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 2j7c_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEX XXXIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDXXAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.879 176.094 -0.359 0.000 1.182 3 V CA 0.000 62.185 62.300 -0.191 0.000 1.235 3 V CB 0.000 31.754 31.823 -0.115 0.000 1.184 4 K N 2.331 122.430 120.400 -0.502 0.000 2.499 4 K HA 0.490 4.821 4.320 0.018 0.000 0.215 4 K C -0.529 175.826 176.600 -0.408 0.000 1.041 4 K CA -0.529 55.138 56.287 -1.035 0.000 1.031 4 K CB 1.400 32.927 32.500 -1.622 0.000 1.479 4 K HN 0.611 nan 8.250 nan 0.000 0.518 5 K N 1.729 122.113 120.400 -0.027 0.000 2.174 5 K HA 0.280 4.611 4.320 0.018 0.000 0.275 5 K C -0.317 176.511 176.600 0.380 0.000 1.015 5 K CA -0.358 56.060 56.287 0.219 0.000 0.933 5 K CB 0.636 33.222 32.500 0.144 0.000 1.025 5 K HN 0.117 nan 8.250 nan 0.000 0.463 6 F N 2.400 122.444 119.950 0.157 0.000 2.380 6 F HA 0.305 4.843 4.527 0.018 0.000 0.319 6 F C -1.574 174.231 175.800 0.007 0.000 1.113 6 F CA -2.227 55.767 58.000 -0.010 0.000 1.056 6 F CB 0.047 38.802 39.000 -0.408 0.000 1.289 6 F HN 0.374 nan 8.300 nan 0.000 0.515 7 P HA 0.004 nan 4.420 nan 0.000 0.268 7 P C -0.926 176.488 177.300 0.190 0.000 1.208 7 P CA -0.219 62.957 63.100 0.127 0.000 0.777 7 P CB 0.379 32.151 31.700 0.119 0.000 0.875 8 E N 1.416 121.699 120.200 0.139 0.000 2.529 8 E HA 0.228 4.589 4.350 0.018 0.000 0.259 8 E C 1.297 177.985 176.600 0.146 0.000 0.966 8 E CA 1.535 58.016 56.400 0.135 0.000 0.937 8 E CB -0.707 29.049 29.700 0.093 0.000 0.923 8 E HN 0.703 nan 8.360 nan 0.000 0.468 9 G N 3.726 112.617 108.800 0.152 0.000 2.184 9 G HA2 -0.340 3.631 3.960 0.018 0.000 0.264 9 G HA3 -0.340 3.631 3.960 0.018 0.000 0.264 9 G C 0.164 175.138 174.900 0.123 0.000 0.975 9 G CA 0.025 45.201 45.100 0.127 0.000 0.642 9 G HN 0.581 nan 8.290 nan 0.000 0.536 10 F N 0.621 120.563 119.950 -0.013 0.000 2.608 10 F HA 0.430 4.968 4.527 0.017 0.000 0.380 10 F C 0.603 176.236 175.800 -0.278 0.000 1.083 10 F CA -0.477 57.428 58.000 -0.159 0.000 1.266 10 F CB 0.430 39.318 39.000 -0.187 0.000 1.076 10 F HN 0.014 nan 8.300 nan 0.000 0.574 11 L N 8.027 128.751 121.223 -0.832 0.000 2.270 11 L HA 0.209 4.560 4.340 0.018 0.000 0.286 11 L C -1.335 175.063 176.870 -0.786 0.000 1.059 11 L CA -0.454 54.050 54.840 -0.559 0.000 0.839 11 L CB -0.238 41.610 42.059 -0.351 0.000 1.221 11 L HN 0.516 nan 8.230 nan 0.000 0.431 12 W N 4.226 125.376 121.300 -0.250 0.000 2.345 12 W HA 0.594 5.264 4.660 0.016 0.000 0.308 12 W C 0.838 177.184 176.519 -0.287 0.000 1.273 12 W CA -0.255 56.986 57.345 -0.173 0.000 1.243 12 W CB 1.208 30.581 29.460 -0.145 0.000 1.260 12 W HN 0.656 nan 8.180 nan 0.000 0.509 13 G N 1.183 109.842 108.800 -0.235 0.000 2.730 13 G HA2 0.742 4.713 3.960 0.018 0.000 0.289 13 G HA3 0.742 4.713 3.960 0.018 0.000 0.289 13 G C -1.248 173.730 174.900 0.130 0.000 1.341 13 G CA -0.964 43.916 45.100 -0.366 0.000 0.932 13 G HN 0.598 nan 8.290 nan 0.000 0.481 14 V N -3.010 117.093 119.914 0.315 0.000 2.914 14 V HA 0.971 5.102 4.120 0.018 0.000 0.314 14 V C -0.054 176.321 176.094 0.469 0.000 1.084 14 V CA -0.861 61.632 62.300 0.322 0.000 0.963 14 V CB 1.329 33.278 31.823 0.209 0.000 1.025 14 V HN 1.684 nan 8.190 nan 0.000 0.432 15 A N 2.162 125.139 122.820 0.262 0.000 2.401 15 A HA 1.029 5.360 4.320 0.018 0.000 0.310 15 A C -0.059 177.425 177.584 -0.167 0.000 1.075 15 A CA 0.001 52.146 52.037 0.180 0.000 0.746 15 A CB 1.902 21.093 19.000 0.320 0.000 1.277 15 A HN 1.858 nan 8.150 nan 0.000 0.425 16 T N -1.893 112.611 114.554 -0.083 0.000 2.778 16 T HA 0.899 5.259 4.350 0.018 0.000 0.293 16 T C -0.453 174.252 174.700 0.009 0.000 1.144 16 T CA -0.199 61.754 62.100 -0.245 0.000 1.010 16 T CB 1.565 70.379 68.868 -0.091 0.000 1.325 16 T HN 2.186 nan 8.240 nan 0.000 0.515 17 A N 0.455 123.252 122.820 -0.038 0.000 2.486 17 A HA 0.717 5.048 4.320 0.018 0.000 0.300 17 A C 1.140 178.724 177.584 -0.000 0.000 1.048 17 A CA -0.125 51.812 52.037 -0.166 0.000 0.696 17 A CB 1.381 19.954 19.000 -0.712 0.000 1.278 17 A HN 1.473 nan 8.150 nan 0.000 0.405 18 S N 1.268 117.053 115.700 0.142 0.000 2.369 18 S HA -0.315 4.166 4.470 0.018 0.000 0.225 18 S C 1.691 176.411 174.600 0.199 0.000 1.043 18 S CA 2.257 60.627 58.200 0.285 0.000 1.074 18 S CB -0.922 62.528 63.200 0.416 0.000 0.962 18 S HN 1.035 nan 8.310 nan 0.000 0.433 19 Y N 2.591 122.945 120.300 0.090 0.000 2.293 19 Y HA -0.025 4.527 4.550 0.003 0.000 0.291 19 Y C 2.665 178.451 175.900 -0.190 0.000 1.137 19 Y CA 1.618 59.721 58.100 0.004 0.000 1.202 19 Y CB -0.454 38.074 38.460 0.114 0.000 0.990 19 Y HN 0.377 nan 8.280 nan 0.000 0.537 20 Q N -0.429 119.219 119.800 -0.252 0.000 2.224 20 Q HA -0.074 4.277 4.340 0.018 0.000 0.203 20 Q C 1.939 177.855 176.000 -0.140 0.000 0.970 20 Q CA 1.825 57.441 55.803 -0.311 0.000 0.865 20 Q CB 0.017 28.528 28.738 -0.379 0.000 0.922 20 Q HN 0.769 nan 8.270 nan 0.000 0.445 21 I N -4.297 116.223 120.570 -0.083 0.000 4.433 21 I HA 0.147 4.327 4.170 0.018 0.000 0.322 21 I C 1.512 177.686 176.117 0.096 0.000 1.284 21 I CA 0.039 61.342 61.300 0.004 0.000 1.269 21 I CB 0.186 38.144 38.000 -0.069 0.000 1.219 21 I HN -0.126 nan 8.210 nan 0.000 0.436 22 E N 2.420 122.682 120.200 0.102 0.000 2.047 22 E HA 0.151 4.512 4.350 0.018 0.000 0.191 22 E C 1.425 178.077 176.600 0.087 0.000 0.987 22 E CA 0.985 57.511 56.400 0.209 0.000 0.799 22 E CB -0.265 29.572 29.700 0.228 0.000 0.752 22 E HN 0.651 nan 8.360 nan 0.000 0.449 23 G N 0.574 109.326 108.800 -0.080 0.000 2.692 23 G HA2 -0.342 3.629 3.960 0.018 0.000 0.248 23 G HA3 -0.342 3.629 3.960 0.018 0.000 0.248 23 G C 0.118 174.912 174.900 -0.176 0.000 1.340 23 G CA -0.137 44.889 45.100 -0.123 0.000 0.896 23 G HN 0.317 nan 8.290 nan 0.000 0.570 24 S N -0.217 115.372 115.700 -0.184 0.000 3.550 24 S HA -0.166 4.315 4.470 0.018 0.000 0.372 24 S C -0.404 173.964 174.600 -0.386 0.000 0.966 24 S CA 1.367 59.375 58.200 -0.319 0.000 1.229 24 S CB -0.785 62.115 63.200 -0.500 0.000 0.917 24 S HN 0.994 nan 8.310 nan 0.000 0.496 25 P HA -0.038 nan 4.420 nan 0.000 0.222 25 P C 0.776 177.952 177.300 -0.208 0.000 1.147 25 P CA 0.969 63.990 63.100 -0.130 0.000 0.790 25 P CB 0.034 31.759 31.700 0.040 0.000 0.780 26 L N -1.922 119.154 121.223 -0.244 0.000 2.959 26 L HA 0.379 4.730 4.340 0.018 0.000 0.259 26 L C 1.028 177.780 176.870 -0.196 0.000 1.185 26 L CA -0.623 54.083 54.840 -0.223 0.000 0.998 26 L CB 0.056 41.974 42.059 -0.236 0.000 1.337 26 L HN -0.187 nan 8.230 nan 0.000 0.555 27 A N -0.191 122.459 122.820 -0.282 0.000 2.386 27 A HA 0.229 4.560 4.320 0.018 0.000 0.248 27 A C 0.411 177.902 177.584 -0.154 0.000 1.082 27 A CA -0.098 51.789 52.037 -0.249 0.000 0.789 27 A CB 0.058 18.802 19.000 -0.426 0.000 1.025 27 A HN 0.493 nan 8.150 nan 0.000 0.490 28 D N 0.375 120.748 120.400 -0.045 0.000 2.689 28 D HA -0.189 4.461 4.640 0.018 0.000 0.237 28 D C 1.019 177.329 176.300 0.016 0.000 1.148 28 D CA 2.278 56.291 54.000 0.022 0.000 0.656 28 D CB -1.558 39.303 40.800 0.103 0.000 1.050 28 D HN 1.915 nan 8.370 nan 0.000 0.426 29 G N -1.238 107.557 108.800 -0.009 0.000 2.168 29 G HA2 -0.192 3.778 3.960 0.018 0.000 0.263 29 G HA3 -0.192 3.778 3.960 0.018 0.000 0.263 29 G C 0.612 175.511 174.900 -0.002 0.000 0.977 29 G CA 0.830 45.929 45.100 -0.001 0.000 0.659 29 G HN 1.347 nan 8.290 nan 0.000 0.533 30 A N 0.190 122.998 122.820 -0.020 0.000 2.531 30 A HA 0.575 4.905 4.320 0.018 0.000 0.236 30 A C 1.291 178.856 177.584 -0.033 0.000 1.062 30 A CA 1.139 53.171 52.037 -0.009 0.000 0.760 30 A CB 0.261 19.234 19.000 -0.046 0.000 0.995 30 A HN 1.818 nan 8.150 nan 0.000 0.501 31 G N 1.018 109.813 108.800 -0.009 0.000 2.537 31 G HA2 0.479 4.449 3.960 0.018 0.000 0.273 31 G HA3 0.479 4.449 3.960 0.018 0.000 0.273 31 G C 0.267 175.139 174.900 -0.048 0.000 1.189 31 G CA -0.885 44.197 45.100 -0.030 0.000 0.881 31 G HN 0.770 nan 8.290 nan 0.000 0.535 32 M N 1.018 120.577 119.600 -0.069 0.000 2.252 32 M HA 0.144 4.634 4.480 0.018 0.000 0.329 32 M C 0.974 177.319 176.300 0.074 0.000 1.101 32 M CA 0.210 55.465 55.300 -0.076 0.000 1.117 32 M CB 0.705 33.231 32.600 -0.124 0.000 1.563 32 M HN 0.635 nan 8.290 nan 0.000 0.445 33 S N 2.568 118.350 115.700 0.138 0.000 2.718 33 S HA 0.482 4.962 4.470 0.018 0.000 0.300 33 S C 0.903 175.641 174.600 0.230 0.000 1.117 33 S CA -1.029 57.288 58.200 0.196 0.000 1.002 33 S CB 0.921 64.263 63.200 0.236 0.000 1.092 33 S HN 0.801 nan 8.310 nan 0.000 0.542 34 I N -2.736 117.969 120.570 0.224 0.000 2.614 34 I HA 0.066 4.246 4.170 0.018 0.000 0.258 34 I C 1.536 177.642 176.117 -0.017 0.000 1.189 34 I CA 0.835 62.230 61.300 0.158 0.000 1.462 34 I CB -0.350 37.684 38.000 0.057 0.000 1.092 34 I HN 0.637 nan 8.210 nan 0.000 0.442 35 W N 0.925 122.218 121.300 -0.011 0.000 2.518 35 W HA -0.048 4.600 4.660 -0.021 0.000 0.273 35 W C 2.647 179.076 176.519 -0.149 0.000 1.247 35 W CA 1.409 58.646 57.345 -0.180 0.000 1.288 35 W CB -0.342 28.750 29.460 -0.613 0.000 1.107 35 W HN 0.281 nan 8.180 nan 0.000 0.586 36 H N 0.063 119.168 119.070 0.058 0.000 2.270 36 H HA -0.194 4.376 4.556 0.023 0.000 0.299 36 H C 2.431 177.873 175.328 0.191 0.000 1.077 36 H CA 3.174 59.359 56.048 0.229 0.000 1.294 36 H CB -0.481 29.363 29.762 0.137 0.000 1.371 36 H HN -0.009 nan 8.280 nan 0.000 0.491 37 T N -2.115 112.448 114.554 0.016 0.000 2.821 37 T HA -0.182 4.178 4.350 0.018 0.000 0.267 37 T C 2.037 176.738 174.700 0.001 0.000 1.046 37 T CA 1.188 63.218 62.100 -0.117 0.000 1.139 37 T CB -0.858 67.815 68.868 -0.324 0.000 0.871 37 T HN 0.301 nan 8.240 nan 0.000 0.454 38 F N 3.165 123.041 119.950 -0.124 0.000 2.102 38 F HA -0.061 4.468 4.527 0.003 0.000 0.298 38 F C 2.721 178.484 175.800 -0.061 0.000 1.105 38 F CA 1.658 59.553 58.000 -0.174 0.000 1.239 38 F CB -0.440 38.276 39.000 -0.474 0.000 0.991 38 F HN 0.340 nan 8.300 nan 0.000 0.474 39 S N -1.617 114.163 115.700 0.132 0.000 2.461 39 S HA -0.146 4.334 4.470 0.018 0.000 0.228 39 S C 1.736 176.254 174.600 -0.137 0.000 1.005 39 S CA 0.838 59.103 58.200 0.107 0.000 0.942 39 S CB -0.947 62.489 63.200 0.393 0.000 0.776 39 S HN 0.535 nan 8.310 nan 0.000 0.514 40 H N 1.267 120.258 119.070 -0.132 0.000 2.547 40 H HA 0.194 4.769 4.556 0.032 0.000 0.266 40 H C -0.170 175.069 175.328 -0.148 0.000 0.988 40 H CA 0.601 56.549 56.048 -0.167 0.000 1.147 40 H CB -0.021 29.572 29.762 -0.282 0.000 1.365 40 H HN 0.375 nan 8.280 nan 0.000 0.589 41 T N 4.020 118.507 114.554 -0.110 0.000 2.728 41 T HA 0.187 4.547 4.350 0.018 0.000 0.296 41 T C -2.311 172.291 174.700 -0.164 0.000 0.940 41 T CA -1.412 60.603 62.100 -0.141 0.000 1.013 41 T CB 1.555 70.304 68.868 -0.199 0.000 0.912 41 T HN 0.088 nan 8.240 nan 0.000 0.484 42 P HA 0.229 nan 4.420 nan 0.000 0.265 42 P C 1.105 178.345 177.300 -0.101 0.000 1.193 42 P CA 0.749 63.799 63.100 -0.083 0.000 0.765 42 P CB 0.356 32.026 31.700 -0.049 0.000 0.823 43 G N 2.823 111.571 108.800 -0.087 0.000 2.213 43 G HA2 -0.266 3.705 3.960 0.018 0.000 0.236 43 G HA3 -0.266 3.705 3.960 0.018 0.000 0.236 43 G C 1.176 176.012 174.900 -0.106 0.000 0.991 43 G CA 0.052 45.107 45.100 -0.075 0.000 0.629 43 G HN 0.477 nan 8.290 nan 0.000 0.517 44 N N -0.233 118.336 118.700 -0.218 0.000 2.333 44 N HA 0.199 4.950 4.740 0.018 0.000 0.178 44 N C 0.673 176.140 175.510 -0.072 0.000 1.018 44 N CA 1.416 54.254 53.050 -0.352 0.000 0.882 44 N CB 0.354 38.149 38.487 -1.154 0.000 0.984 44 N HN 0.431 nan 8.380 nan 0.000 0.434 45 V N 1.119 121.032 119.914 -0.001 0.000 2.656 45 V HA 0.217 4.348 4.120 0.018 0.000 0.307 45 V C 0.255 176.395 176.094 0.078 0.000 1.051 45 V CA -1.287 61.096 62.300 0.138 0.000 0.893 45 V CB 2.515 34.504 31.823 0.277 0.000 0.999 45 V HN -0.034 nan 8.190 nan 0.000 0.426 46 K N 3.689 124.130 120.400 0.067 0.000 2.530 46 K HA -0.050 4.281 4.320 0.018 0.000 0.280 46 K C 0.817 177.442 176.600 0.042 0.000 1.004 46 K CA 0.735 57.045 56.287 0.040 0.000 1.071 46 K CB -0.038 32.475 32.500 0.022 0.000 0.876 46 K HN 0.810 nan 8.250 nan 0.000 0.487 47 N N 2.237 120.959 118.700 0.036 0.000 2.753 47 N HA -0.213 4.537 4.740 0.018 0.000 0.251 47 N C 0.507 176.041 175.510 0.041 0.000 1.097 47 N CA 1.260 54.334 53.050 0.039 0.000 0.786 47 N CB -1.487 37.031 38.487 0.051 0.000 1.137 47 N HN 1.002 nan 8.380 nan 0.000 0.566 48 G N -0.289 108.531 108.800 0.033 0.000 2.168 48 G HA2 -0.319 3.652 3.960 0.018 0.000 0.257 48 G HA3 -0.319 3.652 3.960 0.018 0.000 0.257 48 G C -0.217 174.708 174.900 0.042 0.000 0.997 48 G CA 0.573 45.682 45.100 0.015 0.000 0.708 48 G HN 0.515 nan 8.290 nan 0.000 0.520 49 D N 0.782 121.252 120.400 0.117 0.000 2.443 49 D HA 0.497 5.148 4.640 0.018 0.000 0.239 49 D C 1.169 177.635 176.300 0.276 0.000 1.136 49 D CA 1.414 55.550 54.000 0.226 0.000 0.879 49 D CB 1.125 42.068 40.800 0.238 0.000 1.195 49 D HN 0.609 nan 8.370 nan 0.000 0.443 50 T N -2.463 112.191 114.554 0.166 0.000 2.804 50 T HA 0.596 4.956 4.350 0.018 0.000 0.290 50 T C 0.869 175.305 174.700 -0.441 0.000 1.099 50 T CA -0.822 61.217 62.100 -0.101 0.000 1.011 50 T CB 1.494 70.198 68.868 -0.273 0.000 1.291 50 T HN 0.158 nan 8.240 nan 0.000 0.523 51 G N -0.173 108.205 108.800 -0.704 0.000 3.327 51 G HA2 0.177 4.148 3.960 0.018 0.000 0.240 51 G HA3 0.177 4.148 3.960 0.018 0.000 0.240 51 G C 0.470 175.117 174.900 -0.422 0.000 1.222 51 G CA -0.174 44.325 45.100 -1.001 0.000 0.871 51 G HN 0.729 nan 8.290 nan 0.000 0.525 52 D N 0.200 120.530 120.400 -0.117 0.000 2.123 52 D HA -0.102 4.548 4.640 0.018 0.000 0.196 52 D C 2.393 178.655 176.300 -0.063 0.000 0.992 52 D CA 0.990 54.992 54.000 0.003 0.000 0.833 52 D CB 0.302 41.160 40.800 0.096 0.000 0.954 52 D HN 0.286 nan 8.370 nan 0.000 0.455 53 V N -0.616 119.249 119.914 -0.082 0.000 2.996 53 V HA 0.359 4.490 4.120 0.018 0.000 0.235 53 V C 1.312 177.364 176.094 -0.071 0.000 1.205 53 V CA 0.586 62.842 62.300 -0.074 0.000 1.225 53 V CB -0.123 31.651 31.823 -0.080 0.000 0.995 53 V HN 0.310 nan 8.190 nan 0.000 0.484 54 A N 0.240 123.010 122.820 -0.084 0.000 5.391 54 A HA -0.387 3.944 4.320 0.018 0.000 0.315 54 A C 1.441 179.065 177.584 0.067 0.000 1.874 54 A CA 1.898 53.955 52.037 0.032 0.000 0.714 54 A CB -2.010 16.988 19.000 -0.003 0.000 1.335 54 A HN 0.644 nan 8.150 nan 0.000 0.382 55 C N 0.147 119.541 119.300 0.158 0.000 2.613 55 C HA 0.418 4.889 4.460 0.018 0.000 0.273 55 C C 1.066 176.140 174.990 0.140 0.000 1.304 55 C CA 0.985 60.111 59.018 0.179 0.000 1.702 55 C CB -1.478 26.356 27.740 0.157 0.000 1.792 55 C HN 1.055 nan 8.230 nan 0.000 0.588 56 D N 0.349 120.819 120.400 0.117 0.000 2.733 56 D HA -0.277 4.373 4.640 0.018 0.000 0.232 56 D C 0.712 177.130 176.300 0.196 0.000 1.161 56 D CA 0.964 55.039 54.000 0.125 0.000 0.653 56 D CB -1.370 39.475 40.800 0.075 0.000 1.052 56 D HN 0.746 nan 8.370 nan 0.000 0.424 57 H N -1.390 117.773 119.070 0.156 0.000 2.489 57 H HA -0.111 4.457 4.556 0.019 0.000 0.293 57 H C 1.632 177.185 175.328 0.374 0.000 1.066 57 H CA 1.908 58.092 56.048 0.226 0.000 1.305 57 H CB -0.195 29.701 29.762 0.224 0.000 1.386 57 H HN 0.494 nan 8.280 nan 0.000 0.551 58 Y N 0.427 120.841 120.300 0.190 0.000 2.256 58 Y HA -0.204 4.357 4.550 0.018 0.000 0.288 58 Y C 1.643 177.677 175.900 0.224 0.000 1.155 58 Y CA 1.834 59.956 58.100 0.036 0.000 1.203 58 Y CB 0.003 38.335 38.460 -0.214 0.000 0.980 58 Y HN 0.345 nan 8.280 nan 0.000 0.530 59 N N -0.650 118.180 118.700 0.218 0.000 2.414 59 N HA 0.054 4.804 4.740 0.018 0.000 0.177 59 N C 0.981 176.485 175.510 -0.010 0.000 1.062 59 N CA 0.536 53.667 53.050 0.135 0.000 0.890 59 N CB 0.070 38.616 38.487 0.099 0.000 1.070 59 N HN 0.365 nan 8.380 nan 0.000 0.454 60 R N 0.923 121.393 120.500 -0.050 0.000 2.427 60 R HA 0.122 4.473 4.340 0.018 0.000 0.262 60 R C 1.645 177.741 176.300 -0.340 0.000 0.943 60 R CA -0.291 55.692 56.100 -0.195 0.000 1.081 60 R CB -0.072 30.187 30.300 -0.068 0.000 1.166 60 R HN 0.357 nan 8.270 nan 0.000 0.534 61 W N 1.698 122.728 121.300 -0.450 0.000 2.321 61 W HA -0.233 4.437 4.660 0.015 0.000 0.306 61 W C 1.175 177.496 176.519 -0.330 0.000 1.217 61 W CA 0.972 57.882 57.345 -0.726 0.000 1.257 61 W CB -0.723 28.280 29.460 -0.761 0.000 1.145 61 W HN 0.017 nan 8.180 nan 0.000 0.509 62 K N 1.327 120.955 120.400 -1.287 0.000 2.026 62 K HA -0.267 4.064 4.320 0.018 0.000 0.208 62 K C 2.330 178.652 176.600 -0.463 0.000 1.048 62 K CA 2.103 57.792 56.287 -0.996 0.000 0.929 62 K CB -0.528 31.175 32.500 -1.328 0.000 0.713 62 K HN 0.220 nan 8.250 nan 0.000 0.439 63 E N 0.621 120.575 120.200 -0.411 0.000 2.086 63 E HA -0.271 4.090 4.350 0.018 0.000 0.200 63 E C 1.334 177.839 176.600 -0.159 0.000 1.012 63 E CA 2.111 58.371 56.400 -0.234 0.000 0.812 63 E CB -0.083 29.502 29.700 -0.192 0.000 0.743 63 E HN 0.307 nan 8.360 nan 0.000 0.453 64 D N 0.357 120.684 120.400 -0.123 0.000 2.117 64 D HA -0.133 4.518 4.640 0.018 0.000 0.197 64 D C 2.133 178.366 176.300 -0.112 0.000 0.987 64 D CA 1.105 55.075 54.000 -0.051 0.000 0.829 64 D CB -0.220 40.660 40.800 0.134 0.000 0.961 64 D HN 0.365 nan 8.370 nan 0.000 0.460 65 I N 1.057 121.558 120.570 -0.115 0.000 2.252 65 I HA -0.218 3.962 4.170 0.018 0.000 0.245 65 I C 2.205 178.256 176.117 -0.111 0.000 1.102 65 I CA 1.002 62.219 61.300 -0.137 0.000 1.385 65 I CB -0.237 37.728 38.000 -0.059 0.000 1.064 65 I HN -0.042 nan 8.210 nan 0.000 0.414 66 E N 1.013 121.146 120.200 -0.113 0.000 2.130 66 E HA -0.247 4.113 4.350 0.018 0.000 0.196 66 E C 2.239 178.794 176.600 -0.075 0.000 0.998 66 E CA 1.416 57.761 56.400 -0.092 0.000 0.806 66 E CB -0.178 29.457 29.700 -0.108 0.000 0.738 66 E HN 0.508 nan 8.360 nan 0.000 0.459 67 I N 0.831 121.350 120.570 -0.085 0.000 2.208 67 I HA -0.296 3.885 4.170 0.018 0.000 0.245 67 I C 2.327 178.405 176.117 -0.065 0.000 1.097 67 I CA 1.095 62.352 61.300 -0.072 0.000 1.363 67 I CB -0.263 37.688 38.000 -0.081 0.000 1.051 67 I HN 0.128 nan 8.210 nan 0.000 0.413 68 I N 0.480 120.997 120.570 -0.089 0.000 2.179 68 I HA -0.315 3.866 4.170 0.018 0.000 0.242 68 I C 2.657 178.755 176.117 -0.032 0.000 1.088 68 I CA 1.601 62.858 61.300 -0.071 0.000 1.357 68 I CB -0.495 37.422 38.000 -0.139 0.000 1.051 68 I HN 0.315 nan 8.210 nan 0.000 0.409 69 E N 1.776 121.954 120.200 -0.036 0.000 2.023 69 E HA -0.339 4.021 4.350 0.018 0.000 0.196 69 E C 2.216 178.806 176.600 -0.016 0.000 1.003 69 E CA 1.958 58.347 56.400 -0.019 0.000 0.809 69 E CB -0.084 29.603 29.700 -0.023 0.000 0.755 69 E HN 0.304 nan 8.360 nan 0.000 0.449 70 K N 0.345 120.733 120.400 -0.020 0.000 2.152 70 K HA -0.129 4.201 4.320 0.018 0.000 0.206 70 K C 2.101 178.701 176.600 0.001 0.000 1.048 70 K CA 1.309 57.591 56.287 -0.009 0.000 0.933 70 K CB -0.153 32.343 32.500 -0.006 0.000 0.721 70 K HN 0.224 nan 8.250 nan 0.000 0.447 71 L N -0.229 120.991 121.223 -0.005 0.000 2.465 71 L HA 0.071 4.422 4.340 0.018 0.000 0.224 71 L C 1.242 178.090 176.870 -0.037 0.000 1.145 71 L CA 0.601 55.439 54.840 -0.004 0.000 0.834 71 L CB -0.308 41.755 42.059 0.006 0.000 0.944 71 L HN 0.638 nan 8.230 nan 0.000 0.451 72 G N 0.199 108.981 108.800 -0.030 0.000 2.153 72 G HA2 -0.264 3.706 3.960 0.018 0.000 0.252 72 G HA3 -0.264 3.706 3.960 0.018 0.000 0.252 72 G C 0.296 175.170 174.900 -0.042 0.000 0.994 72 G CA 0.186 45.262 45.100 -0.040 0.000 0.698 72 G HN 0.135 nan 8.290 nan 0.000 0.521 73 V N 0.699 120.602 119.914 -0.018 0.000 2.572 73 V HA 0.164 4.295 4.120 0.018 0.000 0.291 73 V C 1.627 177.757 176.094 0.058 0.000 1.039 73 V CA 0.859 63.172 62.300 0.023 0.000 1.055 73 V CB 1.379 33.265 31.823 0.105 0.000 0.969 73 V HN 0.419 nan 8.190 nan 0.000 0.482 74 K N 3.330 123.775 120.400 0.075 0.000 2.314 74 K HA 0.365 4.695 4.320 0.018 0.000 0.198 74 K C 0.442 177.100 176.600 0.096 0.000 1.045 74 K CA 0.722 57.057 56.287 0.081 0.000 0.988 74 K CB 0.575 33.128 32.500 0.088 0.000 0.783 74 K HN 0.702 nan 8.250 nan 0.000 0.484 75 A N 0.987 123.855 122.820 0.081 0.000 2.515 75 A HA 0.501 4.832 4.320 0.018 0.000 0.298 75 A C -2.038 175.757 177.584 0.351 0.000 1.059 75 A CA -0.620 51.518 52.037 0.168 0.000 0.698 75 A CB 1.193 20.163 19.000 -0.050 0.000 1.289 75 A HN 0.175 nan 8.150 nan 0.000 0.404 76 Y N 1.736 122.244 120.300 0.347 0.000 2.326 76 Y HA 0.577 5.137 4.550 0.016 0.000 0.329 76 Y C -0.047 176.128 175.900 0.459 0.000 0.973 76 Y CA -0.967 57.361 58.100 0.379 0.000 1.162 76 Y CB 1.247 39.872 38.460 0.275 0.000 1.147 76 Y HN 0.762 nan 8.280 nan 0.000 0.456 77 R N 7.388 127.993 120.500 0.175 0.000 2.202 77 R HA 0.490 4.840 4.340 0.018 0.000 0.334 77 R C -1.597 174.459 176.300 -0.407 0.000 1.036 77 R CA -0.245 55.716 56.100 -0.231 0.000 0.878 77 R CB 0.124 30.111 30.300 -0.521 0.000 1.067 77 R HN 0.575 nan 8.270 nan 0.000 0.457 78 F N 1.037 120.616 119.950 -0.619 0.000 2.620 78 F HA 0.654 5.190 4.527 0.016 0.000 0.320 78 F C -0.878 174.792 175.800 -0.216 0.000 1.069 78 F CA -1.150 56.548 58.000 -0.502 0.000 0.953 78 F CB 1.370 39.948 39.000 -0.704 0.000 1.322 78 F HN 0.399 nan 8.300 nan 0.000 0.479 79 S N 1.207 116.925 115.700 0.031 0.000 2.664 79 S HA 0.792 5.272 4.470 0.018 0.000 0.304 79 S C -0.961 173.689 174.600 0.084 0.000 1.099 79 S CA -0.759 57.438 58.200 -0.005 0.000 1.003 79 S CB 1.536 64.803 63.200 0.110 0.000 1.092 79 S HN 0.724 nan 8.310 nan 0.000 0.525 80 I N 2.043 122.597 120.570 -0.027 0.000 2.359 80 I HA 0.289 4.470 4.170 0.018 0.000 0.294 80 I C 0.389 176.663 176.117 0.262 0.000 0.987 80 I CA -0.479 60.711 61.300 -0.183 0.000 1.225 80 I CB 1.921 39.764 38.000 -0.261 0.000 1.366 80 I HN 0.765 nan 8.210 nan 0.000 0.466 81 S N 6.692 122.643 115.700 0.418 0.000 2.437 81 S HA -0.032 4.449 4.470 0.018 0.000 0.304 81 S C 0.945 175.844 174.600 0.498 0.000 1.167 81 S CA -0.316 58.182 58.200 0.496 0.000 1.106 81 S CB 0.026 63.536 63.200 0.516 0.000 1.099 81 S HN 0.690 nan 8.310 nan 0.000 0.524 82 W N 7.514 128.938 121.300 0.206 0.000 2.290 82 W HA -0.098 4.572 4.660 0.016 0.000 0.323 82 W C -1.362 175.115 176.519 -0.070 0.000 1.260 82 W CA 1.594 58.815 57.345 -0.206 0.000 1.266 82 W CB -1.819 27.401 29.460 -0.400 0.000 1.149 82 W HN 0.614 nan 8.180 nan 0.000 0.482 83 P HA -0.126 nan 4.420 nan 0.000 0.230 83 P C 1.388 178.792 177.300 0.174 0.000 1.158 83 P CA 1.598 64.773 63.100 0.125 0.000 0.769 83 P CB -0.322 31.420 31.700 0.071 0.000 0.807 84 R N -0.724 119.937 120.500 0.268 0.000 2.115 84 R HA 0.013 4.364 4.340 0.018 0.000 0.226 84 R C 2.012 178.493 176.300 0.302 0.000 1.100 84 R CA 0.877 57.142 56.100 0.275 0.000 0.980 84 R CB -0.367 30.166 30.300 0.387 0.000 0.875 84 R HN 0.217 nan 8.270 nan 0.000 0.445 85 I N 0.247 121.031 120.570 0.358 0.000 2.429 85 I HA -0.006 4.175 4.170 0.018 0.000 0.247 85 I C 0.725 176.997 176.117 0.258 0.000 1.099 85 I CA 0.902 62.411 61.300 0.349 0.000 1.422 85 I CB -0.339 37.931 38.000 0.450 0.000 1.112 85 I HN 0.003 nan 8.210 nan 0.000 0.430 86 L N 1.322 122.701 121.223 0.260 0.000 2.417 86 L HA 0.315 4.666 4.340 0.018 0.000 0.259 86 L C -1.796 175.129 176.870 0.091 0.000 1.023 86 L CA -1.035 53.916 54.840 0.186 0.000 0.901 86 L CB 1.663 43.878 42.059 0.260 0.000 1.227 86 L HN -0.152 nan 8.230 nan 0.000 0.454 87 P HA -0.172 nan 4.420 nan 0.000 0.217 87 P C 0.574 177.843 177.300 -0.052 0.000 1.148 87 P CA 1.251 64.356 63.100 0.009 0.000 0.828 87 P CB 0.297 32.005 31.700 0.015 0.000 0.783 88 E N -1.796 118.362 120.200 -0.071 0.000 2.444 88 E HA 0.211 4.572 4.350 0.018 0.000 0.191 88 E C 1.585 178.040 176.600 -0.241 0.000 1.041 88 E CA 0.572 56.888 56.400 -0.141 0.000 0.883 88 E CB -0.375 29.254 29.700 -0.118 0.000 1.024 88 E HN 0.212 nan 8.360 nan 0.000 0.470 89 G N 1.764 110.423 108.800 -0.236 0.000 2.550 89 G HA2 -0.338 3.632 3.960 0.018 0.000 0.233 89 G HA3 -0.338 3.632 3.960 0.018 0.000 0.233 89 G C 0.754 175.657 174.900 0.005 0.000 1.170 89 G CA 0.873 45.762 45.100 -0.351 0.000 0.693 89 G HN 0.535 nan 8.290 nan 0.000 0.512 90 T N -3.015 111.487 114.554 -0.087 0.000 2.864 90 T HA 0.824 5.185 4.350 0.018 0.000 0.289 90 T C 1.375 176.078 174.700 0.005 0.000 1.082 90 T CA 0.869 62.984 62.100 0.025 0.000 1.009 90 T CB 1.832 70.685 68.868 -0.025 0.000 1.234 90 T HN 2.315 nan 8.240 nan 0.000 0.526 91 G N 1.616 110.438 108.800 0.037 0.000 2.652 91 G HA2 -0.267 3.703 3.960 0.018 0.000 0.278 91 G HA3 -0.267 3.703 3.960 0.018 0.000 0.278 91 G C 0.056 174.976 174.900 0.033 0.000 1.263 91 G CA 0.149 45.263 45.100 0.023 0.000 0.966 91 G HN 1.029 nan 8.290 nan 0.000 0.544 92 R N 0.483 120.997 120.500 0.023 0.000 2.522 92 R HA 0.422 4.773 4.340 0.018 0.000 0.284 92 R C -0.157 176.176 176.300 0.056 0.000 1.032 92 R CA 0.057 56.176 56.100 0.032 0.000 1.049 92 R CB 0.323 30.635 30.300 0.021 0.000 0.956 92 R HN 0.433 nan 8.270 nan 0.000 0.422 93 V N 4.751 124.700 119.914 0.058 0.000 2.427 93 V HA 0.125 4.256 4.120 0.018 0.000 0.286 93 V C -0.091 176.051 176.094 0.081 0.000 1.034 93 V CA -0.791 61.557 62.300 0.079 0.000 0.893 93 V CB 1.438 33.298 31.823 0.062 0.000 0.982 93 V HN 0.746 nan 8.190 nan 0.000 0.452 94 N N 3.329 122.095 118.700 0.110 0.000 2.462 94 N HA 0.157 4.907 4.740 0.018 0.000 0.242 94 N C 0.768 176.357 175.510 0.131 0.000 1.010 94 N CA -0.218 52.898 53.050 0.111 0.000 0.939 94 N CB 1.523 40.082 38.487 0.121 0.000 1.127 94 N HN 0.625 nan 8.380 nan 0.000 0.509 95 Q N 3.415 123.277 119.800 0.103 0.000 2.170 95 Q HA -0.053 4.298 4.340 0.018 0.000 0.203 95 Q C 0.965 177.045 176.000 0.133 0.000 0.976 95 Q CA 1.765 57.632 55.803 0.107 0.000 0.858 95 Q CB 0.136 28.920 28.738 0.077 0.000 0.907 95 Q HN 0.589 nan 8.270 nan 0.000 0.433 96 K N -1.336 119.140 120.400 0.126 0.000 2.211 96 K HA -0.042 4.288 4.320 0.018 0.000 0.203 96 K C 1.857 178.572 176.600 0.192 0.000 1.050 96 K CA 0.961 57.330 56.287 0.136 0.000 0.945 96 K CB -0.247 32.321 32.500 0.114 0.000 0.732 96 K HN 0.377 nan 8.250 nan 0.000 0.451 97 G N 1.249 110.188 108.800 0.231 0.000 2.394 97 G HA2 -0.186 3.784 3.960 0.018 0.000 0.215 97 G HA3 -0.186 3.784 3.960 0.018 0.000 0.215 97 G C 1.472 176.643 174.900 0.451 0.000 1.165 97 G CA 0.291 45.592 45.100 0.335 0.000 0.784 97 G HN 0.078 nan 8.290 nan 0.000 0.535 98 L N 0.510 121.972 121.223 0.399 0.000 2.046 98 L HA -0.062 4.288 4.340 0.018 0.000 0.208 98 L C 2.524 179.636 176.870 0.404 0.000 1.077 98 L CA 1.132 56.266 54.840 0.489 0.000 0.747 98 L CB -0.378 41.848 42.059 0.277 0.000 0.896 98 L HN 0.085 nan 8.230 nan 0.000 0.432 99 D N -0.158 120.380 120.400 0.230 0.000 2.104 99 D HA -0.232 4.419 4.640 0.018 0.000 0.194 99 D C 1.893 178.180 176.300 -0.020 0.000 0.994 99 D CA 1.185 55.252 54.000 0.112 0.000 0.830 99 D CB -0.291 40.557 40.800 0.081 0.000 0.959 99 D HN 0.174 nan 8.370 nan 0.000 0.452 100 F N 0.818 120.651 119.950 -0.194 0.000 2.063 100 F HA -0.317 4.220 4.527 0.017 0.000 0.298 100 F C 2.032 177.459 175.800 -0.621 0.000 1.109 100 F CA 1.581 59.268 58.000 -0.523 0.000 1.212 100 F CB -0.611 38.047 39.000 -0.570 0.000 0.973 100 F HN -0.017 nan 8.300 nan 0.000 0.480 101 Y N -0.018 120.113 120.300 -0.282 0.000 2.337 101 Y HA -0.090 4.470 4.550 0.016 0.000 0.293 101 Y C 2.436 178.044 175.900 -0.488 0.000 1.123 101 Y CA 1.039 58.862 58.100 -0.462 0.000 1.201 101 Y CB -1.133 37.187 38.460 -0.234 0.000 1.011 101 Y HN 0.078 nan 8.280 nan 0.000 0.545 102 N N 0.581 119.221 118.700 -0.100 0.000 2.036 102 N HA -0.179 4.572 4.740 0.018 0.000 0.195 102 N C 1.877 177.282 175.510 -0.174 0.000 1.037 102 N CA 1.431 54.468 53.050 -0.023 0.000 0.855 102 N CB -0.324 38.259 38.487 0.160 0.000 1.033 102 N HN 0.349 nan 8.380 nan 0.000 0.423 103 R N 0.447 120.749 120.500 -0.331 0.000 2.103 103 R HA -0.072 4.279 4.340 0.018 0.000 0.242 103 R C 2.369 178.348 176.300 -0.535 0.000 1.142 103 R CA 1.044 56.871 56.100 -0.456 0.000 0.960 103 R CB -0.469 29.394 30.300 -0.729 0.000 0.858 103 R HN 0.282 nan 8.270 nan 0.000 0.439 104 I N 0.648 120.759 120.570 -0.765 0.000 2.142 104 I HA -0.304 3.877 4.170 0.018 0.000 0.240 104 I C 2.349 178.316 176.117 -0.252 0.000 1.078 104 I CA 1.431 62.410 61.300 -0.534 0.000 1.343 104 I CB -0.253 37.305 38.000 -0.736 0.000 1.046 104 I HN 0.105 nan 8.210 nan 0.000 0.405 105 I N 0.611 121.049 120.570 -0.220 0.000 2.118 105 I HA -0.353 3.828 4.170 0.018 0.000 0.241 105 I C 2.105 178.214 176.117 -0.013 0.000 1.070 105 I CA 1.573 62.833 61.300 -0.067 0.000 1.327 105 I CB -0.511 37.438 38.000 -0.087 0.000 1.034 105 I HN 0.255 nan 8.210 nan 0.000 0.405 106 D N 0.213 120.599 120.400 -0.024 0.000 2.144 106 D HA -0.140 4.511 4.640 0.018 0.000 0.199 106 D C 2.243 178.565 176.300 0.037 0.000 0.984 106 D CA 1.577 55.589 54.000 0.019 0.000 0.834 106 D CB -0.405 40.407 40.800 0.020 0.000 0.955 106 D HN 0.300 nan 8.370 nan 0.000 0.465 107 T N 1.174 115.754 114.554 0.043 0.000 2.708 107 T HA -0.080 4.280 4.350 0.018 0.000 0.266 107 T C 2.265 177.003 174.700 0.063 0.000 1.037 107 T CA 0.604 62.754 62.100 0.083 0.000 1.146 107 T CB -0.335 68.645 68.868 0.187 0.000 0.865 107 T HN 0.107 nan 8.240 nan 0.000 0.435 108 L N 0.374 121.634 121.223 0.061 0.000 1.989 108 L HA -0.121 4.230 4.340 0.018 0.000 0.211 108 L C 2.472 179.390 176.870 0.078 0.000 1.071 108 L CA 0.863 55.753 54.840 0.082 0.000 0.749 108 L CB -0.688 41.450 42.059 0.131 0.000 0.890 108 L HN 0.199 nan 8.230 nan 0.000 0.431 109 L N -0.079 121.186 121.223 0.071 0.000 2.012 109 L HA -0.242 4.109 4.340 0.018 0.000 0.210 109 L C 2.561 179.464 176.870 0.054 0.000 1.073 109 L CA 1.734 56.613 54.840 0.065 0.000 0.748 109 L CB -1.160 40.936 42.059 0.061 0.000 0.891 109 L HN 0.302 nan 8.230 nan 0.000 0.431 110 E N -0.456 119.773 120.200 0.048 0.000 2.130 110 E HA -0.247 4.114 4.350 0.018 0.000 0.196 110 E C 1.738 178.359 176.600 0.035 0.000 0.998 110 E CA 1.333 57.757 56.400 0.040 0.000 0.806 110 E CB -0.070 29.652 29.700 0.037 0.000 0.738 110 E HN 0.458 nan 8.360 nan 0.000 0.459 111 K N -0.729 119.694 120.400 0.038 0.000 2.444 111 K HA 0.093 4.424 4.320 0.018 0.000 0.193 111 K C 0.764 177.388 176.600 0.039 0.000 1.024 111 K CA 0.422 56.727 56.287 0.031 0.000 1.077 111 K CB 0.781 33.295 32.500 0.023 0.000 0.833 111 K HN 0.220 nan 8.250 nan 0.000 0.517 112 G N 2.071 110.900 108.800 0.050 0.000 2.160 112 G HA2 -0.266 3.704 3.960 0.018 0.000 0.251 112 G HA3 -0.266 3.704 3.960 0.018 0.000 0.251 112 G C -0.012 174.933 174.900 0.074 0.000 1.008 112 G CA -0.044 45.090 45.100 0.057 0.000 0.724 112 G HN 0.257 nan 8.290 nan 0.000 0.514 113 I N 0.943 121.566 120.570 0.089 0.000 2.392 113 I HA 0.352 4.533 4.170 0.018 0.000 0.295 113 I C 0.589 176.803 176.117 0.161 0.000 0.985 113 I CA -0.587 60.788 61.300 0.125 0.000 1.221 113 I CB 1.750 39.829 38.000 0.132 0.000 1.366 113 I HN -0.007 nan 8.210 nan 0.000 0.467 114 T N 7.540 122.212 114.554 0.196 0.000 2.729 114 T HA 0.266 4.627 4.350 0.018 0.000 0.296 114 T C -2.434 172.452 174.700 0.310 0.000 0.928 114 T CA -1.159 61.074 62.100 0.222 0.000 1.045 114 T CB 0.507 69.527 68.868 0.252 0.000 0.902 114 T HN 0.279 nan 8.240 nan 0.000 0.500 115 P HA 0.327 nan 4.420 nan 0.000 0.276 115 P C -0.917 176.377 177.300 -0.010 0.000 1.243 115 P CA -0.434 62.780 63.100 0.190 0.000 0.768 115 P CB 0.201 31.965 31.700 0.107 0.000 0.856 116 F N 2.655 122.460 119.950 -0.240 0.000 2.375 116 F HA 0.266 4.803 4.527 0.018 0.000 0.361 116 F C 0.053 175.428 175.800 -0.708 0.000 1.117 116 F CA -0.706 57.030 58.000 -0.439 0.000 1.037 116 F CB 1.384 40.125 39.000 -0.432 0.000 1.192 116 F HN -0.012 nan 8.300 nan 0.000 0.452 117 V N 3.413 122.889 119.914 -0.730 0.000 2.350 117 V HA 0.297 4.428 4.120 0.018 0.000 0.276 117 V C 0.026 175.871 176.094 -0.415 0.000 1.028 117 V CA -0.628 61.141 62.300 -0.886 0.000 0.860 117 V CB 1.448 32.580 31.823 -1.152 0.000 0.990 117 V HN 0.688 nan 8.190 nan 0.000 0.453 118 T N 6.758 121.124 114.554 -0.315 0.000 2.729 118 T HA 0.379 4.740 4.350 0.018 0.000 0.296 118 T C 1.414 176.138 174.700 0.039 0.000 0.928 118 T CA -0.114 61.949 62.100 -0.062 0.000 1.045 118 T CB 0.844 69.719 68.868 0.013 0.000 0.902 118 T HN 0.422 nan 8.240 nan 0.000 0.500 119 I N 1.685 122.353 120.570 0.164 0.000 2.252 119 I HA -0.046 4.134 4.170 0.018 0.000 0.245 119 I C 0.392 176.821 176.117 0.520 0.000 1.102 119 I CA 1.152 62.580 61.300 0.213 0.000 1.385 119 I CB 0.095 38.149 38.000 0.090 0.000 1.064 119 I HN 0.547 nan 8.210 nan 0.000 0.414 120 Y N 0.128 120.680 120.300 0.421 0.000 2.349 120 Y HA 0.344 4.906 4.550 0.021 0.000 0.324 120 Y C -0.402 175.728 175.900 0.384 0.000 1.005 120 Y CA -0.994 57.426 58.100 0.533 0.000 1.240 120 Y CB 0.601 39.446 38.460 0.642 0.000 1.117 120 Y HN 0.021 nan 8.280 nan 0.000 0.463 121 H N 6.252 125.222 119.070 -0.167 0.000 2.500 121 H HA 0.220 4.785 4.556 0.015 0.000 0.243 121 H C -0.812 174.269 175.328 -0.412 0.000 1.318 121 H CA -0.125 55.707 56.048 -0.359 0.000 1.077 121 H CB 0.053 29.665 29.762 -0.250 0.000 1.748 121 H HN 0.838 nan 8.280 nan 0.000 0.556 122 W N -0.274 120.476 121.300 -0.917 0.000 0.996 122 W HA -0.210 4.450 4.660 0.001 0.000 0.232 122 W C -0.340 176.188 176.519 0.015 0.000 0.967 122 W CA 0.594 57.638 57.345 -0.501 0.000 0.369 122 W CB -2.007 27.235 29.460 -0.362 0.000 1.970 122 W HN 0.558 nan 8.180 nan 0.000 1.126 123 D N 1.481 122.044 120.400 0.272 0.000 2.741 123 D HA 0.403 5.054 4.640 0.018 0.000 0.233 123 D C 0.333 176.932 176.300 0.498 0.000 1.160 123 D CA -0.342 53.930 54.000 0.454 0.000 1.003 123 D CB -0.409 40.647 40.800 0.427 0.000 1.064 123 D HN 0.085 nan 8.370 nan 0.000 0.503 124 L N 1.151 122.746 121.223 0.619 0.000 2.525 124 L HA 0.168 4.518 4.340 0.018 0.000 0.278 124 L C -2.280 174.600 176.870 0.017 0.000 1.218 124 L CA -0.976 54.082 54.840 0.362 0.000 0.878 124 L CB 0.156 42.379 42.059 0.273 0.000 1.127 124 L HN 0.022 nan 8.230 nan 0.000 0.492 125 P HA -0.074 nan 4.420 nan 0.000 0.263 125 P C 0.208 177.406 177.300 -0.171 0.000 1.195 125 P CA 0.255 63.182 63.100 -0.287 0.000 0.762 125 P CB 0.217 31.558 31.700 -0.599 0.000 0.799 126 F N 5.027 124.884 119.950 -0.156 0.000 2.115 126 F HA -0.319 4.219 4.527 0.018 0.000 0.300 126 F C 2.128 177.820 175.800 -0.181 0.000 1.092 126 F CA 2.268 60.194 58.000 -0.124 0.000 1.245 126 F CB -0.790 38.173 39.000 -0.062 0.000 0.995 126 F HN 0.373 nan 8.300 nan 0.000 0.481 127 A N 0.098 122.798 122.820 -0.200 0.000 1.940 127 A HA -0.167 4.164 4.320 0.018 0.000 0.219 127 A C 2.313 179.615 177.584 -0.469 0.000 1.176 127 A CA 1.885 53.734 52.037 -0.313 0.000 0.631 127 A CB -1.059 17.796 19.000 -0.242 0.000 0.814 127 A HN 0.499 nan 8.150 nan 0.000 0.446 128 L N -1.481 119.413 121.223 -0.548 0.000 2.179 128 L HA -0.125 4.226 4.340 0.018 0.000 0.208 128 L C 2.729 179.337 176.870 -0.437 0.000 1.096 128 L CA 1.244 55.683 54.840 -0.669 0.000 0.779 128 L CB -0.402 41.180 42.059 -0.794 0.000 0.922 128 L HN 0.429 nan 8.230 nan 0.000 0.443 129 Q N 0.977 120.533 119.800 -0.406 0.000 2.124 129 Q HA -0.166 4.185 4.340 0.018 0.000 0.202 129 Q C 2.129 177.923 176.000 -0.345 0.000 0.977 129 Q CA 1.631 57.243 55.803 -0.318 0.000 0.850 129 Q CB -0.342 28.213 28.738 -0.305 0.000 0.901 129 Q HN 0.465 nan 8.270 nan 0.000 0.429 130 L N -0.177 120.743 121.223 -0.505 0.000 2.261 130 L HA -0.157 4.194 4.340 0.018 0.000 0.216 130 L C 1.471 178.211 176.870 -0.216 0.000 1.114 130 L CA 1.266 55.874 54.840 -0.387 0.000 0.777 130 L CB -0.232 41.568 42.059 -0.431 0.000 0.910 130 L HN 0.093 nan 8.230 nan 0.000 0.440 131 K N -0.283 119.998 120.400 -0.198 0.000 2.500 131 K HA 0.241 4.571 4.320 0.018 0.000 0.206 131 K C 1.097 177.748 176.600 0.085 0.000 1.034 131 K CA 0.486 56.744 56.287 -0.048 0.000 1.179 131 K CB 0.585 33.037 32.500 -0.079 0.000 0.884 131 K HN 0.297 nan 8.250 nan 0.000 0.493 132 G N 0.346 109.149 108.800 0.006 0.000 2.213 132 G HA2 -0.298 3.673 3.960 0.018 0.000 0.236 132 G HA3 -0.298 3.673 3.960 0.018 0.000 0.236 132 G C 0.735 175.662 174.900 0.045 0.000 0.991 132 G CA -0.053 45.070 45.100 0.037 0.000 0.629 132 G HN 0.623 nan 8.290 nan 0.000 0.517 133 G N -0.260 108.565 108.800 0.043 0.000 2.634 133 G HA2 -0.359 3.612 3.960 0.018 0.000 0.309 133 G HA3 -0.359 3.612 3.960 0.018 0.000 0.309 133 G C 0.962 175.766 174.900 -0.160 0.000 1.265 133 G CA 1.250 46.301 45.100 -0.081 0.000 0.998 133 G HN 1.130 nan 8.290 nan 0.000 0.551 134 W N 1.113 122.441 121.300 0.046 0.000 2.468 134 W HA 0.274 4.943 4.660 0.015 0.000 0.262 134 W C 2.956 179.386 176.519 -0.148 0.000 1.241 134 W CA 1.343 58.633 57.345 -0.093 0.000 1.232 134 W CB -0.288 29.063 29.460 -0.182 0.000 1.124 134 W HN 0.721 nan 8.180 nan 0.000 0.597 135 A N -0.134 122.708 122.820 0.036 0.000 2.066 135 A HA -0.097 4.233 4.320 0.018 0.000 0.218 135 A C 1.087 178.670 177.584 -0.003 0.000 1.157 135 A CA 0.706 52.745 52.037 0.004 0.000 0.670 135 A CB -0.456 18.556 19.000 0.020 0.000 0.804 135 A HN 0.110 nan 8.150 nan 0.000 0.453 136 N N 0.076 118.748 118.700 -0.046 0.000 2.422 136 N HA 0.189 4.940 4.740 0.018 0.000 0.266 136 N C 0.788 176.160 175.510 -0.231 0.000 1.007 136 N CA -0.293 52.686 53.050 -0.119 0.000 0.941 136 N CB 0.673 39.095 38.487 -0.109 0.000 1.115 136 N HN 0.264 nan 8.380 nan 0.000 0.492 137 R N 1.712 122.122 120.500 -0.149 0.000 2.139 137 R HA -0.123 4.227 4.340 0.018 0.000 0.243 137 R C 0.814 176.927 176.300 -0.312 0.000 1.145 137 R CA 1.166 57.180 56.100 -0.143 0.000 0.976 137 R CB 0.179 30.442 30.300 -0.061 0.000 0.866 137 R HN 0.637 nan 8.270 nan 0.000 0.449 138 E N 0.632 120.534 120.200 -0.496 0.000 2.331 138 E HA -0.204 4.157 4.350 0.018 0.000 0.199 138 E C 1.817 177.533 176.600 -1.474 0.000 1.008 138 E CA 0.680 56.588 56.400 -0.820 0.000 0.843 138 E CB -0.212 29.040 29.700 -0.747 0.000 0.761 138 E HN 0.440 nan 8.360 nan 0.000 0.507 139 I N 0.735 120.508 120.570 -1.329 0.000 2.567 139 I HA -0.256 3.924 4.170 0.018 0.000 0.257 139 I C 2.139 178.109 176.117 -0.244 0.000 1.184 139 I CA 0.834 61.614 61.300 -0.868 0.000 1.451 139 I CB 0.019 37.690 38.000 -0.548 0.000 1.089 139 I HN -0.012 nan 8.210 nan 0.000 0.441 140 A N 0.397 123.103 122.820 -0.190 0.000 1.908 140 A HA -0.253 4.078 4.320 0.018 0.000 0.218 140 A C 1.967 179.574 177.584 0.037 0.000 1.181 140 A CA 2.162 54.204 52.037 0.007 0.000 0.627 140 A CB -0.657 18.332 19.000 -0.018 0.000 0.818 140 A HN 0.468 nan 8.150 nan 0.000 0.445 141 D N -0.867 119.483 120.400 -0.084 0.000 2.097 141 D HA -0.160 4.491 4.640 0.018 0.000 0.197 141 D C 1.851 178.269 176.300 0.196 0.000 0.984 141 D CA 1.153 55.161 54.000 0.012 0.000 0.826 141 D CB -0.410 40.370 40.800 -0.033 0.000 0.973 141 D HN 0.694 nan 8.370 nan 0.000 0.460 142 W N 0.823 122.217 121.300 0.157 0.000 2.338 142 W HA -0.116 4.553 4.660 0.016 0.000 0.304 142 W C 2.282 179.016 176.519 0.358 0.000 1.212 142 W CA -0.093 57.406 57.345 0.257 0.000 1.264 142 W CB -1.641 27.974 29.460 0.258 0.000 1.142 142 W HN -0.041 nan 8.180 nan 0.000 0.512 143 F N 1.259 121.429 119.950 0.368 0.000 2.186 143 F HA -0.007 4.530 4.527 0.018 0.000 0.299 143 F C 2.361 178.150 175.800 -0.018 0.000 1.090 143 F CA 1.903 59.969 58.000 0.110 0.000 1.307 143 F CB -0.775 38.317 39.000 0.153 0.000 1.019 143 F HN -0.156 nan 8.300 nan 0.000 0.489 144 A N -0.042 122.789 122.820 0.018 0.000 1.902 144 A HA -0.245 4.086 4.320 0.018 0.000 0.217 144 A C 2.264 179.754 177.584 -0.156 0.000 1.181 144 A CA 1.816 53.789 52.037 -0.107 0.000 0.623 144 A CB -1.027 17.980 19.000 0.012 0.000 0.818 144 A HN 0.567 nan 8.150 nan 0.000 0.443 145 E N -1.511 118.677 120.200 -0.021 0.000 2.051 145 E HA -0.254 4.107 4.350 0.018 0.000 0.192 145 E C 1.916 178.468 176.600 -0.080 0.000 0.991 145 E CA 1.535 57.932 56.400 -0.005 0.000 0.799 145 E CB -0.420 29.351 29.700 0.118 0.000 0.748 145 E HN 0.646 nan 8.360 nan 0.000 0.449 146 Y N 1.738 121.876 120.300 -0.271 0.000 2.097 146 Y HA -0.226 4.334 4.550 0.018 0.000 0.282 146 Y C 2.454 177.947 175.900 -0.678 0.000 1.152 146 Y CA 2.006 59.810 58.100 -0.494 0.000 1.136 146 Y CB -0.849 37.008 38.460 -1.006 0.000 0.975 146 Y HN 0.013 nan 8.280 nan 0.000 0.498 147 S N 0.712 115.720 115.700 -1.153 0.000 2.365 147 S HA -0.267 4.214 4.470 0.018 0.000 0.225 147 S C 2.135 175.860 174.600 -1.457 0.000 1.039 147 S CA 1.580 58.852 58.200 -1.548 0.000 1.033 147 S CB -0.523 61.852 63.200 -1.376 0.000 0.887 147 S HN 0.523 nan 8.310 nan 0.000 0.447 148 R N 0.879 120.930 120.500 -0.748 0.000 2.103 148 R HA -0.125 4.226 4.340 0.018 0.000 0.242 148 R C 2.056 178.137 176.300 -0.366 0.000 1.142 148 R CA 1.549 57.416 56.100 -0.388 0.000 0.960 148 R CB -0.502 29.695 30.300 -0.171 0.000 0.858 148 R HN 0.285 nan 8.270 nan 0.000 0.439 149 V N 1.462 121.161 119.914 -0.358 0.000 2.295 149 V HA -0.267 3.864 4.120 0.018 0.000 0.246 149 V C 2.434 178.315 176.094 -0.356 0.000 1.049 149 V CA 1.789 63.934 62.300 -0.258 0.000 1.024 149 V CB -0.382 31.366 31.823 -0.126 0.000 0.648 149 V HN 0.355 nan 8.190 nan 0.000 0.447 150 L N -1.247 119.673 121.223 -0.504 0.000 2.017 150 L HA -0.168 4.182 4.340 0.018 0.000 0.208 150 L C 2.548 179.287 176.870 -0.220 0.000 1.073 150 L CA 1.665 56.281 54.840 -0.373 0.000 0.745 150 L CB -0.799 41.033 42.059 -0.378 0.000 0.894 150 L HN 0.263 nan 8.230 nan 0.000 0.432 151 F N 0.718 120.428 119.950 -0.401 0.000 2.126 151 F HA -0.202 4.335 4.527 0.018 0.000 0.299 151 F C 2.567 178.251 175.800 -0.193 0.000 1.096 151 F CA 1.110 58.873 58.000 -0.394 0.000 1.255 151 F CB -1.022 37.712 39.000 -0.443 0.000 0.997 151 F HN 0.129 nan 8.300 nan 0.000 0.479 152 E N -0.239 119.935 120.200 -0.043 0.000 2.106 152 E HA -0.142 4.219 4.350 0.018 0.000 0.192 152 E C 1.995 178.540 176.600 -0.092 0.000 0.984 152 E CA 0.955 57.318 56.400 -0.062 0.000 0.806 152 E CB -0.195 29.455 29.700 -0.084 0.000 0.750 152 E HN 0.396 nan 8.360 nan 0.000 0.458 153 N N -0.474 118.082 118.700 -0.240 0.000 2.290 153 N HA -0.037 4.714 4.740 0.018 0.000 0.179 153 N C 0.853 176.241 175.510 -0.203 0.000 1.016 153 N CA 0.934 53.757 53.050 -0.379 0.000 0.871 153 N CB 0.234 38.236 38.487 -0.809 0.000 0.987 153 N HN 0.132 nan 8.380 nan 0.000 0.431 154 F N -0.743 119.350 119.950 0.239 0.000 2.746 154 F HA 0.373 4.910 4.527 0.018 0.000 0.313 154 F C 2.200 178.230 175.800 0.384 0.000 1.095 154 F CA -0.558 57.622 58.000 0.300 0.000 1.224 154 F CB -0.636 38.578 39.000 0.355 0.000 1.060 154 F HN -0.131 nan 8.300 nan 0.000 0.584 155 G N 0.908 110.034 108.800 0.544 0.000 2.498 155 G HA2 -0.231 3.739 3.960 0.018 0.000 0.219 155 G HA3 -0.231 3.739 3.960 0.018 0.000 0.219 155 G C 1.379 176.440 174.900 0.270 0.000 1.119 155 G CA 1.200 46.583 45.100 0.472 0.000 0.766 155 G HN 0.425 nan 8.290 nan 0.000 0.552 156 D N 0.425 120.949 120.400 0.207 0.000 2.219 156 D HA -0.071 4.579 4.640 0.018 0.000 0.205 156 D C 2.224 178.613 176.300 0.147 0.000 0.970 156 D CA 0.707 54.790 54.000 0.138 0.000 0.851 156 D CB -0.176 40.690 40.800 0.109 0.000 0.943 156 D HN 0.361 nan 8.370 nan 0.000 0.488 157 R N -0.171 120.446 120.500 0.195 0.000 2.167 157 R HA 0.241 4.592 4.340 0.018 0.000 0.195 157 R C 0.344 176.717 176.300 0.122 0.000 1.027 157 R CA -0.038 56.151 56.100 0.147 0.000 1.114 157 R CB 0.705 31.091 30.300 0.144 0.000 1.075 157 R HN -0.061 nan 8.270 nan 0.000 0.538 158 V N 2.962 122.968 119.914 0.155 0.000 2.488 158 V HA 0.097 4.227 4.120 0.018 0.000 0.277 158 V C 0.577 176.758 176.094 0.145 0.000 1.046 158 V CA 0.352 62.633 62.300 -0.031 0.000 0.986 158 V CB 1.479 33.067 31.823 -0.391 0.000 0.989 158 V HN 0.225 nan 8.190 nan 0.000 0.475 159 K N 2.616 123.008 120.400 -0.014 0.000 2.438 159 K HA 0.297 4.628 4.320 0.018 0.000 0.206 159 K C -0.078 176.542 176.600 0.034 0.000 1.081 159 K CA 0.006 56.382 56.287 0.148 0.000 1.053 159 K CB 0.595 33.145 32.500 0.082 0.000 0.908 159 K HN 0.551 nan 8.250 nan 0.000 0.556 160 N N 0.355 118.818 118.700 -0.396 0.000 2.442 160 N HA 0.234 4.985 4.740 0.018 0.000 0.274 160 N C -1.302 173.804 175.510 -0.673 0.000 1.002 160 N CA -0.309 52.348 53.050 -0.654 0.000 0.910 160 N CB 1.142 38.620 38.487 -1.681 0.000 1.244 160 N HN -0.092 nan 8.380 nan 0.000 0.492 161 W N 2.113 123.273 121.300 -0.234 0.000 2.915 161 W HA 0.591 5.262 4.660 0.017 0.000 0.337 161 W C -0.256 176.189 176.519 -0.123 0.000 1.102 161 W CA -0.507 56.719 57.345 -0.199 0.000 1.224 161 W CB 1.455 30.728 29.460 -0.311 0.000 1.416 161 W HN 0.187 nan 8.180 nan 0.000 0.503 162 I N 2.502 123.154 120.570 0.136 0.000 2.418 162 I HA 0.172 4.353 4.170 0.018 0.000 0.287 162 I C 1.232 177.403 176.117 0.091 0.000 1.008 162 I CA -0.438 60.883 61.300 0.035 0.000 1.104 162 I CB 2.223 40.236 38.000 0.022 0.000 1.264 162 I HN 0.644 nan 8.210 nan 0.000 0.438 163 T N 4.545 119.152 114.554 0.088 0.000 2.668 163 T HA 0.111 4.471 4.350 0.018 0.000 0.262 163 T C 0.580 175.462 174.700 0.303 0.000 1.045 163 T CA 0.823 63.099 62.100 0.294 0.000 1.152 163 T CB -0.037 69.084 68.868 0.422 0.000 0.864 163 T HN 0.343 nan 8.240 nan 0.000 0.419 164 L N 1.403 122.658 121.223 0.054 0.000 2.386 164 L HA 0.539 4.890 4.340 0.018 0.000 0.271 164 L C -0.845 175.942 176.870 -0.138 0.000 0.993 164 L CA -1.087 53.749 54.840 -0.007 0.000 0.819 164 L CB 1.884 43.816 42.059 -0.212 0.000 1.294 164 L HN 0.078 nan 8.230 nan 0.000 0.414 165 N N 2.172 120.818 118.700 -0.090 0.000 2.408 165 N HA 0.141 4.891 4.740 0.018 0.000 0.257 165 N C -0.660 174.823 175.510 -0.044 0.000 1.064 165 N CA -0.020 52.886 53.050 -0.239 0.000 0.952 165 N CB 0.405 38.455 38.487 -0.728 0.000 1.093 165 N HN 0.580 nan 8.380 nan 0.000 0.490 166 E N 1.953 122.082 120.200 -0.117 0.000 2.240 166 E HA -0.170 4.190 4.350 0.018 0.000 0.194 166 E C -1.773 174.768 176.600 -0.097 0.000 1.385 166 E CA 0.054 56.450 56.400 -0.007 0.000 0.686 166 E CB -0.537 29.268 29.700 0.174 0.000 1.125 166 E HN 0.672 nan 8.360 nan 0.000 0.359 167 P HA -0.207 nan 4.420 nan 0.000 0.221 167 P C 1.245 178.434 177.300 -0.184 0.000 1.145 167 P CA 1.114 63.949 63.100 -0.441 0.000 0.795 167 P CB -0.047 31.181 31.700 -0.785 0.000 0.775 168 W N 1.084 122.291 121.300 -0.155 0.000 2.358 168 W HA -0.178 4.489 4.660 0.012 0.000 0.303 168 W C 2.037 178.399 176.519 -0.262 0.000 1.208 168 W CA 1.340 58.650 57.345 -0.058 0.000 1.274 168 W CB -0.813 28.624 29.460 -0.039 0.000 1.138 168 W HN -0.308 nan 8.180 nan 0.000 0.515 169 V N 0.174 120.077 119.914 -0.018 0.000 2.295 169 V HA -0.333 3.798 4.120 0.018 0.000 0.246 169 V C 2.144 177.854 176.094 -0.640 0.000 1.049 169 V CA 1.871 63.969 62.300 -0.337 0.000 1.024 169 V CB -1.409 30.277 31.823 -0.228 0.000 0.648 169 V HN 0.136 nan 8.190 nan 0.000 0.447 170 V N 0.381 119.927 119.914 -0.614 0.000 2.252 170 V HA -0.334 3.797 4.120 0.018 0.000 0.249 170 V C 2.676 178.563 176.094 -0.346 0.000 1.056 170 V CA 2.471 64.436 62.300 -0.558 0.000 1.022 170 V CB -1.200 30.326 31.823 -0.494 0.000 0.641 170 V HN 0.578 nan 8.190 nan 0.000 0.445 171 A N -0.315 122.258 122.820 -0.412 0.000 1.840 171 A HA -0.082 4.249 4.320 0.018 0.000 0.214 171 A C 2.096 179.393 177.584 -0.479 0.000 1.198 171 A CA 1.729 53.537 52.037 -0.381 0.000 0.608 171 A CB -0.411 18.317 19.000 -0.453 0.000 0.839 171 A HN 0.396 nan 8.150 nan 0.000 0.443 172 I N -0.211 119.824 120.570 -0.892 0.000 2.339 172 I HA -0.075 4.106 4.170 0.018 0.000 0.245 172 I C 2.465 177.919 176.117 -1.106 0.000 1.096 172 I CA 0.936 61.554 61.300 -1.138 0.000 1.408 172 I CB -1.318 35.574 38.000 -1.847 0.000 1.092 172 I HN 0.111 nan 8.210 nan 0.000 0.423 173 V N 1.265 120.560 119.914 -1.033 0.000 2.515 173 V HA -0.084 4.047 4.120 0.018 0.000 0.250 173 V C 2.560 178.366 176.094 -0.481 0.000 1.058 173 V CA 1.825 63.708 62.300 -0.694 0.000 1.064 173 V CB -1.346 30.084 31.823 -0.655 0.000 0.675 173 V HN 0.492 nan 8.190 nan 0.000 0.461 174 G N -1.133 107.375 108.800 -0.487 0.000 2.453 174 G HA2 -0.135 3.836 3.960 0.018 0.000 0.215 174 G HA3 -0.135 3.836 3.960 0.018 0.000 0.215 174 G C 1.179 175.736 174.900 -0.572 0.000 1.147 174 G CA 0.606 45.397 45.100 -0.515 0.000 0.802 174 G HN 0.663 nan 8.290 nan 0.000 0.535 175 H N -2.045 116.838 119.070 -0.311 0.000 3.241 175 H HA 0.356 4.925 4.556 0.022 0.000 0.260 175 H C 1.509 176.715 175.328 -0.203 0.000 1.084 175 H CA -0.199 55.718 56.048 -0.218 0.000 1.203 175 H CB 0.874 30.522 29.762 -0.191 0.000 1.524 175 H HN 0.252 nan 8.280 nan 0.000 0.521 176 L N -1.067 120.045 121.223 -0.186 0.000 2.515 176 L HA 0.142 4.492 4.340 0.018 0.000 0.202 176 L C 0.983 177.880 176.870 0.044 0.000 1.056 176 L CA 1.060 55.821 54.840 -0.132 0.000 0.847 176 L CB -0.258 41.646 42.059 -0.259 0.000 1.131 176 L HN 0.034 nan 8.230 nan 0.000 0.484 177 Y N 0.902 121.125 120.300 -0.128 0.000 2.420 177 Y HA 0.379 4.937 4.550 0.013 0.000 0.292 177 Y C 2.066 177.930 175.900 -0.060 0.000 1.119 177 Y CA 0.120 58.170 58.100 -0.083 0.000 1.229 177 Y CB -0.979 37.419 38.460 -0.104 0.000 1.026 177 Y HN 0.321 nan 8.280 nan 0.000 0.554 178 G N -0.510 108.315 108.800 0.041 0.000 2.155 178 G HA2 -0.295 3.676 3.960 0.018 0.000 0.257 178 G HA3 -0.295 3.676 3.960 0.018 0.000 0.257 178 G C 1.073 176.037 174.900 0.107 0.000 0.983 178 G CA 0.617 45.734 45.100 0.029 0.000 0.676 178 G HN 0.293 nan 8.290 nan 0.000 0.528 179 V N -0.369 119.601 119.914 0.095 0.000 3.052 179 V HA 0.163 4.294 4.120 0.018 0.000 0.254 179 V C 1.261 177.545 176.094 0.316 0.000 1.100 179 V CA 1.452 63.882 62.300 0.216 0.000 1.112 179 V CB -0.206 31.706 31.823 0.148 0.000 0.738 179 V HN 0.648 nan 8.190 nan 0.000 0.469 180 H N -1.216 117.719 119.070 -0.225 0.000 2.670 180 H HA 0.652 5.210 4.556 0.003 0.000 0.361 180 H C 0.303 174.765 175.328 -1.443 0.000 1.169 180 H CA -0.661 55.046 56.048 -0.569 0.000 1.198 180 H CB 1.619 31.224 29.762 -0.262 0.000 1.700 180 H HN 0.318 nan 8.280 nan 0.000 0.542 181 A N 2.408 123.898 122.820 -2.217 0.000 2.587 181 A HA -0.011 4.319 4.320 0.018 0.000 0.233 181 A C -1.566 175.505 177.584 -0.855 0.000 1.049 181 A CA -0.736 50.258 52.037 -1.738 0.000 0.754 181 A CB -0.172 17.771 19.000 -1.763 0.000 0.977 181 A HN 0.603 nan 8.150 nan 0.000 0.509 182 P HA 0.103 nan 4.420 nan 0.000 0.249 182 P C 0.747 177.871 177.300 -0.293 0.000 1.241 182 P CA 0.991 63.838 63.100 -0.421 0.000 0.781 182 P CB -0.027 31.523 31.700 -0.250 0.000 1.088 183 G N 0.023 108.573 108.800 -0.416 0.000 2.204 183 G HA2 -0.243 3.727 3.960 0.018 0.000 0.244 183 G HA3 -0.243 3.727 3.960 0.018 0.000 0.244 183 G C -0.046 174.840 174.900 -0.023 0.000 1.062 183 G CA -0.179 44.894 45.100 -0.046 0.000 0.798 183 G HN 0.255 nan 8.290 nan 0.000 0.496 184 M N -0.508 119.018 119.600 -0.123 0.000 2.444 184 M HA 0.595 5.085 4.480 0.018 0.000 0.319 184 M C 0.787 177.076 176.300 -0.018 0.000 1.183 184 M CA -0.517 54.757 55.300 -0.044 0.000 1.032 184 M CB 1.401 33.989 32.600 -0.020 0.000 1.569 184 M HN 0.127 nan 8.290 nan 0.000 0.468 185 R N 1.677 122.186 120.500 0.014 0.000 2.639 185 R HA 0.312 4.663 4.340 0.018 0.000 0.273 185 R C -1.563 174.752 176.300 0.026 0.000 1.732 185 R CA -0.423 55.692 56.100 0.026 0.000 1.586 185 R CB 0.664 30.990 30.300 0.044 0.000 1.263 185 R HN 0.576 nan 8.270 nan 0.000 0.615 186 D N 2.564 122.976 120.400 0.020 0.000 2.763 186 D HA 0.128 4.779 4.640 0.018 0.000 0.235 186 D C 0.363 176.664 176.300 0.002 0.000 1.334 186 D CA -0.522 53.498 54.000 0.033 0.000 0.950 186 D CB 1.818 42.648 40.800 0.050 0.000 1.433 186 D HN 0.329 nan 8.370 nan 0.000 0.580 187 I N 3.670 124.209 120.570 -0.052 0.000 2.493 187 I HA -0.224 3.957 4.170 0.018 0.000 0.254 187 I C 0.997 176.986 176.117 -0.214 0.000 1.160 187 I CA 1.092 62.243 61.300 -0.247 0.000 1.445 187 I CB 0.146 37.790 38.000 -0.594 0.000 1.086 187 I HN 0.413 nan 8.210 nan 0.000 0.433 188 Y N -0.588 119.615 120.300 -0.161 0.000 2.263 188 Y HA -0.139 4.421 4.550 0.017 0.000 0.292 188 Y C 2.411 178.312 175.900 0.002 0.000 1.130 188 Y CA 1.241 59.331 58.100 -0.017 0.000 1.179 188 Y CB -0.769 37.694 38.460 0.004 0.000 0.998 188 Y HN -0.067 nan 8.280 nan 0.000 0.532 189 V N -0.155 119.839 119.914 0.133 0.000 2.295 189 V HA -0.334 3.797 4.120 0.018 0.000 0.246 189 V C 2.517 178.568 176.094 -0.072 0.000 1.049 189 V CA 1.781 64.104 62.300 0.039 0.000 1.024 189 V CB -1.319 30.534 31.823 0.050 0.000 0.648 189 V HN 0.456 nan 8.190 nan 0.000 0.447 190 A N -0.685 122.067 122.820 -0.113 0.000 1.940 190 A HA -0.205 4.126 4.320 0.018 0.000 0.219 190 A C 2.001 179.348 177.584 -0.394 0.000 1.176 190 A CA 1.964 53.822 52.037 -0.299 0.000 0.631 190 A CB -0.679 18.093 19.000 -0.381 0.000 0.814 190 A HN 0.501 nan 8.150 nan 0.000 0.446 191 F N -0.688 119.166 119.950 -0.160 0.000 2.416 191 F HA 0.076 4.616 4.527 0.021 0.000 0.296 191 F C 2.429 178.172 175.800 -0.095 0.000 1.099 191 F CA 0.935 58.846 58.000 -0.148 0.000 1.427 191 F CB -0.123 38.771 39.000 -0.177 0.000 1.079 191 F HN 0.075 nan 8.300 nan 0.000 0.536 192 R N -0.032 120.526 120.500 0.096 0.000 2.092 192 R HA -0.100 4.250 4.340 0.018 0.000 0.231 192 R C 2.434 178.770 176.300 0.059 0.000 1.119 192 R CA 1.132 57.287 56.100 0.091 0.000 0.970 192 R CB -0.597 29.749 30.300 0.077 0.000 0.864 192 R HN 0.248 nan 8.270 nan 0.000 0.440 193 A N 0.584 123.353 122.820 -0.085 0.000 1.877 193 A HA -0.123 4.207 4.320 0.018 0.000 0.216 193 A C 2.301 179.833 177.584 -0.088 0.000 1.186 193 A CA 1.398 53.349 52.037 -0.143 0.000 0.620 193 A CB -0.651 18.052 19.000 -0.496 0.000 0.822 193 A HN 0.110 nan 8.150 nan 0.000 0.443 194 V N -0.283 119.572 119.914 -0.099 0.000 2.250 194 V HA -0.373 3.757 4.120 0.018 0.000 0.250 194 V C 2.513 178.729 176.094 0.203 0.000 1.060 194 V CA 2.804 65.131 62.300 0.044 0.000 1.030 194 V CB -1.031 30.765 31.823 -0.044 0.000 0.643 194 V HN 0.847 nan 8.190 nan 0.000 0.445 195 H N 0.417 119.564 119.070 0.129 0.000 2.357 195 H HA -0.089 4.478 4.556 0.017 0.000 0.301 195 H C 2.220 177.647 175.328 0.165 0.000 1.082 195 H CA 1.970 58.146 56.048 0.213 0.000 1.342 195 H CB -0.104 29.774 29.762 0.193 0.000 1.389 195 H HN 0.361 nan 8.280 nan 0.000 0.511 196 N N 0.123 118.912 118.700 0.149 0.000 2.244 196 N HA -0.105 4.646 4.740 0.018 0.000 0.183 196 N C 2.043 177.626 175.510 0.122 0.000 1.016 196 N CA 0.851 53.968 53.050 0.112 0.000 0.866 196 N CB -0.209 38.378 38.487 0.167 0.000 0.980 196 N HN 0.369 nan 8.380 nan 0.000 0.430 197 L N 0.610 121.852 121.223 0.032 0.000 2.017 197 L HA -0.138 4.213 4.340 0.018 0.000 0.208 197 L C 2.258 179.102 176.870 -0.043 0.000 1.073 197 L CA 0.902 55.626 54.840 -0.194 0.000 0.745 197 L CB -0.465 41.362 42.059 -0.387 0.000 0.894 197 L HN 0.118 nan 8.230 nan 0.000 0.432 198 L N -0.665 120.608 121.223 0.083 0.000 2.012 198 L HA -0.254 4.097 4.340 0.018 0.000 0.210 198 L C 2.853 179.767 176.870 0.074 0.000 1.073 198 L CA 1.497 56.412 54.840 0.125 0.000 0.748 198 L CB -0.424 41.697 42.059 0.104 0.000 0.891 198 L HN 0.214 nan 8.230 nan 0.000 0.431 199 R N -0.485 120.000 120.500 -0.024 0.000 2.092 199 R HA -0.097 4.253 4.340 0.018 0.000 0.231 199 R C 2.392 178.727 176.300 0.058 0.000 1.119 199 R CA 1.188 57.275 56.100 -0.022 0.000 0.970 199 R CB -0.487 29.768 30.300 -0.074 0.000 0.864 199 R HN 0.357 nan 8.270 nan 0.000 0.440 200 A N 0.773 123.658 122.820 0.108 0.000 1.873 200 A HA -0.229 4.102 4.320 0.018 0.000 0.215 200 A C 1.986 179.739 177.584 0.280 0.000 1.186 200 A CA 1.783 53.950 52.037 0.217 0.000 0.616 200 A CB -0.784 18.343 19.000 0.212 0.000 0.823 200 A HN 0.484 nan 8.150 nan 0.000 0.442 201 H N 0.344 119.442 119.070 0.046 0.000 2.289 201 H HA -0.097 4.469 4.556 0.018 0.000 0.296 201 H C 2.048 177.439 175.328 0.105 0.000 1.091 201 H CA 2.573 58.675 56.048 0.090 0.000 1.274 201 H CB -0.412 29.332 29.762 -0.030 0.000 1.364 201 H HN 0.362 nan 8.280 nan 0.000 0.490 202 A N 1.129 123.837 122.820 -0.187 0.000 1.902 202 A HA -0.132 4.198 4.320 0.018 0.000 0.217 202 A C 2.461 179.969 177.584 -0.128 0.000 1.181 202 A CA 1.399 53.286 52.037 -0.249 0.000 0.623 202 A CB -0.413 18.542 19.000 -0.076 0.000 0.818 202 A HN 0.392 nan 8.150 nan 0.000 0.443 203 R N -0.378 120.112 120.500 -0.015 0.000 2.105 203 R HA -0.115 4.236 4.340 0.018 0.000 0.239 203 R C 2.409 178.719 176.300 0.018 0.000 1.135 203 R CA 1.422 57.532 56.100 0.016 0.000 0.967 203 R CB -0.923 29.412 30.300 0.060 0.000 0.861 203 R HN 0.542 nan 8.270 nan 0.000 0.442 204 A N 0.483 123.336 122.820 0.056 0.000 1.898 204 A HA -0.090 4.240 4.320 0.018 0.000 0.216 204 A C 2.460 180.071 177.584 0.046 0.000 1.181 204 A CA 1.343 53.405 52.037 0.042 0.000 0.620 204 A CB -0.518 18.504 19.000 0.038 0.000 0.819 204 A HN 0.101 nan 8.150 nan 0.000 0.442 205 V N 0.542 120.387 119.914 -0.114 0.000 2.287 205 V HA -0.313 3.818 4.120 0.018 0.000 0.248 205 V C 2.547 178.607 176.094 -0.056 0.000 1.053 205 V CA 2.454 64.661 62.300 -0.154 0.000 1.027 205 V CB -0.716 30.931 31.823 -0.294 0.000 0.646 205 V HN 0.704 nan 8.190 nan 0.000 0.447 206 K N 0.045 120.409 120.400 -0.061 0.000 2.032 206 K HA -0.193 4.137 4.320 0.018 0.000 0.209 206 K C 2.046 178.629 176.600 -0.029 0.000 1.048 206 K CA 2.022 58.284 56.287 -0.042 0.000 0.927 206 K CB -0.246 32.231 32.500 -0.037 0.000 0.712 206 K HN 0.354 nan 8.250 nan 0.000 0.441 207 V N 1.104 121.024 119.914 0.009 0.000 2.407 207 V HA -0.213 3.917 4.120 0.018 0.000 0.248 207 V C 2.081 178.162 176.094 -0.022 0.000 1.055 207 V CA 1.737 64.056 62.300 0.032 0.000 1.049 207 V CB -0.665 31.216 31.823 0.097 0.000 0.662 207 V HN 0.325 nan 8.190 nan 0.000 0.455 208 F N 1.687 121.445 119.950 -0.320 0.000 2.095 208 F HA -0.191 4.347 4.527 0.019 0.000 0.298 208 F C 2.567 178.072 175.800 -0.492 0.000 1.104 208 F CA 1.663 59.149 58.000 -0.856 0.000 1.232 208 F CB -0.219 38.166 39.000 -1.026 0.000 0.987 208 F HN 0.009 nan 8.300 nan 0.000 0.475 209 R N 0.562 120.907 120.500 -0.257 0.000 2.152 209 R HA -0.180 4.171 4.340 0.018 0.000 0.232 209 R C 2.103 178.261 176.300 -0.237 0.000 1.117 209 R CA 1.447 57.401 56.100 -0.243 0.000 0.981 209 R CB -1.271 28.966 30.300 -0.106 0.000 0.870 209 R HN 0.572 nan 8.270 nan 0.000 0.451 210 E N 0.060 120.140 120.200 -0.199 0.000 2.299 210 E HA -0.051 4.310 4.350 0.018 0.000 0.193 210 E C 0.379 176.871 176.600 -0.179 0.000 0.998 210 E CA 1.098 57.408 56.400 -0.149 0.000 0.851 210 E CB 0.385 30.030 29.700 -0.091 0.000 0.795 210 E HN 0.203 nan 8.360 nan 0.000 0.492 211 T N -0.557 113.834 114.554 -0.271 0.000 3.056 211 T HA 0.160 4.521 4.350 0.018 0.000 0.243 211 T C 0.387 174.875 174.700 -0.354 0.000 0.995 211 T CA 0.045 61.996 62.100 -0.249 0.000 1.091 211 T CB 0.933 69.709 68.868 -0.153 0.000 0.990 211 T HN -0.067 nan 8.240 nan 0.000 0.464 212 V N 2.563 122.085 119.914 -0.653 0.000 2.235 212 V HA 0.497 4.628 4.120 0.018 0.000 0.266 212 V C 1.341 177.050 176.094 -0.643 0.000 1.055 212 V CA -0.690 61.190 62.300 -0.700 0.000 0.844 212 V CB 0.107 31.275 31.823 -1.092 0.000 1.097 212 V HN 0.449 nan 8.190 nan 0.000 0.453 213 K N 0.888 121.074 120.400 -0.356 0.000 2.286 213 K HA -0.212 4.119 4.320 0.018 0.000 0.203 213 K C 1.316 177.809 176.600 -0.179 0.000 1.045 213 K CA 2.216 58.359 56.287 -0.240 0.000 0.935 213 K CB -0.213 nan 32.500 nan 0.000 0.737 213 K HN 0.641 nan 8.250 nan 0.000 0.460 214 D N -1.428 118.873 120.400 -0.165 0.000 2.423 214 D HA 0.112 4.763 4.640 0.018 0.000 0.208 214 D C 1.081 177.382 176.300 0.002 0.000 1.068 214 D CA 0.578 54.542 54.000 -0.061 0.000 0.860 214 D CB 0.311 41.099 40.800 -0.020 0.000 0.992 214 D HN 0.484 nan 8.370 nan 0.000 0.504 215 G N 0.401 109.190 108.800 -0.017 0.000 2.621 215 G HA2 0.333 4.304 3.960 0.018 0.000 0.271 215 G HA3 0.333 4.304 3.960 0.018 0.000 0.271 215 G C -0.067 175.100 174.900 0.445 0.000 1.236 215 G CA -0.259 45.023 45.100 0.303 0.000 0.958 215 G HN -0.090 nan 8.290 nan 0.000 0.512 216 K N -0.716 119.959 120.400 0.458 0.000 2.316 216 K HA 0.576 4.907 4.320 0.018 0.000 0.251 216 K C -1.244 175.455 176.600 0.165 0.000 0.934 216 K CA -0.572 55.925 56.287 0.350 0.000 0.802 216 K CB 2.693 35.372 32.500 0.300 0.000 1.171 216 K HN 0.364 nan 8.250 nan 0.000 0.426 217 I N 0.867 121.388 120.570 -0.080 0.000 2.647 217 I HA 0.579 4.759 4.170 0.018 0.000 0.295 217 I C -0.549 175.206 176.117 -0.604 0.000 1.078 217 I CA -0.184 60.856 61.300 -0.434 0.000 1.048 217 I CB 1.912 39.292 38.000 -1.034 0.000 1.239 217 I HN 0.786 nan 8.210 nan 0.000 0.421 218 G N 6.287 114.492 108.800 -0.993 0.000 2.976 218 G HA2 0.669 4.640 3.960 0.018 0.000 0.276 218 G HA3 0.669 4.640 3.960 0.018 0.000 0.276 218 G C -1.841 172.684 174.900 -0.625 0.000 1.207 218 G CA -0.563 43.816 45.100 -1.202 0.000 0.803 218 G HN 0.712 nan 8.290 nan 0.000 0.572 219 I N -0.944 119.256 120.570 -0.616 0.000 2.842 219 I HA 0.593 4.774 4.170 0.018 0.000 0.297 219 I C -1.598 174.059 176.117 -0.767 0.000 1.380 219 I CA -0.868 60.071 61.300 -0.601 0.000 1.018 219 I CB 2.217 39.767 38.000 -0.749 0.000 1.311 219 I HN 0.379 nan 8.210 nan 0.000 0.439 220 V N 6.660 126.108 119.914 -0.776 0.000 2.459 220 V HA 0.541 4.672 4.120 0.018 0.000 0.295 220 V C -0.934 174.680 176.094 -0.799 0.000 1.029 220 V CA -0.289 61.640 62.300 -0.619 0.000 0.874 220 V CB 1.513 33.165 31.823 -0.286 0.000 0.985 220 V HN 0.447 nan 8.190 nan 0.000 0.438 221 F N 3.664 123.607 119.950 -0.012 0.000 2.532 221 F HA 0.488 5.025 4.527 0.016 0.000 0.321 221 F C 0.588 176.433 175.800 0.076 0.000 1.089 221 F CA -1.274 56.732 58.000 0.009 0.000 0.926 221 F CB 1.296 40.358 39.000 0.103 0.000 1.168 221 F HN 0.555 nan 8.300 nan 0.000 0.459 222 N N 2.594 121.433 118.700 0.232 0.000 2.518 222 N HA 0.214 4.965 4.740 0.018 0.000 0.266 222 N C -1.219 174.386 175.510 0.159 0.000 1.196 222 N CA -0.218 52.930 53.050 0.162 0.000 0.947 222 N CB 0.925 39.457 38.487 0.075 0.000 1.098 222 N HN 0.671 nan 8.380 nan 0.000 0.450 223 N N -0.162 118.650 118.700 0.187 0.000 2.264 223 N HA 0.361 5.111 4.740 0.018 0.000 0.288 223 N C -0.818 174.790 175.510 0.163 0.000 1.094 223 N CA -0.729 52.454 53.050 0.222 0.000 0.817 223 N CB 2.321 41.063 38.487 0.426 0.000 1.604 223 N HN 0.715 nan 8.380 nan 0.000 0.473 224 G N -0.001 108.781 108.800 -0.030 0.000 2.454 224 G HA2 0.378 4.349 3.960 0.018 0.000 0.329 224 G HA3 0.378 4.349 3.960 0.018 0.000 0.329 224 G C -1.602 173.125 174.900 -0.289 0.000 1.177 224 G CA -0.233 44.679 45.100 -0.314 0.000 0.951 224 G HN 0.456 nan 8.290 nan 0.000 0.485 225 Y N 1.791 121.932 120.300 -0.265 0.000 2.518 225 Y HA 0.586 5.145 4.550 0.017 0.000 0.344 225 Y C -1.104 174.520 175.900 -0.460 0.000 0.982 225 Y CA -2.356 55.547 58.100 -0.328 0.000 1.234 225 Y CB -0.055 38.350 38.460 -0.092 0.000 1.114 225 Y HN 0.239 nan 8.280 nan 0.000 0.515 226 F N 4.194 123.993 119.950 -0.252 0.000 2.411 226 F HA 0.410 4.946 4.527 0.015 0.000 0.350 226 F C 0.303 175.781 175.800 -0.538 0.000 1.114 226 F CA -0.574 57.279 58.000 -0.244 0.000 1.135 226 F CB 0.887 39.872 39.000 -0.025 0.000 1.120 226 F HN 0.383 nan 8.300 nan 0.000 0.495 227 E N 4.665 124.714 120.200 -0.250 0.000 2.212 227 E HA 0.368 4.728 4.350 0.018 0.000 0.268 227 E C -2.576 173.999 176.600 -0.042 0.000 0.902 227 E CA -2.294 53.955 56.400 -0.251 0.000 0.779 227 E CB 2.067 31.560 29.700 -0.345 0.000 1.172 227 E HN 0.223 nan 8.360 nan 0.000 0.409 228 P HA 0.087 nan 4.420 nan 0.000 0.284 228 P C -0.311 177.006 177.300 0.028 0.000 1.253 228 P CA -0.107 63.008 63.100 0.024 0.000 0.800 228 P CB 1.434 33.149 31.700 0.026 0.000 0.961 229 A N 2.432 125.280 122.820 0.047 0.000 2.209 229 A HA 0.113 4.444 4.320 0.018 0.000 0.212 229 A C 1.007 178.614 177.584 0.038 0.000 1.158 229 A CA 1.355 53.421 52.037 0.048 0.000 0.742 229 A CB -0.669 18.367 19.000 0.060 0.000 0.790 229 A HN 0.768 nan 8.150 nan 0.000 0.472 230 S N -1.643 114.077 115.700 0.034 0.000 2.755 230 S HA 0.512 4.992 4.470 0.018 0.000 0.286 230 S C -0.811 173.804 174.600 0.026 0.000 1.207 230 S CA -0.243 57.974 58.200 0.029 0.000 0.892 230 S CB 0.582 63.801 63.200 0.031 0.000 1.240 230 S HN 0.530 nan 8.310 nan 0.000 0.525 237 R N 1.543 122.082 120.500 0.064 0.000 2.148 237 R HA 0.089 4.440 4.340 0.018 0.000 0.223 237 R C 1.931 178.302 176.300 0.119 0.000 1.088 237 R CA 1.423 57.572 56.100 0.082 0.000 0.985 237 R CB -0.035 30.293 30.300 0.047 0.000 0.880 237 R HN 0.528 nan 8.270 nan 0.000 0.451 238 A N 0.271 123.158 122.820 0.112 0.000 1.933 238 A HA -0.090 4.241 4.320 0.018 0.000 0.218 238 A C 2.145 179.782 177.584 0.087 0.000 1.175 238 A CA 1.371 53.473 52.037 0.110 0.000 0.628 238 A CB -0.390 18.661 19.000 0.085 0.000 0.814 238 A HN 0.205 nan 8.150 nan 0.000 0.444 239 V N -0.340 119.618 119.914 0.074 0.000 2.358 239 V HA -0.225 3.906 4.120 0.018 0.000 0.246 239 V C 2.590 178.757 176.094 0.122 0.000 1.047 239 V CA 2.178 64.519 62.300 0.069 0.000 1.035 239 V CB -0.763 31.107 31.823 0.079 0.000 0.658 239 V HN 0.603 nan 8.190 nan 0.000 0.452 240 R N -0.728 119.864 120.500 0.152 0.000 2.083 240 R HA -0.226 4.125 4.340 0.018 0.000 0.237 240 R C 2.233 178.651 176.300 0.197 0.000 1.137 240 R CA 2.282 58.498 56.100 0.193 0.000 0.951 240 R CB -0.438 29.962 30.300 0.166 0.000 0.851 240 R HN 0.512 nan 8.270 nan 0.000 0.434 241 F N 0.472 120.443 119.950 0.035 0.000 2.102 241 F HA -0.225 4.312 4.527 0.017 0.000 0.298 241 F C 2.021 177.814 175.800 -0.012 0.000 1.105 241 F CA 1.454 59.456 58.000 0.004 0.000 1.239 241 F CB -0.147 38.814 39.000 -0.065 0.000 0.991 241 F HN -0.019 nan 8.300 nan 0.000 0.474 242 M N -0.209 119.229 119.600 -0.271 0.000 2.117 242 M HA -0.220 4.271 4.480 0.018 0.000 0.262 242 M C 2.306 178.365 176.300 -0.401 0.000 1.065 242 M CA 1.970 56.894 55.300 -0.627 0.000 1.114 242 M CB -1.894 29.990 32.600 -1.194 0.000 1.361 242 M HN 0.386 nan 8.290 nan 0.000 0.408 243 H N 0.377 119.375 119.070 -0.120 0.000 2.353 243 H HA -0.105 4.461 4.556 0.018 0.000 0.300 243 H C 1.944 177.231 175.328 -0.068 0.000 1.090 243 H CA 2.106 58.221 56.048 0.111 0.000 1.327 243 H CB 0.022 29.945 29.762 0.269 0.000 1.383 243 H HN 0.469 nan 8.280 nan 0.000 0.508 244 Q N -1.541 118.150 119.800 -0.180 0.000 2.245 244 Q HA -0.054 4.297 4.340 0.018 0.000 0.201 244 Q C 1.558 177.437 176.000 -0.202 0.000 0.955 244 Q CA 1.003 56.682 55.803 -0.208 0.000 0.870 244 Q CB 0.070 28.799 28.738 -0.016 0.000 0.945 244 Q HN 0.453 nan 8.270 nan 0.000 0.461 245 F N 0.890 120.544 119.950 -0.493 0.000 2.243 245 F HA 0.098 4.635 4.527 0.018 0.000 0.287 245 F C 1.626 177.221 175.800 -0.340 0.000 1.067 245 F CA 0.975 58.717 58.000 -0.430 0.000 1.304 245 F CB -0.099 38.377 39.000 -0.873 0.000 1.087 245 F HN -0.067 nan 8.300 nan 0.000 0.513 246 N N 0.010 118.277 118.700 -0.722 0.000 2.395 246 N HA -0.045 4.706 4.740 0.018 0.000 0.175 246 N C -0.073 175.054 175.510 -0.638 0.000 1.029 246 N CA 0.193 52.602 53.050 -1.068 0.000 0.897 246 N CB 0.056 38.170 38.487 -0.623 0.000 0.991 246 N HN 0.223 nan 8.380 nan 0.000 0.441 247 N N 0.382 118.869 118.700 -0.355 0.000 2.538 247 N HA 0.041 4.792 4.740 0.018 0.000 0.292 247 N C 0.949 176.238 175.510 -0.369 0.000 1.262 247 N CA -0.437 52.455 53.050 -0.264 0.000 0.976 247 N CB -0.093 38.278 38.487 -0.193 0.000 1.161 247 N HN 0.081 nan 8.380 nan 0.000 0.598 248 Y N -0.995 119.224 120.300 -0.135 0.000 2.283 248 Y HA -0.014 4.546 4.550 0.017 0.000 0.285 248 Y C -1.254 174.383 175.900 -0.438 0.000 1.176 248 Y CA 0.869 58.717 58.100 -0.420 0.000 1.229 248 Y CB -2.167 36.133 38.460 -0.266 0.000 0.975 248 Y HN 0.447 nan 8.280 nan 0.000 0.537 249 P HA -0.168 nan 4.420 nan 0.000 0.220 249 P C 1.813 178.990 177.300 -0.205 0.000 1.148 249 P CA 1.167 64.130 63.100 -0.228 0.000 0.803 249 P CB -0.085 31.489 31.700 -0.210 0.000 0.782 250 L N -1.773 119.290 121.223 -0.266 0.000 2.127 250 L HA -0.143 4.207 4.340 0.018 0.000 0.211 250 L C 1.692 178.238 176.870 -0.540 0.000 1.089 250 L CA 2.068 56.715 54.840 -0.323 0.000 0.757 250 L CB -0.975 40.827 42.059 -0.428 0.000 0.899 250 L HN -0.112 nan 8.230 nan 0.000 0.434 251 F N -2.220 117.600 119.950 -0.218 0.000 2.500 251 F HA 0.142 4.679 4.527 0.017 0.000 0.285 251 F C 2.041 177.656 175.800 -0.308 0.000 1.088 251 F CA 0.215 58.074 58.000 -0.235 0.000 1.432 251 F CB -0.318 38.533 39.000 -0.248 0.000 1.131 251 F HN -0.159 nan 8.300 nan 0.000 0.582 252 L N -0.122 120.910 121.223 -0.317 0.000 2.217 252 L HA -0.132 4.218 4.340 0.018 0.000 0.211 252 L C 1.901 178.464 176.870 -0.511 0.000 1.107 252 L CA 1.062 55.633 54.840 -0.447 0.000 0.783 252 L CB -0.580 41.071 42.059 -0.681 0.000 0.919 252 L HN 0.195 nan 8.230 nan 0.000 0.442 253 N N -0.115 118.384 118.700 -0.335 0.000 2.106 253 N HA -0.123 4.628 4.740 0.018 0.000 0.188 253 N C -0.946 174.545 175.510 -0.032 0.000 1.029 253 N CA 1.331 54.388 53.050 0.012 0.000 0.848 253 N CB -0.515 38.066 38.487 0.156 0.000 1.007 253 N HN 0.052 nan 8.380 nan 0.000 0.423 254 P HA -0.141 nan 4.420 nan 0.000 0.214 254 P C 1.167 178.400 177.300 -0.111 0.000 1.163 254 P CA 1.234 64.212 63.100 -0.203 0.000 0.889 254 P CB 0.030 31.524 31.700 -0.343 0.000 0.790 255 I N -2.975 117.517 120.570 -0.130 0.000 2.163 255 I HA -0.276 3.905 4.170 0.018 0.000 0.243 255 I C 2.152 178.117 176.117 -0.253 0.000 1.085 255 I CA 1.739 62.919 61.300 -0.200 0.000 1.347 255 I CB -0.513 37.326 38.000 -0.268 0.000 1.044 255 I HN -0.049 nan 8.210 nan 0.000 0.408 256 Y N -0.204 120.087 120.300 -0.015 0.000 2.479 256 Y HA 0.118 4.679 4.550 0.017 0.000 0.283 256 Y C 2.246 178.206 175.900 0.101 0.000 1.109 256 Y CA 0.641 58.784 58.100 0.071 0.000 1.239 256 Y CB 0.144 38.702 38.460 0.162 0.000 1.108 256 Y HN -0.058 nan 8.280 nan 0.000 0.548 257 R N -1.376 119.262 120.500 0.230 0.000 2.446 257 R HA 0.279 4.630 4.340 0.018 0.000 0.254 257 R C 0.966 177.323 176.300 0.095 0.000 0.918 257 R CA 0.604 56.812 56.100 0.179 0.000 1.069 257 R CB 0.893 31.328 30.300 0.226 0.000 1.194 257 R HN 0.267 nan 8.270 nan 0.000 0.534 258 G N 2.072 110.900 108.800 0.046 0.000 2.147 258 G HA2 -0.249 3.722 3.960 0.018 0.000 0.244 258 G HA3 -0.249 3.722 3.960 0.018 0.000 0.244 258 G C -0.482 174.426 174.900 0.014 0.000 1.005 258 G CA 0.611 45.719 45.100 0.014 0.000 0.713 258 G HN 0.382 nan 8.290 nan 0.000 0.515 259 D N -2.071 118.326 120.400 -0.005 0.000 2.671 259 D HA 0.481 5.132 4.640 0.018 0.000 0.273 259 D C -0.431 175.826 176.300 -0.071 0.000 1.264 259 D CA -0.671 53.344 54.000 0.024 0.000 0.788 259 D CB 0.478 41.356 40.800 0.130 0.000 1.324 259 D HN -0.040 nan 8.370 nan 0.000 0.424 260 Y N 0.583 120.946 120.300 0.105 0.000 2.379 260 Y HA 0.310 4.870 4.550 0.018 0.000 0.337 260 Y C -1.377 174.552 175.900 0.048 0.000 1.238 260 Y CA -1.059 57.051 58.100 0.017 0.000 1.405 260 Y CB 0.030 38.444 38.460 -0.077 0.000 1.310 260 Y HN 0.111 nan 8.280 nan 0.000 0.569 261 P HA -0.063 nan 4.420 nan 0.000 0.269 261 P C 0.654 178.048 177.300 0.157 0.000 1.217 261 P CA 0.067 63.266 63.100 0.165 0.000 0.783 261 P CB 0.664 32.442 31.700 0.131 0.000 0.898 262 E N 1.364 121.646 120.200 0.137 0.000 2.051 262 E HA -0.160 4.201 4.350 0.018 0.000 0.192 262 E C 1.464 178.139 176.600 0.124 0.000 0.991 262 E CA 1.246 57.716 56.400 0.117 0.000 0.799 262 E CB -0.254 29.507 29.700 0.102 0.000 0.748 262 E HN 0.355 nan 8.360 nan 0.000 0.449 263 L N 0.532 121.855 121.223 0.167 0.000 2.291 263 L HA -0.087 4.264 4.340 0.018 0.000 0.214 263 L C 2.468 179.537 176.870 0.331 0.000 1.120 263 L CA 0.168 55.153 54.840 0.241 0.000 0.799 263 L CB -0.197 42.062 42.059 0.333 0.000 0.925 263 L HN 0.086 nan 8.230 nan 0.000 0.446 264 V N 0.436 120.501 119.914 0.251 0.000 2.307 264 V HA -0.259 3.872 4.120 0.018 0.000 0.245 264 V C 2.440 178.555 176.094 0.035 0.000 1.045 264 V CA 1.547 63.978 62.300 0.219 0.000 1.024 264 V CB -0.283 31.644 31.823 0.174 0.000 0.651 264 V HN 0.343 nan 8.190 nan 0.000 0.449 265 L N -0.421 120.805 121.223 0.005 0.000 2.083 265 L HA -0.183 4.167 4.340 0.018 0.000 0.209 265 L C 2.617 179.417 176.870 -0.117 0.000 1.083 265 L CA 1.585 56.367 54.840 -0.096 0.000 0.752 265 L CB -0.712 41.343 42.059 -0.007 0.000 0.899 265 L HN 0.394 nan 8.230 nan 0.000 0.433 266 E N -0.162 120.024 120.200 -0.024 0.000 2.070 266 E HA -0.281 4.080 4.350 0.018 0.000 0.197 266 E C 2.052 178.600 176.600 -0.087 0.000 1.004 266 E CA 1.798 58.172 56.400 -0.043 0.000 0.805 266 E CB -0.242 29.464 29.700 0.009 0.000 0.744 266 E HN 0.432 nan 8.360 nan 0.000 0.451 267 F N 0.336 120.164 119.950 -0.202 0.000 2.293 267 F HA 0.063 4.600 4.527 0.017 0.000 0.297 267 F C 1.690 177.238 175.800 -0.419 0.000 1.089 267 F CA 1.365 59.199 58.000 -0.277 0.000 1.377 267 F CB 0.193 39.043 39.000 -0.249 0.000 1.051 267 F HN -0.097 nan 8.300 nan 0.000 0.511 268 A N -0.652 121.705 122.820 -0.773 0.000 2.585 268 A HA 0.291 4.622 4.320 0.018 0.000 0.266 268 A C 1.683 178.612 177.584 -1.091 0.000 1.178 268 A CA 0.032 51.314 52.037 -1.258 0.000 0.966 268 A CB -0.404 17.647 19.000 -1.582 0.000 1.170 268 A HN 0.248 nan 8.150 nan 0.000 0.558 269 R N 2.175 122.231 120.500 -0.740 0.000 2.091 269 R HA -0.186 4.165 4.340 0.018 0.000 0.238 269 R C 1.703 177.686 176.300 -0.528 0.000 1.136 269 R CA 2.450 58.235 56.100 -0.524 0.000 0.959 269 R CB -0.504 29.617 30.300 -0.297 0.000 0.856 269 R HN 0.704 nan 8.270 nan 0.000 0.437 270 E N -1.154 118.631 120.200 -0.693 0.000 2.333 270 E HA -0.214 4.146 4.350 0.018 0.000 0.198 270 E C 0.928 177.198 176.600 -0.550 0.000 1.007 270 E CA 1.109 57.166 56.400 -0.572 0.000 0.845 270 E CB -0.342 28.992 29.700 -0.610 0.000 0.766 270 E HN 0.466 nan 8.360 nan 0.000 0.507 271 Y N 1.011 120.925 120.300 -0.644 0.000 2.503 271 Y HA 0.280 4.842 4.550 0.020 0.000 0.278 271 Y C 1.181 176.862 175.900 -0.364 0.000 1.111 271 Y CA -0.377 57.299 58.100 -0.707 0.000 1.270 271 Y CB -0.154 37.783 38.460 -0.872 0.000 1.063 271 Y HN -0.073 nan 8.280 nan 0.000 0.548 272 L N 2.168 123.208 121.223 -0.304 0.000 2.453 272 L HA 0.223 4.573 4.340 0.018 0.000 0.261 272 L C -1.968 174.842 176.870 -0.099 0.000 1.179 272 L CA -2.039 52.653 54.840 -0.247 0.000 0.813 272 L CB 0.105 41.850 42.059 -0.523 0.000 1.110 272 L HN -0.114 nan 8.230 nan 0.000 0.466 273 P HA -0.056 nan 4.420 nan 0.000 0.268 273 P C 0.246 177.579 177.300 0.055 0.000 1.208 273 P CA -0.059 63.038 63.100 -0.005 0.000 0.777 273 P CB 0.514 32.193 31.700 -0.036 0.000 0.875 274 E N 1.704 121.929 120.200 0.042 0.000 2.077 274 E HA -0.206 4.154 4.350 0.018 0.000 0.193 274 E C 0.147 176.759 176.600 0.020 0.000 0.989 274 E CA 1.282 57.704 56.400 0.038 0.000 0.800 274 E CB -0.212 29.496 29.700 0.013 0.000 0.746 274 E HN 0.457 nan 8.360 nan 0.000 0.452 275 N N -0.003 118.695 118.700 -0.003 0.000 2.453 275 N HA 0.060 4.811 4.740 0.018 0.000 0.270 275 N C 0.215 175.678 175.510 -0.079 0.000 1.195 275 N CA -0.155 52.856 53.050 -0.065 0.000 0.902 275 N CB 0.335 38.801 38.487 -0.035 0.000 1.186 275 N HN 0.304 nan 8.380 nan 0.000 0.510 276 Y N 0.393 120.646 120.300 -0.079 0.000 2.256 276 Y HA -0.091 4.470 4.550 0.019 0.000 0.288 276 Y C 1.608 177.562 175.900 0.089 0.000 1.155 276 Y CA 1.061 59.078 58.100 -0.138 0.000 1.203 276 Y CB -0.171 38.105 38.460 -0.306 0.000 0.980 276 Y HN -0.083 nan 8.280 nan 0.000 0.530 277 K N 0.364 120.296 120.400 -0.780 0.000 2.209 277 K HA -0.164 4.166 4.320 0.018 0.000 0.204 277 K C 1.290 177.816 176.600 -0.124 0.000 1.048 277 K CA 1.366 57.390 56.287 -0.438 0.000 0.940 277 K CB -0.254 31.944 32.500 -0.503 0.000 0.729 277 K HN 0.430 nan 8.250 nan 0.000 0.451 278 D N 1.156 121.507 120.400 -0.082 0.000 2.265 278 D HA -0.140 4.511 4.640 0.018 0.000 0.208 278 D C 1.055 177.379 176.300 0.040 0.000 0.977 278 D CA 1.098 55.090 54.000 -0.014 0.000 0.871 278 D CB -0.074 40.724 40.800 -0.003 0.000 0.925 278 D HN 0.218 nan 8.370 nan 0.000 0.485 279 D N -0.517 119.952 120.400 0.116 0.000 2.350 279 D HA 0.014 4.665 4.640 0.018 0.000 0.213 279 D C 1.943 178.286 176.300 0.072 0.000 1.031 279 D CA -0.001 54.071 54.000 0.120 0.000 0.861 279 D CB 0.207 41.134 40.800 0.212 0.000 0.926 279 D HN 0.142 nan 8.370 nan 0.000 0.520 280 M N 0.899 120.542 119.600 0.073 0.000 2.229 280 M HA -0.103 4.388 4.480 0.018 0.000 0.264 280 M C 2.322 178.626 176.300 0.006 0.000 1.063 280 M CA 0.908 56.230 55.300 0.037 0.000 1.114 280 M CB -0.768 31.853 32.600 0.036 0.000 1.387 280 M HN -0.001 nan 8.290 nan 0.000 0.420 281 S N -0.210 115.493 115.700 0.005 0.000 2.402 281 S HA -0.126 4.355 4.470 0.018 0.000 0.229 281 S C 1.670 176.265 174.600 -0.008 0.000 1.021 281 S CA 1.137 59.336 58.200 -0.002 0.000 0.974 281 S CB -0.425 62.775 63.200 -0.001 0.000 0.800 281 S HN 0.529 nan 8.310 nan 0.000 0.484 282 E N 1.092 121.288 120.200 -0.006 0.000 2.107 282 E HA 0.091 4.452 4.350 0.018 0.000 0.191 282 E C 1.904 178.490 176.600 -0.023 0.000 0.982 282 E CA 1.064 57.455 56.400 -0.014 0.000 0.809 282 E CB -0.326 29.368 29.700 -0.010 0.000 0.756 282 E HN 0.561 nan 8.360 nan 0.000 0.459 283 I N 1.397 121.956 120.570 -0.020 0.000 2.454 283 I HA -0.270 3.910 4.170 0.018 0.000 0.254 283 I C 1.932 178.036 176.117 -0.023 0.000 1.156 283 I CA 1.071 62.362 61.300 -0.015 0.000 1.433 283 I CB -0.163 37.819 38.000 -0.030 0.000 1.082 283 I HN 0.117 nan 8.210 nan 0.000 0.432 284 Q N 0.671 120.449 119.800 -0.037 0.000 2.466 284 Q HA -0.085 4.266 4.340 0.018 0.000 0.210 284 Q C 0.410 176.369 176.000 -0.068 0.000 0.961 284 Q CA -0.005 55.763 55.803 -0.058 0.000 0.953 284 Q CB -0.166 28.553 28.738 -0.031 0.000 1.011 284 Q HN 0.312 nan 8.270 nan 0.000 0.516 285 E N 2.664 122.827 120.200 -0.062 0.000 2.765 285 E HA -0.144 4.217 4.350 0.018 0.000 0.256 285 E C -0.350 176.200 176.600 -0.083 0.000 0.935 285 E CA 0.473 56.830 56.400 -0.072 0.000 0.954 285 E CB 0.328 29.967 29.700 -0.102 0.000 0.908 285 E HN -0.043 nan 8.360 nan 0.000 0.500 286 K N 5.443 125.808 120.400 -0.058 0.000 2.447 286 K HA 0.077 4.408 4.320 0.018 0.000 0.281 286 K C 0.092 176.666 176.600 -0.043 0.000 1.031 286 K CA -0.161 56.100 56.287 -0.043 0.000 1.019 286 K CB 0.019 32.521 32.500 0.003 0.000 0.918 286 K HN 0.612 nan 8.250 nan 0.000 0.476 287 I N 0.697 121.240 120.570 -0.046 0.000 2.707 287 I HA 0.280 4.460 4.170 0.018 0.000 0.309 287 I C -0.049 176.093 176.117 0.041 0.000 1.001 287 I CA -0.818 60.462 61.300 -0.033 0.000 1.129 287 I CB 1.732 39.703 38.000 -0.049 0.000 1.308 287 I HN 0.532 nan 8.210 nan 0.000 0.466 288 D N 2.725 123.147 120.400 0.036 0.000 2.301 288 D HA 0.161 4.812 4.640 0.018 0.000 0.206 288 D C -0.133 176.369 176.300 0.337 0.000 0.979 288 D CA 1.289 55.400 54.000 0.186 0.000 0.874 288 D CB 0.420 41.369 40.800 0.248 0.000 0.968 288 D HN 0.564 nan 8.370 nan 0.000 0.510 289 F N -1.465 118.580 119.950 0.159 0.000 2.693 289 F HA 0.546 5.082 4.527 0.016 0.000 0.309 289 F C -1.599 174.312 175.800 0.185 0.000 1.129 289 F CA -1.391 56.734 58.000 0.210 0.000 0.948 289 F CB 1.115 40.315 39.000 0.334 0.000 1.315 289 F HN -0.401 nan 8.300 nan 0.000 0.447 290 V N 1.884 122.050 119.914 0.421 0.000 2.417 290 V HA 0.760 4.891 4.120 0.018 0.000 0.291 290 V C 0.296 176.638 176.094 0.413 0.000 1.024 290 V CA -0.381 62.092 62.300 0.289 0.000 0.861 290 V CB 1.368 33.353 31.823 0.269 0.000 0.985 290 V HN 1.150 nan 8.190 nan 0.000 0.436 291 G N 5.023 113.978 108.800 0.257 0.000 2.332 291 G HA2 0.667 4.638 3.960 0.018 0.000 0.310 291 G HA3 0.667 4.638 3.960 0.018 0.000 0.310 291 G C -0.953 174.048 174.900 0.167 0.000 1.123 291 G CA -0.483 44.765 45.100 0.248 0.000 0.873 291 G HN 0.590 nan 8.290 nan 0.000 0.460 292 L N 2.562 123.916 121.223 0.218 0.000 2.349 292 L HA 0.366 4.717 4.340 0.018 0.000 0.278 292 L C -0.747 176.261 176.870 0.229 0.000 0.996 292 L CA -1.173 53.821 54.840 0.256 0.000 0.825 292 L CB 1.871 44.093 42.059 0.272 0.000 1.243 292 L HN 0.359 nan 8.230 nan 0.000 0.412 293 N N 2.389 121.224 118.700 0.225 0.000 2.479 293 N HA 0.439 5.189 4.740 0.018 0.000 0.285 293 N C -1.298 174.393 175.510 0.303 0.000 1.075 293 N CA -0.208 52.969 53.050 0.211 0.000 0.967 293 N CB 1.647 40.254 38.487 0.200 0.000 1.137 293 N HN 0.422 nan 8.380 nan 0.000 0.472 294 Y N 1.448 121.790 120.300 0.070 0.000 2.441 294 Y HA 0.345 4.909 4.550 0.023 0.000 0.334 294 Y C -1.035 174.831 175.900 -0.057 0.000 1.061 294 Y CA -0.565 57.602 58.100 0.113 0.000 1.032 294 Y CB 0.837 39.400 38.460 0.171 0.000 1.266 294 Y HN 0.564 nan 8.280 nan 0.000 0.441 295 Y N 1.710 121.489 120.300 -0.870 0.000 2.640 295 Y HA 0.407 4.974 4.550 0.027 0.000 0.274 295 Y C 0.568 176.174 175.900 -0.491 0.000 1.164 295 Y CA 0.396 58.250 58.100 -0.409 0.000 1.189 295 Y CB 1.100 39.441 38.460 -0.197 0.000 1.333 295 Y HN 0.485 nan 8.280 nan 0.000 0.494 296 S N -0.664 114.574 115.700 -0.770 0.000 2.550 296 S HA 0.716 5.197 4.470 0.018 0.000 0.270 296 S C -0.636 173.742 174.600 -0.371 0.000 1.145 296 S CA -0.286 57.668 58.200 -0.409 0.000 0.852 296 S CB 1.264 64.169 63.200 -0.492 0.000 1.119 296 S HN 0.342 nan 8.310 nan 0.000 0.465 297 G N 1.715 110.352 108.800 -0.272 0.000 2.441 297 G HA2 0.701 4.671 3.960 0.018 0.000 0.334 297 G HA3 0.701 4.671 3.960 0.018 0.000 0.334 297 G C -1.550 172.938 174.900 -0.686 0.000 1.161 297 G CA -0.403 44.521 45.100 -0.293 0.000 0.935 297 G HN 0.720 nan 8.290 nan 0.000 0.488 298 H N 0.224 119.208 119.070 -0.143 0.000 2.856 298 H HA 0.272 4.837 4.556 0.015 0.000 0.355 298 H C -1.139 174.259 175.328 0.117 0.000 1.079 298 H CA -0.615 55.426 56.048 -0.010 0.000 1.240 298 H CB 2.421 32.228 29.762 0.075 0.000 1.701 298 H HN 0.339 nan 8.280 nan 0.000 0.527 299 L N 3.272 124.634 121.223 0.230 0.000 2.331 299 L HA 0.319 4.670 4.340 0.018 0.000 0.278 299 L C -0.621 176.438 176.870 0.316 0.000 1.106 299 L CA -0.153 54.804 54.840 0.195 0.000 0.824 299 L CB 0.783 42.916 42.059 0.122 0.000 1.142 299 L HN 0.367 nan 8.230 nan 0.000 0.443 300 V N 5.064 125.114 119.914 0.226 0.000 2.709 300 V HA 0.595 4.725 4.120 0.018 0.000 0.308 300 V C -0.696 175.445 176.094 0.077 0.000 1.062 300 V CA -0.848 61.553 62.300 0.168 0.000 0.901 300 V CB 2.143 34.049 31.823 0.138 0.000 1.003 300 V HN 0.843 nan 8.190 nan 0.000 0.425 301 K N 3.273 123.690 120.400 0.028 0.000 2.435 301 K HA 0.659 4.989 4.320 0.018 0.000 0.251 301 K C -0.783 175.829 176.600 0.020 0.000 0.954 301 K CA -0.754 55.560 56.287 0.045 0.000 0.820 301 K CB 2.299 34.830 32.500 0.053 0.000 1.292 301 K HN 0.390 nan 8.250 nan 0.000 0.436 302 F N 2.222 122.139 119.950 -0.056 0.000 2.602 302 F HA 0.112 4.651 4.527 0.020 0.000 0.367 302 F C -0.359 175.397 175.800 -0.073 0.000 1.126 302 F CA 1.021 58.974 58.000 -0.078 0.000 1.321 302 F CB 0.670 39.631 39.000 -0.065 0.000 1.094 302 F HN 0.788 nan 8.300 nan 0.000 0.594 303 D N 7.252 127.059 120.400 -0.988 0.000 2.613 303 D HA 0.302 4.953 4.640 0.018 0.000 0.230 303 D C -2.369 173.385 176.300 -0.910 0.000 1.365 303 D CA -1.921 51.686 54.000 -0.655 0.000 0.976 303 D CB 1.937 42.528 40.800 -0.349 0.000 1.415 303 D HN 0.119 nan 8.370 nan 0.000 0.589 304 P HA -0.016 nan 4.420 nan 0.000 0.218 304 P C -0.125 177.037 177.300 -0.231 0.000 1.149 304 P CA 0.846 63.743 63.100 -0.339 0.000 0.817 304 P CB 0.297 31.995 31.700 -0.003 0.000 0.785 309 K N -1.499 118.639 120.400 -0.436 0.000 3.291 309 K HA -0.128 4.203 4.320 0.018 0.000 0.290 309 K C -0.266 175.981 176.600 -0.588 0.000 1.235 309 K CA 1.053 57.006 56.287 -0.556 0.000 0.848 309 K CB -2.954 29.261 32.500 -0.475 0.000 1.295 309 K HN 1.541 nan 8.250 nan 0.000 0.497 310 V N -0.550 119.097 119.914 -0.445 0.000 2.888 310 V HA 0.767 4.897 4.120 0.018 0.000 0.309 310 V C -0.125 175.740 176.094 -0.382 0.000 1.114 310 V CA -0.778 61.299 62.300 -0.371 0.000 0.940 310 V CB 2.589 34.235 31.823 -0.296 0.000 1.021 310 V HN 0.267 nan 8.190 nan 0.000 0.426 311 S N 2.091 117.584 115.700 -0.346 0.000 2.595 311 S HA 0.789 5.270 4.470 0.018 0.000 0.281 311 S C -1.031 173.403 174.600 -0.276 0.000 1.117 311 S CA -0.481 57.525 58.200 -0.323 0.000 0.873 311 S CB 1.662 64.763 63.200 -0.165 0.000 1.108 311 S HN 0.456 nan 8.310 nan 0.000 0.477 312 F N 1.105 121.062 119.950 0.013 0.000 2.379 312 F HA 0.550 5.088 4.527 0.018 0.000 0.332 312 F C 0.094 175.931 175.800 0.062 0.000 1.096 312 F CA -0.720 57.316 58.000 0.060 0.000 1.105 312 F CB 0.996 40.052 39.000 0.094 0.000 1.189 312 F HN 0.116 nan 8.300 nan 0.000 0.515 313 V N 2.095 122.184 119.914 0.292 0.000 2.448 313 V HA 0.178 4.309 4.120 0.018 0.000 0.295 313 V C -0.103 176.089 176.094 0.164 0.000 1.025 313 V CA -1.066 61.340 62.300 0.176 0.000 0.859 313 V CB 1.419 33.317 31.823 0.124 0.000 0.988 313 V HN 0.692 nan 8.190 nan 0.000 0.431 314 E N 4.050 124.330 120.200 0.132 0.000 2.384 314 E HA 0.270 4.631 4.350 0.018 0.000 0.266 314 E C -0.357 176.295 176.600 0.086 0.000 1.012 314 E CA -0.030 56.435 56.400 0.108 0.000 0.901 314 E CB 0.818 30.574 29.700 0.094 0.000 0.967 314 E HN 0.484 nan 8.360 nan 0.000 0.435 315 R N 2.311 122.858 120.500 0.078 0.000 2.670 315 R HA 0.196 4.547 4.340 0.018 0.000 0.289 315 R C -1.152 175.186 176.300 0.062 0.000 0.965 315 R CA -0.890 55.249 56.100 0.064 0.000 0.899 315 R CB 1.183 31.517 30.300 0.058 0.000 1.173 315 R HN 0.393 nan 8.270 nan 0.000 0.456 316 D N 2.460 122.893 120.400 0.056 0.000 2.489 316 D HA 0.142 4.793 4.640 0.018 0.000 0.237 316 D C -0.727 175.608 176.300 0.058 0.000 1.212 316 D CA 0.378 54.411 54.000 0.055 0.000 1.058 316 D CB 0.186 41.014 40.800 0.047 0.000 1.098 316 D HN -0.122 nan 8.370 nan 0.000 0.509 317 L N 2.797 124.061 121.223 0.068 0.000 2.371 317 L HA 0.487 4.838 4.340 0.018 0.000 0.262 317 L C -2.220 174.708 176.870 0.096 0.000 1.006 317 L CA -2.681 52.205 54.840 0.078 0.000 0.818 317 L CB 1.742 43.847 42.059 0.078 0.000 1.354 317 L HN 0.070 nan 8.230 nan 0.000 0.415 318 P HA 0.128 nan 4.420 nan 0.000 0.264 318 P C -1.100 176.303 177.300 0.173 0.000 1.183 318 P CA 0.095 63.280 63.100 0.141 0.000 0.763 318 P CB 0.412 32.206 31.700 0.157 0.000 0.807 319 K N 0.749 121.250 120.400 0.168 0.000 2.340 319 K HA 0.496 4.826 4.320 0.018 0.000 0.244 319 K C 0.704 177.388 176.600 0.139 0.000 0.973 319 K CA -0.747 55.632 56.287 0.153 0.000 0.828 319 K CB 1.544 34.107 32.500 0.105 0.000 1.226 319 K HN 0.446 nan 8.250 nan 0.000 0.437 320 T N -2.161 112.391 114.554 -0.003 0.000 2.814 320 T HA 0.280 4.640 4.350 0.018 0.000 0.284 320 T C 1.300 175.819 174.700 -0.302 0.000 0.998 320 T CA -0.211 61.679 62.100 -0.351 0.000 0.935 320 T CB 1.032 69.495 68.868 -0.674 0.000 1.167 320 T HN 0.548 nan 8.240 nan 0.000 0.545 321 A N 0.193 122.748 122.820 -0.442 0.000 2.125 321 A HA 0.016 4.347 4.320 0.018 0.000 0.219 321 A C 2.225 179.586 177.584 -0.372 0.000 1.156 321 A CA 1.030 52.881 52.037 -0.309 0.000 0.671 321 A CB -0.922 17.906 19.000 -0.286 0.000 0.794 321 A HN 0.754 nan 8.150 nan 0.000 0.459 322 M N -1.545 117.696 119.600 -0.598 0.000 2.562 322 M HA 0.091 4.581 4.480 0.018 0.000 0.257 322 M C 1.554 177.582 176.300 -0.453 0.000 1.099 322 M CA 0.958 55.797 55.300 -0.770 0.000 1.099 322 M CB -1.230 30.250 32.600 -1.867 0.000 1.427 322 M HN 0.795 nan 8.290 nan 0.000 0.489 323 G N -0.158 108.504 108.800 -0.230 0.000 2.147 323 G HA2 -0.197 3.773 3.960 0.018 0.000 0.244 323 G HA3 -0.197 3.773 3.960 0.018 0.000 0.244 323 G C -0.632 174.372 174.900 0.174 0.000 1.005 323 G CA -0.271 44.826 45.100 -0.006 0.000 0.713 323 G HN 0.412 nan 8.290 nan 0.000 0.515 324 W N 1.563 122.846 121.300 -0.028 0.000 2.322 324 W HA 0.566 5.244 4.660 0.030 0.000 0.307 324 W C 0.637 177.149 176.519 -0.010 0.000 1.220 324 W CA -1.666 55.661 57.345 -0.030 0.000 1.210 324 W CB 0.256 29.706 29.460 -0.017 0.000 1.223 324 W HN 0.245 nan 8.180 nan 0.000 0.511 325 E N 2.863 123.154 120.200 0.153 0.000 2.366 325 E HA 0.072 4.433 4.350 0.018 0.000 0.266 325 E C -0.037 176.667 176.600 0.174 0.000 1.015 325 E CA 0.050 56.518 56.400 0.113 0.000 0.906 325 E CB 0.754 30.466 29.700 0.020 0.000 0.979 325 E HN 0.236 nan 8.360 nan 0.000 0.443 326 I N 3.954 124.672 120.570 0.247 0.000 2.347 326 I HA 0.041 4.221 4.170 0.018 0.000 0.294 326 I C -0.471 175.786 176.117 0.233 0.000 1.090 326 I CA -0.240 61.266 61.300 0.343 0.000 1.314 326 I CB 0.342 38.588 38.000 0.411 0.000 1.423 326 I HN 0.216 nan 8.210 nan 0.000 0.503 327 V N 8.901 128.976 119.914 0.269 0.000 2.383 327 V HA 0.181 4.312 4.120 0.018 0.000 0.264 327 V C -1.713 174.497 176.094 0.195 0.000 1.001 327 V CA -0.960 61.474 62.300 0.224 0.000 0.828 327 V CB 1.115 33.102 31.823 0.273 0.000 1.069 327 V HN 0.542 nan 8.190 nan 0.000 0.451 328 P HA -0.160 nan 4.420 nan 0.000 0.218 328 P C 1.577 178.763 177.300 -0.190 0.000 1.149 328 P CA 0.994 63.799 63.100 -0.491 0.000 0.817 328 P CB 0.291 31.646 31.700 -0.574 0.000 0.785 329 E N -0.135 120.016 120.200 -0.081 0.000 2.409 329 E HA -0.089 4.272 4.350 0.018 0.000 0.198 329 E C 2.004 178.466 176.600 -0.230 0.000 1.024 329 E CA 1.400 57.753 56.400 -0.079 0.000 0.861 329 E CB -1.434 28.249 29.700 -0.028 0.000 0.788 329 E HN 0.207 nan 8.360 nan 0.000 0.521 330 G N 2.011 110.625 108.800 -0.310 0.000 2.422 330 G HA2 -0.225 3.745 3.960 0.018 0.000 0.218 330 G HA3 -0.225 3.745 3.960 0.018 0.000 0.218 330 G C 1.611 176.048 174.900 -0.772 0.000 1.146 330 G CA 0.716 45.426 45.100 -0.650 0.000 0.769 330 G HN 0.332 nan 8.290 nan 0.000 0.547 331 I N -0.859 119.272 120.570 -0.732 0.000 2.315 331 I HA -0.076 4.104 4.170 0.018 0.000 0.248 331 I C 2.402 178.462 176.117 -0.094 0.000 1.117 331 I CA 0.955 61.992 61.300 -0.439 0.000 1.404 331 I CB -0.021 38.007 38.000 0.046 0.000 1.071 331 I HN 0.344 nan 8.210 nan 0.000 0.419 332 Y N 0.183 120.402 120.300 -0.135 0.000 2.145 332 Y HA -0.334 4.227 4.550 0.017 0.000 0.286 332 Y C 2.255 178.100 175.900 -0.091 0.000 1.145 332 Y CA 1.997 60.050 58.100 -0.079 0.000 1.148 332 Y CB -0.791 37.632 38.460 -0.062 0.000 0.981 332 Y HN 0.342 nan 8.280 nan 0.000 0.507 333 W N 0.695 121.819 121.300 -0.294 0.000 2.335 333 W HA -0.293 4.378 4.660 0.018 0.000 0.311 333 W C 2.196 178.555 176.519 -0.265 0.000 1.213 333 W CA 2.450 59.575 57.345 -0.366 0.000 1.274 333 W CB -0.593 28.510 29.460 -0.596 0.000 1.148 333 W HN 0.237 nan 8.180 nan 0.000 0.498 334 I N 0.354 120.946 120.570 0.038 0.000 2.394 334 I HA -0.233 3.948 4.170 0.018 0.000 0.251 334 I C 2.212 178.267 176.117 -0.102 0.000 1.136 334 I CA 1.579 62.926 61.300 0.077 0.000 1.425 334 I CB -0.506 37.686 38.000 0.320 0.000 1.079 334 I HN 0.031 nan 8.210 nan 0.000 0.425 335 L N -0.250 120.872 121.223 -0.169 0.000 2.056 335 L HA -0.157 4.194 4.340 0.018 0.000 0.207 335 L C 2.488 179.174 176.870 -0.306 0.000 1.078 335 L CA 0.907 55.636 54.840 -0.184 0.000 0.749 335 L CB -0.707 41.277 42.059 -0.125 0.000 0.901 335 L HN 0.050 nan 8.230 nan 0.000 0.433 336 K N 0.306 120.410 120.400 -0.494 0.000 2.026 336 K HA -0.185 4.145 4.320 0.018 0.000 0.208 336 K C 2.131 178.461 176.600 -0.449 0.000 1.048 336 K CA 1.292 57.263 56.287 -0.526 0.000 0.929 336 K CB -0.241 31.817 32.500 -0.737 0.000 0.713 336 K HN -0.004 nan 8.250 nan 0.000 0.439 337 K N 1.012 121.063 120.400 -0.582 0.000 2.057 337 K HA -0.059 4.272 4.320 0.018 0.000 0.207 337 K C 1.992 178.486 176.600 -0.178 0.000 1.049 337 K CA 0.734 56.713 56.287 -0.514 0.000 0.931 337 K CB -0.580 31.324 32.500 -0.993 0.000 0.714 337 K HN -0.061 nan 8.250 nan 0.000 0.440 338 V N 0.814 120.611 119.914 -0.195 0.000 2.343 338 V HA -0.239 3.892 4.120 0.018 0.000 0.247 338 V C 2.293 178.273 176.094 -0.190 0.000 1.051 338 V CA 2.034 64.147 62.300 -0.311 0.000 1.036 338 V CB -0.292 31.177 31.823 -0.590 0.000 0.654 338 V HN 0.414 nan 8.190 nan 0.000 0.451 339 K N -0.405 119.878 120.400 -0.194 0.000 2.025 339 K HA -0.232 4.099 4.320 0.018 0.000 0.207 339 K C 2.080 178.578 176.600 -0.170 0.000 1.049 339 K CA 2.100 58.288 56.287 -0.164 0.000 0.933 339 K CB -0.216 32.187 32.500 -0.162 0.000 0.714 339 K HN 0.592 nan 8.250 nan 0.000 0.438 340 E N 0.325 120.410 120.200 -0.191 0.000 2.058 340 E HA -0.211 4.150 4.350 0.018 0.000 0.194 340 E C 1.940 178.416 176.600 -0.207 0.000 0.997 340 E CA 1.847 58.138 56.400 -0.182 0.000 0.801 340 E CB 0.100 29.685 29.700 -0.192 0.000 0.746 340 E HN 0.403 nan 8.360 nan 0.000 0.450 341 E N -1.191 118.863 120.200 -0.242 0.000 2.086 341 E HA -0.083 4.278 4.350 0.018 0.000 0.190 341 E C 0.998 177.168 176.600 -0.717 0.000 0.975 341 E CA 0.821 56.940 56.400 -0.469 0.000 0.813 341 E CB 0.261 29.685 29.700 -0.459 0.000 0.768 341 E HN 0.326 nan 8.360 nan 0.000 0.457 342 Y N -1.071 119.134 120.300 -0.159 0.000 2.448 342 Y HA 0.215 4.776 4.550 0.018 0.000 0.257 342 Y C 0.235 175.844 175.900 -0.485 0.000 1.089 342 Y CA -0.474 57.403 58.100 -0.372 0.000 1.245 342 Y CB 0.487 38.697 38.460 -0.416 0.000 1.282 342 Y HN -0.132 nan 8.280 nan 0.000 0.529 343 N N 1.371 119.953 118.700 -0.196 0.000 2.705 343 N HA -0.127 4.624 4.740 0.018 0.000 0.255 343 N C -2.862 172.560 175.510 -0.147 0.000 1.008 343 N CA 0.206 53.160 53.050 -0.160 0.000 0.742 343 N CB -0.388 38.021 38.487 -0.131 0.000 0.906 343 N HN 0.176 nan 8.380 nan 0.000 0.541 344 P HA 0.154 nan 4.420 nan 0.000 0.272 344 P C -1.740 175.600 177.300 0.067 0.000 1.223 344 P CA -1.021 62.099 63.100 0.033 0.000 0.784 344 P CB 0.515 32.301 31.700 0.145 0.000 0.923 345 P HA -0.035 nan 4.420 nan 0.000 0.219 345 P C 0.062 177.420 177.300 0.096 0.000 1.150 345 P CA 1.447 64.607 63.100 0.100 0.000 0.814 345 P CB 0.560 32.337 31.700 0.128 0.000 0.787 346 E N -0.911 119.382 120.200 0.154 0.000 2.293 346 E HA 0.498 4.858 4.350 0.018 0.000 0.270 346 E C -1.232 175.466 176.600 0.164 0.000 0.879 346 E CA -0.959 55.512 56.400 0.119 0.000 0.756 346 E CB 3.038 32.844 29.700 0.176 0.000 1.208 346 E HN -0.286 nan 8.360 nan 0.000 0.428 347 V N 2.326 122.251 119.914 0.020 0.000 2.769 347 V HA 0.460 4.591 4.120 0.018 0.000 0.312 347 V C -1.337 174.708 176.094 -0.082 0.000 1.061 347 V CA -0.817 61.536 62.300 0.088 0.000 0.931 347 V CB 1.231 33.085 31.823 0.051 0.000 1.010 347 V HN 0.584 nan 8.190 nan 0.000 0.433 348 Y N 2.606 122.988 120.300 0.136 0.000 2.462 348 Y HA 0.555 5.115 4.550 0.018 0.000 0.346 348 Y C 0.002 175.987 175.900 0.142 0.000 0.976 348 Y CA -1.083 57.068 58.100 0.084 0.000 1.044 348 Y CB 1.851 40.310 38.460 -0.002 0.000 1.230 348 Y HN 0.344 nan 8.280 nan 0.000 0.455 349 I N 3.231 123.994 120.570 0.323 0.000 2.347 349 I HA 0.032 4.213 4.170 0.018 0.000 0.294 349 I C 1.146 177.407 176.117 0.240 0.000 1.090 349 I CA 0.179 61.644 61.300 0.275 0.000 1.314 349 I CB 0.290 38.490 38.000 0.333 0.000 1.423 349 I HN 0.807 nan 8.210 nan 0.000 0.503 350 T N 2.318 116.961 114.554 0.149 0.000 3.100 350 T HA 0.238 4.598 4.350 0.018 0.000 0.253 350 T C 0.513 175.232 174.700 0.033 0.000 1.118 350 T CA 0.107 62.193 62.100 -0.023 0.000 1.058 350 T CB 0.291 69.082 68.868 -0.128 0.000 0.953 350 T HN 0.580 nan 8.240 nan 0.000 0.515 351 E N 0.713 120.954 120.200 0.068 0.000 2.381 351 E HA 0.414 4.775 4.350 0.018 0.000 0.286 351 E C -1.534 174.990 176.600 -0.126 0.000 0.960 351 E CA -0.720 55.728 56.400 0.080 0.000 0.793 351 E CB 1.768 31.565 29.700 0.162 0.000 1.225 351 E HN 0.228 nan 8.360 nan 0.000 0.420 352 N N 1.768 120.357 118.700 -0.185 0.000 2.452 352 N HA 0.582 5.333 4.740 0.018 0.000 0.277 352 N C -1.250 174.246 175.510 -0.022 0.000 1.078 352 N CA -0.202 52.695 53.050 -0.255 0.000 0.947 352 N CB 2.116 40.625 38.487 0.038 0.000 1.655 352 N HN 0.656 nan 8.380 nan 0.000 0.490 353 G N 0.813 109.614 108.800 0.002 0.000 2.320 353 G HA2 0.682 4.652 3.960 0.018 0.000 0.296 353 G HA3 0.682 4.652 3.960 0.018 0.000 0.296 353 G C -2.144 172.786 174.900 0.051 0.000 1.306 353 G CA -0.045 45.186 45.100 0.219 0.000 0.836 353 G HN 0.724 nan 8.290 nan 0.000 0.517 354 A N -1.345 121.436 122.820 -0.065 0.000 2.549 354 A HA 0.984 5.315 4.320 0.018 0.000 0.297 354 A C -0.268 176.805 177.584 -0.852 0.000 1.061 354 A CA 0.240 51.935 52.037 -0.570 0.000 0.690 354 A CB 1.471 19.798 19.000 -1.122 0.000 1.287 354 A HN 2.427 nan 8.150 nan 0.000 0.402 355 A N 1.244 123.207 122.820 -1.428 0.000 2.260 355 A HA 0.786 5.117 4.320 0.018 0.000 0.308 355 A C -0.972 175.971 177.584 -1.068 0.000 1.254 355 A CA -0.090 51.123 52.037 -1.372 0.000 0.874 355 A CB -0.295 17.767 19.000 -1.564 0.000 1.153 355 A HN 0.711 nan 8.150 nan 0.000 0.527 356 F N 0.065 119.822 119.950 -0.322 0.000 2.631 356 F HA 0.350 4.892 4.527 0.024 0.000 0.328 356 F C 0.123 175.851 175.800 -0.120 0.000 1.067 356 F CA -0.851 57.040 58.000 -0.182 0.000 0.969 356 F CB 1.689 40.620 39.000 -0.116 0.000 1.332 356 F HN 0.478 nan 8.300 nan 0.000 0.490 357 D N 1.858 122.351 120.400 0.155 0.000 2.558 357 D HA 0.076 4.726 4.640 0.018 0.000 0.221 357 D C -0.737 175.622 176.300 0.098 0.000 1.143 357 D CA 0.108 54.158 54.000 0.084 0.000 1.010 357 D CB -0.078 40.759 40.800 0.061 0.000 1.068 357 D HN 0.362 nan 8.370 nan 0.000 0.511 358 D N 0.848 121.322 120.400 0.123 0.000 2.382 358 D HA 0.108 4.759 4.640 0.018 0.000 0.245 358 D C 0.084 176.451 176.300 0.112 0.000 1.120 358 D CA 0.074 54.151 54.000 0.128 0.000 0.890 358 D CB 2.585 43.511 40.800 0.209 0.000 1.201 358 D HN 0.010 nan 8.370 nan 0.000 0.433 359 V N 2.330 122.237 119.914 -0.013 0.000 2.760 359 V HA 0.168 4.299 4.120 0.018 0.000 0.309 359 V C -0.734 175.223 176.094 -0.228 0.000 1.077 359 V CA -0.722 61.527 62.300 -0.085 0.000 0.910 359 V CB 2.209 34.016 31.823 -0.026 0.000 1.008 359 V HN 0.271 nan 8.190 nan 0.000 0.424 360 V N 6.881 126.587 119.914 -0.347 0.000 2.405 360 V HA 0.291 4.421 4.120 0.018 0.000 0.264 360 V C 0.882 176.869 176.094 -0.178 0.000 1.048 360 V CA 0.212 62.301 62.300 -0.353 0.000 0.966 360 V CB 0.781 32.346 31.823 -0.429 0.000 1.015 360 V HN 1.002 nan 8.190 nan 0.000 0.477 361 S N 3.247 118.863 115.700 -0.140 0.000 2.587 361 S HA 0.014 4.495 4.470 0.018 0.000 0.260 361 S C 1.435 176.011 174.600 -0.041 0.000 1.353 361 S CA -0.238 57.935 58.200 -0.045 0.000 0.995 361 S CB 0.631 63.861 63.200 0.049 0.000 0.912 361 S HN 0.933 nan 8.310 nan 0.000 0.568 362 E N 0.907 121.101 120.200 -0.009 0.000 2.160 362 E HA -0.231 4.129 4.350 0.018 0.000 0.195 362 E C 1.022 177.618 176.600 -0.007 0.000 0.991 362 E CA 1.484 57.879 56.400 -0.010 0.000 0.810 362 E CB -0.120 29.579 29.700 -0.001 0.000 0.742 362 E HN 0.709 nan 8.360 nan 0.000 0.466 363 D N -1.021 119.387 120.400 0.014 0.000 2.378 363 D HA -0.032 4.619 4.640 0.018 0.000 0.227 363 D C 1.273 177.565 176.300 -0.014 0.000 1.012 363 D CA 0.929 54.941 54.000 0.021 0.000 0.905 363 D CB -0.141 40.707 40.800 0.081 0.000 0.895 363 D HN 0.326 nan 8.370 nan 0.000 0.532 364 G N -0.120 108.650 108.800 -0.049 0.000 2.159 364 G HA2 -0.311 3.659 3.960 0.018 0.000 0.256 364 G HA3 -0.311 3.659 3.960 0.018 0.000 0.256 364 G C 0.194 175.023 174.900 -0.118 0.000 0.977 364 G CA 0.073 45.128 45.100 -0.075 0.000 0.652 364 G HN 0.530 nan 8.290 nan 0.000 0.531 365 R N -1.089 119.303 120.500 -0.180 0.000 2.832 365 R HA 0.687 5.037 4.340 0.018 0.000 0.271 365 R C -0.596 175.431 176.300 -0.455 0.000 0.996 365 R CA -0.865 55.054 56.100 -0.303 0.000 0.977 365 R CB 2.309 32.396 30.300 -0.355 0.000 1.168 365 R HN 0.090 nan 8.270 nan 0.000 0.482 366 V N 2.820 122.492 119.914 -0.402 0.000 2.313 366 V HA 0.178 4.308 4.120 0.018 0.000 0.278 366 V C -0.298 175.632 176.094 -0.272 0.000 1.017 366 V CA -0.722 61.385 62.300 -0.323 0.000 0.823 366 V CB 0.902 32.595 31.823 -0.217 0.000 1.010 366 V HN 0.685 nan 8.190 nan 0.000 0.443 367 H N 4.126 123.176 119.070 -0.034 0.000 2.680 367 H HA 0.153 4.720 4.556 0.018 0.000 0.224 367 H C 0.141 175.439 175.328 -0.050 0.000 1.866 367 H CA -0.469 55.563 56.048 -0.026 0.000 1.302 367 H CB 0.040 29.784 29.762 -0.032 0.000 1.709 367 H HN 0.753 nan 8.280 nan 0.000 0.537 368 D N 0.766 121.180 120.400 0.024 0.000 2.688 368 D HA -0.052 4.599 4.640 0.018 0.000 0.228 368 D C 1.246 177.489 176.300 -0.095 0.000 1.116 368 D CA -0.357 53.619 54.000 -0.040 0.000 1.023 368 D CB 0.624 41.421 40.800 -0.005 0.000 1.100 368 D HN 0.194 nan 8.370 nan 0.000 0.487 369 Q N 2.016 121.752 119.800 -0.107 0.000 2.170 369 Q HA -0.227 4.124 4.340 0.018 0.000 0.203 369 Q C 1.350 177.211 176.000 -0.231 0.000 0.976 369 Q CA 1.801 57.519 55.803 -0.143 0.000 0.858 369 Q CB -0.194 28.479 28.738 -0.108 0.000 0.907 369 Q HN 0.490 nan 8.270 nan 0.000 0.433 370 N N -0.057 118.420 118.700 -0.371 0.000 2.149 370 N HA -0.243 4.508 4.740 0.018 0.000 0.188 370 N C 1.608 176.830 175.510 -0.479 0.000 1.019 370 N CA 1.841 54.509 53.050 -0.636 0.000 0.857 370 N CB -0.592 37.118 38.487 -1.295 0.000 0.997 370 N HN 0.312 nan 8.380 nan 0.000 0.426 371 R N 0.322 120.648 120.500 -0.290 0.000 2.075 371 R HA 0.187 4.538 4.340 0.018 0.000 0.226 371 R C 2.154 178.460 176.300 0.010 0.000 1.114 371 R CA 0.589 56.760 56.100 0.119 0.000 0.972 371 R CB -0.180 30.226 30.300 0.176 0.000 0.869 371 R HN 0.214 nan 8.270 nan 0.000 0.437 372 I N 1.360 121.811 120.570 -0.199 0.000 2.151 372 I HA -0.326 3.855 4.170 0.018 0.000 0.243 372 I C 1.615 177.425 176.117 -0.510 0.000 1.080 372 I CA 1.524 62.483 61.300 -0.569 0.000 1.339 372 I CB -0.396 37.230 38.000 -0.623 0.000 1.039 372 I HN 0.214 nan 8.210 nan 0.000 0.409 373 D N -0.031 120.224 120.400 -0.242 0.000 2.123 373 D HA -0.244 4.407 4.640 0.018 0.000 0.196 373 D C 1.917 178.248 176.300 0.050 0.000 0.992 373 D CA 1.416 55.352 54.000 -0.107 0.000 0.833 373 D CB -0.443 40.323 40.800 -0.057 0.000 0.954 373 D HN 0.375 nan 8.370 nan 0.000 0.455 374 Y N 1.296 121.637 120.300 0.069 0.000 2.145 374 Y HA -0.144 4.420 4.550 0.023 0.000 0.286 374 Y C 2.176 178.285 175.900 0.349 0.000 1.145 374 Y CA 1.335 59.607 58.100 0.286 0.000 1.148 374 Y CB -0.465 38.220 38.460 0.376 0.000 0.981 374 Y HN -0.086 nan 8.280 nan 0.000 0.507 375 L N 0.350 121.826 121.223 0.422 0.000 1.994 375 L HA -0.244 4.107 4.340 0.018 0.000 0.208 375 L C 2.660 179.743 176.870 0.354 0.000 1.071 375 L CA 1.977 57.067 54.840 0.417 0.000 0.745 375 L CB -0.764 41.507 42.059 0.353 0.000 0.892 375 L HN 0.139 nan 8.230 nan 0.000 0.431 376 K N 0.527 120.983 120.400 0.093 0.000 2.034 376 K HA -0.274 4.057 4.320 0.018 0.000 0.214 376 K C 2.133 178.861 176.600 0.214 0.000 1.051 376 K CA 1.800 58.250 56.287 0.272 0.000 0.931 376 K CB -0.188 32.372 32.500 0.099 0.000 0.715 376 K HN 0.289 nan 8.250 nan 0.000 0.446 377 A N 0.739 123.625 122.820 0.109 0.000 1.892 377 A HA -0.222 4.109 4.320 0.018 0.000 0.218 377 A C 1.809 179.385 177.584 -0.012 0.000 1.188 377 A CA 2.061 54.102 52.037 0.007 0.000 0.631 377 A CB -0.929 18.008 19.000 -0.105 0.000 0.822 377 A HN 0.533 nan 8.150 nan 0.000 0.447 378 H N -0.638 118.479 119.070 0.079 0.000 2.363 378 H HA 0.090 4.657 4.556 0.019 0.000 0.301 378 H C 1.933 177.388 175.328 0.213 0.000 1.074 378 H CA 1.510 57.650 56.048 0.152 0.000 1.354 378 H CB -0.221 29.659 29.762 0.196 0.000 1.397 378 H HN 0.444 nan 8.280 nan 0.000 0.516 379 I N 0.130 120.882 120.570 0.304 0.000 2.208 379 I HA -0.245 3.936 4.170 0.018 0.000 0.245 379 I C 2.683 179.030 176.117 0.385 0.000 1.097 379 I CA 1.378 62.812 61.300 0.222 0.000 1.363 379 I CB -0.565 37.554 38.000 0.197 0.000 1.051 379 I HN 0.397 nan 8.210 nan 0.000 0.413 380 G N -0.040 108.932 108.800 0.287 0.000 2.442 380 G HA2 -0.237 3.733 3.960 0.018 0.000 0.219 380 G HA3 -0.237 3.733 3.960 0.018 0.000 0.219 380 G C 1.605 176.670 174.900 0.275 0.000 1.141 380 G CA 0.480 45.723 45.100 0.240 0.000 0.763 380 G HN 0.312 nan 8.290 nan 0.000 0.554 381 Q N 0.157 120.084 119.800 0.212 0.000 2.187 381 Q HA 0.148 4.499 4.340 0.018 0.000 0.199 381 Q C 2.916 179.079 176.000 0.271 0.000 0.957 381 Q CA 1.088 57.004 55.803 0.188 0.000 0.857 381 Q CB -0.370 28.432 28.738 0.106 0.000 0.929 381 Q HN 0.464 nan 8.270 nan 0.000 0.453 382 A N -0.225 122.779 122.820 0.307 0.000 1.930 382 A HA -0.159 4.172 4.320 0.018 0.000 0.217 382 A C 1.838 179.539 177.584 0.194 0.000 1.175 382 A CA 0.951 53.169 52.037 0.302 0.000 0.627 382 A CB -0.925 18.325 19.000 0.416 0.000 0.815 382 A HN 0.506 nan 8.150 nan 0.000 0.443 383 W N 1.086 122.381 121.300 -0.008 0.000 2.335 383 W HA -0.238 4.432 4.660 0.017 0.000 0.311 383 W C 2.205 178.584 176.519 -0.235 0.000 1.213 383 W CA 2.372 59.456 57.345 -0.434 0.000 1.274 383 W CB -0.083 29.142 29.460 -0.391 0.000 1.148 383 W HN 0.299 nan 8.180 nan 0.000 0.498 384 K N 0.077 120.512 120.400 0.058 0.000 2.032 384 K HA -0.223 4.107 4.320 0.018 0.000 0.209 384 K C 2.186 178.751 176.600 -0.059 0.000 1.048 384 K CA 1.990 58.250 56.287 -0.046 0.000 0.927 384 K CB -0.623 31.932 32.500 0.091 0.000 0.712 384 K HN 0.146 nan 8.250 nan 0.000 0.441 385 A N 1.201 124.075 122.820 0.089 0.000 1.908 385 A HA -0.157 4.174 4.320 0.018 0.000 0.218 385 A C 2.092 179.575 177.584 -0.168 0.000 1.181 385 A CA 1.615 53.633 52.037 -0.032 0.000 0.627 385 A CB -0.597 18.366 19.000 -0.063 0.000 0.818 385 A HN 0.387 nan 8.150 nan 0.000 0.445 386 I N -0.415 119.996 120.570 -0.265 0.000 2.286 386 I HA -0.254 3.926 4.170 0.018 0.000 0.248 386 I C 2.458 178.324 176.117 -0.419 0.000 1.115 386 I CA 1.033 62.128 61.300 -0.341 0.000 1.392 386 I CB -0.264 37.461 38.000 -0.458 0.000 1.065 386 I HN 0.319 nan 8.210 nan 0.000 0.418 387 Q N 0.818 120.263 119.800 -0.591 0.000 2.167 387 Q HA -0.152 4.199 4.340 0.018 0.000 0.202 387 Q C 1.241 177.064 176.000 -0.294 0.000 0.970 387 Q CA 1.247 56.721 55.803 -0.549 0.000 0.855 387 Q CB -0.358 27.910 28.738 -0.784 0.000 0.911 387 Q HN 0.607 nan 8.270 nan 0.000 0.438 388 E N -0.532 119.540 120.200 -0.214 0.000 2.394 388 E HA 0.288 4.648 4.350 0.018 0.000 0.191 388 E C 0.420 176.943 176.600 -0.130 0.000 1.044 388 E CA 0.258 56.581 56.400 -0.127 0.000 0.939 388 E CB 0.295 29.964 29.700 -0.051 0.000 1.089 388 E HN 0.423 nan 8.360 nan 0.000 0.456 389 G N 0.727 109.437 108.800 -0.149 0.000 2.176 389 G HA2 -0.267 3.704 3.960 0.018 0.000 0.232 389 G HA3 -0.267 3.704 3.960 0.018 0.000 0.232 389 G C 0.417 175.247 174.900 -0.117 0.000 0.986 389 G CA -0.130 44.897 45.100 -0.123 0.000 0.643 389 G HN 0.195 nan 8.290 nan 0.000 0.522 390 V N 2.846 122.681 119.914 -0.133 0.000 2.521 390 V HA 0.326 4.456 4.120 0.018 0.000 0.286 390 V C -0.830 175.212 176.094 -0.085 0.000 1.034 390 V CA -0.330 61.900 62.300 -0.116 0.000 1.045 390 V CB 1.182 32.926 31.823 -0.132 0.000 0.974 390 V HN 0.246 nan 8.190 nan 0.000 0.480 391 P HA 0.108 nan 4.420 nan 0.000 0.225 391 P C -0.357 176.905 177.300 -0.064 0.000 1.768 391 P CA -0.364 62.706 63.100 -0.052 0.000 0.943 391 P CB 0.103 31.782 31.700 -0.035 0.000 1.936 392 L N 1.851 123.054 121.223 -0.032 0.000 2.418 392 L HA 0.083 4.434 4.340 0.018 0.000 0.274 392 L C 1.183 178.026 176.870 -0.045 0.000 1.135 392 L CA 0.729 55.560 54.840 -0.014 0.000 0.870 392 L CB 0.447 42.596 42.059 0.150 0.000 1.154 392 L HN -0.113 nan 8.230 nan 0.000 0.462 393 K N 3.930 124.049 120.400 -0.468 0.000 2.354 393 K HA 0.484 4.815 4.320 0.018 0.000 0.194 393 K C 0.498 176.505 176.600 -0.988 0.000 1.038 393 K CA 0.493 56.416 56.287 -0.606 0.000 1.052 393 K CB 0.716 32.790 32.500 -0.711 0.000 0.861 393 K HN 0.706 nan 8.250 nan 0.000 0.535 394 G N 0.211 108.384 108.800 -1.046 0.000 2.576 394 G HA2 0.438 4.409 3.960 0.018 0.000 0.290 394 G HA3 0.438 4.409 3.960 0.018 0.000 0.290 394 G C -2.278 172.382 174.900 -0.401 0.000 1.442 394 G CA -0.628 43.839 45.100 -1.056 0.000 0.792 394 G HN 0.009 nan 8.290 nan 0.000 0.491 395 Y N 0.031 120.010 120.300 -0.535 0.000 2.401 395 Y HA 0.730 5.291 4.550 0.019 0.000 0.330 395 Y C -2.037 173.835 175.900 -0.048 0.000 1.071 395 Y CA -1.537 56.557 58.100 -0.010 0.000 1.049 395 Y CB 1.662 40.240 38.460 0.197 0.000 1.239 395 Y HN 0.439 nan 8.280 nan 0.000 0.437 396 F N 5.635 125.373 119.950 -0.354 0.000 2.449 396 F HA 0.541 5.079 4.527 0.017 0.000 0.342 396 F C -0.496 175.110 175.800 -0.322 0.000 1.127 396 F CA -1.149 56.731 58.000 -0.199 0.000 0.975 396 F CB 1.700 40.624 39.000 -0.127 0.000 1.146 396 F HN 0.222 nan 8.300 nan 0.000 0.444 397 V N 3.838 123.727 119.914 -0.042 0.000 2.508 397 V HA -0.042 4.089 4.120 0.018 0.000 0.281 397 V C -0.301 175.858 176.094 0.108 0.000 1.041 397 V CA -0.591 61.673 62.300 -0.059 0.000 1.016 397 V CB 0.720 32.400 31.823 -0.238 0.000 0.984 397 V HN 0.735 nan 8.190 nan 0.000 0.478 398 W N 6.022 127.336 121.300 0.022 0.000 2.342 398 W HA 0.568 5.232 4.660 0.007 0.000 0.310 398 W C -0.092 176.522 176.519 0.157 0.000 1.128 398 W CA -0.036 57.361 57.345 0.087 0.000 1.322 398 W CB 1.461 30.996 29.460 0.124 0.000 1.251 398 W HN 0.616 nan 8.180 nan 0.000 0.439 399 S N 4.401 119.930 115.700 -0.286 0.000 2.618 399 S HA 0.271 4.752 4.470 0.018 0.000 0.277 399 S C 0.372 174.782 174.600 -0.316 0.000 1.138 399 S CA -0.716 57.048 58.200 -0.726 0.000 0.844 399 S CB 1.484 63.855 63.200 -1.382 0.000 1.127 399 S HN 0.517 nan 8.310 nan 0.000 0.474 400 L N 2.958 124.027 121.223 -0.257 0.000 2.013 400 L HA 0.248 4.599 4.340 0.018 0.000 0.212 400 L C -0.051 176.732 176.870 -0.146 0.000 1.073 400 L CA 2.048 56.806 54.840 -0.136 0.000 0.753 400 L CB -0.437 41.561 42.059 -0.102 0.000 0.890 400 L HN 0.649 nan 8.230 nan 0.000 0.432 401 L N -0.136 120.970 121.223 -0.194 0.000 2.362 401 L HA 0.358 4.709 4.340 0.018 0.000 0.271 401 L C -0.547 176.250 176.870 -0.122 0.000 1.002 401 L CA -1.232 53.524 54.840 -0.140 0.000 0.818 401 L CB 1.362 43.353 42.059 -0.114 0.000 1.298 401 L HN -0.105 nan 8.230 nan 0.000 0.420 402 D N 2.227 122.574 120.400 -0.089 0.000 2.472 402 D HA 0.156 4.806 4.640 0.018 0.000 0.237 402 D C -0.453 175.911 176.300 0.107 0.000 1.141 402 D CA 0.695 54.687 54.000 -0.013 0.000 0.875 402 D CB 0.528 41.240 40.800 -0.146 0.000 1.192 402 D HN 0.647 nan 8.370 nan 0.000 0.450 403 N N -0.487 118.332 118.700 0.199 0.000 3.277 403 N HA 0.242 4.993 4.740 0.018 0.000 0.278 403 N C -1.376 174.210 175.510 0.126 0.000 1.544 403 N CA -0.933 52.246 53.050 0.215 0.000 0.869 403 N CB 0.176 38.676 38.487 0.021 0.000 1.584 403 N HN 0.214 nan 8.380 nan 0.000 0.564 404 F N 0.822 120.624 119.950 -0.246 0.000 2.487 404 F HA 0.258 4.831 4.527 0.077 0.000 0.364 404 F C 0.694 176.085 175.800 -0.681 0.000 1.126 404 F CA -0.229 57.320 58.000 -0.752 0.000 1.135 404 F CB 0.479 39.018 39.000 -0.769 0.000 1.127 404 F HN 0.639 nan 8.300 nan 0.000 0.559 405 E N 7.479 127.150 120.200 -0.881 0.000 2.325 405 E HA 0.176 4.536 4.350 0.018 0.000 0.295 405 E C -0.262 175.929 176.600 -0.682 0.000 1.461 405 E CA -0.107 55.917 56.400 -0.627 0.000 1.698 405 E CB -0.531 29.076 29.700 -0.155 0.000 1.496 405 E HN 0.745 nan 8.360 nan 0.000 0.474 406 W N 0.672 121.406 121.300 -0.943 0.000 2.152 406 W HA -0.467 4.189 4.660 -0.007 0.000 0.285 406 W C 1.706 177.989 176.519 -0.393 0.000 1.275 406 W CA 0.783 57.708 57.345 -0.700 0.000 1.220 406 W CB -1.642 27.573 29.460 -0.410 0.000 0.889 406 W HN 0.310 nan 8.180 nan 0.000 0.529 407 A N 0.166 123.228 122.820 0.403 0.000 2.168 407 A HA -0.066 4.265 4.320 0.018 0.000 0.215 407 A C 1.528 179.191 177.584 0.132 0.000 1.152 407 A CA 1.691 53.965 52.037 0.396 0.000 0.716 407 A CB -0.533 18.802 19.000 0.559 0.000 0.794 407 A HN 0.455 nan 8.150 nan 0.000 0.465 408 E N -0.345 119.859 120.200 0.006 0.000 2.481 408 E HA 0.188 4.548 4.350 0.018 0.000 0.195 408 E C 1.491 177.965 176.600 -0.210 0.000 1.047 408 E CA 0.574 56.933 56.400 -0.069 0.000 0.867 408 E CB -0.457 29.213 29.700 -0.050 0.000 0.858 408 E HN 0.623 nan 8.360 nan 0.000 0.513 409 G N 1.420 109.926 108.800 -0.489 0.000 2.574 409 G HA2 -0.359 3.611 3.960 0.018 0.000 0.282 409 G HA3 -0.359 3.611 3.960 0.018 0.000 0.282 409 G C 0.398 174.912 174.900 -0.643 0.000 1.257 409 G CA 0.475 45.167 45.100 -0.680 0.000 0.956 409 G HN 0.316 nan 8.290 nan 0.000 0.560 410 Y N 1.778 121.995 120.300 -0.138 0.000 2.578 410 Y HA 0.212 4.788 4.550 0.043 0.000 0.297 410 Y C 2.967 178.849 175.900 -0.030 0.000 1.176 410 Y CA 1.306 59.330 58.100 -0.127 0.000 1.315 410 Y CB -0.047 38.226 38.460 -0.312 0.000 1.031 410 Y HN 0.594 nan 8.280 nan 0.000 0.524 411 S N -1.056 114.660 115.700 0.026 0.000 2.522 411 S HA 0.011 4.492 4.470 0.018 0.000 0.227 411 S C 0.495 175.091 174.600 -0.006 0.000 0.986 411 S CA 0.190 58.407 58.200 0.029 0.000 0.929 411 S CB -0.033 63.169 63.200 0.002 0.000 0.769 411 S HN -0.017 nan 8.310 nan 0.000 0.529 412 K N 1.937 122.325 120.400 -0.021 0.000 2.358 412 K HA 0.421 4.752 4.320 0.018 0.000 0.260 412 K C -0.906 175.701 176.600 0.012 0.000 0.956 412 K CA -0.206 56.043 56.287 -0.063 0.000 0.834 412 K CB 1.698 34.149 32.500 -0.082 0.000 1.102 412 K HN 0.252 nan 8.250 nan 0.000 0.431 413 R N 2.584 123.039 120.500 -0.075 0.000 2.246 413 R HA 0.327 4.677 4.340 0.018 0.000 0.332 413 R C 0.129 176.373 176.300 -0.093 0.000 0.974 413 R CA -0.253 55.840 56.100 -0.011 0.000 0.837 413 R CB 0.453 30.747 30.300 -0.010 0.000 1.145 413 R HN 0.505 nan 8.270 nan 0.000 0.467 414 F N 0.343 120.297 119.950 0.007 0.000 2.678 414 F HA 0.225 4.751 4.527 -0.001 0.000 0.305 414 F C 1.651 177.437 175.800 -0.024 0.000 1.090 414 F CA -0.298 57.726 58.000 0.041 0.000 1.272 414 F CB 0.825 39.962 39.000 0.227 0.000 1.060 414 F HN 0.598 nan 8.300 nan 0.000 0.576 415 G N 0.883 109.735 108.800 0.087 0.000 2.606 415 G HA2 0.294 4.265 3.960 0.018 0.000 0.252 415 G HA3 0.294 4.265 3.960 0.018 0.000 0.252 415 G C 0.983 175.895 174.900 0.020 0.000 1.206 415 G CA -0.354 44.742 45.100 -0.006 0.000 0.861 415 G HN 0.399 nan 8.290 nan 0.000 0.561 416 I N -1.999 118.566 120.570 -0.008 0.000 3.860 416 I HA 0.329 4.510 4.170 0.018 0.000 0.319 416 I C -0.397 175.701 176.117 -0.033 0.000 1.279 416 I CA -0.109 61.196 61.300 0.007 0.000 1.220 416 I CB 0.296 38.310 38.000 0.023 0.000 1.027 416 I HN 0.003 nan 8.210 nan 0.000 0.428 417 V N 1.477 121.365 119.914 -0.043 0.000 2.444 417 V HA 0.289 4.419 4.120 0.018 0.000 0.294 417 V C -0.787 175.295 176.094 -0.019 0.000 1.022 417 V CA -0.694 61.576 62.300 -0.050 0.000 0.850 417 V CB 1.345 33.122 31.823 -0.077 0.000 0.992 417 V HN 0.204 nan 8.190 nan 0.000 0.426 418 Y N 4.806 125.037 120.300 -0.115 0.000 2.425 418 Y HA 0.459 5.022 4.550 0.023 0.000 0.331 418 Y C -0.063 175.731 175.900 -0.176 0.000 1.157 418 Y CA 0.210 58.233 58.100 -0.129 0.000 1.372 418 Y CB 1.142 39.532 38.460 -0.116 0.000 1.253 418 Y HN 0.415 nan 8.280 nan 0.000 0.536 419 V N 6.505 126.010 119.914 -0.682 0.000 2.409 419 V HA 0.146 4.277 4.120 0.018 0.000 0.291 419 V C -0.642 174.893 176.094 -0.932 0.000 1.020 419 V CA -1.053 60.863 62.300 -0.639 0.000 0.848 419 V CB 1.496 32.944 31.823 -0.625 0.000 0.990 419 V HN 0.708 nan 8.190 nan 0.000 0.430 420 D N 3.527 123.690 120.400 -0.394 0.000 2.365 420 D HA 0.174 4.825 4.640 0.018 0.000 0.237 420 D C 0.379 176.520 176.300 -0.265 0.000 1.190 420 D CA -0.100 53.764 54.000 -0.226 0.000 0.867 420 D CB 0.983 41.812 40.800 0.049 0.000 1.050 420 D HN 0.484 nan 8.370 nan 0.000 0.491 421 Y N 1.667 121.894 120.300 -0.122 0.000 2.373 421 Y HA -0.164 4.404 4.550 0.029 0.000 0.293 421 Y C 2.665 178.499 175.900 -0.110 0.000 1.129 421 Y CA 1.011 59.016 58.100 -0.159 0.000 1.226 421 Y CB -0.420 37.884 38.460 -0.260 0.000 1.000 421 Y HN 0.455 nan 8.280 nan 0.000 0.549 422 S N -1.157 114.577 115.700 0.057 0.000 2.402 422 S HA -0.148 4.333 4.470 0.018 0.000 0.229 422 S C 1.730 176.337 174.600 0.011 0.000 1.021 422 S CA 1.584 59.801 58.200 0.029 0.000 0.974 422 S CB -0.820 62.396 63.200 0.028 0.000 0.800 422 S HN 0.531 nan 8.310 nan 0.000 0.484 423 T N -3.978 110.576 114.554 0.001 0.000 2.975 423 T HA 0.295 4.656 4.350 0.018 0.000 0.261 423 T C 0.424 175.114 174.700 -0.017 0.000 0.984 423 T CA 0.125 62.221 62.100 -0.007 0.000 0.911 423 T CB 0.125 68.988 68.868 -0.008 0.000 1.127 423 T HN 0.152 nan 8.240 nan 0.000 0.514 424 Q N 0.164 119.947 119.800 -0.029 0.000 2.460 424 Q HA -0.151 4.200 4.340 0.018 0.000 0.248 424 Q C -0.029 175.938 176.000 -0.056 0.000 0.847 424 Q CA 0.833 56.611 55.803 -0.042 0.000 1.214 424 Q CB -1.776 26.956 28.738 -0.011 0.000 1.523 424 Q HN 0.742 nan 8.270 nan 0.000 0.602 425 K N 1.164 121.534 120.400 -0.050 0.000 2.401 425 K HA 0.227 4.558 4.320 0.018 0.000 0.278 425 K C -0.157 176.419 176.600 -0.040 0.000 1.018 425 K CA -0.038 56.229 56.287 -0.035 0.000 0.981 425 K CB 0.509 33.001 32.500 -0.012 0.000 0.933 425 K HN -0.092 nan 8.250 nan 0.000 0.477 426 R N 3.703 124.182 120.500 -0.034 0.000 2.294 426 R HA 0.409 4.760 4.340 0.018 0.000 0.319 426 R C -0.711 175.586 176.300 -0.005 0.000 0.984 426 R CA -0.241 55.840 56.100 -0.031 0.000 0.861 426 R CB 0.825 31.095 30.300 -0.049 0.000 1.104 426 R HN 0.509 nan 8.270 nan 0.000 0.451 427 I N 3.218 123.806 120.570 0.030 0.000 2.411 427 I HA 0.240 4.421 4.170 0.018 0.000 0.284 427 I C -0.408 175.688 176.117 -0.034 0.000 1.012 427 I CA -1.159 60.144 61.300 0.005 0.000 1.119 427 I CB 1.929 39.921 38.000 -0.014 0.000 1.261 427 I HN 0.207 nan 8.210 nan 0.000 0.448 428 V N 7.024 126.870 119.914 -0.113 0.000 2.540 428 V HA 0.003 4.133 4.120 0.018 0.000 0.297 428 V C 0.673 176.596 176.094 -0.286 0.000 1.024 428 V CA -0.092 62.029 62.300 -0.298 0.000 1.105 428 V CB -0.319 31.110 31.823 -0.657 0.000 0.938 428 V HN 0.660 nan 8.190 nan 0.000 0.482 429 K N 3.386 123.668 120.400 -0.197 0.000 2.126 429 K HA 0.231 4.562 4.320 0.018 0.000 0.257 429 K C 0.562 177.134 176.600 -0.046 0.000 1.007 429 K CA -0.761 55.474 56.287 -0.086 0.000 0.928 429 K CB 0.641 33.134 32.500 -0.012 0.000 1.013 429 K HN 0.487 nan 8.250 nan 0.000 0.473 430 D N 0.801 121.256 120.400 0.091 0.000 2.172 430 D HA -0.199 4.451 4.640 0.018 0.000 0.196 430 D C 1.895 178.340 176.300 0.243 0.000 0.999 430 D CA 1.954 56.101 54.000 0.245 0.000 0.856 430 D CB -0.278 40.645 40.800 0.206 0.000 0.934 430 D HN 0.595 nan 8.370 nan 0.000 0.453 431 S N -0.292 115.498 115.700 0.150 0.000 2.382 431 S HA -0.098 4.383 4.470 0.018 0.000 0.228 431 S C 2.272 177.057 174.600 0.309 0.000 1.027 431 S CA 1.307 59.631 58.200 0.208 0.000 0.991 431 S CB -0.976 62.292 63.200 0.114 0.000 0.823 431 S HN 0.290 nan 8.310 nan 0.000 0.469 432 G N 0.118 108.994 108.800 0.126 0.000 2.422 432 G HA2 -0.100 3.871 3.960 0.018 0.000 0.218 432 G HA3 -0.100 3.871 3.960 0.018 0.000 0.218 432 G C 1.183 176.136 174.900 0.088 0.000 1.146 432 G CA 0.807 45.946 45.100 0.066 0.000 0.769 432 G HN 0.570 nan 8.290 nan 0.000 0.547 433 Y N -1.071 119.333 120.300 0.173 0.000 2.220 433 Y HA 0.028 4.590 4.550 0.020 0.000 0.291 433 Y C 2.448 178.430 175.900 0.136 0.000 1.129 433 Y CA 0.337 58.507 58.100 0.117 0.000 1.161 433 Y CB -0.771 37.743 38.460 0.091 0.000 0.997 433 Y HN 0.380 nan 8.280 nan 0.000 0.522 434 W N -0.293 121.126 121.300 0.199 0.000 2.318 434 W HA -0.362 4.309 4.660 0.018 0.000 0.313 434 W C 2.368 178.943 176.519 0.094 0.000 1.221 434 W CA 2.280 59.698 57.345 0.121 0.000 1.266 434 W CB -0.992 28.540 29.460 0.119 0.000 1.150 434 W HN 0.184 nan 8.180 nan 0.000 0.496 435 Y N 1.020 121.399 120.300 0.133 0.000 2.181 435 Y HA -0.222 4.340 4.550 0.021 0.000 0.288 435 Y C 2.838 178.539 175.900 -0.331 0.000 1.146 435 Y CA 2.208 60.205 58.100 -0.173 0.000 1.164 435 Y CB -1.263 37.283 38.460 0.145 0.000 0.982 435 Y HN 0.024 nan 8.280 nan 0.000 0.515 436 S N -0.022 115.568 115.700 -0.183 0.000 2.383 436 S HA -0.260 4.221 4.470 0.018 0.000 0.229 436 S C 2.127 176.517 174.600 -0.349 0.000 1.030 436 S CA 1.708 59.754 58.200 -0.258 0.000 1.002 436 S CB -0.757 62.417 63.200 -0.045 0.000 0.829 436 S HN 0.743 nan 8.310 nan 0.000 0.467 437 N N 0.178 118.676 118.700 -0.337 0.000 2.106 437 N HA -0.104 4.646 4.740 0.018 0.000 0.188 437 N C 1.766 176.951 175.510 -0.542 0.000 1.029 437 N CA 1.668 54.500 53.050 -0.363 0.000 0.848 437 N CB -0.171 38.135 38.487 -0.302 0.000 1.007 437 N HN 0.323 nan 8.380 nan 0.000 0.423 438 V N 1.309 120.732 119.914 -0.817 0.000 2.282 438 V HA -0.235 3.896 4.120 0.018 0.000 0.249 438 V C 2.524 177.962 176.094 -1.094 0.000 1.057 438 V CA 1.468 63.169 62.300 -0.998 0.000 1.032 438 V CB -0.568 30.480 31.823 -1.291 0.000 0.645 438 V HN 0.169 nan 8.190 nan 0.000 0.447 439 V N -0.308 118.907 119.914 -1.166 0.000 2.295 439 V HA -0.272 3.859 4.120 0.018 0.000 0.246 439 V C 2.631 178.422 176.094 -0.506 0.000 1.049 439 V CA 2.313 63.980 62.300 -1.056 0.000 1.024 439 V CB -0.862 30.505 31.823 -0.760 0.000 0.648 439 V HN 0.560 nan 8.190 nan 0.000 0.447 440 K N 0.564 120.735 120.400 -0.382 0.000 2.044 440 K HA -0.210 4.121 4.320 0.018 0.000 0.210 440 K C 1.802 178.294 176.600 -0.180 0.000 1.049 440 K CA 2.095 58.252 56.287 -0.217 0.000 0.927 440 K CB -0.825 31.565 32.500 -0.183 0.000 0.713 440 K HN 0.695 nan 8.250 nan 0.000 0.443 441 N N 0.830 119.384 118.700 -0.243 0.000 2.515 441 N HA -0.009 4.741 4.740 0.018 0.000 0.185 441 N C 0.465 175.908 175.510 -0.113 0.000 1.109 441 N CA 0.850 53.797 53.050 -0.172 0.000 0.903 441 N CB -0.573 37.791 38.487 -0.204 0.000 0.969 441 N HN 0.540 nan 8.380 nan 0.000 0.450 442 N N -0.086 118.530 118.700 -0.140 0.000 2.740 442 N HA -0.173 4.578 4.740 0.018 0.000 0.248 442 N C -0.016 175.602 175.510 0.179 0.000 1.062 442 N CA 1.128 54.250 53.050 0.119 0.000 0.704 442 N CB -1.095 37.545 38.487 0.254 0.000 0.968 442 N HN 0.538 nan 8.380 nan 0.000 0.547 443 G N -2.218 106.503 108.800 -0.133 0.000 2.350 443 G HA2 0.263 4.233 3.960 0.018 0.000 0.282 443 G HA3 0.263 4.233 3.960 0.018 0.000 0.282 443 G C -1.043 173.744 174.900 -0.188 0.000 1.314 443 G CA -0.464 44.643 45.100 0.012 0.000 0.915 443 G HN 0.273 nan 8.290 nan 0.000 0.499 444 L N 0.588 121.755 121.223 -0.092 0.000 2.431 444 L HA 0.765 5.116 4.340 0.018 0.000 0.260 444 L C 0.763 177.549 176.870 -0.140 0.000 1.098 444 L CA -0.708 54.054 54.840 -0.130 0.000 0.800 444 L CB 1.399 43.434 42.059 -0.040 0.000 1.210 444 L HN 0.955 nan 8.230 nan 0.000 0.465 445 E N 0.000 120.139 120.200 -0.102 0.000 2.725 445 E HA 0.000 4.361 4.350 0.018 0.000 0.291 445 E CA 0.000 56.346 56.400 -0.091 0.000 0.976 445 E CB 0.000 29.648 29.700 -0.086 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440