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 1aog_1_B DATA FIRST_RESID 5 DATA SEQUENCE IFDLVVIGAG SGGLEAAWNA ATLYKKRVAV IDVQMVHGPP FFSALGGTcV DATA SEQUENCE NVGcVPKKLM VTGAQYMEHL RESAGFGWEF DRTTLRAEWK NLIAVKDEAV DATA SEQUENCE LNINKSYDEM FRDTEGLEFF LGWGSLESKN VVNVRESADP ASAVKERLET DATA SEQUENCE EHILLASGSW PHMPNIPGIE HCISSNEAFY LPEPPRRVLT VGGGFISVEF DATA SEQUENCE AGIFNAYKPK DGQVTLCYRG EMILRGFDHT LREELTKQLT ANGIQILTKE DATA SEQUENCE NPAKVELNAD GSKSVTFESG KKMDFDLVMM AIGRSPRTKD LQLQNAGVMI DATA SEQUENCE KNGGVQVDEY SRTNVSNIYA IGDVTNRVML TPVAINEAAA LVDTVFGTTP DATA SEQUENCE RKTDHTRVAS AVFSIPPIGT CGLIEEVASK RYEVVAVYLS SFTPLMHKVS DATA SEQUENCE GSKYKTFVAK IITNHSDGTV LGVHLLGDNA PEIIQGIGIC LKLNAKISDF DATA SEQUENCE YNTIGVHPTS AEELCSMRTP SYYYVKGEKM EKP 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 175.916 176.117 -0.335 0.000 1.063 5 I CA 0.000 61.186 61.300 -0.190 0.000 1.566 5 I CB 0.000 37.866 38.000 -0.223 0.000 1.214 6 F N 2.193 122.172 119.950 0.048 0.000 2.588 6 F HA 0.520 5.048 4.527 0.002 0.000 0.314 6 F C 0.514 176.365 175.800 0.085 0.000 1.069 6 F CA -0.422 57.624 58.000 0.076 0.000 0.931 6 F CB 1.944 41.002 39.000 0.097 0.000 1.260 6 F HN -0.170 nan 8.300 nan 0.000 0.465 7 D N 0.560 121.179 120.400 0.365 0.000 2.324 7 D HA 0.164 4.805 4.640 0.002 0.000 0.212 7 D C -0.737 175.826 176.300 0.439 0.000 0.984 7 D CA 0.760 54.943 54.000 0.304 0.000 0.885 7 D CB 0.672 41.569 40.800 0.162 0.000 0.996 7 D HN 0.121 nan 8.370 nan 0.000 0.505 8 L N 0.531 121.976 121.223 0.370 0.000 2.464 8 L HA 0.502 4.843 4.340 0.002 0.000 0.266 8 L C -1.768 175.216 176.870 0.191 0.000 0.965 8 L CA -0.829 54.236 54.840 0.376 0.000 0.833 8 L CB 2.195 44.515 42.059 0.435 0.000 1.296 8 L HN -0.288 nan 8.230 nan 0.000 0.405 9 V N 5.184 125.190 119.914 0.152 0.000 2.540 9 V HA 0.613 4.735 4.120 0.002 0.000 0.302 9 V C -0.703 175.443 176.094 0.087 0.000 1.035 9 V CA -0.655 61.665 62.300 0.033 0.000 0.873 9 V CB 2.103 33.922 31.823 -0.007 0.000 0.992 9 V HN 0.518 nan 8.190 nan 0.000 0.428 10 V N 6.300 126.257 119.914 0.073 0.000 2.384 10 V HA 0.479 4.600 4.120 0.002 0.000 0.287 10 V C -0.094 176.034 176.094 0.056 0.000 1.020 10 V CA -0.432 61.927 62.300 0.098 0.000 0.850 10 V CB 1.695 33.598 31.823 0.132 0.000 0.987 10 V HN 0.673 nan 8.190 nan 0.000 0.436 11 I N 4.840 125.438 120.570 0.047 0.000 2.291 11 I HA 0.660 4.831 4.170 0.002 0.000 0.292 11 I C 0.765 176.898 176.117 0.028 0.000 1.064 11 I CA 0.149 61.459 61.300 0.016 0.000 1.269 11 I CB 0.908 38.914 38.000 0.011 0.000 1.418 11 I HN 0.881 nan 8.210 nan 0.000 0.485 12 G N 4.627 113.439 108.800 0.019 0.000 3.393 12 G HA2 0.158 4.119 3.960 0.002 0.000 0.676 12 G HA3 0.158 4.119 3.960 0.002 0.000 0.676 12 G C -0.487 174.454 174.900 0.068 0.000 1.224 12 G CA -0.429 44.690 45.100 0.032 0.000 1.109 12 G HN 0.840 nan 8.290 nan 0.000 0.519 13 A N 1.618 124.483 122.820 0.075 0.000 3.293 13 A HA 0.814 5.135 4.320 0.002 0.000 0.282 13 A C 1.179 178.752 177.584 -0.018 0.000 1.394 13 A CA 0.975 53.062 52.037 0.083 0.000 1.118 13 A CB -0.127 18.970 19.000 0.160 0.000 1.133 13 A HN 1.980 nan 8.150 nan 0.000 0.627 14 G N -0.799 108.001 108.800 -0.001 0.000 2.971 14 G HA2 0.426 4.388 3.960 0.002 0.000 0.235 14 G HA3 0.426 4.388 3.960 0.002 0.000 0.235 14 G C 1.018 175.905 174.900 -0.021 0.000 1.351 14 G CA 0.442 45.529 45.100 -0.022 0.000 1.039 14 G HN 0.262 nan 8.290 nan 0.000 0.563 15 S N -0.253 115.453 115.700 0.009 0.000 2.378 15 S HA -0.190 4.281 4.470 0.002 0.000 0.229 15 S C 2.371 176.997 174.600 0.043 0.000 1.052 15 S CA 2.023 60.239 58.200 0.027 0.000 1.084 15 S CB -0.715 62.514 63.200 0.048 0.000 0.950 15 S HN 0.842 nan 8.310 nan 0.000 0.440 16 G N 0.720 109.555 108.800 0.059 0.000 2.411 16 G HA2 0.175 4.136 3.960 0.002 0.000 0.213 16 G HA3 0.175 4.136 3.960 0.002 0.000 0.213 16 G C 1.412 176.363 174.900 0.085 0.000 1.166 16 G CA 0.693 45.838 45.100 0.074 0.000 0.802 16 G HN 0.571 nan 8.290 nan 0.000 0.533 17 G N 1.202 110.050 108.800 0.081 0.000 2.433 17 G HA2 -0.168 3.794 3.960 0.002 0.000 0.216 17 G HA3 -0.168 3.794 3.960 0.002 0.000 0.216 17 G C 1.807 176.780 174.900 0.122 0.000 1.186 17 G CA 0.794 45.955 45.100 0.102 0.000 0.779 17 G HN 0.385 nan 8.290 nan 0.000 0.543 18 L N 0.200 121.471 121.223 0.081 0.000 2.046 18 L HA -0.064 4.277 4.340 0.002 0.000 0.208 18 L C 2.784 179.730 176.870 0.126 0.000 1.077 18 L CA 1.508 56.396 54.840 0.079 0.000 0.747 18 L CB -0.341 41.668 42.059 -0.082 0.000 0.896 18 L HN 0.287 nan 8.230 nan 0.000 0.432 19 E N 0.662 120.927 120.200 0.107 0.000 2.023 19 E HA -0.233 4.118 4.350 0.002 0.000 0.196 19 E C 2.142 178.859 176.600 0.195 0.000 1.003 19 E CA 1.767 58.252 56.400 0.141 0.000 0.809 19 E CB -0.220 29.540 29.700 0.100 0.000 0.755 19 E HN 0.343 nan 8.360 nan 0.000 0.449 20 A N 0.837 123.758 122.820 0.168 0.000 1.908 20 A HA -0.082 4.239 4.320 0.002 0.000 0.218 20 A C 2.462 180.175 177.584 0.215 0.000 1.181 20 A CA 2.364 54.511 52.037 0.183 0.000 0.627 20 A CB -1.149 17.945 19.000 0.157 0.000 0.818 20 A HN 0.424 nan 8.150 nan 0.000 0.445 21 A N -1.078 121.872 122.820 0.216 0.000 1.877 21 A HA -0.197 4.124 4.320 0.002 0.000 0.216 21 A C 2.150 179.857 177.584 0.205 0.000 1.186 21 A CA 1.467 53.635 52.037 0.218 0.000 0.620 21 A CB -0.977 18.172 19.000 0.248 0.000 0.822 21 A HN 0.870 nan 8.150 nan 0.000 0.443 22 W N 0.835 122.156 121.300 0.034 0.000 2.354 22 W HA -0.215 4.446 4.660 0.002 0.000 0.315 22 W C 1.884 178.410 176.519 0.012 0.000 1.206 22 W CA 1.910 59.251 57.345 -0.008 0.000 1.290 22 W CB -0.639 28.805 29.460 -0.027 0.000 1.152 22 W HN 0.503 nan 8.180 nan 0.000 0.489 23 N N 0.431 119.250 118.700 0.199 0.000 2.205 23 N HA -0.174 4.567 4.740 0.002 0.000 0.186 23 N C 1.913 177.439 175.510 0.026 0.000 1.015 23 N CA 2.364 55.469 53.050 0.091 0.000 0.862 23 N CB -0.423 38.182 38.487 0.196 0.000 0.986 23 N HN 0.153 nan 8.380 nan 0.000 0.429 24 A N 0.168 123.053 122.820 0.110 0.000 1.855 24 A HA 0.212 4.533 4.320 0.002 0.000 0.213 24 A C 2.271 179.822 177.584 -0.054 0.000 1.195 24 A CA 1.305 53.428 52.037 0.144 0.000 0.610 24 A CB -1.119 17.981 19.000 0.167 0.000 0.837 24 A HN 0.353 nan 8.150 nan 0.000 0.444 25 A N -0.953 121.800 122.820 -0.112 0.000 1.933 25 A HA -0.067 4.254 4.320 0.002 0.000 0.218 25 A C 2.281 179.690 177.584 -0.292 0.000 1.175 25 A CA 2.431 54.367 52.037 -0.169 0.000 0.628 25 A CB -1.058 17.857 19.000 -0.141 0.000 0.814 25 A HN 0.443 nan 8.150 nan 0.000 0.444 26 T N 0.090 114.354 114.554 -0.483 0.000 2.739 26 T HA 0.067 4.418 4.350 0.002 0.000 0.249 26 T C 1.870 176.339 174.700 -0.386 0.000 1.050 26 T CA 1.223 62.991 62.100 -0.554 0.000 1.165 26 T CB -0.373 67.886 68.868 -1.016 0.000 0.872 26 T HN 0.318 nan 8.240 nan 0.000 0.411 27 L N -0.504 120.469 121.223 -0.417 0.000 2.093 27 L HA -0.023 4.318 4.340 0.002 0.000 0.208 27 L C 1.757 178.267 176.870 -0.601 0.000 1.085 27 L CA 1.525 56.039 54.840 -0.543 0.000 0.755 27 L CB -0.451 41.124 42.059 -0.806 0.000 0.904 27 L HN 0.339 nan 8.230 nan 0.000 0.435 28 Y N -1.019 119.220 120.300 -0.101 0.000 2.531 28 Y HA 0.189 4.740 4.550 0.002 0.000 0.249 28 Y C 0.802 176.616 175.900 -0.145 0.000 1.168 28 Y CA -1.074 56.968 58.100 -0.097 0.000 1.226 28 Y CB -0.005 38.409 38.460 -0.076 0.000 1.177 28 Y HN -0.017 nan 8.280 nan 0.000 0.527 29 K N 0.636 120.994 120.400 -0.071 0.000 2.914 29 K HA -0.269 4.052 4.320 0.002 0.000 0.253 29 K C -0.320 176.229 176.600 -0.084 0.000 0.986 29 K CA 0.909 57.144 56.287 -0.088 0.000 0.730 29 K CB -1.141 31.319 32.500 -0.067 0.000 1.228 29 K HN 0.447 nan 8.250 nan 0.000 0.483 30 K N 1.113 121.427 120.400 -0.143 0.000 2.118 30 K HA 0.225 4.546 4.320 0.002 0.000 0.267 30 K C 0.399 176.940 176.600 -0.099 0.000 0.991 30 K CA -0.619 55.551 56.287 -0.196 0.000 0.916 30 K CB 1.192 33.373 32.500 -0.533 0.000 1.041 30 K HN 0.108 nan 8.250 nan 0.000 0.455 31 R N 2.467 122.974 120.500 0.011 0.000 2.265 31 R HA 0.236 4.577 4.340 0.002 0.000 0.314 31 R C -0.941 175.539 176.300 0.300 0.000 1.053 31 R CA -0.353 55.842 56.100 0.159 0.000 0.931 31 R CB 0.810 31.210 30.300 0.168 0.000 1.024 31 R HN 0.444 nan 8.270 nan 0.000 0.457 32 V N 2.559 122.631 119.914 0.263 0.000 2.876 32 V HA 0.864 4.985 4.120 0.002 0.000 0.312 32 V C -1.352 174.702 176.094 -0.067 0.000 1.085 32 V CA -0.499 61.882 62.300 0.134 0.000 0.945 32 V CB 1.971 33.876 31.823 0.136 0.000 1.017 32 V HN 0.944 nan 8.190 nan 0.000 0.428 33 A N 4.884 127.458 122.820 -0.410 0.000 2.350 33 A HA 0.941 5.262 4.320 0.002 0.000 0.324 33 A C -0.494 177.040 177.584 -0.083 0.000 1.118 33 A CA -0.104 51.682 52.037 -0.417 0.000 0.783 33 A CB 1.716 20.190 19.000 -0.876 0.000 1.236 33 A HN 2.210 nan 8.150 nan 0.000 0.457 34 V N 0.020 119.946 119.914 0.020 0.000 2.823 34 V HA 0.844 4.965 4.120 0.002 0.000 0.312 34 V C -0.700 175.362 176.094 -0.053 0.000 1.072 34 V CA -0.764 61.577 62.300 0.067 0.000 0.937 34 V CB 1.360 33.321 31.823 0.231 0.000 1.013 34 V HN 0.703 nan 8.190 nan 0.000 0.430 35 I N 2.876 123.402 120.570 -0.073 0.000 2.530 35 I HA 0.715 4.886 4.170 0.002 0.000 0.297 35 I C -0.714 175.303 176.117 -0.166 0.000 1.011 35 I CA -0.163 61.001 61.300 -0.227 0.000 1.107 35 I CB 1.981 39.891 38.000 -0.150 0.000 1.285 35 I HN 0.753 nan 8.210 nan 0.000 0.436 36 D N 2.480 122.726 120.400 -0.257 0.000 2.654 36 D HA 0.170 4.811 4.640 0.002 0.000 0.231 36 D C 0.392 176.566 176.300 -0.210 0.000 1.239 36 D CA -0.372 53.565 54.000 -0.104 0.000 0.790 36 D CB 2.957 43.885 40.800 0.213 0.000 1.480 36 D HN 0.362 nan 8.370 nan 0.000 0.442 37 V N -0.178 119.507 119.914 -0.381 0.000 2.871 37 V HA 0.163 4.285 4.120 0.002 0.000 0.256 37 V C 0.478 176.555 176.094 -0.029 0.000 1.082 37 V CA 1.200 63.198 62.300 -0.504 0.000 1.105 37 V CB -0.160 30.980 31.823 -1.139 0.000 0.713 37 V HN 0.400 nan 8.190 nan 0.000 0.473 38 Q N -1.282 118.570 119.800 0.087 0.000 2.416 38 Q HA 0.515 4.856 4.340 0.002 0.000 0.281 38 Q C 0.095 176.180 176.000 0.143 0.000 1.067 38 Q CA -0.859 55.030 55.803 0.143 0.000 0.809 38 Q CB 2.191 31.010 28.738 0.135 0.000 1.418 38 Q HN 0.081 nan 8.270 nan 0.000 0.411 39 M N 0.033 119.694 119.600 0.103 0.000 2.325 39 M HA 0.165 4.646 4.480 0.002 0.000 0.265 39 M C 0.556 176.871 176.300 0.024 0.000 1.094 39 M CA 0.941 56.257 55.300 0.026 0.000 1.161 39 M CB 0.228 32.846 32.600 0.030 0.000 1.358 39 M HN 0.308 nan 8.290 nan 0.000 0.446 40 V N 0.161 120.098 119.914 0.038 0.000 2.919 40 V HA 0.202 4.323 4.120 0.002 0.000 0.316 40 V C -0.278 175.850 176.094 0.057 0.000 1.077 40 V CA -1.093 61.243 62.300 0.060 0.000 0.977 40 V CB 1.772 33.596 31.823 0.002 0.000 1.039 40 V HN 0.568 nan 8.190 nan 0.000 0.441 41 H N 1.029 120.139 119.070 0.065 0.000 2.745 41 H HA 0.663 5.220 4.556 0.002 0.000 0.373 41 H C 0.218 175.578 175.328 0.052 0.000 1.226 41 H CA 0.447 56.562 56.048 0.111 0.000 1.435 41 H CB 0.580 30.447 29.762 0.175 0.000 1.461 41 H HN 1.179 nan 8.280 nan 0.000 0.616 42 G N 0.534 109.329 108.800 -0.008 0.000 2.423 42 G HA2 -0.039 3.922 3.960 0.002 0.000 0.684 42 G HA3 -0.039 3.922 3.960 0.002 0.000 0.684 42 G C -3.136 171.336 174.900 -0.714 0.000 1.309 42 G CA -0.883 43.904 45.100 -0.523 0.000 0.950 42 G HN 0.737 nan 8.290 nan 0.000 0.587 43 P HA 0.177 nan 4.420 nan 0.000 0.266 43 P C -1.391 175.494 177.300 -0.692 0.000 1.195 43 P CA -0.590 61.848 63.100 -1.103 0.000 0.768 43 P CB 0.596 31.854 31.700 -0.736 0.000 0.838 44 P HA 0.017 nan 4.420 nan 0.000 0.220 44 P C 0.616 177.512 177.300 -0.674 0.000 1.154 44 P CA 1.333 63.968 63.100 -0.775 0.000 0.830 44 P CB 0.120 31.317 31.700 -0.837 0.000 0.803 45 F N -2.075 117.764 119.950 -0.186 0.000 2.727 45 F HA 0.264 4.792 4.527 0.002 0.000 0.302 45 F C 1.311 177.311 175.800 0.333 0.000 1.097 45 F CA -0.728 57.345 58.000 0.122 0.000 1.330 45 F CB -0.856 38.222 39.000 0.130 0.000 1.084 45 F HN -0.267 nan 8.300 nan 0.000 0.578 46 F N -1.595 118.537 119.950 0.304 0.000 2.560 46 F HA -0.373 4.156 4.527 0.002 0.000 0.695 46 F C 1.421 177.402 175.800 0.302 0.000 0.486 46 F CA 1.093 59.265 58.000 0.286 0.000 0.722 46 F CB -1.845 37.375 39.000 0.368 0.000 1.608 46 F HN -0.092 nan 8.300 nan 0.000 0.266 47 S N 0.879 116.911 115.700 0.553 0.000 2.585 47 S HA 0.710 5.181 4.470 0.002 0.000 0.273 47 S C 0.099 174.847 174.600 0.247 0.000 1.339 47 S CA 0.175 58.592 58.200 0.362 0.000 1.028 47 S CB 1.050 64.470 63.200 0.367 0.000 0.906 47 S HN 0.863 nan 8.310 nan 0.000 0.528 48 A N 2.417 125.339 122.820 0.170 0.000 2.765 48 A HA 0.648 4.970 4.320 0.002 0.000 0.305 48 A C -1.255 176.365 177.584 0.059 0.000 1.229 48 A CA -0.808 51.300 52.037 0.118 0.000 0.653 48 A CB -0.032 19.047 19.000 0.130 0.000 1.375 48 A HN 0.743 nan 8.150 nan 0.000 0.540 49 L N 0.982 122.210 121.223 0.008 0.000 2.534 49 L HA 0.452 4.793 4.340 0.002 0.000 0.271 49 L C 1.227 178.027 176.870 -0.116 0.000 1.178 49 L CA 2.544 57.320 54.840 -0.106 0.000 0.907 49 L CB -0.018 41.893 42.059 -0.247 0.000 1.164 49 L HN 1.850 nan 8.230 nan 0.000 0.482 50 G N 2.114 110.734 108.800 -0.301 0.000 2.391 50 G HA2 0.185 4.146 3.960 0.002 0.000 0.204 50 G HA3 0.185 4.146 3.960 0.002 0.000 0.204 50 G C 0.869 175.684 174.900 -0.141 0.000 1.012 50 G CA 0.010 44.890 45.100 -0.367 0.000 0.651 50 G HN 1.942 nan 8.290 nan 0.000 0.494 51 G N -1.531 107.249 108.800 -0.033 0.000 2.631 51 G HA2 0.217 4.178 3.960 0.002 0.000 0.504 51 G HA3 0.217 4.178 3.960 0.002 0.000 0.504 51 G C 0.701 175.648 174.900 0.079 0.000 1.306 51 G CA 0.670 45.790 45.100 0.033 0.000 0.897 51 G HN 1.256 nan 8.290 nan 0.000 0.520 52 T N -0.517 114.105 114.554 0.113 0.000 2.720 52 T HA -0.234 4.117 4.350 0.002 0.000 0.268 52 T C 2.496 177.240 174.700 0.074 0.000 1.037 52 T CA 2.612 64.789 62.100 0.128 0.000 1.144 52 T CB -0.604 68.360 68.868 0.160 0.000 0.864 52 T HN 1.137 nan 8.240 nan 0.000 0.444 53 c N 1.068 119.708 118.600 0.065 0.000 2.432 53 c HA -0.048 4.523 4.570 0.002 0.000 0.277 53 c C 2.787 176.871 174.090 -0.010 0.000 1.249 53 c CA 0.615 56.968 56.329 0.040 0.000 1.725 53 c CB -1.229 41.310 42.510 0.049 0.000 2.028 53 c HN 0.385 nan 8.230 nan 0.000 0.477 54 V N 1.713 121.632 119.914 0.007 0.000 2.379 54 V HA -0.140 3.981 4.120 0.002 0.000 0.245 54 V C 2.314 178.367 176.094 -0.067 0.000 1.044 54 V CA 2.298 64.595 62.300 -0.006 0.000 1.036 54 V CB -0.642 31.227 31.823 0.078 0.000 0.664 54 V HN 0.588 nan 8.190 nan 0.000 0.453 55 N N 0.285 118.968 118.700 -0.028 0.000 2.278 55 N HA -0.007 4.734 4.740 0.002 0.000 0.181 55 N C 0.988 176.403 175.510 -0.158 0.000 1.023 55 N CA 1.738 54.778 53.050 -0.017 0.000 0.862 55 N CB 0.630 39.203 38.487 0.144 0.000 1.003 55 N HN 0.512 nan 8.380 nan 0.000 0.431 56 V N -2.498 117.311 119.914 -0.175 0.000 2.792 56 V HA 0.686 4.807 4.120 0.002 0.000 0.360 56 V C 0.371 176.327 176.094 -0.230 0.000 1.306 56 V CA -0.473 61.569 62.300 -0.429 0.000 1.245 56 V CB 0.559 32.433 31.823 0.085 0.000 1.382 56 V HN 0.167 nan 8.190 nan 0.000 0.636 57 G N -0.271 108.406 108.800 -0.204 0.000 3.265 57 G HA2 0.264 4.225 3.960 0.002 0.000 0.171 57 G HA3 0.264 4.225 3.960 0.002 0.000 0.171 57 G C 0.922 175.843 174.900 0.036 0.000 1.110 57 G CA 0.585 45.718 45.100 0.055 0.000 0.855 57 G HN 0.280 nan 8.290 nan 0.000 0.658 58 c N 0.075 118.708 118.600 0.054 0.000 2.363 58 c HA -0.090 4.482 4.570 0.002 0.000 0.274 58 c C 2.837 176.869 174.090 -0.096 0.000 1.183 58 c CA 1.107 57.437 56.329 0.000 0.000 1.771 58 c CB -1.596 40.917 42.510 0.004 0.000 2.059 58 c HN 0.274 nan 8.230 nan 0.000 0.455 59 V N 3.127 122.975 119.914 -0.110 0.000 2.229 59 V HA -0.135 3.986 4.120 0.002 0.000 0.243 59 V C 0.432 176.418 176.094 -0.180 0.000 1.042 59 V CA 2.691 64.905 62.300 -0.143 0.000 1.000 59 V CB -2.112 29.638 31.823 -0.121 0.000 0.637 59 V HN 0.385 nan 8.190 nan 0.000 0.446 60 P HA -0.226 nan 4.420 nan 0.000 0.216 60 P C 1.615 178.867 177.300 -0.080 0.000 1.150 60 P CA 1.597 64.552 63.100 -0.242 0.000 0.837 60 P CB -0.124 31.270 31.700 -0.509 0.000 0.786 61 K N 1.091 121.485 120.400 -0.009 0.000 2.032 61 K HA -0.199 4.123 4.320 0.002 0.000 0.209 61 K C 2.143 178.634 176.600 -0.182 0.000 1.048 61 K CA 1.871 58.148 56.287 -0.017 0.000 0.927 61 K CB -0.562 31.961 32.500 0.037 0.000 0.712 61 K HN -0.119 nan 8.250 nan 0.000 0.441 62 K N 1.213 121.464 120.400 -0.248 0.000 2.057 62 K HA -0.029 4.292 4.320 0.002 0.000 0.207 62 K C 2.263 178.729 176.600 -0.224 0.000 1.049 62 K CA 1.223 57.298 56.287 -0.353 0.000 0.931 62 K CB -0.414 31.839 32.500 -0.411 0.000 0.714 62 K HN 0.222 nan 8.250 nan 0.000 0.440 63 L N -0.257 120.865 121.223 -0.169 0.000 2.042 63 L HA -0.190 4.152 4.340 0.002 0.000 0.210 63 L C 2.515 179.322 176.870 -0.104 0.000 1.076 63 L CA 1.528 56.295 54.840 -0.122 0.000 0.749 63 L CB -0.397 41.587 42.059 -0.125 0.000 0.893 63 L HN 0.264 nan 8.230 nan 0.000 0.432 64 M N -1.183 118.331 119.600 -0.143 0.000 2.200 64 M HA -0.140 4.341 4.480 0.002 0.000 0.265 64 M C 2.248 178.495 176.300 -0.089 0.000 1.066 64 M CA 1.126 56.329 55.300 -0.161 0.000 1.127 64 M CB -0.172 32.281 32.600 -0.245 0.000 1.379 64 M HN 0.031 nan 8.290 nan 0.000 0.420 65 V N -0.122 119.715 119.914 -0.128 0.000 2.427 65 V HA -0.217 3.904 4.120 0.002 0.000 0.248 65 V C 2.259 178.326 176.094 -0.045 0.000 1.051 65 V CA 2.043 64.294 62.300 -0.083 0.000 1.048 65 V CB -0.921 30.846 31.823 -0.093 0.000 0.666 65 V HN 0.490 nan 8.190 nan 0.000 0.456 66 T N 0.408 114.926 114.554 -0.060 0.000 2.746 66 T HA -0.132 4.219 4.350 0.002 0.000 0.267 66 T C 1.925 176.632 174.700 0.012 0.000 1.039 66 T CA 1.608 63.669 62.100 -0.066 0.000 1.142 66 T CB -0.627 68.223 68.868 -0.031 0.000 0.866 66 T HN 0.618 nan 8.240 nan 0.000 0.444 67 G N 0.988 109.896 108.800 0.181 0.000 2.418 67 G HA2 -0.051 3.910 3.960 0.002 0.000 0.217 67 G HA3 -0.051 3.910 3.960 0.002 0.000 0.217 67 G C 1.795 176.927 174.900 0.386 0.000 1.158 67 G CA 0.883 46.234 45.100 0.419 0.000 0.771 67 G HN 0.584 nan 8.290 nan 0.000 0.545 68 A N 0.218 123.204 122.820 0.276 0.000 1.969 68 A HA 0.002 4.323 4.320 0.002 0.000 0.218 68 A C 2.275 179.854 177.584 -0.008 0.000 1.169 68 A CA 1.665 53.800 52.037 0.163 0.000 0.635 68 A CB -0.326 18.763 19.000 0.148 0.000 0.810 68 A HN 0.439 nan 8.150 nan 0.000 0.445 69 Q N -1.613 118.119 119.800 -0.114 0.000 2.291 69 Q HA -0.173 4.168 4.340 0.002 0.000 0.206 69 Q C 1.389 177.131 176.000 -0.430 0.000 0.976 69 Q CA 1.249 56.872 55.803 -0.299 0.000 0.875 69 Q CB -0.300 28.212 28.738 -0.378 0.000 0.927 69 Q HN 0.836 nan 8.270 nan 0.000 0.450 70 Y N 0.038 120.282 120.300 -0.092 0.000 2.403 70 Y HA -0.212 4.339 4.550 0.002 0.000 0.291 70 Y C 2.101 177.975 175.900 -0.043 0.000 1.143 70 Y CA 1.059 59.145 58.100 -0.023 0.000 1.257 70 Y CB -0.266 38.208 38.460 0.023 0.000 0.984 70 Y HN 0.205 nan 8.280 nan 0.000 0.550 71 M N -0.326 119.296 119.600 0.036 0.000 2.229 71 M HA -0.186 4.295 4.480 0.002 0.000 0.264 71 M C 1.678 177.997 176.300 0.032 0.000 1.063 71 M CA 1.591 56.907 55.300 0.027 0.000 1.114 71 M CB 0.145 32.732 32.600 -0.021 0.000 1.387 71 M HN 0.079 nan 8.290 nan 0.000 0.420 72 E N -0.129 120.037 120.200 -0.057 0.000 2.028 72 E HA -0.182 4.169 4.350 0.002 0.000 0.190 72 E C 1.968 178.584 176.600 0.027 0.000 0.984 72 E CA 1.300 57.664 56.400 -0.061 0.000 0.800 72 E CB -0.825 28.759 29.700 -0.195 0.000 0.758 72 E HN 0.631 nan 8.360 nan 0.000 0.448 73 H N 0.499 119.609 119.070 0.068 0.000 2.319 73 H HA -0.078 4.479 4.556 0.002 0.000 0.299 73 H C 2.214 177.619 175.328 0.128 0.000 1.092 73 H CA 0.868 56.962 56.048 0.076 0.000 1.302 73 H CB -0.412 29.387 29.762 0.061 0.000 1.373 73 H HN 0.042 nan 8.280 nan 0.000 0.497 74 L N 0.544 121.941 121.223 0.291 0.000 2.083 74 L HA -0.108 4.233 4.340 0.002 0.000 0.209 74 L C 2.721 179.762 176.870 0.286 0.000 1.083 74 L CA 1.361 56.387 54.840 0.310 0.000 0.752 74 L CB -0.694 41.546 42.059 0.303 0.000 0.899 74 L HN 0.164 nan 8.230 nan 0.000 0.433 75 R N -0.160 120.461 120.500 0.201 0.000 2.062 75 R HA -0.118 4.223 4.340 0.002 0.000 0.229 75 R C 2.038 178.446 176.300 0.180 0.000 1.128 75 R CA 1.300 57.492 56.100 0.154 0.000 0.960 75 R CB -0.028 30.344 30.300 0.120 0.000 0.855 75 R HN 0.403 nan 8.270 nan 0.000 0.432 76 E N 0.221 120.551 120.200 0.217 0.000 2.274 76 E HA -0.111 4.240 4.350 0.002 0.000 0.194 76 E C 1.846 178.662 176.600 0.359 0.000 0.996 76 E CA 1.140 57.704 56.400 0.274 0.000 0.840 76 E CB 0.132 30.009 29.700 0.296 0.000 0.772 76 E HN 0.445 nan 8.360 nan 0.000 0.491 77 S N 1.059 116.956 115.700 0.328 0.000 2.400 77 S HA -0.167 4.304 4.470 0.002 0.000 0.232 77 S C 2.239 177.135 174.600 0.493 0.000 1.025 77 S CA 0.857 59.292 58.200 0.392 0.000 0.993 77 S CB -0.226 63.138 63.200 0.272 0.000 0.808 77 S HN 0.288 nan 8.310 nan 0.000 0.478 78 A N 1.898 124.917 122.820 0.331 0.000 1.978 78 A HA 0.150 4.471 4.320 0.002 0.000 0.220 78 A C 2.352 180.045 177.584 0.181 0.000 1.170 78 A CA 1.544 53.717 52.037 0.226 0.000 0.636 78 A CB -1.672 17.394 19.000 0.110 0.000 0.810 78 A HN 0.691 nan 8.150 nan 0.000 0.448 79 G N -2.302 106.601 108.800 0.172 0.000 2.534 79 G HA2 0.018 3.980 3.960 0.002 0.000 0.217 79 G HA3 0.018 3.980 3.960 0.002 0.000 0.217 79 G C 0.855 175.630 174.900 -0.209 0.000 1.128 79 G CA 0.630 45.703 45.100 -0.046 0.000 0.784 79 G HN 0.470 nan 8.290 nan 0.000 0.542 80 F N -0.039 120.003 119.950 0.154 0.000 2.639 80 F HA 0.386 4.916 4.527 0.003 0.000 0.302 80 F C 1.755 177.593 175.800 0.063 0.000 1.097 80 F CA 0.218 58.306 58.000 0.147 0.000 1.294 80 F CB 0.927 40.076 39.000 0.248 0.000 1.027 80 F HN 0.184 nan 8.300 nan 0.000 0.550 81 G N -0.864 108.018 108.800 0.136 0.000 2.159 81 G HA2 -0.290 3.671 3.960 0.002 0.000 0.227 81 G HA3 -0.290 3.671 3.960 0.002 0.000 0.227 81 G C -0.279 174.544 174.900 -0.128 0.000 0.986 81 G CA -0.709 44.363 45.100 -0.047 0.000 0.651 81 G HN 0.264 nan 8.290 nan 0.000 0.523 82 W N 1.769 123.158 121.300 0.149 0.000 2.358 82 W HA 0.638 5.299 4.660 0.002 0.000 0.307 82 W C 0.558 177.179 176.519 0.170 0.000 1.203 82 W CA -0.522 56.924 57.345 0.168 0.000 1.279 82 W CB 0.669 30.250 29.460 0.203 0.000 1.264 82 W HN 0.137 nan 8.180 nan 0.000 0.474 83 E N 3.584 123.977 120.200 0.321 0.000 2.195 83 E HA 0.644 4.995 4.350 0.002 0.000 0.271 83 E C -0.777 176.034 176.600 0.352 0.000 0.923 83 E CA -0.985 55.539 56.400 0.207 0.000 0.790 83 E CB 1.793 31.552 29.700 0.097 0.000 1.155 83 E HN 0.324 nan 8.360 nan 0.000 0.402 84 F N -1.426 118.594 119.950 0.118 0.000 2.741 84 F HA 0.330 4.858 4.527 0.002 0.000 0.313 84 F C -0.955 174.887 175.800 0.070 0.000 1.153 84 F CA -1.450 56.607 58.000 0.095 0.000 0.931 84 F CB 0.725 39.786 39.000 0.102 0.000 1.335 84 F HN 0.141 nan 8.300 nan 0.000 0.460 85 D N 1.410 121.981 120.400 0.286 0.000 2.455 85 D HA 0.201 4.842 4.640 0.002 0.000 0.234 85 D C 1.007 177.385 176.300 0.131 0.000 1.224 85 D CA 0.221 54.301 54.000 0.133 0.000 0.999 85 D CB 0.420 41.303 40.800 0.138 0.000 1.072 85 D HN 0.592 nan 8.370 nan 0.000 0.514 86 R N 0.905 121.318 120.500 -0.145 0.000 2.241 86 R HA -0.089 4.252 4.340 0.002 0.000 0.224 86 R C 1.765 178.079 176.300 0.024 0.000 1.101 86 R CA 1.385 57.378 56.100 -0.178 0.000 0.995 86 R CB -0.086 29.994 30.300 -0.366 0.000 0.870 86 R HN 0.463 nan 8.270 nan 0.000 0.463 87 T N -2.447 112.127 114.554 0.034 0.000 3.072 87 T HA -0.069 4.282 4.350 0.002 0.000 0.266 87 T C 1.715 176.462 174.700 0.078 0.000 1.127 87 T CA 1.266 63.395 62.100 0.047 0.000 1.107 87 T CB -0.111 68.777 68.868 0.032 0.000 0.910 87 T HN 0.245 nan 8.240 nan 0.000 0.513 88 T N -0.522 114.104 114.554 0.119 0.000 3.107 88 T HA 0.346 4.697 4.350 0.002 0.000 0.249 88 T C 0.426 175.202 174.700 0.126 0.000 1.096 88 T CA -0.645 61.522 62.100 0.113 0.000 1.012 88 T CB -0.425 68.512 68.868 0.114 0.000 0.977 88 T HN 0.247 nan 8.240 nan 0.000 0.527 89 L N 2.847 124.168 121.223 0.163 0.000 2.410 89 L HA 0.424 4.765 4.340 0.002 0.000 0.273 89 L C -0.105 176.823 176.870 0.097 0.000 1.144 89 L CA 0.058 54.995 54.840 0.161 0.000 0.863 89 L CB -0.046 42.152 42.059 0.232 0.000 1.140 89 L HN 0.205 nan 8.230 nan 0.000 0.463 90 R N 4.237 124.782 120.500 0.075 0.000 2.621 90 R HA 0.762 5.104 4.340 0.002 0.000 0.284 90 R C -1.144 175.193 176.300 0.063 0.000 0.998 90 R CA -0.798 55.343 56.100 0.069 0.000 0.895 90 R CB 1.712 32.054 30.300 0.071 0.000 1.195 90 R HN 0.740 nan 8.270 nan 0.000 0.450 91 A N 1.851 124.715 122.820 0.072 0.000 2.276 91 A HA 0.374 4.695 4.320 0.002 0.000 0.316 91 A C -0.584 177.158 177.584 0.264 0.000 1.229 91 A CA -0.374 51.717 52.037 0.090 0.000 0.851 91 A CB 0.984 19.931 19.000 -0.089 0.000 1.165 91 A HN 0.622 nan 8.150 nan 0.000 0.513 92 E N 2.671 123.062 120.200 0.319 0.000 2.173 92 E HA 0.126 4.477 4.350 0.002 0.000 0.249 92 E C 0.644 177.451 176.600 0.344 0.000 0.923 92 E CA -0.694 55.881 56.400 0.292 0.000 0.754 92 E CB 0.056 29.856 29.700 0.166 0.000 1.177 92 E HN 0.782 nan 8.360 nan 0.000 0.430 93 W N 4.473 125.890 121.300 0.195 0.000 2.321 93 W HA -0.239 4.422 4.660 0.002 0.000 0.306 93 W C 1.012 177.524 176.519 -0.012 0.000 1.217 93 W CA 1.686 59.043 57.345 0.019 0.000 1.257 93 W CB 0.203 29.696 29.460 0.055 0.000 1.145 93 W HN 0.421 nan 8.180 nan 0.000 0.509 94 K N 1.043 121.557 120.400 0.191 0.000 2.288 94 K HA -0.145 4.176 4.320 0.002 0.000 0.201 94 K C 1.707 178.291 176.600 -0.027 0.000 1.048 94 K CA 1.642 57.961 56.287 0.053 0.000 0.956 94 K CB -1.049 31.536 32.500 0.142 0.000 0.746 94 K HN 0.329 nan 8.250 nan 0.000 0.461 95 N N -0.469 118.231 118.700 0.001 0.000 2.142 95 N HA -0.165 4.577 4.740 0.002 0.000 0.186 95 N C 1.685 177.141 175.510 -0.090 0.000 1.023 95 N CA 0.883 53.921 53.050 -0.020 0.000 0.852 95 N CB -0.045 38.452 38.487 0.016 0.000 0.998 95 N HN 0.134 nan 8.380 nan 0.000 0.424 96 L N 1.377 122.505 121.223 -0.158 0.000 2.012 96 L HA -0.143 4.199 4.340 0.002 0.000 0.210 96 L C 1.985 178.643 176.870 -0.353 0.000 1.073 96 L CA 1.457 56.130 54.840 -0.279 0.000 0.748 96 L CB -0.565 41.200 42.059 -0.492 0.000 0.891 96 L HN 0.250 nan 8.230 nan 0.000 0.431 97 I N 0.122 120.413 120.570 -0.465 0.000 2.226 97 I HA -0.256 3.916 4.170 0.002 0.000 0.245 97 I C 2.708 178.726 176.117 -0.165 0.000 1.100 97 I CA 1.450 62.530 61.300 -0.366 0.000 1.374 97 I CB -1.946 35.837 38.000 -0.363 0.000 1.057 97 I HN 0.400 nan 8.210 nan 0.000 0.413 98 A N 1.165 123.922 122.820 -0.105 0.000 1.883 98 A HA -0.186 4.136 4.320 0.002 0.000 0.217 98 A C 2.459 180.013 177.584 -0.051 0.000 1.186 98 A CA 2.602 54.615 52.037 -0.040 0.000 0.624 98 A CB -1.128 17.859 19.000 -0.021 0.000 0.822 98 A HN 0.363 nan 8.150 nan 0.000 0.444 99 V N -1.961 117.906 119.914 -0.079 0.000 2.427 99 V HA -0.177 3.944 4.120 0.002 0.000 0.248 99 V C 2.214 178.250 176.094 -0.096 0.000 1.051 99 V CA 2.377 64.632 62.300 -0.075 0.000 1.048 99 V CB -0.801 30.978 31.823 -0.074 0.000 0.666 99 V HN 0.463 nan 8.190 nan 0.000 0.456 100 K N 0.654 120.974 120.400 -0.134 0.000 2.032 100 K HA -0.254 4.067 4.320 0.002 0.000 0.209 100 K C 1.921 178.424 176.600 -0.162 0.000 1.048 100 K CA 2.329 58.518 56.287 -0.164 0.000 0.927 100 K CB -0.779 31.598 32.500 -0.205 0.000 0.712 100 K HN 0.576 nan 8.250 nan 0.000 0.441 101 D N 0.883 121.228 120.400 -0.092 0.000 2.123 101 D HA -0.169 4.472 4.640 0.002 0.000 0.196 101 D C 1.886 178.181 176.300 -0.010 0.000 0.992 101 D CA 0.930 54.931 54.000 0.001 0.000 0.833 101 D CB -0.022 40.875 40.800 0.163 0.000 0.954 101 D HN 0.436 nan 8.370 nan 0.000 0.455 102 E N 0.407 120.598 120.200 -0.015 0.000 2.047 102 E HA -0.132 4.220 4.350 0.002 0.000 0.191 102 E C 2.020 178.587 176.600 -0.055 0.000 0.987 102 E CA 0.850 57.243 56.400 -0.013 0.000 0.799 102 E CB 0.053 29.742 29.700 -0.019 0.000 0.752 102 E HN 0.129 nan 8.360 nan 0.000 0.449 103 A N 0.649 123.415 122.820 -0.091 0.000 1.908 103 A HA -0.156 4.166 4.320 0.002 0.000 0.218 103 A C 2.404 179.907 177.584 -0.135 0.000 1.181 103 A CA 1.567 53.539 52.037 -0.108 0.000 0.627 103 A CB -0.648 18.280 19.000 -0.119 0.000 0.818 103 A HN 0.217 nan 8.150 nan 0.000 0.445 104 V N -0.508 119.279 119.914 -0.212 0.000 2.379 104 V HA -0.185 3.936 4.120 0.002 0.000 0.245 104 V C 2.445 178.445 176.094 -0.155 0.000 1.044 104 V CA 1.720 63.856 62.300 -0.272 0.000 1.036 104 V CB -0.737 30.736 31.823 -0.582 0.000 0.664 104 V HN 0.564 nan 8.190 nan 0.000 0.453 105 L N 1.090 122.264 121.223 -0.082 0.000 2.042 105 L HA -0.177 4.164 4.340 0.002 0.000 0.210 105 L C 2.173 179.061 176.870 0.031 0.000 1.076 105 L CA 1.987 56.883 54.840 0.093 0.000 0.749 105 L CB -0.987 41.159 42.059 0.146 0.000 0.893 105 L HN 0.327 nan 8.230 nan 0.000 0.432 106 N N -0.316 118.373 118.700 -0.019 0.000 2.223 106 N HA -0.127 4.614 4.740 0.002 0.000 0.185 106 N C 1.872 177.338 175.510 -0.074 0.000 1.016 106 N CA 1.757 54.781 53.050 -0.044 0.000 0.863 106 N CB -0.252 38.199 38.487 -0.060 0.000 0.983 106 N HN 0.465 nan 8.380 nan 0.000 0.429 107 I N 0.603 121.128 120.570 -0.076 0.000 2.406 107 I HA -0.150 4.021 4.170 0.002 0.000 0.249 107 I C 1.457 177.568 176.117 -0.011 0.000 1.122 107 I CA 0.671 61.903 61.300 -0.113 0.000 1.431 107 I CB -0.252 37.707 38.000 -0.068 0.000 1.087 107 I HN 0.109 nan 8.210 nan 0.000 0.424 108 N N 1.248 119.999 118.700 0.085 0.000 2.058 108 N HA -0.189 4.552 4.740 0.002 0.000 0.191 108 N C 1.776 177.339 175.510 0.090 0.000 1.037 108 N CA 1.223 54.364 53.050 0.151 0.000 0.848 108 N CB -0.075 38.493 38.487 0.134 0.000 1.021 108 N HN 0.230 nan 8.380 nan 0.000 0.422 109 K N 0.510 120.929 120.400 0.032 0.000 2.044 109 K HA -0.170 4.151 4.320 0.002 0.000 0.210 109 K C 2.293 178.878 176.600 -0.026 0.000 1.049 109 K CA 1.334 57.624 56.287 0.005 0.000 0.927 109 K CB -0.313 32.182 32.500 -0.008 0.000 0.713 109 K HN 0.068 nan 8.250 nan 0.000 0.443 110 S N 0.067 115.709 115.700 -0.098 0.000 2.365 110 S HA -0.210 4.261 4.470 0.002 0.000 0.225 110 S C 1.925 176.411 174.600 -0.190 0.000 1.039 110 S CA 1.334 59.415 58.200 -0.198 0.000 1.033 110 S CB -0.335 62.665 63.200 -0.334 0.000 0.887 110 S HN 0.301 nan 8.310 nan 0.000 0.447 111 Y N 1.668 121.929 120.300 -0.066 0.000 2.224 111 Y HA -0.030 4.521 4.550 0.002 0.000 0.289 111 Y C 2.412 178.335 175.900 0.040 0.000 1.146 111 Y CA 1.199 59.265 58.100 -0.056 0.000 1.182 111 Y CB -0.908 37.537 38.460 -0.025 0.000 0.983 111 Y HN 0.429 nan 8.280 nan 0.000 0.524 112 D N 0.042 120.546 120.400 0.173 0.000 2.097 112 D HA -0.183 4.458 4.640 0.002 0.000 0.195 112 D C 1.787 178.176 176.300 0.147 0.000 0.989 112 D CA 1.779 55.866 54.000 0.145 0.000 0.827 112 D CB -0.050 40.775 40.800 0.042 0.000 0.966 112 D HN 0.399 nan 8.370 nan 0.000 0.456 113 E N -0.395 119.841 120.200 0.061 0.000 2.085 113 E HA -0.215 4.136 4.350 0.002 0.000 0.194 113 E C 2.138 178.761 176.600 0.038 0.000 0.994 113 E CA 0.923 57.345 56.400 0.037 0.000 0.801 113 E CB -0.258 29.436 29.700 -0.011 0.000 0.743 113 E HN 0.396 nan 8.360 nan 0.000 0.453 114 M N -0.068 119.524 119.600 -0.013 0.000 2.106 114 M HA -0.223 4.258 4.480 0.002 0.000 0.259 114 M C 1.485 177.737 176.300 -0.079 0.000 1.068 114 M CA 1.638 56.895 55.300 -0.072 0.000 1.100 114 M CB -0.051 32.431 32.600 -0.197 0.000 1.351 114 M HN 0.072 nan 8.290 nan 0.000 0.404 115 F N 0.130 120.134 119.950 0.091 0.000 2.128 115 F HA -0.084 4.444 4.527 0.002 0.000 0.295 115 F C 2.402 178.242 175.800 0.067 0.000 1.100 115 F CA 1.448 59.500 58.000 0.087 0.000 1.260 115 F CB -0.603 38.426 39.000 0.049 0.000 1.009 115 F HN 0.070 nan 8.300 nan 0.000 0.476 116 R N 0.092 120.726 120.500 0.224 0.000 2.249 116 R HA -0.146 4.195 4.340 0.002 0.000 0.230 116 R C 0.726 177.084 176.300 0.097 0.000 1.121 116 R CA 1.463 57.644 56.100 0.135 0.000 0.997 116 R CB -0.317 30.040 30.300 0.095 0.000 0.867 116 R HN 0.318 nan 8.270 nan 0.000 0.465 117 D N -1.525 118.930 120.400 0.091 0.000 2.479 117 D HA 0.033 4.674 4.640 0.002 0.000 0.221 117 D C -0.039 176.304 176.300 0.071 0.000 1.104 117 D CA 0.471 54.512 54.000 0.069 0.000 0.849 117 D CB 0.710 41.544 40.800 0.057 0.000 1.072 117 D HN -0.090 nan 8.370 nan 0.000 0.502 118 T N 2.039 116.644 114.554 0.084 0.000 2.733 118 T HA 0.235 4.586 4.350 0.002 0.000 0.294 118 T C 0.179 174.900 174.700 0.035 0.000 0.956 118 T CA -0.590 61.536 62.100 0.044 0.000 0.987 118 T CB 1.400 70.309 68.868 0.069 0.000 0.920 118 T HN 0.107 nan 8.240 nan 0.000 0.470 119 E N 2.236 122.441 120.200 0.009 0.000 2.373 119 E HA 0.429 4.780 4.350 0.002 0.000 0.267 119 E C 1.085 177.697 176.600 0.022 0.000 1.032 119 E CA -0.111 56.304 56.400 0.025 0.000 0.889 119 E CB 0.239 29.946 29.700 0.010 0.000 0.984 119 E HN 0.741 nan 8.360 nan 0.000 0.425 120 G N 2.363 111.205 108.800 0.070 0.000 2.157 120 G HA2 -0.254 3.707 3.960 0.002 0.000 0.248 120 G HA3 -0.254 3.707 3.960 0.002 0.000 0.248 120 G C -0.371 174.628 174.900 0.165 0.000 0.979 120 G CA 0.183 45.343 45.100 0.100 0.000 0.650 120 G HN 0.549 nan 8.290 nan 0.000 0.529 121 L N 1.115 122.447 121.223 0.181 0.000 2.342 121 L HA 0.775 5.116 4.340 0.002 0.000 0.276 121 L C -0.464 176.615 176.870 0.348 0.000 0.997 121 L CA -0.849 54.144 54.840 0.256 0.000 0.838 121 L CB 1.357 43.531 42.059 0.191 0.000 1.224 121 L HN 0.207 nan 8.230 nan 0.000 0.416 122 E N 4.068 124.411 120.200 0.238 0.000 2.210 122 E HA 0.317 4.668 4.350 0.002 0.000 0.266 122 E C -1.625 174.773 176.600 -0.337 0.000 0.883 122 E CA -0.647 55.742 56.400 -0.019 0.000 0.761 122 E CB 2.210 31.893 29.700 -0.027 0.000 1.156 122 E HN 0.436 nan 8.360 nan 0.000 0.412 123 F N 3.409 122.908 119.950 -0.751 0.000 2.404 123 F HA 0.486 5.015 4.527 0.002 0.000 0.339 123 F C -1.308 173.980 175.800 -0.854 0.000 1.105 123 F CA -0.744 56.713 58.000 -0.905 0.000 1.087 123 F CB 0.437 38.703 39.000 -1.223 0.000 1.143 123 F HN 0.313 nan 8.300 nan 0.000 0.491 124 F N 6.844 126.194 119.950 -1.000 0.000 2.477 124 F HA 0.418 4.946 4.527 0.002 0.000 0.335 124 F C -0.755 174.410 175.800 -1.059 0.000 1.130 124 F CA -0.980 56.576 58.000 -0.741 0.000 0.948 124 F CB 1.521 40.277 39.000 -0.406 0.000 1.154 124 F HN 0.287 nan 8.300 nan 0.000 0.439 125 L N 3.624 124.509 121.223 -0.563 0.000 2.319 125 L HA 0.797 5.139 4.340 0.002 0.000 0.280 125 L C 0.243 177.003 176.870 -0.182 0.000 1.099 125 L CA 0.726 55.343 54.840 -0.371 0.000 0.828 125 L CB 0.151 42.171 42.059 -0.065 0.000 1.150 125 L HN 0.793 nan 8.230 nan 0.000 0.442 126 G N 2.996 111.667 108.800 -0.216 0.000 2.339 126 G HA2 0.004 3.965 3.960 0.002 0.000 0.275 126 G HA3 0.004 3.965 3.960 0.002 0.000 0.275 126 G C -2.179 172.533 174.900 -0.314 0.000 1.323 126 G CA -0.780 44.246 45.100 -0.122 0.000 0.927 126 G HN 0.466 nan 8.290 nan 0.000 0.486 127 W N 1.047 122.271 121.300 -0.127 0.000 2.329 127 W HA 0.619 5.280 4.660 0.002 0.000 0.312 127 W C 0.644 177.091 176.519 -0.119 0.000 1.054 127 W CA 0.201 57.459 57.345 -0.145 0.000 1.245 127 W CB 1.864 31.221 29.460 -0.172 0.000 1.255 127 W HN 0.876 nan 8.180 nan 0.000 0.436 128 G N 1.875 110.694 108.800 0.031 0.000 2.420 128 G HA2 0.616 4.577 3.960 0.002 0.000 0.284 128 G HA3 0.616 4.577 3.960 0.002 0.000 0.284 128 G C -0.597 174.322 174.900 0.032 0.000 1.177 128 G CA -0.478 44.623 45.100 0.001 0.000 0.841 128 G HN 0.457 nan 8.290 nan 0.000 0.527 129 S N 0.319 116.024 115.700 0.008 0.000 2.565 129 S HA 0.515 4.986 4.470 0.002 0.000 0.269 129 S C -0.873 173.720 174.600 -0.011 0.000 1.153 129 S CA -0.960 57.243 58.200 0.005 0.000 0.835 129 S CB 1.236 64.438 63.200 0.005 0.000 1.122 129 S HN 0.550 nan 8.310 nan 0.000 0.462 130 L N 1.996 123.212 121.223 -0.011 0.000 2.313 130 L HA 0.390 4.731 4.340 0.002 0.000 0.282 130 L C 1.595 178.454 176.870 -0.020 0.000 1.092 130 L CA -0.222 54.608 54.840 -0.017 0.000 0.831 130 L CB 0.715 42.765 42.059 -0.016 0.000 1.159 130 L HN 0.961 nan 8.230 nan 0.000 0.442 131 E N 1.744 121.930 120.200 -0.023 0.000 2.102 131 E HA -0.031 4.320 4.350 0.002 0.000 0.190 131 E C 0.399 176.985 176.600 -0.022 0.000 0.971 131 E CA 0.664 57.050 56.400 -0.023 0.000 0.821 131 E CB 0.587 30.272 29.700 -0.025 0.000 0.777 131 E HN 0.779 nan 8.360 nan 0.000 0.460 132 S N -1.978 113.708 115.700 -0.022 0.000 2.703 132 S HA 0.245 4.716 4.470 0.002 0.000 0.273 132 S C 0.221 174.806 174.600 -0.026 0.000 1.178 132 S CA -0.827 57.359 58.200 -0.023 0.000 0.838 132 S CB 0.925 64.112 63.200 -0.022 0.000 1.178 132 S HN 0.019 nan 8.310 nan 0.000 0.494 133 K N 0.620 121.002 120.400 -0.031 0.000 2.173 133 K HA -0.111 4.210 4.320 0.002 0.000 0.207 133 K C 0.655 177.231 176.600 -0.040 0.000 1.046 133 K CA 2.145 58.408 56.287 -0.040 0.000 0.929 133 K CB -0.511 31.963 32.500 -0.043 0.000 0.720 133 K HN 0.578 nan 8.250 nan 0.000 0.453 134 N N -0.666 118.016 118.700 -0.030 0.000 2.170 134 N HA 0.074 4.816 4.740 0.002 0.000 0.222 134 N C -1.405 174.099 175.510 -0.010 0.000 1.218 134 N CA -0.137 52.899 53.050 -0.023 0.000 0.889 134 N CB 1.489 39.961 38.487 -0.026 0.000 1.083 134 N HN -0.178 nan 8.380 nan 0.000 0.520 135 V N 1.153 121.058 119.914 -0.014 0.000 2.577 135 V HA 0.469 4.590 4.120 0.002 0.000 0.303 135 V C -0.550 175.530 176.094 -0.022 0.000 1.042 135 V CA -0.870 61.421 62.300 -0.015 0.000 0.872 135 V CB 2.199 34.010 31.823 -0.019 0.000 0.998 135 V HN -0.272 nan 8.190 nan 0.000 0.423 136 V N 4.343 124.240 119.914 -0.029 0.000 2.555 136 V HA 0.498 4.619 4.120 0.002 0.000 0.302 136 V C -0.274 175.780 176.094 -0.068 0.000 1.038 136 V CA -0.726 61.548 62.300 -0.043 0.000 0.887 136 V CB 2.083 33.879 31.823 -0.046 0.000 0.991 136 V HN 0.978 nan 8.190 nan 0.000 0.434 137 N N 2.073 120.737 118.700 -0.060 0.000 2.405 137 N HA 0.620 5.361 4.740 0.002 0.000 0.299 137 N C -1.050 174.417 175.510 -0.071 0.000 1.075 137 N CA -0.585 52.424 53.050 -0.070 0.000 0.884 137 N CB 2.323 40.783 38.487 -0.046 0.000 1.194 137 N HN 0.425 nan 8.380 nan 0.000 0.491 138 V N 2.380 122.236 119.914 -0.096 0.000 2.294 138 V HA 0.346 4.467 4.120 0.002 0.000 0.272 138 V C 0.517 176.599 176.094 -0.021 0.000 1.027 138 V CA -0.441 61.814 62.300 -0.075 0.000 0.823 138 V CB 0.029 31.765 31.823 -0.145 0.000 1.030 138 V HN 0.604 nan 8.190 nan 0.000 0.457 139 R N 2.208 122.726 120.500 0.031 0.000 2.527 139 R HA 0.417 4.758 4.340 0.002 0.000 0.243 139 R C 0.801 177.165 176.300 0.107 0.000 1.206 139 R CA -0.587 55.538 56.100 0.040 0.000 1.134 139 R CB 1.138 31.446 30.300 0.013 0.000 1.347 139 R HN 0.668 nan 8.270 nan 0.000 0.580 140 E N -0.326 119.924 120.200 0.084 0.000 2.498 140 E HA 0.074 4.425 4.350 0.002 0.000 0.203 140 E C -0.695 175.981 176.600 0.128 0.000 1.013 140 E CA -0.094 56.386 56.400 0.133 0.000 0.927 140 E CB 0.701 30.444 29.700 0.071 0.000 1.012 140 E HN 0.349 nan 8.360 nan 0.000 0.482 141 S N -2.013 113.643 115.700 -0.072 0.000 2.615 141 S HA 0.512 4.984 4.470 0.002 0.000 0.269 141 S C 0.197 174.304 174.600 -0.821 0.000 1.161 141 S CA -0.009 57.919 58.200 -0.453 0.000 0.817 141 S CB 1.053 64.110 63.200 -0.239 0.000 1.131 141 S HN 0.032 nan 8.310 nan 0.000 0.467 142 A N 1.069 123.124 122.820 -1.276 0.000 2.067 142 A HA 0.140 4.461 4.320 0.002 0.000 0.219 142 A C 0.705 177.999 177.584 -0.483 0.000 1.158 142 A CA 1.413 52.809 52.037 -1.068 0.000 0.661 142 A CB -0.916 17.365 19.000 -1.199 0.000 0.801 142 A HN 0.814 nan 8.150 nan 0.000 0.452 143 D N 0.381 120.559 120.400 -0.369 0.000 2.371 143 D HA 0.147 4.788 4.640 0.002 0.000 0.256 143 D C -1.688 174.517 176.300 -0.158 0.000 1.193 143 D CA -1.918 51.953 54.000 -0.214 0.000 0.881 143 D CB 0.876 41.578 40.800 -0.165 0.000 1.143 143 D HN 0.122 nan 8.370 nan 0.000 0.473 144 P HA -0.001 nan 4.420 nan 0.000 0.269 144 P C -0.064 177.198 177.300 -0.062 0.000 1.376 144 P CA 0.280 63.332 63.100 -0.080 0.000 0.775 144 P CB 0.097 31.758 31.700 -0.065 0.000 1.345 145 A N -0.764 122.016 122.820 -0.066 0.000 2.551 145 A HA 0.271 4.593 4.320 0.002 0.000 0.252 145 A C 1.004 178.559 177.584 -0.048 0.000 1.199 145 A CA -0.033 51.974 52.037 -0.050 0.000 0.972 145 A CB -0.093 18.879 19.000 -0.047 0.000 1.153 145 A HN 0.296 nan 8.150 nan 0.000 0.559 146 S N 0.197 115.862 115.700 -0.058 0.000 2.614 146 S HA 0.613 5.084 4.470 0.002 0.000 0.265 146 S C 0.605 175.190 174.600 -0.027 0.000 1.303 146 S CA 0.032 58.205 58.200 -0.045 0.000 1.000 146 S CB 0.995 64.159 63.200 -0.060 0.000 0.935 146 S HN 1.321 nan 8.310 nan 0.000 0.551 147 A N 1.562 124.373 122.820 -0.014 0.000 2.561 147 A HA 0.347 4.669 4.320 0.002 0.000 0.251 147 A C 0.221 177.802 177.584 -0.005 0.000 1.062 147 A CA -0.490 51.543 52.037 -0.007 0.000 0.761 147 A CB -0.755 18.246 19.000 0.001 0.000 0.986 147 A HN 0.898 nan 8.150 nan 0.000 0.510 148 V N 5.054 124.961 119.914 -0.012 0.000 2.421 148 V HA -0.004 4.117 4.120 0.002 0.000 0.271 148 V C 1.511 177.596 176.094 -0.015 0.000 1.031 148 V CA 0.548 62.837 62.300 -0.018 0.000 1.032 148 V CB 0.462 32.270 31.823 -0.026 0.000 1.009 148 V HN 1.117 nan 8.190 nan 0.000 0.477 149 K N 3.434 123.826 120.400 -0.013 0.000 2.076 149 K HA 0.062 4.384 4.320 0.002 0.000 0.204 149 K C 0.549 177.130 176.600 -0.031 0.000 1.051 149 K CA 0.940 57.224 56.287 -0.006 0.000 0.949 149 K CB 0.393 32.900 32.500 0.011 0.000 0.726 149 K HN 0.706 nan 8.250 nan 0.000 0.443 150 E N -0.136 120.015 120.200 -0.082 0.000 2.383 150 E HA 0.228 4.579 4.350 0.002 0.000 0.275 150 E C -1.427 175.079 176.600 -0.156 0.000 0.918 150 E CA -0.717 55.595 56.400 -0.148 0.000 0.764 150 E CB 2.232 31.736 29.700 -0.325 0.000 1.252 150 E HN 0.052 nan 8.360 nan 0.000 0.449 151 R N 1.940 122.356 120.500 -0.139 0.000 2.476 151 R HA 0.445 4.786 4.340 0.002 0.000 0.305 151 R C -1.453 174.784 176.300 -0.104 0.000 0.965 151 R CA -0.703 55.335 56.100 -0.104 0.000 0.867 151 R CB 0.656 30.919 30.300 -0.060 0.000 1.176 151 R HN 0.198 nan 8.270 nan 0.000 0.447 152 L N 3.722 124.888 121.223 -0.096 0.000 2.325 152 L HA 0.409 4.750 4.340 0.002 0.000 0.281 152 L C -0.367 176.526 176.870 0.038 0.000 1.004 152 L CA -0.230 54.600 54.840 -0.016 0.000 0.823 152 L CB 1.823 43.834 42.059 -0.080 0.000 1.236 152 L HN 0.582 nan 8.230 nan 0.000 0.415 153 E N 1.521 121.765 120.200 0.073 0.000 2.174 153 E HA 0.528 4.880 4.350 0.002 0.000 0.282 153 E C -0.548 176.119 176.600 0.112 0.000 0.992 153 E CA -0.290 56.144 56.400 0.056 0.000 0.803 153 E CB 1.850 31.562 29.700 0.021 0.000 1.090 153 E HN 0.479 nan 8.360 nan 0.000 0.396 154 T N 1.400 116.009 114.554 0.091 0.000 2.906 154 T HA 0.130 4.481 4.350 0.002 0.000 0.295 154 T C 0.405 175.130 174.700 0.041 0.000 1.075 154 T CA -0.560 61.616 62.100 0.126 0.000 1.005 154 T CB 1.622 70.588 68.868 0.163 0.000 1.136 154 T HN 0.474 nan 8.240 nan 0.000 0.498 155 E N 1.193 121.414 120.200 0.035 0.000 2.435 155 E HA 0.080 4.431 4.350 0.002 0.000 0.195 155 E C -0.079 176.277 176.600 -0.406 0.000 1.029 155 E CA 0.899 57.209 56.400 -0.149 0.000 0.865 155 E CB 0.161 29.816 29.700 -0.076 0.000 0.833 155 E HN 0.616 nan 8.360 nan 0.000 0.510 156 H N -1.251 117.926 119.070 0.178 0.000 3.079 156 H HA 0.368 4.925 4.556 0.002 0.000 0.356 156 H C -0.920 174.492 175.328 0.140 0.000 1.221 156 H CA -0.719 55.434 56.048 0.174 0.000 1.185 156 H CB 0.958 30.942 29.762 0.369 0.000 1.882 156 H HN -0.082 nan 8.280 nan 0.000 0.543 157 I N 2.494 123.162 120.570 0.163 0.000 2.545 157 I HA 0.220 4.391 4.170 0.002 0.000 0.292 157 I C -0.923 175.285 176.117 0.151 0.000 1.040 157 I CA -0.855 60.515 61.300 0.116 0.000 1.068 157 I CB 2.610 40.623 38.000 0.021 0.000 1.251 157 I HN 0.143 nan 8.210 nan 0.000 0.424 158 L N 7.185 128.522 121.223 0.190 0.000 2.356 158 L HA 0.599 4.940 4.340 0.002 0.000 0.277 158 L C -1.297 175.649 176.870 0.128 0.000 0.996 158 L CA -0.252 54.714 54.840 0.210 0.000 0.822 158 L CB 1.545 43.744 42.059 0.233 0.000 1.256 158 L HN 0.427 nan 8.230 nan 0.000 0.413 159 L N 5.713 127.002 121.223 0.110 0.000 2.275 159 L HA 0.774 5.115 4.340 0.002 0.000 0.288 159 L C 0.343 177.267 176.870 0.090 0.000 1.046 159 L CA -0.310 54.578 54.840 0.080 0.000 0.805 159 L CB 1.508 43.605 42.059 0.063 0.000 1.193 159 L HN 0.836 nan 8.230 nan 0.000 0.426 160 A N 0.989 123.856 122.820 0.079 0.000 3.106 160 A HA 0.252 4.573 4.320 0.002 0.000 0.227 160 A C 0.903 178.531 177.584 0.073 0.000 0.920 160 A CA -0.234 51.853 52.037 0.083 0.000 1.088 160 A CB 0.081 19.134 19.000 0.089 0.000 1.233 160 A HN 0.684 nan 8.150 nan 0.000 0.503 161 S N -0.680 115.061 115.700 0.069 0.000 2.522 161 S HA 0.398 4.869 4.470 0.002 0.000 0.227 161 S C 1.436 176.096 174.600 0.100 0.000 0.986 161 S CA 0.846 59.084 58.200 0.065 0.000 0.929 161 S CB -0.346 62.887 63.200 0.056 0.000 0.769 161 S HN 2.225 nan 8.310 nan 0.000 0.529 162 G N 1.476 110.344 108.800 0.114 0.000 2.525 162 G HA2 -0.146 3.815 3.960 0.002 0.000 0.248 162 G HA3 -0.146 3.815 3.960 0.002 0.000 0.248 162 G C -0.138 174.867 174.900 0.175 0.000 1.238 162 G CA -0.091 45.096 45.100 0.146 0.000 0.926 162 G HN 1.497 nan 8.290 nan 0.000 0.574 163 S N -1.372 114.463 115.700 0.225 0.000 2.740 163 S HA 0.836 5.308 4.470 0.002 0.000 0.300 163 S C -0.837 174.010 174.600 0.411 0.000 1.147 163 S CA 0.111 58.466 58.200 0.259 0.000 0.871 163 S CB 2.728 66.046 63.200 0.197 0.000 1.173 163 S HN 1.736 nan 8.310 nan 0.000 0.510 164 W N 0.671 122.039 121.300 0.114 0.000 3.167 164 W HA 0.433 5.095 4.660 0.002 0.000 0.324 164 W C -3.343 173.242 176.519 0.110 0.000 1.230 164 W CA -2.213 55.204 57.345 0.120 0.000 1.184 164 W CB 1.693 31.230 29.460 0.129 0.000 1.414 164 W HN 0.495 nan 8.180 nan 0.000 0.551 165 P HA -0.036 nan 4.420 nan 0.000 0.267 165 P C -1.071 176.246 177.300 0.028 0.000 1.200 165 P CA 0.691 63.679 63.100 -0.187 0.000 0.772 165 P CB 0.404 31.890 31.700 -0.358 0.000 0.855 166 H N 3.341 122.406 119.070 -0.008 0.000 2.556 166 H HA 0.377 4.934 4.556 0.002 0.000 0.310 166 H C -0.628 174.707 175.328 0.012 0.000 1.057 166 H CA -0.421 55.651 56.048 0.040 0.000 1.264 166 H CB 0.249 30.041 29.762 0.050 0.000 1.404 166 H HN 0.163 nan 8.280 nan 0.000 0.462 167 M N 7.468 126.852 119.600 -0.360 0.000 2.157 167 M HA 0.265 4.746 4.480 0.002 0.000 0.354 167 M C -2.328 173.678 176.300 -0.490 0.000 1.170 167 M CA -2.387 52.720 55.300 -0.322 0.000 1.060 167 M CB 1.075 33.585 32.600 -0.150 0.000 1.615 167 M HN 0.612 nan 8.290 nan 0.000 0.460 168 P HA 0.102 nan 4.420 nan 0.000 0.271 168 P C -0.619 176.612 177.300 -0.114 0.000 1.218 168 P CA -0.275 62.703 63.100 -0.203 0.000 0.780 168 P CB 0.513 32.165 31.700 -0.079 0.000 0.901 169 N N 2.551 121.218 118.700 -0.056 0.000 2.807 169 N HA 0.230 4.971 4.740 0.002 0.000 0.259 169 N C -0.182 175.312 175.510 -0.026 0.000 1.149 169 N CA -0.452 52.578 53.050 -0.033 0.000 1.042 169 N CB -1.035 37.449 38.487 -0.005 0.000 1.367 169 N HN 0.332 nan 8.380 nan 0.000 0.516 170 I N -1.233 119.315 120.570 -0.038 0.000 2.846 170 I HA 0.717 4.888 4.170 0.002 0.000 0.307 170 I C -2.306 173.790 176.117 -0.035 0.000 1.053 170 I CA -2.831 58.450 61.300 -0.031 0.000 1.050 170 I CB 1.976 39.955 38.000 -0.036 0.000 1.239 170 I HN 0.117 nan 8.210 nan 0.000 0.439 171 P HA 0.122 nan 4.420 nan 0.000 0.262 171 P C 0.661 177.950 177.300 -0.019 0.000 1.199 171 P CA 0.832 63.919 63.100 -0.022 0.000 0.763 171 P CB 0.645 32.339 31.700 -0.010 0.000 0.790 172 G N 3.497 112.272 108.800 -0.041 0.000 2.144 172 G HA2 -0.296 3.665 3.960 0.002 0.000 0.218 172 G HA3 -0.296 3.665 3.960 0.002 0.000 0.218 172 G C 0.603 175.431 174.900 -0.119 0.000 0.988 172 G CA 0.050 45.124 45.100 -0.043 0.000 0.659 172 G HN 0.517 nan 8.290 nan 0.000 0.522 173 I N 1.784 122.285 120.570 -0.114 0.000 2.850 173 I HA -0.033 4.139 4.170 0.002 0.000 0.266 173 I C 2.424 178.458 176.117 -0.139 0.000 1.257 173 I CA 2.028 63.264 61.300 -0.105 0.000 1.465 173 I CB -0.014 37.933 38.000 -0.088 0.000 1.091 173 I HN 0.480 nan 8.210 nan 0.000 0.467 174 E N -0.852 119.200 120.200 -0.246 0.000 2.482 174 E HA -0.196 4.155 4.350 0.002 0.000 0.196 174 E C 0.893 177.340 176.600 -0.255 0.000 1.047 174 E CA 0.953 57.205 56.400 -0.247 0.000 0.869 174 E CB -0.702 28.834 29.700 -0.274 0.000 0.836 174 E HN 0.577 nan 8.360 nan 0.000 0.520 175 H N -0.131 118.927 119.070 -0.021 0.000 2.529 175 H HA 0.250 4.807 4.556 0.002 0.000 0.277 175 H C 0.174 175.478 175.328 -0.040 0.000 1.004 175 H CA -0.385 55.648 56.048 -0.025 0.000 1.167 175 H CB -0.098 29.649 29.762 -0.026 0.000 1.445 175 H HN 0.121 nan 8.280 nan 0.000 0.554 176 C N 1.495 120.804 119.300 0.015 0.000 2.399 176 C HA 0.619 5.080 4.460 0.002 0.000 0.348 176 C C 1.022 175.982 174.990 -0.050 0.000 1.183 176 C CA -0.855 58.143 59.018 -0.033 0.000 2.023 176 C CB 1.322 29.025 27.740 -0.061 0.000 2.361 176 C HN 0.414 nan 8.230 nan 0.000 0.521 177 I N 0.158 120.677 120.570 -0.084 0.000 3.170 177 I HA 0.842 5.013 4.170 0.002 0.000 0.312 177 I C 0.130 176.150 176.117 -0.162 0.000 1.085 177 I CA -0.217 61.021 61.300 -0.103 0.000 0.999 177 I CB 1.820 39.761 38.000 -0.100 0.000 1.233 177 I HN 0.675 nan 8.210 nan 0.000 0.467 178 S N 0.609 116.180 115.700 -0.215 0.000 2.748 178 S HA 0.360 4.831 4.470 0.002 0.000 0.299 178 S C 1.040 175.418 174.600 -0.370 0.000 1.119 178 S CA 0.037 58.067 58.200 -0.283 0.000 0.997 178 S CB 1.049 64.051 63.200 -0.331 0.000 1.223 178 S HN 0.866 nan 8.310 nan 0.000 0.541 179 S N 0.636 116.083 115.700 -0.422 0.000 2.402 179 S HA -0.159 4.312 4.470 0.002 0.000 0.229 179 S C 1.399 175.759 174.600 -0.399 0.000 1.021 179 S CA 1.225 59.075 58.200 -0.585 0.000 0.974 179 S CB -1.337 61.621 63.200 -0.403 0.000 0.800 179 S HN 0.755 nan 8.310 nan 0.000 0.484 180 N N 1.976 120.485 118.700 -0.318 0.000 2.037 180 N HA -0.178 4.563 4.740 0.002 0.000 0.196 180 N C 1.634 176.977 175.510 -0.278 0.000 1.034 180 N CA 1.840 54.677 53.050 -0.356 0.000 0.861 180 N CB -0.258 37.609 38.487 -1.032 0.000 1.039 180 N HN 0.479 nan 8.380 nan 0.000 0.427 181 E N 0.386 120.379 120.200 -0.346 0.000 2.208 181 E HA 0.037 4.388 4.350 0.002 0.000 0.193 181 E C 1.843 178.501 176.600 0.097 0.000 0.988 181 E CA 0.638 57.052 56.400 0.025 0.000 0.828 181 E CB -0.153 29.563 29.700 0.028 0.000 0.763 181 E HN 0.374 nan 8.360 nan 0.000 0.478 182 A N 0.226 122.964 122.820 -0.137 0.000 2.024 182 A HA -0.164 4.158 4.320 0.002 0.000 0.220 182 A C 1.486 179.049 177.584 -0.036 0.000 1.164 182 A CA 0.987 52.940 52.037 -0.141 0.000 0.643 182 A CB -0.716 17.904 19.000 -0.633 0.000 0.806 182 A HN 0.232 nan 8.150 nan 0.000 0.451 183 F N -2.447 117.536 119.950 0.056 0.000 2.699 183 F HA 0.032 4.560 4.527 0.002 0.000 0.298 183 F C 1.070 176.601 175.800 -0.448 0.000 1.154 183 F CA 0.781 58.674 58.000 -0.179 0.000 1.457 183 F CB -0.206 38.577 39.000 -0.362 0.000 1.106 183 F HN 0.326 nan 8.300 nan 0.000 0.585 184 Y N -1.084 119.440 120.300 0.373 0.000 2.588 184 Y HA 0.318 4.869 4.550 0.002 0.000 0.247 184 Y C 0.492 176.579 175.900 0.312 0.000 1.157 184 Y CA -0.948 57.347 58.100 0.325 0.000 1.215 184 Y CB -0.172 38.494 38.460 0.344 0.000 1.245 184 Y HN -0.270 nan 8.280 nan 0.000 0.534 185 L N 2.882 124.374 121.223 0.450 0.000 2.540 185 L HA -0.022 4.319 4.340 0.002 0.000 0.276 185 L C -1.359 175.802 176.870 0.485 0.000 1.212 185 L CA -0.894 54.190 54.840 0.407 0.000 0.893 185 L CB 0.549 42.821 42.059 0.355 0.000 1.138 185 L HN 0.018 nan 8.230 nan 0.000 0.491 186 P HA -0.101 nan 4.420 nan 0.000 0.219 186 P C -0.494 176.987 177.300 0.302 0.000 1.150 186 P CA 1.044 64.312 63.100 0.281 0.000 0.814 186 P CB 0.286 32.090 31.700 0.174 0.000 0.787 187 E N -1.998 118.277 120.200 0.125 0.000 2.412 187 E HA 0.397 4.748 4.350 0.002 0.000 0.279 187 E C -3.082 173.222 176.600 -0.494 0.000 0.984 187 E CA -2.639 53.722 56.400 -0.065 0.000 0.788 187 E CB 1.291 30.998 29.700 0.012 0.000 1.277 187 E HN -0.194 nan 8.360 nan 0.000 0.455 188 P HA 0.264 nan 4.420 nan 0.000 0.276 188 P C -2.466 174.589 177.300 -0.409 0.000 1.235 188 P CA -1.272 61.339 63.100 -0.814 0.000 0.772 188 P CB 0.107 31.477 31.700 -0.551 0.000 0.871 189 P HA 0.180 nan 4.420 nan 0.000 0.269 189 P C 1.084 178.272 177.300 -0.187 0.000 1.209 189 P CA -0.172 62.751 63.100 -0.294 0.000 0.776 189 P CB 0.675 32.134 31.700 -0.402 0.000 0.876 190 R N 2.261 122.693 120.500 -0.113 0.000 2.066 190 R HA 0.059 4.401 4.340 0.002 0.000 0.224 190 R C 0.148 176.427 176.300 -0.035 0.000 1.122 190 R CA 0.923 56.987 56.100 -0.060 0.000 0.974 190 R CB 0.279 30.553 30.300 -0.042 0.000 0.871 190 R HN 0.430 nan 8.270 nan 0.000 0.435 191 R N 0.682 121.172 120.500 -0.016 0.000 2.409 191 R HA 0.336 4.677 4.340 0.002 0.000 0.313 191 R C -1.510 174.849 176.300 0.098 0.000 0.953 191 R CA -0.443 55.706 56.100 0.082 0.000 0.849 191 R CB 2.536 32.891 30.300 0.091 0.000 1.171 191 R HN -0.010 nan 8.270 nan 0.000 0.458 192 V N 4.985 124.910 119.914 0.018 0.000 2.656 192 V HA 0.538 4.660 4.120 0.002 0.000 0.307 192 V C -1.488 174.457 176.094 -0.248 0.000 1.051 192 V CA -1.026 61.160 62.300 -0.189 0.000 0.893 192 V CB 2.003 33.514 31.823 -0.521 0.000 0.999 192 V HN 0.614 nan 8.190 nan 0.000 0.426 193 L N 5.603 126.508 121.223 -0.530 0.000 2.313 193 L HA 0.748 5.089 4.340 0.002 0.000 0.283 193 L C -0.141 176.523 176.870 -0.343 0.000 1.013 193 L CA 0.506 54.927 54.840 -0.699 0.000 0.816 193 L CB 1.873 43.141 42.059 -1.317 0.000 1.236 193 L HN 0.798 nan 8.230 nan 0.000 0.419 194 T N 4.744 119.192 114.554 -0.176 0.000 2.770 194 T HA 0.609 4.960 4.350 0.002 0.000 0.283 194 T C -1.028 173.642 174.700 -0.051 0.000 0.988 194 T CA -0.372 61.686 62.100 -0.070 0.000 0.957 194 T CB 0.636 69.539 68.868 0.059 0.000 0.930 194 T HN 0.375 nan 8.240 nan 0.000 0.443 195 V N 4.568 124.453 119.914 -0.048 0.000 2.370 195 V HA 0.893 5.014 4.120 0.002 0.000 0.279 195 V C 0.762 176.877 176.094 0.035 0.000 1.029 195 V CA -0.036 62.267 62.300 0.005 0.000 0.870 195 V CB 0.588 32.405 31.823 -0.011 0.000 0.984 195 V HN 1.245 nan 8.190 nan 0.000 0.451 196 G N 3.417 112.278 108.800 0.101 0.000 2.335 196 G HA2 0.377 4.338 3.960 0.002 0.000 0.592 196 G HA3 0.377 4.338 3.960 0.002 0.000 0.592 196 G C 0.085 175.000 174.900 0.025 0.000 1.442 196 G CA -0.264 44.902 45.100 0.111 0.000 0.976 196 G HN 1.055 nan 8.290 nan 0.000 0.652 197 G N -0.688 108.001 108.800 -0.184 0.000 3.377 197 G HA2 0.637 4.598 3.960 0.002 0.000 0.257 197 G HA3 0.637 4.598 3.960 0.002 0.000 0.257 197 G C 0.829 175.524 174.900 -0.342 0.000 1.038 197 G CA 1.198 45.979 45.100 -0.531 0.000 0.809 197 G HN 1.375 nan 8.290 nan 0.000 0.526 198 G N 0.130 108.832 108.800 -0.164 0.000 2.543 198 G HA2 0.391 4.352 3.960 0.002 0.000 0.290 198 G HA3 0.391 4.352 3.960 0.002 0.000 0.290 198 G C 0.903 175.788 174.900 -0.025 0.000 1.310 198 G CA -0.261 44.817 45.100 -0.037 0.000 1.025 198 G HN 0.256 nan 8.290 nan 0.000 0.502 199 F N -0.779 119.149 119.950 -0.036 0.000 2.126 199 F HA -0.071 4.457 4.527 0.002 0.000 0.299 199 F C 2.158 177.973 175.800 0.025 0.000 1.096 199 F CA 1.285 59.260 58.000 -0.040 0.000 1.255 199 F CB -0.545 38.467 39.000 0.020 0.000 0.997 199 F HN 0.191 nan 8.300 nan 0.000 0.479 200 I N 0.099 120.258 120.570 -0.685 0.000 2.226 200 I HA -0.267 3.904 4.170 0.002 0.000 0.245 200 I C 2.839 178.948 176.117 -0.014 0.000 1.100 200 I CA 1.518 62.593 61.300 -0.374 0.000 1.374 200 I CB -0.725 36.990 38.000 -0.474 0.000 1.057 200 I HN 0.388 nan 8.210 nan 0.000 0.413 201 S N 0.404 116.065 115.700 -0.065 0.000 2.345 201 S HA -0.134 4.337 4.470 0.002 0.000 0.220 201 S C 2.128 176.751 174.600 0.039 0.000 1.031 201 S CA 1.334 59.537 58.200 0.006 0.000 0.996 201 S CB -0.213 62.967 63.200 -0.034 0.000 0.882 201 S HN 0.209 nan 8.310 nan 0.000 0.445 202 V N 1.860 121.768 119.914 -0.009 0.000 2.332 202 V HA -0.178 3.943 4.120 0.002 0.000 0.248 202 V C 2.427 178.520 176.094 -0.003 0.000 1.055 202 V CA 2.183 64.474 62.300 -0.016 0.000 1.038 202 V CB -0.756 31.029 31.823 -0.063 0.000 0.651 202 V HN 0.536 nan 8.190 nan 0.000 0.450 203 E N -0.756 119.442 120.200 -0.004 0.000 2.047 203 E HA -0.182 4.169 4.350 0.002 0.000 0.191 203 E C 2.085 178.562 176.600 -0.205 0.000 0.987 203 E CA 1.401 57.756 56.400 -0.075 0.000 0.799 203 E CB -0.205 29.454 29.700 -0.068 0.000 0.752 203 E HN 0.585 nan 8.360 nan 0.000 0.449 204 F N 0.851 120.702 119.950 -0.166 0.000 2.234 204 F HA -0.091 4.438 4.527 0.002 0.000 0.299 204 F C 2.334 178.001 175.800 -0.222 0.000 1.087 204 F CA 0.898 58.689 58.000 -0.348 0.000 1.340 204 F CB -0.326 38.461 39.000 -0.354 0.000 1.031 204 F HN 0.005 nan 8.300 nan 0.000 0.500 205 A N 0.208 123.117 122.820 0.148 0.000 1.908 205 A HA -0.126 4.195 4.320 0.002 0.000 0.218 205 A C 2.575 180.228 177.584 0.115 0.000 1.181 205 A CA 1.900 54.046 52.037 0.181 0.000 0.627 205 A CB -1.584 17.482 19.000 0.109 0.000 0.818 205 A HN 0.401 nan 8.150 nan 0.000 0.445 206 G N -0.114 108.705 108.800 0.032 0.000 2.418 206 G HA2 -0.163 3.798 3.960 0.002 0.000 0.217 206 G HA3 -0.163 3.798 3.960 0.002 0.000 0.217 206 G C 1.531 176.455 174.900 0.040 0.000 1.158 206 G CA 1.075 46.189 45.100 0.024 0.000 0.771 206 G HN 0.485 nan 8.290 nan 0.000 0.545 207 I N -0.172 120.368 120.570 -0.049 0.000 2.179 207 I HA -0.130 4.041 4.170 0.002 0.000 0.242 207 I C 2.419 178.655 176.117 0.198 0.000 1.088 207 I CA 0.959 62.252 61.300 -0.011 0.000 1.357 207 I CB -0.268 37.536 38.000 -0.328 0.000 1.051 207 I HN 0.043 nan 8.210 nan 0.000 0.409 208 F N 0.872 120.960 119.950 0.231 0.000 2.206 208 F HA -0.152 4.376 4.527 0.002 0.000 0.298 208 F C 2.335 178.217 175.800 0.136 0.000 1.090 208 F CA 1.182 59.280 58.000 0.164 0.000 1.323 208 F CB -1.231 37.813 39.000 0.074 0.000 1.028 208 F HN 0.127 nan 8.300 nan 0.000 0.492 209 N N 0.557 119.427 118.700 0.283 0.000 2.205 209 N HA -0.160 4.581 4.740 0.002 0.000 0.186 209 N C 1.745 177.338 175.510 0.139 0.000 1.015 209 N CA 1.431 54.584 53.050 0.171 0.000 0.862 209 N CB -0.222 38.334 38.487 0.115 0.000 0.986 209 N HN 0.190 nan 8.380 nan 0.000 0.429 210 A N -1.348 121.567 122.820 0.158 0.000 1.935 210 A HA 0.036 4.357 4.320 0.002 0.000 0.214 210 A C 1.142 178.700 177.584 -0.043 0.000 1.178 210 A CA 0.695 52.751 52.037 0.032 0.000 0.640 210 A CB -0.519 18.476 19.000 -0.008 0.000 0.825 210 A HN 0.429 nan 8.150 nan 0.000 0.447 211 Y N 1.031 121.454 120.300 0.205 0.000 2.493 211 Y HA 0.152 4.703 4.550 0.002 0.000 0.275 211 Y C 0.857 176.838 175.900 0.134 0.000 1.183 211 Y CA -0.228 58.012 58.100 0.233 0.000 1.258 211 Y CB 0.018 38.755 38.460 0.461 0.000 1.108 211 Y HN 0.327 nan 8.280 nan 0.000 0.521 212 K N 0.649 121.166 120.400 0.194 0.000 2.355 212 K HA 0.257 4.578 4.320 0.002 0.000 0.270 212 K C -2.658 173.983 176.600 0.069 0.000 1.003 212 K CA -1.611 54.734 56.287 0.097 0.000 0.957 212 K CB 0.174 32.721 32.500 0.079 0.000 0.939 212 K HN -0.089 nan 8.250 nan 0.000 0.482 213 P HA -0.107 nan 4.420 nan 0.000 0.272 213 P C 0.162 177.479 177.300 0.029 0.000 1.248 213 P CA -0.392 62.727 63.100 0.032 0.000 0.799 213 P CB 0.442 32.149 31.700 0.011 0.000 0.997 214 K N 0.092 120.508 120.400 0.026 0.000 2.044 214 K HA -0.174 4.147 4.320 0.002 0.000 0.210 214 K C 0.179 176.787 176.600 0.015 0.000 1.049 214 K CA 1.895 58.195 56.287 0.022 0.000 0.927 214 K CB -0.520 31.991 32.500 0.020 0.000 0.713 214 K HN 0.283 nan 8.250 nan 0.000 0.443 215 D N 1.528 121.933 120.400 0.009 0.000 2.738 215 D HA 0.164 4.805 4.640 0.002 0.000 0.246 215 D C 0.052 176.353 176.300 0.003 0.000 1.270 215 D CA -0.037 53.965 54.000 0.003 0.000 0.833 215 D CB 0.660 41.458 40.800 -0.003 0.000 1.040 215 D HN 0.400 nan 8.370 nan 0.000 0.487 216 G N 0.493 109.299 108.800 0.010 0.000 2.537 216 G HA2 0.356 4.317 3.960 0.002 0.000 0.273 216 G HA3 0.356 4.317 3.960 0.002 0.000 0.273 216 G C -0.280 174.635 174.900 0.024 0.000 1.189 216 G CA -0.075 45.032 45.100 0.012 0.000 0.881 216 G HN 0.060 nan 8.290 nan 0.000 0.535 217 Q N -0.822 119.000 119.800 0.037 0.000 2.320 217 Q HA 0.508 4.849 4.340 0.002 0.000 0.272 217 Q C -1.483 174.565 176.000 0.080 0.000 1.023 217 Q CA -0.545 55.292 55.803 0.057 0.000 0.855 217 Q CB 2.297 31.071 28.738 0.059 0.000 1.367 217 Q HN 0.458 nan 8.270 nan 0.000 0.406 218 V N 3.083 123.047 119.914 0.084 0.000 2.459 218 V HA 0.725 4.847 4.120 0.002 0.000 0.295 218 V C -0.585 175.562 176.094 0.089 0.000 1.029 218 V CA -0.458 61.895 62.300 0.088 0.000 0.874 218 V CB 1.973 33.868 31.823 0.120 0.000 0.985 218 V HN 0.893 nan 8.190 nan 0.000 0.438 219 T N 6.047 120.646 114.554 0.075 0.000 2.824 219 T HA 0.619 4.970 4.350 0.002 0.000 0.282 219 T C -0.682 174.017 174.700 -0.000 0.000 0.993 219 T CA -0.325 61.815 62.100 0.066 0.000 0.967 219 T CB 1.603 70.569 68.868 0.164 0.000 0.960 219 T HN 0.536 nan 8.240 nan 0.000 0.441 220 L N 3.922 125.157 121.223 0.021 0.000 2.322 220 L HA 0.804 5.145 4.340 0.002 0.000 0.281 220 L C -0.516 176.377 176.870 0.037 0.000 1.014 220 L CA -0.637 54.216 54.840 0.022 0.000 0.815 220 L CB 0.550 42.629 42.059 0.033 0.000 1.247 220 L HN 0.992 nan 8.230 nan 0.000 0.421 221 C N 2.752 122.087 119.300 0.059 0.000 2.634 221 C HA 0.724 5.186 4.460 0.002 0.000 0.313 221 C C -0.982 174.119 174.990 0.185 0.000 1.198 221 C CA -0.919 58.154 59.018 0.091 0.000 1.605 221 C CB 1.055 28.852 27.740 0.097 0.000 2.196 221 C HN 0.821 nan 8.230 nan 0.000 0.486 222 Y N 2.665 122.972 120.300 0.011 0.000 2.492 222 Y HA 0.586 5.137 4.550 0.002 0.000 0.346 222 Y C 1.190 177.106 175.900 0.025 0.000 0.997 222 Y CA -1.197 56.916 58.100 0.022 0.000 1.025 222 Y CB 1.599 40.069 38.460 0.017 0.000 1.263 222 Y HN 0.920 nan 8.280 nan 0.000 0.454 223 R N 1.950 122.144 120.500 -0.510 0.000 2.193 223 R HA 0.262 4.603 4.340 0.002 0.000 0.213 223 R C 0.717 176.648 176.300 -0.616 0.000 1.055 223 R CA 0.819 56.666 56.100 -0.422 0.000 0.995 223 R CB -0.205 29.956 30.300 -0.231 0.000 0.893 223 R HN 0.674 nan 8.270 nan 0.000 0.459 224 G N 1.239 109.244 108.800 -1.326 0.000 2.508 224 G HA2 0.037 3.998 3.960 0.002 0.000 0.278 224 G HA3 0.037 3.998 3.960 0.002 0.000 0.278 224 G C 0.160 174.887 174.900 -0.288 0.000 1.389 224 G CA -0.283 44.401 45.100 -0.693 0.000 1.050 224 G HN 0.401 nan 8.290 nan 0.000 0.522 225 E N -1.684 118.509 120.200 -0.012 0.000 2.472 225 E HA 0.219 4.570 4.350 0.002 0.000 0.196 225 E C 0.519 177.202 176.600 0.139 0.000 1.033 225 E CA 0.146 56.575 56.400 0.048 0.000 0.886 225 E CB 0.422 30.139 29.700 0.028 0.000 0.944 225 E HN 0.302 nan 8.360 nan 0.000 0.492 226 M N 1.733 121.494 119.600 0.269 0.000 2.365 226 M HA 0.283 4.764 4.480 0.002 0.000 0.288 226 M C -1.101 175.317 176.300 0.198 0.000 1.152 226 M CA -0.893 54.529 55.300 0.203 0.000 0.948 226 M CB 2.330 35.007 32.600 0.128 0.000 1.729 226 M HN 0.122 nan 8.290 nan 0.000 0.487 227 I N 1.601 122.194 120.570 0.038 0.000 3.161 227 I HA 0.153 4.324 4.170 0.002 0.000 0.284 227 I C -0.056 175.953 176.117 -0.179 0.000 1.252 227 I CA -0.452 60.721 61.300 -0.211 0.000 1.374 227 I CB 0.136 38.044 38.000 -0.153 0.000 1.359 227 I HN 0.900 nan 8.210 nan 0.000 0.606 228 L N 1.569 122.632 121.223 -0.267 0.000 3.664 228 L HA -0.200 4.141 4.340 0.002 0.000 0.560 228 L C 0.604 177.555 176.870 0.135 0.000 1.285 228 L CA 0.447 55.220 54.840 -0.111 0.000 0.864 228 L CB -1.297 40.577 42.059 -0.308 0.000 1.512 228 L HN 0.895 nan 8.230 nan 0.000 0.853 229 R N 1.050 121.601 120.500 0.085 0.000 2.537 229 R HA 0.420 4.762 4.340 0.002 0.000 0.280 229 R C 1.218 177.641 176.300 0.205 0.000 1.058 229 R CA 0.745 56.941 56.100 0.159 0.000 1.057 229 R CB 0.865 31.267 30.300 0.171 0.000 0.973 229 R HN 0.493 nan 8.270 nan 0.000 0.438 230 G N 2.375 111.253 108.800 0.130 0.000 2.218 230 G HA2 -0.238 3.723 3.960 0.002 0.000 0.216 230 G HA3 -0.238 3.723 3.960 0.002 0.000 0.216 230 G C -0.326 174.464 174.900 -0.183 0.000 0.994 230 G CA -0.130 44.957 45.100 -0.022 0.000 0.637 230 G HN 0.501 nan 8.290 nan 0.000 0.505 231 F N 1.603 121.539 119.950 -0.024 0.000 2.411 231 F HA 0.535 5.063 4.527 0.002 0.000 0.324 231 F C 0.805 176.546 175.800 -0.098 0.000 1.086 231 F CA -0.821 57.141 58.000 -0.064 0.000 1.028 231 F CB 0.593 39.561 39.000 -0.053 0.000 1.284 231 F HN 0.009 nan 8.300 nan 0.000 0.501 232 D N 0.645 121.027 120.400 -0.029 0.000 2.493 232 D HA -0.093 4.548 4.640 0.002 0.000 0.240 232 D C 1.071 177.352 176.300 -0.033 0.000 1.142 232 D CA 0.134 54.038 54.000 -0.160 0.000 0.872 232 D CB 0.597 41.178 40.800 -0.364 0.000 1.173 232 D HN 0.765 nan 8.370 nan 0.000 0.467 233 H N 1.413 120.490 119.070 0.012 0.000 2.421 233 H HA -0.098 4.460 4.556 0.002 0.000 0.298 233 H C 1.414 176.764 175.328 0.036 0.000 1.087 233 H CA 1.798 57.868 56.048 0.037 0.000 1.330 233 H CB -0.343 29.447 29.762 0.046 0.000 1.388 233 H HN 0.292 nan 8.280 nan 0.000 0.526 234 T N 1.054 115.359 114.554 -0.414 0.000 2.746 234 T HA -0.078 4.273 4.350 0.002 0.000 0.267 234 T C 1.867 176.519 174.700 -0.080 0.000 1.039 234 T CA 1.269 63.256 62.100 -0.188 0.000 1.142 234 T CB -0.256 68.491 68.868 -0.202 0.000 0.866 234 T HN 0.111 nan 8.240 nan 0.000 0.444 235 L N 0.916 122.089 121.223 -0.083 0.000 2.046 235 L HA 0.007 4.349 4.340 0.002 0.000 0.208 235 L C 2.582 179.425 176.870 -0.046 0.000 1.077 235 L CA 1.591 56.395 54.840 -0.059 0.000 0.747 235 L CB -0.616 41.426 42.059 -0.029 0.000 0.896 235 L HN 0.146 nan 8.230 nan 0.000 0.432 236 R N -0.660 119.834 120.500 -0.010 0.000 2.081 236 R HA -0.155 4.186 4.340 0.002 0.000 0.235 236 R C 2.176 178.479 176.300 0.004 0.000 1.131 236 R CA 1.453 57.552 56.100 -0.002 0.000 0.960 236 R CB -0.340 29.992 30.300 0.053 0.000 0.856 236 R HN 0.456 nan 8.270 nan 0.000 0.436 237 E N 0.232 120.449 120.200 0.028 0.000 2.047 237 E HA -0.167 4.185 4.350 0.002 0.000 0.191 237 E C 2.008 178.613 176.600 0.008 0.000 0.987 237 E CA 0.825 57.245 56.400 0.032 0.000 0.799 237 E CB 0.091 29.826 29.700 0.058 0.000 0.752 237 E HN 0.230 nan 8.360 nan 0.000 0.449 238 E N 0.608 120.803 120.200 -0.008 0.000 2.106 238 E HA -0.147 4.204 4.350 0.002 0.000 0.192 238 E C 2.133 178.716 176.600 -0.029 0.000 0.984 238 E CA 0.478 56.866 56.400 -0.019 0.000 0.806 238 E CB -0.150 29.526 29.700 -0.041 0.000 0.750 238 E HN 0.136 nan 8.360 nan 0.000 0.458 239 L N 1.061 122.255 121.223 -0.048 0.000 2.093 239 L HA -0.109 4.233 4.340 0.002 0.000 0.208 239 L C 2.146 178.995 176.870 -0.035 0.000 1.085 239 L CA 1.718 56.524 54.840 -0.057 0.000 0.755 239 L CB -0.833 41.169 42.059 -0.094 0.000 0.904 239 L HN 0.023 nan 8.230 nan 0.000 0.435 240 T N -0.371 114.167 114.554 -0.026 0.000 2.684 240 T HA -0.236 4.116 4.350 0.002 0.000 0.267 240 T C 1.884 176.577 174.700 -0.012 0.000 1.036 240 T CA 1.956 64.047 62.100 -0.015 0.000 1.148 240 T CB -0.163 68.705 68.868 -0.001 0.000 0.863 240 T HN 0.325 nan 8.240 nan 0.000 0.436 241 K N 0.741 121.138 120.400 -0.006 0.000 2.147 241 K HA -0.042 4.279 4.320 0.002 0.000 0.205 241 K C 2.607 179.202 176.600 -0.007 0.000 1.049 241 K CA 1.082 57.365 56.287 -0.007 0.000 0.936 241 K CB -0.056 32.449 32.500 0.009 0.000 0.722 241 K HN 0.417 nan 8.250 nan 0.000 0.446 242 Q N 0.227 120.042 119.800 0.026 0.000 2.187 242 Q HA 0.012 4.353 4.340 0.002 0.000 0.199 242 Q C 2.065 178.080 176.000 0.024 0.000 0.957 242 Q CA 0.717 56.572 55.803 0.087 0.000 0.857 242 Q CB 0.122 28.928 28.738 0.113 0.000 0.929 242 Q HN 0.281 nan 8.270 nan 0.000 0.453 243 L N 0.470 121.691 121.223 -0.003 0.000 2.056 243 L HA -0.149 4.192 4.340 0.002 0.000 0.207 243 L C 2.679 179.528 176.870 -0.035 0.000 1.078 243 L CA 1.631 56.464 54.840 -0.012 0.000 0.749 243 L CB -0.797 41.254 42.059 -0.012 0.000 0.901 243 L HN 0.392 nan 8.230 nan 0.000 0.433 244 T N -2.714 111.813 114.554 -0.046 0.000 2.867 244 T HA -0.066 4.286 4.350 0.002 0.000 0.268 244 T C 1.914 176.543 174.700 -0.118 0.000 1.057 244 T CA 0.810 62.874 62.100 -0.060 0.000 1.136 244 T CB -0.307 68.532 68.868 -0.047 0.000 0.874 244 T HN 0.286 nan 8.240 nan 0.000 0.466 245 A N 1.866 124.569 122.820 -0.194 0.000 2.070 245 A HA -0.013 4.308 4.320 0.002 0.000 0.220 245 A C 2.080 179.423 177.584 -0.401 0.000 1.159 245 A CA 1.272 53.066 52.037 -0.406 0.000 0.656 245 A CB -0.905 17.624 19.000 -0.785 0.000 0.800 245 A HN 0.687 nan 8.150 nan 0.000 0.453 246 N N -1.084 117.490 118.700 -0.210 0.000 2.295 246 N HA 0.245 4.986 4.740 0.002 0.000 0.221 246 N C 0.846 176.325 175.510 -0.052 0.000 1.129 246 N CA 0.498 53.488 53.050 -0.100 0.000 0.836 246 N CB -0.047 38.441 38.487 0.002 0.000 1.040 246 N HN 0.483 nan 8.380 nan 0.000 0.494 247 G N 0.991 109.752 108.800 -0.066 0.000 2.157 247 G HA2 -0.242 3.719 3.960 0.002 0.000 0.248 247 G HA3 -0.242 3.719 3.960 0.002 0.000 0.248 247 G C 0.044 174.942 174.900 -0.002 0.000 0.979 247 G CA -0.219 44.864 45.100 -0.030 0.000 0.650 247 G HN 0.295 nan 8.290 nan 0.000 0.529 248 I N 1.203 121.774 120.570 0.001 0.000 2.395 248 I HA 0.252 4.424 4.170 0.002 0.000 0.289 248 I C 0.799 176.926 176.117 0.016 0.000 1.023 248 I CA -0.326 60.988 61.300 0.023 0.000 1.350 248 I CB 1.098 39.115 38.000 0.028 0.000 1.409 248 I HN 0.127 nan 8.210 nan 0.000 0.507 249 Q N 6.338 126.156 119.800 0.031 0.000 2.256 249 Q HA 0.532 4.873 4.340 0.002 0.000 0.254 249 Q C -0.866 175.148 176.000 0.023 0.000 0.916 249 Q CA -0.304 55.514 55.803 0.024 0.000 0.932 249 Q CB 2.057 30.819 28.738 0.040 0.000 1.207 249 Q HN 0.529 nan 8.270 nan 0.000 0.426 250 I N 3.879 124.455 120.570 0.011 0.000 2.389 250 I HA 0.284 4.455 4.170 0.002 0.000 0.288 250 I C -0.726 175.392 176.117 0.001 0.000 0.999 250 I CA -0.580 60.729 61.300 0.015 0.000 1.129 250 I CB 1.136 39.146 38.000 0.016 0.000 1.288 250 I HN 0.385 nan 8.210 nan 0.000 0.444 251 L N 6.804 128.022 121.223 -0.008 0.000 2.301 251 L HA 0.396 4.737 4.340 0.002 0.000 0.278 251 L C 0.333 177.187 176.870 -0.026 0.000 1.022 251 L CA -0.479 54.327 54.840 -0.057 0.000 0.854 251 L CB 1.203 43.171 42.059 -0.151 0.000 1.226 251 L HN 0.619 nan 8.230 nan 0.000 0.429 252 T N -1.245 113.302 114.554 -0.011 0.000 2.902 252 T HA 0.353 4.705 4.350 0.002 0.000 0.280 252 T C 0.469 175.133 174.700 -0.059 0.000 0.992 252 T CA -0.831 61.273 62.100 0.007 0.000 1.015 252 T CB 1.423 70.322 68.868 0.052 0.000 1.044 252 T HN 0.558 nan 8.240 nan 0.000 0.520 253 K N 0.071 120.410 120.400 -0.103 0.000 3.016 253 K HA -0.140 4.181 4.320 0.002 0.000 0.262 253 K C -0.443 176.104 176.600 -0.089 0.000 1.043 253 K CA 0.815 57.035 56.287 -0.111 0.000 0.761 253 K CB -0.849 31.607 32.500 -0.074 0.000 1.230 253 K HN 0.647 nan 8.250 nan 0.000 0.485 254 E N 0.615 120.763 120.200 -0.086 0.000 2.248 254 E HA 0.382 4.734 4.350 0.002 0.000 0.267 254 E C -1.100 175.547 176.600 0.077 0.000 0.877 254 E CA -0.818 55.548 56.400 -0.057 0.000 0.759 254 E CB 1.947 31.489 29.700 -0.263 0.000 1.182 254 E HN 0.152 nan 8.360 nan 0.000 0.418 255 N N 2.183 121.017 118.700 0.223 0.000 2.425 255 N HA 0.348 5.090 4.740 0.002 0.000 0.289 255 N C -3.024 172.643 175.510 0.262 0.000 1.074 255 N CA -1.807 51.366 53.050 0.205 0.000 0.905 255 N CB 1.991 40.526 38.487 0.081 0.000 1.586 255 N HN -0.009 nan 8.380 nan 0.000 0.490 256 P HA 0.154 nan 4.420 nan 0.000 0.264 256 P C -0.439 176.826 177.300 -0.059 0.000 1.193 256 P CA 0.026 63.056 63.100 -0.117 0.000 0.763 256 P CB 0.963 32.552 31.700 -0.185 0.000 0.810 257 A N 4.684 127.454 122.820 -0.084 0.000 1.920 257 A HA 0.141 4.462 4.320 0.002 0.000 0.209 257 A C 0.447 177.999 177.584 -0.055 0.000 1.229 257 A CA 1.181 53.195 52.037 -0.038 0.000 0.671 257 A CB -0.177 18.816 19.000 -0.013 0.000 0.886 257 A HN 0.591 nan 8.150 nan 0.000 0.461 258 K N -1.924 118.425 120.400 -0.086 0.000 2.556 258 K HA 0.690 5.012 4.320 0.002 0.000 0.274 258 K C -1.750 174.804 176.600 -0.076 0.000 0.966 258 K CA -0.762 55.489 56.287 -0.061 0.000 0.865 258 K CB 2.142 34.623 32.500 -0.032 0.000 1.444 258 K HN -0.099 nan 8.250 nan 0.000 0.433 259 V N 1.783 121.683 119.914 -0.023 0.000 2.483 259 V HA 0.378 4.499 4.120 0.002 0.000 0.297 259 V C -1.049 175.099 176.094 0.089 0.000 1.027 259 V CA -0.500 61.807 62.300 0.012 0.000 0.855 259 V CB 1.369 33.216 31.823 0.039 0.000 0.995 259 V HN 0.922 nan 8.190 nan 0.000 0.424 260 E N 5.178 125.392 120.200 0.023 0.000 2.272 260 E HA 0.662 5.013 4.350 0.002 0.000 0.269 260 E C -1.406 175.104 176.600 -0.149 0.000 0.877 260 E CA -1.124 55.273 56.400 -0.004 0.000 0.755 260 E CB 2.637 32.333 29.700 -0.006 0.000 1.192 260 E HN 0.445 nan 8.360 nan 0.000 0.422 261 L N 0.536 121.544 121.223 -0.357 0.000 2.326 261 L HA 0.467 4.808 4.340 0.002 0.000 0.278 261 L C -0.294 176.472 176.870 -0.173 0.000 1.092 261 L CA -0.563 54.080 54.840 -0.327 0.000 0.810 261 L CB -0.232 41.539 42.059 -0.480 0.000 1.153 261 L HN 0.418 nan 8.230 nan 0.000 0.439 262 N N 1.163 119.788 118.700 -0.126 0.000 2.347 262 N HA 0.485 5.227 4.740 0.002 0.000 0.253 262 N C 1.292 176.755 175.510 -0.077 0.000 1.274 262 N CA 0.333 53.332 53.050 -0.086 0.000 0.941 262 N CB 0.659 39.102 38.487 -0.074 0.000 1.200 262 N HN 0.879 nan 8.380 nan 0.000 0.514 263 A N 0.354 123.140 122.820 -0.057 0.000 1.917 263 A HA -0.240 4.081 4.320 0.002 0.000 0.219 263 A C 1.263 178.821 177.584 -0.043 0.000 1.182 263 A CA 2.086 54.096 52.037 -0.045 0.000 0.633 263 A CB -0.840 18.139 19.000 -0.035 0.000 0.819 263 A HN 0.790 nan 8.150 nan 0.000 0.448 264 D N -1.652 118.720 120.400 -0.046 0.000 2.218 264 D HA 0.212 4.853 4.640 0.002 0.000 0.204 264 D C 1.484 177.758 176.300 -0.043 0.000 0.976 264 D CA 1.732 55.708 54.000 -0.041 0.000 0.853 264 D CB -0.172 40.602 40.800 -0.044 0.000 0.939 264 D HN 0.732 nan 8.370 nan 0.000 0.481 265 G N -0.490 108.276 108.800 -0.057 0.000 2.218 265 G HA2 -0.264 3.697 3.960 0.002 0.000 0.216 265 G HA3 -0.264 3.697 3.960 0.002 0.000 0.216 265 G C 0.589 175.447 174.900 -0.070 0.000 0.994 265 G CA 0.244 45.307 45.100 -0.061 0.000 0.637 265 G HN 0.518 nan 8.290 nan 0.000 0.505 266 S N -0.338 115.322 115.700 -0.066 0.000 2.606 266 S HA 0.679 5.151 4.470 0.002 0.000 0.257 266 S C -0.090 174.464 174.600 -0.077 0.000 1.327 266 S CA 0.181 58.345 58.200 -0.060 0.000 0.984 266 S CB 1.614 64.777 63.200 -0.061 0.000 0.941 266 S HN 0.334 nan 8.310 nan 0.000 0.576 267 K N 0.407 120.780 120.400 -0.046 0.000 2.345 267 K HA 0.569 4.890 4.320 0.002 0.000 0.255 267 K C -0.737 175.848 176.600 -0.024 0.000 0.934 267 K CA -0.193 56.068 56.287 -0.043 0.000 0.801 267 K CB 2.033 34.538 32.500 0.009 0.000 1.137 267 K HN 0.568 nan 8.250 nan 0.000 0.424 268 S N 1.658 117.329 115.700 -0.048 0.000 2.480 268 S HA 0.540 5.012 4.470 0.002 0.000 0.286 268 S C -0.904 173.673 174.600 -0.039 0.000 1.180 268 S CA -0.642 57.527 58.200 -0.052 0.000 1.075 268 S CB 0.519 63.684 63.200 -0.058 0.000 0.996 268 S HN 0.275 nan 8.310 nan 0.000 0.487 269 V N 4.872 124.759 119.914 -0.044 0.000 2.448 269 V HA 0.453 4.574 4.120 0.002 0.000 0.295 269 V C -0.064 175.871 176.094 -0.265 0.000 1.025 269 V CA -0.654 61.547 62.300 -0.165 0.000 0.859 269 V CB 1.896 33.606 31.823 -0.189 0.000 0.988 269 V HN 0.891 nan 8.190 nan 0.000 0.431 270 T N 5.628 120.029 114.554 -0.254 0.000 2.771 270 T HA 0.628 4.979 4.350 0.002 0.000 0.281 270 T C -0.437 174.112 174.700 -0.253 0.000 0.982 270 T CA -0.109 61.899 62.100 -0.154 0.000 0.978 270 T CB 0.600 69.437 68.868 -0.052 0.000 0.930 270 T HN 0.258 nan 8.240 nan 0.000 0.447 271 F N 1.214 121.188 119.950 0.040 0.000 2.370 271 F HA 0.296 4.824 4.527 0.002 0.000 0.324 271 F C 1.953 177.764 175.800 0.017 0.000 1.116 271 F CA -0.783 57.236 58.000 0.032 0.000 1.123 271 F CB 0.669 39.691 39.000 0.037 0.000 1.238 271 F HN 0.656 nan 8.300 nan 0.000 0.536 272 E N 0.203 120.519 120.200 0.195 0.000 2.219 272 E HA -0.196 4.155 4.350 0.002 0.000 0.198 272 E C 1.968 178.625 176.600 0.096 0.000 0.998 272 E CA 1.614 58.077 56.400 0.106 0.000 0.818 272 E CB -0.112 29.635 29.700 0.079 0.000 0.741 272 E HN 0.645 nan 8.360 nan 0.000 0.477 273 S N -1.091 114.682 115.700 0.121 0.000 2.515 273 S HA 0.054 4.525 4.470 0.002 0.000 0.231 273 S C 1.678 176.323 174.600 0.075 0.000 0.987 273 S CA 0.593 58.838 58.200 0.075 0.000 0.936 273 S CB 0.394 63.622 63.200 0.048 0.000 0.766 273 S HN 0.421 nan 8.310 nan 0.000 0.528 274 G N 0.800 109.663 108.800 0.105 0.000 2.232 274 G HA2 -0.213 3.748 3.960 0.002 0.000 0.226 274 G HA3 -0.213 3.748 3.960 0.002 0.000 0.226 274 G C 0.077 175.045 174.900 0.115 0.000 0.996 274 G CA -0.113 45.037 45.100 0.084 0.000 0.626 274 G HN 0.450 nan 8.290 nan 0.000 0.509 275 K N 0.886 121.385 120.400 0.164 0.000 2.485 275 K HA 0.332 4.653 4.320 0.002 0.000 0.277 275 K C 0.151 176.946 176.600 0.325 0.000 0.990 275 K CA 0.422 56.830 56.287 0.201 0.000 0.994 275 K CB 1.112 33.698 32.500 0.143 0.000 0.906 275 K HN 0.449 nan 8.250 nan 0.000 0.488 276 K N 2.594 123.128 120.400 0.225 0.000 2.427 276 K HA 0.475 4.796 4.320 0.002 0.000 0.252 276 K C -1.075 175.606 176.600 0.135 0.000 0.931 276 K CA -0.423 55.962 56.287 0.163 0.000 0.793 276 K CB 1.245 33.782 32.500 0.062 0.000 1.211 276 K HN 0.469 nan 8.250 nan 0.000 0.426 277 M N 2.065 121.722 119.600 0.094 0.000 2.520 277 M HA 0.291 4.772 4.480 0.002 0.000 0.280 277 M C -1.730 174.366 176.300 -0.340 0.000 1.232 277 M CA -0.867 54.373 55.300 -0.100 0.000 0.892 277 M CB 2.428 35.014 32.600 -0.024 0.000 1.728 277 M HN 0.523 nan 8.290 nan 0.000 0.475 278 D N 1.453 121.529 120.400 -0.540 0.000 2.185 278 D HA 0.708 5.349 4.640 0.002 0.000 0.247 278 D C -1.397 174.404 176.300 -0.833 0.000 1.027 278 D CA 0.139 53.851 54.000 -0.480 0.000 0.861 278 D CB 1.932 42.579 40.800 -0.256 0.000 1.202 278 D HN 0.205 nan 8.370 nan 0.000 0.453 279 F N -0.177 119.746 119.950 -0.045 0.000 2.629 279 F HA 0.216 4.744 4.527 0.002 0.000 0.316 279 F C 1.224 176.975 175.800 -0.082 0.000 1.081 279 F CA -0.841 57.124 58.000 -0.059 0.000 0.954 279 F CB 1.591 40.555 39.000 -0.060 0.000 1.337 279 F HN 0.102 nan 8.300 nan 0.000 0.474 280 D N 0.553 121.011 120.400 0.095 0.000 2.346 280 D HA 0.109 4.750 4.640 0.002 0.000 0.206 280 D C -0.248 176.033 176.300 -0.031 0.000 1.001 280 D CA 0.956 54.955 54.000 -0.002 0.000 0.871 280 D CB 1.282 42.055 40.800 -0.045 0.000 0.943 280 D HN 0.028 nan 8.370 nan 0.000 0.518 281 L N 1.046 122.245 121.223 -0.041 0.000 2.505 281 L HA 0.336 4.677 4.340 0.002 0.000 0.259 281 L C -1.884 174.894 176.870 -0.155 0.000 0.952 281 L CA -0.567 54.197 54.840 -0.128 0.000 0.840 281 L CB 2.588 44.493 42.059 -0.255 0.000 1.358 281 L HN -0.377 nan 8.230 nan 0.000 0.409 282 V N 5.282 125.108 119.914 -0.146 0.000 2.482 282 V HA 0.456 4.578 4.120 0.002 0.000 0.295 282 V C -0.077 175.916 176.094 -0.169 0.000 1.026 282 V CA -0.367 61.821 62.300 -0.187 0.000 0.856 282 V CB 1.862 33.607 31.823 -0.130 0.000 1.001 282 V HN 0.818 nan 8.190 nan 0.000 0.424 283 M N 5.919 125.406 119.600 -0.190 0.000 2.205 283 M HA 0.576 5.057 4.480 0.002 0.000 0.344 283 M C -0.965 175.246 176.300 -0.148 0.000 1.085 283 M CA -0.508 54.688 55.300 -0.173 0.000 1.001 283 M CB 1.380 33.876 32.600 -0.175 0.000 1.626 283 M HN 0.477 nan 8.290 nan 0.000 0.442 284 M N 4.206 123.721 119.600 -0.142 0.000 2.084 284 M HA 0.345 4.826 4.480 0.002 0.000 0.351 284 M C -0.251 175.976 176.300 -0.121 0.000 1.240 284 M CA -0.019 55.215 55.300 -0.111 0.000 1.083 284 M CB 0.735 33.272 32.600 -0.106 0.000 1.593 284 M HN 0.800 nan 8.290 nan 0.000 0.463 285 A N 4.791 127.558 122.820 -0.088 0.000 3.214 285 A HA 0.436 4.757 4.320 0.002 0.000 0.304 285 A C 0.925 178.486 177.584 -0.039 0.000 0.969 285 A CA -0.321 51.657 52.037 -0.098 0.000 0.986 285 A CB -0.135 18.794 19.000 -0.118 0.000 1.073 285 A HN 0.897 nan 8.150 nan 0.000 0.487 286 I N -0.057 120.514 120.570 0.002 0.000 2.584 286 I HA 0.215 4.387 4.170 0.002 0.000 0.255 286 I C 1.326 177.499 176.117 0.095 0.000 1.145 286 I CA 1.391 62.736 61.300 0.074 0.000 1.462 286 I CB 0.472 38.532 38.000 0.100 0.000 1.102 286 I HN 0.573 nan 8.210 nan 0.000 0.433 287 G N 0.331 109.181 108.800 0.083 0.000 2.328 287 G HA2 0.431 4.392 3.960 0.002 0.000 0.295 287 G HA3 0.431 4.392 3.960 0.002 0.000 0.295 287 G C -1.389 173.565 174.900 0.090 0.000 1.413 287 G CA -0.851 44.302 45.100 0.089 0.000 0.817 287 G HN -0.086 nan 8.290 nan 0.000 0.546 288 R N -0.141 120.414 120.500 0.092 0.000 2.621 288 R HA 0.711 5.052 4.340 0.002 0.000 0.292 288 R C -0.864 175.510 176.300 0.123 0.000 0.969 288 R CA -0.701 55.464 56.100 0.108 0.000 0.887 288 R CB 2.275 32.639 30.300 0.107 0.000 1.180 288 R HN 0.483 nan 8.270 nan 0.000 0.450 289 S N 3.006 118.803 115.700 0.161 0.000 2.501 289 S HA 0.431 4.902 4.470 0.002 0.000 0.301 289 S C -2.545 172.152 174.600 0.162 0.000 1.096 289 S CA -1.606 56.676 58.200 0.137 0.000 1.063 289 S CB 1.957 65.243 63.200 0.142 0.000 1.042 289 S HN 0.352 nan 8.310 nan 0.000 0.494 290 P HA 0.031 nan 4.420 nan 0.000 0.262 290 P C -0.562 176.816 177.300 0.129 0.000 1.182 290 P CA 0.002 63.175 63.100 0.122 0.000 0.761 290 P CB 0.079 31.831 31.700 0.087 0.000 0.795 291 R N 1.439 122.022 120.500 0.139 0.000 2.391 291 R HA 0.288 4.630 4.340 0.002 0.000 0.310 291 R C 0.359 176.701 176.300 0.069 0.000 1.174 291 R CA -0.453 55.711 56.100 0.106 0.000 1.118 291 R CB -0.433 29.928 30.300 0.102 0.000 1.134 291 R HN 0.363 nan 8.270 nan 0.000 0.524 292 T N -0.321 114.267 114.554 0.057 0.000 3.039 292 T HA -0.067 4.284 4.350 0.002 0.000 0.250 292 T C 1.605 176.319 174.700 0.024 0.000 1.052 292 T CA 0.371 62.495 62.100 0.041 0.000 1.125 292 T CB 0.061 68.953 68.868 0.040 0.000 0.908 292 T HN 0.599 nan 8.240 nan 0.000 0.473 293 K N 1.967 122.377 120.400 0.015 0.000 2.044 293 K HA -0.196 4.125 4.320 0.002 0.000 0.210 293 K C 1.420 178.009 176.600 -0.019 0.000 1.049 293 K CA 2.075 58.359 56.287 -0.004 0.000 0.927 293 K CB -0.571 31.921 32.500 -0.015 0.000 0.713 293 K HN 0.177 nan 8.250 nan 0.000 0.443 294 D N 1.013 121.400 120.400 -0.021 0.000 2.348 294 D HA -0.030 4.611 4.640 0.002 0.000 0.216 294 D C 1.939 178.244 176.300 0.009 0.000 0.970 294 D CA 0.638 54.623 54.000 -0.025 0.000 0.889 294 D CB 0.048 40.842 40.800 -0.010 0.000 0.912 294 D HN 0.301 nan 8.370 nan 0.000 0.524 295 L N 0.247 121.481 121.223 0.018 0.000 2.362 295 L HA -0.088 4.253 4.340 0.002 0.000 0.219 295 L C 0.396 177.268 176.870 0.003 0.000 1.134 295 L CA 0.407 55.258 54.840 0.019 0.000 0.807 295 L CB -0.275 41.797 42.059 0.022 0.000 0.927 295 L HN -0.066 nan 8.230 nan 0.000 0.447 296 Q N -0.236 119.561 119.800 -0.005 0.000 2.463 296 Q HA -0.216 4.125 4.340 0.002 0.000 0.299 296 Q C 1.090 177.084 176.000 -0.009 0.000 1.353 296 Q CA 0.538 56.334 55.803 -0.012 0.000 0.828 296 Q CB -1.993 26.734 28.738 -0.017 0.000 1.157 296 Q HN 0.528 nan 8.270 nan 0.000 0.436 297 L N 0.026 121.246 121.223 -0.004 0.000 2.187 297 L HA -0.248 4.093 4.340 0.002 0.000 0.213 297 L C 2.679 179.544 176.870 -0.008 0.000 1.100 297 L CA 2.042 56.879 54.840 -0.004 0.000 0.765 297 L CB -0.415 41.645 42.059 0.002 0.000 0.904 297 L HN 0.490 nan 8.230 nan 0.000 0.437 298 Q N 0.034 119.829 119.800 -0.008 0.000 2.167 298 Q HA -0.210 4.131 4.340 0.002 0.000 0.202 298 Q C 1.299 177.291 176.000 -0.013 0.000 0.970 298 Q CA 1.595 57.392 55.803 -0.010 0.000 0.855 298 Q CB -0.701 28.032 28.738 -0.009 0.000 0.911 298 Q HN 0.428 nan 8.270 nan 0.000 0.438 299 N N 1.329 120.020 118.700 -0.015 0.000 2.585 299 N HA -0.029 4.713 4.740 0.002 0.000 0.188 299 N C 0.830 176.329 175.510 -0.018 0.000 1.102 299 N CA 1.331 54.371 53.050 -0.017 0.000 0.920 299 N CB 0.106 38.582 38.487 -0.018 0.000 0.963 299 N HN 0.522 nan 8.380 nan 0.000 0.447 300 A N -1.740 121.068 122.820 -0.019 0.000 2.653 300 A HA 0.552 4.873 4.320 0.002 0.000 0.248 300 A C 1.147 178.717 177.584 -0.022 0.000 1.211 300 A CA 0.295 52.318 52.037 -0.023 0.000 0.991 300 A CB 0.068 19.050 19.000 -0.029 0.000 1.252 300 A HN 0.129 nan 8.150 nan 0.000 0.593 301 G N -0.176 108.614 108.800 -0.017 0.000 2.182 301 G HA2 -0.148 3.813 3.960 0.002 0.000 0.248 301 G HA3 -0.148 3.813 3.960 0.002 0.000 0.248 301 G C 0.079 174.971 174.900 -0.014 0.000 1.042 301 G CA 0.139 45.231 45.100 -0.014 0.000 0.775 301 G HN 0.960 nan 8.290 nan 0.000 0.501 302 V N 0.878 120.784 119.914 -0.013 0.000 2.508 302 V HA 0.504 4.625 4.120 0.002 0.000 0.281 302 V C 0.912 177.005 176.094 -0.002 0.000 1.041 302 V CA 0.135 62.429 62.300 -0.011 0.000 1.016 302 V CB 1.586 33.403 31.823 -0.011 0.000 0.984 302 V HN 0.526 nan 8.190 nan 0.000 0.478 303 M N 6.993 126.594 119.600 0.002 0.000 2.146 303 M HA 0.544 5.025 4.480 0.002 0.000 0.357 303 M C -0.412 175.894 176.300 0.011 0.000 1.261 303 M CA -0.252 55.051 55.300 0.006 0.000 1.106 303 M CB 0.711 33.315 32.600 0.006 0.000 1.612 303 M HN 0.719 nan 8.290 nan 0.000 0.470 304 I N 2.334 122.911 120.570 0.012 0.000 2.676 304 I HA 0.595 4.766 4.170 0.002 0.000 0.309 304 I C -0.261 175.864 176.117 0.013 0.000 0.990 304 I CA -0.404 60.905 61.300 0.016 0.000 1.168 304 I CB 1.705 39.716 38.000 0.018 0.000 1.343 304 I HN 0.845 nan 8.210 nan 0.000 0.482 305 K N 2.089 122.497 120.400 0.014 0.000 4.450 305 K HA 0.371 4.692 4.320 0.002 0.000 0.247 305 K C -0.031 176.576 176.600 0.011 0.000 1.242 305 K CA -0.558 55.735 56.287 0.011 0.000 1.820 305 K CB 0.470 32.975 32.500 0.009 0.000 2.701 305 K HN 0.683 nan 8.250 nan 0.000 0.569 306 N N 1.089 119.795 118.700 0.009 0.000 2.968 306 N HA 0.128 4.869 4.740 0.002 0.000 0.271 306 N C 0.098 175.615 175.510 0.013 0.000 1.174 306 N CA 0.927 53.982 53.050 0.008 0.000 1.096 306 N CB 0.567 39.057 38.487 0.005 0.000 1.403 306 N HN 0.803 nan 8.380 nan 0.000 0.522 307 G N 0.616 109.426 108.800 0.016 0.000 2.435 307 G HA2 -0.268 3.693 3.960 0.002 0.000 0.245 307 G HA3 -0.268 3.693 3.960 0.002 0.000 0.245 307 G C 0.524 175.444 174.900 0.034 0.000 1.073 307 G CA 0.315 45.429 45.100 0.024 0.000 0.638 307 G HN 0.726 nan 8.290 nan 0.000 0.521 308 G N -0.794 108.025 108.800 0.032 0.000 2.471 308 G HA2 0.650 4.611 3.960 0.002 0.000 0.332 308 G HA3 0.650 4.611 3.960 0.002 0.000 0.332 308 G C -0.005 174.914 174.900 0.031 0.000 1.176 308 G CA 0.074 45.197 45.100 0.038 0.000 0.949 308 G HN 0.931 nan 8.290 nan 0.000 0.488 309 V N 0.848 120.783 119.914 0.036 0.000 2.540 309 V HA 0.027 4.148 4.120 0.002 0.000 0.297 309 V C 0.824 176.936 176.094 0.030 0.000 1.024 309 V CA 0.220 62.540 62.300 0.033 0.000 1.105 309 V CB 1.017 32.864 31.823 0.041 0.000 0.938 309 V HN 0.767 nan 8.190 nan 0.000 0.482 310 Q N 3.981 123.796 119.800 0.025 0.000 2.296 310 Q HA 0.485 4.826 4.340 0.002 0.000 0.262 310 Q C -0.689 175.331 176.000 0.034 0.000 0.981 310 Q CA -0.364 55.453 55.803 0.023 0.000 0.905 310 Q CB 1.311 30.060 28.738 0.018 0.000 1.186 310 Q HN 0.785 nan 8.270 nan 0.000 0.399 311 V N 0.980 120.916 119.914 0.038 0.000 2.962 311 V HA 0.532 4.653 4.120 0.002 0.000 0.313 311 V C -0.584 175.544 176.094 0.055 0.000 1.099 311 V CA -1.149 61.186 62.300 0.059 0.000 0.971 311 V CB 1.850 33.716 31.823 0.072 0.000 1.028 311 V HN 0.889 nan 8.190 nan 0.000 0.430 312 D N 1.768 122.217 120.400 0.083 0.000 2.451 312 D HA 0.140 4.781 4.640 0.002 0.000 0.259 312 D C 1.086 177.433 176.300 0.078 0.000 1.201 312 D CA -0.028 54.024 54.000 0.086 0.000 1.028 312 D CB 0.620 41.495 40.800 0.126 0.000 1.095 312 D HN 0.758 nan 8.370 nan 0.000 0.539 313 E N -0.267 119.958 120.200 0.042 0.000 2.455 313 E HA -0.241 4.110 4.350 0.002 0.000 0.202 313 E C 0.351 176.838 176.600 -0.188 0.000 1.045 313 E CA 0.977 57.334 56.400 -0.071 0.000 0.872 313 E CB -0.638 28.974 29.700 -0.147 0.000 0.792 313 E HN 0.617 nan 8.360 nan 0.000 0.542 314 Y N 0.649 120.973 120.300 0.040 0.000 2.625 314 Y HA 0.221 4.772 4.550 0.002 0.000 0.285 314 Y C 0.806 176.720 175.900 0.024 0.000 1.168 314 Y CA 0.179 58.291 58.100 0.020 0.000 1.250 314 Y CB 0.488 38.946 38.460 -0.003 0.000 1.130 314 Y HN -0.094 nan 8.280 nan 0.000 0.526 315 S N -0.280 115.510 115.700 0.150 0.000 3.270 315 S HA -0.244 4.227 4.470 0.002 0.000 0.293 315 S C 0.415 175.139 174.600 0.206 0.000 1.278 315 S CA 0.630 58.915 58.200 0.141 0.000 1.038 315 S CB -1.127 62.139 63.200 0.110 0.000 1.218 315 S HN 0.511 nan 8.310 nan 0.000 0.659 316 R N 1.590 122.231 120.500 0.236 0.000 2.441 316 R HA 0.439 4.780 4.340 0.002 0.000 0.284 316 R C 1.338 177.730 176.300 0.153 0.000 1.070 316 R CA 0.379 56.654 56.100 0.291 0.000 1.047 316 R CB 0.563 31.017 30.300 0.257 0.000 1.016 316 R HN 0.517 nan 8.270 nan 0.000 0.477 317 T N -1.371 113.236 114.554 0.089 0.000 3.717 317 T HA 0.002 4.354 4.350 0.002 0.000 0.326 317 T C 1.165 175.882 174.700 0.027 0.000 1.248 317 T CA -0.153 61.973 62.100 0.044 0.000 0.896 317 T CB 0.152 69.027 68.868 0.011 0.000 2.155 317 T HN 0.702 nan 8.240 nan 0.000 0.537 318 N N -0.313 118.391 118.700 0.006 0.000 2.236 318 N HA 0.092 4.833 4.740 0.002 0.000 0.196 318 N C -0.396 175.106 175.510 -0.014 0.000 1.114 318 N CA -0.147 52.905 53.050 0.003 0.000 0.859 318 N CB 0.176 38.666 38.487 0.005 0.000 0.982 318 N HN 0.360 nan 8.380 nan 0.000 0.493 319 V N 1.775 121.667 119.914 -0.037 0.000 2.347 319 V HA 0.179 4.300 4.120 0.002 0.000 0.280 319 V C 0.878 176.916 176.094 -0.092 0.000 1.021 319 V CA -0.505 61.761 62.300 -0.057 0.000 0.847 319 V CB 1.402 33.186 31.823 -0.065 0.000 0.990 319 V HN 0.141 nan 8.190 nan 0.000 0.444 320 S N 3.327 118.987 115.700 -0.067 0.000 2.500 320 S HA -0.147 4.324 4.470 0.002 0.000 0.239 320 S C 1.718 176.236 174.600 -0.135 0.000 0.989 320 S CA 1.460 59.625 58.200 -0.058 0.000 0.951 320 S CB -0.270 62.927 63.200 -0.005 0.000 0.759 320 S HN 0.858 nan 8.310 nan 0.000 0.523 321 N N 0.609 119.198 118.700 -0.186 0.000 2.376 321 N HA 0.142 4.884 4.740 0.002 0.000 0.177 321 N C -0.032 175.169 175.510 -0.514 0.000 1.024 321 N CA 0.439 53.355 53.050 -0.222 0.000 0.893 321 N CB 0.165 38.571 38.487 -0.136 0.000 0.980 321 N HN 0.330 nan 8.380 nan 0.000 0.439 322 I N 0.657 120.889 120.570 -0.564 0.000 2.441 322 I HA 0.281 4.453 4.170 0.002 0.000 0.295 322 I C -1.151 174.592 176.117 -0.623 0.000 0.994 322 I CA -0.951 60.028 61.300 -0.536 0.000 1.144 322 I CB 1.342 39.219 38.000 -0.205 0.000 1.314 322 I HN -0.076 nan 8.210 nan 0.000 0.445 323 Y N 3.680 124.005 120.300 0.041 0.000 2.570 323 Y HA 0.854 5.405 4.550 0.002 0.000 0.345 323 Y C -0.053 175.871 175.900 0.040 0.000 1.014 323 Y CA -1.248 56.871 58.100 0.032 0.000 1.063 323 Y CB 1.811 40.277 38.460 0.010 0.000 1.272 323 Y HN 0.546 nan 8.280 nan 0.000 0.477 324 A N 1.738 124.679 122.820 0.202 0.000 2.455 324 A HA 0.875 5.196 4.320 0.002 0.000 0.300 324 A C -1.422 176.237 177.584 0.125 0.000 1.040 324 A CA -0.601 51.518 52.037 0.136 0.000 0.697 324 A CB 0.937 19.992 19.000 0.093 0.000 1.265 324 A HN 0.763 nan 8.150 nan 0.000 0.407 325 I N -1.092 119.546 120.570 0.112 0.000 3.174 325 I HA 1.003 5.174 4.170 0.002 0.000 0.313 325 I C 0.572 176.747 176.117 0.097 0.000 1.155 325 I CA 0.052 61.414 61.300 0.103 0.000 0.977 325 I CB 1.543 39.602 38.000 0.098 0.000 1.248 325 I HN 2.126 nan 8.210 nan 0.000 0.453 326 G N 1.924 110.784 108.800 0.099 0.000 2.527 326 G HA2 -0.213 3.748 3.960 0.002 0.000 0.227 326 G HA3 -0.213 3.748 3.960 0.002 0.000 0.227 326 G C 0.030 174.987 174.900 0.097 0.000 1.291 326 G CA 0.470 45.629 45.100 0.098 0.000 0.904 326 G HN 0.806 nan 8.290 nan 0.000 0.577 327 D N -0.559 119.903 120.400 0.104 0.000 2.178 327 D HA -0.010 4.631 4.640 0.002 0.000 0.201 327 D C 2.482 178.841 176.300 0.098 0.000 0.980 327 D CA 1.314 55.379 54.000 0.108 0.000 0.842 327 D CB -0.224 40.654 40.800 0.130 0.000 0.948 327 D HN 0.488 nan 8.370 nan 0.000 0.472 328 V N 0.968 120.939 119.914 0.096 0.000 2.720 328 V HA -0.192 3.929 4.120 0.002 0.000 0.256 328 V C 2.084 178.219 176.094 0.068 0.000 1.082 328 V CA 2.290 64.641 62.300 0.085 0.000 1.101 328 V CB -0.582 31.291 31.823 0.082 0.000 0.693 328 V HN 0.400 nan 8.190 nan 0.000 0.479 329 T N -3.044 111.547 114.554 0.063 0.000 3.081 329 T HA 0.027 4.378 4.350 0.002 0.000 0.255 329 T C 1.132 175.848 174.700 0.026 0.000 1.113 329 T CA 0.573 62.699 62.100 0.043 0.000 1.082 329 T CB -0.419 68.474 68.868 0.042 0.000 0.939 329 T HN 0.465 nan 8.240 nan 0.000 0.506 330 N N 1.077 119.800 118.700 0.039 0.000 2.738 330 N HA -0.176 4.566 4.740 0.002 0.000 0.249 330 N C 0.382 175.893 175.510 0.000 0.000 1.047 330 N CA 0.574 53.643 53.050 0.033 0.000 0.707 330 N CB -1.018 37.488 38.487 0.033 0.000 0.937 330 N HN 0.648 nan 8.380 nan 0.000 0.545 331 R N -1.154 119.333 120.500 -0.020 0.000 1.864 331 R HA 0.443 4.784 4.340 0.002 0.000 0.174 331 R C 0.074 176.357 176.300 -0.029 0.000 1.773 331 R CA 0.819 56.863 56.100 -0.093 0.000 1.381 331 R CB 0.254 30.397 30.300 -0.261 0.000 1.066 331 R HN 0.043 nan 8.270 nan 0.000 0.482 332 V N 2.179 122.112 119.914 0.030 0.000 2.378 332 V HA 0.313 4.434 4.120 0.002 0.000 0.288 332 V C -0.407 175.739 176.094 0.088 0.000 1.016 332 V CA -0.338 62.006 62.300 0.073 0.000 0.840 332 V CB 1.655 33.553 31.823 0.126 0.000 0.994 332 V HN 0.361 nan 8.190 nan 0.000 0.431 333 M N 6.832 126.484 119.600 0.088 0.000 3.176 333 M HA 0.452 4.933 4.480 0.002 0.000 0.284 333 M C -1.086 175.275 176.300 0.102 0.000 1.392 333 M CA 0.347 55.714 55.300 0.111 0.000 1.520 333 M CB -0.256 32.432 32.600 0.147 0.000 1.100 333 M HN 0.439 nan 8.290 nan 0.000 0.555 334 L N -0.093 121.178 121.223 0.081 0.000 2.431 334 L HA 0.376 4.717 4.340 0.002 0.000 0.266 334 L C 1.193 178.102 176.870 0.066 0.000 0.978 334 L CA -0.511 54.363 54.840 0.056 0.000 0.822 334 L CB 2.307 44.379 42.059 0.021 0.000 1.310 334 L HN 0.314 nan 8.230 nan 0.000 0.409 335 T N 1.495 116.089 114.554 0.066 0.000 2.624 335 T HA -0.129 4.222 4.350 0.002 0.000 0.268 335 T C -1.075 173.653 174.700 0.047 0.000 1.041 335 T CA 1.994 64.130 62.100 0.060 0.000 1.159 335 T CB -0.615 68.286 68.868 0.055 0.000 0.863 335 T HN 0.493 nan 8.240 nan 0.000 0.434 336 P HA 0.007 nan 4.420 nan 0.000 0.218 336 P C 1.584 178.895 177.300 0.019 0.000 1.149 336 P CA 0.523 63.637 63.100 0.023 0.000 0.817 336 P CB -0.152 31.558 31.700 0.016 0.000 0.785 337 V N 0.138 120.069 119.914 0.028 0.000 2.358 337 V HA -0.217 3.904 4.120 0.002 0.000 0.246 337 V C 2.466 178.591 176.094 0.050 0.000 1.047 337 V CA 2.163 64.480 62.300 0.029 0.000 1.035 337 V CB -1.673 30.194 31.823 0.072 0.000 0.658 337 V HN 0.095 nan 8.190 nan 0.000 0.452 338 A N -0.116 122.744 122.820 0.067 0.000 1.902 338 A HA -0.172 4.149 4.320 0.002 0.000 0.217 338 A C 2.190 179.811 177.584 0.062 0.000 1.181 338 A CA 1.855 53.937 52.037 0.074 0.000 0.623 338 A CB -0.529 18.517 19.000 0.077 0.000 0.818 338 A HN 0.495 nan 8.150 nan 0.000 0.443 339 I N -0.542 120.058 120.570 0.051 0.000 2.226 339 I HA -0.261 3.910 4.170 0.002 0.000 0.245 339 I C 2.420 178.561 176.117 0.041 0.000 1.100 339 I CA 1.734 63.063 61.300 0.048 0.000 1.374 339 I CB -0.393 37.630 38.000 0.038 0.000 1.057 339 I HN 0.480 nan 8.210 nan 0.000 0.413 340 N N 0.774 119.487 118.700 0.021 0.000 2.084 340 N HA -0.210 4.532 4.740 0.002 0.000 0.190 340 N C 1.780 177.292 175.510 0.004 0.000 1.030 340 N CA 1.340 54.390 53.050 0.001 0.000 0.849 340 N CB 0.073 38.537 38.487 -0.039 0.000 1.012 340 N HN 0.260 nan 8.380 nan 0.000 0.423 341 E N -0.234 119.974 120.200 0.014 0.000 2.110 341 E HA -0.172 4.179 4.350 0.002 0.000 0.193 341 E C 1.966 178.591 176.600 0.043 0.000 0.988 341 E CA 1.000 57.419 56.400 0.032 0.000 0.804 341 E CB -0.158 29.586 29.700 0.074 0.000 0.745 341 E HN 0.494 nan 8.360 nan 0.000 0.458 342 A N 1.508 124.362 122.820 0.057 0.000 1.877 342 A HA -0.147 4.174 4.320 0.002 0.000 0.216 342 A C 2.399 180.026 177.584 0.072 0.000 1.186 342 A CA 1.793 53.872 52.037 0.069 0.000 0.620 342 A CB -0.697 18.355 19.000 0.087 0.000 0.822 342 A HN 0.303 nan 8.150 nan 0.000 0.443 343 A N -0.261 122.604 122.820 0.074 0.000 1.902 343 A HA 0.188 4.509 4.320 0.002 0.000 0.217 343 A C 2.493 180.119 177.584 0.071 0.000 1.181 343 A CA 2.033 54.123 52.037 0.088 0.000 0.623 343 A CB -0.993 18.053 19.000 0.077 0.000 0.818 343 A HN 1.083 nan 8.150 nan 0.000 0.443 344 A N -0.521 122.324 122.820 0.041 0.000 1.972 344 A HA -0.016 4.305 4.320 0.002 0.000 0.219 344 A C 2.131 179.720 177.584 0.009 0.000 1.169 344 A CA 1.506 53.562 52.037 0.031 0.000 0.635 344 A CB -0.444 18.563 19.000 0.012 0.000 0.810 344 A HN 0.503 nan 8.150 nan 0.000 0.446 345 L N 0.043 121.252 121.223 -0.024 0.000 2.044 345 L HA -0.065 4.276 4.340 0.002 0.000 0.205 345 L C 2.360 179.094 176.870 -0.227 0.000 1.075 345 L CA 1.876 56.634 54.840 -0.137 0.000 0.747 345 L CB -0.857 41.119 42.059 -0.138 0.000 0.903 345 L HN 0.247 nan 8.230 nan 0.000 0.435 346 V N 0.542 120.402 119.914 -0.089 0.000 2.490 346 V HA -0.269 3.852 4.120 0.002 0.000 0.250 346 V C 2.167 178.237 176.094 -0.040 0.000 1.061 346 V CA 1.851 64.138 62.300 -0.020 0.000 1.064 346 V CB -0.578 31.390 31.823 0.241 0.000 0.670 346 V HN 0.418 nan 8.190 nan 0.000 0.461 347 D N -0.163 120.251 120.400 0.025 0.000 2.091 347 D HA -0.117 4.524 4.640 0.002 0.000 0.199 347 D C 2.311 178.532 176.300 -0.132 0.000 0.980 347 D CA 1.724 55.733 54.000 0.016 0.000 0.831 347 D CB -0.398 40.460 40.800 0.097 0.000 0.987 347 D HN 0.324 nan 8.370 nan 0.000 0.460 348 T N -0.229 114.246 114.554 -0.133 0.000 2.897 348 T HA -0.088 4.263 4.350 0.002 0.000 0.271 348 T C 1.893 176.397 174.700 -0.326 0.000 1.084 348 T CA 0.625 62.615 62.100 -0.182 0.000 1.123 348 T CB -0.035 68.769 68.868 -0.108 0.000 0.865 348 T HN -0.029 nan 8.240 nan 0.000 0.496 349 V N -0.434 119.174 119.914 -0.510 0.000 2.490 349 V HA 0.161 4.282 4.120 0.002 0.000 0.238 349 V C 1.454 177.148 176.094 -0.667 0.000 1.056 349 V CA 0.963 62.812 62.300 -0.752 0.000 1.075 349 V CB -0.259 30.763 31.823 -1.335 0.000 0.746 349 V HN 0.344 nan 8.190 nan 0.000 0.479 350 F N 0.690 120.352 119.950 -0.480 0.000 2.695 350 F HA 0.546 5.074 4.527 0.002 0.000 0.303 350 F C 1.197 176.435 175.800 -0.937 0.000 1.091 350 F CA -0.160 57.472 58.000 -0.614 0.000 1.300 350 F CB -0.511 38.120 39.000 -0.615 0.000 1.071 350 F HN 0.165 nan 8.300 nan 0.000 0.578 351 G N -0.984 107.447 108.800 -0.614 0.000 2.887 351 G HA2 0.341 4.302 3.960 0.002 0.000 0.277 351 G HA3 0.341 4.302 3.960 0.002 0.000 0.277 351 G C 0.560 175.370 174.900 -0.149 0.000 1.346 351 G CA 0.255 45.117 45.100 -0.397 0.000 1.058 351 G HN -0.001 nan 8.290 nan 0.000 0.535 352 T N -1.939 112.595 114.554 -0.033 0.000 2.983 352 T HA 0.137 4.488 4.350 0.002 0.000 0.250 352 T C 1.098 175.783 174.700 -0.026 0.000 1.037 352 T CA 1.458 63.545 62.100 -0.020 0.000 1.142 352 T CB -0.264 68.615 68.868 0.019 0.000 0.876 352 T HN 0.509 nan 8.240 nan 0.000 0.455 353 T N 3.039 117.592 114.554 -0.002 0.000 2.794 353 T HA 0.592 4.943 4.350 0.002 0.000 0.280 353 T C -2.943 171.757 174.700 0.000 0.000 0.987 353 T CA -2.111 59.990 62.100 0.001 0.000 0.993 353 T CB 1.296 70.179 68.868 0.025 0.000 0.939 353 T HN 0.063 nan 8.240 nan 0.000 0.449 354 P HA 0.313 nan 4.420 nan 0.000 0.271 354 P C -0.707 176.696 177.300 0.171 0.000 1.226 354 P CA -0.304 62.808 63.100 0.020 0.000 0.765 354 P CB 0.403 32.012 31.700 -0.151 0.000 0.835 355 R N 3.081 123.693 120.500 0.187 0.000 2.711 355 R HA 0.516 4.857 4.340 0.002 0.000 0.284 355 R C -0.422 175.957 176.300 0.132 0.000 0.968 355 R CA -0.861 55.324 56.100 0.141 0.000 0.924 355 R CB 1.472 31.815 30.300 0.073 0.000 1.162 355 R HN 0.501 nan 8.270 nan 0.000 0.465 356 K N 0.712 121.089 120.400 -0.038 0.000 2.426 356 K HA 0.387 4.708 4.320 0.002 0.000 0.251 356 K C -1.090 175.419 176.600 -0.152 0.000 0.941 356 K CA -0.843 55.317 56.287 -0.211 0.000 0.808 356 K CB 2.021 34.134 32.500 -0.645 0.000 1.265 356 K HN 0.259 nan 8.250 nan 0.000 0.432 357 T N 1.706 116.166 114.554 -0.157 0.000 2.901 357 T HA 0.006 4.357 4.350 0.002 0.000 0.301 357 T C -0.562 173.954 174.700 -0.307 0.000 1.012 357 T CA 0.074 62.026 62.100 -0.246 0.000 1.135 357 T CB 0.583 69.233 68.868 -0.362 0.000 0.936 357 T HN 0.557 nan 8.240 nan 0.000 0.539 358 D N 0.775 121.027 120.400 -0.247 0.000 2.295 358 D HA 0.139 4.780 4.640 0.002 0.000 0.248 358 D C 0.449 176.591 176.300 -0.262 0.000 1.154 358 D CA -0.258 53.640 54.000 -0.171 0.000 0.857 358 D CB 0.670 41.417 40.800 -0.089 0.000 1.117 358 D HN 0.569 nan 8.370 nan 0.000 0.468 359 H N 0.703 119.756 119.070 -0.028 0.000 2.551 359 H HA 0.147 4.704 4.556 0.002 0.000 0.271 359 H C 0.554 175.872 175.328 -0.016 0.000 0.984 359 H CA 0.308 56.344 56.048 -0.020 0.000 1.164 359 H CB 0.454 30.204 29.762 -0.020 0.000 1.437 359 H HN 0.351 nan 8.280 nan 0.000 0.550 360 T N -1.422 113.169 114.554 0.061 0.000 2.902 360 T HA 0.282 4.633 4.350 0.002 0.000 0.280 360 T C 0.551 175.260 174.700 0.013 0.000 0.992 360 T CA -0.961 61.163 62.100 0.040 0.000 1.015 360 T CB 1.376 70.267 68.868 0.038 0.000 1.044 360 T HN 0.355 nan 8.240 nan 0.000 0.520 361 R N -0.961 119.545 120.500 0.010 0.000 3.627 361 R HA -0.103 4.238 4.340 0.002 0.000 0.281 361 R C -0.549 175.745 176.300 -0.010 0.000 1.140 361 R CA 0.274 56.372 56.100 -0.002 0.000 0.761 361 R CB -2.474 27.824 30.300 -0.002 0.000 1.181 361 R HN 0.545 nan 8.270 nan 0.000 0.472 362 V N 0.988 120.897 119.914 -0.009 0.000 2.488 362 V HA 0.467 4.588 4.120 0.002 0.000 0.277 362 V C 1.108 177.191 176.094 -0.017 0.000 1.046 362 V CA 0.085 62.377 62.300 -0.013 0.000 0.986 362 V CB 1.440 33.260 31.823 -0.006 0.000 0.989 362 V HN 0.388 nan 8.190 nan 0.000 0.475 363 A N 4.856 127.666 122.820 -0.016 0.000 2.322 363 A HA 0.822 5.143 4.320 0.002 0.000 0.269 363 A C 0.368 177.940 177.584 -0.019 0.000 1.094 363 A CA 0.164 52.190 52.037 -0.018 0.000 0.807 363 A CB 0.714 19.707 19.000 -0.013 0.000 1.047 363 A HN 1.200 nan 8.150 nan 0.000 0.487 364 S N -0.414 115.272 115.700 -0.023 0.000 2.656 364 S HA 0.882 5.353 4.470 0.002 0.000 0.273 364 S C -0.620 173.949 174.600 -0.051 0.000 1.168 364 S CA -0.136 58.044 58.200 -0.034 0.000 0.817 364 S CB 1.255 64.427 63.200 -0.046 0.000 1.146 364 S HN 2.326 nan 8.310 nan 0.000 0.475 365 A N 0.109 122.862 122.820 -0.111 0.000 2.556 365 A HA 0.842 5.163 4.320 0.002 0.000 0.294 365 A C -1.437 175.985 177.584 -0.271 0.000 1.091 365 A CA -0.817 51.063 52.037 -0.261 0.000 0.704 365 A CB 1.719 20.382 19.000 -0.562 0.000 1.300 365 A HN 1.264 nan 8.150 nan 0.000 0.406 366 V N 0.988 120.707 119.914 -0.324 0.000 2.444 366 V HA 0.354 4.475 4.120 0.002 0.000 0.294 366 V C -0.974 174.920 176.094 -0.333 0.000 1.022 366 V CA -0.074 62.097 62.300 -0.216 0.000 0.850 366 V CB 1.086 32.763 31.823 -0.244 0.000 0.992 366 V HN 0.743 nan 8.190 nan 0.000 0.426 367 F N 3.224 123.166 119.950 -0.012 0.000 2.833 367 F HA 0.213 4.741 4.527 0.002 0.000 0.327 367 F C 1.486 177.252 175.800 -0.056 0.000 1.184 367 F CA -0.253 57.727 58.000 -0.034 0.000 1.328 367 F CB -0.127 38.854 39.000 -0.032 0.000 1.440 367 F HN 0.548 nan 8.300 nan 0.000 0.569 368 S N -0.238 115.464 115.700 0.004 0.000 2.634 368 S HA 0.558 5.029 4.470 0.002 0.000 0.261 368 S C -0.156 174.435 174.600 -0.016 0.000 1.271 368 S CA -0.707 57.482 58.200 -0.019 0.000 0.985 368 S CB 1.418 64.577 63.200 -0.068 0.000 0.968 368 S HN 0.252 nan 8.310 nan 0.000 0.568 369 I N 2.582 123.140 120.570 -0.020 0.000 2.359 369 I HA 0.323 4.495 4.170 0.002 0.000 0.284 369 I C -2.109 173.993 176.117 -0.025 0.000 1.018 369 I CA -2.153 59.133 61.300 -0.024 0.000 1.173 369 I CB 1.538 39.526 38.000 -0.020 0.000 1.326 369 I HN 0.505 nan 8.210 nan 0.000 0.462 370 P HA 0.309 nan 4.420 nan 0.000 0.274 370 P C -2.752 174.495 177.300 -0.088 0.000 1.237 370 P CA -1.449 61.613 63.100 -0.064 0.000 0.793 370 P CB 0.600 32.249 31.700 -0.085 0.000 0.977 371 P HA 0.392 nan 4.420 nan 0.000 0.278 371 P C -0.362 176.820 177.300 -0.197 0.000 1.266 371 P CA -0.347 62.656 63.100 -0.163 0.000 0.807 371 P CB 1.162 32.749 31.700 -0.189 0.000 1.094 372 I N -0.494 119.936 120.570 -0.234 0.000 2.569 372 I HA 0.560 4.731 4.170 0.002 0.000 0.296 372 I C 0.481 176.498 176.117 -0.166 0.000 1.028 372 I CA -0.613 60.581 61.300 -0.178 0.000 1.082 372 I CB 2.229 40.139 38.000 -0.149 0.000 1.264 372 I HN 0.388 nan 8.210 nan 0.000 0.429 373 G N 2.147 110.893 108.800 -0.090 0.000 2.566 373 G HA2 0.632 4.594 3.960 0.002 0.000 0.311 373 G HA3 0.632 4.594 3.960 0.002 0.000 0.311 373 G C -1.271 173.640 174.900 0.018 0.000 1.322 373 G CA -0.362 44.703 45.100 -0.058 0.000 0.969 373 G HN 0.473 nan 8.290 nan 0.000 0.490 374 T N -0.673 113.901 114.554 0.034 0.000 2.982 374 T HA 0.535 4.886 4.350 0.002 0.000 0.321 374 T C -1.587 173.111 174.700 -0.004 0.000 1.229 374 T CA -0.437 61.702 62.100 0.066 0.000 1.044 374 T CB 1.429 70.420 68.868 0.206 0.000 1.184 374 T HN 1.045 nan 8.240 nan 0.000 0.477 375 C N 3.374 122.631 119.300 -0.072 0.000 2.701 375 C HA 0.922 5.384 4.460 0.002 0.000 0.336 375 C C 0.621 175.556 174.990 -0.092 0.000 1.123 375 C CA 1.188 60.169 59.018 -0.063 0.000 1.326 375 C CB 0.135 27.845 27.740 -0.049 0.000 1.833 375 C HN 1.725 nan 8.230 nan 0.000 0.473 376 G N 4.301 113.083 108.800 -0.030 0.000 2.582 376 G HA2 -0.031 3.930 3.960 0.002 0.000 0.222 376 G HA3 -0.031 3.930 3.960 0.002 0.000 0.222 376 G C -1.119 173.824 174.900 0.071 0.000 1.311 376 G CA -0.365 44.729 45.100 -0.010 0.000 0.915 376 G HN 1.051 nan 8.290 nan 0.000 0.528 377 L N 0.691 121.966 121.223 0.087 0.000 2.418 377 L HA 0.635 4.977 4.340 0.002 0.000 0.265 377 L C 1.318 178.319 176.870 0.218 0.000 1.143 377 L CA -0.786 54.126 54.840 0.120 0.000 0.809 377 L CB 0.957 43.077 42.059 0.101 0.000 1.124 377 L HN 0.733 nan 8.230 nan 0.000 0.456 378 I N -1.529 119.092 120.570 0.085 0.000 2.566 378 I HA 0.212 4.383 4.170 0.002 0.000 0.303 378 I C 1.266 177.410 176.117 0.044 0.000 0.983 378 I CA -0.652 60.636 61.300 -0.019 0.000 1.235 378 I CB 1.280 39.194 38.000 -0.143 0.000 1.386 378 I HN 0.818 nan 8.210 nan 0.000 0.494 379 E N 2.661 122.903 120.200 0.071 0.000 2.209 379 E HA -0.261 4.090 4.350 0.002 0.000 0.196 379 E C 1.084 177.633 176.600 -0.085 0.000 0.993 379 E CA 1.695 58.133 56.400 0.064 0.000 0.819 379 E CB -0.184 29.653 29.700 0.227 0.000 0.745 379 E HN 0.839 nan 8.360 nan 0.000 0.477 380 E N 0.854 121.024 120.200 -0.050 0.000 2.110 380 E HA -0.154 4.197 4.350 0.002 0.000 0.193 380 E C 2.220 178.775 176.600 -0.075 0.000 0.988 380 E CA 1.526 57.867 56.400 -0.098 0.000 0.804 380 E CB -0.063 29.615 29.700 -0.036 0.000 0.745 380 E HN 0.365 nan 8.360 nan 0.000 0.458 381 V N -0.968 118.933 119.914 -0.023 0.000 2.878 381 V HA 0.159 4.280 4.120 0.002 0.000 0.250 381 V C 1.899 178.021 176.094 0.046 0.000 1.075 381 V CA 1.238 63.539 62.300 0.002 0.000 1.096 381 V CB 0.074 31.904 31.823 0.013 0.000 0.724 381 V HN 0.209 nan 8.190 nan 0.000 0.467 382 A N 1.638 124.502 122.820 0.074 0.000 1.898 382 A HA -0.129 4.192 4.320 0.002 0.000 0.216 382 A C 2.522 180.220 177.584 0.189 0.000 1.181 382 A CA 2.325 54.477 52.037 0.192 0.000 0.620 382 A CB -1.039 18.039 19.000 0.130 0.000 0.819 382 A HN 0.968 nan 8.150 nan 0.000 0.442 383 S N -0.345 115.356 115.700 0.002 0.000 2.481 383 S HA -0.099 4.372 4.470 0.002 0.000 0.231 383 S C 1.689 176.286 174.600 -0.005 0.000 0.996 383 S CA 1.402 59.584 58.200 -0.031 0.000 0.942 383 S CB -0.140 62.847 63.200 -0.356 0.000 0.768 383 S HN 0.604 nan 8.310 nan 0.000 0.520 384 K N 1.536 121.924 120.400 -0.020 0.000 2.186 384 K HA 0.154 4.475 4.320 0.002 0.000 0.202 384 K C 2.193 178.767 176.600 -0.044 0.000 1.052 384 K CA 0.557 56.828 56.287 -0.027 0.000 0.965 384 K CB 0.040 32.519 32.500 -0.034 0.000 0.746 384 K HN 0.288 nan 8.250 nan 0.000 0.457 385 R N -1.003 119.463 120.500 -0.057 0.000 2.280 385 R HA 0.104 4.445 4.340 0.002 0.000 0.195 385 R C -0.271 175.715 176.300 -0.523 0.000 0.935 385 R CA 0.247 56.185 56.100 -0.270 0.000 1.033 385 R CB 0.360 30.442 30.300 -0.364 0.000 0.964 385 R HN 0.090 nan 8.270 nan 0.000 0.489 386 Y N -0.373 119.943 120.300 0.027 0.000 2.512 386 Y HA 0.156 4.707 4.550 0.002 0.000 0.348 386 Y C 1.165 177.101 175.900 0.061 0.000 0.990 386 Y CA -1.012 57.116 58.100 0.046 0.000 1.033 386 Y CB 1.901 40.397 38.460 0.061 0.000 1.259 386 Y HN -0.203 nan 8.280 nan 0.000 0.461 387 E N 0.983 121.303 120.200 0.200 0.000 2.047 387 E HA -0.056 4.295 4.350 0.002 0.000 0.191 387 E C -0.415 176.295 176.600 0.183 0.000 0.987 387 E CA 0.905 57.395 56.400 0.150 0.000 0.799 387 E CB 0.440 30.207 29.700 0.111 0.000 0.752 387 E HN 0.317 nan 8.360 nan 0.000 0.449 388 V N 1.166 121.209 119.914 0.215 0.000 2.531 388 V HA 0.447 4.568 4.120 0.002 0.000 0.301 388 V C -1.149 175.105 176.094 0.266 0.000 1.034 388 V CA -0.703 61.735 62.300 0.230 0.000 0.865 388 V CB 1.808 33.752 31.823 0.202 0.000 0.995 388 V HN -0.054 nan 8.190 nan 0.000 0.424 389 V N 6.522 126.603 119.914 0.279 0.000 2.540 389 V HA 0.853 4.974 4.120 0.002 0.000 0.302 389 V C 0.375 176.574 176.094 0.175 0.000 1.035 389 V CA -0.059 62.383 62.300 0.237 0.000 0.873 389 V CB 1.807 33.796 31.823 0.276 0.000 0.992 389 V HN 1.169 nan 8.190 nan 0.000 0.428 390 A N 4.750 127.614 122.820 0.073 0.000 2.305 390 A HA 0.842 5.163 4.320 0.002 0.000 0.322 390 A C -0.781 176.620 177.584 -0.305 0.000 1.187 390 A CA -0.481 51.401 52.037 -0.258 0.000 0.825 390 A CB 1.344 20.242 19.000 -0.170 0.000 1.164 390 A HN 0.665 nan 8.150 nan 0.000 0.498 391 V N 2.924 122.437 119.914 -0.668 0.000 2.448 391 V HA 0.372 4.493 4.120 0.002 0.000 0.295 391 V C -1.399 174.291 176.094 -0.674 0.000 1.025 391 V CA -0.318 61.651 62.300 -0.552 0.000 0.859 391 V CB 0.969 32.251 31.823 -0.902 0.000 0.988 391 V HN 0.746 nan 8.190 nan 0.000 0.431 392 Y N 5.040 125.185 120.300 -0.259 0.000 2.334 392 Y HA 0.628 5.179 4.550 0.002 0.000 0.336 392 Y C -0.118 175.731 175.900 -0.085 0.000 0.960 392 Y CA -0.822 57.180 58.100 -0.163 0.000 1.164 392 Y CB 1.551 39.956 38.460 -0.092 0.000 1.155 392 Y HN 0.382 nan 8.280 nan 0.000 0.478 393 L N 3.157 124.413 121.223 0.055 0.000 2.386 393 L HA 0.706 5.047 4.340 0.002 0.000 0.271 393 L C -1.034 175.918 176.870 0.136 0.000 0.993 393 L CA -0.229 54.668 54.840 0.095 0.000 0.819 393 L CB 2.088 44.194 42.059 0.079 0.000 1.294 393 L HN 0.615 nan 8.230 nan 0.000 0.414 394 S N 2.819 118.634 115.700 0.191 0.000 2.571 394 S HA 0.804 5.275 4.470 0.002 0.000 0.284 394 S C -0.992 173.810 174.600 0.337 0.000 1.128 394 S CA -0.333 58.021 58.200 0.256 0.000 0.970 394 S CB 1.343 64.710 63.200 0.278 0.000 1.039 394 S HN 0.785 nan 8.310 nan 0.000 0.485 395 S N 3.601 119.503 115.700 0.337 0.000 2.575 395 S HA 0.895 5.366 4.470 0.002 0.000 0.278 395 S C -0.981 173.824 174.600 0.342 0.000 1.139 395 S CA -0.803 57.556 58.200 0.266 0.000 0.954 395 S CB 1.005 64.276 63.200 0.119 0.000 1.054 395 S HN 0.946 nan 8.310 nan 0.000 0.483 396 F N -1.802 118.239 119.950 0.153 0.000 2.678 396 F HA 0.732 5.260 4.527 0.001 0.000 0.308 396 F C -0.833 175.049 175.800 0.137 0.000 1.118 396 F CA -1.040 57.031 58.000 0.119 0.000 0.959 396 F CB 0.700 39.758 39.000 0.097 0.000 1.305 396 F HN 0.411 nan 8.300 nan 0.000 0.443 397 T N 3.131 117.748 114.554 0.106 0.000 2.761 397 T HA 0.413 4.764 4.350 0.002 0.000 0.296 397 T C -2.591 172.208 174.700 0.164 0.000 0.934 397 T CA -0.945 61.188 62.100 0.056 0.000 1.091 397 T CB 0.569 69.486 68.868 0.082 0.000 0.896 397 T HN 0.333 nan 8.240 nan 0.000 0.515 398 P HA 0.053 nan 4.420 nan 0.000 0.266 398 P C 0.913 178.305 177.300 0.153 0.000 1.195 398 P CA -0.494 62.732 63.100 0.211 0.000 0.768 398 P CB 0.486 32.266 31.700 0.133 0.000 0.838 399 L N 4.305 125.606 121.223 0.129 0.000 2.127 399 L HA -0.178 4.163 4.340 0.002 0.000 0.211 399 L C 1.993 178.908 176.870 0.076 0.000 1.089 399 L CA 1.836 56.730 54.840 0.091 0.000 0.757 399 L CB -1.082 41.019 42.059 0.070 0.000 0.899 399 L HN 0.451 nan 8.230 nan 0.000 0.434 400 M N -2.944 116.681 119.600 0.043 0.000 2.279 400 M HA -0.161 4.320 4.480 0.002 0.000 0.264 400 M C 1.675 177.992 176.300 0.028 0.000 1.062 400 M CA 1.755 57.104 55.300 0.082 0.000 1.099 400 M CB -0.810 31.749 32.600 -0.068 0.000 1.394 400 M HN 0.141 nan 8.290 nan 0.000 0.426 401 H N 0.793 119.927 119.070 0.108 0.000 2.551 401 H HA 0.193 4.750 4.556 0.001 0.000 0.266 401 H C 1.542 176.879 175.328 0.016 0.000 0.964 401 H CA 0.795 56.870 56.048 0.046 0.000 1.180 401 H CB 0.024 29.772 29.762 -0.024 0.000 1.408 401 H HN 0.542 nan 8.280 nan 0.000 0.563 402 K N -0.062 120.413 120.400 0.126 0.000 2.062 402 K HA -0.031 4.290 4.320 0.002 0.000 0.205 402 K C 2.025 178.634 176.600 0.014 0.000 1.051 402 K CA 0.746 57.072 56.287 0.065 0.000 0.941 402 K CB 0.324 32.857 32.500 0.054 0.000 0.719 402 K HN -0.029 nan 8.250 nan 0.000 0.440 403 V N 1.191 121.086 119.914 -0.031 0.000 2.488 403 V HA -0.178 3.943 4.120 0.002 0.000 0.246 403 V C 2.135 178.095 176.094 -0.222 0.000 1.046 403 V CA 1.977 64.156 62.300 -0.203 0.000 1.053 403 V CB -0.097 31.507 31.823 -0.365 0.000 0.679 403 V HN 0.398 nan 8.190 nan 0.000 0.458 404 S N -0.123 115.592 115.700 0.025 0.000 2.481 404 S HA 0.136 4.607 4.470 0.002 0.000 0.231 404 S C 1.746 176.427 174.600 0.135 0.000 0.996 404 S CA 1.180 59.495 58.200 0.192 0.000 0.942 404 S CB 0.357 63.821 63.200 0.440 0.000 0.768 404 S HN 1.037 nan 8.310 nan 0.000 0.520 405 G N 0.592 109.443 108.800 0.085 0.000 2.279 405 G HA2 -0.240 3.721 3.960 0.002 0.000 0.223 405 G HA3 -0.240 3.721 3.960 0.002 0.000 0.223 405 G C 0.448 175.394 174.900 0.078 0.000 1.015 405 G CA -0.000 45.146 45.100 0.077 0.000 0.621 405 G HN 0.696 nan 8.290 nan 0.000 0.506 406 S N 1.832 117.550 115.700 0.031 0.000 4.175 406 S HA 0.278 4.750 4.470 0.002 0.000 0.193 406 S C 1.384 175.772 174.600 -0.353 0.000 1.373 406 S CA 0.292 58.342 58.200 -0.251 0.000 0.908 406 S CB 0.512 63.430 63.200 -0.470 0.000 1.547 406 S HN 0.538 nan 8.310 nan 0.000 0.440 407 K N 0.632 120.984 120.400 -0.080 0.000 2.442 407 K HA -0.106 4.215 4.320 0.002 0.000 0.198 407 K C 1.232 177.818 176.600 -0.023 0.000 1.042 407 K CA 0.926 57.203 56.287 -0.017 0.000 0.958 407 K CB -0.165 32.372 32.500 0.062 0.000 0.766 407 K HN 0.817 nan 8.250 nan 0.000 0.474 408 Y N -0.101 120.183 120.300 -0.027 0.000 2.546 408 Y HA 0.165 4.715 4.550 0.001 0.000 0.287 408 Y C 0.165 176.022 175.900 -0.071 0.000 1.158 408 Y CA -0.288 57.789 58.100 -0.039 0.000 1.307 408 Y CB -0.272 38.164 38.460 -0.039 0.000 1.036 408 Y HN -0.280 nan 8.280 nan 0.000 0.532 409 K N 2.640 122.699 120.400 -0.568 0.000 2.083 409 K HA 0.131 4.452 4.320 0.002 0.000 0.246 409 K C -0.378 176.104 176.600 -0.198 0.000 1.160 409 K CA 0.028 56.050 56.287 -0.442 0.000 1.060 409 K CB -0.146 31.884 32.500 -0.784 0.000 1.417 409 K HN 0.188 nan 8.250 nan 0.000 0.329 410 T N 2.538 117.022 114.554 -0.117 0.000 2.851 410 T HA 0.076 4.428 4.350 0.002 0.000 0.298 410 T C -0.223 174.379 174.700 -0.163 0.000 0.977 410 T CA -0.232 61.802 62.100 -0.110 0.000 1.126 410 T CB 0.197 69.028 68.868 -0.061 0.000 0.916 410 T HN 0.223 nan 8.240 nan 0.000 0.529 411 F N 4.125 123.812 119.950 -0.437 0.000 2.404 411 F HA 0.532 5.060 4.527 0.002 0.000 0.345 411 F C -0.466 175.104 175.800 -0.384 0.000 1.110 411 F CA -0.621 57.088 58.000 -0.486 0.000 1.130 411 F CB 0.713 39.178 39.000 -0.892 0.000 1.129 411 F HN 0.236 nan 8.300 nan 0.000 0.500 412 V N 5.368 124.989 119.914 -0.489 0.000 2.540 412 V HA 0.805 4.926 4.120 0.002 0.000 0.302 412 V C -0.569 175.468 176.094 -0.095 0.000 1.035 412 V CA -0.715 61.496 62.300 -0.149 0.000 0.873 412 V CB 1.376 33.117 31.823 -0.137 0.000 0.992 412 V HN 0.975 nan 8.190 nan 0.000 0.428 413 A N 4.622 127.560 122.820 0.197 0.000 2.374 413 A HA 0.900 5.222 4.320 0.002 0.000 0.305 413 A C -0.768 176.927 177.584 0.184 0.000 1.053 413 A CA -0.734 51.453 52.037 0.250 0.000 0.726 413 A CB 1.583 20.851 19.000 0.448 0.000 1.229 413 A HN 0.765 nan 8.150 nan 0.000 0.431 414 K N 2.816 123.301 120.400 0.142 0.000 2.565 414 K HA 0.671 4.992 4.320 0.002 0.000 0.249 414 K C -1.857 174.801 176.600 0.096 0.000 0.958 414 K CA -0.349 56.019 56.287 0.134 0.000 0.806 414 K CB 1.234 33.819 32.500 0.141 0.000 1.194 414 K HN 0.682 nan 8.250 nan 0.000 0.434 415 I N 5.265 125.883 120.570 0.081 0.000 2.474 415 I HA 0.451 4.622 4.170 0.002 0.000 0.294 415 I C -0.528 175.632 176.117 0.073 0.000 1.005 415 I CA -1.082 60.203 61.300 -0.025 0.000 1.113 415 I CB 1.891 39.772 38.000 -0.198 0.000 1.289 415 I HN 0.509 nan 8.210 nan 0.000 0.436 416 I N 4.510 125.086 120.570 0.011 0.000 2.465 416 I HA 0.391 4.563 4.170 0.002 0.000 0.291 416 I C -0.045 176.068 176.117 -0.005 0.000 1.014 416 I CA -0.172 61.164 61.300 0.059 0.000 1.093 416 I CB 2.289 40.346 38.000 0.094 0.000 1.267 416 I HN 0.632 nan 8.210 nan 0.000 0.431 417 T N 1.227 115.813 114.554 0.052 0.000 2.916 417 T HA 0.401 4.752 4.350 0.002 0.000 0.292 417 T C -0.470 174.209 174.700 -0.034 0.000 1.064 417 T CA -0.932 61.158 62.100 -0.016 0.000 1.011 417 T CB 1.723 70.623 68.868 0.053 0.000 1.152 417 T HN 0.392 nan 8.240 nan 0.000 0.510 418 N N 0.442 119.056 118.700 -0.142 0.000 2.402 418 N HA 0.068 4.809 4.740 0.002 0.000 0.252 418 N C 0.811 176.349 175.510 0.048 0.000 1.118 418 N CA -0.178 52.784 53.050 -0.146 0.000 0.945 418 N CB -0.084 38.221 38.487 -0.303 0.000 1.147 418 N HN 0.863 nan 8.380 nan 0.000 0.495 419 H N 2.407 121.510 119.070 0.055 0.000 2.521 419 H HA -0.020 4.537 4.556 0.002 0.000 0.286 419 H C 0.619 175.997 175.328 0.083 0.000 1.034 419 H CA 0.930 57.044 56.048 0.109 0.000 1.278 419 H CB 0.675 30.548 29.762 0.184 0.000 1.386 419 H HN 0.539 nan 8.280 nan 0.000 0.567 420 S N 0.455 116.181 115.700 0.043 0.000 2.402 420 S HA -0.122 4.349 4.470 0.002 0.000 0.229 420 S C 1.302 175.870 174.600 -0.053 0.000 1.021 420 S CA 1.478 59.671 58.200 -0.012 0.000 0.974 420 S CB 0.024 63.257 63.200 0.055 0.000 0.800 420 S HN 0.731 nan 8.310 nan 0.000 0.484 421 D N -1.648 118.729 120.400 -0.039 0.000 2.520 421 D HA 0.268 4.909 4.640 0.002 0.000 0.223 421 D C 1.126 177.396 176.300 -0.050 0.000 1.186 421 D CA 0.685 54.660 54.000 -0.041 0.000 0.821 421 D CB -0.275 40.515 40.800 -0.017 0.000 1.072 421 D HN 0.358 nan 8.370 nan 0.000 0.518 422 G N 0.364 109.136 108.800 -0.048 0.000 2.175 422 G HA2 -0.268 3.693 3.960 0.002 0.000 0.244 422 G HA3 -0.268 3.693 3.960 0.002 0.000 0.244 422 G C 0.404 175.252 174.900 -0.087 0.000 0.982 422 G CA 0.298 45.372 45.100 -0.043 0.000 0.641 422 G HN 0.440 nan 8.290 nan 0.000 0.527 423 T N 1.321 115.819 114.554 -0.094 0.000 2.902 423 T HA 0.390 4.741 4.350 0.002 0.000 0.301 423 T C 0.751 175.349 174.700 -0.169 0.000 1.012 423 T CA 0.042 62.070 62.100 -0.121 0.000 1.151 423 T CB 2.216 71.022 68.868 -0.102 0.000 0.946 423 T HN 0.490 nan 8.240 nan 0.000 0.542 424 V N 5.562 125.351 119.914 -0.209 0.000 2.439 424 V HA 0.090 4.211 4.120 0.002 0.000 0.271 424 V C 1.271 177.254 176.094 -0.185 0.000 1.040 424 V CA 0.103 62.243 62.300 -0.267 0.000 1.002 424 V CB 0.374 31.932 31.823 -0.441 0.000 1.000 424 V HN 0.826 nan 8.190 nan 0.000 0.477 425 L N 4.324 125.444 121.223 -0.172 0.000 2.416 425 L HA 0.447 4.788 4.340 0.002 0.000 0.216 425 L C 1.046 177.865 176.870 -0.084 0.000 1.098 425 L CA 0.723 55.485 54.840 -0.131 0.000 0.840 425 L CB 0.086 42.042 42.059 -0.172 0.000 0.981 425 L HN 0.787 nan 8.230 nan 0.000 0.462 426 G N -0.725 108.002 108.800 -0.121 0.000 2.616 426 G HA2 0.512 4.474 3.960 0.002 0.000 0.294 426 G HA3 0.512 4.474 3.960 0.002 0.000 0.294 426 G C -1.958 172.732 174.900 -0.350 0.000 1.489 426 G CA -0.357 44.624 45.100 -0.198 0.000 0.836 426 G HN -0.299 nan 8.290 nan 0.000 0.527 427 V N 2.216 121.809 119.914 -0.534 0.000 2.623 427 V HA 0.622 4.743 4.120 0.002 0.000 0.304 427 V C -1.152 174.579 176.094 -0.606 0.000 1.054 427 V CA -0.923 61.138 62.300 -0.399 0.000 0.882 427 V CB 1.906 33.666 31.823 -0.105 0.000 1.002 427 V HN 0.829 nan 8.190 nan 0.000 0.424 428 H N 5.211 124.297 119.070 0.027 0.000 2.667 428 H HA 0.700 5.257 4.556 0.002 0.000 0.353 428 H C -1.156 174.167 175.328 -0.010 0.000 1.072 428 H CA -0.516 55.540 56.048 0.012 0.000 1.214 428 H CB 2.396 32.163 29.762 0.009 0.000 1.600 428 H HN 0.437 nan 8.280 nan 0.000 0.527 429 L N 3.247 124.489 121.223 0.033 0.000 2.401 429 L HA 0.442 4.784 4.340 0.002 0.000 0.266 429 L C -0.914 175.814 176.870 -0.236 0.000 0.991 429 L CA -1.030 53.742 54.840 -0.115 0.000 0.818 429 L CB 2.739 44.762 42.059 -0.059 0.000 1.321 429 L HN 0.242 nan 8.230 nan 0.000 0.413 430 L N 1.940 122.880 121.223 -0.472 0.000 2.409 430 L HA 1.008 5.350 4.340 0.002 0.000 0.272 430 L C -0.259 176.168 176.870 -0.738 0.000 0.980 430 L CA 0.320 54.900 54.840 -0.434 0.000 0.826 430 L CB 1.782 43.662 42.059 -0.299 0.000 1.268 430 L HN 0.739 nan 8.230 nan 0.000 0.407 431 G N 2.715 111.246 108.800 -0.449 0.000 2.359 431 G HA2 0.079 4.041 3.960 0.002 0.000 0.314 431 G HA3 0.079 4.041 3.960 0.002 0.000 0.314 431 G C -1.839 173.078 174.900 0.029 0.000 1.364 431 G CA -0.963 43.986 45.100 -0.251 0.000 0.978 431 G HN 0.569 nan 8.290 nan 0.000 0.615 432 D N 0.319 120.832 120.400 0.188 0.000 2.455 432 D HA 0.221 4.862 4.640 0.002 0.000 0.241 432 D C 1.131 177.544 176.300 0.189 0.000 1.138 432 D CA 1.024 55.119 54.000 0.160 0.000 0.877 432 D CB 0.491 41.398 40.800 0.178 0.000 1.187 432 D HN 0.643 nan 8.370 nan 0.000 0.451 433 N N 0.412 119.180 118.700 0.113 0.000 2.909 433 N HA -0.270 4.471 4.740 0.002 0.000 0.242 433 N C 0.989 176.555 175.510 0.093 0.000 0.975 433 N CA 0.663 53.771 53.050 0.098 0.000 0.921 433 N CB -0.824 37.719 38.487 0.095 0.000 1.112 433 N HN 0.478 nan 8.380 nan 0.000 0.581 434 A N 0.383 123.250 122.820 0.077 0.000 1.948 434 A HA -0.084 4.237 4.320 0.002 0.000 0.220 434 A C -0.344 177.225 177.584 -0.024 0.000 1.177 434 A CA 1.905 53.967 52.037 0.040 0.000 0.636 434 A CB -1.005 17.955 19.000 -0.067 0.000 0.815 434 A HN 0.312 nan 8.150 nan 0.000 0.449 435 P HA -0.137 nan 4.420 nan 0.000 0.216 435 P C 1.250 178.550 177.300 -0.001 0.000 1.150 435 P CA 1.148 64.182 63.100 -0.110 0.000 0.837 435 P CB 0.020 31.578 31.700 -0.236 0.000 0.786 436 E N -0.618 119.602 120.200 0.035 0.000 2.107 436 E HA -0.049 4.302 4.350 0.002 0.000 0.191 436 E C 2.100 178.719 176.600 0.031 0.000 0.982 436 E CA 0.877 57.302 56.400 0.042 0.000 0.809 436 E CB -0.625 29.103 29.700 0.048 0.000 0.756 436 E HN 0.339 nan 8.360 nan 0.000 0.459 437 I N 0.597 121.193 120.570 0.044 0.000 2.394 437 I HA -0.209 3.962 4.170 0.002 0.000 0.251 437 I C 2.334 178.470 176.117 0.031 0.000 1.136 437 I CA 0.487 61.816 61.300 0.048 0.000 1.425 437 I CB -0.089 37.973 38.000 0.103 0.000 1.079 437 I HN 0.017 nan 8.210 nan 0.000 0.425 438 I N 0.713 121.298 120.570 0.024 0.000 2.761 438 I HA -0.224 3.947 4.170 0.002 0.000 0.261 438 I C 2.363 178.482 176.117 0.003 0.000 1.198 438 I CA 1.209 62.517 61.300 0.013 0.000 1.482 438 I CB -0.298 37.700 38.000 -0.002 0.000 1.100 438 I HN 0.157 nan 8.210 nan 0.000 0.445 439 Q N 0.574 120.376 119.800 0.002 0.000 2.084 439 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 439 Q C 2.209 178.202 176.000 -0.012 0.000 0.978 439 Q CA 2.158 57.960 55.803 -0.002 0.000 0.844 439 Q CB -0.913 27.827 28.738 0.003 0.000 0.898 439 Q HN 0.484 nan 8.270 nan 0.000 0.426 440 G N 0.362 109.149 108.800 -0.022 0.000 2.408 440 G HA2 -0.156 3.805 3.960 0.002 0.000 0.217 440 G HA3 -0.156 3.805 3.960 0.002 0.000 0.217 440 G C 1.245 176.116 174.900 -0.050 0.000 1.150 440 G CA 0.790 45.863 45.100 -0.043 0.000 0.776 440 G HN 0.365 nan 8.290 nan 0.000 0.542 441 I N 2.024 122.575 120.570 -0.031 0.000 2.286 441 I HA -0.064 4.107 4.170 0.002 0.000 0.248 441 I C 2.993 179.127 176.117 0.029 0.000 1.115 441 I CA 1.140 62.446 61.300 0.009 0.000 1.392 441 I CB -1.604 36.429 38.000 0.055 0.000 1.065 441 I HN 0.213 nan 8.210 nan 0.000 0.418 442 G N 1.436 110.240 108.800 0.007 0.000 2.442 442 G HA2 -0.202 3.759 3.960 0.002 0.000 0.219 442 G HA3 -0.202 3.759 3.960 0.002 0.000 0.219 442 G C 1.801 176.701 174.900 0.000 0.000 1.141 442 G CA 0.568 45.669 45.100 0.002 0.000 0.763 442 G HN 0.380 nan 8.290 nan 0.000 0.554 443 I N 0.334 120.899 120.570 -0.009 0.000 2.252 443 I HA -0.182 3.989 4.170 0.002 0.000 0.245 443 I C 2.796 178.910 176.117 -0.005 0.000 1.102 443 I CA 0.523 61.816 61.300 -0.013 0.000 1.385 443 I CB -0.466 37.519 38.000 -0.025 0.000 1.064 443 I HN 0.172 nan 8.210 nan 0.000 0.414 444 C N 0.632 119.932 119.300 -0.000 0.000 2.413 444 C HA -0.153 4.308 4.460 0.002 0.000 0.276 444 C C 2.714 177.744 174.990 0.066 0.000 1.248 444 C CA 0.589 59.626 59.018 0.033 0.000 1.742 444 C CB -0.962 26.815 27.740 0.062 0.000 2.017 444 C HN 0.431 nan 8.230 nan 0.000 0.481 445 L N 0.666 121.925 121.223 0.061 0.000 2.141 445 L HA -0.045 4.297 4.340 0.002 0.000 0.209 445 L C 2.387 179.265 176.870 0.012 0.000 1.094 445 L CA 1.589 56.448 54.840 0.032 0.000 0.763 445 L CB -0.626 41.441 42.059 0.013 0.000 0.908 445 L HN 0.159 nan 8.230 nan 0.000 0.437 446 K N -0.341 120.064 120.400 0.007 0.000 2.283 446 K HA -0.016 4.305 4.320 0.002 0.000 0.202 446 K C 1.556 178.156 176.600 0.001 0.000 1.048 446 K CA 1.093 57.380 56.287 -0.000 0.000 0.948 446 K CB -0.134 32.362 32.500 -0.006 0.000 0.742 446 K HN 0.232 nan 8.250 nan 0.000 0.458 447 L N 0.186 121.412 121.223 0.005 0.000 2.628 447 L HA 0.163 4.505 4.340 0.002 0.000 0.229 447 L C -0.530 176.343 176.870 0.006 0.000 1.137 447 L CA -0.065 54.777 54.840 0.003 0.000 0.909 447 L CB -0.508 41.550 42.059 -0.001 0.000 1.137 447 L HN 0.284 nan 8.230 nan 0.000 0.470 448 N N 0.071 118.775 118.700 0.007 0.000 2.740 448 N HA -0.186 4.555 4.740 0.002 0.000 0.248 448 N C 0.295 175.805 175.510 -0.000 0.000 1.062 448 N CA 0.328 53.378 53.050 -0.000 0.000 0.704 448 N CB -0.790 37.695 38.487 -0.003 0.000 0.968 448 N HN 0.447 nan 8.380 nan 0.000 0.547 449 A N 0.252 123.089 122.820 0.029 0.000 2.466 449 A HA 0.311 4.633 4.320 0.002 0.000 0.238 449 A C 0.682 178.251 177.584 -0.024 0.000 1.074 449 A CA 0.440 52.510 52.037 0.055 0.000 0.774 449 A CB 0.525 19.660 19.000 0.224 0.000 1.015 449 A HN 0.311 nan 8.150 nan 0.000 0.498 450 K N 0.579 120.949 120.400 -0.050 0.000 2.185 450 K HA 0.395 4.716 4.320 0.002 0.000 0.240 450 K C 0.805 177.269 176.600 -0.226 0.000 0.983 450 K CA -0.781 55.423 56.287 -0.137 0.000 0.873 450 K CB 1.483 33.917 32.500 -0.110 0.000 1.118 450 K HN 0.537 nan 8.250 nan 0.000 0.441 451 I N 1.521 121.895 120.570 -0.326 0.000 2.454 451 I HA -0.259 3.912 4.170 0.002 0.000 0.254 451 I C 1.846 177.606 176.117 -0.596 0.000 1.156 451 I CA 1.682 62.708 61.300 -0.456 0.000 1.433 451 I CB -0.148 37.597 38.000 -0.426 0.000 1.082 451 I HN 0.718 nan 8.210 nan 0.000 0.432 452 S N -0.622 114.686 115.700 -0.654 0.000 2.402 452 S HA -0.156 4.315 4.470 0.002 0.000 0.229 452 S C 1.752 175.967 174.600 -0.642 0.000 1.021 452 S CA 1.123 58.656 58.200 -1.111 0.000 0.974 452 S CB -0.651 62.275 63.200 -0.456 0.000 0.800 452 S HN 0.474 nan 8.310 nan 0.000 0.484 453 D N 0.890 121.131 120.400 -0.266 0.000 2.144 453 D HA 0.008 4.649 4.640 0.002 0.000 0.200 453 D C 1.434 177.724 176.300 -0.017 0.000 0.978 453 D CA 0.872 54.819 54.000 -0.088 0.000 0.833 453 D CB -0.315 40.496 40.800 0.018 0.000 0.961 453 D HN 0.384 nan 8.370 nan 0.000 0.470 454 F N 0.741 120.524 119.950 -0.279 0.000 2.098 454 F HA -0.144 4.384 4.527 0.002 0.000 0.294 454 F C 2.182 177.911 175.800 -0.118 0.000 1.107 454 F CA 0.699 58.593 58.000 -0.176 0.000 1.234 454 F CB -1.214 37.688 39.000 -0.164 0.000 1.002 454 F HN 0.072 nan 8.300 nan 0.000 0.472 455 Y N -1.756 118.614 120.300 0.118 0.000 2.529 455 Y HA 0.237 4.789 4.550 0.003 0.000 0.290 455 Y C 1.178 177.088 175.900 0.016 0.000 1.177 455 Y CA -0.108 58.017 58.100 0.043 0.000 1.305 455 Y CB -1.575 36.898 38.460 0.020 0.000 1.047 455 Y HN -0.026 nan 8.280 nan 0.000 0.522 456 N N -0.014 118.716 118.700 0.050 0.000 2.280 456 N HA 0.041 4.782 4.740 0.002 0.000 0.192 456 N C -0.257 175.261 175.510 0.012 0.000 1.109 456 N CA 0.354 53.441 53.050 0.062 0.000 0.855 456 N CB 0.230 38.716 38.487 -0.001 0.000 0.974 456 N HN 0.221 nan 8.380 nan 0.000 0.482 457 T N 1.446 115.991 114.554 -0.015 0.000 2.869 457 T HA 0.358 4.709 4.350 0.002 0.000 0.295 457 T C 0.853 175.539 174.700 -0.023 0.000 0.987 457 T CA -0.281 61.793 62.100 -0.044 0.000 1.109 457 T CB 1.328 70.135 68.868 -0.102 0.000 0.932 457 T HN -0.052 nan 8.240 nan 0.000 0.518 458 I N 2.283 122.837 120.570 -0.026 0.000 2.529 458 I HA 0.322 4.494 4.170 0.002 0.000 0.284 458 I C 1.330 177.429 176.117 -0.029 0.000 1.082 458 I CA -0.228 61.059 61.300 -0.021 0.000 1.406 458 I CB 0.670 38.658 38.000 -0.020 0.000 1.405 458 I HN 0.643 nan 8.210 nan 0.000 0.548 459 G N 5.017 113.803 108.800 -0.024 0.000 2.476 459 G HA2 0.433 4.394 3.960 0.002 0.000 0.269 459 G HA3 0.433 4.394 3.960 0.002 0.000 0.269 459 G C -0.500 174.401 174.900 0.002 0.000 1.195 459 G CA -0.420 44.669 45.100 -0.019 0.000 0.843 459 G HN 0.379 nan 8.290 nan 0.000 0.545 460 V N 2.220 122.137 119.914 0.004 0.000 2.385 460 V HA 0.225 4.346 4.120 0.002 0.000 0.269 460 V C -0.110 176.019 176.094 0.058 0.000 1.043 460 V CA -0.406 61.903 62.300 0.015 0.000 0.906 460 V CB 0.596 32.410 31.823 -0.014 0.000 0.995 460 V HN 0.822 nan 8.190 nan 0.000 0.467 461 H N 6.213 125.257 119.070 -0.044 0.000 2.495 461 H HA 0.708 5.265 4.556 0.001 0.000 0.348 461 H C -2.515 172.791 175.328 -0.037 0.000 1.113 461 H CA -1.957 54.064 56.048 -0.046 0.000 1.195 461 H CB 1.928 31.664 29.762 -0.043 0.000 1.521 461 H HN 0.517 nan 8.280 nan 0.000 0.509 462 P HA 0.312 nan 4.420 nan 0.000 0.297 462 P C -1.211 175.988 177.300 -0.168 0.000 1.331 462 P CA -0.629 62.207 63.100 -0.441 0.000 0.803 462 P CB 1.388 32.786 31.700 -0.504 0.000 0.929 463 T N -2.033 112.465 114.554 -0.092 0.000 2.841 463 T HA 0.388 4.739 4.350 0.002 0.000 0.296 463 T C 0.750 175.392 174.700 -0.097 0.000 1.166 463 T CA -0.549 61.504 62.100 -0.079 0.000 1.007 463 T CB 1.195 70.029 68.868 -0.057 0.000 1.253 463 T HN -0.023 nan 8.240 nan 0.000 0.511 464 S N 0.172 115.787 115.700 -0.143 0.000 2.395 464 S HA 0.137 4.608 4.470 0.002 0.000 0.225 464 S C 2.445 176.915 174.600 -0.216 0.000 1.027 464 S CA 0.706 58.727 58.200 -0.299 0.000 0.965 464 S CB -0.769 62.023 63.200 -0.680 0.000 0.812 464 S HN 0.929 nan 8.310 nan 0.000 0.482 465 A N 2.331 125.094 122.820 -0.095 0.000 2.024 465 A HA -0.189 4.132 4.320 0.002 0.000 0.220 465 A C 1.968 179.542 177.584 -0.017 0.000 1.164 465 A CA 1.607 53.637 52.037 -0.012 0.000 0.643 465 A CB -0.643 18.355 19.000 -0.002 0.000 0.806 465 A HN 0.762 nan 8.150 nan 0.000 0.451 466 E N -0.483 119.692 120.200 -0.041 0.000 2.338 466 E HA -0.188 4.163 4.350 0.002 0.000 0.197 466 E C 1.285 177.863 176.600 -0.037 0.000 1.007 466 E CA 0.902 57.281 56.400 -0.034 0.000 0.849 466 E CB -0.230 29.458 29.700 -0.019 0.000 0.774 466 E HN 0.513 nan 8.360 nan 0.000 0.506 467 E N 1.151 121.314 120.200 -0.060 0.000 2.160 467 E HA -0.137 4.215 4.350 0.002 0.000 0.195 467 E C 2.108 178.744 176.600 0.059 0.000 0.991 467 E CA 0.781 57.149 56.400 -0.054 0.000 0.810 467 E CB -0.118 29.554 29.700 -0.046 0.000 0.742 467 E HN 0.475 nan 8.360 nan 0.000 0.466 468 L N -0.384 120.903 121.223 0.106 0.000 2.275 468 L HA -0.149 4.192 4.340 0.002 0.000 0.215 468 L C 2.036 179.016 176.870 0.184 0.000 1.119 468 L CA 0.505 55.453 54.840 0.179 0.000 0.790 468 L CB -0.112 42.062 42.059 0.193 0.000 0.919 468 L HN 0.124 nan 8.230 nan 0.000 0.443 469 C N -1.327 118.027 119.300 0.089 0.000 2.754 469 C HA 0.131 4.592 4.460 0.002 0.000 0.276 469 C C 1.904 176.954 174.990 0.100 0.000 1.264 469 C CA -0.063 59.009 59.018 0.090 0.000 1.700 469 C CB -0.758 26.990 27.740 0.014 0.000 1.885 469 C HN 0.354 nan 8.230 nan 0.000 0.607 470 S N 0.008 115.751 115.700 0.072 0.000 2.730 470 S HA 0.318 4.789 4.470 0.002 0.000 0.244 470 S C 0.205 174.833 174.600 0.046 0.000 1.022 470 S CA -0.062 58.158 58.200 0.033 0.000 1.014 470 S CB -0.040 63.143 63.200 -0.029 0.000 0.963 470 S HN 0.535 nan 8.310 nan 0.000 0.540 471 M N 1.749 121.407 119.600 0.096 0.000 2.055 471 M HA 0.398 4.879 4.480 0.002 0.000 0.347 471 M C 0.978 177.355 176.300 0.129 0.000 1.123 471 M CA -0.136 55.234 55.300 0.118 0.000 1.035 471 M CB 1.148 33.819 32.600 0.119 0.000 1.484 471 M HN 0.076 nan 8.290 nan 0.000 0.428 472 R N 0.593 121.145 120.500 0.086 0.000 2.369 472 R HA 0.207 4.548 4.340 0.002 0.000 0.210 472 R C -0.395 175.987 176.300 0.135 0.000 0.881 472 R CA 0.637 56.689 56.100 -0.080 0.000 1.031 472 R CB 0.937 31.038 30.300 -0.331 0.000 1.184 472 R HN 0.513 nan 8.270 nan 0.000 0.581 473 T N 2.560 117.220 114.554 0.177 0.000 2.812 473 T HA 0.415 4.767 4.350 0.002 0.000 0.282 473 T C -2.702 171.902 174.700 -0.159 0.000 0.990 473 T CA -1.547 60.589 62.100 0.060 0.000 0.960 473 T CB 2.130 70.997 68.868 -0.002 0.000 0.948 473 T HN -0.064 nan 8.240 nan 0.000 0.438 474 P HA 0.233 nan 4.420 nan 0.000 0.269 474 P C 0.415 177.316 177.300 -0.666 0.000 1.215 474 P CA -0.224 62.199 63.100 -1.128 0.000 0.780 474 P CB 0.568 31.405 31.700 -1.437 0.000 0.898 475 S N 0.607 115.941 115.700 -0.610 0.000 2.388 475 S HA 0.057 4.528 4.470 0.002 0.000 0.223 475 S C 0.285 174.747 174.600 -0.231 0.000 1.034 475 S CA 0.940 58.963 58.200 -0.295 0.000 0.963 475 S CB -0.583 62.545 63.200 -0.121 0.000 0.827 475 S HN 0.691 nan 8.310 nan 0.000 0.481 476 Y N -2.019 117.978 120.300 -0.505 0.000 2.764 476 Y HA 0.740 5.291 4.550 0.001 0.000 0.331 476 Y C -1.554 173.940 175.900 -0.677 0.000 1.280 476 Y CA -2.244 55.593 58.100 -0.438 0.000 1.065 476 Y CB 0.487 38.784 38.460 -0.272 0.000 1.319 476 Y HN -0.078 nan 8.280 nan 0.000 0.453 477 Y N -0.889 119.317 120.300 -0.155 0.000 2.634 477 Y HA 0.654 5.205 4.550 0.002 0.000 0.340 477 Y C -1.554 174.215 175.900 -0.218 0.000 1.058 477 Y CA -1.620 56.350 58.100 -0.216 0.000 1.081 477 Y CB 1.833 40.176 38.460 -0.196 0.000 1.295 477 Y HN 0.565 nan 8.280 nan 0.000 0.487 478 Y N 0.536 120.972 120.300 0.227 0.000 2.338 478 Y HA 0.570 5.122 4.550 0.003 0.000 0.328 478 Y C -0.847 175.138 175.900 0.143 0.000 0.965 478 Y CA -1.102 57.105 58.100 0.179 0.000 1.208 478 Y CB 1.585 40.141 38.460 0.158 0.000 1.132 478 Y HN 0.227 nan 8.280 nan 0.000 0.469 479 V N 5.188 125.247 119.914 0.241 0.000 2.334 479 V HA 0.275 4.396 4.120 0.002 0.000 0.281 479 V C 0.051 176.232 176.094 0.145 0.000 1.016 479 V CA -1.350 61.044 62.300 0.158 0.000 0.832 479 V CB 1.206 33.077 31.823 0.081 0.000 0.999 479 V HN 0.673 nan 8.190 nan 0.000 0.439 480 K N 4.112 124.592 120.400 0.134 0.000 3.035 480 K HA -0.248 4.073 4.320 0.002 0.000 0.262 480 K C 1.210 177.873 176.600 0.106 0.000 1.024 480 K CA 0.952 57.299 56.287 0.100 0.000 0.748 480 K CB -1.510 31.032 32.500 0.070 0.000 1.247 480 K HN 1.645 nan 8.250 nan 0.000 0.482 481 G N -0.610 108.279 108.800 0.148 0.000 2.234 481 G HA2 -0.338 3.624 3.960 0.002 0.000 0.260 481 G HA3 -0.338 3.624 3.960 0.002 0.000 0.260 481 G C -0.094 174.956 174.900 0.251 0.000 0.987 481 G CA 0.669 45.853 45.100 0.141 0.000 0.625 481 G HN 0.483 nan 8.290 nan 0.000 0.532 482 E N 0.797 121.130 120.200 0.223 0.000 2.259 482 E HA 0.455 4.806 4.350 0.002 0.000 0.281 482 E C 0.267 176.991 176.600 0.206 0.000 1.027 482 E CA -0.501 56.009 56.400 0.182 0.000 0.838 482 E CB 1.202 30.962 29.700 0.101 0.000 1.066 482 E HN 0.344 nan 8.360 nan 0.000 0.401 483 K N 3.856 124.325 120.400 0.116 0.000 2.339 483 K HA 0.232 4.553 4.320 0.002 0.000 0.286 483 K C -0.735 175.842 176.600 -0.038 0.000 1.050 483 K CA 0.259 56.480 56.287 -0.111 0.000 0.956 483 K CB 0.472 32.839 32.500 -0.222 0.000 0.990 483 K HN 0.494 nan 8.250 nan 0.000 0.475 484 M N 2.702 122.302 119.600 0.001 0.000 2.619 484 M HA 0.332 4.813 4.480 0.002 0.000 0.297 484 M C -1.253 175.125 176.300 0.130 0.000 1.229 484 M CA -0.645 54.680 55.300 0.042 0.000 0.860 484 M CB 2.707 35.323 32.600 0.026 0.000 1.741 484 M HN 0.579 nan 8.290 nan 0.000 0.462 485 E N 0.936 121.197 120.200 0.102 0.000 2.343 485 E HA 0.415 4.766 4.350 0.002 0.000 0.270 485 E C -1.436 175.221 176.600 0.096 0.000 0.895 485 E CA -1.071 55.421 56.400 0.154 0.000 0.767 485 E CB 2.518 32.267 29.700 0.081 0.000 1.248 485 E HN 0.396 nan 8.360 nan 0.000 0.440 486 K N 2.802 123.288 120.400 0.142 0.000 2.326 486 K HA 0.207 4.528 4.320 0.002 0.000 0.275 486 K C -1.669 174.955 176.600 0.041 0.000 1.018 486 K CA -1.087 55.237 56.287 0.061 0.000 0.962 486 K CB 0.198 32.758 32.500 0.099 0.000 0.953 486 K HN 0.416 nan 8.250 nan 0.000 0.475 487 P HA 0.000 nan 4.420 nan 0.000 0.216 487 P CA 0.000 63.108 63.100 0.013 0.000 0.800 487 P CB 0.000 31.703 31.700 0.004 0.000 0.726