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 3l8k_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLKYDVVVIG AGGAGYHGAF RLAKAKYNVL MADPKGELGG NCLYSGCVPS DATA SEQUENCE KTVREVIQTA WRLTNIANVK IPLDFSTVQD RKDYVQELRF KQHKRNMSQY DATA SEQUENCE ETLTFYKGYV KIKDPTHVIV KTDEGKEIEA ETRYMIIASG AETAKLRLPG DATA SEQUENCE VEYCLTSDDI FGYKTSFRKL PQDMVIIGAG YIGLEIASIF RLMGVQTHII DATA SEQUENCE EMLDRALITL EDQDIVNTLL SILKLNIKFN SPVTEVKKIK DDEYEVIYST DATA SEQUENCE KDGSKKSIFT NSVVLAAGRR PVIPEGAREI GLSISKTGIV VDETMKTNIP DATA SEQUENCE NVFATGDANG LAPYYHAAVR MSIAAANNIM ANGMPVDYVD VKSIPVTIYT DATA SEQUENCE IPSLSYVGIL PSKARKMGIE IVEAEYNMEE DVSAQIYGQK EGVLKLIFER DATA SEQUENCE GSMRLIGAWM IGVHSQYLIN ELGLAVAYGL NAKQLASFAE QHPSTNEIIS DATA SEQUENCE YTARKVIE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.622 174.600 0.037 0.000 1.055 0 S CA 0.000 58.238 58.200 0.064 0.000 1.107 0 S CB 0.000 63.229 63.200 0.049 0.000 0.593 1 L N 1.885 123.138 121.223 0.050 0.000 2.399 1 L HA 0.680 5.020 4.340 0.001 0.000 0.265 1 L C -0.352 176.488 176.870 -0.049 0.000 1.089 1 L CA -0.755 54.079 54.840 -0.011 0.000 0.802 1 L CB 1.596 43.685 42.059 0.050 0.000 1.180 1 L HN 0.159 nan 8.230 nan 0.000 0.454 2 K N 1.066 121.314 120.400 -0.254 0.000 2.345 2 K HA 0.621 4.941 4.320 0.001 0.000 0.255 2 K C -1.673 174.640 176.600 -0.478 0.000 0.934 2 K CA -0.331 55.829 56.287 -0.212 0.000 0.801 2 K CB 1.696 34.117 32.500 -0.132 0.000 1.137 2 K HN 0.217 nan 8.250 nan 0.000 0.424 3 Y N 0.017 120.334 120.300 0.029 0.000 2.581 3 Y HA 0.229 4.779 4.550 0.000 0.000 0.345 3 Y C 0.667 176.610 175.900 0.071 0.000 1.036 3 Y CA -0.801 57.334 58.100 0.057 0.000 1.042 3 Y CB 1.877 40.382 38.460 0.076 0.000 1.289 3 Y HN 0.595 nan 8.280 nan 0.000 0.471 4 D N 0.213 120.790 120.400 0.296 0.000 2.137 4 D HA 0.049 4.690 4.640 0.001 0.000 0.202 4 D C -0.362 176.137 176.300 0.332 0.000 0.970 4 D CA 1.535 55.712 54.000 0.295 0.000 0.837 4 D CB 0.608 41.620 40.800 0.354 0.000 0.981 4 D HN 0.108 nan 8.370 nan 0.000 0.475 5 V N 1.015 121.104 119.914 0.292 0.000 2.888 5 V HA 0.276 4.396 4.120 0.001 0.000 0.309 5 V C -0.309 175.853 176.094 0.114 0.000 1.114 5 V CA -0.870 61.554 62.300 0.208 0.000 0.940 5 V CB 2.914 34.818 31.823 0.136 0.000 1.021 5 V HN -0.262 nan 8.190 nan 0.000 0.426 6 V N 3.968 123.928 119.914 0.075 0.000 2.459 6 V HA 0.549 4.669 4.120 0.001 0.000 0.295 6 V C -0.377 175.738 176.094 0.035 0.000 1.029 6 V CA -0.603 61.700 62.300 0.007 0.000 0.874 6 V CB 1.979 33.799 31.823 -0.005 0.000 0.985 6 V HN 0.618 nan 8.190 nan 0.000 0.438 7 V N 6.338 126.268 119.914 0.027 0.000 2.357 7 V HA 0.454 4.575 4.120 0.001 0.000 0.284 7 V C -0.079 176.049 176.094 0.057 0.000 1.018 7 V CA -0.366 61.961 62.300 0.044 0.000 0.841 7 V CB 1.562 33.411 31.823 0.044 0.000 0.991 7 V HN 0.679 nan 8.190 nan 0.000 0.437 8 I N 5.120 125.725 120.570 0.057 0.000 2.291 8 I HA 0.657 4.827 4.170 0.001 0.000 0.292 8 I C 0.840 177.001 176.117 0.073 0.000 1.064 8 I CA 0.180 61.519 61.300 0.064 0.000 1.269 8 I CB 0.744 38.779 38.000 0.057 0.000 1.418 8 I HN 0.864 nan 8.210 nan 0.000 0.485 9 G N 4.435 113.294 108.800 0.100 0.000 2.906 9 G HA2 0.116 4.076 3.960 0.001 0.000 0.686 9 G HA3 0.116 4.076 3.960 0.001 0.000 0.686 9 G C -0.314 174.671 174.900 0.141 0.000 1.170 9 G CA -0.323 44.845 45.100 0.113 0.000 0.775 9 G HN 0.861 nan 8.290 nan 0.000 0.630 10 A N 1.244 124.175 122.820 0.185 0.000 2.594 10 A HA 0.781 5.102 4.320 0.001 0.000 0.287 10 A C 1.418 179.131 177.584 0.215 0.000 1.227 10 A CA 1.215 53.372 52.037 0.200 0.000 0.952 10 A CB -0.134 19.023 19.000 0.261 0.000 1.161 10 A HN 2.187 nan 8.150 nan 0.000 0.524 11 G N -1.006 107.902 108.800 0.180 0.000 2.516 11 G HA2 0.391 4.351 3.960 0.001 0.000 0.276 11 G HA3 0.391 4.351 3.960 0.001 0.000 0.276 11 G C 1.184 176.139 174.900 0.091 0.000 1.390 11 G CA 0.122 45.345 45.100 0.206 0.000 1.050 11 G HN 0.502 nan 8.290 nan 0.000 0.519 12 G N -0.079 108.733 108.800 0.021 0.000 2.476 12 G HA2 -0.040 3.920 3.960 0.001 0.000 0.218 12 G HA3 -0.040 3.920 3.960 0.001 0.000 0.218 12 G C 2.013 176.692 174.900 -0.368 0.000 1.164 12 G CA 1.879 46.758 45.100 -0.368 0.000 0.768 12 G HN 1.048 nan 8.290 nan 0.000 0.560 13 A N 0.151 122.826 122.820 -0.243 0.000 2.139 13 A HA 0.183 4.503 4.320 0.001 0.000 0.221 13 A C 2.403 179.900 177.584 -0.145 0.000 1.159 13 A CA 2.294 54.221 52.037 -0.183 0.000 0.662 13 A CB -0.476 18.460 19.000 -0.107 0.000 0.796 13 A HN 0.628 nan 8.150 nan 0.000 0.463 14 G N -1.742 106.979 108.800 -0.131 0.000 2.907 14 G HA2 0.171 4.131 3.960 0.001 0.000 0.200 14 G HA3 0.171 4.131 3.960 0.001 0.000 0.200 14 G C 1.376 176.203 174.900 -0.121 0.000 1.101 14 G CA 0.761 45.816 45.100 -0.074 0.000 0.806 14 G HN 0.660 nan 8.290 nan 0.000 0.640 15 Y N 0.411 120.552 120.300 -0.266 0.000 2.314 15 Y HA 0.156 4.707 4.550 0.001 0.000 0.293 15 Y C 2.365 177.794 175.900 -0.785 0.000 1.129 15 Y CA 1.289 59.067 58.100 -0.537 0.000 1.201 15 Y CB -0.804 37.244 38.460 -0.686 0.000 0.999 15 Y HN 0.255 nan 8.280 nan 0.000 0.541 16 H N 0.366 118.924 119.070 -0.853 0.000 2.353 16 H HA -0.058 4.498 4.556 0.000 0.000 0.300 16 H C 2.409 177.542 175.328 -0.324 0.000 1.090 16 H CA 1.477 57.168 56.048 -0.596 0.000 1.327 16 H CB -0.594 28.829 29.762 -0.564 0.000 1.383 16 H HN 0.586 nan 8.280 nan 0.000 0.508 17 G N 0.634 109.328 108.800 -0.177 0.000 2.421 17 G HA2 -0.217 3.743 3.960 0.001 0.000 0.216 17 G HA3 -0.217 3.743 3.960 0.001 0.000 0.216 17 G C 2.016 176.834 174.900 -0.136 0.000 1.171 17 G CA 1.136 46.140 45.100 -0.160 0.000 0.775 17 G HN 0.482 nan 8.290 nan 0.000 0.543 18 A N 0.560 123.317 122.820 -0.105 0.000 1.883 18 A HA 0.065 4.385 4.320 0.001 0.000 0.217 18 A C 2.190 179.777 177.584 0.005 0.000 1.186 18 A CA 1.570 53.593 52.037 -0.024 0.000 0.624 18 A CB -0.565 18.464 19.000 0.048 0.000 0.822 18 A HN 0.249 nan 8.150 nan 0.000 0.444 19 F N -0.175 119.588 119.950 -0.310 0.000 2.134 19 F HA -0.093 4.434 4.527 0.000 0.000 0.299 19 F C 2.410 177.891 175.800 -0.531 0.000 1.097 19 F CA 1.214 58.813 58.000 -0.668 0.000 1.264 19 F CB -0.982 37.735 39.000 -0.472 0.000 1.001 19 F HN 0.287 nan 8.300 nan 0.000 0.479 20 R N 0.493 120.947 120.500 -0.075 0.000 2.081 20 R HA -0.153 4.187 4.340 0.001 0.000 0.235 20 R C 2.226 178.452 176.300 -0.124 0.000 1.131 20 R CA 1.246 57.296 56.100 -0.083 0.000 0.960 20 R CB -0.450 29.800 30.300 -0.084 0.000 0.856 20 R HN 0.282 nan 8.270 nan 0.000 0.436 21 L N 0.238 121.360 121.223 -0.168 0.000 1.994 21 L HA -0.140 4.200 4.340 0.001 0.000 0.208 21 L C 2.754 179.611 176.870 -0.021 0.000 1.071 21 L CA 1.417 56.133 54.840 -0.207 0.000 0.745 21 L CB -0.639 41.274 42.059 -0.244 0.000 0.892 21 L HN 0.348 nan 8.230 nan 0.000 0.431 22 A N 0.083 122.877 122.820 -0.042 0.000 1.940 22 A HA -0.286 4.034 4.320 0.001 0.000 0.219 22 A C 2.275 179.931 177.584 0.121 0.000 1.176 22 A CA 2.172 54.227 52.037 0.030 0.000 0.631 22 A CB -0.461 18.479 19.000 -0.100 0.000 0.814 22 A HN 0.258 nan 8.150 nan 0.000 0.446 23 K N 0.435 120.876 120.400 0.068 0.000 2.147 23 K HA 0.038 4.358 4.320 0.001 0.000 0.205 23 K C 1.585 178.272 176.600 0.145 0.000 1.049 23 K CA 1.498 57.904 56.287 0.198 0.000 0.936 23 K CB -0.583 32.032 32.500 0.192 0.000 0.722 23 K HN 0.333 nan 8.250 nan 0.000 0.446 24 A N 0.520 123.420 122.820 0.133 0.000 2.252 24 A HA 0.068 4.389 4.320 0.001 0.000 0.207 24 A C -0.098 177.636 177.584 0.250 0.000 1.194 24 A CA 0.498 52.652 52.037 0.195 0.000 0.809 24 A CB -0.344 18.791 19.000 0.224 0.000 0.814 24 A HN 0.321 nan 8.150 nan 0.000 0.482 25 K N -2.071 118.447 120.400 0.197 0.000 3.281 25 K HA -0.210 4.110 4.320 0.001 0.000 0.295 25 K C -0.912 175.764 176.600 0.127 0.000 1.233 25 K CA 0.880 57.248 56.287 0.136 0.000 0.866 25 K CB -2.698 29.840 32.500 0.064 0.000 1.265 25 K HN 0.680 nan 8.250 nan 0.000 0.482 26 Y N 1.279 121.604 120.300 0.042 0.000 2.346 26 Y HA 0.121 4.672 4.550 0.000 0.000 0.330 26 Y C 1.399 177.349 175.900 0.084 0.000 1.178 26 Y CA -0.498 57.635 58.100 0.055 0.000 1.331 26 Y CB 0.593 39.076 38.460 0.039 0.000 1.253 26 Y HN -0.034 nan 8.280 nan 0.000 0.529 27 N N 2.597 121.429 118.700 0.220 0.000 2.458 27 N HA 0.272 5.013 4.740 0.001 0.000 0.270 27 N C -1.262 174.469 175.510 0.369 0.000 1.102 27 N CA 0.005 53.208 53.050 0.255 0.000 0.967 27 N CB 1.543 40.132 38.487 0.170 0.000 1.078 27 N HN 0.246 nan 8.380 nan 0.000 0.471 28 V N 2.907 123.017 119.914 0.327 0.000 2.638 28 V HA 0.371 4.491 4.120 0.001 0.000 0.306 28 V C -0.449 175.682 176.094 0.062 0.000 1.052 28 V CA -0.930 61.486 62.300 0.194 0.000 0.885 28 V CB 2.150 34.052 31.823 0.132 0.000 0.999 28 V HN 0.431 nan 8.190 nan 0.000 0.424 29 L N 5.302 126.404 121.223 -0.202 0.000 2.305 29 L HA 0.786 5.126 4.340 0.001 0.000 0.284 29 L C -0.612 176.211 176.870 -0.078 0.000 1.013 29 L CA -0.122 54.523 54.840 -0.324 0.000 0.819 29 L CB 1.360 42.854 42.059 -0.942 0.000 1.227 29 L HN 0.821 nan 8.230 nan 0.000 0.417 30 M N 4.894 124.535 119.600 0.069 0.000 2.383 30 M HA 0.864 5.344 4.480 0.001 0.000 0.325 30 M C -1.262 175.128 176.300 0.151 0.000 1.092 30 M CA -0.393 55.007 55.300 0.166 0.000 0.961 30 M CB 1.849 34.625 32.600 0.293 0.000 1.672 30 M HN 0.827 nan 8.290 nan 0.000 0.438 31 A N 3.175 126.050 122.820 0.091 0.000 2.449 31 A HA 0.758 5.078 4.320 0.001 0.000 0.302 31 A C -1.830 175.785 177.584 0.050 0.000 1.048 31 A CA -0.534 51.478 52.037 -0.042 0.000 0.708 31 A CB 1.485 20.466 19.000 -0.031 0.000 1.274 31 A HN 0.775 nan 8.150 nan 0.000 0.410 32 D N 2.207 122.607 120.400 -0.000 0.000 2.977 32 D HA 0.385 5.025 4.640 0.001 0.000 0.220 32 D C -2.352 173.984 176.300 0.060 0.000 1.267 32 D CA -1.277 52.791 54.000 0.114 0.000 0.884 32 D CB 2.671 43.632 40.800 0.268 0.000 1.667 32 D HN 0.065 nan 8.370 nan 0.000 0.536 33 P HA -0.121 nan 4.420 nan 0.000 0.217 33 P C 0.968 178.289 177.300 0.036 0.000 1.148 33 P CA 1.259 64.397 63.100 0.063 0.000 0.828 33 P CB 0.382 32.127 31.700 0.075 0.000 0.783 34 K N -1.689 118.737 120.400 0.043 0.000 2.280 34 K HA 0.011 4.331 4.320 0.001 0.000 0.202 34 K C 1.427 178.057 176.600 0.050 0.000 1.047 34 K CA 0.923 57.218 56.287 0.013 0.000 0.942 34 K CB -0.776 31.734 32.500 0.015 0.000 0.739 34 K HN 0.166 nan 8.250 nan 0.000 0.457 35 G N 1.833 110.717 108.800 0.140 0.000 2.203 35 G HA2 -0.247 3.714 3.960 0.001 0.000 0.263 35 G HA3 -0.247 3.714 3.960 0.001 0.000 0.263 35 G C -0.383 174.707 174.900 0.316 0.000 1.012 35 G CA 0.562 45.810 45.100 0.248 0.000 0.749 35 G HN 0.279 nan 8.290 nan 0.000 0.512 36 E N -1.476 118.859 120.200 0.226 0.000 2.408 36 E HA 0.643 4.993 4.350 0.001 0.000 0.275 36 E C -0.501 176.150 176.600 0.086 0.000 0.935 36 E CA -1.003 55.429 56.400 0.054 0.000 0.775 36 E CB 1.561 31.169 29.700 -0.153 0.000 1.277 36 E HN 0.049 nan 8.360 nan 0.000 0.455 37 L N -0.048 121.188 121.223 0.022 0.000 2.399 37 L HA 0.559 4.899 4.340 0.001 0.000 0.265 37 L C 1.420 178.396 176.870 0.178 0.000 1.089 37 L CA 1.054 55.857 54.840 -0.061 0.000 0.802 37 L CB 0.908 42.688 42.059 -0.464 0.000 1.180 37 L HN 0.925 nan 8.230 nan 0.000 0.454 38 G N -0.155 108.751 108.800 0.176 0.000 2.253 38 G HA2 0.131 4.091 3.960 0.001 0.000 0.209 38 G HA3 0.131 4.091 3.960 0.001 0.000 0.209 38 G C 0.670 175.752 174.900 0.304 0.000 0.997 38 G CA -0.009 45.263 45.100 0.286 0.000 0.640 38 G HN 1.427 nan 8.290 nan 0.000 0.496 39 G N 0.605 109.574 108.800 0.281 0.000 2.601 39 G HA2 -0.251 3.709 3.960 0.001 0.000 0.261 39 G HA3 -0.251 3.709 3.960 0.001 0.000 0.261 39 G C 0.746 175.810 174.900 0.273 0.000 1.289 39 G CA 0.710 45.956 45.100 0.244 0.000 0.920 39 G HN 0.983 nan 8.290 nan 0.000 0.571 40 N N -0.730 118.110 118.700 0.234 0.000 2.223 40 N HA -0.141 4.599 4.740 0.001 0.000 0.185 40 N C 2.287 177.945 175.510 0.245 0.000 1.016 40 N CA 1.770 54.980 53.050 0.268 0.000 0.863 40 N CB -0.737 37.870 38.487 0.201 0.000 0.983 40 N HN 0.769 nan 8.380 nan 0.000 0.429 41 C N 0.690 120.109 119.300 0.199 0.000 2.429 41 C HA -0.014 4.446 4.460 0.001 0.000 0.277 41 C C 2.605 177.615 174.990 0.034 0.000 1.262 41 C CA 0.408 59.498 59.018 0.119 0.000 1.733 41 C CB -1.130 26.695 27.740 0.142 0.000 2.010 41 C HN 0.365 nan 8.230 nan 0.000 0.483 42 L N -0.115 121.147 121.223 0.066 0.000 2.095 42 L HA 0.055 4.396 4.340 0.001 0.000 0.204 42 L C 2.266 179.171 176.870 0.058 0.000 1.080 42 L CA 2.174 57.005 54.840 -0.015 0.000 0.759 42 L CB -1.442 40.611 42.059 -0.010 0.000 0.914 42 L HN 0.566 nan 8.230 nan 0.000 0.439 43 Y N 0.040 120.440 120.300 0.166 0.000 2.145 43 Y HA -0.205 4.345 4.550 0.001 0.000 0.286 43 Y C 2.290 178.325 175.900 0.224 0.000 1.145 43 Y CA 2.075 60.341 58.100 0.278 0.000 1.148 43 Y CB -0.083 38.550 38.460 0.288 0.000 0.981 43 Y HN 0.417 nan 8.280 nan 0.000 0.507 44 S N -1.737 114.023 115.700 0.099 0.000 2.820 44 S HA 0.407 4.877 4.470 0.001 0.000 0.265 44 S C 0.767 175.437 174.600 0.117 0.000 1.043 44 S CA -0.050 58.190 58.200 0.066 0.000 1.245 44 S CB -0.165 63.148 63.200 0.188 0.000 1.187 44 S HN 0.501 nan 8.310 nan 0.000 0.673 45 G N 1.168 110.002 108.800 0.056 0.000 3.365 45 G HA2 0.292 4.252 3.960 0.001 0.000 0.185 45 G HA3 0.292 4.252 3.960 0.001 0.000 0.185 45 G C 1.127 175.929 174.900 -0.164 0.000 1.565 45 G CA 0.457 45.552 45.100 -0.008 0.000 0.984 45 G HN 0.385 nan 8.290 nan 0.000 0.604 46 C N -0.586 118.638 119.300 -0.128 0.000 2.367 46 C HA -0.084 4.376 4.460 0.001 0.000 0.276 46 C C 3.095 177.912 174.990 -0.289 0.000 1.195 46 C CA 1.013 59.903 59.018 -0.214 0.000 1.756 46 C CB -1.220 26.430 27.740 -0.151 0.000 2.046 46 C HN 0.297 nan 8.230 nan 0.000 0.453 47 V N 2.558 122.324 119.914 -0.246 0.000 2.231 47 V HA -0.187 3.933 4.120 0.001 0.000 0.248 47 V C 0.122 176.084 176.094 -0.221 0.000 1.054 47 V CA 2.837 64.997 62.300 -0.234 0.000 1.015 47 V CB -2.009 29.681 31.823 -0.222 0.000 0.638 47 V HN 0.447 nan 8.190 nan 0.000 0.444 48 P HA -0.119 nan 4.420 nan 0.000 0.217 48 P C 2.008 179.136 177.300 -0.287 0.000 1.151 48 P CA 2.200 65.213 63.100 -0.145 0.000 0.828 48 P CB -0.233 31.448 31.700 -0.032 0.000 0.788 49 S N 0.157 115.483 115.700 -0.622 0.000 2.368 49 S HA -0.133 4.337 4.470 0.001 0.000 0.225 49 S C 1.972 176.292 174.600 -0.468 0.000 1.030 49 S CA 1.160 58.785 58.200 -0.959 0.000 0.999 49 S CB -0.893 61.616 63.200 -1.152 0.000 0.844 49 S HN -0.006 nan 8.310 nan 0.000 0.459 50 K N 1.361 121.514 120.400 -0.412 0.000 2.097 50 K HA 0.112 4.432 4.320 0.001 0.000 0.205 50 K C 2.355 178.842 176.600 -0.189 0.000 1.050 50 K CA 1.598 57.677 56.287 -0.347 0.000 0.938 50 K CB -1.188 31.057 32.500 -0.425 0.000 0.718 50 K HN 0.476 nan 8.250 nan 0.000 0.442 51 T N 0.405 114.868 114.554 -0.152 0.000 2.684 51 T HA -0.134 4.216 4.350 0.001 0.000 0.267 51 T C 1.889 176.571 174.700 -0.029 0.000 1.036 51 T CA 1.550 63.610 62.100 -0.067 0.000 1.148 51 T CB -0.347 68.496 68.868 -0.042 0.000 0.863 51 T HN -0.088 nan 8.240 nan 0.000 0.436 52 V N 1.335 121.242 119.914 -0.013 0.000 2.295 52 V HA -0.169 3.951 4.120 0.001 0.000 0.246 52 V C 2.623 178.726 176.094 0.014 0.000 1.049 52 V CA 1.811 64.145 62.300 0.058 0.000 1.024 52 V CB -0.624 31.326 31.823 0.212 0.000 0.648 52 V HN 0.359 nan 8.190 nan 0.000 0.447 53 R N -0.166 120.311 120.500 -0.038 0.000 2.103 53 R HA -0.207 4.133 4.340 0.001 0.000 0.242 53 R C 2.352 178.640 176.300 -0.020 0.000 1.142 53 R CA 1.834 57.907 56.100 -0.044 0.000 0.960 53 R CB -0.175 30.081 30.300 -0.073 0.000 0.858 53 R HN 0.488 nan 8.270 nan 0.000 0.439 54 E N -0.061 120.126 120.200 -0.021 0.000 2.072 54 E HA -0.129 4.221 4.350 0.001 0.000 0.191 54 E C 2.088 178.695 176.600 0.012 0.000 0.985 54 E CA 1.216 57.618 56.400 0.004 0.000 0.801 54 E CB -0.182 29.523 29.700 0.009 0.000 0.750 54 E HN 0.210 nan 8.360 nan 0.000 0.452 55 V N 1.352 121.274 119.914 0.013 0.000 2.295 55 V HA -0.239 3.881 4.120 0.001 0.000 0.246 55 V C 2.448 178.563 176.094 0.034 0.000 1.049 55 V CA 1.466 63.779 62.300 0.022 0.000 1.024 55 V CB -0.426 31.411 31.823 0.022 0.000 0.648 55 V HN 0.156 nan 8.190 nan 0.000 0.447 56 I N -0.697 119.894 120.570 0.036 0.000 2.315 56 I HA -0.242 3.928 4.170 0.001 0.000 0.248 56 I C 2.674 178.830 176.117 0.064 0.000 1.117 56 I CA 1.423 62.751 61.300 0.046 0.000 1.404 56 I CB -0.330 37.674 38.000 0.007 0.000 1.071 56 I HN 0.320 nan 8.210 nan 0.000 0.419 57 Q N -0.121 119.700 119.800 0.035 0.000 2.124 57 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 57 Q C 2.235 178.266 176.000 0.053 0.000 0.977 57 Q CA 2.098 57.930 55.803 0.049 0.000 0.850 57 Q CB -0.132 28.610 28.738 0.006 0.000 0.901 57 Q HN 0.514 nan 8.270 nan 0.000 0.429 58 T N 0.784 115.350 114.554 0.020 0.000 2.737 58 T HA -0.139 4.211 4.350 0.001 0.000 0.265 58 T C 1.869 176.586 174.700 0.029 0.000 1.038 58 T CA 1.214 63.313 62.100 -0.003 0.000 1.144 58 T CB -0.329 68.540 68.868 0.002 0.000 0.866 58 T HN 0.392 nan 8.240 nan 0.000 0.434 59 A N 1.556 124.414 122.820 0.063 0.000 1.892 59 A HA -0.180 4.140 4.320 0.001 0.000 0.218 59 A C 2.175 179.833 177.584 0.123 0.000 1.188 59 A CA 1.723 53.810 52.037 0.083 0.000 0.631 59 A CB -1.194 17.866 19.000 0.101 0.000 0.822 59 A HN 0.772 nan 8.150 nan 0.000 0.447 60 W N 0.603 121.883 121.300 -0.033 0.000 2.381 60 W HA -0.143 4.517 4.660 0.000 0.000 0.301 60 W C 2.279 178.776 176.519 -0.037 0.000 1.205 60 W CA 1.599 58.926 57.345 -0.029 0.000 1.285 60 W CB -0.256 29.186 29.460 -0.031 0.000 1.133 60 W HN 0.347 nan 8.180 nan 0.000 0.521 61 R N 0.149 120.664 120.500 0.024 0.000 2.091 61 R HA -0.224 4.117 4.340 0.001 0.000 0.238 61 R C 2.268 178.506 176.300 -0.103 0.000 1.136 61 R CA 1.787 57.825 56.100 -0.104 0.000 0.959 61 R CB -1.001 29.167 30.300 -0.220 0.000 0.856 61 R HN 0.150 nan 8.270 nan 0.000 0.437 62 L N 0.565 121.748 121.223 -0.067 0.000 2.131 62 L HA -0.136 4.204 4.340 0.001 0.000 0.210 62 L C 1.889 178.697 176.870 -0.102 0.000 1.092 62 L CA 1.838 56.647 54.840 -0.052 0.000 0.759 62 L CB -0.393 41.653 42.059 -0.022 0.000 0.903 62 L HN 0.115 nan 8.230 nan 0.000 0.435 63 T N -0.615 113.837 114.554 -0.170 0.000 2.867 63 T HA -0.090 4.260 4.350 0.001 0.000 0.268 63 T C 1.640 176.146 174.700 -0.324 0.000 1.057 63 T CA 1.212 63.169 62.100 -0.240 0.000 1.136 63 T CB -0.250 68.451 68.868 -0.278 0.000 0.874 63 T HN 0.318 nan 8.240 nan 0.000 0.466 64 N N 0.751 119.203 118.700 -0.414 0.000 2.459 64 N HA 0.130 4.871 4.740 0.001 0.000 0.181 64 N C 1.570 176.989 175.510 -0.151 0.000 1.046 64 N CA 0.603 53.460 53.050 -0.321 0.000 0.904 64 N CB -0.042 38.248 38.487 -0.328 0.000 0.964 64 N HN 0.423 nan 8.380 nan 0.000 0.444 65 I N -0.105 120.403 120.570 -0.104 0.000 2.556 65 I HA 0.031 4.202 4.170 0.001 0.000 0.251 65 I C 1.859 177.947 176.117 -0.048 0.000 1.105 65 I CA 0.397 61.670 61.300 -0.045 0.000 1.436 65 I CB -0.005 37.994 38.000 -0.001 0.000 1.139 65 I HN -0.063 nan 8.210 nan 0.000 0.438 66 A N 0.016 122.803 122.820 -0.056 0.000 2.238 66 A HA -0.015 4.305 4.320 0.001 0.000 0.208 66 A C 1.008 178.559 177.584 -0.055 0.000 1.177 66 A CA 0.201 52.211 52.037 -0.045 0.000 0.804 66 A CB -0.678 18.300 19.000 -0.037 0.000 0.823 66 A HN 0.524 nan 8.150 nan 0.000 0.482 67 N N -1.859 116.793 118.700 -0.081 0.000 2.701 67 N HA -0.188 4.553 4.740 0.001 0.000 0.257 67 N C -0.333 175.140 175.510 -0.063 0.000 0.969 67 N CA 1.145 54.144 53.050 -0.086 0.000 0.786 67 N CB -1.378 37.066 38.487 -0.070 0.000 0.917 67 N HN 0.912 nan 8.380 nan 0.000 0.541 68 V N -2.690 117.187 119.914 -0.061 0.000 3.040 68 V HA 0.844 4.965 4.120 0.001 0.000 0.312 68 V C 0.422 176.486 176.094 -0.049 0.000 1.115 68 V CA -0.508 61.766 62.300 -0.044 0.000 0.998 68 V CB 1.442 33.248 31.823 -0.028 0.000 1.042 68 V HN 0.359 nan 8.190 nan 0.000 0.433 69 K N 1.071 121.453 120.400 -0.030 0.000 2.237 69 K HA 0.883 5.203 4.320 0.001 0.000 0.270 69 K C -0.251 176.346 176.600 -0.004 0.000 1.015 69 K CA 0.387 56.664 56.287 -0.017 0.000 0.949 69 K CB 0.653 33.157 32.500 0.008 0.000 0.976 69 K HN 2.482 nan 8.250 nan 0.000 0.472 70 I N 2.332 122.907 120.570 0.009 0.000 2.354 70 I HA 0.629 4.800 4.170 0.001 0.000 0.292 70 I C -1.920 174.218 176.117 0.035 0.000 0.989 70 I CA -2.468 58.843 61.300 0.018 0.000 1.188 70 I CB 1.070 39.080 38.000 0.017 0.000 1.342 70 I HN 0.798 nan 8.210 nan 0.000 0.457 71 P HA 0.693 nan 4.420 nan 0.000 0.291 71 P C -1.490 175.831 177.300 0.035 0.000 1.340 71 P CA -0.403 62.717 63.100 0.032 0.000 0.799 71 P CB 1.757 33.471 31.700 0.022 0.000 0.917 72 L N 2.969 124.221 121.223 0.049 0.000 2.438 72 L HA 0.418 4.758 4.340 0.001 0.000 0.270 72 L C -0.728 176.184 176.870 0.069 0.000 0.972 72 L CA -0.474 54.398 54.840 0.052 0.000 0.831 72 L CB 1.850 43.947 42.059 0.062 0.000 1.273 72 L HN 0.309 nan 8.230 nan 0.000 0.405 73 D N 2.245 122.679 120.400 0.056 0.000 2.302 73 D HA 0.035 4.675 4.640 0.001 0.000 0.248 73 D C 0.816 177.181 176.300 0.109 0.000 1.094 73 D CA -0.136 53.909 54.000 0.074 0.000 0.897 73 D CB 1.137 41.959 40.800 0.036 0.000 1.200 73 D HN 0.510 nan 8.370 nan 0.000 0.429 74 F N 2.847 122.786 119.950 -0.019 0.000 2.269 74 F HA -0.205 4.322 4.527 0.001 0.000 0.301 74 F C 2.322 178.102 175.800 -0.034 0.000 1.082 74 F CA 1.692 59.677 58.000 -0.026 0.000 1.360 74 F CB -0.271 38.702 39.000 -0.045 0.000 1.041 74 F HN 0.383 nan 8.300 nan 0.000 0.512 75 S N -1.600 114.008 115.700 -0.154 0.000 2.402 75 S HA -0.175 4.296 4.470 0.001 0.000 0.229 75 S C 1.936 176.423 174.600 -0.188 0.000 1.021 75 S CA 1.551 59.614 58.200 -0.228 0.000 0.974 75 S CB -1.195 61.941 63.200 -0.106 0.000 0.800 75 S HN 0.401 nan 8.310 nan 0.000 0.484 76 T N 2.170 116.656 114.554 -0.113 0.000 2.867 76 T HA 0.045 4.395 4.350 0.001 0.000 0.268 76 T C 1.862 176.504 174.700 -0.097 0.000 1.057 76 T CA 1.212 63.263 62.100 -0.082 0.000 1.136 76 T CB -0.441 68.402 68.868 -0.041 0.000 0.874 76 T HN 0.308 nan 8.240 nan 0.000 0.466 77 V N 1.546 121.386 119.914 -0.122 0.000 2.358 77 V HA -0.120 4.001 4.120 0.001 0.000 0.246 77 V C 2.703 178.698 176.094 -0.166 0.000 1.047 77 V CA 1.319 63.558 62.300 -0.101 0.000 1.035 77 V CB -0.515 31.291 31.823 -0.029 0.000 0.658 77 V HN 0.378 nan 8.190 nan 0.000 0.452 78 Q N -0.360 119.233 119.800 -0.346 0.000 2.230 78 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 78 Q C 1.986 177.915 176.000 -0.119 0.000 0.963 78 Q CA 1.192 56.824 55.803 -0.286 0.000 0.866 78 Q CB -0.415 28.056 28.738 -0.445 0.000 0.931 78 Q HN 0.623 nan 8.270 nan 0.000 0.452 79 D N 0.330 120.668 120.400 -0.104 0.000 2.117 79 D HA -0.145 4.495 4.640 0.001 0.000 0.197 79 D C 1.958 178.277 176.300 0.032 0.000 0.987 79 D CA 0.940 54.922 54.000 -0.030 0.000 0.829 79 D CB -0.010 40.765 40.800 -0.043 0.000 0.961 79 D HN 0.043 nan 8.370 nan 0.000 0.460 80 R N 1.298 121.802 120.500 0.006 0.000 2.090 80 R HA -0.035 4.305 4.340 0.001 0.000 0.228 80 R C 1.948 178.315 176.300 0.111 0.000 1.110 80 R CA 1.177 57.307 56.100 0.050 0.000 0.973 80 R CB -0.173 30.127 30.300 -0.000 0.000 0.869 80 R HN 0.058 nan 8.270 nan 0.000 0.440 81 K N 0.023 120.461 120.400 0.064 0.000 2.063 81 K HA -0.169 4.151 4.320 0.001 0.000 0.208 81 K C 0.962 177.633 176.600 0.118 0.000 1.048 81 K CA 2.029 58.361 56.287 0.075 0.000 0.928 81 K CB -0.134 32.413 32.500 0.080 0.000 0.713 81 K HN 0.160 nan 8.250 nan 0.000 0.442 82 D N -0.350 120.140 120.400 0.150 0.000 2.149 82 D HA -0.162 4.479 4.640 0.001 0.000 0.201 82 D C 1.730 178.200 176.300 0.283 0.000 0.972 82 D CA 0.932 55.090 54.000 0.263 0.000 0.835 82 D CB -0.358 40.535 40.800 0.153 0.000 0.966 82 D HN 0.348 nan 8.370 nan 0.000 0.476 83 Y N 1.658 122.012 120.300 0.089 0.000 2.165 83 Y HA -0.242 4.308 4.550 0.001 0.000 0.286 83 Y C 2.092 178.004 175.900 0.020 0.000 1.155 83 Y CA 1.304 59.441 58.100 0.062 0.000 1.164 83 Y CB -0.268 38.208 38.460 0.027 0.000 0.978 83 Y HN -0.216 nan 8.280 nan 0.000 0.513 84 V N 0.918 120.851 119.914 0.032 0.000 2.358 84 V HA -0.319 3.801 4.120 0.001 0.000 0.246 84 V C 2.283 178.237 176.094 -0.234 0.000 1.047 84 V CA 2.286 64.509 62.300 -0.128 0.000 1.035 84 V CB -0.801 31.012 31.823 -0.017 0.000 0.658 84 V HN 0.462 nan 8.190 nan 0.000 0.452 85 Q N -0.481 119.210 119.800 -0.182 0.000 2.084 85 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 85 Q C 2.479 178.143 176.000 -0.561 0.000 0.978 85 Q CA 1.711 57.248 55.803 -0.443 0.000 0.844 85 Q CB -0.261 28.287 28.738 -0.318 0.000 0.898 85 Q HN 0.599 nan 8.270 nan 0.000 0.426 86 E N 1.039 121.106 120.200 -0.222 0.000 2.058 86 E HA -0.206 4.145 4.350 0.001 0.000 0.194 86 E C 1.982 178.475 176.600 -0.177 0.000 0.997 86 E CA 1.034 57.385 56.400 -0.083 0.000 0.801 86 E CB -0.144 29.619 29.700 0.105 0.000 0.746 86 E HN 0.374 nan 8.360 nan 0.000 0.450 87 L N 0.048 121.084 121.223 -0.312 0.000 2.042 87 L HA -0.193 4.148 4.340 0.001 0.000 0.210 87 L C 2.901 179.592 176.870 -0.298 0.000 1.076 87 L CA 1.458 56.112 54.840 -0.310 0.000 0.749 87 L CB -0.358 41.473 42.059 -0.381 0.000 0.893 87 L HN 0.076 nan 8.230 nan 0.000 0.432 88 R N -1.206 119.056 120.500 -0.397 0.000 2.119 88 R HA -0.071 4.270 4.340 0.001 0.000 0.222 88 R C 2.284 178.260 176.300 -0.541 0.000 1.088 88 R CA 0.875 56.662 56.100 -0.522 0.000 0.984 88 R CB -0.250 29.739 30.300 -0.519 0.000 0.884 88 R HN 0.153 nan 8.270 nan 0.000 0.447 89 F N 1.815 121.586 119.950 -0.298 0.000 2.095 89 F HA -0.211 4.316 4.527 0.000 0.000 0.298 89 F C 2.281 177.967 175.800 -0.191 0.000 1.104 89 F CA 1.312 59.186 58.000 -0.210 0.000 1.232 89 F CB -0.336 38.540 39.000 -0.206 0.000 0.987 89 F HN -0.183 nan 8.300 nan 0.000 0.475 90 K N 0.253 120.656 120.400 0.005 0.000 2.057 90 K HA -0.205 4.115 4.320 0.001 0.000 0.207 90 K C 2.080 178.630 176.600 -0.083 0.000 1.049 90 K CA 1.252 57.517 56.287 -0.037 0.000 0.931 90 K CB -0.857 31.613 32.500 -0.050 0.000 0.714 90 K HN 0.434 nan 8.250 nan 0.000 0.440 91 Q N 0.274 119.973 119.800 -0.168 0.000 2.046 91 Q HA -0.171 4.169 4.340 0.001 0.000 0.200 91 Q C 1.857 177.787 176.000 -0.116 0.000 0.975 91 Q CA 1.287 56.988 55.803 -0.169 0.000 0.836 91 Q CB -0.005 28.585 28.738 -0.245 0.000 0.896 91 Q HN 0.409 nan 8.270 nan 0.000 0.428 92 H N 0.486 119.521 119.070 -0.059 0.000 2.387 92 H HA -0.043 4.514 4.556 0.001 0.000 0.299 92 H C 2.035 177.313 175.328 -0.084 0.000 1.090 92 H CA 1.192 57.174 56.048 -0.110 0.000 1.332 92 H CB 0.054 29.644 29.762 -0.287 0.000 1.386 92 H HN 0.163 nan 8.280 nan 0.000 0.516 93 K N 0.895 121.304 120.400 0.015 0.000 2.057 93 K HA -0.104 4.216 4.320 0.001 0.000 0.207 93 K C 2.252 178.832 176.600 -0.035 0.000 1.049 93 K CA 0.615 56.883 56.287 -0.031 0.000 0.931 93 K CB -0.224 32.259 32.500 -0.029 0.000 0.714 93 K HN 0.273 nan 8.250 nan 0.000 0.440 94 R N 0.987 121.467 120.500 -0.034 0.000 2.092 94 R HA -0.066 4.274 4.340 0.001 0.000 0.231 94 R C 1.578 177.835 176.300 -0.071 0.000 1.119 94 R CA 1.143 57.213 56.100 -0.051 0.000 0.970 94 R CB 0.018 30.290 30.300 -0.048 0.000 0.864 94 R HN 0.128 nan 8.270 nan 0.000 0.440 95 N N 0.818 119.501 118.700 -0.029 0.000 2.142 95 N HA -0.191 4.549 4.740 0.001 0.000 0.186 95 N C 1.696 177.075 175.510 -0.218 0.000 1.023 95 N CA 1.432 54.451 53.050 -0.052 0.000 0.852 95 N CB -0.263 38.318 38.487 0.156 0.000 0.998 95 N HN 0.270 nan 8.380 nan 0.000 0.424 96 M N 1.013 120.535 119.600 -0.130 0.000 2.149 96 M HA -0.162 4.318 4.480 0.001 0.000 0.261 96 M C 1.927 178.141 176.300 -0.143 0.000 1.064 96 M CA 1.479 56.666 55.300 -0.187 0.000 1.102 96 M CB -0.105 32.480 32.600 -0.026 0.000 1.369 96 M HN 0.216 nan 8.290 nan 0.000 0.408 97 S N -0.385 115.236 115.700 -0.133 0.000 2.469 97 S HA -0.189 4.281 4.470 0.001 0.000 0.238 97 S C 1.529 176.022 174.600 -0.178 0.000 0.998 97 S CA 1.210 59.343 58.200 -0.112 0.000 0.957 97 S CB -0.637 62.513 63.200 -0.084 0.000 0.764 97 S HN 0.697 nan 8.310 nan 0.000 0.514 98 Q N -0.276 119.325 119.800 -0.332 0.000 2.436 98 Q HA 0.045 4.386 4.340 0.001 0.000 0.209 98 Q C -0.569 175.105 176.000 -0.544 0.000 0.965 98 Q CA 0.622 56.139 55.803 -0.477 0.000 0.910 98 Q CB -0.109 28.196 28.738 -0.723 0.000 0.980 98 Q HN 0.754 nan 8.270 nan 0.000 0.491 99 Y N 0.834 121.027 120.300 -0.178 0.000 2.491 99 Y HA 0.098 4.648 4.550 0.000 0.000 0.334 99 Y C 0.894 176.758 175.900 -0.060 0.000 0.969 99 Y CA -0.841 57.184 58.100 -0.126 0.000 1.241 99 Y CB 0.537 38.893 38.460 -0.174 0.000 1.105 99 Y HN 0.109 nan 8.280 nan 0.000 0.503 100 E N -0.449 119.790 120.200 0.065 0.000 2.150 100 E HA -0.150 4.201 4.350 0.001 0.000 0.193 100 E C 1.357 178.007 176.600 0.083 0.000 0.985 100 E CA 1.544 57.973 56.400 0.049 0.000 0.814 100 E CB -0.145 29.567 29.700 0.020 0.000 0.752 100 E HN 0.611 nan 8.360 nan 0.000 0.466 101 T N -0.746 113.877 114.554 0.114 0.000 3.219 101 T HA 0.170 4.520 4.350 0.001 0.000 0.249 101 T C 0.222 175.020 174.700 0.164 0.000 1.099 101 T CA -0.447 61.731 62.100 0.129 0.000 0.988 101 T CB -0.086 68.857 68.868 0.126 0.000 0.999 101 T HN 0.059 nan 8.240 nan 0.000 0.550 102 L N 2.152 123.467 121.223 0.153 0.000 2.287 102 L HA 0.606 4.946 4.340 0.001 0.000 0.287 102 L C -0.766 176.186 176.870 0.136 0.000 1.022 102 L CA -0.166 54.765 54.840 0.152 0.000 0.814 102 L CB 1.614 43.756 42.059 0.138 0.000 1.217 102 L HN 0.048 nan 8.230 nan 0.000 0.420 103 T N 5.599 120.234 114.554 0.136 0.000 2.794 103 T HA 0.476 4.826 4.350 0.001 0.000 0.280 103 T C -1.034 173.693 174.700 0.045 0.000 0.987 103 T CA -0.075 62.060 62.100 0.058 0.000 0.993 103 T CB 0.796 69.724 68.868 0.099 0.000 0.939 103 T HN 0.378 nan 8.240 nan 0.000 0.449 104 F N 3.375 123.192 119.950 -0.222 0.000 2.495 104 F HA 0.654 5.181 4.527 0.000 0.000 0.327 104 F C -1.683 173.930 175.800 -0.311 0.000 1.103 104 F CA -1.680 56.225 58.000 -0.159 0.000 0.949 104 F CB 1.068 40.030 39.000 -0.062 0.000 1.142 104 F HN 0.530 nan 8.300 nan 0.000 0.457 105 Y N 4.149 123.965 120.300 -0.807 0.000 2.409 105 Y HA 0.313 4.863 4.550 0.000 0.000 0.343 105 Y C -0.215 175.166 175.900 -0.866 0.000 0.973 105 Y CA -1.103 56.604 58.100 -0.654 0.000 1.064 105 Y CB 1.785 40.050 38.460 -0.325 0.000 1.207 105 Y HN 0.466 nan 8.280 nan 0.000 0.452 106 K N 2.955 123.136 120.400 -0.365 0.000 2.278 106 K HA 0.520 4.840 4.320 0.001 0.000 0.289 106 K C -0.236 176.302 176.600 -0.103 0.000 1.080 106 K CA 0.289 56.455 56.287 -0.203 0.000 0.934 106 K CB -0.469 31.988 32.500 -0.073 0.000 1.093 106 K HN 0.958 nan 8.250 nan 0.000 0.459 107 G N 2.977 111.721 108.800 -0.092 0.000 2.342 107 G HA2 0.204 4.164 3.960 0.001 0.000 0.297 107 G HA3 0.204 4.164 3.960 0.001 0.000 0.297 107 G C -2.136 172.765 174.900 0.002 0.000 1.313 107 G CA -0.908 44.140 45.100 -0.086 0.000 0.830 107 G HN 0.510 nan 8.290 nan 0.000 0.506 108 Y N -1.011 119.255 120.300 -0.057 0.000 2.485 108 Y HA 0.802 5.353 4.550 0.000 0.000 0.345 108 Y C -0.438 175.435 175.900 -0.045 0.000 0.998 108 Y CA -1.685 56.391 58.100 -0.040 0.000 1.059 108 Y CB 1.836 40.280 38.460 -0.027 0.000 1.234 108 Y HN 0.391 nan 8.280 nan 0.000 0.461 109 V N 2.700 122.708 119.914 0.157 0.000 2.439 109 V HA 0.726 4.846 4.120 0.001 0.000 0.282 109 V C 0.106 176.279 176.094 0.131 0.000 1.039 109 V CA -0.456 61.885 62.300 0.069 0.000 0.913 109 V CB 0.338 32.187 31.823 0.043 0.000 0.983 109 V HN 0.991 nan 8.190 nan 0.000 0.460 110 K N 4.560 125.010 120.400 0.083 0.000 2.207 110 K HA 0.822 5.142 4.320 0.001 0.000 0.255 110 K C -0.841 175.791 176.600 0.054 0.000 0.941 110 K CA -0.622 55.718 56.287 0.089 0.000 0.825 110 K CB 1.397 33.949 32.500 0.086 0.000 1.119 110 K HN 0.686 nan 8.250 nan 0.000 0.430 111 I N 2.675 123.277 120.570 0.053 0.000 2.353 111 I HA 0.265 4.436 4.170 0.001 0.000 0.293 111 I C 1.259 177.405 176.117 0.048 0.000 0.992 111 I CA -0.567 60.763 61.300 0.049 0.000 1.268 111 I CB 1.951 39.978 38.000 0.044 0.000 1.387 111 I HN 0.783 nan 8.210 nan 0.000 0.478 112 K N 3.173 123.610 120.400 0.061 0.000 2.172 112 K HA 0.092 4.412 4.320 0.001 0.000 0.203 112 K C -0.354 176.278 176.600 0.053 0.000 1.040 112 K CA 0.858 57.176 56.287 0.052 0.000 0.974 112 K CB 0.343 32.881 32.500 0.062 0.000 0.857 112 K HN 0.836 nan 8.250 nan 0.000 0.464 113 D N -2.705 117.747 120.400 0.088 0.000 2.643 113 D HA 0.134 4.774 4.640 0.001 0.000 0.283 113 D C -2.560 173.790 176.300 0.084 0.000 1.242 113 D CA -1.414 52.634 54.000 0.080 0.000 0.863 113 D CB 0.873 41.726 40.800 0.087 0.000 1.382 113 D HN -0.330 nan 8.370 nan 0.000 0.444 114 P HA -0.031 nan 4.420 nan 0.000 0.226 114 P C 0.677 177.979 177.300 0.004 0.000 1.146 114 P CA 1.544 64.660 63.100 0.026 0.000 0.773 114 P CB -0.016 31.687 31.700 0.006 0.000 0.772 115 T N -7.147 107.416 114.554 0.015 0.000 3.145 115 T HA 0.205 4.556 4.350 0.001 0.000 0.281 115 T C 0.026 174.504 174.700 -0.370 0.000 1.003 115 T CA -0.337 61.679 62.100 -0.141 0.000 0.901 115 T CB -0.474 68.294 68.868 -0.165 0.000 1.112 115 T HN 0.052 nan 8.240 nan 0.000 0.535 116 H N 0.561 119.645 119.070 0.022 0.000 2.856 116 H HA 0.677 5.233 4.556 0.000 0.000 0.355 116 H C -0.622 174.718 175.328 0.020 0.000 1.079 116 H CA -0.794 55.270 56.048 0.026 0.000 1.240 116 H CB 2.305 32.076 29.762 0.016 0.000 1.701 116 H HN 0.294 nan 8.280 nan 0.000 0.527 117 V N 0.436 120.417 119.914 0.112 0.000 3.167 117 V HA 0.719 4.839 4.120 0.001 0.000 0.310 117 V C -0.840 175.275 176.094 0.036 0.000 1.207 117 V CA -0.977 61.360 62.300 0.061 0.000 1.059 117 V CB 2.338 34.177 31.823 0.026 0.000 1.079 117 V HN 0.654 nan 8.190 nan 0.000 0.446 118 I N 0.973 121.541 120.570 -0.003 0.000 2.478 118 I HA 0.527 4.698 4.170 0.001 0.000 0.287 118 I C -0.832 175.219 176.117 -0.110 0.000 1.042 118 I CA -0.756 60.513 61.300 -0.051 0.000 1.067 118 I CB 2.218 40.192 38.000 -0.044 0.000 1.233 118 I HN 0.515 nan 8.210 nan 0.000 0.431 119 V N 5.504 125.311 119.914 -0.179 0.000 2.364 119 V HA 0.484 4.605 4.120 0.001 0.000 0.272 119 V C 0.539 176.435 176.094 -0.331 0.000 1.036 119 V CA -0.675 61.469 62.300 -0.261 0.000 0.880 119 V CB 0.916 32.535 31.823 -0.340 0.000 0.991 119 V HN 0.744 nan 8.190 nan 0.000 0.460 120 K N 2.585 122.716 120.400 -0.448 0.000 2.264 120 K HA 0.626 4.947 4.320 0.001 0.000 0.277 120 K C 0.355 176.674 176.600 -0.468 0.000 1.067 120 K CA -0.227 55.747 56.287 -0.521 0.000 0.900 120 K CB 0.751 32.760 32.500 -0.818 0.000 1.124 120 K HN 0.896 nan 8.250 nan 0.000 0.469 121 T N -1.775 112.605 114.554 -0.289 0.000 2.847 121 T HA 0.473 4.823 4.350 0.001 0.000 0.279 121 T C 1.330 175.959 174.700 -0.119 0.000 0.984 121 T CA 0.350 62.343 62.100 -0.179 0.000 0.988 121 T CB 0.888 69.680 68.868 -0.128 0.000 1.040 121 T HN 0.664 nan 8.240 nan 0.000 0.528 122 D N 0.221 120.588 120.400 -0.056 0.000 2.077 122 D HA 0.119 4.760 4.640 0.001 0.000 0.193 122 D C 1.394 177.686 176.300 -0.014 0.000 0.989 122 D CA 1.531 55.522 54.000 -0.016 0.000 0.831 122 D CB -1.074 39.726 40.800 0.001 0.000 0.979 122 D HN 1.078 nan 8.370 nan 0.000 0.449 123 E N -0.560 119.631 120.200 -0.015 0.000 2.969 123 E HA 0.579 4.929 4.350 0.001 0.000 0.213 123 E C 0.163 176.749 176.600 -0.023 0.000 1.107 123 E CA -0.043 56.350 56.400 -0.013 0.000 1.007 123 E CB 0.374 30.073 29.700 -0.003 0.000 1.326 123 E HN 1.033 nan 8.360 nan 0.000 0.432 124 G N -0.943 107.832 108.800 -0.041 0.000 2.606 124 G HA2 0.748 4.708 3.960 0.001 0.000 0.300 124 G HA3 0.748 4.708 3.960 0.001 0.000 0.300 124 G C -0.273 174.582 174.900 -0.075 0.000 1.360 124 G CA 0.222 45.289 45.100 -0.055 0.000 0.783 124 G HN 0.812 nan 8.290 nan 0.000 0.484 125 K N -1.110 119.241 120.400 -0.082 0.000 2.240 125 K HA 0.905 5.225 4.320 0.001 0.000 0.237 125 K C 0.344 176.867 176.600 -0.128 0.000 1.027 125 K CA 0.361 56.597 56.287 -0.086 0.000 0.937 125 K CB -0.240 32.221 32.500 -0.064 0.000 1.171 125 K HN 1.704 nan 8.250 nan 0.000 0.479 126 E N 0.745 120.877 120.200 -0.115 0.000 2.223 126 E HA 0.515 4.865 4.350 0.001 0.000 0.282 126 E C -0.592 175.926 176.600 -0.137 0.000 1.046 126 E CA -0.556 55.764 56.400 -0.133 0.000 0.857 126 E CB 0.033 29.677 29.700 -0.093 0.000 1.055 126 E HN 0.454 nan 8.360 nan 0.000 0.409 127 I N 2.784 123.235 120.570 -0.197 0.000 2.315 127 I HA 0.214 4.384 4.170 0.001 0.000 0.291 127 I C 0.478 176.527 176.117 -0.113 0.000 1.006 127 I CA -0.259 60.929 61.300 -0.186 0.000 1.265 127 I CB 1.815 39.594 38.000 -0.368 0.000 1.387 127 I HN 0.600 nan 8.210 nan 0.000 0.475 128 E N 4.711 124.888 120.200 -0.039 0.000 2.156 128 E HA 0.760 5.110 4.350 0.001 0.000 0.279 128 E C -0.886 175.757 176.600 0.072 0.000 0.965 128 E CA -0.662 55.746 56.400 0.013 0.000 0.789 128 E CB 1.424 31.138 29.700 0.022 0.000 1.098 128 E HN 0.709 nan 8.360 nan 0.000 0.397 129 A N 3.711 126.592 122.820 0.101 0.000 2.414 129 A HA 0.413 4.733 4.320 0.001 0.000 0.306 129 A C -0.897 176.761 177.584 0.122 0.000 1.054 129 A CA -0.686 51.447 52.037 0.161 0.000 0.724 129 A CB 1.485 20.585 19.000 0.168 0.000 1.267 129 A HN 0.681 nan 8.150 nan 0.000 0.418 130 E N 0.681 120.936 120.200 0.092 0.000 2.212 130 E HA 0.699 5.049 4.350 0.001 0.000 0.270 130 E C -0.827 175.768 176.600 -0.008 0.000 0.956 130 E CA -0.290 56.030 56.400 -0.134 0.000 0.825 130 E CB 1.653 31.275 29.700 -0.129 0.000 1.167 130 E HN 0.626 nan 8.360 nan 0.000 0.400 131 T N 1.607 116.098 114.554 -0.105 0.000 2.840 131 T HA 0.329 4.679 4.350 0.001 0.000 0.317 131 T C 0.073 174.746 174.700 -0.045 0.000 1.401 131 T CA -0.521 61.589 62.100 0.016 0.000 1.028 131 T CB 1.289 70.195 68.868 0.063 0.000 1.317 131 T HN 0.595 nan 8.240 nan 0.000 0.495 132 R N 0.760 121.267 120.500 0.012 0.000 2.105 132 R HA 0.242 4.582 4.340 0.001 0.000 0.214 132 R C -0.135 175.961 176.300 -0.339 0.000 1.091 132 R CA 0.710 56.736 56.100 -0.123 0.000 1.007 132 R CB 0.298 30.591 30.300 -0.011 0.000 0.912 132 R HN 0.504 nan 8.270 nan 0.000 0.450 133 Y N -0.583 119.776 120.300 0.098 0.000 2.602 133 Y HA 0.506 5.056 4.550 0.000 0.000 0.342 133 Y C -0.263 175.696 175.900 0.097 0.000 1.029 133 Y CA -1.115 57.055 58.100 0.116 0.000 1.080 133 Y CB 1.921 40.453 38.460 0.121 0.000 1.284 133 Y HN -0.192 nan 8.280 nan 0.000 0.485 134 M N 2.562 122.343 119.600 0.302 0.000 2.386 134 M HA 0.615 5.095 4.480 0.001 0.000 0.293 134 M C -2.141 174.292 176.300 0.221 0.000 1.120 134 M CA -0.399 55.016 55.300 0.191 0.000 0.909 134 M CB 1.709 34.384 32.600 0.126 0.000 1.661 134 M HN 0.625 nan 8.290 nan 0.000 0.452 135 I N 5.500 126.153 120.570 0.138 0.000 2.410 135 I HA 0.378 4.548 4.170 0.001 0.000 0.286 135 I C -0.928 175.240 176.117 0.084 0.000 1.009 135 I CA -0.565 60.806 61.300 0.119 0.000 1.111 135 I CB 1.776 39.798 38.000 0.036 0.000 1.262 135 I HN 0.651 nan 8.210 nan 0.000 0.443 136 I N 6.188 126.810 120.570 0.086 0.000 2.301 136 I HA 0.328 4.498 4.170 0.001 0.000 0.292 136 I C 0.656 176.796 176.117 0.039 0.000 1.046 136 I CA 0.159 61.493 61.300 0.057 0.000 1.282 136 I CB 1.240 39.270 38.000 0.049 0.000 1.409 136 I HN 0.683 nan 8.210 nan 0.000 0.484 137 A N 3.960 126.799 122.820 0.032 0.000 2.795 137 A HA 0.238 4.558 4.320 0.001 0.000 0.282 137 A C 0.999 178.599 177.584 0.027 0.000 0.964 137 A CA -0.323 51.724 52.037 0.016 0.000 1.045 137 A CB -0.093 18.910 19.000 0.006 0.000 1.174 137 A HN 0.669 nan 8.150 nan 0.000 0.493 138 S N -1.029 114.688 115.700 0.028 0.000 2.593 138 S HA 0.434 4.904 4.470 0.001 0.000 0.217 138 S C 1.348 175.964 174.600 0.027 0.000 0.966 138 S CA 0.647 58.867 58.200 0.033 0.000 0.914 138 S CB -0.344 62.872 63.200 0.026 0.000 0.776 138 S HN 2.078 nan 8.310 nan 0.000 0.523 139 G N 1.469 110.280 108.800 0.018 0.000 2.539 139 G HA2 0.188 4.148 3.960 0.001 0.000 0.256 139 G HA3 0.188 4.148 3.960 0.001 0.000 0.256 139 G C -0.133 174.775 174.900 0.014 0.000 1.233 139 G CA -0.158 44.954 45.100 0.020 0.000 0.936 139 G HN 1.553 nan 8.290 nan 0.000 0.571 140 A N -0.630 122.205 122.820 0.025 0.000 2.569 140 A HA 0.904 5.224 4.320 0.001 0.000 0.290 140 A C -0.220 177.382 177.584 0.030 0.000 1.136 140 A CA 0.709 52.758 52.037 0.020 0.000 0.710 140 A CB 1.620 20.630 19.000 0.017 0.000 1.303 140 A HN 1.800 nan 8.150 nan 0.000 0.413 141 E N -0.487 119.727 120.200 0.022 0.000 2.423 141 E HA 0.592 4.942 4.350 0.001 0.000 0.269 141 E C -0.880 175.734 176.600 0.024 0.000 0.948 141 E CA -0.702 55.713 56.400 0.026 0.000 0.802 141 E CB 1.495 31.200 29.700 0.008 0.000 1.339 141 E HN 0.410 nan 8.360 nan 0.000 0.445 142 T N 0.293 114.863 114.554 0.026 0.000 2.834 142 T HA 0.359 4.709 4.350 0.001 0.000 0.298 142 T C -0.029 174.672 174.700 0.002 0.000 0.966 142 T CA 0.042 62.152 62.100 0.016 0.000 1.141 142 T CB 0.017 68.897 68.868 0.020 0.000 0.905 142 T HN 0.553 nan 8.240 nan 0.000 0.535 143 A N 4.554 127.372 122.820 -0.003 0.000 2.537 143 A HA 0.480 4.800 4.320 0.001 0.000 0.260 143 A C 0.950 178.526 177.584 -0.013 0.000 1.082 143 A CA -0.048 51.984 52.037 -0.007 0.000 0.765 143 A CB -0.546 18.451 19.000 -0.006 0.000 1.019 143 A HN 1.070 nan 8.150 nan 0.000 0.507 144 K N 3.665 124.056 120.400 -0.014 0.000 2.110 144 K HA 0.429 4.749 4.320 0.001 0.000 0.260 144 K C -0.331 176.258 176.600 -0.019 0.000 1.126 144 K CA -0.131 56.144 56.287 -0.019 0.000 1.005 144 K CB -0.407 32.080 32.500 -0.021 0.000 1.336 144 K HN 0.647 nan 8.250 nan 0.000 0.369 145 L N 1.474 122.685 121.223 -0.021 0.000 2.371 145 L HA 0.552 4.892 4.340 0.001 0.000 0.272 145 L C 1.088 177.946 176.870 -0.020 0.000 1.124 145 L CA 0.061 54.890 54.840 -0.018 0.000 0.816 145 L CB 1.593 43.640 42.059 -0.019 0.000 1.129 145 L HN 0.689 nan 8.230 nan 0.000 0.448 146 R N 5.568 126.058 120.500 -0.015 0.000 2.369 146 R HA 0.647 4.987 4.340 0.001 0.000 0.310 146 R C -1.193 175.101 176.300 -0.010 0.000 1.141 146 R CA -0.287 55.804 56.100 -0.015 0.000 1.116 146 R CB -0.151 30.142 30.300 -0.012 0.000 1.135 146 R HN 0.703 nan 8.270 nan 0.000 0.529 147 L N 0.391 121.606 121.223 -0.013 0.000 2.513 147 L HA 0.832 5.173 4.340 0.001 0.000 0.261 147 L C -2.960 173.908 176.870 -0.005 0.000 0.945 147 L CA -2.023 52.814 54.840 -0.004 0.000 0.848 147 L CB 3.102 45.160 42.059 -0.001 0.000 1.334 147 L HN 0.306 nan 8.230 nan 0.000 0.407 148 P HA 0.358 nan 4.420 nan 0.000 0.271 148 P C 0.700 178.025 177.300 0.041 0.000 1.220 148 P CA 1.011 64.121 63.100 0.016 0.000 0.768 148 P CB 1.288 33.006 31.700 0.030 0.000 0.848 149 G N 1.571 110.380 108.800 0.016 0.000 2.194 149 G HA2 -0.309 3.652 3.960 0.001 0.000 0.236 149 G HA3 -0.309 3.652 3.960 0.001 0.000 0.236 149 G C 0.973 175.852 174.900 -0.035 0.000 0.987 149 G CA 0.079 45.222 45.100 0.071 0.000 0.635 149 G HN 0.396 nan 8.290 nan 0.000 0.520 150 V N 2.288 122.164 119.914 -0.064 0.000 2.428 150 V HA -0.272 3.848 4.120 0.001 0.000 0.255 150 V C 2.865 178.888 176.094 -0.119 0.000 1.080 150 V CA 2.961 65.217 62.300 -0.073 0.000 1.083 150 V CB -0.219 31.565 31.823 -0.065 0.000 0.665 150 V HN 0.830 nan 8.190 nan 0.000 0.461 151 E N -0.950 119.110 120.200 -0.233 0.000 2.347 151 E HA -0.214 4.137 4.350 0.001 0.000 0.196 151 E C 1.766 178.229 176.600 -0.228 0.000 1.008 151 E CA 1.298 57.538 56.400 -0.267 0.000 0.852 151 E CB -0.439 29.044 29.700 -0.361 0.000 0.783 151 E HN 0.707 nan 8.360 nan 0.000 0.505 152 Y N 1.059 121.358 120.300 -0.001 0.000 2.523 152 Y HA 0.137 4.688 4.550 0.000 0.000 0.279 152 Y C 1.253 177.047 175.900 -0.177 0.000 1.139 152 Y CA -1.166 56.928 58.100 -0.011 0.000 1.296 152 Y CB -0.263 38.256 38.460 0.099 0.000 1.045 152 Y HN -0.014 nan 8.280 nan 0.000 0.538 153 C N 2.156 121.432 119.300 -0.040 0.000 2.593 153 C HA 0.328 4.789 4.460 0.001 0.000 0.409 153 C C 0.809 175.716 174.990 -0.138 0.000 1.304 153 C CA -1.426 57.511 59.018 -0.134 0.000 2.007 153 C CB -0.857 26.820 27.740 -0.105 0.000 2.614 153 C HN 0.204 nan 8.230 nan 0.000 0.585 154 L N 3.197 124.298 121.223 -0.203 0.000 2.452 154 L HA 0.409 4.750 4.340 0.001 0.000 0.267 154 L C 1.082 177.845 176.870 -0.178 0.000 1.188 154 L CA 0.465 55.175 54.840 -0.218 0.000 0.821 154 L CB 0.528 42.365 42.059 -0.370 0.000 1.102 154 L HN 0.904 nan 8.230 nan 0.000 0.470 155 T N -2.676 111.794 114.554 -0.139 0.000 2.883 155 T HA 0.238 4.588 4.350 0.001 0.000 0.284 155 T C 0.920 175.566 174.700 -0.090 0.000 1.041 155 T CA -0.546 61.499 62.100 -0.091 0.000 1.007 155 T CB 1.460 70.311 68.868 -0.028 0.000 1.220 155 T HN 0.391 nan 8.240 nan 0.000 0.552 156 S N 0.492 116.190 115.700 -0.003 0.000 2.387 156 S HA -0.140 4.330 4.470 0.001 0.000 0.230 156 S C 1.487 176.167 174.600 0.134 0.000 1.035 156 S CA 1.751 60.017 58.200 0.111 0.000 1.014 156 S CB -0.802 62.520 63.200 0.204 0.000 0.836 156 S HN 0.773 nan 8.310 nan 0.000 0.466 157 D N 1.286 121.758 120.400 0.120 0.000 2.178 157 D HA -0.077 4.563 4.640 0.001 0.000 0.201 157 D C 1.569 177.931 176.300 0.103 0.000 0.980 157 D CA 0.926 55.033 54.000 0.179 0.000 0.842 157 D CB -0.382 40.563 40.800 0.241 0.000 0.948 157 D HN 0.439 nan 8.370 nan 0.000 0.472 158 D N 0.081 120.488 120.400 0.012 0.000 2.137 158 D HA 0.010 4.650 4.640 0.001 0.000 0.202 158 D C 2.335 178.575 176.300 -0.101 0.000 0.970 158 D CA 0.300 54.279 54.000 -0.034 0.000 0.837 158 D CB 0.172 40.908 40.800 -0.107 0.000 0.981 158 D HN 0.245 nan 8.370 nan 0.000 0.475 159 I N -0.089 120.318 120.570 -0.270 0.000 2.286 159 I HA -0.207 3.963 4.170 0.001 0.000 0.245 159 I C 1.429 177.369 176.117 -0.295 0.000 1.104 159 I CA 1.056 62.095 61.300 -0.435 0.000 1.397 159 I CB 0.033 37.576 38.000 -0.762 0.000 1.072 159 I HN -0.117 nan 8.210 nan 0.000 0.417 160 F N 0.332 120.342 119.950 0.101 0.000 2.682 160 F HA 0.350 4.877 4.527 0.000 0.000 0.308 160 F C 1.551 177.319 175.800 -0.053 0.000 1.093 160 F CA -0.652 57.385 58.000 0.063 0.000 1.244 160 F CB -0.707 38.318 39.000 0.042 0.000 1.052 160 F HN -0.172 nan 8.300 nan 0.000 0.573 161 G N -0.029 108.776 108.800 0.010 0.000 2.484 161 G HA2 -0.097 3.864 3.960 0.001 0.000 0.235 161 G HA3 -0.097 3.864 3.960 0.001 0.000 0.235 161 G C -0.750 174.073 174.900 -0.127 0.000 1.282 161 G CA -0.157 44.756 45.100 -0.311 0.000 0.857 161 G HN 0.207 nan 8.290 nan 0.000 0.571 162 Y N 2.248 122.340 120.300 -0.346 0.000 2.721 162 Y HA 0.071 4.621 4.550 0.001 0.000 0.329 162 Y C 1.455 177.402 175.900 0.078 0.000 1.211 162 Y CA 0.248 58.344 58.100 -0.007 0.000 1.512 162 Y CB 0.425 39.014 38.460 0.216 0.000 1.249 162 Y HN 0.726 nan 8.280 nan 0.000 0.549 163 K N 2.403 122.573 120.400 -0.384 0.000 3.160 163 K HA -0.250 4.070 4.320 0.001 0.000 0.280 163 K C 0.265 176.810 176.600 -0.093 0.000 1.154 163 K CA 1.000 57.091 56.287 -0.327 0.000 0.822 163 K CB -2.190 30.048 32.500 -0.437 0.000 1.239 163 K HN 0.809 nan 8.250 nan 0.000 0.489 164 T N 0.639 115.182 114.554 -0.017 0.000 2.903 164 T HA 0.124 4.474 4.350 0.001 0.000 0.314 164 T C 1.446 176.178 174.700 0.054 0.000 1.078 164 T CA 0.691 62.825 62.100 0.056 0.000 1.114 164 T CB 0.686 69.619 68.868 0.107 0.000 0.987 164 T HN 0.393 nan 8.240 nan 0.000 0.548 165 S N 3.390 119.145 115.700 0.091 0.000 2.575 165 S HA 0.117 4.587 4.470 0.001 0.000 0.215 165 S C 0.544 175.229 174.600 0.141 0.000 0.966 165 S CA -0.491 57.759 58.200 0.084 0.000 0.911 165 S CB -0.352 62.895 63.200 0.078 0.000 0.780 165 S HN 0.639 nan 8.310 nan 0.000 0.514 166 F N 3.643 123.621 119.950 0.046 0.000 2.552 166 F HA 0.391 4.919 4.527 0.001 0.000 0.342 166 F C 0.997 176.901 175.800 0.173 0.000 1.257 166 F CA -0.568 57.491 58.000 0.098 0.000 1.058 166 F CB -0.210 38.837 39.000 0.079 0.000 1.288 166 F HN 0.045 nan 8.300 nan 0.000 0.627 167 R N 3.813 124.209 120.500 -0.173 0.000 2.590 167 R HA 0.181 4.521 4.340 0.001 0.000 0.410 167 R C -0.595 175.692 176.300 -0.021 0.000 1.010 167 R CA -0.367 55.639 56.100 -0.158 0.000 1.155 167 R CB 0.643 30.871 30.300 -0.121 0.000 1.455 167 R HN 0.367 nan 8.270 nan 0.000 0.567 168 K N 1.094 121.416 120.400 -0.130 0.000 2.535 168 K HA 0.341 4.661 4.320 0.001 0.000 0.251 168 K C -1.152 175.297 176.600 -0.253 0.000 0.942 168 K CA -0.534 55.714 56.287 -0.065 0.000 0.798 168 K CB 1.448 33.919 32.500 -0.048 0.000 1.267 168 K HN -0.071 nan 8.250 nan 0.000 0.434 169 L N 5.641 126.747 121.223 -0.195 0.000 2.380 169 L HA 0.405 4.745 4.340 0.001 0.000 0.273 169 L C -1.671 175.139 176.870 -0.101 0.000 1.138 169 L CA -1.724 52.963 54.840 -0.255 0.000 0.832 169 L CB 0.467 42.393 42.059 -0.221 0.000 1.124 169 L HN 0.616 nan 8.230 nan 0.000 0.454 170 P HA 0.143 nan 4.420 nan 0.000 0.276 170 P C -0.380 176.916 177.300 -0.007 0.000 1.261 170 P CA -0.566 62.531 63.100 -0.005 0.000 0.800 170 P CB 1.097 32.808 31.700 0.018 0.000 1.066 171 Q N 0.179 119.988 119.800 0.015 0.000 2.096 171 Q HA 0.012 4.352 4.340 0.001 0.000 0.197 171 Q C 0.553 176.571 176.000 0.030 0.000 0.964 171 Q CA 1.637 57.453 55.803 0.021 0.000 0.838 171 Q CB -0.233 28.523 28.738 0.029 0.000 0.906 171 Q HN 0.687 nan 8.270 nan 0.000 0.444 172 D N -1.689 118.738 120.400 0.045 0.000 2.602 172 D HA 0.397 5.037 4.640 0.001 0.000 0.236 172 D C -0.956 175.374 176.300 0.051 0.000 1.209 172 D CA -0.642 53.395 54.000 0.061 0.000 0.831 172 D CB 1.549 42.431 40.800 0.137 0.000 1.478 172 D HN -0.004 nan 8.370 nan 0.000 0.438 173 M N 1.569 121.196 119.600 0.045 0.000 2.378 173 M HA 0.482 4.962 4.480 0.001 0.000 0.289 173 M C -2.133 174.183 176.300 0.026 0.000 1.136 173 M CA -0.724 54.560 55.300 -0.028 0.000 0.917 173 M CB 2.164 34.667 32.600 -0.161 0.000 1.669 173 M HN 0.256 nan 8.290 nan 0.000 0.461 174 V N 5.564 125.471 119.914 -0.012 0.000 2.435 174 V HA 0.530 4.651 4.120 0.001 0.000 0.290 174 V C -0.514 175.531 176.094 -0.082 0.000 1.030 174 V CA -0.472 61.822 62.300 -0.011 0.000 0.881 174 V CB 1.833 33.642 31.823 -0.022 0.000 0.983 174 V HN 0.770 nan 8.190 nan 0.000 0.445 175 I N 5.830 126.352 120.570 -0.079 0.000 2.378 175 I HA 0.455 4.625 4.170 0.001 0.000 0.291 175 I C -0.372 175.688 176.117 -0.096 0.000 0.992 175 I CA -0.213 61.029 61.300 -0.096 0.000 1.154 175 I CB 1.716 39.668 38.000 -0.080 0.000 1.315 175 I HN 0.426 nan 8.210 nan 0.000 0.448 176 I N 6.302 126.816 120.570 -0.093 0.000 2.306 176 I HA 0.587 4.757 4.170 0.001 0.000 0.288 176 I C 0.392 176.467 176.117 -0.070 0.000 1.036 176 I CA -0.188 61.061 61.300 -0.086 0.000 1.221 176 I CB 0.803 38.759 38.000 -0.073 0.000 1.385 176 I HN 0.803 nan 8.210 nan 0.000 0.472 177 G N 4.304 113.062 108.800 -0.070 0.000 3.326 177 G HA2 0.135 4.095 3.960 0.001 0.000 0.681 177 G HA3 0.135 4.095 3.960 0.001 0.000 0.681 177 G C -0.269 174.606 174.900 -0.040 0.000 1.255 177 G CA -0.354 44.719 45.100 -0.045 0.000 0.976 177 G HN 0.795 nan 8.290 nan 0.000 0.563 178 A N 1.484 124.297 122.820 -0.011 0.000 2.577 178 A HA 0.736 5.056 4.320 0.001 0.000 0.280 178 A C 1.525 179.153 177.584 0.073 0.000 1.331 178 A CA 1.224 53.273 52.037 0.019 0.000 0.935 178 A CB -0.210 18.809 19.000 0.032 0.000 1.082 178 A HN 2.042 nan 8.150 nan 0.000 0.525 179 G N -1.125 107.709 108.800 0.057 0.000 2.553 179 G HA2 0.282 4.242 3.960 0.001 0.000 0.278 179 G HA3 0.282 4.242 3.960 0.001 0.000 0.278 179 G C 0.719 175.681 174.900 0.103 0.000 1.349 179 G CA 0.158 45.316 45.100 0.097 0.000 1.037 179 G HN 0.633 nan 8.290 nan 0.000 0.508 180 Y N -1.396 118.960 120.300 0.093 0.000 2.242 180 Y HA 0.020 4.570 4.550 0.000 0.000 0.291 180 Y C 2.292 178.258 175.900 0.111 0.000 1.137 180 Y CA 0.788 58.953 58.100 0.107 0.000 1.181 180 Y CB -0.280 38.263 38.460 0.138 0.000 0.989 180 Y HN 0.119 nan 8.280 nan 0.000 0.527 181 I N 1.569 121.859 120.570 -0.466 0.000 2.252 181 I HA -0.160 4.011 4.170 0.001 0.000 0.245 181 I C 2.671 178.762 176.117 -0.044 0.000 1.102 181 I CA 1.571 62.713 61.300 -0.264 0.000 1.385 181 I CB -1.777 36.025 38.000 -0.331 0.000 1.064 181 I HN 0.521 nan 8.210 nan 0.000 0.414 182 G N 1.007 109.775 108.800 -0.052 0.000 2.418 182 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 182 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 182 G C 1.829 176.746 174.900 0.029 0.000 1.158 182 G CA 0.348 45.442 45.100 -0.009 0.000 0.771 182 G HN 0.287 nan 8.290 nan 0.000 0.545 183 L N -0.046 121.205 121.223 0.047 0.000 2.056 183 L HA -0.019 4.321 4.340 0.001 0.000 0.207 183 L C 2.901 179.821 176.870 0.083 0.000 1.078 183 L CA 1.084 55.960 54.840 0.060 0.000 0.749 183 L CB -0.469 41.636 42.059 0.078 0.000 0.901 183 L HN 0.315 nan 8.230 nan 0.000 0.433 184 E N 0.483 120.752 120.200 0.116 0.000 2.058 184 E HA -0.250 4.100 4.350 0.001 0.000 0.194 184 E C 2.245 178.936 176.600 0.152 0.000 0.997 184 E CA 1.425 57.909 56.400 0.140 0.000 0.801 184 E CB -0.146 29.660 29.700 0.178 0.000 0.746 184 E HN 0.454 nan 8.360 nan 0.000 0.450 185 I N 1.080 121.769 120.570 0.199 0.000 2.226 185 I HA -0.282 3.889 4.170 0.001 0.000 0.245 185 I C 2.560 178.856 176.117 0.299 0.000 1.100 185 I CA 0.970 62.463 61.300 0.322 0.000 1.374 185 I CB -0.315 37.857 38.000 0.288 0.000 1.057 185 I HN 0.094 nan 8.210 nan 0.000 0.413 186 A N -0.173 122.734 122.820 0.145 0.000 1.908 186 A HA -0.223 4.097 4.320 0.001 0.000 0.218 186 A C 2.486 180.103 177.584 0.054 0.000 1.181 186 A CA 2.288 54.373 52.037 0.079 0.000 0.627 186 A CB -0.768 18.237 19.000 0.009 0.000 0.818 186 A HN 0.373 nan 8.150 nan 0.000 0.445 187 S N -0.404 115.317 115.700 0.036 0.000 2.348 187 S HA -0.116 4.354 4.470 0.001 0.000 0.221 187 S C 1.839 176.401 174.600 -0.064 0.000 1.033 187 S CA 1.500 59.688 58.200 -0.020 0.000 1.010 187 S CB -0.342 62.854 63.200 -0.007 0.000 0.891 187 S HN 0.450 nan 8.310 nan 0.000 0.442 188 I N 0.698 121.229 120.570 -0.065 0.000 2.202 188 I HA -0.046 4.125 4.170 0.001 0.000 0.242 188 I C 1.891 177.842 176.117 -0.277 0.000 1.091 188 I CA 1.124 62.309 61.300 -0.191 0.000 1.368 188 I CB -1.614 36.243 38.000 -0.237 0.000 1.058 188 I HN 0.219 nan 8.210 nan 0.000 0.410 189 F N 0.855 120.786 119.950 -0.032 0.000 2.186 189 F HA -0.084 4.443 4.527 0.000 0.000 0.299 189 F C 2.680 178.420 175.800 -0.100 0.000 1.090 189 F CA 1.131 59.084 58.000 -0.079 0.000 1.307 189 F CB -0.667 38.283 39.000 -0.083 0.000 1.019 189 F HN 0.030 nan 8.300 nan 0.000 0.489 190 R N 0.546 121.074 120.500 0.046 0.000 2.105 190 R HA -0.199 4.142 4.340 0.001 0.000 0.239 190 R C 2.082 178.318 176.300 -0.106 0.000 1.135 190 R CA 1.393 57.468 56.100 -0.040 0.000 0.967 190 R CB -0.735 29.521 30.300 -0.073 0.000 0.861 190 R HN 0.307 nan 8.270 nan 0.000 0.442 191 L N 0.510 121.632 121.223 -0.169 0.000 2.291 191 L HA 0.016 4.356 4.340 0.001 0.000 0.214 191 L C 1.901 178.688 176.870 -0.138 0.000 1.120 191 L CA 1.373 56.049 54.840 -0.274 0.000 0.799 191 L CB -0.022 41.824 42.059 -0.355 0.000 0.925 191 L HN 0.201 nan 8.230 nan 0.000 0.446 192 M N -1.834 117.720 119.600 -0.076 0.000 2.494 192 M HA 0.244 4.724 4.480 0.001 0.000 0.232 192 M C 1.168 177.474 176.300 0.009 0.000 1.137 192 M CA 0.665 55.954 55.300 -0.018 0.000 1.012 192 M CB 0.263 32.836 32.600 -0.045 0.000 1.567 192 M HN 0.350 nan 8.290 nan 0.000 0.486 193 G N 0.234 109.037 108.800 0.004 0.000 2.179 193 G HA2 -0.176 3.784 3.960 0.001 0.000 0.220 193 G HA3 -0.176 3.784 3.960 0.001 0.000 0.220 193 G C -0.043 174.864 174.900 0.012 0.000 0.990 193 G CA -0.409 44.701 45.100 0.017 0.000 0.646 193 G HN 0.274 nan 8.290 nan 0.000 0.517 194 V N 1.938 121.863 119.914 0.017 0.000 2.546 194 V HA 0.454 4.574 4.120 0.001 0.000 0.284 194 V C 0.616 176.699 176.094 -0.019 0.000 1.050 194 V CA -0.572 61.735 62.300 0.011 0.000 0.981 194 V CB 1.779 33.624 31.823 0.038 0.000 0.990 194 V HN 0.313 nan 8.190 nan 0.000 0.474 195 Q N 3.223 123.007 119.800 -0.027 0.000 2.295 195 Q HA 0.339 4.679 4.340 0.001 0.000 0.259 195 Q C 0.115 176.001 176.000 -0.190 0.000 0.976 195 Q CA 0.006 55.757 55.803 -0.086 0.000 0.923 195 Q CB 1.582 30.323 28.738 0.005 0.000 1.185 195 Q HN 1.005 nan 8.270 nan 0.000 0.410 196 T N 0.455 114.792 114.554 -0.361 0.000 2.887 196 T HA 0.598 4.948 4.350 0.001 0.000 0.288 196 T C -0.448 173.826 174.700 -0.710 0.000 1.021 196 T CA -0.799 61.088 62.100 -0.355 0.000 1.000 196 T CB 1.521 70.292 68.868 -0.161 0.000 1.034 196 T HN 0.458 nan 8.240 nan 0.000 0.467 197 H N 1.746 120.775 119.070 -0.069 0.000 2.667 197 H HA 0.485 5.041 4.556 0.000 0.000 0.353 197 H C -0.745 174.506 175.328 -0.128 0.000 1.072 197 H CA -0.667 55.324 56.048 -0.096 0.000 1.214 197 H CB 1.828 31.537 29.762 -0.090 0.000 1.600 197 H HN 0.572 nan 8.280 nan 0.000 0.527 198 I N 4.045 124.565 120.570 -0.083 0.000 2.412 198 I HA 0.232 4.402 4.170 0.001 0.000 0.296 198 I C -0.213 175.778 176.117 -0.209 0.000 0.987 198 I CA -0.782 60.434 61.300 -0.139 0.000 1.180 198 I CB 1.608 39.511 38.000 -0.161 0.000 1.340 198 I HN 0.298 nan 8.210 nan 0.000 0.455 199 I N 4.679 125.121 120.570 -0.213 0.000 2.418 199 I HA 0.403 4.574 4.170 0.001 0.000 0.287 199 I C -0.425 175.572 176.117 -0.201 0.000 1.008 199 I CA -0.668 60.466 61.300 -0.277 0.000 1.104 199 I CB 1.438 39.235 38.000 -0.337 0.000 1.264 199 I HN 0.531 nan 8.210 nan 0.000 0.438 200 E N 5.464 125.550 120.200 -0.190 0.000 2.210 200 E HA 0.378 4.728 4.350 0.001 0.000 0.266 200 E C 0.511 177.115 176.600 0.006 0.000 0.883 200 E CA -0.575 55.784 56.400 -0.068 0.000 0.761 200 E CB 1.819 31.507 29.700 -0.020 0.000 1.156 200 E HN 0.612 nan 8.360 nan 0.000 0.412 201 M N 3.792 123.405 119.600 0.021 0.000 2.082 201 M HA -0.087 4.394 4.480 0.001 0.000 0.258 201 M C -0.007 176.339 176.300 0.077 0.000 1.071 201 M CA 1.558 56.883 55.300 0.042 0.000 1.103 201 M CB -0.015 32.602 32.600 0.030 0.000 1.307 201 M HN 0.588 nan 8.290 nan 0.000 0.409 202 L N 0.571 121.850 121.223 0.094 0.000 2.482 202 L HA 0.012 4.352 4.340 0.001 0.000 0.242 202 L C 1.383 178.329 176.870 0.128 0.000 1.210 202 L CA -0.242 54.650 54.840 0.086 0.000 0.819 202 L CB -0.074 42.024 42.059 0.065 0.000 1.203 202 L HN 0.379 nan 8.230 nan 0.000 0.495 203 D N -1.121 119.292 120.400 0.021 0.000 2.355 203 D HA 0.033 4.673 4.640 0.001 0.000 0.218 203 D C 0.560 176.587 176.300 -0.456 0.000 1.004 203 D CA 0.430 54.363 54.000 -0.113 0.000 0.880 203 D CB 0.049 40.778 40.800 -0.119 0.000 0.911 203 D HN 0.436 nan 8.370 nan 0.000 0.528 204 R N -0.041 120.293 120.500 -0.277 0.000 2.668 204 R HA 0.778 5.118 4.340 0.001 0.000 0.272 204 R C -0.554 175.788 176.300 0.071 0.000 1.019 204 R CA -0.328 55.565 56.100 -0.344 0.000 0.894 204 R CB 0.603 30.781 30.300 -0.204 0.000 1.228 204 R HN 0.263 nan 8.270 nan 0.000 0.460 205 A N 0.596 123.523 122.820 0.178 0.000 2.272 205 A HA 0.695 5.015 4.320 0.001 0.000 0.275 205 A C 0.541 178.185 177.584 0.100 0.000 1.096 205 A CA 0.013 52.190 52.037 0.232 0.000 0.822 205 A CB 0.074 19.223 19.000 0.249 0.000 1.088 205 A HN 1.791 nan 8.150 nan 0.000 0.495 206 L N 0.101 121.388 121.223 0.107 0.000 3.844 206 L HA -0.191 4.149 4.340 0.001 0.000 0.580 206 L C 0.807 177.708 176.870 0.051 0.000 1.156 206 L CA -0.461 54.435 54.840 0.092 0.000 0.848 206 L CB -1.363 40.730 42.059 0.057 0.000 1.283 206 L HN 0.638 nan 8.230 nan 0.000 0.803 207 I N 0.211 120.821 120.570 0.067 0.000 2.394 207 I HA -0.177 3.994 4.170 0.001 0.000 0.251 207 I C 2.551 178.691 176.117 0.039 0.000 1.136 207 I CA 2.216 63.538 61.300 0.037 0.000 1.425 207 I CB -1.006 37.020 38.000 0.043 0.000 1.079 207 I HN 0.770 nan 8.210 nan 0.000 0.425 208 T N -0.212 114.394 114.554 0.086 0.000 2.946 208 T HA -0.154 4.196 4.350 0.001 0.000 0.271 208 T C 0.855 175.594 174.700 0.066 0.000 1.104 208 T CA 0.457 62.619 62.100 0.103 0.000 1.114 208 T CB -0.452 68.522 68.868 0.178 0.000 0.867 208 T HN 0.086 nan 8.240 nan 0.000 0.513 209 L N 1.777 122.995 121.223 -0.009 0.000 2.277 209 L HA 0.655 4.995 4.340 0.001 0.000 0.284 209 L C 1.019 177.796 176.870 -0.156 0.000 1.028 209 L CA -0.344 54.404 54.840 -0.154 0.000 0.835 209 L CB 0.537 42.436 42.059 -0.267 0.000 1.215 209 L HN 0.270 nan 8.230 nan 0.000 0.425 210 E N 2.512 122.626 120.200 -0.144 0.000 2.472 210 E HA -0.105 4.245 4.350 0.001 0.000 0.200 210 E C 0.318 176.833 176.600 -0.143 0.000 1.046 210 E CA 1.087 57.419 56.400 -0.113 0.000 0.871 210 E CB -0.267 29.385 29.700 -0.081 0.000 0.806 210 E HN 0.727 nan 8.360 nan 0.000 0.533 211 D N -0.041 120.231 120.400 -0.212 0.000 2.485 211 D HA 0.163 4.804 4.640 0.001 0.000 0.221 211 D C 0.671 176.831 176.300 -0.234 0.000 1.112 211 D CA -0.211 53.651 54.000 -0.230 0.000 0.911 211 D CB 0.776 41.384 40.800 -0.320 0.000 1.019 211 D HN 0.325 nan 8.370 nan 0.000 0.516 212 Q N 1.182 120.880 119.800 -0.169 0.000 2.181 212 Q HA -0.169 4.171 4.340 0.001 0.000 0.205 212 Q C 1.431 177.337 176.000 -0.157 0.000 0.980 212 Q CA 1.014 56.725 55.803 -0.152 0.000 0.862 212 Q CB 0.245 28.911 28.738 -0.121 0.000 0.905 212 Q HN 0.595 nan 8.270 nan 0.000 0.429 213 D N 0.689 120.995 120.400 -0.156 0.000 2.178 213 D HA -0.155 4.485 4.640 0.001 0.000 0.201 213 D C 1.724 177.898 176.300 -0.209 0.000 0.980 213 D CA 0.824 54.745 54.000 -0.132 0.000 0.842 213 D CB 0.062 40.811 40.800 -0.086 0.000 0.948 213 D HN 0.283 nan 8.370 nan 0.000 0.472 214 I N 0.288 120.628 120.570 -0.384 0.000 2.333 214 I HA -0.180 3.991 4.170 0.001 0.000 0.246 214 I C 2.606 178.480 176.117 -0.404 0.000 1.106 214 I CA 0.252 61.156 61.300 -0.660 0.000 1.411 214 I CB -0.077 37.296 38.000 -1.044 0.000 1.082 214 I HN -0.094 nan 8.210 nan 0.000 0.420 215 V N 1.479 121.222 119.914 -0.284 0.000 2.295 215 V HA -0.261 3.859 4.120 0.001 0.000 0.246 215 V C 2.183 178.220 176.094 -0.095 0.000 1.049 215 V CA 1.874 64.076 62.300 -0.163 0.000 1.024 215 V CB -0.860 30.888 31.823 -0.124 0.000 0.648 215 V HN 0.448 nan 8.190 nan 0.000 0.447 216 N N 0.214 118.857 118.700 -0.094 0.000 2.149 216 N HA -0.144 4.596 4.740 0.001 0.000 0.188 216 N C 1.904 177.405 175.510 -0.014 0.000 1.019 216 N CA 1.988 55.012 53.050 -0.043 0.000 0.857 216 N CB -0.684 37.776 38.487 -0.045 0.000 0.997 216 N HN 0.481 nan 8.380 nan 0.000 0.426 217 T N 1.729 116.269 114.554 -0.024 0.000 2.746 217 T HA -0.102 4.248 4.350 0.001 0.000 0.267 217 T C 1.993 176.724 174.700 0.051 0.000 1.039 217 T CA 0.617 62.743 62.100 0.043 0.000 1.142 217 T CB -0.358 68.581 68.868 0.118 0.000 0.866 217 T HN 0.092 nan 8.240 nan 0.000 0.444 218 L N 0.985 122.218 121.223 0.017 0.000 2.046 218 L HA 0.050 4.390 4.340 0.001 0.000 0.208 218 L C 2.159 179.051 176.870 0.038 0.000 1.077 218 L CA 1.553 56.415 54.840 0.036 0.000 0.747 218 L CB -0.675 41.391 42.059 0.013 0.000 0.896 218 L HN 0.246 nan 8.230 nan 0.000 0.432 219 L N -1.148 120.095 121.223 0.034 0.000 2.131 219 L HA -0.180 4.160 4.340 0.001 0.000 0.210 219 L C 2.367 179.264 176.870 0.045 0.000 1.092 219 L CA 1.317 56.186 54.840 0.049 0.000 0.759 219 L CB -0.705 41.399 42.059 0.075 0.000 0.903 219 L HN 0.274 nan 8.230 nan 0.000 0.435 220 S N -0.089 115.637 115.700 0.043 0.000 2.447 220 S HA -0.044 4.426 4.470 0.001 0.000 0.233 220 S C 1.872 176.498 174.600 0.043 0.000 1.006 220 S CA 0.985 59.210 58.200 0.043 0.000 0.957 220 S CB -0.081 63.145 63.200 0.044 0.000 0.773 220 S HN 0.341 nan 8.310 nan 0.000 0.507 221 I N 0.640 121.238 120.570 0.047 0.000 2.585 221 I HA 0.008 4.178 4.170 0.001 0.000 0.254 221 I C 1.898 178.035 176.117 0.033 0.000 1.129 221 I CA 0.646 61.974 61.300 0.046 0.000 1.455 221 I CB -0.141 37.894 38.000 0.059 0.000 1.111 221 I HN 0.201 nan 8.210 nan 0.000 0.433 222 L N 0.465 121.705 121.223 0.028 0.000 2.044 222 L HA -0.091 4.250 4.340 0.001 0.000 0.205 222 L C 0.667 177.538 176.870 0.003 0.000 1.075 222 L CA 0.831 55.678 54.840 0.011 0.000 0.747 222 L CB -0.400 41.667 42.059 0.013 0.000 0.903 222 L HN 0.177 nan 8.230 nan 0.000 0.435 223 K N 0.536 120.943 120.400 0.012 0.000 3.150 223 K HA -0.168 4.152 4.320 0.001 0.000 0.267 223 K C -0.470 176.124 176.600 -0.011 0.000 1.028 223 K CA 0.093 56.385 56.287 0.009 0.000 0.753 223 K CB -1.828 30.678 32.500 0.011 0.000 1.288 223 K HN 0.205 nan 8.250 nan 0.000 0.473 224 L N 0.715 121.927 121.223 -0.018 0.000 2.439 224 L HA 0.173 4.513 4.340 0.001 0.000 0.261 224 L C 0.908 177.744 176.870 -0.056 0.000 1.153 224 L CA -0.790 54.022 54.840 -0.047 0.000 0.808 224 L CB 0.433 42.462 42.059 -0.049 0.000 1.126 224 L HN 0.136 nan 8.230 nan 0.000 0.460 225 N N 3.515 122.163 118.700 -0.085 0.000 2.508 225 N HA 0.291 5.031 4.740 0.001 0.000 0.253 225 N C -0.730 174.713 175.510 -0.112 0.000 1.145 225 N CA 0.210 53.217 53.050 -0.071 0.000 0.973 225 N CB 0.289 38.737 38.487 -0.064 0.000 1.305 225 N HN 0.362 nan 8.380 nan 0.000 0.506 226 I N 1.168 121.641 120.570 -0.162 0.000 2.378 226 I HA 0.262 4.432 4.170 0.001 0.000 0.291 226 I C 0.319 176.189 176.117 -0.412 0.000 0.992 226 I CA -0.723 60.367 61.300 -0.351 0.000 1.154 226 I CB 1.648 39.316 38.000 -0.553 0.000 1.315 226 I HN -0.027 nan 8.210 nan 0.000 0.448 227 K N 5.683 125.835 120.400 -0.413 0.000 2.234 227 K HA 0.530 4.851 4.320 0.001 0.000 0.277 227 K C -1.084 175.279 176.600 -0.396 0.000 1.038 227 K CA -0.346 55.746 56.287 -0.325 0.000 0.888 227 K CB 1.166 33.493 32.500 -0.288 0.000 1.091 227 K HN 0.250 nan 8.250 nan 0.000 0.467 228 F N 1.232 121.159 119.950 -0.038 0.000 2.450 228 F HA 0.239 4.767 4.527 0.001 0.000 0.328 228 F C 0.744 176.536 175.800 -0.013 0.000 1.068 228 F CA -0.812 57.172 58.000 -0.027 0.000 1.007 228 F CB 1.073 40.064 39.000 -0.015 0.000 1.251 228 F HN 0.652 nan 8.300 nan 0.000 0.492 229 N N -0.348 118.486 118.700 0.224 0.000 2.754 229 N HA -0.188 4.552 4.740 0.001 0.000 0.248 229 N C -1.139 174.430 175.510 0.100 0.000 1.093 229 N CA 0.643 53.769 53.050 0.127 0.000 0.699 229 N CB -1.117 37.436 38.487 0.110 0.000 1.016 229 N HN 0.376 nan 8.380 nan 0.000 0.552 230 S N -0.029 115.713 115.700 0.070 0.000 2.158 230 S HA 0.273 4.744 4.470 0.001 0.000 0.160 230 S C -2.496 172.132 174.600 0.047 0.000 1.693 230 S CA -0.871 57.371 58.200 0.071 0.000 1.251 230 S CB 1.362 64.519 63.200 -0.072 0.000 1.153 230 S HN 0.075 nan 8.310 nan 0.000 0.439 231 P HA 0.126 nan 4.420 nan 0.000 0.268 231 P C -0.128 177.222 177.300 0.084 0.000 1.204 231 P CA -0.143 62.990 63.100 0.055 0.000 0.768 231 P CB 0.608 32.337 31.700 0.050 0.000 0.842 232 V N 3.558 123.501 119.914 0.050 0.000 2.614 232 V HA 0.105 4.225 4.120 0.001 0.000 0.291 232 V C 1.732 177.858 176.094 0.053 0.000 1.049 232 V CA 0.854 63.194 62.300 0.067 0.000 1.038 232 V CB 0.660 32.499 31.823 0.025 0.000 0.980 232 V HN 0.779 nan 8.190 nan 0.000 0.481 233 T N 0.326 114.914 114.554 0.056 0.000 2.975 233 T HA 0.332 4.682 4.350 0.001 0.000 0.257 233 T C 0.216 174.934 174.700 0.030 0.000 1.003 233 T CA 0.063 62.183 62.100 0.033 0.000 0.932 233 T CB 0.343 69.225 68.868 0.023 0.000 1.087 233 T HN 0.682 nan 8.240 nan 0.000 0.512 234 E N 0.036 120.259 120.200 0.038 0.000 2.401 234 E HA 0.471 4.821 4.350 0.001 0.000 0.283 234 E C -2.287 174.350 176.600 0.062 0.000 1.053 234 E CA -0.757 55.671 56.400 0.047 0.000 0.842 234 E CB 2.073 31.797 29.700 0.040 0.000 1.222 234 E HN 0.034 nan 8.360 nan 0.000 0.429 235 V N 3.911 123.883 119.914 0.097 0.000 2.409 235 V HA 0.477 4.598 4.120 0.001 0.000 0.291 235 V C -0.263 175.958 176.094 0.211 0.000 1.020 235 V CA -0.755 61.630 62.300 0.140 0.000 0.848 235 V CB 1.588 33.501 31.823 0.151 0.000 0.990 235 V HN 0.482 nan 8.190 nan 0.000 0.430 236 K N 3.516 124.008 120.400 0.153 0.000 2.182 236 K HA 0.479 4.799 4.320 0.001 0.000 0.262 236 K C -0.574 176.033 176.600 0.011 0.000 0.957 236 K CA -0.778 55.567 56.287 0.097 0.000 0.842 236 K CB 2.364 34.901 32.500 0.061 0.000 1.099 236 K HN 0.578 nan 8.250 nan 0.000 0.438 237 K N 4.549 124.782 120.400 -0.278 0.000 2.263 237 K HA 0.237 4.558 4.320 0.001 0.000 0.272 237 K C 0.704 177.082 176.600 -0.369 0.000 1.033 237 K CA -0.218 55.746 56.287 -0.538 0.000 0.884 237 K CB 0.666 32.505 32.500 -1.102 0.000 1.107 237 K HN 0.508 nan 8.250 nan 0.000 0.460 238 I N 3.531 123.898 120.570 -0.338 0.000 2.270 238 I HA -0.107 4.063 4.170 0.001 0.000 0.239 238 I C 0.860 176.831 176.117 -0.242 0.000 1.080 238 I CA 0.914 62.084 61.300 -0.216 0.000 1.383 238 I CB 0.000 37.905 38.000 -0.159 0.000 1.097 238 I HN 0.650 nan 8.210 nan 0.000 0.420 239 K N -0.383 119.824 120.400 -0.320 0.000 2.499 239 K HA 0.256 4.576 4.320 0.001 0.000 0.284 239 K C -1.497 174.911 176.600 -0.321 0.000 1.039 239 K CA -0.832 55.306 56.287 -0.248 0.000 0.873 239 K CB 0.858 33.263 32.500 -0.159 0.000 1.545 239 K HN -0.315 nan 8.250 nan 0.000 0.402 240 D N 1.245 121.535 120.400 -0.182 0.000 2.450 240 D HA 0.092 4.732 4.640 0.001 0.000 0.247 240 D C -0.276 175.952 176.300 -0.120 0.000 1.162 240 D CA 1.546 55.474 54.000 -0.120 0.000 0.879 240 D CB 0.425 41.207 40.800 -0.029 0.000 1.163 240 D HN 0.748 nan 8.370 nan 0.000 0.472 241 D N 0.992 121.345 120.400 -0.078 0.000 3.099 241 D HA -0.158 4.483 4.640 0.001 0.000 0.213 241 D C -0.942 175.321 176.300 -0.061 0.000 1.121 241 D CA 0.867 54.886 54.000 0.033 0.000 0.951 241 D CB -0.216 40.606 40.800 0.035 0.000 1.102 241 D HN 0.319 nan 8.370 nan 0.000 0.423 242 E N 0.216 120.198 120.200 -0.363 0.000 2.302 242 E HA 0.381 4.731 4.350 0.001 0.000 0.263 242 E C -0.897 175.371 176.600 -0.552 0.000 0.897 242 E CA -0.432 55.802 56.400 -0.276 0.000 0.809 242 E CB 1.081 30.658 29.700 -0.206 0.000 1.270 242 E HN 0.245 nan 8.360 nan 0.000 0.410 243 Y N 0.089 120.410 120.300 0.035 0.000 2.605 243 Y HA 0.443 4.993 4.550 0.000 0.000 0.343 243 Y C 0.205 176.173 175.900 0.112 0.000 1.036 243 Y CA -0.956 57.159 58.100 0.024 0.000 1.065 243 Y CB 2.235 40.690 38.460 -0.009 0.000 1.288 243 Y HN 0.298 nan 8.280 nan 0.000 0.481 244 E N 1.035 121.366 120.200 0.218 0.000 2.224 244 E HA 0.629 4.979 4.350 0.001 0.000 0.265 244 E C -1.995 174.621 176.600 0.028 0.000 0.878 244 E CA -0.651 55.781 56.400 0.053 0.000 0.759 244 E CB 1.947 31.646 29.700 -0.001 0.000 1.164 244 E HN 0.452 nan 8.360 nan 0.000 0.414 245 V N 6.134 126.033 119.914 -0.025 0.000 2.384 245 V HA 0.421 4.541 4.120 0.001 0.000 0.287 245 V C -0.046 176.063 176.094 0.025 0.000 1.020 245 V CA -0.550 61.761 62.300 0.018 0.000 0.850 245 V CB 1.288 33.121 31.823 0.018 0.000 0.987 245 V HN 0.611 nan 8.190 nan 0.000 0.436 246 I N 6.331 126.923 120.570 0.037 0.000 2.412 246 I HA 0.621 4.791 4.170 0.001 0.000 0.296 246 I C -0.751 175.427 176.117 0.102 0.000 0.987 246 I CA -0.704 60.596 61.300 0.001 0.000 1.180 246 I CB 1.529 39.503 38.000 -0.043 0.000 1.340 246 I HN 0.770 nan 8.210 nan 0.000 0.455 247 Y N 2.271 122.533 120.300 -0.063 0.000 2.581 247 Y HA 0.675 5.226 4.550 0.000 0.000 0.337 247 Y C -0.856 175.023 175.900 -0.036 0.000 1.108 247 Y CA -1.087 56.986 58.100 -0.045 0.000 1.033 247 Y CB 0.834 39.266 38.460 -0.048 0.000 1.318 247 Y HN 0.463 nan 8.280 nan 0.000 0.459 248 S N 1.180 116.947 115.700 0.113 0.000 2.672 248 S HA 0.703 5.173 4.470 0.001 0.000 0.276 248 S C -0.070 174.616 174.600 0.144 0.000 1.207 248 S CA -0.249 57.977 58.200 0.043 0.000 1.002 248 S CB 1.462 64.686 63.200 0.039 0.000 0.998 248 S HN 0.949 nan 8.310 nan 0.000 0.542 249 T N -2.565 112.036 114.554 0.078 0.000 2.905 249 T HA 0.680 5.031 4.350 0.001 0.000 0.283 249 T C 1.180 175.923 174.700 0.072 0.000 1.031 249 T CA -0.383 61.785 62.100 0.114 0.000 1.002 249 T CB 0.720 69.650 68.868 0.103 0.000 1.200 249 T HN 0.548 nan 8.240 nan 0.000 0.560 250 K N -0.719 119.725 120.400 0.073 0.000 2.360 250 K HA 0.049 4.370 4.320 0.001 0.000 0.201 250 K C 1.956 178.577 176.600 0.034 0.000 1.046 250 K CA 2.368 58.686 56.287 0.052 0.000 0.940 250 K CB -1.982 30.550 32.500 0.054 0.000 0.748 250 K HN 0.881 nan 8.250 nan 0.000 0.465 251 D N -1.980 118.438 120.400 0.030 0.000 2.216 251 D HA 0.321 4.962 4.640 0.001 0.000 0.208 251 D C 1.790 178.096 176.300 0.010 0.000 0.960 251 D CA 1.442 55.452 54.000 0.016 0.000 0.861 251 D CB -0.156 40.651 40.800 0.012 0.000 0.985 251 D HN 1.149 nan 8.370 nan 0.000 0.493 252 G N -0.738 108.068 108.800 0.009 0.000 2.255 252 G HA2 -0.036 3.925 3.960 0.001 0.000 0.196 252 G HA3 -0.036 3.925 3.960 0.001 0.000 0.196 252 G C 0.643 175.533 174.900 -0.017 0.000 0.998 252 G CA 0.485 45.585 45.100 0.000 0.000 0.656 252 G HN 1.254 nan 8.290 nan 0.000 0.490 253 S N 0.988 116.673 115.700 -0.026 0.000 2.505 253 S HA 0.647 5.117 4.470 0.001 0.000 0.276 253 S C 0.465 175.007 174.600 -0.098 0.000 1.274 253 S CA 0.521 58.690 58.200 -0.053 0.000 1.053 253 S CB 1.553 64.724 63.200 -0.049 0.000 0.919 253 S HN 1.348 nan 8.310 nan 0.000 0.490 254 K N 2.466 122.798 120.400 -0.114 0.000 2.414 254 K HA 0.403 4.724 4.320 0.001 0.000 0.272 254 K C 0.010 176.440 176.600 -0.284 0.000 0.993 254 K CA 0.053 56.230 56.287 -0.183 0.000 0.964 254 K CB 0.053 32.474 32.500 -0.131 0.000 0.925 254 K HN 0.803 nan 8.250 nan 0.000 0.487 255 K N -0.360 119.737 120.400 -0.505 0.000 2.522 255 K HA 0.638 4.958 4.320 0.001 0.000 0.275 255 K C -1.244 174.954 176.600 -0.670 0.000 1.006 255 K CA -0.725 55.195 56.287 -0.611 0.000 0.890 255 K CB 2.470 34.516 32.500 -0.757 0.000 1.475 255 K HN 0.586 nan 8.250 nan 0.000 0.441 256 S N 0.725 116.163 115.700 -0.436 0.000 2.540 256 S HA 0.687 5.158 4.470 0.001 0.000 0.275 256 S C -1.769 172.684 174.600 -0.245 0.000 1.123 256 S CA -0.697 57.305 58.200 -0.330 0.000 0.907 256 S CB 0.917 63.883 63.200 -0.390 0.000 1.081 256 S HN 0.506 nan 8.310 nan 0.000 0.476 257 I N 3.270 123.700 120.570 -0.234 0.000 2.569 257 I HA 0.597 4.768 4.170 0.001 0.000 0.290 257 I C -1.845 174.097 176.117 -0.292 0.000 1.088 257 I CA -0.821 60.356 61.300 -0.206 0.000 1.047 257 I CB 0.956 38.915 38.000 -0.068 0.000 1.237 257 I HN 0.560 nan 8.210 nan 0.000 0.421 258 F N 5.183 125.123 119.950 -0.017 0.000 2.399 258 F HA 0.693 5.220 4.527 0.001 0.000 0.334 258 F C 0.587 176.386 175.800 -0.002 0.000 1.097 258 F CA -0.235 57.764 58.000 -0.002 0.000 1.076 258 F CB 1.916 40.909 39.000 -0.012 0.000 1.162 258 F HN 0.365 nan 8.300 nan 0.000 0.495 259 T N 0.922 115.622 114.554 0.243 0.000 2.792 259 T HA 0.267 4.617 4.350 0.001 0.000 0.303 259 T C 0.252 175.082 174.700 0.217 0.000 1.310 259 T CA -0.650 61.554 62.100 0.174 0.000 1.007 259 T CB 1.140 70.075 68.868 0.111 0.000 1.335 259 T HN 0.606 nan 8.240 nan 0.000 0.504 260 N N 0.564 119.366 118.700 0.170 0.000 2.424 260 N HA 0.231 4.971 4.740 0.001 0.000 0.178 260 N C -0.323 175.353 175.510 0.276 0.000 1.060 260 N CA 0.005 53.173 53.050 0.197 0.000 0.901 260 N CB 0.479 39.031 38.487 0.108 0.000 0.979 260 N HN 0.386 nan 8.380 nan 0.000 0.451 261 S N -0.025 115.747 115.700 0.119 0.000 2.563 261 S HA 0.371 4.842 4.470 0.001 0.000 0.279 261 S C -1.830 172.639 174.600 -0.220 0.000 1.155 261 S CA -0.747 57.393 58.200 -0.101 0.000 0.928 261 S CB 0.797 63.956 63.200 -0.069 0.000 1.107 261 S HN -0.172 nan 8.310 nan 0.000 0.462 262 V N 4.449 124.132 119.914 -0.385 0.000 2.487 262 V HA 0.669 4.789 4.120 0.001 0.000 0.298 262 V C -0.485 175.448 176.094 -0.269 0.000 1.028 262 V CA -0.668 61.461 62.300 -0.286 0.000 0.860 262 V CB 1.715 33.367 31.823 -0.285 0.000 0.991 262 V HN 0.723 nan 8.190 nan 0.000 0.427 263 V N 5.686 125.469 119.914 -0.217 0.000 2.448 263 V HA 0.427 4.547 4.120 0.001 0.000 0.295 263 V C -0.449 175.558 176.094 -0.146 0.000 1.025 263 V CA -0.604 61.569 62.300 -0.212 0.000 0.859 263 V CB 1.792 33.473 31.823 -0.237 0.000 0.988 263 V HN 0.677 nan 8.190 nan 0.000 0.431 264 L N 5.365 126.513 121.223 -0.125 0.000 2.261 264 L HA 0.687 5.027 4.340 0.001 0.000 0.289 264 L C 0.625 177.451 176.870 -0.075 0.000 1.059 264 L CA 0.201 54.989 54.840 -0.088 0.000 0.816 264 L CB 1.030 43.046 42.059 -0.072 0.000 1.191 264 L HN 0.725 nan 8.230 nan 0.000 0.431 265 A N 5.312 128.091 122.820 -0.069 0.000 3.219 265 A HA 0.783 5.103 4.320 0.001 0.000 0.314 265 A C 0.474 178.021 177.584 -0.062 0.000 1.081 265 A CA -0.007 51.990 52.037 -0.067 0.000 0.995 265 A CB -0.327 18.633 19.000 -0.067 0.000 1.067 265 A HN 0.817 nan 8.150 nan 0.000 0.533 266 A N -0.002 122.789 122.820 -0.049 0.000 2.280 266 A HA 0.674 4.994 4.320 0.001 0.000 0.268 266 A C 0.986 178.549 177.584 -0.035 0.000 1.111 266 A CA 0.216 52.233 52.037 -0.033 0.000 0.814 266 A CB -0.182 18.804 19.000 -0.024 0.000 1.093 266 A HN 1.201 nan 8.150 nan 0.000 0.498 267 G N -0.571 108.222 108.800 -0.012 0.000 2.594 267 G HA2 0.442 4.403 3.960 0.001 0.000 0.243 267 G HA3 0.442 4.403 3.960 0.001 0.000 0.243 267 G C 0.123 175.025 174.900 0.003 0.000 1.229 267 G CA -0.541 44.561 45.100 0.004 0.000 0.843 267 G HN 0.792 nan 8.290 nan 0.000 0.578 268 R N -0.420 120.091 120.500 0.018 0.000 2.543 268 R HA 0.719 5.060 4.340 0.001 0.000 0.268 268 R C 0.454 176.763 176.300 0.016 0.000 1.067 268 R CA -0.458 55.654 56.100 0.021 0.000 1.142 268 R CB 0.601 30.924 30.300 0.038 0.000 1.110 268 R HN 0.627 nan 8.270 nan 0.000 0.549 269 R N 1.813 122.319 120.500 0.010 0.000 2.686 269 R HA 0.402 4.742 4.340 0.001 0.000 0.286 269 R C -2.744 173.556 176.300 -0.000 0.000 0.969 269 R CA -2.197 53.905 56.100 0.003 0.000 0.898 269 R CB 0.286 30.585 30.300 -0.002 0.000 1.183 269 R HN 0.514 nan 8.270 nan 0.000 0.456 270 P HA 0.147 nan 4.420 nan 0.000 0.267 270 P C -0.580 176.715 177.300 -0.007 0.000 1.200 270 P CA -0.109 62.986 63.100 -0.008 0.000 0.772 270 P CB 0.900 32.593 31.700 -0.012 0.000 0.855 271 V N 4.862 124.772 119.914 -0.006 0.000 2.347 271 V HA 0.228 4.348 4.120 0.001 0.000 0.280 271 V C 0.460 176.549 176.094 -0.008 0.000 1.021 271 V CA -0.579 61.715 62.300 -0.010 0.000 0.847 271 V CB 1.062 32.880 31.823 -0.008 0.000 0.990 271 V HN 0.363 nan 8.190 nan 0.000 0.444 272 I N 7.312 127.875 120.570 -0.013 0.000 2.321 272 I HA 0.429 4.599 4.170 0.001 0.000 0.291 272 I C -1.930 174.182 176.117 -0.009 0.000 0.998 272 I CA -2.660 58.636 61.300 -0.007 0.000 1.227 272 I CB 1.309 39.304 38.000 -0.008 0.000 1.368 272 I HN 0.426 nan 8.210 nan 0.000 0.466 273 P HA 0.139 nan 4.420 nan 0.000 0.271 273 P C -0.038 177.270 177.300 0.014 0.000 1.218 273 P CA -0.404 62.703 63.100 0.013 0.000 0.780 273 P CB 0.724 32.446 31.700 0.036 0.000 0.901 274 E N 0.603 120.814 120.200 0.019 0.000 2.465 274 E HA 0.171 4.521 4.350 0.001 0.000 0.260 274 E C 1.047 177.669 176.600 0.037 0.000 0.980 274 E CA 1.072 57.488 56.400 0.027 0.000 0.927 274 E CB -0.387 29.343 29.700 0.050 0.000 0.934 274 E HN 0.783 nan 8.360 nan 0.000 0.459 275 G N 2.803 111.618 108.800 0.025 0.000 2.213 275 G HA2 -0.361 3.599 3.960 0.001 0.000 0.236 275 G HA3 -0.361 3.599 3.960 0.001 0.000 0.236 275 G C 0.928 175.841 174.900 0.020 0.000 0.991 275 G CA 0.499 45.614 45.100 0.025 0.000 0.629 275 G HN 0.733 nan 8.290 nan 0.000 0.517 276 A N 0.519 123.350 122.820 0.018 0.000 1.873 276 A HA 0.157 4.477 4.320 0.001 0.000 0.215 276 A C 2.236 179.825 177.584 0.007 0.000 1.186 276 A CA 2.189 54.234 52.037 0.014 0.000 0.616 276 A CB -0.467 18.540 19.000 0.012 0.000 0.823 276 A HN 0.495 nan 8.150 nan 0.000 0.442 277 R N -0.344 120.159 120.500 0.004 0.000 2.091 277 R HA -0.149 4.191 4.340 0.001 0.000 0.238 277 R C 1.916 178.218 176.300 0.002 0.000 1.136 277 R CA 1.744 57.844 56.100 0.001 0.000 0.959 277 R CB -0.294 30.005 30.300 -0.001 0.000 0.856 277 R HN 0.523 nan 8.270 nan 0.000 0.437 278 E N 0.263 120.466 120.200 0.005 0.000 2.338 278 E HA -0.111 4.239 4.350 0.001 0.000 0.197 278 E C 1.571 178.175 176.600 0.006 0.000 1.007 278 E CA 0.791 57.194 56.400 0.005 0.000 0.849 278 E CB -0.071 29.633 29.700 0.007 0.000 0.774 278 E HN 0.579 nan 8.360 nan 0.000 0.506 279 I N -4.555 116.019 120.570 0.008 0.000 3.883 279 I HA 0.377 4.547 4.170 0.001 0.000 0.326 279 I C 0.989 177.107 176.117 0.003 0.000 1.283 279 I CA 0.451 61.756 61.300 0.008 0.000 1.161 279 I CB 0.321 38.329 38.000 0.014 0.000 1.012 279 I HN 0.065 nan 8.210 nan 0.000 0.421 280 G N 2.142 110.942 108.800 -0.000 0.000 2.167 280 G HA2 -0.196 3.764 3.960 0.001 0.000 0.194 280 G HA3 -0.196 3.764 3.960 0.001 0.000 0.194 280 G C -0.443 174.453 174.900 -0.008 0.000 1.027 280 G CA -0.113 44.984 45.100 -0.004 0.000 0.717 280 G HN 0.313 nan 8.290 nan 0.000 0.501 281 L N 2.374 123.593 121.223 -0.007 0.000 2.319 281 L HA 0.637 4.977 4.340 0.001 0.000 0.280 281 L C 0.934 177.796 176.870 -0.013 0.000 1.099 281 L CA -0.155 54.678 54.840 -0.011 0.000 0.828 281 L CB 1.086 43.141 42.059 -0.007 0.000 1.150 281 L HN 0.289 nan 8.230 nan 0.000 0.442 282 S N 6.340 122.030 115.700 -0.018 0.000 2.531 282 S HA 0.542 5.012 4.470 0.001 0.000 0.279 282 S C -0.138 174.452 174.600 -0.016 0.000 1.305 282 S CA -0.272 57.919 58.200 -0.017 0.000 1.058 282 S CB 0.211 63.400 63.200 -0.019 0.000 0.899 282 S HN 0.467 nan 8.310 nan 0.000 0.493 283 I N 2.329 122.891 120.570 -0.013 0.000 2.569 283 I HA 0.342 4.512 4.170 0.001 0.000 0.290 283 I C 0.220 176.330 176.117 -0.011 0.000 1.088 283 I CA -0.377 60.916 61.300 -0.012 0.000 1.047 283 I CB 2.305 40.300 38.000 -0.010 0.000 1.237 283 I HN 0.770 nan 8.210 nan 0.000 0.421 284 S N 4.040 119.733 115.700 -0.012 0.000 2.753 284 S HA 0.640 5.110 4.470 0.001 0.000 0.302 284 S C 1.203 175.797 174.600 -0.010 0.000 1.104 284 S CA 0.079 58.273 58.200 -0.011 0.000 0.968 284 S CB 1.390 64.584 63.200 -0.011 0.000 1.278 284 S HN 0.594 nan 8.310 nan 0.000 0.549 285 K N 0.346 120.741 120.400 -0.009 0.000 2.032 285 K HA -0.069 4.251 4.320 0.001 0.000 0.209 285 K C 2.324 178.919 176.600 -0.008 0.000 1.048 285 K CA 2.531 58.814 56.287 -0.007 0.000 0.927 285 K CB -2.326 30.171 32.500 -0.005 0.000 0.712 285 K HN 0.902 nan 8.250 nan 0.000 0.441 286 T N -3.543 111.004 114.554 -0.010 0.000 2.904 286 T HA 0.384 4.735 4.350 0.001 0.000 0.267 286 T C 1.330 176.019 174.700 -0.018 0.000 1.059 286 T CA 0.949 63.041 62.100 -0.014 0.000 1.137 286 T CB 0.021 68.880 68.868 -0.015 0.000 0.879 286 T HN 1.185 nan 8.240 nan 0.000 0.467 287 G N 0.723 109.513 108.800 -0.017 0.000 2.398 287 G HA2 0.358 4.318 3.960 0.001 0.000 0.251 287 G HA3 0.358 4.318 3.960 0.001 0.000 0.251 287 G C -1.642 173.249 174.900 -0.016 0.000 1.277 287 G CA -0.925 44.165 45.100 -0.017 0.000 0.927 287 G HN 0.357 nan 8.290 nan 0.000 0.477 288 I N 1.300 121.861 120.570 -0.015 0.000 2.533 288 I HA 0.271 4.442 4.170 0.001 0.000 0.284 288 I C 0.672 176.778 176.117 -0.019 0.000 1.109 288 I CA -0.363 60.928 61.300 -0.014 0.000 1.412 288 I CB 1.246 39.240 38.000 -0.010 0.000 1.396 288 I HN 0.181 nan 8.210 nan 0.000 0.543 289 V N 7.815 127.716 119.914 -0.021 0.000 2.521 289 V HA 0.228 4.349 4.120 0.001 0.000 0.286 289 V C 0.260 176.336 176.094 -0.031 0.000 1.034 289 V CA -0.174 62.112 62.300 -0.024 0.000 1.045 289 V CB 1.040 32.849 31.823 -0.023 0.000 0.974 289 V HN 0.581 nan 8.190 nan 0.000 0.480 290 V N 1.925 121.822 119.914 -0.028 0.000 3.078 290 V HA 0.815 4.936 4.120 0.001 0.000 0.311 290 V C -0.590 175.490 176.094 -0.023 0.000 1.138 290 V CA -0.995 61.285 62.300 -0.034 0.000 1.007 290 V CB 2.181 33.992 31.823 -0.020 0.000 1.045 290 V HN 0.800 nan 8.190 nan 0.000 0.432 291 D N 1.227 121.612 120.400 -0.025 0.000 2.478 291 D HA 0.309 4.949 4.640 0.001 0.000 0.274 291 D C 0.610 176.924 176.300 0.023 0.000 1.234 291 D CA -0.145 53.851 54.000 -0.006 0.000 1.069 291 D CB 0.698 41.492 40.800 -0.010 0.000 1.113 291 D HN 0.585 nan 8.370 nan 0.000 0.571 292 E N -1.709 118.516 120.200 0.041 0.000 2.418 292 E HA -0.012 4.338 4.350 0.001 0.000 0.197 292 E C 1.388 178.067 176.600 0.131 0.000 1.026 292 E CA 1.250 57.695 56.400 0.076 0.000 0.862 292 E CB -0.331 29.414 29.700 0.074 0.000 0.799 292 E HN 0.652 nan 8.360 nan 0.000 0.518 293 T N -2.471 112.165 114.554 0.136 0.000 3.107 293 T HA 0.107 4.457 4.350 0.001 0.000 0.249 293 T C 0.902 175.746 174.700 0.240 0.000 1.096 293 T CA -0.142 62.069 62.100 0.184 0.000 1.012 293 T CB 0.154 69.144 68.868 0.203 0.000 0.977 293 T HN -0.030 nan 8.240 nan 0.000 0.527 294 M N -0.953 118.738 119.600 0.152 0.000 2.976 294 M HA -0.116 4.364 4.480 0.001 0.000 0.206 294 M C 0.064 176.400 176.300 0.061 0.000 0.591 294 M CA 0.619 56.020 55.300 0.169 0.000 0.777 294 M CB -2.319 30.429 32.600 0.247 0.000 2.782 294 M HN 0.550 nan 8.290 nan 0.000 0.331 295 K N 2.279 122.568 120.400 -0.184 0.000 2.205 295 K HA 0.471 4.792 4.320 0.001 0.000 0.279 295 K C 0.818 177.242 176.600 -0.294 0.000 1.027 295 K CA 0.370 56.291 56.287 -0.608 0.000 0.932 295 K CB 1.158 33.312 32.500 -0.578 0.000 1.032 295 K HN 0.298 nan 8.250 nan 0.000 0.466 296 T N 0.136 114.516 114.554 -0.289 0.000 2.867 296 T HA 0.092 4.442 4.350 0.001 0.000 0.286 296 T C 1.216 175.842 174.700 -0.124 0.000 1.022 296 T CA -0.318 61.693 62.100 -0.148 0.000 0.933 296 T CB 0.453 69.258 68.868 -0.104 0.000 1.280 296 T HN 0.735 nan 8.240 nan 0.000 0.566 297 N N -0.060 118.593 118.700 -0.077 0.000 2.459 297 N HA -0.055 4.685 4.740 0.001 0.000 0.181 297 N C 0.229 175.705 175.510 -0.055 0.000 1.046 297 N CA 0.398 53.413 53.050 -0.059 0.000 0.904 297 N CB -0.410 38.054 38.487 -0.038 0.000 0.964 297 N HN 0.495 nan 8.380 nan 0.000 0.444 298 I N 2.691 123.224 120.570 -0.060 0.000 2.312 298 I HA 0.207 4.377 4.170 0.001 0.000 0.291 298 I C -1.504 174.570 176.117 -0.070 0.000 1.031 298 I CA -2.476 58.795 61.300 -0.048 0.000 1.293 298 I CB 1.033 39.016 38.000 -0.029 0.000 1.403 298 I HN -0.113 nan 8.210 nan 0.000 0.484 299 P HA -0.065 nan 4.420 nan 0.000 0.229 299 P C 0.633 177.941 177.300 0.013 0.000 1.160 299 P CA 0.968 64.037 63.100 -0.052 0.000 0.777 299 P CB 0.185 31.880 31.700 -0.008 0.000 0.814 300 N N -0.242 118.475 118.700 0.028 0.000 2.235 300 N HA 0.053 4.793 4.740 0.001 0.000 0.209 300 N C -0.508 175.160 175.510 0.264 0.000 1.122 300 N CA -0.119 53.008 53.050 0.128 0.000 0.845 300 N CB 0.107 38.446 38.487 -0.248 0.000 1.004 300 N HN -0.082 nan 8.380 nan 0.000 0.499 301 V N 1.635 121.604 119.914 0.093 0.000 2.409 301 V HA 0.460 4.580 4.120 0.001 0.000 0.291 301 V C -0.772 175.291 176.094 -0.053 0.000 1.020 301 V CA -0.695 61.669 62.300 0.107 0.000 0.848 301 V CB 0.680 32.521 31.823 0.031 0.000 0.990 301 V HN -0.029 nan 8.190 nan 0.000 0.430 302 F N 2.432 122.419 119.950 0.062 0.000 2.483 302 F HA 0.846 5.373 4.527 0.001 0.000 0.329 302 F C 0.458 176.264 175.800 0.009 0.000 1.064 302 F CA -0.647 57.369 58.000 0.027 0.000 0.986 302 F CB 2.004 41.009 39.000 0.009 0.000 1.218 302 F HN 0.532 nan 8.300 nan 0.000 0.484 303 A N 1.278 124.190 122.820 0.153 0.000 2.375 303 A HA 0.701 5.021 4.320 0.001 0.000 0.295 303 A C -0.696 176.922 177.584 0.055 0.000 1.066 303 A CA -0.556 51.526 52.037 0.076 0.000 0.722 303 A CB 0.980 19.998 19.000 0.030 0.000 1.206 303 A HN 0.734 nan 8.150 nan 0.000 0.435 304 T N -0.452 114.117 114.554 0.024 0.000 2.916 304 T HA 0.884 5.234 4.350 0.001 0.000 0.292 304 T C 0.559 175.230 174.700 -0.049 0.000 1.055 304 T CA 0.154 62.243 62.100 -0.018 0.000 1.009 304 T CB 1.331 70.174 68.868 -0.041 0.000 1.118 304 T HN 2.638 nan 8.240 nan 0.000 0.497 305 G N 1.915 110.666 108.800 -0.083 0.000 2.642 305 G HA2 -0.214 3.746 3.960 0.001 0.000 0.231 305 G HA3 -0.214 3.746 3.960 0.001 0.000 0.231 305 G C 0.169 175.019 174.900 -0.083 0.000 1.338 305 G CA 0.276 45.316 45.100 -0.100 0.000 0.883 305 G HN 0.776 nan 8.290 nan 0.000 0.570 306 D N 0.338 120.692 120.400 -0.076 0.000 2.265 306 D HA 0.044 4.684 4.640 0.001 0.000 0.208 306 D C 2.616 178.889 176.300 -0.045 0.000 0.977 306 D CA 1.928 55.886 54.000 -0.070 0.000 0.871 306 D CB -0.632 40.143 40.800 -0.043 0.000 0.925 306 D HN 0.949 nan 8.370 nan 0.000 0.485 307 A N 1.505 124.307 122.820 -0.030 0.000 2.019 307 A HA -0.230 4.091 4.320 0.001 0.000 0.219 307 A C 1.835 179.406 177.584 -0.022 0.000 1.164 307 A CA 1.809 53.835 52.037 -0.018 0.000 0.644 307 A CB -0.554 18.443 19.000 -0.005 0.000 0.805 307 A HN 0.409 nan 8.150 nan 0.000 0.449 308 N N -1.904 116.777 118.700 -0.031 0.000 2.392 308 N HA 0.242 4.983 4.740 0.001 0.000 0.177 308 N C 1.163 176.649 175.510 -0.041 0.000 1.066 308 N CA 1.252 54.284 53.050 -0.031 0.000 0.895 308 N CB -0.528 37.944 38.487 -0.026 0.000 0.988 308 N HN 0.668 nan 8.380 nan 0.000 0.457 309 G N 0.388 109.153 108.800 -0.058 0.000 2.186 309 G HA2 -0.325 3.635 3.960 0.001 0.000 0.266 309 G HA3 -0.325 3.635 3.960 0.001 0.000 0.266 309 G C 0.752 175.604 174.900 -0.080 0.000 0.982 309 G CA 0.823 45.881 45.100 -0.071 0.000 0.670 309 G HN 0.387 nan 8.290 nan 0.000 0.533 310 L N -0.726 120.453 121.223 -0.072 0.000 2.141 310 L HA 0.326 4.666 4.340 0.001 0.000 0.209 310 L C 1.730 178.558 176.870 -0.070 0.000 1.094 310 L CA 1.501 56.309 54.840 -0.055 0.000 0.763 310 L CB -0.134 41.903 42.059 -0.037 0.000 0.908 310 L HN 0.743 nan 8.230 nan 0.000 0.437 311 A N -0.664 122.072 122.820 -0.140 0.000 2.969 311 A HA 0.433 4.753 4.320 0.001 0.000 0.303 311 A C -2.461 174.786 177.584 -0.561 0.000 1.198 311 A CA -0.634 51.274 52.037 -0.215 0.000 0.819 311 A CB 0.089 19.088 19.000 -0.003 0.000 1.385 311 A HN -0.143 nan 8.150 nan 0.000 0.479 312 P HA 0.235 nan 4.420 nan 0.000 0.238 312 P C -1.022 175.785 177.300 -0.821 0.000 1.714 312 P CA 0.688 63.374 63.100 -0.691 0.000 0.908 312 P CB -0.993 30.437 31.700 -0.449 0.000 1.893 313 Y N -2.171 118.037 120.300 -0.154 0.000 2.485 313 Y HA 0.271 4.821 4.550 0.000 0.000 0.345 313 Y C 1.428 177.217 175.900 -0.186 0.000 0.998 313 Y CA -1.292 56.705 58.100 -0.173 0.000 1.059 313 Y CB 0.462 38.717 38.460 -0.341 0.000 1.234 313 Y HN -0.088 nan 8.280 nan 0.000 0.461 314 Y N 2.360 122.673 120.300 0.022 0.000 2.128 314 Y HA -0.308 4.243 4.550 0.001 0.000 0.284 314 Y C 2.585 178.451 175.900 -0.057 0.000 1.154 314 Y CA 2.505 60.607 58.100 0.003 0.000 1.149 314 Y CB -0.084 38.425 38.460 0.082 0.000 0.976 314 Y HN 0.816 nan 8.280 nan 0.000 0.505 315 H N -1.111 118.014 119.070 0.092 0.000 2.421 315 H HA -0.011 4.546 4.556 0.000 0.000 0.298 315 H C 2.159 177.402 175.328 -0.143 0.000 1.087 315 H CA 1.169 57.181 56.048 -0.061 0.000 1.330 315 H CB -1.121 28.655 29.762 0.023 0.000 1.388 315 H HN 0.465 nan 8.280 nan 0.000 0.526 316 A N 1.899 124.453 122.820 -0.443 0.000 1.898 316 A HA 0.087 4.408 4.320 0.001 0.000 0.216 316 A C 2.810 180.245 177.584 -0.249 0.000 1.181 316 A CA 1.754 53.631 52.037 -0.266 0.000 0.620 316 A CB -0.975 17.902 19.000 -0.205 0.000 0.819 316 A HN 0.560 nan 8.150 nan 0.000 0.442 317 A N -0.425 122.215 122.820 -0.298 0.000 1.940 317 A HA -0.025 4.296 4.320 0.001 0.000 0.219 317 A C 2.225 179.587 177.584 -0.372 0.000 1.176 317 A CA 1.874 53.733 52.037 -0.297 0.000 0.631 317 A CB -0.926 17.897 19.000 -0.295 0.000 0.814 317 A HN 0.386 nan 8.150 nan 0.000 0.446 318 V N 0.005 119.597 119.914 -0.536 0.000 2.295 318 V HA -0.244 3.876 4.120 0.001 0.000 0.246 318 V C 2.658 178.512 176.094 -0.399 0.000 1.049 318 V CA 2.336 64.263 62.300 -0.622 0.000 1.024 318 V CB -0.831 30.461 31.823 -0.886 0.000 0.648 318 V HN 0.627 nan 8.190 nan 0.000 0.447 319 R N 0.300 120.625 120.500 -0.292 0.000 2.091 319 R HA -0.149 4.191 4.340 0.001 0.000 0.238 319 R C 2.138 178.341 176.300 -0.162 0.000 1.136 319 R CA 2.046 58.033 56.100 -0.189 0.000 0.959 319 R CB -0.686 29.538 30.300 -0.127 0.000 0.856 319 R HN 0.500 nan 8.270 nan 0.000 0.437 320 M N -0.719 118.786 119.600 -0.159 0.000 2.159 320 M HA -0.132 4.349 4.480 0.001 0.000 0.263 320 M C 2.367 178.590 176.300 -0.128 0.000 1.063 320 M CA 1.887 57.118 55.300 -0.115 0.000 1.110 320 M CB -0.324 32.216 32.600 -0.100 0.000 1.374 320 M HN 0.182 nan 8.290 nan 0.000 0.411 321 S N 0.649 116.244 115.700 -0.175 0.000 2.356 321 S HA -0.112 4.358 4.470 0.001 0.000 0.223 321 S C 1.787 176.277 174.600 -0.184 0.000 1.032 321 S CA 1.082 59.175 58.200 -0.178 0.000 1.005 321 S CB -0.111 62.960 63.200 -0.214 0.000 0.867 321 S HN 0.277 nan 8.310 nan 0.000 0.449 322 I N 1.897 122.359 120.570 -0.181 0.000 2.252 322 I HA -0.077 4.094 4.170 0.001 0.000 0.245 322 I C 2.789 178.797 176.117 -0.180 0.000 1.102 322 I CA 1.303 62.503 61.300 -0.167 0.000 1.385 322 I CB -1.918 35.996 38.000 -0.144 0.000 1.064 322 I HN 0.320 nan 8.210 nan 0.000 0.414 323 A N 0.996 123.720 122.820 -0.161 0.000 1.902 323 A HA -0.144 4.176 4.320 0.001 0.000 0.217 323 A C 2.597 180.059 177.584 -0.203 0.000 1.181 323 A CA 2.100 54.043 52.037 -0.156 0.000 0.623 323 A CB -0.812 18.129 19.000 -0.099 0.000 0.818 323 A HN 0.411 nan 8.150 nan 0.000 0.443 324 A N -0.017 122.667 122.820 -0.227 0.000 1.865 324 A HA 0.097 4.417 4.320 0.001 0.000 0.217 324 A C 2.562 179.788 177.584 -0.596 0.000 1.191 324 A CA 2.443 54.203 52.037 -0.461 0.000 0.623 324 A CB -1.237 17.570 19.000 -0.322 0.000 0.826 324 A HN 1.170 nan 8.150 nan 0.000 0.444 325 A N 0.312 122.889 122.820 -0.405 0.000 1.892 325 A HA -0.278 4.042 4.320 0.001 0.000 0.218 325 A C 1.953 179.298 177.584 -0.399 0.000 1.188 325 A CA 2.127 53.925 52.037 -0.397 0.000 0.631 325 A CB -0.798 18.028 19.000 -0.290 0.000 0.822 325 A HN 0.579 nan 8.150 nan 0.000 0.447 326 N N 0.667 119.182 118.700 -0.308 0.000 2.069 326 N HA -0.138 4.602 4.740 0.001 0.000 0.191 326 N C 1.423 176.771 175.510 -0.269 0.000 1.031 326 N CA 1.566 54.465 53.050 -0.252 0.000 0.852 326 N CB -0.661 37.707 38.487 -0.197 0.000 1.018 326 N HN 0.513 nan 8.380 nan 0.000 0.423 327 N N 0.946 119.463 118.700 -0.306 0.000 2.223 327 N HA -0.031 4.709 4.740 0.001 0.000 0.185 327 N C 1.892 177.188 175.510 -0.357 0.000 1.016 327 N CA 0.429 53.337 53.050 -0.236 0.000 0.863 327 N CB -0.160 38.275 38.487 -0.087 0.000 0.983 327 N HN 0.333 nan 8.380 nan 0.000 0.429 328 I N 0.936 121.122 120.570 -0.639 0.000 2.252 328 I HA -0.197 3.973 4.170 0.001 0.000 0.245 328 I C 2.296 178.096 176.117 -0.528 0.000 1.102 328 I CA 0.844 61.658 61.300 -0.810 0.000 1.385 328 I CB -0.108 37.354 38.000 -0.896 0.000 1.064 328 I HN 0.066 nan 8.210 nan 0.000 0.414 329 M N 0.175 119.531 119.600 -0.408 0.000 2.086 329 M HA -0.170 4.310 4.480 0.001 0.000 0.261 329 M C 2.169 178.434 176.300 -0.059 0.000 1.067 329 M CA 1.801 56.979 55.300 -0.203 0.000 1.116 329 M CB -0.523 31.946 32.600 -0.218 0.000 1.348 329 M HN 0.258 nan 8.290 nan 0.000 0.407 330 A N 0.132 122.895 122.820 -0.094 0.000 2.258 330 A HA -0.066 4.254 4.320 0.001 0.000 0.206 330 A C 0.763 178.350 177.584 0.005 0.000 1.222 330 A CA 0.324 52.344 52.037 -0.029 0.000 0.822 330 A CB -0.824 18.157 19.000 -0.031 0.000 0.804 330 A HN 0.713 nan 8.150 nan 0.000 0.483 331 N N -2.101 116.589 118.700 -0.017 0.000 2.725 331 N HA -0.229 4.512 4.740 0.001 0.000 0.249 331 N C 0.930 176.531 175.510 0.153 0.000 1.103 331 N CA 1.720 54.822 53.050 0.086 0.000 0.707 331 N CB -1.462 37.113 38.487 0.147 0.000 1.043 331 N HN 1.452 nan 8.380 nan 0.000 0.553 332 G N -1.294 107.564 108.800 0.097 0.000 2.217 332 G HA2 -0.330 3.630 3.960 0.001 0.000 0.246 332 G HA3 -0.330 3.630 3.960 0.001 0.000 0.246 332 G C 0.349 175.344 174.900 0.158 0.000 0.990 332 G CA 0.461 45.696 45.100 0.225 0.000 0.627 332 G HN 0.407 nan 8.290 nan 0.000 0.522 333 M N 2.468 122.131 119.600 0.104 0.000 2.251 333 M HA 0.196 4.677 4.480 0.001 0.000 0.343 333 M C -1.701 174.652 176.300 0.088 0.000 1.245 333 M CA -0.618 54.732 55.300 0.084 0.000 1.061 333 M CB 0.283 32.919 32.600 0.061 0.000 1.723 333 M HN 0.021 nan 8.290 nan 0.000 0.449 334 P HA 0.082 nan 4.420 nan 0.000 0.252 334 P C 0.176 177.542 177.300 0.110 0.000 1.727 334 P CA 0.080 63.256 63.100 0.126 0.000 1.134 334 P CB 0.028 31.815 31.700 0.146 0.000 1.876 335 V N 1.002 120.934 119.914 0.029 0.000 3.354 335 V HA 0.093 4.214 4.120 0.001 0.000 0.258 335 V C 0.767 176.744 176.094 -0.194 0.000 1.159 335 V CA 1.302 63.582 62.300 -0.034 0.000 1.125 335 V CB -0.351 31.445 31.823 -0.045 0.000 0.774 335 V HN 0.380 nan 8.190 nan 0.000 0.464 336 D N -1.000 119.242 120.400 -0.264 0.000 2.661 336 D HA 0.501 5.142 4.640 0.001 0.000 0.228 336 D C -1.457 174.559 176.300 -0.474 0.000 1.183 336 D CA -0.347 53.323 54.000 -0.550 0.000 0.844 336 D CB 2.285 42.899 40.800 -0.311 0.000 1.555 336 D HN 0.137 nan 8.370 nan 0.000 0.453 337 Y N -0.905 119.399 120.300 0.007 0.000 2.597 337 Y HA 0.658 5.208 4.550 0.001 0.000 0.340 337 Y C -1.102 174.797 175.900 -0.002 0.000 1.097 337 Y CA -1.296 56.809 58.100 0.010 0.000 1.037 337 Y CB 0.757 39.225 38.460 0.014 0.000 1.305 337 Y HN 0.023 nan 8.280 nan 0.000 0.463 338 V N 1.415 121.439 119.914 0.184 0.000 2.435 338 V HA 0.351 4.471 4.120 0.001 0.000 0.290 338 V C -1.006 175.142 176.094 0.090 0.000 1.030 338 V CA -0.503 61.853 62.300 0.093 0.000 0.881 338 V CB 1.607 33.447 31.823 0.028 0.000 0.983 338 V HN 0.814 nan 8.190 nan 0.000 0.445 339 D N 3.181 123.618 120.400 0.061 0.000 2.473 339 D HA 0.275 4.916 4.640 0.001 0.000 0.226 339 D C 0.884 177.183 176.300 -0.001 0.000 1.089 339 D CA -0.346 53.669 54.000 0.025 0.000 0.883 339 D CB 1.572 42.378 40.800 0.010 0.000 1.029 339 D HN 0.332 nan 8.370 nan 0.000 0.517 340 V N 1.967 121.882 119.914 0.003 0.000 2.515 340 V HA -0.079 4.041 4.120 0.001 0.000 0.250 340 V C 2.497 178.593 176.094 0.004 0.000 1.058 340 V CA 1.836 64.138 62.300 0.004 0.000 1.064 340 V CB -1.512 30.318 31.823 0.011 0.000 0.675 340 V HN 0.432 nan 8.190 nan 0.000 0.461 341 K N 2.092 122.492 120.400 -0.000 0.000 2.044 341 K HA -0.216 4.105 4.320 0.001 0.000 0.210 341 K C 2.224 178.812 176.600 -0.019 0.000 1.049 341 K CA 2.317 58.604 56.287 -0.000 0.000 0.927 341 K CB -1.650 30.845 32.500 -0.008 0.000 0.713 341 K HN 1.016 nan 8.250 nan 0.000 0.443 342 S N -0.325 115.347 115.700 -0.045 0.000 2.701 342 S HA 0.266 4.736 4.470 0.001 0.000 0.220 342 S C 0.474 175.033 174.600 -0.069 0.000 0.954 342 S CA -0.429 57.724 58.200 -0.078 0.000 0.936 342 S CB -0.725 62.392 63.200 -0.139 0.000 0.777 342 S HN 0.423 nan 8.310 nan 0.000 0.518 343 I N 4.030 124.573 120.570 -0.044 0.000 2.325 343 I HA 0.328 4.498 4.170 0.001 0.000 0.291 343 I C -2.157 173.915 176.117 -0.075 0.000 1.019 343 I CA -2.587 58.698 61.300 -0.025 0.000 1.302 343 I CB 1.180 39.177 38.000 -0.005 0.000 1.401 343 I HN 0.055 nan 8.210 nan 0.000 0.485 344 P HA 0.173 nan 4.420 nan 0.000 0.275 344 P C -0.850 176.273 177.300 -0.295 0.000 1.228 344 P CA -0.145 62.832 63.100 -0.206 0.000 0.786 344 P CB 1.509 33.093 31.700 -0.194 0.000 0.927 345 V N 2.330 121.863 119.914 -0.635 0.000 2.656 345 V HA 0.439 4.559 4.120 0.001 0.000 0.307 345 V C 0.129 175.799 176.094 -0.705 0.000 1.051 345 V CA -0.301 61.489 62.300 -0.850 0.000 0.893 345 V CB 2.170 33.169 31.823 -1.373 0.000 0.999 345 V HN 0.559 nan 8.190 nan 0.000 0.426 346 T N 5.354 119.586 114.554 -0.536 0.000 2.824 346 T HA 0.665 5.015 4.350 0.001 0.000 0.282 346 T C -0.467 173.967 174.700 -0.445 0.000 0.993 346 T CA -0.212 61.566 62.100 -0.537 0.000 0.967 346 T CB 1.344 69.737 68.868 -0.792 0.000 0.960 346 T HN 0.393 nan 8.240 nan 0.000 0.441 347 I N 2.866 123.258 120.570 -0.297 0.000 2.321 347 I HA 0.276 4.447 4.170 0.001 0.000 0.291 347 I C -0.409 175.624 176.117 -0.141 0.000 0.998 347 I CA -0.658 60.591 61.300 -0.085 0.000 1.227 347 I CB 1.135 39.165 38.000 0.049 0.000 1.368 347 I HN 0.743 nan 8.210 nan 0.000 0.466 348 Y N 4.799 125.134 120.300 0.058 0.000 2.882 348 Y HA 0.077 4.628 4.550 0.001 0.000 0.361 348 Y C 1.477 177.390 175.900 0.022 0.000 1.058 348 Y CA -0.626 57.485 58.100 0.019 0.000 1.575 348 Y CB -0.082 38.376 38.460 -0.002 0.000 1.383 348 Y HN 0.575 nan 8.280 nan 0.000 0.515 349 T N -1.868 112.753 114.554 0.112 0.000 2.667 349 T HA 0.374 4.724 4.350 0.001 0.000 0.305 349 T C 0.053 174.779 174.700 0.043 0.000 1.022 349 T CA -0.448 61.694 62.100 0.070 0.000 0.995 349 T CB 1.142 70.041 68.868 0.051 0.000 1.026 349 T HN 0.182 nan 8.240 nan 0.000 0.527 350 I N 2.218 122.790 120.570 0.004 0.000 2.448 350 I HA 0.322 4.492 4.170 0.001 0.000 0.281 350 I C -2.104 173.998 176.117 -0.025 0.000 1.027 350 I CA -2.345 58.943 61.300 -0.021 0.000 1.111 350 I CB 1.746 39.697 38.000 -0.081 0.000 1.236 350 I HN 0.555 nan 8.210 nan 0.000 0.452 351 P HA 0.150 nan 4.420 nan 0.000 0.274 351 P C -0.262 177.051 177.300 0.022 0.000 1.246 351 P CA -0.267 62.846 63.100 0.022 0.000 0.795 351 P CB 0.877 32.602 31.700 0.041 0.000 1.006 352 S N 0.561 116.266 115.700 0.008 0.000 2.610 352 S HA 0.455 4.925 4.470 0.001 0.000 0.273 352 S C -0.154 174.437 174.600 -0.016 0.000 1.274 352 S CA -0.749 57.426 58.200 -0.042 0.000 1.023 352 S CB 0.635 63.748 63.200 -0.145 0.000 0.962 352 S HN 0.466 nan 8.310 nan 0.000 0.523 353 L N 1.493 122.701 121.223 -0.025 0.000 2.322 353 L HA 0.744 5.084 4.340 0.001 0.000 0.281 353 L C -0.675 176.192 176.870 -0.004 0.000 1.014 353 L CA 0.033 54.907 54.840 0.057 0.000 0.815 353 L CB 1.739 43.852 42.059 0.090 0.000 1.247 353 L HN 0.791 nan 8.230 nan 0.000 0.421 354 S N 3.852 119.583 115.700 0.052 0.000 2.536 354 S HA 0.849 5.320 4.470 0.001 0.000 0.298 354 S C -1.468 173.232 174.600 0.167 0.000 1.083 354 S CA -0.356 57.823 58.200 -0.036 0.000 0.995 354 S CB 1.505 64.636 63.200 -0.114 0.000 1.058 354 S HN 0.673 nan 8.310 nan 0.000 0.488 355 Y N -1.094 119.180 120.300 -0.044 0.000 2.656 355 Y HA 0.869 5.419 4.550 0.001 0.000 0.334 355 Y C -1.344 174.531 175.900 -0.042 0.000 1.179 355 Y CA -1.226 56.882 58.100 0.013 0.000 1.050 355 Y CB 0.916 39.388 38.460 0.021 0.000 1.308 355 Y HN 0.541 nan 8.280 nan 0.000 0.456 356 V N 1.282 121.287 119.914 0.153 0.000 3.098 356 V HA 0.762 4.882 4.120 0.001 0.000 0.294 356 V C 0.133 176.278 176.094 0.085 0.000 1.351 356 V CA 0.201 62.521 62.300 0.034 0.000 0.999 356 V CB 1.326 33.122 31.823 -0.045 0.000 1.104 356 V HN 2.151 nan 8.190 nan 0.000 0.438 357 G N 5.072 113.902 108.800 0.049 0.000 2.525 357 G HA2 -0.148 3.813 3.960 0.001 0.000 0.248 357 G HA3 -0.148 3.813 3.960 0.001 0.000 0.248 357 G C -0.419 174.511 174.900 0.050 0.000 1.238 357 G CA -0.049 45.069 45.100 0.030 0.000 0.926 357 G HN 1.232 nan 8.290 nan 0.000 0.574 358 I N 1.800 122.386 120.570 0.027 0.000 2.325 358 I HA 0.415 4.585 4.170 0.001 0.000 0.291 358 I C 0.856 176.990 176.117 0.029 0.000 1.019 358 I CA -0.139 61.174 61.300 0.021 0.000 1.302 358 I CB 0.511 38.518 38.000 0.011 0.000 1.401 358 I HN 0.370 nan 8.210 nan 0.000 0.485 359 L N 7.561 128.792 121.223 0.012 0.000 2.365 359 L HA 0.385 4.725 4.340 0.001 0.000 0.267 359 L C -1.452 175.417 176.870 -0.002 0.000 1.033 359 L CA -1.632 53.212 54.840 0.008 0.000 0.802 359 L CB 0.797 42.807 42.059 -0.082 0.000 1.267 359 L HN 0.238 nan 8.230 nan 0.000 0.457 360 P HA -0.182 nan 4.420 nan 0.000 0.218 360 P C 1.651 178.947 177.300 -0.007 0.000 1.148 360 P CA 1.213 64.326 63.100 0.022 0.000 0.822 360 P CB 0.278 32.007 31.700 0.049 0.000 0.784 361 S N -0.482 115.195 115.700 -0.039 0.000 2.357 361 S HA -0.161 4.309 4.470 0.001 0.000 0.221 361 S C 2.060 176.640 174.600 -0.033 0.000 1.031 361 S CA 1.401 59.574 58.200 -0.043 0.000 0.982 361 S CB -0.635 62.523 63.200 -0.071 0.000 0.853 361 S HN -0.069 nan 8.310 nan 0.000 0.458 362 K N 1.343 121.722 120.400 -0.036 0.000 2.097 362 K HA 0.104 4.424 4.320 0.001 0.000 0.206 362 K C 2.101 178.694 176.600 -0.010 0.000 1.049 362 K CA 1.383 57.656 56.287 -0.023 0.000 0.933 362 K CB -0.854 31.634 32.500 -0.021 0.000 0.717 362 K HN 0.410 nan 8.250 nan 0.000 0.442 363 A N 1.065 123.882 122.820 -0.004 0.000 1.883 363 A HA -0.215 4.106 4.320 0.001 0.000 0.217 363 A C 2.218 179.805 177.584 0.005 0.000 1.186 363 A CA 1.872 53.913 52.037 0.006 0.000 0.624 363 A CB -0.684 18.326 19.000 0.016 0.000 0.822 363 A HN 0.433 nan 8.150 nan 0.000 0.444 364 R N -0.081 120.420 120.500 0.001 0.000 2.083 364 R HA -0.173 4.168 4.340 0.001 0.000 0.237 364 R C 2.081 178.379 176.300 -0.003 0.000 1.137 364 R CA 2.030 58.130 56.100 0.000 0.000 0.951 364 R CB -0.229 30.068 30.300 -0.004 0.000 0.851 364 R HN 0.559 nan 8.270 nan 0.000 0.434 365 K N -0.363 120.033 120.400 -0.008 0.000 2.148 365 K HA -0.077 4.243 4.320 0.001 0.000 0.204 365 K C 1.918 178.515 176.600 -0.005 0.000 1.050 365 K CA 1.470 57.752 56.287 -0.008 0.000 0.942 365 K CB 0.020 32.513 32.500 -0.012 0.000 0.724 365 K HN 0.272 nan 8.250 nan 0.000 0.446 366 M N -0.474 119.124 119.600 -0.003 0.000 2.595 366 M HA 0.099 4.579 4.480 0.001 0.000 0.248 366 M C 1.004 177.305 176.300 0.002 0.000 1.119 366 M CA 0.732 56.031 55.300 -0.001 0.000 1.079 366 M CB 0.450 33.050 32.600 0.000 0.000 1.472 366 M HN 0.395 nan 8.290 nan 0.000 0.501 367 G N 1.774 110.576 108.800 0.003 0.000 2.162 367 G HA2 -0.259 3.701 3.960 0.001 0.000 0.260 367 G HA3 -0.259 3.701 3.960 0.001 0.000 0.260 367 G C 0.113 175.019 174.900 0.010 0.000 0.976 367 G CA -0.253 44.851 45.100 0.006 0.000 0.655 367 G HN 0.471 nan 8.290 nan 0.000 0.533 368 I N 1.655 122.233 120.570 0.012 0.000 2.517 368 I HA 0.162 4.332 4.170 0.001 0.000 0.285 368 I C 0.489 176.621 176.117 0.023 0.000 1.106 368 I CA -0.214 61.097 61.300 0.018 0.000 1.402 368 I CB 0.569 38.581 38.000 0.020 0.000 1.399 368 I HN 0.025 nan 8.210 nan 0.000 0.535 369 E N 7.556 127.772 120.200 0.026 0.000 2.338 369 E HA 0.410 4.760 4.350 0.001 0.000 0.272 369 E C -0.252 176.375 176.600 0.045 0.000 1.029 369 E CA -0.203 56.215 56.400 0.031 0.000 0.872 369 E CB 1.516 31.233 29.700 0.027 0.000 1.015 369 E HN 0.528 nan 8.360 nan 0.000 0.417 370 I N -1.409 119.192 120.570 0.052 0.000 3.145 370 I HA 0.661 4.831 4.170 0.001 0.000 0.313 370 I C -0.813 175.355 176.117 0.085 0.000 1.122 370 I CA -1.255 60.090 61.300 0.075 0.000 0.987 370 I CB 2.313 40.355 38.000 0.069 0.000 1.236 370 I HN 0.190 nan 8.210 nan 0.000 0.453 371 V N 2.448 122.437 119.914 0.125 0.000 2.638 371 V HA 0.525 4.645 4.120 0.001 0.000 0.306 371 V C -0.802 175.400 176.094 0.179 0.000 1.052 371 V CA -0.104 62.275 62.300 0.131 0.000 0.885 371 V CB 2.055 33.946 31.823 0.112 0.000 0.999 371 V HN 0.930 nan 8.190 nan 0.000 0.424 372 E N 4.804 125.082 120.200 0.130 0.000 2.191 372 E HA 0.748 5.098 4.350 0.001 0.000 0.278 372 E C -0.491 176.182 176.600 0.121 0.000 0.972 372 E CA -0.638 55.829 56.400 0.111 0.000 0.804 372 E CB 2.204 31.952 29.700 0.079 0.000 1.110 372 E HN 0.925 nan 8.360 nan 0.000 0.394 373 A N 2.836 125.729 122.820 0.122 0.000 2.355 373 A HA 0.531 4.851 4.320 0.001 0.000 0.324 373 A C -0.723 176.888 177.584 0.045 0.000 1.117 373 A CA -0.572 51.536 52.037 0.118 0.000 0.785 373 A CB 1.451 20.577 19.000 0.210 0.000 1.254 373 A HN 0.680 nan 8.150 nan 0.000 0.453 374 E N 0.306 120.544 120.200 0.063 0.000 2.272 374 E HA 0.540 4.891 4.350 0.001 0.000 0.269 374 E C -2.243 174.435 176.600 0.130 0.000 0.877 374 E CA -0.428 55.990 56.400 0.030 0.000 0.755 374 E CB 1.768 31.471 29.700 0.006 0.000 1.192 374 E HN 0.635 nan 8.360 nan 0.000 0.422 375 Y N 3.203 123.483 120.300 -0.033 0.000 2.462 375 Y HA 0.410 4.960 4.550 0.000 0.000 0.346 375 Y C -1.106 174.776 175.900 -0.030 0.000 0.976 375 Y CA -0.933 57.171 58.100 0.006 0.000 1.044 375 Y CB 1.660 40.136 38.460 0.026 0.000 1.230 375 Y HN 0.444 nan 8.280 nan 0.000 0.455 376 N N 6.001 124.328 118.700 -0.621 0.000 2.437 376 N HA 0.145 4.885 4.740 0.001 0.000 0.259 376 N C 0.448 175.711 175.510 -0.412 0.000 0.983 376 N CA -0.232 52.584 53.050 -0.390 0.000 0.937 376 N CB 1.159 39.452 38.487 -0.324 0.000 1.122 376 N HN 0.823 nan 8.380 nan 0.000 0.499 377 M N 1.878 121.433 119.600 -0.075 0.000 2.549 377 M HA -0.058 4.422 4.480 0.001 0.000 0.260 377 M C 1.138 177.449 176.300 0.017 0.000 1.076 377 M CA 0.878 56.217 55.300 0.065 0.000 1.090 377 M CB -0.499 32.156 32.600 0.092 0.000 1.418 377 M HN 0.576 nan 8.290 nan 0.000 0.486 378 E N 0.539 120.706 120.200 -0.055 0.000 2.265 378 E HA -0.188 4.162 4.350 0.001 0.000 0.196 378 E C 1.173 177.748 176.600 -0.042 0.000 0.996 378 E CA 0.902 57.279 56.400 -0.038 0.000 0.832 378 E CB -0.022 29.647 29.700 -0.052 0.000 0.756 378 E HN 0.656 nan 8.360 nan 0.000 0.491 379 E N 0.797 120.946 120.200 -0.085 0.000 2.474 379 E HA -0.006 4.344 4.350 0.001 0.000 0.195 379 E C 0.004 176.648 176.600 0.073 0.000 1.039 379 E CA -0.142 56.224 56.400 -0.056 0.000 0.881 379 E CB 0.216 29.794 29.700 -0.203 0.000 0.970 379 E HN 0.122 nan 8.360 nan 0.000 0.486 380 D N -0.202 120.280 120.400 0.138 0.000 2.255 380 D HA 0.030 4.670 4.640 0.001 0.000 0.249 380 D C 1.220 177.532 176.300 0.020 0.000 1.078 380 D CA -0.336 53.729 54.000 0.107 0.000 0.896 380 D CB 1.645 42.529 40.800 0.139 0.000 1.194 380 D HN -0.298 nan 8.370 nan 0.000 0.429 381 V N 2.878 122.780 119.914 -0.019 0.000 2.231 381 V HA -0.262 3.859 4.120 0.001 0.000 0.248 381 V C 2.298 178.325 176.094 -0.112 0.000 1.054 381 V CA 2.169 64.430 62.300 -0.065 0.000 1.015 381 V CB -0.814 30.948 31.823 -0.103 0.000 0.638 381 V HN 0.668 nan 8.190 nan 0.000 0.444 382 S N 0.054 115.679 115.700 -0.125 0.000 2.368 382 S HA -0.179 4.292 4.470 0.001 0.000 0.225 382 S C 2.226 176.695 174.600 -0.220 0.000 1.030 382 S CA 1.372 59.419 58.200 -0.254 0.000 0.999 382 S CB -0.627 62.528 63.200 -0.074 0.000 0.844 382 S HN 0.664 nan 8.310 nan 0.000 0.459 383 A N 1.451 124.245 122.820 -0.044 0.000 1.917 383 A HA -0.256 4.064 4.320 0.001 0.000 0.219 383 A C 2.118 179.710 177.584 0.014 0.000 1.182 383 A CA 1.784 53.838 52.037 0.028 0.000 0.633 383 A CB -0.646 18.384 19.000 0.050 0.000 0.819 383 A HN 0.604 nan 8.150 nan 0.000 0.448 384 Q N -0.812 118.969 119.800 -0.032 0.000 2.083 384 Q HA 0.008 4.348 4.340 0.001 0.000 0.198 384 Q C 2.064 178.036 176.000 -0.046 0.000 0.969 384 Q CA 1.240 57.027 55.803 -0.026 0.000 0.838 384 Q CB -0.257 28.463 28.738 -0.030 0.000 0.900 384 Q HN 0.740 nan 8.270 nan 0.000 0.436 385 I N -0.184 120.309 120.570 -0.129 0.000 2.163 385 I HA -0.280 3.891 4.170 0.001 0.000 0.243 385 I C 1.490 177.587 176.117 -0.033 0.000 1.085 385 I CA 1.250 62.457 61.300 -0.156 0.000 1.347 385 I CB -0.165 37.621 38.000 -0.357 0.000 1.044 385 I HN 0.201 nan 8.210 nan 0.000 0.408 386 Y N 0.827 121.126 120.300 -0.001 0.000 2.546 386 Y HA 0.223 4.774 4.550 0.001 0.000 0.287 386 Y C 1.872 177.770 175.900 -0.003 0.000 1.158 386 Y CA 0.069 58.169 58.100 -0.001 0.000 1.307 386 Y CB -0.792 37.678 38.460 0.016 0.000 1.036 386 Y HN 0.304 nan 8.280 nan 0.000 0.532 387 G N 0.758 109.642 108.800 0.141 0.000 2.176 387 G HA2 -0.299 3.662 3.960 0.001 0.000 0.252 387 G HA3 -0.299 3.662 3.960 0.001 0.000 0.252 387 G C 0.067 175.047 174.900 0.133 0.000 1.024 387 G CA -0.021 45.133 45.100 0.090 0.000 0.755 387 G HN 0.452 nan 8.290 nan 0.000 0.507 388 Q N -0.684 119.212 119.800 0.160 0.000 2.721 388 Q HA 0.340 4.681 4.340 0.001 0.000 0.257 388 Q C 0.914 176.980 176.000 0.111 0.000 1.070 388 Q CA -0.465 55.435 55.803 0.161 0.000 0.910 388 Q CB 0.680 29.527 28.738 0.183 0.000 1.163 388 Q HN 0.414 nan 8.270 nan 0.000 0.501 389 K N 0.527 120.980 120.400 0.088 0.000 2.374 389 K HA 0.091 4.412 4.320 0.001 0.000 0.196 389 K C -0.230 176.400 176.600 0.051 0.000 1.023 389 K CA 0.210 56.532 56.287 0.059 0.000 1.103 389 K CB 0.663 33.187 32.500 0.041 0.000 0.848 389 K HN 0.404 nan 8.250 nan 0.000 0.528 390 E N 0.587 120.824 120.200 0.062 0.000 2.366 390 E HA 0.367 4.717 4.350 0.001 0.000 0.266 390 E C 0.302 176.938 176.600 0.059 0.000 1.051 390 E CA 0.066 56.499 56.400 0.056 0.000 0.884 390 E CB 1.194 30.930 29.700 0.061 0.000 1.006 390 E HN 0.259 nan 8.360 nan 0.000 0.417 391 G N -0.120 108.713 108.800 0.056 0.000 2.354 391 G HA2 0.202 4.163 3.960 0.001 0.000 0.582 391 G HA3 0.202 4.163 3.960 0.001 0.000 0.582 391 G C -1.280 173.645 174.900 0.041 0.000 1.316 391 G CA -0.587 44.554 45.100 0.069 0.000 0.995 391 G HN 0.705 nan 8.290 nan 0.000 0.573 392 V N -1.976 117.953 119.914 0.025 0.000 3.049 392 V HA 0.871 4.991 4.120 0.001 0.000 0.309 392 V C -0.539 175.460 176.094 -0.159 0.000 1.148 392 V CA -1.044 61.218 62.300 -0.064 0.000 0.990 392 V CB 1.722 33.456 31.823 -0.148 0.000 1.039 392 V HN 1.734 nan 8.190 nan 0.000 0.430 393 L N 1.927 123.067 121.223 -0.139 0.000 2.329 393 L HA 0.781 5.121 4.340 0.001 0.000 0.279 393 L C -0.395 176.243 176.870 -0.387 0.000 1.014 393 L CA -0.226 54.473 54.840 -0.236 0.000 0.814 393 L CB 1.494 43.520 42.059 -0.055 0.000 1.257 393 L HN 0.813 nan 8.230 nan 0.000 0.424 394 K N 5.113 125.115 120.400 -0.663 0.000 2.502 394 K HA 0.586 4.906 4.320 0.001 0.000 0.254 394 K C -1.544 174.826 176.600 -0.383 0.000 0.947 394 K CA -0.365 55.562 56.287 -0.600 0.000 0.834 394 K CB 1.335 33.203 32.500 -1.054 0.000 1.112 394 K HN 0.600 nan 8.250 nan 0.000 0.427 395 L N 4.796 125.884 121.223 -0.225 0.000 2.289 395 L HA 0.494 4.834 4.340 0.001 0.000 0.285 395 L C -0.350 176.321 176.870 -0.331 0.000 1.049 395 L CA -0.998 53.661 54.840 -0.301 0.000 0.804 395 L CB 0.991 42.859 42.059 -0.319 0.000 1.195 395 L HN 0.398 nan 8.230 nan 0.000 0.428 396 I N 3.296 123.639 120.570 -0.379 0.000 2.354 396 I HA 0.361 4.531 4.170 0.001 0.000 0.286 396 I C -0.451 175.472 176.117 -0.322 0.000 1.007 396 I CA -0.224 60.951 61.300 -0.209 0.000 1.167 396 I CB 0.720 38.691 38.000 -0.049 0.000 1.320 396 I HN 0.314 nan 8.210 nan 0.000 0.458 397 F N 3.488 123.455 119.950 0.028 0.000 2.480 397 F HA 0.372 4.899 4.527 0.001 0.000 0.329 397 F C 0.969 176.782 175.800 0.020 0.000 1.091 397 F CA -0.827 57.185 58.000 0.021 0.000 0.972 397 F CB 1.359 40.368 39.000 0.016 0.000 1.150 397 F HN 0.426 nan 8.300 nan 0.000 0.467 398 E N 3.116 123.438 120.200 0.205 0.000 2.338 398 E HA 0.178 4.529 4.350 0.001 0.000 0.272 398 E C -0.204 176.460 176.600 0.107 0.000 1.029 398 E CA -0.548 55.924 56.400 0.120 0.000 0.872 398 E CB 0.713 30.464 29.700 0.084 0.000 1.015 398 E HN 0.543 nan 8.360 nan 0.000 0.417 399 R N 2.084 122.629 120.500 0.074 0.000 2.543 399 R HA 0.215 4.555 4.340 0.001 0.000 0.277 399 R C 0.809 177.128 176.300 0.032 0.000 1.074 399 R CA 1.158 57.285 56.100 0.046 0.000 1.076 399 R CB 0.867 31.189 30.300 0.036 0.000 0.993 399 R HN 0.912 nan 8.270 nan 0.000 0.459 400 G N 0.704 109.514 108.800 0.016 0.000 4.686 400 G HA2 -0.390 3.571 3.960 0.001 0.000 0.235 400 G HA3 -0.390 3.571 3.960 0.001 0.000 0.235 400 G C 0.910 175.815 174.900 0.009 0.000 1.589 400 G CA 0.320 45.427 45.100 0.011 0.000 1.172 400 G HN 0.626 nan 8.290 nan 0.000 0.660 401 S N 0.525 116.239 115.700 0.022 0.000 2.428 401 S HA 0.171 4.641 4.470 0.001 0.000 0.230 401 S C 1.659 176.273 174.600 0.022 0.000 1.014 401 S CA 1.622 59.837 58.200 0.025 0.000 0.957 401 S CB -0.152 63.071 63.200 0.038 0.000 0.784 401 S HN 1.390 nan 8.310 nan 0.000 0.499 402 M N 0.417 120.035 119.600 0.030 0.000 2.503 402 M HA -0.152 4.329 4.480 0.001 0.000 0.199 402 M C 0.267 176.662 176.300 0.159 0.000 0.466 402 M CA 0.556 55.869 55.300 0.022 0.000 0.510 402 M CB -2.002 30.508 32.600 -0.151 0.000 1.858 402 M HN 0.552 nan 8.290 nan 0.000 0.799 403 R N 0.773 121.375 120.500 0.170 0.000 2.522 403 R HA 0.197 4.537 4.340 0.001 0.000 0.284 403 R C 0.131 176.611 176.300 0.301 0.000 1.032 403 R CA -0.296 55.917 56.100 0.189 0.000 1.049 403 R CB 0.436 30.799 30.300 0.105 0.000 0.956 403 R HN 0.259 nan 8.270 nan 0.000 0.422 404 L N 7.495 128.878 121.223 0.267 0.000 2.485 404 L HA 0.056 4.396 4.340 0.001 0.000 0.279 404 L C 1.006 177.851 176.870 -0.042 0.000 1.124 404 L CA 0.635 55.458 54.840 -0.028 0.000 0.888 404 L CB 0.389 42.394 42.059 -0.089 0.000 1.217 404 L HN 0.707 nan 8.230 nan 0.000 0.464 405 I N 1.544 122.080 120.570 -0.057 0.000 3.968 405 I HA 0.568 4.739 4.170 0.001 0.000 0.328 405 I C 0.725 176.819 176.117 -0.038 0.000 1.290 405 I CA 0.191 61.475 61.300 -0.026 0.000 1.163 405 I CB -0.025 37.978 38.000 0.005 0.000 1.024 405 I HN 0.593 nan 8.210 nan 0.000 0.413 406 G N 0.813 109.569 108.800 -0.074 0.000 2.576 406 G HA2 0.743 4.703 3.960 0.001 0.000 0.290 406 G HA3 0.743 4.703 3.960 0.001 0.000 0.290 406 G C -2.042 172.824 174.900 -0.057 0.000 1.442 406 G CA -0.195 44.888 45.100 -0.028 0.000 0.792 406 G HN 0.482 nan 8.290 nan 0.000 0.491 407 A N -0.050 122.792 122.820 0.036 0.000 2.594 407 A HA 0.849 5.169 4.320 0.001 0.000 0.296 407 A C -1.557 176.158 177.584 0.218 0.000 1.056 407 A CA -0.456 51.597 52.037 0.026 0.000 0.693 407 A CB 1.074 20.038 19.000 -0.060 0.000 1.278 407 A HN 2.063 nan 8.150 nan 0.000 0.408 408 W N 0.756 122.059 121.300 0.005 0.000 3.118 408 W HA 0.803 5.463 4.660 0.000 0.000 0.328 408 W C -1.846 174.692 176.519 0.030 0.000 1.239 408 W CA -1.055 56.314 57.345 0.041 0.000 1.176 408 W CB 1.617 31.099 29.460 0.038 0.000 1.433 408 W HN 1.056 nan 8.180 nan 0.000 0.562 409 M N 3.480 123.280 119.600 0.333 0.000 2.284 409 M HA 0.500 4.980 4.480 0.001 0.000 0.281 409 M C -2.434 174.005 176.300 0.232 0.000 1.083 409 M CA -0.434 54.931 55.300 0.108 0.000 0.965 409 M CB 2.249 34.868 32.600 0.031 0.000 1.717 409 M HN 0.475 nan 8.290 nan 0.000 0.479 410 I N 4.564 125.261 120.570 0.211 0.000 2.362 410 I HA 0.888 5.058 4.170 0.001 0.000 0.289 410 I C 0.353 176.535 176.117 0.108 0.000 0.994 410 I CA -0.280 61.130 61.300 0.183 0.000 1.158 410 I CB 1.727 39.868 38.000 0.237 0.000 1.315 410 I HN 0.929 nan 8.210 nan 0.000 0.451 411 G N 3.949 112.797 108.800 0.080 0.000 2.359 411 G HA2 0.142 4.102 3.960 0.001 0.000 0.293 411 G HA3 0.142 4.102 3.960 0.001 0.000 0.293 411 G C -1.339 173.592 174.900 0.052 0.000 1.300 411 G CA -0.876 44.264 45.100 0.067 0.000 0.888 411 G HN 0.275 nan 8.290 nan 0.000 0.541 412 V N 1.814 121.747 119.914 0.032 0.000 2.694 412 V HA 0.283 4.403 4.120 0.001 0.000 0.306 412 V C 1.344 177.450 176.094 0.020 0.000 1.054 412 V CA 1.365 63.635 62.300 -0.049 0.000 1.161 412 V CB 0.414 32.176 31.823 -0.103 0.000 0.916 412 V HN 1.060 nan 8.190 nan 0.000 0.490 413 H N 2.443 121.638 119.070 0.208 0.000 3.047 413 H HA -0.186 4.371 4.556 0.000 0.000 0.263 413 H C 1.986 177.416 175.328 0.170 0.000 1.168 413 H CA 1.015 57.248 56.048 0.308 0.000 1.152 413 H CB -1.770 28.192 29.762 0.334 0.000 1.278 413 H HN 0.911 nan 8.280 nan 0.000 0.339 414 S N 0.168 115.950 115.700 0.137 0.000 2.399 414 S HA -0.254 4.216 4.470 0.001 0.000 0.231 414 S C 1.984 176.546 174.600 -0.063 0.000 1.022 414 S CA 1.394 59.619 58.200 0.042 0.000 0.983 414 S CB -0.218 62.986 63.200 0.006 0.000 0.803 414 S HN 0.795 nan 8.310 nan 0.000 0.480 415 Q N -0.147 119.542 119.800 -0.184 0.000 2.226 415 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 415 Q C 1.546 177.315 176.000 -0.384 0.000 0.975 415 Q CA 1.467 57.059 55.803 -0.352 0.000 0.866 415 Q CB -0.689 27.785 28.738 -0.440 0.000 0.915 415 Q HN 0.719 nan 8.270 nan 0.000 0.440 416 Y N 0.231 120.548 120.300 0.028 0.000 2.262 416 Y HA 0.041 4.591 4.550 0.000 0.000 0.295 416 Y C 1.927 177.826 175.900 -0.003 0.000 1.121 416 Y CA 0.176 58.279 58.100 0.004 0.000 1.144 416 Y CB -0.180 38.272 38.460 -0.013 0.000 1.043 416 Y HN -0.005 nan 8.280 nan 0.000 0.528 417 L N -0.349 120.972 121.223 0.163 0.000 2.079 417 L HA -0.201 4.139 4.340 0.001 0.000 0.210 417 L C 2.234 179.121 176.870 0.028 0.000 1.081 417 L CA 1.250 56.144 54.840 0.090 0.000 0.752 417 L CB -0.926 41.183 42.059 0.083 0.000 0.896 417 L HN 0.204 nan 8.230 nan 0.000 0.433 418 I N -0.202 120.360 120.570 -0.014 0.000 2.530 418 I HA -0.274 3.896 4.170 0.001 0.000 0.257 418 I C 2.087 178.170 176.117 -0.056 0.000 1.179 418 I CA 1.255 62.525 61.300 -0.050 0.000 1.440 418 I CB -0.491 37.444 38.000 -0.108 0.000 1.087 418 I HN 0.363 nan 8.210 nan 0.000 0.440 419 N N 0.013 118.688 118.700 -0.042 0.000 2.251 419 N HA -0.170 4.570 4.740 0.001 0.000 0.181 419 N C 1.816 177.319 175.510 -0.013 0.000 1.019 419 N CA 1.147 54.175 53.050 -0.037 0.000 0.862 419 N CB -0.308 38.166 38.487 -0.022 0.000 0.992 419 N HN 0.525 nan 8.380 nan 0.000 0.429 420 E N 1.319 121.525 120.200 0.009 0.000 2.070 420 E HA -0.143 4.207 4.350 0.001 0.000 0.197 420 E C 1.950 178.545 176.600 -0.007 0.000 1.004 420 E CA 0.951 57.356 56.400 0.008 0.000 0.805 420 E CB -0.064 29.660 29.700 0.039 0.000 0.744 420 E HN 0.240 nan 8.360 nan 0.000 0.451 421 L N -0.025 121.192 121.223 -0.009 0.000 2.093 421 L HA -0.043 4.298 4.340 0.001 0.000 0.208 421 L C 2.651 179.498 176.870 -0.039 0.000 1.085 421 L CA 0.986 55.812 54.840 -0.023 0.000 0.755 421 L CB -0.554 41.488 42.059 -0.028 0.000 0.904 421 L HN 0.322 nan 8.230 nan 0.000 0.435 422 G N 0.035 108.807 108.800 -0.046 0.000 2.422 422 G HA2 -0.271 3.690 3.960 0.001 0.000 0.218 422 G HA3 -0.271 3.690 3.960 0.001 0.000 0.218 422 G C 1.562 176.418 174.900 -0.074 0.000 1.146 422 G CA 0.496 45.557 45.100 -0.065 0.000 0.769 422 G HN 0.161 nan 8.290 nan 0.000 0.547 423 L N 1.253 122.455 121.223 -0.036 0.000 2.046 423 L HA 0.140 4.480 4.340 0.001 0.000 0.208 423 L C 3.139 180.016 176.870 0.011 0.000 1.077 423 L CA 1.945 56.790 54.840 0.007 0.000 0.747 423 L CB -0.714 41.371 42.059 0.044 0.000 0.896 423 L HN 0.249 nan 8.230 nan 0.000 0.432 424 A N -1.489 121.328 122.820 -0.006 0.000 1.902 424 A HA -0.151 4.170 4.320 0.001 0.000 0.217 424 A C 2.285 179.859 177.584 -0.016 0.000 1.181 424 A CA 1.953 53.995 52.037 0.008 0.000 0.623 424 A CB -0.980 18.025 19.000 0.008 0.000 0.818 424 A HN 0.270 nan 8.150 nan 0.000 0.443 425 V N -0.245 119.635 119.914 -0.058 0.000 2.358 425 V HA -0.212 3.908 4.120 0.001 0.000 0.246 425 V C 3.046 179.056 176.094 -0.140 0.000 1.047 425 V CA 1.850 64.103 62.300 -0.077 0.000 1.035 425 V CB -1.151 30.627 31.823 -0.075 0.000 0.658 425 V HN 0.607 nan 8.190 nan 0.000 0.452 426 A N -1.153 121.509 122.820 -0.263 0.000 1.972 426 A HA -0.174 4.147 4.320 0.001 0.000 0.219 426 A C 1.655 178.807 177.584 -0.719 0.000 1.169 426 A CA 1.725 53.424 52.037 -0.564 0.000 0.635 426 A CB -0.479 18.017 19.000 -0.839 0.000 0.810 426 A HN 0.656 nan 8.150 nan 0.000 0.446 427 Y N -1.031 119.270 120.300 0.001 0.000 2.696 427 Y HA 0.440 4.991 4.550 0.000 0.000 0.260 427 Y C 1.410 177.314 175.900 0.007 0.000 1.165 427 Y CA -0.782 57.320 58.100 0.003 0.000 1.189 427 Y CB -0.295 38.162 38.460 -0.005 0.000 1.180 427 Y HN 0.342 nan 8.280 nan 0.000 0.538 428 G N 1.351 110.186 108.800 0.059 0.000 2.323 428 G HA2 -0.293 3.668 3.960 0.001 0.000 0.292 428 G HA3 -0.293 3.668 3.960 0.001 0.000 0.292 428 G C 0.126 175.072 174.900 0.077 0.000 1.040 428 G CA 0.066 45.201 45.100 0.059 0.000 0.942 428 G HN 0.355 nan 8.290 nan 0.000 0.506 429 L N -0.255 121.015 121.223 0.079 0.000 2.482 429 L HA 0.289 4.629 4.340 0.001 0.000 0.273 429 L C 0.933 177.873 176.870 0.117 0.000 1.228 429 L CA -0.083 54.806 54.840 0.082 0.000 0.827 429 L CB 0.207 42.306 42.059 0.067 0.000 1.099 429 L HN 0.610 nan 8.230 nan 0.000 0.494 430 N N 0.231 118.999 118.700 0.113 0.000 2.531 430 N HA 0.419 5.160 4.740 0.001 0.000 0.290 430 N C 0.304 175.887 175.510 0.121 0.000 1.257 430 N CA -0.278 52.850 53.050 0.131 0.000 0.863 430 N CB 1.121 39.642 38.487 0.056 0.000 1.320 430 N HN 0.543 nan 8.380 nan 0.000 0.538 431 A N 0.293 123.093 122.820 -0.033 0.000 1.917 431 A HA -0.240 4.080 4.320 0.001 0.000 0.219 431 A C 1.862 179.408 177.584 -0.064 0.000 1.182 431 A CA 1.853 53.763 52.037 -0.211 0.000 0.633 431 A CB -0.801 17.735 19.000 -0.772 0.000 0.819 431 A HN 0.683 nan 8.150 nan 0.000 0.448 432 K N -0.247 120.118 120.400 -0.059 0.000 2.026 432 K HA -0.128 4.193 4.320 0.001 0.000 0.208 432 K C 2.270 178.884 176.600 0.024 0.000 1.048 432 K CA 1.864 58.137 56.287 -0.023 0.000 0.929 432 K CB -0.356 32.130 32.500 -0.023 0.000 0.713 432 K HN 0.695 nan 8.250 nan 0.000 0.439 433 Q N -0.360 119.466 119.800 0.043 0.000 2.124 433 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 433 Q C 1.853 177.919 176.000 0.110 0.000 0.977 433 Q CA 1.140 56.984 55.803 0.068 0.000 0.850 433 Q CB -0.129 28.642 28.738 0.056 0.000 0.901 433 Q HN 0.099 nan 8.270 nan 0.000 0.429 434 L N 0.293 121.588 121.223 0.119 0.000 2.027 434 L HA -0.132 4.208 4.340 0.001 0.000 0.206 434 L C 2.296 179.258 176.870 0.154 0.000 1.074 434 L CA 1.853 56.789 54.840 0.161 0.000 0.745 434 L CB -1.024 41.149 42.059 0.191 0.000 0.898 434 L HN 0.156 nan 8.230 nan 0.000 0.433 435 A N -1.553 121.321 122.820 0.089 0.000 1.883 435 A HA -0.219 4.101 4.320 0.001 0.000 0.217 435 A C 2.441 180.059 177.584 0.055 0.000 1.186 435 A CA 2.205 54.269 52.037 0.045 0.000 0.624 435 A CB -0.869 18.128 19.000 -0.004 0.000 0.822 435 A HN 0.424 nan 8.150 nan 0.000 0.444 436 S N -1.518 114.226 115.700 0.074 0.000 2.481 436 S HA 0.095 4.566 4.470 0.001 0.000 0.231 436 S C 0.415 175.087 174.600 0.120 0.000 0.996 436 S CA -0.008 58.236 58.200 0.073 0.000 0.942 436 S CB -0.341 62.902 63.200 0.071 0.000 0.768 436 S HN 0.476 nan 8.310 nan 0.000 0.520 437 F N 2.303 122.262 119.950 0.014 0.000 2.418 437 F HA 0.506 5.033 4.527 0.000 0.000 0.341 437 F C 0.181 175.992 175.800 0.018 0.000 1.120 437 F CA -1.499 56.512 58.000 0.018 0.000 1.232 437 F CB 0.495 39.509 39.000 0.025 0.000 1.175 437 F HN -0.063 nan 8.300 nan 0.000 0.569 438 A N 5.068 127.320 122.820 -0.948 0.000 2.664 438 A HA 0.481 4.802 4.320 0.001 0.000 0.338 438 A C -0.583 176.541 177.584 -0.768 0.000 1.280 438 A CA -0.682 50.996 52.037 -0.598 0.000 0.809 438 A CB -0.332 18.463 19.000 -0.341 0.000 1.114 438 A HN 0.741 nan 8.150 nan 0.000 0.479 439 E N 0.970 120.855 120.200 -0.525 0.000 2.398 439 E HA 0.208 4.558 4.350 0.001 0.000 0.263 439 E C 0.350 176.874 176.600 -0.126 0.000 1.046 439 E CA -0.070 56.179 56.400 -0.252 0.000 0.908 439 E CB 0.415 30.107 29.700 -0.013 0.000 0.963 439 E HN 0.627 nan 8.360 nan 0.000 0.431 440 Q N 2.410 122.168 119.800 -0.069 0.000 2.320 440 Q HA -0.129 4.211 4.340 0.001 0.000 0.311 440 Q C -1.235 174.767 176.000 0.004 0.000 1.083 440 Q CA 0.749 56.536 55.803 -0.028 0.000 1.001 440 Q CB -0.024 28.700 28.738 -0.024 0.000 1.074 440 Q HN 0.534 nan 8.270 nan 0.000 0.379 441 H N 5.608 124.638 119.070 -0.067 0.000 2.548 441 H HA 0.370 4.927 4.556 0.001 0.000 0.331 441 H C -1.943 173.354 175.328 -0.051 0.000 1.093 441 H CA -2.099 53.915 56.048 -0.057 0.000 1.367 441 H CB 1.236 30.967 29.762 -0.052 0.000 1.455 441 H HN 0.580 nan 8.280 nan 0.000 0.519 442 P HA 0.120 nan 4.420 nan 0.000 0.257 442 P C -0.705 176.428 177.300 -0.278 0.000 1.737 442 P CA -0.435 62.231 63.100 -0.723 0.000 1.130 442 P CB -0.152 31.088 31.700 -0.767 0.000 1.572 443 S N -1.183 114.418 115.700 -0.166 0.000 2.584 443 S HA 0.097 4.567 4.470 0.001 0.000 0.270 443 S C 1.259 175.824 174.600 -0.058 0.000 1.346 443 S CA 0.224 58.360 58.200 -0.107 0.000 1.018 443 S CB 0.126 63.267 63.200 -0.098 0.000 0.899 443 S HN 0.033 nan 8.310 nan 0.000 0.542 444 T N 2.207 116.757 114.554 -0.007 0.000 2.915 444 T HA -0.067 4.283 4.350 0.001 0.000 0.269 444 T C 1.462 176.164 174.700 0.002 0.000 1.071 444 T CA 1.682 63.805 62.100 0.038 0.000 1.132 444 T CB -0.762 68.219 68.868 0.189 0.000 0.878 444 T HN 0.743 nan 8.240 nan 0.000 0.479 445 N N 1.674 120.381 118.700 0.012 0.000 2.334 445 N HA -0.138 4.603 4.740 0.001 0.000 0.187 445 N C 1.789 177.302 175.510 0.005 0.000 1.016 445 N CA 1.049 54.115 53.050 0.026 0.000 0.879 445 N CB -0.254 38.267 38.487 0.057 0.000 0.965 445 N HN 0.693 nan 8.380 nan 0.000 0.438 446 E N 1.525 121.713 120.200 -0.021 0.000 2.265 446 E HA -0.200 4.150 4.350 0.001 0.000 0.196 446 E C 1.764 178.318 176.600 -0.077 0.000 0.996 446 E CA 0.885 57.271 56.400 -0.023 0.000 0.832 446 E CB -0.451 29.254 29.700 0.008 0.000 0.756 446 E HN 0.705 nan 8.360 nan 0.000 0.491 447 I N -1.554 118.892 120.570 -0.208 0.000 2.756 447 I HA -0.114 4.056 4.170 0.001 0.000 0.262 447 I C 2.044 178.042 176.117 -0.199 0.000 1.225 447 I CA 0.584 61.612 61.300 -0.454 0.000 1.472 447 I CB -0.226 37.224 38.000 -0.916 0.000 1.094 447 I HN 0.010 nan 8.210 nan 0.000 0.454 448 I N 2.066 122.601 120.570 -0.059 0.000 2.141 448 I HA -0.249 3.922 4.170 0.001 0.000 0.236 448 I C 2.990 179.158 176.117 0.086 0.000 1.071 448 I CA 1.798 63.112 61.300 0.025 0.000 1.345 448 I CB -0.436 37.599 38.000 0.058 0.000 1.066 448 I HN 0.406 nan 8.210 nan 0.000 0.406 449 S N 0.352 116.115 115.700 0.105 0.000 2.370 449 S HA -0.315 4.156 4.470 0.001 0.000 0.226 449 S C 2.126 176.774 174.600 0.080 0.000 1.033 449 S CA 1.281 59.543 58.200 0.103 0.000 1.011 449 S CB -1.219 62.030 63.200 0.082 0.000 0.852 449 S HN 0.490 nan 8.310 nan 0.000 0.457 450 Y N 2.987 123.267 120.300 -0.033 0.000 2.069 450 Y HA -0.239 4.312 4.550 0.001 0.000 0.278 450 Y C 2.698 178.604 175.900 0.009 0.000 1.175 450 Y CA 2.400 60.481 58.100 -0.031 0.000 1.134 450 Y CB -1.037 37.368 38.460 -0.091 0.000 0.965 450 Y HN 0.322 nan 8.280 nan 0.000 0.498 451 T N 0.327 114.996 114.554 0.191 0.000 2.788 451 T HA -0.167 4.183 4.350 0.001 0.000 0.268 451 T C 2.035 176.795 174.700 0.100 0.000 1.044 451 T CA 1.195 63.395 62.100 0.168 0.000 1.139 451 T CB -0.678 68.287 68.868 0.161 0.000 0.867 451 T HN 0.510 nan 8.240 nan 0.000 0.454 452 A N 1.767 124.649 122.820 0.103 0.000 1.930 452 A HA -0.058 4.262 4.320 0.001 0.000 0.217 452 A C 2.366 179.936 177.584 -0.022 0.000 1.175 452 A CA 1.168 53.264 52.037 0.099 0.000 0.627 452 A CB -0.447 18.638 19.000 0.142 0.000 0.815 452 A HN 0.390 nan 8.150 nan 0.000 0.443 453 R N -0.310 120.149 120.500 -0.069 0.000 2.127 453 R HA -0.107 4.233 4.340 0.001 0.000 0.238 453 R C 2.213 178.427 176.300 -0.144 0.000 1.134 453 R CA 1.559 57.583 56.100 -0.127 0.000 0.975 453 R CB -0.228 29.960 30.300 -0.187 0.000 0.865 453 R HN 0.489 nan 8.270 nan 0.000 0.447 454 K N 0.338 120.646 120.400 -0.153 0.000 2.032 454 K HA -0.142 4.178 4.320 0.001 0.000 0.209 454 K C 2.039 178.604 176.600 -0.058 0.000 1.048 454 K CA 1.885 58.109 56.287 -0.105 0.000 0.927 454 K CB -0.085 32.392 32.500 -0.038 0.000 0.712 454 K HN 0.096 nan 8.250 nan 0.000 0.441 455 V N 0.144 120.033 119.914 -0.042 0.000 2.469 455 V HA -0.248 3.872 4.120 0.001 0.000 0.251 455 V C 2.079 178.123 176.094 -0.084 0.000 1.064 455 V CA 1.543 63.812 62.300 -0.052 0.000 1.066 455 V CB -0.699 31.061 31.823 -0.104 0.000 0.667 455 V HN 0.171 nan 8.190 nan 0.000 0.461 456 I N 0.017 120.526 120.570 -0.102 0.000 2.141 456 I HA -0.055 4.115 4.170 0.001 0.000 0.236 456 I C 1.675 177.751 176.117 -0.068 0.000 1.071 456 I CA 0.942 62.187 61.300 -0.093 0.000 1.345 456 I CB -0.413 37.531 38.000 -0.095 0.000 1.066 456 I HN 0.326 nan 8.210 nan 0.000 0.406 457 E N 0.000 120.160 120.200 -0.067 0.000 2.725 457 E HA 0.000 4.350 4.350 0.001 0.000 0.291 457 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 457 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 457 E HN 0.000 nan 8.360 nan 0.000 0.440