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 1od0_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEX XXXXRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPXXXAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.863 176.094 -0.384 0.000 1.182 3 V CA 0.000 62.182 62.300 -0.196 0.000 1.235 3 V CB 0.000 31.755 31.823 -0.113 0.000 1.184 4 K N 3.136 123.247 120.400 -0.482 0.000 2.626 4 K HA 0.497 4.812 4.320 -0.009 0.000 0.223 4 K C -0.879 175.527 176.600 -0.323 0.000 0.992 4 K CA -0.637 55.064 56.287 -0.977 0.000 1.024 4 K CB 1.996 33.462 32.500 -1.723 0.000 1.225 4 K HN 0.674 nan 8.250 nan 0.000 0.498 5 K N 2.224 122.641 120.400 0.027 0.000 2.172 5 K HA 0.332 4.647 4.320 -0.009 0.000 0.276 5 K C -0.438 176.404 176.600 0.403 0.000 1.013 5 K CA -0.440 55.995 56.287 0.246 0.000 0.913 5 K CB 0.648 33.246 32.500 0.163 0.000 1.055 5 K HN 0.178 nan 8.250 nan 0.000 0.461 6 F N 2.754 122.809 119.950 0.175 0.000 2.368 6 F HA 0.310 4.831 4.527 -0.009 0.000 0.315 6 F C -1.540 174.267 175.800 0.011 0.000 1.145 6 F CA -2.164 55.836 58.000 0.001 0.000 1.095 6 F CB -0.051 38.730 39.000 -0.365 0.000 1.286 6 F HN 0.399 nan 8.300 nan 0.000 0.530 7 P HA 0.019 nan 4.420 nan 0.000 0.268 7 P C -1.003 176.409 177.300 0.187 0.000 1.208 7 P CA -0.280 62.883 63.100 0.106 0.000 0.777 7 P CB 0.337 32.089 31.700 0.087 0.000 0.875 8 E N 1.460 121.743 120.200 0.139 0.000 2.452 8 E HA 0.243 4.587 4.350 -0.009 0.000 0.261 8 E C 1.168 177.858 176.600 0.150 0.000 0.987 8 E CA 0.849 57.333 56.400 0.140 0.000 0.926 8 E CB -0.697 29.061 29.700 0.097 0.000 0.934 8 E HN 0.709 nan 8.360 nan 0.000 0.452 9 G N 3.530 112.423 108.800 0.156 0.000 2.189 9 G HA2 -0.353 3.602 3.960 -0.009 0.000 0.267 9 G HA3 -0.353 3.602 3.960 -0.009 0.000 0.267 9 G C 0.128 175.105 174.900 0.129 0.000 0.975 9 G CA 0.064 45.243 45.100 0.132 0.000 0.644 9 G HN 0.623 nan 8.290 nan 0.000 0.537 10 F N 0.914 120.861 119.950 -0.006 0.000 2.623 10 F HA 0.334 4.856 4.527 -0.009 0.000 0.386 10 F C 0.659 176.297 175.800 -0.269 0.000 1.068 10 F CA -0.458 57.452 58.000 -0.150 0.000 1.265 10 F CB 0.374 39.262 39.000 -0.186 0.000 1.026 10 F HN 0.020 nan 8.300 nan 0.000 0.568 11 L N 7.937 128.679 121.223 -0.802 0.000 2.295 11 L HA 0.128 4.463 4.340 -0.009 0.000 0.288 11 L C -1.152 175.207 176.870 -0.853 0.000 1.079 11 L CA -0.422 54.064 54.840 -0.589 0.000 0.830 11 L CB -0.357 41.482 42.059 -0.367 0.000 1.200 11 L HN 0.525 nan 8.230 nan 0.000 0.438 12 W N 4.104 125.216 121.300 -0.315 0.000 2.331 12 W HA 0.613 5.267 4.660 -0.011 0.000 0.306 12 W C 0.770 177.096 176.519 -0.322 0.000 1.162 12 W CA -0.373 56.831 57.345 -0.235 0.000 1.232 12 W CB 1.399 30.743 29.460 -0.194 0.000 1.235 12 W HN 0.657 nan 8.180 nan 0.000 0.479 13 G N 1.254 109.886 108.800 -0.279 0.000 2.630 13 G HA2 0.737 4.691 3.960 -0.009 0.000 0.296 13 G HA3 0.737 4.691 3.960 -0.009 0.000 0.296 13 G C -1.149 173.831 174.900 0.133 0.000 1.285 13 G CA -0.945 43.894 45.100 -0.434 0.000 0.958 13 G HN 0.585 nan 8.290 nan 0.000 0.479 14 V N -2.895 117.217 119.914 0.330 0.000 3.046 14 V HA 0.982 5.097 4.120 -0.009 0.000 0.316 14 V C -0.045 176.358 176.094 0.514 0.000 1.104 14 V CA -0.857 61.657 62.300 0.357 0.000 1.006 14 V CB 1.408 33.364 31.823 0.220 0.000 1.058 14 V HN 1.702 nan 8.190 nan 0.000 0.440 15 A N 1.826 124.827 122.820 0.302 0.000 2.414 15 A HA 1.006 5.320 4.320 -0.009 0.000 0.306 15 A C -0.120 177.414 177.584 -0.082 0.000 1.054 15 A CA 0.019 52.190 52.037 0.223 0.000 0.724 15 A CB 1.861 21.063 19.000 0.336 0.000 1.267 15 A HN 1.823 nan 8.150 nan 0.000 0.418 16 T N -1.681 112.862 114.554 -0.017 0.000 2.716 16 T HA 0.920 5.265 4.350 -0.009 0.000 0.286 16 T C -0.352 174.382 174.700 0.056 0.000 1.052 16 T CA -0.229 61.751 62.100 -0.200 0.000 1.024 16 T CB 1.580 70.385 68.868 -0.105 0.000 1.349 16 T HN 2.200 nan 8.240 nan 0.000 0.525 17 A N 0.358 123.165 122.820 -0.021 0.000 2.515 17 A HA 0.709 5.024 4.320 -0.009 0.000 0.298 17 A C 1.114 178.678 177.584 -0.033 0.000 1.059 17 A CA -0.132 51.793 52.037 -0.186 0.000 0.698 17 A CB 1.346 19.864 19.000 -0.803 0.000 1.289 17 A HN 1.390 nan 8.150 nan 0.000 0.404 18 S N 1.079 116.840 115.700 0.102 0.000 2.359 18 S HA -0.296 4.169 4.470 -0.009 0.000 0.223 18 S C 1.685 176.388 174.600 0.171 0.000 1.039 18 S CA 2.211 60.559 58.200 0.247 0.000 1.042 18 S CB -0.863 62.570 63.200 0.388 0.000 0.915 18 S HN 1.013 nan 8.310 nan 0.000 0.439 19 Y N 2.630 122.961 120.300 0.051 0.000 2.293 19 Y HA -0.002 4.534 4.550 -0.023 0.000 0.291 19 Y C 2.616 178.379 175.900 -0.229 0.000 1.137 19 Y CA 1.524 59.604 58.100 -0.034 0.000 1.202 19 Y CB -0.438 38.059 38.460 0.062 0.000 0.990 19 Y HN 0.369 nan 8.280 nan 0.000 0.537 20 Q N -0.393 119.237 119.800 -0.284 0.000 2.297 20 Q HA -0.052 4.282 4.340 -0.009 0.000 0.204 20 Q C 1.851 177.761 176.000 -0.150 0.000 0.962 20 Q CA 1.745 57.347 55.803 -0.335 0.000 0.879 20 Q CB 0.053 28.559 28.738 -0.387 0.000 0.947 20 Q HN 0.765 nan 8.270 nan 0.000 0.462 21 I N -4.435 116.076 120.570 -0.099 0.000 4.433 21 I HA 0.158 4.322 4.170 -0.009 0.000 0.322 21 I C 1.506 177.674 176.117 0.085 0.000 1.284 21 I CA -0.016 61.280 61.300 -0.007 0.000 1.269 21 I CB 0.218 38.170 38.000 -0.080 0.000 1.219 21 I HN -0.131 nan 8.210 nan 0.000 0.436 22 E N 2.502 122.753 120.200 0.085 0.000 2.047 22 E HA 0.140 4.485 4.350 -0.009 0.000 0.191 22 E C 1.428 178.085 176.600 0.096 0.000 0.987 22 E CA 0.980 57.501 56.400 0.202 0.000 0.799 22 E CB -0.270 29.557 29.700 0.211 0.000 0.752 22 E HN 0.644 nan 8.360 nan 0.000 0.449 23 G N 0.564 109.324 108.800 -0.067 0.000 2.749 23 G HA2 -0.346 3.608 3.960 -0.009 0.000 0.242 23 G HA3 -0.346 3.608 3.960 -0.009 0.000 0.242 23 G C 0.138 174.948 174.900 -0.151 0.000 1.364 23 G CA -0.092 44.944 45.100 -0.107 0.000 0.888 23 G HN 0.286 nan 8.290 nan 0.000 0.566 24 S N -0.395 115.214 115.700 -0.153 0.000 3.631 24 S HA -0.163 4.302 4.470 -0.009 0.000 0.366 24 S C -0.378 174.011 174.600 -0.352 0.000 0.993 24 S CA 1.374 59.410 58.200 -0.274 0.000 1.167 24 S CB -0.707 62.231 63.200 -0.437 0.000 0.909 24 S HN 0.997 nan 8.310 nan 0.000 0.478 25 P HA -0.025 nan 4.420 nan 0.000 0.222 25 P C 0.819 178.005 177.300 -0.190 0.000 1.147 25 P CA 0.923 63.956 63.100 -0.111 0.000 0.790 25 P CB 0.000 31.753 31.700 0.088 0.000 0.780 26 L N -1.742 119.346 121.223 -0.224 0.000 2.769 26 L HA 0.382 4.717 4.340 -0.009 0.000 0.240 26 L C 1.088 177.846 176.870 -0.186 0.000 1.163 26 L CA -0.649 54.064 54.840 -0.211 0.000 0.962 26 L CB -0.173 41.752 42.059 -0.223 0.000 1.258 26 L HN -0.186 nan 8.230 nan 0.000 0.513 27 A N -0.088 122.571 122.820 -0.268 0.000 2.445 27 A HA 0.186 4.501 4.320 -0.009 0.000 0.242 27 A C 0.513 178.010 177.584 -0.145 0.000 1.075 27 A CA -0.092 51.804 52.037 -0.234 0.000 0.777 27 A CB 0.027 18.788 19.000 -0.397 0.000 1.013 27 A HN 0.496 nan 8.150 nan 0.000 0.493 28 D N 0.331 120.708 120.400 -0.040 0.000 2.708 28 D HA -0.187 4.448 4.640 -0.009 0.000 0.236 28 D C 0.986 177.296 176.300 0.016 0.000 1.146 28 D CA 2.472 56.486 54.000 0.023 0.000 0.662 28 D CB -1.530 39.329 40.800 0.098 0.000 1.059 28 D HN 1.944 nan 8.370 nan 0.000 0.428 29 G N -1.541 107.252 108.800 -0.010 0.000 2.148 29 G HA2 -0.131 3.824 3.960 -0.009 0.000 0.254 29 G HA3 -0.131 3.824 3.960 -0.009 0.000 0.254 29 G C 0.543 175.442 174.900 -0.002 0.000 0.981 29 G CA 0.689 45.788 45.100 -0.002 0.000 0.670 29 G HN 1.262 nan 8.290 nan 0.000 0.528 30 A N 0.171 122.976 122.820 -0.025 0.000 2.498 30 A HA 0.641 4.956 4.320 -0.009 0.000 0.239 30 A C 1.272 178.835 177.584 -0.036 0.000 1.068 30 A CA 0.999 53.027 52.037 -0.014 0.000 0.766 30 A CB 0.364 19.335 19.000 -0.049 0.000 1.003 30 A HN 1.797 nan 8.150 nan 0.000 0.497 31 G N 1.045 109.838 108.800 -0.011 0.000 2.572 31 G HA2 0.470 4.425 3.960 -0.009 0.000 0.261 31 G HA3 0.470 4.425 3.960 -0.009 0.000 0.261 31 G C 0.246 175.116 174.900 -0.050 0.000 1.197 31 G CA -0.822 44.259 45.100 -0.032 0.000 0.870 31 G HN 0.761 nan 8.290 nan 0.000 0.548 32 M N 0.963 120.519 119.600 -0.072 0.000 2.248 32 M HA 0.182 4.657 4.480 -0.009 0.000 0.337 32 M C 0.985 177.321 176.300 0.061 0.000 1.121 32 M CA 0.057 55.301 55.300 -0.094 0.000 1.155 32 M CB 0.899 33.408 32.600 -0.152 0.000 1.514 32 M HN 0.632 nan 8.290 nan 0.000 0.452 33 S N 2.392 118.165 115.700 0.122 0.000 2.722 33 S HA 0.456 4.921 4.470 -0.009 0.000 0.292 33 S C 0.924 175.658 174.600 0.223 0.000 1.135 33 S CA -1.020 57.290 58.200 0.184 0.000 1.003 33 S CB 0.821 64.153 63.200 0.220 0.000 1.067 33 S HN 0.798 nan 8.310 nan 0.000 0.546 34 I N -2.709 117.994 120.570 0.222 0.000 2.567 34 I HA 0.053 4.217 4.170 -0.009 0.000 0.257 34 I C 1.563 177.686 176.117 0.011 0.000 1.184 34 I CA 0.867 62.268 61.300 0.168 0.000 1.451 34 I CB -0.344 37.699 38.000 0.071 0.000 1.089 34 I HN 0.638 nan 8.210 nan 0.000 0.441 35 W N 0.980 122.269 121.300 -0.019 0.000 2.476 35 W HA -0.040 4.592 4.660 -0.047 0.000 0.281 35 W C 2.674 179.115 176.519 -0.130 0.000 1.230 35 W CA 1.411 58.651 57.345 -0.174 0.000 1.287 35 W CB -0.288 28.799 29.460 -0.621 0.000 1.108 35 W HN 0.268 nan 8.180 nan 0.000 0.567 36 H N 0.001 119.113 119.070 0.069 0.000 2.290 36 H HA -0.213 4.341 4.556 -0.004 0.000 0.298 36 H C 2.404 177.856 175.328 0.208 0.000 1.087 36 H CA 3.226 59.427 56.048 0.255 0.000 1.291 36 H CB -0.411 29.446 29.762 0.158 0.000 1.369 36 H HN -0.001 nan 8.280 nan 0.000 0.492 37 T N -2.188 112.408 114.554 0.070 0.000 2.821 37 T HA -0.175 4.170 4.350 -0.009 0.000 0.267 37 T C 2.010 176.721 174.700 0.018 0.000 1.046 37 T CA 1.114 63.168 62.100 -0.077 0.000 1.139 37 T CB -0.821 67.869 68.868 -0.296 0.000 0.871 37 T HN 0.305 nan 8.240 nan 0.000 0.454 38 F N 3.307 123.188 119.950 -0.114 0.000 2.075 38 F HA -0.078 4.435 4.527 -0.023 0.000 0.297 38 F C 2.749 178.513 175.800 -0.060 0.000 1.113 38 F CA 1.772 59.667 58.000 -0.175 0.000 1.218 38 F CB -0.555 38.153 39.000 -0.488 0.000 0.984 38 F HN 0.328 nan 8.300 nan 0.000 0.472 39 S N -1.534 114.256 115.700 0.149 0.000 2.453 39 S HA -0.180 4.285 4.470 -0.009 0.000 0.231 39 S C 1.781 176.315 174.600 -0.111 0.000 1.005 39 S CA 1.053 59.331 58.200 0.130 0.000 0.949 39 S CB -0.975 62.473 63.200 0.413 0.000 0.774 39 S HN 0.550 nan 8.310 nan 0.000 0.510 40 H N 1.165 120.161 119.070 -0.122 0.000 2.547 40 H HA 0.205 4.764 4.556 0.005 0.000 0.266 40 H C -0.177 175.065 175.328 -0.145 0.000 0.988 40 H CA 0.598 56.547 56.048 -0.165 0.000 1.147 40 H CB 0.051 29.638 29.762 -0.292 0.000 1.365 40 H HN 0.382 nan 8.280 nan 0.000 0.589 41 T N 3.820 118.308 114.554 -0.109 0.000 2.733 41 T HA 0.194 4.539 4.350 -0.009 0.000 0.294 41 T C -2.362 172.239 174.700 -0.165 0.000 0.956 41 T CA -1.455 60.560 62.100 -0.141 0.000 0.987 41 T CB 1.669 70.415 68.868 -0.203 0.000 0.920 41 T HN 0.069 nan 8.240 nan 0.000 0.470 42 P HA 0.196 nan 4.420 nan 0.000 0.262 42 P C 1.100 178.338 177.300 -0.103 0.000 1.182 42 P CA 0.861 63.910 63.100 -0.085 0.000 0.761 42 P CB 0.280 31.949 31.700 -0.052 0.000 0.795 43 G N 3.064 111.811 108.800 -0.089 0.000 2.195 43 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.246 43 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.246 43 G C 1.171 176.005 174.900 -0.109 0.000 0.984 43 G CA 0.073 45.126 45.100 -0.078 0.000 0.633 43 G HN 0.470 nan 8.290 nan 0.000 0.525 44 N N -0.303 118.267 118.700 -0.217 0.000 2.368 44 N HA 0.220 4.955 4.740 -0.009 0.000 0.176 44 N C 0.661 176.123 175.510 -0.080 0.000 1.021 44 N CA 1.367 54.206 53.050 -0.351 0.000 0.888 44 N CB 0.372 38.187 38.487 -1.119 0.000 0.995 44 N HN 0.430 nan 8.380 nan 0.000 0.437 45 V N 0.978 120.886 119.914 -0.008 0.000 2.656 45 V HA 0.221 4.336 4.120 -0.009 0.000 0.307 45 V C 0.155 176.289 176.094 0.067 0.000 1.051 45 V CA -1.309 61.069 62.300 0.130 0.000 0.893 45 V CB 2.425 34.405 31.823 0.261 0.000 0.999 45 V HN -0.033 nan 8.190 nan 0.000 0.426 46 K N 3.830 124.262 120.400 0.053 0.000 2.511 46 K HA -0.023 4.292 4.320 -0.009 0.000 0.280 46 K C 0.855 177.470 176.600 0.024 0.000 1.008 46 K CA 0.738 57.039 56.287 0.023 0.000 1.050 46 K CB -0.038 32.463 32.500 0.001 0.000 0.889 46 K HN 0.777 nan 8.250 nan 0.000 0.484 47 N N 2.592 121.305 118.700 0.021 0.000 2.753 47 N HA -0.208 4.526 4.740 -0.009 0.000 0.251 47 N C 0.455 175.983 175.510 0.030 0.000 1.097 47 N CA 1.320 54.385 53.050 0.025 0.000 0.786 47 N CB -1.666 36.840 38.487 0.032 0.000 1.137 47 N HN 1.003 nan 8.380 nan 0.000 0.566 48 G N -0.304 108.511 108.800 0.024 0.000 2.203 48 G HA2 -0.321 3.634 3.960 -0.009 0.000 0.263 48 G HA3 -0.321 3.634 3.960 -0.009 0.000 0.263 48 G C -0.238 174.688 174.900 0.043 0.000 1.012 48 G CA 0.584 45.691 45.100 0.012 0.000 0.749 48 G HN 0.527 nan 8.290 nan 0.000 0.512 49 D N 0.583 121.053 120.400 0.116 0.000 2.399 49 D HA 0.509 5.144 4.640 -0.009 0.000 0.241 49 D C 1.178 177.660 176.300 0.304 0.000 1.133 49 D CA 1.290 55.429 54.000 0.232 0.000 0.890 49 D CB 1.182 42.130 40.800 0.246 0.000 1.201 49 D HN 0.579 nan 8.370 nan 0.000 0.432 50 T N -2.716 111.956 114.554 0.197 0.000 2.831 50 T HA 0.593 4.937 4.350 -0.009 0.000 0.287 50 T C 0.875 175.350 174.700 -0.375 0.000 1.070 50 T CA -0.865 61.201 62.100 -0.058 0.000 1.010 50 T CB 1.494 70.211 68.868 -0.251 0.000 1.264 50 T HN 0.172 nan 8.240 nan 0.000 0.532 51 G N -0.163 108.217 108.800 -0.700 0.000 3.327 51 G HA2 0.175 4.129 3.960 -0.009 0.000 0.240 51 G HA3 0.175 4.129 3.960 -0.009 0.000 0.240 51 G C 0.498 175.161 174.900 -0.396 0.000 1.222 51 G CA -0.194 44.331 45.100 -0.959 0.000 0.871 51 G HN 0.727 nan 8.290 nan 0.000 0.525 52 D N 0.238 120.579 120.400 -0.098 0.000 2.123 52 D HA -0.114 4.521 4.640 -0.009 0.000 0.196 52 D C 2.416 178.689 176.300 -0.045 0.000 0.992 52 D CA 1.081 55.093 54.000 0.020 0.000 0.833 52 D CB 0.290 41.151 40.800 0.102 0.000 0.954 52 D HN 0.290 nan 8.370 nan 0.000 0.455 53 V N -0.652 119.224 119.914 -0.063 0.000 2.911 53 V HA 0.379 4.494 4.120 -0.009 0.000 0.237 53 V C 1.319 177.385 176.094 -0.047 0.000 1.156 53 V CA 0.612 62.879 62.300 -0.055 0.000 1.180 53 V CB -0.203 31.583 31.823 -0.063 0.000 0.932 53 V HN 0.326 nan 8.190 nan 0.000 0.483 54 A N 0.223 123.011 122.820 -0.054 0.000 5.382 54 A HA -0.371 3.944 4.320 -0.009 0.000 0.307 54 A C 1.383 179.034 177.584 0.111 0.000 1.937 54 A CA 1.777 53.859 52.037 0.075 0.000 0.715 54 A CB -2.050 16.955 19.000 0.008 0.000 1.293 54 A HN 0.683 nan 8.150 nan 0.000 0.374 55 C N 0.036 119.438 119.300 0.171 0.000 2.673 55 C HA 0.467 4.922 4.460 -0.009 0.000 0.274 55 C C 1.003 176.073 174.990 0.133 0.000 1.276 55 C CA 1.004 60.123 59.018 0.169 0.000 1.701 55 C CB -1.129 26.697 27.740 0.143 0.000 1.836 55 C HN 1.124 nan 8.230 nan 0.000 0.596 56 D N 0.314 120.787 120.400 0.122 0.000 2.751 56 D HA -0.272 4.363 4.640 -0.009 0.000 0.233 56 D C 0.636 177.049 176.300 0.189 0.000 1.149 56 D CA 1.015 55.091 54.000 0.126 0.000 0.682 56 D CB -1.540 39.304 40.800 0.075 0.000 1.068 56 D HN 0.750 nan 8.370 nan 0.000 0.429 57 H N -1.460 117.704 119.070 0.156 0.000 2.491 57 H HA -0.080 4.471 4.556 -0.008 0.000 0.290 57 H C 1.666 177.222 175.328 0.380 0.000 1.050 57 H CA 1.813 57.995 56.048 0.224 0.000 1.309 57 H CB -0.151 29.742 29.762 0.218 0.000 1.392 57 H HN 0.467 nan 8.280 nan 0.000 0.554 58 Y N 0.499 120.939 120.300 0.233 0.000 2.256 58 Y HA -0.203 4.341 4.550 -0.009 0.000 0.288 58 Y C 1.620 177.674 175.900 0.256 0.000 1.155 58 Y CA 1.827 59.986 58.100 0.098 0.000 1.203 58 Y CB -0.006 38.340 38.460 -0.190 0.000 0.980 58 Y HN 0.354 nan 8.280 nan 0.000 0.530 59 N N -0.610 118.214 118.700 0.208 0.000 2.454 59 N HA 0.049 4.784 4.740 -0.009 0.000 0.177 59 N C 0.922 176.412 175.510 -0.035 0.000 1.049 59 N CA 0.553 53.669 53.050 0.110 0.000 0.887 59 N CB 0.057 38.593 38.487 0.081 0.000 1.095 59 N HN 0.373 nan 8.380 nan 0.000 0.446 60 R N 1.063 121.523 120.500 -0.066 0.000 2.466 60 R HA 0.129 4.464 4.340 -0.009 0.000 0.279 60 R C 1.603 177.690 176.300 -0.355 0.000 0.976 60 R CA -0.302 55.673 56.100 -0.208 0.000 1.081 60 R CB -0.127 30.118 30.300 -0.091 0.000 1.215 60 R HN 0.370 nan 8.270 nan 0.000 0.546 61 W N 1.651 122.677 121.300 -0.455 0.000 2.321 61 W HA -0.209 4.444 4.660 -0.011 0.000 0.306 61 W C 1.136 177.438 176.519 -0.363 0.000 1.217 61 W CA 0.866 57.769 57.345 -0.736 0.000 1.257 61 W CB -0.655 28.358 29.460 -0.747 0.000 1.145 61 W HN 0.022 nan 8.180 nan 0.000 0.509 62 K N 1.340 121.020 120.400 -1.200 0.000 2.057 62 K HA -0.254 4.061 4.320 -0.009 0.000 0.206 62 K C 2.342 178.675 176.600 -0.446 0.000 1.050 62 K CA 2.051 57.762 56.287 -0.959 0.000 0.935 62 K CB -0.435 31.275 32.500 -1.316 0.000 0.715 62 K HN 0.248 nan 8.250 nan 0.000 0.439 63 E N 0.605 120.564 120.200 -0.402 0.000 2.058 63 E HA -0.247 4.098 4.350 -0.009 0.000 0.194 63 E C 1.251 177.755 176.600 -0.160 0.000 0.997 63 E CA 1.833 58.092 56.400 -0.235 0.000 0.801 63 E CB -0.053 29.530 29.700 -0.196 0.000 0.746 63 E HN 0.272 nan 8.360 nan 0.000 0.450 64 D N 0.660 120.981 120.400 -0.132 0.000 2.117 64 D HA -0.146 4.488 4.640 -0.009 0.000 0.197 64 D C 2.140 178.374 176.300 -0.110 0.000 0.987 64 D CA 1.143 55.107 54.000 -0.060 0.000 0.829 64 D CB -0.211 40.653 40.800 0.106 0.000 0.961 64 D HN 0.360 nan 8.370 nan 0.000 0.460 65 I N 1.035 121.538 120.570 -0.112 0.000 2.252 65 I HA -0.221 3.944 4.170 -0.009 0.000 0.245 65 I C 2.205 178.258 176.117 -0.106 0.000 1.102 65 I CA 1.033 62.254 61.300 -0.131 0.000 1.385 65 I CB -0.258 37.716 38.000 -0.044 0.000 1.064 65 I HN -0.030 nan 8.210 nan 0.000 0.414 66 E N 0.945 121.081 120.200 -0.106 0.000 2.171 66 E HA -0.228 4.117 4.350 -0.009 0.000 0.197 66 E C 2.247 178.804 176.600 -0.071 0.000 0.997 66 E CA 1.255 57.602 56.400 -0.087 0.000 0.810 66 E CB -0.093 29.544 29.700 -0.104 0.000 0.738 66 E HN 0.521 nan 8.360 nan 0.000 0.467 67 I N 0.774 121.295 120.570 -0.081 0.000 2.179 67 I HA -0.280 3.884 4.170 -0.009 0.000 0.242 67 I C 2.334 178.416 176.117 -0.058 0.000 1.088 67 I CA 1.078 62.338 61.300 -0.066 0.000 1.357 67 I CB -0.294 37.660 38.000 -0.075 0.000 1.051 67 I HN 0.125 nan 8.210 nan 0.000 0.409 68 I N 0.679 121.198 120.570 -0.084 0.000 2.163 68 I HA -0.328 3.836 4.170 -0.009 0.000 0.243 68 I C 2.647 178.746 176.117 -0.030 0.000 1.085 68 I CA 1.608 62.869 61.300 -0.066 0.000 1.347 68 I CB -0.461 37.459 38.000 -0.132 0.000 1.044 68 I HN 0.315 nan 8.210 nan 0.000 0.408 69 E N 1.637 121.816 120.200 -0.035 0.000 2.023 69 E HA -0.330 4.014 4.350 -0.009 0.000 0.196 69 E C 2.212 178.804 176.600 -0.014 0.000 1.003 69 E CA 1.809 58.199 56.400 -0.017 0.000 0.809 69 E CB -0.051 29.637 29.700 -0.020 0.000 0.755 69 E HN 0.276 nan 8.360 nan 0.000 0.449 70 K N 0.377 120.767 120.400 -0.017 0.000 2.089 70 K HA -0.161 4.154 4.320 -0.009 0.000 0.210 70 K C 2.058 178.662 176.600 0.006 0.000 1.048 70 K CA 1.645 57.930 56.287 -0.004 0.000 0.926 70 K CB -0.213 32.286 32.500 -0.002 0.000 0.714 70 K HN 0.225 nan 8.250 nan 0.000 0.448 71 L N -0.478 120.747 121.223 0.003 0.000 2.552 71 L HA 0.081 4.416 4.340 -0.009 0.000 0.227 71 L C 1.227 178.080 176.870 -0.028 0.000 1.146 71 L CA 0.547 55.391 54.840 0.006 0.000 0.858 71 L CB -0.314 41.756 42.059 0.018 0.000 0.969 71 L HN 0.682 nan 8.230 nan 0.000 0.451 72 G N 0.307 109.092 108.800 -0.025 0.000 2.153 72 G HA2 -0.267 3.688 3.960 -0.009 0.000 0.252 72 G HA3 -0.267 3.688 3.960 -0.009 0.000 0.252 72 G C 0.329 175.206 174.900 -0.038 0.000 0.994 72 G CA 0.217 45.296 45.100 -0.036 0.000 0.698 72 G HN 0.142 nan 8.290 nan 0.000 0.521 73 V N 0.478 120.384 119.914 -0.014 0.000 2.655 73 V HA 0.139 4.254 4.120 -0.009 0.000 0.300 73 V C 1.623 177.749 176.094 0.053 0.000 1.044 73 V CA 1.044 63.358 62.300 0.023 0.000 1.095 73 V CB 1.338 33.223 31.823 0.103 0.000 0.952 73 V HN 0.423 nan 8.190 nan 0.000 0.485 74 K N 2.977 123.416 120.400 0.066 0.000 2.356 74 K HA 0.411 4.726 4.320 -0.009 0.000 0.195 74 K C 0.396 177.049 176.600 0.088 0.000 1.037 74 K CA 0.663 56.993 56.287 0.073 0.000 1.014 74 K CB 0.678 33.227 32.500 0.082 0.000 0.815 74 K HN 0.729 nan 8.250 nan 0.000 0.507 75 A N 0.969 123.834 122.820 0.075 0.000 2.486 75 A HA 0.472 4.787 4.320 -0.009 0.000 0.300 75 A C -2.073 175.731 177.584 0.367 0.000 1.048 75 A CA -0.615 51.521 52.037 0.165 0.000 0.696 75 A CB 1.159 20.120 19.000 -0.064 0.000 1.278 75 A HN 0.164 nan 8.150 nan 0.000 0.405 76 Y N 2.004 122.518 120.300 0.355 0.000 2.326 76 Y HA 0.570 5.114 4.550 -0.011 0.000 0.331 76 Y C 0.023 176.201 175.900 0.463 0.000 0.962 76 Y CA -1.077 57.256 58.100 0.388 0.000 1.167 76 Y CB 1.180 39.811 38.460 0.285 0.000 1.148 76 Y HN 0.759 nan 8.280 nan 0.000 0.463 77 R N 7.350 127.972 120.500 0.204 0.000 2.202 77 R HA 0.503 4.837 4.340 -0.009 0.000 0.334 77 R C -1.623 174.438 176.300 -0.399 0.000 1.036 77 R CA -0.227 55.724 56.100 -0.248 0.000 0.878 77 R CB 0.170 30.128 30.300 -0.571 0.000 1.067 77 R HN 0.585 nan 8.270 nan 0.000 0.457 78 F N 0.799 120.395 119.950 -0.590 0.000 2.643 78 F HA 0.614 5.134 4.527 -0.011 0.000 0.314 78 F C -1.020 174.642 175.800 -0.230 0.000 1.096 78 F CA -1.123 56.583 58.000 -0.489 0.000 0.953 78 F CB 1.323 39.895 39.000 -0.714 0.000 1.345 78 F HN 0.394 nan 8.300 nan 0.000 0.468 79 S N 1.332 117.036 115.700 0.007 0.000 2.664 79 S HA 0.807 5.271 4.470 -0.009 0.000 0.304 79 S C -0.951 173.693 174.600 0.073 0.000 1.099 79 S CA -0.753 57.432 58.200 -0.025 0.000 1.003 79 S CB 1.589 64.846 63.200 0.094 0.000 1.092 79 S HN 0.735 nan 8.310 nan 0.000 0.525 80 I N 1.940 122.482 120.570 -0.047 0.000 2.377 80 I HA 0.309 4.473 4.170 -0.009 0.000 0.293 80 I C 0.296 176.555 176.117 0.236 0.000 0.987 80 I CA -0.545 60.625 61.300 -0.217 0.000 1.185 80 I CB 2.010 39.792 38.000 -0.363 0.000 1.341 80 I HN 0.773 nan 8.210 nan 0.000 0.455 81 S N 6.533 122.467 115.700 0.390 0.000 2.414 81 S HA -0.005 4.459 4.470 -0.009 0.000 0.290 81 S C 0.917 175.801 174.600 0.473 0.000 1.160 81 S CA -0.386 58.095 58.200 0.469 0.000 1.069 81 S CB 0.102 63.589 63.200 0.478 0.000 1.012 81 S HN 0.696 nan 8.310 nan 0.000 0.510 82 W N 7.428 128.835 121.300 0.178 0.000 2.290 82 W HA -0.100 4.553 4.660 -0.010 0.000 0.323 82 W C -1.372 175.101 176.519 -0.078 0.000 1.260 82 W CA 1.688 58.887 57.345 -0.243 0.000 1.266 82 W CB -1.866 27.328 29.460 -0.444 0.000 1.149 82 W HN 0.620 nan 8.180 nan 0.000 0.482 83 P HA -0.158 nan 4.420 nan 0.000 0.222 83 P C 1.490 178.893 177.300 0.171 0.000 1.147 83 P CA 1.804 64.978 63.100 0.122 0.000 0.790 83 P CB -0.350 31.396 31.700 0.076 0.000 0.780 84 R N -0.869 119.787 120.500 0.260 0.000 2.148 84 R HA -0.008 4.326 4.340 -0.009 0.000 0.227 84 R C 2.014 178.495 176.300 0.302 0.000 1.103 84 R CA 0.902 57.165 56.100 0.272 0.000 0.983 84 R CB -0.311 30.226 30.300 0.396 0.000 0.874 84 R HN 0.227 nan 8.270 nan 0.000 0.451 85 I N -0.001 120.780 120.570 0.351 0.000 2.556 85 I HA 0.011 4.175 4.170 -0.009 0.000 0.251 85 I C 0.592 176.863 176.117 0.256 0.000 1.105 85 I CA 0.793 62.299 61.300 0.345 0.000 1.436 85 I CB -0.298 37.972 38.000 0.450 0.000 1.139 85 I HN -0.017 nan 8.210 nan 0.000 0.438 86 L N 1.647 123.030 121.223 0.266 0.000 2.384 86 L HA 0.329 4.663 4.340 -0.009 0.000 0.261 86 L C -1.764 175.163 176.870 0.094 0.000 1.024 86 L CA -1.083 53.870 54.840 0.188 0.000 0.899 86 L CB 1.390 43.602 42.059 0.255 0.000 1.243 86 L HN -0.144 nan 8.230 nan 0.000 0.449 87 P HA -0.174 nan 4.420 nan 0.000 0.216 87 P C 0.628 177.896 177.300 -0.054 0.000 1.150 87 P CA 1.257 64.362 63.100 0.008 0.000 0.843 87 P CB 0.306 32.013 31.700 0.013 0.000 0.787 88 E N -1.878 118.278 120.200 -0.074 0.000 2.444 88 E HA 0.196 4.541 4.350 -0.009 0.000 0.191 88 E C 1.612 178.064 176.600 -0.247 0.000 1.041 88 E CA 0.638 56.950 56.400 -0.145 0.000 0.883 88 E CB -0.312 29.314 29.700 -0.124 0.000 1.024 88 E HN 0.225 nan 8.360 nan 0.000 0.470 89 G N 1.663 110.323 108.800 -0.233 0.000 2.640 89 G HA2 -0.329 3.626 3.960 -0.009 0.000 0.226 89 G HA3 -0.329 3.626 3.960 -0.009 0.000 0.226 89 G C 0.774 175.680 174.900 0.010 0.000 1.222 89 G CA 0.740 45.634 45.100 -0.344 0.000 0.729 89 G HN 0.514 nan 8.290 nan 0.000 0.516 90 T N -2.767 111.730 114.554 -0.094 0.000 2.888 90 T HA 0.829 5.173 4.350 -0.009 0.000 0.288 90 T C 1.455 176.156 174.700 0.003 0.000 1.063 90 T CA 0.877 62.986 62.100 0.016 0.000 1.010 90 T CB 1.804 70.648 68.868 -0.039 0.000 1.214 90 T HN 2.329 nan 8.240 nan 0.000 0.533 91 G N 1.533 110.352 108.800 0.032 0.000 2.652 91 G HA2 -0.277 3.677 3.960 -0.009 0.000 0.278 91 G HA3 -0.277 3.677 3.960 -0.009 0.000 0.278 91 G C 0.060 174.980 174.900 0.033 0.000 1.263 91 G CA 0.190 45.303 45.100 0.021 0.000 0.966 91 G HN 1.038 nan 8.290 nan 0.000 0.544 92 R N 0.488 121.002 120.500 0.024 0.000 2.522 92 R HA 0.420 4.754 4.340 -0.009 0.000 0.284 92 R C -0.073 176.261 176.300 0.055 0.000 1.032 92 R CA -0.005 56.114 56.100 0.032 0.000 1.049 92 R CB 0.303 30.615 30.300 0.021 0.000 0.956 92 R HN 0.431 nan 8.270 nan 0.000 0.422 93 V N 4.774 124.723 119.914 0.058 0.000 2.439 93 V HA 0.103 4.218 4.120 -0.009 0.000 0.282 93 V C -0.001 176.143 176.094 0.083 0.000 1.039 93 V CA -0.737 61.611 62.300 0.080 0.000 0.913 93 V CB 1.400 33.261 31.823 0.064 0.000 0.983 93 V HN 0.767 nan 8.190 nan 0.000 0.460 94 N N 3.471 122.239 118.700 0.113 0.000 2.500 94 N HA 0.138 4.872 4.740 -0.009 0.000 0.236 94 N C 0.776 176.365 175.510 0.132 0.000 1.022 94 N CA -0.241 52.876 53.050 0.112 0.000 0.935 94 N CB 1.459 40.018 38.487 0.121 0.000 1.147 94 N HN 0.627 nan 8.380 nan 0.000 0.512 95 Q N 3.656 123.518 119.800 0.103 0.000 2.135 95 Q HA -0.115 4.219 4.340 -0.009 0.000 0.204 95 Q C 0.930 177.011 176.000 0.135 0.000 0.981 95 Q CA 1.854 57.720 55.803 0.106 0.000 0.856 95 Q CB 0.115 28.898 28.738 0.076 0.000 0.902 95 Q HN 0.625 nan 8.270 nan 0.000 0.425 96 K N -1.206 119.272 120.400 0.130 0.000 2.148 96 K HA -0.051 4.264 4.320 -0.009 0.000 0.204 96 K C 1.954 178.678 176.600 0.206 0.000 1.050 96 K CA 0.952 57.326 56.287 0.145 0.000 0.942 96 K CB -0.357 32.216 32.500 0.122 0.000 0.724 96 K HN 0.392 nan 8.250 nan 0.000 0.446 97 G N 1.728 110.670 108.800 0.238 0.000 2.421 97 G HA2 -0.233 3.722 3.960 -0.009 0.000 0.216 97 G HA3 -0.233 3.722 3.960 -0.009 0.000 0.216 97 G C 1.499 176.679 174.900 0.467 0.000 1.171 97 G CA 0.557 45.867 45.100 0.349 0.000 0.775 97 G HN 0.092 nan 8.290 nan 0.000 0.543 98 L N 0.500 121.966 121.223 0.404 0.000 2.042 98 L HA -0.100 4.235 4.340 -0.009 0.000 0.210 98 L C 2.574 179.688 176.870 0.408 0.000 1.076 98 L CA 1.283 56.411 54.840 0.480 0.000 0.749 98 L CB -0.462 41.743 42.059 0.244 0.000 0.893 98 L HN 0.108 nan 8.230 nan 0.000 0.432 99 D N -0.180 120.365 120.400 0.242 0.000 2.104 99 D HA -0.231 4.404 4.640 -0.009 0.000 0.194 99 D C 1.894 178.210 176.300 0.025 0.000 0.994 99 D CA 1.231 55.311 54.000 0.133 0.000 0.830 99 D CB -0.295 40.564 40.800 0.098 0.000 0.959 99 D HN 0.199 nan 8.370 nan 0.000 0.452 100 F N 0.768 120.625 119.950 -0.155 0.000 2.065 100 F HA -0.297 4.224 4.527 -0.009 0.000 0.298 100 F C 2.061 177.512 175.800 -0.581 0.000 1.112 100 F CA 1.521 59.236 58.000 -0.474 0.000 1.212 100 F CB -0.618 38.077 39.000 -0.509 0.000 0.975 100 F HN -0.033 nan 8.300 nan 0.000 0.476 101 Y N 0.101 120.285 120.300 -0.194 0.000 2.314 101 Y HA -0.124 4.419 4.550 -0.011 0.000 0.293 101 Y C 2.464 178.115 175.900 -0.414 0.000 1.129 101 Y CA 1.194 59.050 58.100 -0.407 0.000 1.201 101 Y CB -1.182 37.126 38.460 -0.254 0.000 0.999 101 Y HN 0.080 nan 8.280 nan 0.000 0.541 102 N N 0.472 119.181 118.700 0.014 0.000 2.069 102 N HA -0.170 4.565 4.740 -0.009 0.000 0.191 102 N C 1.885 177.316 175.510 -0.133 0.000 1.031 102 N CA 1.347 54.445 53.050 0.080 0.000 0.852 102 N CB -0.307 38.318 38.487 0.229 0.000 1.018 102 N HN 0.347 nan 8.380 nan 0.000 0.423 103 R N 0.384 120.696 120.500 -0.313 0.000 2.091 103 R HA -0.026 4.309 4.340 -0.009 0.000 0.238 103 R C 2.347 178.283 176.300 -0.606 0.000 1.136 103 R CA 0.975 56.795 56.100 -0.467 0.000 0.959 103 R CB -0.390 29.486 30.300 -0.707 0.000 0.856 103 R HN 0.262 nan 8.270 nan 0.000 0.437 104 I N 0.547 120.609 120.570 -0.846 0.000 2.226 104 I HA -0.300 3.865 4.170 -0.009 0.000 0.245 104 I C 2.242 178.193 176.117 -0.277 0.000 1.100 104 I CA 1.384 62.311 61.300 -0.621 0.000 1.374 104 I CB -0.184 37.338 38.000 -0.796 0.000 1.057 104 I HN 0.133 nan 8.210 nan 0.000 0.413 105 I N 0.454 120.893 120.570 -0.218 0.000 2.142 105 I HA -0.307 3.858 4.170 -0.009 0.000 0.240 105 I C 2.071 178.186 176.117 -0.004 0.000 1.078 105 I CA 1.425 62.692 61.300 -0.055 0.000 1.343 105 I CB -0.491 37.483 38.000 -0.043 0.000 1.046 105 I HN 0.214 nan 8.210 nan 0.000 0.405 106 D N 0.348 120.740 120.400 -0.013 0.000 2.149 106 D HA -0.149 4.486 4.640 -0.009 0.000 0.198 106 D C 2.218 178.542 176.300 0.040 0.000 0.990 106 D CA 1.561 55.576 54.000 0.026 0.000 0.839 106 D CB -0.393 40.422 40.800 0.026 0.000 0.948 106 D HN 0.293 nan 8.370 nan 0.000 0.460 107 T N 0.965 115.544 114.554 0.042 0.000 2.777 107 T HA -0.037 4.308 4.350 -0.009 0.000 0.266 107 T C 2.253 176.995 174.700 0.070 0.000 1.040 107 T CA 0.456 62.610 62.100 0.090 0.000 1.141 107 T CB -0.204 68.790 68.868 0.210 0.000 0.868 107 T HN 0.102 nan 8.240 nan 0.000 0.444 108 L N 0.403 121.665 121.223 0.065 0.000 1.994 108 L HA -0.096 4.238 4.340 -0.009 0.000 0.208 108 L C 2.420 179.339 176.870 0.082 0.000 1.071 108 L CA 0.858 55.750 54.840 0.087 0.000 0.745 108 L CB -0.621 41.521 42.059 0.138 0.000 0.892 108 L HN 0.197 nan 8.230 nan 0.000 0.431 109 L N -0.177 121.092 121.223 0.076 0.000 2.042 109 L HA -0.225 4.110 4.340 -0.009 0.000 0.210 109 L C 2.522 179.426 176.870 0.058 0.000 1.076 109 L CA 1.596 56.478 54.840 0.069 0.000 0.749 109 L CB -1.127 40.971 42.059 0.066 0.000 0.893 109 L HN 0.317 nan 8.230 nan 0.000 0.432 110 E N -0.129 120.103 120.200 0.053 0.000 2.070 110 E HA -0.253 4.092 4.350 -0.009 0.000 0.197 110 E C 1.441 178.064 176.600 0.039 0.000 1.004 110 E CA 1.484 57.910 56.400 0.044 0.000 0.805 110 E CB 0.059 29.785 29.700 0.044 0.000 0.744 110 E HN 0.448 nan 8.360 nan 0.000 0.451 111 K N -0.948 119.477 120.400 0.042 0.000 2.437 111 K HA 0.137 4.452 4.320 -0.009 0.000 0.198 111 K C 0.645 177.270 176.600 0.041 0.000 1.024 111 K CA 0.419 56.726 56.287 0.034 0.000 1.148 111 K CB 0.842 33.356 32.500 0.025 0.000 0.860 111 K HN 0.232 nan 8.250 nan 0.000 0.515 112 G N 2.049 110.880 108.800 0.052 0.000 2.198 112 G HA2 -0.271 3.684 3.960 -0.009 0.000 0.260 112 G HA3 -0.271 3.684 3.960 -0.009 0.000 0.260 112 G C -0.017 174.927 174.900 0.075 0.000 1.025 112 G CA -0.031 45.104 45.100 0.059 0.000 0.769 112 G HN 0.308 nan 8.290 nan 0.000 0.507 113 I N 0.985 121.610 120.570 0.091 0.000 2.359 113 I HA 0.315 4.479 4.170 -0.009 0.000 0.294 113 I C 0.588 176.803 176.117 0.164 0.000 0.987 113 I CA -0.624 60.752 61.300 0.127 0.000 1.225 113 I CB 1.695 39.775 38.000 0.135 0.000 1.366 113 I HN -0.020 nan 8.210 nan 0.000 0.466 114 T N 7.875 122.545 114.554 0.193 0.000 2.737 114 T HA 0.221 4.566 4.350 -0.009 0.000 0.296 114 T C -2.369 172.516 174.700 0.309 0.000 0.922 114 T CA -1.062 61.170 62.100 0.219 0.000 1.079 114 T CB 0.314 69.332 68.868 0.250 0.000 0.892 114 T HN 0.340 nan 8.240 nan 0.000 0.514 115 P HA 0.289 nan 4.420 nan 0.000 0.282 115 P C -0.933 176.366 177.300 -0.001 0.000 1.274 115 P CA -0.454 62.770 63.100 0.206 0.000 0.770 115 P CB 0.227 32.015 31.700 0.147 0.000 0.867 116 F N 2.959 122.772 119.950 -0.227 0.000 2.361 116 F HA 0.212 4.733 4.527 -0.009 0.000 0.364 116 F C 0.297 175.670 175.800 -0.713 0.000 1.117 116 F CA -0.684 57.054 58.000 -0.437 0.000 1.071 116 F CB 1.303 40.041 39.000 -0.436 0.000 1.188 116 F HN 0.015 nan 8.300 nan 0.000 0.464 117 V N 3.596 123.046 119.914 -0.773 0.000 2.364 117 V HA 0.227 4.342 4.120 -0.009 0.000 0.272 117 V C 0.178 175.983 176.094 -0.482 0.000 1.036 117 V CA -0.575 61.148 62.300 -0.962 0.000 0.880 117 V CB 1.200 32.285 31.823 -1.229 0.000 0.991 117 V HN 0.668 nan 8.190 nan 0.000 0.460 118 T N 7.010 121.338 114.554 -0.376 0.000 2.737 118 T HA 0.333 4.677 4.350 -0.009 0.000 0.296 118 T C 1.403 176.107 174.700 0.007 0.000 0.922 118 T CA -0.029 62.011 62.100 -0.101 0.000 1.079 118 T CB 0.671 69.532 68.868 -0.011 0.000 0.892 118 T HN 0.421 nan 8.240 nan 0.000 0.514 119 I N 1.894 122.546 120.570 0.136 0.000 2.202 119 I HA -0.062 4.103 4.170 -0.009 0.000 0.242 119 I C 0.460 176.875 176.117 0.498 0.000 1.091 119 I CA 1.161 62.574 61.300 0.188 0.000 1.368 119 I CB 0.086 38.134 38.000 0.080 0.000 1.058 119 I HN 0.545 nan 8.210 nan 0.000 0.410 120 Y N 0.153 120.707 120.300 0.424 0.000 2.376 120 Y HA 0.335 4.881 4.550 -0.006 0.000 0.326 120 Y C -0.309 175.828 175.900 0.394 0.000 0.970 120 Y CA -0.986 57.444 58.100 0.550 0.000 1.248 120 Y CB 0.504 39.378 38.460 0.690 0.000 1.117 120 Y HN 0.037 nan 8.280 nan 0.000 0.476 121 H N 6.021 124.989 119.070 -0.171 0.000 2.534 121 H HA 0.208 4.757 4.556 -0.012 0.000 0.250 121 H C -0.756 174.326 175.328 -0.409 0.000 1.256 121 H CA -0.113 55.726 56.048 -0.348 0.000 1.000 121 H CB 0.041 29.660 29.762 -0.238 0.000 1.801 121 H HN 0.849 nan 8.280 nan 0.000 0.569 122 W N -0.390 120.381 121.300 -0.882 0.000 0.996 122 W HA -0.218 4.427 4.660 -0.026 0.000 0.232 122 W C -0.205 176.337 176.519 0.039 0.000 0.967 122 W CA 0.651 57.722 57.345 -0.457 0.000 0.369 122 W CB -1.971 27.280 29.460 -0.347 0.000 1.970 122 W HN 0.552 nan 8.180 nan 0.000 1.126 123 D N 1.664 122.242 120.400 0.297 0.000 2.845 123 D HA 0.388 5.023 4.640 -0.009 0.000 0.235 123 D C 0.400 176.985 176.300 0.475 0.000 1.158 123 D CA -0.255 54.007 54.000 0.436 0.000 0.990 123 D CB -0.549 40.492 40.800 0.401 0.000 1.094 123 D HN 0.111 nan 8.370 nan 0.000 0.486 124 L N 0.968 122.544 121.223 0.589 0.000 2.514 124 L HA 0.191 4.526 4.340 -0.009 0.000 0.280 124 L C -2.343 174.541 176.870 0.022 0.000 1.223 124 L CA -1.078 53.977 54.840 0.358 0.000 0.864 124 L CB 0.164 42.391 42.059 0.280 0.000 1.118 124 L HN -0.001 nan 8.230 nan 0.000 0.494 125 P HA -0.052 nan 4.420 nan 0.000 0.263 125 P C 0.175 177.370 177.300 -0.175 0.000 1.195 125 P CA 0.217 63.151 63.100 -0.277 0.000 0.762 125 P CB 0.210 31.558 31.700 -0.587 0.000 0.799 126 F N 4.978 124.834 119.950 -0.157 0.000 2.147 126 F HA -0.310 4.212 4.527 -0.009 0.000 0.301 126 F C 2.088 177.781 175.800 -0.178 0.000 1.084 126 F CA 2.203 60.128 58.000 -0.125 0.000 1.268 126 F CB -0.675 38.288 39.000 -0.061 0.000 1.009 126 F HN 0.369 nan 8.300 nan 0.000 0.486 127 A N 0.159 122.845 122.820 -0.225 0.000 1.972 127 A HA -0.144 4.170 4.320 -0.009 0.000 0.219 127 A C 2.299 179.594 177.584 -0.482 0.000 1.169 127 A CA 1.769 53.606 52.037 -0.334 0.000 0.635 127 A CB -1.021 17.827 19.000 -0.253 0.000 0.810 127 A HN 0.494 nan 8.150 nan 0.000 0.446 128 L N -1.379 119.508 121.223 -0.559 0.000 2.179 128 L HA -0.141 4.193 4.340 -0.009 0.000 0.208 128 L C 2.742 179.359 176.870 -0.422 0.000 1.096 128 L CA 1.354 55.795 54.840 -0.665 0.000 0.779 128 L CB -0.448 41.144 42.059 -0.779 0.000 0.922 128 L HN 0.435 nan 8.230 nan 0.000 0.443 129 Q N 0.928 120.486 119.800 -0.403 0.000 2.124 129 Q HA -0.151 4.183 4.340 -0.009 0.000 0.202 129 Q C 2.134 177.926 176.000 -0.346 0.000 0.977 129 Q CA 1.548 57.161 55.803 -0.316 0.000 0.850 129 Q CB -0.298 28.259 28.738 -0.303 0.000 0.901 129 Q HN 0.465 nan 8.270 nan 0.000 0.429 130 L N -0.223 120.697 121.223 -0.505 0.000 2.265 130 L HA -0.152 4.183 4.340 -0.009 0.000 0.215 130 L C 1.416 178.158 176.870 -0.214 0.000 1.117 130 L CA 1.271 55.878 54.840 -0.388 0.000 0.782 130 L CB -0.208 41.598 42.059 -0.423 0.000 0.914 130 L HN 0.115 nan 8.230 nan 0.000 0.441 131 K N -0.399 119.885 120.400 -0.194 0.000 2.446 131 K HA 0.249 4.563 4.320 -0.009 0.000 0.203 131 K C 1.064 177.714 176.600 0.083 0.000 1.027 131 K CA 0.507 56.769 56.287 -0.042 0.000 1.166 131 K CB 0.691 33.163 32.500 -0.048 0.000 0.869 131 K HN 0.282 nan 8.250 nan 0.000 0.504 132 G N 0.156 108.961 108.800 0.008 0.000 2.213 132 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.226 132 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.226 132 G C 0.748 175.674 174.900 0.044 0.000 0.992 132 G CA -0.136 44.986 45.100 0.037 0.000 0.632 132 G HN 0.584 nan 8.290 nan 0.000 0.511 133 G N -0.150 108.672 108.800 0.037 0.000 2.651 133 G HA2 -0.374 3.580 3.960 -0.009 0.000 0.315 133 G HA3 -0.374 3.580 3.960 -0.009 0.000 0.315 133 G C 0.970 175.764 174.900 -0.178 0.000 1.258 133 G CA 1.282 46.327 45.100 -0.091 0.000 1.002 133 G HN 1.107 nan 8.290 nan 0.000 0.551 134 W N 1.310 122.627 121.300 0.029 0.000 2.611 134 W HA 0.317 4.970 4.660 -0.012 0.000 0.251 134 W C 2.908 179.337 176.519 -0.151 0.000 1.265 134 W CA 1.120 58.402 57.345 -0.105 0.000 1.295 134 W CB -0.209 29.132 29.460 -0.198 0.000 1.129 134 W HN 0.703 nan 8.180 nan 0.000 0.630 135 A N -0.138 122.707 122.820 0.043 0.000 2.067 135 A HA -0.086 4.228 4.320 -0.009 0.000 0.217 135 A C 1.091 178.674 177.584 -0.001 0.000 1.156 135 A CA 0.639 52.682 52.037 0.011 0.000 0.683 135 A CB -0.426 18.592 19.000 0.029 0.000 0.808 135 A HN 0.096 nan 8.150 nan 0.000 0.455 136 N N 0.151 118.820 118.700 -0.051 0.000 2.419 136 N HA 0.174 4.908 4.740 -0.009 0.000 0.264 136 N C 0.804 176.170 175.510 -0.239 0.000 1.031 136 N CA -0.262 52.714 53.050 -0.124 0.000 0.951 136 N CB 0.640 39.056 38.487 -0.118 0.000 1.101 136 N HN 0.265 nan 8.380 nan 0.000 0.488 137 R N 2.208 122.617 120.500 -0.151 0.000 2.154 137 R HA -0.157 4.178 4.340 -0.009 0.000 0.248 137 R C 0.825 176.943 176.300 -0.303 0.000 1.155 137 R CA 1.535 57.549 56.100 -0.143 0.000 0.979 137 R CB 0.151 30.415 30.300 -0.059 0.000 0.869 137 R HN 0.697 nan 8.270 nan 0.000 0.452 138 E N 0.301 120.213 120.200 -0.481 0.000 2.401 138 E HA -0.169 4.176 4.350 -0.009 0.000 0.199 138 E C 1.760 177.483 176.600 -1.462 0.000 1.023 138 E CA 0.414 56.352 56.400 -0.771 0.000 0.859 138 E CB -0.115 29.216 29.700 -0.615 0.000 0.780 138 E HN 0.378 nan 8.360 nan 0.000 0.523 139 I N 0.731 120.487 120.570 -1.356 0.000 2.454 139 I HA -0.279 3.886 4.170 -0.009 0.000 0.254 139 I C 2.198 178.147 176.117 -0.281 0.000 1.156 139 I CA 0.708 61.444 61.300 -0.939 0.000 1.433 139 I CB 0.026 37.655 38.000 -0.618 0.000 1.082 139 I HN 0.065 nan 8.210 nan 0.000 0.432 140 A N 0.325 123.019 122.820 -0.210 0.000 1.940 140 A HA -0.248 4.067 4.320 -0.009 0.000 0.219 140 A C 1.926 179.528 177.584 0.031 0.000 1.176 140 A CA 2.154 54.188 52.037 -0.006 0.000 0.631 140 A CB -0.629 18.356 19.000 -0.025 0.000 0.814 140 A HN 0.457 nan 8.150 nan 0.000 0.446 141 D N -0.843 119.503 120.400 -0.089 0.000 2.097 141 D HA -0.152 4.483 4.640 -0.009 0.000 0.197 141 D C 1.845 178.273 176.300 0.212 0.000 0.984 141 D CA 1.083 55.097 54.000 0.023 0.000 0.826 141 D CB -0.457 40.341 40.800 -0.004 0.000 0.973 141 D HN 0.677 nan 8.370 nan 0.000 0.460 142 W N 0.835 122.229 121.300 0.156 0.000 2.335 142 W HA -0.134 4.520 4.660 -0.011 0.000 0.311 142 W C 2.305 179.031 176.519 0.345 0.000 1.213 142 W CA -0.021 57.480 57.345 0.260 0.000 1.274 142 W CB -1.696 27.925 29.460 0.268 0.000 1.148 142 W HN -0.034 nan 8.180 nan 0.000 0.498 143 F N 1.167 121.334 119.950 0.361 0.000 2.146 143 F HA -0.050 4.472 4.527 -0.009 0.000 0.298 143 F C 2.398 178.185 175.800 -0.022 0.000 1.096 143 F CA 1.958 60.015 58.000 0.095 0.000 1.275 143 F CB -0.823 38.261 39.000 0.141 0.000 1.008 143 F HN -0.148 nan 8.300 nan 0.000 0.480 144 A N -0.034 122.827 122.820 0.068 0.000 1.883 144 A HA -0.291 4.024 4.320 -0.009 0.000 0.217 144 A C 2.251 179.754 177.584 -0.134 0.000 1.186 144 A CA 2.002 54.004 52.037 -0.058 0.000 0.624 144 A CB -1.117 17.903 19.000 0.033 0.000 0.822 144 A HN 0.566 nan 8.150 nan 0.000 0.444 145 E N -1.732 118.463 120.200 -0.008 0.000 2.077 145 E HA -0.249 4.095 4.350 -0.009 0.000 0.193 145 E C 1.918 178.467 176.600 -0.084 0.000 0.989 145 E CA 1.503 57.902 56.400 -0.001 0.000 0.800 145 E CB -0.389 29.383 29.700 0.120 0.000 0.746 145 E HN 0.668 nan 8.360 nan 0.000 0.452 146 Y N 1.512 121.631 120.300 -0.301 0.000 2.114 146 Y HA -0.180 4.364 4.550 -0.009 0.000 0.284 146 Y C 2.412 177.897 175.900 -0.692 0.000 1.143 146 Y CA 1.895 59.672 58.100 -0.539 0.000 1.135 146 Y CB -0.776 37.010 38.460 -1.123 0.000 0.980 146 Y HN 0.001 nan 8.280 nan 0.000 0.499 147 S N 0.390 115.442 115.700 -1.081 0.000 2.370 147 S HA -0.243 4.222 4.470 -0.009 0.000 0.226 147 S C 2.113 175.835 174.600 -1.462 0.000 1.033 147 S CA 1.541 58.855 58.200 -1.477 0.000 1.011 147 S CB -0.426 62.034 63.200 -1.234 0.000 0.852 147 S HN 0.484 nan 8.310 nan 0.000 0.457 148 R N 0.693 120.757 120.500 -0.727 0.000 2.091 148 R HA -0.098 4.237 4.340 -0.009 0.000 0.238 148 R C 2.097 178.187 176.300 -0.349 0.000 1.136 148 R CA 1.448 57.319 56.100 -0.382 0.000 0.959 148 R CB -0.475 29.721 30.300 -0.174 0.000 0.856 148 R HN 0.251 nan 8.270 nan 0.000 0.437 149 V N 1.208 120.923 119.914 -0.332 0.000 2.287 149 V HA -0.281 3.834 4.120 -0.009 0.000 0.248 149 V C 2.359 178.270 176.094 -0.305 0.000 1.053 149 V CA 1.836 63.998 62.300 -0.230 0.000 1.027 149 V CB -0.420 31.339 31.823 -0.107 0.000 0.646 149 V HN 0.361 nan 8.190 nan 0.000 0.447 150 L N -1.290 119.669 121.223 -0.440 0.000 2.017 150 L HA -0.168 4.166 4.340 -0.009 0.000 0.208 150 L C 2.555 179.366 176.870 -0.099 0.000 1.073 150 L CA 1.673 56.372 54.840 -0.235 0.000 0.745 150 L CB -0.743 41.145 42.059 -0.284 0.000 0.894 150 L HN 0.263 nan 8.230 nan 0.000 0.432 151 F N 0.453 120.185 119.950 -0.365 0.000 2.095 151 F HA -0.197 4.325 4.527 -0.009 0.000 0.298 151 F C 2.749 178.436 175.800 -0.189 0.000 1.104 151 F CA 0.910 58.674 58.000 -0.392 0.000 1.232 151 F CB -1.015 37.711 39.000 -0.458 0.000 0.987 151 F HN 0.091 nan 8.300 nan 0.000 0.475 152 E N 0.134 120.321 120.200 -0.023 0.000 2.110 152 E HA -0.158 4.186 4.350 -0.009 0.000 0.193 152 E C 1.937 178.484 176.600 -0.089 0.000 0.988 152 E CA 0.907 57.273 56.400 -0.057 0.000 0.804 152 E CB -0.461 29.189 29.700 -0.084 0.000 0.745 152 E HN 0.505 nan 8.360 nan 0.000 0.458 153 N N -0.669 117.900 118.700 -0.219 0.000 2.336 153 N HA -0.025 4.710 4.740 -0.009 0.000 0.177 153 N C 1.147 176.493 175.510 -0.273 0.000 1.018 153 N CA 0.714 53.529 53.050 -0.392 0.000 0.878 153 N CB 0.114 38.116 38.487 -0.808 0.000 0.997 153 N HN 0.124 nan 8.380 nan 0.000 0.433 154 F N -0.528 119.568 119.950 0.243 0.000 2.746 154 F HA 0.373 4.895 4.527 -0.008 0.000 0.313 154 F C 2.185 178.226 175.800 0.400 0.000 1.095 154 F CA -0.511 57.675 58.000 0.310 0.000 1.224 154 F CB -0.465 38.756 39.000 0.368 0.000 1.060 154 F HN -0.109 nan 8.300 nan 0.000 0.584 155 G N 0.650 109.772 108.800 0.537 0.000 2.509 155 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.218 155 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.218 155 G C 1.418 176.479 174.900 0.268 0.000 1.124 155 G CA 1.036 46.422 45.100 0.477 0.000 0.776 155 G HN 0.413 nan 8.290 nan 0.000 0.547 156 D N 0.671 121.191 120.400 0.200 0.000 2.218 156 D HA -0.106 4.529 4.640 -0.009 0.000 0.204 156 D C 2.168 178.555 176.300 0.145 0.000 0.976 156 D CA 0.774 54.854 54.000 0.133 0.000 0.853 156 D CB -0.188 40.672 40.800 0.101 0.000 0.939 156 D HN 0.369 nan 8.370 nan 0.000 0.481 157 R N -0.421 120.196 120.500 0.195 0.000 2.276 157 R HA 0.254 4.588 4.340 -0.009 0.000 0.195 157 R C 0.193 176.569 176.300 0.126 0.000 0.908 157 R CA -0.074 56.115 56.100 0.148 0.000 1.083 157 R CB 1.126 31.513 30.300 0.145 0.000 1.182 157 R HN -0.051 nan 8.270 nan 0.000 0.608 158 V N 2.760 122.775 119.914 0.169 0.000 2.461 158 V HA 0.152 4.267 4.120 -0.009 0.000 0.275 158 V C 0.496 176.697 176.094 0.178 0.000 1.047 158 V CA 0.084 62.382 62.300 -0.005 0.000 0.955 158 V CB 1.558 33.174 31.823 -0.344 0.000 0.988 158 V HN 0.167 nan 8.190 nan 0.000 0.471 159 K N 2.563 122.976 120.400 0.021 0.000 2.438 159 K HA 0.302 4.617 4.320 -0.009 0.000 0.206 159 K C -0.134 176.505 176.600 0.066 0.000 1.081 159 K CA -0.034 56.359 56.287 0.177 0.000 1.053 159 K CB 0.601 33.162 32.500 0.101 0.000 0.908 159 K HN 0.528 nan 8.250 nan 0.000 0.556 160 N N 0.477 118.962 118.700 -0.358 0.000 2.442 160 N HA 0.228 4.962 4.740 -0.009 0.000 0.274 160 N C -1.243 173.863 175.510 -0.673 0.000 1.002 160 N CA -0.288 52.376 53.050 -0.645 0.000 0.910 160 N CB 1.066 38.564 38.487 -1.648 0.000 1.244 160 N HN -0.078 nan 8.380 nan 0.000 0.492 161 W N 1.927 123.069 121.300 -0.263 0.000 2.844 161 W HA 0.609 5.263 4.660 -0.009 0.000 0.340 161 W C -0.172 176.287 176.519 -0.099 0.000 1.093 161 W CA -0.524 56.698 57.345 -0.205 0.000 1.212 161 W CB 1.435 30.715 29.460 -0.302 0.000 1.422 161 W HN 0.197 nan 8.180 nan 0.000 0.515 162 I N 2.316 122.969 120.570 0.139 0.000 2.447 162 I HA 0.157 4.322 4.170 -0.009 0.000 0.287 162 I C 1.255 177.434 176.117 0.103 0.000 1.023 162 I CA -0.416 60.915 61.300 0.051 0.000 1.083 162 I CB 2.185 40.197 38.000 0.021 0.000 1.245 162 I HN 0.652 nan 8.210 nan 0.000 0.434 163 T N 4.727 119.346 114.554 0.108 0.000 2.614 163 T HA 0.057 4.402 4.350 -0.009 0.000 0.263 163 T C 0.597 175.488 174.700 0.318 0.000 1.055 163 T CA 0.894 63.176 62.100 0.303 0.000 1.162 163 T CB -0.085 69.030 68.868 0.412 0.000 0.863 163 T HN 0.341 nan 8.240 nan 0.000 0.414 164 L N 1.438 122.705 121.223 0.073 0.000 2.386 164 L HA 0.559 4.894 4.340 -0.009 0.000 0.271 164 L C -0.774 176.011 176.870 -0.142 0.000 0.993 164 L CA -1.100 53.742 54.840 0.004 0.000 0.819 164 L CB 1.832 43.771 42.059 -0.200 0.000 1.294 164 L HN 0.129 nan 8.230 nan 0.000 0.414 165 N N 1.982 120.623 118.700 -0.097 0.000 2.419 165 N HA 0.151 4.885 4.740 -0.009 0.000 0.264 165 N C -0.680 174.794 175.510 -0.060 0.000 1.031 165 N CA -0.153 52.745 53.050 -0.252 0.000 0.951 165 N CB 0.496 38.528 38.487 -0.758 0.000 1.101 165 N HN 0.579 nan 8.380 nan 0.000 0.488 166 E N 1.931 122.064 120.200 -0.112 0.000 2.222 166 E HA -0.180 4.165 4.350 -0.009 0.000 0.189 166 E C -1.745 174.821 176.600 -0.056 0.000 1.415 166 E CA 0.043 56.457 56.400 0.024 0.000 0.689 166 E CB -0.715 29.113 29.700 0.212 0.000 1.107 166 E HN 0.664 nan 8.360 nan 0.000 0.350 167 P HA -0.211 nan 4.420 nan 0.000 0.219 167 P C 1.280 178.479 177.300 -0.168 0.000 1.146 167 P CA 1.192 64.035 63.100 -0.428 0.000 0.808 167 P CB -0.076 31.113 31.700 -0.851 0.000 0.779 168 W N 1.095 122.331 121.300 -0.106 0.000 2.355 168 W HA -0.191 4.461 4.660 -0.015 0.000 0.309 168 W C 2.017 178.387 176.519 -0.248 0.000 1.206 168 W CA 1.394 58.717 57.345 -0.037 0.000 1.284 168 W CB -0.879 28.563 29.460 -0.031 0.000 1.145 168 W HN -0.310 nan 8.180 nan 0.000 0.502 169 V N 0.338 120.259 119.914 0.013 0.000 2.287 169 V HA -0.352 3.762 4.120 -0.009 0.000 0.248 169 V C 2.163 177.885 176.094 -0.620 0.000 1.053 169 V CA 1.940 64.050 62.300 -0.317 0.000 1.027 169 V CB -1.511 30.199 31.823 -0.189 0.000 0.646 169 V HN 0.163 nan 8.190 nan 0.000 0.447 170 V N 0.345 119.888 119.914 -0.618 0.000 2.252 170 V HA -0.341 3.773 4.120 -0.009 0.000 0.249 170 V C 2.682 178.559 176.094 -0.361 0.000 1.056 170 V CA 2.490 64.440 62.300 -0.584 0.000 1.022 170 V CB -1.223 30.286 31.823 -0.523 0.000 0.641 170 V HN 0.584 nan 8.190 nan 0.000 0.445 171 A N -0.314 122.251 122.820 -0.425 0.000 1.840 171 A HA -0.094 4.221 4.320 -0.009 0.000 0.214 171 A C 2.091 179.384 177.584 -0.484 0.000 1.198 171 A CA 1.779 53.574 52.037 -0.404 0.000 0.608 171 A CB -0.452 18.275 19.000 -0.455 0.000 0.839 171 A HN 0.391 nan 8.150 nan 0.000 0.443 172 I N -0.183 119.854 120.570 -0.888 0.000 2.277 172 I HA -0.083 4.081 4.170 -0.009 0.000 0.243 172 I C 2.460 177.921 176.117 -1.094 0.000 1.094 172 I CA 0.923 61.528 61.300 -1.158 0.000 1.393 172 I CB -1.286 35.555 38.000 -1.932 0.000 1.078 172 I HN 0.114 nan 8.210 nan 0.000 0.417 173 V N 1.044 120.358 119.914 -0.999 0.000 2.548 173 V HA -0.051 4.064 4.120 -0.009 0.000 0.249 173 V C 2.491 178.302 176.094 -0.471 0.000 1.055 173 V CA 1.692 63.589 62.300 -0.672 0.000 1.065 173 V CB -1.262 30.175 31.823 -0.642 0.000 0.681 173 V HN 0.493 nan 8.190 nan 0.000 0.462 174 G N -1.024 107.497 108.800 -0.465 0.000 2.453 174 G HA2 -0.117 3.837 3.960 -0.009 0.000 0.215 174 G HA3 -0.117 3.837 3.960 -0.009 0.000 0.215 174 G C 1.148 175.695 174.900 -0.589 0.000 1.147 174 G CA 0.522 45.319 45.100 -0.504 0.000 0.802 174 G HN 0.664 nan 8.290 nan 0.000 0.535 175 H N -1.975 116.910 119.070 -0.308 0.000 3.241 175 H HA 0.354 4.907 4.556 -0.005 0.000 0.260 175 H C 1.493 176.699 175.328 -0.204 0.000 1.084 175 H CA -0.223 55.697 56.048 -0.214 0.000 1.203 175 H CB 0.826 30.479 29.762 -0.181 0.000 1.524 175 H HN 0.251 nan 8.280 nan 0.000 0.521 176 L N -1.063 120.042 121.223 -0.196 0.000 2.515 176 L HA 0.151 4.486 4.340 -0.009 0.000 0.202 176 L C 1.000 177.880 176.870 0.015 0.000 1.056 176 L CA 1.116 55.862 54.840 -0.156 0.000 0.847 176 L CB -0.246 41.621 42.059 -0.319 0.000 1.131 176 L HN 0.029 nan 8.230 nan 0.000 0.484 177 Y N 0.813 121.036 120.300 -0.128 0.000 2.420 177 Y HA 0.405 4.947 4.550 -0.013 0.000 0.292 177 Y C 2.031 177.890 175.900 -0.069 0.000 1.119 177 Y CA 0.098 58.144 58.100 -0.089 0.000 1.229 177 Y CB -0.877 37.510 38.460 -0.120 0.000 1.026 177 Y HN 0.314 nan 8.280 nan 0.000 0.554 178 G N -0.516 108.308 108.800 0.039 0.000 2.148 178 G HA2 -0.280 3.674 3.960 -0.009 0.000 0.254 178 G HA3 -0.280 3.674 3.960 -0.009 0.000 0.254 178 G C 0.999 175.960 174.900 0.101 0.000 0.981 178 G CA 0.571 45.685 45.100 0.023 0.000 0.670 178 G HN 0.274 nan 8.290 nan 0.000 0.528 179 V N -0.398 119.563 119.914 0.078 0.000 3.052 179 V HA 0.177 4.292 4.120 -0.009 0.000 0.254 179 V C 1.220 177.491 176.094 0.295 0.000 1.100 179 V CA 1.443 63.854 62.300 0.185 0.000 1.112 179 V CB -0.213 31.669 31.823 0.099 0.000 0.738 179 V HN 0.645 nan 8.190 nan 0.000 0.469 180 H N -1.289 117.638 119.070 -0.238 0.000 2.731 180 H HA 0.658 5.199 4.556 -0.024 0.000 0.368 180 H C 0.210 174.660 175.328 -1.463 0.000 1.168 180 H CA -0.654 55.036 56.048 -0.596 0.000 1.181 180 H CB 1.724 31.299 29.762 -0.313 0.000 1.743 180 H HN 0.306 nan 8.280 nan 0.000 0.547 181 A N 2.321 123.829 122.820 -2.186 0.000 2.561 181 A HA 0.019 4.334 4.320 -0.009 0.000 0.234 181 A C -1.693 175.387 177.584 -0.839 0.000 1.055 181 A CA -0.749 50.282 52.037 -1.677 0.000 0.756 181 A CB -0.166 17.875 19.000 -1.599 0.000 0.986 181 A HN 0.582 nan 8.150 nan 0.000 0.505 182 P HA 0.151 nan 4.420 nan 0.000 0.257 182 P C 0.682 177.792 177.300 -0.317 0.000 1.325 182 P CA 0.883 63.713 63.100 -0.450 0.000 0.850 182 P CB -0.004 31.551 31.700 -0.242 0.000 1.324 183 G N 0.377 108.921 108.800 -0.426 0.000 2.212 183 G HA2 -0.279 3.675 3.960 -0.009 0.000 0.255 183 G HA3 -0.279 3.675 3.960 -0.009 0.000 0.255 183 G C -0.268 174.618 174.900 -0.023 0.000 1.062 183 G CA 0.197 45.275 45.100 -0.037 0.000 0.815 183 G HN 0.468 nan 8.290 nan 0.000 0.497 184 M N -0.293 119.232 119.600 -0.126 0.000 2.528 184 M HA 0.767 5.242 4.480 -0.009 0.000 0.318 184 M C 0.280 176.566 176.300 -0.023 0.000 1.195 184 M CA -0.925 54.345 55.300 -0.049 0.000 1.000 184 M CB 0.894 33.472 32.600 -0.036 0.000 1.615 184 M HN 0.044 nan 8.290 nan 0.000 0.469 185 R N 2.849 123.356 120.500 0.012 0.000 2.644 185 R HA 0.264 4.598 4.340 -0.009 0.000 0.271 185 R C -1.685 174.632 176.300 0.028 0.000 1.687 185 R CA -0.362 55.753 56.100 0.026 0.000 1.655 185 R CB 0.394 30.719 30.300 0.042 0.000 1.285 185 R HN 0.645 nan 8.270 nan 0.000 0.643 186 D N 2.264 122.678 120.400 0.023 0.000 2.602 186 D HA 0.124 4.759 4.640 -0.009 0.000 0.245 186 D C 0.528 176.833 176.300 0.009 0.000 1.325 186 D CA -0.455 53.568 54.000 0.038 0.000 0.952 186 D CB 1.680 42.515 40.800 0.058 0.000 1.317 186 D HN 0.269 nan 8.370 nan 0.000 0.577 187 I N 3.681 124.223 120.570 -0.047 0.000 2.315 187 I HA -0.250 3.915 4.170 -0.009 0.000 0.248 187 I C 1.123 177.135 176.117 -0.174 0.000 1.117 187 I CA 1.142 62.309 61.300 -0.221 0.000 1.404 187 I CB 0.154 37.800 38.000 -0.590 0.000 1.071 187 I HN 0.425 nan 8.210 nan 0.000 0.419 188 Y N -0.317 119.900 120.300 -0.139 0.000 2.200 188 Y HA -0.180 4.364 4.550 -0.010 0.000 0.290 188 Y C 2.434 178.344 175.900 0.017 0.000 1.137 188 Y CA 1.346 59.445 58.100 -0.002 0.000 1.163 188 Y CB -0.926 37.543 38.460 0.015 0.000 0.988 188 Y HN -0.045 nan 8.280 nan 0.000 0.518 189 V N -0.077 119.924 119.914 0.145 0.000 2.295 189 V HA -0.350 3.765 4.120 -0.009 0.000 0.246 189 V C 2.553 178.617 176.094 -0.051 0.000 1.049 189 V CA 1.827 64.159 62.300 0.054 0.000 1.024 189 V CB -1.410 30.451 31.823 0.065 0.000 0.648 189 V HN 0.461 nan 8.190 nan 0.000 0.447 190 A N -0.730 122.037 122.820 -0.088 0.000 1.940 190 A HA -0.223 4.091 4.320 -0.009 0.000 0.219 190 A C 2.020 179.391 177.584 -0.355 0.000 1.176 190 A CA 2.070 53.946 52.037 -0.268 0.000 0.631 190 A CB -0.706 18.094 19.000 -0.334 0.000 0.814 190 A HN 0.505 nan 8.150 nan 0.000 0.446 191 F N -0.871 118.995 119.950 -0.140 0.000 2.416 191 F HA 0.075 4.598 4.527 -0.006 0.000 0.296 191 F C 2.408 178.158 175.800 -0.082 0.000 1.099 191 F CA 1.000 58.922 58.000 -0.131 0.000 1.427 191 F CB -0.132 38.774 39.000 -0.157 0.000 1.079 191 F HN 0.062 nan 8.300 nan 0.000 0.536 192 R N 0.001 120.562 120.500 0.102 0.000 2.096 192 R HA -0.136 4.199 4.340 -0.009 0.000 0.235 192 R C 2.399 178.741 176.300 0.070 0.000 1.127 192 R CA 1.234 57.392 56.100 0.097 0.000 0.968 192 R CB -0.571 29.777 30.300 0.080 0.000 0.861 192 R HN 0.260 nan 8.270 nan 0.000 0.440 193 A N 0.225 123.004 122.820 -0.068 0.000 1.898 193 A HA -0.096 4.218 4.320 -0.009 0.000 0.216 193 A C 2.271 179.801 177.584 -0.090 0.000 1.181 193 A CA 1.259 53.214 52.037 -0.137 0.000 0.620 193 A CB -0.559 18.149 19.000 -0.486 0.000 0.819 193 A HN 0.117 nan 8.150 nan 0.000 0.442 194 V N -0.244 119.613 119.914 -0.095 0.000 2.278 194 V HA -0.350 3.765 4.120 -0.009 0.000 0.251 194 V C 2.518 178.746 176.094 0.223 0.000 1.062 194 V CA 2.742 65.075 62.300 0.054 0.000 1.038 194 V CB -1.000 30.797 31.823 -0.044 0.000 0.646 194 V HN 0.836 nan 8.190 nan 0.000 0.447 195 H N 0.519 119.671 119.070 0.137 0.000 2.326 195 H HA -0.083 4.467 4.556 -0.009 0.000 0.301 195 H C 2.230 177.657 175.328 0.165 0.000 1.081 195 H CA 1.960 58.141 56.048 0.222 0.000 1.334 195 H CB -0.119 29.763 29.762 0.201 0.000 1.385 195 H HN 0.348 nan 8.280 nan 0.000 0.504 196 N N 0.153 118.938 118.700 0.142 0.000 2.244 196 N HA -0.109 4.626 4.740 -0.009 0.000 0.183 196 N C 2.088 177.660 175.510 0.103 0.000 1.016 196 N CA 0.848 53.955 53.050 0.095 0.000 0.866 196 N CB -0.239 38.341 38.487 0.156 0.000 0.980 196 N HN 0.365 nan 8.380 nan 0.000 0.430 197 L N 0.632 121.865 121.223 0.016 0.000 2.012 197 L HA -0.147 4.188 4.340 -0.009 0.000 0.210 197 L C 2.258 179.087 176.870 -0.069 0.000 1.073 197 L CA 0.922 55.630 54.840 -0.221 0.000 0.748 197 L CB -0.426 41.396 42.059 -0.395 0.000 0.891 197 L HN 0.126 nan 8.230 nan 0.000 0.431 198 L N -0.730 120.526 121.223 0.056 0.000 2.012 198 L HA -0.243 4.092 4.340 -0.009 0.000 0.210 198 L C 2.844 179.747 176.870 0.056 0.000 1.073 198 L CA 1.444 56.341 54.840 0.095 0.000 0.748 198 L CB -0.396 41.720 42.059 0.095 0.000 0.891 198 L HN 0.212 nan 8.230 nan 0.000 0.431 199 R N -0.477 120.000 120.500 -0.039 0.000 2.092 199 R HA -0.099 4.235 4.340 -0.009 0.000 0.231 199 R C 2.381 178.705 176.300 0.039 0.000 1.119 199 R CA 1.224 57.301 56.100 -0.038 0.000 0.970 199 R CB -0.497 29.746 30.300 -0.096 0.000 0.864 199 R HN 0.347 nan 8.270 nan 0.000 0.440 200 A N 0.772 123.637 122.820 0.075 0.000 1.898 200 A HA -0.215 4.099 4.320 -0.009 0.000 0.216 200 A C 1.978 179.689 177.584 0.212 0.000 1.181 200 A CA 1.714 53.845 52.037 0.157 0.000 0.620 200 A CB -0.739 18.335 19.000 0.123 0.000 0.819 200 A HN 0.492 nan 8.150 nan 0.000 0.442 201 H N 0.305 119.370 119.070 -0.009 0.000 2.319 201 H HA -0.084 4.467 4.556 -0.009 0.000 0.297 201 H C 2.037 177.418 175.328 0.089 0.000 1.097 201 H CA 2.489 58.568 56.048 0.052 0.000 1.285 201 H CB -0.339 29.390 29.762 -0.056 0.000 1.368 201 H HN 0.361 nan 8.280 nan 0.000 0.495 202 A N 1.185 123.923 122.820 -0.137 0.000 1.898 202 A HA -0.128 4.186 4.320 -0.009 0.000 0.216 202 A C 2.439 179.958 177.584 -0.109 0.000 1.181 202 A CA 1.380 53.300 52.037 -0.195 0.000 0.620 202 A CB -0.381 18.601 19.000 -0.031 0.000 0.819 202 A HN 0.417 nan 8.150 nan 0.000 0.442 203 R N -0.333 120.163 120.500 -0.006 0.000 2.096 203 R HA -0.108 4.227 4.340 -0.009 0.000 0.235 203 R C 2.415 178.734 176.300 0.031 0.000 1.127 203 R CA 1.381 57.496 56.100 0.025 0.000 0.968 203 R CB -0.915 29.424 30.300 0.066 0.000 0.861 203 R HN 0.535 nan 8.270 nan 0.000 0.440 204 A N 0.727 123.590 122.820 0.072 0.000 1.902 204 A HA -0.095 4.220 4.320 -0.009 0.000 0.217 204 A C 2.472 180.095 177.584 0.065 0.000 1.181 204 A CA 1.390 53.463 52.037 0.060 0.000 0.623 204 A CB -0.529 18.528 19.000 0.094 0.000 0.818 204 A HN 0.100 nan 8.150 nan 0.000 0.443 205 V N 0.033 119.884 119.914 -0.104 0.000 2.343 205 V HA -0.286 3.829 4.120 -0.009 0.000 0.247 205 V C 2.493 178.569 176.094 -0.030 0.000 1.051 205 V CA 2.430 64.650 62.300 -0.133 0.000 1.036 205 V CB -0.681 30.966 31.823 -0.294 0.000 0.654 205 V HN 0.611 nan 8.190 nan 0.000 0.451 206 K N -0.166 120.211 120.400 -0.039 0.000 2.009 206 K HA -0.172 4.142 4.320 -0.009 0.000 0.210 206 K C 2.071 178.664 176.600 -0.012 0.000 1.049 206 K CA 1.746 58.018 56.287 -0.024 0.000 0.929 206 K CB -0.353 32.134 32.500 -0.023 0.000 0.714 206 K HN 0.306 nan 8.250 nan 0.000 0.440 207 V N 0.917 120.847 119.914 0.027 0.000 2.332 207 V HA -0.255 3.860 4.120 -0.009 0.000 0.248 207 V C 1.997 178.093 176.094 0.002 0.000 1.055 207 V CA 1.894 64.224 62.300 0.051 0.000 1.038 207 V CB -0.573 31.319 31.823 0.114 0.000 0.651 207 V HN 0.318 nan 8.190 nan 0.000 0.450 208 F N 1.376 121.175 119.950 -0.252 0.000 2.126 208 F HA -0.194 4.328 4.527 -0.008 0.000 0.299 208 F C 2.550 178.072 175.800 -0.464 0.000 1.096 208 F CA 1.657 59.193 58.000 -0.772 0.000 1.255 208 F CB -0.227 38.228 39.000 -0.908 0.000 0.997 208 F HN 0.006 nan 8.300 nan 0.000 0.479 209 R N 0.777 121.147 120.500 -0.217 0.000 2.159 209 R HA -0.141 4.194 4.340 -0.009 0.000 0.237 209 R C 1.905 178.060 176.300 -0.243 0.000 1.131 209 R CA 1.540 57.509 56.100 -0.218 0.000 0.982 209 R CB -1.051 29.197 30.300 -0.088 0.000 0.868 209 R HN 0.502 nan 8.270 nan 0.000 0.453 210 E N -0.701 119.374 120.200 -0.209 0.000 2.385 210 E HA -0.030 4.314 4.350 -0.009 0.000 0.194 210 E C 1.206 177.687 176.600 -0.198 0.000 1.013 210 E CA 1.246 57.549 56.400 -0.162 0.000 0.866 210 E CB 0.364 30.007 29.700 -0.096 0.000 0.832 210 E HN 0.462 nan 8.360 nan 0.000 0.500 211 T N -3.228 111.141 114.554 -0.308 0.000 2.964 211 T HA 0.142 4.487 4.350 -0.009 0.000 0.250 211 T C 0.664 175.124 174.700 -0.399 0.000 0.982 211 T CA -0.235 61.698 62.100 -0.279 0.000 0.959 211 T CB 0.476 69.246 68.868 -0.162 0.000 1.141 211 T HN -0.108 nan 8.240 nan 0.000 0.494 212 V N 2.992 122.470 119.914 -0.726 0.000 2.315 212 V HA 0.393 4.508 4.120 -0.009 0.000 0.265 212 V C 0.777 176.453 176.094 -0.698 0.000 1.019 212 V CA -0.925 60.918 62.300 -0.763 0.000 0.824 212 V CB 0.945 32.057 31.823 -1.184 0.000 1.072 212 V HN 0.285 nan 8.190 nan 0.000 0.448 213 K N 1.734 121.904 120.400 -0.383 0.000 2.362 213 K HA -0.071 4.244 4.320 -0.009 0.000 0.200 213 K C 0.834 177.324 176.600 -0.184 0.000 1.046 213 K CA 1.172 57.298 56.287 -0.268 0.000 0.952 213 K CB 0.180 32.578 32.500 -0.170 0.000 0.753 213 K HN 0.804 nan 8.250 nan 0.000 0.466 214 D N -0.058 120.249 120.400 -0.156 0.000 2.615 214 D HA 0.108 4.743 4.640 -0.009 0.000 0.236 214 D C 0.455 176.756 176.300 0.001 0.000 1.233 214 D CA -0.352 53.614 54.000 -0.057 0.000 0.829 214 D CB 0.127 40.912 40.800 -0.025 0.000 1.024 214 D HN 0.013 nan 8.370 nan 0.000 0.490 215 G N -0.452 108.345 108.800 -0.005 0.000 2.667 215 G HA2 0.613 4.568 3.960 -0.009 0.000 0.310 215 G HA3 0.613 4.568 3.960 -0.009 0.000 0.310 215 G C -0.889 174.266 174.900 0.426 0.000 1.259 215 G CA -0.955 44.309 45.100 0.275 0.000 1.019 215 G HN 0.034 nan 8.290 nan 0.000 0.496 216 K N -0.454 120.205 120.400 0.432 0.000 2.378 216 K HA 0.602 4.916 4.320 -0.009 0.000 0.252 216 K C -1.375 175.320 176.600 0.157 0.000 0.931 216 K CA -0.519 55.957 56.287 0.314 0.000 0.794 216 K CB 2.724 35.379 32.500 0.258 0.000 1.181 216 K HN 0.382 nan 8.250 nan 0.000 0.425 217 I N 1.271 121.819 120.570 -0.037 0.000 2.582 217 I HA 0.628 4.793 4.170 -0.009 0.000 0.292 217 I C -0.625 175.200 176.117 -0.488 0.000 1.066 217 I CA -0.236 60.859 61.300 -0.342 0.000 1.053 217 I CB 1.808 39.201 38.000 -1.012 0.000 1.241 217 I HN 0.768 nan 8.210 nan 0.000 0.421 218 G N 6.296 114.544 108.800 -0.919 0.000 3.058 218 G HA2 0.704 4.659 3.960 -0.009 0.000 0.282 218 G HA3 0.704 4.659 3.960 -0.009 0.000 0.282 218 G C -1.852 172.664 174.900 -0.639 0.000 1.248 218 G CA -0.633 43.679 45.100 -1.315 0.000 0.822 218 G HN 0.706 nan 8.290 nan 0.000 0.579 219 I N -0.906 119.287 120.570 -0.630 0.000 2.787 219 I HA 0.593 4.758 4.170 -0.009 0.000 0.294 219 I C -1.539 174.106 176.117 -0.787 0.000 1.365 219 I CA -0.809 60.129 61.300 -0.603 0.000 1.029 219 I CB 2.243 39.809 38.000 -0.724 0.000 1.313 219 I HN 0.375 nan 8.210 nan 0.000 0.431 220 V N 6.900 126.338 119.914 -0.793 0.000 2.459 220 V HA 0.558 4.673 4.120 -0.009 0.000 0.295 220 V C -0.950 174.679 176.094 -0.776 0.000 1.029 220 V CA -0.315 61.621 62.300 -0.607 0.000 0.874 220 V CB 1.571 33.223 31.823 -0.285 0.000 0.985 220 V HN 0.462 nan 8.190 nan 0.000 0.438 221 F N 3.629 123.576 119.950 -0.005 0.000 2.532 221 F HA 0.488 5.009 4.527 -0.010 0.000 0.321 221 F C 0.514 176.363 175.800 0.082 0.000 1.089 221 F CA -1.228 56.785 58.000 0.022 0.000 0.926 221 F CB 1.436 40.503 39.000 0.113 0.000 1.168 221 F HN 0.562 nan 8.300 nan 0.000 0.459 222 N N 2.603 121.456 118.700 0.255 0.000 2.525 222 N HA 0.257 4.992 4.740 -0.009 0.000 0.271 222 N C -1.190 174.427 175.510 0.179 0.000 1.194 222 N CA -0.234 52.930 53.050 0.189 0.000 0.964 222 N CB 0.997 39.560 38.487 0.126 0.000 1.126 222 N HN 0.663 nan 8.380 nan 0.000 0.452 223 N N -0.608 118.212 118.700 0.200 0.000 2.331 223 N HA 0.420 5.154 4.740 -0.009 0.000 0.280 223 N C -0.974 174.660 175.510 0.207 0.000 1.155 223 N CA -0.720 52.473 53.050 0.239 0.000 0.822 223 N CB 2.316 41.059 38.487 0.425 0.000 1.619 223 N HN 0.746 nan 8.380 nan 0.000 0.476 224 G N -0.066 108.779 108.800 0.076 0.000 2.481 224 G HA2 0.388 4.342 3.960 -0.009 0.000 0.315 224 G HA3 0.388 4.342 3.960 -0.009 0.000 0.315 224 G C -1.750 173.064 174.900 -0.144 0.000 1.231 224 G CA -0.255 44.749 45.100 -0.160 0.000 0.968 224 G HN 0.423 nan 8.290 nan 0.000 0.482 225 Y N 1.929 122.153 120.300 -0.126 0.000 2.535 225 Y HA 0.588 5.132 4.550 -0.010 0.000 0.349 225 Y C -1.103 174.571 175.900 -0.377 0.000 0.992 225 Y CA -2.317 55.669 58.100 -0.191 0.000 1.248 225 Y CB -0.194 38.278 38.460 0.020 0.000 1.124 225 Y HN 0.230 nan 8.280 nan 0.000 0.520 226 F N 4.162 124.034 119.950 -0.130 0.000 2.408 226 F HA 0.444 4.964 4.527 -0.011 0.000 0.344 226 F C 0.258 175.797 175.800 -0.436 0.000 1.112 226 F CA -0.518 57.358 58.000 -0.207 0.000 1.096 226 F CB 1.068 40.012 39.000 -0.093 0.000 1.129 226 F HN 0.362 nan 8.300 nan 0.000 0.486 227 E N 4.166 124.249 120.200 -0.196 0.000 2.288 227 E HA 0.367 4.712 4.350 -0.009 0.000 0.268 227 E C -2.654 173.896 176.600 -0.083 0.000 0.885 227 E CA -2.375 53.883 56.400 -0.237 0.000 0.767 227 E CB 2.338 31.830 29.700 -0.346 0.000 1.220 227 E HN 0.196 nan 8.360 nan 0.000 0.427 228 P HA 0.076 nan 4.420 nan 0.000 0.279 228 P C -0.149 177.141 177.300 -0.016 0.000 1.239 228 P CA 0.034 63.119 63.100 -0.024 0.000 0.789 228 P CB 1.420 33.112 31.700 -0.013 0.000 0.933 229 A N 3.280 126.101 122.820 0.001 0.000 1.902 229 A HA -0.045 4.270 4.320 -0.009 0.000 0.217 229 A C 1.302 178.892 177.584 0.011 0.000 1.181 229 A CA 1.873 53.917 52.037 0.011 0.000 0.623 229 A CB -0.976 18.038 19.000 0.023 0.000 0.818 229 A HN 0.711 nan 8.150 nan 0.000 0.443 230 S N -1.089 114.618 115.700 0.012 0.000 2.766 230 S HA 0.531 4.996 4.470 -0.009 0.000 0.307 230 S C -0.181 174.424 174.600 0.007 0.000 1.121 230 S CA -0.124 58.083 58.200 0.011 0.000 0.980 230 S CB 1.178 64.387 63.200 0.015 0.000 1.159 230 S HN 0.632 nan 8.310 nan 0.000 0.546 238 A N 1.186 124.042 122.820 0.061 0.000 1.969 238 A HA 0.002 4.317 4.320 -0.009 0.000 0.218 238 A C 1.888 179.484 177.584 0.020 0.000 1.169 238 A CA 1.686 53.757 52.037 0.058 0.000 0.635 238 A CB -0.351 18.669 19.000 0.035 0.000 0.810 238 A HN 0.106 nan 8.150 nan 0.000 0.445 239 V N 0.013 119.927 119.914 0.001 0.000 2.358 239 V HA -0.249 3.866 4.120 -0.009 0.000 0.246 239 V C 2.651 178.761 176.094 0.028 0.000 1.047 239 V CA 2.316 64.605 62.300 -0.019 0.000 1.035 239 V CB -0.754 31.072 31.823 0.005 0.000 0.658 239 V HN 0.737 nan 8.190 nan 0.000 0.452 240 R N -0.306 120.241 120.500 0.080 0.000 2.081 240 R HA -0.199 4.136 4.340 -0.009 0.000 0.235 240 R C 2.206 178.585 176.300 0.131 0.000 1.131 240 R CA 1.985 58.162 56.100 0.128 0.000 0.960 240 R CB -0.535 29.836 30.300 0.119 0.000 0.856 240 R HN 0.450 nan 8.270 nan 0.000 0.436 241 F N 0.704 120.638 119.950 -0.026 0.000 2.102 241 F HA -0.184 4.337 4.527 -0.010 0.000 0.298 241 F C 1.878 177.625 175.800 -0.089 0.000 1.105 241 F CA 1.557 59.522 58.000 -0.058 0.000 1.239 241 F CB -0.139 38.788 39.000 -0.122 0.000 0.991 241 F HN 0.006 nan 8.300 nan 0.000 0.474 242 M N -0.336 119.043 119.600 -0.368 0.000 2.159 242 M HA -0.199 4.276 4.480 -0.009 0.000 0.263 242 M C 2.272 178.218 176.300 -0.590 0.000 1.063 242 M CA 1.876 56.724 55.300 -0.754 0.000 1.110 242 M CB -1.867 29.943 32.600 -1.317 0.000 1.374 242 M HN 0.399 nan 8.290 nan 0.000 0.411 243 H N 0.481 119.364 119.070 -0.313 0.000 2.326 243 H HA -0.084 4.466 4.556 -0.009 0.000 0.301 243 H C 1.943 177.171 175.328 -0.166 0.000 1.081 243 H CA 2.018 58.036 56.048 -0.050 0.000 1.334 243 H CB 0.018 29.866 29.762 0.143 0.000 1.385 243 H HN 0.444 nan 8.280 nan 0.000 0.504 244 Q N -1.451 118.207 119.800 -0.236 0.000 2.230 244 Q HA -0.078 4.256 4.340 -0.009 0.000 0.202 244 Q C 1.535 177.387 176.000 -0.247 0.000 0.963 244 Q CA 1.152 56.809 55.803 -0.243 0.000 0.866 244 Q CB 0.033 28.741 28.738 -0.051 0.000 0.931 244 Q HN 0.458 nan 8.270 nan 0.000 0.452 245 F N 0.809 120.423 119.950 -0.559 0.000 2.243 245 F HA 0.109 4.630 4.527 -0.008 0.000 0.287 245 F C 1.586 177.134 175.800 -0.419 0.000 1.067 245 F CA 0.902 58.613 58.000 -0.481 0.000 1.304 245 F CB -0.089 38.369 39.000 -0.904 0.000 1.087 245 F HN -0.068 nan 8.300 nan 0.000 0.513 246 N N 0.110 118.328 118.700 -0.804 0.000 2.415 246 N HA -0.037 4.698 4.740 -0.009 0.000 0.176 246 N C -0.150 174.943 175.510 -0.696 0.000 1.042 246 N CA 0.167 52.491 53.050 -1.210 0.000 0.902 246 N CB 0.048 38.029 38.487 -0.844 0.000 0.986 246 N HN 0.219 nan 8.380 nan 0.000 0.447 247 N N 0.417 118.848 118.700 -0.448 0.000 2.530 247 N HA 0.049 4.783 4.740 -0.009 0.000 0.283 247 N C 0.953 176.203 175.510 -0.433 0.000 1.238 247 N CA -0.498 52.342 53.050 -0.350 0.000 0.971 247 N CB 0.063 38.327 38.487 -0.371 0.000 1.195 247 N HN 0.058 nan 8.380 nan 0.000 0.583 248 Y N -0.859 119.328 120.300 -0.188 0.000 2.271 248 Y HA -0.064 4.480 4.550 -0.009 0.000 0.284 248 Y C -1.278 174.322 175.900 -0.501 0.000 1.189 248 Y CA 1.031 58.829 58.100 -0.503 0.000 1.229 248 Y CB -2.265 36.021 38.460 -0.290 0.000 0.973 248 Y HN 0.460 nan 8.280 nan 0.000 0.537 249 P HA -0.192 nan 4.420 nan 0.000 0.216 249 P C 1.917 179.086 177.300 -0.218 0.000 1.150 249 P CA 1.429 64.413 63.100 -0.193 0.000 0.837 249 P CB -0.125 31.462 31.700 -0.187 0.000 0.786 250 L N -1.708 119.338 121.223 -0.296 0.000 2.089 250 L HA -0.193 4.141 4.340 -0.009 0.000 0.213 250 L C 1.742 178.273 176.870 -0.564 0.000 1.079 250 L CA 2.095 56.720 54.840 -0.357 0.000 0.758 250 L CB -1.074 40.682 42.059 -0.504 0.000 0.891 250 L HN -0.102 nan 8.230 nan 0.000 0.433 251 F N -2.405 117.408 119.950 -0.227 0.000 2.500 251 F HA 0.147 4.669 4.527 -0.010 0.000 0.285 251 F C 2.048 177.667 175.800 -0.301 0.000 1.088 251 F CA 0.198 58.055 58.000 -0.238 0.000 1.432 251 F CB -0.309 38.546 39.000 -0.243 0.000 1.131 251 F HN -0.162 nan 8.300 nan 0.000 0.582 252 L N -0.168 120.872 121.223 -0.304 0.000 2.313 252 L HA -0.091 4.243 4.340 -0.009 0.000 0.214 252 L C 1.792 178.390 176.870 -0.454 0.000 1.119 252 L CA 0.876 55.481 54.840 -0.393 0.000 0.809 252 L CB -0.541 41.149 42.059 -0.614 0.000 0.933 252 L HN 0.193 nan 8.230 nan 0.000 0.449 253 N N 0.004 118.525 118.700 -0.298 0.000 2.142 253 N HA -0.119 4.616 4.740 -0.009 0.000 0.186 253 N C -0.973 174.521 175.510 -0.027 0.000 1.023 253 N CA 1.288 54.344 53.050 0.009 0.000 0.852 253 N CB -0.410 38.165 38.487 0.146 0.000 0.998 253 N HN 0.083 nan 8.380 nan 0.000 0.424 254 P HA -0.102 nan 4.420 nan 0.000 0.214 254 P C 1.119 178.353 177.300 -0.110 0.000 1.163 254 P CA 1.142 64.125 63.100 -0.194 0.000 0.883 254 P CB 0.079 31.571 31.700 -0.346 0.000 0.788 255 I N -2.870 117.621 120.570 -0.132 0.000 2.226 255 I HA -0.256 3.909 4.170 -0.009 0.000 0.245 255 I C 2.054 178.010 176.117 -0.269 0.000 1.100 255 I CA 1.642 62.823 61.300 -0.197 0.000 1.374 255 I CB -0.436 37.410 38.000 -0.257 0.000 1.057 255 I HN -0.054 nan 8.210 nan 0.000 0.413 256 Y N -0.108 120.176 120.300 -0.026 0.000 2.436 256 Y HA 0.110 4.654 4.550 -0.009 0.000 0.288 256 Y C 2.299 178.249 175.900 0.082 0.000 1.112 256 Y CA 0.649 58.780 58.100 0.051 0.000 1.220 256 Y CB 0.125 38.659 38.460 0.124 0.000 1.073 256 Y HN -0.063 nan 8.280 nan 0.000 0.552 257 R N -1.538 119.086 120.500 0.206 0.000 2.419 257 R HA 0.276 4.611 4.340 -0.009 0.000 0.235 257 R C 1.024 177.376 176.300 0.086 0.000 0.899 257 R CA 0.643 56.841 56.100 0.162 0.000 1.048 257 R CB 0.883 31.307 30.300 0.205 0.000 1.182 257 R HN 0.283 nan 8.270 nan 0.000 0.544 258 G N 1.964 110.788 108.800 0.040 0.000 2.136 258 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.242 258 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.242 258 G C -0.450 174.460 174.900 0.016 0.000 0.989 258 G CA 0.522 45.630 45.100 0.014 0.000 0.682 258 G HN 0.375 nan 8.290 nan 0.000 0.522 259 D N -1.978 118.425 120.400 0.004 0.000 2.653 259 D HA 0.513 5.148 4.640 -0.009 0.000 0.258 259 D C -0.369 175.904 176.300 -0.044 0.000 1.252 259 D CA -0.645 53.381 54.000 0.042 0.000 0.777 259 D CB 0.580 41.463 40.800 0.139 0.000 1.339 259 D HN -0.028 nan 8.370 nan 0.000 0.422 260 Y N 0.529 120.898 120.300 0.115 0.000 2.314 260 Y HA 0.322 4.867 4.550 -0.009 0.000 0.334 260 Y C -1.347 174.584 175.900 0.053 0.000 1.266 260 Y CA -1.093 57.025 58.100 0.030 0.000 1.391 260 Y CB 0.088 38.519 38.460 -0.049 0.000 1.306 260 Y HN 0.102 nan 8.280 nan 0.000 0.558 261 P HA -0.049 nan 4.420 nan 0.000 0.269 261 P C 0.549 177.939 177.300 0.149 0.000 1.209 261 P CA 0.022 63.218 63.100 0.161 0.000 0.776 261 P CB 0.726 32.501 31.700 0.126 0.000 0.876 262 E N 1.951 122.227 120.200 0.127 0.000 2.065 262 E HA -0.191 4.154 4.350 -0.009 0.000 0.201 262 E C 1.455 178.120 176.600 0.109 0.000 1.016 262 E CA 1.396 57.860 56.400 0.105 0.000 0.818 262 E CB -0.204 29.550 29.700 0.090 0.000 0.749 262 E HN 0.377 nan 8.360 nan 0.000 0.453 263 L N 0.491 121.798 121.223 0.141 0.000 2.217 263 L HA -0.111 4.224 4.340 -0.009 0.000 0.211 263 L C 2.516 179.552 176.870 0.276 0.000 1.107 263 L CA 0.391 55.352 54.840 0.203 0.000 0.783 263 L CB -0.190 42.033 42.059 0.274 0.000 0.919 263 L HN 0.142 nan 8.230 nan 0.000 0.442 264 V N 0.240 120.281 119.914 0.212 0.000 2.307 264 V HA -0.258 3.857 4.120 -0.009 0.000 0.245 264 V C 2.416 178.530 176.094 0.034 0.000 1.045 264 V CA 1.391 63.808 62.300 0.195 0.000 1.024 264 V CB -0.264 31.655 31.823 0.160 0.000 0.651 264 V HN 0.339 nan 8.190 nan 0.000 0.449 265 L N -0.405 120.819 121.223 0.002 0.000 2.083 265 L HA -0.169 4.165 4.340 -0.009 0.000 0.209 265 L C 2.617 179.418 176.870 -0.116 0.000 1.083 265 L CA 1.497 56.279 54.840 -0.095 0.000 0.752 265 L CB -0.626 41.433 42.059 -0.000 0.000 0.899 265 L HN 0.394 nan 8.230 nan 0.000 0.433 266 E N -0.263 119.922 120.200 -0.026 0.000 2.051 266 E HA -0.257 4.087 4.350 -0.009 0.000 0.192 266 E C 2.059 178.608 176.600 -0.086 0.000 0.991 266 E CA 1.585 57.960 56.400 -0.043 0.000 0.799 266 E CB -0.188 29.519 29.700 0.011 0.000 0.748 266 E HN 0.403 nan 8.360 nan 0.000 0.449 267 F N 0.725 120.557 119.950 -0.197 0.000 2.163 267 F HA 0.002 4.524 4.527 -0.010 0.000 0.297 267 F C 1.793 177.328 175.800 -0.443 0.000 1.094 267 F CA 1.544 59.379 58.000 -0.274 0.000 1.290 267 F CB 0.054 38.930 39.000 -0.206 0.000 1.017 267 F HN -0.103 nan 8.300 nan 0.000 0.483 268 A N -0.717 121.641 122.820 -0.769 0.000 2.545 268 A HA 0.294 4.609 4.320 -0.009 0.000 0.263 268 A C 1.679 178.615 177.584 -1.080 0.000 1.202 268 A CA -0.058 51.212 52.037 -1.278 0.000 0.959 268 A CB -0.410 17.605 19.000 -1.641 0.000 1.124 268 A HN 0.231 nan 8.150 nan 0.000 0.543 269 R N 1.302 121.362 120.500 -0.734 0.000 2.105 269 R HA -0.145 4.190 4.340 -0.009 0.000 0.239 269 R C 1.929 177.910 176.300 -0.532 0.000 1.135 269 R CA 2.349 58.134 56.100 -0.524 0.000 0.967 269 R CB -0.752 29.366 30.300 -0.302 0.000 0.861 269 R HN 0.449 nan 8.270 nan 0.000 0.442 270 E N -0.810 118.962 120.200 -0.713 0.000 2.265 270 E HA -0.171 4.173 4.350 -0.009 0.000 0.196 270 E C 1.256 177.525 176.600 -0.550 0.000 0.996 270 E CA 1.334 57.378 56.400 -0.594 0.000 0.832 270 E CB -0.493 28.781 29.700 -0.710 0.000 0.756 270 E HN 0.696 nan 8.360 nan 0.000 0.491 271 Y N -0.145 119.761 120.300 -0.657 0.000 2.510 271 Y HA 0.437 4.982 4.550 -0.007 0.000 0.273 271 Y C 1.278 176.957 175.900 -0.368 0.000 1.119 271 Y CA -0.607 57.054 58.100 -0.732 0.000 1.286 271 Y CB -0.226 37.690 38.460 -0.906 0.000 1.061 271 Y HN 0.140 nan 8.280 nan 0.000 0.542 272 L N 1.877 122.917 121.223 -0.304 0.000 2.453 272 L HA 0.240 4.574 4.340 -0.009 0.000 0.261 272 L C -1.974 174.839 176.870 -0.094 0.000 1.179 272 L CA -1.980 52.708 54.840 -0.253 0.000 0.813 272 L CB 0.259 42.000 42.059 -0.529 0.000 1.110 272 L HN -0.114 nan 8.230 nan 0.000 0.466 273 P HA -0.012 nan 4.420 nan 0.000 0.269 273 P C 0.262 177.593 177.300 0.052 0.000 1.215 273 P CA -0.097 63.004 63.100 0.002 0.000 0.780 273 P CB 0.600 32.282 31.700 -0.029 0.000 0.898 274 E N 1.666 121.895 120.200 0.048 0.000 2.049 274 E HA -0.243 4.101 4.350 -0.009 0.000 0.198 274 E C 0.053 176.674 176.600 0.036 0.000 1.007 274 E CA 1.588 58.014 56.400 0.043 0.000 0.809 274 E CB -0.194 29.519 29.700 0.022 0.000 0.749 274 E HN 0.446 nan 8.360 nan 0.000 0.450 275 N N -0.102 118.608 118.700 0.018 0.000 2.635 275 N HA 0.082 4.817 4.740 -0.009 0.000 0.307 275 N C -0.073 175.405 175.510 -0.054 0.000 1.433 275 N CA -0.194 52.833 53.050 -0.037 0.000 0.973 275 N CB 0.402 38.873 38.487 -0.025 0.000 1.304 275 N HN 0.308 nan 8.380 nan 0.000 0.507 276 Y N 0.004 120.266 120.300 -0.065 0.000 2.256 276 Y HA -0.071 4.474 4.550 -0.008 0.000 0.288 276 Y C 1.610 177.565 175.900 0.093 0.000 1.155 276 Y CA 1.127 59.150 58.100 -0.128 0.000 1.203 276 Y CB -0.086 38.181 38.460 -0.322 0.000 0.980 276 Y HN -0.056 nan 8.280 nan 0.000 0.530 277 K N 0.443 120.373 120.400 -0.784 0.000 2.209 277 K HA -0.146 4.168 4.320 -0.009 0.000 0.204 277 K C 1.301 177.814 176.600 -0.144 0.000 1.048 277 K CA 1.361 57.343 56.287 -0.508 0.000 0.940 277 K CB -0.164 31.988 32.500 -0.580 0.000 0.729 277 K HN 0.393 nan 8.250 nan 0.000 0.451 278 D N 1.020 121.367 120.400 -0.087 0.000 2.309 278 D HA -0.140 4.495 4.640 -0.009 0.000 0.212 278 D C 0.848 177.171 176.300 0.037 0.000 0.968 278 D CA 1.038 55.028 54.000 -0.017 0.000 0.882 278 D CB -0.039 40.759 40.800 -0.003 0.000 0.918 278 D HN 0.255 nan 8.370 nan 0.000 0.503 279 D N -0.425 120.040 120.400 0.109 0.000 2.354 279 D HA 0.015 4.650 4.640 -0.009 0.000 0.209 279 D C 1.964 178.302 176.300 0.064 0.000 1.015 279 D CA -0.013 54.051 54.000 0.107 0.000 0.867 279 D CB 0.221 41.123 40.800 0.170 0.000 0.933 279 D HN 0.126 nan 8.370 nan 0.000 0.520 280 M N 1.074 120.714 119.600 0.067 0.000 2.213 280 M HA -0.109 4.366 4.480 -0.009 0.000 0.263 280 M C 2.341 178.644 176.300 0.005 0.000 1.062 280 M CA 0.982 56.303 55.300 0.034 0.000 1.105 280 M CB -0.801 31.816 32.600 0.029 0.000 1.385 280 M HN -0.003 nan 8.290 nan 0.000 0.417 281 S N -0.217 115.486 115.700 0.004 0.000 2.383 281 S HA -0.125 4.340 4.470 -0.009 0.000 0.227 281 S C 1.691 176.287 174.600 -0.006 0.000 1.026 281 S CA 1.116 59.315 58.200 -0.001 0.000 0.981 281 S CB -0.509 62.690 63.200 -0.001 0.000 0.818 281 S HN 0.529 nan 8.310 nan 0.000 0.472 282 E N 1.106 121.304 120.200 -0.004 0.000 2.150 282 E HA 0.062 4.407 4.350 -0.009 0.000 0.193 282 E C 1.910 178.500 176.600 -0.015 0.000 0.985 282 E CA 1.054 57.448 56.400 -0.010 0.000 0.814 282 E CB -0.332 29.364 29.700 -0.007 0.000 0.752 282 E HN 0.560 nan 8.360 nan 0.000 0.466 283 I N 1.283 121.845 120.570 -0.013 0.000 2.454 283 I HA -0.256 3.909 4.170 -0.009 0.000 0.254 283 I C 1.852 177.962 176.117 -0.013 0.000 1.156 283 I CA 1.033 62.330 61.300 -0.006 0.000 1.433 283 I CB -0.141 37.845 38.000 -0.024 0.000 1.082 283 I HN 0.104 nan 8.210 nan 0.000 0.432 284 Q N 0.741 120.522 119.800 -0.031 0.000 2.491 284 Q HA -0.087 4.247 4.340 -0.009 0.000 0.214 284 Q C 0.345 176.308 176.000 -0.061 0.000 0.970 284 Q CA -0.029 55.741 55.803 -0.055 0.000 0.960 284 Q CB -0.189 28.530 28.738 -0.031 0.000 0.996 284 Q HN 0.290 nan 8.270 nan 0.000 0.524 285 E N 2.563 122.734 120.200 -0.049 0.000 2.708 285 E HA -0.147 4.197 4.350 -0.009 0.000 0.260 285 E C -0.351 176.207 176.600 -0.070 0.000 0.937 285 E CA 0.515 56.881 56.400 -0.057 0.000 0.953 285 E CB 0.366 30.018 29.700 -0.081 0.000 0.915 285 E HN -0.012 nan 8.360 nan 0.000 0.487 286 K N 5.372 125.742 120.400 -0.050 0.000 2.412 286 K HA 0.141 4.456 4.320 -0.009 0.000 0.281 286 K C 0.003 176.581 176.600 -0.036 0.000 1.027 286 K CA -0.289 55.974 56.287 -0.041 0.000 0.989 286 K CB 0.093 32.597 32.500 0.006 0.000 0.935 286 K HN 0.595 nan 8.250 nan 0.000 0.475 287 I N 0.529 121.073 120.570 -0.045 0.000 2.707 287 I HA 0.300 4.464 4.170 -0.009 0.000 0.309 287 I C -0.077 176.065 176.117 0.042 0.000 1.001 287 I CA -0.870 60.411 61.300 -0.031 0.000 1.129 287 I CB 1.762 39.728 38.000 -0.055 0.000 1.308 287 I HN 0.537 nan 8.210 nan 0.000 0.466 288 D N 2.276 122.703 120.400 0.046 0.000 2.277 288 D HA 0.158 4.792 4.640 -0.009 0.000 0.209 288 D C -0.097 176.408 176.300 0.342 0.000 0.970 288 D CA 1.380 55.500 54.000 0.199 0.000 0.874 288 D CB 0.402 41.364 40.800 0.270 0.000 0.982 288 D HN 0.559 nan 8.370 nan 0.000 0.504 289 F N -1.341 118.706 119.950 0.161 0.000 2.668 289 F HA 0.575 5.096 4.527 -0.010 0.000 0.309 289 F C -1.456 174.457 175.800 0.188 0.000 1.117 289 F CA -1.384 56.743 58.000 0.212 0.000 0.951 289 F CB 1.183 40.393 39.000 0.350 0.000 1.323 289 F HN -0.408 nan 8.300 nan 0.000 0.451 290 V N 1.849 121.967 119.914 0.340 0.000 2.417 290 V HA 0.737 4.852 4.120 -0.009 0.000 0.291 290 V C 0.313 176.638 176.094 0.386 0.000 1.024 290 V CA -0.439 61.999 62.300 0.229 0.000 0.861 290 V CB 1.342 33.308 31.823 0.237 0.000 0.985 290 V HN 1.137 nan 8.190 nan 0.000 0.436 291 G N 5.104 114.048 108.800 0.239 0.000 2.338 291 G HA2 0.651 4.606 3.960 -0.009 0.000 0.298 291 G HA3 0.651 4.606 3.960 -0.009 0.000 0.298 291 G C -0.904 174.101 174.900 0.174 0.000 1.140 291 G CA -0.448 44.803 45.100 0.251 0.000 0.860 291 G HN 0.592 nan 8.290 nan 0.000 0.470 292 L N 2.554 123.910 121.223 0.222 0.000 2.333 292 L HA 0.386 4.720 4.340 -0.009 0.000 0.280 292 L C -0.662 176.331 176.870 0.206 0.000 1.004 292 L CA -1.198 53.792 54.840 0.250 0.000 0.820 292 L CB 1.893 44.115 42.059 0.272 0.000 1.247 292 L HN 0.350 nan 8.230 nan 0.000 0.416 293 N N 2.148 120.965 118.700 0.195 0.000 2.473 293 N HA 0.465 5.199 4.740 -0.009 0.000 0.291 293 N C -1.346 174.294 175.510 0.215 0.000 1.083 293 N CA -0.260 52.871 53.050 0.135 0.000 0.951 293 N CB 1.733 40.297 38.487 0.128 0.000 1.164 293 N HN 0.440 nan 8.380 nan 0.000 0.480 294 Y N 1.190 121.444 120.300 -0.076 0.000 2.441 294 Y HA 0.336 4.884 4.550 -0.004 0.000 0.334 294 Y C -1.058 174.739 175.900 -0.172 0.000 1.061 294 Y CA -0.551 57.556 58.100 0.012 0.000 1.032 294 Y CB 0.805 39.348 38.460 0.138 0.000 1.266 294 Y HN 0.588 nan 8.280 nan 0.000 0.441 295 Y N 1.835 121.644 120.300 -0.817 0.000 2.640 295 Y HA 0.401 4.953 4.550 0.003 0.000 0.274 295 Y C 0.681 176.310 175.900 -0.451 0.000 1.164 295 Y CA 0.472 58.349 58.100 -0.372 0.000 1.189 295 Y CB 1.157 39.526 38.460 -0.151 0.000 1.333 295 Y HN 0.496 nan 8.280 nan 0.000 0.494 296 S N -0.719 114.581 115.700 -0.667 0.000 2.596 296 S HA 0.742 5.207 4.470 -0.009 0.000 0.270 296 S C -0.708 173.755 174.600 -0.227 0.000 1.155 296 S CA -0.236 57.793 58.200 -0.284 0.000 0.827 296 S CB 1.359 64.372 63.200 -0.312 0.000 1.130 296 S HN 0.333 nan 8.310 nan 0.000 0.467 297 G N 1.220 109.916 108.800 -0.174 0.000 2.511 297 G HA2 0.722 4.676 3.960 -0.009 0.000 0.318 297 G HA3 0.722 4.676 3.960 -0.009 0.000 0.318 297 G C -1.684 172.881 174.900 -0.558 0.000 1.210 297 G CA -0.429 44.564 45.100 -0.179 0.000 0.969 297 G HN 0.716 nan 8.290 nan 0.000 0.484 298 H N 0.178 119.203 119.070 -0.075 0.000 2.966 298 H HA 0.243 4.792 4.556 -0.012 0.000 0.347 298 H C -1.189 174.196 175.328 0.095 0.000 1.048 298 H CA -0.580 55.542 56.048 0.123 0.000 1.295 298 H CB 2.407 32.401 29.762 0.388 0.000 1.744 298 H HN 0.392 nan 8.280 nan 0.000 0.513 299 L N 3.476 124.811 121.223 0.187 0.000 2.349 299 L HA 0.368 4.703 4.340 -0.009 0.000 0.275 299 L C -0.700 176.243 176.870 0.121 0.000 1.115 299 L CA -0.063 54.838 54.840 0.102 0.000 0.820 299 L CB 0.719 42.817 42.059 0.065 0.000 1.135 299 L HN 0.365 nan 8.230 nan 0.000 0.445 300 V N 3.641 123.574 119.914 0.033 0.000 3.007 300 V HA 0.937 5.052 4.120 -0.009 0.000 0.311 300 V C -0.201 175.865 176.094 -0.047 0.000 1.120 300 V CA -0.378 61.879 62.300 -0.070 0.000 0.980 300 V CB 1.702 33.436 31.823 -0.148 0.000 1.033 300 V HN 0.877 nan 8.190 nan 0.000 0.429 301 K N 1.967 122.328 120.400 -0.065 0.000 2.532 301 K HA 0.769 5.084 4.320 -0.009 0.000 0.265 301 K C -1.003 175.595 176.600 -0.003 0.000 0.948 301 K CA -0.687 55.599 56.287 -0.002 0.000 0.842 301 K CB 1.468 33.981 32.500 0.022 0.000 1.392 301 K HN 0.744 nan 8.250 nan 0.000 0.436 302 F N 1.807 121.713 119.950 -0.073 0.000 2.595 302 F HA 0.396 4.919 4.527 -0.007 0.000 0.359 302 F C 0.438 176.199 175.800 -0.064 0.000 1.147 302 F CA 1.172 59.123 58.000 -0.081 0.000 1.341 302 F CB 0.734 39.692 39.000 -0.070 0.000 1.104 302 F HN 0.771 nan 8.300 nan 0.000 0.603 303 D N 6.819 126.532 120.400 -1.146 0.000 2.861 303 D HA 0.418 5.052 4.640 -0.009 0.000 0.216 303 D C -3.108 172.559 176.300 -1.056 0.000 1.323 303 D CA -1.506 52.035 54.000 -0.765 0.000 0.917 303 D CB 1.913 42.500 40.800 -0.355 0.000 1.582 303 D HN 0.127 nan 8.370 nan 0.000 0.576 309 K N -1.656 118.539 120.400 -0.342 0.000 3.281 309 K HA -0.151 4.163 4.320 -0.009 0.000 0.295 309 K C -0.137 176.163 176.600 -0.499 0.000 1.233 309 K CA 1.226 57.238 56.287 -0.459 0.000 0.866 309 K CB -2.804 29.475 32.500 -0.368 0.000 1.265 309 K HN 1.482 nan 8.250 nan 0.000 0.482 310 V N 0.397 120.104 119.914 -0.344 0.000 2.686 310 V HA 0.735 4.849 4.120 -0.009 0.000 0.306 310 V C 0.039 175.997 176.094 -0.226 0.000 1.065 310 V CA -0.190 61.940 62.300 -0.284 0.000 0.894 310 V CB 2.273 33.954 31.823 -0.238 0.000 1.004 310 V HN 0.482 nan 8.190 nan 0.000 0.424 311 S N 3.757 119.331 115.700 -0.211 0.000 2.566 311 S HA 0.840 5.304 4.470 -0.009 0.000 0.298 311 S C -0.982 173.534 174.600 -0.141 0.000 1.083 311 S CA -0.584 57.563 58.200 -0.087 0.000 0.978 311 S CB 1.590 64.777 63.200 -0.022 0.000 1.073 311 S HN 0.285 nan 8.310 nan 0.000 0.491 312 F N 1.022 120.997 119.950 0.042 0.000 2.384 312 F HA 0.544 5.071 4.527 0.001 0.000 0.338 312 F C 0.158 176.004 175.800 0.076 0.000 1.103 312 F CA -0.873 57.180 58.000 0.089 0.000 1.157 312 F CB 1.307 40.385 39.000 0.129 0.000 1.167 312 F HN 0.332 nan 8.300 nan 0.000 0.529 313 V N 2.702 122.760 119.914 0.240 0.000 2.357 313 V HA 0.163 4.278 4.120 -0.009 0.000 0.284 313 V C 0.089 176.284 176.094 0.168 0.000 1.018 313 V CA -1.025 61.370 62.300 0.159 0.000 0.841 313 V CB 1.221 33.103 31.823 0.099 0.000 0.991 313 V HN 0.707 nan 8.190 nan 0.000 0.437 314 E N 4.833 125.120 120.200 0.144 0.000 2.415 314 E HA 0.165 4.510 4.350 -0.009 0.000 0.263 314 E C -0.072 176.585 176.600 0.094 0.000 0.995 314 E CA 0.098 56.572 56.400 0.122 0.000 0.915 314 E CB 0.680 30.439 29.700 0.099 0.000 0.951 314 E HN 0.530 nan 8.360 nan 0.000 0.449 315 R N 2.673 123.226 120.500 0.088 0.000 2.893 315 R HA 0.179 4.514 4.340 -0.009 0.000 0.245 315 R C 0.229 176.568 176.300 0.065 0.000 1.192 315 R CA -0.946 55.194 56.100 0.068 0.000 1.077 315 R CB 0.613 30.948 30.300 0.058 0.000 1.253 315 R HN 0.501 nan 8.270 nan 0.000 0.505 316 D N 0.246 120.680 120.400 0.057 0.000 1.865 316 D HA 0.055 4.689 4.640 -0.009 0.000 0.279 316 D C -0.116 176.224 176.300 0.068 0.000 1.015 316 D CA 0.857 54.891 54.000 0.057 0.000 0.925 316 D CB -0.015 40.815 40.800 0.049 0.000 1.252 316 D HN 0.056 nan 8.370 nan 0.000 0.480 317 L N -0.468 120.796 121.223 0.068 0.000 0.922 317 L HA -0.160 4.174 4.340 -0.009 0.000 0.363 317 L C -2.209 174.722 176.870 0.102 0.000 1.004 317 L CA -0.314 54.576 54.840 0.084 0.000 1.212 317 L CB -1.977 40.133 42.059 0.085 0.000 0.106 317 L HN 0.301 nan 8.230 nan 0.000 0.197 318 P HA 0.176 nan 4.420 nan 0.000 0.265 318 P C -0.414 176.995 177.300 0.182 0.000 1.187 318 P CA 0.192 63.383 63.100 0.151 0.000 0.766 318 P CB 0.652 32.454 31.700 0.170 0.000 0.820 319 K N 0.516 121.023 120.400 0.179 0.000 2.395 319 K HA 0.503 4.818 4.320 -0.009 0.000 0.247 319 K C 0.598 177.282 176.600 0.139 0.000 0.973 319 K CA -0.748 55.635 56.287 0.161 0.000 0.828 319 K CB 1.518 34.084 32.500 0.111 0.000 1.272 319 K HN 0.445 nan 8.250 nan 0.000 0.439 320 T N -2.201 112.349 114.554 -0.006 0.000 2.810 320 T HA 0.316 4.661 4.350 -0.009 0.000 0.277 320 T C 1.225 175.738 174.700 -0.311 0.000 0.973 320 T CA -0.234 61.650 62.100 -0.359 0.000 0.949 320 T CB 1.105 69.624 68.868 -0.581 0.000 1.075 320 T HN 0.541 nan 8.240 nan 0.000 0.537 321 A N 0.191 122.739 122.820 -0.453 0.000 2.125 321 A HA 0.049 4.363 4.320 -0.009 0.000 0.219 321 A C 2.202 179.556 177.584 -0.382 0.000 1.156 321 A CA 0.851 52.697 52.037 -0.317 0.000 0.671 321 A CB -0.897 17.929 19.000 -0.291 0.000 0.794 321 A HN 0.754 nan 8.150 nan 0.000 0.459 322 M N -1.528 117.710 119.600 -0.603 0.000 2.562 322 M HA 0.083 4.557 4.480 -0.009 0.000 0.257 322 M C 1.572 177.588 176.300 -0.473 0.000 1.099 322 M CA 0.978 55.802 55.300 -0.794 0.000 1.099 322 M CB -1.147 30.305 32.600 -1.914 0.000 1.427 322 M HN 0.769 nan 8.290 nan 0.000 0.489 323 G N -0.082 108.569 108.800 -0.249 0.000 2.143 323 G HA2 -0.202 3.753 3.960 -0.009 0.000 0.248 323 G HA3 -0.202 3.753 3.960 -0.009 0.000 0.248 323 G C -0.582 174.417 174.900 0.166 0.000 0.991 323 G CA -0.214 44.872 45.100 -0.024 0.000 0.689 323 G HN 0.413 nan 8.290 nan 0.000 0.522 324 W N 1.547 122.839 121.300 -0.013 0.000 2.311 324 W HA 0.549 5.211 4.660 0.004 0.000 0.310 324 W C 0.673 177.201 176.519 0.015 0.000 1.274 324 W CA -1.560 55.783 57.345 -0.002 0.000 1.215 324 W CB 0.237 29.708 29.460 0.020 0.000 1.227 324 W HN 0.250 nan 8.180 nan 0.000 0.523 325 E N 2.981 123.290 120.200 0.182 0.000 2.376 325 E HA 0.117 4.462 4.350 -0.009 0.000 0.266 325 E C -0.034 176.686 176.600 0.200 0.000 1.009 325 E CA -0.095 56.386 56.400 0.136 0.000 0.902 325 E CB 0.907 30.630 29.700 0.039 0.000 0.972 325 E HN 0.225 nan 8.360 nan 0.000 0.439 326 I N 3.841 124.570 120.570 0.265 0.000 2.308 326 I HA 0.059 4.224 4.170 -0.009 0.000 0.293 326 I C -0.464 175.802 176.117 0.249 0.000 1.078 326 I CA -0.307 61.206 61.300 0.355 0.000 1.292 326 I CB 0.395 38.635 38.000 0.401 0.000 1.423 326 I HN 0.219 nan 8.210 nan 0.000 0.493 327 V N 8.691 128.781 119.914 0.293 0.000 2.383 327 V HA 0.178 4.292 4.120 -0.009 0.000 0.264 327 V C -1.769 174.473 176.094 0.246 0.000 1.001 327 V CA -0.967 61.485 62.300 0.255 0.000 0.828 327 V CB 1.136 33.146 31.823 0.311 0.000 1.069 327 V HN 0.530 nan 8.190 nan 0.000 0.451 328 P HA -0.174 nan 4.420 nan 0.000 0.218 328 P C 1.602 178.825 177.300 -0.128 0.000 1.148 328 P CA 1.099 63.930 63.100 -0.449 0.000 0.822 328 P CB 0.286 31.661 31.700 -0.543 0.000 0.784 329 E N -0.117 120.074 120.200 -0.015 0.000 2.472 329 E HA -0.086 4.258 4.350 -0.009 0.000 0.200 329 E C 1.973 178.490 176.600 -0.137 0.000 1.046 329 E CA 1.409 57.807 56.400 -0.004 0.000 0.871 329 E CB -1.460 28.267 29.700 0.046 0.000 0.806 329 E HN 0.208 nan 8.360 nan 0.000 0.533 330 G N 1.952 110.647 108.800 -0.175 0.000 2.418 330 G HA2 -0.219 3.736 3.960 -0.009 0.000 0.217 330 G HA3 -0.219 3.736 3.960 -0.009 0.000 0.217 330 G C 1.618 176.094 174.900 -0.706 0.000 1.158 330 G CA 0.705 45.490 45.100 -0.525 0.000 0.771 330 G HN 0.341 nan 8.290 nan 0.000 0.545 331 I N -0.750 119.411 120.570 -0.681 0.000 2.394 331 I HA -0.097 4.068 4.170 -0.009 0.000 0.251 331 I C 2.409 178.480 176.117 -0.076 0.000 1.136 331 I CA 1.052 62.102 61.300 -0.416 0.000 1.425 331 I CB -0.018 38.006 38.000 0.039 0.000 1.079 331 I HN 0.354 nan 8.210 nan 0.000 0.425 332 Y N 0.117 120.347 120.300 -0.116 0.000 2.163 332 Y HA -0.320 4.224 4.550 -0.010 0.000 0.288 332 Y C 2.238 178.085 175.900 -0.088 0.000 1.136 332 Y CA 1.888 59.948 58.100 -0.066 0.000 1.147 332 Y CB -0.837 37.599 38.460 -0.040 0.000 0.987 332 Y HN 0.334 nan 8.280 nan 0.000 0.509 333 W N 0.720 121.855 121.300 -0.274 0.000 2.335 333 W HA -0.281 4.373 4.660 -0.009 0.000 0.311 333 W C 2.135 178.484 176.519 -0.283 0.000 1.213 333 W CA 2.459 59.579 57.345 -0.376 0.000 1.274 333 W CB -0.571 28.518 29.460 -0.618 0.000 1.148 333 W HN 0.228 nan 8.180 nan 0.000 0.498 334 I N 0.283 120.858 120.570 0.009 0.000 2.394 334 I HA -0.230 3.935 4.170 -0.009 0.000 0.251 334 I C 2.270 178.319 176.117 -0.113 0.000 1.136 334 I CA 1.454 62.787 61.300 0.055 0.000 1.425 334 I CB -0.533 37.647 38.000 0.301 0.000 1.079 334 I HN 0.009 nan 8.210 nan 0.000 0.425 335 L N -0.210 120.910 121.223 -0.172 0.000 2.046 335 L HA -0.202 4.133 4.340 -0.009 0.000 0.208 335 L C 2.509 179.192 176.870 -0.312 0.000 1.077 335 L CA 1.049 55.779 54.840 -0.185 0.000 0.747 335 L CB -0.762 41.221 42.059 -0.126 0.000 0.896 335 L HN 0.079 nan 8.230 nan 0.000 0.432 336 K N 0.204 120.301 120.400 -0.505 0.000 2.026 336 K HA -0.178 4.137 4.320 -0.009 0.000 0.208 336 K C 2.114 178.430 176.600 -0.472 0.000 1.048 336 K CA 1.240 57.203 56.287 -0.540 0.000 0.929 336 K CB -0.304 31.738 32.500 -0.763 0.000 0.713 336 K HN -0.008 nan 8.250 nan 0.000 0.439 337 K N 1.145 121.169 120.400 -0.626 0.000 2.057 337 K HA -0.069 4.246 4.320 -0.009 0.000 0.207 337 K C 2.021 178.495 176.600 -0.210 0.000 1.049 337 K CA 0.781 56.733 56.287 -0.557 0.000 0.931 337 K CB -0.697 31.183 32.500 -1.032 0.000 0.714 337 K HN -0.044 nan 8.250 nan 0.000 0.440 338 V N 0.510 120.299 119.914 -0.208 0.000 2.407 338 V HA -0.262 3.852 4.120 -0.009 0.000 0.248 338 V C 2.279 178.244 176.094 -0.216 0.000 1.055 338 V CA 2.327 64.430 62.300 -0.328 0.000 1.049 338 V CB -0.221 31.255 31.823 -0.579 0.000 0.662 338 V HN 0.398 nan 8.190 nan 0.000 0.455 339 K N -0.319 119.955 120.400 -0.210 0.000 2.026 339 K HA -0.219 4.096 4.320 -0.009 0.000 0.208 339 K C 2.200 178.688 176.600 -0.186 0.000 1.048 339 K CA 2.103 58.283 56.287 -0.179 0.000 0.929 339 K CB -0.621 31.776 32.500 -0.171 0.000 0.713 339 K HN 0.828 nan 8.250 nan 0.000 0.439 340 E N -0.091 119.984 120.200 -0.207 0.000 2.118 340 E HA -0.236 4.109 4.350 -0.009 0.000 0.195 340 E C 1.907 178.369 176.600 -0.231 0.000 0.992 340 E CA 1.965 58.245 56.400 -0.199 0.000 0.804 340 E CB -0.055 29.519 29.700 -0.210 0.000 0.741 340 E HN 0.715 nan 8.360 nan 0.000 0.458 341 E N -1.612 118.414 120.200 -0.291 0.000 2.166 341 E HA -0.053 4.291 4.350 -0.009 0.000 0.192 341 E C 0.861 176.971 176.600 -0.816 0.000 0.967 341 E CA 0.638 56.706 56.400 -0.554 0.000 0.840 341 E CB 0.319 29.668 29.700 -0.585 0.000 0.795 341 E HN 0.360 nan 8.360 nan 0.000 0.470 342 Y N -0.846 119.343 120.300 -0.185 0.000 2.476 342 Y HA 0.211 4.755 4.550 -0.009 0.000 0.261 342 Y C 0.134 175.735 175.900 -0.499 0.000 1.077 342 Y CA -0.624 57.238 58.100 -0.396 0.000 1.240 342 Y CB 0.305 38.489 38.460 -0.460 0.000 1.317 342 Y HN -0.129 nan 8.280 nan 0.000 0.540 343 N N 1.761 120.336 118.700 -0.209 0.000 2.689 343 N HA -0.137 4.597 4.740 -0.009 0.000 0.263 343 N C -2.816 172.599 175.510 -0.158 0.000 0.987 343 N CA 0.116 53.064 53.050 -0.169 0.000 0.782 343 N CB -0.260 38.145 38.487 -0.135 0.000 0.903 343 N HN 0.165 nan 8.380 nan 0.000 0.547 344 P HA 0.115 nan 4.420 nan 0.000 0.271 344 P C -1.753 175.580 177.300 0.054 0.000 1.218 344 P CA -1.073 62.036 63.100 0.015 0.000 0.780 344 P CB 0.637 32.402 31.700 0.108 0.000 0.901 345 P HA -0.072 nan 4.420 nan 0.000 0.217 345 P C 0.089 177.443 177.300 0.090 0.000 1.150 345 P CA 1.515 64.672 63.100 0.094 0.000 0.832 345 P CB 0.522 32.299 31.700 0.129 0.000 0.787 346 E N -1.144 119.143 120.200 0.144 0.000 2.340 346 E HA 0.494 4.839 4.350 -0.009 0.000 0.273 346 E C -1.313 175.380 176.600 0.155 0.000 0.891 346 E CA -0.934 55.532 56.400 0.110 0.000 0.757 346 E CB 3.020 32.818 29.700 0.163 0.000 1.231 346 E HN -0.299 nan 8.360 nan 0.000 0.439 347 V N 2.273 122.198 119.914 0.019 0.000 2.735 347 V HA 0.460 4.575 4.120 -0.009 0.000 0.310 347 V C -1.356 174.685 176.094 -0.088 0.000 1.061 347 V CA -0.845 61.509 62.300 0.090 0.000 0.913 347 V CB 1.222 33.079 31.823 0.057 0.000 1.005 347 V HN 0.583 nan 8.190 nan 0.000 0.428 348 Y N 2.682 123.084 120.300 0.169 0.000 2.446 348 Y HA 0.559 5.104 4.550 -0.009 0.000 0.345 348 Y C 0.095 176.086 175.900 0.152 0.000 0.984 348 Y CA -1.089 57.078 58.100 0.112 0.000 1.058 348 Y CB 1.822 40.305 38.460 0.038 0.000 1.220 348 Y HN 0.353 nan 8.280 nan 0.000 0.455 349 I N 3.322 124.087 120.570 0.325 0.000 2.347 349 I HA 0.028 4.192 4.170 -0.009 0.000 0.294 349 I C 1.080 177.328 176.117 0.218 0.000 1.090 349 I CA 0.196 61.651 61.300 0.259 0.000 1.314 349 I CB 0.340 38.522 38.000 0.303 0.000 1.423 349 I HN 0.810 nan 8.210 nan 0.000 0.503 350 T N 2.248 116.884 114.554 0.137 0.000 3.081 350 T HA 0.213 4.558 4.350 -0.009 0.000 0.255 350 T C 0.568 175.273 174.700 0.007 0.000 1.113 350 T CA 0.164 62.251 62.100 -0.022 0.000 1.082 350 T CB 0.348 69.152 68.868 -0.108 0.000 0.939 350 T HN 0.565 nan 8.240 nan 0.000 0.506 351 E N 0.778 120.994 120.200 0.026 0.000 2.347 351 E HA 0.420 4.765 4.350 -0.009 0.000 0.285 351 E C -1.539 174.956 176.600 -0.175 0.000 0.925 351 E CA -0.682 55.732 56.400 0.023 0.000 0.779 351 E CB 1.816 31.541 29.700 0.041 0.000 1.233 351 E HN 0.226 nan 8.360 nan 0.000 0.414 352 N N 1.933 120.526 118.700 -0.178 0.000 2.521 352 N HA 0.574 5.309 4.740 -0.009 0.000 0.269 352 N C -1.194 174.359 175.510 0.071 0.000 1.079 352 N CA -0.149 52.778 53.050 -0.205 0.000 0.980 352 N CB 2.129 40.635 38.487 0.032 0.000 1.667 352 N HN 0.662 nan 8.380 nan 0.000 0.498 353 G N 0.813 109.705 108.800 0.154 0.000 2.321 353 G HA2 0.678 4.633 3.960 -0.009 0.000 0.296 353 G HA3 0.678 4.633 3.960 -0.009 0.000 0.296 353 G C -2.143 172.824 174.900 0.112 0.000 1.287 353 G CA 0.004 45.274 45.100 0.284 0.000 0.846 353 G HN 0.768 nan 8.290 nan 0.000 0.508 354 A N -1.455 121.387 122.820 0.036 0.000 2.574 354 A HA 0.983 5.297 4.320 -0.009 0.000 0.297 354 A C -0.311 176.793 177.584 -0.799 0.000 1.062 354 A CA 0.370 52.127 52.037 -0.465 0.000 0.686 354 A CB 1.287 19.683 19.000 -1.006 0.000 1.285 354 A HN 2.458 nan 8.150 nan 0.000 0.403 355 A N 1.117 123.091 122.820 -1.409 0.000 2.290 355 A HA 0.845 5.160 4.320 -0.009 0.000 0.310 355 A C -1.020 175.936 177.584 -1.046 0.000 1.202 355 A CA -0.105 51.141 52.037 -1.318 0.000 0.837 355 A CB -0.086 18.000 19.000 -1.524 0.000 1.139 355 A HN 0.831 nan 8.150 nan 0.000 0.509 356 F N 0.000 119.763 119.950 -0.313 0.000 2.613 356 F HA 0.315 4.840 4.527 -0.003 0.000 0.314 356 F C -0.112 175.617 175.800 -0.117 0.000 1.075 356 F CA -0.878 57.017 58.000 -0.174 0.000 0.945 356 F CB 1.889 40.825 39.000 -0.107 0.000 1.310 356 F HN 0.530 nan 8.300 nan 0.000 0.467 357 D N 2.134 122.619 120.400 0.143 0.000 2.545 357 D HA 0.049 4.684 4.640 -0.009 0.000 0.227 357 D C -0.631 175.730 176.300 0.102 0.000 1.150 357 D CA 0.174 54.224 54.000 0.084 0.000 1.046 357 D CB -0.133 40.702 40.800 0.060 0.000 1.098 357 D HN 0.364 nan 8.370 nan 0.000 0.502 358 D N 0.996 121.474 120.400 0.129 0.000 2.399 358 D HA 0.117 4.752 4.640 -0.009 0.000 0.241 358 D C 0.735 177.105 176.300 0.116 0.000 1.133 358 D CA 0.087 54.166 54.000 0.131 0.000 0.890 358 D CB 1.970 42.898 40.800 0.214 0.000 1.201 358 D HN 0.086 nan 8.370 nan 0.000 0.432 359 V N -1.513 118.402 119.914 0.001 0.000 2.841 359 V HA 0.383 4.497 4.120 -0.009 0.000 0.310 359 V C -0.112 175.849 176.094 -0.221 0.000 1.090 359 V CA -1.152 61.100 62.300 -0.080 0.000 0.930 359 V CB 1.659 33.465 31.823 -0.027 0.000 1.014 359 V HN 0.220 nan 8.190 nan 0.000 0.425 360 V N 3.287 122.987 119.914 -0.358 0.000 2.446 360 V HA 0.252 4.366 4.120 -0.009 0.000 0.276 360 V C 1.037 177.028 176.094 -0.171 0.000 1.030 360 V CA 0.430 62.526 62.300 -0.340 0.000 1.033 360 V CB 0.325 31.912 31.823 -0.393 0.000 0.993 360 V HN 1.043 nan 8.190 nan 0.000 0.477 361 S N 3.907 119.530 115.700 -0.129 0.000 2.606 361 S HA 0.074 4.538 4.470 -0.009 0.000 0.257 361 S C 1.440 176.017 174.600 -0.037 0.000 1.327 361 S CA -0.574 57.606 58.200 -0.035 0.000 0.984 361 S CB 0.508 63.750 63.200 0.070 0.000 0.941 361 S HN 0.863 nan 8.310 nan 0.000 0.576 362 E N 1.396 121.592 120.200 -0.007 0.000 2.204 362 E HA -0.201 4.144 4.350 -0.009 0.000 0.195 362 E C 0.891 177.487 176.600 -0.007 0.000 0.990 362 E CA 1.188 57.582 56.400 -0.010 0.000 0.821 362 E CB -0.426 29.273 29.700 -0.003 0.000 0.750 362 E HN 0.726 nan 8.360 nan 0.000 0.477 363 D N 0.458 120.868 120.400 0.016 0.000 2.378 363 D HA -0.016 4.619 4.640 -0.009 0.000 0.227 363 D C 1.344 177.637 176.300 -0.011 0.000 1.012 363 D CA 0.803 54.817 54.000 0.023 0.000 0.905 363 D CB -0.124 40.724 40.800 0.081 0.000 0.895 363 D HN 0.281 nan 8.370 nan 0.000 0.532 364 G N 0.376 109.147 108.800 -0.050 0.000 2.148 364 G HA2 -0.291 3.664 3.960 -0.009 0.000 0.254 364 G HA3 -0.291 3.664 3.960 -0.009 0.000 0.254 364 G C 0.166 174.992 174.900 -0.123 0.000 0.981 364 G CA 0.192 45.243 45.100 -0.081 0.000 0.670 364 G HN 0.523 nan 8.290 nan 0.000 0.528 365 R N -0.531 119.859 120.500 -0.184 0.000 2.720 365 R HA 0.702 5.037 4.340 -0.009 0.000 0.272 365 R C -0.668 175.354 176.300 -0.464 0.000 0.991 365 R CA -0.844 55.069 56.100 -0.312 0.000 1.010 365 R CB 1.783 31.846 30.300 -0.395 0.000 1.141 365 R HN 0.196 nan 8.270 nan 0.000 0.494 366 V N 3.029 122.704 119.914 -0.399 0.000 2.313 366 V HA 0.153 4.268 4.120 -0.009 0.000 0.278 366 V C -0.061 175.870 176.094 -0.270 0.000 1.017 366 V CA -0.678 61.434 62.300 -0.314 0.000 0.823 366 V CB 0.701 32.407 31.823 -0.195 0.000 1.010 366 V HN 0.586 nan 8.190 nan 0.000 0.443 367 H N 4.346 123.399 119.070 -0.028 0.000 2.745 367 H HA 0.164 4.715 4.556 -0.009 0.000 0.235 367 H C 0.130 175.429 175.328 -0.048 0.000 1.815 367 H CA -0.451 55.584 56.048 -0.022 0.000 1.321 367 H CB 0.104 29.849 29.762 -0.028 0.000 1.716 367 H HN 0.746 nan 8.280 nan 0.000 0.546 368 D N 1.138 121.554 120.400 0.028 0.000 2.896 368 D HA -0.049 4.585 4.640 -0.009 0.000 0.240 368 D C 1.267 177.510 176.300 -0.095 0.000 1.193 368 D CA -0.442 53.534 54.000 -0.040 0.000 0.983 368 D CB 0.656 41.453 40.800 -0.005 0.000 1.074 368 D HN 0.166 nan 8.370 nan 0.000 0.496 369 Q N 2.036 121.777 119.800 -0.099 0.000 2.135 369 Q HA -0.255 4.080 4.340 -0.009 0.000 0.204 369 Q C 1.430 177.300 176.000 -0.216 0.000 0.981 369 Q CA 1.994 57.714 55.803 -0.137 0.000 0.856 369 Q CB -0.270 28.404 28.738 -0.106 0.000 0.902 369 Q HN 0.523 nan 8.270 nan 0.000 0.425 370 N N -0.119 118.373 118.700 -0.347 0.000 2.104 370 N HA -0.233 4.502 4.740 -0.009 0.000 0.190 370 N C 1.665 176.934 175.510 -0.402 0.000 1.024 370 N CA 1.844 54.546 53.050 -0.580 0.000 0.853 370 N CB -0.674 37.074 38.487 -1.232 0.000 1.008 370 N HN 0.302 nan 8.380 nan 0.000 0.424 371 R N 0.230 120.582 120.500 -0.246 0.000 2.092 371 R HA 0.161 4.495 4.340 -0.009 0.000 0.231 371 R C 2.225 178.549 176.300 0.040 0.000 1.119 371 R CA 0.790 56.974 56.100 0.140 0.000 0.970 371 R CB -0.205 30.201 30.300 0.176 0.000 0.864 371 R HN 0.240 nan 8.270 nan 0.000 0.440 372 I N 1.081 121.545 120.570 -0.176 0.000 2.163 372 I HA -0.315 3.849 4.170 -0.009 0.000 0.243 372 I C 1.589 177.416 176.117 -0.483 0.000 1.085 372 I CA 1.421 62.393 61.300 -0.548 0.000 1.347 372 I CB -0.310 37.314 38.000 -0.626 0.000 1.044 372 I HN 0.196 nan 8.210 nan 0.000 0.408 373 D N -0.106 120.168 120.400 -0.209 0.000 2.117 373 D HA -0.226 4.409 4.640 -0.009 0.000 0.197 373 D C 1.916 178.278 176.300 0.102 0.000 0.987 373 D CA 1.296 55.250 54.000 -0.077 0.000 0.829 373 D CB -0.455 40.327 40.800 -0.030 0.000 0.961 373 D HN 0.338 nan 8.370 nan 0.000 0.460 374 Y N 1.576 121.953 120.300 0.127 0.000 2.097 374 Y HA -0.201 4.346 4.550 -0.004 0.000 0.282 374 Y C 2.239 178.397 175.900 0.431 0.000 1.152 374 Y CA 1.464 59.773 58.100 0.348 0.000 1.136 374 Y CB -0.520 38.192 38.460 0.420 0.000 0.975 374 Y HN -0.093 nan 8.280 nan 0.000 0.498 375 L N 0.168 121.719 121.223 0.547 0.000 2.017 375 L HA -0.256 4.079 4.340 -0.009 0.000 0.208 375 L C 2.663 179.817 176.870 0.474 0.000 1.073 375 L CA 1.929 57.095 54.840 0.545 0.000 0.745 375 L CB -0.690 41.657 42.059 0.481 0.000 0.894 375 L HN 0.154 nan 8.230 nan 0.000 0.432 376 K N 0.254 120.782 120.400 0.214 0.000 2.032 376 K HA -0.238 4.076 4.320 -0.009 0.000 0.209 376 K C 2.160 178.916 176.600 0.261 0.000 1.048 376 K CA 1.596 58.090 56.287 0.345 0.000 0.927 376 K CB -0.158 32.426 32.500 0.141 0.000 0.712 376 K HN 0.297 nan 8.250 nan 0.000 0.441 377 A N 0.507 123.418 122.820 0.151 0.000 1.908 377 A HA -0.211 4.104 4.320 -0.009 0.000 0.218 377 A C 1.725 179.321 177.584 0.020 0.000 1.181 377 A CA 1.902 53.961 52.037 0.036 0.000 0.627 377 A CB -0.779 18.169 19.000 -0.087 0.000 0.818 377 A HN 0.454 nan 8.150 nan 0.000 0.445 378 H N -0.796 118.357 119.070 0.139 0.000 2.372 378 H HA 0.157 4.709 4.556 -0.007 0.000 0.301 378 H C 1.884 177.380 175.328 0.279 0.000 1.065 378 H CA 1.362 57.535 56.048 0.208 0.000 1.364 378 H CB -0.145 29.775 29.762 0.264 0.000 1.406 378 H HN 0.424 nan 8.280 nan 0.000 0.521 379 I N 0.181 120.977 120.570 0.377 0.000 2.335 379 I HA -0.206 3.958 4.170 -0.009 0.000 0.251 379 I C 2.566 178.938 176.117 0.425 0.000 1.129 379 I CA 1.227 62.690 61.300 0.271 0.000 1.402 379 I CB -0.384 37.734 38.000 0.197 0.000 1.069 379 I HN 0.381 nan 8.210 nan 0.000 0.424 380 G N -0.059 108.933 108.800 0.320 0.000 2.402 380 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.216 380 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.216 380 G C 1.579 176.662 174.900 0.306 0.000 1.162 380 G CA 0.261 45.525 45.100 0.274 0.000 0.777 380 G HN 0.267 nan 8.290 nan 0.000 0.539 381 Q N 0.481 120.420 119.800 0.232 0.000 2.119 381 Q HA 0.024 4.359 4.340 -0.009 0.000 0.201 381 Q C 2.942 179.116 176.000 0.290 0.000 0.972 381 Q CA 1.323 57.251 55.803 0.209 0.000 0.847 381 Q CB -0.572 28.248 28.738 0.138 0.000 0.903 381 Q HN 0.455 nan 8.270 nan 0.000 0.433 382 A N -0.151 122.868 122.820 0.331 0.000 1.898 382 A HA -0.174 4.140 4.320 -0.009 0.000 0.216 382 A C 1.866 179.575 177.584 0.209 0.000 1.181 382 A CA 1.138 53.369 52.037 0.323 0.000 0.620 382 A CB -1.039 18.231 19.000 0.451 0.000 0.819 382 A HN 0.518 nan 8.150 nan 0.000 0.442 383 W N 1.026 122.333 121.300 0.013 0.000 2.318 383 W HA -0.260 4.394 4.660 -0.010 0.000 0.313 383 W C 2.233 178.613 176.519 -0.232 0.000 1.221 383 W CA 2.474 59.563 57.345 -0.427 0.000 1.266 383 W CB -0.136 29.115 29.460 -0.349 0.000 1.150 383 W HN 0.313 nan 8.180 nan 0.000 0.496 384 K N -0.012 120.427 120.400 0.064 0.000 2.032 384 K HA -0.225 4.090 4.320 -0.009 0.000 0.209 384 K C 2.197 178.769 176.600 -0.047 0.000 1.048 384 K CA 2.022 58.283 56.287 -0.043 0.000 0.927 384 K CB -0.636 31.924 32.500 0.101 0.000 0.712 384 K HN 0.145 nan 8.250 nan 0.000 0.441 385 A N 1.327 124.206 122.820 0.097 0.000 1.940 385 A HA -0.162 4.153 4.320 -0.009 0.000 0.219 385 A C 2.092 179.579 177.584 -0.162 0.000 1.176 385 A CA 1.592 53.615 52.037 -0.024 0.000 0.631 385 A CB -0.612 18.351 19.000 -0.061 0.000 0.814 385 A HN 0.376 nan 8.150 nan 0.000 0.446 386 I N -0.414 120.002 120.570 -0.256 0.000 2.179 386 I HA -0.266 3.899 4.170 -0.009 0.000 0.242 386 I C 2.446 178.320 176.117 -0.406 0.000 1.088 386 I CA 1.264 62.358 61.300 -0.345 0.000 1.357 386 I CB -0.488 37.211 38.000 -0.501 0.000 1.051 386 I HN 0.357 nan 8.210 nan 0.000 0.409 387 Q N 0.878 120.329 119.800 -0.581 0.000 2.226 387 Q HA -0.158 4.176 4.340 -0.009 0.000 0.204 387 Q C 1.118 176.945 176.000 -0.289 0.000 0.975 387 Q CA 1.206 56.693 55.803 -0.527 0.000 0.866 387 Q CB -0.398 27.891 28.738 -0.748 0.000 0.915 387 Q HN 0.628 nan 8.270 nan 0.000 0.440 388 E N -0.673 119.400 120.200 -0.211 0.000 2.437 388 E HA 0.308 4.652 4.350 -0.009 0.000 0.195 388 E C 0.458 176.979 176.600 -0.131 0.000 1.029 388 E CA 0.240 56.564 56.400 -0.127 0.000 0.948 388 E CB 0.384 30.056 29.700 -0.046 0.000 1.082 388 E HN 0.408 nan 8.360 nan 0.000 0.456 389 G N 0.664 109.374 108.800 -0.150 0.000 2.195 389 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.224 389 G HA3 -0.269 3.686 3.960 -0.009 0.000 0.224 389 G C 0.455 175.282 174.900 -0.121 0.000 0.990 389 G CA -0.143 44.882 45.100 -0.126 0.000 0.639 389 G HN 0.195 nan 8.290 nan 0.000 0.514 390 V N 3.106 122.938 119.914 -0.137 0.000 2.529 390 V HA 0.313 4.428 4.120 -0.009 0.000 0.292 390 V C -0.819 175.222 176.094 -0.088 0.000 1.028 390 V CA -0.231 61.998 62.300 -0.119 0.000 1.074 390 V CB 1.101 32.846 31.823 -0.131 0.000 0.958 390 V HN 0.259 nan 8.190 nan 0.000 0.481 391 P HA 0.087 nan 4.420 nan 0.000 0.238 391 P C -0.333 176.936 177.300 -0.052 0.000 1.714 391 P CA -0.361 62.709 63.100 -0.050 0.000 0.908 391 P CB 0.046 31.725 31.700 -0.035 0.000 1.893 392 L N 1.789 123.001 121.223 -0.017 0.000 2.456 392 L HA 0.072 4.407 4.340 -0.009 0.000 0.277 392 L C 1.229 178.136 176.870 0.062 0.000 1.124 392 L CA 0.706 55.566 54.840 0.033 0.000 0.880 392 L CB 0.290 42.458 42.059 0.181 0.000 1.192 392 L HN -0.089 nan 8.230 nan 0.000 0.463 393 K N 3.857 124.066 120.400 -0.318 0.000 2.367 393 K HA 0.451 4.765 4.320 -0.009 0.000 0.194 393 K C 0.505 176.623 176.600 -0.803 0.000 1.027 393 K CA 0.435 56.461 56.287 -0.435 0.000 1.075 393 K CB 0.770 32.915 32.500 -0.591 0.000 0.845 393 K HN 0.725 nan 8.250 nan 0.000 0.529 394 G N 0.367 108.645 108.800 -0.870 0.000 2.523 394 G HA2 0.404 4.359 3.960 -0.009 0.000 0.291 394 G HA3 0.404 4.359 3.960 -0.009 0.000 0.291 394 G C -2.338 172.364 174.900 -0.330 0.000 1.450 394 G CA -0.641 43.894 45.100 -0.941 0.000 0.790 394 G HN 0.025 nan 8.290 nan 0.000 0.496 395 Y N 0.063 120.054 120.300 -0.517 0.000 2.358 395 Y HA 0.711 5.256 4.550 -0.008 0.000 0.324 395 Y C -2.068 173.809 175.900 -0.039 0.000 1.123 395 Y CA -1.515 56.571 58.100 -0.025 0.000 1.067 395 Y CB 1.504 40.055 38.460 0.153 0.000 1.230 395 Y HN 0.466 nan 8.280 nan 0.000 0.429 396 F N 5.636 125.403 119.950 -0.304 0.000 2.467 396 F HA 0.576 5.098 4.527 -0.009 0.000 0.336 396 F C -0.461 175.175 175.800 -0.273 0.000 1.123 396 F CA -1.124 56.784 58.000 -0.153 0.000 0.964 396 F CB 1.747 40.680 39.000 -0.111 0.000 1.136 396 F HN 0.222 nan 8.300 nan 0.000 0.447 397 V N 3.765 123.687 119.914 0.012 0.000 2.488 397 V HA -0.018 4.096 4.120 -0.009 0.000 0.277 397 V C -0.335 175.842 176.094 0.137 0.000 1.046 397 V CA -0.668 61.620 62.300 -0.020 0.000 0.986 397 V CB 0.846 32.547 31.823 -0.203 0.000 0.989 397 V HN 0.734 nan 8.190 nan 0.000 0.475 398 W N 5.897 127.220 121.300 0.039 0.000 2.342 398 W HA 0.571 5.218 4.660 -0.021 0.000 0.310 398 W C -0.098 176.519 176.519 0.163 0.000 1.128 398 W CA -0.019 57.379 57.345 0.089 0.000 1.322 398 W CB 1.472 30.995 29.460 0.105 0.000 1.251 398 W HN 0.624 nan 8.180 nan 0.000 0.439 399 S N 4.382 119.919 115.700 -0.271 0.000 2.627 399 S HA 0.277 4.742 4.470 -0.009 0.000 0.283 399 S C 0.354 174.778 174.600 -0.294 0.000 1.127 399 S CA -0.716 57.078 58.200 -0.678 0.000 0.863 399 S CB 1.489 63.870 63.200 -1.365 0.000 1.121 399 S HN 0.520 nan 8.310 nan 0.000 0.479 400 L N 2.714 123.794 121.223 -0.239 0.000 2.013 400 L HA 0.279 4.614 4.340 -0.009 0.000 0.212 400 L C -0.106 176.680 176.870 -0.140 0.000 1.073 400 L CA 2.022 56.787 54.840 -0.124 0.000 0.753 400 L CB -0.430 41.576 42.059 -0.088 0.000 0.890 400 L HN 0.644 nan 8.230 nan 0.000 0.432 401 L N -0.427 120.679 121.223 -0.194 0.000 2.370 401 L HA 0.374 4.709 4.340 -0.009 0.000 0.266 401 L C -0.598 176.186 176.870 -0.143 0.000 1.002 401 L CA -1.249 53.502 54.840 -0.148 0.000 0.818 401 L CB 1.396 43.384 42.059 -0.117 0.000 1.325 401 L HN -0.149 nan 8.230 nan 0.000 0.418 402 D N 2.714 123.046 120.400 -0.114 0.000 2.472 402 D HA 0.121 4.756 4.640 -0.009 0.000 0.237 402 D C -0.415 175.934 176.300 0.082 0.000 1.141 402 D CA 0.624 54.600 54.000 -0.040 0.000 0.875 402 D CB 0.458 41.158 40.800 -0.166 0.000 1.192 402 D HN 0.689 nan 8.370 nan 0.000 0.450 403 N N -0.121 118.691 118.700 0.186 0.000 3.364 403 N HA 0.159 4.894 4.740 -0.009 0.000 0.294 403 N C -1.110 174.484 175.510 0.141 0.000 1.562 403 N CA -0.807 52.379 53.050 0.227 0.000 0.862 403 N CB 0.603 39.102 38.487 0.021 0.000 1.691 403 N HN 0.233 nan 8.380 nan 0.000 0.572 404 F N 1.534 121.347 119.950 -0.229 0.000 2.487 404 F HA 0.149 4.711 4.527 0.058 0.000 0.364 404 F C 0.704 176.102 175.800 -0.670 0.000 1.126 404 F CA -0.153 57.396 58.000 -0.751 0.000 1.135 404 F CB 0.431 38.970 39.000 -0.768 0.000 1.127 404 F HN 0.576 nan 8.300 nan 0.000 0.559 405 E N 7.424 127.122 120.200 -0.837 0.000 2.325 405 E HA 0.183 4.528 4.350 -0.009 0.000 0.295 405 E C -0.265 175.976 176.600 -0.599 0.000 1.461 405 E CA -0.141 55.922 56.400 -0.561 0.000 1.698 405 E CB -0.487 29.144 29.700 -0.115 0.000 1.496 405 E HN 0.745 nan 8.360 nan 0.000 0.474 406 W N 0.800 121.614 121.300 -0.811 0.000 2.152 406 W HA -0.467 4.174 4.660 -0.032 0.000 0.285 406 W C 1.700 178.032 176.519 -0.311 0.000 1.275 406 W CA 0.825 57.821 57.345 -0.583 0.000 1.220 406 W CB -1.660 27.629 29.460 -0.284 0.000 0.889 406 W HN 0.319 nan 8.180 nan 0.000 0.529 407 A N 0.169 123.277 122.820 0.481 0.000 2.209 407 A HA -0.063 4.252 4.320 -0.009 0.000 0.212 407 A C 1.540 179.203 177.584 0.130 0.000 1.158 407 A CA 1.695 53.988 52.037 0.427 0.000 0.742 407 A CB -0.517 18.823 19.000 0.566 0.000 0.790 407 A HN 0.451 nan 8.150 nan 0.000 0.472 408 E N -0.443 119.755 120.200 -0.004 0.000 2.435 408 E HA 0.194 4.539 4.350 -0.009 0.000 0.195 408 E C 1.478 177.932 176.600 -0.243 0.000 1.029 408 E CA 0.597 56.944 56.400 -0.088 0.000 0.865 408 E CB -0.371 29.288 29.700 -0.068 0.000 0.833 408 E HN 0.630 nan 8.360 nan 0.000 0.510 409 G N 1.252 109.727 108.800 -0.542 0.000 2.564 409 G HA2 -0.355 3.600 3.960 -0.009 0.000 0.273 409 G HA3 -0.355 3.600 3.960 -0.009 0.000 0.273 409 G C 0.392 174.861 174.900 -0.719 0.000 1.242 409 G CA 0.432 45.080 45.100 -0.753 0.000 0.951 409 G HN 0.306 nan 8.290 nan 0.000 0.564 410 Y N 1.641 121.821 120.300 -0.200 0.000 2.529 410 Y HA 0.209 4.768 4.550 0.015 0.000 0.290 410 Y C 2.998 178.847 175.900 -0.084 0.000 1.177 410 Y CA 1.334 59.322 58.100 -0.187 0.000 1.305 410 Y CB -0.040 38.182 38.460 -0.397 0.000 1.047 410 Y HN 0.627 nan 8.280 nan 0.000 0.522 411 S N -0.828 114.867 115.700 -0.008 0.000 2.507 411 S HA -0.026 4.438 4.470 -0.009 0.000 0.235 411 S C 0.500 175.076 174.600 -0.039 0.000 0.988 411 S CA 0.341 58.539 58.200 -0.003 0.000 0.944 411 S CB -0.105 63.080 63.200 -0.026 0.000 0.762 411 S HN -0.038 nan 8.310 nan 0.000 0.526 412 K N 2.205 122.569 120.400 -0.059 0.000 2.425 412 K HA 0.401 4.715 4.320 -0.009 0.000 0.259 412 K C -0.923 175.651 176.600 -0.044 0.000 0.978 412 K CA -0.151 56.070 56.287 -0.111 0.000 0.883 412 K CB 1.474 33.901 32.500 -0.123 0.000 1.110 412 K HN 0.318 nan 8.250 nan 0.000 0.436 413 R N 2.634 123.065 120.500 -0.115 0.000 2.198 413 R HA 0.325 4.659 4.340 -0.009 0.000 0.339 413 R C 0.236 176.446 176.300 -0.150 0.000 1.020 413 R CA -0.222 55.847 56.100 -0.051 0.000 0.864 413 R CB 0.399 30.676 30.300 -0.039 0.000 1.105 413 R HN 0.474 nan 8.270 nan 0.000 0.463 414 F N 0.430 120.372 119.950 -0.014 0.000 2.721 414 F HA 0.214 4.725 4.527 -0.026 0.000 0.301 414 F C 1.698 177.473 175.800 -0.042 0.000 1.096 414 F CA -0.270 57.740 58.000 0.017 0.000 1.308 414 F CB 0.722 39.828 39.000 0.176 0.000 1.086 414 F HN 0.625 nan 8.300 nan 0.000 0.587 415 G N 1.056 109.895 108.800 0.065 0.000 2.544 415 G HA2 0.245 4.200 3.960 -0.009 0.000 0.242 415 G HA3 0.245 4.200 3.960 -0.009 0.000 0.242 415 G C 1.010 175.917 174.900 0.012 0.000 1.247 415 G CA -0.348 44.740 45.100 -0.021 0.000 0.840 415 G HN 0.432 nan 8.290 nan 0.000 0.578 416 I N -1.343 119.221 120.570 -0.009 0.000 3.793 416 I HA 0.301 4.466 4.170 -0.009 0.000 0.315 416 I C -0.390 175.709 176.117 -0.031 0.000 1.275 416 I CA -0.118 61.188 61.300 0.009 0.000 1.214 416 I CB 0.158 38.175 38.000 0.029 0.000 1.018 416 I HN -0.000 nan 8.210 nan 0.000 0.439 417 V N 1.363 121.250 119.914 -0.044 0.000 2.487 417 V HA 0.291 4.405 4.120 -0.009 0.000 0.298 417 V C -0.771 175.307 176.094 -0.028 0.000 1.028 417 V CA -0.703 61.566 62.300 -0.052 0.000 0.860 417 V CB 1.403 33.181 31.823 -0.076 0.000 0.991 417 V HN 0.197 nan 8.190 nan 0.000 0.427 418 Y N 4.717 124.944 120.300 -0.122 0.000 2.359 418 Y HA 0.495 5.043 4.550 -0.004 0.000 0.330 418 Y C -0.097 175.690 175.900 -0.188 0.000 1.143 418 Y CA 0.090 58.109 58.100 -0.136 0.000 1.318 418 Y CB 1.232 39.619 38.460 -0.120 0.000 1.234 418 Y HN 0.413 nan 8.280 nan 0.000 0.522 419 V N 6.520 125.991 119.914 -0.739 0.000 2.378 419 V HA 0.139 4.254 4.120 -0.009 0.000 0.288 419 V C -0.624 174.918 176.094 -0.920 0.000 1.016 419 V CA -1.049 60.837 62.300 -0.690 0.000 0.840 419 V CB 1.433 32.813 31.823 -0.738 0.000 0.994 419 V HN 0.704 nan 8.190 nan 0.000 0.431 420 D N 3.579 123.778 120.400 -0.335 0.000 2.393 420 D HA 0.159 4.793 4.640 -0.009 0.000 0.232 420 D C 0.445 176.610 176.300 -0.225 0.000 1.192 420 D CA -0.041 53.870 54.000 -0.149 0.000 0.882 420 D CB 0.864 41.705 40.800 0.069 0.000 1.038 420 D HN 0.495 nan 8.370 nan 0.000 0.499 421 Y N 1.631 121.869 120.300 -0.104 0.000 2.293 421 Y HA -0.195 4.359 4.550 0.006 0.000 0.291 421 Y C 2.698 178.537 175.900 -0.102 0.000 1.137 421 Y CA 1.157 59.167 58.100 -0.149 0.000 1.202 421 Y CB -0.442 37.871 38.460 -0.245 0.000 0.990 421 Y HN 0.460 nan 8.280 nan 0.000 0.537 422 S N -1.016 114.727 115.700 0.072 0.000 2.399 422 S HA -0.171 4.294 4.470 -0.009 0.000 0.231 422 S C 1.820 176.429 174.600 0.015 0.000 1.022 422 S CA 1.708 59.929 58.200 0.035 0.000 0.983 422 S CB -0.846 62.374 63.200 0.033 0.000 0.803 422 S HN 0.553 nan 8.310 nan 0.000 0.480 423 T N -3.888 110.668 114.554 0.004 0.000 2.959 423 T HA 0.276 4.620 4.350 -0.009 0.000 0.254 423 T C 0.534 175.223 174.700 -0.019 0.000 1.003 423 T CA 0.285 62.381 62.100 -0.007 0.000 0.950 423 T CB 0.022 68.885 68.868 -0.009 0.000 1.090 423 T HN 0.208 nan 8.240 nan 0.000 0.503 424 Q N 0.140 119.920 119.800 -0.033 0.000 2.460 424 Q HA -0.153 4.182 4.340 -0.009 0.000 0.248 424 Q C -0.028 175.934 176.000 -0.064 0.000 0.847 424 Q CA 0.810 56.582 55.803 -0.053 0.000 1.214 424 Q CB -1.859 26.866 28.738 -0.021 0.000 1.523 424 Q HN 0.753 nan 8.270 nan 0.000 0.602 425 K N 1.242 121.610 120.400 -0.053 0.000 2.401 425 K HA 0.197 4.511 4.320 -0.009 0.000 0.278 425 K C -0.133 176.442 176.600 -0.042 0.000 1.018 425 K CA 0.057 56.321 56.287 -0.038 0.000 0.981 425 K CB 0.513 33.003 32.500 -0.016 0.000 0.933 425 K HN -0.079 nan 8.250 nan 0.000 0.477 426 R N 3.744 124.221 120.500 -0.040 0.000 2.312 426 R HA 0.418 4.753 4.340 -0.009 0.000 0.311 426 R C -0.677 175.616 176.300 -0.012 0.000 1.004 426 R CA -0.224 55.854 56.100 -0.036 0.000 0.902 426 R CB 0.837 31.105 30.300 -0.054 0.000 1.073 426 R HN 0.521 nan 8.270 nan 0.000 0.457 427 I N 3.139 123.720 120.570 0.018 0.000 2.448 427 I HA 0.215 4.380 4.170 -0.009 0.000 0.281 427 I C -0.514 175.576 176.117 -0.044 0.000 1.027 427 I CA -1.095 60.201 61.300 -0.008 0.000 1.111 427 I CB 1.907 39.890 38.000 -0.028 0.000 1.236 427 I HN 0.219 nan 8.210 nan 0.000 0.452 428 V N 6.900 126.743 119.914 -0.119 0.000 2.557 428 V HA -0.006 4.108 4.120 -0.009 0.000 0.301 428 V C 0.763 176.671 176.094 -0.310 0.000 1.026 428 V CA 0.022 62.147 62.300 -0.291 0.000 1.137 428 V CB -0.261 31.215 31.823 -0.579 0.000 0.917 428 V HN 0.657 nan 8.190 nan 0.000 0.484 429 K N 3.283 123.551 120.400 -0.220 0.000 2.102 429 K HA 0.213 4.528 4.320 -0.009 0.000 0.244 429 K C 0.596 177.141 176.600 -0.091 0.000 1.021 429 K CA -0.756 55.462 56.287 -0.115 0.000 0.913 429 K CB 0.514 33.001 32.500 -0.021 0.000 1.062 429 K HN 0.496 nan 8.250 nan 0.000 0.485 430 D N 0.576 121.011 120.400 0.059 0.000 2.149 430 D HA -0.166 4.469 4.640 -0.009 0.000 0.198 430 D C 1.925 178.360 176.300 0.226 0.000 0.990 430 D CA 1.742 55.870 54.000 0.213 0.000 0.839 430 D CB -0.246 40.665 40.800 0.185 0.000 0.948 430 D HN 0.559 nan 8.370 nan 0.000 0.460 431 S N -0.332 115.455 115.700 0.145 0.000 2.382 431 S HA -0.090 4.375 4.470 -0.009 0.000 0.228 431 S C 2.266 177.057 174.600 0.319 0.000 1.027 431 S CA 1.275 59.608 58.200 0.221 0.000 0.991 431 S CB -0.943 62.337 63.200 0.133 0.000 0.823 431 S HN 0.267 nan 8.310 nan 0.000 0.469 432 G N 0.226 109.100 108.800 0.124 0.000 2.418 432 G HA2 -0.113 3.842 3.960 -0.009 0.000 0.217 432 G HA3 -0.113 3.842 3.960 -0.009 0.000 0.217 432 G C 1.205 176.160 174.900 0.093 0.000 1.158 432 G CA 0.831 45.968 45.100 0.062 0.000 0.771 432 G HN 0.549 nan 8.290 nan 0.000 0.545 433 Y N -0.933 119.472 120.300 0.174 0.000 2.200 433 Y HA -0.016 4.530 4.550 -0.007 0.000 0.290 433 Y C 2.440 178.426 175.900 0.144 0.000 1.137 433 Y CA 0.388 58.561 58.100 0.122 0.000 1.163 433 Y CB -0.806 37.714 38.460 0.100 0.000 0.988 433 Y HN 0.403 nan 8.280 nan 0.000 0.518 434 W N -0.515 120.905 121.300 0.200 0.000 2.338 434 W HA -0.322 4.333 4.660 -0.009 0.000 0.304 434 W C 2.321 178.899 176.519 0.099 0.000 1.212 434 W CA 2.050 59.471 57.345 0.127 0.000 1.264 434 W CB -0.917 28.620 29.460 0.129 0.000 1.142 434 W HN 0.173 nan 8.180 nan 0.000 0.512 435 Y N 0.746 121.084 120.300 0.063 0.000 2.314 435 Y HA -0.129 4.417 4.550 -0.006 0.000 0.293 435 Y C 2.766 178.474 175.900 -0.321 0.000 1.129 435 Y CA 1.984 59.953 58.100 -0.218 0.000 1.201 435 Y CB -1.118 37.418 38.460 0.126 0.000 0.999 435 Y HN -0.019 nan 8.280 nan 0.000 0.541 436 S N -0.008 115.596 115.700 -0.160 0.000 2.383 436 S HA -0.265 4.200 4.470 -0.009 0.000 0.229 436 S C 2.095 176.495 174.600 -0.334 0.000 1.030 436 S CA 1.803 59.868 58.200 -0.223 0.000 1.002 436 S CB -0.722 62.467 63.200 -0.018 0.000 0.829 436 S HN 0.752 nan 8.310 nan 0.000 0.467 437 N N -0.084 118.417 118.700 -0.331 0.000 2.142 437 N HA -0.096 4.639 4.740 -0.009 0.000 0.186 437 N C 1.727 176.914 175.510 -0.539 0.000 1.023 437 N CA 1.480 54.316 53.050 -0.357 0.000 0.852 437 N CB -0.076 38.237 38.487 -0.291 0.000 0.998 437 N HN 0.295 nan 8.380 nan 0.000 0.424 438 V N 1.054 120.481 119.914 -0.812 0.000 2.287 438 V HA -0.211 3.903 4.120 -0.009 0.000 0.248 438 V C 2.407 177.823 176.094 -1.130 0.000 1.053 438 V CA 1.321 63.018 62.300 -1.004 0.000 1.027 438 V CB -0.447 30.605 31.823 -1.285 0.000 0.646 438 V HN 0.176 nan 8.190 nan 0.000 0.447 439 V N -0.196 119.012 119.914 -1.177 0.000 2.307 439 V HA -0.259 3.856 4.120 -0.009 0.000 0.245 439 V C 2.649 178.422 176.094 -0.535 0.000 1.045 439 V CA 2.267 63.904 62.300 -1.104 0.000 1.024 439 V CB -0.792 30.563 31.823 -0.780 0.000 0.651 439 V HN 0.568 nan 8.190 nan 0.000 0.449 440 K N 0.555 120.723 120.400 -0.386 0.000 2.044 440 K HA -0.220 4.094 4.320 -0.009 0.000 0.210 440 K C 1.771 178.263 176.600 -0.181 0.000 1.049 440 K CA 2.131 58.287 56.287 -0.218 0.000 0.927 440 K CB -0.858 31.533 32.500 -0.182 0.000 0.713 440 K HN 0.678 nan 8.250 nan 0.000 0.443 441 N N 0.919 119.472 118.700 -0.246 0.000 2.521 441 N HA -0.016 4.719 4.740 -0.009 0.000 0.188 441 N C 0.496 175.936 175.510 -0.117 0.000 1.146 441 N CA 0.895 53.841 53.050 -0.173 0.000 0.893 441 N CB -0.649 37.715 38.487 -0.205 0.000 0.975 441 N HN 0.579 nan 8.380 nan 0.000 0.451 442 N N -0.086 118.523 118.700 -0.153 0.000 2.710 442 N HA -0.187 4.548 4.740 -0.009 0.000 0.249 442 N C -0.062 175.554 175.510 0.178 0.000 1.059 442 N CA 1.128 54.241 53.050 0.105 0.000 0.720 442 N CB -1.039 37.608 38.487 0.266 0.000 0.983 442 N HN 0.510 nan 8.380 nan 0.000 0.544 443 G N -2.170 106.543 108.800 -0.144 0.000 2.327 443 G HA2 0.321 4.275 3.960 -0.009 0.000 0.291 443 G HA3 0.321 4.275 3.960 -0.009 0.000 0.291 443 G C -1.257 173.523 174.900 -0.200 0.000 1.290 443 G CA -0.550 44.554 45.100 0.007 0.000 0.857 443 G HN 0.237 nan 8.290 nan 0.000 0.520 444 L N 0.793 121.958 121.223 -0.096 0.000 2.421 444 L HA 0.686 5.020 4.340 -0.009 0.000 0.263 444 L C 0.695 177.486 176.870 -0.132 0.000 1.122 444 L CA -0.608 54.154 54.840 -0.130 0.000 0.804 444 L CB 1.548 43.580 42.059 -0.046 0.000 1.150 444 L HN 0.934 nan 8.230 nan 0.000 0.457 445 E N 0.000 120.143 120.200 -0.095 0.000 2.725 445 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 445 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 445 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440