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 2j7e_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEX XXXIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPXXXAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.874 176.094 -0.367 0.000 1.182 3 V CA 0.000 62.184 62.300 -0.193 0.000 1.235 3 V CB 0.000 31.754 31.823 -0.115 0.000 1.184 4 K N 2.713 122.813 120.400 -0.500 0.000 2.540 4 K HA 0.510 4.836 4.320 0.010 0.000 0.218 4 K C -0.641 175.709 176.600 -0.418 0.000 1.017 4 K CA -0.574 55.095 56.287 -1.029 0.000 1.029 4 K CB 1.710 33.262 32.500 -1.581 0.000 1.348 4 K HN 0.657 nan 8.250 nan 0.000 0.508 5 K N 1.839 122.215 120.400 -0.040 0.000 2.174 5 K HA 0.305 4.631 4.320 0.010 0.000 0.275 5 K C -0.336 176.473 176.600 0.349 0.000 1.015 5 K CA -0.433 55.981 56.287 0.212 0.000 0.933 5 K CB 0.660 33.250 32.500 0.150 0.000 1.025 5 K HN 0.139 nan 8.250 nan 0.000 0.463 6 F N 2.342 122.383 119.950 0.150 0.000 2.380 6 F HA 0.296 4.830 4.527 0.011 0.000 0.321 6 F C -1.561 174.235 175.800 -0.005 0.000 1.103 6 F CA -2.253 55.722 58.000 -0.043 0.000 1.067 6 F CB -0.006 38.706 39.000 -0.479 0.000 1.265 6 F HN 0.371 nan 8.300 nan 0.000 0.517 7 P HA -0.043 nan 4.420 nan 0.000 0.269 7 P C -0.615 176.797 177.300 0.187 0.000 1.211 7 P CA -0.133 63.038 63.100 0.119 0.000 0.781 7 P CB 0.355 32.124 31.700 0.116 0.000 0.877 8 E N 0.740 121.024 120.200 0.139 0.000 2.414 8 E HA 0.188 4.544 4.350 0.010 0.000 0.263 8 E C 1.082 177.771 176.600 0.148 0.000 1.000 8 E CA 0.870 57.354 56.400 0.140 0.000 0.914 8 E CB -0.311 29.448 29.700 0.098 0.000 0.948 8 E HN 0.755 nan 8.360 nan 0.000 0.444 9 G N 3.995 112.889 108.800 0.157 0.000 2.179 9 G HA2 -0.329 3.637 3.960 0.010 0.000 0.260 9 G HA3 -0.329 3.637 3.960 0.010 0.000 0.260 9 G C 0.076 175.054 174.900 0.130 0.000 0.977 9 G CA 0.116 45.296 45.100 0.132 0.000 0.641 9 G HN 0.589 nan 8.290 nan 0.000 0.533 10 F N 0.499 120.447 119.950 -0.004 0.000 2.608 10 F HA 0.441 4.973 4.527 0.010 0.000 0.380 10 F C 0.637 176.289 175.800 -0.247 0.000 1.083 10 F CA -0.415 57.499 58.000 -0.142 0.000 1.266 10 F CB 0.451 39.347 39.000 -0.172 0.000 1.076 10 F HN 0.027 nan 8.300 nan 0.000 0.574 11 L N 7.880 128.612 121.223 -0.820 0.000 2.270 11 L HA 0.230 4.576 4.340 0.010 0.000 0.286 11 L C -1.352 175.061 176.870 -0.761 0.000 1.059 11 L CA -0.243 54.278 54.840 -0.531 0.000 0.839 11 L CB -0.148 41.747 42.059 -0.275 0.000 1.221 11 L HN 0.511 nan 8.230 nan 0.000 0.431 12 W N 4.223 125.365 121.300 -0.262 0.000 2.345 12 W HA 0.579 5.244 4.660 0.008 0.000 0.308 12 W C 0.854 177.192 176.519 -0.301 0.000 1.273 12 W CA -0.194 57.035 57.345 -0.193 0.000 1.243 12 W CB 1.081 30.450 29.460 -0.151 0.000 1.260 12 W HN 0.631 nan 8.180 nan 0.000 0.509 13 G N 1.265 109.902 108.800 -0.272 0.000 2.730 13 G HA2 0.733 4.699 3.960 0.010 0.000 0.289 13 G HA3 0.733 4.699 3.960 0.010 0.000 0.289 13 G C -1.215 173.748 174.900 0.105 0.000 1.341 13 G CA -0.964 43.890 45.100 -0.409 0.000 0.932 13 G HN 0.591 nan 8.290 nan 0.000 0.481 14 V N -2.922 117.180 119.914 0.313 0.000 2.960 14 V HA 0.973 5.100 4.120 0.010 0.000 0.315 14 V C -0.061 176.320 176.094 0.479 0.000 1.087 14 V CA -0.883 61.612 62.300 0.326 0.000 0.982 14 V CB 1.390 33.338 31.823 0.208 0.000 1.039 14 V HN 1.697 nan 8.190 nan 0.000 0.437 15 A N 2.113 125.095 122.820 0.269 0.000 2.414 15 A HA 0.999 5.326 4.320 0.010 0.000 0.306 15 A C -0.087 177.411 177.584 -0.144 0.000 1.054 15 A CA 0.026 52.173 52.037 0.183 0.000 0.724 15 A CB 1.827 21.003 19.000 0.294 0.000 1.267 15 A HN 1.815 nan 8.150 nan 0.000 0.418 16 T N -1.601 112.908 114.554 -0.075 0.000 2.716 16 T HA 0.920 5.276 4.350 0.010 0.000 0.286 16 T C -0.348 174.347 174.700 -0.008 0.000 1.052 16 T CA -0.227 61.720 62.100 -0.254 0.000 1.024 16 T CB 1.636 70.446 68.868 -0.096 0.000 1.349 16 T HN 2.187 nan 8.240 nan 0.000 0.525 17 A N 0.361 123.148 122.820 -0.055 0.000 2.515 17 A HA 0.705 5.031 4.320 0.010 0.000 0.298 17 A C 1.119 178.698 177.584 -0.008 0.000 1.059 17 A CA -0.129 51.801 52.037 -0.178 0.000 0.698 17 A CB 1.339 19.882 19.000 -0.761 0.000 1.289 17 A HN 1.417 nan 8.150 nan 0.000 0.404 18 S N 1.048 116.829 115.700 0.136 0.000 2.359 18 S HA -0.294 4.182 4.470 0.010 0.000 0.223 18 S C 1.679 176.399 174.600 0.200 0.000 1.039 18 S CA 2.210 60.579 58.200 0.282 0.000 1.042 18 S CB -0.860 62.591 63.200 0.419 0.000 0.915 18 S HN 1.027 nan 8.310 nan 0.000 0.439 19 Y N 2.431 122.782 120.300 0.085 0.000 2.373 19 Y HA 0.024 4.571 4.550 -0.004 0.000 0.293 19 Y C 2.613 178.394 175.900 -0.200 0.000 1.129 19 Y CA 1.425 59.525 58.100 -0.000 0.000 1.226 19 Y CB -0.385 38.143 38.460 0.114 0.000 1.000 19 Y HN 0.357 nan 8.280 nan 0.000 0.549 20 Q N -0.371 119.275 119.800 -0.256 0.000 2.230 20 Q HA -0.063 4.283 4.340 0.010 0.000 0.202 20 Q C 1.947 177.860 176.000 -0.145 0.000 0.963 20 Q CA 1.816 57.430 55.803 -0.316 0.000 0.866 20 Q CB 0.039 28.559 28.738 -0.364 0.000 0.931 20 Q HN 0.761 nan 8.270 nan 0.000 0.452 21 I N -4.173 116.343 120.570 -0.090 0.000 4.244 21 I HA 0.146 4.322 4.170 0.010 0.000 0.318 21 I C 1.545 177.716 176.117 0.091 0.000 1.282 21 I CA 0.089 61.385 61.300 -0.005 0.000 1.276 21 I CB 0.150 38.099 38.000 -0.086 0.000 1.183 21 I HN -0.117 nan 8.210 nan 0.000 0.431 22 E N 2.346 122.602 120.200 0.094 0.000 2.046 22 E HA 0.147 4.503 4.350 0.010 0.000 0.190 22 E C 1.443 178.093 176.600 0.083 0.000 0.982 22 E CA 0.976 57.496 56.400 0.200 0.000 0.800 22 E CB -0.263 29.567 29.700 0.217 0.000 0.756 22 E HN 0.642 nan 8.360 nan 0.000 0.449 23 G N 0.567 109.322 108.800 -0.076 0.000 2.692 23 G HA2 -0.349 3.618 3.960 0.010 0.000 0.248 23 G HA3 -0.349 3.618 3.960 0.010 0.000 0.248 23 G C 0.120 174.923 174.900 -0.162 0.000 1.340 23 G CA -0.102 44.930 45.100 -0.113 0.000 0.896 23 G HN 0.316 nan 8.290 nan 0.000 0.570 24 S N -0.209 115.389 115.700 -0.170 0.000 3.550 24 S HA -0.164 4.312 4.470 0.010 0.000 0.372 24 S C -0.445 173.928 174.600 -0.378 0.000 0.966 24 S CA 1.380 59.398 58.200 -0.303 0.000 1.229 24 S CB -0.730 62.178 63.200 -0.487 0.000 0.917 24 S HN 0.999 nan 8.310 nan 0.000 0.496 25 P HA 0.006 nan 4.420 nan 0.000 0.226 25 P C 0.784 177.961 177.300 -0.206 0.000 1.153 25 P CA 0.805 63.829 63.100 -0.127 0.000 0.777 25 P CB 0.069 31.811 31.700 0.071 0.000 0.794 26 L N -1.672 119.406 121.223 -0.241 0.000 2.808 26 L HA 0.361 4.707 4.340 0.010 0.000 0.246 26 L C 1.054 177.806 176.870 -0.195 0.000 1.153 26 L CA -0.560 54.145 54.840 -0.224 0.000 0.956 26 L CB 0.017 41.934 42.059 -0.237 0.000 1.270 26 L HN -0.171 nan 8.230 nan 0.000 0.528 27 A N -0.074 122.579 122.820 -0.278 0.000 2.407 27 A HA 0.194 4.521 4.320 0.010 0.000 0.248 27 A C 0.415 177.909 177.584 -0.150 0.000 1.082 27 A CA -0.077 51.815 52.037 -0.241 0.000 0.785 27 A CB 0.050 18.810 19.000 -0.399 0.000 1.020 27 A HN 0.501 nan 8.150 nan 0.000 0.489 28 D N 0.523 120.899 120.400 -0.040 0.000 2.689 28 D HA -0.191 4.455 4.640 0.010 0.000 0.237 28 D C 1.004 177.314 176.300 0.017 0.000 1.148 28 D CA 2.231 56.246 54.000 0.024 0.000 0.656 28 D CB -1.578 39.283 40.800 0.103 0.000 1.050 28 D HN 1.926 nan 8.370 nan 0.000 0.426 29 G N -1.189 107.605 108.800 -0.009 0.000 2.168 29 G HA2 -0.185 3.781 3.960 0.010 0.000 0.263 29 G HA3 -0.185 3.781 3.960 0.010 0.000 0.263 29 G C 0.605 175.503 174.900 -0.004 0.000 0.977 29 G CA 0.838 45.936 45.100 -0.003 0.000 0.659 29 G HN 1.347 nan 8.290 nan 0.000 0.533 30 A N 0.161 122.968 122.820 -0.023 0.000 2.561 30 A HA 0.570 4.896 4.320 0.010 0.000 0.234 30 A C 1.307 178.870 177.584 -0.036 0.000 1.055 30 A CA 1.099 53.129 52.037 -0.012 0.000 0.756 30 A CB 0.267 19.236 19.000 -0.051 0.000 0.986 30 A HN 1.829 nan 8.150 nan 0.000 0.505 31 G N 1.282 110.075 108.800 -0.012 0.000 2.539 31 G HA2 0.468 4.434 3.960 0.010 0.000 0.258 31 G HA3 0.468 4.434 3.960 0.010 0.000 0.258 31 G C 0.292 175.160 174.900 -0.052 0.000 1.202 31 G CA -0.835 44.245 45.100 -0.034 0.000 0.851 31 G HN 0.774 nan 8.290 nan 0.000 0.556 32 M N 0.986 120.540 119.600 -0.076 0.000 2.252 32 M HA 0.156 4.642 4.480 0.010 0.000 0.333 32 M C 0.971 177.308 176.300 0.061 0.000 1.111 32 M CA 0.220 55.465 55.300 -0.092 0.000 1.140 32 M CB 0.716 33.229 32.600 -0.144 0.000 1.538 32 M HN 0.634 nan 8.290 nan 0.000 0.448 33 S N 2.179 117.951 115.700 0.120 0.000 2.718 33 S HA 0.477 4.954 4.470 0.010 0.000 0.300 33 S C 0.872 175.602 174.600 0.216 0.000 1.117 33 S CA -1.030 57.277 58.200 0.179 0.000 1.002 33 S CB 0.926 64.251 63.200 0.209 0.000 1.092 33 S HN 0.799 nan 8.310 nan 0.000 0.542 34 I N -2.669 118.032 120.570 0.218 0.000 2.567 34 I HA 0.039 4.216 4.170 0.010 0.000 0.257 34 I C 1.526 177.637 176.117 -0.010 0.000 1.184 34 I CA 0.919 62.316 61.300 0.161 0.000 1.451 34 I CB -0.356 37.685 38.000 0.067 0.000 1.089 34 I HN 0.644 nan 8.210 nan 0.000 0.441 35 W N 0.825 122.105 121.300 -0.034 0.000 2.518 35 W HA -0.032 4.610 4.660 -0.031 0.000 0.273 35 W C 2.623 179.048 176.519 -0.157 0.000 1.247 35 W CA 1.334 58.565 57.345 -0.189 0.000 1.288 35 W CB -0.336 28.750 29.460 -0.625 0.000 1.107 35 W HN 0.278 nan 8.180 nan 0.000 0.586 36 H N 0.006 119.099 119.070 0.039 0.000 2.293 36 H HA -0.189 4.376 4.556 0.015 0.000 0.300 36 H C 2.418 177.841 175.328 0.159 0.000 1.082 36 H CA 3.088 59.255 56.048 0.198 0.000 1.308 36 H CB -0.378 29.440 29.762 0.094 0.000 1.375 36 H HN -0.003 nan 8.280 nan 0.000 0.495 37 T N -2.284 112.277 114.554 0.012 0.000 2.857 37 T HA -0.162 4.195 4.350 0.010 0.000 0.266 37 T C 2.013 176.716 174.700 0.004 0.000 1.048 37 T CA 1.097 63.123 62.100 -0.123 0.000 1.139 37 T CB -0.782 67.876 68.868 -0.349 0.000 0.874 37 T HN 0.292 nan 8.240 nan 0.000 0.455 38 F N 3.167 123.040 119.950 -0.128 0.000 2.113 38 F HA -0.030 4.496 4.527 -0.002 0.000 0.297 38 F C 2.740 178.505 175.800 -0.058 0.000 1.103 38 F CA 1.585 59.478 58.000 -0.179 0.000 1.248 38 F CB -0.444 38.263 39.000 -0.488 0.000 0.999 38 F HN 0.322 nan 8.300 nan 0.000 0.475 39 S N -1.460 114.337 115.700 0.162 0.000 2.428 39 S HA -0.186 4.290 4.470 0.010 0.000 0.230 39 S C 1.779 176.317 174.600 -0.104 0.000 1.014 39 S CA 1.109 59.398 58.200 0.148 0.000 0.957 39 S CB -0.999 62.452 63.200 0.419 0.000 0.784 39 S HN 0.547 nan 8.310 nan 0.000 0.499 40 H N 1.143 120.137 119.070 -0.126 0.000 2.547 40 H HA 0.195 4.765 4.556 0.024 0.000 0.266 40 H C -0.161 175.079 175.328 -0.146 0.000 0.988 40 H CA 0.629 56.577 56.048 -0.166 0.000 1.147 40 H CB 0.042 29.631 29.762 -0.288 0.000 1.365 40 H HN 0.382 nan 8.280 nan 0.000 0.589 41 T N 3.668 118.158 114.554 -0.107 0.000 2.733 41 T HA 0.207 4.564 4.350 0.010 0.000 0.294 41 T C -2.340 172.260 174.700 -0.167 0.000 0.956 41 T CA -1.449 60.569 62.100 -0.137 0.000 0.987 41 T CB 1.734 70.490 68.868 -0.187 0.000 0.920 41 T HN 0.068 nan 8.240 nan 0.000 0.470 42 P HA 0.248 nan 4.420 nan 0.000 0.265 42 P C 1.089 178.324 177.300 -0.108 0.000 1.193 42 P CA 0.759 63.804 63.100 -0.091 0.000 0.765 42 P CB 0.378 32.045 31.700 -0.055 0.000 0.823 43 G N 2.718 111.462 108.800 -0.093 0.000 2.195 43 G HA2 -0.262 3.704 3.960 0.010 0.000 0.246 43 G HA3 -0.262 3.704 3.960 0.010 0.000 0.246 43 G C 1.152 175.984 174.900 -0.113 0.000 0.984 43 G CA 0.032 45.084 45.100 -0.080 0.000 0.633 43 G HN 0.478 nan 8.290 nan 0.000 0.525 44 N N -0.320 118.246 118.700 -0.223 0.000 2.368 44 N HA 0.223 4.970 4.740 0.010 0.000 0.176 44 N C 0.587 176.039 175.510 -0.097 0.000 1.021 44 N CA 1.359 54.184 53.050 -0.375 0.000 0.888 44 N CB 0.443 38.235 38.487 -1.158 0.000 0.995 44 N HN 0.429 nan 8.380 nan 0.000 0.437 45 V N 1.020 120.925 119.914 -0.015 0.000 2.656 45 V HA 0.221 4.347 4.120 0.010 0.000 0.307 45 V C 0.193 176.327 176.094 0.066 0.000 1.051 45 V CA -1.314 61.059 62.300 0.122 0.000 0.893 45 V CB 2.544 34.520 31.823 0.254 0.000 0.999 45 V HN -0.051 nan 8.190 nan 0.000 0.426 46 K N 3.753 124.188 120.400 0.058 0.000 2.530 46 K HA -0.048 4.278 4.320 0.010 0.000 0.280 46 K C 0.803 177.423 176.600 0.033 0.000 1.004 46 K CA 0.774 57.081 56.287 0.032 0.000 1.071 46 K CB -0.055 32.455 32.500 0.016 0.000 0.876 46 K HN 0.801 nan 8.250 nan 0.000 0.487 47 N N 2.338 121.055 118.700 0.029 0.000 2.753 47 N HA -0.200 4.547 4.740 0.010 0.000 0.251 47 N C 0.453 175.983 175.510 0.033 0.000 1.097 47 N CA 1.247 54.317 53.050 0.033 0.000 0.786 47 N CB -1.527 36.987 38.487 0.045 0.000 1.137 47 N HN 1.003 nan 8.380 nan 0.000 0.566 48 G N -0.250 108.565 108.800 0.024 0.000 2.203 48 G HA2 -0.319 3.647 3.960 0.010 0.000 0.263 48 G HA3 -0.319 3.647 3.960 0.010 0.000 0.263 48 G C -0.231 174.690 174.900 0.035 0.000 1.012 48 G CA 0.614 45.718 45.100 0.007 0.000 0.749 48 G HN 0.520 nan 8.290 nan 0.000 0.512 49 D N 0.639 121.104 120.400 0.108 0.000 2.399 49 D HA 0.513 5.159 4.640 0.010 0.000 0.241 49 D C 1.149 177.618 176.300 0.282 0.000 1.133 49 D CA 1.304 55.434 54.000 0.217 0.000 0.890 49 D CB 1.198 42.130 40.800 0.220 0.000 1.201 49 D HN 0.568 nan 8.370 nan 0.000 0.432 50 T N -2.520 112.151 114.554 0.195 0.000 2.864 50 T HA 0.585 4.941 4.350 0.010 0.000 0.289 50 T C 0.952 175.451 174.700 -0.336 0.000 1.082 50 T CA -0.827 61.256 62.100 -0.028 0.000 1.009 50 T CB 1.526 70.271 68.868 -0.205 0.000 1.234 50 T HN 0.166 nan 8.240 nan 0.000 0.526 51 G N -0.128 108.271 108.800 -0.669 0.000 3.210 51 G HA2 0.138 4.104 3.960 0.010 0.000 0.220 51 G HA3 0.138 4.104 3.960 0.010 0.000 0.220 51 G C 0.533 175.198 174.900 -0.392 0.000 1.200 51 G CA -0.102 44.418 45.100 -0.968 0.000 0.834 51 G HN 0.747 nan 8.290 nan 0.000 0.524 52 D N 0.249 120.598 120.400 -0.084 0.000 2.123 52 D HA -0.112 4.534 4.640 0.010 0.000 0.196 52 D C 2.434 178.706 176.300 -0.047 0.000 0.992 52 D CA 1.052 55.065 54.000 0.022 0.000 0.833 52 D CB 0.228 41.096 40.800 0.114 0.000 0.954 52 D HN 0.295 nan 8.370 nan 0.000 0.455 53 V N -0.601 119.274 119.914 -0.066 0.000 2.911 53 V HA 0.355 4.481 4.120 0.010 0.000 0.237 53 V C 1.387 177.443 176.094 -0.063 0.000 1.156 53 V CA 0.581 62.842 62.300 -0.064 0.000 1.180 53 V CB -0.305 31.474 31.823 -0.074 0.000 0.932 53 V HN 0.317 nan 8.190 nan 0.000 0.483 54 A N 0.275 123.051 122.820 -0.075 0.000 5.395 54 A HA -0.389 3.937 4.320 0.010 0.000 0.324 54 A C 1.437 179.053 177.584 0.054 0.000 1.813 54 A CA 1.957 54.012 52.037 0.030 0.000 0.714 54 A CB -2.023 16.985 19.000 0.015 0.000 1.374 54 A HN 0.677 nan 8.150 nan 0.000 0.390 55 C N 0.163 119.552 119.300 0.149 0.000 2.613 55 C HA 0.420 4.886 4.460 0.010 0.000 0.273 55 C C 1.054 176.126 174.990 0.136 0.000 1.304 55 C CA 0.933 60.051 59.018 0.168 0.000 1.702 55 C CB -1.607 26.223 27.740 0.151 0.000 1.792 55 C HN 1.038 nan 8.230 nan 0.000 0.588 56 D N 0.442 120.910 120.400 0.112 0.000 2.733 56 D HA -0.284 4.363 4.640 0.010 0.000 0.232 56 D C 0.738 177.152 176.300 0.189 0.000 1.161 56 D CA 0.959 55.032 54.000 0.121 0.000 0.653 56 D CB -1.287 39.556 40.800 0.073 0.000 1.052 56 D HN 0.756 nan 8.370 nan 0.000 0.424 57 H N -1.399 117.762 119.070 0.151 0.000 2.491 57 H HA -0.107 4.456 4.556 0.011 0.000 0.290 57 H C 1.611 177.160 175.328 0.369 0.000 1.050 57 H CA 1.800 57.981 56.048 0.223 0.000 1.309 57 H CB -0.168 29.727 29.762 0.221 0.000 1.392 57 H HN 0.495 nan 8.280 nan 0.000 0.554 58 Y N 0.457 120.862 120.300 0.174 0.000 2.274 58 Y HA -0.187 4.369 4.550 0.010 0.000 0.290 58 Y C 1.597 177.616 175.900 0.199 0.000 1.145 58 Y CA 1.802 59.903 58.100 0.002 0.000 1.203 58 Y CB 0.014 38.333 38.460 -0.235 0.000 0.984 58 Y HN 0.350 nan 8.280 nan 0.000 0.533 59 N N -0.660 118.153 118.700 0.190 0.000 2.414 59 N HA 0.056 4.802 4.740 0.010 0.000 0.177 59 N C 0.973 176.468 175.510 -0.025 0.000 1.062 59 N CA 0.481 53.600 53.050 0.114 0.000 0.890 59 N CB 0.093 38.628 38.487 0.081 0.000 1.070 59 N HN 0.367 nan 8.380 nan 0.000 0.454 60 R N 0.871 121.340 120.500 -0.053 0.000 2.468 60 R HA 0.127 4.473 4.340 0.010 0.000 0.280 60 R C 1.638 177.737 176.300 -0.334 0.000 0.963 60 R CA -0.286 55.697 56.100 -0.195 0.000 1.083 60 R CB -0.064 30.195 30.300 -0.069 0.000 1.200 60 R HN 0.349 nan 8.270 nan 0.000 0.541 61 W N 1.642 122.684 121.300 -0.431 0.000 2.321 61 W HA -0.219 4.445 4.660 0.008 0.000 0.306 61 W C 1.161 177.488 176.519 -0.320 0.000 1.217 61 W CA 0.912 57.846 57.345 -0.685 0.000 1.257 61 W CB -0.682 28.355 29.460 -0.706 0.000 1.145 61 W HN 0.018 nan 8.180 nan 0.000 0.509 62 K N 1.251 120.970 120.400 -1.134 0.000 2.025 62 K HA -0.249 4.077 4.320 0.010 0.000 0.207 62 K C 2.300 178.640 176.600 -0.434 0.000 1.049 62 K CA 1.947 57.690 56.287 -0.908 0.000 0.933 62 K CB -0.505 31.220 32.500 -1.293 0.000 0.714 62 K HN 0.174 nan 8.250 nan 0.000 0.438 63 E N 0.648 120.608 120.200 -0.400 0.000 2.065 63 E HA -0.261 4.095 4.350 0.010 0.000 0.201 63 E C 1.363 177.870 176.600 -0.154 0.000 1.016 63 E CA 2.052 58.314 56.400 -0.231 0.000 0.818 63 E CB -0.049 29.535 29.700 -0.195 0.000 0.749 63 E HN 0.301 nan 8.360 nan 0.000 0.453 64 D N 0.392 120.721 120.400 -0.118 0.000 2.117 64 D HA -0.149 4.497 4.640 0.010 0.000 0.197 64 D C 2.128 178.358 176.300 -0.116 0.000 0.987 64 D CA 1.104 55.072 54.000 -0.054 0.000 0.829 64 D CB -0.261 40.606 40.800 0.112 0.000 0.961 64 D HN 0.357 nan 8.370 nan 0.000 0.460 65 I N 1.043 121.541 120.570 -0.119 0.000 2.179 65 I HA -0.234 3.942 4.170 0.010 0.000 0.242 65 I C 2.230 178.281 176.117 -0.110 0.000 1.088 65 I CA 1.080 62.295 61.300 -0.141 0.000 1.357 65 I CB -0.290 37.672 38.000 -0.062 0.000 1.051 65 I HN -0.043 nan 8.210 nan 0.000 0.409 66 E N 0.951 121.085 120.200 -0.110 0.000 2.130 66 E HA -0.248 4.108 4.350 0.010 0.000 0.196 66 E C 2.207 178.763 176.600 -0.073 0.000 0.998 66 E CA 1.422 57.768 56.400 -0.089 0.000 0.806 66 E CB -0.178 29.459 29.700 -0.106 0.000 0.738 66 E HN 0.520 nan 8.360 nan 0.000 0.459 67 I N 0.586 121.107 120.570 -0.083 0.000 2.252 67 I HA -0.267 3.909 4.170 0.010 0.000 0.245 67 I C 2.245 178.325 176.117 -0.061 0.000 1.102 67 I CA 0.957 62.216 61.300 -0.068 0.000 1.385 67 I CB -0.209 37.745 38.000 -0.076 0.000 1.064 67 I HN 0.106 nan 8.210 nan 0.000 0.414 68 I N 0.547 121.065 120.570 -0.087 0.000 2.142 68 I HA -0.317 3.859 4.170 0.010 0.000 0.240 68 I C 2.641 178.741 176.117 -0.028 0.000 1.078 68 I CA 1.570 62.830 61.300 -0.067 0.000 1.343 68 I CB -0.498 37.423 38.000 -0.132 0.000 1.046 68 I HN 0.279 nan 8.210 nan 0.000 0.405 69 E N 1.605 121.785 120.200 -0.034 0.000 2.048 69 E HA -0.339 4.017 4.350 0.010 0.000 0.202 69 E C 2.268 178.860 176.600 -0.014 0.000 1.021 69 E CA 1.873 58.263 56.400 -0.017 0.000 0.825 69 E CB -0.103 29.584 29.700 -0.022 0.000 0.756 69 E HN 0.273 nan 8.360 nan 0.000 0.454 70 K N 0.138 120.527 120.400 -0.017 0.000 2.160 70 K HA -0.152 4.174 4.320 0.010 0.000 0.206 70 K C 2.157 178.761 176.600 0.007 0.000 1.047 70 K CA 1.203 57.488 56.287 -0.004 0.000 0.930 70 K CB -0.107 32.393 32.500 -0.000 0.000 0.720 70 K HN 0.253 nan 8.250 nan 0.000 0.450 71 L N -0.529 120.695 121.223 0.001 0.000 2.478 71 L HA 0.028 4.374 4.340 0.010 0.000 0.223 71 L C 1.221 178.073 176.870 -0.030 0.000 1.140 71 L CA 0.613 55.455 54.840 0.004 0.000 0.842 71 L CB -0.091 41.977 42.059 0.016 0.000 0.953 71 L HN 0.517 nan 8.230 nan 0.000 0.452 72 G N 0.209 108.994 108.800 -0.025 0.000 2.153 72 G HA2 -0.264 3.702 3.960 0.010 0.000 0.252 72 G HA3 -0.264 3.702 3.960 0.010 0.000 0.252 72 G C 0.310 175.188 174.900 -0.037 0.000 0.994 72 G CA 0.188 45.267 45.100 -0.036 0.000 0.698 72 G HN 0.131 nan 8.290 nan 0.000 0.521 73 V N 0.443 120.350 119.914 -0.012 0.000 2.585 73 V HA 0.178 4.304 4.120 0.010 0.000 0.296 73 V C 1.576 177.709 176.094 0.066 0.000 1.035 73 V CA 1.074 63.393 62.300 0.031 0.000 1.084 73 V CB 1.380 33.270 31.823 0.111 0.000 0.953 73 V HN 0.444 nan 8.190 nan 0.000 0.483 74 K N 3.212 123.661 120.400 0.082 0.000 2.323 74 K HA 0.412 4.738 4.320 0.010 0.000 0.197 74 K C 0.442 177.106 176.600 0.107 0.000 1.043 74 K CA 0.656 56.995 56.287 0.087 0.000 0.997 74 K CB 0.631 33.189 32.500 0.096 0.000 0.807 74 K HN 0.716 nan 8.250 nan 0.000 0.497 75 A N 0.931 123.807 122.820 0.094 0.000 2.449 75 A HA 0.487 4.813 4.320 0.010 0.000 0.302 75 A C -2.024 175.784 177.584 0.373 0.000 1.048 75 A CA -0.586 51.570 52.037 0.200 0.000 0.708 75 A CB 1.080 20.098 19.000 0.030 0.000 1.274 75 A HN 0.166 nan 8.150 nan 0.000 0.410 76 Y N 1.878 122.388 120.300 0.350 0.000 2.326 76 Y HA 0.593 5.148 4.550 0.008 0.000 0.331 76 Y C 0.007 176.184 175.900 0.460 0.000 0.962 76 Y CA -1.054 57.270 58.100 0.373 0.000 1.167 76 Y CB 1.218 39.839 38.460 0.269 0.000 1.148 76 Y HN 0.759 nan 8.280 nan 0.000 0.463 77 R N 7.462 128.066 120.500 0.173 0.000 2.229 77 R HA 0.544 4.890 4.340 0.010 0.000 0.328 77 R C -1.714 174.341 176.300 -0.407 0.000 1.009 77 R CA -0.307 55.657 56.100 -0.226 0.000 0.864 77 R CB 0.273 30.253 30.300 -0.533 0.000 1.085 77 R HN 0.597 nan 8.270 nan 0.000 0.453 78 F N 0.877 120.471 119.950 -0.593 0.000 2.643 78 F HA 0.614 5.146 4.527 0.008 0.000 0.314 78 F C -1.052 174.619 175.800 -0.216 0.000 1.096 78 F CA -1.103 56.601 58.000 -0.494 0.000 0.953 78 F CB 1.399 39.960 39.000 -0.732 0.000 1.345 78 F HN 0.415 nan 8.300 nan 0.000 0.468 79 S N 1.610 117.328 115.700 0.030 0.000 2.621 79 S HA 0.793 5.269 4.470 0.010 0.000 0.302 79 S C -0.940 173.721 174.600 0.102 0.000 1.093 79 S CA -0.750 57.449 58.200 -0.002 0.000 1.017 79 S CB 1.482 64.747 63.200 0.108 0.000 1.077 79 S HN 0.738 nan 8.310 nan 0.000 0.517 80 I N 2.117 122.683 120.570 -0.007 0.000 2.359 80 I HA 0.282 4.459 4.170 0.010 0.000 0.294 80 I C 0.390 176.669 176.117 0.270 0.000 0.987 80 I CA -0.549 60.660 61.300 -0.152 0.000 1.225 80 I CB 1.943 39.781 38.000 -0.271 0.000 1.366 80 I HN 0.766 nan 8.210 nan 0.000 0.466 81 S N 6.580 122.530 115.700 0.416 0.000 2.423 81 S HA -0.023 4.453 4.470 0.010 0.000 0.302 81 S C 0.922 175.810 174.600 0.480 0.000 1.143 81 S CA -0.343 58.149 58.200 0.488 0.000 1.080 81 S CB 0.034 63.538 63.200 0.507 0.000 1.081 81 S HN 0.687 nan 8.310 nan 0.000 0.522 82 W N 7.522 128.925 121.300 0.171 0.000 2.302 82 W HA -0.092 4.573 4.660 0.009 0.000 0.320 82 W C -1.343 175.111 176.519 -0.109 0.000 1.241 82 W CA 1.587 58.763 57.345 -0.282 0.000 1.264 82 W CB -1.763 27.428 29.460 -0.448 0.000 1.154 82 W HN 0.619 nan 8.180 nan 0.000 0.483 83 P HA -0.115 nan 4.420 nan 0.000 0.230 83 P C 1.410 178.809 177.300 0.166 0.000 1.158 83 P CA 1.494 64.662 63.100 0.114 0.000 0.769 83 P CB -0.304 31.430 31.700 0.056 0.000 0.807 84 R N -0.673 119.984 120.500 0.261 0.000 2.115 84 R HA 0.000 4.346 4.340 0.010 0.000 0.226 84 R C 2.031 178.512 176.300 0.303 0.000 1.100 84 R CA 0.909 57.175 56.100 0.276 0.000 0.980 84 R CB -0.351 30.193 30.300 0.406 0.000 0.875 84 R HN 0.215 nan 8.270 nan 0.000 0.445 85 I N 0.233 121.015 120.570 0.354 0.000 2.429 85 I HA -0.018 4.158 4.170 0.010 0.000 0.247 85 I C 0.722 176.989 176.117 0.250 0.000 1.099 85 I CA 0.919 62.425 61.300 0.342 0.000 1.422 85 I CB -0.391 37.873 38.000 0.440 0.000 1.112 85 I HN -0.003 nan 8.210 nan 0.000 0.430 86 L N 1.433 122.808 121.223 0.252 0.000 2.417 86 L HA 0.318 4.665 4.340 0.010 0.000 0.259 86 L C -1.755 175.168 176.870 0.088 0.000 1.023 86 L CA -1.082 53.867 54.840 0.180 0.000 0.901 86 L CB 1.484 43.693 42.059 0.250 0.000 1.227 86 L HN -0.139 nan 8.230 nan 0.000 0.454 87 P HA -0.183 nan 4.420 nan 0.000 0.216 87 P C 0.614 177.881 177.300 -0.056 0.000 1.150 87 P CA 1.297 64.401 63.100 0.007 0.000 0.843 87 P CB 0.289 31.996 31.700 0.012 0.000 0.787 88 E N -1.756 118.399 120.200 -0.075 0.000 2.444 88 E HA 0.193 4.549 4.350 0.010 0.000 0.191 88 E C 1.598 178.049 176.600 -0.249 0.000 1.041 88 E CA 0.647 56.958 56.400 -0.148 0.000 0.883 88 E CB -0.392 29.231 29.700 -0.128 0.000 1.024 88 E HN 0.237 nan 8.360 nan 0.000 0.470 89 G N 1.772 110.430 108.800 -0.237 0.000 2.498 89 G HA2 -0.333 3.634 3.960 0.010 0.000 0.229 89 G HA3 -0.333 3.634 3.960 0.010 0.000 0.229 89 G C 0.748 175.665 174.900 0.028 0.000 1.156 89 G CA 0.809 45.701 45.100 -0.346 0.000 0.680 89 G HN 0.529 nan 8.290 nan 0.000 0.512 90 T N -2.830 111.675 114.554 -0.082 0.000 2.887 90 T HA 0.823 5.179 4.350 0.010 0.000 0.292 90 T C 1.371 176.071 174.700 -0.000 0.000 1.087 90 T CA 0.874 62.984 62.100 0.017 0.000 1.009 90 T CB 1.876 70.723 68.868 -0.036 0.000 1.203 90 T HN 2.328 nan 8.240 nan 0.000 0.518 91 G N 1.667 110.486 108.800 0.031 0.000 2.652 91 G HA2 -0.274 3.692 3.960 0.010 0.000 0.278 91 G HA3 -0.274 3.692 3.960 0.010 0.000 0.278 91 G C 0.075 174.993 174.900 0.030 0.000 1.263 91 G CA 0.150 45.261 45.100 0.019 0.000 0.966 91 G HN 1.038 nan 8.290 nan 0.000 0.544 92 R N 0.381 120.893 120.500 0.020 0.000 2.585 92 R HA 0.377 4.723 4.340 0.010 0.000 0.275 92 R C -0.143 176.188 176.300 0.052 0.000 1.018 92 R CA 0.199 56.317 56.100 0.029 0.000 1.072 92 R CB 0.195 30.507 30.300 0.019 0.000 0.953 92 R HN 0.452 nan 8.270 nan 0.000 0.419 93 V N 4.838 124.785 119.914 0.055 0.000 2.394 93 V HA 0.114 4.240 4.120 0.010 0.000 0.282 93 V C -0.103 176.038 176.094 0.078 0.000 1.031 93 V CA -0.780 61.565 62.300 0.075 0.000 0.881 93 V CB 1.433 33.290 31.823 0.057 0.000 0.982 93 V HN 0.751 nan 8.190 nan 0.000 0.451 94 N N 3.428 122.192 118.700 0.107 0.000 2.437 94 N HA 0.140 4.886 4.740 0.010 0.000 0.243 94 N C 0.791 176.379 175.510 0.131 0.000 1.041 94 N CA -0.180 52.936 53.050 0.110 0.000 0.940 94 N CB 1.471 40.030 38.487 0.120 0.000 1.133 94 N HN 0.639 nan 8.380 nan 0.000 0.506 95 Q N 3.529 123.391 119.800 0.104 0.000 2.170 95 Q HA -0.057 4.289 4.340 0.010 0.000 0.203 95 Q C 0.940 177.022 176.000 0.136 0.000 0.976 95 Q CA 1.754 57.623 55.803 0.110 0.000 0.858 95 Q CB 0.149 28.934 28.738 0.079 0.000 0.907 95 Q HN 0.595 nan 8.270 nan 0.000 0.433 96 K N -1.209 119.269 120.400 0.130 0.000 2.148 96 K HA -0.039 4.287 4.320 0.010 0.000 0.204 96 K C 1.911 178.632 176.600 0.202 0.000 1.050 96 K CA 0.949 57.321 56.287 0.141 0.000 0.942 96 K CB -0.296 32.275 32.500 0.119 0.000 0.724 96 K HN 0.378 nan 8.250 nan 0.000 0.446 97 G N 1.602 110.547 108.800 0.241 0.000 2.414 97 G HA2 -0.221 3.745 3.960 0.010 0.000 0.215 97 G HA3 -0.221 3.745 3.960 0.010 0.000 0.215 97 G C 1.490 176.675 174.900 0.475 0.000 1.188 97 G CA 0.472 45.785 45.100 0.354 0.000 0.783 97 G HN 0.080 nan 8.290 nan 0.000 0.537 98 L N 0.499 121.975 121.223 0.423 0.000 2.042 98 L HA -0.120 4.226 4.340 0.010 0.000 0.210 98 L C 2.624 179.746 176.870 0.420 0.000 1.076 98 L CA 1.381 56.529 54.840 0.514 0.000 0.749 98 L CB -0.484 41.748 42.059 0.288 0.000 0.893 98 L HN 0.114 nan 8.230 nan 0.000 0.432 99 D N -0.180 120.363 120.400 0.238 0.000 2.092 99 D HA -0.246 4.400 4.640 0.010 0.000 0.193 99 D C 1.874 178.159 176.300 -0.025 0.000 0.994 99 D CA 1.278 55.345 54.000 0.111 0.000 0.828 99 D CB -0.386 40.462 40.800 0.080 0.000 0.963 99 D HN 0.184 nan 8.370 nan 0.000 0.450 100 F N 0.780 120.610 119.950 -0.201 0.000 2.063 100 F HA -0.332 4.201 4.527 0.010 0.000 0.298 100 F C 2.080 177.498 175.800 -0.638 0.000 1.109 100 F CA 1.607 59.290 58.000 -0.529 0.000 1.212 100 F CB -0.691 37.975 39.000 -0.556 0.000 0.973 100 F HN 0.008 nan 8.300 nan 0.000 0.480 101 Y N -0.027 120.072 120.300 -0.336 0.000 2.337 101 Y HA -0.093 4.462 4.550 0.008 0.000 0.293 101 Y C 2.460 178.038 175.900 -0.536 0.000 1.123 101 Y CA 1.115 58.909 58.100 -0.510 0.000 1.201 101 Y CB -1.177 37.118 38.460 -0.276 0.000 1.011 101 Y HN 0.076 nan 8.280 nan 0.000 0.545 102 N N 0.538 119.150 118.700 -0.148 0.000 2.061 102 N HA -0.181 4.565 4.740 0.010 0.000 0.193 102 N C 1.866 177.253 175.510 -0.205 0.000 1.030 102 N CA 1.408 54.417 53.050 -0.069 0.000 0.856 102 N CB -0.301 38.266 38.487 0.135 0.000 1.023 102 N HN 0.364 nan 8.380 nan 0.000 0.424 103 R N 0.345 120.622 120.500 -0.373 0.000 2.081 103 R HA -0.006 4.340 4.340 0.010 0.000 0.235 103 R C 2.352 178.311 176.300 -0.569 0.000 1.131 103 R CA 0.886 56.687 56.100 -0.499 0.000 0.960 103 R CB -0.351 29.465 30.300 -0.807 0.000 0.856 103 R HN 0.262 nan 8.270 nan 0.000 0.436 104 I N 0.578 120.678 120.570 -0.782 0.000 2.179 104 I HA -0.293 3.883 4.170 0.010 0.000 0.242 104 I C 2.252 178.209 176.117 -0.267 0.000 1.088 104 I CA 1.377 62.353 61.300 -0.540 0.000 1.357 104 I CB -0.179 37.372 38.000 -0.748 0.000 1.051 104 I HN 0.110 nan 8.210 nan 0.000 0.409 105 I N 0.530 120.954 120.570 -0.243 0.000 2.179 105 I HA -0.328 3.848 4.170 0.010 0.000 0.242 105 I C 2.069 178.169 176.117 -0.029 0.000 1.088 105 I CA 1.486 62.732 61.300 -0.089 0.000 1.357 105 I CB -0.466 37.468 38.000 -0.109 0.000 1.051 105 I HN 0.228 nan 8.210 nan 0.000 0.409 106 D N 0.225 120.601 120.400 -0.039 0.000 2.144 106 D HA -0.142 4.504 4.640 0.010 0.000 0.199 106 D C 2.241 178.558 176.300 0.028 0.000 0.984 106 D CA 1.557 55.562 54.000 0.008 0.000 0.834 106 D CB -0.368 40.438 40.800 0.009 0.000 0.955 106 D HN 0.294 nan 8.370 nan 0.000 0.465 107 T N 1.086 115.661 114.554 0.034 0.000 2.737 107 T HA -0.058 4.298 4.350 0.010 0.000 0.265 107 T C 2.270 177.005 174.700 0.059 0.000 1.038 107 T CA 0.511 62.657 62.100 0.077 0.000 1.144 107 T CB -0.291 68.684 68.868 0.179 0.000 0.866 107 T HN 0.100 nan 8.240 nan 0.000 0.434 108 L N 0.362 121.618 121.223 0.055 0.000 1.989 108 L HA -0.124 4.222 4.340 0.010 0.000 0.211 108 L C 2.457 179.370 176.870 0.072 0.000 1.071 108 L CA 0.897 55.783 54.840 0.076 0.000 0.749 108 L CB -0.643 41.490 42.059 0.123 0.000 0.890 108 L HN 0.200 nan 8.230 nan 0.000 0.431 109 L N -0.124 121.137 121.223 0.063 0.000 1.989 109 L HA -0.231 4.115 4.340 0.010 0.000 0.211 109 L C 2.541 179.441 176.870 0.050 0.000 1.071 109 L CA 1.717 56.592 54.840 0.058 0.000 0.749 109 L CB -1.080 41.011 42.059 0.053 0.000 0.890 109 L HN 0.274 nan 8.230 nan 0.000 0.431 110 E N -0.477 119.750 120.200 0.044 0.000 2.147 110 E HA -0.256 4.100 4.350 0.010 0.000 0.199 110 E C 1.676 178.297 176.600 0.034 0.000 1.005 110 E CA 1.450 57.873 56.400 0.037 0.000 0.810 110 E CB -0.096 29.625 29.700 0.036 0.000 0.736 110 E HN 0.441 nan 8.360 nan 0.000 0.460 111 K N -0.734 119.687 120.400 0.036 0.000 2.417 111 K HA 0.112 4.438 4.320 0.010 0.000 0.196 111 K C 0.752 177.375 176.600 0.038 0.000 1.023 111 K CA 0.416 56.721 56.287 0.030 0.000 1.122 111 K CB 0.807 33.320 32.500 0.023 0.000 0.850 111 K HN 0.231 nan 8.250 nan 0.000 0.521 112 G N 2.063 110.892 108.800 0.048 0.000 2.160 112 G HA2 -0.271 3.695 3.960 0.010 0.000 0.251 112 G HA3 -0.271 3.695 3.960 0.010 0.000 0.251 112 G C 0.022 174.965 174.900 0.072 0.000 1.008 112 G CA -0.003 45.130 45.100 0.055 0.000 0.724 112 G HN 0.273 nan 8.290 nan 0.000 0.514 113 I N 1.163 121.785 120.570 0.087 0.000 2.353 113 I HA 0.328 4.505 4.170 0.010 0.000 0.293 113 I C 0.638 176.849 176.117 0.156 0.000 0.992 113 I CA -0.519 60.855 61.300 0.124 0.000 1.268 113 I CB 1.647 39.725 38.000 0.130 0.000 1.387 113 I HN -0.020 nan 8.210 nan 0.000 0.478 114 T N 7.894 122.562 114.554 0.190 0.000 2.729 114 T HA 0.247 4.604 4.350 0.010 0.000 0.296 114 T C -2.403 172.472 174.700 0.291 0.000 0.928 114 T CA -1.100 61.124 62.100 0.207 0.000 1.045 114 T CB 0.417 69.424 68.868 0.231 0.000 0.902 114 T HN 0.298 nan 8.240 nan 0.000 0.500 115 P HA 0.332 nan 4.420 nan 0.000 0.282 115 P C -0.922 176.357 177.300 -0.034 0.000 1.262 115 P CA -0.461 62.749 63.100 0.183 0.000 0.773 115 P CB 0.246 32.019 31.700 0.121 0.000 0.879 116 F N 2.551 122.361 119.950 -0.233 0.000 2.347 116 F HA 0.241 4.774 4.527 0.010 0.000 0.366 116 F C 0.076 175.450 175.800 -0.710 0.000 1.107 116 F CA -0.708 57.028 58.000 -0.440 0.000 1.058 116 F CB 1.318 40.056 39.000 -0.436 0.000 1.236 116 F HN -0.013 nan 8.300 nan 0.000 0.456 117 V N 3.457 122.919 119.914 -0.753 0.000 2.383 117 V HA 0.269 4.395 4.120 0.010 0.000 0.275 117 V C 0.150 175.989 176.094 -0.425 0.000 1.036 117 V CA -0.512 61.239 62.300 -0.914 0.000 0.889 117 V CB 1.284 32.427 31.823 -1.133 0.000 0.985 117 V HN 0.674 nan 8.190 nan 0.000 0.459 118 T N 6.799 121.153 114.554 -0.334 0.000 2.749 118 T HA 0.395 4.751 4.350 0.010 0.000 0.295 118 T C 1.389 176.111 174.700 0.037 0.000 0.936 118 T CA -0.152 61.908 62.100 -0.067 0.000 1.060 118 T CB 0.947 69.823 68.868 0.013 0.000 0.904 118 T HN 0.422 nan 8.240 nan 0.000 0.500 119 I N 1.627 122.295 120.570 0.163 0.000 2.286 119 I HA -0.027 4.149 4.170 0.010 0.000 0.245 119 I C 0.364 176.795 176.117 0.523 0.000 1.104 119 I CA 1.105 62.529 61.300 0.207 0.000 1.397 119 I CB 0.112 38.155 38.000 0.073 0.000 1.072 119 I HN 0.546 nan 8.210 nan 0.000 0.417 120 Y N 0.240 120.801 120.300 0.435 0.000 2.349 120 Y HA 0.340 4.897 4.550 0.013 0.000 0.324 120 Y C -0.390 175.742 175.900 0.388 0.000 1.005 120 Y CA -0.982 57.449 58.100 0.552 0.000 1.240 120 Y CB 0.549 39.414 38.460 0.675 0.000 1.117 120 Y HN 0.024 nan 8.280 nan 0.000 0.463 121 H N 6.242 125.221 119.070 -0.152 0.000 2.500 121 H HA 0.218 4.779 4.556 0.007 0.000 0.243 121 H C -0.767 174.309 175.328 -0.420 0.000 1.318 121 H CA -0.102 55.732 56.048 -0.357 0.000 1.077 121 H CB 0.014 29.626 29.762 -0.249 0.000 1.748 121 H HN 0.845 nan 8.280 nan 0.000 0.556 122 W N -0.216 120.505 121.300 -0.965 0.000 0.996 122 W HA -0.223 4.433 4.660 -0.007 0.000 0.232 122 W C -0.200 176.309 176.519 -0.017 0.000 0.967 122 W CA 0.675 57.710 57.345 -0.517 0.000 0.369 122 W CB -1.974 27.264 29.460 -0.370 0.000 1.970 122 W HN 0.580 nan 8.180 nan 0.000 1.126 123 D N 1.498 122.039 120.400 0.236 0.000 2.741 123 D HA 0.388 5.034 4.640 0.010 0.000 0.233 123 D C 0.323 176.902 176.300 0.464 0.000 1.160 123 D CA -0.286 53.964 54.000 0.418 0.000 1.003 123 D CB -0.435 40.603 40.800 0.397 0.000 1.064 123 D HN 0.116 nan 8.370 nan 0.000 0.503 124 L N 1.145 122.715 121.223 0.578 0.000 2.485 124 L HA 0.216 4.562 4.340 0.010 0.000 0.275 124 L C -2.337 174.541 176.870 0.013 0.000 1.207 124 L CA -1.131 53.934 54.840 0.375 0.000 0.855 124 L CB 0.235 42.471 42.059 0.295 0.000 1.114 124 L HN 0.004 nan 8.230 nan 0.000 0.485 125 P HA -0.060 nan 4.420 nan 0.000 0.264 125 P C 0.122 177.309 177.300 -0.188 0.000 1.193 125 P CA 0.247 63.168 63.100 -0.299 0.000 0.763 125 P CB 0.232 31.558 31.700 -0.623 0.000 0.810 126 F N 5.012 124.860 119.950 -0.170 0.000 2.120 126 F HA -0.287 4.246 4.527 0.010 0.000 0.300 126 F C 2.137 177.822 175.800 -0.191 0.000 1.095 126 F CA 2.179 60.097 58.000 -0.136 0.000 1.249 126 F CB -0.772 38.187 39.000 -0.068 0.000 0.995 126 F HN 0.370 nan 8.300 nan 0.000 0.480 127 A N 0.308 122.997 122.820 -0.219 0.000 1.948 127 A HA -0.197 4.129 4.320 0.010 0.000 0.220 127 A C 2.295 179.587 177.584 -0.486 0.000 1.177 127 A CA 2.056 53.895 52.037 -0.329 0.000 0.636 127 A CB -1.137 17.709 19.000 -0.256 0.000 0.815 127 A HN 0.516 nan 8.150 nan 0.000 0.449 128 L N -1.622 119.260 121.223 -0.567 0.000 2.270 128 L HA -0.110 4.236 4.340 0.010 0.000 0.210 128 L C 2.704 179.301 176.870 -0.454 0.000 1.104 128 L CA 1.151 55.579 54.840 -0.687 0.000 0.804 128 L CB -0.390 41.164 42.059 -0.843 0.000 0.937 128 L HN 0.420 nan 8.230 nan 0.000 0.450 129 Q N 0.999 120.545 119.800 -0.423 0.000 2.124 129 Q HA -0.177 4.169 4.340 0.010 0.000 0.202 129 Q C 2.159 177.944 176.000 -0.358 0.000 0.977 129 Q CA 1.676 57.280 55.803 -0.332 0.000 0.850 129 Q CB -0.363 28.182 28.738 -0.321 0.000 0.901 129 Q HN 0.453 nan 8.270 nan 0.000 0.429 130 L N 0.044 120.953 121.223 -0.523 0.000 2.189 130 L HA -0.191 4.155 4.340 0.010 0.000 0.214 130 L C 1.489 178.226 176.870 -0.222 0.000 1.097 130 L CA 1.149 55.752 54.840 -0.394 0.000 0.764 130 L CB -0.387 41.418 42.059 -0.423 0.000 0.900 130 L HN 0.096 nan 8.230 nan 0.000 0.436 131 K N -0.069 120.206 120.400 -0.208 0.000 2.446 131 K HA 0.244 4.570 4.320 0.010 0.000 0.203 131 K C 1.187 177.840 176.600 0.088 0.000 1.027 131 K CA 0.729 56.983 56.287 -0.055 0.000 1.166 131 K CB 0.670 33.111 32.500 -0.099 0.000 0.869 131 K HN 0.352 nan 8.250 nan 0.000 0.504 132 G N 0.284 109.088 108.800 0.007 0.000 2.232 132 G HA2 -0.265 3.701 3.960 0.010 0.000 0.226 132 G HA3 -0.265 3.701 3.960 0.010 0.000 0.226 132 G C 0.722 175.649 174.900 0.045 0.000 0.996 132 G CA 0.227 45.350 45.100 0.039 0.000 0.626 132 G HN 0.615 nan 8.290 nan 0.000 0.509 133 G N -0.266 108.558 108.800 0.040 0.000 2.611 133 G HA2 -0.343 3.623 3.960 0.010 0.000 0.301 133 G HA3 -0.343 3.623 3.960 0.010 0.000 0.301 133 G C 0.928 175.735 174.900 -0.154 0.000 1.233 133 G CA 1.163 46.209 45.100 -0.090 0.000 0.993 133 G HN 1.105 nan 8.290 nan 0.000 0.553 134 W N 1.087 122.414 121.300 0.045 0.000 2.468 134 W HA 0.277 4.941 4.660 0.007 0.000 0.262 134 W C 2.968 179.402 176.519 -0.143 0.000 1.241 134 W CA 1.396 58.688 57.345 -0.088 0.000 1.232 134 W CB -0.307 29.048 29.460 -0.174 0.000 1.124 134 W HN 0.744 nan 8.180 nan 0.000 0.597 135 A N -0.008 122.841 122.820 0.047 0.000 2.067 135 A HA -0.129 4.197 4.320 0.010 0.000 0.219 135 A C 1.133 178.717 177.584 0.001 0.000 1.158 135 A CA 0.867 52.910 52.037 0.009 0.000 0.661 135 A CB -0.509 18.504 19.000 0.022 0.000 0.801 135 A HN 0.124 nan 8.150 nan 0.000 0.452 136 N N -0.031 118.643 118.700 -0.042 0.000 2.419 136 N HA 0.187 4.933 4.740 0.010 0.000 0.264 136 N C 0.804 176.165 175.510 -0.247 0.000 1.031 136 N CA -0.282 52.696 53.050 -0.121 0.000 0.951 136 N CB 0.658 39.084 38.487 -0.101 0.000 1.101 136 N HN 0.270 nan 8.380 nan 0.000 0.488 137 R N 2.234 122.635 120.500 -0.164 0.000 2.139 137 R HA -0.146 4.200 4.340 0.010 0.000 0.243 137 R C 0.906 177.012 176.300 -0.324 0.000 1.145 137 R CA 1.449 57.455 56.100 -0.156 0.000 0.976 137 R CB 0.127 30.386 30.300 -0.069 0.000 0.866 137 R HN 0.696 nan 8.270 nan 0.000 0.449 138 E N 0.466 120.357 120.200 -0.515 0.000 2.331 138 E HA -0.192 4.164 4.350 0.010 0.000 0.199 138 E C 1.786 177.480 176.600 -1.510 0.000 1.008 138 E CA 0.548 56.448 56.400 -0.833 0.000 0.843 138 E CB -0.164 29.099 29.700 -0.728 0.000 0.761 138 E HN 0.357 nan 8.360 nan 0.000 0.507 139 I N 0.699 120.441 120.570 -1.380 0.000 2.423 139 I HA -0.305 3.871 4.170 0.010 0.000 0.254 139 I C 2.172 178.149 176.117 -0.233 0.000 1.151 139 I CA 0.831 61.627 61.300 -0.838 0.000 1.421 139 I CB 0.018 37.699 38.000 -0.532 0.000 1.079 139 I HN 0.070 nan 8.210 nan 0.000 0.431 140 A N 0.087 122.790 122.820 -0.195 0.000 1.933 140 A HA -0.236 4.090 4.320 0.010 0.000 0.218 140 A C 1.993 179.600 177.584 0.038 0.000 1.175 140 A CA 2.085 54.124 52.037 0.003 0.000 0.628 140 A CB -0.597 18.388 19.000 -0.025 0.000 0.814 140 A HN 0.476 nan 8.150 nan 0.000 0.444 141 D N -1.064 119.290 120.400 -0.077 0.000 2.123 141 D HA -0.135 4.511 4.640 0.010 0.000 0.200 141 D C 1.812 178.235 176.300 0.205 0.000 0.976 141 D CA 0.967 54.981 54.000 0.024 0.000 0.831 141 D CB -0.313 40.480 40.800 -0.012 0.000 0.974 141 D HN 0.669 nan 8.370 nan 0.000 0.469 142 W N 0.977 122.371 121.300 0.157 0.000 2.355 142 W HA -0.109 4.556 4.660 0.009 0.000 0.309 142 W C 2.256 178.983 176.519 0.347 0.000 1.206 142 W CA -0.109 57.392 57.345 0.259 0.000 1.284 142 W CB -1.659 27.959 29.460 0.264 0.000 1.145 142 W HN -0.054 nan 8.180 nan 0.000 0.502 143 F N 1.257 121.424 119.950 0.362 0.000 2.134 143 F HA -0.095 4.438 4.527 0.010 0.000 0.299 143 F C 2.374 178.152 175.800 -0.037 0.000 1.097 143 F CA 2.133 60.176 58.000 0.072 0.000 1.264 143 F CB -0.786 38.293 39.000 0.131 0.000 1.001 143 F HN -0.150 nan 8.300 nan 0.000 0.479 144 A N -0.189 122.656 122.820 0.041 0.000 1.898 144 A HA -0.228 4.098 4.320 0.010 0.000 0.216 144 A C 2.246 179.737 177.584 -0.155 0.000 1.181 144 A CA 1.701 53.683 52.037 -0.093 0.000 0.620 144 A CB -0.995 18.014 19.000 0.016 0.000 0.819 144 A HN 0.564 nan 8.150 nan 0.000 0.442 145 E N -1.518 118.666 120.200 -0.026 0.000 2.077 145 E HA -0.253 4.103 4.350 0.010 0.000 0.193 145 E C 1.880 178.425 176.600 -0.092 0.000 0.989 145 E CA 1.496 57.885 56.400 -0.018 0.000 0.800 145 E CB -0.410 29.350 29.700 0.099 0.000 0.746 145 E HN 0.647 nan 8.360 nan 0.000 0.452 146 Y N 1.734 121.857 120.300 -0.295 0.000 2.097 146 Y HA -0.214 4.342 4.550 0.010 0.000 0.282 146 Y C 2.445 177.923 175.900 -0.702 0.000 1.152 146 Y CA 1.977 59.761 58.100 -0.526 0.000 1.136 146 Y CB -0.815 37.014 38.460 -1.051 0.000 0.975 146 Y HN 0.012 nan 8.280 nan 0.000 0.498 147 S N 0.580 115.592 115.700 -1.148 0.000 2.365 147 S HA -0.265 4.212 4.470 0.010 0.000 0.225 147 S C 2.112 175.822 174.600 -1.483 0.000 1.039 147 S CA 1.556 58.826 58.200 -1.550 0.000 1.033 147 S CB -0.501 61.872 63.200 -1.378 0.000 0.887 147 S HN 0.471 nan 8.310 nan 0.000 0.447 148 R N 0.592 120.642 120.500 -0.751 0.000 2.113 148 R HA -0.152 4.194 4.340 0.010 0.000 0.244 148 R C 2.128 178.209 176.300 -0.366 0.000 1.142 148 R CA 1.750 57.627 56.100 -0.372 0.000 0.953 148 R CB -0.587 29.610 30.300 -0.172 0.000 0.860 148 R HN 0.279 nan 8.270 nan 0.000 0.438 149 V N 1.241 120.935 119.914 -0.367 0.000 2.295 149 V HA -0.276 3.850 4.120 0.010 0.000 0.246 149 V C 2.366 178.226 176.094 -0.390 0.000 1.049 149 V CA 1.863 63.996 62.300 -0.278 0.000 1.024 149 V CB -0.409 31.326 31.823 -0.148 0.000 0.648 149 V HN 0.355 nan 8.190 nan 0.000 0.447 150 L N -1.245 119.646 121.223 -0.553 0.000 2.012 150 L HA -0.175 4.171 4.340 0.010 0.000 0.210 150 L C 2.546 179.258 176.870 -0.264 0.000 1.073 150 L CA 1.636 56.214 54.840 -0.437 0.000 0.748 150 L CB -0.809 41.004 42.059 -0.412 0.000 0.891 150 L HN 0.259 nan 8.230 nan 0.000 0.431 151 F N 0.703 120.398 119.950 -0.425 0.000 2.102 151 F HA -0.195 4.338 4.527 0.010 0.000 0.298 151 F C 2.570 178.255 175.800 -0.192 0.000 1.105 151 F CA 1.119 58.882 58.000 -0.395 0.000 1.239 151 F CB -0.999 37.743 39.000 -0.431 0.000 0.991 151 F HN 0.109 nan 8.300 nan 0.000 0.474 152 E N -0.272 119.901 120.200 -0.045 0.000 2.150 152 E HA -0.138 4.218 4.350 0.010 0.000 0.193 152 E C 1.991 178.543 176.600 -0.080 0.000 0.985 152 E CA 0.922 57.287 56.400 -0.059 0.000 0.814 152 E CB -0.159 29.491 29.700 -0.083 0.000 0.752 152 E HN 0.372 nan 8.360 nan 0.000 0.466 153 N N -0.609 117.962 118.700 -0.215 0.000 2.290 153 N HA -0.025 4.721 4.740 0.010 0.000 0.179 153 N C 0.800 176.248 175.510 -0.103 0.000 1.016 153 N CA 0.892 53.750 53.050 -0.319 0.000 0.871 153 N CB 0.260 38.287 38.487 -0.766 0.000 0.987 153 N HN 0.128 nan 8.380 nan 0.000 0.431 154 F N -0.575 119.515 119.950 0.233 0.000 2.746 154 F HA 0.373 4.906 4.527 0.010 0.000 0.313 154 F C 2.196 178.220 175.800 0.374 0.000 1.095 154 F CA -0.551 57.626 58.000 0.295 0.000 1.224 154 F CB -0.644 38.571 39.000 0.359 0.000 1.060 154 F HN -0.121 nan 8.300 nan 0.000 0.584 155 G N 0.762 109.884 108.800 0.536 0.000 2.559 155 G HA2 -0.206 3.760 3.960 0.010 0.000 0.216 155 G HA3 -0.206 3.760 3.960 0.010 0.000 0.216 155 G C 1.350 176.408 174.900 0.263 0.000 1.126 155 G CA 1.100 46.482 45.100 0.470 0.000 0.778 155 G HN 0.415 nan 8.290 nan 0.000 0.543 156 D N 0.464 120.988 120.400 0.206 0.000 2.224 156 D HA -0.059 4.587 4.640 0.010 0.000 0.205 156 D C 2.206 178.590 176.300 0.141 0.000 0.965 156 D CA 0.635 54.716 54.000 0.134 0.000 0.852 156 D CB -0.160 40.704 40.800 0.107 0.000 0.947 156 D HN 0.356 nan 8.370 nan 0.000 0.494 157 R N -0.187 120.424 120.500 0.185 0.000 2.194 157 R HA 0.250 4.596 4.340 0.010 0.000 0.194 157 R C 0.313 176.677 176.300 0.106 0.000 0.985 157 R CA -0.045 56.135 56.100 0.134 0.000 1.104 157 R CB 0.884 31.260 30.300 0.127 0.000 1.092 157 R HN -0.057 nan 8.270 nan 0.000 0.555 158 V N 2.677 122.673 119.914 0.137 0.000 2.498 158 V HA 0.131 4.257 4.120 0.010 0.000 0.279 158 V C 0.523 176.677 176.094 0.101 0.000 1.048 158 V CA 0.194 62.455 62.300 -0.065 0.000 0.967 158 V CB 1.585 33.137 31.823 -0.451 0.000 0.988 158 V HN 0.190 nan 8.190 nan 0.000 0.473 159 K N 2.553 122.924 120.400 -0.048 0.000 2.477 159 K HA 0.308 4.634 4.320 0.010 0.000 0.208 159 K C -0.149 176.466 176.600 0.025 0.000 1.117 159 K CA -0.009 56.358 56.287 0.133 0.000 1.039 159 K CB 0.591 33.135 32.500 0.072 0.000 0.937 159 K HN 0.551 nan 8.250 nan 0.000 0.570 160 N N 0.331 118.790 118.700 -0.403 0.000 2.448 160 N HA 0.240 4.986 4.740 0.010 0.000 0.279 160 N C -1.296 173.809 175.510 -0.675 0.000 1.025 160 N CA -0.304 52.356 53.050 -0.649 0.000 0.898 160 N CB 1.167 38.669 38.487 -1.642 0.000 1.303 160 N HN -0.091 nan 8.380 nan 0.000 0.495 161 W N 1.992 123.159 121.300 -0.221 0.000 2.915 161 W HA 0.596 5.262 4.660 0.010 0.000 0.337 161 W C -0.257 176.200 176.519 -0.104 0.000 1.102 161 W CA -0.522 56.710 57.345 -0.189 0.000 1.224 161 W CB 1.475 30.760 29.460 -0.293 0.000 1.416 161 W HN 0.198 nan 8.180 nan 0.000 0.503 162 I N 2.521 123.185 120.570 0.156 0.000 2.439 162 I HA 0.153 4.330 4.170 0.010 0.000 0.285 162 I C 1.275 177.457 176.117 0.109 0.000 1.021 162 I CA -0.417 60.922 61.300 0.064 0.000 1.091 162 I CB 2.105 40.131 38.000 0.044 0.000 1.242 162 I HN 0.652 nan 8.210 nan 0.000 0.439 163 T N 4.721 119.342 114.554 0.111 0.000 2.614 163 T HA 0.029 4.385 4.350 0.010 0.000 0.263 163 T C 0.591 175.484 174.700 0.322 0.000 1.055 163 T CA 0.938 63.218 62.100 0.301 0.000 1.162 163 T CB -0.106 69.006 68.868 0.407 0.000 0.863 163 T HN 0.351 nan 8.240 nan 0.000 0.414 164 L N 1.410 122.685 121.223 0.086 0.000 2.386 164 L HA 0.538 4.884 4.340 0.010 0.000 0.271 164 L C -0.778 176.022 176.870 -0.117 0.000 0.993 164 L CA -1.100 53.748 54.840 0.014 0.000 0.819 164 L CB 1.829 43.776 42.059 -0.186 0.000 1.294 164 L HN 0.087 nan 8.230 nan 0.000 0.414 165 N N 2.301 120.957 118.700 -0.073 0.000 2.408 165 N HA 0.129 4.875 4.740 0.010 0.000 0.257 165 N C -0.615 174.877 175.510 -0.030 0.000 1.064 165 N CA 0.012 52.928 53.050 -0.224 0.000 0.952 165 N CB 0.361 38.407 38.487 -0.735 0.000 1.093 165 N HN 0.588 nan 8.380 nan 0.000 0.490 166 E N 1.970 122.108 120.200 -0.104 0.000 2.240 166 E HA -0.171 4.185 4.350 0.010 0.000 0.194 166 E C -1.755 174.799 176.600 -0.076 0.000 1.385 166 E CA 0.065 56.477 56.400 0.019 0.000 0.686 166 E CB -0.582 29.244 29.700 0.209 0.000 1.125 166 E HN 0.670 nan 8.360 nan 0.000 0.359 167 P HA -0.206 nan 4.420 nan 0.000 0.221 167 P C 1.259 178.424 177.300 -0.226 0.000 1.145 167 P CA 1.098 63.911 63.100 -0.478 0.000 0.795 167 P CB -0.057 31.125 31.700 -0.863 0.000 0.775 168 W N 1.134 122.341 121.300 -0.154 0.000 2.335 168 W HA -0.202 4.460 4.660 0.004 0.000 0.311 168 W C 2.042 178.411 176.519 -0.250 0.000 1.213 168 W CA 1.494 58.823 57.345 -0.027 0.000 1.274 168 W CB -0.907 28.558 29.460 0.008 0.000 1.148 168 W HN -0.302 nan 8.180 nan 0.000 0.498 169 V N 0.145 120.009 119.914 -0.082 0.000 2.295 169 V HA -0.324 3.803 4.120 0.010 0.000 0.246 169 V C 2.142 177.819 176.094 -0.695 0.000 1.049 169 V CA 1.822 63.871 62.300 -0.418 0.000 1.024 169 V CB -1.358 30.302 31.823 -0.273 0.000 0.648 169 V HN 0.148 nan 8.190 nan 0.000 0.447 170 V N 0.366 119.887 119.914 -0.655 0.000 2.252 170 V HA -0.323 3.803 4.120 0.010 0.000 0.249 170 V C 2.655 178.538 176.094 -0.352 0.000 1.056 170 V CA 2.455 64.411 62.300 -0.572 0.000 1.022 170 V CB -1.153 30.370 31.823 -0.500 0.000 0.641 170 V HN 0.576 nan 8.190 nan 0.000 0.445 171 A N -0.324 122.244 122.820 -0.420 0.000 1.840 171 A HA -0.061 4.265 4.320 0.010 0.000 0.214 171 A C 2.094 179.393 177.584 -0.475 0.000 1.198 171 A CA 1.596 53.404 52.037 -0.381 0.000 0.608 171 A CB -0.422 18.312 19.000 -0.443 0.000 0.839 171 A HN 0.379 nan 8.150 nan 0.000 0.443 172 I N -0.017 120.021 120.570 -0.886 0.000 2.235 172 I HA -0.094 4.082 4.170 0.010 0.000 0.241 172 I C 2.482 177.940 176.117 -1.098 0.000 1.085 172 I CA 1.005 61.619 61.300 -1.143 0.000 1.378 172 I CB -1.378 35.516 38.000 -1.843 0.000 1.076 172 I HN 0.114 nan 8.210 nan 0.000 0.415 173 V N 1.204 120.487 119.914 -1.052 0.000 2.515 173 V HA -0.086 4.040 4.120 0.010 0.000 0.250 173 V C 2.526 178.322 176.094 -0.497 0.000 1.058 173 V CA 1.765 63.636 62.300 -0.714 0.000 1.064 173 V CB -1.373 30.023 31.823 -0.713 0.000 0.675 173 V HN 0.505 nan 8.190 nan 0.000 0.461 174 G N -1.024 107.480 108.800 -0.494 0.000 2.453 174 G HA2 -0.116 3.850 3.960 0.010 0.000 0.215 174 G HA3 -0.116 3.850 3.960 0.010 0.000 0.215 174 G C 1.140 175.688 174.900 -0.585 0.000 1.147 174 G CA 0.562 45.343 45.100 -0.531 0.000 0.802 174 G HN 0.670 nan 8.290 nan 0.000 0.535 175 H N -2.022 116.862 119.070 -0.309 0.000 3.170 175 H HA 0.358 4.922 4.556 0.015 0.000 0.264 175 H C 1.454 176.662 175.328 -0.200 0.000 1.113 175 H CA -0.273 55.647 56.048 -0.215 0.000 1.194 175 H CB 0.842 30.494 29.762 -0.184 0.000 1.553 175 H HN 0.245 nan 8.280 nan 0.000 0.538 176 L N -0.989 120.130 121.223 -0.174 0.000 2.519 176 L HA 0.151 4.497 4.340 0.010 0.000 0.194 176 L C 1.003 177.902 176.870 0.048 0.000 1.072 176 L CA 1.123 55.891 54.840 -0.120 0.000 0.845 176 L CB -0.228 41.680 42.059 -0.252 0.000 1.138 176 L HN 0.037 nan 8.230 nan 0.000 0.487 177 Y N 0.780 121.005 120.300 -0.125 0.000 2.420 177 Y HA 0.402 4.956 4.550 0.006 0.000 0.292 177 Y C 2.025 177.888 175.900 -0.062 0.000 1.119 177 Y CA 0.064 58.115 58.100 -0.082 0.000 1.229 177 Y CB -0.929 37.467 38.460 -0.106 0.000 1.026 177 Y HN 0.310 nan 8.280 nan 0.000 0.554 178 G N -0.436 108.385 108.800 0.036 0.000 2.153 178 G HA2 -0.284 3.683 3.960 0.010 0.000 0.252 178 G HA3 -0.284 3.683 3.960 0.010 0.000 0.252 178 G C 1.029 175.990 174.900 0.100 0.000 0.994 178 G CA 0.585 45.695 45.100 0.017 0.000 0.698 178 G HN 0.284 nan 8.290 nan 0.000 0.521 179 V N -0.394 119.570 119.914 0.084 0.000 3.052 179 V HA 0.164 4.290 4.120 0.010 0.000 0.254 179 V C 1.241 177.532 176.094 0.327 0.000 1.100 179 V CA 1.425 63.852 62.300 0.211 0.000 1.112 179 V CB -0.201 31.702 31.823 0.133 0.000 0.738 179 V HN 0.647 nan 8.190 nan 0.000 0.469 180 H N -1.140 117.787 119.070 -0.239 0.000 2.670 180 H HA 0.642 5.196 4.556 -0.004 0.000 0.361 180 H C 0.305 174.728 175.328 -1.508 0.000 1.169 180 H CA -0.664 55.018 56.048 -0.611 0.000 1.198 180 H CB 1.639 31.221 29.762 -0.300 0.000 1.700 180 H HN 0.310 nan 8.280 nan 0.000 0.542 181 A N 2.677 124.126 122.820 -2.285 0.000 2.603 181 A HA -0.025 4.301 4.320 0.010 0.000 0.235 181 A C -1.639 175.425 177.584 -0.867 0.000 1.035 181 A CA -0.642 50.345 52.037 -1.750 0.000 0.755 181 A CB -0.177 17.809 19.000 -1.691 0.000 0.954 181 A HN 0.591 nan 8.150 nan 0.000 0.511 182 P HA 0.146 nan 4.420 nan 0.000 0.257 182 P C 0.718 177.829 177.300 -0.314 0.000 1.325 182 P CA 0.886 63.722 63.100 -0.441 0.000 0.850 182 P CB -0.037 31.519 31.700 -0.241 0.000 1.324 183 G N 0.227 108.749 108.800 -0.463 0.000 2.182 183 G HA2 -0.283 3.683 3.960 0.010 0.000 0.248 183 G HA3 -0.283 3.683 3.960 0.010 0.000 0.248 183 G C -0.219 174.668 174.900 -0.021 0.000 1.042 183 G CA 0.128 45.198 45.100 -0.051 0.000 0.775 183 G HN 0.422 nan 8.290 nan 0.000 0.501 184 M N -0.434 119.087 119.600 -0.131 0.000 2.444 184 M HA 0.718 5.204 4.480 0.010 0.000 0.319 184 M C 0.481 176.768 176.300 -0.020 0.000 1.183 184 M CA -0.802 54.468 55.300 -0.050 0.000 1.032 184 M CB 0.866 33.445 32.600 -0.035 0.000 1.569 184 M HN 0.095 nan 8.290 nan 0.000 0.468 185 R N 2.510 123.018 120.500 0.013 0.000 2.639 185 R HA 0.253 4.599 4.340 0.010 0.000 0.273 185 R C -1.671 174.644 176.300 0.024 0.000 1.732 185 R CA -0.367 55.748 56.100 0.025 0.000 1.586 185 R CB 0.469 30.793 30.300 0.041 0.000 1.263 185 R HN 0.579 nan 8.270 nan 0.000 0.615 186 D N 2.486 122.897 120.400 0.018 0.000 2.616 186 D HA 0.091 4.737 4.640 0.010 0.000 0.238 186 D C 0.439 176.738 176.300 -0.003 0.000 1.354 186 D CA -0.452 53.565 54.000 0.028 0.000 0.970 186 D CB 1.582 42.409 40.800 0.045 0.000 1.369 186 D HN 0.310 nan 8.370 nan 0.000 0.585 187 I N 3.681 124.215 120.570 -0.061 0.000 2.454 187 I HA -0.241 3.935 4.170 0.010 0.000 0.254 187 I C 1.010 176.995 176.117 -0.219 0.000 1.156 187 I CA 1.196 62.347 61.300 -0.248 0.000 1.433 187 I CB 0.135 37.782 38.000 -0.589 0.000 1.082 187 I HN 0.413 nan 8.210 nan 0.000 0.432 188 Y N -0.551 119.640 120.300 -0.182 0.000 2.220 188 Y HA -0.144 4.411 4.550 0.009 0.000 0.291 188 Y C 2.412 178.307 175.900 -0.007 0.000 1.129 188 Y CA 1.276 59.358 58.100 -0.031 0.000 1.161 188 Y CB -0.873 37.586 38.460 -0.003 0.000 0.997 188 Y HN -0.065 nan 8.280 nan 0.000 0.522 189 V N 0.016 120.005 119.914 0.124 0.000 2.287 189 V HA -0.367 3.759 4.120 0.010 0.000 0.248 189 V C 2.560 178.603 176.094 -0.085 0.000 1.053 189 V CA 1.860 64.177 62.300 0.029 0.000 1.027 189 V CB -1.428 30.422 31.823 0.044 0.000 0.646 189 V HN 0.463 nan 8.190 nan 0.000 0.447 190 A N -0.600 122.146 122.820 -0.123 0.000 1.917 190 A HA -0.238 4.088 4.320 0.010 0.000 0.219 190 A C 2.021 179.371 177.584 -0.390 0.000 1.182 190 A CA 2.212 54.063 52.037 -0.309 0.000 0.633 190 A CB -0.742 18.026 19.000 -0.387 0.000 0.819 190 A HN 0.502 nan 8.150 nan 0.000 0.448 191 F N -0.696 119.156 119.950 -0.162 0.000 2.416 191 F HA 0.069 4.604 4.527 0.013 0.000 0.296 191 F C 2.466 178.205 175.800 -0.103 0.000 1.099 191 F CA 0.921 58.828 58.000 -0.155 0.000 1.427 191 F CB -0.115 38.768 39.000 -0.195 0.000 1.079 191 F HN 0.088 nan 8.300 nan 0.000 0.536 192 R N -0.136 120.416 120.500 0.087 0.000 2.115 192 R HA -0.083 4.264 4.340 0.010 0.000 0.230 192 R C 2.379 178.713 176.300 0.057 0.000 1.111 192 R CA 1.029 57.182 56.100 0.088 0.000 0.976 192 R CB -0.549 29.797 30.300 0.077 0.000 0.870 192 R HN 0.257 nan 8.270 nan 0.000 0.445 193 A N 0.686 123.454 122.820 -0.086 0.000 1.873 193 A HA -0.096 4.231 4.320 0.010 0.000 0.215 193 A C 2.314 179.844 177.584 -0.091 0.000 1.186 193 A CA 1.143 53.093 52.037 -0.145 0.000 0.616 193 A CB -0.560 18.138 19.000 -0.503 0.000 0.823 193 A HN 0.085 nan 8.150 nan 0.000 0.442 194 V N -0.223 119.636 119.914 -0.091 0.000 2.231 194 V HA -0.367 3.760 4.120 0.010 0.000 0.250 194 V C 2.520 178.752 176.094 0.230 0.000 1.058 194 V CA 2.785 65.126 62.300 0.068 0.000 1.022 194 V CB -1.028 30.779 31.823 -0.027 0.000 0.640 194 V HN 0.836 nan 8.190 nan 0.000 0.445 195 H N 0.499 119.655 119.070 0.143 0.000 2.321 195 H HA -0.120 4.442 4.556 0.010 0.000 0.300 195 H C 2.228 177.660 175.328 0.174 0.000 1.087 195 H CA 2.113 58.298 56.048 0.228 0.000 1.319 195 H CB -0.155 29.727 29.762 0.199 0.000 1.379 195 H HN 0.363 nan 8.280 nan 0.000 0.501 196 N N 0.076 118.860 118.700 0.140 0.000 2.244 196 N HA -0.110 4.636 4.740 0.010 0.000 0.183 196 N C 2.101 177.680 175.510 0.114 0.000 1.016 196 N CA 0.929 54.040 53.050 0.101 0.000 0.866 196 N CB -0.269 38.317 38.487 0.166 0.000 0.980 196 N HN 0.364 nan 8.380 nan 0.000 0.430 197 L N 0.681 121.913 121.223 0.015 0.000 2.012 197 L HA -0.151 4.195 4.340 0.010 0.000 0.210 197 L C 2.281 179.108 176.870 -0.072 0.000 1.073 197 L CA 0.880 55.582 54.840 -0.231 0.000 0.748 197 L CB -0.471 41.324 42.059 -0.441 0.000 0.891 197 L HN 0.132 nan 8.230 nan 0.000 0.431 198 L N -0.625 120.633 121.223 0.058 0.000 1.990 198 L HA -0.275 4.071 4.340 0.010 0.000 0.213 198 L C 2.870 179.779 176.870 0.064 0.000 1.072 198 L CA 1.584 56.482 54.840 0.096 0.000 0.755 198 L CB -0.442 41.672 42.059 0.090 0.000 0.889 198 L HN 0.231 nan 8.230 nan 0.000 0.432 199 R N -0.551 119.932 120.500 -0.029 0.000 2.092 199 R HA -0.093 4.253 4.340 0.010 0.000 0.231 199 R C 2.363 178.698 176.300 0.058 0.000 1.119 199 R CA 1.155 57.242 56.100 -0.023 0.000 0.970 199 R CB -0.467 29.782 30.300 -0.085 0.000 0.864 199 R HN 0.365 nan 8.270 nan 0.000 0.440 200 A N 0.801 123.681 122.820 0.100 0.000 1.873 200 A HA -0.220 4.106 4.320 0.010 0.000 0.215 200 A C 1.985 179.730 177.584 0.268 0.000 1.186 200 A CA 1.726 53.883 52.037 0.199 0.000 0.616 200 A CB -0.745 18.378 19.000 0.205 0.000 0.823 200 A HN 0.495 nan 8.150 nan 0.000 0.442 201 H N 0.176 119.268 119.070 0.037 0.000 2.289 201 H HA -0.065 4.497 4.556 0.010 0.000 0.296 201 H C 2.068 177.453 175.328 0.094 0.000 1.091 201 H CA 2.494 58.592 56.048 0.084 0.000 1.274 201 H CB -0.332 29.407 29.762 -0.038 0.000 1.364 201 H HN 0.362 nan 8.280 nan 0.000 0.490 202 A N 1.230 124.000 122.820 -0.084 0.000 1.902 202 A HA -0.154 4.173 4.320 0.010 0.000 0.217 202 A C 2.430 179.959 177.584 -0.092 0.000 1.181 202 A CA 1.464 53.410 52.037 -0.151 0.000 0.623 202 A CB -0.429 18.569 19.000 -0.004 0.000 0.818 202 A HN 0.408 nan 8.150 nan 0.000 0.443 203 R N -0.375 120.127 120.500 0.003 0.000 2.105 203 R HA -0.121 4.225 4.340 0.010 0.000 0.239 203 R C 2.369 178.685 176.300 0.025 0.000 1.135 203 R CA 1.436 57.551 56.100 0.026 0.000 0.967 203 R CB -0.936 29.403 30.300 0.065 0.000 0.861 203 R HN 0.552 nan 8.270 nan 0.000 0.442 204 A N 0.492 123.344 122.820 0.054 0.000 1.897 204 A HA -0.064 4.262 4.320 0.010 0.000 0.215 204 A C 2.458 180.067 177.584 0.041 0.000 1.181 204 A CA 1.141 53.202 52.037 0.040 0.000 0.620 204 A CB -0.447 18.568 19.000 0.025 0.000 0.821 204 A HN 0.087 nan 8.150 nan 0.000 0.443 205 V N 0.511 120.343 119.914 -0.137 0.000 2.332 205 V HA -0.319 3.807 4.120 0.010 0.000 0.248 205 V C 2.532 178.592 176.094 -0.056 0.000 1.055 205 V CA 2.513 64.709 62.300 -0.174 0.000 1.038 205 V CB -0.743 30.892 31.823 -0.314 0.000 0.651 205 V HN 0.708 nan 8.190 nan 0.000 0.450 206 K N 0.043 120.411 120.400 -0.053 0.000 2.009 206 K HA -0.173 4.153 4.320 0.010 0.000 0.210 206 K C 2.087 178.674 176.600 -0.023 0.000 1.049 206 K CA 1.862 58.128 56.287 -0.034 0.000 0.929 206 K CB -0.321 32.162 32.500 -0.030 0.000 0.714 206 K HN 0.288 nan 8.250 nan 0.000 0.440 207 V N 1.209 121.134 119.914 0.018 0.000 2.324 207 V HA -0.259 3.868 4.120 0.010 0.000 0.250 207 V C 2.105 178.187 176.094 -0.021 0.000 1.060 207 V CA 2.051 64.379 62.300 0.045 0.000 1.042 207 V CB -0.666 31.226 31.823 0.115 0.000 0.650 207 V HN 0.357 nan 8.190 nan 0.000 0.450 208 F N 1.485 121.230 119.950 -0.341 0.000 2.091 208 F HA -0.217 4.316 4.527 0.011 0.000 0.299 208 F C 2.580 178.076 175.800 -0.507 0.000 1.103 208 F CA 1.752 59.214 58.000 -0.897 0.000 1.228 208 F CB -0.243 38.124 39.000 -1.055 0.000 0.984 208 F HN 0.032 nan 8.300 nan 0.000 0.477 209 R N 0.708 121.057 120.500 -0.253 0.000 2.120 209 R HA -0.134 4.212 4.340 0.010 0.000 0.234 209 R C 1.948 178.108 176.300 -0.234 0.000 1.123 209 R CA 1.611 57.569 56.100 -0.238 0.000 0.975 209 R CB -1.113 29.125 30.300 -0.103 0.000 0.866 209 R HN 0.496 nan 8.270 nan 0.000 0.446 210 E N -0.448 119.637 120.200 -0.191 0.000 2.285 210 E HA -0.028 4.328 4.350 0.010 0.000 0.194 210 E C 1.032 177.522 176.600 -0.183 0.000 0.997 210 E CA 1.233 57.543 56.400 -0.149 0.000 0.845 210 E CB 0.232 29.878 29.700 -0.091 0.000 0.782 210 E HN 0.296 nan 8.360 nan 0.000 0.491 211 T N -0.405 113.985 114.554 -0.274 0.000 3.056 211 T HA 0.103 4.459 4.350 0.010 0.000 0.243 211 T C 0.667 175.149 174.700 -0.363 0.000 0.995 211 T CA 0.067 62.017 62.100 -0.251 0.000 1.091 211 T CB 0.730 69.513 68.868 -0.142 0.000 0.990 211 T HN -0.147 nan 8.240 nan 0.000 0.464 212 V N 3.187 122.694 119.914 -0.678 0.000 2.266 212 V HA 0.311 4.437 4.120 0.010 0.000 0.266 212 V C 0.528 176.191 176.094 -0.719 0.000 1.036 212 V CA -0.656 61.198 62.300 -0.744 0.000 0.828 212 V CB 0.820 31.961 31.823 -1.136 0.000 1.081 212 V HN 0.325 nan 8.190 nan 0.000 0.449 213 K N 1.404 121.568 120.400 -0.393 0.000 2.504 213 K HA -0.039 4.287 4.320 0.010 0.000 0.195 213 K C 0.781 177.268 176.600 -0.188 0.000 1.036 213 K CA 0.995 57.115 56.287 -0.278 0.000 0.984 213 K CB 0.163 32.556 32.500 -0.179 0.000 0.788 213 K HN 0.764 nan 8.250 nan 0.000 0.488 214 D N -0.656 119.644 120.400 -0.166 0.000 2.440 214 D HA 0.073 4.719 4.640 0.010 0.000 0.216 214 D C 0.634 176.932 176.300 -0.004 0.000 1.150 214 D CA -0.293 53.668 54.000 -0.065 0.000 0.832 214 D CB 0.276 41.059 40.800 -0.028 0.000 0.992 214 D HN 0.045 nan 8.370 nan 0.000 0.502 215 G N -0.361 108.433 108.800 -0.010 0.000 2.820 215 G HA2 0.614 4.580 3.960 0.010 0.000 0.291 215 G HA3 0.614 4.580 3.960 0.010 0.000 0.291 215 G C -0.820 174.331 174.900 0.417 0.000 1.323 215 G CA -0.916 44.330 45.100 0.243 0.000 1.055 215 G HN -0.006 nan 8.290 nan 0.000 0.520 216 K N -0.691 119.985 120.400 0.461 0.000 2.316 216 K HA 0.606 4.932 4.320 0.010 0.000 0.251 216 K C -1.392 175.312 176.600 0.173 0.000 0.934 216 K CA -0.528 55.980 56.287 0.369 0.000 0.802 216 K CB 2.823 35.520 32.500 0.328 0.000 1.171 216 K HN 0.350 nan 8.250 nan 0.000 0.426 217 I N 1.053 121.559 120.570 -0.108 0.000 2.582 217 I HA 0.607 4.783 4.170 0.010 0.000 0.292 217 I C -0.504 175.236 176.117 -0.629 0.000 1.066 217 I CA -0.121 60.895 61.300 -0.473 0.000 1.053 217 I CB 1.790 39.173 38.000 -1.028 0.000 1.241 217 I HN 0.778 nan 8.210 nan 0.000 0.421 218 G N 6.395 114.603 108.800 -0.985 0.000 2.947 218 G HA2 0.671 4.637 3.960 0.010 0.000 0.293 218 G HA3 0.671 4.637 3.960 0.010 0.000 0.293 218 G C -1.869 172.693 174.900 -0.562 0.000 1.243 218 G CA -0.572 43.812 45.100 -1.193 0.000 0.802 218 G HN 0.692 nan 8.290 nan 0.000 0.560 219 I N -0.733 119.523 120.570 -0.524 0.000 2.787 219 I HA 0.569 4.745 4.170 0.010 0.000 0.294 219 I C -1.512 174.167 176.117 -0.729 0.000 1.365 219 I CA -0.832 60.163 61.300 -0.508 0.000 1.029 219 I CB 2.184 39.822 38.000 -0.605 0.000 1.313 219 I HN 0.374 nan 8.210 nan 0.000 0.431 220 V N 6.926 126.395 119.914 -0.742 0.000 2.483 220 V HA 0.554 4.680 4.120 0.010 0.000 0.295 220 V C -0.929 174.666 176.094 -0.831 0.000 1.035 220 V CA -0.273 61.653 62.300 -0.622 0.000 0.896 220 V CB 1.585 33.244 31.823 -0.273 0.000 0.986 220 V HN 0.453 nan 8.190 nan 0.000 0.447 221 F N 3.506 123.473 119.950 0.027 0.000 2.551 221 F HA 0.480 5.013 4.527 0.009 0.000 0.316 221 F C 0.485 176.351 175.800 0.110 0.000 1.089 221 F CA -1.279 56.753 58.000 0.054 0.000 0.915 221 F CB 1.342 40.433 39.000 0.151 0.000 1.186 221 F HN 0.552 nan 8.300 nan 0.000 0.456 222 N N 2.513 121.374 118.700 0.268 0.000 2.508 222 N HA 0.209 4.956 4.740 0.010 0.000 0.264 222 N C -1.208 174.410 175.510 0.181 0.000 1.216 222 N CA -0.181 52.982 53.050 0.189 0.000 0.943 222 N CB 0.923 39.472 38.487 0.104 0.000 1.113 222 N HN 0.643 nan 8.380 nan 0.000 0.447 223 N N -0.225 118.595 118.700 0.199 0.000 2.287 223 N HA 0.367 5.113 4.740 0.010 0.000 0.289 223 N C -0.832 174.780 175.510 0.170 0.000 1.066 223 N CA -0.666 52.532 53.050 0.246 0.000 0.841 223 N CB 2.342 41.106 38.487 0.461 0.000 1.599 223 N HN 0.738 nan 8.380 nan 0.000 0.476 224 G N 0.043 108.830 108.800 -0.022 0.000 2.454 224 G HA2 0.384 4.350 3.960 0.010 0.000 0.329 224 G HA3 0.384 4.350 3.960 0.010 0.000 0.329 224 G C -1.620 173.122 174.900 -0.263 0.000 1.177 224 G CA -0.240 44.677 45.100 -0.305 0.000 0.951 224 G HN 0.441 nan 8.290 nan 0.000 0.485 225 Y N 1.879 122.038 120.300 -0.234 0.000 2.594 225 Y HA 0.578 5.134 4.550 0.009 0.000 0.342 225 Y C -1.096 174.570 175.900 -0.391 0.000 1.010 225 Y CA -2.454 55.490 58.100 -0.259 0.000 1.270 225 Y CB -0.120 38.325 38.460 -0.024 0.000 1.125 225 Y HN 0.237 nan 8.280 nan 0.000 0.513 226 F N 4.172 124.019 119.950 -0.172 0.000 2.424 226 F HA 0.386 4.918 4.527 0.008 0.000 0.356 226 F C 0.384 175.888 175.800 -0.493 0.000 1.110 226 F CA -0.536 57.347 58.000 -0.195 0.000 1.161 226 F CB 0.753 39.750 39.000 -0.005 0.000 1.115 226 F HN 0.381 nan 8.300 nan 0.000 0.507 227 E N 4.813 124.854 120.200 -0.266 0.000 2.207 227 E HA 0.387 4.743 4.350 0.010 0.000 0.270 227 E C -2.517 174.048 176.600 -0.058 0.000 0.927 227 E CA -2.264 53.972 56.400 -0.273 0.000 0.799 227 E CB 1.823 31.302 29.700 -0.367 0.000 1.172 227 E HN 0.223 nan 8.360 nan 0.000 0.404 228 P HA 0.097 nan 4.420 nan 0.000 0.282 228 P C -0.410 176.900 177.300 0.015 0.000 1.249 228 P CA -0.135 62.970 63.100 0.009 0.000 0.806 228 P CB 1.404 33.111 31.700 0.012 0.000 0.984 229 A N 2.142 124.983 122.820 0.033 0.000 2.168 229 A HA 0.085 4.411 4.320 0.010 0.000 0.215 229 A C 1.130 178.733 177.584 0.031 0.000 1.152 229 A CA 1.551 53.611 52.037 0.038 0.000 0.716 229 A CB -0.644 18.385 19.000 0.048 0.000 0.794 229 A HN 0.745 nan 8.150 nan 0.000 0.465 230 S N -1.596 114.120 115.700 0.026 0.000 3.576 230 S HA 0.595 5.071 4.470 0.010 0.000 0.321 230 S C -0.584 174.028 174.600 0.019 0.000 1.174 230 S CA -0.037 58.177 58.200 0.023 0.000 1.102 230 S CB 0.686 63.901 63.200 0.025 0.000 1.467 230 S HN 0.642 nan 8.310 nan 0.000 0.701 237 R N 2.344 122.872 120.500 0.047 0.000 2.148 237 R HA 0.042 4.388 4.340 0.010 0.000 0.227 237 R C 1.828 178.189 176.300 0.102 0.000 1.103 237 R CA 1.730 57.869 56.100 0.066 0.000 0.983 237 R CB -0.188 30.128 30.300 0.028 0.000 0.874 237 R HN 0.351 nan 8.270 nan 0.000 0.451 238 A N 0.800 123.673 122.820 0.089 0.000 1.969 238 A HA -0.043 4.283 4.320 0.010 0.000 0.218 238 A C 2.212 179.840 177.584 0.074 0.000 1.169 238 A CA 1.358 53.450 52.037 0.091 0.000 0.635 238 A CB -0.314 18.726 19.000 0.066 0.000 0.810 238 A HN 0.218 nan 8.150 nan 0.000 0.445 239 V N -0.502 119.449 119.914 0.062 0.000 2.453 239 V HA -0.186 3.940 4.120 0.010 0.000 0.247 239 V C 2.582 178.752 176.094 0.126 0.000 1.048 239 V CA 2.098 64.436 62.300 0.062 0.000 1.049 239 V CB -0.693 31.169 31.823 0.064 0.000 0.672 239 V HN 0.589 nan 8.190 nan 0.000 0.457 240 R N -0.770 119.822 120.500 0.152 0.000 2.073 240 R HA -0.183 4.163 4.340 0.010 0.000 0.234 240 R C 2.219 178.640 176.300 0.202 0.000 1.134 240 R CA 2.025 58.245 56.100 0.199 0.000 0.952 240 R CB -0.404 29.996 30.300 0.167 0.000 0.850 240 R HN 0.510 nan 8.270 nan 0.000 0.433 241 F N 0.577 120.547 119.950 0.034 0.000 2.102 241 F HA -0.254 4.279 4.527 0.009 0.000 0.298 241 F C 1.991 177.785 175.800 -0.011 0.000 1.105 241 F CA 1.492 59.492 58.000 0.000 0.000 1.239 241 F CB -0.127 38.830 39.000 -0.072 0.000 0.991 241 F HN -0.029 nan 8.300 nan 0.000 0.474 242 M N -0.142 119.322 119.600 -0.226 0.000 2.080 242 M HA -0.235 4.251 4.480 0.010 0.000 0.260 242 M C 2.331 178.439 176.300 -0.321 0.000 1.068 242 M CA 2.060 57.012 55.300 -0.581 0.000 1.109 242 M CB -1.936 29.957 32.600 -1.177 0.000 1.342 242 M HN 0.372 nan 8.290 nan 0.000 0.405 243 H N 0.533 119.572 119.070 -0.051 0.000 2.319 243 H HA -0.146 4.416 4.556 0.010 0.000 0.299 243 H C 1.940 177.239 175.328 -0.049 0.000 1.092 243 H CA 2.270 58.407 56.048 0.148 0.000 1.302 243 H CB -0.082 29.847 29.762 0.278 0.000 1.373 243 H HN 0.484 nan 8.280 nan 0.000 0.497 244 Q N -1.718 117.974 119.800 -0.181 0.000 2.230 244 Q HA -0.056 4.290 4.340 0.010 0.000 0.202 244 Q C 1.542 177.418 176.000 -0.207 0.000 0.963 244 Q CA 1.005 56.672 55.803 -0.228 0.000 0.866 244 Q CB 0.077 28.791 28.738 -0.040 0.000 0.931 244 Q HN 0.462 nan 8.270 nan 0.000 0.452 245 F N 0.817 120.477 119.950 -0.483 0.000 2.315 245 F HA 0.128 4.662 4.527 0.011 0.000 0.284 245 F C 1.592 177.192 175.800 -0.334 0.000 1.049 245 F CA 0.810 58.556 58.000 -0.424 0.000 1.323 245 F CB -0.072 38.419 39.000 -0.847 0.000 1.113 245 F HN -0.071 nan 8.300 nan 0.000 0.544 246 N N 0.338 118.606 118.700 -0.719 0.000 2.376 246 N HA -0.046 4.701 4.740 0.010 0.000 0.177 246 N C -0.063 175.081 175.510 -0.611 0.000 1.024 246 N CA 0.326 52.741 53.050 -1.059 0.000 0.893 246 N CB -0.039 38.086 38.487 -0.604 0.000 0.980 246 N HN 0.259 nan 8.380 nan 0.000 0.439 247 N N 0.598 119.099 118.700 -0.330 0.000 2.604 247 N HA 0.046 4.792 4.740 0.010 0.000 0.297 247 N C 1.064 176.370 175.510 -0.340 0.000 1.266 247 N CA -0.482 52.430 53.050 -0.231 0.000 0.961 247 N CB -0.171 38.246 38.487 -0.118 0.000 1.166 247 N HN 0.078 nan 8.380 nan 0.000 0.601 248 Y N -0.956 119.278 120.300 -0.110 0.000 2.283 248 Y HA -0.019 4.536 4.550 0.009 0.000 0.285 248 Y C -1.241 174.403 175.900 -0.427 0.000 1.176 248 Y CA 0.899 58.751 58.100 -0.413 0.000 1.229 248 Y CB -2.209 36.108 38.460 -0.239 0.000 0.975 248 Y HN 0.432 nan 8.280 nan 0.000 0.537 249 P HA -0.182 nan 4.420 nan 0.000 0.218 249 P C 1.853 179.018 177.300 -0.225 0.000 1.148 249 P CA 1.237 64.189 63.100 -0.247 0.000 0.822 249 P CB -0.084 31.464 31.700 -0.253 0.000 0.784 250 L N -1.586 119.465 121.223 -0.286 0.000 2.089 250 L HA -0.186 4.160 4.340 0.010 0.000 0.213 250 L C 1.768 178.295 176.870 -0.573 0.000 1.079 250 L CA 2.099 56.724 54.840 -0.359 0.000 0.758 250 L CB -1.126 40.634 42.059 -0.498 0.000 0.891 250 L HN -0.093 nan 8.230 nan 0.000 0.433 251 F N -2.441 117.379 119.950 -0.217 0.000 2.559 251 F HA 0.134 4.667 4.527 0.010 0.000 0.286 251 F C 2.065 177.671 175.800 -0.323 0.000 1.108 251 F CA 0.206 58.059 58.000 -0.245 0.000 1.436 251 F CB -0.311 38.544 39.000 -0.242 0.000 1.130 251 F HN -0.138 nan 8.300 nan 0.000 0.584 252 L N -0.275 120.754 121.223 -0.323 0.000 2.179 252 L HA -0.104 4.242 4.340 0.010 0.000 0.208 252 L C 1.952 178.514 176.870 -0.512 0.000 1.096 252 L CA 0.941 55.515 54.840 -0.442 0.000 0.779 252 L CB -0.566 41.105 42.059 -0.647 0.000 0.922 252 L HN 0.163 nan 8.230 nan 0.000 0.443 253 N N 0.029 118.526 118.700 -0.339 0.000 2.084 253 N HA -0.141 4.605 4.740 0.010 0.000 0.190 253 N C -0.962 174.514 175.510 -0.056 0.000 1.030 253 N CA 1.545 54.587 53.050 -0.014 0.000 0.849 253 N CB -0.586 37.977 38.487 0.125 0.000 1.012 253 N HN 0.072 nan 8.380 nan 0.000 0.423 254 P HA -0.111 nan 4.420 nan 0.000 0.215 254 P C 1.168 178.391 177.300 -0.129 0.000 1.157 254 P CA 1.158 64.128 63.100 -0.217 0.000 0.868 254 P CB 0.054 31.530 31.700 -0.373 0.000 0.788 255 I N -2.962 117.515 120.570 -0.156 0.000 2.226 255 I HA -0.260 3.916 4.170 0.010 0.000 0.245 255 I C 2.050 178.002 176.117 -0.274 0.000 1.100 255 I CA 1.665 62.830 61.300 -0.225 0.000 1.374 255 I CB -0.411 37.408 38.000 -0.303 0.000 1.057 255 I HN -0.054 nan 8.210 nan 0.000 0.413 256 Y N -0.227 120.044 120.300 -0.049 0.000 2.479 256 Y HA 0.134 4.690 4.550 0.010 0.000 0.283 256 Y C 2.191 178.136 175.900 0.075 0.000 1.109 256 Y CA 0.578 58.700 58.100 0.036 0.000 1.239 256 Y CB 0.181 38.700 38.460 0.098 0.000 1.108 256 Y HN -0.071 nan 8.280 nan 0.000 0.548 257 R N -1.341 119.283 120.500 0.206 0.000 2.487 257 R HA 0.291 4.637 4.340 0.010 0.000 0.272 257 R C 0.946 177.296 176.300 0.083 0.000 0.928 257 R CA 0.603 56.800 56.100 0.162 0.000 1.077 257 R CB 0.934 31.357 30.300 0.206 0.000 1.265 257 R HN 0.260 nan 8.270 nan 0.000 0.537 258 G N 2.066 110.888 108.800 0.036 0.000 2.137 258 G HA2 -0.247 3.719 3.960 0.010 0.000 0.237 258 G HA3 -0.247 3.719 3.960 0.010 0.000 0.237 258 G C -0.498 174.405 174.900 0.005 0.000 1.002 258 G CA 0.582 45.685 45.100 0.005 0.000 0.702 258 G HN 0.381 nan 8.290 nan 0.000 0.515 259 D N -1.997 118.397 120.400 -0.010 0.000 2.653 259 D HA 0.498 5.144 4.640 0.010 0.000 0.258 259 D C -0.315 175.945 176.300 -0.067 0.000 1.252 259 D CA -0.684 53.333 54.000 0.028 0.000 0.777 259 D CB 0.524 41.400 40.800 0.126 0.000 1.339 259 D HN -0.036 nan 8.370 nan 0.000 0.422 260 Y N 0.485 120.851 120.300 0.111 0.000 2.357 260 Y HA 0.308 4.864 4.550 0.010 0.000 0.340 260 Y C -1.387 174.536 175.900 0.039 0.000 1.260 260 Y CA -1.012 57.098 58.100 0.016 0.000 1.425 260 Y CB 0.044 38.459 38.460 -0.075 0.000 1.326 260 Y HN 0.104 nan 8.280 nan 0.000 0.580 261 P HA -0.037 nan 4.420 nan 0.000 0.269 261 P C 0.641 178.026 177.300 0.141 0.000 1.209 261 P CA 0.002 63.190 63.100 0.146 0.000 0.776 261 P CB 0.655 32.420 31.700 0.108 0.000 0.876 262 E N 1.955 122.229 120.200 0.123 0.000 2.086 262 E HA -0.220 4.136 4.350 0.010 0.000 0.205 262 E C 1.329 177.995 176.600 0.111 0.000 1.027 262 E CA 1.576 58.039 56.400 0.105 0.000 0.830 262 E CB -0.262 29.494 29.700 0.092 0.000 0.751 262 E HN 0.382 nan 8.360 nan 0.000 0.456 263 L N 0.283 121.596 121.223 0.150 0.000 2.217 263 L HA -0.094 4.252 4.340 0.010 0.000 0.211 263 L C 2.542 179.595 176.870 0.306 0.000 1.107 263 L CA 0.217 55.192 54.840 0.225 0.000 0.783 263 L CB -0.196 42.050 42.059 0.311 0.000 0.919 263 L HN 0.097 nan 8.230 nan 0.000 0.442 264 V N 0.532 120.576 119.914 0.217 0.000 2.343 264 V HA -0.284 3.842 4.120 0.010 0.000 0.247 264 V C 2.439 178.538 176.094 0.009 0.000 1.051 264 V CA 1.666 64.070 62.300 0.174 0.000 1.036 264 V CB -0.316 31.593 31.823 0.143 0.000 0.654 264 V HN 0.350 nan 8.190 nan 0.000 0.451 265 L N -0.506 120.712 121.223 -0.008 0.000 2.056 265 L HA -0.165 4.182 4.340 0.010 0.000 0.207 265 L C 2.611 179.409 176.870 -0.119 0.000 1.078 265 L CA 1.594 56.370 54.840 -0.106 0.000 0.749 265 L CB -0.748 41.302 42.059 -0.015 0.000 0.901 265 L HN 0.373 nan 8.230 nan 0.000 0.433 266 E N -0.121 120.065 120.200 -0.024 0.000 2.070 266 E HA -0.290 4.066 4.350 0.010 0.000 0.197 266 E C 2.061 178.616 176.600 -0.074 0.000 1.004 266 E CA 1.860 58.237 56.400 -0.038 0.000 0.805 266 E CB -0.294 29.412 29.700 0.009 0.000 0.744 266 E HN 0.413 nan 8.360 nan 0.000 0.451 267 F N 0.513 120.349 119.950 -0.190 0.000 2.206 267 F HA 0.040 4.573 4.527 0.009 0.000 0.298 267 F C 1.808 177.359 175.800 -0.415 0.000 1.090 267 F CA 1.474 59.318 58.000 -0.260 0.000 1.323 267 F CB 0.098 38.992 39.000 -0.176 0.000 1.028 267 F HN -0.090 nan 8.300 nan 0.000 0.492 268 A N -0.708 121.639 122.820 -0.788 0.000 2.545 268 A HA 0.286 4.612 4.320 0.010 0.000 0.263 268 A C 1.711 178.623 177.584 -1.121 0.000 1.202 268 A CA 0.088 51.343 52.037 -1.302 0.000 0.959 268 A CB -0.410 17.538 19.000 -1.754 0.000 1.124 268 A HN 0.242 nan 8.150 nan 0.000 0.543 269 R N 1.240 121.286 120.500 -0.757 0.000 2.113 269 R HA -0.152 4.194 4.340 0.010 0.000 0.244 269 R C 1.520 177.485 176.300 -0.558 0.000 1.142 269 R CA 2.228 57.997 56.100 -0.551 0.000 0.953 269 R CB -0.338 29.768 30.300 -0.324 0.000 0.860 269 R HN 0.403 nan 8.270 nan 0.000 0.438 270 E N -0.663 119.113 120.200 -0.707 0.000 2.265 270 E HA -0.164 4.192 4.350 0.010 0.000 0.196 270 E C 1.282 177.550 176.600 -0.554 0.000 0.996 270 E CA 0.942 56.995 56.400 -0.578 0.000 0.832 270 E CB -0.070 29.264 29.700 -0.610 0.000 0.756 270 E HN 0.489 nan 8.360 nan 0.000 0.491 271 Y N -0.515 119.384 120.300 -0.668 0.000 2.510 271 Y HA 0.183 4.740 4.550 0.012 0.000 0.273 271 Y C 1.259 176.925 175.900 -0.390 0.000 1.119 271 Y CA -0.141 57.512 58.100 -0.745 0.000 1.286 271 Y CB -0.127 37.813 38.460 -0.866 0.000 1.061 271 Y HN -0.123 nan 8.280 nan 0.000 0.542 272 L N 1.823 122.850 121.223 -0.327 0.000 2.418 272 L HA 0.288 4.635 4.340 0.010 0.000 0.265 272 L C -1.997 174.794 176.870 -0.133 0.000 1.143 272 L CA -2.056 52.605 54.840 -0.297 0.000 0.809 272 L CB 0.492 42.176 42.059 -0.625 0.000 1.124 272 L HN -0.125 nan 8.230 nan 0.000 0.456 273 P HA -0.048 nan 4.420 nan 0.000 0.268 273 P C 0.207 177.547 177.300 0.067 0.000 1.208 273 P CA -0.045 63.055 63.100 0.001 0.000 0.777 273 P CB 0.525 32.219 31.700 -0.011 0.000 0.875 274 E N 1.829 122.061 120.200 0.053 0.000 2.077 274 E HA -0.205 4.151 4.350 0.010 0.000 0.193 274 E C 0.072 176.694 176.600 0.036 0.000 0.989 274 E CA 1.255 57.684 56.400 0.048 0.000 0.800 274 E CB -0.196 29.516 29.700 0.021 0.000 0.746 274 E HN 0.460 nan 8.360 nan 0.000 0.452 275 N N 0.099 118.807 118.700 0.013 0.000 2.453 275 N HA 0.063 4.809 4.740 0.010 0.000 0.270 275 N C 0.188 175.657 175.510 -0.069 0.000 1.195 275 N CA -0.181 52.839 53.050 -0.050 0.000 0.902 275 N CB 0.324 38.795 38.487 -0.026 0.000 1.186 275 N HN 0.312 nan 8.380 nan 0.000 0.510 276 Y N 0.261 120.518 120.300 -0.072 0.000 2.274 276 Y HA -0.023 4.534 4.550 0.011 0.000 0.290 276 Y C 1.572 177.518 175.900 0.077 0.000 1.145 276 Y CA 0.933 58.954 58.100 -0.132 0.000 1.203 276 Y CB -0.117 38.123 38.460 -0.366 0.000 0.984 276 Y HN -0.078 nan 8.280 nan 0.000 0.533 277 K N 0.439 120.343 120.400 -0.827 0.000 2.281 277 K HA -0.168 4.158 4.320 0.010 0.000 0.203 277 K C 1.212 177.729 176.600 -0.139 0.000 1.046 277 K CA 1.396 57.405 56.287 -0.462 0.000 0.938 277 K CB -0.280 31.921 32.500 -0.498 0.000 0.737 277 K HN 0.422 nan 8.250 nan 0.000 0.458 278 D N 1.225 121.572 120.400 -0.088 0.000 2.221 278 D HA -0.142 4.504 4.640 0.010 0.000 0.204 278 D C 1.073 177.395 176.300 0.036 0.000 0.982 278 D CA 1.136 55.126 54.000 -0.016 0.000 0.857 278 D CB -0.069 40.731 40.800 -0.000 0.000 0.934 278 D HN 0.231 nan 8.370 nan 0.000 0.475 279 D N -0.707 119.757 120.400 0.107 0.000 2.360 279 D HA 0.026 4.672 4.640 0.010 0.000 0.210 279 D C 1.921 178.264 176.300 0.071 0.000 1.047 279 D CA -0.034 54.033 54.000 0.112 0.000 0.854 279 D CB 0.242 41.155 40.800 0.189 0.000 0.936 279 D HN 0.150 nan 8.370 nan 0.000 0.514 280 M N 0.944 120.586 119.600 0.069 0.000 2.229 280 M HA -0.103 4.383 4.480 0.010 0.000 0.264 280 M C 2.363 178.667 176.300 0.006 0.000 1.063 280 M CA 0.927 56.248 55.300 0.036 0.000 1.114 280 M CB -0.730 31.887 32.600 0.027 0.000 1.387 280 M HN 0.003 nan 8.290 nan 0.000 0.420 281 S N -0.100 115.603 115.700 0.004 0.000 2.383 281 S HA -0.126 4.350 4.470 0.010 0.000 0.227 281 S C 1.680 176.278 174.600 -0.005 0.000 1.026 281 S CA 1.151 59.350 58.200 -0.001 0.000 0.981 281 S CB -0.413 62.786 63.200 -0.001 0.000 0.818 281 S HN 0.516 nan 8.310 nan 0.000 0.472 282 E N 1.024 121.223 120.200 -0.002 0.000 2.106 282 E HA 0.025 4.381 4.350 0.010 0.000 0.192 282 E C 1.920 178.514 176.600 -0.011 0.000 0.984 282 E CA 1.276 57.672 56.400 -0.007 0.000 0.806 282 E CB -0.332 29.366 29.700 -0.003 0.000 0.750 282 E HN 0.586 nan 8.360 nan 0.000 0.458 283 I N 1.240 121.805 120.570 -0.009 0.000 2.567 283 I HA -0.251 3.925 4.170 0.010 0.000 0.257 283 I C 1.821 177.930 176.117 -0.013 0.000 1.184 283 I CA 1.001 62.300 61.300 -0.003 0.000 1.451 283 I CB -0.141 37.846 38.000 -0.022 0.000 1.089 283 I HN 0.116 nan 8.210 nan 0.000 0.441 284 Q N 0.655 120.437 119.800 -0.030 0.000 2.466 284 Q HA -0.080 4.266 4.340 0.010 0.000 0.210 284 Q C 0.384 176.348 176.000 -0.059 0.000 0.961 284 Q CA -0.038 55.732 55.803 -0.055 0.000 0.953 284 Q CB -0.162 28.557 28.738 -0.031 0.000 1.011 284 Q HN 0.289 nan 8.270 nan 0.000 0.516 285 E N 2.571 122.744 120.200 -0.045 0.000 2.900 285 E HA -0.143 4.213 4.350 0.010 0.000 0.259 285 E C -0.457 176.102 176.600 -0.067 0.000 0.918 285 E CA 0.550 56.918 56.400 -0.054 0.000 0.960 285 E CB 0.330 29.986 29.700 -0.074 0.000 0.908 285 E HN -0.052 nan 8.360 nan 0.000 0.511 286 K N 4.928 125.299 120.400 -0.049 0.000 2.412 286 K HA 0.129 4.455 4.320 0.010 0.000 0.281 286 K C 0.164 176.740 176.600 -0.040 0.000 1.027 286 K CA -0.199 56.064 56.287 -0.040 0.000 0.989 286 K CB 0.124 32.628 32.500 0.007 0.000 0.935 286 K HN 0.604 nan 8.250 nan 0.000 0.475 287 I N 0.344 120.886 120.570 -0.047 0.000 2.707 287 I HA 0.301 4.478 4.170 0.010 0.000 0.309 287 I C -0.057 176.078 176.117 0.029 0.000 1.001 287 I CA -0.761 60.512 61.300 -0.044 0.000 1.129 287 I CB 1.784 39.750 38.000 -0.058 0.000 1.308 287 I HN 0.517 nan 8.210 nan 0.000 0.466 288 D N 2.597 123.009 120.400 0.021 0.000 2.338 288 D HA 0.175 4.821 4.640 0.010 0.000 0.208 288 D C -0.161 176.340 176.300 0.336 0.000 0.997 288 D CA 1.203 55.311 54.000 0.180 0.000 0.880 288 D CB 0.515 41.463 40.800 0.247 0.000 0.980 288 D HN 0.556 nan 8.370 nan 0.000 0.509 289 F N -1.341 118.711 119.950 0.170 0.000 2.693 289 F HA 0.565 5.097 4.527 0.009 0.000 0.309 289 F C -1.510 174.409 175.800 0.198 0.000 1.129 289 F CA -1.401 56.731 58.000 0.221 0.000 0.948 289 F CB 1.122 40.329 39.000 0.346 0.000 1.315 289 F HN -0.406 nan 8.300 nan 0.000 0.447 290 V N 1.777 121.946 119.914 0.425 0.000 2.417 290 V HA 0.754 4.880 4.120 0.010 0.000 0.291 290 V C 0.284 176.631 176.094 0.422 0.000 1.024 290 V CA -0.433 62.053 62.300 0.310 0.000 0.861 290 V CB 1.376 33.373 31.823 0.289 0.000 0.985 290 V HN 1.146 nan 8.190 nan 0.000 0.436 291 G N 5.065 114.034 108.800 0.282 0.000 2.332 291 G HA2 0.657 4.623 3.960 0.010 0.000 0.310 291 G HA3 0.657 4.623 3.960 0.010 0.000 0.310 291 G C -0.906 174.097 174.900 0.171 0.000 1.123 291 G CA -0.469 44.782 45.100 0.251 0.000 0.873 291 G HN 0.590 nan 8.290 nan 0.000 0.460 292 L N 2.558 123.913 121.223 0.221 0.000 2.333 292 L HA 0.384 4.730 4.340 0.010 0.000 0.280 292 L C -0.686 176.318 176.870 0.223 0.000 1.004 292 L CA -1.198 53.797 54.840 0.257 0.000 0.820 292 L CB 1.857 44.078 42.059 0.270 0.000 1.247 292 L HN 0.354 nan 8.230 nan 0.000 0.416 293 N N 2.293 121.126 118.700 0.222 0.000 2.456 293 N HA 0.444 5.190 4.740 0.010 0.000 0.288 293 N C -1.315 174.363 175.510 0.280 0.000 1.059 293 N CA -0.245 52.923 53.050 0.197 0.000 0.946 293 N CB 1.676 40.282 38.487 0.199 0.000 1.150 293 N HN 0.429 nan 8.380 nan 0.000 0.479 294 Y N 1.349 121.665 120.300 0.027 0.000 2.470 294 Y HA 0.365 4.924 4.550 0.015 0.000 0.341 294 Y C -0.982 174.849 175.900 -0.114 0.000 1.021 294 Y CA -0.552 57.596 58.100 0.081 0.000 1.025 294 Y CB 0.938 39.497 38.460 0.164 0.000 1.266 294 Y HN 0.574 nan 8.280 nan 0.000 0.448 295 Y N 1.553 121.367 120.300 -0.809 0.000 2.619 295 Y HA 0.380 4.942 4.550 0.020 0.000 0.273 295 Y C 0.510 176.142 175.900 -0.446 0.000 1.175 295 Y CA 0.334 58.218 58.100 -0.360 0.000 1.157 295 Y CB 1.084 39.425 38.460 -0.198 0.000 1.329 295 Y HN 0.479 nan 8.280 nan 0.000 0.503 296 S N -0.507 114.742 115.700 -0.752 0.000 2.556 296 S HA 0.729 5.205 4.470 0.010 0.000 0.271 296 S C -0.650 173.705 174.600 -0.408 0.000 1.135 296 S CA -0.295 57.654 58.200 -0.417 0.000 0.858 296 S CB 1.335 64.227 63.200 -0.513 0.000 1.114 296 S HN 0.344 nan 8.310 nan 0.000 0.468 297 G N 1.913 110.550 108.800 -0.271 0.000 2.417 297 G HA2 0.687 4.653 3.960 0.010 0.000 0.334 297 G HA3 0.687 4.653 3.960 0.010 0.000 0.334 297 G C -1.502 173.030 174.900 -0.613 0.000 1.150 297 G CA -0.415 44.528 45.100 -0.262 0.000 0.923 297 G HN 0.730 nan 8.290 nan 0.000 0.485 298 H N 0.583 119.613 119.070 -0.068 0.000 2.759 298 H HA 0.287 4.847 4.556 0.008 0.000 0.354 298 H C -1.093 174.350 175.328 0.192 0.000 1.074 298 H CA -0.618 55.497 56.048 0.111 0.000 1.226 298 H CB 2.481 32.439 29.762 0.326 0.000 1.648 298 H HN 0.337 nan 8.280 nan 0.000 0.529 299 L N 3.231 124.626 121.223 0.287 0.000 2.331 299 L HA 0.307 4.653 4.340 0.010 0.000 0.278 299 L C -0.614 176.433 176.870 0.295 0.000 1.106 299 L CA -0.175 54.792 54.840 0.211 0.000 0.824 299 L CB 0.779 42.916 42.059 0.130 0.000 1.142 299 L HN 0.362 nan 8.230 nan 0.000 0.443 300 V N 4.947 124.970 119.914 0.182 0.000 2.789 300 V HA 0.605 4.731 4.120 0.010 0.000 0.311 300 V C -0.704 175.408 176.094 0.031 0.000 1.073 300 V CA -0.836 61.517 62.300 0.088 0.000 0.921 300 V CB 2.127 33.973 31.823 0.039 0.000 1.009 300 V HN 0.840 nan 8.190 nan 0.000 0.426 301 K N 3.106 123.498 120.400 -0.014 0.000 2.477 301 K HA 0.666 4.992 4.320 0.010 0.000 0.255 301 K C -0.817 175.781 176.600 -0.004 0.000 0.952 301 K CA -0.769 55.529 56.287 0.017 0.000 0.826 301 K CB 2.249 34.767 32.500 0.031 0.000 1.331 301 K HN 0.380 nan 8.250 nan 0.000 0.437 302 F N 1.994 121.898 119.950 -0.077 0.000 2.602 302 F HA 0.116 4.650 4.527 0.012 0.000 0.367 302 F C -0.384 175.364 175.800 -0.086 0.000 1.126 302 F CA 1.015 58.957 58.000 -0.097 0.000 1.321 302 F CB 0.640 39.590 39.000 -0.082 0.000 1.094 302 F HN 0.841 nan 8.300 nan 0.000 0.594 303 D N 7.430 127.240 120.400 -0.983 0.000 2.764 303 D HA 0.398 5.044 4.640 0.010 0.000 0.227 303 D C -3.003 172.766 176.300 -0.885 0.000 1.347 303 D CA -1.574 52.022 54.000 -0.673 0.000 0.953 303 D CB 1.748 42.342 40.800 -0.344 0.000 1.476 303 D HN 0.109 nan 8.370 nan 0.000 0.585 309 K N -1.436 118.711 120.400 -0.422 0.000 3.339 309 K HA -0.131 4.195 4.320 0.010 0.000 0.299 309 K C -0.477 175.768 176.600 -0.592 0.000 1.270 309 K CA 1.257 57.209 56.287 -0.558 0.000 0.875 309 K CB -2.522 29.709 32.500 -0.448 0.000 1.298 309 K HN 1.001 nan 8.250 nan 0.000 0.485 310 V N 0.152 119.801 119.914 -0.441 0.000 2.686 310 V HA 0.726 4.852 4.120 0.010 0.000 0.306 310 V C -0.141 175.724 176.094 -0.383 0.000 1.065 310 V CA -0.298 61.780 62.300 -0.371 0.000 0.894 310 V CB 2.343 33.988 31.823 -0.297 0.000 1.004 310 V HN 0.300 nan 8.190 nan 0.000 0.424 311 S N 3.191 118.676 115.700 -0.358 0.000 2.632 311 S HA 0.846 5.322 4.470 0.010 0.000 0.289 311 S C -1.031 173.373 174.600 -0.328 0.000 1.115 311 S CA -0.742 57.253 58.200 -0.342 0.000 0.889 311 S CB 1.813 64.913 63.200 -0.167 0.000 1.116 311 S HN 0.310 nan 8.310 nan 0.000 0.486 312 F N 0.667 120.623 119.950 0.011 0.000 2.379 312 F HA 0.576 5.110 4.527 0.013 0.000 0.332 312 F C -0.015 175.821 175.800 0.061 0.000 1.096 312 F CA -0.832 57.203 58.000 0.058 0.000 1.105 312 F CB 1.505 40.560 39.000 0.092 0.000 1.189 312 F HN 0.334 nan 8.300 nan 0.000 0.515 313 V N 1.775 121.857 119.914 0.280 0.000 2.398 313 V HA 0.211 4.337 4.120 0.010 0.000 0.286 313 V C -0.117 176.082 176.094 0.174 0.000 1.026 313 V CA -1.103 61.302 62.300 0.175 0.000 0.868 313 V CB 1.269 33.164 31.823 0.120 0.000 0.982 313 V HN 0.713 nan 8.190 nan 0.000 0.443 314 E N 4.408 124.691 120.200 0.138 0.000 2.376 314 E HA 0.260 4.616 4.350 0.010 0.000 0.266 314 E C -0.131 176.526 176.600 0.094 0.000 1.009 314 E CA -0.130 56.340 56.400 0.116 0.000 0.902 314 E CB 0.663 30.421 29.700 0.097 0.000 0.972 314 E HN 0.560 nan 8.360 nan 0.000 0.439 315 R N 3.065 123.618 120.500 0.088 0.000 2.902 315 R HA 0.188 4.534 4.340 0.010 0.000 0.258 315 R C 0.026 176.367 176.300 0.068 0.000 1.071 315 R CA -0.953 55.191 56.100 0.073 0.000 1.024 315 R CB 0.875 31.216 30.300 0.068 0.000 1.184 315 R HN 0.589 nan 8.270 nan 0.000 0.492 316 D N 0.365 120.801 120.400 0.060 0.000 1.509 316 D HA 0.036 4.682 4.640 0.010 0.000 0.326 316 D C -0.212 176.130 176.300 0.069 0.000 1.143 316 D CA 0.772 54.808 54.000 0.060 0.000 0.938 316 D CB 0.070 40.901 40.800 0.051 0.000 1.641 316 D HN 0.092 nan 8.370 nan 0.000 0.550 317 L N -1.435 119.830 121.223 0.069 0.000 0.762 317 L HA -0.158 4.188 4.340 0.010 0.000 0.363 317 L C -2.251 174.680 176.870 0.101 0.000 1.004 317 L CA -0.283 54.607 54.840 0.083 0.000 1.223 317 L CB -1.883 40.227 42.059 0.085 0.000 0.295 317 L HN 0.322 nan 8.230 nan 0.000 0.182 318 P HA 0.202 nan 4.420 nan 0.000 0.265 318 P C -0.614 176.793 177.300 0.178 0.000 1.187 318 P CA 0.236 63.426 63.100 0.149 0.000 0.766 318 P CB 0.518 32.322 31.700 0.173 0.000 0.820 319 K N 0.387 120.893 120.400 0.177 0.000 2.395 319 K HA 0.518 4.844 4.320 0.010 0.000 0.247 319 K C 0.363 177.049 176.600 0.143 0.000 0.973 319 K CA -0.788 55.594 56.287 0.159 0.000 0.828 319 K CB 1.657 34.221 32.500 0.107 0.000 1.272 319 K HN 0.442 nan 8.250 nan 0.000 0.439 320 T N -2.146 112.405 114.554 -0.005 0.000 2.814 320 T HA 0.280 4.636 4.350 0.010 0.000 0.284 320 T C 1.316 175.826 174.700 -0.316 0.000 0.998 320 T CA -0.145 61.737 62.100 -0.364 0.000 0.935 320 T CB 1.040 69.508 68.868 -0.667 0.000 1.167 320 T HN 0.561 nan 8.240 nan 0.000 0.545 321 A N 0.268 122.816 122.820 -0.453 0.000 2.076 321 A HA 0.006 4.332 4.320 0.010 0.000 0.220 321 A C 2.250 179.609 177.584 -0.375 0.000 1.160 321 A CA 1.118 52.965 52.037 -0.316 0.000 0.653 321 A CB -0.922 17.902 19.000 -0.293 0.000 0.801 321 A HN 0.770 nan 8.150 nan 0.000 0.455 322 M N -1.586 117.652 119.600 -0.603 0.000 2.562 322 M HA 0.098 4.584 4.480 0.010 0.000 0.257 322 M C 1.530 177.542 176.300 -0.480 0.000 1.099 322 M CA 1.015 55.852 55.300 -0.771 0.000 1.099 322 M CB -1.153 30.357 32.600 -1.817 0.000 1.427 322 M HN 0.796 nan 8.290 nan 0.000 0.489 323 G N -0.010 108.638 108.800 -0.253 0.000 2.147 323 G HA2 -0.192 3.774 3.960 0.010 0.000 0.244 323 G HA3 -0.192 3.774 3.960 0.010 0.000 0.244 323 G C -0.670 174.326 174.900 0.160 0.000 1.005 323 G CA -0.311 44.774 45.100 -0.025 0.000 0.713 323 G HN 0.419 nan 8.290 nan 0.000 0.515 324 W N 1.557 122.846 121.300 -0.018 0.000 2.331 324 W HA 0.571 5.244 4.660 0.021 0.000 0.306 324 W C 0.603 177.126 176.519 0.005 0.000 1.162 324 W CA -1.721 55.615 57.345 -0.016 0.000 1.232 324 W CB 0.215 29.674 29.460 -0.001 0.000 1.235 324 W HN 0.245 nan 8.180 nan 0.000 0.479 325 E N 2.721 123.028 120.200 0.177 0.000 2.417 325 E HA 0.064 4.420 4.350 0.010 0.000 0.261 325 E C -0.002 176.712 176.600 0.190 0.000 1.000 325 E CA 0.074 56.554 56.400 0.134 0.000 0.919 325 E CB 0.743 30.473 29.700 0.049 0.000 0.955 325 E HN 0.243 nan 8.360 nan 0.000 0.455 326 I N 3.931 124.656 120.570 0.259 0.000 2.347 326 I HA 0.032 4.208 4.170 0.010 0.000 0.294 326 I C -0.426 175.837 176.117 0.243 0.000 1.090 326 I CA -0.190 61.321 61.300 0.351 0.000 1.314 326 I CB 0.369 38.614 38.000 0.408 0.000 1.423 326 I HN 0.221 nan 8.210 nan 0.000 0.503 327 V N 8.721 128.804 119.914 0.282 0.000 2.467 327 V HA 0.174 4.300 4.120 0.010 0.000 0.260 327 V C -1.759 174.454 176.094 0.197 0.000 0.963 327 V CA -0.901 61.538 62.300 0.232 0.000 0.856 327 V CB 1.046 33.033 31.823 0.275 0.000 1.087 327 V HN 0.557 nan 8.190 nan 0.000 0.467 328 P HA -0.168 nan 4.420 nan 0.000 0.219 328 P C 1.617 178.791 177.300 -0.210 0.000 1.146 328 P CA 1.084 63.868 63.100 -0.526 0.000 0.808 328 P CB 0.310 31.656 31.700 -0.591 0.000 0.779 329 E N -0.242 119.910 120.200 -0.081 0.000 2.338 329 E HA -0.092 4.264 4.350 0.010 0.000 0.197 329 E C 2.087 178.566 176.600 -0.202 0.000 1.007 329 E CA 1.443 57.800 56.400 -0.072 0.000 0.849 329 E CB -1.567 28.119 29.700 -0.022 0.000 0.774 329 E HN 0.196 nan 8.360 nan 0.000 0.506 330 G N 2.137 110.771 108.800 -0.277 0.000 2.469 330 G HA2 -0.268 3.698 3.960 0.010 0.000 0.220 330 G HA3 -0.268 3.698 3.960 0.010 0.000 0.220 330 G C 1.625 176.067 174.900 -0.764 0.000 1.136 330 G CA 0.925 45.669 45.100 -0.594 0.000 0.759 330 G HN 0.360 nan 8.290 nan 0.000 0.562 331 I N -1.034 119.094 120.570 -0.737 0.000 2.439 331 I HA -0.045 4.131 4.170 0.010 0.000 0.251 331 I C 2.391 178.442 176.117 -0.109 0.000 1.139 331 I CA 0.888 61.911 61.300 -0.462 0.000 1.438 331 I CB -0.022 37.965 38.000 -0.023 0.000 1.085 331 I HN 0.342 nan 8.210 nan 0.000 0.427 332 Y N 0.233 120.442 120.300 -0.151 0.000 2.114 332 Y HA -0.328 4.227 4.550 0.009 0.000 0.284 332 Y C 2.252 178.090 175.900 -0.103 0.000 1.143 332 Y CA 1.985 60.030 58.100 -0.092 0.000 1.135 332 Y CB -0.798 37.619 38.460 -0.071 0.000 0.980 332 Y HN 0.342 nan 8.280 nan 0.000 0.499 333 W N 0.784 121.921 121.300 -0.273 0.000 2.317 333 W HA -0.306 4.360 4.660 0.010 0.000 0.318 333 W C 2.207 178.562 176.519 -0.274 0.000 1.227 333 W CA 2.610 59.739 57.345 -0.360 0.000 1.269 333 W CB -0.656 28.433 29.460 -0.619 0.000 1.155 333 W HN 0.236 nan 8.180 nan 0.000 0.484 334 I N 0.193 120.761 120.570 -0.004 0.000 2.394 334 I HA -0.230 3.946 4.170 0.010 0.000 0.251 334 I C 2.269 178.307 176.117 -0.131 0.000 1.136 334 I CA 1.428 62.752 61.300 0.040 0.000 1.425 334 I CB -0.469 37.737 38.000 0.343 0.000 1.079 334 I HN 0.032 nan 8.210 nan 0.000 0.425 335 L N -0.156 120.954 121.223 -0.189 0.000 2.027 335 L HA -0.188 4.158 4.340 0.010 0.000 0.206 335 L C 2.525 179.199 176.870 -0.327 0.000 1.074 335 L CA 1.057 55.774 54.840 -0.205 0.000 0.745 335 L CB -0.709 41.261 42.059 -0.147 0.000 0.898 335 L HN 0.066 nan 8.230 nan 0.000 0.433 336 K N 0.231 120.322 120.400 -0.515 0.000 2.032 336 K HA -0.210 4.116 4.320 0.010 0.000 0.209 336 K C 2.107 178.429 176.600 -0.463 0.000 1.048 336 K CA 1.359 57.325 56.287 -0.535 0.000 0.927 336 K CB -0.289 31.773 32.500 -0.731 0.000 0.712 336 K HN 0.032 nan 8.250 nan 0.000 0.441 337 K N 1.026 121.064 120.400 -0.603 0.000 2.057 337 K HA -0.052 4.274 4.320 0.010 0.000 0.206 337 K C 1.998 178.475 176.600 -0.205 0.000 1.050 337 K CA 0.678 56.643 56.287 -0.538 0.000 0.935 337 K CB -0.540 31.335 32.500 -1.041 0.000 0.715 337 K HN -0.056 nan 8.250 nan 0.000 0.439 338 V N 0.861 120.641 119.914 -0.223 0.000 2.343 338 V HA -0.271 3.855 4.120 0.010 0.000 0.247 338 V C 2.253 178.223 176.094 -0.206 0.000 1.051 338 V CA 2.276 64.369 62.300 -0.345 0.000 1.036 338 V CB -0.306 31.114 31.823 -0.671 0.000 0.654 338 V HN 0.448 nan 8.190 nan 0.000 0.451 339 K N 0.139 120.415 120.400 -0.207 0.000 2.026 339 K HA -0.265 4.062 4.320 0.010 0.000 0.208 339 K C 2.220 178.714 176.600 -0.176 0.000 1.048 339 K CA 2.236 58.420 56.287 -0.172 0.000 0.929 339 K CB -0.454 31.945 32.500 -0.168 0.000 0.713 339 K HN 0.671 nan 8.250 nan 0.000 0.439 340 E N 0.325 120.407 120.200 -0.197 0.000 2.118 340 E HA -0.246 4.110 4.350 0.010 0.000 0.195 340 E C 1.553 178.024 176.600 -0.214 0.000 0.992 340 E CA 1.565 57.853 56.400 -0.187 0.000 0.804 340 E CB 0.068 29.650 29.700 -0.196 0.000 0.741 340 E HN 0.473 nan 8.360 nan 0.000 0.458 341 E N -1.427 118.617 120.200 -0.261 0.000 2.102 341 E HA -0.082 4.274 4.350 0.010 0.000 0.190 341 E C 0.900 177.053 176.600 -0.745 0.000 0.971 341 E CA 0.870 56.971 56.400 -0.500 0.000 0.821 341 E CB 0.250 29.636 29.700 -0.524 0.000 0.777 341 E HN 0.382 nan 8.360 nan 0.000 0.460 342 Y N -1.111 119.093 120.300 -0.160 0.000 2.540 342 Y HA 0.213 4.770 4.550 0.010 0.000 0.257 342 Y C 0.146 175.752 175.900 -0.490 0.000 1.090 342 Y CA -0.553 57.322 58.100 -0.376 0.000 1.242 342 Y CB 0.401 38.603 38.460 -0.429 0.000 1.325 342 Y HN -0.127 nan 8.280 nan 0.000 0.544 343 N N 1.557 120.140 118.700 -0.195 0.000 2.686 343 N HA -0.133 4.613 4.740 0.010 0.000 0.261 343 N C -2.863 172.560 175.510 -0.145 0.000 1.001 343 N CA 0.194 53.150 53.050 -0.158 0.000 0.764 343 N CB -0.317 38.093 38.487 -0.129 0.000 0.898 343 N HN 0.171 nan 8.380 nan 0.000 0.544 344 P HA 0.156 nan 4.420 nan 0.000 0.272 344 P C -1.753 175.590 177.300 0.072 0.000 1.223 344 P CA -1.088 62.034 63.100 0.038 0.000 0.784 344 P CB 0.603 32.396 31.700 0.154 0.000 0.923 345 P HA -0.054 nan 4.420 nan 0.000 0.217 345 P C 0.093 177.454 177.300 0.101 0.000 1.150 345 P CA 1.488 64.650 63.100 0.105 0.000 0.832 345 P CB 0.544 32.324 31.700 0.134 0.000 0.787 346 E N -1.080 119.217 120.200 0.161 0.000 2.317 346 E HA 0.512 4.868 4.350 0.010 0.000 0.270 346 E C -1.278 175.428 176.600 0.176 0.000 0.885 346 E CA -0.967 55.513 56.400 0.133 0.000 0.760 346 E CB 3.011 32.835 29.700 0.207 0.000 1.227 346 E HN -0.295 nan 8.360 nan 0.000 0.434 347 V N 2.172 122.105 119.914 0.031 0.000 2.789 347 V HA 0.457 4.583 4.120 0.010 0.000 0.311 347 V C -1.420 174.625 176.094 -0.081 0.000 1.073 347 V CA -0.863 61.495 62.300 0.098 0.000 0.921 347 V CB 1.308 33.164 31.823 0.054 0.000 1.009 347 V HN 0.583 nan 8.190 nan 0.000 0.426 348 Y N 2.591 122.967 120.300 0.128 0.000 2.462 348 Y HA 0.571 5.127 4.550 0.010 0.000 0.346 348 Y C 0.027 176.006 175.900 0.132 0.000 0.976 348 Y CA -1.127 57.017 58.100 0.074 0.000 1.044 348 Y CB 1.836 40.282 38.460 -0.023 0.000 1.230 348 Y HN 0.346 nan 8.280 nan 0.000 0.455 349 I N 3.128 123.887 120.570 0.315 0.000 2.347 349 I HA 0.041 4.217 4.170 0.010 0.000 0.294 349 I C 1.107 177.368 176.117 0.239 0.000 1.090 349 I CA 0.141 61.605 61.300 0.274 0.000 1.314 349 I CB 0.351 38.561 38.000 0.349 0.000 1.423 349 I HN 0.814 nan 8.210 nan 0.000 0.503 350 T N 2.292 116.931 114.554 0.142 0.000 3.081 350 T HA 0.224 4.580 4.350 0.010 0.000 0.255 350 T C 0.524 175.236 174.700 0.020 0.000 1.113 350 T CA 0.154 62.229 62.100 -0.042 0.000 1.082 350 T CB 0.292 69.078 68.868 -0.137 0.000 0.939 350 T HN 0.578 nan 8.240 nan 0.000 0.506 351 E N 0.730 120.967 120.200 0.062 0.000 2.381 351 E HA 0.414 4.770 4.350 0.010 0.000 0.286 351 E C -1.538 174.986 176.600 -0.127 0.000 0.960 351 E CA -0.728 55.717 56.400 0.075 0.000 0.793 351 E CB 1.764 31.555 29.700 0.153 0.000 1.225 351 E HN 0.212 nan 8.360 nan 0.000 0.420 352 N N 1.716 120.314 118.700 -0.169 0.000 2.452 352 N HA 0.587 5.333 4.740 0.010 0.000 0.277 352 N C -1.263 174.264 175.510 0.028 0.000 1.078 352 N CA -0.184 52.734 53.050 -0.219 0.000 0.947 352 N CB 2.188 40.730 38.487 0.091 0.000 1.655 352 N HN 0.665 nan 8.380 nan 0.000 0.490 353 G N 0.737 109.579 108.800 0.071 0.000 2.320 353 G HA2 0.686 4.652 3.960 0.010 0.000 0.296 353 G HA3 0.686 4.652 3.960 0.010 0.000 0.296 353 G C -2.157 172.777 174.900 0.057 0.000 1.306 353 G CA -0.042 45.203 45.100 0.242 0.000 0.836 353 G HN 0.724 nan 8.290 nan 0.000 0.517 354 A N -1.321 121.457 122.820 -0.069 0.000 2.547 354 A HA 0.980 5.306 4.320 0.010 0.000 0.297 354 A C -0.266 176.772 177.584 -0.909 0.000 1.056 354 A CA 0.275 51.945 52.037 -0.612 0.000 0.688 354 A CB 1.424 19.764 19.000 -1.101 0.000 1.282 354 A HN 2.437 nan 8.150 nan 0.000 0.400 355 A N 1.327 123.257 122.820 -1.483 0.000 2.274 355 A HA 0.816 5.143 4.320 0.010 0.000 0.309 355 A C -0.984 175.947 177.584 -1.089 0.000 1.226 355 A CA -0.091 51.120 52.037 -1.377 0.000 0.853 355 A CB -0.197 17.883 19.000 -1.533 0.000 1.146 355 A HN 0.757 nan 8.150 nan 0.000 0.518 356 F N 0.026 119.784 119.950 -0.319 0.000 2.620 356 F HA 0.339 4.876 4.527 0.017 0.000 0.320 356 F C -0.008 175.720 175.800 -0.119 0.000 1.069 356 F CA -0.874 57.019 58.000 -0.179 0.000 0.953 356 F CB 1.758 40.691 39.000 -0.113 0.000 1.322 356 F HN 0.484 nan 8.300 nan 0.000 0.479 357 D N 1.895 122.385 120.400 0.151 0.000 2.551 357 D HA 0.069 4.715 4.640 0.010 0.000 0.223 357 D C -0.704 175.657 176.300 0.101 0.000 1.144 357 D CA 0.131 54.181 54.000 0.084 0.000 1.025 357 D CB -0.140 40.698 40.800 0.063 0.000 1.085 357 D HN 0.351 nan 8.370 nan 0.000 0.506 358 D N 0.692 121.167 120.400 0.126 0.000 2.424 358 D HA 0.110 4.756 4.640 0.010 0.000 0.244 358 D C 0.278 176.654 176.300 0.127 0.000 1.134 358 D CA 0.119 54.202 54.000 0.138 0.000 0.881 358 D CB 2.205 43.137 40.800 0.220 0.000 1.191 358 D HN -0.020 nan 8.370 nan 0.000 0.445 359 V N 2.427 122.348 119.914 0.012 0.000 2.638 359 V HA 0.117 4.243 4.120 0.010 0.000 0.306 359 V C 0.040 176.014 176.094 -0.199 0.000 1.052 359 V CA -0.915 61.349 62.300 -0.059 0.000 0.885 359 V CB 2.403 34.215 31.823 -0.019 0.000 0.999 359 V HN 0.264 nan 8.190 nan 0.000 0.424 360 V N 4.535 124.258 119.914 -0.318 0.000 2.415 360 V HA 0.193 4.319 4.120 0.010 0.000 0.267 360 V C 0.814 176.803 176.094 -0.176 0.000 1.042 360 V CA 0.166 62.261 62.300 -0.342 0.000 1.000 360 V CB 0.937 32.503 31.823 -0.429 0.000 1.015 360 V HN 0.971 nan 8.190 nan 0.000 0.478 361 S N 3.721 119.337 115.700 -0.142 0.000 2.580 361 S HA 0.054 4.530 4.470 0.010 0.000 0.266 361 S C 1.339 175.911 174.600 -0.046 0.000 1.354 361 S CA -0.477 57.696 58.200 -0.045 0.000 1.008 361 S CB 0.570 63.803 63.200 0.054 0.000 0.898 361 S HN 0.848 nan 8.310 nan 0.000 0.555 362 E N 0.833 121.026 120.200 -0.013 0.000 2.265 362 E HA -0.180 4.177 4.350 0.010 0.000 0.196 362 E C 1.042 177.636 176.600 -0.010 0.000 0.996 362 E CA 1.065 57.456 56.400 -0.014 0.000 0.832 362 E CB -0.123 29.574 29.700 -0.005 0.000 0.756 362 E HN 0.650 nan 8.360 nan 0.000 0.491 363 D N -0.581 119.826 120.400 0.010 0.000 2.363 363 D HA -0.030 4.616 4.640 0.010 0.000 0.226 363 D C 1.294 177.583 176.300 -0.017 0.000 1.020 363 D CA 0.827 54.838 54.000 0.018 0.000 0.892 363 D CB -0.040 40.808 40.800 0.081 0.000 0.900 363 D HN 0.191 nan 8.370 nan 0.000 0.531 364 G N -0.028 108.738 108.800 -0.056 0.000 2.159 364 G HA2 -0.312 3.654 3.960 0.010 0.000 0.256 364 G HA3 -0.312 3.654 3.960 0.010 0.000 0.256 364 G C 0.214 175.038 174.900 -0.126 0.000 0.977 364 G CA 0.089 45.139 45.100 -0.083 0.000 0.652 364 G HN 0.525 nan 8.290 nan 0.000 0.531 365 R N -0.957 119.430 120.500 -0.188 0.000 2.787 365 R HA 0.687 5.033 4.340 0.010 0.000 0.271 365 R C -0.601 175.411 176.300 -0.479 0.000 0.993 365 R CA -0.856 55.059 56.100 -0.308 0.000 0.993 365 R CB 2.252 32.350 30.300 -0.337 0.000 1.155 365 R HN 0.085 nan 8.270 nan 0.000 0.486 366 V N 2.770 122.436 119.914 -0.414 0.000 2.313 366 V HA 0.168 4.294 4.120 0.010 0.000 0.278 366 V C -0.266 175.670 176.094 -0.263 0.000 1.017 366 V CA -0.716 61.389 62.300 -0.325 0.000 0.823 366 V CB 0.946 32.647 31.823 -0.204 0.000 1.010 366 V HN 0.687 nan 8.190 nan 0.000 0.443 367 H N 3.981 123.032 119.070 -0.030 0.000 2.640 367 H HA 0.155 4.717 4.556 0.011 0.000 0.220 367 H C 0.196 175.495 175.328 -0.050 0.000 1.852 367 H CA -0.506 55.527 56.048 -0.025 0.000 1.275 367 H CB -0.016 29.728 29.762 -0.030 0.000 1.675 367 H HN 0.760 nan 8.280 nan 0.000 0.523 368 D N 0.476 120.894 120.400 0.029 0.000 2.688 368 D HA -0.054 4.592 4.640 0.010 0.000 0.228 368 D C 1.287 177.525 176.300 -0.103 0.000 1.116 368 D CA -0.332 53.643 54.000 -0.041 0.000 1.023 368 D CB 0.565 41.362 40.800 -0.005 0.000 1.100 368 D HN 0.177 nan 8.370 nan 0.000 0.487 369 Q N 1.993 121.726 119.800 -0.112 0.000 2.124 369 Q HA -0.241 4.105 4.340 0.010 0.000 0.202 369 Q C 1.319 177.175 176.000 -0.240 0.000 0.977 369 Q CA 1.903 57.615 55.803 -0.151 0.000 0.850 369 Q CB -0.210 28.461 28.738 -0.112 0.000 0.901 369 Q HN 0.501 nan 8.270 nan 0.000 0.429 370 N N -0.012 118.459 118.700 -0.382 0.000 2.094 370 N HA -0.257 4.489 4.740 0.010 0.000 0.191 370 N C 1.612 176.816 175.510 -0.511 0.000 1.023 370 N CA 1.916 54.569 53.050 -0.662 0.000 0.857 370 N CB -0.645 37.031 38.487 -1.353 0.000 1.013 370 N HN 0.310 nan 8.380 nan 0.000 0.426 371 R N 0.333 120.633 120.500 -0.334 0.000 2.090 371 R HA 0.149 4.495 4.340 0.010 0.000 0.228 371 R C 2.129 178.432 176.300 0.006 0.000 1.110 371 R CA 0.766 56.924 56.100 0.097 0.000 0.973 371 R CB -0.207 30.195 30.300 0.169 0.000 0.869 371 R HN 0.254 nan 8.270 nan 0.000 0.440 372 I N 1.248 121.692 120.570 -0.211 0.000 2.163 372 I HA -0.308 3.868 4.170 0.010 0.000 0.243 372 I C 1.600 177.419 176.117 -0.498 0.000 1.085 372 I CA 1.451 62.400 61.300 -0.585 0.000 1.347 372 I CB -0.373 37.217 38.000 -0.683 0.000 1.044 372 I HN 0.195 nan 8.210 nan 0.000 0.408 373 D N 0.000 120.261 120.400 -0.232 0.000 2.123 373 D HA -0.239 4.407 4.640 0.010 0.000 0.196 373 D C 1.914 178.256 176.300 0.071 0.000 0.992 373 D CA 1.384 55.329 54.000 -0.092 0.000 0.833 373 D CB -0.445 40.324 40.800 -0.051 0.000 0.954 373 D HN 0.368 nan 8.370 nan 0.000 0.455 374 Y N 1.383 121.735 120.300 0.087 0.000 2.114 374 Y HA -0.163 4.396 4.550 0.015 0.000 0.284 374 Y C 2.212 178.341 175.900 0.381 0.000 1.143 374 Y CA 1.405 59.691 58.100 0.310 0.000 1.135 374 Y CB -0.461 38.238 38.460 0.398 0.000 0.980 374 Y HN -0.095 nan 8.280 nan 0.000 0.499 375 L N 0.257 121.762 121.223 0.471 0.000 2.017 375 L HA -0.233 4.113 4.340 0.010 0.000 0.208 375 L C 2.591 179.699 176.870 0.397 0.000 1.073 375 L CA 2.008 57.132 54.840 0.472 0.000 0.745 375 L CB -0.737 41.564 42.059 0.403 0.000 0.894 375 L HN 0.145 nan 8.230 nan 0.000 0.432 376 K N 0.570 121.065 120.400 0.158 0.000 2.020 376 K HA -0.246 4.080 4.320 0.010 0.000 0.212 376 K C 2.151 178.886 176.600 0.226 0.000 1.050 376 K CA 1.719 58.187 56.287 0.302 0.000 0.929 376 K CB -0.209 32.378 32.500 0.145 0.000 0.714 376 K HN 0.262 nan 8.250 nan 0.000 0.443 377 A N 0.480 123.373 122.820 0.121 0.000 1.908 377 A HA -0.211 4.116 4.320 0.010 0.000 0.218 377 A C 1.804 179.384 177.584 -0.007 0.000 1.181 377 A CA 2.020 54.066 52.037 0.016 0.000 0.627 377 A CB -0.932 18.014 19.000 -0.091 0.000 0.818 377 A HN 0.548 nan 8.150 nan 0.000 0.445 378 H N -0.641 118.481 119.070 0.087 0.000 2.395 378 H HA 0.106 4.669 4.556 0.012 0.000 0.299 378 H C 1.917 177.374 175.328 0.216 0.000 1.070 378 H CA 1.480 57.618 56.048 0.151 0.000 1.356 378 H CB -0.177 29.701 29.762 0.193 0.000 1.401 378 H HN 0.447 nan 8.280 nan 0.000 0.524 379 I N 0.019 120.781 120.570 0.320 0.000 2.208 379 I HA -0.223 3.953 4.170 0.010 0.000 0.245 379 I C 2.682 179.036 176.117 0.396 0.000 1.097 379 I CA 1.350 62.800 61.300 0.250 0.000 1.363 379 I CB -0.545 37.592 38.000 0.228 0.000 1.051 379 I HN 0.383 nan 8.210 nan 0.000 0.413 380 G N 0.010 108.986 108.800 0.294 0.000 2.442 380 G HA2 -0.232 3.734 3.960 0.010 0.000 0.219 380 G HA3 -0.232 3.734 3.960 0.010 0.000 0.219 380 G C 1.589 176.653 174.900 0.273 0.000 1.141 380 G CA 0.416 45.664 45.100 0.247 0.000 0.763 380 G HN 0.299 nan 8.290 nan 0.000 0.554 381 Q N 0.174 120.096 119.800 0.203 0.000 2.230 381 Q HA 0.133 4.480 4.340 0.010 0.000 0.202 381 Q C 2.792 178.947 176.000 0.258 0.000 0.963 381 Q CA 1.099 57.008 55.803 0.177 0.000 0.866 381 Q CB -0.229 28.562 28.738 0.088 0.000 0.931 381 Q HN 0.493 nan 8.270 nan 0.000 0.452 382 A N -0.708 122.288 122.820 0.294 0.000 1.935 382 A HA -0.109 4.217 4.320 0.010 0.000 0.214 382 A C 1.817 179.508 177.584 0.179 0.000 1.178 382 A CA 0.557 52.765 52.037 0.286 0.000 0.640 382 A CB -0.853 18.383 19.000 0.395 0.000 0.825 382 A HN 0.473 nan 8.150 nan 0.000 0.447 383 W N 1.320 122.602 121.300 -0.031 0.000 2.318 383 W HA -0.248 4.418 4.660 0.009 0.000 0.313 383 W C 2.165 178.537 176.519 -0.245 0.000 1.221 383 W CA 2.444 59.515 57.345 -0.457 0.000 1.266 383 W CB -0.046 29.162 29.460 -0.420 0.000 1.150 383 W HN 0.288 nan 8.180 nan 0.000 0.496 384 K N -0.033 120.374 120.400 0.011 0.000 2.032 384 K HA -0.201 4.125 4.320 0.010 0.000 0.209 384 K C 2.190 178.740 176.600 -0.084 0.000 1.048 384 K CA 1.845 58.079 56.287 -0.089 0.000 0.927 384 K CB -0.595 31.958 32.500 0.088 0.000 0.712 384 K HN 0.145 nan 8.250 nan 0.000 0.441 385 A N 1.186 124.044 122.820 0.063 0.000 1.940 385 A HA -0.144 4.182 4.320 0.010 0.000 0.219 385 A C 2.054 179.533 177.584 -0.176 0.000 1.176 385 A CA 1.468 53.473 52.037 -0.054 0.000 0.631 385 A CB -0.548 18.400 19.000 -0.087 0.000 0.814 385 A HN 0.365 nan 8.150 nan 0.000 0.446 386 I N -0.471 119.941 120.570 -0.264 0.000 2.252 386 I HA -0.248 3.928 4.170 0.010 0.000 0.245 386 I C 2.516 178.392 176.117 -0.402 0.000 1.102 386 I CA 1.027 62.128 61.300 -0.331 0.000 1.385 386 I CB -0.322 37.415 38.000 -0.437 0.000 1.064 386 I HN 0.308 nan 8.210 nan 0.000 0.414 387 Q N 0.992 120.443 119.800 -0.582 0.000 2.124 387 Q HA -0.187 4.160 4.340 0.010 0.000 0.202 387 Q C 1.457 177.284 176.000 -0.287 0.000 0.977 387 Q CA 1.384 56.871 55.803 -0.527 0.000 0.850 387 Q CB -0.484 27.806 28.738 -0.747 0.000 0.901 387 Q HN 0.616 nan 8.270 nan 0.000 0.429 388 E N -0.504 119.567 120.200 -0.215 0.000 2.403 388 E HA 0.240 4.596 4.350 0.010 0.000 0.187 388 E C 0.506 177.026 176.600 -0.133 0.000 1.073 388 E CA 0.317 56.640 56.400 -0.129 0.000 0.888 388 E CB 0.196 29.864 29.700 -0.054 0.000 1.035 388 E HN 0.471 nan 8.360 nan 0.000 0.471 389 G N 0.799 109.508 108.800 -0.152 0.000 2.179 389 G HA2 -0.260 3.706 3.960 0.010 0.000 0.220 389 G HA3 -0.260 3.706 3.960 0.010 0.000 0.220 389 G C 0.407 175.235 174.900 -0.120 0.000 0.990 389 G CA -0.138 44.887 45.100 -0.125 0.000 0.646 389 G HN 0.177 nan 8.290 nan 0.000 0.517 390 V N 2.873 122.705 119.914 -0.137 0.000 2.485 390 V HA 0.297 4.423 4.120 0.010 0.000 0.287 390 V C -0.743 175.299 176.094 -0.086 0.000 1.022 390 V CA -0.259 61.970 62.300 -0.120 0.000 1.067 390 V CB 1.082 32.822 31.823 -0.138 0.000 0.967 390 V HN 0.257 nan 8.190 nan 0.000 0.479 391 P HA 0.077 nan 4.420 nan 0.000 0.238 391 P C -0.316 176.945 177.300 -0.064 0.000 1.714 391 P CA -0.316 62.754 63.100 -0.051 0.000 0.908 391 P CB 0.065 31.746 31.700 -0.033 0.000 1.893 392 L N 1.426 122.629 121.223 -0.034 0.000 2.433 392 L HA 0.101 4.447 4.340 0.010 0.000 0.275 392 L C 1.177 178.027 176.870 -0.033 0.000 1.128 392 L CA 0.716 55.548 54.840 -0.012 0.000 0.875 392 L CB 0.409 42.553 42.059 0.142 0.000 1.171 392 L HN -0.134 nan 8.230 nan 0.000 0.463 393 K N 3.951 124.075 120.400 -0.461 0.000 2.353 393 K HA 0.472 4.798 4.320 0.010 0.000 0.195 393 K C 0.447 176.467 176.600 -0.968 0.000 1.031 393 K CA 0.494 56.412 56.287 -0.615 0.000 1.079 393 K CB 0.831 32.852 32.500 -0.798 0.000 0.857 393 K HN 0.753 nan 8.250 nan 0.000 0.535 394 G N 0.318 108.477 108.800 -1.068 0.000 2.547 394 G HA2 0.388 4.354 3.960 0.010 0.000 0.291 394 G HA3 0.388 4.354 3.960 0.010 0.000 0.291 394 G C -2.353 172.296 174.900 -0.419 0.000 1.471 394 G CA -0.665 43.778 45.100 -1.095 0.000 0.798 394 G HN 0.011 nan 8.290 nan 0.000 0.504 395 Y N 0.020 119.980 120.300 -0.568 0.000 2.441 395 Y HA 0.745 5.302 4.550 0.011 0.000 0.334 395 Y C -2.061 173.785 175.900 -0.091 0.000 1.061 395 Y CA -1.587 56.482 58.100 -0.051 0.000 1.032 395 Y CB 1.722 40.264 38.460 0.137 0.000 1.266 395 Y HN 0.465 nan 8.280 nan 0.000 0.441 396 F N 5.520 125.222 119.950 -0.413 0.000 2.477 396 F HA 0.526 5.059 4.527 0.010 0.000 0.335 396 F C -0.540 175.044 175.800 -0.360 0.000 1.130 396 F CA -1.197 56.664 58.000 -0.233 0.000 0.948 396 F CB 1.738 40.653 39.000 -0.142 0.000 1.154 396 F HN 0.231 nan 8.300 nan 0.000 0.439 397 V N 3.788 123.656 119.914 -0.076 0.000 2.479 397 V HA -0.083 4.043 4.120 0.010 0.000 0.281 397 V C -0.211 175.944 176.094 0.101 0.000 1.031 397 V CA -0.533 61.727 62.300 -0.067 0.000 1.038 397 V CB 0.455 32.130 31.823 -0.248 0.000 0.981 397 V HN 0.737 nan 8.190 nan 0.000 0.478 398 W N 6.027 127.343 121.300 0.028 0.000 2.342 398 W HA 0.550 5.210 4.660 -0.001 0.000 0.310 398 W C -0.045 176.572 176.519 0.164 0.000 1.128 398 W CA -0.019 57.381 57.345 0.091 0.000 1.322 398 W CB 1.455 30.994 29.460 0.132 0.000 1.251 398 W HN 0.620 nan 8.180 nan 0.000 0.439 399 S N 4.406 119.928 115.700 -0.297 0.000 2.627 399 S HA 0.273 4.750 4.470 0.010 0.000 0.283 399 S C 0.440 174.850 174.600 -0.317 0.000 1.127 399 S CA -0.730 57.032 58.200 -0.729 0.000 0.863 399 S CB 1.495 63.830 63.200 -1.441 0.000 1.121 399 S HN 0.518 nan 8.310 nan 0.000 0.479 400 L N 2.957 124.031 121.223 -0.248 0.000 1.997 400 L HA 0.167 4.514 4.340 0.010 0.000 0.216 400 L C -0.010 176.773 176.870 -0.146 0.000 1.074 400 L CA 2.105 56.865 54.840 -0.133 0.000 0.763 400 L CB -0.504 41.497 42.059 -0.097 0.000 0.890 400 L HN 0.664 nan 8.230 nan 0.000 0.434 401 L N -0.506 120.599 121.223 -0.195 0.000 2.341 401 L HA 0.370 4.716 4.340 0.010 0.000 0.267 401 L C -0.526 176.267 176.870 -0.127 0.000 1.009 401 L CA -1.244 53.511 54.840 -0.142 0.000 0.819 401 L CB 1.229 43.222 42.059 -0.110 0.000 1.323 401 L HN -0.126 nan 8.230 nan 0.000 0.425 402 D N 1.953 122.298 120.400 -0.092 0.000 2.488 402 D HA 0.181 4.827 4.640 0.010 0.000 0.238 402 D C -0.473 175.890 176.300 0.105 0.000 1.138 402 D CA 0.555 54.544 54.000 -0.019 0.000 0.873 402 D CB 0.562 41.265 40.800 -0.161 0.000 1.183 402 D HN 0.640 nan 8.370 nan 0.000 0.458 403 N N -0.306 118.505 118.700 0.186 0.000 3.344 403 N HA 0.273 5.019 4.740 0.010 0.000 0.296 403 N C -1.366 174.221 175.510 0.128 0.000 1.571 403 N CA -0.939 52.234 53.050 0.204 0.000 0.844 403 N CB 0.222 38.716 38.487 0.011 0.000 1.718 403 N HN 0.221 nan 8.380 nan 0.000 0.589 404 F N 0.769 120.567 119.950 -0.254 0.000 2.487 404 F HA 0.290 4.862 4.527 0.074 0.000 0.364 404 F C 0.606 175.991 175.800 -0.691 0.000 1.126 404 F CA -0.322 57.228 58.000 -0.750 0.000 1.135 404 F CB 0.554 39.087 39.000 -0.780 0.000 1.127 404 F HN 0.642 nan 8.300 nan 0.000 0.559 405 E N 7.523 127.203 120.200 -0.867 0.000 2.325 405 E HA 0.190 4.547 4.350 0.010 0.000 0.295 405 E C -0.264 175.944 176.600 -0.654 0.000 1.461 405 E CA -0.174 55.860 56.400 -0.610 0.000 1.698 405 E CB -0.485 29.131 29.700 -0.139 0.000 1.496 405 E HN 0.757 nan 8.360 nan 0.000 0.474 406 W N 0.780 121.529 121.300 -0.918 0.000 2.152 406 W HA -0.469 4.182 4.660 -0.015 0.000 0.285 406 W C 1.726 178.028 176.519 -0.363 0.000 1.275 406 W CA 0.795 57.728 57.345 -0.686 0.000 1.220 406 W CB -1.644 27.598 29.460 -0.363 0.000 0.889 406 W HN 0.316 nan 8.180 nan 0.000 0.529 407 A N 0.207 123.295 122.820 0.445 0.000 2.172 407 A HA -0.089 4.237 4.320 0.010 0.000 0.216 407 A C 1.550 179.217 177.584 0.139 0.000 1.154 407 A CA 1.775 54.061 52.037 0.416 0.000 0.701 407 A CB -0.548 18.786 19.000 0.557 0.000 0.789 407 A HN 0.462 nan 8.150 nan 0.000 0.465 408 E N -0.460 119.745 120.200 0.008 0.000 2.435 408 E HA 0.196 4.552 4.350 0.010 0.000 0.195 408 E C 1.486 177.960 176.600 -0.211 0.000 1.029 408 E CA 0.584 56.942 56.400 -0.070 0.000 0.865 408 E CB -0.418 29.251 29.700 -0.052 0.000 0.833 408 E HN 0.629 nan 8.360 nan 0.000 0.510 409 G N 1.388 109.895 108.800 -0.488 0.000 2.574 409 G HA2 -0.355 3.611 3.960 0.010 0.000 0.282 409 G HA3 -0.355 3.611 3.960 0.010 0.000 0.282 409 G C 0.349 174.856 174.900 -0.654 0.000 1.257 409 G CA 0.440 45.133 45.100 -0.677 0.000 0.956 409 G HN 0.311 nan 8.290 nan 0.000 0.560 410 Y N 1.723 121.927 120.300 -0.160 0.000 2.529 410 Y HA 0.236 4.808 4.550 0.036 0.000 0.290 410 Y C 2.944 178.824 175.900 -0.034 0.000 1.177 410 Y CA 1.253 59.267 58.100 -0.144 0.000 1.305 410 Y CB -0.007 38.239 38.460 -0.356 0.000 1.047 410 Y HN 0.613 nan 8.280 nan 0.000 0.522 411 S N -0.934 114.782 115.700 0.027 0.000 2.481 411 S HA -0.003 4.473 4.470 0.010 0.000 0.231 411 S C 0.569 175.168 174.600 -0.002 0.000 0.996 411 S CA 0.258 58.476 58.200 0.030 0.000 0.942 411 S CB -0.019 63.181 63.200 0.001 0.000 0.768 411 S HN -0.016 nan 8.310 nan 0.000 0.520 412 K N 1.981 122.369 120.400 -0.020 0.000 2.307 412 K HA 0.420 4.746 4.320 0.010 0.000 0.263 412 K C -0.877 175.733 176.600 0.017 0.000 0.973 412 K CA -0.198 56.054 56.287 -0.057 0.000 0.846 412 K CB 1.626 34.084 32.500 -0.069 0.000 1.100 412 K HN 0.276 nan 8.250 nan 0.000 0.438 413 R N 2.623 123.078 120.500 -0.075 0.000 2.246 413 R HA 0.324 4.670 4.340 0.010 0.000 0.332 413 R C 0.112 176.349 176.300 -0.105 0.000 0.974 413 R CA -0.256 55.835 56.100 -0.015 0.000 0.837 413 R CB 0.470 30.757 30.300 -0.022 0.000 1.145 413 R HN 0.511 nan 8.270 nan 0.000 0.467 414 F N 0.301 120.254 119.950 0.005 0.000 2.678 414 F HA 0.226 4.748 4.527 -0.008 0.000 0.305 414 F C 1.652 177.432 175.800 -0.033 0.000 1.090 414 F CA -0.333 57.689 58.000 0.037 0.000 1.272 414 F CB 0.834 39.969 39.000 0.225 0.000 1.060 414 F HN 0.602 nan 8.300 nan 0.000 0.576 415 G N 1.058 109.906 108.800 0.080 0.000 2.594 415 G HA2 0.259 4.225 3.960 0.010 0.000 0.243 415 G HA3 0.259 4.225 3.960 0.010 0.000 0.243 415 G C 1.060 175.969 174.900 0.014 0.000 1.229 415 G CA -0.359 44.732 45.100 -0.015 0.000 0.843 415 G HN 0.428 nan 8.290 nan 0.000 0.578 416 I N -1.463 119.100 120.570 -0.012 0.000 3.728 416 I HA 0.294 4.470 4.170 0.010 0.000 0.307 416 I C -0.363 175.736 176.117 -0.031 0.000 1.276 416 I CA -0.058 61.244 61.300 0.004 0.000 1.285 416 I CB 0.132 38.142 38.000 0.018 0.000 1.038 416 I HN 0.000 nan 8.210 nan 0.000 0.445 417 V N 1.375 121.264 119.914 -0.042 0.000 2.487 417 V HA 0.286 4.412 4.120 0.010 0.000 0.298 417 V C -0.816 175.267 176.094 -0.018 0.000 1.028 417 V CA -0.697 61.576 62.300 -0.046 0.000 0.860 417 V CB 1.433 33.213 31.823 -0.073 0.000 0.991 417 V HN 0.195 nan 8.190 nan 0.000 0.427 418 Y N 4.830 125.061 120.300 -0.115 0.000 2.359 418 Y HA 0.492 5.051 4.550 0.016 0.000 0.330 418 Y C -0.095 175.698 175.900 -0.179 0.000 1.143 418 Y CA 0.080 58.101 58.100 -0.132 0.000 1.318 418 Y CB 1.216 39.604 38.460 -0.120 0.000 1.234 418 Y HN 0.411 nan 8.280 nan 0.000 0.522 419 V N 6.490 126.002 119.914 -0.671 0.000 2.378 419 V HA 0.149 4.275 4.120 0.010 0.000 0.288 419 V C -0.658 174.887 176.094 -0.916 0.000 1.016 419 V CA -1.042 60.883 62.300 -0.624 0.000 0.840 419 V CB 1.413 32.877 31.823 -0.598 0.000 0.994 419 V HN 0.703 nan 8.190 nan 0.000 0.431 420 D N 3.490 123.682 120.400 -0.347 0.000 2.365 420 D HA 0.173 4.820 4.640 0.010 0.000 0.237 420 D C 0.435 176.588 176.300 -0.245 0.000 1.190 420 D CA -0.074 53.820 54.000 -0.177 0.000 0.867 420 D CB 0.921 41.764 40.800 0.072 0.000 1.050 420 D HN 0.475 nan 8.370 nan 0.000 0.491 421 Y N 1.603 121.840 120.300 -0.106 0.000 2.421 421 Y HA -0.152 4.411 4.550 0.022 0.000 0.292 421 Y C 2.624 178.461 175.900 -0.106 0.000 1.136 421 Y CA 1.037 59.045 58.100 -0.152 0.000 1.255 421 Y CB -0.398 37.911 38.460 -0.252 0.000 0.991 421 Y HN 0.446 nan 8.280 nan 0.000 0.552 422 S N -1.519 114.217 115.700 0.061 0.000 2.428 422 S HA -0.119 4.357 4.470 0.010 0.000 0.230 422 S C 1.698 176.306 174.600 0.014 0.000 1.014 422 S CA 1.382 59.601 58.200 0.031 0.000 0.957 422 S CB -0.770 62.447 63.200 0.029 0.000 0.784 422 S HN 0.530 nan 8.310 nan 0.000 0.499 423 T N -3.775 110.782 114.554 0.004 0.000 2.975 423 T HA 0.266 4.622 4.350 0.010 0.000 0.261 423 T C 0.464 175.156 174.700 -0.013 0.000 0.984 423 T CA 0.089 62.186 62.100 -0.004 0.000 0.911 423 T CB 0.057 68.921 68.868 -0.006 0.000 1.127 423 T HN 0.122 nan 8.240 nan 0.000 0.514 424 Q N 0.235 120.022 119.800 -0.022 0.000 2.460 424 Q HA -0.160 4.186 4.340 0.010 0.000 0.248 424 Q C -0.003 175.970 176.000 -0.046 0.000 0.847 424 Q CA 0.881 56.664 55.803 -0.033 0.000 1.214 424 Q CB -1.794 26.941 28.738 -0.006 0.000 1.523 424 Q HN 0.766 nan 8.270 nan 0.000 0.602 425 K N 1.246 121.621 120.400 -0.041 0.000 2.412 425 K HA 0.215 4.541 4.320 0.010 0.000 0.281 425 K C -0.144 176.439 176.600 -0.029 0.000 1.027 425 K CA -0.025 56.245 56.287 -0.028 0.000 0.989 425 K CB 0.510 33.004 32.500 -0.010 0.000 0.935 425 K HN -0.087 nan 8.250 nan 0.000 0.475 426 R N 3.677 124.160 120.500 -0.028 0.000 2.312 426 R HA 0.427 4.773 4.340 0.010 0.000 0.311 426 R C -0.664 175.634 176.300 -0.002 0.000 1.004 426 R CA -0.225 55.861 56.100 -0.024 0.000 0.902 426 R CB 0.837 31.111 30.300 -0.043 0.000 1.073 426 R HN 0.527 nan 8.270 nan 0.000 0.457 427 I N 2.896 123.482 120.570 0.027 0.000 2.468 427 I HA 0.213 4.389 4.170 0.010 0.000 0.284 427 I C -0.565 175.531 176.117 -0.035 0.000 1.038 427 I CA -1.084 60.215 61.300 -0.001 0.000 1.083 427 I CB 2.008 39.990 38.000 -0.030 0.000 1.223 427 I HN 0.219 nan 8.210 nan 0.000 0.443 428 V N 6.984 126.833 119.914 -0.109 0.000 2.509 428 V HA -0.006 4.121 4.120 0.010 0.000 0.297 428 V C 0.711 176.637 176.094 -0.280 0.000 1.014 428 V CA -0.016 62.111 62.300 -0.288 0.000 1.127 428 V CB -0.374 31.081 31.823 -0.613 0.000 0.925 428 V HN 0.650 nan 8.190 nan 0.000 0.480 429 K N 3.425 123.710 120.400 -0.191 0.000 2.107 429 K HA 0.215 4.541 4.320 0.010 0.000 0.251 429 K C 0.577 177.146 176.600 -0.051 0.000 1.012 429 K CA -0.747 55.489 56.287 -0.086 0.000 0.920 429 K CB 0.585 33.080 32.500 -0.009 0.000 1.033 429 K HN 0.487 nan 8.250 nan 0.000 0.478 430 D N 0.721 121.171 120.400 0.083 0.000 2.133 430 D HA -0.195 4.451 4.640 0.010 0.000 0.195 430 D C 1.960 178.404 176.300 0.241 0.000 0.997 430 D CA 1.925 56.066 54.000 0.236 0.000 0.840 430 D CB -0.330 40.596 40.800 0.210 0.000 0.947 430 D HN 0.595 nan 8.370 nan 0.000 0.452 431 S N -0.129 115.661 115.700 0.151 0.000 2.370 431 S HA -0.136 4.340 4.470 0.010 0.000 0.226 431 S C 2.301 177.090 174.600 0.315 0.000 1.033 431 S CA 1.502 59.828 58.200 0.209 0.000 1.011 431 S CB -1.098 62.167 63.200 0.107 0.000 0.852 431 S HN 0.282 nan 8.310 nan 0.000 0.457 432 G N 0.299 109.174 108.800 0.125 0.000 2.440 432 G HA2 -0.145 3.821 3.960 0.010 0.000 0.218 432 G HA3 -0.145 3.821 3.960 0.010 0.000 0.218 432 G C 1.219 176.172 174.900 0.088 0.000 1.154 432 G CA 1.004 46.142 45.100 0.063 0.000 0.767 432 G HN 0.586 nan 8.290 nan 0.000 0.552 433 Y N -0.963 119.445 120.300 0.180 0.000 2.200 433 Y HA -0.027 4.530 4.550 0.012 0.000 0.290 433 Y C 2.466 178.457 175.900 0.151 0.000 1.137 433 Y CA 0.554 58.730 58.100 0.128 0.000 1.163 433 Y CB -0.831 37.690 38.460 0.101 0.000 0.988 433 Y HN 0.414 nan 8.280 nan 0.000 0.518 434 W N -0.515 120.906 121.300 0.202 0.000 2.338 434 W HA -0.328 4.338 4.660 0.011 0.000 0.304 434 W C 2.298 178.876 176.519 0.098 0.000 1.212 434 W CA 1.981 59.402 57.345 0.126 0.000 1.264 434 W CB -0.884 28.650 29.460 0.124 0.000 1.142 434 W HN 0.168 nan 8.180 nan 0.000 0.512 435 Y N 0.904 121.283 120.300 0.131 0.000 2.242 435 Y HA -0.179 4.379 4.550 0.013 0.000 0.291 435 Y C 2.809 178.527 175.900 -0.303 0.000 1.137 435 Y CA 2.044 60.043 58.100 -0.169 0.000 1.181 435 Y CB -1.146 37.411 38.460 0.163 0.000 0.989 435 Y HN 0.006 nan 8.280 nan 0.000 0.527 436 S N -0.039 115.567 115.700 -0.157 0.000 2.370 436 S HA -0.262 4.215 4.470 0.010 0.000 0.226 436 S C 2.130 176.524 174.600 -0.343 0.000 1.033 436 S CA 1.769 59.833 58.200 -0.228 0.000 1.011 436 S CB -0.718 62.468 63.200 -0.023 0.000 0.852 436 S HN 0.744 nan 8.310 nan 0.000 0.457 437 N N 0.088 118.588 118.700 -0.334 0.000 2.171 437 N HA -0.092 4.654 4.740 0.010 0.000 0.184 437 N C 1.742 176.923 175.510 -0.548 0.000 1.021 437 N CA 1.477 54.308 53.050 -0.364 0.000 0.854 437 N CB -0.093 38.221 38.487 -0.288 0.000 0.994 437 N HN 0.308 nan 8.380 nan 0.000 0.426 438 V N 1.132 120.551 119.914 -0.825 0.000 2.332 438 V HA -0.213 3.913 4.120 0.010 0.000 0.248 438 V C 2.440 177.864 176.094 -1.116 0.000 1.055 438 V CA 1.320 63.014 62.300 -1.009 0.000 1.038 438 V CB -0.438 30.609 31.823 -1.293 0.000 0.651 438 V HN 0.168 nan 8.190 nan 0.000 0.450 439 V N -0.338 118.892 119.914 -1.140 0.000 2.323 439 V HA -0.252 3.874 4.120 0.010 0.000 0.244 439 V C 2.412 178.204 176.094 -0.503 0.000 1.041 439 V CA 2.214 63.890 62.300 -1.040 0.000 1.025 439 V CB -0.697 30.678 31.823 -0.747 0.000 0.656 439 V HN 0.527 nan 8.190 nan 0.000 0.451 440 K N 0.511 120.687 120.400 -0.374 0.000 2.044 440 K HA -0.254 4.073 4.320 0.010 0.000 0.210 440 K C 1.770 178.262 176.600 -0.180 0.000 1.049 440 K CA 2.140 58.298 56.287 -0.214 0.000 0.927 440 K CB -0.207 32.185 32.500 -0.180 0.000 0.713 440 K HN 0.413 nan 8.250 nan 0.000 0.443 441 N N 1.312 119.866 118.700 -0.244 0.000 2.521 441 N HA -0.108 4.638 4.740 0.010 0.000 0.188 441 N C -0.105 175.339 175.510 -0.110 0.000 1.146 441 N CA 0.483 53.429 53.050 -0.173 0.000 0.893 441 N CB -0.433 37.930 38.487 -0.207 0.000 0.975 441 N HN 0.273 nan 8.380 nan 0.000 0.451 442 N N 0.021 118.644 118.700 -0.129 0.000 2.716 442 N HA -0.192 4.555 4.740 0.010 0.000 0.250 442 N C 0.039 175.666 175.510 0.195 0.000 1.033 442 N CA 1.143 54.268 53.050 0.125 0.000 0.727 442 N CB -1.072 37.574 38.487 0.263 0.000 0.950 442 N HN 0.535 nan 8.380 nan 0.000 0.541 443 G N -2.161 106.569 108.800 -0.116 0.000 2.350 443 G HA2 0.252 4.218 3.960 0.010 0.000 0.282 443 G HA3 0.252 4.218 3.960 0.010 0.000 0.282 443 G C -1.137 173.660 174.900 -0.172 0.000 1.314 443 G CA -0.459 44.665 45.100 0.041 0.000 0.915 443 G HN 0.279 nan 8.290 nan 0.000 0.499 444 L N 0.608 121.782 121.223 -0.083 0.000 2.400 444 L HA 0.835 5.181 4.340 0.010 0.000 0.264 444 L C 0.638 177.421 176.870 -0.144 0.000 1.061 444 L CA -0.761 54.002 54.840 -0.129 0.000 0.799 444 L CB 1.630 43.665 42.059 -0.040 0.000 1.240 444 L HN 0.976 nan 8.230 nan 0.000 0.461 445 E N 0.000 120.139 120.200 -0.102 0.000 2.725 445 E HA 0.000 4.356 4.350 0.010 0.000 0.291 445 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 445 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440