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 2j7h_1_B DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEK EEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDAPAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.855 176.094 -0.399 0.000 1.182 3 V CA 0.000 62.170 62.300 -0.216 0.000 1.235 3 V CB 0.000 31.745 31.823 -0.130 0.000 1.184 4 K N 2.182 122.270 120.400 -0.521 0.000 2.559 4 K HA 0.678 4.985 4.320 -0.021 0.000 0.249 4 K C -0.926 175.345 176.600 -0.548 0.000 0.958 4 K CA -0.670 54.967 56.287 -1.083 0.000 0.901 4 K CB 2.224 33.753 32.500 -1.618 0.000 1.124 4 K HN 0.738 nan 8.250 nan 0.000 0.437 5 K N 2.363 122.680 120.400 -0.138 0.000 2.159 5 K HA 0.432 4.739 4.320 -0.021 0.000 0.266 5 K C -1.093 175.660 176.600 0.254 0.000 0.975 5 K CA -0.408 55.965 56.287 0.142 0.000 0.865 5 K CB 0.590 33.166 32.500 0.127 0.000 1.087 5 K HN 0.198 nan 8.250 nan 0.000 0.446 6 F N 3.694 123.744 119.950 0.166 0.000 2.403 6 F HA 0.407 4.917 4.527 -0.028 0.000 0.326 6 F C -1.465 174.345 175.800 0.017 0.000 1.081 6 F CA -2.087 55.904 58.000 -0.015 0.000 1.041 6 F CB 0.504 39.250 39.000 -0.424 0.000 1.234 6 F HN 0.506 nan 8.300 nan 0.000 0.503 7 P HA 0.096 nan 4.420 nan 0.000 0.269 7 P C -0.534 176.884 177.300 0.195 0.000 1.205 7 P CA 0.093 63.280 63.100 0.145 0.000 0.780 7 P CB 0.158 31.941 31.700 0.139 0.000 0.858 8 E N 0.690 120.974 120.200 0.140 0.000 2.376 8 E HA 0.403 4.740 4.350 -0.021 0.000 0.266 8 E C 1.332 178.013 176.600 0.136 0.000 1.009 8 E CA 0.014 56.494 56.400 0.133 0.000 0.902 8 E CB -0.677 nan 29.700 nan 0.000 0.972 8 E HN 0.886 nan 8.360 nan 0.000 0.439 9 G N 1.223 110.107 108.800 0.140 0.000 2.195 9 G HA2 -0.219 3.728 3.960 -0.021 0.000 0.246 9 G HA3 -0.219 3.728 3.960 -0.021 0.000 0.246 9 G C 0.329 175.284 174.900 0.092 0.000 0.984 9 G CA 0.035 45.199 45.100 0.107 0.000 0.633 9 G HN 1.191 nan 8.290 nan 0.000 0.525 10 F N 0.991 120.923 119.950 -0.031 0.000 2.623 10 F HA 0.405 4.921 4.527 -0.019 0.000 0.386 10 F C 0.671 176.293 175.800 -0.297 0.000 1.068 10 F CA -0.080 57.809 58.000 -0.185 0.000 1.265 10 F CB 0.433 39.298 39.000 -0.225 0.000 1.026 10 F HN 0.154 nan 8.300 nan 0.000 0.568 11 L N 7.642 128.317 121.223 -0.914 0.000 2.264 11 L HA 0.321 4.648 4.340 -0.021 0.000 0.289 11 L C -1.571 174.806 176.870 -0.822 0.000 1.044 11 L CA -0.241 54.230 54.840 -0.615 0.000 0.807 11 L CB 0.402 42.227 42.059 -0.391 0.000 1.192 11 L HN 0.566 nan 8.230 nan 0.000 0.425 12 W N 4.631 125.749 121.300 -0.303 0.000 2.376 12 W HA 0.710 5.362 4.660 -0.014 0.000 0.312 12 W C 0.481 176.827 176.519 -0.290 0.000 1.060 12 W CA -0.474 56.742 57.345 -0.214 0.000 1.221 12 W CB 1.922 31.279 29.460 -0.171 0.000 1.281 12 W HN 0.705 nan 8.180 nan 0.000 0.456 13 G N 1.121 109.824 108.800 -0.163 0.000 2.730 13 G HA2 0.737 4.684 3.960 -0.021 0.000 0.289 13 G HA3 0.737 4.684 3.960 -0.021 0.000 0.289 13 G C -1.234 173.753 174.900 0.145 0.000 1.341 13 G CA -0.917 43.981 45.100 -0.337 0.000 0.932 13 G HN 0.553 nan 8.290 nan 0.000 0.481 14 V N -2.841 117.254 119.914 0.302 0.000 2.960 14 V HA 0.973 5.080 4.120 -0.021 0.000 0.315 14 V C 0.047 176.412 176.094 0.451 0.000 1.087 14 V CA -0.920 61.572 62.300 0.320 0.000 0.982 14 V CB 1.342 33.289 31.823 0.205 0.000 1.039 14 V HN 1.660 nan 8.190 nan 0.000 0.437 15 A N 1.778 124.747 122.820 0.247 0.000 2.386 15 A HA 1.001 5.308 4.320 -0.021 0.000 0.311 15 A C -0.080 177.388 177.584 -0.194 0.000 1.068 15 A CA 0.029 52.158 52.037 0.154 0.000 0.743 15 A CB 1.822 21.021 19.000 0.332 0.000 1.258 15 A HN 1.746 nan 8.150 nan 0.000 0.429 16 T N -1.696 112.777 114.554 -0.136 0.000 2.716 16 T HA 0.907 5.244 4.350 -0.021 0.000 0.286 16 T C -0.385 174.287 174.700 -0.046 0.000 1.052 16 T CA -0.223 61.693 62.100 -0.307 0.000 1.024 16 T CB 1.620 70.408 68.868 -0.133 0.000 1.349 16 T HN 2.155 nan 8.240 nan 0.000 0.525 17 A N 0.468 123.231 122.820 -0.095 0.000 2.486 17 A HA 0.706 5.013 4.320 -0.021 0.000 0.300 17 A C 1.158 178.711 177.584 -0.051 0.000 1.048 17 A CA -0.121 51.773 52.037 -0.237 0.000 0.696 17 A CB 1.376 19.882 19.000 -0.823 0.000 1.278 17 A HN 1.472 nan 8.150 nan 0.000 0.405 18 S N 1.467 117.226 115.700 0.099 0.000 2.389 18 S HA -0.332 4.125 4.470 -0.021 0.000 0.229 18 S C 1.677 176.392 174.600 0.192 0.000 1.048 18 S CA 2.306 60.658 58.200 0.253 0.000 1.117 18 S CB -0.973 62.462 63.200 0.392 0.000 1.020 18 S HN 1.070 nan 8.310 nan 0.000 0.430 19 Y N 2.684 123.038 120.300 0.089 0.000 2.333 19 Y HA -0.039 4.498 4.550 -0.022 0.000 0.290 19 Y C 2.637 178.447 175.900 -0.150 0.000 1.144 19 Y CA 1.649 59.764 58.100 0.025 0.000 1.228 19 Y CB -0.432 38.107 38.460 0.132 0.000 0.985 19 Y HN 0.421 nan 8.280 nan 0.000 0.542 20 Q N -0.619 119.054 119.800 -0.211 0.000 2.311 20 Q HA -0.003 4.324 4.340 -0.021 0.000 0.203 20 Q C 1.887 177.799 176.000 -0.147 0.000 0.954 20 Q CA 1.556 57.172 55.803 -0.311 0.000 0.885 20 Q CB 0.159 28.657 28.738 -0.399 0.000 0.963 20 Q HN 0.751 nan 8.270 nan 0.000 0.471 21 I N -4.303 116.211 120.570 -0.092 0.000 4.433 21 I HA 0.170 4.327 4.170 -0.021 0.000 0.322 21 I C 1.478 177.646 176.117 0.086 0.000 1.284 21 I CA 0.046 61.346 61.300 -0.000 0.000 1.269 21 I CB 0.267 38.230 38.000 -0.061 0.000 1.219 21 I HN -0.116 nan 8.210 nan 0.000 0.436 22 E N 2.417 122.662 120.200 0.075 0.000 2.028 22 E HA 0.209 4.546 4.350 -0.021 0.000 0.190 22 E C 1.333 177.979 176.600 0.077 0.000 0.984 22 E CA 0.989 57.502 56.400 0.188 0.000 0.800 22 E CB -0.212 29.619 29.700 0.218 0.000 0.758 22 E HN 0.630 nan 8.360 nan 0.000 0.448 23 G N 0.456 109.205 108.800 -0.085 0.000 2.750 23 G HA2 -0.309 3.638 3.960 -0.021 0.000 0.228 23 G HA3 -0.309 3.638 3.960 -0.021 0.000 0.228 23 G C 0.092 174.881 174.900 -0.184 0.000 1.367 23 G CA -0.214 44.813 45.100 -0.121 0.000 0.871 23 G HN 0.378 nan 8.290 nan 0.000 0.560 24 S N -0.647 114.944 115.700 -0.181 0.000 3.559 24 S HA -0.175 4.282 4.470 -0.021 0.000 0.369 24 S C -0.439 173.927 174.600 -0.390 0.000 0.987 24 S CA 1.446 59.458 58.200 -0.313 0.000 1.187 24 S CB -0.984 61.921 63.200 -0.492 0.000 0.914 24 S HN 1.031 nan 8.310 nan 0.000 0.480 25 P HA -0.044 nan 4.420 nan 0.000 0.220 25 P C 0.963 178.148 177.300 -0.192 0.000 1.148 25 P CA 0.959 63.986 63.100 -0.122 0.000 0.803 25 P CB 0.016 31.762 31.700 0.077 0.000 0.782 26 L N -1.811 119.279 121.223 -0.222 0.000 2.693 26 L HA 0.320 4.648 4.340 -0.021 0.000 0.235 26 L C 1.173 177.939 176.870 -0.174 0.000 1.127 26 L CA -0.559 54.158 54.840 -0.204 0.000 0.914 26 L CB -0.281 41.648 42.059 -0.217 0.000 1.193 26 L HN -0.175 nan 8.230 nan 0.000 0.502 27 A N 0.162 122.835 122.820 -0.244 0.000 2.483 27 A HA 0.077 4.385 4.320 -0.021 0.000 0.238 27 A C 0.499 178.014 177.584 -0.116 0.000 1.070 27 A CA 0.068 51.988 52.037 -0.195 0.000 0.770 27 A CB -0.041 18.773 19.000 -0.311 0.000 1.008 27 A HN 0.523 nan 8.150 nan 0.000 0.497 28 D N 0.515 120.902 120.400 -0.022 0.000 2.723 28 D HA -0.187 4.440 4.640 -0.021 0.000 0.236 28 D C 0.952 177.266 176.300 0.024 0.000 1.138 28 D CA 2.298 56.317 54.000 0.032 0.000 0.676 28 D CB -1.527 39.334 40.800 0.103 0.000 1.069 28 D HN 1.989 nan 8.370 nan 0.000 0.430 29 G N -1.443 107.357 108.800 -0.002 0.000 2.159 29 G HA2 -0.121 3.826 3.960 -0.021 0.000 0.256 29 G HA3 -0.121 3.826 3.960 -0.021 0.000 0.256 29 G C 0.494 175.396 174.900 0.003 0.000 0.977 29 G CA 0.651 45.754 45.100 0.005 0.000 0.652 29 G HN 1.230 nan 8.290 nan 0.000 0.531 30 A N 0.313 123.122 122.820 -0.018 0.000 2.440 30 A HA 0.687 4.994 4.320 -0.021 0.000 0.251 30 A C 1.198 178.760 177.584 -0.038 0.000 1.089 30 A CA 0.883 52.914 52.037 -0.010 0.000 0.779 30 A CB 0.462 19.442 19.000 -0.032 0.000 1.022 30 A HN 1.764 nan 8.150 nan 0.000 0.492 31 G N 1.384 110.175 108.800 -0.014 0.000 2.539 31 G HA2 0.463 4.410 3.960 -0.021 0.000 0.258 31 G HA3 0.463 4.410 3.960 -0.021 0.000 0.258 31 G C 0.269 175.136 174.900 -0.054 0.000 1.202 31 G CA -0.767 44.311 45.100 -0.036 0.000 0.851 31 G HN 0.756 nan 8.290 nan 0.000 0.556 32 M N 1.011 120.561 119.600 -0.083 0.000 2.252 32 M HA 0.169 4.636 4.480 -0.021 0.000 0.333 32 M C 1.002 177.327 176.300 0.041 0.000 1.111 32 M CA 0.083 55.313 55.300 -0.117 0.000 1.140 32 M CB 0.861 33.353 32.600 -0.181 0.000 1.538 32 M HN 0.645 nan 8.290 nan 0.000 0.448 33 S N 2.143 117.901 115.700 0.097 0.000 2.722 33 S HA 0.457 4.914 4.470 -0.021 0.000 0.292 33 S C 0.928 175.659 174.600 0.217 0.000 1.135 33 S CA -1.001 57.302 58.200 0.173 0.000 1.003 33 S CB 0.807 64.133 63.200 0.209 0.000 1.067 33 S HN 0.788 nan 8.310 nan 0.000 0.546 34 I N -2.895 117.810 120.570 0.225 0.000 2.454 34 I HA 0.046 4.203 4.170 -0.021 0.000 0.254 34 I C 1.641 177.786 176.117 0.047 0.000 1.156 34 I CA 0.897 62.303 61.300 0.178 0.000 1.433 34 I CB -0.370 37.675 38.000 0.074 0.000 1.082 34 I HN 0.637 nan 8.210 nan 0.000 0.432 35 W N 0.867 122.179 121.300 0.019 0.000 2.518 35 W HA -0.045 4.603 4.660 -0.020 0.000 0.273 35 W C 2.655 179.156 176.519 -0.029 0.000 1.247 35 W CA 1.384 58.675 57.345 -0.091 0.000 1.288 35 W CB -0.269 28.912 29.460 -0.465 0.000 1.107 35 W HN 0.280 nan 8.180 nan 0.000 0.586 36 H N -0.128 119.007 119.070 0.109 0.000 2.293 36 H HA -0.181 4.362 4.556 -0.022 0.000 0.300 36 H C 2.442 177.878 175.328 0.180 0.000 1.082 36 H CA 3.055 59.239 56.048 0.227 0.000 1.308 36 H CB -0.363 29.445 29.762 0.077 0.000 1.375 36 H HN -0.014 nan 8.280 nan 0.000 0.495 37 T N -2.059 112.541 114.554 0.077 0.000 2.777 37 T HA -0.191 4.146 4.350 -0.021 0.000 0.266 37 T C 2.017 176.739 174.700 0.038 0.000 1.040 37 T CA 1.190 63.244 62.100 -0.076 0.000 1.141 37 T CB -0.888 67.799 68.868 -0.302 0.000 0.868 37 T HN 0.322 nan 8.240 nan 0.000 0.444 38 F N 3.268 123.173 119.950 -0.075 0.000 2.102 38 F HA -0.081 4.433 4.527 -0.022 0.000 0.298 38 F C 2.684 178.476 175.800 -0.013 0.000 1.105 38 F CA 1.768 59.683 58.000 -0.142 0.000 1.239 38 F CB -0.440 38.284 39.000 -0.460 0.000 0.991 38 F HN 0.341 nan 8.300 nan 0.000 0.474 39 S N -1.678 114.133 115.700 0.186 0.000 2.461 39 S HA -0.162 4.295 4.470 -0.021 0.000 0.228 39 S C 1.403 175.961 174.600 -0.070 0.000 1.005 39 S CA 0.999 59.297 58.200 0.164 0.000 0.942 39 S CB -0.981 62.492 63.200 0.456 0.000 0.776 39 S HN 0.547 nan 8.310 nan 0.000 0.514 40 H N 1.449 120.446 119.070 -0.123 0.000 2.543 40 H HA 0.303 4.846 4.556 -0.022 0.000 0.269 40 H C -0.151 175.091 175.328 -0.143 0.000 1.005 40 H CA 0.580 56.528 56.048 -0.166 0.000 1.146 40 H CB -0.123 29.469 29.762 -0.283 0.000 1.353 40 H HN 0.310 nan 8.280 nan 0.000 0.595 41 T N 2.700 117.197 114.554 -0.095 0.000 2.744 41 T HA 0.215 4.552 4.350 -0.021 0.000 0.291 41 T C -2.408 172.200 174.700 -0.154 0.000 0.957 41 T CA -1.646 60.375 62.100 -0.131 0.000 1.002 41 T CB 1.389 70.141 68.868 -0.193 0.000 0.919 41 T HN 0.007 nan 8.240 nan 0.000 0.468 42 P HA 0.258 nan 4.420 nan 0.000 0.264 42 P C 1.055 178.297 177.300 -0.097 0.000 1.193 42 P CA 0.777 63.826 63.100 -0.084 0.000 0.763 42 P CB 0.372 32.041 31.700 -0.052 0.000 0.810 43 G N 2.999 111.749 108.800 -0.084 0.000 2.194 43 G HA2 -0.247 3.700 3.960 -0.021 0.000 0.236 43 G HA3 -0.247 3.700 3.960 -0.021 0.000 0.236 43 G C 1.135 175.978 174.900 -0.095 0.000 0.987 43 G CA -0.063 44.996 45.100 -0.068 0.000 0.635 43 G HN 0.469 nan 8.290 nan 0.000 0.520 44 N N -0.338 118.242 118.700 -0.200 0.000 2.368 44 N HA 0.224 4.952 4.740 -0.021 0.000 0.176 44 N C 0.604 176.078 175.510 -0.060 0.000 1.021 44 N CA 1.268 54.125 53.050 -0.322 0.000 0.888 44 N CB 0.487 38.335 38.487 -1.064 0.000 0.995 44 N HN 0.409 nan 8.380 nan 0.000 0.437 45 V N 1.167 121.088 119.914 0.012 0.000 2.604 45 V HA 0.225 4.332 4.120 -0.021 0.000 0.305 45 V C 0.291 176.443 176.094 0.097 0.000 1.043 45 V CA -1.236 61.158 62.300 0.157 0.000 0.888 45 V CB 2.607 34.618 31.823 0.312 0.000 0.995 45 V HN -0.056 nan 8.190 nan 0.000 0.429 46 K N 3.426 123.879 120.400 0.088 0.000 2.550 46 K HA -0.022 4.285 4.320 -0.021 0.000 0.280 46 K C 0.700 177.337 176.600 0.062 0.000 0.987 46 K CA 0.604 56.925 56.287 0.058 0.000 1.048 46 K CB 0.016 32.539 32.500 0.039 0.000 0.879 46 K HN 0.814 nan 8.250 nan 0.000 0.491 47 N N 1.700 120.428 118.700 0.047 0.000 2.713 47 N HA -0.209 4.518 4.740 -0.021 0.000 0.251 47 N C 0.477 176.016 175.510 0.047 0.000 1.117 47 N CA 1.294 54.372 53.050 0.046 0.000 0.770 47 N CB -1.722 36.799 38.487 0.057 0.000 1.137 47 N HN 0.995 nan 8.380 nan 0.000 0.566 48 G N -0.196 108.630 108.800 0.043 0.000 2.258 48 G HA2 -0.329 3.618 3.960 -0.021 0.000 0.274 48 G HA3 -0.329 3.618 3.960 -0.021 0.000 0.274 48 G C -0.218 174.713 174.900 0.052 0.000 1.021 48 G CA 0.626 45.740 45.100 0.025 0.000 0.798 48 G HN 0.545 nan 8.290 nan 0.000 0.507 49 D N 0.333 120.822 120.400 0.148 0.000 2.382 49 D HA 0.509 5.136 4.640 -0.021 0.000 0.240 49 D C 1.176 177.631 176.300 0.259 0.000 1.146 49 D CA 1.287 55.443 54.000 0.260 0.000 0.897 49 D CB 1.162 42.199 40.800 0.396 0.000 1.197 49 D HN 0.581 nan 8.370 nan 0.000 0.432 50 T N -3.031 111.585 114.554 0.104 0.000 2.838 50 T HA 0.594 4.931 4.350 -0.021 0.000 0.292 50 T C 0.752 175.152 174.700 -0.500 0.000 1.113 50 T CA -0.908 61.084 62.100 -0.180 0.000 1.008 50 T CB 1.539 70.256 68.868 -0.252 0.000 1.259 50 T HN 0.182 nan 8.240 nan 0.000 0.520 51 G N -0.145 108.226 108.800 -0.716 0.000 3.440 51 G HA2 0.200 4.147 3.960 -0.021 0.000 0.263 51 G HA3 0.200 4.147 3.960 -0.021 0.000 0.263 51 G C 0.483 175.128 174.900 -0.426 0.000 1.236 51 G CA -0.245 44.278 45.100 -0.962 0.000 0.927 51 G HN 0.724 nan 8.290 nan 0.000 0.530 52 D N 0.163 120.484 120.400 -0.131 0.000 2.123 52 D HA -0.103 4.524 4.640 -0.021 0.000 0.196 52 D C 2.369 178.626 176.300 -0.072 0.000 0.992 52 D CA 0.982 54.976 54.000 -0.010 0.000 0.833 52 D CB 0.384 41.217 40.800 0.056 0.000 0.954 52 D HN 0.282 nan 8.370 nan 0.000 0.455 53 V N -0.527 119.326 119.914 -0.102 0.000 2.948 53 V HA 0.353 4.460 4.120 -0.021 0.000 0.234 53 V C 1.368 177.413 176.094 -0.081 0.000 1.205 53 V CA 0.682 62.929 62.300 -0.088 0.000 1.234 53 V CB -0.141 31.621 31.823 -0.102 0.000 1.020 53 V HN 0.310 nan 8.190 nan 0.000 0.491 54 A N 0.087 122.839 122.820 -0.114 0.000 5.295 54 A HA -0.382 3.925 4.320 -0.021 0.000 0.313 54 A C 1.405 179.034 177.584 0.075 0.000 1.912 54 A CA 1.934 53.982 52.037 0.018 0.000 0.714 54 A CB -2.040 16.958 19.000 -0.003 0.000 1.319 54 A HN 0.672 nan 8.150 nan 0.000 0.375 55 C N -0.026 119.367 119.300 0.154 0.000 2.855 55 C HA 0.475 4.922 4.460 -0.021 0.000 0.279 55 C C 0.906 175.982 174.990 0.144 0.000 1.270 55 C CA 0.852 59.981 59.018 0.184 0.000 1.702 55 C CB -0.981 26.863 27.740 0.173 0.000 1.949 55 C HN 1.032 nan 8.230 nan 0.000 0.618 56 D N 0.631 121.103 120.400 0.121 0.000 2.701 56 D HA -0.273 4.354 4.640 -0.021 0.000 0.235 56 D C 0.694 177.112 176.300 0.196 0.000 1.155 56 D CA 0.974 55.051 54.000 0.129 0.000 0.649 56 D CB -1.385 39.462 40.800 0.078 0.000 1.050 56 D HN 0.765 nan 8.370 nan 0.000 0.425 57 H N -1.364 117.804 119.070 0.163 0.000 2.491 57 H HA -0.115 4.428 4.556 -0.022 0.000 0.290 57 H C 1.713 177.275 175.328 0.389 0.000 1.050 57 H CA 1.784 57.975 56.048 0.238 0.000 1.309 57 H CB -0.142 29.758 29.762 0.229 0.000 1.392 57 H HN 0.441 nan 8.280 nan 0.000 0.554 58 Y N 0.719 121.144 120.300 0.209 0.000 2.193 58 Y HA -0.247 4.290 4.550 -0.022 0.000 0.285 58 Y C 1.667 177.669 175.900 0.170 0.000 1.166 58 Y CA 1.983 60.079 58.100 -0.006 0.000 1.181 58 Y CB -0.110 38.209 38.460 -0.235 0.000 0.976 58 Y HN 0.365 nan 8.280 nan 0.000 0.520 59 N N -0.608 118.205 118.700 0.187 0.000 2.432 59 N HA 0.051 4.779 4.740 -0.021 0.000 0.174 59 N C 0.790 176.318 175.510 0.030 0.000 1.037 59 N CA 0.575 53.695 53.050 0.116 0.000 0.892 59 N CB 0.046 38.580 38.487 0.079 0.000 1.049 59 N HN 0.331 nan 8.380 nan 0.000 0.442 60 R N 1.127 121.620 120.500 -0.012 0.000 2.609 60 R HA 0.141 4.468 4.340 -0.021 0.000 0.326 60 R C 1.397 177.524 176.300 -0.288 0.000 1.090 60 R CA -0.319 55.680 56.100 -0.167 0.000 1.072 60 R CB -0.128 30.131 30.300 -0.069 0.000 1.330 60 R HN 0.355 nan 8.270 nan 0.000 0.572 61 W N 1.051 122.108 121.300 -0.406 0.000 2.358 61 W HA -0.129 4.518 4.660 -0.022 0.000 0.303 61 W C 1.212 177.534 176.519 -0.328 0.000 1.208 61 W CA 0.681 57.622 57.345 -0.672 0.000 1.274 61 W CB -0.693 28.362 29.460 -0.675 0.000 1.138 61 W HN 0.043 nan 8.180 nan 0.000 0.515 62 K N 1.374 121.143 120.400 -1.052 0.000 2.009 62 K HA -0.279 4.028 4.320 -0.021 0.000 0.210 62 K C 2.320 178.677 176.600 -0.406 0.000 1.049 62 K CA 2.281 58.064 56.287 -0.840 0.000 0.929 62 K CB -0.505 31.308 32.500 -1.145 0.000 0.714 62 K HN 0.188 nan 8.250 nan 0.000 0.440 63 E N 0.451 120.432 120.200 -0.365 0.000 2.070 63 E HA -0.260 4.078 4.350 -0.021 0.000 0.197 63 E C 1.361 177.873 176.600 -0.147 0.000 1.004 63 E CA 1.961 58.232 56.400 -0.215 0.000 0.805 63 E CB -0.090 29.500 29.700 -0.182 0.000 0.744 63 E HN 0.317 nan 8.360 nan 0.000 0.451 64 D N 0.512 120.841 120.400 -0.119 0.000 2.123 64 D HA -0.156 4.471 4.640 -0.021 0.000 0.196 64 D C 2.101 178.329 176.300 -0.119 0.000 0.992 64 D CA 1.117 55.082 54.000 -0.058 0.000 0.833 64 D CB -0.254 40.607 40.800 0.102 0.000 0.954 64 D HN 0.358 nan 8.370 nan 0.000 0.455 65 I N 0.933 121.426 120.570 -0.128 0.000 2.315 65 I HA -0.217 3.940 4.170 -0.021 0.000 0.248 65 I C 2.152 178.198 176.117 -0.118 0.000 1.117 65 I CA 1.054 62.261 61.300 -0.155 0.000 1.404 65 I CB -0.182 37.767 38.000 -0.086 0.000 1.071 65 I HN -0.037 nan 8.210 nan 0.000 0.419 66 E N 0.875 121.007 120.200 -0.112 0.000 2.150 66 E HA -0.178 4.159 4.350 -0.021 0.000 0.193 66 E C 2.254 178.811 176.600 -0.071 0.000 0.985 66 E CA 1.094 57.441 56.400 -0.088 0.000 0.814 66 E CB -0.047 29.593 29.700 -0.100 0.000 0.752 66 E HN 0.502 nan 8.360 nan 0.000 0.466 67 I N 0.910 121.433 120.570 -0.078 0.000 2.226 67 I HA -0.290 3.867 4.170 -0.021 0.000 0.245 67 I C 2.278 178.362 176.117 -0.055 0.000 1.100 67 I CA 1.085 62.347 61.300 -0.062 0.000 1.374 67 I CB -0.345 37.614 38.000 -0.069 0.000 1.057 67 I HN 0.112 nan 8.210 nan 0.000 0.413 68 I N 0.559 121.081 120.570 -0.079 0.000 2.127 68 I HA -0.324 3.833 4.170 -0.021 0.000 0.241 68 I C 2.720 178.821 176.117 -0.026 0.000 1.075 68 I CA 1.685 62.950 61.300 -0.058 0.000 1.334 68 I CB -0.590 37.341 38.000 -0.115 0.000 1.040 68 I HN 0.312 nan 8.210 nan 0.000 0.405 69 E N 1.720 121.899 120.200 -0.035 0.000 2.038 69 E HA -0.315 4.023 4.350 -0.021 0.000 0.195 69 E C 2.422 179.014 176.600 -0.015 0.000 1.000 69 E CA 2.303 58.691 56.400 -0.019 0.000 0.803 69 E CB -0.048 29.637 29.700 -0.024 0.000 0.750 69 E HN 0.446 nan 8.360 nan 0.000 0.448 70 K N 0.814 121.203 120.400 -0.017 0.000 2.280 70 K HA -0.075 4.232 4.320 -0.021 0.000 0.202 70 K C 2.008 178.614 176.600 0.010 0.000 1.047 70 K CA 1.456 57.741 56.287 -0.004 0.000 0.942 70 K CB -0.682 31.817 32.500 -0.001 0.000 0.739 70 K HN 0.223 nan 8.250 nan 0.000 0.457 71 L N -1.088 120.136 121.223 0.002 0.000 2.567 71 L HA 0.223 4.551 4.340 -0.021 0.000 0.225 71 L C 1.837 178.694 176.870 -0.021 0.000 1.119 71 L CA 0.470 55.313 54.840 0.006 0.000 0.871 71 L CB 0.133 42.202 42.059 0.017 0.000 1.036 71 L HN 0.558 nan 8.230 nan 0.000 0.459 72 G N 0.486 109.275 108.800 -0.018 0.000 2.166 72 G HA2 -0.280 3.667 3.960 -0.021 0.000 0.260 72 G HA3 -0.280 3.667 3.960 -0.021 0.000 0.260 72 G C 0.426 175.309 174.900 -0.027 0.000 0.986 72 G CA 0.271 45.353 45.100 -0.028 0.000 0.683 72 G HN 0.137 nan 8.290 nan 0.000 0.527 73 V N 0.058 119.971 119.914 -0.002 0.000 2.694 73 V HA 0.409 4.517 4.120 -0.021 0.000 0.306 73 V C 1.742 177.871 176.094 0.059 0.000 1.054 73 V CA 1.989 64.316 62.300 0.045 0.000 1.161 73 V CB 0.914 32.817 31.823 0.134 0.000 0.916 73 V HN 0.774 nan 8.190 nan 0.000 0.490 74 K N 2.843 123.285 120.400 0.069 0.000 2.361 74 K HA 0.710 5.017 4.320 -0.021 0.000 0.194 74 K C 0.584 177.228 176.600 0.073 0.000 1.032 74 K CA 0.836 57.162 56.287 0.065 0.000 1.048 74 K CB 0.495 33.034 32.500 0.066 0.000 0.842 74 K HN 1.098 nan 8.250 nan 0.000 0.526 75 A N -0.079 122.772 122.820 0.052 0.000 2.414 75 A HA 0.668 4.975 4.320 -0.021 0.000 0.306 75 A C -1.790 175.978 177.584 0.306 0.000 1.054 75 A CA -0.617 51.485 52.037 0.108 0.000 0.724 75 A CB 1.019 19.917 19.000 -0.169 0.000 1.267 75 A HN 0.465 nan 8.150 nan 0.000 0.418 76 Y N 2.041 122.514 120.300 0.288 0.000 2.338 76 Y HA 0.531 5.068 4.550 -0.022 0.000 0.328 76 Y C 0.120 176.277 175.900 0.427 0.000 0.965 76 Y CA -0.976 57.325 58.100 0.336 0.000 1.208 76 Y CB 1.154 39.759 38.460 0.241 0.000 1.132 76 Y HN 0.747 nan 8.280 nan 0.000 0.469 77 R N 7.441 128.034 120.500 0.155 0.000 2.210 77 R HA 0.435 4.763 4.340 -0.021 0.000 0.338 77 R C -1.608 174.446 176.300 -0.410 0.000 1.062 77 R CA -0.199 55.773 56.100 -0.214 0.000 0.902 77 R CB -0.006 30.001 30.300 -0.490 0.000 1.050 77 R HN 0.565 nan 8.270 nan 0.000 0.461 78 F N 1.123 120.714 119.950 -0.598 0.000 2.603 78 F HA 0.600 5.113 4.527 -0.022 0.000 0.317 78 F C -0.845 174.809 175.800 -0.244 0.000 1.066 78 F CA -1.184 56.491 58.000 -0.541 0.000 0.941 78 F CB 1.407 39.968 39.000 -0.731 0.000 1.291 78 F HN 0.368 nan 8.300 nan 0.000 0.472 79 S N 1.958 117.641 115.700 -0.028 0.000 2.593 79 S HA 0.768 5.225 4.470 -0.021 0.000 0.297 79 S C -0.824 173.805 174.600 0.048 0.000 1.112 79 S CA -0.700 57.479 58.200 -0.035 0.000 1.043 79 S CB 1.287 64.536 63.200 0.081 0.000 1.054 79 S HN 0.717 nan 8.310 nan 0.000 0.516 80 I N 2.232 122.763 120.570 -0.065 0.000 2.359 80 I HA 0.266 4.423 4.170 -0.021 0.000 0.294 80 I C 0.469 176.716 176.117 0.217 0.000 0.987 80 I CA -0.436 60.737 61.300 -0.212 0.000 1.225 80 I CB 1.870 39.679 38.000 -0.318 0.000 1.366 80 I HN 0.746 nan 8.210 nan 0.000 0.466 81 S N 6.575 122.491 115.700 0.360 0.000 2.414 81 S HA -0.017 4.440 4.470 -0.021 0.000 0.290 81 S C 0.901 175.781 174.600 0.467 0.000 1.160 81 S CA -0.350 58.130 58.200 0.466 0.000 1.069 81 S CB 0.067 63.574 63.200 0.511 0.000 1.012 81 S HN 0.686 nan 8.310 nan 0.000 0.510 82 W N 7.558 128.956 121.300 0.164 0.000 2.302 82 W HA -0.080 4.567 4.660 -0.021 0.000 0.320 82 W C -1.301 175.174 176.519 -0.073 0.000 1.241 82 W CA 1.454 58.659 57.345 -0.234 0.000 1.264 82 W CB -1.691 27.507 29.460 -0.436 0.000 1.154 82 W HN 0.613 nan 8.180 nan 0.000 0.483 83 P HA -0.106 nan 4.420 nan 0.000 0.233 83 P C 1.411 178.814 177.300 0.171 0.000 1.167 83 P CA 1.414 64.594 63.100 0.133 0.000 0.770 83 P CB -0.292 31.446 31.700 0.063 0.000 0.837 84 R N -0.648 120.008 120.500 0.260 0.000 2.115 84 R HA 0.013 4.340 4.340 -0.021 0.000 0.226 84 R C 1.984 178.467 176.300 0.304 0.000 1.100 84 R CA 0.899 57.164 56.100 0.276 0.000 0.980 84 R CB -0.302 30.238 30.300 0.399 0.000 0.875 84 R HN 0.213 nan 8.270 nan 0.000 0.445 85 I N 0.091 120.872 120.570 0.351 0.000 2.628 85 I HA 0.011 4.168 4.170 -0.021 0.000 0.255 85 I C 0.817 177.081 176.117 0.245 0.000 1.119 85 I CA 0.939 62.439 61.300 0.334 0.000 1.448 85 I CB -0.198 38.053 38.000 0.417 0.000 1.133 85 I HN 0.016 nan 8.210 nan 0.000 0.438 86 L N 1.565 122.939 121.223 0.253 0.000 2.454 86 L HA 0.274 4.601 4.340 -0.021 0.000 0.258 86 L C -1.822 175.109 176.870 0.103 0.000 1.025 86 L CA -1.117 53.837 54.840 0.189 0.000 0.901 86 L CB 1.955 44.178 42.059 0.272 0.000 1.210 86 L HN -0.146 nan 8.230 nan 0.000 0.457 87 P HA -0.146 nan 4.420 nan 0.000 0.219 87 P C 0.584 177.855 177.300 -0.049 0.000 1.146 87 P CA 1.247 64.354 63.100 0.012 0.000 0.808 87 P CB 0.325 32.034 31.700 0.015 0.000 0.779 88 E N -1.760 118.401 120.200 -0.065 0.000 2.451 88 E HA 0.243 4.580 4.350 -0.021 0.000 0.194 88 E C 1.378 177.842 176.600 -0.227 0.000 1.027 88 E CA 0.272 56.593 56.400 -0.131 0.000 0.914 88 E CB -0.336 29.303 29.700 -0.101 0.000 1.054 88 E HN 0.111 nan 8.360 nan 0.000 0.461 89 G N 1.608 110.267 108.800 -0.234 0.000 2.609 89 G HA2 -0.378 3.570 3.960 -0.021 0.000 0.235 89 G HA3 -0.378 3.570 3.960 -0.021 0.000 0.235 89 G C 0.751 175.664 174.900 0.023 0.000 1.177 89 G CA 1.055 45.950 45.100 -0.342 0.000 0.707 89 G HN 0.464 nan 8.290 nan 0.000 0.513 90 T N -3.097 111.415 114.554 -0.070 0.000 2.887 90 T HA 0.842 5.179 4.350 -0.021 0.000 0.292 90 T C 1.191 175.898 174.700 0.012 0.000 1.087 90 T CA 0.841 62.959 62.100 0.029 0.000 1.009 90 T CB 1.945 70.799 68.868 -0.023 0.000 1.203 90 T HN 2.348 nan 8.240 nan 0.000 0.518 91 G N 1.062 109.886 108.800 0.039 0.000 2.742 91 G HA2 -0.154 3.794 3.960 -0.021 0.000 0.255 91 G HA3 -0.154 3.794 3.960 -0.021 0.000 0.255 91 G C 0.094 175.013 174.900 0.033 0.000 1.322 91 G CA 0.027 45.141 45.100 0.024 0.000 0.967 91 G HN 1.212 nan 8.290 nan 0.000 0.556 92 R N 0.441 120.956 120.500 0.025 0.000 2.421 92 R HA 0.505 4.832 4.340 -0.021 0.000 0.305 92 R C 0.580 176.911 176.300 0.052 0.000 1.039 92 R CA 0.502 56.621 56.100 0.031 0.000 1.003 92 R CB 0.078 30.392 30.300 0.022 0.000 0.959 92 R HN 1.153 nan 8.270 nan 0.000 0.427 93 V N 4.883 124.830 119.914 0.054 0.000 2.614 93 V HA 0.181 4.288 4.120 -0.021 0.000 0.291 93 V C 0.642 176.784 176.094 0.079 0.000 1.049 93 V CA -0.454 61.890 62.300 0.073 0.000 1.038 93 V CB 1.245 33.101 31.823 0.055 0.000 0.980 93 V HN 0.903 nan 8.190 nan 0.000 0.481 94 N N 3.359 122.124 118.700 0.109 0.000 2.469 94 N HA 0.134 4.861 4.740 -0.021 0.000 0.239 94 N C 0.765 176.354 175.510 0.131 0.000 1.053 94 N CA -0.226 52.891 53.050 0.111 0.000 0.937 94 N CB 1.342 39.903 38.487 0.123 0.000 1.163 94 N HN 0.644 nan 8.380 nan 0.000 0.509 95 Q N 3.483 123.345 119.800 0.103 0.000 2.152 95 Q HA -0.157 4.170 4.340 -0.021 0.000 0.206 95 Q C 0.961 177.042 176.000 0.135 0.000 0.985 95 Q CA 1.940 57.808 55.803 0.107 0.000 0.863 95 Q CB 0.109 28.894 28.738 0.078 0.000 0.904 95 Q HN 0.622 nan 8.270 nan 0.000 0.422 96 K N -1.306 119.169 120.400 0.126 0.000 2.211 96 K HA -0.037 4.270 4.320 -0.021 0.000 0.203 96 K C 1.860 178.576 176.600 0.193 0.000 1.050 96 K CA 1.005 57.373 56.287 0.135 0.000 0.945 96 K CB -0.322 32.244 32.500 0.109 0.000 0.732 96 K HN 0.401 nan 8.250 nan 0.000 0.451 97 G N 0.805 109.747 108.800 0.237 0.000 2.403 97 G HA2 -0.171 3.776 3.960 -0.021 0.000 0.216 97 G HA3 -0.171 3.776 3.960 -0.021 0.000 0.216 97 G C 1.410 176.590 174.900 0.465 0.000 1.154 97 G CA 0.292 45.604 45.100 0.352 0.000 0.784 97 G HN 0.080 nan 8.290 nan 0.000 0.538 98 L N 0.620 122.081 121.223 0.397 0.000 2.017 98 L HA -0.087 4.240 4.340 -0.021 0.000 0.208 98 L C 2.569 179.673 176.870 0.390 0.000 1.073 98 L CA 1.274 56.400 54.840 0.477 0.000 0.745 98 L CB -0.426 41.791 42.059 0.265 0.000 0.894 98 L HN 0.089 nan 8.230 nan 0.000 0.432 99 D N -0.140 120.398 120.400 0.230 0.000 2.116 99 D HA -0.249 4.378 4.640 -0.021 0.000 0.193 99 D C 1.888 178.196 176.300 0.014 0.000 0.998 99 D CA 1.334 55.404 54.000 0.117 0.000 0.836 99 D CB -0.366 40.485 40.800 0.085 0.000 0.951 99 D HN 0.200 nan 8.370 nan 0.000 0.449 100 F N 0.575 120.428 119.950 -0.163 0.000 2.095 100 F HA -0.270 4.244 4.527 -0.021 0.000 0.298 100 F C 2.021 177.485 175.800 -0.559 0.000 1.104 100 F CA 1.417 59.136 58.000 -0.468 0.000 1.232 100 F CB -0.588 38.109 39.000 -0.505 0.000 0.987 100 F HN -0.031 nan 8.300 nan 0.000 0.475 101 Y N 0.002 120.148 120.300 -0.256 0.000 2.337 101 Y HA -0.079 4.457 4.550 -0.022 0.000 0.293 101 Y C 2.428 178.036 175.900 -0.487 0.000 1.123 101 Y CA 1.094 58.904 58.100 -0.484 0.000 1.201 101 Y CB -1.079 37.188 38.460 -0.321 0.000 1.011 101 Y HN 0.057 nan 8.280 nan 0.000 0.545 102 N N 0.483 119.112 118.700 -0.118 0.000 2.104 102 N HA -0.154 4.573 4.740 -0.021 0.000 0.190 102 N C 1.813 177.235 175.510 -0.147 0.000 1.024 102 N CA 1.226 54.254 53.050 -0.037 0.000 0.853 102 N CB -0.266 38.320 38.487 0.165 0.000 1.008 102 N HN 0.373 nan 8.380 nan 0.000 0.424 103 R N 0.389 120.713 120.500 -0.293 0.000 2.096 103 R HA -0.009 4.318 4.340 -0.021 0.000 0.235 103 R C 2.271 178.320 176.300 -0.419 0.000 1.127 103 R CA 0.859 56.734 56.100 -0.375 0.000 0.968 103 R CB -0.319 29.587 30.300 -0.657 0.000 0.861 103 R HN 0.252 nan 8.270 nan 0.000 0.440 104 I N 0.552 120.743 120.570 -0.632 0.000 2.252 104 I HA -0.275 3.882 4.170 -0.021 0.000 0.245 104 I C 2.251 178.237 176.117 -0.218 0.000 1.102 104 I CA 1.324 62.353 61.300 -0.452 0.000 1.385 104 I CB -0.127 37.465 38.000 -0.680 0.000 1.064 104 I HN 0.116 nan 8.210 nan 0.000 0.414 105 I N 0.425 120.885 120.570 -0.183 0.000 2.179 105 I HA -0.303 3.854 4.170 -0.021 0.000 0.242 105 I C 2.083 178.203 176.117 0.005 0.000 1.088 105 I CA 1.340 62.615 61.300 -0.041 0.000 1.357 105 I CB -0.459 37.517 38.000 -0.040 0.000 1.051 105 I HN 0.244 nan 8.210 nan 0.000 0.409 106 D N 0.532 120.928 120.400 -0.006 0.000 2.078 106 D HA -0.153 4.474 4.640 -0.021 0.000 0.193 106 D C 2.186 178.512 176.300 0.045 0.000 0.990 106 D CA 1.866 55.885 54.000 0.031 0.000 0.827 106 D CB -0.712 40.108 40.800 0.032 0.000 0.975 106 D HN 0.237 nan 8.370 nan 0.000 0.451 107 T N 1.832 116.421 114.554 0.058 0.000 2.624 107 T HA -0.187 4.150 4.350 -0.021 0.000 0.268 107 T C 2.266 176.999 174.700 0.055 0.000 1.041 107 T CA 0.979 63.127 62.100 0.082 0.000 1.159 107 T CB -0.584 68.385 68.868 0.170 0.000 0.863 107 T HN 0.119 nan 8.240 nan 0.000 0.434 108 L N -0.180 121.074 121.223 0.051 0.000 2.012 108 L HA -0.133 4.194 4.340 -0.021 0.000 0.210 108 L C 2.502 179.415 176.870 0.072 0.000 1.073 108 L CA 1.039 55.921 54.840 0.069 0.000 0.748 108 L CB -0.582 41.544 42.059 0.111 0.000 0.891 108 L HN 0.196 nan 8.230 nan 0.000 0.431 109 L N -0.465 120.799 121.223 0.068 0.000 2.056 109 L HA -0.194 4.133 4.340 -0.021 0.000 0.207 109 L C 2.514 179.417 176.870 0.053 0.000 1.078 109 L CA 1.608 56.487 54.840 0.065 0.000 0.749 109 L CB -0.599 41.499 42.059 0.065 0.000 0.901 109 L HN 0.202 nan 8.230 nan 0.000 0.433 110 E N -0.273 119.955 120.200 0.047 0.000 2.070 110 E HA -0.265 4.072 4.350 -0.021 0.000 0.197 110 E C 1.625 178.244 176.600 0.032 0.000 1.004 110 E CA 1.416 57.838 56.400 0.038 0.000 0.805 110 E CB -0.084 29.638 29.700 0.035 0.000 0.744 110 E HN 0.458 nan 8.360 nan 0.000 0.451 111 K N -0.419 120.000 120.400 0.032 0.000 2.458 111 K HA 0.095 4.402 4.320 -0.021 0.000 0.194 111 K C 0.731 177.352 176.600 0.034 0.000 1.024 111 K CA 0.408 56.710 56.287 0.025 0.000 1.108 111 K CB 0.584 33.093 32.500 0.014 0.000 0.846 111 K HN 0.205 nan 8.250 nan 0.000 0.518 112 G N 2.359 111.185 108.800 0.044 0.000 2.305 112 G HA2 -0.268 3.679 3.960 -0.021 0.000 0.287 112 G HA3 -0.268 3.679 3.960 -0.021 0.000 0.287 112 G C -0.062 174.878 174.900 0.065 0.000 1.036 112 G CA 0.057 45.188 45.100 0.053 0.000 0.887 112 G HN 0.313 nan 8.290 nan 0.000 0.505 113 I N 0.827 121.444 120.570 0.079 0.000 2.336 113 I HA 0.272 4.429 4.170 -0.021 0.000 0.292 113 I C 0.696 176.901 176.117 0.147 0.000 0.991 113 I CA -0.590 60.775 61.300 0.109 0.000 1.227 113 I CB 1.637 39.702 38.000 0.109 0.000 1.366 113 I HN -0.006 nan 8.210 nan 0.000 0.466 114 T N 8.205 122.860 114.554 0.168 0.000 2.752 114 T HA 0.202 4.539 4.350 -0.021 0.000 0.295 114 T C -2.337 172.542 174.700 0.298 0.000 0.923 114 T CA -0.958 61.265 62.100 0.205 0.000 1.112 114 T CB 0.271 69.271 68.868 0.220 0.000 0.884 114 T HN 0.347 nan 8.240 nan 0.000 0.525 115 P HA 0.302 nan 4.420 nan 0.000 0.282 115 P C -0.948 176.429 177.300 0.128 0.000 1.262 115 P CA -0.518 62.736 63.100 0.256 0.000 0.773 115 P CB 0.328 32.148 31.700 0.199 0.000 0.879 116 F N 2.796 122.647 119.950 -0.165 0.000 2.361 116 F HA 0.219 4.734 4.527 -0.020 0.000 0.364 116 F C 0.367 175.781 175.800 -0.644 0.000 1.120 116 F CA -0.809 56.958 58.000 -0.387 0.000 1.102 116 F CB 1.288 40.048 39.000 -0.401 0.000 1.183 116 F HN 0.017 nan 8.300 nan 0.000 0.476 117 V N 3.571 123.037 119.914 -0.747 0.000 2.383 117 V HA 0.272 4.379 4.120 -0.021 0.000 0.275 117 V C 0.090 175.920 176.094 -0.439 0.000 1.036 117 V CA -0.638 61.108 62.300 -0.922 0.000 0.889 117 V CB 1.360 32.456 31.823 -1.213 0.000 0.985 117 V HN 0.693 nan 8.190 nan 0.000 0.459 118 T N 6.811 121.168 114.554 -0.329 0.000 2.729 118 T HA 0.370 4.707 4.350 -0.021 0.000 0.296 118 T C 1.434 176.156 174.700 0.038 0.000 0.928 118 T CA -0.124 61.937 62.100 -0.065 0.000 1.045 118 T CB 0.800 69.679 68.868 0.017 0.000 0.902 118 T HN 0.418 nan 8.240 nan 0.000 0.500 119 I N 1.676 122.345 120.570 0.164 0.000 2.202 119 I HA -0.073 4.084 4.170 -0.021 0.000 0.242 119 I C 0.479 176.886 176.117 0.483 0.000 1.091 119 I CA 1.244 62.662 61.300 0.197 0.000 1.368 119 I CB 0.064 38.099 38.000 0.059 0.000 1.058 119 I HN 0.559 nan 8.210 nan 0.000 0.410 120 Y N 0.129 120.687 120.300 0.430 0.000 2.363 120 Y HA 0.337 4.874 4.550 -0.021 0.000 0.325 120 Y C -0.285 175.862 175.900 0.411 0.000 0.984 120 Y CA -0.933 57.510 58.100 0.572 0.000 1.248 120 Y CB 0.587 39.497 38.460 0.751 0.000 1.116 120 Y HN 0.033 nan 8.280 nan 0.000 0.470 121 H N 6.283 125.247 119.070 -0.178 0.000 2.534 121 H HA 0.213 4.756 4.556 -0.022 0.000 0.250 121 H C -0.794 174.312 175.328 -0.371 0.000 1.256 121 H CA -0.110 55.734 56.048 -0.340 0.000 1.000 121 H CB 0.041 29.666 29.762 -0.227 0.000 1.801 121 H HN 0.844 nan 8.280 nan 0.000 0.569 122 W N -0.288 120.477 121.300 -0.892 0.000 1.124 122 W HA -0.208 4.439 4.660 -0.021 0.000 0.238 122 W C -0.331 176.222 176.519 0.057 0.000 0.984 122 W CA 0.589 57.670 57.345 -0.439 0.000 0.381 122 W CB -2.063 27.236 29.460 -0.269 0.000 1.990 122 W HN 0.554 nan 8.180 nan 0.000 1.123 123 D N 1.544 122.108 120.400 0.274 0.000 2.896 123 D HA 0.386 5.013 4.640 -0.021 0.000 0.240 123 D C 0.359 176.930 176.300 0.451 0.000 1.193 123 D CA -0.258 53.995 54.000 0.422 0.000 0.983 123 D CB -0.426 40.614 40.800 0.400 0.000 1.074 123 D HN 0.099 nan 8.370 nan 0.000 0.496 124 L N 1.093 122.648 121.223 0.552 0.000 2.490 124 L HA 0.209 4.536 4.340 -0.021 0.000 0.274 124 L C -2.320 174.561 176.870 0.017 0.000 1.201 124 L CA -1.188 53.865 54.840 0.355 0.000 0.869 124 L CB 0.257 42.486 42.059 0.282 0.000 1.123 124 L HN -0.009 nan 8.230 nan 0.000 0.484 125 P HA -0.062 nan 4.420 nan 0.000 0.263 125 P C 0.132 177.316 177.300 -0.193 0.000 1.195 125 P CA 0.260 63.183 63.100 -0.296 0.000 0.762 125 P CB 0.227 31.554 31.700 -0.623 0.000 0.799 126 F N 4.987 124.833 119.950 -0.174 0.000 2.154 126 F HA -0.277 4.237 4.527 -0.022 0.000 0.301 126 F C 2.118 177.802 175.800 -0.193 0.000 1.087 126 F CA 2.117 60.033 58.000 -0.139 0.000 1.274 126 F CB -0.702 38.251 39.000 -0.077 0.000 1.009 126 F HN 0.366 nan 8.300 nan 0.000 0.485 127 A N 0.211 122.896 122.820 -0.225 0.000 1.940 127 A HA -0.174 4.133 4.320 -0.021 0.000 0.219 127 A C 2.288 179.571 177.584 -0.501 0.000 1.176 127 A CA 1.937 53.772 52.037 -0.337 0.000 0.631 127 A CB -1.070 17.770 19.000 -0.266 0.000 0.814 127 A HN 0.500 nan 8.150 nan 0.000 0.446 128 L N -1.576 119.295 121.223 -0.586 0.000 2.209 128 L HA -0.111 4.216 4.340 -0.021 0.000 0.207 128 L C 2.707 179.292 176.870 -0.475 0.000 1.094 128 L CA 1.149 55.548 54.840 -0.735 0.000 0.790 128 L CB -0.399 41.132 42.059 -0.880 0.000 0.932 128 L HN 0.396 nan 8.230 nan 0.000 0.447 129 Q N 0.970 120.511 119.800 -0.432 0.000 2.124 129 Q HA -0.163 4.164 4.340 -0.021 0.000 0.202 129 Q C 2.136 177.915 176.000 -0.368 0.000 0.977 129 Q CA 1.651 57.251 55.803 -0.339 0.000 0.850 129 Q CB -0.349 28.182 28.738 -0.344 0.000 0.901 129 Q HN 0.463 nan 8.270 nan 0.000 0.429 130 L N -0.208 120.697 121.223 -0.530 0.000 2.187 130 L HA -0.157 4.170 4.340 -0.021 0.000 0.213 130 L C 1.557 178.291 176.870 -0.226 0.000 1.100 130 L CA 1.270 55.870 54.840 -0.400 0.000 0.765 130 L CB -0.230 41.574 42.059 -0.425 0.000 0.904 130 L HN 0.099 nan 8.230 nan 0.000 0.437 131 K N -0.334 119.937 120.400 -0.215 0.000 2.446 131 K HA 0.219 4.526 4.320 -0.021 0.000 0.203 131 K C 1.078 177.727 176.600 0.082 0.000 1.027 131 K CA 0.493 56.746 56.287 -0.058 0.000 1.166 131 K CB 0.583 33.026 32.500 -0.095 0.000 0.869 131 K HN 0.326 nan 8.250 nan 0.000 0.504 132 G N 0.322 109.126 108.800 0.006 0.000 2.213 132 G HA2 -0.274 3.673 3.960 -0.021 0.000 0.226 132 G HA3 -0.274 3.673 3.960 -0.021 0.000 0.226 132 G C 0.716 175.650 174.900 0.057 0.000 0.992 132 G CA -0.080 45.045 45.100 0.042 0.000 0.632 132 G HN 0.589 nan 8.290 nan 0.000 0.511 133 G N -0.189 108.646 108.800 0.059 0.000 2.652 133 G HA2 -0.367 3.580 3.960 -0.021 0.000 0.318 133 G HA3 -0.367 3.580 3.960 -0.021 0.000 0.318 133 G C 0.951 175.780 174.900 -0.119 0.000 1.295 133 G CA 1.292 46.357 45.100 -0.058 0.000 0.999 133 G HN 1.102 nan 8.290 nan 0.000 0.548 134 W N 1.326 122.652 121.300 0.044 0.000 2.611 134 W HA 0.334 4.982 4.660 -0.021 0.000 0.251 134 W C 2.913 179.342 176.519 -0.149 0.000 1.265 134 W CA 1.118 58.408 57.345 -0.090 0.000 1.295 134 W CB -0.243 29.112 29.460 -0.176 0.000 1.129 134 W HN 0.709 nan 8.180 nan 0.000 0.630 135 A N 0.052 122.906 122.820 0.055 0.000 2.067 135 A HA -0.126 4.181 4.320 -0.021 0.000 0.219 135 A C 1.140 178.723 177.584 -0.002 0.000 1.158 135 A CA 0.865 52.907 52.037 0.009 0.000 0.661 135 A CB -0.492 18.523 19.000 0.026 0.000 0.801 135 A HN 0.128 nan 8.150 nan 0.000 0.452 136 N N -0.103 118.571 118.700 -0.044 0.000 2.426 136 N HA 0.191 4.918 4.740 -0.021 0.000 0.275 136 N C 0.709 176.081 175.510 -0.231 0.000 1.019 136 N CA -0.342 52.639 53.050 -0.115 0.000 0.941 136 N CB 0.728 39.158 38.487 -0.095 0.000 1.123 136 N HN 0.246 nan 8.380 nan 0.000 0.486 137 R N 2.122 122.529 120.500 -0.156 0.000 2.200 137 R HA -0.119 4.208 4.340 -0.021 0.000 0.234 137 R C 0.832 176.946 176.300 -0.312 0.000 1.127 137 R CA 1.333 57.345 56.100 -0.147 0.000 0.989 137 R CB 0.163 30.427 30.300 -0.061 0.000 0.869 137 R HN 0.701 nan 8.270 nan 0.000 0.459 138 E N 0.495 120.388 120.200 -0.511 0.000 2.338 138 E HA -0.166 4.171 4.350 -0.021 0.000 0.197 138 E C 1.780 177.523 176.600 -1.429 0.000 1.007 138 E CA 0.491 56.407 56.400 -0.807 0.000 0.849 138 E CB -0.113 29.170 29.700 -0.694 0.000 0.774 138 E HN 0.347 nan 8.360 nan 0.000 0.506 139 I N 0.961 120.703 120.570 -1.380 0.000 2.423 139 I HA -0.303 3.854 4.170 -0.021 0.000 0.254 139 I C 2.224 178.172 176.117 -0.283 0.000 1.151 139 I CA 0.867 61.625 61.300 -0.903 0.000 1.421 139 I CB 0.010 37.658 38.000 -0.586 0.000 1.079 139 I HN 0.067 nan 8.210 nan 0.000 0.431 140 A N -0.145 122.547 122.820 -0.213 0.000 1.940 140 A HA -0.325 3.982 4.320 -0.021 0.000 0.219 140 A C 1.976 179.576 177.584 0.027 0.000 1.176 140 A CA 2.375 54.407 52.037 -0.009 0.000 0.631 140 A CB -0.824 18.161 19.000 -0.025 0.000 0.814 140 A HN 0.585 nan 8.150 nan 0.000 0.446 141 D N -1.708 118.633 120.400 -0.099 0.000 2.103 141 D HA -0.142 4.486 4.640 -0.021 0.000 0.199 141 D C 1.770 178.183 176.300 0.188 0.000 0.978 141 D CA 1.230 55.233 54.000 0.005 0.000 0.829 141 D CB -0.153 40.626 40.800 -0.036 0.000 0.981 141 D HN 0.558 nan 8.370 nan 0.000 0.464 142 W N 0.190 121.580 121.300 0.149 0.000 2.338 142 W HA -0.119 4.528 4.660 -0.022 0.000 0.304 142 W C 2.150 178.879 176.519 0.350 0.000 1.212 142 W CA 0.186 57.681 57.345 0.250 0.000 1.264 142 W CB -1.704 27.906 29.460 0.250 0.000 1.142 142 W HN 0.063 nan 8.180 nan 0.000 0.512 143 F N 1.110 121.281 119.950 0.369 0.000 2.186 143 F HA -0.045 4.469 4.527 -0.022 0.000 0.299 143 F C 2.403 178.183 175.800 -0.033 0.000 1.090 143 F CA 1.964 60.034 58.000 0.117 0.000 1.307 143 F CB -0.775 38.319 39.000 0.157 0.000 1.019 143 F HN -0.153 nan 8.300 nan 0.000 0.489 144 A N -0.142 122.716 122.820 0.064 0.000 1.883 144 A HA -0.272 4.035 4.320 -0.021 0.000 0.217 144 A C 2.279 179.772 177.584 -0.152 0.000 1.186 144 A CA 1.962 53.957 52.037 -0.069 0.000 0.624 144 A CB -1.056 17.957 19.000 0.022 0.000 0.822 144 A HN 0.542 nan 8.150 nan 0.000 0.444 145 E N -1.622 118.561 120.200 -0.027 0.000 2.047 145 E HA -0.238 4.099 4.350 -0.021 0.000 0.191 145 E C 1.919 178.458 176.600 -0.102 0.000 0.987 145 E CA 1.478 57.867 56.400 -0.020 0.000 0.799 145 E CB -0.371 29.390 29.700 0.103 0.000 0.752 145 E HN 0.673 nan 8.360 nan 0.000 0.449 146 Y N 1.618 121.733 120.300 -0.308 0.000 2.097 146 Y HA -0.213 4.324 4.550 -0.022 0.000 0.282 146 Y C 2.450 177.921 175.900 -0.715 0.000 1.152 146 Y CA 1.968 59.734 58.100 -0.557 0.000 1.136 146 Y CB -0.791 37.007 38.460 -1.103 0.000 0.975 146 Y HN -0.017 nan 8.280 nan 0.000 0.498 147 S N 0.569 115.573 115.700 -1.160 0.000 2.365 147 S HA -0.265 4.193 4.470 -0.021 0.000 0.225 147 S C 2.136 175.893 174.600 -1.406 0.000 1.039 147 S CA 1.603 58.904 58.200 -1.498 0.000 1.033 147 S CB -0.483 61.968 63.200 -1.250 0.000 0.887 147 S HN 0.524 nan 8.310 nan 0.000 0.447 148 R N 0.759 120.828 120.500 -0.719 0.000 2.105 148 R HA -0.099 4.228 4.340 -0.021 0.000 0.239 148 R C 2.046 178.133 176.300 -0.354 0.000 1.135 148 R CA 1.426 57.297 56.100 -0.382 0.000 0.967 148 R CB -0.399 29.791 30.300 -0.182 0.000 0.861 148 R HN 0.281 nan 8.270 nan 0.000 0.442 149 V N 1.388 121.085 119.914 -0.362 0.000 2.295 149 V HA -0.250 3.857 4.120 -0.021 0.000 0.246 149 V C 2.381 178.248 176.094 -0.377 0.000 1.049 149 V CA 1.682 63.818 62.300 -0.273 0.000 1.024 149 V CB -0.372 31.364 31.823 -0.145 0.000 0.648 149 V HN 0.348 nan 8.190 nan 0.000 0.447 150 L N -1.287 119.628 121.223 -0.512 0.000 2.046 150 L HA -0.153 4.174 4.340 -0.021 0.000 0.208 150 L C 2.523 179.278 176.870 -0.193 0.000 1.077 150 L CA 1.537 56.157 54.840 -0.366 0.000 0.747 150 L CB -0.708 41.144 42.059 -0.345 0.000 0.896 150 L HN 0.261 nan 8.230 nan 0.000 0.432 151 F N 0.585 120.297 119.950 -0.396 0.000 2.146 151 F HA -0.148 4.366 4.527 -0.022 0.000 0.298 151 F C 2.584 178.261 175.800 -0.206 0.000 1.096 151 F CA 0.864 58.629 58.000 -0.392 0.000 1.275 151 F CB -0.913 37.812 39.000 -0.459 0.000 1.008 151 F HN 0.120 nan 8.300 nan 0.000 0.480 152 E N -0.241 119.930 120.200 -0.049 0.000 2.152 152 E HA -0.142 4.196 4.350 -0.021 0.000 0.192 152 E C 1.852 178.400 176.600 -0.087 0.000 0.983 152 E CA 0.868 57.228 56.400 -0.066 0.000 0.818 152 E CB -0.181 29.466 29.700 -0.088 0.000 0.758 152 E HN 0.421 nan 8.360 nan 0.000 0.467 153 N N -0.495 118.072 118.700 -0.222 0.000 2.395 153 N HA -0.013 4.714 4.740 -0.021 0.000 0.175 153 N C 0.747 176.159 175.510 -0.163 0.000 1.029 153 N CA 0.797 53.640 53.050 -0.345 0.000 0.897 153 N CB 0.319 38.363 38.487 -0.737 0.000 0.991 153 N HN 0.109 nan 8.380 nan 0.000 0.441 154 F N -0.719 119.367 119.950 0.226 0.000 2.767 154 F HA 0.378 4.893 4.527 -0.021 0.000 0.323 154 F C 2.128 178.163 175.800 0.391 0.000 1.091 154 F CA -0.624 57.559 58.000 0.305 0.000 1.192 154 F CB -0.503 38.729 39.000 0.386 0.000 1.056 154 F HN -0.133 nan 8.300 nan 0.000 0.571 155 G N 0.748 109.844 108.800 0.494 0.000 2.471 155 G HA2 -0.216 3.731 3.960 -0.021 0.000 0.219 155 G HA3 -0.216 3.731 3.960 -0.021 0.000 0.219 155 G C 1.419 176.477 174.900 0.263 0.000 1.125 155 G CA 1.105 46.461 45.100 0.426 0.000 0.775 155 G HN 0.389 nan 8.290 nan 0.000 0.548 156 D N 0.770 121.287 120.400 0.196 0.000 2.218 156 D HA -0.105 4.522 4.640 -0.021 0.000 0.204 156 D C 2.195 178.582 176.300 0.144 0.000 0.976 156 D CA 0.810 54.889 54.000 0.132 0.000 0.853 156 D CB -0.260 40.604 40.800 0.108 0.000 0.939 156 D HN 0.376 nan 8.370 nan 0.000 0.481 157 R N -0.396 120.218 120.500 0.190 0.000 2.257 157 R HA 0.265 4.592 4.340 -0.021 0.000 0.195 157 R C 0.194 176.574 176.300 0.134 0.000 0.921 157 R CA -0.065 56.124 56.100 0.149 0.000 1.069 157 R CB 1.073 31.456 30.300 0.139 0.000 1.115 157 R HN -0.037 nan 8.270 nan 0.000 0.571 158 V N 2.494 122.519 119.914 0.184 0.000 2.432 158 V HA 0.174 4.282 4.120 -0.021 0.000 0.275 158 V C 0.538 176.757 176.094 0.208 0.000 1.043 158 V CA -0.019 62.289 62.300 0.014 0.000 0.925 158 V CB 1.622 33.235 31.823 -0.349 0.000 0.985 158 V HN 0.150 nan 8.190 nan 0.000 0.466 159 K N 2.478 122.902 120.400 0.041 0.000 2.438 159 K HA 0.307 4.614 4.320 -0.021 0.000 0.206 159 K C -0.123 176.531 176.600 0.090 0.000 1.081 159 K CA -0.004 56.404 56.287 0.201 0.000 1.053 159 K CB 0.636 33.207 32.500 0.118 0.000 0.908 159 K HN 0.552 nan 8.250 nan 0.000 0.556 160 N N 0.262 118.755 118.700 -0.345 0.000 2.442 160 N HA 0.246 4.974 4.740 -0.021 0.000 0.274 160 N C -1.281 173.766 175.510 -0.771 0.000 1.002 160 N CA -0.296 52.348 53.050 -0.676 0.000 0.910 160 N CB 1.197 38.747 38.487 -1.561 0.000 1.244 160 N HN -0.089 nan 8.380 nan 0.000 0.492 161 W N 1.974 123.063 121.300 -0.351 0.000 2.936 161 W HA 0.602 5.250 4.660 -0.020 0.000 0.338 161 W C -0.346 176.071 176.519 -0.170 0.000 1.121 161 W CA -0.524 56.668 57.345 -0.254 0.000 1.209 161 W CB 1.530 30.794 29.460 -0.328 0.000 1.420 161 W HN 0.177 nan 8.180 nan 0.000 0.516 162 I N 2.130 122.771 120.570 0.120 0.000 2.466 162 I HA 0.189 4.346 4.170 -0.021 0.000 0.289 162 I C 1.158 177.331 176.117 0.093 0.000 1.026 162 I CA -0.529 60.786 61.300 0.026 0.000 1.078 162 I CB 2.375 40.381 38.000 0.010 0.000 1.249 162 I HN 0.639 nan 8.210 nan 0.000 0.429 163 T N 4.273 118.876 114.554 0.081 0.000 2.698 163 T HA 0.131 4.468 4.350 -0.021 0.000 0.260 163 T C 0.570 175.441 174.700 0.285 0.000 1.044 163 T CA 0.823 63.086 62.100 0.270 0.000 1.149 163 T CB -0.003 69.086 68.868 0.367 0.000 0.864 163 T HN 0.352 nan 8.240 nan 0.000 0.419 164 L N 1.392 122.651 121.223 0.061 0.000 2.408 164 L HA 0.527 4.855 4.340 -0.021 0.000 0.268 164 L C -0.891 175.910 176.870 -0.116 0.000 0.986 164 L CA -1.072 53.780 54.840 0.019 0.000 0.820 164 L CB 2.035 43.987 42.059 -0.178 0.000 1.303 164 L HN 0.148 nan 8.230 nan 0.000 0.411 165 N N 2.048 120.709 118.700 -0.064 0.000 2.414 165 N HA 0.163 4.891 4.740 -0.021 0.000 0.256 165 N C -0.701 174.792 175.510 -0.028 0.000 1.029 165 N CA -0.104 52.814 53.050 -0.220 0.000 0.948 165 N CB 0.474 38.547 38.487 -0.690 0.000 1.102 165 N HN 0.585 nan 8.380 nan 0.000 0.496 166 E N 1.899 122.039 120.200 -0.100 0.000 2.240 166 E HA -0.168 4.169 4.350 -0.021 0.000 0.194 166 E C -1.785 174.795 176.600 -0.034 0.000 1.385 166 E CA 0.070 56.493 56.400 0.039 0.000 0.686 166 E CB -0.599 29.241 29.700 0.233 0.000 1.125 166 E HN 0.682 nan 8.360 nan 0.000 0.359 167 P HA -0.215 nan 4.420 nan 0.000 0.219 167 P C 1.293 178.496 177.300 -0.163 0.000 1.146 167 P CA 1.184 64.034 63.100 -0.417 0.000 0.808 167 P CB -0.069 31.121 31.700 -0.850 0.000 0.779 168 W N 1.135 122.370 121.300 -0.108 0.000 2.335 168 W HA -0.202 4.446 4.660 -0.021 0.000 0.311 168 W C 2.064 178.454 176.519 -0.215 0.000 1.213 168 W CA 1.515 58.858 57.345 -0.003 0.000 1.274 168 W CB -0.895 28.571 29.460 0.009 0.000 1.148 168 W HN -0.296 nan 8.180 nan 0.000 0.498 169 V N 0.071 119.980 119.914 -0.008 0.000 2.270 169 V HA -0.326 3.782 4.120 -0.021 0.000 0.245 169 V C 2.174 177.892 176.094 -0.625 0.000 1.043 169 V CA 1.884 63.994 62.300 -0.317 0.000 1.014 169 V CB -1.382 30.326 31.823 -0.192 0.000 0.645 169 V HN 0.131 nan 8.190 nan 0.000 0.447 170 V N 0.435 119.976 119.914 -0.621 0.000 2.278 170 V HA -0.348 3.759 4.120 -0.021 0.000 0.251 170 V C 2.639 178.509 176.094 -0.373 0.000 1.062 170 V CA 2.485 64.438 62.300 -0.579 0.000 1.038 170 V CB -1.233 30.281 31.823 -0.515 0.000 0.646 170 V HN 0.581 nan 8.190 nan 0.000 0.447 171 A N -0.253 122.306 122.820 -0.435 0.000 1.840 171 A HA -0.059 4.248 4.320 -0.021 0.000 0.214 171 A C 2.100 179.377 177.584 -0.511 0.000 1.198 171 A CA 1.648 53.434 52.037 -0.418 0.000 0.608 171 A CB -0.423 18.308 19.000 -0.449 0.000 0.839 171 A HN 0.378 nan 8.150 nan 0.000 0.443 172 I N -0.024 120.000 120.570 -0.910 0.000 2.277 172 I HA -0.089 4.068 4.170 -0.021 0.000 0.243 172 I C 2.436 177.902 176.117 -1.086 0.000 1.094 172 I CA 1.039 61.649 61.300 -1.151 0.000 1.393 172 I CB -1.283 35.617 38.000 -1.833 0.000 1.078 172 I HN 0.115 nan 8.210 nan 0.000 0.417 173 V N 1.098 120.427 119.914 -0.975 0.000 2.548 173 V HA -0.039 4.069 4.120 -0.021 0.000 0.249 173 V C 2.489 178.290 176.094 -0.488 0.000 1.055 173 V CA 1.707 63.614 62.300 -0.655 0.000 1.065 173 V CB -1.196 30.230 31.823 -0.662 0.000 0.681 173 V HN 0.490 nan 8.190 nan 0.000 0.462 174 G N -1.281 107.224 108.800 -0.492 0.000 2.603 174 G HA2 -0.090 3.857 3.960 -0.021 0.000 0.214 174 G HA3 -0.090 3.857 3.960 -0.021 0.000 0.214 174 G C 1.120 175.654 174.900 -0.611 0.000 1.140 174 G CA 0.444 45.225 45.100 -0.533 0.000 0.800 174 G HN 0.660 nan 8.290 nan 0.000 0.533 175 H N -2.063 116.808 119.070 -0.330 0.000 3.440 175 H HA 0.331 4.874 4.556 -0.022 0.000 0.259 175 H C 1.540 176.727 175.328 -0.235 0.000 1.120 175 H CA -0.250 55.655 56.048 -0.238 0.000 1.191 175 H CB 0.752 30.388 29.762 -0.210 0.000 1.537 175 H HN 0.225 nan 8.280 nan 0.000 0.547 176 L N -0.861 120.218 121.223 -0.240 0.000 2.433 176 L HA 0.136 4.463 4.340 -0.021 0.000 0.200 176 L C 0.987 177.833 176.870 -0.041 0.000 1.059 176 L CA 1.233 55.946 54.840 -0.210 0.000 0.835 176 L CB -0.253 41.586 42.059 -0.367 0.000 1.076 176 L HN 0.053 nan 8.230 nan 0.000 0.481 177 Y N 0.801 121.026 120.300 -0.126 0.000 2.475 177 Y HA 0.394 4.931 4.550 -0.022 0.000 0.289 177 Y C 2.011 177.871 175.900 -0.066 0.000 1.121 177 Y CA -0.024 58.026 58.100 -0.083 0.000 1.257 177 Y CB -0.955 37.439 38.460 -0.110 0.000 1.026 177 Y HN 0.305 nan 8.280 nan 0.000 0.555 178 G N -0.268 108.550 108.800 0.031 0.000 2.168 178 G HA2 -0.291 3.657 3.960 -0.021 0.000 0.257 178 G HA3 -0.291 3.657 3.960 -0.021 0.000 0.257 178 G C 1.032 175.985 174.900 0.089 0.000 0.997 178 G CA 0.626 45.731 45.100 0.009 0.000 0.708 178 G HN 0.298 nan 8.290 nan 0.000 0.520 179 V N -0.555 119.401 119.914 0.069 0.000 3.052 179 V HA 0.159 4.266 4.120 -0.021 0.000 0.254 179 V C 1.287 177.555 176.094 0.289 0.000 1.100 179 V CA 1.409 63.828 62.300 0.198 0.000 1.112 179 V CB -0.197 31.694 31.823 0.112 0.000 0.738 179 V HN 0.655 nan 8.190 nan 0.000 0.469 180 H N -1.202 117.685 119.070 -0.305 0.000 2.710 180 H HA 0.654 5.197 4.556 -0.022 0.000 0.361 180 H C 0.259 174.608 175.328 -1.632 0.000 1.175 180 H CA -0.652 54.939 56.048 -0.762 0.000 1.206 180 H CB 1.622 31.134 29.762 -0.417 0.000 1.750 180 H HN 0.315 nan 8.280 nan 0.000 0.553 181 A N 2.364 123.798 122.820 -2.310 0.000 2.561 181 A HA 0.016 4.324 4.320 -0.021 0.000 0.234 181 A C -1.624 175.452 177.584 -0.846 0.000 1.055 181 A CA -0.815 50.202 52.037 -1.699 0.000 0.756 181 A CB -0.158 17.914 19.000 -1.546 0.000 0.986 181 A HN 0.591 nan 8.150 nan 0.000 0.505 182 P HA 0.112 nan 4.420 nan 0.000 0.253 182 P C 0.733 177.869 177.300 -0.274 0.000 1.260 182 P CA 0.934 63.792 63.100 -0.403 0.000 0.800 182 P CB -0.057 31.501 31.700 -0.237 0.000 1.162 183 G N 0.160 108.716 108.800 -0.406 0.000 2.212 183 G HA2 -0.259 3.688 3.960 -0.021 0.000 0.255 183 G HA3 -0.259 3.688 3.960 -0.021 0.000 0.255 183 G C -0.085 174.797 174.900 -0.029 0.000 1.062 183 G CA -0.138 44.938 45.100 -0.039 0.000 0.815 183 G HN 0.272 nan 8.290 nan 0.000 0.497 184 M N -1.006 118.510 119.600 -0.140 0.000 2.478 184 M HA 0.625 5.092 4.480 -0.021 0.000 0.327 184 M C 0.720 176.997 176.300 -0.038 0.000 1.187 184 M CA -0.539 54.724 55.300 -0.062 0.000 1.022 184 M CB 1.587 34.160 32.600 -0.045 0.000 1.629 184 M HN 0.128 nan 8.290 nan 0.000 0.461 185 R N 1.371 121.871 120.500 0.001 0.000 2.443 185 R HA 0.309 4.637 4.340 -0.021 0.000 0.287 185 R C -1.486 174.823 176.300 0.016 0.000 1.425 185 R CA -0.407 55.701 56.100 0.014 0.000 1.300 185 R CB 0.577 30.899 30.300 0.038 0.000 1.129 185 R HN 0.449 nan 8.270 nan 0.000 0.577 186 D N 2.599 123.003 120.400 0.007 0.000 2.764 186 D HA 0.082 4.710 4.640 -0.021 0.000 0.227 186 D C 0.118 176.414 176.300 -0.008 0.000 1.347 186 D CA -0.481 53.533 54.000 0.023 0.000 0.953 186 D CB 1.579 42.405 40.800 0.043 0.000 1.476 186 D HN 0.362 nan 8.370 nan 0.000 0.585 187 I N 3.608 124.140 120.570 -0.064 0.000 2.546 187 I HA -0.172 3.985 4.170 -0.021 0.000 0.255 187 I C 1.026 177.015 176.117 -0.214 0.000 1.163 187 I CA 0.741 61.889 61.300 -0.253 0.000 1.457 187 I CB 0.166 37.801 38.000 -0.608 0.000 1.092 187 I HN 0.397 nan 8.210 nan 0.000 0.434 188 Y N -0.269 119.927 120.300 -0.172 0.000 2.200 188 Y HA -0.185 4.352 4.550 -0.021 0.000 0.290 188 Y C 2.463 178.359 175.900 -0.006 0.000 1.137 188 Y CA 1.442 59.527 58.100 -0.024 0.000 1.163 188 Y CB -0.898 37.562 38.460 0.000 0.000 0.988 188 Y HN -0.064 nan 8.280 nan 0.000 0.518 189 V N -0.170 119.819 119.914 0.124 0.000 2.343 189 V HA -0.337 3.770 4.120 -0.021 0.000 0.247 189 V C 2.520 178.562 176.094 -0.087 0.000 1.051 189 V CA 1.729 64.048 62.300 0.031 0.000 1.036 189 V CB -1.366 30.485 31.823 0.047 0.000 0.654 189 V HN 0.464 nan 8.190 nan 0.000 0.451 190 A N -0.517 122.228 122.820 -0.126 0.000 1.908 190 A HA -0.215 4.092 4.320 -0.021 0.000 0.218 190 A C 2.019 179.356 177.584 -0.412 0.000 1.181 190 A CA 2.011 53.860 52.037 -0.314 0.000 0.627 190 A CB -0.737 18.037 19.000 -0.376 0.000 0.818 190 A HN 0.495 nan 8.150 nan 0.000 0.445 191 F N -0.571 119.270 119.950 -0.181 0.000 2.325 191 F HA 0.016 4.530 4.527 -0.021 0.000 0.299 191 F C 2.509 178.237 175.800 -0.122 0.000 1.090 191 F CA 1.170 59.064 58.000 -0.177 0.000 1.392 191 F CB -0.123 38.746 39.000 -0.217 0.000 1.053 191 F HN 0.091 nan 8.300 nan 0.000 0.521 192 R N -0.185 120.346 120.500 0.050 0.000 2.115 192 R HA -0.051 4.276 4.340 -0.021 0.000 0.226 192 R C 2.438 178.759 176.300 0.034 0.000 1.100 192 R CA 0.979 57.119 56.100 0.067 0.000 0.980 192 R CB -0.558 29.778 30.300 0.059 0.000 0.875 192 R HN 0.244 nan 8.270 nan 0.000 0.445 193 A N 0.686 123.438 122.820 -0.113 0.000 1.902 193 A HA -0.125 4.182 4.320 -0.021 0.000 0.217 193 A C 2.295 179.813 177.584 -0.110 0.000 1.181 193 A CA 1.362 53.295 52.037 -0.172 0.000 0.623 193 A CB -0.609 18.069 19.000 -0.537 0.000 0.818 193 A HN 0.106 nan 8.150 nan 0.000 0.443 194 V N -0.415 119.424 119.914 -0.125 0.000 2.282 194 V HA -0.350 3.757 4.120 -0.021 0.000 0.249 194 V C 2.505 178.706 176.094 0.178 0.000 1.057 194 V CA 2.742 65.046 62.300 0.008 0.000 1.032 194 V CB -0.980 30.762 31.823 -0.135 0.000 0.645 194 V HN 0.846 nan 8.190 nan 0.000 0.447 195 H N 0.345 119.477 119.070 0.103 0.000 2.363 195 H HA -0.060 4.483 4.556 -0.021 0.000 0.301 195 H C 2.212 177.633 175.328 0.156 0.000 1.074 195 H CA 1.782 57.952 56.048 0.202 0.000 1.354 195 H CB -0.036 29.843 29.762 0.195 0.000 1.397 195 H HN 0.348 nan 8.280 nan 0.000 0.516 196 N N 0.134 118.917 118.700 0.138 0.000 2.309 196 N HA -0.101 4.627 4.740 -0.021 0.000 0.182 196 N C 1.978 177.559 175.510 0.118 0.000 1.018 196 N CA 0.740 53.854 53.050 0.107 0.000 0.876 196 N CB -0.134 38.447 38.487 0.158 0.000 0.972 196 N HN 0.371 nan 8.380 nan 0.000 0.434 197 L N 0.604 121.847 121.223 0.033 0.000 2.017 197 L HA -0.125 4.202 4.340 -0.021 0.000 0.208 197 L C 2.238 179.089 176.870 -0.031 0.000 1.073 197 L CA 0.938 55.676 54.840 -0.170 0.000 0.745 197 L CB -0.421 41.430 42.059 -0.347 0.000 0.894 197 L HN 0.110 nan 8.230 nan 0.000 0.432 198 L N -0.856 120.409 121.223 0.070 0.000 2.046 198 L HA -0.222 4.106 4.340 -0.021 0.000 0.208 198 L C 2.844 179.748 176.870 0.056 0.000 1.077 198 L CA 1.288 56.188 54.840 0.100 0.000 0.747 198 L CB -0.436 41.663 42.059 0.068 0.000 0.896 198 L HN 0.201 nan 8.230 nan 0.000 0.432 199 R N -0.331 120.142 120.500 -0.045 0.000 2.081 199 R HA -0.142 4.185 4.340 -0.021 0.000 0.235 199 R C 2.417 178.738 176.300 0.036 0.000 1.131 199 R CA 1.379 57.457 56.100 -0.037 0.000 0.960 199 R CB -0.494 29.761 30.300 -0.075 0.000 0.856 199 R HN 0.361 nan 8.270 nan 0.000 0.436 200 A N 0.539 123.402 122.820 0.072 0.000 1.873 200 A HA -0.231 4.076 4.320 -0.021 0.000 0.215 200 A C 1.940 179.624 177.584 0.167 0.000 1.186 200 A CA 1.801 53.918 52.037 0.132 0.000 0.616 200 A CB -0.816 18.249 19.000 0.107 0.000 0.823 200 A HN 0.499 nan 8.150 nan 0.000 0.442 201 H N 0.365 119.417 119.070 -0.030 0.000 2.289 201 H HA -0.142 4.401 4.556 -0.022 0.000 0.294 201 H C 2.029 177.399 175.328 0.070 0.000 1.095 201 H CA 2.708 58.773 56.048 0.028 0.000 1.256 201 H CB -0.375 29.353 29.762 -0.056 0.000 1.359 201 H HN 0.370 nan 8.280 nan 0.000 0.487 202 A N 0.883 123.570 122.820 -0.221 0.000 1.969 202 A HA -0.097 4.210 4.320 -0.021 0.000 0.218 202 A C 2.435 179.937 177.584 -0.137 0.000 1.169 202 A CA 1.232 53.114 52.037 -0.259 0.000 0.635 202 A CB -0.338 18.622 19.000 -0.067 0.000 0.810 202 A HN 0.384 nan 8.150 nan 0.000 0.445 203 R N -0.341 120.141 120.500 -0.029 0.000 2.096 203 R HA -0.067 4.261 4.340 -0.021 0.000 0.235 203 R C 2.409 178.725 176.300 0.027 0.000 1.127 203 R CA 1.332 57.441 56.100 0.015 0.000 0.968 203 R CB -0.859 29.475 30.300 0.058 0.000 0.861 203 R HN 0.529 nan 8.270 nan 0.000 0.440 204 A N 0.544 123.404 122.820 0.068 0.000 1.898 204 A HA -0.097 4.210 4.320 -0.021 0.000 0.216 204 A C 2.444 180.083 177.584 0.091 0.000 1.181 204 A CA 1.420 53.501 52.037 0.073 0.000 0.620 204 A CB -0.514 18.582 19.000 0.160 0.000 0.819 204 A HN 0.098 nan 8.150 nan 0.000 0.442 205 V N 0.311 120.177 119.914 -0.079 0.000 2.295 205 V HA -0.273 3.834 4.120 -0.021 0.000 0.246 205 V C 2.513 178.602 176.094 -0.008 0.000 1.049 205 V CA 2.346 64.586 62.300 -0.101 0.000 1.024 205 V CB -0.714 30.953 31.823 -0.260 0.000 0.648 205 V HN 0.680 nan 8.190 nan 0.000 0.447 206 K N 0.026 120.406 120.400 -0.035 0.000 2.044 206 K HA -0.203 4.104 4.320 -0.021 0.000 0.210 206 K C 2.029 178.628 176.600 -0.002 0.000 1.049 206 K CA 1.938 58.213 56.287 -0.020 0.000 0.927 206 K CB -0.246 32.238 32.500 -0.026 0.000 0.713 206 K HN 0.341 nan 8.250 nan 0.000 0.443 207 V N 0.867 120.803 119.914 0.037 0.000 2.427 207 V HA -0.201 3.906 4.120 -0.021 0.000 0.248 207 V C 1.988 178.106 176.094 0.040 0.000 1.051 207 V CA 1.663 63.998 62.300 0.058 0.000 1.048 207 V CB -0.586 31.294 31.823 0.097 0.000 0.666 207 V HN 0.333 nan 8.190 nan 0.000 0.456 208 F N 1.517 121.360 119.950 -0.177 0.000 2.161 208 F HA -0.165 4.349 4.527 -0.022 0.000 0.300 208 F C 2.515 178.056 175.800 -0.432 0.000 1.089 208 F CA 1.535 59.129 58.000 -0.675 0.000 1.282 208 F CB -0.155 38.349 39.000 -0.827 0.000 1.010 208 F HN 0.008 nan 8.300 nan 0.000 0.485 209 R N 0.751 121.131 120.500 -0.200 0.000 2.189 209 R HA -0.104 4.223 4.340 -0.021 0.000 0.223 209 R C 1.814 177.969 176.300 -0.242 0.000 1.092 209 R CA 1.331 57.298 56.100 -0.221 0.000 0.989 209 R CB -0.963 29.287 30.300 -0.083 0.000 0.876 209 R HN 0.497 nan 8.270 nan 0.000 0.457 210 E N -0.364 119.713 120.200 -0.205 0.000 2.371 210 E HA -0.043 4.294 4.350 -0.021 0.000 0.194 210 E C 1.111 177.591 176.600 -0.199 0.000 1.012 210 E CA 1.368 57.672 56.400 -0.159 0.000 0.860 210 E CB 0.320 29.962 29.700 -0.096 0.000 0.811 210 E HN 0.441 nan 8.360 nan 0.000 0.502 211 T N -3.206 111.160 114.554 -0.312 0.000 2.966 211 T HA 0.197 4.534 4.350 -0.021 0.000 0.254 211 T C 0.422 174.880 174.700 -0.403 0.000 0.961 211 T CA -0.336 61.595 62.100 -0.282 0.000 0.915 211 T CB 0.476 69.249 68.868 -0.158 0.000 1.186 211 T HN -0.145 nan 8.240 nan 0.000 0.505 212 V N 1.979 121.462 119.914 -0.719 0.000 2.409 212 V HA 0.729 4.836 4.120 -0.021 0.000 0.291 212 V C 1.353 177.114 176.094 -0.554 0.000 1.020 212 V CA -0.522 61.344 62.300 -0.724 0.000 0.848 212 V CB 0.969 32.085 31.823 -1.179 0.000 0.990 212 V HN 0.523 nan 8.190 nan 0.000 0.430 213 K N 2.920 123.152 120.400 -0.279 0.000 1.964 213 K HA -0.107 4.200 4.320 -0.021 0.000 0.218 213 K C 0.781 177.304 176.600 -0.128 0.000 1.043 213 K CA 2.028 58.214 56.287 -0.168 0.000 0.966 213 K CB -0.442 32.006 32.500 -0.087 0.000 0.739 213 K HN 0.795 nan 8.250 nan 0.000 0.443 214 D N 0.313 120.678 120.400 -0.057 0.000 3.058 214 D HA 0.263 4.891 4.640 -0.021 0.000 0.272 214 D C 0.080 176.415 176.300 0.059 0.000 1.350 214 D CA 0.058 54.059 54.000 0.001 0.000 0.863 214 D CB 0.056 40.870 40.800 0.022 0.000 1.064 214 D HN 0.504 nan 8.370 nan 0.000 0.488 215 G N 0.874 109.711 108.800 0.062 0.000 2.434 215 G HA2 0.508 4.456 3.960 -0.021 0.000 0.330 215 G HA3 0.508 4.456 3.960 -0.021 0.000 0.330 215 G C -0.191 174.976 174.900 0.444 0.000 1.155 215 G CA -0.661 44.629 45.100 0.317 0.000 0.917 215 G HN 0.092 nan 8.290 nan 0.000 0.493 216 K N -0.160 120.483 120.400 0.405 0.000 2.375 216 K HA 0.777 5.084 4.320 -0.021 0.000 0.249 216 K C -1.565 175.080 176.600 0.075 0.000 0.942 216 K CA -0.940 55.523 56.287 0.292 0.000 0.806 216 K CB 2.807 35.472 32.500 0.275 0.000 1.227 216 K HN 0.421 nan 8.250 nan 0.000 0.430 217 I N 0.848 121.343 120.570 -0.125 0.000 2.686 217 I HA 0.608 4.765 4.170 -0.021 0.000 0.295 217 I C -0.861 174.917 176.117 -0.565 0.000 1.114 217 I CA -0.311 60.718 61.300 -0.453 0.000 1.038 217 I CB 2.261 39.618 38.000 -1.071 0.000 1.238 217 I HN 1.002 nan 8.210 nan 0.000 0.420 218 G N 6.205 114.446 108.800 -0.932 0.000 2.911 218 G HA2 0.675 4.622 3.960 -0.021 0.000 0.299 218 G HA3 0.675 4.622 3.960 -0.021 0.000 0.299 218 G C -1.954 172.554 174.900 -0.652 0.000 1.283 218 G CA -0.557 43.784 45.100 -1.264 0.000 0.805 218 G HN 0.702 nan 8.290 nan 0.000 0.548 219 I N -1.096 119.100 120.570 -0.623 0.000 2.908 219 I HA 0.621 4.778 4.170 -0.021 0.000 0.300 219 I C -1.599 174.049 176.117 -0.781 0.000 1.385 219 I CA -0.904 60.048 61.300 -0.579 0.000 1.004 219 I CB 2.282 39.897 38.000 -0.641 0.000 1.309 219 I HN 0.391 nan 8.210 nan 0.000 0.449 220 V N 6.350 125.748 119.914 -0.860 0.000 2.487 220 V HA 0.549 4.657 4.120 -0.021 0.000 0.298 220 V C -1.065 174.520 176.094 -0.849 0.000 1.028 220 V CA -0.338 61.563 62.300 -0.665 0.000 0.860 220 V CB 1.605 33.252 31.823 -0.294 0.000 0.991 220 V HN 0.447 nan 8.190 nan 0.000 0.427 221 F N 3.745 123.704 119.950 0.015 0.000 2.532 221 F HA 0.514 5.028 4.527 -0.022 0.000 0.321 221 F C 0.559 176.425 175.800 0.110 0.000 1.089 221 F CA -1.222 56.803 58.000 0.042 0.000 0.926 221 F CB 1.384 40.460 39.000 0.127 0.000 1.168 221 F HN 0.555 nan 8.300 nan 0.000 0.459 222 N N 2.349 121.223 118.700 0.291 0.000 2.525 222 N HA 0.268 4.995 4.740 -0.021 0.000 0.271 222 N C -1.198 174.447 175.510 0.224 0.000 1.194 222 N CA -0.270 52.914 53.050 0.223 0.000 0.964 222 N CB 1.066 39.649 38.487 0.160 0.000 1.126 222 N HN 0.644 nan 8.380 nan 0.000 0.452 223 N N -0.590 118.254 118.700 0.241 0.000 2.308 223 N HA 0.401 5.128 4.740 -0.021 0.000 0.283 223 N C -0.995 174.663 175.510 0.247 0.000 1.105 223 N CA -0.656 52.571 53.050 0.295 0.000 0.840 223 N CB 2.374 41.152 38.487 0.485 0.000 1.633 223 N HN 0.756 nan 8.380 nan 0.000 0.476 224 G N 0.026 108.906 108.800 0.133 0.000 2.481 224 G HA2 0.411 4.358 3.960 -0.021 0.000 0.315 224 G HA3 0.411 4.358 3.960 -0.021 0.000 0.315 224 G C -1.762 173.057 174.900 -0.134 0.000 1.231 224 G CA -0.288 44.735 45.100 -0.128 0.000 0.968 224 G HN 0.441 nan 8.290 nan 0.000 0.482 225 Y N 1.854 122.071 120.300 -0.140 0.000 2.454 225 Y HA 0.626 5.164 4.550 -0.020 0.000 0.345 225 Y C -1.121 174.517 175.900 -0.437 0.000 0.970 225 Y CA -2.182 55.781 58.100 -0.229 0.000 1.204 225 Y CB 0.047 38.504 38.460 -0.006 0.000 1.122 225 Y HN 0.255 nan 8.280 nan 0.000 0.514 226 F N 4.458 124.141 119.950 -0.445 0.000 2.404 226 F HA 0.438 4.953 4.527 -0.020 0.000 0.345 226 F C 0.211 175.596 175.800 -0.691 0.000 1.110 226 F CA -0.464 57.294 58.000 -0.403 0.000 1.130 226 F CB 0.994 39.882 39.000 -0.187 0.000 1.129 226 F HN 0.401 nan 8.300 nan 0.000 0.500 227 E N 4.208 124.205 120.200 -0.338 0.000 2.288 227 E HA 0.375 4.712 4.350 -0.021 0.000 0.268 227 E C -2.655 173.882 176.600 -0.106 0.000 0.885 227 E CA -2.341 53.874 56.400 -0.307 0.000 0.767 227 E CB 2.272 31.768 29.700 -0.339 0.000 1.220 227 E HN 0.202 nan 8.360 nan 0.000 0.427 228 P HA 0.072 nan 4.420 nan 0.000 0.278 228 P C -0.172 177.124 177.300 -0.007 0.000 1.238 228 P CA -0.026 63.059 63.100 -0.024 0.000 0.794 228 P CB 1.242 32.935 31.700 -0.012 0.000 0.955 229 A N 2.409 125.235 122.820 0.010 0.000 1.968 229 A HA 0.039 4.347 4.320 -0.021 0.000 0.217 229 A C 1.132 178.729 177.584 0.021 0.000 1.169 229 A CA 1.732 53.781 52.037 0.021 0.000 0.638 229 A CB -0.705 18.313 19.000 0.030 0.000 0.812 229 A HN 0.751 nan 8.150 nan 0.000 0.446 230 S N -3.876 111.835 115.700 0.019 0.000 2.776 230 S HA 0.607 5.064 4.470 -0.021 0.000 0.292 230 S C 0.160 174.767 174.600 0.013 0.000 1.187 230 S CA 0.391 58.602 58.200 0.018 0.000 0.834 230 S CB 1.132 64.345 63.200 0.021 0.000 1.199 230 S HN 0.631 nan 8.310 nan 0.000 0.514 231 E N -0.989 119.219 120.200 0.012 0.000 2.437 231 E HA 0.424 4.761 4.350 -0.021 0.000 0.189 231 E C 0.637 177.238 176.600 0.001 0.000 1.054 231 E CA 0.199 56.604 56.400 0.009 0.000 0.874 231 E CB -1.187 28.521 29.700 0.012 0.000 1.011 231 E HN 1.091 nan 8.360 nan 0.000 0.474 232 K N 0.911 121.311 120.400 0.000 0.000 2.451 232 K HA 0.122 4.429 4.320 -0.021 0.000 0.280 232 K C 0.841 177.422 176.600 -0.032 0.000 1.020 232 K CA 0.348 56.627 56.287 -0.013 0.000 1.008 232 K CB -0.211 32.286 32.500 -0.005 0.000 0.917 232 K HN 0.547 nan 8.250 nan 0.000 0.478 233 E N 0.945 121.115 120.200 -0.050 0.000 2.095 233 E HA -0.307 4.031 4.350 -0.021 0.000 0.212 233 E C 2.013 178.551 176.600 -0.102 0.000 1.044 233 E CA 2.245 58.604 56.400 -0.070 0.000 0.857 233 E CB 0.201 29.847 29.700 -0.090 0.000 0.764 233 E HN 0.875 nan 8.360 nan 0.000 0.462 234 E N 0.380 120.474 120.200 -0.176 0.000 2.204 234 E HA -0.229 4.108 4.350 -0.021 0.000 0.195 234 E C 1.297 177.838 176.600 -0.099 0.000 0.990 234 E CA 1.435 57.657 56.400 -0.296 0.000 0.821 234 E CB -0.200 29.089 29.700 -0.686 0.000 0.750 234 E HN 0.301 nan 8.360 nan 0.000 0.477 235 D N 1.103 121.492 120.400 -0.017 0.000 2.162 235 D HA 0.024 4.651 4.640 -0.021 0.000 0.203 235 D C 2.191 178.496 176.300 0.009 0.000 0.967 235 D CA 0.686 54.705 54.000 0.031 0.000 0.840 235 D CB -0.209 40.609 40.800 0.031 0.000 0.972 235 D HN 0.255 nan 8.370 nan 0.000 0.482 236 I N 0.851 121.419 120.570 -0.003 0.000 2.252 236 I HA -0.202 3.955 4.170 -0.021 0.000 0.245 236 I C 2.332 178.458 176.117 0.015 0.000 1.102 236 I CA 0.939 62.242 61.300 0.006 0.000 1.385 236 I CB -0.086 37.918 38.000 0.007 0.000 1.064 236 I HN -0.080 nan 8.210 nan 0.000 0.414 237 R N 0.896 121.395 120.500 -0.001 0.000 2.115 237 R HA -0.075 4.252 4.340 -0.021 0.000 0.230 237 R C 2.394 178.723 176.300 0.048 0.000 1.111 237 R CA 1.373 57.481 56.100 0.014 0.000 0.976 237 R CB -0.565 29.717 30.300 -0.031 0.000 0.870 237 R HN 0.363 nan 8.270 nan 0.000 0.445 238 A N 1.085 123.928 122.820 0.038 0.000 1.933 238 A HA -0.094 4.213 4.320 -0.021 0.000 0.218 238 A C 2.422 180.009 177.584 0.006 0.000 1.175 238 A CA 1.225 53.287 52.037 0.042 0.000 0.628 238 A CB -0.486 18.536 19.000 0.037 0.000 0.814 238 A HN 0.093 nan 8.150 nan 0.000 0.444 239 V N -0.275 119.633 119.914 -0.010 0.000 2.343 239 V HA -0.261 3.846 4.120 -0.021 0.000 0.247 239 V C 2.646 178.749 176.094 0.014 0.000 1.051 239 V CA 2.393 64.675 62.300 -0.030 0.000 1.036 239 V CB -0.742 31.076 31.823 -0.008 0.000 0.654 239 V HN 0.623 nan 8.190 nan 0.000 0.451 240 R N -0.788 119.755 120.500 0.073 0.000 2.081 240 R HA -0.172 4.155 4.340 -0.021 0.000 0.235 240 R C 2.174 178.533 176.300 0.097 0.000 1.131 240 R CA 1.882 58.056 56.100 0.123 0.000 0.960 240 R CB -0.439 29.928 30.300 0.112 0.000 0.856 240 R HN 0.521 nan 8.270 nan 0.000 0.436 241 F N 0.176 120.101 119.950 -0.042 0.000 2.134 241 F HA -0.217 4.297 4.527 -0.021 0.000 0.299 241 F C 1.824 177.553 175.800 -0.118 0.000 1.097 241 F CA 1.385 59.341 58.000 -0.073 0.000 1.264 241 F CB -0.009 38.918 39.000 -0.121 0.000 1.001 241 F HN -0.005 nan 8.300 nan 0.000 0.479 242 M N -0.416 119.049 119.600 -0.225 0.000 2.175 242 M HA -0.174 4.294 4.480 -0.021 0.000 0.264 242 M C 2.237 178.165 176.300 -0.621 0.000 1.063 242 M CA 1.731 56.645 55.300 -0.643 0.000 1.119 242 M CB -1.818 30.030 32.600 -1.253 0.000 1.377 242 M HN 0.346 nan 8.290 nan 0.000 0.415 243 H N 0.620 119.479 119.070 -0.351 0.000 2.321 243 H HA -0.088 4.455 4.556 -0.022 0.000 0.300 243 H C 1.978 177.197 175.328 -0.182 0.000 1.087 243 H CA 2.108 58.110 56.048 -0.076 0.000 1.319 243 H CB -0.075 29.777 29.762 0.149 0.000 1.379 243 H HN 0.425 nan 8.280 nan 0.000 0.501 244 Q N -1.463 118.153 119.800 -0.306 0.000 2.124 244 Q HA -0.126 4.201 4.340 -0.021 0.000 0.202 244 Q C 1.806 177.624 176.000 -0.303 0.000 0.977 244 Q CA 1.500 57.111 55.803 -0.320 0.000 0.850 244 Q CB -0.093 28.549 28.738 -0.159 0.000 0.901 244 Q HN 0.464 nan 8.270 nan 0.000 0.429 245 F N 1.131 120.715 119.950 -0.609 0.000 2.188 245 F HA 0.059 4.574 4.527 -0.021 0.000 0.289 245 F C 1.602 177.178 175.800 -0.372 0.000 1.082 245 F CA 0.917 58.624 58.000 -0.488 0.000 1.282 245 F CB -0.082 38.421 39.000 -0.829 0.000 1.060 245 F HN -0.029 nan 8.300 nan 0.000 0.493 246 N N 0.349 118.589 118.700 -0.766 0.000 2.424 246 N HA -0.030 4.697 4.740 -0.021 0.000 0.178 246 N C -0.152 174.945 175.510 -0.689 0.000 1.060 246 N CA 0.239 52.579 53.050 -1.185 0.000 0.901 246 N CB -0.129 37.862 38.487 -0.827 0.000 0.979 246 N HN 0.257 nan 8.380 nan 0.000 0.451 247 N N 0.686 119.144 118.700 -0.403 0.000 2.563 247 N HA 0.062 4.789 4.740 -0.021 0.000 0.288 247 N C 1.134 176.439 175.510 -0.343 0.000 1.246 247 N CA -0.609 52.283 53.050 -0.263 0.000 0.946 247 N CB 0.093 38.454 38.487 -0.209 0.000 1.213 247 N HN 0.023 nan 8.380 nan 0.000 0.578 248 Y N -0.533 119.707 120.300 -0.100 0.000 2.172 248 Y HA -0.108 4.429 4.550 -0.021 0.000 0.280 248 Y C -1.249 174.419 175.900 -0.387 0.000 1.209 248 Y CA 1.385 59.245 58.100 -0.400 0.000 1.171 248 Y CB -2.391 35.954 38.460 -0.191 0.000 0.965 248 Y HN 0.459 nan 8.280 nan 0.000 0.520 249 P HA -0.174 nan 4.420 nan 0.000 0.219 249 P C 1.891 179.091 177.300 -0.167 0.000 1.146 249 P CA 1.363 64.399 63.100 -0.107 0.000 0.808 249 P CB -0.147 31.459 31.700 -0.157 0.000 0.779 250 L N -1.718 119.358 121.223 -0.245 0.000 2.081 250 L HA -0.163 4.164 4.340 -0.021 0.000 0.212 250 L C 1.734 178.314 176.870 -0.483 0.000 1.080 250 L CA 2.083 56.744 54.840 -0.297 0.000 0.754 250 L CB -1.065 40.752 42.059 -0.404 0.000 0.893 250 L HN -0.096 nan 8.230 nan 0.000 0.433 251 F N -2.385 117.425 119.950 -0.233 0.000 2.559 251 F HA 0.154 4.668 4.527 -0.021 0.000 0.286 251 F C 2.023 177.626 175.800 -0.329 0.000 1.108 251 F CA 0.178 58.024 58.000 -0.258 0.000 1.436 251 F CB -0.250 38.568 39.000 -0.304 0.000 1.130 251 F HN -0.146 nan 8.300 nan 0.000 0.584 252 L N -0.212 120.830 121.223 -0.302 0.000 2.240 252 L HA -0.111 4.216 4.340 -0.021 0.000 0.211 252 L C 1.943 178.493 176.870 -0.535 0.000 1.106 252 L CA 0.919 55.499 54.840 -0.434 0.000 0.793 252 L CB -0.545 41.125 42.059 -0.648 0.000 0.927 252 L HN 0.165 nan 8.230 nan 0.000 0.446 253 N N -0.050 118.443 118.700 -0.344 0.000 2.084 253 N HA -0.132 4.595 4.740 -0.021 0.000 0.190 253 N C -0.922 174.547 175.510 -0.068 0.000 1.030 253 N CA 1.420 54.452 53.050 -0.030 0.000 0.849 253 N CB -0.543 38.022 38.487 0.129 0.000 1.012 253 N HN 0.053 nan 8.380 nan 0.000 0.423 254 P HA -0.132 nan 4.420 nan 0.000 0.214 254 P C 1.186 178.403 177.300 -0.139 0.000 1.163 254 P CA 1.231 64.192 63.100 -0.231 0.000 0.889 254 P CB 0.056 31.533 31.700 -0.371 0.000 0.790 255 I N -2.884 117.589 120.570 -0.162 0.000 2.179 255 I HA -0.265 3.892 4.170 -0.021 0.000 0.242 255 I C 2.047 177.989 176.117 -0.292 0.000 1.088 255 I CA 1.676 62.840 61.300 -0.227 0.000 1.357 255 I CB -0.495 37.330 38.000 -0.292 0.000 1.051 255 I HN -0.040 nan 8.210 nan 0.000 0.409 256 Y N -0.092 120.167 120.300 -0.069 0.000 2.476 256 Y HA 0.092 4.629 4.550 -0.022 0.000 0.283 256 Y C 2.159 178.100 175.900 0.068 0.000 1.109 256 Y CA 0.558 58.672 58.100 0.023 0.000 1.246 256 Y CB 0.118 38.634 38.460 0.094 0.000 1.068 256 Y HN -0.025 nan 8.280 nan 0.000 0.552 257 R N -1.452 119.160 120.500 0.187 0.000 2.487 257 R HA 0.293 4.620 4.340 -0.021 0.000 0.272 257 R C 1.034 177.377 176.300 0.073 0.000 0.928 257 R CA 0.565 56.756 56.100 0.151 0.000 1.077 257 R CB 0.962 31.381 30.300 0.198 0.000 1.265 257 R HN 0.219 nan 8.270 nan 0.000 0.537 258 G N 1.761 110.575 108.800 0.024 0.000 2.137 258 G HA2 -0.243 3.704 3.960 -0.021 0.000 0.237 258 G HA3 -0.243 3.704 3.960 -0.021 0.000 0.237 258 G C -0.457 174.441 174.900 -0.005 0.000 1.002 258 G CA 0.551 45.649 45.100 -0.004 0.000 0.702 258 G HN 0.358 nan 8.290 nan 0.000 0.515 259 D N -2.041 118.348 120.400 -0.018 0.000 2.671 259 D HA 0.476 5.103 4.640 -0.021 0.000 0.273 259 D C -0.315 175.933 176.300 -0.085 0.000 1.264 259 D CA -0.642 53.361 54.000 0.006 0.000 0.788 259 D CB 0.583 41.451 40.800 0.113 0.000 1.324 259 D HN -0.055 nan 8.370 nan 0.000 0.424 260 Y N 0.412 120.780 120.300 0.114 0.000 2.426 260 Y HA 0.279 4.816 4.550 -0.022 0.000 0.344 260 Y C -1.420 174.503 175.900 0.037 0.000 1.256 260 Y CA -0.950 57.161 58.100 0.020 0.000 1.451 260 Y CB -0.122 38.301 38.460 -0.062 0.000 1.342 260 Y HN 0.076 nan 8.280 nan 0.000 0.600 261 P HA -0.039 nan 4.420 nan 0.000 0.267 261 P C 0.366 177.738 177.300 0.120 0.000 1.200 261 P CA 0.140 63.318 63.100 0.129 0.000 0.772 261 P CB 0.528 32.275 31.700 0.078 0.000 0.855 262 E N 2.619 122.880 120.200 0.102 0.000 2.110 262 E HA -0.154 4.183 4.350 -0.021 0.000 0.193 262 E C 1.185 177.841 176.600 0.092 0.000 0.988 262 E CA 1.214 57.667 56.400 0.089 0.000 0.804 262 E CB -0.709 29.035 29.700 0.073 0.000 0.745 262 E HN 0.355 nan 8.360 nan 0.000 0.458 263 L N 0.994 122.286 121.223 0.114 0.000 2.240 263 L HA -0.059 4.268 4.340 -0.021 0.000 0.211 263 L C 2.472 179.500 176.870 0.263 0.000 1.106 263 L CA 0.185 55.137 54.840 0.188 0.000 0.793 263 L CB -0.094 42.113 42.059 0.247 0.000 0.927 263 L HN 0.061 nan 8.230 nan 0.000 0.446 264 V N 0.257 120.259 119.914 0.148 0.000 2.343 264 V HA -0.276 3.832 4.120 -0.021 0.000 0.247 264 V C 2.391 178.502 176.094 0.030 0.000 1.051 264 V CA 1.611 63.991 62.300 0.134 0.000 1.036 264 V CB -0.288 31.594 31.823 0.099 0.000 0.654 264 V HN 0.343 nan 8.190 nan 0.000 0.451 265 L N -0.200 121.023 121.223 -0.001 0.000 2.046 265 L HA -0.206 4.121 4.340 -0.021 0.000 0.208 265 L C 2.611 179.416 176.870 -0.109 0.000 1.077 265 L CA 1.963 56.748 54.840 -0.092 0.000 0.747 265 L CB -0.563 41.497 42.059 0.001 0.000 0.896 265 L HN 0.432 nan 8.230 nan 0.000 0.432 266 E N -0.036 120.158 120.200 -0.011 0.000 2.118 266 E HA -0.283 4.054 4.350 -0.021 0.000 0.195 266 E C 2.093 178.670 176.600 -0.038 0.000 0.992 266 E CA 1.435 57.824 56.400 -0.018 0.000 0.804 266 E CB -0.047 29.674 29.700 0.035 0.000 0.741 266 E HN 0.404 nan 8.360 nan 0.000 0.458 267 F N 0.190 120.046 119.950 -0.157 0.000 2.187 267 F HA 0.178 4.692 4.527 -0.021 0.000 0.295 267 F C 1.620 177.161 175.800 -0.432 0.000 1.091 267 F CA 1.466 59.328 58.000 -0.229 0.000 1.308 267 F CB -0.019 38.930 39.000 -0.085 0.000 1.030 267 F HN 0.032 nan 8.300 nan 0.000 0.487 268 A N -0.283 122.070 122.820 -0.778 0.000 2.545 268 A HA 0.261 4.569 4.320 -0.021 0.000 0.263 268 A C 1.952 178.889 177.584 -1.079 0.000 1.202 268 A CA -0.163 51.083 52.037 -1.317 0.000 0.959 268 A CB -0.599 17.355 19.000 -1.743 0.000 1.124 268 A HN 0.311 nan 8.150 nan 0.000 0.543 269 R N 0.522 120.590 120.500 -0.719 0.000 2.105 269 R HA -0.209 4.118 4.340 -0.021 0.000 0.239 269 R C 1.709 177.682 176.300 -0.544 0.000 1.135 269 R CA 1.974 57.762 56.100 -0.520 0.000 0.967 269 R CB -0.024 30.105 30.300 -0.285 0.000 0.861 269 R HN 0.402 nan 8.270 nan 0.000 0.442 270 E N -0.430 119.333 120.200 -0.728 0.000 2.338 270 E HA -0.158 4.179 4.350 -0.021 0.000 0.197 270 E C 0.757 177.009 176.600 -0.580 0.000 1.007 270 E CA 1.141 57.187 56.400 -0.591 0.000 0.849 270 E CB -0.052 29.307 29.700 -0.569 0.000 0.774 270 E HN 0.479 nan 8.360 nan 0.000 0.506 271 Y N -0.599 119.296 120.300 -0.676 0.000 2.510 271 Y HA 0.300 4.837 4.550 -0.022 0.000 0.273 271 Y C 0.701 176.364 175.900 -0.394 0.000 1.119 271 Y CA -0.313 57.332 58.100 -0.759 0.000 1.286 271 Y CB -0.129 37.783 38.460 -0.914 0.000 1.061 271 Y HN -0.069 nan 8.280 nan 0.000 0.542 272 L N 2.374 123.415 121.223 -0.305 0.000 2.418 272 L HA 0.273 4.600 4.340 -0.021 0.000 0.265 272 L C -1.966 174.838 176.870 -0.111 0.000 1.143 272 L CA -2.052 52.629 54.840 -0.266 0.000 0.809 272 L CB 0.466 42.177 42.059 -0.581 0.000 1.124 272 L HN -0.119 nan 8.230 nan 0.000 0.456 273 P HA -0.020 nan 4.420 nan 0.000 0.267 273 P C -0.722 176.612 177.300 0.056 0.000 1.200 273 P CA -0.156 62.944 63.100 -0.000 0.000 0.772 273 P CB 0.379 32.065 31.700 -0.024 0.000 0.855 274 E N 2.265 122.492 120.200 0.046 0.000 2.415 274 E HA -0.055 4.282 4.350 -0.021 0.000 0.263 274 E C 0.261 176.875 176.600 0.024 0.000 0.995 274 E CA 0.147 56.571 56.400 0.040 0.000 0.915 274 E CB -0.277 29.435 29.700 0.020 0.000 0.951 274 E HN 0.369 nan 8.360 nan 0.000 0.449 275 N N 2.153 120.848 118.700 -0.009 0.000 2.782 275 N HA -0.288 4.439 4.740 -0.021 0.000 0.251 275 N C 0.489 175.935 175.510 -0.107 0.000 1.101 275 N CA 1.208 54.212 53.050 -0.078 0.000 0.764 275 N CB -1.999 36.464 38.487 -0.041 0.000 1.122 275 N HN 0.651 nan 8.380 nan 0.000 0.561 276 Y N 0.264 120.507 120.300 -0.094 0.000 2.256 276 Y HA -0.076 4.461 4.550 -0.022 0.000 0.288 276 Y C 2.135 178.057 175.900 0.036 0.000 1.155 276 Y CA 1.776 59.759 58.100 -0.195 0.000 1.203 276 Y CB -0.364 37.848 38.460 -0.414 0.000 0.980 276 Y HN 0.097 nan 8.280 nan 0.000 0.530 277 K N 0.387 120.235 120.400 -0.920 0.000 2.365 277 K HA -0.135 4.172 4.320 -0.021 0.000 0.199 277 K C 0.949 177.431 176.600 -0.196 0.000 1.045 277 K CA 1.126 57.057 56.287 -0.593 0.000 0.962 277 K CB -0.158 31.923 32.500 -0.699 0.000 0.759 277 K HN 0.349 nan 8.250 nan 0.000 0.469 278 D N 1.367 121.682 120.400 -0.142 0.000 2.228 278 D HA -0.167 4.460 4.640 -0.021 0.000 0.203 278 D C 0.935 177.244 176.300 0.014 0.000 0.988 278 D CA 1.118 55.089 54.000 -0.047 0.000 0.864 278 D CB -0.036 40.747 40.800 -0.029 0.000 0.928 278 D HN 0.247 nan 8.370 nan 0.000 0.469 279 D N -0.758 119.696 120.400 0.090 0.000 2.350 279 D HA 0.016 4.643 4.640 -0.021 0.000 0.213 279 D C 1.899 178.239 176.300 0.065 0.000 1.031 279 D CA 0.019 54.087 54.000 0.114 0.000 0.861 279 D CB 0.155 41.102 40.800 0.244 0.000 0.926 279 D HN 0.163 nan 8.370 nan 0.000 0.520 280 M N 0.712 120.346 119.600 0.056 0.000 2.229 280 M HA -0.102 4.366 4.480 -0.021 0.000 0.264 280 M C 2.318 178.613 176.300 -0.008 0.000 1.063 280 M CA 0.871 56.182 55.300 0.018 0.000 1.114 280 M CB -0.787 31.818 32.600 0.007 0.000 1.387 280 M HN 0.007 nan 8.290 nan 0.000 0.420 281 S N 0.882 116.578 115.700 -0.007 0.000 2.402 281 S HA -0.129 4.329 4.470 -0.021 0.000 0.229 281 S C 1.577 176.169 174.600 -0.013 0.000 1.021 281 S CA 1.218 59.412 58.200 -0.010 0.000 0.974 281 S CB -0.328 62.866 63.200 -0.009 0.000 0.800 281 S HN 0.531 nan 8.310 nan 0.000 0.484 282 E N 1.723 121.917 120.200 -0.010 0.000 2.152 282 E HA 0.002 4.339 4.350 -0.021 0.000 0.192 282 E C 2.118 178.705 176.600 -0.021 0.000 0.983 282 E CA 0.696 57.087 56.400 -0.015 0.000 0.818 282 E CB -0.817 28.877 29.700 -0.011 0.000 0.758 282 E HN 0.621 nan 8.360 nan 0.000 0.467 283 I N 1.600 122.157 120.570 -0.020 0.000 2.335 283 I HA -0.259 3.898 4.170 -0.021 0.000 0.251 283 I C 2.192 178.296 176.117 -0.022 0.000 1.129 283 I CA 1.225 62.515 61.300 -0.016 0.000 1.402 283 I CB -0.320 37.655 38.000 -0.041 0.000 1.069 283 I HN 0.056 nan 8.210 nan 0.000 0.424 284 Q N 0.711 120.486 119.800 -0.042 0.000 2.515 284 Q HA -0.101 4.226 4.340 -0.021 0.000 0.214 284 Q C 0.397 176.356 176.000 -0.068 0.000 0.971 284 Q CA 0.008 55.771 55.803 -0.066 0.000 0.952 284 Q CB -0.325 28.386 28.738 -0.045 0.000 0.999 284 Q HN 0.313 nan 8.270 nan 0.000 0.524 285 E N 2.818 122.986 120.200 -0.054 0.000 2.900 285 E HA -0.153 4.184 4.350 -0.021 0.000 0.259 285 E C -0.334 176.222 176.600 -0.073 0.000 0.918 285 E CA 0.510 56.873 56.400 -0.061 0.000 0.960 285 E CB 0.326 29.975 29.700 -0.085 0.000 0.908 285 E HN -0.006 nan 8.360 nan 0.000 0.511 286 K N 5.520 125.888 120.400 -0.054 0.000 2.412 286 K HA 0.122 4.429 4.320 -0.021 0.000 0.281 286 K C 0.160 176.736 176.600 -0.041 0.000 1.027 286 K CA -0.267 55.991 56.287 -0.048 0.000 0.989 286 K CB 0.141 32.641 32.500 -0.000 0.000 0.935 286 K HN 0.622 nan 8.250 nan 0.000 0.475 287 I N 0.352 120.892 120.570 -0.051 0.000 2.822 287 I HA 0.301 4.458 4.170 -0.021 0.000 0.312 287 I C -0.123 176.014 176.117 0.034 0.000 1.011 287 I CA -0.890 60.387 61.300 -0.038 0.000 1.105 287 I CB 1.710 39.673 38.000 -0.062 0.000 1.291 287 I HN 0.528 nan 8.210 nan 0.000 0.474 288 D N 1.757 122.174 120.400 0.029 0.000 2.323 288 D HA 0.166 4.793 4.640 -0.021 0.000 0.218 288 D C -0.071 176.420 176.300 0.319 0.000 0.973 288 D CA 1.421 55.531 54.000 0.183 0.000 0.890 288 D CB 0.385 41.334 40.800 0.249 0.000 1.011 288 D HN 0.551 nan 8.370 nan 0.000 0.499 289 F N -1.166 118.875 119.950 0.152 0.000 2.662 289 F HA 0.620 5.135 4.527 -0.020 0.000 0.312 289 F C -1.278 174.637 175.800 0.190 0.000 1.113 289 F CA -1.398 56.729 58.000 0.212 0.000 0.951 289 F CB 1.286 40.495 39.000 0.348 0.000 1.344 289 F HN -0.406 nan 8.300 nan 0.000 0.462 290 V N 1.975 122.117 119.914 0.379 0.000 2.384 290 V HA 0.690 4.797 4.120 -0.021 0.000 0.287 290 V C 0.335 176.669 176.094 0.400 0.000 1.020 290 V CA -0.513 61.946 62.300 0.264 0.000 0.850 290 V CB 1.221 33.206 31.823 0.270 0.000 0.987 290 V HN 1.132 nan 8.190 nan 0.000 0.436 291 G N 5.524 114.481 108.800 0.263 0.000 2.353 291 G HA2 0.611 4.558 3.960 -0.021 0.000 0.284 291 G HA3 0.611 4.558 3.960 -0.021 0.000 0.284 291 G C -0.776 174.234 174.900 0.183 0.000 1.172 291 G CA -0.408 44.855 45.100 0.271 0.000 0.854 291 G HN 0.595 nan 8.290 nan 0.000 0.485 292 L N 2.697 124.065 121.223 0.242 0.000 2.333 292 L HA 0.371 4.698 4.340 -0.021 0.000 0.280 292 L C -0.594 176.409 176.870 0.222 0.000 1.004 292 L CA -1.186 53.818 54.840 0.274 0.000 0.820 292 L CB 1.788 44.033 42.059 0.311 0.000 1.247 292 L HN 0.367 nan 8.230 nan 0.000 0.416 293 N N 2.177 121.004 118.700 0.211 0.000 2.487 293 N HA 0.491 5.219 4.740 -0.021 0.000 0.292 293 N C -1.318 174.331 175.510 0.232 0.000 1.108 293 N CA -0.244 52.896 53.050 0.150 0.000 0.956 293 N CB 1.720 40.294 38.487 0.145 0.000 1.176 293 N HN 0.450 nan 8.380 nan 0.000 0.484 294 Y N 0.813 121.065 120.300 -0.080 0.000 2.482 294 Y HA 0.327 4.864 4.550 -0.022 0.000 0.334 294 Y C -1.084 174.672 175.900 -0.239 0.000 1.091 294 Y CA -0.514 57.586 58.100 0.001 0.000 1.027 294 Y CB 0.828 39.378 38.460 0.149 0.000 1.306 294 Y HN 0.589 nan 8.280 nan 0.000 0.446 295 Y N 1.882 121.766 120.300 -0.694 0.000 2.619 295 Y HA 0.357 4.895 4.550 -0.021 0.000 0.273 295 Y C 0.653 176.286 175.900 -0.445 0.000 1.175 295 Y CA 0.548 58.467 58.100 -0.302 0.000 1.157 295 Y CB 1.144 39.545 38.460 -0.098 0.000 1.329 295 Y HN 0.511 nan 8.280 nan 0.000 0.503 296 S N -0.568 114.697 115.700 -0.724 0.000 2.625 296 S HA 0.777 5.235 4.470 -0.021 0.000 0.271 296 S C -0.800 173.589 174.600 -0.353 0.000 1.161 296 S CA -0.148 57.841 58.200 -0.351 0.000 0.820 296 S CB 1.421 64.429 63.200 -0.320 0.000 1.137 296 S HN 0.341 nan 8.310 nan 0.000 0.470 297 G N 0.868 109.497 108.800 -0.285 0.000 2.481 297 G HA2 0.731 4.678 3.960 -0.021 0.000 0.315 297 G HA3 0.731 4.678 3.960 -0.021 0.000 0.315 297 G C -1.680 172.866 174.900 -0.591 0.000 1.231 297 G CA -0.490 44.459 45.100 -0.251 0.000 0.968 297 G HN 0.721 nan 8.290 nan 0.000 0.482 298 H N 0.239 119.242 119.070 -0.112 0.000 2.865 298 H HA 0.329 4.872 4.556 -0.021 0.000 0.362 298 H C -1.263 174.103 175.328 0.064 0.000 1.114 298 H CA -0.574 55.522 56.048 0.081 0.000 1.208 298 H CB 2.561 32.519 29.762 0.326 0.000 1.727 298 H HN 0.415 nan 8.280 nan 0.000 0.534 299 L N 3.851 125.205 121.223 0.218 0.000 2.289 299 L HA 0.416 4.743 4.340 -0.021 0.000 0.285 299 L C -0.268 176.685 176.870 0.138 0.000 1.049 299 L CA -0.440 54.471 54.840 0.118 0.000 0.804 299 L CB 0.804 42.916 42.059 0.089 0.000 1.195 299 L HN 0.482 nan 8.230 nan 0.000 0.428 300 V N 2.209 122.151 119.914 0.047 0.000 3.102 300 V HA 0.839 4.946 4.120 -0.021 0.000 0.312 300 V C -1.063 175.010 176.094 -0.034 0.000 1.135 300 V CA -0.842 61.425 62.300 -0.055 0.000 1.022 300 V CB 1.928 33.637 31.823 -0.190 0.000 1.056 300 V HN 0.896 nan 8.190 nan 0.000 0.436 301 K N 1.650 122.019 120.400 -0.051 0.000 2.536 301 K HA 0.592 4.899 4.320 -0.021 0.000 0.269 301 K C -1.237 175.372 176.600 0.014 0.000 0.965 301 K CA -0.689 55.602 56.287 0.007 0.000 0.860 301 K CB 2.288 34.802 32.500 0.023 0.000 1.423 301 K HN 0.692 nan 8.250 nan 0.000 0.438 302 F N 1.990 121.891 119.950 -0.082 0.000 2.553 302 F HA 0.239 4.753 4.527 -0.022 0.000 0.356 302 F C -0.389 175.365 175.800 -0.078 0.000 1.142 302 F CA 0.974 58.918 58.000 -0.093 0.000 1.322 302 F CB 0.747 39.702 39.000 -0.075 0.000 1.126 302 F HN 0.746 nan 8.300 nan 0.000 0.599 303 D N 6.447 126.236 120.400 -1.017 0.000 2.369 303 D HA 0.229 4.856 4.640 -0.021 0.000 0.212 303 D C -2.479 173.315 176.300 -0.845 0.000 1.326 303 D CA -1.485 52.076 54.000 -0.732 0.000 0.933 303 D CB 1.713 42.312 40.800 -0.335 0.000 1.516 303 D HN 0.116 nan 8.370 nan 0.000 0.557 304 P HA -0.025 nan 4.420 nan 0.000 0.222 304 P C 0.870 178.017 177.300 -0.254 0.000 1.147 304 P CA 0.741 63.559 63.100 -0.471 0.000 0.790 304 P CB 0.313 31.881 31.700 -0.221 0.000 0.780 305 D N -0.532 119.735 120.400 -0.222 0.000 2.346 305 D HA 0.016 4.643 4.640 -0.021 0.000 0.206 305 D C 0.597 176.826 176.300 -0.118 0.000 1.001 305 D CA 0.024 53.946 54.000 -0.129 0.000 0.871 305 D CB -0.314 40.431 40.800 -0.092 0.000 0.943 305 D HN -0.045 nan 8.370 nan 0.000 0.518 306 A N 1.888 124.605 122.820 -0.171 0.000 2.371 306 A HA 0.439 4.746 4.320 -0.021 0.000 0.257 306 A C -2.215 175.299 177.584 -0.116 0.000 1.089 306 A CA -1.114 50.843 52.037 -0.133 0.000 0.794 306 A CB -0.017 18.883 19.000 -0.167 0.000 1.029 306 A HN 0.128 nan 8.150 nan 0.000 0.488 307 P HA 0.244 nan 4.420 nan 0.000 0.267 307 P C 0.503 177.720 177.300 -0.137 0.000 1.209 307 P CA 1.376 64.472 63.100 -0.007 0.000 0.763 307 P CB 1.102 32.850 31.700 0.080 0.000 0.816 308 A N 3.660 126.320 122.820 -0.267 0.000 3.396 308 A HA -0.298 4.009 4.320 -0.021 0.000 0.267 308 A C 0.919 178.092 177.584 -0.684 0.000 1.139 308 A CA 1.521 53.060 52.037 -0.829 0.000 1.115 308 A CB -2.710 15.641 19.000 -1.082 0.000 1.133 308 A HN 0.609 nan 8.150 nan 0.000 0.920 309 K N -3.068 117.091 120.400 -0.401 0.000 3.192 309 K HA -0.169 4.138 4.320 -0.021 0.000 0.278 309 K C -0.386 175.977 176.600 -0.396 0.000 1.164 309 K CA 0.970 57.017 56.287 -0.400 0.000 0.816 309 K CB -2.100 30.213 32.500 -0.312 0.000 1.256 309 K HN 1.135 nan 8.250 nan 0.000 0.497 310 V N 0.513 120.231 119.914 -0.328 0.000 2.686 310 V HA 0.366 4.473 4.120 -0.021 0.000 0.306 310 V C -0.179 175.781 176.094 -0.223 0.000 1.065 310 V CA -0.806 61.334 62.300 -0.266 0.000 0.894 310 V CB 2.231 33.896 31.823 -0.264 0.000 1.004 310 V HN 0.181 nan 8.190 nan 0.000 0.424 311 S N 3.501 119.084 115.700 -0.195 0.000 2.503 311 S HA 0.782 5.239 4.470 -0.021 0.000 0.301 311 S C -0.681 173.836 174.600 -0.138 0.000 1.087 311 S CA -0.486 57.654 58.200 -0.099 0.000 1.042 311 S CB 1.383 64.562 63.200 -0.034 0.000 1.043 311 S HN 0.427 nan 8.310 nan 0.000 0.489 312 F N 1.487 121.459 119.950 0.037 0.000 2.418 312 F HA 0.476 4.990 4.527 -0.022 0.000 0.341 312 F C 0.586 176.427 175.800 0.070 0.000 1.120 312 F CA -0.366 57.680 58.000 0.078 0.000 1.232 312 F CB 0.788 39.845 39.000 0.095 0.000 1.175 312 F HN 0.302 nan 8.300 nan 0.000 0.569 313 V N 1.027 121.095 119.914 0.257 0.000 2.588 313 V HA 0.738 4.845 4.120 -0.021 0.000 0.304 313 V C -0.371 175.828 176.094 0.176 0.000 1.042 313 V CA -0.410 61.992 62.300 0.171 0.000 0.877 313 V CB 1.003 32.888 31.823 0.103 0.000 0.996 313 V HN 0.916 nan 8.190 nan 0.000 0.425 314 E N 5.317 125.604 120.200 0.144 0.000 2.383 314 E HA 0.633 4.970 4.350 -0.021 0.000 0.264 314 E C -0.217 176.446 176.600 0.105 0.000 1.050 314 E CA -0.329 56.149 56.400 0.130 0.000 0.896 314 E CB 0.719 30.483 29.700 0.107 0.000 0.982 314 E HN 0.888 nan 8.360 nan 0.000 0.424 315 R N 0.267 120.828 120.500 0.101 0.000 2.854 315 R HA 0.360 4.687 4.340 -0.021 0.000 0.271 315 R C -0.879 175.468 176.300 0.079 0.000 0.994 315 R CA -0.778 55.373 56.100 0.084 0.000 0.945 315 R CB 1.734 32.083 30.300 0.082 0.000 1.194 315 R HN 0.708 nan 8.270 nan 0.000 0.476 316 D N 1.348 121.790 120.400 0.069 0.000 3.085 316 D HA 0.187 4.814 4.640 -0.021 0.000 0.243 316 D C -0.681 175.662 176.300 0.071 0.000 1.232 316 D CA 0.129 54.169 54.000 0.066 0.000 0.913 316 D CB -0.057 40.776 40.800 0.055 0.000 1.108 316 D HN 0.122 nan 8.370 nan 0.000 0.468 317 L N 1.016 122.290 121.223 0.084 0.000 2.332 317 L HA 0.555 4.883 4.340 -0.021 0.000 0.269 317 L C -1.843 175.094 176.870 0.111 0.000 1.016 317 L CA -2.210 52.688 54.840 0.096 0.000 0.809 317 L CB 1.409 43.530 42.059 0.104 0.000 1.280 317 L HN 0.078 nan 8.230 nan 0.000 0.447 318 P HA 0.145 nan 4.420 nan 0.000 0.271 318 P C -1.389 176.026 177.300 0.192 0.000 1.220 318 P CA -0.073 63.116 63.100 0.149 0.000 0.768 318 P CB 0.596 32.390 31.700 0.156 0.000 0.848 319 K N 0.962 121.473 120.400 0.186 0.000 2.221 319 K HA 0.481 4.788 4.320 -0.021 0.000 0.243 319 K C 0.808 177.520 176.600 0.187 0.000 0.968 319 K CA -0.691 55.704 56.287 0.180 0.000 0.846 319 K CB 1.464 34.040 32.500 0.126 0.000 1.141 319 K HN 0.459 nan 8.250 nan 0.000 0.434 320 T N -2.141 112.447 114.554 0.056 0.000 2.814 320 T HA 0.271 4.608 4.350 -0.021 0.000 0.284 320 T C 1.351 175.911 174.700 -0.233 0.000 0.998 320 T CA -0.280 61.680 62.100 -0.233 0.000 0.935 320 T CB 1.009 69.503 68.868 -0.624 0.000 1.167 320 T HN 0.544 nan 8.240 nan 0.000 0.545 321 A N 0.202 122.796 122.820 -0.376 0.000 2.076 321 A HA -0.015 4.292 4.320 -0.021 0.000 0.220 321 A C 2.232 179.611 177.584 -0.343 0.000 1.160 321 A CA 1.196 53.070 52.037 -0.273 0.000 0.653 321 A CB -0.939 17.898 19.000 -0.271 0.000 0.801 321 A HN 0.764 nan 8.150 nan 0.000 0.455 322 M N -1.609 117.645 119.600 -0.577 0.000 2.619 322 M HA 0.103 4.570 4.480 -0.021 0.000 0.251 322 M C 1.573 177.592 176.300 -0.469 0.000 1.106 322 M CA 1.022 55.871 55.300 -0.751 0.000 1.086 322 M CB -1.084 30.457 32.600 -1.765 0.000 1.465 322 M HN 0.784 nan 8.290 nan 0.000 0.506 323 G N -0.192 108.467 108.800 -0.235 0.000 2.143 323 G HA2 -0.195 3.753 3.960 -0.021 0.000 0.249 323 G HA3 -0.195 3.753 3.960 -0.021 0.000 0.249 323 G C -0.579 174.428 174.900 0.179 0.000 0.981 323 G CA -0.280 44.816 45.100 -0.006 0.000 0.665 323 G HN 0.435 nan 8.290 nan 0.000 0.528 324 W N 2.072 123.372 121.300 0.000 0.000 2.358 324 W HA 0.552 5.198 4.660 -0.023 0.000 0.307 324 W C 0.623 177.163 176.519 0.035 0.000 1.203 324 W CA -1.683 55.666 57.345 0.007 0.000 1.279 324 W CB -0.001 29.465 29.460 0.009 0.000 1.264 324 W HN 0.259 nan 8.180 nan 0.000 0.474 325 E N 2.866 123.199 120.200 0.221 0.000 2.480 325 E HA 0.017 4.354 4.350 -0.021 0.000 0.258 325 E C -0.005 176.725 176.600 0.216 0.000 0.984 325 E CA 0.218 56.718 56.400 0.166 0.000 0.930 325 E CB 0.724 30.473 29.700 0.083 0.000 0.936 325 E HN 0.260 nan 8.360 nan 0.000 0.466 326 I N 3.863 124.596 120.570 0.273 0.000 2.308 326 I HA 0.048 4.205 4.170 -0.021 0.000 0.293 326 I C -0.403 175.862 176.117 0.247 0.000 1.078 326 I CA -0.316 61.196 61.300 0.353 0.000 1.292 326 I CB 0.479 38.731 38.000 0.420 0.000 1.423 326 I HN 0.225 nan 8.210 nan 0.000 0.493 327 V N 8.333 128.411 119.914 0.274 0.000 2.383 327 V HA 0.185 4.293 4.120 -0.021 0.000 0.261 327 V C -1.861 174.347 176.094 0.191 0.000 0.987 327 V CA -0.902 61.534 62.300 0.226 0.000 0.853 327 V CB 0.941 32.936 31.823 0.287 0.000 1.095 327 V HN 0.565 nan 8.190 nan 0.000 0.461 328 P HA -0.130 nan 4.420 nan 0.000 0.222 328 P C 1.528 178.689 177.300 -0.232 0.000 1.147 328 P CA 0.885 63.667 63.100 -0.530 0.000 0.790 328 P CB 0.308 31.589 31.700 -0.698 0.000 0.780 329 E N -0.209 119.923 120.200 -0.113 0.000 2.478 329 E HA -0.055 4.282 4.350 -0.021 0.000 0.198 329 E C 1.942 178.391 176.600 -0.253 0.000 1.046 329 E CA 1.211 57.547 56.400 -0.107 0.000 0.870 329 E CB -1.357 28.303 29.700 -0.066 0.000 0.818 329 E HN 0.196 nan 8.360 nan 0.000 0.527 330 G N 1.989 110.595 108.800 -0.324 0.000 2.422 330 G HA2 -0.217 3.730 3.960 -0.021 0.000 0.218 330 G HA3 -0.217 3.730 3.960 -0.021 0.000 0.218 330 G C 1.587 176.070 174.900 -0.695 0.000 1.146 330 G CA 0.608 45.371 45.100 -0.562 0.000 0.769 330 G HN 0.340 nan 8.290 nan 0.000 0.547 331 I N -0.754 119.377 120.570 -0.732 0.000 2.493 331 I HA -0.066 4.091 4.170 -0.021 0.000 0.254 331 I C 2.343 178.418 176.117 -0.070 0.000 1.160 331 I CA 0.880 61.911 61.300 -0.448 0.000 1.445 331 I CB 0.027 38.011 38.000 -0.026 0.000 1.086 331 I HN 0.359 nan 8.210 nan 0.000 0.433 332 Y N -0.131 120.088 120.300 -0.135 0.000 2.184 332 Y HA -0.284 4.254 4.550 -0.021 0.000 0.290 332 Y C 2.188 178.053 175.900 -0.059 0.000 1.129 332 Y CA 1.636 59.696 58.100 -0.067 0.000 1.144 332 Y CB -0.832 37.595 38.460 -0.056 0.000 0.995 332 Y HN 0.316 nan 8.280 nan 0.000 0.513 333 W N 0.685 121.782 121.300 -0.338 0.000 2.338 333 W HA -0.259 4.388 4.660 -0.023 0.000 0.304 333 W C 2.027 178.405 176.519 -0.234 0.000 1.212 333 W CA 2.285 59.397 57.345 -0.388 0.000 1.264 333 W CB -0.395 28.770 29.460 -0.492 0.000 1.142 333 W HN 0.237 nan 8.180 nan 0.000 0.512 334 I N 0.112 120.753 120.570 0.120 0.000 2.500 334 I HA -0.163 3.994 4.170 -0.021 0.000 0.252 334 I C 2.158 178.275 176.117 -0.000 0.000 1.142 334 I CA 1.427 62.849 61.300 0.202 0.000 1.451 334 I CB -0.463 37.789 38.000 0.420 0.000 1.093 334 I HN -0.003 nan 8.210 nan 0.000 0.430 335 L N -0.179 120.988 121.223 -0.094 0.000 2.072 335 L HA -0.145 4.183 4.340 -0.021 0.000 0.205 335 L C 2.498 179.221 176.870 -0.244 0.000 1.079 335 L CA 0.896 55.667 54.840 -0.114 0.000 0.752 335 L CB -0.667 41.359 42.059 -0.055 0.000 0.906 335 L HN 0.055 nan 8.230 nan 0.000 0.436 336 K N 0.365 120.507 120.400 -0.429 0.000 2.002 336 K HA -0.212 4.095 4.320 -0.021 0.000 0.209 336 K C 2.099 178.441 176.600 -0.430 0.000 1.048 336 K CA 1.360 57.355 56.287 -0.486 0.000 0.930 336 K CB -0.350 31.717 32.500 -0.721 0.000 0.714 336 K HN 0.016 nan 8.250 nan 0.000 0.438 337 K N 1.150 121.208 120.400 -0.570 0.000 2.103 337 K HA -0.095 4.212 4.320 -0.021 0.000 0.207 337 K C 2.009 178.503 176.600 -0.177 0.000 1.048 337 K CA 0.799 56.787 56.287 -0.498 0.000 0.930 337 K CB -0.462 31.480 32.500 -0.929 0.000 0.716 337 K HN -0.025 nan 8.250 nan 0.000 0.444 338 V N 0.541 120.352 119.914 -0.173 0.000 2.427 338 V HA -0.217 3.890 4.120 -0.021 0.000 0.248 338 V C 2.152 178.116 176.094 -0.217 0.000 1.051 338 V CA 2.162 64.272 62.300 -0.317 0.000 1.048 338 V CB -0.256 31.214 31.823 -0.589 0.000 0.666 338 V HN 0.421 nan 8.190 nan 0.000 0.456 339 K N 0.591 120.873 120.400 -0.196 0.000 2.026 339 K HA -0.206 4.101 4.320 -0.021 0.000 0.208 339 K C 1.954 178.445 176.600 -0.182 0.000 1.048 339 K CA 2.345 58.531 56.287 -0.168 0.000 0.929 339 K CB -0.524 31.884 32.500 -0.154 0.000 0.713 339 K HN 0.590 nan 8.250 nan 0.000 0.439 340 E N 0.115 120.194 120.200 -0.203 0.000 2.085 340 E HA -0.199 4.138 4.350 -0.021 0.000 0.194 340 E C 2.038 178.501 176.600 -0.230 0.000 0.994 340 E CA 1.717 57.998 56.400 -0.199 0.000 0.801 340 E CB -0.021 29.552 29.700 -0.212 0.000 0.743 340 E HN 0.501 nan 8.360 nan 0.000 0.453 341 E N -0.898 119.131 120.200 -0.286 0.000 2.086 341 E HA -0.079 4.258 4.350 -0.021 0.000 0.190 341 E C 1.116 177.244 176.600 -0.787 0.000 0.975 341 E CA 0.815 56.896 56.400 -0.531 0.000 0.813 341 E CB 0.234 29.614 29.700 -0.533 0.000 0.768 341 E HN 0.294 nan 8.360 nan 0.000 0.457 342 Y N -0.866 119.319 120.300 -0.191 0.000 2.423 342 Y HA 0.216 4.753 4.550 -0.022 0.000 0.257 342 Y C 0.226 175.819 175.900 -0.512 0.000 1.087 342 Y CA -0.447 57.408 58.100 -0.407 0.000 1.258 342 Y CB 0.422 38.581 38.460 -0.502 0.000 1.237 342 Y HN -0.110 nan 8.280 nan 0.000 0.517 343 N N 1.174 119.740 118.700 -0.223 0.000 2.688 343 N HA -0.126 4.601 4.740 -0.021 0.000 0.258 343 N C -2.915 172.490 175.510 -0.176 0.000 1.016 343 N CA 0.124 53.068 53.050 -0.177 0.000 0.747 343 N CB -0.424 37.978 38.487 -0.142 0.000 0.895 343 N HN 0.136 nan 8.380 nan 0.000 0.543 344 P HA 0.111 nan 4.420 nan 0.000 0.269 344 P C -1.698 175.635 177.300 0.055 0.000 1.209 344 P CA -0.993 62.108 63.100 0.001 0.000 0.776 344 P CB 0.470 32.224 31.700 0.090 0.000 0.876 345 P HA -0.060 nan 4.420 nan 0.000 0.216 345 P C 0.042 177.399 177.300 0.095 0.000 1.153 345 P CA 1.498 64.658 63.100 0.100 0.000 0.848 345 P CB 0.479 32.257 31.700 0.131 0.000 0.787 346 E N -0.916 119.376 120.200 0.153 0.000 2.293 346 E HA 0.505 4.842 4.350 -0.021 0.000 0.270 346 E C -1.265 175.442 176.600 0.178 0.000 0.879 346 E CA -0.948 55.527 56.400 0.125 0.000 0.756 346 E CB 2.993 32.806 29.700 0.188 0.000 1.208 346 E HN -0.292 nan 8.360 nan 0.000 0.428 347 V N 2.645 122.586 119.914 0.045 0.000 2.656 347 V HA 0.417 4.524 4.120 -0.021 0.000 0.307 347 V C -1.347 174.729 176.094 -0.030 0.000 1.051 347 V CA -0.829 61.541 62.300 0.117 0.000 0.893 347 V CB 1.019 32.887 31.823 0.075 0.000 0.999 347 V HN 0.583 nan 8.190 nan 0.000 0.426 348 Y N 3.169 123.574 120.300 0.174 0.000 2.446 348 Y HA 0.557 5.094 4.550 -0.022 0.000 0.345 348 Y C 0.137 176.130 175.900 0.155 0.000 0.984 348 Y CA -1.157 57.011 58.100 0.113 0.000 1.058 348 Y CB 1.779 40.273 38.460 0.057 0.000 1.220 348 Y HN 0.352 nan 8.280 nan 0.000 0.455 349 I N 3.205 123.967 120.570 0.319 0.000 2.347 349 I HA 0.019 4.176 4.170 -0.021 0.000 0.294 349 I C 1.143 177.386 176.117 0.210 0.000 1.090 349 I CA 0.222 61.671 61.300 0.248 0.000 1.314 349 I CB 0.291 38.448 38.000 0.262 0.000 1.423 349 I HN 0.819 nan 8.210 nan 0.000 0.503 350 T N 2.491 117.127 114.554 0.136 0.000 3.067 350 T HA 0.221 4.558 4.350 -0.021 0.000 0.257 350 T C 0.532 175.238 174.700 0.010 0.000 1.105 350 T CA 0.145 62.235 62.100 -0.017 0.000 1.104 350 T CB 0.330 69.146 68.868 -0.087 0.000 0.925 350 T HN 0.569 nan 8.240 nan 0.000 0.498 351 E N 0.752 120.974 120.200 0.037 0.000 2.354 351 E HA 0.439 4.776 4.350 -0.021 0.000 0.283 351 E C -1.483 175.031 176.600 -0.143 0.000 0.938 351 E CA -0.734 55.699 56.400 0.054 0.000 0.777 351 E CB 1.895 31.658 29.700 0.105 0.000 1.222 351 E HN 0.232 nan 8.360 nan 0.000 0.423 352 N N 1.632 120.253 118.700 -0.131 0.000 2.446 352 N HA 0.630 5.357 4.740 -0.021 0.000 0.272 352 N C -1.278 174.313 175.510 0.134 0.000 1.127 352 N CA -0.276 52.670 53.050 -0.174 0.000 0.896 352 N CB 2.274 40.778 38.487 0.028 0.000 1.658 352 N HN 0.648 nan 8.380 nan 0.000 0.483 353 G N 0.508 109.454 108.800 0.244 0.000 2.322 353 G HA2 0.667 4.615 3.960 -0.021 0.000 0.295 353 G HA3 0.667 4.615 3.960 -0.021 0.000 0.295 353 G C -2.149 172.780 174.900 0.048 0.000 1.369 353 G CA -0.048 45.278 45.100 0.377 0.000 0.821 353 G HN 0.728 nan 8.290 nan 0.000 0.536 354 A N -1.284 121.426 122.820 -0.183 0.000 2.572 354 A HA 1.021 5.328 4.320 -0.021 0.000 0.295 354 A C -0.296 176.678 177.584 -1.016 0.000 1.072 354 A CA 0.183 51.774 52.037 -0.743 0.000 0.691 354 A CB 1.500 19.795 19.000 -1.174 0.000 1.291 354 A HN 2.449 nan 8.150 nan 0.000 0.404 355 A N 0.836 122.756 122.820 -1.500 0.000 2.288 355 A HA 0.844 5.151 4.320 -0.021 0.000 0.320 355 A C -1.190 175.737 177.584 -1.096 0.000 1.217 355 A CA -0.182 51.062 52.037 -1.322 0.000 0.840 355 A CB -0.015 18.114 19.000 -1.452 0.000 1.179 355 A HN 0.797 nan 8.150 nan 0.000 0.504 356 F N 0.286 120.064 119.950 -0.287 0.000 2.599 356 F HA 0.301 4.815 4.527 -0.022 0.000 0.311 356 F C -0.342 175.402 175.800 -0.093 0.000 1.076 356 F CA -1.066 56.840 58.000 -0.158 0.000 0.937 356 F CB 1.799 40.740 39.000 -0.098 0.000 1.282 356 F HN 0.544 nan 8.300 nan 0.000 0.460 357 D N 2.332 122.830 120.400 0.163 0.000 2.385 357 D HA 0.034 4.661 4.640 -0.021 0.000 0.260 357 D C -0.659 175.714 176.300 0.121 0.000 1.326 357 D CA 0.314 54.377 54.000 0.105 0.000 1.023 357 D CB 0.045 40.891 40.800 0.077 0.000 1.083 357 D HN 0.323 nan 8.370 nan 0.000 0.517 358 D N 1.169 121.661 120.400 0.154 0.000 2.304 358 D HA 0.199 4.827 4.640 -0.021 0.000 0.250 358 D C 0.507 176.889 176.300 0.137 0.000 1.107 358 D CA -0.302 53.795 54.000 0.163 0.000 0.885 358 D CB 2.169 43.130 40.800 0.269 0.000 1.192 358 D HN 0.101 nan 8.370 nan 0.000 0.436 359 V N -0.755 119.156 119.914 -0.005 0.000 2.656 359 V HA 0.434 4.541 4.120 -0.021 0.000 0.307 359 V C 0.045 175.993 176.094 -0.243 0.000 1.051 359 V CA -1.108 61.142 62.300 -0.083 0.000 0.893 359 V CB 1.619 33.422 31.823 -0.033 0.000 0.999 359 V HN 0.210 nan 8.190 nan 0.000 0.426 360 V N 3.118 122.833 119.914 -0.331 0.000 2.387 360 V HA 0.274 4.381 4.120 -0.021 0.000 0.260 360 V C 0.943 176.920 176.094 -0.195 0.000 1.054 360 V CA 0.281 62.368 62.300 -0.354 0.000 0.967 360 V CB 0.050 31.651 31.823 -0.372 0.000 1.036 360 V HN 0.984 nan 8.190 nan 0.000 0.481 361 S N 3.803 119.392 115.700 -0.185 0.000 2.600 361 S HA 0.308 4.765 4.470 -0.021 0.000 0.265 361 S C 1.802 176.358 174.600 -0.073 0.000 1.325 361 S CA 0.172 58.317 58.200 -0.092 0.000 1.002 361 S CB 1.138 64.312 63.200 -0.042 0.000 0.921 361 S HN 1.001 nan 8.310 nan 0.000 0.554 362 E N 1.312 121.493 120.200 -0.031 0.000 2.187 362 E HA -0.264 4.073 4.350 -0.021 0.000 0.199 362 E C 1.073 177.659 176.600 -0.024 0.000 1.004 362 E CA 1.898 58.283 56.400 -0.024 0.000 0.813 362 E CB -1.239 28.456 29.700 -0.008 0.000 0.736 362 E HN 0.867 nan 8.360 nan 0.000 0.468 363 D N -1.858 118.535 120.400 -0.012 0.000 2.378 363 D HA 0.258 4.885 4.640 -0.021 0.000 0.227 363 D C 1.395 177.670 176.300 -0.041 0.000 1.012 363 D CA 0.778 54.774 54.000 -0.007 0.000 0.905 363 D CB -0.426 40.401 40.800 0.045 0.000 0.895 363 D HN 0.857 nan 8.370 nan 0.000 0.532 364 G N -0.151 108.604 108.800 -0.076 0.000 2.160 364 G HA2 -0.337 3.610 3.960 -0.021 0.000 0.251 364 G HA3 -0.337 3.610 3.960 -0.021 0.000 0.251 364 G C 0.159 174.984 174.900 -0.125 0.000 1.008 364 G CA 0.093 45.137 45.100 -0.095 0.000 0.724 364 G HN 0.479 nan 8.290 nan 0.000 0.514 365 R N -1.472 118.913 120.500 -0.191 0.000 2.888 365 R HA 0.660 4.987 4.340 -0.021 0.000 0.266 365 R C -0.727 175.315 176.300 -0.430 0.000 1.020 365 R CA -0.850 55.097 56.100 -0.254 0.000 0.963 365 R CB 2.281 32.437 30.300 -0.240 0.000 1.197 365 R HN 0.103 nan 8.270 nan 0.000 0.481 366 V N 2.740 122.437 119.914 -0.362 0.000 2.378 366 V HA 0.235 4.342 4.120 -0.021 0.000 0.288 366 V C -0.420 175.528 176.094 -0.244 0.000 1.016 366 V CA -0.759 61.351 62.300 -0.317 0.000 0.840 366 V CB 1.270 32.975 31.823 -0.196 0.000 0.994 366 V HN 0.649 nan 8.190 nan 0.000 0.431 367 H N 3.989 123.048 119.070 -0.018 0.000 2.652 367 H HA 0.211 4.754 4.556 -0.022 0.000 0.233 367 H C -0.080 175.231 175.328 -0.028 0.000 1.762 367 H CA -0.745 55.298 56.048 -0.009 0.000 1.285 367 H CB 0.129 29.878 29.762 -0.022 0.000 1.668 367 H HN 0.761 nan 8.280 nan 0.000 0.550 368 D N 0.856 121.300 120.400 0.073 0.000 2.619 368 D HA -0.030 4.598 4.640 -0.021 0.000 0.224 368 D C 1.182 177.466 176.300 -0.026 0.000 1.133 368 D CA -0.449 53.560 54.000 0.015 0.000 1.017 368 D CB 0.837 41.671 40.800 0.057 0.000 1.077 368 D HN 0.167 nan 8.370 nan 0.000 0.503 369 Q N 2.059 121.821 119.800 -0.063 0.000 2.167 369 Q HA -0.199 4.129 4.340 -0.021 0.000 0.202 369 Q C 1.324 177.220 176.000 -0.173 0.000 0.970 369 Q CA 1.654 57.390 55.803 -0.112 0.000 0.855 369 Q CB -0.148 28.530 28.738 -0.099 0.000 0.911 369 Q HN 0.517 nan 8.270 nan 0.000 0.438 370 N N -0.129 118.400 118.700 -0.286 0.000 2.104 370 N HA -0.236 4.491 4.740 -0.021 0.000 0.190 370 N C 1.629 176.974 175.510 -0.274 0.000 1.024 370 N CA 1.825 54.559 53.050 -0.528 0.000 0.853 370 N CB -0.611 37.139 38.487 -1.228 0.000 1.008 370 N HN 0.266 nan 8.380 nan 0.000 0.424 371 R N 0.122 120.592 120.500 -0.050 0.000 2.073 371 R HA 0.156 4.483 4.340 -0.021 0.000 0.229 371 R C 2.245 178.648 176.300 0.173 0.000 1.120 371 R CA 0.685 56.970 56.100 0.308 0.000 0.967 371 R CB -0.358 30.116 30.300 0.289 0.000 0.862 371 R HN 0.232 nan 8.270 nan 0.000 0.436 372 I N 1.332 121.873 120.570 -0.049 0.000 2.151 372 I HA -0.335 3.822 4.170 -0.021 0.000 0.243 372 I C 1.357 177.226 176.117 -0.414 0.000 1.080 372 I CA 1.726 62.787 61.300 -0.398 0.000 1.339 372 I CB -0.128 37.581 38.000 -0.485 0.000 1.039 372 I HN 0.257 nan 8.210 nan 0.000 0.409 373 D N -0.642 119.655 120.400 -0.172 0.000 2.144 373 D HA -0.234 4.393 4.640 -0.021 0.000 0.199 373 D C 1.814 178.187 176.300 0.121 0.000 0.984 373 D CA 1.190 55.151 54.000 -0.065 0.000 0.834 373 D CB -0.388 40.395 40.800 -0.030 0.000 0.955 373 D HN 0.399 nan 8.370 nan 0.000 0.465 374 Y N 1.449 121.841 120.300 0.153 0.000 2.089 374 Y HA -0.163 4.373 4.550 -0.022 0.000 0.282 374 Y C 2.210 178.373 175.900 0.437 0.000 1.139 374 Y CA 1.416 59.727 58.100 0.352 0.000 1.123 374 Y CB -0.542 38.165 38.460 0.412 0.000 0.980 374 Y HN -0.111 nan 8.280 nan 0.000 0.493 375 L N -0.082 121.506 121.223 0.609 0.000 2.013 375 L HA -0.314 4.013 4.340 -0.021 0.000 0.212 375 L C 2.753 179.954 176.870 0.553 0.000 1.073 375 L CA 2.035 57.256 54.840 0.634 0.000 0.753 375 L CB -0.911 41.554 42.059 0.676 0.000 0.890 375 L HN 0.076 nan 8.230 nan 0.000 0.432 376 K N 0.010 120.610 120.400 0.332 0.000 2.009 376 K HA -0.184 4.124 4.320 -0.021 0.000 0.210 376 K C 2.135 178.899 176.600 0.273 0.000 1.049 376 K CA 1.322 57.837 56.287 0.380 0.000 0.929 376 K CB -0.676 31.882 32.500 0.097 0.000 0.714 376 K HN 0.493 nan 8.250 nan 0.000 0.440 377 A N -0.394 122.521 122.820 0.158 0.000 1.972 377 A HA -0.134 4.173 4.320 -0.021 0.000 0.219 377 A C 2.036 179.631 177.584 0.019 0.000 1.169 377 A CA 2.145 54.207 52.037 0.041 0.000 0.635 377 A CB -0.802 18.161 19.000 -0.061 0.000 0.810 377 A HN 0.735 nan 8.150 nan 0.000 0.446 378 H N -0.420 118.725 119.070 0.126 0.000 2.307 378 H HA 0.081 4.623 4.556 -0.023 0.000 0.303 378 H C 1.902 177.400 175.328 0.283 0.000 1.073 378 H CA 1.740 57.904 56.048 0.193 0.000 1.338 378 H CB -0.203 29.697 29.762 0.230 0.000 1.389 378 H HN 0.422 nan 8.280 nan 0.000 0.503 379 I N 0.202 121.018 120.570 0.409 0.000 2.315 379 I HA -0.251 3.906 4.170 -0.021 0.000 0.251 379 I C 2.591 178.960 176.117 0.420 0.000 1.125 379 I CA 1.327 62.822 61.300 0.324 0.000 1.392 379 I CB -0.450 37.706 38.000 0.259 0.000 1.065 379 I HN 0.382 nan 8.210 nan 0.000 0.424 380 G N -0.177 108.798 108.800 0.292 0.000 2.402 380 G HA2 -0.190 3.757 3.960 -0.021 0.000 0.216 380 G HA3 -0.190 3.757 3.960 -0.021 0.000 0.216 380 G C 1.594 176.628 174.900 0.224 0.000 1.162 380 G CA 0.229 45.449 45.100 0.201 0.000 0.777 380 G HN 0.276 nan 8.290 nan 0.000 0.539 381 Q N 0.390 120.294 119.800 0.173 0.000 2.167 381 Q HA 0.064 4.392 4.340 -0.021 0.000 0.202 381 Q C 2.898 179.043 176.000 0.241 0.000 0.970 381 Q CA 1.182 57.072 55.803 0.143 0.000 0.855 381 Q CB -0.383 28.392 28.738 0.061 0.000 0.911 381 Q HN 0.463 nan 8.270 nan 0.000 0.438 382 A N -0.252 122.751 122.820 0.305 0.000 1.930 382 A HA -0.160 4.147 4.320 -0.021 0.000 0.217 382 A C 1.842 179.583 177.584 0.261 0.000 1.175 382 A CA 0.987 53.224 52.037 0.334 0.000 0.627 382 A CB -0.931 18.343 19.000 0.457 0.000 0.815 382 A HN 0.533 nan 8.150 nan 0.000 0.443 383 W N 1.020 122.322 121.300 0.004 0.000 2.355 383 W HA -0.203 4.451 4.660 -0.009 0.000 0.309 383 W C 2.142 178.532 176.519 -0.215 0.000 1.206 383 W CA 2.197 59.291 57.345 -0.418 0.000 1.284 383 W CB -0.055 29.049 29.460 -0.594 0.000 1.145 383 W HN 0.262 nan 8.180 nan 0.000 0.502 384 K N 0.167 120.630 120.400 0.105 0.000 2.152 384 K HA -0.202 4.105 4.320 -0.021 0.000 0.206 384 K C 2.044 178.622 176.600 -0.036 0.000 1.048 384 K CA 1.596 57.860 56.287 -0.040 0.000 0.933 384 K CB -0.417 32.111 32.500 0.046 0.000 0.721 384 K HN 0.213 nan 8.250 nan 0.000 0.447 385 A N 1.324 124.199 122.820 0.093 0.000 1.872 385 A HA -0.087 4.220 4.320 -0.021 0.000 0.214 385 A C 2.028 179.556 177.584 -0.093 0.000 1.187 385 A CA 1.167 53.249 52.037 0.075 0.000 0.614 385 A CB -0.471 18.571 19.000 0.069 0.000 0.826 385 A HN 0.308 nan 8.150 nan 0.000 0.442 386 I N -0.047 120.418 120.570 -0.175 0.000 2.194 386 I HA -0.328 3.830 4.170 -0.021 0.000 0.246 386 I C 2.543 178.469 176.117 -0.319 0.000 1.093 386 I CA 1.354 62.510 61.300 -0.240 0.000 1.355 386 I CB -0.425 37.384 38.000 -0.317 0.000 1.046 386 I HN 0.353 nan 8.210 nan 0.000 0.413 387 Q N 0.872 120.377 119.800 -0.492 0.000 2.170 387 Q HA -0.187 4.140 4.340 -0.021 0.000 0.203 387 Q C 1.477 177.334 176.000 -0.240 0.000 0.976 387 Q CA 1.364 56.890 55.803 -0.460 0.000 0.858 387 Q CB -0.452 27.888 28.738 -0.664 0.000 0.907 387 Q HN 0.640 nan 8.270 nan 0.000 0.433 388 E N -0.520 119.582 120.200 -0.163 0.000 2.403 388 E HA 0.235 4.572 4.350 -0.021 0.000 0.187 388 E C 0.516 177.057 176.600 -0.098 0.000 1.073 388 E CA 0.299 56.646 56.400 -0.089 0.000 0.888 388 E CB 0.205 29.901 29.700 -0.006 0.000 1.035 388 E HN 0.457 nan 8.360 nan 0.000 0.471 389 G N 0.897 109.627 108.800 -0.116 0.000 2.176 389 G HA2 -0.267 3.681 3.960 -0.021 0.000 0.232 389 G HA3 -0.267 3.681 3.960 -0.021 0.000 0.232 389 G C 0.406 175.253 174.900 -0.087 0.000 0.986 389 G CA -0.094 44.949 45.100 -0.096 0.000 0.643 389 G HN 0.186 nan 8.290 nan 0.000 0.522 390 V N 2.664 122.521 119.914 -0.094 0.000 2.521 390 V HA 0.316 4.423 4.120 -0.021 0.000 0.286 390 V C -0.860 175.204 176.094 -0.050 0.000 1.034 390 V CA -0.284 61.969 62.300 -0.079 0.000 1.045 390 V CB 1.147 32.919 31.823 -0.084 0.000 0.974 390 V HN 0.243 nan 8.190 nan 0.000 0.480 391 P HA 0.121 nan 4.420 nan 0.000 0.225 391 P C -0.382 176.896 177.300 -0.037 0.000 1.768 391 P CA -0.381 62.701 63.100 -0.029 0.000 0.943 391 P CB 0.101 31.789 31.700 -0.021 0.000 1.936 392 L N 1.999 123.224 121.223 0.003 0.000 2.433 392 L HA 0.102 4.429 4.340 -0.021 0.000 0.275 392 L C 1.121 177.997 176.870 0.009 0.000 1.128 392 L CA 0.700 55.558 54.840 0.030 0.000 0.875 392 L CB 0.384 42.550 42.059 0.179 0.000 1.171 392 L HN -0.107 nan 8.230 nan 0.000 0.463 393 K N 3.958 124.107 120.400 -0.418 0.000 2.358 393 K HA 0.511 4.818 4.320 -0.021 0.000 0.197 393 K C 0.455 176.418 176.600 -1.062 0.000 1.025 393 K CA 0.426 56.324 56.287 -0.647 0.000 1.104 393 K CB 0.701 32.727 32.500 -0.790 0.000 0.855 393 K HN 0.708 nan 8.250 nan 0.000 0.531 394 G N 0.315 108.441 108.800 -1.123 0.000 2.466 394 G HA2 0.390 4.337 3.960 -0.021 0.000 0.291 394 G HA3 0.390 4.337 3.960 -0.021 0.000 0.291 394 G C -2.347 172.299 174.900 -0.424 0.000 1.460 394 G CA -0.708 43.711 45.100 -1.135 0.000 0.791 394 G HN 0.004 nan 8.290 nan 0.000 0.505 395 Y N 0.041 120.005 120.300 -0.561 0.000 2.401 395 Y HA 0.729 5.269 4.550 -0.017 0.000 0.330 395 Y C -1.965 173.901 175.900 -0.057 0.000 1.071 395 Y CA -1.498 56.569 58.100 -0.054 0.000 1.049 395 Y CB 1.539 40.040 38.460 0.068 0.000 1.239 395 Y HN 0.475 nan 8.280 nan 0.000 0.437 396 F N 5.386 125.179 119.950 -0.261 0.000 2.482 396 F HA 0.613 5.129 4.527 -0.018 0.000 0.331 396 F C -0.473 175.173 175.800 -0.255 0.000 1.115 396 F CA -1.143 56.784 58.000 -0.122 0.000 0.955 396 F CB 1.752 40.690 39.000 -0.102 0.000 1.136 396 F HN 0.208 nan 8.300 nan 0.000 0.452 397 V N 3.340 123.284 119.914 0.049 0.000 2.546 397 V HA 0.073 4.180 4.120 -0.021 0.000 0.284 397 V C -0.525 175.667 176.094 0.162 0.000 1.050 397 V CA -0.729 61.578 62.300 0.013 0.000 0.981 397 V CB 1.252 32.964 31.823 -0.185 0.000 0.990 397 V HN 0.739 nan 8.190 nan 0.000 0.474 398 W N 5.332 126.685 121.300 0.087 0.000 2.314 398 W HA 0.608 5.255 4.660 -0.022 0.000 0.310 398 W C -0.190 176.462 176.519 0.223 0.000 1.075 398 W CA -0.151 57.283 57.345 0.148 0.000 1.253 398 W CB 1.674 31.257 29.460 0.205 0.000 1.238 398 W HN 0.616 nan 8.180 nan 0.000 0.440 399 S N 4.136 119.675 115.700 -0.268 0.000 2.667 399 S HA 0.303 4.760 4.470 -0.021 0.000 0.292 399 S C 0.415 174.834 174.600 -0.301 0.000 1.126 399 S CA -0.691 57.078 58.200 -0.717 0.000 0.881 399 S CB 1.515 63.835 63.200 -1.465 0.000 1.132 399 S HN 0.543 nan 8.310 nan 0.000 0.492 400 L N 2.417 123.492 121.223 -0.245 0.000 2.042 400 L HA 0.290 4.617 4.340 -0.021 0.000 0.210 400 L C -0.083 176.710 176.870 -0.128 0.000 1.076 400 L CA 1.958 56.726 54.840 -0.121 0.000 0.749 400 L CB -0.436 41.581 42.059 -0.070 0.000 0.893 400 L HN 0.622 nan 8.230 nan 0.000 0.432 401 L N -0.578 120.538 121.223 -0.178 0.000 2.354 401 L HA 0.382 4.709 4.340 -0.021 0.000 0.264 401 L C -0.569 176.230 176.870 -0.119 0.000 1.008 401 L CA -1.325 53.440 54.840 -0.125 0.000 0.819 401 L CB 1.311 43.317 42.059 -0.089 0.000 1.339 401 L HN -0.174 nan 8.230 nan 0.000 0.420 402 D N 1.857 122.205 120.400 -0.086 0.000 2.472 402 D HA 0.204 4.832 4.640 -0.021 0.000 0.237 402 D C -0.433 175.932 176.300 0.109 0.000 1.141 402 D CA 0.668 54.658 54.000 -0.017 0.000 0.875 402 D CB 0.528 41.235 40.800 -0.155 0.000 1.192 402 D HN 0.669 nan 8.370 nan 0.000 0.450 403 N N -0.645 118.171 118.700 0.192 0.000 3.364 403 N HA 0.225 4.952 4.740 -0.021 0.000 0.294 403 N C -1.492 174.059 175.510 0.069 0.000 1.562 403 N CA -0.903 52.265 53.050 0.196 0.000 0.862 403 N CB 0.137 38.627 38.487 0.005 0.000 1.691 403 N HN 0.210 nan 8.380 nan 0.000 0.572 404 F N 0.939 120.683 119.950 -0.344 0.000 2.462 404 F HA 0.317 4.831 4.527 -0.022 0.000 0.360 404 F C 0.708 176.064 175.800 -0.739 0.000 1.134 404 F CA -0.385 57.111 58.000 -0.842 0.000 1.148 404 F CB 0.502 38.977 39.000 -0.875 0.000 1.147 404 F HN 0.644 nan 8.300 nan 0.000 0.550 405 E N 7.219 126.897 120.200 -0.869 0.000 2.452 405 E HA 0.167 4.504 4.350 -0.021 0.000 0.293 405 E C -0.210 175.981 176.600 -0.681 0.000 1.535 405 E CA 0.001 56.014 56.400 -0.645 0.000 1.816 405 E CB -0.556 29.037 29.700 -0.178 0.000 1.494 405 E HN 0.743 nan 8.360 nan 0.000 0.464 406 W N 0.226 120.873 121.300 -1.088 0.000 2.245 406 W HA -0.473 4.174 4.660 -0.022 0.000 0.286 406 W C 1.822 178.078 176.519 -0.437 0.000 1.350 406 W CA 0.671 57.487 57.345 -0.881 0.000 1.307 406 W CB -1.711 27.484 29.460 -0.441 0.000 0.894 406 W HN 0.255 nan 8.180 nan 0.000 0.518 407 A N 0.084 123.169 122.820 0.441 0.000 2.131 407 A HA -0.166 4.141 4.320 -0.021 0.000 0.220 407 A C 1.585 179.251 177.584 0.137 0.000 1.158 407 A CA 2.063 54.346 52.037 0.410 0.000 0.665 407 A CB -0.584 18.720 19.000 0.507 0.000 0.795 407 A HN 0.478 nan 8.150 nan 0.000 0.460 408 E N -0.654 119.551 120.200 0.010 0.000 2.435 408 E HA 0.200 4.537 4.350 -0.021 0.000 0.195 408 E C 1.518 178.013 176.600 -0.175 0.000 1.029 408 E CA 0.595 56.961 56.400 -0.057 0.000 0.865 408 E CB -0.495 29.180 29.700 -0.043 0.000 0.833 408 E HN 0.644 nan 8.360 nan 0.000 0.510 409 G N 1.384 109.930 108.800 -0.423 0.000 2.582 409 G HA2 -0.356 3.591 3.960 -0.021 0.000 0.288 409 G HA3 -0.356 3.591 3.960 -0.021 0.000 0.288 409 G C 0.348 174.918 174.900 -0.548 0.000 1.247 409 G CA 0.478 45.251 45.100 -0.544 0.000 0.972 409 G HN 0.332 nan 8.290 nan 0.000 0.557 410 Y N 1.733 121.979 120.300 -0.091 0.000 2.471 410 Y HA 0.300 4.836 4.550 -0.022 0.000 0.286 410 Y C 2.841 178.724 175.900 -0.028 0.000 1.188 410 Y CA 1.126 59.155 58.100 -0.119 0.000 1.286 410 Y CB 0.187 38.443 38.460 -0.340 0.000 1.072 410 Y HN 0.591 nan 8.280 nan 0.000 0.517 411 S N -0.972 114.753 115.700 0.042 0.000 2.522 411 S HA 0.040 4.498 4.470 -0.021 0.000 0.227 411 S C 0.490 175.094 174.600 0.007 0.000 0.986 411 S CA 0.127 58.351 58.200 0.039 0.000 0.929 411 S CB 0.002 63.209 63.200 0.011 0.000 0.769 411 S HN -0.018 nan 8.310 nan 0.000 0.529 412 K N 1.902 122.300 120.400 -0.004 0.000 2.413 412 K HA 0.423 4.731 4.320 -0.021 0.000 0.257 412 K C -1.028 175.596 176.600 0.040 0.000 0.946 412 K CA -0.197 56.069 56.287 -0.036 0.000 0.823 412 K CB 1.826 34.308 32.500 -0.029 0.000 1.109 412 K HN 0.264 nan 8.250 nan 0.000 0.427 413 R N 2.570 123.035 120.500 -0.059 0.000 2.288 413 R HA 0.349 4.676 4.340 -0.021 0.000 0.326 413 R C 0.159 176.401 176.300 -0.096 0.000 0.959 413 R CA -0.294 55.804 56.100 -0.004 0.000 0.834 413 R CB 0.560 30.849 30.300 -0.018 0.000 1.157 413 R HN 0.498 nan 8.270 nan 0.000 0.470 414 F N 0.320 120.257 119.950 -0.022 0.000 2.720 414 F HA 0.226 4.740 4.527 -0.022 0.000 0.301 414 F C 1.706 177.485 175.800 -0.034 0.000 1.103 414 F CA -0.238 57.769 58.000 0.012 0.000 1.291 414 F CB 0.682 39.795 39.000 0.188 0.000 1.086 414 F HN 0.629 nan 8.300 nan 0.000 0.592 415 G N 1.040 109.885 108.800 0.076 0.000 2.614 415 G HA2 0.227 4.174 3.960 -0.021 0.000 0.239 415 G HA3 0.227 4.174 3.960 -0.021 0.000 0.239 415 G C 1.021 175.935 174.900 0.023 0.000 1.240 415 G CA -0.232 44.861 45.100 -0.011 0.000 0.842 415 G HN 0.422 nan 8.290 nan 0.000 0.584 416 I N -1.523 119.046 120.570 -0.001 0.000 3.783 416 I HA 0.273 4.431 4.170 -0.021 0.000 0.310 416 I C -0.158 175.948 176.117 -0.018 0.000 1.274 416 I CA -0.102 61.209 61.300 0.018 0.000 1.294 416 I CB 0.196 38.210 38.000 0.023 0.000 1.051 416 I HN 0.018 nan 8.210 nan 0.000 0.435 417 V N 1.732 121.627 119.914 -0.031 0.000 2.357 417 V HA 0.276 4.383 4.120 -0.021 0.000 0.284 417 V C -0.547 175.546 176.094 -0.002 0.000 1.018 417 V CA -0.698 61.583 62.300 -0.032 0.000 0.841 417 V CB 0.973 32.761 31.823 -0.057 0.000 0.991 417 V HN 0.200 nan 8.190 nan 0.000 0.437 418 Y N 4.880 125.120 120.300 -0.100 0.000 2.480 418 Y HA 0.433 4.970 4.550 -0.022 0.000 0.338 418 Y C -0.011 175.787 175.900 -0.169 0.000 1.220 418 Y CA 0.349 58.377 58.100 -0.119 0.000 1.430 418 Y CB 1.110 39.506 38.460 -0.107 0.000 1.311 418 Y HN 0.392 nan 8.280 nan 0.000 0.575 419 V N 6.103 125.658 119.914 -0.598 0.000 2.525 419 V HA 0.138 4.246 4.120 -0.021 0.000 0.299 419 V C -0.875 174.716 176.094 -0.837 0.000 1.034 419 V CA -1.128 60.828 62.300 -0.574 0.000 0.863 419 V CB 1.609 33.069 31.823 -0.605 0.000 0.999 419 V HN 0.732 nan 8.190 nan 0.000 0.423 420 D N 3.653 123.852 120.400 -0.335 0.000 2.380 420 D HA 0.179 4.806 4.640 -0.021 0.000 0.230 420 D C 0.309 176.473 176.300 -0.227 0.000 1.154 420 D CA -0.123 53.766 54.000 -0.184 0.000 0.859 420 D CB 1.038 41.862 40.800 0.041 0.000 1.045 420 D HN 0.503 nan 8.370 nan 0.000 0.495 421 Y N 1.588 121.836 120.300 -0.087 0.000 2.352 421 Y HA -0.188 4.349 4.550 -0.021 0.000 0.292 421 Y C 2.666 178.509 175.900 -0.096 0.000 1.136 421 Y CA 0.873 58.894 58.100 -0.132 0.000 1.227 421 Y CB -0.386 37.941 38.460 -0.222 0.000 0.991 421 Y HN 0.411 nan 8.280 nan 0.000 0.545 422 S N -1.336 114.407 115.700 0.071 0.000 2.402 422 S HA -0.161 4.296 4.470 -0.021 0.000 0.229 422 S C 1.837 176.446 174.600 0.015 0.000 1.021 422 S CA 1.575 59.796 58.200 0.034 0.000 0.974 422 S CB -0.923 62.295 63.200 0.031 0.000 0.800 422 S HN 0.587 nan 8.310 nan 0.000 0.484 423 T N -3.408 111.149 114.554 0.006 0.000 2.971 423 T HA 0.227 4.564 4.350 -0.021 0.000 0.252 423 T C 0.483 175.176 174.700 -0.012 0.000 1.022 423 T CA 0.097 62.194 62.100 -0.004 0.000 0.980 423 T CB -0.019 68.846 68.868 -0.006 0.000 1.044 423 T HN 0.114 nan 8.240 nan 0.000 0.501 424 Q N -0.096 119.692 119.800 -0.020 0.000 2.489 424 Q HA -0.135 4.192 4.340 -0.021 0.000 0.259 424 Q C 0.218 176.192 176.000 -0.043 0.000 0.934 424 Q CA 1.441 57.226 55.803 -0.030 0.000 1.131 424 Q CB -2.659 26.077 28.738 -0.004 0.000 1.472 424 Q HN 0.947 nan 8.270 nan 0.000 0.560 425 K N 1.053 121.428 120.400 -0.041 0.000 2.322 425 K HA 0.459 4.766 4.320 -0.021 0.000 0.283 425 K C 0.136 176.718 176.600 -0.029 0.000 1.042 425 K CA -0.106 56.164 56.287 -0.029 0.000 0.958 425 K CB 0.325 32.817 32.500 -0.013 0.000 0.984 425 K HN 0.107 nan 8.250 nan 0.000 0.473 426 R N 0.905 121.388 120.500 -0.028 0.000 2.308 426 R HA 0.539 4.866 4.340 -0.021 0.000 0.305 426 R C -0.448 175.853 176.300 0.001 0.000 1.053 426 R CA -0.650 55.438 56.100 -0.021 0.000 0.957 426 R CB 0.411 30.689 30.300 -0.036 0.000 1.022 426 R HN 0.704 nan 8.270 nan 0.000 0.461 427 I N 3.195 123.784 120.570 0.032 0.000 2.493 427 I HA 0.194 4.352 4.170 -0.021 0.000 0.279 427 I C -0.493 175.620 176.117 -0.007 0.000 1.045 427 I CA -1.021 60.286 61.300 0.012 0.000 1.106 427 I CB 1.769 39.757 38.000 -0.021 0.000 1.216 427 I HN 0.198 nan 8.210 nan 0.000 0.459 428 V N 6.356 126.234 119.914 -0.060 0.000 2.720 428 V HA -0.053 4.055 4.120 -0.021 0.000 0.307 428 V C 0.772 176.748 176.094 -0.198 0.000 1.071 428 V CA 0.207 62.391 62.300 -0.194 0.000 1.199 428 V CB -0.189 31.390 31.823 -0.406 0.000 0.900 428 V HN 0.654 nan 8.190 nan 0.000 0.494 429 K N 3.185 123.484 120.400 -0.169 0.000 2.098 429 K HA 0.265 4.572 4.320 -0.021 0.000 0.244 429 K C 0.566 177.129 176.600 -0.061 0.000 1.014 429 K CA -0.817 55.431 56.287 -0.066 0.000 0.917 429 K CB 0.575 33.085 32.500 0.017 0.000 1.072 429 K HN 0.513 nan 8.250 nan 0.000 0.477 430 D N 0.631 121.114 120.400 0.137 0.000 2.117 430 D HA -0.175 4.452 4.640 -0.021 0.000 0.197 430 D C 1.937 178.405 176.300 0.280 0.000 0.987 430 D CA 1.820 56.008 54.000 0.314 0.000 0.829 430 D CB -0.434 40.535 40.800 0.282 0.000 0.961 430 D HN 0.584 nan 8.370 nan 0.000 0.460 431 S N 0.194 116.016 115.700 0.204 0.000 2.380 431 S HA -0.196 4.261 4.470 -0.021 0.000 0.229 431 S C 2.296 177.093 174.600 0.329 0.000 1.043 431 S CA 1.640 60.016 58.200 0.293 0.000 1.038 431 S CB -1.242 62.086 63.200 0.213 0.000 0.872 431 S HN 0.302 nan 8.310 nan 0.000 0.456 432 G N 0.246 109.107 108.800 0.101 0.000 2.440 432 G HA2 -0.140 3.807 3.960 -0.021 0.000 0.218 432 G HA3 -0.140 3.807 3.960 -0.021 0.000 0.218 432 G C 1.183 176.083 174.900 0.000 0.000 1.154 432 G CA 1.025 46.112 45.100 -0.021 0.000 0.767 432 G HN 0.632 nan 8.290 nan 0.000 0.552 433 Y N -1.406 119.006 120.300 0.186 0.000 2.286 433 Y HA 0.080 4.616 4.550 -0.023 0.000 0.293 433 Y C 2.402 178.392 175.900 0.150 0.000 1.124 433 Y CA 0.239 58.419 58.100 0.133 0.000 1.178 433 Y CB -0.703 37.825 38.460 0.114 0.000 1.010 433 Y HN 0.384 nan 8.280 nan 0.000 0.536 434 W N -0.537 120.884 121.300 0.201 0.000 2.388 434 W HA -0.279 4.366 4.660 -0.025 0.000 0.294 434 W C 2.189 178.760 176.519 0.087 0.000 1.212 434 W CA 1.642 59.061 57.345 0.124 0.000 1.271 434 W CB -0.772 28.766 29.460 0.130 0.000 1.126 434 W HN 0.166 nan 8.180 nan 0.000 0.535 435 Y N 0.687 120.979 120.300 -0.013 0.000 2.263 435 Y HA -0.132 4.408 4.550 -0.017 0.000 0.292 435 Y C 2.803 178.503 175.900 -0.334 0.000 1.130 435 Y CA 2.055 59.978 58.100 -0.294 0.000 1.179 435 Y CB -1.039 37.446 38.460 0.042 0.000 0.998 435 Y HN -0.038 nan 8.280 nan 0.000 0.532 436 S N 0.106 115.723 115.700 -0.139 0.000 2.383 436 S HA -0.228 4.229 4.470 -0.021 0.000 0.229 436 S C 1.994 176.408 174.600 -0.311 0.000 1.030 436 S CA 1.694 59.783 58.200 -0.185 0.000 1.002 436 S CB -0.444 62.759 63.200 0.006 0.000 0.829 436 S HN 0.591 nan 8.310 nan 0.000 0.467 437 N N 0.877 119.383 118.700 -0.324 0.000 2.039 437 N HA -0.078 4.649 4.740 -0.021 0.000 0.193 437 N C 1.875 177.041 175.510 -0.574 0.000 1.044 437 N CA 1.656 54.480 53.050 -0.377 0.000 0.847 437 N CB -0.884 37.405 38.487 -0.329 0.000 1.030 437 N HN 0.274 nan 8.380 nan 0.000 0.422 438 V N 1.455 120.841 119.914 -0.880 0.000 2.278 438 V HA -0.244 3.863 4.120 -0.021 0.000 0.251 438 V C 2.550 177.918 176.094 -1.211 0.000 1.062 438 V CA 1.498 63.149 62.300 -1.082 0.000 1.038 438 V CB -0.724 30.258 31.823 -1.402 0.000 0.646 438 V HN 0.071 nan 8.190 nan 0.000 0.447 439 V N 0.174 119.312 119.914 -1.294 0.000 2.255 439 V HA -0.301 3.807 4.120 -0.021 0.000 0.247 439 V C 2.949 178.720 176.094 -0.538 0.000 1.051 439 V CA 2.900 64.542 62.300 -1.096 0.000 1.018 439 V CB -1.350 30.048 31.823 -0.707 0.000 0.641 439 V HN 0.672 nan 8.190 nan 0.000 0.445 440 K N 0.442 120.604 120.400 -0.397 0.000 2.113 440 K HA -0.248 4.059 4.320 -0.021 0.000 0.208 440 K C 1.672 178.165 176.600 -0.178 0.000 1.047 440 K CA 2.152 58.306 56.287 -0.222 0.000 0.928 440 K CB -0.945 31.443 32.500 -0.186 0.000 0.716 440 K HN 0.656 nan 8.250 nan 0.000 0.446 441 N N 0.372 118.927 118.700 -0.241 0.000 2.412 441 N HA -0.052 4.675 4.740 -0.021 0.000 0.184 441 N C 0.253 175.716 175.510 -0.078 0.000 1.101 441 N CA 0.487 53.444 53.050 -0.155 0.000 0.881 441 N CB 0.266 38.645 38.487 -0.181 0.000 0.969 441 N HN 0.535 nan 8.380 nan 0.000 0.459 442 N N 0.491 119.136 118.700 -0.092 0.000 2.721 442 N HA -0.169 4.558 4.740 -0.021 0.000 0.249 442 N C -0.033 175.663 175.510 0.310 0.000 1.072 442 N CA 1.214 54.392 53.050 0.212 0.000 0.710 442 N CB -1.159 37.499 38.487 0.285 0.000 0.993 442 N HN 0.531 nan 8.380 nan 0.000 0.547 443 G N -2.150 106.678 108.800 0.047 0.000 2.327 443 G HA2 0.365 4.312 3.960 -0.021 0.000 0.291 443 G HA3 0.365 4.312 3.960 -0.021 0.000 0.291 443 G C -1.325 173.525 174.900 -0.084 0.000 1.290 443 G CA -0.509 44.714 45.100 0.204 0.000 0.857 443 G HN 0.199 nan 8.290 nan 0.000 0.520 444 L N 0.000 121.203 121.223 -0.033 0.000 2.949 444 L HA 0.000 4.327 4.340 -0.021 0.000 0.249 444 L CA 0.000 54.799 54.840 -0.069 0.000 0.813 444 L CB 0.000 42.060 42.059 0.002 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502