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 1oim_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEK XEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDAPAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.873 176.094 -0.368 0.000 1.182 3 V CA 0.000 62.183 62.300 -0.195 0.000 1.235 3 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 4 K N 3.354 123.471 120.400 -0.472 0.000 2.575 4 K HA 0.509 4.838 4.320 0.016 0.000 0.236 4 K C -0.797 175.609 176.600 -0.324 0.000 0.976 4 K CA -0.611 55.100 56.287 -0.959 0.000 0.985 4 K CB 2.290 33.877 32.500 -1.522 0.000 1.198 4 K HN 0.768 nan 8.250 nan 0.000 0.464 5 K N 2.239 122.646 120.400 0.013 0.000 2.172 5 K HA 0.346 4.675 4.320 0.016 0.000 0.276 5 K C -0.767 176.040 176.600 0.344 0.000 1.013 5 K CA -0.471 55.951 56.287 0.225 0.000 0.913 5 K CB 0.608 33.199 32.500 0.151 0.000 1.055 5 K HN 0.156 nan 8.250 nan 0.000 0.461 6 F N 3.466 123.502 119.950 0.143 0.000 2.380 6 F HA 0.361 4.898 4.527 0.016 0.000 0.321 6 F C -1.592 174.205 175.800 -0.004 0.000 1.103 6 F CA -2.175 55.805 58.000 -0.032 0.000 1.067 6 F CB 0.462 39.222 39.000 -0.400 0.000 1.265 6 F HN 0.476 nan 8.300 nan 0.000 0.517 7 P HA -0.004 nan 4.420 nan 0.000 0.269 7 P C -0.947 176.461 177.300 0.181 0.000 1.217 7 P CA -0.272 62.896 63.100 0.114 0.000 0.783 7 P CB 0.354 32.116 31.700 0.104 0.000 0.898 8 E N 0.980 121.261 120.200 0.135 0.000 2.413 8 E HA 0.274 4.633 4.350 0.016 0.000 0.263 8 E C 1.170 177.856 176.600 0.144 0.000 1.015 8 E CA 0.787 57.268 56.400 0.135 0.000 0.916 8 E CB -0.595 29.161 29.700 0.094 0.000 0.947 8 E HN 0.704 nan 8.360 nan 0.000 0.440 9 G N 3.538 112.428 108.800 0.149 0.000 2.205 9 G HA2 -0.351 3.618 3.960 0.016 0.000 0.261 9 G HA3 -0.351 3.618 3.960 0.016 0.000 0.261 9 G C 0.159 175.132 174.900 0.122 0.000 0.980 9 G CA 0.049 45.224 45.100 0.124 0.000 0.632 9 G HN 0.622 nan 8.290 nan 0.000 0.533 10 F N 0.668 120.610 119.950 -0.014 0.000 2.635 10 F HA 0.359 4.895 4.527 0.015 0.000 0.379 10 F C 0.614 176.262 175.800 -0.253 0.000 1.094 10 F CA -0.123 57.788 58.000 -0.147 0.000 1.300 10 F CB 0.365 39.249 39.000 -0.194 0.000 1.035 10 F HN 0.049 nan 8.300 nan 0.000 0.581 11 L N 7.513 128.223 121.223 -0.855 0.000 2.259 11 L HA 0.223 4.573 4.340 0.016 0.000 0.288 11 L C -1.317 175.077 176.870 -0.793 0.000 1.051 11 L CA -0.254 54.243 54.840 -0.573 0.000 0.824 11 L CB 0.132 42.004 42.059 -0.312 0.000 1.206 11 L HN 0.509 nan 8.230 nan 0.000 0.429 12 W N 4.089 125.244 121.300 -0.242 0.000 2.335 12 W HA 0.613 5.281 4.660 0.014 0.000 0.306 12 W C 0.785 177.130 176.519 -0.290 0.000 1.216 12 W CA -0.386 56.857 57.345 -0.170 0.000 1.237 12 W CB 1.337 30.705 29.460 -0.153 0.000 1.243 12 W HN 0.631 nan 8.180 nan 0.000 0.493 13 G N 1.350 110.009 108.800 -0.235 0.000 2.630 13 G HA2 0.723 4.692 3.960 0.016 0.000 0.296 13 G HA3 0.723 4.692 3.960 0.016 0.000 0.296 13 G C -1.139 173.847 174.900 0.143 0.000 1.285 13 G CA -0.946 43.904 45.100 -0.416 0.000 0.958 13 G HN 0.553 nan 8.290 nan 0.000 0.479 14 V N -2.676 117.429 119.914 0.319 0.000 2.960 14 V HA 0.975 5.104 4.120 0.016 0.000 0.315 14 V C 0.001 176.389 176.094 0.490 0.000 1.087 14 V CA -0.896 61.608 62.300 0.340 0.000 0.982 14 V CB 1.407 33.358 31.823 0.213 0.000 1.039 14 V HN 1.648 nan 8.190 nan 0.000 0.437 15 A N 1.967 124.954 122.820 0.279 0.000 2.414 15 A HA 0.995 5.324 4.320 0.016 0.000 0.306 15 A C -0.084 177.394 177.584 -0.177 0.000 1.054 15 A CA 0.028 52.178 52.037 0.188 0.000 0.724 15 A CB 1.813 21.017 19.000 0.339 0.000 1.267 15 A HN 1.762 nan 8.150 nan 0.000 0.418 16 T N -1.611 112.879 114.554 -0.106 0.000 2.716 16 T HA 0.921 5.280 4.350 0.016 0.000 0.286 16 T C -0.333 174.355 174.700 -0.021 0.000 1.052 16 T CA -0.242 61.680 62.100 -0.297 0.000 1.024 16 T CB 1.607 70.396 68.868 -0.131 0.000 1.349 16 T HN 2.180 nan 8.240 nan 0.000 0.525 17 A N 0.359 123.140 122.820 -0.065 0.000 2.486 17 A HA 0.698 5.027 4.320 0.016 0.000 0.300 17 A C 1.114 178.681 177.584 -0.028 0.000 1.048 17 A CA -0.132 51.789 52.037 -0.193 0.000 0.696 17 A CB 1.316 19.877 19.000 -0.731 0.000 1.278 17 A HN 1.393 nan 8.150 nan 0.000 0.405 18 S N 1.164 116.932 115.700 0.114 0.000 2.369 18 S HA -0.316 4.163 4.470 0.016 0.000 0.225 18 S C 1.665 176.374 174.600 0.181 0.000 1.043 18 S CA 2.276 60.632 58.200 0.259 0.000 1.074 18 S CB -0.871 62.567 63.200 0.397 0.000 0.962 18 S HN 1.045 nan 8.310 nan 0.000 0.433 19 Y N 2.624 122.965 120.300 0.069 0.000 2.373 19 Y HA 0.023 4.574 4.550 0.002 0.000 0.293 19 Y C 2.599 178.374 175.900 -0.209 0.000 1.129 19 Y CA 1.388 59.479 58.100 -0.014 0.000 1.226 19 Y CB -0.384 38.134 38.460 0.096 0.000 1.000 19 Y HN 0.369 nan 8.280 nan 0.000 0.549 20 Q N -0.333 119.307 119.800 -0.267 0.000 2.297 20 Q HA -0.047 4.302 4.340 0.016 0.000 0.204 20 Q C 1.856 177.772 176.000 -0.140 0.000 0.962 20 Q CA 1.738 57.352 55.803 -0.314 0.000 0.879 20 Q CB 0.079 28.598 28.738 -0.364 0.000 0.947 20 Q HN 0.759 nan 8.270 nan 0.000 0.462 21 I N -4.338 116.176 120.570 -0.094 0.000 4.433 21 I HA 0.163 4.343 4.170 0.016 0.000 0.322 21 I C 1.513 177.686 176.117 0.093 0.000 1.284 21 I CA 0.020 61.319 61.300 -0.002 0.000 1.269 21 I CB 0.235 38.187 38.000 -0.080 0.000 1.219 21 I HN -0.129 nan 8.210 nan 0.000 0.436 22 E N 2.411 122.664 120.200 0.089 0.000 2.046 22 E HA 0.150 4.509 4.350 0.016 0.000 0.190 22 E C 1.420 178.082 176.600 0.104 0.000 0.982 22 E CA 0.966 57.494 56.400 0.213 0.000 0.800 22 E CB -0.226 29.605 29.700 0.219 0.000 0.756 22 E HN 0.649 nan 8.360 nan 0.000 0.449 23 G N 0.580 109.341 108.800 -0.066 0.000 2.682 23 G HA2 -0.351 3.619 3.960 0.016 0.000 0.256 23 G HA3 -0.351 3.619 3.960 0.016 0.000 0.256 23 G C 0.135 174.946 174.900 -0.148 0.000 1.333 23 G CA -0.089 44.948 45.100 -0.106 0.000 0.904 23 G HN 0.293 nan 8.290 nan 0.000 0.569 24 S N -0.403 115.207 115.700 -0.150 0.000 3.631 24 S HA -0.161 4.318 4.470 0.016 0.000 0.366 24 S C -0.444 173.940 174.600 -0.361 0.000 0.993 24 S CA 1.359 59.396 58.200 -0.273 0.000 1.167 24 S CB -0.713 62.241 63.200 -0.410 0.000 0.909 24 S HN 1.003 nan 8.310 nan 0.000 0.478 25 P HA 0.011 nan 4.420 nan 0.000 0.226 25 P C 0.791 177.968 177.300 -0.205 0.000 1.153 25 P CA 0.815 63.837 63.100 -0.130 0.000 0.777 25 P CB 0.060 31.798 31.700 0.063 0.000 0.794 26 L N -1.752 119.329 121.223 -0.236 0.000 2.808 26 L HA 0.366 4.716 4.340 0.016 0.000 0.246 26 L C 1.049 177.807 176.870 -0.186 0.000 1.153 26 L CA -0.566 54.144 54.840 -0.218 0.000 0.956 26 L CB 0.028 41.950 42.059 -0.228 0.000 1.270 26 L HN -0.176 nan 8.230 nan 0.000 0.528 27 A N -0.155 122.508 122.820 -0.262 0.000 2.407 27 A HA 0.214 4.544 4.320 0.016 0.000 0.248 27 A C 0.478 177.972 177.584 -0.150 0.000 1.082 27 A CA -0.089 51.812 52.037 -0.226 0.000 0.785 27 A CB 0.076 18.855 19.000 -0.368 0.000 1.020 27 A HN 0.482 nan 8.150 nan 0.000 0.489 28 D N 0.267 120.642 120.400 -0.041 0.000 2.751 28 D HA -0.195 4.454 4.640 0.016 0.000 0.233 28 D C 0.983 177.291 176.300 0.012 0.000 1.149 28 D CA 2.509 56.520 54.000 0.019 0.000 0.682 28 D CB -1.515 39.340 40.800 0.092 0.000 1.068 28 D HN 1.943 nan 8.370 nan 0.000 0.429 29 G N -1.553 107.239 108.800 -0.013 0.000 2.157 29 G HA2 -0.129 3.840 3.960 0.016 0.000 0.248 29 G HA3 -0.129 3.840 3.960 0.016 0.000 0.248 29 G C 0.544 175.441 174.900 -0.005 0.000 0.979 29 G CA 0.622 45.720 45.100 -0.003 0.000 0.650 29 G HN 1.289 nan 8.290 nan 0.000 0.529 30 A N 0.374 123.178 122.820 -0.027 0.000 2.531 30 A HA 0.606 4.936 4.320 0.016 0.000 0.236 30 A C 1.291 178.852 177.584 -0.038 0.000 1.062 30 A CA 1.109 53.136 52.037 -0.018 0.000 0.760 30 A CB 0.284 19.252 19.000 -0.053 0.000 0.995 30 A HN 1.822 nan 8.150 nan 0.000 0.501 31 G N 1.245 110.037 108.800 -0.012 0.000 2.539 31 G HA2 0.464 4.433 3.960 0.016 0.000 0.258 31 G HA3 0.464 4.433 3.960 0.016 0.000 0.258 31 G C 0.281 175.152 174.900 -0.048 0.000 1.202 31 G CA -0.817 44.265 45.100 -0.030 0.000 0.851 31 G HN 0.768 nan 8.290 nan 0.000 0.556 32 M N 0.945 120.503 119.600 -0.071 0.000 2.252 32 M HA 0.167 4.657 4.480 0.016 0.000 0.333 32 M C 1.011 177.346 176.300 0.057 0.000 1.111 32 M CA 0.092 55.337 55.300 -0.091 0.000 1.140 32 M CB 0.829 33.337 32.600 -0.154 0.000 1.538 32 M HN 0.644 nan 8.290 nan 0.000 0.448 33 S N 2.240 118.008 115.700 0.114 0.000 2.745 33 S HA 0.465 4.944 4.470 0.016 0.000 0.292 33 S C 0.905 175.636 174.600 0.217 0.000 1.133 33 S CA -1.001 57.304 58.200 0.175 0.000 0.998 33 S CB 0.805 64.127 63.200 0.203 0.000 1.087 33 S HN 0.794 nan 8.310 nan 0.000 0.551 34 I N -2.927 117.775 120.570 0.220 0.000 2.614 34 I HA 0.084 4.264 4.170 0.016 0.000 0.258 34 I C 1.587 177.710 176.117 0.010 0.000 1.189 34 I CA 0.778 62.180 61.300 0.169 0.000 1.462 34 I CB -0.340 37.706 38.000 0.076 0.000 1.092 34 I HN 0.628 nan 8.210 nan 0.000 0.442 35 W N 0.962 122.248 121.300 -0.022 0.000 2.476 35 W HA -0.039 4.607 4.660 -0.023 0.000 0.281 35 W C 2.669 179.116 176.519 -0.121 0.000 1.230 35 W CA 1.423 58.670 57.345 -0.163 0.000 1.287 35 W CB -0.313 28.804 29.460 -0.572 0.000 1.108 35 W HN 0.262 nan 8.180 nan 0.000 0.567 36 H N 0.030 119.126 119.070 0.042 0.000 2.290 36 H HA -0.211 4.358 4.556 0.021 0.000 0.298 36 H C 2.387 177.828 175.328 0.188 0.000 1.087 36 H CA 3.210 59.393 56.048 0.226 0.000 1.291 36 H CB -0.409 29.431 29.762 0.131 0.000 1.369 36 H HN 0.002 nan 8.280 nan 0.000 0.492 37 T N -2.271 112.308 114.554 0.042 0.000 2.904 37 T HA -0.163 4.196 4.350 0.016 0.000 0.267 37 T C 2.018 176.723 174.700 0.009 0.000 1.059 37 T CA 1.063 63.108 62.100 -0.090 0.000 1.137 37 T CB -0.807 67.894 68.868 -0.279 0.000 0.879 37 T HN 0.305 nan 8.240 nan 0.000 0.467 38 F N 3.268 123.150 119.950 -0.114 0.000 2.102 38 F HA -0.080 4.445 4.527 -0.003 0.000 0.298 38 F C 2.731 178.498 175.800 -0.055 0.000 1.105 38 F CA 1.742 59.637 58.000 -0.175 0.000 1.239 38 F CB -0.444 38.259 39.000 -0.496 0.000 0.991 38 F HN 0.323 nan 8.300 nan 0.000 0.474 39 S N -1.514 114.291 115.700 0.174 0.000 2.453 39 S HA -0.173 4.307 4.470 0.016 0.000 0.231 39 S C 1.764 176.306 174.600 -0.098 0.000 1.005 39 S CA 0.988 59.284 58.200 0.160 0.000 0.949 39 S CB -0.999 62.451 63.200 0.417 0.000 0.774 39 S HN 0.547 nan 8.310 nan 0.000 0.510 40 H N 1.266 120.260 119.070 -0.126 0.000 2.547 40 H HA 0.185 4.758 4.556 0.029 0.000 0.266 40 H C -0.160 175.081 175.328 -0.146 0.000 0.988 40 H CA 0.651 56.600 56.048 -0.166 0.000 1.147 40 H CB -0.016 29.576 29.762 -0.283 0.000 1.365 40 H HN 0.384 nan 8.280 nan 0.000 0.589 41 T N 3.570 118.056 114.554 -0.112 0.000 2.744 41 T HA 0.202 4.561 4.350 0.016 0.000 0.291 41 T C -2.323 172.279 174.700 -0.163 0.000 0.957 41 T CA -1.448 60.565 62.100 -0.145 0.000 1.002 41 T CB 1.712 70.451 68.868 -0.215 0.000 0.919 41 T HN 0.072 nan 8.240 nan 0.000 0.468 42 P HA 0.241 nan 4.420 nan 0.000 0.265 42 P C 1.091 178.331 177.300 -0.101 0.000 1.193 42 P CA 0.775 63.825 63.100 -0.084 0.000 0.765 42 P CB 0.356 32.025 31.700 -0.051 0.000 0.823 43 G N 3.017 111.766 108.800 -0.084 0.000 2.234 43 G HA2 -0.265 3.704 3.960 0.016 0.000 0.235 43 G HA3 -0.265 3.704 3.960 0.016 0.000 0.235 43 G C 1.187 176.029 174.900 -0.096 0.000 0.997 43 G CA 0.023 45.081 45.100 -0.071 0.000 0.623 43 G HN 0.474 nan 8.290 nan 0.000 0.514 44 N N -0.148 118.430 118.700 -0.204 0.000 2.333 44 N HA 0.200 4.949 4.740 0.016 0.000 0.178 44 N C 0.654 176.151 175.510 -0.021 0.000 1.018 44 N CA 1.404 54.266 53.050 -0.314 0.000 0.882 44 N CB 0.371 38.194 38.487 -1.106 0.000 0.984 44 N HN 0.439 nan 8.380 nan 0.000 0.434 45 V N 1.057 120.989 119.914 0.031 0.000 2.604 45 V HA 0.210 4.339 4.120 0.016 0.000 0.305 45 V C 0.209 176.354 176.094 0.086 0.000 1.043 45 V CA -1.326 61.069 62.300 0.158 0.000 0.888 45 V CB 2.430 34.426 31.823 0.289 0.000 0.995 45 V HN -0.028 nan 8.190 nan 0.000 0.429 46 K N 3.956 124.400 120.400 0.073 0.000 2.530 46 K HA -0.060 4.270 4.320 0.016 0.000 0.280 46 K C 0.910 177.536 176.600 0.043 0.000 1.004 46 K CA 0.827 57.139 56.287 0.043 0.000 1.071 46 K CB -0.062 32.452 32.500 0.023 0.000 0.876 46 K HN 0.799 nan 8.250 nan 0.000 0.487 47 N N 2.532 121.255 118.700 0.038 0.000 2.713 47 N HA -0.220 4.530 4.740 0.016 0.000 0.251 47 N C 0.454 175.989 175.510 0.042 0.000 1.117 47 N CA 1.265 54.339 53.050 0.040 0.000 0.770 47 N CB -1.613 36.904 38.487 0.049 0.000 1.137 47 N HN 1.008 nan 8.380 nan 0.000 0.566 48 G N -0.051 108.771 108.800 0.037 0.000 2.225 48 G HA2 -0.316 3.653 3.960 0.016 0.000 0.267 48 G HA3 -0.316 3.653 3.960 0.016 0.000 0.267 48 G C -0.232 174.700 174.900 0.052 0.000 1.024 48 G CA 0.606 45.719 45.100 0.022 0.000 0.784 48 G HN 0.531 nan 8.290 nan 0.000 0.507 49 D N 0.465 120.942 120.400 0.128 0.000 2.399 49 D HA 0.508 5.158 4.640 0.016 0.000 0.241 49 D C 1.186 177.672 176.300 0.311 0.000 1.133 49 D CA 1.275 55.421 54.000 0.243 0.000 0.890 49 D CB 1.176 42.130 40.800 0.257 0.000 1.201 49 D HN 0.581 nan 8.370 nan 0.000 0.432 50 T N -2.654 112.021 114.554 0.202 0.000 2.831 50 T HA 0.597 4.956 4.350 0.016 0.000 0.287 50 T C 0.904 175.387 174.700 -0.362 0.000 1.070 50 T CA -0.793 61.280 62.100 -0.044 0.000 1.010 50 T CB 1.468 70.210 68.868 -0.210 0.000 1.264 50 T HN 0.171 nan 8.240 nan 0.000 0.532 51 G N -0.261 108.161 108.800 -0.630 0.000 3.314 51 G HA2 0.170 4.139 3.960 0.016 0.000 0.238 51 G HA3 0.170 4.139 3.960 0.016 0.000 0.238 51 G C 0.517 175.190 174.900 -0.379 0.000 1.184 51 G CA -0.135 44.420 45.100 -0.909 0.000 0.806 51 G HN 0.725 nan 8.290 nan 0.000 0.536 52 D N 0.300 120.651 120.400 -0.082 0.000 2.123 52 D HA -0.113 4.536 4.640 0.016 0.000 0.196 52 D C 2.413 178.689 176.300 -0.041 0.000 0.992 52 D CA 1.085 55.101 54.000 0.028 0.000 0.833 52 D CB 0.275 41.141 40.800 0.110 0.000 0.954 52 D HN 0.296 nan 8.370 nan 0.000 0.455 53 V N -0.711 119.166 119.914 -0.062 0.000 2.948 53 V HA 0.382 4.511 4.120 0.016 0.000 0.234 53 V C 1.344 177.405 176.094 -0.055 0.000 1.205 53 V CA 0.582 62.848 62.300 -0.056 0.000 1.234 53 V CB -0.262 31.522 31.823 -0.064 0.000 1.020 53 V HN 0.315 nan 8.190 nan 0.000 0.491 54 A N 0.234 123.011 122.820 -0.072 0.000 5.391 54 A HA -0.377 3.953 4.320 0.016 0.000 0.315 54 A C 1.409 179.042 177.584 0.083 0.000 1.874 54 A CA 1.841 53.904 52.037 0.042 0.000 0.714 54 A CB -2.054 16.953 19.000 0.013 0.000 1.335 54 A HN 0.676 nan 8.150 nan 0.000 0.382 55 C N 0.063 119.463 119.300 0.167 0.000 2.673 55 C HA 0.446 4.915 4.460 0.016 0.000 0.274 55 C C 1.069 176.143 174.990 0.141 0.000 1.276 55 C CA 1.012 60.138 59.018 0.181 0.000 1.701 55 C CB -1.256 26.583 27.740 0.165 0.000 1.836 55 C HN 1.073 nan 8.230 nan 0.000 0.596 56 D N 0.210 120.684 120.400 0.123 0.000 2.792 56 D HA -0.275 4.375 4.640 0.016 0.000 0.231 56 D C 0.700 177.116 176.300 0.194 0.000 1.160 56 D CA 1.043 55.121 54.000 0.130 0.000 0.697 56 D CB -1.482 39.365 40.800 0.079 0.000 1.070 56 D HN 0.749 nan 8.370 nan 0.000 0.426 57 H N -1.474 117.691 119.070 0.159 0.000 2.489 57 H HA -0.132 4.434 4.556 0.016 0.000 0.293 57 H C 1.684 177.241 175.328 0.381 0.000 1.066 57 H CA 1.984 58.168 56.048 0.227 0.000 1.305 57 H CB -0.179 29.715 29.762 0.222 0.000 1.386 57 H HN 0.470 nan 8.280 nan 0.000 0.551 58 Y N 0.571 121.017 120.300 0.243 0.000 2.256 58 Y HA -0.221 4.338 4.550 0.016 0.000 0.288 58 Y C 1.627 177.688 175.900 0.267 0.000 1.155 58 Y CA 1.902 60.075 58.100 0.122 0.000 1.203 58 Y CB -0.036 38.334 38.460 -0.150 0.000 0.980 58 Y HN 0.368 nan 8.280 nan 0.000 0.530 59 N N -0.690 118.122 118.700 0.187 0.000 2.414 59 N HA 0.054 4.803 4.740 0.016 0.000 0.177 59 N C 0.948 176.430 175.510 -0.046 0.000 1.062 59 N CA 0.495 53.600 53.050 0.092 0.000 0.890 59 N CB 0.063 38.592 38.487 0.069 0.000 1.070 59 N HN 0.366 nan 8.380 nan 0.000 0.454 60 R N 1.073 121.528 120.500 -0.075 0.000 2.466 60 R HA 0.128 4.477 4.340 0.016 0.000 0.279 60 R C 1.625 177.697 176.300 -0.380 0.000 0.976 60 R CA -0.293 55.674 56.100 -0.221 0.000 1.081 60 R CB -0.130 30.111 30.300 -0.099 0.000 1.215 60 R HN 0.366 nan 8.270 nan 0.000 0.546 61 W N 1.642 122.666 121.300 -0.459 0.000 2.321 61 W HA -0.224 4.444 4.660 0.013 0.000 0.306 61 W C 1.168 177.467 176.519 -0.366 0.000 1.217 61 W CA 0.922 57.826 57.345 -0.734 0.000 1.257 61 W CB -0.703 28.328 29.460 -0.714 0.000 1.145 61 W HN 0.028 nan 8.180 nan 0.000 0.509 62 K N 1.479 121.129 120.400 -1.250 0.000 2.026 62 K HA -0.273 4.056 4.320 0.016 0.000 0.208 62 K C 2.360 178.678 176.600 -0.470 0.000 1.048 62 K CA 2.264 57.945 56.287 -1.010 0.000 0.929 62 K CB -0.469 31.215 32.500 -1.361 0.000 0.713 62 K HN 0.282 nan 8.250 nan 0.000 0.439 63 E N 0.423 120.371 120.200 -0.420 0.000 2.085 63 E HA -0.243 4.117 4.350 0.016 0.000 0.194 63 E C 1.206 177.705 176.600 -0.168 0.000 0.994 63 E CA 1.815 58.067 56.400 -0.246 0.000 0.801 63 E CB -0.067 29.509 29.700 -0.207 0.000 0.743 63 E HN 0.292 nan 8.360 nan 0.000 0.453 64 D N 0.585 120.899 120.400 -0.144 0.000 2.144 64 D HA -0.112 4.537 4.640 0.016 0.000 0.200 64 D C 2.116 178.345 176.300 -0.118 0.000 0.978 64 D CA 1.012 54.971 54.000 -0.069 0.000 0.833 64 D CB -0.117 40.740 40.800 0.094 0.000 0.961 64 D HN 0.365 nan 8.370 nan 0.000 0.470 65 I N 1.090 121.585 120.570 -0.125 0.000 2.202 65 I HA -0.206 3.973 4.170 0.016 0.000 0.242 65 I C 2.216 178.265 176.117 -0.113 0.000 1.091 65 I CA 0.933 62.148 61.300 -0.142 0.000 1.368 65 I CB -0.199 37.763 38.000 -0.065 0.000 1.058 65 I HN -0.066 nan 8.210 nan 0.000 0.410 66 E N 0.978 121.111 120.200 -0.112 0.000 2.147 66 E HA -0.258 4.101 4.350 0.016 0.000 0.199 66 E C 2.222 178.778 176.600 -0.074 0.000 1.005 66 E CA 1.467 57.812 56.400 -0.091 0.000 0.810 66 E CB -0.189 29.447 29.700 -0.107 0.000 0.736 66 E HN 0.517 nan 8.360 nan 0.000 0.460 67 I N 0.785 121.305 120.570 -0.084 0.000 2.226 67 I HA -0.287 3.892 4.170 0.016 0.000 0.245 67 I C 2.345 178.426 176.117 -0.060 0.000 1.100 67 I CA 1.080 62.339 61.300 -0.068 0.000 1.374 67 I CB -0.270 37.684 38.000 -0.077 0.000 1.057 67 I HN 0.122 nan 8.210 nan 0.000 0.413 68 I N 0.558 121.076 120.570 -0.086 0.000 2.179 68 I HA -0.316 3.864 4.170 0.016 0.000 0.242 68 I C 2.634 178.733 176.117 -0.030 0.000 1.088 68 I CA 1.581 62.841 61.300 -0.067 0.000 1.357 68 I CB -0.484 37.434 38.000 -0.137 0.000 1.051 68 I HN 0.323 nan 8.210 nan 0.000 0.409 69 E N 1.370 121.549 120.200 -0.037 0.000 2.023 69 E HA -0.298 4.061 4.350 0.016 0.000 0.196 69 E C 2.434 179.026 176.600 -0.014 0.000 1.003 69 E CA 2.051 58.440 56.400 -0.018 0.000 0.809 69 E CB -0.021 29.665 29.700 -0.022 0.000 0.755 69 E HN 0.102 nan 8.360 nan 0.000 0.449 70 K N 0.275 120.665 120.400 -0.017 0.000 2.127 70 K HA -0.115 4.214 4.320 0.016 0.000 0.208 70 K C 2.072 178.677 176.600 0.009 0.000 1.047 70 K CA 1.452 57.737 56.287 -0.003 0.000 0.927 70 K CB -0.629 31.871 32.500 -0.000 0.000 0.716 70 K HN 0.357 nan 8.250 nan 0.000 0.450 71 L N -1.086 120.139 121.223 0.004 0.000 2.478 71 L HA 0.163 4.513 4.340 0.016 0.000 0.223 71 L C 1.733 178.590 176.870 -0.022 0.000 1.140 71 L CA 0.832 55.678 54.840 0.010 0.000 0.842 71 L CB -0.255 41.817 42.059 0.022 0.000 0.953 71 L HN 0.675 nan 8.230 nan 0.000 0.452 72 G N 0.119 108.906 108.800 -0.020 0.000 2.155 72 G HA2 -0.268 3.701 3.960 0.016 0.000 0.257 72 G HA3 -0.268 3.701 3.960 0.016 0.000 0.257 72 G C 0.349 175.229 174.900 -0.033 0.000 0.983 72 G CA 0.248 45.328 45.100 -0.033 0.000 0.676 72 G HN 0.135 nan 8.290 nan 0.000 0.528 73 V N 0.343 120.254 119.914 -0.006 0.000 2.655 73 V HA 0.224 4.353 4.120 0.016 0.000 0.300 73 V C 1.645 177.777 176.094 0.064 0.000 1.044 73 V CA 1.091 63.413 62.300 0.036 0.000 1.095 73 V CB 1.298 33.194 31.823 0.123 0.000 0.952 73 V HN 0.253 nan 8.190 nan 0.000 0.485 74 K N 2.219 122.667 120.400 0.080 0.000 2.356 74 K HA 0.458 4.788 4.320 0.016 0.000 0.195 74 K C 0.403 177.067 176.600 0.106 0.000 1.037 74 K CA 0.684 57.023 56.287 0.086 0.000 1.014 74 K CB 0.992 33.549 32.500 0.094 0.000 0.815 74 K HN 0.934 nan 8.250 nan 0.000 0.507 75 A N 0.136 123.013 122.820 0.095 0.000 2.449 75 A HA 0.723 5.053 4.320 0.016 0.000 0.302 75 A C -1.836 175.969 177.584 0.368 0.000 1.048 75 A CA -0.640 51.512 52.037 0.190 0.000 0.708 75 A CB 1.168 20.161 19.000 -0.012 0.000 1.274 75 A HN 0.273 nan 8.150 nan 0.000 0.410 76 Y N 1.790 122.301 120.300 0.352 0.000 2.326 76 Y HA 0.579 5.137 4.550 0.014 0.000 0.329 76 Y C -0.044 176.136 175.900 0.467 0.000 0.973 76 Y CA -1.053 57.276 58.100 0.382 0.000 1.162 76 Y CB 1.271 39.903 38.460 0.286 0.000 1.147 76 Y HN 0.758 nan 8.280 nan 0.000 0.456 77 R N 7.414 128.031 120.500 0.196 0.000 2.207 77 R HA 0.517 4.866 4.340 0.016 0.000 0.334 77 R C -1.635 174.425 176.300 -0.401 0.000 1.013 77 R CA -0.275 55.704 56.100 -0.202 0.000 0.858 77 R CB 0.228 30.255 30.300 -0.455 0.000 1.094 77 R HN 0.593 nan 8.270 nan 0.000 0.457 78 F N 0.790 120.385 119.950 -0.592 0.000 2.650 78 F HA 0.641 5.176 4.527 0.013 0.000 0.320 78 F C -0.964 174.698 175.800 -0.229 0.000 1.091 78 F CA -1.122 56.570 58.000 -0.513 0.000 0.962 78 F CB 1.309 39.854 39.000 -0.757 0.000 1.363 78 F HN 0.394 nan 8.300 nan 0.000 0.482 79 S N 1.005 116.711 115.700 0.011 0.000 2.664 79 S HA 0.804 5.283 4.470 0.016 0.000 0.304 79 S C -0.992 173.653 174.600 0.075 0.000 1.099 79 S CA -0.754 57.433 58.200 -0.021 0.000 1.003 79 S CB 1.595 64.848 63.200 0.088 0.000 1.092 79 S HN 0.725 nan 8.310 nan 0.000 0.525 80 I N 1.955 122.509 120.570 -0.026 0.000 2.377 80 I HA 0.304 4.483 4.170 0.016 0.000 0.293 80 I C 0.297 176.560 176.117 0.243 0.000 0.987 80 I CA -0.545 60.648 61.300 -0.179 0.000 1.185 80 I CB 2.002 39.819 38.000 -0.305 0.000 1.341 80 I HN 0.772 nan 8.210 nan 0.000 0.455 81 S N 6.615 122.546 115.700 0.384 0.000 2.423 81 S HA -0.023 4.457 4.470 0.016 0.000 0.302 81 S C 0.939 175.828 174.600 0.482 0.000 1.143 81 S CA -0.332 58.154 58.200 0.477 0.000 1.080 81 S CB 0.057 63.552 63.200 0.491 0.000 1.081 81 S HN 0.696 nan 8.310 nan 0.000 0.522 82 W N 7.520 128.939 121.300 0.198 0.000 2.302 82 W HA -0.096 4.573 4.660 0.014 0.000 0.320 82 W C -1.369 175.108 176.519 -0.070 0.000 1.241 82 W CA 1.669 58.891 57.345 -0.205 0.000 1.264 82 W CB -1.808 27.405 29.460 -0.411 0.000 1.154 82 W HN 0.619 nan 8.180 nan 0.000 0.483 83 P HA -0.125 nan 4.420 nan 0.000 0.226 83 P C 1.463 178.865 177.300 0.169 0.000 1.153 83 P CA 1.592 64.765 63.100 0.121 0.000 0.777 83 P CB -0.326 31.411 31.700 0.062 0.000 0.794 84 R N -0.695 119.957 120.500 0.254 0.000 2.148 84 R HA -0.026 4.323 4.340 0.016 0.000 0.227 84 R C 1.943 178.419 176.300 0.293 0.000 1.103 84 R CA 0.944 57.202 56.100 0.263 0.000 0.983 84 R CB -0.347 30.184 30.300 0.384 0.000 0.874 84 R HN 0.240 nan 8.270 nan 0.000 0.451 85 I N -0.061 120.713 120.570 0.340 0.000 2.556 85 I HA 0.014 4.194 4.170 0.016 0.000 0.251 85 I C 0.616 176.880 176.117 0.246 0.000 1.105 85 I CA 0.765 62.266 61.300 0.336 0.000 1.436 85 I CB -0.298 37.965 38.000 0.438 0.000 1.139 85 I HN -0.019 nan 8.210 nan 0.000 0.438 86 L N 1.610 122.983 121.223 0.250 0.000 2.384 86 L HA 0.330 4.679 4.340 0.016 0.000 0.261 86 L C -1.780 175.147 176.870 0.095 0.000 1.024 86 L CA -1.069 53.877 54.840 0.178 0.000 0.899 86 L CB 1.453 43.656 42.059 0.239 0.000 1.243 86 L HN -0.146 nan 8.230 nan 0.000 0.449 87 P HA -0.171 nan 4.420 nan 0.000 0.217 87 P C 0.603 177.875 177.300 -0.047 0.000 1.148 87 P CA 1.183 64.289 63.100 0.011 0.000 0.828 87 P CB 0.365 32.073 31.700 0.013 0.000 0.783 88 E N -2.192 117.970 120.200 -0.064 0.000 2.444 88 E HA 0.261 4.620 4.350 0.016 0.000 0.191 88 E C 1.479 177.944 176.600 -0.225 0.000 1.041 88 E CA 0.534 56.855 56.400 -0.131 0.000 0.883 88 E CB -0.517 29.118 29.700 -0.108 0.000 1.024 88 E HN 0.131 nan 8.360 nan 0.000 0.470 89 G N 0.499 109.174 108.800 -0.208 0.000 2.640 89 G HA2 -0.338 3.631 3.960 0.016 0.000 0.226 89 G HA3 -0.338 3.631 3.960 0.016 0.000 0.226 89 G C 0.760 175.673 174.900 0.023 0.000 1.222 89 G CA 0.665 45.580 45.100 -0.308 0.000 0.729 89 G HN 0.510 nan 8.290 nan 0.000 0.516 90 T N -2.954 111.557 114.554 -0.072 0.000 2.864 90 T HA 0.825 5.185 4.350 0.016 0.000 0.289 90 T C 1.396 176.101 174.700 0.009 0.000 1.082 90 T CA 0.879 62.997 62.100 0.030 0.000 1.009 90 T CB 1.804 70.669 68.868 -0.005 0.000 1.234 90 T HN 2.324 nan 8.240 nan 0.000 0.526 91 G N 1.612 110.435 108.800 0.037 0.000 2.652 91 G HA2 -0.272 3.697 3.960 0.016 0.000 0.278 91 G HA3 -0.272 3.697 3.960 0.016 0.000 0.278 91 G C 0.059 174.980 174.900 0.035 0.000 1.263 91 G CA 0.174 45.289 45.100 0.025 0.000 0.966 91 G HN 1.040 nan 8.290 nan 0.000 0.544 92 R N 0.497 121.013 120.500 0.025 0.000 2.522 92 R HA 0.412 4.762 4.340 0.016 0.000 0.284 92 R C -0.116 176.216 176.300 0.055 0.000 1.032 92 R CA 0.091 56.210 56.100 0.032 0.000 1.049 92 R CB 0.292 30.605 30.300 0.022 0.000 0.956 92 R HN 0.445 nan 8.270 nan 0.000 0.422 93 V N 4.884 124.832 119.914 0.057 0.000 2.427 93 V HA 0.113 4.242 4.120 0.016 0.000 0.286 93 V C -0.052 176.091 176.094 0.081 0.000 1.034 93 V CA -0.783 61.563 62.300 0.078 0.000 0.893 93 V CB 1.388 33.248 31.823 0.061 0.000 0.982 93 V HN 0.764 nan 8.190 nan 0.000 0.452 94 N N 3.537 122.302 118.700 0.108 0.000 2.469 94 N HA 0.124 4.873 4.740 0.016 0.000 0.239 94 N C 0.847 176.434 175.510 0.129 0.000 1.053 94 N CA -0.199 52.916 53.050 0.108 0.000 0.937 94 N CB 1.385 39.941 38.487 0.115 0.000 1.163 94 N HN 0.632 nan 8.380 nan 0.000 0.509 95 Q N 3.533 123.395 119.800 0.102 0.000 2.152 95 Q HA -0.147 4.202 4.340 0.016 0.000 0.206 95 Q C 0.941 177.021 176.000 0.134 0.000 0.985 95 Q CA 1.878 57.745 55.803 0.107 0.000 0.863 95 Q CB 0.107 28.891 28.738 0.077 0.000 0.904 95 Q HN 0.625 nan 8.270 nan 0.000 0.422 96 K N -1.367 119.109 120.400 0.127 0.000 2.148 96 K HA -0.045 4.284 4.320 0.016 0.000 0.204 96 K C 1.924 178.643 176.600 0.199 0.000 1.050 96 K CA 0.946 57.318 56.287 0.141 0.000 0.942 96 K CB -0.310 32.260 32.500 0.116 0.000 0.724 96 K HN 0.390 nan 8.250 nan 0.000 0.446 97 G N 1.439 110.378 108.800 0.231 0.000 2.402 97 G HA2 -0.201 3.768 3.960 0.016 0.000 0.216 97 G HA3 -0.201 3.768 3.960 0.016 0.000 0.216 97 G C 1.479 176.660 174.900 0.468 0.000 1.162 97 G CA 0.405 45.708 45.100 0.338 0.000 0.777 97 G HN 0.075 nan 8.290 nan 0.000 0.539 98 L N 0.583 122.051 121.223 0.410 0.000 2.046 98 L HA -0.086 4.264 4.340 0.016 0.000 0.208 98 L C 2.565 179.676 176.870 0.401 0.000 1.077 98 L CA 1.263 56.399 54.840 0.493 0.000 0.747 98 L CB -0.507 41.718 42.059 0.276 0.000 0.896 98 L HN 0.089 nan 8.230 nan 0.000 0.432 99 D N 0.002 120.545 120.400 0.238 0.000 2.116 99 D HA -0.253 4.397 4.640 0.016 0.000 0.193 99 D C 1.900 178.211 176.300 0.019 0.000 0.998 99 D CA 1.398 55.475 54.000 0.128 0.000 0.836 99 D CB -0.349 40.508 40.800 0.095 0.000 0.951 99 D HN 0.238 nan 8.370 nan 0.000 0.449 100 F N 0.560 120.416 119.950 -0.157 0.000 2.095 100 F HA -0.278 4.258 4.527 0.015 0.000 0.298 100 F C 2.045 177.489 175.800 -0.593 0.000 1.104 100 F CA 1.423 59.144 58.000 -0.466 0.000 1.232 100 F CB -0.497 38.225 39.000 -0.464 0.000 0.987 100 F HN -0.048 nan 8.300 nan 0.000 0.475 101 Y N 0.236 120.406 120.300 -0.218 0.000 2.263 101 Y HA -0.124 4.434 4.550 0.014 0.000 0.292 101 Y C 2.453 178.088 175.900 -0.442 0.000 1.130 101 Y CA 1.181 59.033 58.100 -0.414 0.000 1.179 101 Y CB -1.249 37.075 38.460 -0.226 0.000 0.998 101 Y HN 0.062 nan 8.280 nan 0.000 0.532 102 N N 0.533 119.206 118.700 -0.045 0.000 2.061 102 N HA -0.193 4.556 4.740 0.016 0.000 0.193 102 N C 1.874 177.286 175.510 -0.163 0.000 1.030 102 N CA 1.477 54.535 53.050 0.013 0.000 0.856 102 N CB -0.347 38.249 38.487 0.182 0.000 1.023 102 N HN 0.362 nan 8.380 nan 0.000 0.424 103 R N 0.324 120.618 120.500 -0.344 0.000 2.081 103 R HA 0.002 4.351 4.340 0.016 0.000 0.235 103 R C 2.340 178.293 176.300 -0.579 0.000 1.131 103 R CA 0.897 56.708 56.100 -0.482 0.000 0.960 103 R CB -0.325 29.527 30.300 -0.746 0.000 0.856 103 R HN 0.274 nan 8.270 nan 0.000 0.436 104 I N 0.463 120.560 120.570 -0.789 0.000 2.252 104 I HA -0.275 3.904 4.170 0.016 0.000 0.245 104 I C 2.204 178.165 176.117 -0.260 0.000 1.102 104 I CA 1.283 62.248 61.300 -0.559 0.000 1.385 104 I CB -0.155 37.400 38.000 -0.742 0.000 1.064 104 I HN 0.120 nan 8.210 nan 0.000 0.414 105 I N 0.543 120.982 120.570 -0.219 0.000 2.142 105 I HA -0.305 3.874 4.170 0.016 0.000 0.240 105 I C 2.091 178.201 176.117 -0.012 0.000 1.078 105 I CA 1.427 62.687 61.300 -0.068 0.000 1.343 105 I CB -0.459 37.498 38.000 -0.072 0.000 1.046 105 I HN 0.215 nan 8.210 nan 0.000 0.405 106 D N 0.361 120.749 120.400 -0.020 0.000 2.123 106 D HA -0.151 4.498 4.640 0.016 0.000 0.196 106 D C 2.222 178.545 176.300 0.038 0.000 0.992 106 D CA 1.671 55.684 54.000 0.021 0.000 0.833 106 D CB -0.470 40.344 40.800 0.023 0.000 0.954 106 D HN 0.296 nan 8.370 nan 0.000 0.455 107 T N 1.233 115.814 114.554 0.045 0.000 2.746 107 T HA -0.075 4.284 4.350 0.016 0.000 0.267 107 T C 2.276 177.014 174.700 0.064 0.000 1.039 107 T CA 0.555 62.708 62.100 0.087 0.000 1.142 107 T CB -0.291 68.696 68.868 0.198 0.000 0.866 107 T HN 0.114 nan 8.240 nan 0.000 0.444 108 L N 0.297 121.556 121.223 0.059 0.000 2.017 108 L HA -0.086 4.263 4.340 0.016 0.000 0.208 108 L C 2.384 179.301 176.870 0.077 0.000 1.073 108 L CA 0.761 55.649 54.840 0.079 0.000 0.745 108 L CB -0.536 41.598 42.059 0.125 0.000 0.894 108 L HN 0.208 nan 8.230 nan 0.000 0.432 109 L N -0.360 120.905 121.223 0.069 0.000 2.093 109 L HA -0.162 4.188 4.340 0.016 0.000 0.208 109 L C 2.544 179.447 176.870 0.054 0.000 1.085 109 L CA 1.559 56.438 54.840 0.065 0.000 0.755 109 L CB -1.097 40.999 42.059 0.062 0.000 0.904 109 L HN 0.300 nan 8.230 nan 0.000 0.435 110 E N -0.049 120.180 120.200 0.049 0.000 2.097 110 E HA -0.237 4.122 4.350 0.016 0.000 0.196 110 E C 1.461 178.082 176.600 0.036 0.000 1.000 110 E CA 1.224 57.648 56.400 0.040 0.000 0.804 110 E CB -0.019 29.703 29.700 0.038 0.000 0.740 110 E HN 0.489 nan 8.360 nan 0.000 0.454 111 K N -0.502 119.921 120.400 0.038 0.000 2.437 111 K HA 0.129 4.458 4.320 0.016 0.000 0.198 111 K C 0.737 177.361 176.600 0.040 0.000 1.024 111 K CA 0.409 56.714 56.287 0.031 0.000 1.148 111 K CB 0.810 33.322 32.500 0.021 0.000 0.860 111 K HN 0.178 nan 8.250 nan 0.000 0.515 112 G N 2.284 111.114 108.800 0.050 0.000 2.249 112 G HA2 -0.272 3.698 3.960 0.016 0.000 0.273 112 G HA3 -0.272 3.698 3.960 0.016 0.000 0.273 112 G C -0.023 174.923 174.900 0.076 0.000 1.036 112 G CA 0.044 45.179 45.100 0.059 0.000 0.824 112 G HN 0.292 nan 8.290 nan 0.000 0.504 113 I N 0.854 121.478 120.570 0.091 0.000 2.353 113 I HA 0.307 4.486 4.170 0.016 0.000 0.293 113 I C 0.793 177.007 176.117 0.163 0.000 0.992 113 I CA -0.469 60.908 61.300 0.129 0.000 1.268 113 I CB 1.569 39.650 38.000 0.136 0.000 1.387 113 I HN -0.005 nan 8.210 nan 0.000 0.478 114 T N 7.974 122.646 114.554 0.196 0.000 2.737 114 T HA 0.221 4.580 4.350 0.016 0.000 0.296 114 T C -2.346 172.537 174.700 0.307 0.000 0.922 114 T CA -1.013 61.218 62.100 0.218 0.000 1.079 114 T CB 0.275 69.294 68.868 0.250 0.000 0.892 114 T HN 0.349 nan 8.240 nan 0.000 0.514 115 P HA 0.315 nan 4.420 nan 0.000 0.282 115 P C -0.999 176.298 177.300 -0.005 0.000 1.262 115 P CA -0.482 62.748 63.100 0.217 0.000 0.773 115 P CB 0.332 32.133 31.700 0.169 0.000 0.879 116 F N 2.725 122.552 119.950 -0.205 0.000 2.375 116 F HA 0.225 4.761 4.527 0.015 0.000 0.361 116 F C 0.238 175.618 175.800 -0.700 0.000 1.117 116 F CA -0.683 57.069 58.000 -0.414 0.000 1.037 116 F CB 1.447 40.207 39.000 -0.400 0.000 1.192 116 F HN 0.011 nan 8.300 nan 0.000 0.452 117 V N 3.446 122.913 119.914 -0.744 0.000 2.364 117 V HA 0.253 4.382 4.120 0.016 0.000 0.272 117 V C 0.131 175.952 176.094 -0.455 0.000 1.036 117 V CA -0.613 61.127 62.300 -0.934 0.000 0.880 117 V CB 1.282 32.401 31.823 -1.172 0.000 0.991 117 V HN 0.674 nan 8.190 nan 0.000 0.460 118 T N 6.856 121.200 114.554 -0.350 0.000 2.737 118 T HA 0.346 4.706 4.350 0.016 0.000 0.296 118 T C 1.439 176.156 174.700 0.028 0.000 0.922 118 T CA -0.072 61.981 62.100 -0.079 0.000 1.079 118 T CB 0.703 69.578 68.868 0.011 0.000 0.892 118 T HN 0.427 nan 8.240 nan 0.000 0.514 119 I N 1.778 122.442 120.570 0.158 0.000 2.252 119 I HA -0.063 4.117 4.170 0.016 0.000 0.245 119 I C 0.416 176.843 176.117 0.517 0.000 1.102 119 I CA 1.191 62.617 61.300 0.211 0.000 1.385 119 I CB 0.086 38.156 38.000 0.116 0.000 1.064 119 I HN 0.549 nan 8.210 nan 0.000 0.414 120 Y N 0.051 120.605 120.300 0.423 0.000 2.349 120 Y HA 0.340 4.901 4.550 0.019 0.000 0.324 120 Y C -0.399 175.737 175.900 0.393 0.000 1.005 120 Y CA -1.025 57.404 58.100 0.547 0.000 1.240 120 Y CB 0.575 39.442 38.460 0.678 0.000 1.117 120 Y HN 0.022 nan 8.280 nan 0.000 0.463 121 H N 6.091 125.059 119.070 -0.170 0.000 2.534 121 H HA 0.223 4.787 4.556 0.012 0.000 0.250 121 H C -0.774 174.323 175.328 -0.384 0.000 1.256 121 H CA -0.086 55.761 56.048 -0.335 0.000 1.000 121 H CB 0.047 29.678 29.762 -0.218 0.000 1.801 121 H HN 0.827 nan 8.280 nan 0.000 0.569 122 W N -0.477 120.277 121.300 -0.911 0.000 0.882 122 W HA -0.217 4.442 4.660 -0.001 0.000 0.228 122 W C -0.221 176.313 176.519 0.026 0.000 0.954 122 W CA 0.653 57.708 57.345 -0.483 0.000 0.359 122 W CB -1.945 27.269 29.460 -0.411 0.000 1.954 122 W HN 0.555 nan 8.180 nan 0.000 1.129 123 D N 1.666 122.240 120.400 0.290 0.000 2.896 123 D HA 0.399 5.048 4.640 0.016 0.000 0.240 123 D C 0.365 176.948 176.300 0.472 0.000 1.193 123 D CA -0.280 53.980 54.000 0.433 0.000 0.983 123 D CB -0.511 40.531 40.800 0.402 0.000 1.074 123 D HN 0.100 nan 8.370 nan 0.000 0.496 124 L N 1.014 122.588 121.223 0.584 0.000 2.514 124 L HA 0.186 4.535 4.340 0.016 0.000 0.280 124 L C -2.320 174.541 176.870 -0.015 0.000 1.223 124 L CA -1.045 53.992 54.840 0.327 0.000 0.864 124 L CB 0.156 42.371 42.059 0.260 0.000 1.118 124 L HN 0.011 nan 8.230 nan 0.000 0.494 125 P HA -0.061 nan 4.420 nan 0.000 0.263 125 P C 0.151 177.333 177.300 -0.197 0.000 1.195 125 P CA 0.242 63.153 63.100 -0.315 0.000 0.762 125 P CB 0.214 31.539 31.700 -0.626 0.000 0.799 126 F N 5.069 124.917 119.950 -0.171 0.000 2.154 126 F HA -0.299 4.237 4.527 0.015 0.000 0.301 126 F C 2.096 177.783 175.800 -0.189 0.000 1.087 126 F CA 2.198 60.117 58.000 -0.135 0.000 1.274 126 F CB -0.716 38.242 39.000 -0.070 0.000 1.009 126 F HN 0.366 nan 8.300 nan 0.000 0.485 127 A N 0.178 122.861 122.820 -0.229 0.000 1.978 127 A HA -0.149 4.180 4.320 0.016 0.000 0.220 127 A C 2.293 179.581 177.584 -0.493 0.000 1.170 127 A CA 1.830 53.664 52.037 -0.337 0.000 0.636 127 A CB -1.045 17.808 19.000 -0.245 0.000 0.810 127 A HN 0.505 nan 8.150 nan 0.000 0.448 128 L N -1.494 119.387 121.223 -0.571 0.000 2.179 128 L HA -0.133 4.216 4.340 0.016 0.000 0.208 128 L C 2.719 179.307 176.870 -0.469 0.000 1.096 128 L CA 1.269 55.692 54.840 -0.695 0.000 0.779 128 L CB -0.445 41.111 42.059 -0.839 0.000 0.922 128 L HN 0.412 nan 8.230 nan 0.000 0.443 129 Q N 0.958 120.500 119.800 -0.430 0.000 2.181 129 Q HA -0.175 4.174 4.340 0.016 0.000 0.205 129 Q C 2.107 177.890 176.000 -0.361 0.000 0.980 129 Q CA 1.632 57.233 55.803 -0.336 0.000 0.862 129 Q CB -0.352 28.191 28.738 -0.325 0.000 0.905 129 Q HN 0.479 nan 8.270 nan 0.000 0.429 130 L N -0.364 120.552 121.223 -0.512 0.000 2.265 130 L HA -0.144 4.206 4.340 0.016 0.000 0.215 130 L C 1.505 178.242 176.870 -0.221 0.000 1.117 130 L CA 1.245 55.852 54.840 -0.389 0.000 0.782 130 L CB -0.178 41.634 42.059 -0.412 0.000 0.914 130 L HN 0.092 nan 8.230 nan 0.000 0.441 131 K N -0.481 119.792 120.400 -0.211 0.000 2.437 131 K HA 0.252 4.581 4.320 0.016 0.000 0.205 131 K C 1.026 177.672 176.600 0.076 0.000 1.026 131 K CA 0.496 56.746 56.287 -0.061 0.000 1.153 131 K CB 0.776 33.219 32.500 -0.095 0.000 0.863 131 K HN 0.276 nan 8.250 nan 0.000 0.502 132 G N 0.183 108.984 108.800 0.001 0.000 2.218 132 G HA2 -0.245 3.724 3.960 0.016 0.000 0.216 132 G HA3 -0.245 3.724 3.960 0.016 0.000 0.216 132 G C 0.708 175.642 174.900 0.056 0.000 0.994 132 G CA -0.145 44.980 45.100 0.041 0.000 0.637 132 G HN 0.581 nan 8.290 nan 0.000 0.505 133 G N -0.191 108.636 108.800 0.046 0.000 2.634 133 G HA2 -0.358 3.612 3.960 0.016 0.000 0.309 133 G HA3 -0.358 3.612 3.960 0.016 0.000 0.309 133 G C 0.941 175.771 174.900 -0.116 0.000 1.265 133 G CA 1.217 46.273 45.100 -0.073 0.000 0.998 133 G HN 1.105 nan 8.290 nan 0.000 0.551 134 W N 1.308 122.645 121.300 0.062 0.000 2.611 134 W HA 0.323 4.991 4.660 0.013 0.000 0.251 134 W C 2.865 179.312 176.519 -0.120 0.000 1.265 134 W CA 1.123 58.428 57.345 -0.067 0.000 1.295 134 W CB -0.223 29.147 29.460 -0.151 0.000 1.129 134 W HN 0.715 nan 8.180 nan 0.000 0.630 135 A N -0.153 122.708 122.820 0.069 0.000 2.067 135 A HA -0.068 4.261 4.320 0.016 0.000 0.217 135 A C 1.076 178.669 177.584 0.015 0.000 1.156 135 A CA 0.543 52.596 52.037 0.026 0.000 0.683 135 A CB -0.399 18.624 19.000 0.038 0.000 0.808 135 A HN 0.091 nan 8.150 nan 0.000 0.455 136 N N 0.213 118.899 118.700 -0.024 0.000 2.419 136 N HA 0.174 4.923 4.740 0.016 0.000 0.264 136 N C 0.801 176.177 175.510 -0.224 0.000 1.031 136 N CA -0.260 52.730 53.050 -0.100 0.000 0.951 136 N CB 0.639 39.080 38.487 -0.076 0.000 1.101 136 N HN 0.262 nan 8.380 nan 0.000 0.488 137 R N 2.120 122.532 120.500 -0.146 0.000 2.139 137 R HA -0.143 4.207 4.340 0.016 0.000 0.243 137 R C 0.956 177.077 176.300 -0.299 0.000 1.145 137 R CA 1.385 57.401 56.100 -0.139 0.000 0.976 137 R CB 0.143 30.408 30.300 -0.059 0.000 0.866 137 R HN 0.699 nan 8.270 nan 0.000 0.449 138 E N 0.374 120.283 120.200 -0.485 0.000 2.333 138 E HA -0.195 4.165 4.350 0.016 0.000 0.198 138 E C 1.808 177.541 176.600 -1.445 0.000 1.007 138 E CA 0.528 56.443 56.400 -0.809 0.000 0.845 138 E CB -0.127 29.120 29.700 -0.755 0.000 0.766 138 E HN 0.364 nan 8.360 nan 0.000 0.507 139 I N 0.628 120.413 120.570 -1.309 0.000 2.423 139 I HA -0.288 3.891 4.170 0.016 0.000 0.254 139 I C 2.191 178.165 176.117 -0.238 0.000 1.151 139 I CA 0.858 61.664 61.300 -0.822 0.000 1.421 139 I CB 0.006 37.701 38.000 -0.508 0.000 1.079 139 I HN 0.037 nan 8.210 nan 0.000 0.431 140 A N 0.309 123.016 122.820 -0.189 0.000 1.940 140 A HA -0.252 4.077 4.320 0.016 0.000 0.219 140 A C 1.929 179.527 177.584 0.023 0.000 1.176 140 A CA 2.187 54.223 52.037 -0.002 0.000 0.631 140 A CB -0.652 18.336 19.000 -0.021 0.000 0.814 140 A HN 0.468 nan 8.150 nan 0.000 0.446 141 D N -0.825 119.513 120.400 -0.103 0.000 2.084 141 D HA -0.153 4.496 4.640 0.016 0.000 0.196 141 D C 1.864 178.267 176.300 0.172 0.000 0.985 141 D CA 1.099 55.098 54.000 -0.003 0.000 0.826 141 D CB -0.491 40.287 40.800 -0.036 0.000 0.978 141 D HN 0.676 nan 8.370 nan 0.000 0.456 142 W N 0.856 122.242 121.300 0.144 0.000 2.335 142 W HA -0.140 4.528 4.660 0.014 0.000 0.311 142 W C 2.311 179.021 176.519 0.318 0.000 1.213 142 W CA -0.006 57.480 57.345 0.234 0.000 1.274 142 W CB -1.685 27.920 29.460 0.240 0.000 1.148 142 W HN -0.033 nan 8.180 nan 0.000 0.498 143 F N 1.168 121.322 119.950 0.340 0.000 2.186 143 F HA -0.058 4.478 4.527 0.015 0.000 0.299 143 F C 2.379 178.162 175.800 -0.028 0.000 1.090 143 F CA 1.955 60.008 58.000 0.090 0.000 1.307 143 F CB -0.770 38.312 39.000 0.138 0.000 1.019 143 F HN -0.151 nan 8.300 nan 0.000 0.489 144 A N -0.048 122.792 122.820 0.033 0.000 1.877 144 A HA -0.265 4.064 4.320 0.016 0.000 0.216 144 A C 2.240 179.727 177.584 -0.162 0.000 1.186 144 A CA 1.867 53.849 52.037 -0.092 0.000 0.620 144 A CB -1.056 17.952 19.000 0.013 0.000 0.822 144 A HN 0.566 nan 8.150 nan 0.000 0.443 145 E N -1.693 118.489 120.200 -0.030 0.000 2.077 145 E HA -0.248 4.111 4.350 0.016 0.000 0.193 145 E C 1.887 178.429 176.600 -0.096 0.000 0.989 145 E CA 1.490 57.879 56.400 -0.018 0.000 0.800 145 E CB -0.391 29.370 29.700 0.102 0.000 0.746 145 E HN 0.667 nan 8.360 nan 0.000 0.452 146 Y N 1.592 121.703 120.300 -0.315 0.000 2.114 146 Y HA -0.166 4.393 4.550 0.015 0.000 0.284 146 Y C 2.429 177.915 175.900 -0.691 0.000 1.143 146 Y CA 1.875 59.657 58.100 -0.530 0.000 1.135 146 Y CB -0.815 37.014 38.460 -1.052 0.000 0.980 146 Y HN 0.005 nan 8.280 nan 0.000 0.499 147 S N 0.705 115.721 115.700 -1.140 0.000 2.372 147 S HA -0.296 4.184 4.470 0.016 0.000 0.227 147 S C 2.131 175.857 174.600 -1.456 0.000 1.044 147 S CA 1.731 59.018 58.200 -1.522 0.000 1.050 147 S CB -0.518 61.872 63.200 -1.349 0.000 0.901 147 S HN 0.494 nan 8.310 nan 0.000 0.447 148 R N 0.624 120.668 120.500 -0.761 0.000 2.103 148 R HA -0.122 4.227 4.340 0.016 0.000 0.242 148 R C 2.122 178.213 176.300 -0.348 0.000 1.142 148 R CA 1.573 57.435 56.100 -0.396 0.000 0.960 148 R CB -0.499 29.691 30.300 -0.183 0.000 0.858 148 R HN 0.280 nan 8.270 nan 0.000 0.439 149 V N 1.244 120.956 119.914 -0.336 0.000 2.343 149 V HA -0.272 3.857 4.120 0.016 0.000 0.247 149 V C 2.365 178.266 176.094 -0.321 0.000 1.051 149 V CA 1.774 63.930 62.300 -0.239 0.000 1.036 149 V CB -0.375 31.377 31.823 -0.118 0.000 0.654 149 V HN 0.355 nan 8.190 nan 0.000 0.451 150 L N -1.374 119.579 121.223 -0.451 0.000 1.994 150 L HA -0.144 4.205 4.340 0.016 0.000 0.208 150 L C 2.555 179.362 176.870 -0.105 0.000 1.071 150 L CA 1.589 56.264 54.840 -0.275 0.000 0.745 150 L CB -0.757 41.144 42.059 -0.264 0.000 0.892 150 L HN 0.248 nan 8.230 nan 0.000 0.431 151 F N 0.720 120.448 119.950 -0.370 0.000 2.091 151 F HA -0.258 4.278 4.527 0.016 0.000 0.299 151 F C 2.619 178.300 175.800 -0.198 0.000 1.103 151 F CA 1.473 59.232 58.000 -0.402 0.000 1.228 151 F CB -1.062 37.663 39.000 -0.459 0.000 0.984 151 F HN 0.104 nan 8.300 nan 0.000 0.477 152 E N -0.100 120.081 120.200 -0.031 0.000 2.106 152 E HA -0.132 4.227 4.350 0.016 0.000 0.192 152 E C 2.034 178.584 176.600 -0.084 0.000 0.984 152 E CA 1.042 57.407 56.400 -0.059 0.000 0.806 152 E CB -0.126 29.524 29.700 -0.084 0.000 0.750 152 E HN 0.304 nan 8.360 nan 0.000 0.458 153 N N -1.010 117.559 118.700 -0.217 0.000 2.290 153 N HA -0.047 4.702 4.740 0.016 0.000 0.179 153 N C 0.658 176.062 175.510 -0.177 0.000 1.016 153 N CA 0.836 53.675 53.050 -0.352 0.000 0.871 153 N CB 0.209 38.234 38.487 -0.770 0.000 0.987 153 N HN 0.170 nan 8.380 nan 0.000 0.431 154 F N -0.484 119.609 119.950 0.239 0.000 2.746 154 F HA 0.367 4.904 4.527 0.016 0.000 0.313 154 F C 2.221 178.248 175.800 0.378 0.000 1.095 154 F CA -0.506 57.676 58.000 0.304 0.000 1.224 154 F CB -0.580 38.645 39.000 0.375 0.000 1.060 154 F HN -0.110 nan 8.300 nan 0.000 0.584 155 G N 0.606 109.718 108.800 0.519 0.000 2.598 155 G HA2 -0.186 3.784 3.960 0.016 0.000 0.215 155 G HA3 -0.186 3.784 3.960 0.016 0.000 0.215 155 G C 1.376 176.422 174.900 0.244 0.000 1.131 155 G CA 0.972 46.341 45.100 0.448 0.000 0.785 155 G HN 0.408 nan 8.290 nan 0.000 0.539 156 D N 0.642 121.155 120.400 0.188 0.000 2.219 156 D HA -0.092 4.557 4.640 0.016 0.000 0.205 156 D C 2.170 178.552 176.300 0.137 0.000 0.970 156 D CA 0.709 54.783 54.000 0.123 0.000 0.851 156 D CB -0.163 40.696 40.800 0.099 0.000 0.943 156 D HN 0.359 nan 8.370 nan 0.000 0.488 157 R N -0.272 120.340 120.500 0.186 0.000 2.225 157 R HA 0.242 4.592 4.340 0.016 0.000 0.194 157 R C 0.278 176.652 176.300 0.124 0.000 0.949 157 R CA -0.057 56.129 56.100 0.143 0.000 1.088 157 R CB 0.987 31.370 30.300 0.139 0.000 1.106 157 R HN -0.048 nan 8.270 nan 0.000 0.566 158 V N 2.746 122.762 119.914 0.170 0.000 2.461 158 V HA 0.135 4.264 4.120 0.016 0.000 0.275 158 V C 0.536 176.747 176.094 0.196 0.000 1.047 158 V CA 0.148 62.458 62.300 0.016 0.000 0.955 158 V CB 1.561 33.208 31.823 -0.293 0.000 0.988 158 V HN 0.184 nan 8.190 nan 0.000 0.471 159 K N 2.382 122.797 120.400 0.025 0.000 2.438 159 K HA 0.295 4.625 4.320 0.016 0.000 0.206 159 K C -0.104 176.559 176.600 0.105 0.000 1.081 159 K CA -0.001 56.397 56.287 0.184 0.000 1.053 159 K CB 0.614 33.171 32.500 0.096 0.000 0.908 159 K HN 0.541 nan 8.250 nan 0.000 0.556 160 N N 0.430 118.936 118.700 -0.324 0.000 2.442 160 N HA 0.232 4.981 4.740 0.016 0.000 0.274 160 N C -1.258 173.895 175.510 -0.596 0.000 1.002 160 N CA -0.291 52.417 53.050 -0.570 0.000 0.910 160 N CB 1.109 38.644 38.487 -1.586 0.000 1.244 160 N HN -0.087 nan 8.380 nan 0.000 0.492 161 W N 1.979 123.154 121.300 -0.209 0.000 2.819 161 W HA 0.590 5.259 4.660 0.015 0.000 0.337 161 W C -0.225 176.231 176.519 -0.105 0.000 1.077 161 W CA -0.507 56.731 57.345 -0.178 0.000 1.226 161 W CB 1.392 30.686 29.460 -0.277 0.000 1.419 161 W HN 0.212 nan 8.180 nan 0.000 0.502 162 I N 2.534 123.187 120.570 0.139 0.000 2.418 162 I HA 0.172 4.352 4.170 0.016 0.000 0.287 162 I C 1.304 177.486 176.117 0.108 0.000 1.008 162 I CA -0.389 60.943 61.300 0.053 0.000 1.104 162 I CB 2.119 40.136 38.000 0.028 0.000 1.264 162 I HN 0.646 nan 8.210 nan 0.000 0.438 163 T N 4.739 119.358 114.554 0.109 0.000 2.614 163 T HA 0.038 4.397 4.350 0.016 0.000 0.263 163 T C 0.588 175.474 174.700 0.310 0.000 1.055 163 T CA 0.900 63.175 62.100 0.292 0.000 1.162 163 T CB -0.121 68.981 68.868 0.391 0.000 0.863 163 T HN 0.342 nan 8.240 nan 0.000 0.414 164 L N 1.484 122.757 121.223 0.083 0.000 2.386 164 L HA 0.552 4.901 4.340 0.016 0.000 0.271 164 L C -0.785 176.011 176.870 -0.122 0.000 0.993 164 L CA -1.081 53.766 54.840 0.012 0.000 0.819 164 L CB 1.805 43.750 42.059 -0.190 0.000 1.294 164 L HN 0.122 nan 8.230 nan 0.000 0.414 165 N N 2.250 120.903 118.700 -0.078 0.000 2.414 165 N HA 0.138 4.887 4.740 0.016 0.000 0.256 165 N C -0.604 174.878 175.510 -0.048 0.000 1.029 165 N CA -0.093 52.820 53.050 -0.229 0.000 0.948 165 N CB 0.470 38.533 38.487 -0.706 0.000 1.102 165 N HN 0.581 nan 8.380 nan 0.000 0.496 166 E N 1.929 122.069 120.200 -0.099 0.000 2.222 166 E HA -0.176 4.183 4.350 0.016 0.000 0.189 166 E C -1.750 174.819 176.600 -0.051 0.000 1.415 166 E CA 0.070 56.489 56.400 0.032 0.000 0.689 166 E CB -0.654 29.179 29.700 0.221 0.000 1.107 166 E HN 0.670 nan 8.360 nan 0.000 0.350 167 P HA -0.203 nan 4.420 nan 0.000 0.220 167 P C 1.284 178.484 177.300 -0.166 0.000 1.148 167 P CA 1.111 63.970 63.100 -0.402 0.000 0.803 167 P CB -0.081 31.153 31.700 -0.775 0.000 0.782 168 W N 1.163 122.391 121.300 -0.121 0.000 2.355 168 W HA -0.194 4.472 4.660 0.010 0.000 0.309 168 W C 1.980 178.338 176.519 -0.268 0.000 1.206 168 W CA 1.426 58.735 57.345 -0.060 0.000 1.284 168 W CB -0.882 28.546 29.460 -0.054 0.000 1.145 168 W HN -0.304 nan 8.180 nan 0.000 0.502 169 V N 0.298 120.187 119.914 -0.043 0.000 2.261 169 V HA -0.351 3.778 4.120 0.016 0.000 0.246 169 V C 2.191 177.888 176.094 -0.661 0.000 1.047 169 V CA 1.955 64.031 62.300 -0.374 0.000 1.015 169 V CB -1.539 30.135 31.823 -0.249 0.000 0.642 169 V HN 0.153 nan 8.190 nan 0.000 0.446 170 V N 0.377 119.906 119.914 -0.643 0.000 2.250 170 V HA -0.362 3.767 4.120 0.016 0.000 0.250 170 V C 2.680 178.553 176.094 -0.369 0.000 1.060 170 V CA 2.548 64.505 62.300 -0.572 0.000 1.030 170 V CB -1.253 30.268 31.823 -0.504 0.000 0.643 170 V HN 0.589 nan 8.190 nan 0.000 0.445 171 A N -0.245 122.311 122.820 -0.441 0.000 1.832 171 A HA -0.099 4.230 4.320 0.016 0.000 0.214 171 A C 2.094 179.370 177.584 -0.514 0.000 1.200 171 A CA 1.854 53.630 52.037 -0.435 0.000 0.610 171 A CB -0.451 18.265 19.000 -0.472 0.000 0.842 171 A HN 0.400 nan 8.150 nan 0.000 0.444 172 I N -0.207 119.803 120.570 -0.932 0.000 2.339 172 I HA -0.080 4.099 4.170 0.016 0.000 0.245 172 I C 2.413 177.849 176.117 -1.135 0.000 1.096 172 I CA 1.003 61.592 61.300 -1.185 0.000 1.408 172 I CB -1.275 35.564 38.000 -1.934 0.000 1.092 172 I HN 0.114 nan 8.210 nan 0.000 0.423 173 V N 1.133 120.425 119.914 -1.037 0.000 2.719 173 V HA -0.019 4.110 4.120 0.016 0.000 0.252 173 V C 2.538 178.340 176.094 -0.486 0.000 1.065 173 V CA 1.634 63.512 62.300 -0.703 0.000 1.086 173 V CB -1.114 30.310 31.823 -0.665 0.000 0.700 173 V HN 0.476 nan 8.190 nan 0.000 0.467 174 G N -0.770 107.744 108.800 -0.476 0.000 2.408 174 G HA2 -0.137 3.832 3.960 0.016 0.000 0.215 174 G HA3 -0.137 3.832 3.960 0.016 0.000 0.215 174 G C 1.155 175.710 174.900 -0.574 0.000 1.156 174 G CA 0.650 45.448 45.100 -0.504 0.000 0.793 174 G HN 0.670 nan 8.290 nan 0.000 0.535 175 H N -1.977 116.908 119.070 -0.308 0.000 3.241 175 H HA 0.348 4.915 4.556 0.019 0.000 0.260 175 H C 1.506 176.708 175.328 -0.209 0.000 1.084 175 H CA -0.277 55.642 56.048 -0.215 0.000 1.203 175 H CB 0.713 30.367 29.762 -0.179 0.000 1.524 175 H HN 0.245 nan 8.280 nan 0.000 0.521 176 L N -0.877 120.225 121.223 -0.201 0.000 2.433 176 L HA 0.144 4.493 4.340 0.016 0.000 0.200 176 L C 1.016 177.899 176.870 0.021 0.000 1.059 176 L CA 1.238 55.983 54.840 -0.158 0.000 0.835 176 L CB -0.231 41.644 42.059 -0.307 0.000 1.076 176 L HN 0.053 nan 8.230 nan 0.000 0.481 177 Y N 0.616 120.828 120.300 -0.148 0.000 2.448 177 Y HA 0.415 4.972 4.550 0.012 0.000 0.289 177 Y C 2.034 177.886 175.900 -0.080 0.000 1.114 177 Y CA 0.018 58.054 58.100 -0.106 0.000 1.235 177 Y CB -0.861 37.517 38.460 -0.136 0.000 1.045 177 Y HN 0.295 nan 8.280 nan 0.000 0.554 178 G N -0.460 108.361 108.800 0.034 0.000 2.148 178 G HA2 -0.285 3.685 3.960 0.016 0.000 0.254 178 G HA3 -0.285 3.685 3.960 0.016 0.000 0.254 178 G C 1.034 175.988 174.900 0.091 0.000 0.981 178 G CA 0.588 45.699 45.100 0.018 0.000 0.670 178 G HN 0.272 nan 8.290 nan 0.000 0.528 179 V N -0.375 119.579 119.914 0.066 0.000 3.052 179 V HA 0.162 4.291 4.120 0.016 0.000 0.254 179 V C 1.276 177.519 176.094 0.248 0.000 1.100 179 V CA 1.515 63.919 62.300 0.173 0.000 1.112 179 V CB -0.225 31.656 31.823 0.097 0.000 0.738 179 V HN 0.651 nan 8.190 nan 0.000 0.469 180 H N -1.323 117.582 119.070 -0.275 0.000 2.710 180 H HA 0.659 5.216 4.556 0.001 0.000 0.361 180 H C 0.270 174.726 175.328 -1.453 0.000 1.175 180 H CA -0.669 54.986 56.048 -0.655 0.000 1.206 180 H CB 1.617 31.181 29.762 -0.330 0.000 1.750 180 H HN 0.315 nan 8.280 nan 0.000 0.553 181 A N 2.244 123.802 122.820 -2.104 0.000 2.561 181 A HA 0.013 4.342 4.320 0.016 0.000 0.234 181 A C -1.661 175.450 177.584 -0.788 0.000 1.055 181 A CA -0.752 50.331 52.037 -1.591 0.000 0.756 181 A CB -0.180 17.880 19.000 -1.567 0.000 0.986 181 A HN 0.596 nan 8.150 nan 0.000 0.505 182 P HA 0.148 nan 4.420 nan 0.000 0.257 182 P C 0.666 177.826 177.300 -0.234 0.000 1.325 182 P CA 0.884 63.760 63.100 -0.374 0.000 0.850 182 P CB -0.031 31.543 31.700 -0.210 0.000 1.324 183 G N 0.313 108.904 108.800 -0.348 0.000 2.212 183 G HA2 -0.271 3.699 3.960 0.016 0.000 0.255 183 G HA3 -0.271 3.699 3.960 0.016 0.000 0.255 183 G C -0.302 174.590 174.900 -0.013 0.000 1.062 183 G CA 0.129 45.229 45.100 -0.001 0.000 0.815 183 G HN 0.449 nan 8.290 nan 0.000 0.497 184 M N -0.461 119.068 119.600 -0.119 0.000 2.598 184 M HA 0.768 5.258 4.480 0.016 0.000 0.317 184 M C 0.325 176.611 176.300 -0.024 0.000 1.201 184 M CA -0.949 54.322 55.300 -0.049 0.000 0.971 184 M CB 0.998 33.574 32.600 -0.041 0.000 1.657 184 M HN 0.097 nan 8.290 nan 0.000 0.470 185 R N 2.537 123.042 120.500 0.009 0.000 2.639 185 R HA 0.273 4.622 4.340 0.016 0.000 0.273 185 R C -1.674 174.638 176.300 0.021 0.000 1.732 185 R CA -0.409 55.702 56.100 0.019 0.000 1.586 185 R CB 0.489 30.809 30.300 0.033 0.000 1.263 185 R HN 0.584 nan 8.270 nan 0.000 0.615 186 D N 2.369 122.779 120.400 0.017 0.000 2.763 186 D HA 0.096 4.746 4.640 0.016 0.000 0.235 186 D C 0.312 176.617 176.300 0.009 0.000 1.334 186 D CA -0.446 53.573 54.000 0.032 0.000 0.950 186 D CB 1.719 42.548 40.800 0.048 0.000 1.433 186 D HN 0.301 nan 8.370 nan 0.000 0.580 187 I N 3.691 124.241 120.570 -0.034 0.000 2.394 187 I HA -0.215 3.965 4.170 0.016 0.000 0.251 187 I C 1.074 177.107 176.117 -0.139 0.000 1.136 187 I CA 1.062 62.242 61.300 -0.201 0.000 1.425 187 I CB 0.142 37.815 38.000 -0.546 0.000 1.079 187 I HN 0.407 nan 8.210 nan 0.000 0.425 188 Y N -0.444 119.780 120.300 -0.127 0.000 2.263 188 Y HA -0.150 4.409 4.550 0.015 0.000 0.292 188 Y C 2.430 178.343 175.900 0.021 0.000 1.130 188 Y CA 1.262 59.372 58.100 0.016 0.000 1.179 188 Y CB -0.845 37.634 38.460 0.032 0.000 0.998 188 Y HN -0.052 nan 8.280 nan 0.000 0.532 189 V N -0.209 119.792 119.914 0.144 0.000 2.343 189 V HA -0.323 3.807 4.120 0.016 0.000 0.247 189 V C 2.511 178.565 176.094 -0.065 0.000 1.051 189 V CA 1.751 64.081 62.300 0.049 0.000 1.036 189 V CB -1.306 30.552 31.823 0.058 0.000 0.654 189 V HN 0.453 nan 8.190 nan 0.000 0.451 190 A N -0.791 121.964 122.820 -0.109 0.000 1.933 190 A HA -0.191 4.138 4.320 0.016 0.000 0.218 190 A C 1.990 179.342 177.584 -0.387 0.000 1.175 190 A CA 1.845 53.702 52.037 -0.299 0.000 0.628 190 A CB -0.650 18.133 19.000 -0.361 0.000 0.814 190 A HN 0.498 nan 8.150 nan 0.000 0.444 191 F N -0.587 119.278 119.950 -0.141 0.000 2.512 191 F HA 0.083 4.622 4.527 0.019 0.000 0.296 191 F C 2.413 178.165 175.800 -0.080 0.000 1.110 191 F CA 0.852 58.773 58.000 -0.131 0.000 1.446 191 F CB -0.096 38.812 39.000 -0.152 0.000 1.092 191 F HN 0.087 nan 8.300 nan 0.000 0.554 192 R N -0.137 120.426 120.500 0.104 0.000 2.115 192 R HA -0.083 4.266 4.340 0.016 0.000 0.230 192 R C 2.422 178.764 176.300 0.070 0.000 1.111 192 R CA 1.067 57.229 56.100 0.103 0.000 0.976 192 R CB -0.572 29.782 30.300 0.090 0.000 0.870 192 R HN 0.243 nan 8.270 nan 0.000 0.445 193 A N 0.656 123.433 122.820 -0.071 0.000 1.877 193 A HA -0.121 4.208 4.320 0.016 0.000 0.216 193 A C 2.311 179.845 177.584 -0.084 0.000 1.186 193 A CA 1.368 53.323 52.037 -0.136 0.000 0.620 193 A CB -0.631 18.074 19.000 -0.492 0.000 0.822 193 A HN 0.103 nan 8.150 nan 0.000 0.443 194 V N -0.347 119.511 119.914 -0.093 0.000 2.252 194 V HA -0.351 3.778 4.120 0.016 0.000 0.249 194 V C 2.511 178.732 176.094 0.211 0.000 1.056 194 V CA 2.748 65.074 62.300 0.043 0.000 1.022 194 V CB -1.026 30.763 31.823 -0.057 0.000 0.641 194 V HN 0.825 nan 8.190 nan 0.000 0.445 195 H N 0.620 119.775 119.070 0.142 0.000 2.321 195 H HA -0.111 4.454 4.556 0.015 0.000 0.300 195 H C 2.243 177.674 175.328 0.172 0.000 1.087 195 H CA 2.076 58.260 56.048 0.228 0.000 1.319 195 H CB -0.151 29.738 29.762 0.212 0.000 1.379 195 H HN 0.357 nan 8.280 nan 0.000 0.501 196 N N 0.088 118.873 118.700 0.143 0.000 2.244 196 N HA -0.108 4.641 4.740 0.016 0.000 0.183 196 N C 2.097 177.676 175.510 0.116 0.000 1.016 196 N CA 0.871 53.984 53.050 0.105 0.000 0.866 196 N CB -0.252 38.333 38.487 0.164 0.000 0.980 196 N HN 0.362 nan 8.380 nan 0.000 0.430 197 L N 0.589 121.832 121.223 0.033 0.000 2.042 197 L HA -0.136 4.213 4.340 0.016 0.000 0.210 197 L C 2.254 179.098 176.870 -0.043 0.000 1.076 197 L CA 0.868 55.596 54.840 -0.186 0.000 0.749 197 L CB -0.389 41.454 42.059 -0.360 0.000 0.893 197 L HN 0.121 nan 8.230 nan 0.000 0.432 198 L N -0.761 120.507 121.223 0.075 0.000 2.017 198 L HA -0.219 4.131 4.340 0.016 0.000 0.208 198 L C 2.840 179.753 176.870 0.071 0.000 1.073 198 L CA 1.404 56.310 54.840 0.111 0.000 0.745 198 L CB -0.362 41.761 42.059 0.106 0.000 0.894 198 L HN 0.197 nan 8.230 nan 0.000 0.432 199 R N -0.442 120.043 120.500 -0.025 0.000 2.092 199 R HA -0.092 4.258 4.340 0.016 0.000 0.231 199 R C 2.390 178.723 176.300 0.055 0.000 1.119 199 R CA 1.178 57.265 56.100 -0.022 0.000 0.970 199 R CB -0.534 29.719 30.300 -0.078 0.000 0.864 199 R HN 0.338 nan 8.270 nan 0.000 0.440 200 A N 0.959 123.834 122.820 0.092 0.000 1.877 200 A HA -0.248 4.082 4.320 0.016 0.000 0.216 200 A C 2.004 179.730 177.584 0.237 0.000 1.186 200 A CA 1.854 53.999 52.037 0.179 0.000 0.620 200 A CB -0.831 18.260 19.000 0.151 0.000 0.822 200 A HN 0.501 nan 8.150 nan 0.000 0.443 201 H N 0.196 119.275 119.070 0.016 0.000 2.289 201 H HA -0.104 4.462 4.556 0.016 0.000 0.294 201 H C 2.067 177.449 175.328 0.089 0.000 1.095 201 H CA 2.606 58.693 56.048 0.065 0.000 1.256 201 H CB -0.356 29.383 29.762 -0.039 0.000 1.359 201 H HN 0.374 nan 8.280 nan 0.000 0.487 202 A N 1.039 123.807 122.820 -0.085 0.000 1.933 202 A HA -0.135 4.194 4.320 0.016 0.000 0.218 202 A C 2.468 179.998 177.584 -0.091 0.000 1.175 202 A CA 1.486 53.434 52.037 -0.150 0.000 0.628 202 A CB -0.440 18.555 19.000 -0.008 0.000 0.814 202 A HN 0.503 nan 8.150 nan 0.000 0.444 203 R N -0.560 119.942 120.500 0.004 0.000 2.092 203 R HA -0.073 4.276 4.340 0.016 0.000 0.231 203 R C 2.473 178.793 176.300 0.034 0.000 1.119 203 R CA 1.161 57.278 56.100 0.029 0.000 0.970 203 R CB -0.516 29.821 30.300 0.061 0.000 0.864 203 R HN 0.528 nan 8.270 nan 0.000 0.440 204 A N 0.911 123.775 122.820 0.074 0.000 1.877 204 A HA -0.116 4.213 4.320 0.016 0.000 0.216 204 A C 2.412 180.041 177.584 0.075 0.000 1.186 204 A CA 1.432 53.503 52.037 0.057 0.000 0.620 204 A CB -0.629 18.433 19.000 0.103 0.000 0.822 204 A HN 0.095 nan 8.150 nan 0.000 0.443 205 V N 0.236 120.088 119.914 -0.104 0.000 2.287 205 V HA -0.326 3.804 4.120 0.016 0.000 0.248 205 V C 2.528 178.607 176.094 -0.025 0.000 1.053 205 V CA 2.547 64.764 62.300 -0.139 0.000 1.027 205 V CB -0.753 30.894 31.823 -0.292 0.000 0.646 205 V HN 0.676 nan 8.190 nan 0.000 0.447 206 K N -0.108 120.272 120.400 -0.033 0.000 2.020 206 K HA -0.195 4.134 4.320 0.016 0.000 0.212 206 K C 2.007 178.608 176.600 0.002 0.000 1.050 206 K CA 1.969 58.246 56.287 -0.016 0.000 0.929 206 K CB -0.329 32.160 32.500 -0.017 0.000 0.714 206 K HN 0.330 nan 8.250 nan 0.000 0.443 207 V N 0.848 120.788 119.914 0.043 0.000 2.407 207 V HA -0.225 3.904 4.120 0.016 0.000 0.248 207 V C 2.005 178.121 176.094 0.036 0.000 1.055 207 V CA 1.809 64.149 62.300 0.066 0.000 1.049 207 V CB -0.624 31.265 31.823 0.110 0.000 0.662 207 V HN 0.325 nan 8.190 nan 0.000 0.455 208 F N 1.509 121.327 119.950 -0.220 0.000 2.126 208 F HA -0.191 4.346 4.527 0.017 0.000 0.299 208 F C 2.567 178.097 175.800 -0.450 0.000 1.096 208 F CA 1.627 59.180 58.000 -0.745 0.000 1.255 208 F CB -0.193 38.258 39.000 -0.916 0.000 0.997 208 F HN 0.005 nan 8.300 nan 0.000 0.479 209 R N 0.780 121.175 120.500 -0.175 0.000 2.159 209 R HA -0.149 4.200 4.340 0.016 0.000 0.237 209 R C 1.914 178.081 176.300 -0.221 0.000 1.131 209 R CA 1.572 57.558 56.100 -0.190 0.000 0.982 209 R CB -1.089 29.166 30.300 -0.075 0.000 0.868 209 R HN 0.499 nan 8.270 nan 0.000 0.453 210 E N -0.530 119.558 120.200 -0.188 0.000 2.299 210 E HA -0.048 4.311 4.350 0.016 0.000 0.193 210 E C 1.252 177.737 176.600 -0.191 0.000 0.998 210 E CA 1.404 57.713 56.400 -0.151 0.000 0.851 210 E CB 0.270 29.916 29.700 -0.089 0.000 0.795 210 E HN 0.480 nan 8.360 nan 0.000 0.492 211 T N -3.233 111.144 114.554 -0.295 0.000 2.954 211 T HA 0.156 4.516 4.350 0.016 0.000 0.252 211 T C 0.610 175.073 174.700 -0.395 0.000 0.983 211 T CA -0.268 61.670 62.100 -0.270 0.000 0.941 211 T CB 0.537 69.314 68.868 -0.153 0.000 1.141 211 T HN -0.106 nan 8.240 nan 0.000 0.500 212 V N 2.647 122.138 119.914 -0.705 0.000 2.313 212 V HA 0.399 4.528 4.120 0.016 0.000 0.262 212 V C 0.767 176.447 176.094 -0.690 0.000 1.011 212 V CA -0.899 60.937 62.300 -0.773 0.000 0.858 212 V CB 0.966 32.009 31.823 -1.299 0.000 1.104 212 V HN 0.268 nan 8.190 nan 0.000 0.456 213 K N 1.612 121.785 120.400 -0.378 0.000 2.283 213 K HA -0.070 4.259 4.320 0.016 0.000 0.202 213 K C 0.898 177.387 176.600 -0.186 0.000 1.048 213 K CA 1.309 57.437 56.287 -0.266 0.000 0.948 213 K CB 0.200 32.599 32.500 -0.168 0.000 0.742 213 K HN 0.794 nan 8.250 nan 0.000 0.458 214 D N -0.287 120.017 120.400 -0.159 0.000 2.463 214 D HA 0.089 4.738 4.640 0.016 0.000 0.224 214 D C 0.527 176.819 176.300 -0.013 0.000 1.174 214 D CA -0.283 53.678 54.000 -0.064 0.000 0.829 214 D CB 0.179 40.959 40.800 -0.033 0.000 0.993 214 D HN 0.011 nan 8.370 nan 0.000 0.497 215 G N -0.375 108.403 108.800 -0.037 0.000 2.667 215 G HA2 0.621 4.590 3.960 0.016 0.000 0.310 215 G HA3 0.621 4.590 3.960 0.016 0.000 0.310 215 G C -0.865 174.277 174.900 0.402 0.000 1.259 215 G CA -0.949 44.279 45.100 0.214 0.000 1.019 215 G HN 0.011 nan 8.290 nan 0.000 0.496 216 K N -0.495 120.180 120.400 0.458 0.000 2.378 216 K HA 0.585 4.915 4.320 0.016 0.000 0.252 216 K C -1.370 175.332 176.600 0.169 0.000 0.931 216 K CA -0.490 56.006 56.287 0.347 0.000 0.794 216 K CB 2.818 35.508 32.500 0.315 0.000 1.181 216 K HN 0.373 nan 8.250 nan 0.000 0.425 217 I N 1.244 121.747 120.570 -0.111 0.000 2.582 217 I HA 0.628 4.807 4.170 0.016 0.000 0.292 217 I C -0.514 175.251 176.117 -0.588 0.000 1.066 217 I CA -0.198 60.831 61.300 -0.452 0.000 1.053 217 I CB 1.782 39.111 38.000 -1.117 0.000 1.241 217 I HN 0.774 nan 8.210 nan 0.000 0.421 218 G N 6.324 114.549 108.800 -0.959 0.000 3.058 218 G HA2 0.702 4.672 3.960 0.016 0.000 0.282 218 G HA3 0.702 4.672 3.960 0.016 0.000 0.282 218 G C -1.767 172.789 174.900 -0.574 0.000 1.248 218 G CA -0.602 43.772 45.100 -1.210 0.000 0.822 218 G HN 0.718 nan 8.290 nan 0.000 0.579 219 I N -1.159 119.076 120.570 -0.558 0.000 2.828 219 I HA 0.590 4.770 4.170 0.016 0.000 0.295 219 I C -1.658 174.004 176.117 -0.758 0.000 1.459 219 I CA -0.813 60.158 61.300 -0.549 0.000 1.015 219 I CB 2.184 39.792 38.000 -0.652 0.000 1.345 219 I HN 0.403 nan 8.210 nan 0.000 0.449 220 V N 6.493 125.923 119.914 -0.805 0.000 2.555 220 V HA 0.581 4.710 4.120 0.016 0.000 0.302 220 V C -1.061 174.545 176.094 -0.813 0.000 1.038 220 V CA -0.337 61.587 62.300 -0.628 0.000 0.887 220 V CB 1.703 33.356 31.823 -0.283 0.000 0.991 220 V HN 0.468 nan 8.190 nan 0.000 0.434 221 F N 3.638 123.591 119.950 0.005 0.000 2.540 221 F HA 0.480 5.016 4.527 0.014 0.000 0.317 221 F C 0.510 176.361 175.800 0.086 0.000 1.104 221 F CA -1.279 56.738 58.000 0.027 0.000 0.913 221 F CB 1.395 40.465 39.000 0.117 0.000 1.170 221 F HN 0.569 nan 8.300 nan 0.000 0.450 222 N N 2.635 121.483 118.700 0.247 0.000 2.479 222 N HA 0.163 4.913 4.740 0.016 0.000 0.257 222 N C -1.155 174.457 175.510 0.171 0.000 1.232 222 N CA -0.089 53.067 53.050 0.177 0.000 0.920 222 N CB 0.837 39.387 38.487 0.104 0.000 1.105 222 N HN 0.644 nan 8.380 nan 0.000 0.444 223 N N -0.346 118.466 118.700 0.187 0.000 2.287 223 N HA 0.377 5.126 4.740 0.016 0.000 0.289 223 N C -0.891 174.716 175.510 0.162 0.000 1.066 223 N CA -0.670 52.520 53.050 0.234 0.000 0.841 223 N CB 2.326 41.074 38.487 0.434 0.000 1.599 223 N HN 0.744 nan 8.380 nan 0.000 0.476 224 G N 0.174 108.990 108.800 0.026 0.000 2.448 224 G HA2 0.354 4.323 3.960 0.016 0.000 0.324 224 G HA3 0.354 4.323 3.960 0.016 0.000 0.324 224 G C -1.525 173.223 174.900 -0.254 0.000 1.203 224 G CA -0.244 44.670 45.100 -0.310 0.000 0.954 224 G HN 0.427 nan 8.290 nan 0.000 0.480 225 Y N 2.301 122.473 120.300 -0.214 0.000 2.535 225 Y HA 0.562 5.121 4.550 0.014 0.000 0.349 225 Y C -1.055 174.580 175.900 -0.441 0.000 0.992 225 Y CA -2.178 55.785 58.100 -0.228 0.000 1.248 225 Y CB -0.235 38.231 38.460 0.009 0.000 1.124 225 Y HN 0.245 nan 8.280 nan 0.000 0.520 226 F N 4.099 123.958 119.950 -0.152 0.000 2.408 226 F HA 0.475 5.010 4.527 0.013 0.000 0.344 226 F C 0.191 175.728 175.800 -0.439 0.000 1.112 226 F CA -0.638 57.243 58.000 -0.198 0.000 1.096 226 F CB 1.153 40.155 39.000 0.004 0.000 1.129 226 F HN 0.355 nan 8.300 nan 0.000 0.486 227 E N 3.936 124.026 120.200 -0.182 0.000 2.288 227 E HA 0.384 4.743 4.350 0.016 0.000 0.268 227 E C -2.690 173.888 176.600 -0.037 0.000 0.885 227 E CA -2.368 53.900 56.400 -0.220 0.000 0.767 227 E CB 2.507 31.995 29.700 -0.353 0.000 1.220 227 E HN 0.197 nan 8.360 nan 0.000 0.427 228 P HA 0.101 nan 4.420 nan 0.000 0.284 228 P C -0.230 177.087 177.300 0.028 0.000 1.253 228 P CA -0.051 63.067 63.100 0.030 0.000 0.800 228 P CB 1.429 33.148 31.700 0.032 0.000 0.961 229 A N 2.883 125.734 122.820 0.052 0.000 1.969 229 A HA 0.027 4.356 4.320 0.016 0.000 0.218 229 A C 1.077 178.685 177.584 0.040 0.000 1.169 229 A CA 1.556 53.623 52.037 0.050 0.000 0.635 229 A CB -0.752 18.287 19.000 0.065 0.000 0.810 229 A HN 0.717 nan 8.150 nan 0.000 0.445 230 S N -3.588 112.137 115.700 0.041 0.000 2.595 230 S HA 0.593 5.072 4.470 0.016 0.000 0.281 230 S C 0.314 174.932 174.600 0.031 0.000 1.117 230 S CA 0.358 58.579 58.200 0.035 0.000 0.873 230 S CB 1.598 64.821 63.200 0.039 0.000 1.108 230 S HN 0.625 nan 8.310 nan 0.000 0.477 231 E N -0.043 120.172 120.200 0.025 0.000 2.515 231 E HA 0.192 4.551 4.350 0.016 0.000 0.201 231 E C 0.988 177.600 176.600 0.021 0.000 1.071 231 E CA 1.103 57.517 56.400 0.023 0.000 0.880 231 E CB -1.571 28.142 29.700 0.021 0.000 0.828 231 E HN 1.150 nan 8.360 nan 0.000 0.540 235 D N 1.125 121.551 120.400 0.043 0.000 2.194 235 D HA 0.085 4.734 4.640 0.016 0.000 0.204 235 D C 2.256 178.598 176.300 0.070 0.000 0.964 235 D CA 1.757 55.807 54.000 0.082 0.000 0.846 235 D CB 0.020 40.863 40.800 0.071 0.000 0.962 235 D HN 0.452 nan 8.370 nan 0.000 0.490 236 I N 0.785 121.386 120.570 0.051 0.000 2.394 236 I HA -0.057 4.123 4.170 0.016 0.000 0.251 236 I C 2.361 178.521 176.117 0.071 0.000 1.136 236 I CA 1.868 63.201 61.300 0.055 0.000 1.425 236 I CB -1.069 36.959 38.000 0.046 0.000 1.079 236 I HN 0.038 nan 8.210 nan 0.000 0.425 237 R N 0.939 121.477 120.500 0.064 0.000 2.119 237 R HA 0.180 4.529 4.340 0.016 0.000 0.222 237 R C 2.224 178.594 176.300 0.116 0.000 1.088 237 R CA 1.594 57.740 56.100 0.077 0.000 0.984 237 R CB -0.512 29.809 30.300 0.035 0.000 0.884 237 R HN 0.481 nan 8.270 nan 0.000 0.447 238 A N 0.559 123.447 122.820 0.114 0.000 2.014 238 A HA 0.019 4.349 4.320 0.016 0.000 0.218 238 A C 2.160 179.820 177.584 0.126 0.000 1.163 238 A CA 1.163 53.280 52.037 0.134 0.000 0.652 238 A CB -0.274 18.803 19.000 0.130 0.000 0.808 238 A HN 0.205 nan 8.150 nan 0.000 0.449 239 V N -0.639 119.335 119.914 0.101 0.000 2.453 239 V HA -0.168 3.961 4.120 0.016 0.000 0.247 239 V C 2.804 178.968 176.094 0.117 0.000 1.048 239 V CA 1.915 64.266 62.300 0.085 0.000 1.049 239 V CB -0.739 31.136 31.823 0.086 0.000 0.672 239 V HN 0.594 nan 8.190 nan 0.000 0.457 240 R N -0.748 119.839 120.500 0.146 0.000 2.096 240 R HA -0.156 4.193 4.340 0.016 0.000 0.235 240 R C 2.084 178.491 176.300 0.179 0.000 1.127 240 R CA 1.920 58.128 56.100 0.180 0.000 0.968 240 R CB -1.048 29.346 30.300 0.156 0.000 0.861 240 R HN 0.732 nan 8.270 nan 0.000 0.440 241 F N 0.434 120.396 119.950 0.020 0.000 2.134 241 F HA -0.093 4.443 4.527 0.014 0.000 0.299 241 F C 2.129 177.901 175.800 -0.047 0.000 1.097 241 F CA 1.749 59.735 58.000 -0.022 0.000 1.264 241 F CB -0.217 38.730 39.000 -0.088 0.000 1.001 241 F HN 0.070 nan 8.300 nan 0.000 0.479 242 M N -0.501 118.945 119.600 -0.258 0.000 2.229 242 M HA -0.160 4.329 4.480 0.016 0.000 0.264 242 M C 2.232 178.240 176.300 -0.487 0.000 1.063 242 M CA 1.690 56.623 55.300 -0.611 0.000 1.114 242 M CB -1.761 30.190 32.600 -1.083 0.000 1.387 242 M HN 0.373 nan 8.290 nan 0.000 0.420 243 H N 0.287 119.232 119.070 -0.209 0.000 2.357 243 H HA -0.064 4.501 4.556 0.015 0.000 0.301 243 H C 1.975 177.232 175.328 -0.120 0.000 1.082 243 H CA 1.942 58.011 56.048 0.034 0.000 1.342 243 H CB 0.093 29.998 29.762 0.238 0.000 1.389 243 H HN 0.423 nan 8.280 nan 0.000 0.511 244 Q N -1.426 118.252 119.800 -0.203 0.000 2.172 244 Q HA -0.072 4.277 4.340 0.016 0.000 0.200 244 Q C 1.547 177.398 176.000 -0.248 0.000 0.964 244 Q CA 1.138 56.804 55.803 -0.229 0.000 0.855 244 Q CB 0.031 28.736 28.738 -0.055 0.000 0.918 244 Q HN 0.453 nan 8.270 nan 0.000 0.444 245 F N 0.779 120.390 119.950 -0.564 0.000 2.188 245 F HA 0.066 4.602 4.527 0.016 0.000 0.289 245 F C 1.823 177.367 175.800 -0.426 0.000 1.082 245 F CA 0.883 58.581 58.000 -0.504 0.000 1.282 245 F CB -0.157 38.289 39.000 -0.922 0.000 1.060 245 F HN -0.055 nan 8.300 nan 0.000 0.493 246 N N 0.412 118.637 118.700 -0.792 0.000 2.416 246 N HA -0.048 4.701 4.740 0.016 0.000 0.177 246 N C -0.129 174.965 175.510 -0.693 0.000 1.036 246 N CA 0.284 52.620 53.050 -1.189 0.000 0.901 246 N CB -0.090 37.929 38.487 -0.779 0.000 0.976 246 N HN 0.251 nan 8.380 nan 0.000 0.444 247 N N -0.297 118.142 118.700 -0.434 0.000 2.604 247 N HA 0.057 4.807 4.740 0.016 0.000 0.297 247 N C 1.010 176.266 175.510 -0.422 0.000 1.266 247 N CA -0.485 52.363 53.050 -0.336 0.000 0.961 247 N CB -0.140 38.148 38.487 -0.332 0.000 1.166 247 N HN 0.046 nan 8.380 nan 0.000 0.601 248 Y N -0.908 119.284 120.300 -0.180 0.000 2.283 248 Y HA -0.019 4.540 4.550 0.015 0.000 0.285 248 Y C -1.277 174.340 175.900 -0.472 0.000 1.176 248 Y CA 0.956 58.772 58.100 -0.474 0.000 1.229 248 Y CB -2.214 36.075 38.460 -0.285 0.000 0.975 248 Y HN 0.453 nan 8.280 nan 0.000 0.537 249 P HA -0.179 nan 4.420 nan 0.000 0.218 249 P C 1.886 179.071 177.300 -0.192 0.000 1.149 249 P CA 1.300 64.287 63.100 -0.188 0.000 0.817 249 P CB -0.103 31.487 31.700 -0.183 0.000 0.785 250 L N -1.661 119.398 121.223 -0.272 0.000 2.081 250 L HA -0.168 4.182 4.340 0.016 0.000 0.212 250 L C 1.740 178.311 176.870 -0.498 0.000 1.080 250 L CA 2.081 56.731 54.840 -0.316 0.000 0.754 250 L CB -1.082 40.721 42.059 -0.427 0.000 0.893 250 L HN -0.109 nan 8.230 nan 0.000 0.433 251 F N -2.292 117.535 119.950 -0.204 0.000 2.500 251 F HA 0.141 4.676 4.527 0.015 0.000 0.285 251 F C 2.060 177.690 175.800 -0.283 0.000 1.088 251 F CA 0.207 58.078 58.000 -0.214 0.000 1.432 251 F CB -0.296 38.558 39.000 -0.243 0.000 1.131 251 F HN -0.151 nan 8.300 nan 0.000 0.582 252 L N -0.072 120.978 121.223 -0.288 0.000 2.240 252 L HA -0.121 4.229 4.340 0.016 0.000 0.211 252 L C 2.276 178.863 176.870 -0.472 0.000 1.106 252 L CA 0.770 55.369 54.840 -0.402 0.000 0.793 252 L CB -0.544 41.159 42.059 -0.594 0.000 0.927 252 L HN 0.272 nan 8.230 nan 0.000 0.446 253 N N 0.365 118.903 118.700 -0.271 0.000 2.084 253 N HA -0.147 4.602 4.740 0.016 0.000 0.190 253 N C -0.738 174.774 175.510 0.003 0.000 1.030 253 N CA 1.487 54.573 53.050 0.060 0.000 0.849 253 N CB -0.588 38.008 38.487 0.182 0.000 1.012 253 N HN 0.161 nan 8.380 nan 0.000 0.423 254 P HA -0.079 nan 4.420 nan 0.000 0.215 254 P C 1.542 178.785 177.300 -0.096 0.000 1.157 254 P CA 1.054 64.052 63.100 -0.169 0.000 0.868 254 P CB 0.048 31.570 31.700 -0.298 0.000 0.788 255 I N -2.955 117.544 120.570 -0.118 0.000 2.252 255 I HA -0.251 3.928 4.170 0.016 0.000 0.245 255 I C 2.002 177.967 176.117 -0.252 0.000 1.102 255 I CA 1.589 62.776 61.300 -0.187 0.000 1.385 255 I CB -0.372 37.475 38.000 -0.254 0.000 1.064 255 I HN -0.048 nan 8.210 nan 0.000 0.414 256 Y N -0.142 120.153 120.300 -0.008 0.000 2.436 256 Y HA 0.111 4.670 4.550 0.015 0.000 0.288 256 Y C 2.253 178.213 175.900 0.099 0.000 1.112 256 Y CA 0.688 58.831 58.100 0.072 0.000 1.220 256 Y CB 0.127 38.687 38.460 0.166 0.000 1.073 256 Y HN -0.073 nan 8.280 nan 0.000 0.552 257 R N -1.430 119.207 120.500 0.229 0.000 2.446 257 R HA 0.274 4.624 4.340 0.016 0.000 0.254 257 R C 1.004 177.358 176.300 0.091 0.000 0.918 257 R CA 0.620 56.825 56.100 0.175 0.000 1.069 257 R CB 0.907 31.340 30.300 0.222 0.000 1.194 257 R HN 0.299 nan 8.270 nan 0.000 0.534 258 G N 1.868 110.695 108.800 0.045 0.000 2.136 258 G HA2 -0.244 3.725 3.960 0.016 0.000 0.242 258 G HA3 -0.244 3.725 3.960 0.016 0.000 0.242 258 G C -0.417 174.484 174.900 0.001 0.000 0.989 258 G CA 0.542 45.647 45.100 0.008 0.000 0.682 258 G HN 0.375 nan 8.290 nan 0.000 0.522 259 D N -1.879 118.519 120.400 -0.002 0.000 2.622 259 D HA 0.524 5.173 4.640 0.016 0.000 0.255 259 D C -0.314 175.956 176.300 -0.051 0.000 1.246 259 D CA -0.687 53.325 54.000 0.020 0.000 0.795 259 D CB 0.643 41.512 40.800 0.115 0.000 1.369 259 D HN -0.048 nan 8.370 nan 0.000 0.425 260 Y N 0.489 120.869 120.300 0.134 0.000 2.379 260 Y HA 0.294 4.853 4.550 0.016 0.000 0.337 260 Y C -1.409 174.526 175.900 0.057 0.000 1.238 260 Y CA -1.146 56.977 58.100 0.039 0.000 1.405 260 Y CB -0.072 38.359 38.460 -0.048 0.000 1.310 260 Y HN 0.097 nan 8.280 nan 0.000 0.569 261 P HA -0.038 nan 4.420 nan 0.000 0.269 261 P C 0.674 178.064 177.300 0.151 0.000 1.209 261 P CA 0.039 63.237 63.100 0.164 0.000 0.776 261 P CB 0.640 32.415 31.700 0.126 0.000 0.876 262 E N 2.014 122.293 120.200 0.131 0.000 2.065 262 E HA -0.217 4.142 4.350 0.016 0.000 0.201 262 E C 1.330 178.000 176.600 0.117 0.000 1.016 262 E CA 1.507 57.974 56.400 0.111 0.000 0.818 262 E CB -0.263 29.496 29.700 0.097 0.000 0.749 262 E HN 0.381 nan 8.360 nan 0.000 0.453 263 L N 0.245 121.558 121.223 0.151 0.000 2.291 263 L HA -0.089 4.260 4.340 0.016 0.000 0.214 263 L C 2.464 179.511 176.870 0.295 0.000 1.120 263 L CA 0.201 55.172 54.840 0.220 0.000 0.799 263 L CB -0.104 42.133 42.059 0.297 0.000 0.925 263 L HN 0.115 nan 8.230 nan 0.000 0.446 264 V N 0.314 120.353 119.914 0.209 0.000 2.323 264 V HA -0.250 3.879 4.120 0.016 0.000 0.244 264 V C 2.418 178.538 176.094 0.044 0.000 1.041 264 V CA 1.439 63.851 62.300 0.187 0.000 1.025 264 V CB -0.264 31.639 31.823 0.132 0.000 0.656 264 V HN 0.328 nan 8.190 nan 0.000 0.451 265 L N 0.314 121.545 121.223 0.013 0.000 2.042 265 L HA -0.237 4.112 4.340 0.016 0.000 0.210 265 L C 2.635 179.448 176.870 -0.095 0.000 1.076 265 L CA 2.260 57.055 54.840 -0.075 0.000 0.749 265 L CB -0.680 41.387 42.059 0.013 0.000 0.893 265 L HN 0.535 nan 8.230 nan 0.000 0.432 266 E N 0.323 120.517 120.200 -0.010 0.000 2.077 266 E HA -0.290 4.069 4.350 0.016 0.000 0.193 266 E C 2.174 178.735 176.600 -0.066 0.000 0.989 266 E CA 1.426 57.807 56.400 -0.032 0.000 0.800 266 E CB -0.328 29.381 29.700 0.013 0.000 0.746 266 E HN 0.411 nan 8.360 nan 0.000 0.452 267 F N 0.773 120.624 119.950 -0.165 0.000 2.206 267 F HA 0.192 4.728 4.527 0.015 0.000 0.298 267 F C 1.789 177.370 175.800 -0.365 0.000 1.090 267 F CA 1.462 59.324 58.000 -0.231 0.000 1.323 267 F CB 0.037 38.939 39.000 -0.164 0.000 1.028 267 F HN 0.120 nan 8.300 nan 0.000 0.492 268 A N -0.519 121.906 122.820 -0.658 0.000 2.545 268 A HA 0.264 4.593 4.320 0.016 0.000 0.263 268 A C 1.748 178.710 177.584 -1.037 0.000 1.202 268 A CA 0.157 51.517 52.037 -1.127 0.000 0.959 268 A CB -0.444 17.714 19.000 -1.403 0.000 1.124 268 A HN 0.310 nan 8.150 nan 0.000 0.543 269 R N 0.857 120.931 120.500 -0.710 0.000 2.105 269 R HA -0.139 4.211 4.340 0.016 0.000 0.239 269 R C 1.762 177.738 176.300 -0.539 0.000 1.135 269 R CA 2.575 58.360 56.100 -0.524 0.000 0.967 269 R CB -0.782 29.337 30.300 -0.301 0.000 0.861 269 R HN 0.415 nan 8.270 nan 0.000 0.442 270 E N -0.170 119.603 120.200 -0.711 0.000 2.209 270 E HA -0.192 4.167 4.350 0.016 0.000 0.196 270 E C 1.644 177.851 176.600 -0.656 0.000 0.993 270 E CA 1.685 57.696 56.400 -0.648 0.000 0.819 270 E CB -0.845 28.389 29.700 -0.777 0.000 0.745 270 E HN 0.708 nan 8.360 nan 0.000 0.477 271 Y N -0.688 119.200 120.300 -0.687 0.000 2.523 271 Y HA 0.381 4.942 4.550 0.018 0.000 0.279 271 Y C 1.126 176.790 175.900 -0.394 0.000 1.139 271 Y CA -0.644 57.005 58.100 -0.752 0.000 1.296 271 Y CB -0.322 37.618 38.460 -0.867 0.000 1.045 271 Y HN 0.108 nan 8.280 nan 0.000 0.538 272 L N 1.459 122.484 121.223 -0.330 0.000 2.439 272 L HA 0.285 4.635 4.340 0.016 0.000 0.261 272 L C -2.002 174.806 176.870 -0.103 0.000 1.153 272 L CA -2.044 52.644 54.840 -0.254 0.000 0.808 272 L CB 0.269 42.019 42.059 -0.516 0.000 1.126 272 L HN -0.135 nan 8.230 nan 0.000 0.460 273 P HA -0.020 nan 4.420 nan 0.000 0.267 273 P C 0.318 177.651 177.300 0.055 0.000 1.200 273 P CA -0.052 63.052 63.100 0.006 0.000 0.772 273 P CB 0.578 32.269 31.700 -0.016 0.000 0.855 274 E N 1.819 122.048 120.200 0.048 0.000 2.035 274 E HA -0.231 4.128 4.350 0.016 0.000 0.204 274 E C 0.277 176.904 176.600 0.044 0.000 1.025 274 E CA 1.281 57.708 56.400 0.044 0.000 0.835 274 E CB -0.081 29.633 29.700 0.023 0.000 0.764 274 E HN 0.409 nan 8.360 nan 0.000 0.457 275 N N 0.387 119.099 118.700 0.021 0.000 2.714 275 N HA 0.010 4.759 4.740 0.016 0.000 0.298 275 N C 0.417 175.893 175.510 -0.057 0.000 1.298 275 N CA -0.029 53.000 53.050 -0.035 0.000 1.007 275 N CB 0.375 38.846 38.487 -0.026 0.000 1.318 275 N HN 0.346 nan 8.380 nan 0.000 0.516 276 Y N 0.557 120.812 120.300 -0.074 0.000 2.256 276 Y HA -0.093 4.467 4.550 0.017 0.000 0.288 276 Y C 2.135 178.071 175.900 0.061 0.000 1.155 276 Y CA 1.114 59.125 58.100 -0.148 0.000 1.203 276 Y CB -0.182 38.068 38.460 -0.350 0.000 0.980 276 Y HN -0.127 nan 8.280 nan 0.000 0.530 277 K N 0.751 120.596 120.400 -0.925 0.000 2.211 277 K HA -0.164 4.166 4.320 0.016 0.000 0.204 277 K C 1.344 177.827 176.600 -0.196 0.000 1.047 277 K CA 1.661 57.581 56.287 -0.611 0.000 0.935 277 K CB -0.294 31.829 32.500 -0.629 0.000 0.728 277 K HN 0.389 nan 8.250 nan 0.000 0.452 278 D N 0.813 121.142 120.400 -0.118 0.000 2.265 278 D HA -0.150 4.499 4.640 0.016 0.000 0.208 278 D C 0.768 177.080 176.300 0.020 0.000 0.977 278 D CA 1.047 55.027 54.000 -0.034 0.000 0.871 278 D CB -0.050 40.744 40.800 -0.010 0.000 0.925 278 D HN 0.313 nan 8.370 nan 0.000 0.485 279 D N -0.590 119.863 120.400 0.088 0.000 2.350 279 D HA 0.014 4.664 4.640 0.016 0.000 0.213 279 D C 1.946 178.278 176.300 0.053 0.000 1.031 279 D CA -0.014 54.045 54.000 0.097 0.000 0.861 279 D CB 0.192 41.099 40.800 0.177 0.000 0.926 279 D HN 0.145 nan 8.370 nan 0.000 0.520 280 M N 0.979 120.606 119.600 0.045 0.000 2.229 280 M HA -0.102 4.388 4.480 0.016 0.000 0.264 280 M C 2.238 178.535 176.300 -0.005 0.000 1.063 280 M CA 0.964 56.273 55.300 0.015 0.000 1.114 280 M CB -0.719 31.879 32.600 -0.003 0.000 1.387 280 M HN -0.019 nan 8.290 nan 0.000 0.420 281 S N -0.004 115.693 115.700 -0.006 0.000 2.406 281 S HA -0.118 4.361 4.470 0.016 0.000 0.228 281 S C 1.603 176.198 174.600 -0.008 0.000 1.020 281 S CA 1.043 59.239 58.200 -0.007 0.000 0.965 281 S CB -0.435 62.761 63.200 -0.006 0.000 0.798 281 S HN 0.456 nan 8.310 nan 0.000 0.488 282 E N 1.653 121.849 120.200 -0.006 0.000 2.150 282 E HA 0.117 4.477 4.350 0.016 0.000 0.193 282 E C 1.840 178.433 176.600 -0.012 0.000 0.985 282 E CA 0.868 57.262 56.400 -0.009 0.000 0.814 282 E CB -0.483 29.213 29.700 -0.006 0.000 0.752 282 E HN 0.536 nan 8.360 nan 0.000 0.466 283 I N 1.188 121.752 120.570 -0.011 0.000 2.454 283 I HA -0.261 3.919 4.170 0.016 0.000 0.254 283 I C 1.748 177.859 176.117 -0.009 0.000 1.156 283 I CA 1.064 62.362 61.300 -0.003 0.000 1.433 283 I CB -0.184 37.803 38.000 -0.023 0.000 1.082 283 I HN 0.144 nan 8.210 nan 0.000 0.432 284 Q N 0.705 120.488 119.800 -0.027 0.000 2.515 284 Q HA -0.085 4.264 4.340 0.016 0.000 0.214 284 Q C 0.333 176.299 176.000 -0.055 0.000 0.971 284 Q CA 0.006 55.779 55.803 -0.049 0.000 0.952 284 Q CB -0.201 28.521 28.738 -0.027 0.000 0.999 284 Q HN 0.292 nan 8.270 nan 0.000 0.524 285 E N 2.625 122.799 120.200 -0.043 0.000 2.765 285 E HA -0.139 4.221 4.350 0.016 0.000 0.256 285 E C -0.358 176.202 176.600 -0.066 0.000 0.935 285 E CA 0.516 56.885 56.400 -0.051 0.000 0.954 285 E CB 0.317 29.974 29.700 -0.071 0.000 0.908 285 E HN -0.030 nan 8.360 nan 0.000 0.500 286 K N 5.349 125.720 120.400 -0.049 0.000 2.416 286 K HA 0.103 4.432 4.320 0.016 0.000 0.283 286 K C 0.060 176.635 176.600 -0.041 0.000 1.037 286 K CA -0.230 56.032 56.287 -0.042 0.000 0.995 286 K CB 0.058 32.562 32.500 0.007 0.000 0.938 286 K HN 0.604 nan 8.250 nan 0.000 0.475 287 I N 0.748 121.287 120.570 -0.051 0.000 2.707 287 I HA 0.271 4.450 4.170 0.016 0.000 0.309 287 I C 0.041 176.176 176.117 0.031 0.000 1.001 287 I CA -0.806 60.468 61.300 -0.042 0.000 1.129 287 I CB 1.685 39.650 38.000 -0.059 0.000 1.308 287 I HN 0.530 nan 8.210 nan 0.000 0.466 288 D N 2.900 123.317 120.400 0.028 0.000 2.301 288 D HA 0.138 4.788 4.640 0.016 0.000 0.206 288 D C -0.074 176.424 176.300 0.329 0.000 0.979 288 D CA 1.335 55.442 54.000 0.179 0.000 0.874 288 D CB 0.322 41.270 40.800 0.246 0.000 0.968 288 D HN 0.566 nan 8.370 nan 0.000 0.510 289 F N -1.372 118.674 119.950 0.160 0.000 2.686 289 F HA 0.563 5.099 4.527 0.014 0.000 0.311 289 F C -1.512 174.399 175.800 0.184 0.000 1.128 289 F CA -1.405 56.719 58.000 0.206 0.000 0.946 289 F CB 1.137 40.337 39.000 0.334 0.000 1.336 289 F HN -0.403 nan 8.300 nan 0.000 0.457 290 V N 1.715 121.861 119.914 0.386 0.000 2.417 290 V HA 0.766 4.895 4.120 0.016 0.000 0.291 290 V C 0.251 176.590 176.094 0.408 0.000 1.024 290 V CA -0.428 62.034 62.300 0.269 0.000 0.861 290 V CB 1.360 33.334 31.823 0.251 0.000 0.985 290 V HN 1.149 nan 8.190 nan 0.000 0.436 291 G N 4.913 113.869 108.800 0.259 0.000 2.343 291 G HA2 0.679 4.648 3.960 0.016 0.000 0.319 291 G HA3 0.679 4.648 3.960 0.016 0.000 0.319 291 G C -0.985 174.011 174.900 0.159 0.000 1.126 291 G CA -0.470 44.779 45.100 0.249 0.000 0.889 291 G HN 0.585 nan 8.290 nan 0.000 0.457 292 L N 2.614 123.965 121.223 0.213 0.000 2.356 292 L HA 0.389 4.738 4.340 0.016 0.000 0.277 292 L C -0.690 176.310 176.870 0.216 0.000 0.996 292 L CA -1.206 53.786 54.840 0.253 0.000 0.822 292 L CB 1.933 44.158 42.059 0.277 0.000 1.256 292 L HN 0.364 nan 8.230 nan 0.000 0.413 293 N N 2.081 120.906 118.700 0.209 0.000 2.509 293 N HA 0.475 5.224 4.740 0.016 0.000 0.287 293 N C -1.317 174.352 175.510 0.265 0.000 1.121 293 N CA -0.249 52.909 53.050 0.180 0.000 0.977 293 N CB 1.721 40.314 38.487 0.177 0.000 1.167 293 N HN 0.439 nan 8.380 nan 0.000 0.476 294 Y N 0.816 121.117 120.300 0.001 0.000 2.442 294 Y HA 0.319 4.881 4.550 0.021 0.000 0.330 294 Y C -1.073 174.729 175.900 -0.164 0.000 1.100 294 Y CA -0.540 57.587 58.100 0.045 0.000 1.034 294 Y CB 0.788 39.325 38.460 0.128 0.000 1.285 294 Y HN 0.576 nan 8.280 nan 0.000 0.440 295 Y N 1.643 121.469 120.300 -0.790 0.000 2.640 295 Y HA 0.434 4.999 4.550 0.026 0.000 0.274 295 Y C 0.652 176.275 175.900 -0.462 0.000 1.164 295 Y CA 0.360 58.237 58.100 -0.372 0.000 1.189 295 Y CB 1.187 39.535 38.460 -0.187 0.000 1.333 295 Y HN 0.476 nan 8.280 nan 0.000 0.494 296 S N -0.899 114.340 115.700 -0.768 0.000 2.570 296 S HA 0.722 5.202 4.470 0.016 0.000 0.270 296 S C -0.707 173.633 174.600 -0.434 0.000 1.149 296 S CA -0.328 57.620 58.200 -0.421 0.000 0.837 296 S CB 1.375 64.279 63.200 -0.493 0.000 1.124 296 S HN 0.330 nan 8.310 nan 0.000 0.465 297 G N 1.569 110.146 108.800 -0.371 0.000 2.473 297 G HA2 0.719 4.688 3.960 0.016 0.000 0.321 297 G HA3 0.719 4.688 3.960 0.016 0.000 0.321 297 G C -1.689 172.735 174.900 -0.793 0.000 1.200 297 G CA -0.407 44.457 45.100 -0.394 0.000 0.963 297 G HN 0.698 nan 8.290 nan 0.000 0.483 298 H N 0.266 119.157 119.070 -0.300 0.000 2.865 298 H HA 0.309 4.873 4.556 0.013 0.000 0.362 298 H C -1.208 174.080 175.328 -0.067 0.000 1.114 298 H CA -0.578 55.321 56.048 -0.248 0.000 1.208 298 H CB 2.559 32.073 29.762 -0.413 0.000 1.727 298 H HN 0.398 nan 8.280 nan 0.000 0.534 299 L N 2.936 124.213 121.223 0.091 0.000 2.312 299 L HA 0.391 4.740 4.340 0.016 0.000 0.281 299 L C -0.759 176.264 176.870 0.255 0.000 1.070 299 L CA -0.295 54.614 54.840 0.115 0.000 0.805 299 L CB 0.923 43.020 42.059 0.063 0.000 1.174 299 L HN 0.363 nan 8.230 nan 0.000 0.434 300 V N 3.771 123.819 119.914 0.222 0.000 2.789 300 V HA 0.879 5.008 4.120 0.016 0.000 0.311 300 V C -0.129 176.047 176.094 0.136 0.000 1.073 300 V CA -0.532 61.912 62.300 0.240 0.000 0.921 300 V CB 1.494 33.460 31.823 0.238 0.000 1.009 300 V HN 0.823 nan 8.190 nan 0.000 0.426 301 K N 2.707 123.167 120.400 0.100 0.000 2.469 301 K HA 0.786 5.116 4.320 0.016 0.000 0.254 301 K C -0.974 175.667 176.600 0.069 0.000 0.939 301 K CA -0.725 55.614 56.287 0.088 0.000 0.812 301 K CB 1.727 34.269 32.500 0.070 0.000 1.301 301 K HN 0.723 nan 8.250 nan 0.000 0.433 302 F N 2.664 122.604 119.950 -0.017 0.000 2.563 302 F HA 0.395 4.932 4.527 0.017 0.000 0.363 302 F C 0.266 176.042 175.800 -0.041 0.000 1.123 302 F CA 0.392 58.365 58.000 -0.044 0.000 1.307 302 F CB 0.897 39.871 39.000 -0.044 0.000 1.115 302 F HN 0.627 nan 8.300 nan 0.000 0.592 303 D N 7.845 127.546 120.400 -1.165 0.000 2.763 303 D HA 0.204 4.853 4.640 0.016 0.000 0.235 303 D C -2.329 173.260 176.300 -1.184 0.000 1.334 303 D CA -1.710 51.775 54.000 -0.859 0.000 0.950 303 D CB 2.474 43.024 40.800 -0.417 0.000 1.433 303 D HN 0.258 nan 8.370 nan 0.000 0.580 304 P HA 0.019 nan 4.420 nan 0.000 0.226 304 P C 0.678 177.837 177.300 -0.236 0.000 1.153 304 P CA 1.022 63.881 63.100 -0.402 0.000 0.777 304 P CB 0.199 31.889 31.700 -0.016 0.000 0.794 305 D N -1.087 119.172 120.400 -0.234 0.000 2.431 305 D HA 0.469 5.119 4.640 0.016 0.000 0.213 305 D C 0.866 177.082 176.300 -0.140 0.000 1.130 305 D CA -0.029 53.889 54.000 -0.137 0.000 0.834 305 D CB 0.269 nan 40.800 nan 0.000 0.985 305 D HN 0.288 nan 8.370 nan 0.000 0.504 306 A N 0.929 123.627 122.820 -0.204 0.000 2.310 306 A HA 0.608 4.937 4.320 0.016 0.000 0.299 306 A C -0.861 176.642 177.584 -0.136 0.000 1.147 306 A CA -0.970 50.961 52.037 -0.176 0.000 0.818 306 A CB 0.842 nan 19.000 nan 0.000 1.096 306 A HN 0.032 nan 8.150 nan 0.000 0.495 307 P HA -0.296 nan 4.420 nan 0.000 0.226 307 P C 0.923 178.221 177.300 -0.004 0.000 1.154 307 P CA 2.869 65.966 63.100 -0.006 0.000 0.918 307 P CB 0.202 31.914 31.700 0.021 0.000 0.790 308 A N -3.369 119.358 122.820 -0.155 0.000 2.538 308 A HA 0.539 4.868 4.320 0.016 0.000 0.269 308 A C 1.021 178.322 177.584 -0.471 0.000 1.231 308 A CA 0.848 52.642 52.037 -0.404 0.000 0.948 308 A CB -0.188 18.460 19.000 -0.587 0.000 1.110 308 A HN 0.175 nan 8.150 nan 0.000 0.529 309 K N -1.502 118.705 120.400 -0.322 0.000 3.291 309 K HA -0.020 4.309 4.320 0.016 0.000 0.290 309 K C -0.162 176.187 176.600 -0.419 0.000 1.235 309 K CA 1.103 57.161 56.287 -0.381 0.000 0.848 309 K CB -3.026 nan 32.500 nan 0.000 1.295 309 K HN 1.274 nan 8.250 nan 0.000 0.497 310 V N 0.699 120.406 119.914 -0.345 0.000 2.777 310 V HA 0.831 4.960 4.120 0.016 0.000 0.306 310 V C 0.089 176.014 176.094 -0.282 0.000 1.112 310 V CA -0.236 61.908 62.300 -0.261 0.000 0.917 310 V CB 2.054 33.767 31.823 -0.184 0.000 1.018 310 V HN 1.280 nan 8.190 nan 0.000 0.426 311 S N 3.888 119.449 115.700 -0.232 0.000 2.632 311 S HA 0.865 5.344 4.470 0.016 0.000 0.289 311 S C -1.184 173.351 174.600 -0.108 0.000 1.115 311 S CA -0.618 57.441 58.200 -0.235 0.000 0.889 311 S CB 1.949 65.061 63.200 -0.146 0.000 1.116 311 S HN 0.257 nan 8.310 nan 0.000 0.486 312 F N 0.892 120.855 119.950 0.020 0.000 2.379 312 F HA 0.657 5.191 4.527 0.012 0.000 0.332 312 F C 0.376 176.212 175.800 0.060 0.000 1.096 312 F CA -1.338 56.701 58.000 0.065 0.000 1.105 312 F CB 1.689 40.743 39.000 0.091 0.000 1.189 312 F HN 0.530 nan 8.300 nan 0.000 0.515 313 V N 3.465 123.551 119.914 0.286 0.000 2.487 313 V HA 0.364 4.494 4.120 0.016 0.000 0.298 313 V C -0.209 175.969 176.094 0.140 0.000 1.028 313 V CA -0.607 61.795 62.300 0.169 0.000 0.860 313 V CB 1.375 33.266 31.823 0.114 0.000 0.991 313 V HN 0.814 nan 8.190 nan 0.000 0.427 314 E N 5.169 125.441 120.200 0.119 0.000 2.442 314 E HA 0.202 4.562 4.350 0.016 0.000 0.262 314 E C -0.293 176.348 176.600 0.068 0.000 1.004 314 E CA 0.177 56.632 56.400 0.091 0.000 0.928 314 E CB 0.609 30.360 29.700 0.085 0.000 0.937 314 E HN 0.615 nan 8.360 nan 0.000 0.446 315 R N 2.063 122.596 120.500 0.054 0.000 2.778 315 R HA 0.148 4.497 4.340 0.016 0.000 0.277 315 R C -0.953 175.374 176.300 0.045 0.000 0.977 315 R CA -0.849 55.277 56.100 0.043 0.000 0.950 315 R CB 1.106 31.423 30.300 0.028 0.000 1.165 315 R HN 0.398 nan 8.270 nan 0.000 0.474 316 D N 2.524 122.949 120.400 0.042 0.000 2.508 316 D HA 0.318 4.967 4.640 0.016 0.000 0.224 316 D C -1.029 175.299 176.300 0.046 0.000 1.171 316 D CA 0.196 54.222 54.000 0.044 0.000 1.006 316 D CB 0.054 40.877 40.800 0.038 0.000 1.073 316 D HN 0.381 nan 8.370 nan 0.000 0.513 317 L N 2.378 123.634 121.223 0.054 0.000 2.333 317 L HA 0.856 5.206 4.340 0.016 0.000 0.263 317 L C -2.208 174.712 176.870 0.083 0.000 1.014 317 L CA -1.983 52.895 54.840 0.064 0.000 0.820 317 L CB 0.996 nan 42.059 nan 0.000 1.352 317 L HN 0.140 nan 8.230 nan 0.000 0.421 318 P HA 0.350 nan 4.420 nan 0.000 0.265 318 P C -1.074 176.324 177.300 0.163 0.000 1.193 318 P CA 0.131 63.310 63.100 0.131 0.000 0.765 318 P CB 0.459 32.246 31.700 0.145 0.000 0.823 319 K N 0.617 121.115 120.400 0.163 0.000 2.340 319 K HA 0.493 4.823 4.320 0.016 0.000 0.244 319 K C 0.644 177.327 176.600 0.138 0.000 0.973 319 K CA -0.733 55.642 56.287 0.147 0.000 0.828 319 K CB 1.563 34.123 32.500 0.100 0.000 1.226 319 K HN 0.461 nan 8.250 nan 0.000 0.437 320 T N -2.022 112.530 114.554 -0.005 0.000 2.810 320 T HA 0.288 4.648 4.350 0.016 0.000 0.277 320 T C 1.234 175.752 174.700 -0.304 0.000 0.973 320 T CA -0.203 61.687 62.100 -0.349 0.000 0.949 320 T CB 1.119 69.614 68.868 -0.623 0.000 1.075 320 T HN 0.540 nan 8.240 nan 0.000 0.537 321 A N 0.299 122.856 122.820 -0.440 0.000 2.178 321 A HA 0.044 4.374 4.320 0.016 0.000 0.218 321 A C 2.200 179.569 177.584 -0.357 0.000 1.157 321 A CA 0.882 52.742 52.037 -0.295 0.000 0.689 321 A CB -0.890 17.950 19.000 -0.268 0.000 0.787 321 A HN 0.765 nan 8.150 nan 0.000 0.465 322 M N -1.564 117.687 119.600 -0.582 0.000 2.562 322 M HA 0.097 4.587 4.480 0.016 0.000 0.257 322 M C 1.564 177.603 176.300 -0.435 0.000 1.099 322 M CA 0.978 55.827 55.300 -0.751 0.000 1.099 322 M CB -1.121 30.378 32.600 -1.836 0.000 1.427 322 M HN 0.769 nan 8.290 nan 0.000 0.489 323 G N -0.089 108.576 108.800 -0.225 0.000 2.143 323 G HA2 -0.199 3.770 3.960 0.016 0.000 0.248 323 G HA3 -0.199 3.770 3.960 0.016 0.000 0.248 323 G C -0.589 174.412 174.900 0.168 0.000 0.991 323 G CA -0.235 44.862 45.100 -0.005 0.000 0.689 323 G HN 0.416 nan 8.290 nan 0.000 0.522 324 W N 1.524 122.818 121.300 -0.011 0.000 2.322 324 W HA 0.581 5.256 4.660 0.025 0.000 0.307 324 W C 0.638 177.149 176.519 -0.013 0.000 1.220 324 W CA -1.622 55.711 57.345 -0.019 0.000 1.210 324 W CB 0.230 29.689 29.460 -0.002 0.000 1.223 324 W HN 0.235 nan 8.180 nan 0.000 0.511 325 E N 2.617 122.902 120.200 0.142 0.000 2.376 325 E HA 0.118 4.477 4.350 0.016 0.000 0.266 325 E C -0.110 176.584 176.600 0.156 0.000 1.009 325 E CA -0.081 56.375 56.400 0.094 0.000 0.902 325 E CB 0.816 30.509 29.700 -0.011 0.000 0.972 325 E HN 0.230 nan 8.360 nan 0.000 0.439 326 I N 3.792 124.501 120.570 0.231 0.000 2.308 326 I HA 0.050 4.229 4.170 0.016 0.000 0.293 326 I C -0.494 175.758 176.117 0.225 0.000 1.078 326 I CA -0.257 61.241 61.300 0.330 0.000 1.292 326 I CB 0.430 38.662 38.000 0.387 0.000 1.423 326 I HN 0.217 nan 8.210 nan 0.000 0.493 327 V N 8.641 128.717 119.914 0.270 0.000 2.383 327 V HA 0.177 4.306 4.120 0.016 0.000 0.261 327 V C -1.754 174.481 176.094 0.235 0.000 0.987 327 V CA -0.931 61.508 62.300 0.231 0.000 0.853 327 V CB 0.969 32.951 31.823 0.265 0.000 1.095 327 V HN 0.556 nan 8.190 nan 0.000 0.461 328 P HA -0.173 nan 4.420 nan 0.000 0.218 328 P C 1.623 178.848 177.300 -0.125 0.000 1.148 328 P CA 1.128 63.978 63.100 -0.416 0.000 0.822 328 P CB 0.302 31.643 31.700 -0.599 0.000 0.784 329 E N -0.161 120.022 120.200 -0.029 0.000 2.338 329 E HA -0.107 4.253 4.350 0.016 0.000 0.197 329 E C 2.106 178.612 176.600 -0.157 0.000 1.007 329 E CA 1.500 57.887 56.400 -0.022 0.000 0.849 329 E CB -1.611 28.103 29.700 0.023 0.000 0.774 329 E HN 0.209 nan 8.360 nan 0.000 0.506 330 G N 2.154 110.831 108.800 -0.206 0.000 2.469 330 G HA2 -0.268 3.701 3.960 0.016 0.000 0.220 330 G HA3 -0.268 3.701 3.960 0.016 0.000 0.220 330 G C 1.629 176.086 174.900 -0.739 0.000 1.136 330 G CA 0.911 45.701 45.100 -0.516 0.000 0.759 330 G HN 0.355 nan 8.290 nan 0.000 0.562 331 I N -0.958 119.171 120.570 -0.736 0.000 2.394 331 I HA -0.077 4.103 4.170 0.016 0.000 0.251 331 I C 2.389 178.441 176.117 -0.109 0.000 1.136 331 I CA 0.973 61.979 61.300 -0.491 0.000 1.425 331 I CB -0.024 37.940 38.000 -0.060 0.000 1.079 331 I HN 0.347 nan 8.210 nan 0.000 0.425 332 Y N 0.148 120.364 120.300 -0.140 0.000 2.163 332 Y HA -0.317 4.242 4.550 0.015 0.000 0.288 332 Y C 2.245 178.091 175.900 -0.090 0.000 1.136 332 Y CA 1.897 59.950 58.100 -0.079 0.000 1.147 332 Y CB -0.797 37.631 38.460 -0.053 0.000 0.987 332 Y HN 0.325 nan 8.280 nan 0.000 0.509 333 W N 0.675 121.805 121.300 -0.282 0.000 2.335 333 W HA -0.285 4.384 4.660 0.015 0.000 0.311 333 W C 2.179 178.534 176.519 -0.273 0.000 1.213 333 W CA 2.471 59.590 57.345 -0.375 0.000 1.274 333 W CB -0.610 28.477 29.460 -0.620 0.000 1.148 333 W HN 0.225 nan 8.180 nan 0.000 0.498 334 I N 0.310 120.882 120.570 0.004 0.000 2.394 334 I HA -0.232 3.947 4.170 0.016 0.000 0.251 334 I C 2.240 178.305 176.117 -0.088 0.000 1.136 334 I CA 1.524 62.859 61.300 0.059 0.000 1.425 334 I CB -0.526 37.654 38.000 0.301 0.000 1.079 334 I HN 0.017 nan 8.210 nan 0.000 0.425 335 L N -0.300 120.828 121.223 -0.158 0.000 2.093 335 L HA -0.163 4.186 4.340 0.016 0.000 0.208 335 L C 2.440 179.136 176.870 -0.291 0.000 1.085 335 L CA 0.919 55.657 54.840 -0.169 0.000 0.755 335 L CB -0.663 41.330 42.059 -0.111 0.000 0.904 335 L HN 0.068 nan 8.230 nan 0.000 0.435 336 K N 0.298 120.412 120.400 -0.477 0.000 2.062 336 K HA -0.158 4.171 4.320 0.016 0.000 0.205 336 K C 2.098 178.432 176.600 -0.443 0.000 1.051 336 K CA 1.166 57.146 56.287 -0.512 0.000 0.941 336 K CB -0.138 31.922 32.500 -0.733 0.000 0.719 336 K HN 0.030 nan 8.250 nan 0.000 0.440 337 K N 0.887 120.946 120.400 -0.570 0.000 2.097 337 K HA -0.053 4.276 4.320 0.016 0.000 0.205 337 K C 1.959 178.456 176.600 -0.172 0.000 1.050 337 K CA 0.696 56.684 56.287 -0.499 0.000 0.938 337 K CB -0.397 31.545 32.500 -0.930 0.000 0.718 337 K HN -0.093 nan 8.250 nan 0.000 0.442 338 V N 0.440 120.254 119.914 -0.167 0.000 2.407 338 V HA -0.262 3.867 4.120 0.016 0.000 0.248 338 V C 2.233 178.212 176.094 -0.192 0.000 1.055 338 V CA 2.133 64.265 62.300 -0.279 0.000 1.049 338 V CB -0.191 31.291 31.823 -0.568 0.000 0.662 338 V HN 0.348 nan 8.190 nan 0.000 0.455 339 K N -0.539 119.745 120.400 -0.193 0.000 2.002 339 K HA -0.226 4.104 4.320 0.016 0.000 0.209 339 K C 2.217 178.712 176.600 -0.175 0.000 1.048 339 K CA 2.116 58.303 56.287 -0.168 0.000 0.930 339 K CB -0.586 31.814 32.500 -0.166 0.000 0.714 339 K HN 0.812 nan 8.250 nan 0.000 0.438 340 E N -0.257 119.827 120.200 -0.194 0.000 2.118 340 E HA -0.223 4.137 4.350 0.016 0.000 0.195 340 E C 1.886 178.356 176.600 -0.217 0.000 0.992 340 E CA 1.830 58.117 56.400 -0.187 0.000 0.804 340 E CB 0.011 29.592 29.700 -0.198 0.000 0.741 340 E HN 0.640 nan 8.360 nan 0.000 0.458 341 E N -1.632 118.409 120.200 -0.265 0.000 2.166 341 E HA -0.047 4.312 4.350 0.016 0.000 0.192 341 E C 0.865 176.972 176.600 -0.822 0.000 0.967 341 E CA 0.598 56.691 56.400 -0.512 0.000 0.840 341 E CB 0.334 29.739 29.700 -0.493 0.000 0.795 341 E HN 0.328 nan 8.360 nan 0.000 0.470 342 Y N -0.886 119.313 120.300 -0.169 0.000 2.448 342 Y HA 0.225 4.784 4.550 0.016 0.000 0.257 342 Y C 0.204 175.814 175.900 -0.484 0.000 1.089 342 Y CA -0.557 57.314 58.100 -0.381 0.000 1.245 342 Y CB 0.447 38.624 38.460 -0.472 0.000 1.282 342 Y HN -0.138 nan 8.280 nan 0.000 0.529 343 N N 1.573 120.149 118.700 -0.207 0.000 2.686 343 N HA -0.130 4.619 4.740 0.016 0.000 0.261 343 N C -2.833 172.582 175.510 -0.159 0.000 1.001 343 N CA 0.193 53.143 53.050 -0.168 0.000 0.764 343 N CB -0.358 38.047 38.487 -0.136 0.000 0.898 343 N HN 0.182 nan 8.380 nan 0.000 0.544 344 P HA 0.131 nan 4.420 nan 0.000 0.271 344 P C -1.657 175.677 177.300 0.057 0.000 1.218 344 P CA -1.034 62.077 63.100 0.019 0.000 0.780 344 P CB 0.558 32.327 31.700 0.116 0.000 0.901 345 P HA -0.077 nan 4.420 nan 0.000 0.216 345 P C 0.087 177.437 177.300 0.085 0.000 1.153 345 P CA 1.524 64.679 63.100 0.092 0.000 0.848 345 P CB 0.477 32.252 31.700 0.124 0.000 0.787 346 E N -1.085 119.197 120.200 0.137 0.000 2.317 346 E HA 0.504 4.864 4.350 0.016 0.000 0.270 346 E C -1.257 175.426 176.600 0.137 0.000 0.885 346 E CA -0.956 55.503 56.400 0.097 0.000 0.760 346 E CB 2.950 32.739 29.700 0.148 0.000 1.227 346 E HN -0.288 nan 8.360 nan 0.000 0.434 347 V N 2.292 122.206 119.914 -0.001 0.000 2.735 347 V HA 0.455 4.584 4.120 0.016 0.000 0.310 347 V C -1.340 174.680 176.094 -0.124 0.000 1.061 347 V CA -0.850 61.489 62.300 0.065 0.000 0.913 347 V CB 1.221 33.069 31.823 0.043 0.000 1.005 347 V HN 0.592 nan 8.190 nan 0.000 0.428 348 Y N 2.612 122.991 120.300 0.131 0.000 2.446 348 Y HA 0.564 5.123 4.550 0.016 0.000 0.345 348 Y C 0.050 176.028 175.900 0.130 0.000 0.984 348 Y CA -1.045 57.099 58.100 0.073 0.000 1.058 348 Y CB 1.901 40.344 38.460 -0.029 0.000 1.220 348 Y HN 0.351 nan 8.280 nan 0.000 0.455 349 I N 3.229 123.993 120.570 0.323 0.000 2.308 349 I HA 0.043 4.222 4.170 0.016 0.000 0.293 349 I C 1.037 177.283 176.117 0.214 0.000 1.078 349 I CA 0.148 61.607 61.300 0.264 0.000 1.292 349 I CB 0.491 38.687 38.000 0.327 0.000 1.423 349 I HN 0.811 nan 8.210 nan 0.000 0.493 350 T N 2.354 116.978 114.554 0.117 0.000 3.081 350 T HA 0.215 4.574 4.350 0.016 0.000 0.255 350 T C 0.552 175.253 174.700 0.002 0.000 1.113 350 T CA 0.176 62.240 62.100 -0.061 0.000 1.082 350 T CB 0.335 69.121 68.868 -0.137 0.000 0.939 350 T HN 0.565 nan 8.240 nan 0.000 0.506 351 E N 0.762 120.989 120.200 0.046 0.000 2.347 351 E HA 0.408 4.767 4.350 0.016 0.000 0.285 351 E C -1.547 174.978 176.600 -0.126 0.000 0.925 351 E CA -0.684 55.756 56.400 0.067 0.000 0.779 351 E CB 1.788 31.562 29.700 0.123 0.000 1.233 351 E HN 0.209 nan 8.360 nan 0.000 0.414 352 N N 1.862 120.465 118.700 -0.162 0.000 2.431 352 N HA 0.601 5.350 4.740 0.016 0.000 0.275 352 N C -1.200 174.341 175.510 0.051 0.000 1.091 352 N CA -0.169 52.747 53.050 -0.224 0.000 0.922 352 N CB 2.192 40.703 38.487 0.041 0.000 1.666 352 N HN 0.659 nan 8.380 nan 0.000 0.484 353 G N 0.773 109.637 108.800 0.107 0.000 2.321 353 G HA2 0.701 4.670 3.960 0.016 0.000 0.296 353 G HA3 0.701 4.670 3.960 0.016 0.000 0.296 353 G C -2.135 172.815 174.900 0.085 0.000 1.287 353 G CA 0.011 45.291 45.100 0.299 0.000 0.846 353 G HN 0.771 nan 8.290 nan 0.000 0.508 354 A N -1.520 121.276 122.820 -0.040 0.000 2.604 354 A HA 0.990 5.319 4.320 0.016 0.000 0.295 354 A C -0.424 176.592 177.584 -0.947 0.000 1.067 354 A CA 0.313 52.010 52.037 -0.565 0.000 0.683 354 A CB 1.247 19.541 19.000 -1.177 0.000 1.281 354 A HN 2.461 nan 8.150 nan 0.000 0.407 355 A N 0.869 122.799 122.820 -1.484 0.000 2.276 355 A HA 0.843 5.172 4.320 0.016 0.000 0.316 355 A C -1.054 175.893 177.584 -1.061 0.000 1.229 355 A CA -0.143 51.106 52.037 -1.314 0.000 0.851 355 A CB -0.098 18.058 19.000 -1.407 0.000 1.165 355 A HN 0.842 nan 8.150 nan 0.000 0.513 356 F N -0.002 119.760 119.950 -0.313 0.000 2.620 356 F HA 0.318 4.858 4.527 0.022 0.000 0.320 356 F C -0.029 175.704 175.800 -0.112 0.000 1.069 356 F CA -0.909 56.986 58.000 -0.175 0.000 0.953 356 F CB 1.754 40.686 39.000 -0.114 0.000 1.322 356 F HN 0.516 nan 8.300 nan 0.000 0.479 357 D N 2.059 122.548 120.400 0.149 0.000 2.600 357 D HA 0.032 4.681 4.640 0.016 0.000 0.226 357 D C -0.613 175.748 176.300 0.102 0.000 1.119 357 D CA 0.273 54.326 54.000 0.088 0.000 1.051 357 D CB -0.270 40.570 40.800 0.067 0.000 1.106 357 D HN 0.361 nan 8.370 nan 0.000 0.491 358 D N 0.948 121.424 120.400 0.127 0.000 2.414 358 D HA 0.114 4.764 4.640 0.016 0.000 0.242 358 D C 0.745 177.127 176.300 0.136 0.000 1.129 358 D CA 0.107 54.190 54.000 0.138 0.000 0.885 358 D CB 1.923 42.854 40.800 0.218 0.000 1.198 358 D HN 0.068 nan 8.370 nan 0.000 0.437 359 V N -1.352 118.573 119.914 0.018 0.000 2.925 359 V HA 0.408 4.537 4.120 0.016 0.000 0.311 359 V C -0.107 175.856 176.094 -0.218 0.000 1.104 359 V CA -1.164 61.096 62.300 -0.067 0.000 0.954 359 V CB 1.716 33.528 31.823 -0.019 0.000 1.022 359 V HN 0.210 nan 8.190 nan 0.000 0.427 360 V N 2.892 122.600 119.914 -0.343 0.000 2.439 360 V HA 0.291 4.420 4.120 0.016 0.000 0.271 360 V C 0.955 176.950 176.094 -0.166 0.000 1.040 360 V CA 0.326 62.426 62.300 -0.334 0.000 1.002 360 V CB 0.409 32.002 31.823 -0.384 0.000 1.000 360 V HN 1.037 nan 8.190 nan 0.000 0.477 361 S N 3.161 118.787 115.700 -0.123 0.000 2.596 361 S HA 0.012 4.491 4.470 0.016 0.000 0.260 361 S C 1.462 176.039 174.600 -0.039 0.000 1.336 361 S CA -0.115 58.064 58.200 -0.035 0.000 0.993 361 S CB 1.144 64.383 63.200 0.064 0.000 0.923 361 S HN 0.837 nan 8.310 nan 0.000 0.567 362 E N 1.177 121.371 120.200 -0.010 0.000 2.160 362 E HA -0.179 4.181 4.350 0.016 0.000 0.195 362 E C 1.456 178.051 176.600 -0.008 0.000 0.991 362 E CA 1.479 57.872 56.400 -0.011 0.000 0.810 362 E CB -0.619 29.080 29.700 -0.003 0.000 0.742 362 E HN 0.783 nan 8.360 nan 0.000 0.466 363 D N -1.373 119.035 120.400 0.013 0.000 2.378 363 D HA 0.054 4.704 4.640 0.016 0.000 0.227 363 D C 1.388 177.681 176.300 -0.012 0.000 1.012 363 D CA 1.008 55.021 54.000 0.021 0.000 0.905 363 D CB -0.404 40.442 40.800 0.077 0.000 0.895 363 D HN 0.480 nan 8.370 nan 0.000 0.532 364 G N -0.028 108.742 108.800 -0.049 0.000 2.143 364 G HA2 -0.299 3.671 3.960 0.016 0.000 0.249 364 G HA3 -0.299 3.671 3.960 0.016 0.000 0.249 364 G C 0.181 175.011 174.900 -0.115 0.000 0.981 364 G CA 0.044 45.098 45.100 -0.077 0.000 0.665 364 G HN 0.517 nan 8.290 nan 0.000 0.528 365 R N -1.121 119.273 120.500 -0.176 0.000 2.832 365 R HA 0.662 5.011 4.340 0.016 0.000 0.271 365 R C -0.594 175.445 176.300 -0.436 0.000 0.996 365 R CA -0.861 55.065 56.100 -0.289 0.000 0.977 365 R CB 2.329 32.404 30.300 -0.376 0.000 1.168 365 R HN 0.081 nan 8.270 nan 0.000 0.482 366 V N 3.120 122.804 119.914 -0.383 0.000 2.293 366 V HA 0.171 4.300 4.120 0.016 0.000 0.275 366 V C -0.301 175.636 176.094 -0.261 0.000 1.021 366 V CA -0.703 61.415 62.300 -0.303 0.000 0.815 366 V CB 0.832 32.544 31.823 -0.185 0.000 1.025 366 V HN 0.654 nan 8.190 nan 0.000 0.448 367 H N 4.462 123.516 119.070 -0.025 0.000 2.923 367 H HA 0.164 4.729 4.556 0.016 0.000 0.251 367 H C 0.126 175.428 175.328 -0.043 0.000 1.741 367 H CA -0.403 55.633 56.048 -0.020 0.000 1.387 367 H CB 0.116 29.862 29.762 -0.027 0.000 1.740 367 H HN 0.753 nan 8.280 nan 0.000 0.544 368 D N 1.292 121.714 120.400 0.037 0.000 2.943 368 D HA -0.036 4.613 4.640 0.016 0.000 0.249 368 D C 1.230 177.480 176.300 -0.084 0.000 1.231 368 D CA -0.508 53.475 54.000 -0.028 0.000 0.979 368 D CB 0.680 41.484 40.800 0.008 0.000 1.053 368 D HN 0.169 nan 8.370 nan 0.000 0.504 369 Q N 1.955 121.699 119.800 -0.094 0.000 2.170 369 Q HA -0.238 4.112 4.340 0.016 0.000 0.203 369 Q C 1.397 177.268 176.000 -0.215 0.000 0.976 369 Q CA 1.957 57.681 55.803 -0.132 0.000 0.858 369 Q CB -0.267 28.410 28.738 -0.102 0.000 0.907 369 Q HN 0.507 nan 8.270 nan 0.000 0.433 370 N N -0.214 118.280 118.700 -0.343 0.000 2.205 370 N HA -0.223 4.527 4.740 0.016 0.000 0.186 370 N C 1.612 176.870 175.510 -0.420 0.000 1.015 370 N CA 1.705 54.409 53.050 -0.578 0.000 0.862 370 N CB -0.584 37.211 38.487 -1.153 0.000 0.986 370 N HN 0.284 nan 8.380 nan 0.000 0.429 371 R N 0.234 120.600 120.500 -0.224 0.000 2.090 371 R HA 0.169 4.518 4.340 0.016 0.000 0.228 371 R C 2.133 178.457 176.300 0.039 0.000 1.110 371 R CA 0.783 56.973 56.100 0.149 0.000 0.973 371 R CB -0.190 30.217 30.300 0.178 0.000 0.869 371 R HN 0.238 nan 8.270 nan 0.000 0.440 372 I N 1.089 121.546 120.570 -0.189 0.000 2.163 372 I HA -0.316 3.863 4.170 0.016 0.000 0.243 372 I C 1.609 177.455 176.117 -0.450 0.000 1.085 372 I CA 1.438 62.398 61.300 -0.567 0.000 1.347 372 I CB -0.363 37.243 38.000 -0.658 0.000 1.044 372 I HN 0.180 nan 8.210 nan 0.000 0.408 373 D N 0.038 120.315 120.400 -0.204 0.000 2.104 373 D HA -0.243 4.406 4.640 0.016 0.000 0.194 373 D C 1.915 178.252 176.300 0.063 0.000 0.994 373 D CA 1.416 55.366 54.000 -0.082 0.000 0.830 373 D CB -0.504 40.272 40.800 -0.040 0.000 0.959 373 D HN 0.355 nan 8.370 nan 0.000 0.452 374 Y N 1.308 121.665 120.300 0.095 0.000 2.070 374 Y HA -0.200 4.363 4.550 0.021 0.000 0.280 374 Y C 2.271 178.397 175.900 0.377 0.000 1.148 374 Y CA 1.526 59.810 58.100 0.307 0.000 1.125 374 Y CB -0.499 38.201 38.460 0.400 0.000 0.975 374 Y HN -0.080 nan 8.280 nan 0.000 0.492 375 L N 0.349 121.840 121.223 0.447 0.000 2.046 375 L HA -0.249 4.100 4.340 0.016 0.000 0.208 375 L C 2.621 179.706 176.870 0.358 0.000 1.077 375 L CA 2.032 57.139 54.840 0.444 0.000 0.747 375 L CB -0.656 41.629 42.059 0.376 0.000 0.896 375 L HN 0.221 nan 8.230 nan 0.000 0.432 376 K N 0.570 121.040 120.400 0.116 0.000 2.032 376 K HA -0.212 4.117 4.320 0.016 0.000 0.209 376 K C 2.115 178.825 176.600 0.184 0.000 1.048 376 K CA 1.539 57.974 56.287 0.247 0.000 0.927 376 K CB -0.148 32.403 32.500 0.085 0.000 0.712 376 K HN 0.246 nan 8.250 nan 0.000 0.441 377 A N 0.458 123.321 122.820 0.073 0.000 1.933 377 A HA -0.170 4.160 4.320 0.016 0.000 0.218 377 A C 1.685 179.226 177.584 -0.072 0.000 1.175 377 A CA 1.766 53.781 52.037 -0.037 0.000 0.628 377 A CB -0.772 18.140 19.000 -0.146 0.000 0.814 377 A HN 0.524 nan 8.150 nan 0.000 0.444 378 H N -0.856 118.254 119.070 0.067 0.000 2.372 378 H HA 0.151 4.717 4.556 0.017 0.000 0.301 378 H C 1.892 177.349 175.328 0.214 0.000 1.065 378 H CA 1.436 57.566 56.048 0.136 0.000 1.364 378 H CB -0.117 29.742 29.762 0.162 0.000 1.406 378 H HN 0.411 nan 8.280 nan 0.000 0.521 379 I N 0.241 120.998 120.570 0.312 0.000 2.264 379 I HA -0.226 3.953 4.170 0.016 0.000 0.248 379 I C 2.616 178.962 176.117 0.382 0.000 1.111 379 I CA 1.266 62.699 61.300 0.222 0.000 1.382 379 I CB -0.393 37.704 38.000 0.161 0.000 1.060 379 I HN 0.394 nan 8.210 nan 0.000 0.418 380 G N -0.147 108.822 108.800 0.282 0.000 2.446 380 G HA2 -0.245 3.724 3.960 0.016 0.000 0.217 380 G HA3 -0.245 3.724 3.960 0.016 0.000 0.217 380 G C 1.566 176.634 174.900 0.279 0.000 1.168 380 G CA 0.396 45.638 45.100 0.237 0.000 0.771 380 G HN 0.268 nan 8.290 nan 0.000 0.551 381 Q N 0.392 120.314 119.800 0.204 0.000 2.167 381 Q HA 0.037 4.387 4.340 0.016 0.000 0.202 381 Q C 2.905 179.065 176.000 0.268 0.000 0.970 381 Q CA 1.327 57.241 55.803 0.186 0.000 0.855 381 Q CB -0.565 28.242 28.738 0.116 0.000 0.911 381 Q HN 0.471 nan 8.270 nan 0.000 0.438 382 A N -0.528 122.478 122.820 0.310 0.000 1.929 382 A HA -0.152 4.177 4.320 0.016 0.000 0.216 382 A C 1.861 179.563 177.584 0.197 0.000 1.176 382 A CA 0.938 53.158 52.037 0.304 0.000 0.628 382 A CB -0.965 18.287 19.000 0.420 0.000 0.816 382 A HN 0.510 nan 8.150 nan 0.000 0.444 383 W N 1.108 122.406 121.300 -0.005 0.000 2.318 383 W HA -0.264 4.404 4.660 0.015 0.000 0.313 383 W C 2.191 178.575 176.519 -0.223 0.000 1.221 383 W CA 2.481 59.576 57.345 -0.418 0.000 1.266 383 W CB -0.148 29.103 29.460 -0.350 0.000 1.150 383 W HN 0.295 nan 8.180 nan 0.000 0.496 384 K N -0.069 120.360 120.400 0.048 0.000 2.020 384 K HA -0.248 4.081 4.320 0.016 0.000 0.212 384 K C 2.204 178.758 176.600 -0.077 0.000 1.050 384 K CA 2.125 58.374 56.287 -0.063 0.000 0.929 384 K CB -0.659 31.892 32.500 0.085 0.000 0.714 384 K HN 0.171 nan 8.250 nan 0.000 0.443 385 A N 1.098 123.963 122.820 0.074 0.000 1.933 385 A HA -0.151 4.178 4.320 0.016 0.000 0.218 385 A C 2.086 179.573 177.584 -0.160 0.000 1.175 385 A CA 1.532 53.552 52.037 -0.028 0.000 0.628 385 A CB -0.594 18.373 19.000 -0.054 0.000 0.814 385 A HN 0.372 nan 8.150 nan 0.000 0.444 386 I N -0.339 120.082 120.570 -0.248 0.000 2.208 386 I HA -0.288 3.891 4.170 0.016 0.000 0.245 386 I C 2.447 178.338 176.117 -0.378 0.000 1.097 386 I CA 1.268 62.376 61.300 -0.320 0.000 1.363 386 I CB -0.322 37.408 38.000 -0.451 0.000 1.051 386 I HN 0.345 nan 8.210 nan 0.000 0.413 387 Q N 0.698 120.175 119.800 -0.539 0.000 2.291 387 Q HA -0.135 4.215 4.340 0.016 0.000 0.205 387 Q C 1.252 177.086 176.000 -0.276 0.000 0.970 387 Q CA 1.116 56.618 55.803 -0.501 0.000 0.876 387 Q CB -0.325 27.965 28.738 -0.746 0.000 0.935 387 Q HN 0.624 nan 8.270 nan 0.000 0.455 388 E N -0.417 119.662 120.200 -0.202 0.000 2.419 388 E HA 0.268 4.627 4.350 0.016 0.000 0.190 388 E C 0.415 176.940 176.600 -0.124 0.000 1.040 388 E CA 0.247 56.574 56.400 -0.121 0.000 0.900 388 E CB 0.308 29.979 29.700 -0.049 0.000 1.054 388 E HN 0.403 nan 8.360 nan 0.000 0.462 389 G N 1.007 109.721 108.800 -0.143 0.000 2.157 389 G HA2 -0.272 3.698 3.960 0.016 0.000 0.239 389 G HA3 -0.272 3.698 3.960 0.016 0.000 0.239 389 G C 0.406 175.240 174.900 -0.111 0.000 0.982 389 G CA -0.063 44.967 45.100 -0.118 0.000 0.650 389 G HN 0.195 nan 8.290 nan 0.000 0.527 390 V N 2.583 122.423 119.914 -0.124 0.000 2.479 390 V HA 0.299 4.428 4.120 0.016 0.000 0.281 390 V C -0.711 175.337 176.094 -0.077 0.000 1.031 390 V CA -0.382 61.853 62.300 -0.107 0.000 1.038 390 V CB 1.140 32.892 31.823 -0.119 0.000 0.981 390 V HN 0.247 nan 8.190 nan 0.000 0.478 391 P HA 0.066 nan 4.420 nan 0.000 0.238 391 P C -0.302 176.965 177.300 -0.055 0.000 1.714 391 P CA -0.314 62.757 63.100 -0.047 0.000 0.908 391 P CB 0.016 31.696 31.700 -0.034 0.000 1.893 392 L N 1.432 122.643 121.223 -0.019 0.000 2.433 392 L HA 0.083 4.432 4.340 0.016 0.000 0.275 392 L C 1.139 178.028 176.870 0.031 0.000 1.128 392 L CA 0.745 55.598 54.840 0.021 0.000 0.875 392 L CB 0.288 42.444 42.059 0.162 0.000 1.171 392 L HN -0.112 nan 8.230 nan 0.000 0.463 393 K N 4.099 124.293 120.400 -0.342 0.000 2.353 393 K HA 0.465 4.795 4.320 0.016 0.000 0.195 393 K C 0.442 176.486 176.600 -0.926 0.000 1.031 393 K CA 0.453 56.440 56.287 -0.500 0.000 1.079 393 K CB 0.863 32.992 32.500 -0.619 0.000 0.857 393 K HN 0.745 nan 8.250 nan 0.000 0.535 394 G N 0.427 108.640 108.800 -0.978 0.000 2.547 394 G HA2 0.390 4.359 3.960 0.016 0.000 0.291 394 G HA3 0.390 4.359 3.960 0.016 0.000 0.291 394 G C -2.370 172.353 174.900 -0.295 0.000 1.471 394 G CA -0.648 43.843 45.100 -1.014 0.000 0.798 394 G HN 0.023 nan 8.290 nan 0.000 0.504 395 Y N 0.063 120.098 120.300 -0.441 0.000 2.441 395 Y HA 0.745 5.305 4.550 0.017 0.000 0.334 395 Y C -2.017 173.897 175.900 0.022 0.000 1.061 395 Y CA -1.519 56.614 58.100 0.055 0.000 1.032 395 Y CB 1.785 40.385 38.460 0.234 0.000 1.266 395 Y HN 0.463 nan 8.280 nan 0.000 0.441 396 F N 5.563 125.301 119.950 -0.354 0.000 2.507 396 F HA 0.521 5.057 4.527 0.015 0.000 0.328 396 F C -0.615 175.009 175.800 -0.294 0.000 1.136 396 F CA -1.125 56.769 58.000 -0.177 0.000 0.930 396 F CB 1.744 40.671 39.000 -0.122 0.000 1.166 396 F HN 0.219 nan 8.300 nan 0.000 0.436 397 V N 3.896 123.802 119.914 -0.013 0.000 2.508 397 V HA -0.053 4.077 4.120 0.016 0.000 0.281 397 V C -0.268 175.909 176.094 0.139 0.000 1.041 397 V CA -0.522 61.758 62.300 -0.034 0.000 1.016 397 V CB 0.655 32.333 31.823 -0.240 0.000 0.984 397 V HN 0.726 nan 8.190 nan 0.000 0.478 398 W N 5.949 127.278 121.300 0.048 0.000 2.332 398 W HA 0.561 5.224 4.660 0.005 0.000 0.306 398 W C -0.064 176.567 176.519 0.187 0.000 1.149 398 W CA -0.042 57.371 57.345 0.113 0.000 1.271 398 W CB 1.517 31.066 29.460 0.149 0.000 1.243 398 W HN 0.616 nan 8.180 nan 0.000 0.459 399 S N 4.387 119.947 115.700 -0.232 0.000 2.627 399 S HA 0.284 4.763 4.470 0.016 0.000 0.283 399 S C 0.399 174.818 174.600 -0.300 0.000 1.127 399 S CA -0.719 57.072 58.200 -0.681 0.000 0.863 399 S CB 1.490 63.895 63.200 -1.325 0.000 1.121 399 S HN 0.527 nan 8.310 nan 0.000 0.479 400 L N 2.844 123.916 121.223 -0.250 0.000 1.990 400 L HA 0.235 4.584 4.340 0.016 0.000 0.213 400 L C -0.033 176.752 176.870 -0.142 0.000 1.072 400 L CA 2.054 56.816 54.840 -0.131 0.000 0.755 400 L CB -0.469 41.538 42.059 -0.087 0.000 0.889 400 L HN 0.656 nan 8.230 nan 0.000 0.432 401 L N -0.223 120.888 121.223 -0.187 0.000 2.342 401 L HA 0.363 4.713 4.340 0.016 0.000 0.271 401 L C -0.520 176.279 176.870 -0.119 0.000 1.008 401 L CA -1.265 53.496 54.840 -0.132 0.000 0.818 401 L CB 1.272 43.272 42.059 -0.098 0.000 1.296 401 L HN -0.093 nan 8.230 nan 0.000 0.427 402 D N 2.153 122.499 120.400 -0.089 0.000 2.506 402 D HA 0.135 4.785 4.640 0.016 0.000 0.234 402 D C -0.424 175.940 176.300 0.107 0.000 1.143 402 D CA 0.719 54.709 54.000 -0.017 0.000 0.871 402 D CB 0.498 41.205 40.800 -0.155 0.000 1.190 402 D HN 0.673 nan 8.370 nan 0.000 0.459 403 N N -0.548 118.277 118.700 0.208 0.000 3.364 403 N HA 0.233 4.982 4.740 0.016 0.000 0.294 403 N C -1.385 174.218 175.510 0.155 0.000 1.562 403 N CA -0.932 52.262 53.050 0.239 0.000 0.862 403 N CB 0.186 38.695 38.487 0.037 0.000 1.691 403 N HN 0.221 nan 8.380 nan 0.000 0.572 404 F N 0.840 120.656 119.950 -0.224 0.000 2.487 404 F HA 0.248 4.824 4.527 0.081 0.000 0.364 404 F C 0.664 176.074 175.800 -0.651 0.000 1.126 404 F CA -0.241 57.322 58.000 -0.727 0.000 1.135 404 F CB 0.424 38.968 39.000 -0.760 0.000 1.127 404 F HN 0.643 nan 8.300 nan 0.000 0.559 405 E N 7.456 127.180 120.200 -0.793 0.000 2.261 405 E HA 0.171 4.531 4.350 0.016 0.000 0.308 405 E C -0.208 176.030 176.600 -0.603 0.000 1.400 405 E CA -0.089 55.976 56.400 -0.559 0.000 1.542 405 E CB -0.485 29.144 29.700 -0.118 0.000 1.369 405 E HN 0.736 nan 8.360 nan 0.000 0.493 406 W N 0.998 121.793 121.300 -0.843 0.000 2.047 406 W HA -0.470 4.185 4.660 -0.008 0.000 0.283 406 W C 1.743 178.074 176.519 -0.312 0.000 1.201 406 W CA 0.886 57.843 57.345 -0.646 0.000 1.140 406 W CB -1.634 27.607 29.460 -0.365 0.000 0.885 406 W HN 0.338 nan 8.180 nan 0.000 0.538 407 A N 0.163 123.272 122.820 0.481 0.000 2.216 407 A HA -0.088 4.241 4.320 0.016 0.000 0.214 407 A C 1.544 179.221 177.584 0.154 0.000 1.160 407 A CA 1.768 54.066 52.037 0.435 0.000 0.725 407 A CB -0.532 18.810 19.000 0.570 0.000 0.784 407 A HN 0.453 nan 8.150 nan 0.000 0.472 408 E N -0.445 119.771 120.200 0.027 0.000 2.478 408 E HA 0.201 4.561 4.350 0.016 0.000 0.194 408 E C 1.478 177.954 176.600 -0.206 0.000 1.045 408 E CA 0.578 56.946 56.400 -0.053 0.000 0.868 408 E CB -0.462 29.222 29.700 -0.028 0.000 0.885 408 E HN 0.627 nan 8.360 nan 0.000 0.505 409 G N 1.338 109.843 108.800 -0.492 0.000 2.574 409 G HA2 -0.358 3.612 3.960 0.016 0.000 0.282 409 G HA3 -0.358 3.612 3.960 0.016 0.000 0.282 409 G C 0.404 174.912 174.900 -0.653 0.000 1.257 409 G CA 0.448 45.123 45.100 -0.707 0.000 0.956 409 G HN 0.314 nan 8.290 nan 0.000 0.560 410 Y N 1.546 121.748 120.300 -0.163 0.000 2.578 410 Y HA 0.211 4.785 4.550 0.041 0.000 0.297 410 Y C 2.966 178.840 175.900 -0.043 0.000 1.176 410 Y CA 1.336 59.346 58.100 -0.150 0.000 1.315 410 Y CB -0.059 38.178 38.460 -0.371 0.000 1.031 410 Y HN 0.615 nan 8.280 nan 0.000 0.524 411 S N -0.885 114.829 115.700 0.023 0.000 2.561 411 S HA 0.017 4.497 4.470 0.016 0.000 0.225 411 S C 0.455 175.053 174.600 -0.003 0.000 0.977 411 S CA 0.096 58.313 58.200 0.030 0.000 0.926 411 S CB -0.052 63.151 63.200 0.005 0.000 0.769 411 S HN -0.037 nan 8.310 nan 0.000 0.533 412 K N 2.092 122.482 120.400 -0.017 0.000 2.358 412 K HA 0.413 4.742 4.320 0.016 0.000 0.260 412 K C -0.938 175.672 176.600 0.016 0.000 0.956 412 K CA -0.185 56.070 56.287 -0.053 0.000 0.834 412 K CB 1.612 34.080 32.500 -0.054 0.000 1.102 412 K HN 0.288 nan 8.250 nan 0.000 0.431 413 R N 2.651 123.104 120.500 -0.079 0.000 2.246 413 R HA 0.340 4.689 4.340 0.016 0.000 0.332 413 R C 0.171 176.398 176.300 -0.121 0.000 0.974 413 R CA -0.265 55.822 56.100 -0.022 0.000 0.837 413 R CB 0.468 30.753 30.300 -0.025 0.000 1.145 413 R HN 0.488 nan 8.270 nan 0.000 0.467 414 F N 0.340 120.294 119.950 0.007 0.000 2.704 414 F HA 0.219 4.744 4.527 -0.003 0.000 0.304 414 F C 1.688 177.477 175.800 -0.019 0.000 1.094 414 F CA -0.264 57.762 58.000 0.043 0.000 1.275 414 F CB 0.739 39.878 39.000 0.232 0.000 1.073 414 F HN 0.611 nan 8.300 nan 0.000 0.586 415 G N 1.001 109.848 108.800 0.080 0.000 2.594 415 G HA2 0.265 4.235 3.960 0.016 0.000 0.243 415 G HA3 0.265 4.235 3.960 0.016 0.000 0.243 415 G C 1.027 175.935 174.900 0.014 0.000 1.229 415 G CA -0.336 44.758 45.100 -0.011 0.000 0.843 415 G HN 0.416 nan 8.290 nan 0.000 0.578 416 I N -1.521 119.042 120.570 -0.011 0.000 3.728 416 I HA 0.293 4.472 4.170 0.016 0.000 0.307 416 I C -0.343 175.753 176.117 -0.034 0.000 1.276 416 I CA -0.095 61.206 61.300 0.003 0.000 1.285 416 I CB 0.165 38.175 38.000 0.016 0.000 1.038 416 I HN 0.000 nan 8.210 nan 0.000 0.445 417 V N 1.407 121.293 119.914 -0.046 0.000 2.448 417 V HA 0.285 4.415 4.120 0.016 0.000 0.295 417 V C -0.686 175.395 176.094 -0.021 0.000 1.025 417 V CA -0.707 61.562 62.300 -0.051 0.000 0.859 417 V CB 1.343 33.121 31.823 -0.074 0.000 0.988 417 V HN 0.195 nan 8.190 nan 0.000 0.431 418 Y N 4.633 124.862 120.300 -0.119 0.000 2.425 418 Y HA 0.462 5.024 4.550 0.021 0.000 0.331 418 Y C -0.066 175.724 175.900 -0.184 0.000 1.157 418 Y CA 0.211 58.231 58.100 -0.134 0.000 1.372 418 Y CB 1.156 39.543 38.460 -0.121 0.000 1.253 418 Y HN 0.412 nan 8.280 nan 0.000 0.536 419 V N 6.422 125.942 119.914 -0.655 0.000 2.409 419 V HA 0.155 4.284 4.120 0.016 0.000 0.291 419 V C -0.672 174.870 176.094 -0.920 0.000 1.020 419 V CA -1.061 60.853 62.300 -0.644 0.000 0.848 419 V CB 1.556 32.963 31.823 -0.693 0.000 0.990 419 V HN 0.710 nan 8.190 nan 0.000 0.430 420 D N 3.396 123.587 120.400 -0.348 0.000 2.380 420 D HA 0.191 4.840 4.640 0.016 0.000 0.230 420 D C 0.255 176.430 176.300 -0.209 0.000 1.154 420 D CA -0.140 53.766 54.000 -0.158 0.000 0.859 420 D CB 1.055 41.904 40.800 0.081 0.000 1.045 420 D HN 0.492 nan 8.370 nan 0.000 0.495 421 Y N 1.549 121.792 120.300 -0.094 0.000 2.439 421 Y HA -0.150 4.417 4.550 0.029 0.000 0.292 421 Y C 2.647 178.488 175.900 -0.099 0.000 1.130 421 Y CA 0.918 58.931 58.100 -0.144 0.000 1.254 421 Y CB -0.259 38.056 38.460 -0.240 0.000 1.000 421 Y HN 0.439 nan 8.280 nan 0.000 0.554 422 S N -1.411 114.332 115.700 0.072 0.000 2.428 422 S HA -0.118 4.362 4.470 0.016 0.000 0.230 422 S C 1.723 176.334 174.600 0.019 0.000 1.014 422 S CA 1.418 59.641 58.200 0.038 0.000 0.957 422 S CB -0.739 62.483 63.200 0.036 0.000 0.784 422 S HN 0.505 nan 8.310 nan 0.000 0.499 423 T N -3.712 110.848 114.554 0.010 0.000 2.959 423 T HA 0.279 4.638 4.350 0.016 0.000 0.254 423 T C 0.530 175.224 174.700 -0.010 0.000 1.003 423 T CA 0.202 62.301 62.100 -0.001 0.000 0.950 423 T CB 0.057 68.923 68.868 -0.004 0.000 1.090 423 T HN 0.170 nan 8.240 nan 0.000 0.503 424 Q N 0.111 119.900 119.800 -0.020 0.000 2.424 424 Q HA -0.148 4.201 4.340 0.016 0.000 0.234 424 Q C -0.002 175.968 176.000 -0.049 0.000 0.748 424 Q CA 0.808 56.591 55.803 -0.034 0.000 1.286 424 Q CB -1.742 26.991 28.738 -0.009 0.000 1.494 424 Q HN 0.722 nan 8.270 nan 0.000 0.683 425 K N 1.327 121.703 120.400 -0.041 0.000 2.412 425 K HA 0.195 4.524 4.320 0.016 0.000 0.281 425 K C -0.107 176.474 176.600 -0.032 0.000 1.027 425 K CA 0.106 56.375 56.287 -0.030 0.000 0.989 425 K CB 0.470 32.963 32.500 -0.012 0.000 0.935 425 K HN -0.057 nan 8.250 nan 0.000 0.475 426 R N 3.525 124.006 120.500 -0.032 0.000 2.368 426 R HA 0.437 4.786 4.340 0.016 0.000 0.302 426 R C -0.640 175.656 176.300 -0.007 0.000 1.002 426 R CA -0.232 55.851 56.100 -0.028 0.000 0.929 426 R CB 0.901 31.173 30.300 -0.048 0.000 1.073 426 R HN 0.507 nan 8.270 nan 0.000 0.464 427 I N 2.875 123.457 120.570 0.019 0.000 2.468 427 I HA 0.215 4.394 4.170 0.016 0.000 0.284 427 I C -0.571 175.519 176.117 -0.044 0.000 1.038 427 I CA -1.079 60.216 61.300 -0.009 0.000 1.083 427 I CB 1.977 39.956 38.000 -0.036 0.000 1.223 427 I HN 0.231 nan 8.210 nan 0.000 0.443 428 V N 6.740 126.583 119.914 -0.117 0.000 2.617 428 V HA -0.002 4.127 4.120 0.016 0.000 0.304 428 V C 0.679 176.597 176.094 -0.294 0.000 1.040 428 V CA 0.003 62.130 62.300 -0.288 0.000 1.149 428 V CB -0.188 31.280 31.823 -0.592 0.000 0.914 428 V HN 0.660 nan 8.190 nan 0.000 0.487 429 K N 3.222 123.493 120.400 -0.216 0.000 2.098 429 K HA 0.264 4.593 4.320 0.016 0.000 0.244 429 K C 0.550 177.106 176.600 -0.074 0.000 1.014 429 K CA -0.790 55.432 56.287 -0.108 0.000 0.917 429 K CB 0.579 33.068 32.500 -0.018 0.000 1.072 429 K HN 0.475 nan 8.250 nan 0.000 0.477 430 D N 0.652 121.093 120.400 0.068 0.000 2.149 430 D HA -0.183 4.467 4.640 0.016 0.000 0.198 430 D C 1.935 178.373 176.300 0.230 0.000 0.990 430 D CA 1.868 55.999 54.000 0.219 0.000 0.839 430 D CB -0.285 40.630 40.800 0.191 0.000 0.948 430 D HN 0.580 nan 8.370 nan 0.000 0.460 431 S N -0.292 115.495 115.700 0.145 0.000 2.368 431 S HA -0.106 4.374 4.470 0.016 0.000 0.225 431 S C 2.285 177.071 174.600 0.310 0.000 1.030 431 S CA 1.362 59.684 58.200 0.202 0.000 0.999 431 S CB -1.011 62.257 63.200 0.113 0.000 0.844 431 S HN 0.271 nan 8.310 nan 0.000 0.459 432 G N 0.274 109.151 108.800 0.129 0.000 2.418 432 G HA2 -0.135 3.834 3.960 0.016 0.000 0.217 432 G HA3 -0.135 3.834 3.960 0.016 0.000 0.217 432 G C 1.220 176.182 174.900 0.103 0.000 1.158 432 G CA 0.941 46.080 45.100 0.065 0.000 0.771 432 G HN 0.564 nan 8.290 nan 0.000 0.545 433 Y N -0.990 119.416 120.300 0.176 0.000 2.200 433 Y HA -0.004 4.557 4.550 0.017 0.000 0.290 433 Y C 2.459 178.447 175.900 0.146 0.000 1.137 433 Y CA 0.434 58.607 58.100 0.122 0.000 1.163 433 Y CB -0.818 37.699 38.460 0.095 0.000 0.988 433 Y HN 0.392 nan 8.280 nan 0.000 0.518 434 W N -0.464 120.953 121.300 0.195 0.000 2.338 434 W HA -0.347 4.323 4.660 0.016 0.000 0.304 434 W C 2.314 178.891 176.519 0.098 0.000 1.212 434 W CA 2.192 59.610 57.345 0.121 0.000 1.264 434 W CB -0.897 28.635 29.460 0.120 0.000 1.142 434 W HN 0.183 nan 8.180 nan 0.000 0.512 435 Y N 0.697 121.070 120.300 0.121 0.000 2.242 435 Y HA -0.148 4.413 4.550 0.019 0.000 0.291 435 Y C 2.793 178.517 175.900 -0.294 0.000 1.137 435 Y CA 2.032 60.028 58.100 -0.173 0.000 1.181 435 Y CB -1.122 37.421 38.460 0.139 0.000 0.989 435 Y HN -0.029 nan 8.280 nan 0.000 0.527 436 S N 0.041 115.674 115.700 -0.111 0.000 2.387 436 S HA -0.260 4.219 4.470 0.016 0.000 0.230 436 S C 2.003 176.412 174.600 -0.318 0.000 1.035 436 S CA 1.900 59.985 58.200 -0.192 0.000 1.014 436 S CB -0.553 62.644 63.200 -0.005 0.000 0.836 436 S HN 0.670 nan 8.310 nan 0.000 0.466 437 N N 0.449 118.952 118.700 -0.328 0.000 2.171 437 N HA -0.018 4.731 4.740 0.016 0.000 0.184 437 N C 1.577 176.762 175.510 -0.542 0.000 1.021 437 N CA 1.418 54.251 53.050 -0.361 0.000 0.854 437 N CB -0.436 37.873 38.487 -0.296 0.000 0.994 437 N HN 0.239 nan 8.380 nan 0.000 0.426 438 V N 0.033 119.456 119.914 -0.818 0.000 2.282 438 V HA -0.238 3.891 4.120 0.016 0.000 0.249 438 V C 2.277 177.707 176.094 -1.107 0.000 1.057 438 V CA 1.583 63.276 62.300 -1.012 0.000 1.032 438 V CB -0.629 30.414 31.823 -1.300 0.000 0.645 438 V HN 0.170 nan 8.190 nan 0.000 0.447 439 V N -0.508 118.717 119.914 -1.148 0.000 2.307 439 V HA -0.264 3.866 4.120 0.016 0.000 0.245 439 V C 2.618 178.413 176.094 -0.498 0.000 1.045 439 V CA 2.284 63.961 62.300 -1.037 0.000 1.024 439 V CB -0.795 30.580 31.823 -0.746 0.000 0.651 439 V HN 0.524 nan 8.190 nan 0.000 0.449 440 K N 0.399 120.578 120.400 -0.368 0.000 2.044 440 K HA -0.198 4.132 4.320 0.016 0.000 0.210 440 K C 1.791 178.288 176.600 -0.172 0.000 1.049 440 K CA 1.976 58.138 56.287 -0.208 0.000 0.927 440 K CB -0.783 31.613 32.500 -0.174 0.000 0.713 440 K HN 0.686 nan 8.250 nan 0.000 0.443 441 N N 0.733 119.292 118.700 -0.234 0.000 2.461 441 N HA -0.002 4.747 4.740 0.016 0.000 0.188 441 N C 0.469 175.921 175.510 -0.096 0.000 1.134 441 N CA 0.676 53.629 53.050 -0.162 0.000 0.878 441 N CB -0.527 37.842 38.487 -0.196 0.000 0.972 441 N HN 0.469 nan 8.380 nan 0.000 0.456 442 N N -0.113 118.523 118.700 -0.107 0.000 2.721 442 N HA -0.184 4.566 4.740 0.016 0.000 0.249 442 N C -0.027 175.608 175.510 0.209 0.000 1.072 442 N CA 1.161 54.309 53.050 0.163 0.000 0.710 442 N CB -1.053 37.599 38.487 0.275 0.000 0.993 442 N HN 0.532 nan 8.380 nan 0.000 0.547 443 G N -2.348 106.390 108.800 -0.103 0.000 2.343 443 G HA2 0.317 4.287 3.960 0.016 0.000 0.289 443 G HA3 0.317 4.287 3.960 0.016 0.000 0.289 443 G C -1.243 173.548 174.900 -0.182 0.000 1.295 443 G CA -0.532 44.586 45.100 0.031 0.000 0.869 443 G HN 0.232 nan 8.290 nan 0.000 0.522 444 L N 0.101 121.270 121.223 -0.089 0.000 2.399 444 L HA 0.770 5.120 4.340 0.016 0.000 0.265 444 L C 0.971 177.760 176.870 -0.135 0.000 1.089 444 L CA 0.069 54.831 54.840 -0.130 0.000 0.802 444 L CB 1.396 43.426 42.059 -0.048 0.000 1.180 444 L HN 1.066 nan 8.230 nan 0.000 0.454 445 E N 0.386 120.526 120.200 -0.100 0.000 4.176 445 E HA 0.518 4.877 4.350 0.016 0.000 0.222 445 E C -0.510 176.064 176.600 -0.043 0.000 1.142 445 E CA 0.392 56.740 56.400 -0.086 0.000 1.400 445 E CB 0.343 29.989 29.700 -0.090 0.000 1.206 445 E HN 0.889 nan 8.360 nan 0.000 0.413 446 D N 0.000 120.384 120.400 -0.027 0.000 6.856 446 D HA 0.000 4.649 4.640 0.016 0.000 0.175 446 D CA 0.000 54.000 54.000 0.001 0.000 0.868 446 D CB 0.000 nan 40.800 nan 0.000 0.688 446 D HN 0.000 nan 8.370 nan 0.000 0.683