0.000 2.265 270 E HA -0.177 4.172 4.350 -0.002 0.000 0.196 270 E C 1.517 177.776 176.600 -0.568 0.000 0.996 270 E CA 1.336 57.373 56.400 -0.605 0.000 0.832 270 E CB -0.533 28.741 29.700 -0.711 0.000 0.756 270 E HN 0.489 nan 8.360 nan 0.000 0.491 271 Y N -0.707 119.211 120.300 -0.637 0.000 2.510 271 Y HA 0.379 4.929 4.550 0.001 0.000 0.273 271 Y C 1.178 176.870 175.900 -0.346 0.000 1.119 271 Y CA -0.798 56.878 58.100 -0.707 0.000 1.286 271 Y CB -0.160 37.780 38.460 -0.866 0.000 1.061 271 Y HN 0.105 nan 8.280 nan 0.000 0.542 272 L N 2.013 123.069 121.223 -0.278 0.000 2.453 272 L HA 0.235 4.574 4.340 -0.002 0.000 0.261 272 L C -1.996 174.821 176.870 -0.088 0.000 1.179 272 L CA -1.996 52.704 54.840 -0.234 0.000 0.813 272 L CB 0.300 42.049 42.059 -0.516 0.000 1.110 272 L HN -0.131 nan 8.230 nan 0.000 0.466 273 P HA -0.066 nan 4.420 nan 0.000 0.268 273 P C 0.250 177.591 177.300 0.069 0.000 1.208 273 P CA 0.022 63.126 63.100 0.007 0.000 0.777 273 P CB 0.491 32.173 31.700 -0.029 0.000 0.875 274 E N 1.981 122.212 120.200 0.053 0.000 2.110 274 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 274 E C 0.062 176.681 176.600 0.031 0.000 0.988 274 E CA 1.216 57.644 56.400 0.048 0.000 0.804 274 E CB -0.158 29.554 29.700 0.020 0.000 0.745 274 E HN 0.468 nan 8.360 nan 0.000 0.458 275 N N 0.033 118.737 118.700 0.007 0.000 2.453 275 N HA 0.059 4.798 4.740 -0.002 0.000 0.270 275 N C 0.331 175.795 175.510 -0.077 0.000 1.195 275 N CA -0.218 52.798 53.050 -0.056 0.000 0.902 275 N CB 0.321 38.790 38.487 -0.029 0.000 1.186 275 N HN 0.294 nan 8.380 nan 0.000 0.510 276 Y N 0.220 120.476 120.300 -0.073 0.000 2.274 276 Y HA -0.030 4.520 4.550 -0.000 0.000 0.290 276 Y C 1.687 177.637 175.900 0.084 0.000 1.145 276 Y CA 0.935 58.953 58.100 -0.137 0.000 1.203 276 Y CB -0.096 38.158 38.460 -0.344 0.000 0.984 276 Y HN -0.094 nan 8.280 nan 0.000 0.533 277 K N 0.449 120.315 120.400 -0.890 0.000 2.211 277 K HA -0.172 4.147 4.320 -0.002 0.000 0.204 277 K C 1.322 177.833 176.600 -0.149 0.000 1.047 277 K CA 1.461 57.445 56.287 -0.505 0.000 0.935 277 K CB -0.277 31.916 32.500 -0.513 0.000 0.728 277 K HN 0.392 nan 8.250 nan 0.000 0.452 278 D N 1.203 121.541 120.400 -0.103 0.000 2.228 278 D HA -0.158 4.481 4.640 -0.002 0.000 0.203 278 D C 1.072 177.392 176.300 0.034 0.000 0.988 278 D CA 1.169 55.155 54.000 -0.023 0.000 0.864 278 D CB -0.102 40.695 40.800 -0.006 0.000 0.928 278 D HN 0.217 nan 8.370 nan 0.000 0.469 279 D N -0.780 119.685 120.400 0.109 0.000 2.350 279 D HA 0.022 4.661 4.640 -0.002 0.000 0.213 279 D C 1.953 178.295 176.300 0.070 0.000 1.031 279 D CA -0.008 54.063 54.000 0.119 0.000 0.861 279 D CB 0.197 41.130 40.800 0.222 0.000 0.926 279 D HN 0.173 nan 8.370 nan 0.000 0.520 280 M N 0.835 120.475 119.600 0.066 0.000 2.175 280 M HA -0.104 4.375 4.480 -0.002 0.000 0.264 280 M C 2.349 178.652 176.300 0.005 0.000 1.063 280 M CA 0.907 56.227 55.300 0.034 0.000 1.119 280 M CB -0.770 31.847 32.600 0.029 0.000 1.377 280 M HN -0.002 nan 8.290 nan 0.000 0.415 281 S N -0.067 115.636 115.700 0.004 0.000 2.399 281 S HA -0.146 4.323 4.470 -0.002 0.000 0.231 281 S C 1.685 176.281 174.600 -0.006 0.000 1.022 281 S CA 1.276 59.475 58.200 -0.002 0.000 0.983 281 S CB -0.441 62.758 63.200 -0.002 0.000 0.803 281 S HN 0.517 nan 8.310 nan 0.000 0.480 282 E N 1.030 121.228 120.200 -0.004 0.000 2.107 282 E HA 0.095 4.444 4.350 -0.002 0.000 0.191 282 E C 1.929 178.519 176.600 -0.015 0.000 0.982 282 E CA 1.089 57.483 56.400 -0.010 0.000 0.809 282 E CB -0.312 29.385 29.700 -0.005 0.000 0.756 282 E HN 0.568 nan 8.360 nan 0.000 0.459 283 I N 1.375 121.938 120.570 -0.013 0.000 2.454 283 I HA -0.278 3.891 4.170 -0.002 0.000 0.254 283 I C 1.813 177.922 176.117 -0.014 0.000 1.156 283 I CA 1.081 62.376 61.300 -0.007 0.000 1.433 283 I CB -0.174 37.810 38.000 -0.028 0.000 1.082 283 I HN 0.114 nan 8.210 nan 0.000 0.432 284 Q N 0.739 120.521 119.800 -0.030 0.000 2.557 284 Q HA -0.117 4.222 4.340 -0.002 0.000 0.217 284 Q C 0.403 176.368 176.000 -0.059 0.000 0.978 284 Q CA 0.068 55.841 55.803 -0.051 0.000 0.950 284 Q CB -0.319 28.403 28.738 -0.027 0.000 0.991 284 Q HN 0.309 nan 8.270 nan 0.000 0.533 285 E N 2.465 122.635 120.200 -0.050 0.000 2.652 285 E HA -0.112 4.237 4.350 -0.002 0.000 0.255 285 E C -0.482 176.074 176.600 -0.074 0.000 0.952 285 E CA 0.494 56.858 56.400 -0.060 0.000 0.947 285 E CB 0.341 29.990 29.700 -0.084 0.000 0.912 285 E HN -0.047 nan 8.360 nan 0.000 0.489 286 K N 4.668 125.035 120.400 -0.055 0.000 2.401 286 K HA 0.144 4.463 4.320 -0.002 0.000 0.278 286 K C 0.170 176.743 176.600 -0.044 0.000 1.018 286 K CA -0.208 56.050 56.287 -0.049 0.000 0.981 286 K CB 0.180 32.680 32.500 0.000 0.000 0.933 286 K HN 0.608 nan 8.250 nan 0.000 0.477 287 I N 0.009 120.547 120.570 -0.052 0.000 2.750 287 I HA 0.305 4.474 4.170 -0.002 0.000 0.308 287 I C -0.020 176.113 176.117 0.026 0.000 1.016 287 I CA -0.795 60.479 61.300 -0.044 0.000 1.098 287 I CB 1.759 39.722 38.000 -0.062 0.000 1.279 287 I HN 0.499 nan 8.210 nan 0.000 0.454 288 D N 2.197 122.608 120.400 0.019 0.000 2.324 288 D HA 0.170 4.809 4.640 -0.002 0.000 0.212 288 D C -0.130 176.365 176.300 0.324 0.000 0.984 288 D CA 1.322 55.428 54.000 0.176 0.000 0.885 288 D CB 0.451 41.401 40.800 0.250 0.000 0.996 288 D HN 0.552 nan 8.370 nan 0.000 0.505 289 F N -1.324 118.727 119.950 0.168 0.000 2.686 289 F HA 0.585 5.110 4.527 -0.003 0.000 0.311 289 F C -1.391 174.525 175.800 0.192 0.000 1.128 289 F CA -1.397 56.736 58.000 0.220 0.000 0.946 289 F CB 1.140 40.357 39.000 0.360 0.000 1.336 289 F HN -0.409 nan 8.300 nan 0.000 0.457 290 V N 1.627 121.779 119.914 0.396 0.000 2.459 290 V HA 0.768 4.887 4.120 -0.002 0.000 0.295 290 V C 0.222 176.562 176.094 0.411 0.000 1.029 290 V CA -0.433 62.032 62.300 0.276 0.000 0.874 290 V CB 1.448 33.426 31.823 0.259 0.000 0.985 290 V HN 1.141 nan 8.190 nan 0.000 0.438 291 G N 4.945 113.902 108.800 0.261 0.000 2.335 291 G HA2 0.666 4.625 3.960 -0.002 0.000 0.316 291 G HA3 0.666 4.625 3.960 -0.002 0.000 0.316 291 G C -0.968 174.023 174.900 0.152 0.000 1.129 291 G CA -0.490 44.759 45.100 0.248 0.000 0.899 291 G HN 0.590 nan 8.290 nan 0.000 0.448 292 L N 2.667 124.014 121.223 0.206 0.000 2.313 292 L HA 0.379 4.718 4.340 -0.002 0.000 0.283 292 L C -0.606 176.376 176.870 0.186 0.000 1.013 292 L CA -1.184 53.798 54.840 0.237 0.000 0.816 292 L CB 1.704 43.920 42.059 0.261 0.000 1.236 292 L HN 0.349 nan 8.230 nan 0.000 0.419 293 N N 2.325 121.124 118.700 0.164 0.000 2.498 293 N HA 0.440 5.179 4.740 -0.002 0.000 0.287 293 N C -1.292 174.319 175.510 0.168 0.000 1.097 293 N CA -0.236 52.873 53.050 0.098 0.000 0.973 293 N CB 1.597 40.132 38.487 0.080 0.000 1.153 293 N HN 0.436 nan 8.380 nan 0.000 0.472 294 Y N 1.269 121.493 120.300 -0.127 0.000 2.442 294 Y HA 0.317 4.870 4.550 0.004 0.000 0.330 294 Y C -1.082 174.649 175.900 -0.282 0.000 1.100 294 Y CA -0.559 57.508 58.100 -0.054 0.000 1.034 294 Y CB 0.714 39.233 38.460 0.098 0.000 1.285 294 Y HN 0.581 nan 8.280 nan 0.000 0.440 295 Y N 1.918 121.715 120.300 -0.839 0.000 2.652 295 Y HA 0.414 4.971 4.550 0.011 0.000 0.274 295 Y C 0.746 176.328 175.900 -0.531 0.000 1.148 295 Y CA 0.441 58.278 58.100 -0.439 0.000 1.219 295 Y CB 1.155 39.471 38.460 -0.241 0.000 1.337 295 Y HN 0.486 nan 8.280 nan 0.000 0.490 296 S N -0.713 114.540 115.700 -0.744 0.000 2.579 296 S HA 0.726 5.195 4.470 -0.002 0.000 0.272 296 S C -0.623 173.803 174.600 -0.290 0.000 1.141 296 S CA -0.330 57.659 58.200 -0.351 0.000 0.843 296 S CB 1.303 64.273 63.200 -0.384 0.000 1.122 296 S HN 0.322 nan 8.310 nan 0.000 0.468 297 G N 1.454 110.142 108.800 -0.186 0.000 2.441 297 G HA2 0.693 4.652 3.960 -0.002 0.000 0.334 297 G HA3 0.693 4.652 3.960 -0.002 0.000 0.334 297 G C -1.522 173.068 174.900 -0.516 0.000 1.161 297 G CA -0.384 44.614 45.100 -0.171 0.000 0.935 297 G HN 0.718 nan 8.290 nan 0.000 0.488 298 H N 0.294 119.376 119.070 0.020 0.000 2.856 298 H HA 0.270 4.823 4.556 -0.005 0.000 0.355 298 H C -1.175 174.257 175.328 0.174 0.000 1.079 298 H CA -0.608 55.577 56.048 0.228 0.000 1.240 298 H CB 2.428 32.540 29.762 0.583 0.000 1.701 298 H HN 0.342 nan 8.280 nan 0.000 0.527 299 L N 3.216 124.598 121.223 0.265 0.000 2.305 299 L HA 0.340 4.679 4.340 -0.002 0.000 0.281 299 L C -0.630 176.331 176.870 0.151 0.000 1.085 299 L CA -0.219 54.708 54.840 0.145 0.000 0.813 299 L CB 0.909 43.028 42.059 0.099 0.000 1.157 299 L HN 0.368 nan 8.230 nan 0.000 0.436 300 V N 5.029 124.972 119.914 0.047 0.000 2.709 300 V HA 0.606 4.725 4.120 -0.002 0.000 0.308 300 V C -0.743 175.324 176.094 -0.045 0.000 1.062 300 V CA -0.798 61.461 62.300 -0.068 0.000 0.901 300 V CB 2.203 33.943 31.823 -0.139 0.000 1.003 300 V HN 0.854 nan 8.190 nan 0.000 0.425 301 K N 3.501 123.863 120.400 -0.064 0.000 2.469 301 K HA 0.633 4.952 4.320 -0.002 0.000 0.254 301 K C -0.808 175.787 176.600 -0.008 0.000 0.939 301 K CA -0.737 55.549 56.287 -0.003 0.000 0.812 301 K CB 2.143 34.658 32.500 0.024 0.000 1.301 301 K HN 0.375 nan 8.250 nan 0.000 0.433 302 F N 2.579 122.481 119.950 -0.080 0.000 2.607 302 F HA 0.074 4.601 4.527 0.000 0.000 0.374 302 F C -0.237 175.520 175.800 -0.073 0.000 1.104 302 F CA 1.009 58.956 58.000 -0.088 0.000 1.296 302 F CB 0.597 39.553 39.000 -0.073 0.000 1.085 302 F HN 0.687 nan 8.300 nan 0.000 0.584 303 D N 8.349 128.283 120.400 -0.777 0.000 2.616 303 D HA 0.188 4.827 4.640 -0.002 0.000 0.238 303 D C -2.139 173.729 176.300 -0.719 0.000 1.354 303 D CA -1.508 52.197 54.000 -0.491 0.000 0.970 303 D CB 2.205 42.849 40.800 -0.259 0.000 1.369 303 D HN 0.213 nan 8.370 nan 0.000 0.585 304 P HA -0.065 nan 4.420 nan 0.000 0.222 304 P C 0.501 177.687 177.300 -0.191 0.000 1.147 304 P CA 0.832 63.761 63.100 -0.285 0.000 0.790 304 P CB 0.706 32.433 31.700 0.045 0.000 0.780 305 D N -0.571 119.733 120.400 -0.159 0.000 2.354 305 D HA 0.125 4.764 4.640 -0.002 0.000 0.209 305 D C 1.064 177.305 176.300 -0.099 0.000 1.015 305 D CA 0.122 54.066 54.000 -0.093 0.000 0.867 305 D CB 0.160 40.928 40.800 -0.055 0.000 0.933 305 D HN 0.106 nan 8.370 nan 0.000 0.520 306 A N 2.314 125.041 122.820 -0.154 0.000 2.425 306 A HA 0.210 4.529 4.320 -0.002 0.000 0.242 306 A C -1.040 176.482 177.584 -0.103 0.000 1.077 306 A CA -0.759 51.201 52.037 -0.128 0.000 0.781 306 A CB 0.308 19.199 19.000 -0.181 0.000 1.020 306 A HN -0.061 nan 8.150 nan 0.000 0.494 307 P HA -0.091 nan 4.420 nan 0.000 0.222 307 P C 0.657 177.964 177.300 0.011 0.000 1.147 307 P CA 1.942 65.055 63.100 0.022 0.000 0.790 307 P CB 0.235 31.981 31.700 0.077 0.000 0.780 308 A N -1.188 121.535 122.820 -0.161 0.000 2.545 308 A HA 0.281 4.600 4.320 -0.002 0.000 0.263 308 A C 0.657 177.900 177.584 -0.569 0.000 1.202 308 A CA -0.225 51.518 52.037 -0.490 0.000 0.959 308 A CB -0.147 18.450 19.000 -0.671 0.000 1.124 308 A HN -0.032 nan 8.150 nan 0.000 0.543 309 K N -1.024 119.121 120.400 -0.424 0.000 3.230 309 K HA -0.121 4.198 4.320 -0.002 0.000 0.285 309 K C -0.808 175.420 176.600 -0.619 0.000 1.196 309 K CA 0.876 56.804 56.287 -0.598 0.000 0.838 309 K CB -2.049 30.079 32.500 -0.620 0.000 1.262 309 K HN 0.310 nan 8.250 nan 0.000 0.492 310 V N 0.927 120.591 119.914 -0.416 0.000 2.668 310 V HA 0.407 4.526 4.120 -0.002 0.000 0.304 310 V C -0.142 175.789 176.094 -0.271 0.000 1.071 310 V CA -0.461 61.641 62.300 -0.329 0.000 0.894 310 V CB 2.005 33.664 31.823 -0.273 0.000 1.008 310 V HN 0.314 nan 8.190 nan 0.000 0.425 311 S N 3.881 119.438 115.700 -0.237 0.000 2.568 311 S HA 0.835 5.304 4.470 -0.002 0.000 0.293 311 S C -0.904 173.600 174.600 -0.159 0.000 1.089 311 S CA -0.630 57.490 58.200 -0.133 0.000 0.945 311 S CB 1.617 64.791 63.200 -0.043 0.000 1.077 311 S HN 0.287 nan 8.310 nan 0.000 0.485 312 F N 1.080 121.048 119.950 0.030 0.000 2.399 312 F HA 0.495 5.026 4.527 0.007 0.000 0.342 312 F C 0.216 176.060 175.800 0.073 0.000 1.106 312 F CA -0.536 57.510 58.000 0.077 0.000 1.196 312 F CB 1.130 40.197 39.000 0.112 0.000 1.163 312 F HN 0.337 nan 8.300 nan 0.000 0.547 313 V N 2.684 122.750 119.914 0.254 0.000 2.357 313 V HA 0.173 4.292 4.120 -0.002 0.000 0.284 313 V C 0.011 176.213 176.094 0.181 0.000 1.018 313 V CA -1.096 61.305 62.300 0.169 0.000 0.841 313 V CB 1.263 33.149 31.823 0.106 0.000 0.991 313 V HN 0.703 nan 8.190 nan 0.000 0.437 314 E N 4.700 124.991 120.200 0.151 0.000 2.414 314 E HA 0.212 4.561 4.350 -0.002 0.000 0.263 314 E C -0.258 176.404 176.600 0.104 0.000 1.000 314 E CA -0.073 56.405 56.400 0.130 0.000 0.914 314 E CB 0.645 30.408 29.700 0.104 0.000 0.948 314 E HN 0.522 nan 8.360 nan 0.000 0.444 315 R N 2.694 123.254 120.500 0.100 0.000 2.740 315 R HA 0.140 4.479 4.340 -0.002 0.000 0.282 315 R C -0.981 175.364 176.300 0.075 0.000 0.969 315 R CA -0.834 55.315 56.100 0.080 0.000 0.918 315 R CB 1.151 31.497 30.300 0.076 0.000 1.175 315 R HN 0.455 nan 8.270 nan 0.000 0.464 316 D N 2.480 122.919 120.400 0.065 0.000 2.551 316 D HA 0.170 4.809 4.640 -0.002 0.000 0.223 316 D C -1.072 175.268 176.300 0.067 0.000 1.144 316 D CA -0.002 54.036 54.000 0.062 0.000 1.025 316 D CB 0.055 40.887 40.800 0.052 0.000 1.085 316 D HN 0.039 nan 8.370 nan 0.000 0.506 317 L N 3.332 124.602 121.223 0.079 0.000 2.354 317 L HA 0.548 4.887 4.340 -0.002 0.000 0.264 317 L C -2.060 174.875 176.870 0.108 0.000 1.008 317 L CA -2.339 52.555 54.840 0.090 0.000 0.819 317 L CB 1.803 43.918 42.059 0.094 0.000 1.339 317 L HN 0.176 nan 8.230 nan 0.000 0.420 318 P HA 0.131 nan 4.420 nan 0.000 0.264 318 P C -1.187 176.226 177.300 0.188 0.000 1.183 318 P CA 0.078 63.271 63.100 0.154 0.000 0.763 318 P CB 0.416 32.219 31.700 0.171 0.000 0.807 319 K N 0.578 121.089 120.400 0.186 0.000 2.395 319 K HA 0.503 4.822 4.320 -0.002 0.000 0.247 319 K C 0.551 177.238 176.600 0.145 0.000 0.973 319 K CA -0.753 55.634 56.287 0.166 0.000 0.828 319 K CB 1.663 34.230 32.500 0.113 0.000 1.272 319 K HN 0.449 nan 8.250 nan 0.000 0.439 320 T N -2.200 112.347 114.554 -0.013 0.000 2.810 320 T HA 0.316 4.665 4.350 -0.002 0.000 0.277 320 T C 1.226 175.734 174.700 -0.320 0.000 0.973 320 T CA -0.292 61.573 62.100 -0.392 0.000 0.949 320 T CB 1.140 69.597 68.868 -0.685 0.000 1.075 320 T HN 0.546 nan 8.240 nan 0.000 0.537 321 A N 0.147 122.696 122.820 -0.451 0.000 2.178 321 A HA 0.040 4.359 4.320 -0.002 0.000 0.218 321 A C 2.161 179.509 177.584 -0.394 0.000 1.157 321 A CA 0.835 52.682 52.037 -0.317 0.000 0.689 321 A CB -0.912 17.917 19.000 -0.285 0.000 0.787 321 A HN 0.738 nan 8.150 nan 0.000 0.465 322 M N -1.613 117.617 119.600 -0.618 0.000 2.562 322 M HA 0.083 4.562 4.480 -0.002 0.000 0.257 322 M C 1.610 177.596 176.300 -0.524 0.000 1.099 322 M CA 0.969 55.773 55.300 -0.828 0.000 1.099 322 M CB -1.135 30.329 32.600 -1.893 0.000 1.427 322 M HN 0.789 nan 8.290 nan 0.000 0.489 323 G N -0.541 108.104 108.800 -0.257 0.000 2.143 323 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.249 323 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.249 323 G C -0.583 174.424 174.900 0.178 0.000 0.981 323 G CA -0.272 44.813 45.100 -0.024 0.000 0.665 323 G HN 0.404 nan 8.290 nan 0.000 0.528 324 W N 2.077 123.364 121.300 -0.022 0.000 2.358 324 W HA 0.571 5.239 4.660 0.014 0.000 0.307 324 W C 0.622 177.149 176.519 0.015 0.000 1.203 324 W CA -1.667 55.672 57.345 -0.010 0.000 1.279 324 W CB 0.099 29.559 29.460 0.001 0.000 1.264 324 W HN 0.248 nan 8.180 nan 0.000 0.474 325 E N 2.814 123.124 120.200 0.184 0.000 2.415 325 E HA 0.040 4.389 4.350 -0.002 0.000 0.263 325 E C -0.035 176.691 176.600 0.210 0.000 0.995 325 E CA 0.137 56.626 56.400 0.147 0.000 0.915 325 E CB 0.805 30.544 29.700 0.066 0.000 0.951 325 E HN 0.254 nan 8.360 nan 0.000 0.449 326 I N 3.814 124.546 120.570 0.270 0.000 2.308 326 I HA 0.039 4.208 4.170 -0.002 0.000 0.293 326 I C -0.474 175.792 176.117 0.249 0.000 1.078 326 I CA -0.265 61.248 61.300 0.356 0.000 1.292 326 I CB 0.431 38.681 38.000 0.418 0.000 1.423 326 I HN 0.217 nan 8.210 nan 0.000 0.493 327 V N 8.671 128.756 119.914 0.285 0.000 2.383 327 V HA 0.180 4.299 4.120 -0.002 0.000 0.264 327 V C -1.756 174.455 176.094 0.195 0.000 1.001 327 V CA -0.975 61.467 62.300 0.238 0.000 0.828 327 V CB 0.994 32.993 31.823 0.293 0.000 1.069 327 V HN 0.546 nan 8.190 nan 0.000 0.451 328 P HA -0.178 nan 4.420 nan 0.000 0.218 328 P C 1.655 178.828 177.300 -0.212 0.000 1.148 328 P CA 1.153 63.934 63.100 -0.531 0.000 0.822 328 P CB 0.291 31.639 31.700 -0.587 0.000 0.784 329 E N -0.190 119.961 120.200 -0.082 0.000 2.333 329 E HA -0.118 4.231 4.350 -0.002 0.000 0.198 329 E C 2.084 178.563 176.600 -0.201 0.000 1.007 329 E CA 1.565 57.926 56.400 -0.066 0.000 0.845 329 E CB -1.570 28.126 29.700 -0.006 0.000 0.766 329 E HN 0.215 nan 8.360 nan 0.000 0.507 330 G N 2.074 110.706 108.800 -0.279 0.000 2.442 330 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 330 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 330 G C 1.628 176.068 174.900 -0.767 0.000 1.141 330 G CA 0.836 45.580 45.100 -0.594 0.000 0.763 330 G HN 0.350 nan 8.290 nan 0.000 0.554 331 I N -0.878 119.233 120.570 -0.766 0.000 2.394 331 I HA -0.078 4.091 4.170 -0.002 0.000 0.251 331 I C 2.403 178.446 176.117 -0.123 0.000 1.136 331 I CA 1.002 62.000 61.300 -0.504 0.000 1.425 331 I CB -0.017 37.961 38.000 -0.037 0.000 1.079 331 I HN 0.349 nan 8.210 nan 0.000 0.425 332 Y N 0.071 120.275 120.300 -0.159 0.000 2.163 332 Y HA -0.313 4.235 4.550 -0.002 0.000 0.288 332 Y C 2.210 178.054 175.900 -0.093 0.000 1.136 332 Y CA 1.839 59.886 58.100 -0.089 0.000 1.147 332 Y CB -0.758 37.662 38.460 -0.066 0.000 0.987 332 Y HN 0.333 nan 8.280 nan 0.000 0.509 333 W N 0.708 121.794 121.300 -0.357 0.000 2.333 333 W HA -0.277 4.382 4.660 -0.002 0.000 0.316 333 W C 2.191 178.536 176.519 -0.290 0.000 1.215 333 W CA 2.465 59.559 57.345 -0.419 0.000 1.278 333 W CB -0.610 28.485 29.460 -0.608 0.000 1.154 333 W HN 0.217 nan 8.180 nan 0.000 0.486 334 I N 0.324 120.904 120.570 0.017 0.000 2.394 334 I HA -0.253 3.916 4.170 -0.002 0.000 0.251 334 I C 2.247 178.299 176.117 -0.108 0.000 1.136 334 I CA 1.553 62.892 61.300 0.066 0.000 1.425 334 I CB -0.518 37.662 38.000 0.299 0.000 1.079 334 I HN 0.020 nan 8.210 nan 0.000 0.425 335 L N -0.230 120.889 121.223 -0.174 0.000 2.027 335 L HA -0.180 4.159 4.340 -0.002 0.000 0.206 335 L C 2.521 179.208 176.870 -0.306 0.000 1.074 335 L CA 1.008 55.736 54.840 -0.187 0.000 0.745 335 L CB -0.745 41.241 42.059 -0.122 0.000 0.898 335 L HN 0.062 nan 8.230 nan 0.000 0.433 336 K N 0.293 120.400 120.400 -0.489 0.000 2.026 336 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 336 K C 2.107 178.431 176.600 -0.460 0.000 1.048 336 K CA 1.316 57.293 56.287 -0.516 0.000 0.929 336 K CB -0.293 31.775 32.500 -0.719 0.000 0.713 336 K HN 0.028 nan 8.250 nan 0.000 0.439 337 K N 1.163 121.201 120.400 -0.604 0.000 2.057 337 K HA -0.066 4.253 4.320 -0.002 0.000 0.207 337 K C 2.014 178.481 176.600 -0.221 0.000 1.049 337 K CA 0.801 56.756 56.287 -0.553 0.000 0.931 337 K CB -0.592 31.269 32.500 -1.065 0.000 0.714 337 K HN -0.060 nan 8.250 nan 0.000 0.440 338 V N 0.960 120.733 119.914 -0.234 0.000 2.343 338 V HA -0.265 3.854 4.120 -0.002 0.000 0.247 338 V C 2.309 178.265 176.094 -0.230 0.000 1.051 338 V CA 2.270 64.346 62.300 -0.374 0.000 1.036 338 V CB -0.342 31.107 31.823 -0.622 0.000 0.654 338 V HN 0.474 nan 8.190 nan 0.000 0.451 339 K N -0.088 120.183 120.400 -0.216 0.000 2.026 339 K HA -0.267 4.052 4.320 -0.002 0.000 0.208 339 K C 2.215 178.702 176.600 -0.188 0.000 1.048 339 K CA 2.207 58.387 56.287 -0.179 0.000 0.929 339 K CB -0.375 32.024 32.500 -0.169 0.000 0.713 339 K HN 0.668 nan 8.250 nan 0.000 0.439 340 E N 0.266 120.339 120.200 -0.211 0.000 2.110 340 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 340 E C 1.432 177.895 176.600 -0.228 0.000 0.988 340 E CA 1.365 57.645 56.400 -0.201 0.000 0.804 340 E CB 0.149 29.721 29.700 -0.214 0.000 0.745 340 E HN 0.456 nan 8.360 nan 0.000 0.458 341 E N -1.404 118.626 120.200 -0.283 0.000 2.166 341 E HA -0.059 4.290 4.350 -0.002 0.000 0.192 341 E C 0.971 177.104 176.600 -0.778 0.000 0.967 341 E CA 0.684 56.774 56.400 -0.516 0.000 0.840 341 E CB 0.279 29.656 29.700 -0.539 0.000 0.795 341 E HN 0.347 nan 8.360 nan 0.000 0.470 342 Y N -0.806 119.380 120.300 -0.190 0.000 2.423 342 Y HA 0.221 4.769 4.550 -0.002 0.000 0.257 342 Y C 0.273 175.867 175.900 -0.510 0.000 1.087 342 Y CA -0.469 57.382 58.100 -0.415 0.000 1.258 342 Y CB 0.440 38.606 38.460 -0.490 0.000 1.237 342 Y HN -0.125 nan 8.280 nan 0.000 0.517 343 N N 1.223 119.794 118.700 -0.215 0.000 2.705 343 N HA -0.128 4.611 4.740 -0.002 0.000 0.255 343 N C -2.874 172.551 175.510 -0.141 0.000 1.008 343 N CA 0.178 53.130 53.050 -0.165 0.000 0.742 343 N CB -0.444 37.963 38.487 -0.134 0.000 0.906 343 N HN 0.160 nan 8.380 nan 0.000 0.541 344 P HA 0.129 nan 4.420 nan 0.000 0.272 344 P C -1.681 175.663 177.300 0.073 0.000 1.223 344 P CA -1.012 62.113 63.100 0.041 0.000 0.784 344 P CB 0.478 32.259 31.700 0.134 0.000 0.923 345 P HA -0.070 nan 4.420 nan 0.000 0.217 345 P C 0.071 177.432 177.300 0.102 0.000 1.150 345 P CA 1.516 64.680 63.100 0.106 0.000 0.832 345 P CB 0.492 32.272 31.700 0.134 0.000 0.787 346 E N -1.018 119.279 120.200 0.162 0.000 2.317 346 E HA 0.508 4.857 4.350 -0.002 0.000 0.270 346 E C -1.187 175.517 176.600 0.174 0.000 0.885 346 E CA -0.989 55.489 56.400 0.129 0.000 0.760 346 E CB 2.978 32.793 29.700 0.191 0.000 1.227 346 E HN -0.287 nan 8.360 nan 0.000 0.434 347 V N 2.075 122.009 119.914 0.033 0.000 2.823 347 V HA 0.477 4.596 4.120 -0.002 0.000 0.312 347 V C -1.323 174.734 176.094 -0.062 0.000 1.072 347 V CA -0.832 61.529 62.300 0.102 0.000 0.937 347 V CB 1.302 33.161 31.823 0.060 0.000 1.013 347 V HN 0.601 nan 8.190 nan 0.000 0.430 348 Y N 2.301 122.688 120.300 0.145 0.000 2.477 348 Y HA 0.558 5.107 4.550 -0.002 0.000 0.347 348 Y C -0.074 175.909 175.900 0.137 0.000 0.981 348 Y CA -1.004 57.150 58.100 0.090 0.000 1.033 348 Y CB 1.999 40.465 38.460 0.011 0.000 1.245 348 Y HN 0.346 nan 8.280 nan 0.000 0.455 349 I N 3.138 123.898 120.570 0.317 0.000 2.308 349 I HA 0.052 4.221 4.170 -0.002 0.000 0.293 349 I C 1.024 177.276 176.117 0.226 0.000 1.078 349 I CA 0.156 61.609 61.300 0.256 0.000 1.292 349 I CB 0.618 38.800 38.000 0.305 0.000 1.423 349 I HN 0.824 nan 8.210 nan 0.000 0.493 350 T N 2.247 116.878 114.554 0.128 0.000 3.065 350 T HA 0.244 4.593 4.350 -0.002 0.000 0.252 350 T C 0.519 175.217 174.700 -0.003 0.000 1.099 350 T CA 0.093 62.166 62.100 -0.045 0.000 1.063 350 T CB 0.342 69.121 68.868 -0.149 0.000 0.948 350 T HN 0.569 nan 8.240 nan 0.000 0.506 351 E N 0.793 121.006 120.200 0.022 0.000 2.354 351 E HA 0.437 4.786 4.350 -0.002 0.000 0.283 351 E C -1.504 174.997 176.600 -0.165 0.000 0.938 351 E CA -0.733 55.684 56.400 0.027 0.000 0.777 351 E CB 1.869 31.601 29.700 0.053 0.000 1.222 351 E HN 0.218 nan 8.360 nan 0.000 0.423 352 N N 1.695 120.303 118.700 -0.155 0.000 2.431 352 N HA 0.581 5.320 4.740 -0.002 0.000 0.275 352 N C -1.236 174.347 175.510 0.121 0.000 1.091 352 N CA -0.212 52.733 53.050 -0.175 0.000 0.922 352 N CB 2.164 40.697 38.487 0.075 0.000 1.666 352 N HN 0.660 nan 8.380 nan 0.000 0.484 353 G N 0.794 109.741 108.800 0.244 0.000 2.340 353 G HA2 0.709 4.668 3.960 -0.002 0.000 0.299 353 G HA3 0.709 4.668 3.960 -0.002 0.000 0.299 353 G C -2.131 172.852 174.900 0.137 0.000 1.291 353 G CA -0.002 45.313 45.100 0.359 0.000 0.841 353 G HN 0.755 nan 8.290 nan 0.000 0.500 354 A N -1.497 121.323 122.820 -0.000 0.000 2.589 354 A HA 0.971 5.290 4.320 -0.002 0.000 0.296 354 A C -0.406 176.661 177.584 -0.861 0.000 1.062 354 A CA 0.308 52.022 52.037 -0.538 0.000 0.686 354 A CB 1.299 19.661 19.000 -1.063 0.000 1.282 354 A HN 2.436 nan 8.150 nan 0.000 0.404 355 A N 1.101 123.056 122.820 -1.443 0.000 2.276 355 A HA 0.826 5.145 4.320 -0.002 0.000 0.316 355 A C -1.086 175.884 177.584 -1.024 0.000 1.229 355 A CA -0.107 51.134 52.037 -1.326 0.000 0.851 355 A CB -0.162 17.925 19.000 -1.522 0.000 1.165 355 A HN 0.819 nan 8.150 nan 0.000 0.513 356 F N 0.194 119.953 119.950 -0.319 0.000 2.603 356 F HA 0.329 4.858 4.527 0.004 0.000 0.317 356 F C -0.207 175.522 175.800 -0.120 0.000 1.066 356 F CA -0.874 57.019 58.000 -0.178 0.000 0.941 356 F CB 2.031 40.963 39.000 -0.113 0.000 1.291 356 F HN 0.495 nan 8.300 nan 0.000 0.472 357 D N 2.139 122.623 120.400 0.140 0.000 2.508 357 D HA 0.073 4.712 4.640 -0.002 0.000 0.224 357 D C -0.666 175.696 176.300 0.104 0.000 1.171 357 D CA 0.062 54.111 54.000 0.081 0.000 1.006 357 D CB 0.021 40.852 40.800 0.052 0.000 1.073 357 D HN 0.356 nan 8.370 nan 0.000 0.513 358 D N 1.136 121.615 120.400 0.133 0.000 2.424 358 D HA 0.077 4.716 4.640 -0.002 0.000 0.244 358 D C 0.719 177.113 176.300 0.157 0.000 1.134 358 D CA 0.101 54.190 54.000 0.149 0.000 0.881 358 D CB 1.802 42.745 40.800 0.238 0.000 1.191 358 D HN 0.085 nan 8.370 nan 0.000 0.445 359 V N -0.722 119.210 119.914 0.031 0.000 2.680 359 V HA 0.454 4.573 4.120 -0.002 0.000 0.309 359 V C 0.024 175.989 176.094 -0.216 0.000 1.052 359 V CA -1.092 61.178 62.300 -0.051 0.000 0.908 359 V CB 1.817 33.629 31.823 -0.018 0.000 1.001 359 V HN 0.194 nan 8.190 nan 0.000 0.431 360 V N 4.269 123.977 119.914 -0.342 0.000 2.427 360 V HA 0.346 4.465 4.120 -0.002 0.000 0.268 360 V C 1.039 177.023 176.094 -0.185 0.000 1.046 360 V CA 0.391 62.475 62.300 -0.360 0.000 0.970 360 V CB 0.550 32.112 31.823 -0.434 0.000 1.001 360 V HN 1.206 nan 8.190 nan 0.000 0.476 361 S N 3.082 118.691 115.700 -0.151 0.000 2.617 361 S HA 0.159 4.628 4.470 -0.002 0.000 0.259 361 S C 1.116 175.687 174.600 -0.048 0.000 1.301 361 S CA -0.222 57.945 58.200 -0.054 0.000 0.984 361 S CB 0.804 64.031 63.200 0.045 0.000 0.954 361 S HN 0.793 nan 8.310 nan 0.000 0.572 362 E N 0.602 120.795 120.200 -0.012 0.000 2.265 362 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 362 E C 0.830 177.424 176.600 -0.010 0.000 0.996 362 E CA 1.384 57.776 56.400 -0.013 0.000 0.832 362 E CB -0.267 29.431 29.700 -0.003 0.000 0.756 362 E HN 0.817 nan 8.360 nan 0.000 0.491 363 D N -1.254 119.153 120.400 0.011 0.000 2.363 363 D HA 0.007 4.646 4.640 -0.002 0.000 0.226 363 D C 1.245 177.534 176.300 -0.019 0.000 1.020 363 D CA 0.798 54.809 54.000 0.019 0.000 0.892 363 D CB -0.017 40.834 40.800 0.085 0.000 0.900 363 D HN 0.269 nan 8.370 nan 0.000 0.531 364 G N -0.049 108.716 108.800 -0.059 0.000 2.179 364 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.260 364 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.260 364 G C 0.301 175.122 174.900 -0.132 0.000 0.977 364 G CA 0.097 45.145 45.100 -0.086 0.000 0.641 364 G HN 0.503 nan 8.290 nan 0.000 0.533 365 R N -0.836 119.549 120.500 -0.193 0.000 2.720 365 R HA 0.640 4.979 4.340 -0.002 0.000 0.272 365 R C -0.455 175.554 176.300 -0.485 0.000 0.991 365 R CA -0.746 55.159 56.100 -0.325 0.000 1.010 365 R CB 2.074 32.129 30.300 -0.410 0.000 1.141 365 R HN 0.076 nan 8.270 nan 0.000 0.494 366 V N 3.239 122.906 119.914 -0.411 0.000 2.293 366 V HA 0.148 4.267 4.120 -0.002 0.000 0.275 366 V C -0.251 175.691 176.094 -0.254 0.000 1.021 366 V CA -0.693 61.414 62.300 -0.322 0.000 0.815 366 V CB 0.795 32.499 31.823 -0.198 0.000 1.025 366 V HN 0.670 nan 8.190 nan 0.000 0.448 367 H N 4.119 123.174 119.070 -0.026 0.000 2.799 367 H HA 0.149 4.704 4.556 -0.001 0.000 0.225 367 H C 0.162 175.464 175.328 -0.043 0.000 1.904 367 H CA -0.469 55.568 56.048 -0.019 0.000 1.344 367 H CB -0.018 29.730 29.762 -0.024 0.000 1.744 367 H HN 0.746 nan 8.280 nan 0.000 0.542 368 D N 0.844 121.266 120.400 0.036 0.000 2.713 368 D HA -0.046 4.593 4.640 -0.002 0.000 0.229 368 D C 1.223 177.473 176.300 -0.083 0.000 1.136 368 D CA -0.405 53.576 54.000 -0.032 0.000 1.010 368 D CB 0.623 41.423 40.800 0.001 0.000 1.084 368 D HN 0.207 nan 8.370 nan 0.000 0.495 369 Q N 2.015 121.757 119.800 -0.096 0.000 2.167 369 Q HA -0.222 4.117 4.340 -0.002 0.000 0.202 369 Q C 1.337 177.212 176.000 -0.208 0.000 0.970 369 Q CA 1.760 57.485 55.803 -0.130 0.000 0.855 369 Q CB -0.171 28.509 28.738 -0.097 0.000 0.911 369 Q HN 0.473 nan 8.270 nan 0.000 0.438 370 N N 0.006 118.504 118.700 -0.336 0.000 2.149 370 N HA -0.248 4.491 4.740 -0.002 0.000 0.188 370 N C 1.605 176.885 175.510 -0.384 0.000 1.019 370 N CA 1.850 54.565 53.050 -0.559 0.000 0.857 370 N CB -0.595 37.166 38.487 -1.211 0.000 0.997 370 N HN 0.326 nan 8.380 nan 0.000 0.426 371 R N 0.336 120.693 120.500 -0.238 0.000 2.093 371 R HA 0.183 4.522 4.340 -0.002 0.000 0.224 371 R C 2.122 178.428 176.300 0.011 0.000 1.101 371 R CA 0.580 56.751 56.100 0.119 0.000 0.979 371 R CB -0.200 30.201 30.300 0.168 0.000 0.877 371 R HN 0.217 nan 8.270 nan 0.000 0.441 372 I N 1.369 121.823 120.570 -0.193 0.000 2.151 372 I HA -0.325 3.844 4.170 -0.002 0.000 0.243 372 I C 1.621 177.455 176.117 -0.471 0.000 1.080 372 I CA 1.531 62.494 61.300 -0.562 0.000 1.339 372 I CB -0.346 37.275 38.000 -0.632 0.000 1.039 372 I HN 0.217 nan 8.210 nan 0.000 0.409 373 D N -0.142 120.135 120.400 -0.205 0.000 2.097 373 D HA -0.227 4.412 4.640 -0.002 0.000 0.195 373 D C 1.917 178.268 176.300 0.085 0.000 0.989 373 D CA 1.313 55.268 54.000 -0.075 0.000 0.827 373 D CB -0.458 40.324 40.800 -0.030 0.000 0.966 373 D HN 0.340 nan 8.370 nan 0.000 0.456 374 Y N 1.516 121.877 120.300 0.102 0.000 2.070 374 Y HA -0.215 4.337 4.550 0.003 0.000 0.280 374 Y C 2.246 178.370 175.900 0.373 0.000 1.148 374 Y CA 1.536 59.824 58.100 0.313 0.000 1.125 374 Y CB -0.530 38.157 38.460 0.379 0.000 0.975 374 Y HN -0.087 nan 8.280 nan 0.000 0.492 375 L N 0.247 121.761 121.223 0.486 0.000 2.017 375 L HA -0.250 4.089 4.340 -0.002 0.000 0.208 375 L C 2.620 179.716 176.870 0.376 0.000 1.073 375 L CA 2.020 57.132 54.840 0.453 0.000 0.745 375 L CB -0.728 41.547 42.059 0.359 0.000 0.894 375 L HN 0.164 nan 8.230 nan 0.000 0.432 376 K N 0.502 120.975 120.400 0.121 0.000 2.044 376 K HA -0.236 4.083 4.320 -0.002 0.000 0.210 376 K C 2.146 178.886 176.600 0.234 0.000 1.049 376 K CA 1.611 58.069 56.287 0.284 0.000 0.927 376 K CB -0.153 32.425 32.500 0.131 0.000 0.713 376 K HN 0.281 nan 8.250 nan 0.000 0.443 377 A N 0.364 123.269 122.820 0.142 0.000 1.933 377 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 377 A C 1.707 179.306 177.584 0.024 0.000 1.175 377 A CA 1.810 53.872 52.037 0.042 0.000 0.628 377 A CB -0.764 18.199 19.000 -0.062 0.000 0.814 377 A HN 0.487 nan 8.150 nan 0.000 0.444 378 H N -0.670 118.464 119.070 0.106 0.000 2.372 378 H HA 0.144 4.700 4.556 0.000 0.000 0.301 378 H C 1.880 177.351 175.328 0.238 0.000 1.065 378 H CA 1.399 57.548 56.048 0.169 0.000 1.364 378 H CB -0.155 29.734 29.762 0.212 0.000 1.406 378 H HN 0.425 nan 8.280 nan 0.000 0.521 379 I N 0.133 120.906 120.570 0.338 0.000 2.264 379 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 379 I C 2.601 178.960 176.117 0.403 0.000 1.111 379 I CA 1.320 62.772 61.300 0.253 0.000 1.382 379 I CB -0.425 37.711 38.000 0.227 0.000 1.060 379 I HN 0.382 nan 8.210 nan 0.000 0.418 380 G N -0.108 108.870 108.800 0.296 0.000 2.418 380 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 380 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 380 G C 1.592 176.650 174.900 0.263 0.000 1.158 380 G CA 0.299 45.543 45.100 0.240 0.000 0.771 380 G HN 0.274 nan 8.290 nan 0.000 0.545 381 Q N 0.476 120.393 119.800 0.195 0.000 2.119 381 Q HA 0.047 4.386 4.340 -0.002 0.000 0.201 381 Q C 2.969 179.128 176.000 0.265 0.000 0.972 381 Q CA 1.278 57.185 55.803 0.173 0.000 0.847 381 Q CB -0.630 28.167 28.738 0.098 0.000 0.903 381 Q HN 0.445 nan 8.270 nan 0.000 0.433 382 A N 0.010 123.012 122.820 0.304 0.000 1.902 382 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 382 A C 1.887 179.599 177.584 0.213 0.000 1.181 382 A CA 1.315 53.541 52.037 0.315 0.000 0.623 382 A CB -1.103 18.156 19.000 0.431 0.000 0.818 382 A HN 0.537 nan 8.150 nan 0.000 0.443 383 W N 0.901 122.197 121.300 -0.007 0.000 2.335 383 W HA -0.241 4.418 4.660 -0.003 0.000 0.311 383 W C 2.234 178.616 176.519 -0.229 0.000 1.213 383 W CA 2.412 59.500 57.345 -0.429 0.000 1.274 383 W CB -0.119 29.083 29.460 -0.430 0.000 1.148 383 W HN 0.315 nan 8.180 nan 0.000 0.498 384 K N 0.123 120.555 120.400 0.052 0.000 2.020 384 K HA -0.252 4.067 4.320 -0.002 0.000 0.212 384 K C 2.236 178.794 176.600 -0.069 0.000 1.050 384 K CA 2.204 58.453 56.287 -0.064 0.000 0.929 384 K CB -0.725 31.807 32.500 0.054 0.000 0.714 384 K HN 0.145 nan 8.250 nan 0.000 0.443 385 A N 1.255 124.146 122.820 0.118 0.000 1.917 385 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 385 A C 2.134 179.630 177.584 -0.147 0.000 1.182 385 A CA 1.921 53.958 52.037 -0.001 0.000 0.633 385 A CB -0.736 18.245 19.000 -0.032 0.000 0.819 385 A HN 0.418 nan 8.150 nan 0.000 0.448 386 I N -0.477 119.948 120.570 -0.241 0.000 2.226 386 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 386 I C 2.526 178.402 176.117 -0.402 0.000 1.100 386 I CA 1.288 62.393 61.300 -0.325 0.000 1.374 386 I CB -0.362 37.369 38.000 -0.449 0.000 1.057 386 I HN 0.337 nan 8.210 nan 0.000 0.413 387 Q N 0.682 120.127 119.800 -0.592 0.000 2.226 387 Q HA -0.177 4.162 4.340 -0.002 0.000 0.204 387 Q C 1.369 177.190 176.000 -0.299 0.000 0.975 387 Q CA 1.286 56.754 55.803 -0.558 0.000 0.866 387 Q CB -0.403 27.840 28.738 -0.826 0.000 0.915 387 Q HN 0.602 nan 8.270 nan 0.000 0.440 388 E N -0.657 119.415 120.200 -0.215 0.000 2.419 388 E HA 0.241 4.590 4.350 -0.002 0.000 0.190 388 E C 0.358 176.884 176.600 -0.125 0.000 1.040 388 E CA 0.241 56.566 56.400 -0.125 0.000 0.900 388 E CB 0.293 29.966 29.700 -0.045 0.000 1.054 388 E HN 0.450 nan 8.360 nan 0.000 0.462 389 G N 0.676 109.389 108.800 -0.145 0.000 2.159 389 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.227 389 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.227 389 G C 0.297 175.131 174.900 -0.110 0.000 0.986 389 G CA -0.120 44.909 45.100 -0.118 0.000 0.651 389 G HN 0.167 nan 8.290 nan 0.000 0.523 390 V N 2.540 122.380 119.914 -0.123 0.000 2.508 390 V HA 0.353 4.472 4.120 -0.002 0.000 0.281 390 V C -0.839 175.208 176.094 -0.077 0.000 1.041 390 V CA -0.583 61.652 62.300 -0.107 0.000 1.016 390 V CB 1.300 33.050 31.823 -0.121 0.000 0.984 390 V HN 0.235 nan 8.190 nan 0.000 0.478 391 P HA 0.102 nan 4.420 nan 0.000 0.225 391 P C -0.391 176.875 177.300 -0.056 0.000 1.768 391 P CA -0.328 62.745 63.100 -0.046 0.000 0.943 391 P CB 0.121 31.803 31.700 -0.030 0.000 1.936 392 L N 1.698 122.908 121.223 -0.021 0.000 2.369 392 L HA 0.127 4.466 4.340 -0.002 0.000 0.279 392 L C 1.153 178.016 176.870 -0.010 0.000 1.108 392 L CA 0.661 55.504 54.840 0.005 0.000 0.852 392 L CB 0.469 42.626 42.059 0.164 0.000 1.169 392 L HN -0.122 nan 8.230 nan 0.000 0.452 393 K N 3.983 124.125 120.400 -0.429 0.000 2.353 393 K HA 0.474 4.793 4.320 -0.002 0.000 0.195 393 K C 0.439 176.448 176.600 -0.985 0.000 1.031 393 K CA 0.476 56.407 56.287 -0.593 0.000 1.079 393 K CB 0.856 32.883 32.500 -0.789 0.000 0.857 393 K HN 0.751 nan 8.250 nan 0.000 0.535 394 G N 0.284 108.456 108.800 -1.047 0.000 2.523 394 G HA2 0.403 4.362 3.960 -0.002 0.000 0.291 394 G HA3 0.403 4.362 3.960 -0.002 0.000 0.291 394 G C -2.328 172.317 174.900 -0.425 0.000 1.450 394 G CA -0.643 43.793 45.100 -1.106 0.000 0.790 394 G HN 0.015 nan 8.290 nan 0.000 0.496 395 Y N 0.087 120.043 120.300 -0.573 0.000 2.401 395 Y HA 0.715 5.264 4.550 -0.000 0.000 0.330 395 Y C -2.017 173.841 175.900 -0.070 0.000 1.071 395 Y CA -1.477 56.599 58.100 -0.040 0.000 1.049 395 Y CB 1.552 40.112 38.460 0.167 0.000 1.239 395 Y HN 0.453 nan 8.280 nan 0.000 0.437 396 F N 5.725 125.468 119.950 -0.346 0.000 2.449 396 F HA 0.541 5.066 4.527 -0.002 0.000 0.342 396 F C -0.426 175.193 175.800 -0.303 0.000 1.127 396 F CA -1.156 56.732 58.000 -0.186 0.000 0.975 396 F CB 1.645 40.571 39.000 -0.124 0.000 1.146 396 F HN 0.215 nan 8.300 nan 0.000 0.444 397 V N 3.898 123.809 119.914 -0.005 0.000 2.508 397 V HA -0.049 4.070 4.120 -0.002 0.000 0.281 397 V C -0.280 175.893 176.094 0.132 0.000 1.041 397 V CA -0.584 61.700 62.300 -0.027 0.000 1.016 397 V CB 0.667 32.368 31.823 -0.203 0.000 0.984 397 V HN 0.731 nan 8.190 nan 0.000 0.478 398 W N 5.861 127.191 121.300 0.051 0.000 2.332 398 W HA 0.545 5.198 4.660 -0.012 0.000 0.306 398 W C -0.065 176.558 176.519 0.175 0.000 1.149 398 W CA -0.061 57.343 57.345 0.099 0.000 1.271 398 W CB 1.533 31.065 29.460 0.120 0.000 1.243 398 W HN 0.603 nan 8.180 nan 0.000 0.459 399 S N 4.348 119.874 115.700 -0.289 0.000 2.632 399 S HA 0.278 4.747 4.470 -0.002 0.000 0.289 399 S C 0.504 174.922 174.600 -0.304 0.000 1.115 399 S CA -0.738 57.018 58.200 -0.741 0.000 0.889 399 S CB 1.511 63.895 63.200 -1.360 0.000 1.116 399 S HN 0.526 nan 8.310 nan 0.000 0.486 400 L N 3.053 124.133 121.223 -0.239 0.000 1.997 400 L HA 0.170 4.509 4.340 -0.002 0.000 0.216 400 L C -0.076 176.709 176.870 -0.142 0.000 1.074 400 L CA 2.108 56.873 54.840 -0.125 0.000 0.763 400 L CB -0.561 41.438 42.059 -0.100 0.000 0.890 400 L HN 0.656 nan 8.230 nan 0.000 0.434 401 L N -0.468 120.637 121.223 -0.198 0.000 2.354 401 L HA 0.377 4.716 4.340 -0.002 0.000 0.269 401 L C -0.524 176.268 176.870 -0.130 0.000 1.005 401 L CA -1.250 53.503 54.840 -0.146 0.000 0.819 401 L CB 1.325 43.313 42.059 -0.119 0.000 1.311 401 L HN -0.145 nan 8.230 nan 0.000 0.423 402 D N 2.009 122.350 120.400 -0.099 0.000 2.472 402 D HA 0.177 4.816 4.640 -0.002 0.000 0.237 402 D C -0.483 175.879 176.300 0.103 0.000 1.141 402 D CA 0.669 54.654 54.000 -0.026 0.000 0.875 402 D CB 0.521 41.219 40.800 -0.170 0.000 1.192 402 D HN 0.670 nan 8.370 nan 0.000 0.450 403 N N -0.600 118.224 118.700 0.205 0.000 3.277 403 N HA 0.248 4.987 4.740 -0.002 0.000 0.278 403 N C -1.349 174.267 175.510 0.176 0.000 1.544 403 N CA -0.940 52.255 53.050 0.243 0.000 0.869 403 N CB 0.221 38.731 38.487 0.038 0.000 1.584 403 N HN 0.214 nan 8.380 nan 0.000 0.564 404 F N 0.828 120.670 119.950 -0.179 0.000 2.506 404 F HA 0.241 4.801 4.527 0.054 0.000 0.369 404 F C 0.644 176.043 175.800 -0.668 0.000 1.114 404 F CA -0.181 57.390 58.000 -0.716 0.000 1.121 404 F CB 0.444 39.010 39.000 -0.723 0.000 1.104 404 F HN 0.638 nan 8.300 nan 0.000 0.564 405 E N 7.580 127.260 120.200 -0.866 0.000 2.232 405 E HA 0.182 4.531 4.350 -0.002 0.000 0.296 405 E C -0.296 175.875 176.600 -0.714 0.000 1.372 405 E CA -0.125 55.886 56.400 -0.649 0.000 1.527 405 E CB -0.489 29.102 29.700 -0.181 0.000 1.424 405 E HN 0.724 nan 8.360 nan 0.000 0.485 406 W N 0.953 121.693 121.300 -0.933 0.000 1.806 406 W HA -0.467 4.177 4.660 -0.026 0.000 0.271 406 W C 1.763 178.040 176.519 -0.403 0.000 1.063 406 W CA 0.735 57.643 57.345 -0.728 0.000 1.018 406 W CB -1.596 27.618 29.460 -0.411 0.000 0.880 406 W HN 0.325 nan 8.180 nan 0.000 0.554 407 A N 0.143 123.235 122.820 0.454 0.000 2.178 407 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 407 A C 1.571 179.231 177.584 0.126 0.000 1.157 407 A CA 1.898 54.185 52.037 0.417 0.000 0.689 407 A CB -0.562 18.782 19.000 0.572 0.000 0.787 407 A HN 0.468 nan 8.150 nan 0.000 0.465 408 E N -0.529 119.664 120.200 -0.011 0.000 2.478 408 E HA 0.201 4.550 4.350 -0.002 0.000 0.194 408 E C 1.505 177.970 176.600 -0.225 0.000 1.045 408 E CA 0.561 56.909 56.400 -0.088 0.000 0.868 408 E CB -0.468 29.183 29.700 -0.082 0.000 0.885 408 E HN 0.623 nan 8.360 nan 0.000 0.505 409 G N 1.468 109.975 108.800 -0.488 0.000 2.574 409 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.282 409 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.282 409 G C 0.433 174.924 174.900 -0.682 0.000 1.257 409 G CA 0.533 45.208 45.100 -0.709 0.000 0.956 409 G HN 0.318 nan 8.290 nan 0.000 0.560 410 Y N 1.787 122.001 120.300 -0.144 0.000 2.578 410 Y HA 0.193 4.761 4.550 0.029 0.000 0.297 410 Y C 3.001 178.869 175.900 -0.054 0.000 1.176 410 Y CA 1.318 59.334 58.100 -0.140 0.000 1.315 410 Y CB -0.148 38.111 38.460 -0.334 0.000 1.031 410 Y HN 0.598 nan 8.280 nan 0.000 0.524 411 S N -0.941 114.760 115.700 0.002 0.000 2.515 411 S HA -0.019 4.450 4.470 -0.002 0.000 0.231 411 S C 0.518 175.098 174.600 -0.034 0.000 0.987 411 S CA 0.329 58.531 58.200 0.003 0.000 0.936 411 S CB -0.065 63.121 63.200 -0.024 0.000 0.766 411 S HN -0.017 nan 8.310 nan 0.000 0.528 412 K N 1.991 122.359 120.400 -0.054 0.000 2.394 412 K HA 0.413 4.732 4.320 -0.002 0.000 0.260 412 K C -0.944 175.641 176.600 -0.025 0.000 0.967 412 K CA -0.155 56.069 56.287 -0.104 0.000 0.855 412 K CB 1.582 34.002 32.500 -0.132 0.000 1.101 412 K HN 0.263 nan 8.250 nan 0.000 0.433 413 R N 2.574 123.013 120.500 -0.102 0.000 2.215 413 R HA 0.327 4.666 4.340 -0.002 0.000 0.336 413 R C 0.135 176.363 176.300 -0.119 0.000 0.996 413 R CA -0.224 55.856 56.100 -0.034 0.000 0.847 413 R CB 0.431 30.707 30.300 -0.039 0.000 1.127 413 R HN 0.490 nan 8.270 nan 0.000 0.465 414 F N 0.319 120.262 119.950 -0.011 0.000 2.678 414 F HA 0.228 4.744 4.527 -0.019 0.000 0.305 414 F C 1.647 177.427 175.800 -0.034 0.000 1.090 414 F CA -0.328 57.686 58.000 0.024 0.000 1.272 414 F CB 0.823 39.941 39.000 0.197 0.000 1.060 414 F HN 0.601 nan 8.300 nan 0.000 0.576 415 G N 0.949 109.799 108.800 0.083 0.000 2.594 415 G HA2 0.280 4.239 3.960 -0.002 0.000 0.243 415 G HA3 0.280 4.239 3.960 -0.002 0.000 0.243 415 G C 0.953 175.866 174.900 0.023 0.000 1.229 415 G CA -0.352 44.744 45.100 -0.008 0.000 0.843 415 G HN 0.412 nan 8.290 nan 0.000 0.578 416 I N -1.849 118.720 120.570 -0.000 0.000 3.883 416 I HA 0.339 4.508 4.170 -0.002 0.000 0.326 416 I C -0.391 175.711 176.117 -0.026 0.000 1.283 416 I CA -0.157 61.153 61.300 0.017 0.000 1.161 416 I CB 0.253 38.278 38.000 0.041 0.000 1.012 416 I HN 0.005 nan 8.210 nan 0.000 0.421 417 V N 1.282 121.174 119.914 -0.037 0.000 2.483 417 V HA 0.297 4.416 4.120 -0.002 0.000 0.297 417 V C -0.940 175.143 176.094 -0.018 0.000 1.027 417 V CA -0.691 61.581 62.300 -0.047 0.000 0.855 417 V CB 1.522 33.300 31.823 -0.075 0.000 0.995 417 V HN 0.189 nan 8.190 nan 0.000 0.424 418 Y N 4.805 125.033 120.300 -0.120 0.000 2.359 418 Y HA 0.516 5.069 4.550 0.004 0.000 0.330 418 Y C -0.101 175.688 175.900 -0.186 0.000 1.143 418 Y CA 0.053 58.072 58.100 -0.135 0.000 1.318 418 Y CB 1.278 39.666 38.460 -0.120 0.000 1.234 418 Y HN 0.413 nan 8.280 nan 0.000 0.522 419 V N 6.543 126.088 119.914 -0.614 0.000 2.409 419 V HA 0.145 4.264 4.120 -0.002 0.000 0.291 419 V C -0.597 174.964 176.094 -0.889 0.000 1.020 419 V CA -1.046 60.885 62.300 -0.614 0.000 0.848 419 V CB 1.424 32.840 31.823 -0.679 0.000 0.990 419 V HN 0.708 nan 8.190 nan 0.000 0.430 420 D N 3.585 123.784 120.400 -0.336 0.000 2.365 420 D HA 0.157 4.796 4.640 -0.002 0.000 0.237 420 D C 0.373 176.533 176.300 -0.233 0.000 1.190 420 D CA -0.090 53.811 54.000 -0.165 0.000 0.867 420 D CB 0.941 41.784 40.800 0.072 0.000 1.050 420 D HN 0.497 nan 8.370 nan 0.000 0.491 421 Y N 1.553 121.789 120.300 -0.106 0.000 2.509 421 Y HA -0.136 4.421 4.550 0.012 0.000 0.293 421 Y C 2.608 178.445 175.900 -0.104 0.000 1.133 421 Y CA 0.875 58.885 58.100 -0.151 0.000 1.283 421 Y CB -0.199 38.109 38.460 -0.252 0.000 1.001 421 Y HN 0.431 nan 8.280 nan 0.000 0.555 422 S N -1.574 114.163 115.700 0.063 0.000 2.436 422 S HA -0.105 4.364 4.470 -0.002 0.000 0.228 422 S C 1.715 176.324 174.600 0.014 0.000 1.014 422 S CA 1.267 59.487 58.200 0.033 0.000 0.950 422 S CB -0.730 62.489 63.200 0.032 0.000 0.784 422 S HN 0.493 nan 8.310 nan 0.000 0.504 423 T N -3.325 111.231 114.554 0.004 0.000 3.003 423 T HA 0.270 4.619 4.350 -0.002 0.000 0.261 423 T C 0.476 175.166 174.700 -0.016 0.000 1.003 423 T CA 0.030 62.127 62.100 -0.006 0.000 0.917 423 T CB 0.030 68.893 68.868 -0.007 0.000 1.084 423 T HN 0.136 nan 8.240 nan 0.000 0.522 424 Q N 0.224 120.008 119.800 -0.026 0.000 2.452 424 Q HA -0.172 4.167 4.340 -0.002 0.000 0.248 424 Q C 0.036 176.003 176.000 -0.056 0.000 0.874 424 Q CA 0.942 56.719 55.803 -0.043 0.000 1.208 424 Q CB -1.718 27.011 28.738 -0.014 0.000 1.569 424 Q HN 0.767 nan 8.270 nan 0.000 0.579 425 K N 1.166 121.538 120.400 -0.047 0.000 2.401 425 K HA 0.240 4.559 4.320 -0.002 0.000 0.278 425 K C -0.180 176.398 176.600 -0.036 0.000 1.018 425 K CA -0.039 56.228 56.287 -0.034 0.000 0.981 425 K CB 0.524 33.015 32.500 -0.015 0.000 0.933 425 K HN -0.086 nan 8.250 nan 0.000 0.477 426 R N 3.639 124.119 120.500 -0.034 0.000 2.346 426 R HA 0.418 4.757 4.340 -0.002 0.000 0.311 426 R C -0.725 175.570 176.300 -0.008 0.000 0.983 426 R CA -0.246 55.836 56.100 -0.030 0.000 0.880 426 R CB 0.926 31.197 30.300 -0.049 0.000 1.100 426 R HN 0.521 nan 8.270 nan 0.000 0.453 427 I N 3.195 123.779 120.570 0.023 0.000 2.411 427 I HA 0.235 4.404 4.170 -0.002 0.000 0.284 427 I C -0.435 175.657 176.117 -0.042 0.000 1.012 427 I CA -1.134 60.162 61.300 -0.008 0.000 1.119 427 I CB 1.907 39.881 38.000 -0.043 0.000 1.261 427 I HN 0.220 nan 8.210 nan 0.000 0.448 428 V N 7.035 126.880 119.914 -0.115 0.000 2.540 428 V HA 0.002 4.121 4.120 -0.002 0.000 0.297 428 V C 0.722 176.635 176.094 -0.301 0.000 1.024 428 V CA -0.041 62.082 62.300 -0.295 0.000 1.105 428 V CB -0.215 31.241 31.823 -0.612 0.000 0.938 428 V HN 0.665 nan 8.190 nan 0.000 0.482 429 K N 3.268 123.544 120.400 -0.206 0.000 2.107 429 K HA 0.205 4.524 4.320 -0.002 0.000 0.251 429 K C 0.624 177.189 176.600 -0.058 0.000 1.012 429 K CA -0.740 55.492 56.287 -0.093 0.000 0.920 429 K CB 0.518 33.014 32.500 -0.007 0.000 1.033 429 K HN 0.502 nan 8.250 nan 0.000 0.478 430 D N 0.616 121.065 120.400 0.081 0.000 2.158 430 D HA -0.182 4.457 4.640 -0.002 0.000 0.197 430 D C 1.915 178.360 176.300 0.242 0.000 0.995 430 D CA 1.860 56.000 54.000 0.234 0.000 0.846 430 D CB -0.261 40.666 40.800 0.213 0.000 0.941 430 D HN 0.572 nan 8.370 nan 0.000 0.456 431 S N -0.421 115.372 115.700 0.155 0.000 2.382 431 S HA -0.083 4.386 4.470 -0.002 0.000 0.228 431 S C 2.249 177.038 174.600 0.314 0.000 1.027 431 S CA 1.277 59.608 58.200 0.219 0.000 0.991 431 S CB -0.876 62.398 63.200 0.123 0.000 0.823 431 S HN 0.271 nan 8.310 nan 0.000 0.469 432 G N 0.185 109.059 108.800 0.124 0.000 2.402 432 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.216 432 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.216 432 G C 1.195 176.155 174.900 0.101 0.000 1.162 432 G CA 0.804 45.945 45.100 0.068 0.000 0.777 432 G HN 0.557 nan 8.290 nan 0.000 0.539 433 Y N -0.917 119.491 120.300 0.179 0.000 2.200 433 Y HA -0.008 4.542 4.550 0.000 0.000 0.290 433 Y C 2.454 178.441 175.900 0.144 0.000 1.137 433 Y CA 0.410 58.584 58.100 0.123 0.000 1.163 433 Y CB -0.824 37.697 38.460 0.101 0.000 0.988 433 Y HN 0.401 nan 8.280 nan 0.000 0.518 434 W N -0.429 120.996 121.300 0.208 0.000 2.335 434 W HA -0.345 4.314 4.660 -0.001 0.000 0.311 434 W C 2.352 178.936 176.519 0.109 0.000 1.213 434 W CA 2.162 59.586 57.345 0.132 0.000 1.274 434 W CB -0.990 28.548 29.460 0.130 0.000 1.148 434 W HN 0.164 nan 8.180 nan 0.000 0.498 435 Y N 1.008 121.401 120.300 0.155 0.000 2.224 435 Y HA -0.222 4.329 4.550 0.001 0.000 0.289 435 Y C 2.826 178.538 175.900 -0.314 0.000 1.146 435 Y CA 2.117 60.120 58.100 -0.161 0.000 1.182 435 Y CB -1.228 37.331 38.460 0.165 0.000 0.983 435 Y HN 0.020 nan 8.280 nan 0.000 0.524 436 S N -0.131 115.469 115.700 -0.167 0.000 2.383 436 S HA -0.249 4.220 4.470 -0.002 0.000 0.229 436 S C 1.998 176.385 174.600 -0.354 0.000 1.030 436 S CA 1.807 59.859 58.200 -0.246 0.000 1.002 436 S CB -0.570 62.609 63.200 -0.035 0.000 0.829 436 S HN 0.680 nan 8.310 nan 0.000 0.467 437 N N 0.401 118.888 118.700 -0.354 0.000 2.250 437 N HA -0.009 4.730 4.740 -0.002 0.000 0.181 437 N C 1.543 176.725 175.510 -0.546 0.000 1.017 437 N CA 1.340 54.170 53.050 -0.366 0.000 0.866 437 N CB -0.359 37.953 38.487 -0.292 0.000 0.985 437 N HN 0.240 nan 8.380 nan 0.000 0.429 438 V N 0.000 119.421 119.914 -0.821 0.000 2.287 438 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 438 V C 2.271 177.702 176.094 -1.104 0.000 1.053 438 V CA 1.593 63.293 62.300 -1.000 0.000 1.027 438 V CB -0.611 30.450 31.823 -1.270 0.000 0.646 438 V HN 0.180 nan 8.190 nan 0.000 0.447 439 V N 0.064 119.268 119.914 -1.184 0.000 2.295 439 V HA -0.306 3.813 4.120 -0.002 0.000 0.246 439 V C 2.416 178.194 176.094 -0.526 0.000 1.049 439 V CA 2.434 64.078 62.300 -1.093 0.000 1.024 439 V CB -0.767 30.573 31.823 -0.804 0.000 0.648 439 V HN 0.612 nan 8.190 nan 0.000 0.447 440 K N 0.552 120.718 120.400 -0.390 0.000 2.044 440 K HA -0.241 4.078 4.320 -0.002 0.000 0.210 440 K C 1.772 178.263 176.600 -0.180 0.000 1.049 440 K CA 2.153 58.308 56.287 -0.219 0.000 0.927 440 K CB -0.224 32.165 32.500 -0.186 0.000 0.713 440 K HN 0.423 nan 8.250 nan 0.000 0.443 441 N N 1.200 119.755 118.700 -0.242 0.000 2.515 441 N HA -0.110 4.629 4.740 -0.002 0.000 0.185 441 N C -0.048 175.403 175.510 -0.100 0.000 1.109 441 N CA 0.691 53.642 53.050 -0.166 0.000 0.903 441 N CB -0.344 38.024 38.487 -0.199 0.000 0.969 441 N HN 0.329 nan 8.380 nan 0.000 0.450 442 N N -0.293 118.331 118.700 -0.126 0.000 2.725 442 N HA -0.174 4.565 4.740 -0.002 0.000 0.249 442 N C 0.009 175.654 175.510 0.226 0.000 1.103 442 N CA 1.158 54.294 53.050 0.143 0.000 0.707 442 N CB -1.092 37.557 38.487 0.270 0.000 1.043 442 N HN 0.520 nan 8.380 nan 0.000 0.553 443 G N -2.211 106.536 108.800 -0.090 0.000 2.345 443 G HA2 0.316 4.275 3.960 -0.002 0.000 0.285 443 G HA3 0.316 4.275 3.960 -0.002 0.000 0.285 443 G C -1.417 173.385 174.900 -0.162 0.000 1.297 443 G CA -0.477 44.656 45.100 0.055 0.000 0.875 443 G HN 0.249 nan 8.290 nan 0.000 0.506 444 L N 0.789 121.974 121.223 -0.064 0.000 2.343 444 L HA 0.553 4.892 4.340 -0.002 0.000 0.275 444 L C 1.408 178.204 176.870 -0.124 0.000 1.056 444 L CA -0.478 54.299 54.840 -0.104 0.000 0.804 444 L CB 1.687 43.734 42.059 -0.020 0.000 1.203 444 L HN 1.043 nan 8.230 nan 0.000 0.440 445 E N -0.552 119.592 120.200 -0.093 0.000 2.406 445 E HA 0.171 4.520 4.350 -0.002 0.000 0.204 445 E C -0.519 176.046 176.600 -0.058 0.000 0.820 445 E CA -0.317 56.032 56.400 -0.085 0.000 1.136 445 E CB 0.676 30.327 29.700 -0.081 0.000 1.129 445 E HN 0.535 nan 8.360 nan 0.000 0.530 446 D N 0.000 120.391 120.400 -0.015 0.000 6.856 446 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 446 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 446 D CB 0.000 40.810 40.800 0.017 0.000 0.688 446 D HN 0.000 nan 8.370 nan 0.000 0.683