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 3hgk_1_D DATA FIRST_RESID 31 DATA SEQUENCE LVDLEEATNN FDHKFLIGHG VFGKVYKGVL RDGAKVALKR RTPESSQGIE DATA SEQUENCE EFETEIETLS FCRHPHLVSL IGFCDERNEM ILIYKYMENG NLKRHLYGSD DATA SEQUENCE LPTMSMSWEQ RLEICIGAAR GLHYLHTRAI IHRDVKSINI LLDENFVPKI DATA SEQUENCE TDFGISKKGT ELGQTHLXXV VKGTLGYIDP EYFIKGRLTE KSDVYSFGVV DATA SEQUENCE LFEVLCARSA IVQSLPREMV NLAEWAVESH NNGQLEQIVD PNLADKIRPE DATA SEQUENCE SLRKFGDTAV KCLALSSEDR PSMGDVLWKL EYALRLQE 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.846 176.870 -0.039 0.000 1.165 31 L CA 0.000 54.810 54.840 -0.051 0.000 0.813 31 L CB 0.000 42.015 42.059 -0.074 0.000 0.961 32 V N 1.749 121.625 119.914 -0.062 0.000 2.839 32 V HA 0.185 4.304 4.120 -0.002 0.000 0.284 32 V C -1.159 174.901 176.094 -0.057 0.000 1.397 32 V CA -0.415 61.870 62.300 -0.025 0.000 0.938 32 V CB 2.117 33.954 31.823 0.023 0.000 1.112 32 V HN 0.866 nan 8.190 nan 0.000 0.443 33 D N 2.806 123.170 120.400 -0.060 0.000 2.789 33 D HA 0.560 5.198 4.640 -0.002 0.000 0.258 33 D C 1.006 177.327 176.300 0.035 0.000 1.215 33 D CA 0.218 54.181 54.000 -0.063 0.000 1.113 33 D CB 0.644 41.351 40.800 -0.156 0.000 0.953 33 D HN 0.387 nan 8.370 nan 0.000 0.252 34 L N -1.396 119.884 121.223 0.095 0.000 1.967 34 L HA 0.053 4.391 4.340 -0.002 0.000 0.222 34 L C -0.821 176.097 176.870 0.080 0.000 1.189 34 L CA -0.099 54.786 54.840 0.074 0.000 1.303 34 L CB 0.135 42.202 42.059 0.013 0.000 2.607 34 L HN 0.192 nan 8.230 nan 0.000 0.524 35 E N 2.506 122.755 120.200 0.080 0.000 2.168 35 E HA -0.046 4.303 4.350 -0.002 0.000 0.254 35 E C 0.003 176.668 176.600 0.109 0.000 1.228 35 E CA 0.437 56.873 56.400 0.059 0.000 0.956 35 E CB 0.136 29.857 29.700 0.034 0.000 1.031 35 E HN 0.210 nan 8.360 nan 0.000 0.441 36 E N 3.355 123.507 120.200 -0.081 0.000 2.908 36 E HA 0.298 4.647 4.350 -0.002 0.000 0.291 36 E C -0.838 175.565 176.600 -0.329 0.000 1.154 36 E CA -0.532 55.615 56.400 -0.422 0.000 0.784 36 E CB 0.745 30.081 29.700 -0.607 0.000 1.500 36 E HN 0.633 nan 8.360 nan 0.000 0.382 37 A N 1.872 124.550 122.820 -0.237 0.000 2.455 37 A HA 0.373 4.691 4.320 -0.002 0.000 0.244 37 A C 0.310 177.770 177.584 -0.207 0.000 1.099 37 A CA 0.317 52.247 52.037 -0.178 0.000 0.786 37 A CB 0.981 19.902 19.000 -0.132 0.000 1.051 37 A HN 0.415 nan 8.150 nan 0.000 0.508 38 T N 0.726 115.183 114.554 -0.161 0.000 2.993 38 T HA 0.403 4.752 4.350 -0.002 0.000 0.312 38 T C -0.823 173.797 174.700 -0.134 0.000 1.115 38 T CA -0.646 61.366 62.100 -0.147 0.000 1.027 38 T CB 0.136 68.925 68.868 -0.132 0.000 1.116 38 T HN 0.775 nan 8.240 nan 0.000 0.464 39 N N 4.077 122.702 118.700 -0.125 0.000 2.789 39 N HA -0.190 4.549 4.740 -0.002 0.000 0.309 39 N C 0.480 175.888 175.510 -0.170 0.000 1.174 39 N CA 0.681 53.654 53.050 -0.129 0.000 0.740 39 N CB -0.163 38.275 38.487 -0.082 0.000 1.019 39 N HN 0.736 nan 8.380 nan 0.000 0.571 40 N N 1.794 120.325 118.700 -0.282 0.000 2.171 40 N HA 0.169 4.907 4.740 -0.002 0.000 0.209 40 N C 0.448 175.796 175.510 -0.269 0.000 1.036 40 N CA 0.936 53.760 53.050 -0.376 0.000 1.042 40 N CB 0.060 38.121 38.487 -0.710 0.000 1.280 40 N HN 0.352 nan 8.380 nan 0.000 0.548 41 F N -0.148 119.688 119.950 -0.190 0.000 2.695 41 F HA 0.510 5.035 4.527 -0.002 0.000 0.392 41 F C -0.293 175.340 175.800 -0.279 0.000 1.209 41 F CA -1.767 56.120 58.000 -0.190 0.000 1.138 41 F CB -0.934 37.966 39.000 -0.167 0.000 1.557 41 F HN 0.289 nan 8.300 nan 0.000 0.496 42 D N -1.871 118.653 120.400 0.206 0.000 2.193 42 D HA 0.249 4.887 4.640 -0.002 0.000 0.249 42 D C -1.215 175.001 176.300 -0.141 0.000 1.034 42 D CA -0.346 53.670 54.000 0.028 0.000 0.902 42 D CB 0.512 41.323 40.800 0.018 0.000 1.182 42 D HN 0.481 nan 8.370 nan 0.000 0.436 43 H N 0.608 119.543 119.070 -0.225 0.000 3.026 43 H HA 0.199 4.754 4.556 -0.003 0.000 0.289 43 H C -0.308 174.652 175.328 -0.613 0.000 1.022 43 H CA -0.259 55.483 56.048 -0.511 0.000 1.477 43 H CB 0.583 29.772 29.762 -0.955 0.000 1.510 43 H HN 0.304 nan 8.280 nan 0.000 0.535 44 K N 4.570 124.754 120.400 -0.360 0.000 2.250 44 K HA 0.147 4.465 4.320 -0.002 0.000 0.285 44 K C -1.177 175.478 176.600 0.092 0.000 1.097 44 K CA -0.358 55.821 56.287 -0.180 0.000 0.913 44 K CB -0.438 31.910 32.500 -0.254 0.000 1.179 44 K HN 0.318 nan 8.250 nan 0.000 0.462 45 F N 5.541 125.642 119.950 0.251 0.000 2.539 45 F HA 0.139 4.665 4.527 -0.002 0.000 0.393 45 F C 0.324 176.203 175.800 0.131 0.000 1.032 45 F CA 0.465 58.632 58.000 0.278 0.000 1.120 45 F CB -0.116 38.981 39.000 0.163 0.000 1.014 45 F HN 0.344 nan 8.300 nan 0.000 0.546 46 L N 3.756 125.095 121.223 0.192 0.000 2.600 46 L HA 0.411 4.749 4.340 -0.002 0.000 0.257 46 L C 0.786 177.657 176.870 0.002 0.000 1.048 46 L CA -1.041 53.856 54.840 0.094 0.000 0.869 46 L CB 1.830 43.952 42.059 0.105 0.000 1.482 46 L HN 0.638 nan 8.230 nan 0.000 0.408 47 I N -1.209 119.390 120.570 0.048 0.000 4.856 47 I HA -0.346 3.823 4.170 -0.002 0.000 0.042 47 I C 0.790 176.922 176.117 0.026 0.000 0.633 47 I CA 1.743 63.080 61.300 0.063 0.000 0.384 47 I CB -1.866 36.227 38.000 0.155 0.000 0.422 47 I HN 0.679 nan 8.210 nan 0.000 0.153 48 G N -0.242 108.559 108.800 0.001 0.000 2.522 48 G HA2 0.559 4.518 3.960 -0.002 0.000 0.304 48 G HA3 0.559 4.518 3.960 -0.002 0.000 0.304 48 G C -1.322 173.614 174.900 0.061 0.000 1.210 48 G CA 0.453 45.567 45.100 0.024 0.000 0.960 48 G HN 1.015 nan 8.290 nan 0.000 0.497 49 H N -1.754 117.294 119.070 -0.037 0.000 3.188 49 H HA 0.511 5.066 4.556 -0.002 0.000 0.325 49 H C -0.031 175.293 175.328 -0.007 0.000 1.033 49 H CA 0.151 56.183 56.048 -0.026 0.000 1.443 49 H CB 0.829 30.576 29.762 -0.025 0.000 1.968 49 H HN 0.876 nan 8.280 nan 0.000 0.449 50 G N 1.829 110.438 108.800 -0.319 0.000 2.735 50 G HA2 0.450 4.408 3.960 -0.002 0.000 0.301 50 G HA3 0.450 4.408 3.960 -0.002 0.000 0.301 50 G C 0.420 175.131 174.900 -0.316 0.000 1.279 50 G CA -0.299 44.663 45.100 -0.229 0.000 1.019 50 G HN 0.494 nan 8.290 nan 0.000 0.497 51 V N -0.392 119.410 119.914 -0.187 0.000 2.235 51 V HA -0.113 4.006 4.120 -0.002 0.000 0.244 51 V C 0.859 176.714 176.094 -0.397 0.000 1.036 51 V CA 1.451 63.586 62.300 -0.276 0.000 1.001 51 V CB -0.859 30.873 31.823 -0.151 0.000 0.643 51 V HN 0.419 nan 8.190 nan 0.000 0.463 52 F N 0.746 120.688 119.950 -0.012 0.000 2.334 52 F HA 0.633 5.158 4.527 -0.003 0.000 0.365 52 F C 0.663 176.477 175.800 0.024 0.000 1.124 52 F CA 0.595 58.602 58.000 0.013 0.000 1.166 52 F CB 0.625 39.650 39.000 0.042 0.000 1.355 52 F HN 0.489 nan 8.300 nan 0.000 0.532 53 G N 2.608 111.481 108.800 0.122 0.000 2.371 53 G HA2 0.054 4.013 3.960 -0.002 0.000 0.663 53 G HA3 0.054 4.013 3.960 -0.002 0.000 0.663 53 G C -1.681 173.269 174.900 0.084 0.000 1.311 53 G CA -1.332 43.847 45.100 0.132 0.000 0.985 53 G HN 0.385 nan 8.290 nan 0.000 0.566 54 K N -0.985 119.515 120.400 0.167 0.000 2.328 54 K HA 0.760 5.079 4.320 -0.002 0.000 0.246 54 K C -0.798 175.883 176.600 0.136 0.000 0.955 54 K CA -0.969 55.408 56.287 0.150 0.000 0.817 54 K CB 2.932 35.552 32.500 0.200 0.000 1.208 54 K HN 0.440 nan 8.250 nan 0.000 0.432 55 V N 2.337 122.241 119.914 -0.016 0.000 2.495 55 V HA 0.410 4.529 4.120 -0.002 0.000 0.298 55 V C -1.394 174.639 176.094 -0.101 0.000 1.031 55 V CA -0.834 61.503 62.300 0.063 0.000 0.871 55 V CB 0.865 32.732 31.823 0.073 0.000 0.988 55 V HN 0.600 nan 8.190 nan 0.000 0.432 56 Y N 2.278 122.691 120.300 0.189 0.000 2.425 56 Y HA 0.487 5.036 4.550 -0.003 0.000 0.344 56 Y C 0.161 176.158 175.900 0.161 0.000 0.969 56 Y CA -0.863 57.343 58.100 0.176 0.000 1.052 56 Y CB 1.942 40.529 38.460 0.211 0.000 1.215 56 Y HN 0.500 nan 8.280 nan 0.000 0.451 57 K N 1.909 122.452 120.400 0.240 0.000 2.258 57 K HA 0.669 4.988 4.320 -0.002 0.000 0.284 57 K C -0.289 176.401 176.600 0.149 0.000 1.051 57 K CA -0.216 56.118 56.287 0.078 0.000 0.923 57 K CB 0.481 32.855 32.500 -0.211 0.000 1.046 57 K HN 0.943 nan 8.250 nan 0.000 0.474 58 G N 1.778 110.674 108.800 0.161 0.000 2.659 58 G HA2 0.469 4.428 3.960 -0.002 0.000 0.296 58 G HA3 0.469 4.428 3.960 -0.002 0.000 0.296 58 G C -1.493 173.505 174.900 0.163 0.000 1.369 58 G CA -0.634 44.656 45.100 0.316 0.000 0.937 58 G HN 0.436 nan 8.290 nan 0.000 0.485 59 V N 1.976 122.021 119.914 0.219 0.000 2.427 59 V HA 0.448 4.567 4.120 -0.002 0.000 0.286 59 V C 0.517 176.674 176.094 0.106 0.000 1.034 59 V CA -0.549 61.819 62.300 0.112 0.000 0.893 59 V CB 1.059 32.926 31.823 0.074 0.000 0.982 59 V HN 0.607 nan 8.190 nan 0.000 0.452 60 L N 3.986 125.229 121.223 0.033 0.000 2.567 60 L HA 0.461 4.800 4.340 -0.002 0.000 0.238 60 L C 1.662 178.533 176.870 0.001 0.000 1.168 60 L CA -0.621 54.210 54.840 -0.014 0.000 0.817 60 L CB 0.459 42.499 42.059 -0.031 0.000 1.409 60 L HN 0.550 nan 8.230 nan 0.000 0.502 61 R N 0.255 120.743 120.500 -0.020 0.000 2.237 61 R HA -0.103 4.236 4.340 -0.002 0.000 0.219 61 R C 0.570 176.868 176.300 -0.004 0.000 1.080 61 R CA 1.088 57.182 56.100 -0.010 0.000 0.995 61 R CB -0.179 30.107 30.300 -0.024 0.000 0.875 61 R HN 0.628 nan 8.270 nan 0.000 0.462 62 D N -1.496 118.902 120.400 -0.004 0.000 2.402 62 D HA 0.086 4.724 4.640 -0.002 0.000 0.216 62 D C 0.837 177.143 176.300 0.009 0.000 1.128 62 D CA 0.481 54.482 54.000 0.001 0.000 0.833 62 D CB 0.606 41.404 40.800 -0.003 0.000 0.971 62 D HN 0.189 nan 8.370 nan 0.000 0.503 63 G N 0.500 109.309 108.800 0.014 0.000 2.148 63 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.254 63 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.254 63 G C 0.419 175.334 174.900 0.026 0.000 0.981 63 G CA 0.069 45.181 45.100 0.020 0.000 0.670 63 G HN 0.791 nan 8.290 nan 0.000 0.528 64 A N -0.252 122.584 122.820 0.026 0.000 2.320 64 A HA 0.723 5.041 4.320 -0.002 0.000 0.287 64 A C 0.363 177.976 177.584 0.048 0.000 1.181 64 A CA -0.201 51.858 52.037 0.037 0.000 0.831 64 A CB 0.528 19.546 19.000 0.031 0.000 1.102 64 A HN 0.262 nan 8.150 nan 0.000 0.513 65 K N 1.185 121.626 120.400 0.067 0.000 2.349 65 K HA 0.452 4.771 4.320 -0.002 0.000 0.289 65 K C -0.667 176.015 176.600 0.138 0.000 1.064 65 K CA 0.262 56.597 56.287 0.081 0.000 0.947 65 K CB 1.117 33.681 32.500 0.107 0.000 1.007 65 K HN 0.403 nan 8.250 nan 0.000 0.478 66 V N 1.771 121.759 119.914 0.123 0.000 2.925 66 V HA 0.769 4.887 4.120 -0.002 0.000 0.311 66 V C -1.386 174.841 176.094 0.222 0.000 1.104 66 V CA -0.875 61.526 62.300 0.168 0.000 0.954 66 V CB 2.079 33.960 31.823 0.097 0.000 1.022 66 V HN 0.780 nan 8.190 nan 0.000 0.427 67 A N 6.788 129.789 122.820 0.303 0.000 2.271 67 A HA 0.817 5.135 4.320 -0.002 0.000 0.317 67 A C -1.270 176.520 177.584 0.343 0.000 1.245 67 A CA -0.520 51.720 52.037 0.338 0.000 0.857 67 A CB 0.648 19.851 19.000 0.338 0.000 1.175 67 A HN 0.636 nan 8.150 nan 0.000 0.512 68 L N 2.586 123.996 121.223 0.312 0.000 2.298 68 L HA 0.437 4.776 4.340 -0.002 0.000 0.284 68 L C 0.442 177.524 176.870 0.352 0.000 1.013 68 L CA -0.097 54.933 54.840 0.317 0.000 0.824 68 L CB 1.076 43.282 42.059 0.244 0.000 1.221 68 L HN 0.874 nan 8.230 nan 0.000 0.418 69 K N 3.413 124.033 120.400 0.368 0.000 2.535 69 K HA 0.167 4.485 4.320 -0.002 0.000 0.242 69 K C 0.352 177.140 176.600 0.314 0.000 1.210 69 K CA -0.691 55.789 56.287 0.321 0.000 1.178 69 K CB 0.156 32.853 32.500 0.329 0.000 1.778 69 K HN 0.450 nan 8.250 nan 0.000 0.372 70 R N 1.934 122.631 120.500 0.327 0.000 2.504 70 R HA -0.079 4.259 4.340 -0.002 0.000 0.291 70 R C -0.292 176.135 176.300 0.211 0.000 0.974 70 R CA 0.897 57.157 56.100 0.268 0.000 1.077 70 R CB 0.317 30.803 30.300 0.309 0.000 0.926 70 R HN 0.416 nan 8.270 nan 0.000 0.407 71 R N 3.387 123.977 120.500 0.150 0.000 2.748 71 R HA 0.110 4.449 4.340 -0.002 0.000 0.395 71 R C 0.113 176.456 176.300 0.072 0.000 1.128 71 R CA -0.033 56.145 56.100 0.130 0.000 1.042 71 R CB 0.827 31.212 30.300 0.142 0.000 1.392 71 R HN 0.717 nan 8.270 nan 0.000 0.582 72 T N 0.908 115.502 114.554 0.067 0.000 2.942 72 T HA 0.032 4.381 4.350 -0.002 0.000 0.265 72 T C -1.687 173.060 174.700 0.078 0.000 1.062 72 T CA 0.377 62.503 62.100 0.043 0.000 1.139 72 T CB -0.486 68.394 68.868 0.019 0.000 0.883 72 T HN 0.168 nan 8.240 nan 0.000 0.468 73 P HA 0.199 nan 4.420 nan 0.000 0.258 73 P C -0.604 176.797 177.300 0.168 0.000 1.214 73 P CA 0.446 63.624 63.100 0.130 0.000 0.872 73 P CB -0.211 31.577 31.700 0.146 0.000 0.890 74 E N 0.862 121.151 120.200 0.148 0.000 3.783 74 E HA -0.141 4.208 4.350 -0.002 0.000 0.154 74 E C -0.165 176.579 176.600 0.241 0.000 1.748 74 E CA 0.685 57.200 56.400 0.191 0.000 0.854 74 E CB -2.079 27.751 29.700 0.217 0.000 1.075 74 E HN 0.578 nan 8.360 nan 0.000 0.360 75 S N -0.646 115.116 115.700 0.103 0.000 3.544 75 S HA 0.189 4.658 4.470 -0.002 0.000 0.227 75 S C 0.332 174.894 174.600 -0.064 0.000 1.387 75 S CA -0.379 57.821 58.200 0.001 0.000 1.182 75 S CB -0.108 63.076 63.200 -0.026 0.000 1.243 75 S HN 0.225 nan 8.310 nan 0.000 0.467 76 S N 2.726 118.398 115.700 -0.046 0.000 3.900 76 S HA 0.155 4.623 4.470 -0.002 0.000 0.248 76 S C 0.579 174.930 174.600 -0.415 0.000 1.310 76 S CA -0.374 57.785 58.200 -0.068 0.000 0.915 76 S CB -0.280 63.126 63.200 0.344 0.000 1.588 76 S HN 0.686 nan 8.310 nan 0.000 0.472 77 Q N 1.135 120.777 119.800 -0.264 0.000 2.480 77 Q HA -0.189 4.150 4.340 -0.002 0.000 0.265 77 Q C 0.994 176.776 176.000 -0.364 0.000 1.072 77 Q CA 1.009 56.666 55.803 -0.243 0.000 1.018 77 Q CB -1.836 26.811 28.738 -0.150 0.000 1.433 77 Q HN 0.812 nan 8.270 nan 0.000 0.513 78 G N -0.791 107.709 108.800 -0.500 0.000 2.708 78 G HA2 0.047 4.006 3.960 -0.002 0.000 0.210 78 G HA3 0.047 4.006 3.960 -0.002 0.000 0.210 78 G C 1.032 175.866 174.900 -0.110 0.000 1.141 78 G CA 0.647 45.504 45.100 -0.405 0.000 0.788 78 G HN 0.464 nan 8.290 nan 0.000 0.531 79 I N -0.050 120.469 120.570 -0.086 0.000 2.400 79 I HA 0.049 4.218 4.170 -0.002 0.000 0.248 79 I C 2.356 178.527 176.117 0.090 0.000 1.109 79 I CA 0.907 62.216 61.300 0.016 0.000 1.425 79 I CB -0.191 37.799 38.000 -0.017 0.000 1.094 79 I HN 0.186 nan 8.210 nan 0.000 0.425 80 E N 1.193 121.408 120.200 0.024 0.000 2.153 80 E HA -0.234 4.115 4.350 -0.002 0.000 0.194 80 E C 1.935 178.568 176.600 0.056 0.000 0.988 80 E CA 1.268 57.688 56.400 0.033 0.000 0.811 80 E CB 0.081 29.785 29.700 0.007 0.000 0.746 80 E HN 0.533 nan 8.360 nan 0.000 0.466 81 E N -0.345 119.893 120.200 0.064 0.000 2.152 81 E HA -0.144 4.204 4.350 -0.002 0.000 0.192 81 E C 1.749 178.437 176.600 0.146 0.000 0.983 81 E CA 0.731 57.190 56.400 0.097 0.000 0.818 81 E CB -0.183 29.579 29.700 0.103 0.000 0.758 81 E HN 0.307 nan 8.360 nan 0.000 0.467 82 F N 2.260 122.220 119.950 0.016 0.000 2.075 82 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 82 F C 2.135 177.925 175.800 -0.016 0.000 1.113 82 F CA 1.625 59.641 58.000 0.026 0.000 1.218 82 F CB 0.135 39.150 39.000 0.024 0.000 0.984 82 F HN -0.106 nan 8.300 nan 0.000 0.472 83 E N -0.563 119.660 120.200 0.037 0.000 2.085 83 E HA -0.204 4.144 4.350 -0.002 0.000 0.194 83 E C 2.033 178.541 176.600 -0.153 0.000 0.994 83 E CA 1.962 58.298 56.400 -0.107 0.000 0.801 83 E CB -0.276 29.427 29.700 0.005 0.000 0.743 83 E HN 0.420 nan 8.360 nan 0.000 0.453 84 T N 0.436 114.949 114.554 -0.068 0.000 2.857 84 T HA -0.129 4.220 4.350 -0.002 0.000 0.266 84 T C 1.671 176.327 174.700 -0.073 0.000 1.048 84 T CA 0.962 63.032 62.100 -0.049 0.000 1.139 84 T CB -0.078 68.794 68.868 0.005 0.000 0.874 84 T HN 0.168 nan 8.240 nan 0.000 0.455 85 E N -0.012 120.142 120.200 -0.077 0.000 2.482 85 E HA 0.106 4.455 4.350 -0.002 0.000 0.196 85 E C 1.723 178.194 176.600 -0.214 0.000 1.047 85 E CA 0.174 56.534 56.400 -0.066 0.000 0.869 85 E CB -0.035 29.708 29.700 0.073 0.000 0.836 85 E HN 0.486 nan 8.360 nan 0.000 0.520 86 I N 0.735 121.102 120.570 -0.338 0.000 2.512 86 I HA -0.173 3.996 4.170 -0.002 0.000 0.247 86 I C 2.253 178.160 176.117 -0.351 0.000 1.094 86 I CA 0.747 61.772 61.300 -0.459 0.000 1.427 86 I CB -0.004 37.567 38.000 -0.715 0.000 1.149 86 I HN 0.138 nan 8.210 nan 0.000 0.438 87 E N -0.083 119.955 120.200 -0.270 0.000 2.072 87 E HA -0.153 4.196 4.350 -0.002 0.000 0.190 87 E C 1.827 178.382 176.600 -0.075 0.000 0.982 87 E CA 1.576 57.849 56.400 -0.211 0.000 0.803 87 E CB -0.526 29.094 29.700 -0.133 0.000 0.755 87 E HN 0.258 nan 8.360 nan 0.000 0.453 88 T N 0.946 115.495 114.554 -0.009 0.000 2.904 88 T HA -0.039 4.310 4.350 -0.002 0.000 0.267 88 T C 1.463 176.201 174.700 0.063 0.000 1.059 88 T CA 0.808 62.964 62.100 0.093 0.000 1.137 88 T CB -0.035 68.805 68.868 -0.045 0.000 0.879 88 T HN 0.042 nan 8.240 nan 0.000 0.467 89 L N 0.311 121.450 121.223 -0.141 0.000 2.640 89 L HA 0.393 4.732 4.340 -0.002 0.000 0.230 89 L C 1.817 178.595 176.870 -0.154 0.000 1.123 89 L CA 0.493 55.201 54.840 -0.219 0.000 0.900 89 L CB 0.062 41.923 42.059 -0.329 0.000 1.146 89 L HN -0.032 nan 8.230 nan 0.000 0.484 90 S N -0.702 114.864 115.700 -0.224 0.000 2.607 90 S HA 0.076 4.544 4.470 -0.002 0.000 0.224 90 S C 1.173 175.607 174.600 -0.276 0.000 0.969 90 S CA 0.334 58.366 58.200 -0.280 0.000 0.927 90 S CB -0.388 62.592 63.200 -0.367 0.000 0.772 90 S HN 0.426 nan 8.310 nan 0.000 0.533 91 F N 0.628 120.513 119.950 -0.108 0.000 2.811 91 F HA 0.106 4.631 4.527 -0.003 0.000 0.301 91 F C 1.153 176.938 175.800 -0.025 0.000 1.151 91 F CA -0.726 57.240 58.000 -0.057 0.000 1.412 91 F CB -0.736 38.236 39.000 -0.047 0.000 1.113 91 F HN 0.039 nan 8.300 nan 0.000 0.579 92 C N 2.088 121.441 119.300 0.089 0.000 1.759 92 C HA -0.144 4.314 4.460 -0.002 0.000 0.501 92 C C 1.271 176.299 174.990 0.063 0.000 1.269 92 C CA 0.283 59.333 59.018 0.054 0.000 1.756 92 C CB -2.568 25.173 27.740 0.001 0.000 3.154 92 C HN 0.292 nan 8.230 nan 0.000 0.602 93 R N 1.493 122.051 120.500 0.096 0.000 2.748 93 R HA 0.343 4.681 4.340 -0.002 0.000 0.283 93 R C -0.479 175.743 176.300 -0.130 0.000 1.507 93 R CA 0.043 56.154 56.100 0.018 0.000 1.666 93 R CB -0.292 30.044 30.300 0.061 0.000 1.237 93 R HN 0.777 nan 8.270 nan 0.000 0.633 94 H N 0.194 119.152 119.070 -0.187 0.000 3.064 94 H HA 0.276 4.837 4.556 0.009 0.000 0.352 94 H C -2.279 172.946 175.328 -0.170 0.000 1.260 94 H CA -1.454 54.417 56.048 -0.295 0.000 1.160 94 H CB 2.643 32.134 29.762 -0.452 0.000 1.879 94 H HN 0.122 nan 8.280 nan 0.000 0.544 95 P HA 0.098 nan 4.420 nan 0.000 0.255 95 P C 0.188 177.536 177.300 0.079 0.000 1.248 95 P CA 0.509 63.600 63.100 -0.015 0.000 0.807 95 P CB 0.650 32.255 31.700 -0.159 0.000 1.150 96 H N -0.454 118.693 119.070 0.128 0.000 2.467 96 H HA 0.462 5.019 4.556 0.002 0.000 0.275 96 H C -0.329 174.950 175.328 -0.081 0.000 1.131 96 H CA -0.621 55.396 56.048 -0.052 0.000 0.989 96 H CB 0.208 29.874 29.762 -0.160 0.000 1.696 96 H HN 0.070 nan 8.280 nan 0.000 0.574 97 L N 0.126 121.429 121.223 0.133 0.000 2.472 97 L HA 0.287 4.625 4.340 -0.002 0.000 0.260 97 L C -0.315 176.682 176.870 0.213 0.000 0.963 97 L CA -0.779 54.184 54.840 0.206 0.000 0.829 97 L CB 2.514 44.693 42.059 0.200 0.000 1.348 97 L HN -0.172 nan 8.230 nan 0.000 0.408 98 V N 1.787 121.868 119.914 0.277 0.000 2.485 98 V HA 0.176 4.295 4.120 -0.002 0.000 0.287 98 V C 0.716 176.987 176.094 0.296 0.000 1.022 98 V CA 0.082 62.541 62.300 0.266 0.000 1.067 98 V CB 1.010 32.990 31.823 0.262 0.000 0.967 98 V HN 0.792 nan 8.190 nan 0.000 0.479 99 S N 4.902 120.731 115.700 0.214 0.000 2.545 99 S HA 0.487 4.956 4.470 -0.002 0.000 0.275 99 S C -0.450 174.217 174.600 0.112 0.000 1.299 99 S CA -0.555 57.725 58.200 0.134 0.000 1.048 99 S CB 0.549 63.798 63.200 0.082 0.000 0.938 99 S HN 0.628 nan 8.310 nan 0.000 0.496 100 L N 6.849 128.048 121.223 -0.040 0.000 2.264 100 L HA 0.455 4.793 4.340 -0.002 0.000 0.289 100 L C 0.681 177.458 176.870 -0.154 0.000 1.044 100 L CA -0.381 54.300 54.840 -0.265 0.000 0.807 100 L CB 0.469 42.311 42.059 -0.361 0.000 1.192 100 L HN 0.819 nan 8.230 nan 0.000 0.425 101 I N 3.913 124.404 120.570 -0.131 0.000 2.296 101 I HA 0.135 4.304 4.170 -0.002 0.000 0.242 101 I C 1.183 177.270 176.117 -0.050 0.000 1.087 101 I CA 0.945 62.210 61.300 -0.057 0.000 1.393 101 I CB -0.062 37.927 38.000 -0.018 0.000 1.093 101 I HN 0.733 nan 8.210 nan 0.000 0.421 102 G N -0.507 108.260 108.800 -0.054 0.000 2.682 102 G HA2 0.523 4.482 3.960 -0.002 0.000 0.303 102 G HA3 0.523 4.482 3.960 -0.002 0.000 0.303 102 G C -1.564 173.408 174.900 0.120 0.000 1.341 102 G CA -0.330 44.786 45.100 0.027 0.000 0.784 102 G HN 0.126 nan 8.290 nan 0.000 0.497 103 F N -2.398 117.519 119.950 -0.054 0.000 2.789 103 F HA 0.838 5.364 4.527 -0.002 0.000 0.319 103 F C -1.240 174.614 175.800 0.091 0.000 1.168 103 F CA -1.868 56.151 58.000 0.032 0.000 0.934 103 F CB 1.430 40.417 39.000 -0.021 0.000 1.375 103 F HN 0.767 nan 8.300 nan 0.000 0.480 104 C N 1.423 120.816 119.300 0.155 0.000 2.832 104 C HA 0.441 4.900 4.460 -0.002 0.000 0.383 104 C C -0.638 174.455 174.990 0.172 0.000 1.046 104 C CA -0.454 58.521 59.018 -0.071 0.000 1.242 104 C CB 0.841 28.544 27.740 -0.061 0.000 1.693 104 C HN 0.918 nan 8.230 nan 0.000 0.497 105 D N 2.082 122.557 120.400 0.125 0.000 2.440 105 D HA 0.107 4.746 4.640 -0.002 0.000 0.216 105 D C 0.444 176.758 176.300 0.024 0.000 1.150 105 D CA 0.217 54.297 54.000 0.133 0.000 0.832 105 D CB 0.365 41.339 40.800 0.290 0.000 0.992 105 D HN 0.779 nan 8.370 nan 0.000 0.502 106 E N 1.014 121.204 120.200 -0.017 0.000 2.257 106 E HA 0.133 4.481 4.350 -0.002 0.000 0.278 106 E C -0.125 176.460 176.600 -0.025 0.000 1.049 106 E CA -0.254 56.129 56.400 -0.028 0.000 0.876 106 E CB 0.239 29.907 29.700 -0.053 0.000 1.035 106 E HN 0.041 nan 8.360 nan 0.000 0.419 107 R N 4.533 125.022 120.500 -0.019 0.000 3.261 107 R HA -0.249 4.090 4.340 -0.002 0.000 0.257 107 R C -0.113 176.174 176.300 -0.022 0.000 1.014 107 R CA 0.518 56.608 56.100 -0.017 0.000 0.681 107 R CB -1.975 28.316 30.300 -0.015 0.000 1.155 107 R HN 0.881 nan 8.270 nan 0.000 0.424 108 N N -1.332 117.351 118.700 -0.028 0.000 2.946 108 N HA -0.175 4.564 4.740 -0.002 0.000 0.228 108 N C -0.242 175.229 175.510 -0.066 0.000 0.873 108 N CA 1.969 54.994 53.050 -0.042 0.000 1.029 108 N CB -0.361 38.109 38.487 -0.028 0.000 1.047 108 N HN 0.509 nan 8.380 nan 0.000 0.612 109 E N 0.913 121.079 120.200 -0.057 0.000 2.373 109 E HA 0.180 4.529 4.350 -0.002 0.000 0.267 109 E C 1.162 177.681 176.600 -0.135 0.000 1.032 109 E CA 0.236 56.597 56.400 -0.064 0.000 0.889 109 E CB 0.419 30.104 29.700 -0.024 0.000 0.984 109 E HN 0.438 nan 8.360 nan 0.000 0.425 110 M N 1.129 120.606 119.600 -0.205 0.000 2.720 110 M HA 0.408 4.887 4.480 -0.002 0.000 0.250 110 M C -0.892 175.324 176.300 -0.139 0.000 1.280 110 M CA -0.380 54.630 55.300 -0.483 0.000 0.579 110 M CB -0.072 31.773 32.600 -1.258 0.000 1.469 110 M HN 0.176 nan 8.290 nan 0.000 0.416 111 I N 1.348 121.994 120.570 0.126 0.000 2.882 111 I HA 0.369 4.538 4.170 -0.002 0.000 0.286 111 I C -0.352 176.047 176.117 0.470 0.000 1.139 111 I CA -0.427 61.035 61.300 0.270 0.000 1.379 111 I CB 0.766 38.877 38.000 0.184 0.000 1.410 111 I HN 0.588 nan 8.210 nan 0.000 0.594 112 L N 4.951 126.423 121.223 0.416 0.000 2.436 112 L HA 0.544 4.882 4.340 -0.002 0.000 0.268 112 L C -0.894 176.143 176.870 0.277 0.000 0.974 112 L CA -0.359 54.691 54.840 0.349 0.000 0.826 112 L CB 2.049 44.383 42.059 0.459 0.000 1.291 112 L HN 0.430 nan 8.230 nan 0.000 0.406 113 I N 2.937 123.497 120.570 -0.016 0.000 2.378 113 I HA 0.487 4.655 4.170 -0.002 0.000 0.291 113 I C -1.144 174.866 176.117 -0.178 0.000 0.992 113 I CA -0.552 60.763 61.300 0.026 0.000 1.154 113 I CB 1.220 39.224 38.000 0.006 0.000 1.315 113 I HN 0.366 nan 8.210 nan 0.000 0.448 114 Y N 3.111 123.478 120.300 0.111 0.000 2.615 114 Y HA 0.462 5.010 4.550 -0.004 0.000 0.341 114 Y C -0.249 175.719 175.900 0.113 0.000 1.089 114 Y CA -1.580 56.584 58.100 0.105 0.000 1.049 114 Y CB 0.922 39.451 38.460 0.116 0.000 1.296 114 Y HN 0.311 nan 8.280 nan 0.000 0.470 115 K N 0.739 121.300 120.400 0.268 0.000 2.485 115 K HA 0.038 4.357 4.320 -0.002 0.000 0.277 115 K C -1.077 175.657 176.600 0.224 0.000 0.990 115 K CA 0.055 56.463 56.287 0.202 0.000 0.994 115 K CB -0.009 32.576 32.500 0.141 0.000 0.906 115 K HN 0.558 nan 8.250 nan 0.000 0.488 116 Y N 3.451 123.809 120.300 0.097 0.000 2.465 116 Y HA 0.080 4.629 4.550 -0.002 0.000 0.331 116 Y C -0.387 175.541 175.900 0.046 0.000 1.102 116 Y CA -0.208 57.937 58.100 0.075 0.000 1.358 116 Y CB 0.513 39.016 38.460 0.071 0.000 1.213 116 Y HN 0.379 nan 8.280 nan 0.000 0.525 117 M N 6.193 125.442 119.600 -0.586 0.000 2.063 117 M HA 0.132 4.610 4.480 -0.002 0.000 0.348 117 M C 1.020 176.914 176.300 -0.677 0.000 1.180 117 M CA -0.287 54.736 55.300 -0.462 0.000 1.059 117 M CB 1.322 33.752 32.600 -0.283 0.000 1.544 117 M HN 0.754 nan 8.290 nan 0.000 0.447 118 E N 1.891 121.855 120.200 -0.393 0.000 2.118 118 E HA -0.141 4.207 4.350 -0.002 0.000 0.195 118 E C 0.592 177.059 176.600 -0.221 0.000 0.992 118 E CA 1.309 57.561 56.400 -0.246 0.000 0.804 118 E CB 0.286 29.914 29.700 -0.119 0.000 0.741 118 E HN 0.599 nan 8.360 nan 0.000 0.458 119 N N -0.179 118.355 118.700 -0.276 0.000 2.230 119 N HA 0.089 4.828 4.740 -0.002 0.000 0.202 119 N C 0.898 176.407 175.510 -0.002 0.000 1.119 119 N CA 0.715 53.671 53.050 -0.157 0.000 0.851 119 N CB 1.215 39.413 38.487 -0.483 0.000 0.990 119 N HN 0.130 nan 8.380 nan 0.000 0.497 120 G N 2.029 110.760 108.800 -0.115 0.000 2.575 120 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.267 120 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.267 120 G C -0.015 174.872 174.900 -0.021 0.000 1.264 120 G CA 0.264 45.321 45.100 -0.071 0.000 0.935 120 G HN 0.572 nan 8.290 nan 0.000 0.568 121 N N -0.841 117.870 118.700 0.018 0.000 2.448 121 N HA 0.565 5.304 4.740 -0.002 0.000 0.274 121 N C 1.215 176.811 175.510 0.142 0.000 1.239 121 N CA -0.064 53.011 53.050 0.042 0.000 0.982 121 N CB 0.591 39.087 38.487 0.015 0.000 1.199 121 N HN 0.905 nan 8.380 nan 0.000 0.576 122 L N -0.490 120.799 121.223 0.110 0.000 2.109 122 L HA 0.077 4.415 4.340 -0.002 0.000 0.207 122 L C 2.023 179.002 176.870 0.181 0.000 1.086 122 L CA 1.675 56.607 54.840 0.153 0.000 0.760 122 L CB -0.732 41.383 42.059 0.094 0.000 0.910 122 L HN 0.786 nan 8.230 nan 0.000 0.437 123 K N -0.609 119.869 120.400 0.130 0.000 2.211 123 K HA -0.215 4.104 4.320 -0.002 0.000 0.204 123 K C 2.247 178.902 176.600 0.092 0.000 1.047 123 K CA 0.955 57.317 56.287 0.126 0.000 0.935 123 K CB -0.161 32.404 32.500 0.109 0.000 0.728 123 K HN 0.212 nan 8.250 nan 0.000 0.452 124 R N -0.153 120.382 120.500 0.058 0.000 2.280 124 R HA -0.081 4.257 4.340 -0.002 0.000 0.207 124 R C 0.696 176.871 176.300 -0.208 0.000 1.043 124 R CA 1.018 57.071 56.100 -0.080 0.000 1.006 124 R CB 0.038 30.270 30.300 -0.113 0.000 0.885 124 R HN 0.451 nan 8.270 nan 0.000 0.467 125 H N -1.186 117.925 119.070 0.067 0.000 2.827 125 H HA 0.143 4.699 4.556 -0.001 0.000 0.269 125 H C 1.469 176.853 175.328 0.093 0.000 1.031 125 H CA 0.088 56.191 56.048 0.091 0.000 1.202 125 H CB 0.840 30.686 29.762 0.140 0.000 1.511 125 H HN 0.128 nan 8.280 nan 0.000 0.517 126 L N -1.101 120.238 121.223 0.193 0.000 2.425 126 L HA 0.050 4.389 4.340 -0.002 0.000 0.215 126 L C 1.377 178.385 176.870 0.231 0.000 1.065 126 L CA 0.529 55.483 54.840 0.190 0.000 0.842 126 L CB 0.423 42.592 42.059 0.184 0.000 1.033 126 L HN 0.134 nan 8.230 nan 0.000 0.474 127 Y N -1.051 119.284 120.300 0.058 0.000 2.793 127 Y HA 0.316 4.864 4.550 -0.003 0.000 0.114 127 Y C 1.709 177.619 175.900 0.017 0.000 0.937 127 Y CA 0.440 58.561 58.100 0.035 0.000 1.872 127 Y CB -0.512 37.969 38.460 0.035 0.000 1.213 127 Y HN -0.018 nan 8.280 nan 0.000 0.218 128 G N 1.467 110.006 108.800 -0.436 0.000 2.985 128 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.362 128 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.362 128 G C 0.022 174.402 174.900 -0.867 0.000 1.381 128 G CA 2.368 47.154 45.100 -0.525 0.000 1.360 128 G HN 1.573 nan 8.290 nan 0.000 0.810 129 S N -0.975 114.420 115.700 -0.509 0.000 2.604 129 S HA 0.506 4.974 4.470 -0.002 0.000 0.296 129 S C -0.866 173.612 174.600 -0.203 0.000 1.097 129 S CA 0.377 58.371 58.200 -0.343 0.000 0.883 129 S CB 1.941 65.008 63.200 -0.221 0.000 1.081 129 S HN 1.609 nan 8.310 nan 0.000 0.448 130 D N 0.274 120.586 120.400 -0.146 0.000 3.905 130 D HA 0.074 4.713 4.640 -0.002 0.000 0.274 130 D C -0.687 175.562 176.300 -0.084 0.000 2.034 130 D CA 0.512 54.458 54.000 -0.090 0.000 1.180 130 D CB -0.695 40.061 40.800 -0.073 0.000 0.918 130 D HN 2.035 nan 8.370 nan 0.000 1.125 131 L N -1.601 119.588 121.223 -0.057 0.000 1.794 131 L HA -0.015 4.324 4.340 -0.002 0.000 0.658 131 L C -2.138 174.733 176.870 0.002 0.000 1.026 131 L CA -0.154 54.664 54.840 -0.035 0.000 1.368 131 L CB -1.278 40.737 42.059 -0.075 0.000 2.176 131 L HN 0.528 nan 8.230 nan 0.000 1.022 132 P HA 0.293 nan 4.420 nan 0.000 0.285 132 P C 0.502 177.824 177.300 0.038 0.000 1.282 132 P CA 1.056 64.170 63.100 0.023 0.000 0.778 132 P CB 0.184 31.899 31.700 0.024 0.000 1.222 133 T N -3.244 111.330 114.554 0.033 0.000 4.146 133 T HA -0.257 4.092 4.350 -0.002 0.000 0.336 133 T C 0.672 175.390 174.700 0.031 0.000 0.762 133 T CA 1.199 63.318 62.100 0.032 0.000 1.914 133 T CB -1.998 66.895 68.868 0.042 0.000 1.897 133 T HN 0.691 nan 8.240 nan 0.000 0.862 134 M N -0.604 119.013 119.600 0.029 0.000 7.319 134 M HA -0.319 4.159 4.480 -0.002 0.000 0.123 134 M C 1.439 177.767 176.300 0.046 0.000 0.480 134 M CA 1.901 57.219 55.300 0.031 0.000 1.311 134 M CB -1.084 31.529 32.600 0.021 0.000 0.421 134 M HN 0.756 nan 8.290 nan 0.000 0.166 135 S N 0.200 115.928 115.700 0.046 0.000 2.206 135 S HA 0.643 5.111 4.470 -0.002 0.000 0.233 135 S C -0.012 174.621 174.600 0.055 0.000 1.255 135 S CA 0.022 58.262 58.200 0.067 0.000 1.010 135 S CB 0.698 63.936 63.200 0.064 0.000 0.970 135 S HN 0.776 nan 8.310 nan 0.000 0.437 136 M N 1.883 121.513 119.600 0.050 0.000 2.224 136 M HA 0.381 4.859 4.480 -0.002 0.000 0.281 136 M C -0.216 176.099 176.300 0.025 0.000 1.025 136 M CA -0.420 54.884 55.300 0.007 0.000 0.954 136 M CB 1.915 34.528 32.600 0.022 0.000 1.639 136 M HN 0.968 nan 8.290 nan 0.000 0.461 137 S N 4.084 119.784 115.700 0.001 0.000 2.592 137 S HA -0.037 4.431 4.470 -0.002 0.000 0.256 137 S C 0.836 175.512 174.600 0.126 0.000 1.369 137 S CA -0.204 58.026 58.200 0.050 0.000 0.984 137 S CB 0.315 63.526 63.200 0.018 0.000 0.919 137 S HN 1.034 nan 8.310 nan 0.000 0.576 138 W N 1.137 122.384 121.300 -0.089 0.000 2.381 138 W HA -0.139 4.522 4.660 0.002 0.000 0.301 138 W C 1.779 178.244 176.519 -0.091 0.000 1.205 138 W CA 1.446 58.724 57.345 -0.112 0.000 1.285 138 W CB -0.279 29.108 29.460 -0.122 0.000 1.133 138 W HN 0.847 nan 8.180 nan 0.000 0.521 139 E N 0.570 120.719 120.200 -0.085 0.000 2.023 139 E HA -0.351 3.998 4.350 -0.002 0.000 0.196 139 E C 1.867 178.343 176.600 -0.207 0.000 1.003 139 E CA 2.131 58.411 56.400 -0.201 0.000 0.809 139 E CB -1.002 28.645 29.700 -0.088 0.000 0.755 139 E HN 0.203 nan 8.360 nan 0.000 0.449 140 Q N 0.739 120.459 119.800 -0.133 0.000 2.112 140 Q HA -0.172 4.166 4.340 -0.002 0.000 0.206 140 Q C 1.997 177.917 176.000 -0.135 0.000 0.987 140 Q CA 1.798 57.521 55.803 -0.133 0.000 0.858 140 Q CB -0.008 28.638 28.738 -0.154 0.000 0.905 140 Q HN 0.128 nan 8.270 nan 0.000 0.420 141 R N -0.635 119.780 120.500 -0.141 0.000 2.120 141 R HA -0.077 4.261 4.340 -0.002 0.000 0.234 141 R C 2.213 178.354 176.300 -0.265 0.000 1.123 141 R CA 1.320 57.334 56.100 -0.142 0.000 0.975 141 R CB -0.200 30.078 30.300 -0.036 0.000 0.866 141 R HN 0.349 nan 8.270 nan 0.000 0.446 142 L N 0.281 121.238 121.223 -0.443 0.000 2.209 142 L HA -0.070 4.268 4.340 -0.002 0.000 0.207 142 L C 2.257 179.010 176.870 -0.194 0.000 1.094 142 L CA 0.638 55.239 54.840 -0.400 0.000 0.790 142 L CB -0.237 41.463 42.059 -0.599 0.000 0.932 142 L HN 0.090 nan 8.230 nan 0.000 0.447 143 E N 0.641 120.746 120.200 -0.159 0.000 2.070 143 E HA -0.234 4.115 4.350 -0.002 0.000 0.197 143 E C 2.140 178.703 176.600 -0.062 0.000 1.004 143 E CA 1.559 57.911 56.400 -0.079 0.000 0.805 143 E CB -0.169 29.497 29.700 -0.056 0.000 0.744 143 E HN 0.546 nan 8.360 nan 0.000 0.451 144 I N -0.322 120.208 120.570 -0.066 0.000 2.876 144 I HA -0.134 4.034 4.170 -0.002 0.000 0.264 144 I C 2.480 178.581 176.117 -0.027 0.000 1.204 144 I CA 0.075 61.346 61.300 -0.048 0.000 1.485 144 I CB -0.031 37.959 38.000 -0.018 0.000 1.103 144 I HN 0.090 nan 8.210 nan 0.000 0.446 145 C N 0.715 119.997 119.300 -0.030 0.000 2.492 145 C HA 0.059 4.518 4.460 -0.002 0.000 0.279 145 C C 2.679 177.734 174.990 0.108 0.000 1.335 145 C CA 0.469 59.499 59.018 0.021 0.000 1.734 145 C CB -0.478 27.255 27.740 -0.011 0.000 2.027 145 C HN 0.391 nan 8.230 nan 0.000 0.496 146 I N 0.572 121.158 120.570 0.026 0.000 2.193 146 I HA -0.002 4.167 4.170 -0.002 0.000 0.240 146 I C 2.744 178.865 176.117 0.006 0.000 1.084 146 I CA 1.622 62.949 61.300 0.045 0.000 1.365 146 I CB -1.031 36.978 38.000 0.015 0.000 1.064 146 I HN 0.406 nan 8.210 nan 0.000 0.410 147 G N 0.851 109.589 108.800 -0.102 0.000 2.513 147 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.219 147 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.219 147 G C 1.794 176.366 174.900 -0.546 0.000 1.160 147 G CA 1.000 45.825 45.100 -0.459 0.000 0.767 147 G HN 0.503 nan 8.290 nan 0.000 0.571 148 A N 0.651 123.320 122.820 -0.252 0.000 2.125 148 A HA 0.375 4.694 4.320 -0.002 0.000 0.219 148 A C 2.687 180.139 177.584 -0.221 0.000 1.156 148 A CA 1.988 53.939 52.037 -0.144 0.000 0.671 148 A CB -0.446 18.596 19.000 0.069 0.000 0.794 148 A HN 0.752 nan 8.150 nan 0.000 0.459 149 A N -0.094 122.637 122.820 -0.150 0.000 1.854 149 A HA -0.056 4.263 4.320 -0.002 0.000 0.214 149 A C 2.145 179.654 177.584 -0.125 0.000 1.192 149 A CA 1.542 53.389 52.037 -0.317 0.000 0.611 149 A CB -0.436 18.541 19.000 -0.038 0.000 0.832 149 A HN 0.441 nan 8.150 nan 0.000 0.442 150 R N -0.248 120.270 120.500 0.030 0.000 2.139 150 R HA -0.125 4.213 4.340 -0.002 0.000 0.243 150 R C 2.111 178.467 176.300 0.093 0.000 1.145 150 R CA 1.642 57.857 56.100 0.192 0.000 0.976 150 R CB -0.753 29.765 30.300 0.362 0.000 0.866 150 R HN 0.512 nan 8.270 nan 0.000 0.449 151 G N 0.195 108.968 108.800 -0.046 0.000 2.453 151 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.215 151 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.215 151 G C 1.320 176.154 174.900 -0.109 0.000 1.201 151 G CA 0.801 45.810 45.100 -0.151 0.000 0.784 151 G HN 0.261 nan 8.290 nan 0.000 0.545 152 L N -0.418 120.691 121.223 -0.191 0.000 2.141 152 L HA -0.065 4.273 4.340 -0.002 0.000 0.209 152 L C 2.562 179.272 176.870 -0.266 0.000 1.094 152 L CA 1.145 55.809 54.840 -0.293 0.000 0.763 152 L CB -0.631 41.176 42.059 -0.421 0.000 0.908 152 L HN 0.427 nan 8.230 nan 0.000 0.437 153 H N -0.419 118.563 119.070 -0.148 0.000 2.253 153 H HA -0.311 4.241 4.556 -0.007 0.000 0.296 153 H C 2.351 177.706 175.328 0.045 0.000 1.074 153 H CA 2.343 58.393 56.048 0.003 0.000 1.263 153 H CB -0.238 29.558 29.762 0.057 0.000 1.363 153 H HN 0.252 nan 8.280 nan 0.000 0.489 154 Y N 1.044 121.267 120.300 -0.129 0.000 2.173 154 Y HA -0.280 4.260 4.550 -0.018 0.000 0.282 154 Y C 2.369 178.183 175.900 -0.143 0.000 1.192 154 Y CA 1.729 59.754 58.100 -0.125 0.000 1.176 154 Y CB -0.447 38.044 38.460 0.053 0.000 0.969 154 Y HN 0.197 nan 8.280 nan 0.000 0.519 155 L N -0.932 120.236 121.223 -0.092 0.000 2.156 155 L HA -0.171 4.167 4.340 -0.002 0.000 0.208 155 L C 2.031 178.783 176.870 -0.197 0.000 1.095 155 L CA 1.767 56.498 54.840 -0.181 0.000 0.770 155 L CB -0.582 41.401 42.059 -0.127 0.000 0.914 155 L HN 0.306 nan 8.230 nan 0.000 0.439 156 H N -2.458 116.559 119.070 -0.088 0.000 2.548 156 H HA 0.015 4.569 4.556 -0.004 0.000 0.268 156 H C 1.678 176.915 175.328 -0.152 0.000 0.975 156 H CA 0.802 56.800 56.048 -0.082 0.000 1.195 156 H CB 0.283 30.040 29.762 -0.007 0.000 1.397 156 H HN 0.227 nan 8.280 nan 0.000 0.572 157 T N 0.191 114.644 114.554 -0.169 0.000 2.985 157 T HA 0.014 4.363 4.350 -0.002 0.000 0.266 157 T C 1.427 175.963 174.700 -0.272 0.000 1.076 157 T CA 0.697 62.643 62.100 -0.257 0.000 1.135 157 T CB 0.133 68.769 68.868 -0.387 0.000 0.890 157 T HN 0.332 nan 8.240 nan 0.000 0.480 158 R N 0.762 121.068 120.500 -0.323 0.000 2.694 158 R HA 0.564 4.903 4.340 -0.002 0.000 0.334 158 R C 1.095 177.254 176.300 -0.235 0.000 1.143 158 R CA 0.255 56.147 56.100 -0.346 0.000 1.073 158 R CB 0.141 30.132 30.300 -0.515 0.000 1.366 158 R HN 0.253 nan 8.270 nan 0.000 0.577 159 A N 0.842 123.578 122.820 -0.140 0.000 3.100 159 A HA -0.229 4.090 4.320 -0.002 0.000 0.268 159 A C 0.480 178.033 177.584 -0.052 0.000 1.227 159 A CA 1.078 53.065 52.037 -0.083 0.000 0.967 159 A CB -1.883 17.056 19.000 -0.101 0.000 1.066 159 A HN 0.405 nan 8.150 nan 0.000 0.787 160 I N 0.055 120.589 120.570 -0.060 0.000 2.371 160 I HA 0.398 4.566 4.170 -0.002 0.000 0.290 160 I C 0.324 176.487 176.117 0.077 0.000 1.028 160 I CA -0.261 61.027 61.300 -0.021 0.000 1.345 160 I CB 1.030 38.993 38.000 -0.063 0.000 1.407 160 I HN 0.246 nan 8.210 nan 0.000 0.501 161 I N 5.770 126.395 120.570 0.091 0.000 2.336 161 I HA 0.132 4.301 4.170 -0.002 0.000 0.292 161 I C 1.125 177.331 176.117 0.149 0.000 0.991 161 I CA -0.351 61.038 61.300 0.148 0.000 1.227 161 I CB 1.287 39.336 38.000 0.082 0.000 1.366 161 I HN 0.625 nan 8.210 nan 0.000 0.466 162 H N 6.245 125.356 119.070 0.069 0.000 2.482 162 H HA 0.103 4.656 4.556 -0.004 0.000 0.286 162 H C 1.454 176.805 175.328 0.038 0.000 1.017 162 H CA 1.004 57.075 56.048 0.039 0.000 1.322 162 H CB 0.358 30.089 29.762 -0.051 0.000 1.426 162 H HN 0.615 nan 8.280 nan 0.000 0.546 163 R N -0.673 119.983 120.500 0.260 0.000 4.108 163 R HA -0.261 4.078 4.340 -0.002 0.000 0.432 163 R C -0.142 176.279 176.300 0.202 0.000 0.892 163 R CA 1.901 58.132 56.100 0.219 0.000 1.711 163 R CB -1.311 29.118 30.300 0.216 0.000 2.361 163 R HN 0.386 nan 8.270 nan 0.000 0.497 164 D N 0.048 120.570 120.400 0.204 0.000 2.861 164 D HA 0.233 4.872 4.640 -0.002 0.000 0.357 164 D C -1.044 175.039 176.300 -0.362 0.000 1.250 164 D CA -0.262 53.746 54.000 0.013 0.000 0.802 164 D CB 0.789 41.663 40.800 0.123 0.000 1.141 164 D HN -0.029 nan 8.370 nan 0.000 0.489 165 V N 2.847 122.531 119.914 -0.383 0.000 2.488 165 V HA 0.399 4.518 4.120 -0.002 0.000 0.277 165 V C 0.231 176.035 176.094 -0.483 0.000 1.046 165 V CA 0.075 62.102 62.300 -0.454 0.000 0.986 165 V CB 0.706 32.401 31.823 -0.213 0.000 0.989 165 V HN 0.409 nan 8.190 nan 0.000 0.475 166 K N 1.886 121.994 120.400 -0.486 0.000 2.610 166 K HA 0.276 4.594 4.320 -0.002 0.000 0.278 166 K C 0.746 177.201 176.600 -0.242 0.000 0.964 166 K CA -0.034 55.864 56.287 -0.649 0.000 0.859 166 K CB 1.264 33.105 32.500 -1.098 0.000 1.434 166 K HN 0.454 nan 8.250 nan 0.000 0.410 167 S N 1.695 117.362 115.700 -0.056 0.000 2.421 167 S HA -0.267 4.202 4.470 -0.002 0.000 0.239 167 S C 1.727 176.338 174.600 0.017 0.000 1.054 167 S CA 1.825 60.053 58.200 0.046 0.000 1.035 167 S CB -0.975 62.313 63.200 0.148 0.000 0.840 167 S HN 0.584 nan 8.310 nan 0.000 0.475 168 I N 1.889 122.451 120.570 -0.012 0.000 2.439 168 I HA -0.065 4.104 4.170 -0.002 0.000 0.251 168 I C 1.668 177.753 176.117 -0.053 0.000 1.139 168 I CA 0.893 62.184 61.300 -0.015 0.000 1.438 168 I CB -0.572 37.424 38.000 -0.008 0.000 1.085 168 I HN 0.285 nan 8.210 nan 0.000 0.427 169 N N 1.275 119.914 118.700 -0.102 0.000 2.461 169 N HA 0.139 4.878 4.740 -0.002 0.000 0.188 169 N C 0.764 176.209 175.510 -0.108 0.000 1.134 169 N CA 0.614 53.589 53.050 -0.125 0.000 0.878 169 N CB 0.397 38.765 38.487 -0.199 0.000 0.972 169 N HN 0.374 nan 8.380 nan 0.000 0.456 170 I N 1.789 122.316 120.570 -0.071 0.000 2.889 170 I HA 0.121 4.290 4.170 -0.002 0.000 0.315 170 I C -0.240 175.860 176.117 -0.029 0.000 1.207 170 I CA -0.564 60.709 61.300 -0.045 0.000 1.202 170 I CB -0.150 37.838 38.000 -0.020 0.000 1.693 170 I HN -0.213 nan 8.210 nan 0.000 0.538 171 L N 2.729 123.926 121.223 -0.043 0.000 2.503 171 L HA 0.057 4.395 4.340 -0.002 0.000 0.287 171 L C -0.030 176.801 176.870 -0.065 0.000 1.252 171 L CA 1.166 55.972 54.840 -0.058 0.000 0.835 171 L CB 0.018 42.029 42.059 -0.080 0.000 1.099 171 L HN 0.264 nan 8.230 nan 0.000 0.516 172 L N 0.392 121.545 121.223 -0.116 0.000 2.388 172 L HA 0.511 4.849 4.340 -0.002 0.000 0.264 172 L C -0.627 176.103 176.870 -0.234 0.000 0.998 172 L CA -0.857 53.881 54.840 -0.170 0.000 0.817 172 L CB 2.008 43.907 42.059 -0.267 0.000 1.338 172 L HN 0.705 nan 8.230 nan 0.000 0.414 173 D N -1.094 119.190 120.400 -0.193 0.000 2.567 173 D HA 0.228 4.867 4.640 -0.002 0.000 0.275 173 D C 0.538 176.711 176.300 -0.212 0.000 1.195 173 D CA -0.615 53.284 54.000 -0.168 0.000 1.087 173 D CB 0.523 41.287 40.800 -0.060 0.000 1.165 173 D HN 0.548 nan 8.370 nan 0.000 0.609 174 E N -1.117 119.023 120.200 -0.099 0.000 2.273 174 E HA -0.177 4.172 4.350 -0.002 0.000 0.198 174 E C 0.584 177.204 176.600 0.032 0.000 1.002 174 E CA 0.999 57.374 56.400 -0.042 0.000 0.828 174 E CB -0.231 29.480 29.700 0.017 0.000 0.747 174 E HN 0.288 nan 8.360 nan 0.000 0.491 175 N N -0.503 118.229 118.700 0.053 0.000 2.203 175 N HA 0.089 4.828 4.740 -0.002 0.000 0.207 175 N C -0.708 174.966 175.510 0.274 0.000 1.130 175 N CA -0.023 53.121 53.050 0.157 0.000 0.861 175 N CB 0.380 38.929 38.487 0.104 0.000 1.005 175 N HN 0.031 nan 8.380 nan 0.000 0.507 176 F N -0.561 119.375 119.950 -0.023 0.000 3.071 176 F HA -0.222 4.302 4.527 -0.004 0.000 0.295 176 F C -0.333 175.445 175.800 -0.036 0.000 0.919 176 F CA 0.009 57.973 58.000 -0.060 0.000 1.050 176 F CB -1.964 36.980 39.000 -0.092 0.000 1.040 176 F HN -0.236 nan 8.300 nan 0.000 0.692 177 V N 2.556 122.519 119.914 0.082 0.000 2.385 177 V HA 0.285 4.404 4.120 -0.002 0.000 0.269 177 V C -1.450 174.684 176.094 0.065 0.000 1.043 177 V CA -1.616 60.746 62.300 0.103 0.000 0.906 177 V CB 1.027 32.926 31.823 0.126 0.000 0.995 177 V HN -0.058 nan 8.190 nan 0.000 0.467 178 P HA 0.156 nan 4.420 nan 0.000 0.265 178 P C -0.792 176.515 177.300 0.011 0.000 1.193 178 P CA -0.036 63.038 63.100 -0.043 0.000 0.765 178 P CB 0.596 32.199 31.700 -0.163 0.000 0.823 179 K N 3.482 123.888 120.400 0.009 0.000 2.581 179 K HA 0.412 4.731 4.320 -0.002 0.000 0.249 179 K C 0.033 176.648 176.600 0.025 0.000 0.966 179 K CA -0.752 55.568 56.287 0.054 0.000 0.811 179 K CB 2.005 34.545 32.500 0.067 0.000 1.223 179 K HN 0.379 nan 8.250 nan 0.000 0.438 180 I N 1.292 121.888 120.570 0.043 0.000 2.779 180 I HA 0.212 4.380 4.170 -0.002 0.000 0.285 180 I C 0.980 177.091 176.117 -0.009 0.000 1.134 180 I CA 0.356 61.646 61.300 -0.017 0.000 1.398 180 I CB 1.163 39.157 38.000 -0.009 0.000 1.404 180 I HN 0.572 nan 8.210 nan 0.000 0.587 181 T N 2.144 116.592 114.554 -0.177 0.000 2.647 181 T HA 0.144 4.492 4.350 -0.002 0.000 0.295 181 T C -1.000 173.504 174.700 -0.327 0.000 1.126 181 T CA -0.430 61.564 62.100 -0.177 0.000 1.040 181 T CB 1.156 69.972 68.868 -0.087 0.000 1.472 181 T HN 0.837 nan 8.240 nan 0.000 0.500 182 D N 0.715 121.048 120.400 -0.112 0.000 3.205 182 D HA -0.150 4.488 4.640 -0.002 0.000 0.227 182 D C -0.266 175.952 176.300 -0.136 0.000 1.171 182 D CA 0.384 54.373 54.000 -0.017 0.000 0.929 182 D CB -0.723 40.078 40.800 0.002 0.000 0.900 182 D HN 0.444 nan 8.370 nan 0.000 0.404 183 F N 0.236 120.154 119.950 -0.053 0.000 2.776 183 F HA 0.214 4.739 4.527 -0.003 0.000 0.300 183 F C 2.621 178.360 175.800 -0.102 0.000 1.116 183 F CA 0.369 58.218 58.000 -0.252 0.000 1.375 183 F CB 0.083 38.960 39.000 -0.204 0.000 1.109 183 F HN 0.373 nan 8.300 nan 0.000 0.585 184 G N 1.062 109.958 108.800 0.159 0.000 2.605 184 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.222 184 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.222 184 G C 1.491 176.458 174.900 0.112 0.000 1.092 184 G CA 1.177 46.360 45.100 0.137 0.000 0.730 184 G HN 0.372 nan 8.290 nan 0.000 0.588 185 I N 1.106 121.736 120.570 0.101 0.000 3.854 185 I HA 0.077 4.245 4.170 -0.002 0.000 0.312 185 I C 1.651 177.825 176.117 0.096 0.000 1.273 185 I CA 0.393 61.761 61.300 0.113 0.000 1.298 185 I CB -0.943 37.145 38.000 0.147 0.000 1.071 185 I HN 0.209 nan 8.210 nan 0.000 0.428 186 S N 2.510 118.245 115.700 0.058 0.000 2.572 186 S HA 0.111 4.579 4.470 -0.002 0.000 0.262 186 S C -0.029 174.602 174.600 0.052 0.000 1.375 186 S CA -0.086 58.142 58.200 0.047 0.000 0.996 186 S CB 1.305 64.526 63.200 0.034 0.000 0.892 186 S HN 0.386 nan 8.310 nan 0.000 0.562 187 K N 0.148 120.574 120.400 0.043 0.000 2.535 187 K HA 0.367 4.685 4.320 -0.002 0.000 0.251 187 K C -1.060 175.543 176.600 0.005 0.000 0.942 187 K CA -0.588 55.714 56.287 0.024 0.000 0.798 187 K CB 1.710 34.225 32.500 0.025 0.000 1.267 187 K HN 0.733 nan 8.250 nan 0.000 0.434 188 K N 1.156 121.550 120.400 -0.011 0.000 2.098 188 K HA 0.554 4.872 4.320 -0.002 0.000 0.244 188 K C -0.364 176.212 176.600 -0.039 0.000 1.014 188 K CA -0.573 55.693 56.287 -0.036 0.000 0.917 188 K CB 1.346 33.817 32.500 -0.049 0.000 1.072 188 K HN 0.755 nan 8.250 nan 0.000 0.477 189 G N -0.266 108.501 108.800 -0.055 0.000 2.533 189 G HA2 0.278 4.236 3.960 -0.002 0.000 0.304 189 G HA3 0.278 4.236 3.960 -0.002 0.000 0.304 189 G C 0.164 175.024 174.900 -0.067 0.000 1.263 189 G CA -0.436 44.628 45.100 -0.060 0.000 0.964 189 G HN 0.596 nan 8.290 nan 0.000 0.479 190 T N 0.123 114.635 114.554 -0.070 0.000 2.781 190 T HA -0.026 4.323 4.350 -0.002 0.000 0.252 190 T C 1.953 176.613 174.700 -0.066 0.000 1.039 190 T CA 1.117 63.178 62.100 -0.064 0.000 1.147 190 T CB -0.205 68.626 68.868 -0.063 0.000 0.865 190 T HN 0.471 nan 8.240 nan 0.000 0.423 191 E N 0.868 121.023 120.200 -0.075 0.000 2.501 191 E HA -0.002 4.346 4.350 -0.002 0.000 0.203 191 E C 0.065 176.633 176.600 -0.055 0.000 1.072 191 E CA 0.034 56.396 56.400 -0.063 0.000 0.885 191 E CB -1.152 28.504 29.700 -0.073 0.000 0.813 191 E HN 0.425 nan 8.360 nan 0.000 0.556 192 L N -1.215 119.969 121.223 -0.064 0.000 3.721 192 L HA -0.345 3.994 4.340 -0.002 0.000 0.625 192 L C 0.986 177.822 176.870 -0.057 0.000 1.186 192 L CA 0.304 55.101 54.840 -0.071 0.000 0.961 192 L CB -1.806 40.206 42.059 -0.077 0.000 1.418 192 L HN 0.433 nan 8.230 nan 0.000 0.838 193 G N 0.100 108.872 108.800 -0.047 0.000 2.981 193 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.198 193 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.198 193 G C 0.391 175.281 174.900 -0.017 0.000 1.806 193 G CA 0.150 45.232 45.100 -0.030 0.000 1.374 193 G HN 0.410 nan 8.290 nan 0.000 0.555 194 Q N 2.365 122.164 119.800 -0.002 0.000 2.431 194 Q HA 0.202 4.541 4.340 -0.002 0.000 0.210 194 Q C 0.479 176.524 176.000 0.075 0.000 0.958 194 Q CA 0.714 56.545 55.803 0.046 0.000 0.957 194 Q CB -0.090 28.682 28.738 0.057 0.000 1.007 194 Q HN 0.698 nan 8.270 nan 0.000 0.511 195 T N 0.384 114.928 114.554 -0.018 0.000 2.902 195 T HA -0.013 4.335 4.350 -0.002 0.000 0.301 195 T C 0.160 174.840 174.700 -0.033 0.000 1.012 195 T CA -0.210 61.826 62.100 -0.107 0.000 1.151 195 T CB 0.312 69.121 68.868 -0.098 0.000 0.946 195 T HN 0.284 nan 8.240 nan 0.000 0.542 196 H N 2.831 121.882 119.070 -0.032 0.000 2.471 196 H HA 0.377 4.931 4.556 -0.003 0.000 0.234 196 H C 0.163 175.475 175.328 -0.026 0.000 1.388 196 H CA -0.918 55.111 56.048 -0.033 0.000 1.198 196 H CB -0.747 29.001 29.762 -0.023 0.000 1.714 196 H HN 0.673 nan 8.280 nan 0.000 0.536 201 V N 4.718 124.615 119.914 -0.028 0.000 2.644 201 V HA 0.208 4.327 4.120 -0.002 0.000 0.305 201 V C 0.275 176.354 176.094 -0.025 0.000 1.053 201 V CA 0.405 62.589 62.300 -0.193 0.000 1.186 201 V CB 0.055 31.627 31.823 -0.418 0.000 0.895 201 V HN 0.873 nan 8.190 nan 0.000 0.490 202 K N 2.711 123.156 120.400 0.076 0.000 2.527 202 K HA 0.780 5.098 4.320 -0.002 0.000 0.260 202 K C -0.051 176.675 176.600 0.211 0.000 0.937 202 K CA -0.265 56.115 56.287 0.155 0.000 0.826 202 K CB 2.619 35.230 32.500 0.186 0.000 1.359 202 K HN 1.058 nan 8.250 nan 0.000 0.434 203 G N 0.258 109.159 108.800 0.168 0.000 2.356 203 G HA2 0.053 4.011 3.960 -0.002 0.000 0.288 203 G HA3 0.053 4.011 3.960 -0.002 0.000 0.288 203 G C -1.474 173.509 174.900 0.139 0.000 1.302 203 G CA -0.909 44.293 45.100 0.170 0.000 0.887 203 G HN 0.334 nan 8.290 nan 0.000 0.521 204 T N 1.450 116.096 114.554 0.154 0.000 2.771 204 T HA 0.345 4.694 4.350 -0.002 0.000 0.291 204 T C 1.620 176.442 174.700 0.203 0.000 0.954 204 T CA -0.310 61.900 62.100 0.183 0.000 1.045 204 T CB 1.435 70.431 68.868 0.213 0.000 0.917 204 T HN 0.563 nan 8.240 nan 0.000 0.484 205 L N 4.102 125.391 121.223 0.110 0.000 2.089 205 L HA -0.059 4.279 4.340 -0.002 0.000 0.213 205 L C 2.367 179.222 176.870 -0.024 0.000 1.079 205 L CA 2.025 56.873 54.840 0.013 0.000 0.758 205 L CB -0.977 41.075 42.059 -0.011 0.000 0.891 205 L HN 0.866 nan 8.230 nan 0.000 0.433 206 G N -2.739 106.061 108.800 0.000 0.000 2.408 206 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.215 206 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.215 206 G C 1.181 176.010 174.900 -0.119 0.000 1.156 206 G CA 0.687 45.703 45.100 -0.141 0.000 0.793 206 G HN 0.474 nan 8.290 nan 0.000 0.535 207 Y N 0.365 120.718 120.300 0.089 0.000 2.503 207 Y HA 0.350 4.899 4.550 -0.002 0.000 0.278 207 Y C 1.424 177.398 175.900 0.124 0.000 1.111 207 Y CA -1.256 56.944 58.100 0.168 0.000 1.270 207 Y CB 0.067 38.618 38.460 0.152 0.000 1.063 207 Y HN -0.070 nan 8.280 nan 0.000 0.548 208 I N 2.235 122.923 120.570 0.196 0.000 3.156 208 I HA -0.241 3.928 4.170 -0.002 0.000 0.327 208 I C 0.661 176.707 176.117 -0.117 0.000 1.194 208 I CA 0.615 61.965 61.300 0.083 0.000 1.473 208 I CB -0.059 37.933 38.000 -0.012 0.000 1.294 208 I HN 0.278 nan 8.210 nan 0.000 0.548 209 D N 9.519 129.895 120.400 -0.041 0.000 2.401 209 D HA 0.048 4.687 4.640 -0.002 0.000 0.254 209 D C -1.429 174.773 176.300 -0.163 0.000 1.192 209 D CA -1.455 52.380 54.000 -0.276 0.000 0.885 209 D CB 1.470 42.314 40.800 0.074 0.000 1.147 209 D HN 0.272 nan 8.370 nan 0.000 0.478 210 P HA -0.162 nan 4.420 nan 0.000 0.216 210 P C 1.193 178.539 177.300 0.077 0.000 1.153 210 P CA 0.998 64.047 63.100 -0.084 0.000 0.848 210 P CB 0.373 32.024 31.700 -0.082 0.000 0.787 211 E N -0.895 119.341 120.200 0.061 0.000 2.031 211 E HA -0.243 4.105 4.350 -0.002 0.000 0.193 211 E C 2.195 178.904 176.600 0.182 0.000 0.994 211 E CA 0.820 57.288 56.400 0.113 0.000 0.800 211 E CB -0.728 29.032 29.700 0.100 0.000 0.752 211 E HN 0.009 nan 8.360 nan 0.000 0.447 212 Y N 0.809 121.135 120.300 0.044 0.000 2.069 212 Y HA -0.314 4.236 4.550 -0.001 0.000 0.278 212 Y C 1.930 177.881 175.900 0.085 0.000 1.175 212 Y CA 1.971 60.107 58.100 0.059 0.000 1.134 212 Y CB -1.210 37.285 38.460 0.060 0.000 0.965 212 Y HN 0.227 nan 8.280 nan 0.000 0.498 213 F N 1.089 120.976 119.950 -0.106 0.000 2.043 213 F HA -0.265 4.260 4.527 -0.003 0.000 0.297 213 F C 2.486 178.228 175.800 -0.097 0.000 1.121 213 F CA 2.677 60.550 58.000 -0.211 0.000 1.199 213 F CB -0.759 38.148 39.000 -0.155 0.000 0.968 213 F HN 0.172 nan 8.300 nan 0.000 0.478 214 I N -2.050 118.569 120.570 0.082 0.000 2.928 214 I HA -0.089 4.080 4.170 -0.002 0.000 0.266 214 I C 1.623 177.726 176.117 -0.022 0.000 1.234 214 I CA 1.231 62.537 61.300 0.011 0.000 1.483 214 I CB -0.327 37.737 38.000 0.107 0.000 1.097 214 I HN 0.151 nan 8.210 nan 0.000 0.455 215 K N 0.777 121.186 120.400 0.015 0.000 2.286 215 K HA 0.381 4.700 4.320 -0.002 0.000 0.203 215 K C 1.514 178.133 176.600 0.031 0.000 1.078 215 K CA 0.808 57.114 56.287 0.031 0.000 0.957 215 K CB 0.546 33.087 32.500 0.068 0.000 1.018 215 K HN 0.476 nan 8.250 nan 0.000 0.484 216 G N 2.182 111.030 108.800 0.080 0.000 2.376 216 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.208 216 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.208 216 G C -0.076 174.966 174.900 0.237 0.000 1.032 216 G CA -0.005 45.165 45.100 0.117 0.000 0.641 216 G HN 0.328 nan 8.290 nan 0.000 0.503 217 R N 0.592 121.192 120.500 0.167 0.000 2.570 217 R HA 0.584 4.923 4.340 -0.002 0.000 0.277 217 R C -0.314 176.023 176.300 0.062 0.000 1.039 217 R CA -0.130 56.038 56.100 0.113 0.000 1.065 217 R CB 0.943 31.293 30.300 0.083 0.000 0.964 217 R HN 0.587 nan 8.270 nan 0.000 0.428 218 L N 2.419 123.605 121.223 -0.061 0.000 2.346 218 L HA 0.530 4.869 4.340 -0.002 0.000 0.276 218 L C -0.440 176.352 176.870 -0.130 0.000 1.006 218 L CA 0.023 54.699 54.840 -0.273 0.000 0.817 218 L CB 2.289 44.099 42.059 -0.414 0.000 1.272 218 L HN 1.072 nan 8.230 nan 0.000 0.421 219 T N -0.179 114.296 114.554 -0.132 0.000 2.742 219 T HA 0.413 4.762 4.350 -0.002 0.000 0.282 219 T C 0.601 175.242 174.700 -0.100 0.000 1.025 219 T CA 0.099 62.156 62.100 -0.071 0.000 1.020 219 T CB 1.013 69.862 68.868 -0.031 0.000 1.317 219 T HN 0.743 nan 8.240 nan 0.000 0.538 220 E N 0.092 120.211 120.200 -0.135 0.000 2.285 220 E HA -0.008 4.341 4.350 -0.002 0.000 0.194 220 E C 1.501 177.939 176.600 -0.271 0.000 0.997 220 E CA 0.149 56.381 56.400 -0.280 0.000 0.845 220 E CB -0.073 29.256 29.700 -0.619 0.000 0.782 220 E HN 0.347 nan 8.360 nan 0.000 0.491 221 K N 1.144 121.456 120.400 -0.146 0.000 2.211 221 K HA -0.019 4.300 4.320 -0.002 0.000 0.204 221 K C 2.081 178.722 176.600 0.068 0.000 1.047 221 K CA 0.825 57.090 56.287 -0.036 0.000 0.935 221 K CB -0.229 32.272 32.500 0.002 0.000 0.728 221 K HN 0.078 nan 8.250 nan 0.000 0.452 222 S N 1.493 117.219 115.700 0.044 0.000 2.447 222 S HA -0.102 4.366 4.470 -0.002 0.000 0.233 222 S C 1.317 176.023 174.600 0.177 0.000 1.006 222 S CA 0.953 59.212 58.200 0.099 0.000 0.957 222 S CB -0.032 63.149 63.200 -0.031 0.000 0.773 222 S HN 0.280 nan 8.310 nan 0.000 0.507 223 D N 0.978 121.481 120.400 0.171 0.000 2.137 223 D HA -0.003 4.636 4.640 -0.002 0.000 0.202 223 D C 2.095 178.548 176.300 0.254 0.000 0.970 223 D CA 0.657 54.795 54.000 0.231 0.000 0.837 223 D CB -0.260 40.758 40.800 0.364 0.000 0.981 223 D HN 0.153 nan 8.370 nan 0.000 0.475 224 V N 1.086 121.134 119.914 0.223 0.000 2.252 224 V HA -0.306 3.813 4.120 -0.002 0.000 0.249 224 V C 2.205 178.456 176.094 0.262 0.000 1.056 224 V CA 1.716 64.148 62.300 0.220 0.000 1.022 224 V CB -0.651 31.251 31.823 0.130 0.000 0.641 224 V HN 0.228 nan 8.190 nan 0.000 0.445 225 Y N 1.009 121.395 120.300 0.142 0.000 1.993 225 Y HA -0.358 4.191 4.550 -0.003 0.000 0.267 225 Y C 2.899 178.910 175.900 0.185 0.000 1.155 225 Y CA 2.387 60.573 58.100 0.144 0.000 1.105 225 Y CB -0.538 38.007 38.460 0.141 0.000 0.960 225 Y HN 0.196 nan 8.280 nan 0.000 0.486 226 S N 0.062 116.103 115.700 0.567 0.000 2.421 226 S HA -0.282 4.186 4.470 -0.002 0.000 0.239 226 S C 1.646 176.461 174.600 0.358 0.000 1.054 226 S CA 1.651 60.129 58.200 0.463 0.000 1.035 226 S CB -0.799 62.572 63.200 0.285 0.000 0.840 226 S HN 0.536 nan 8.310 nan 0.000 0.475 227 F N 1.858 121.868 119.950 0.099 0.000 2.098 227 F HA 0.110 4.637 4.527 0.000 0.000 0.294 227 F C 2.414 178.187 175.800 -0.044 0.000 1.107 227 F CA 1.065 59.073 58.000 0.014 0.000 1.234 227 F CB -1.247 37.749 39.000 -0.007 0.000 1.002 227 F HN 0.213 nan 8.300 nan 0.000 0.472 228 G N 0.004 108.749 108.800 -0.091 0.000 2.503 228 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.221 228 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.221 228 G C 1.801 176.527 174.900 -0.290 0.000 1.131 228 G CA 1.444 46.343 45.100 -0.334 0.000 0.756 228 G HN 0.349 nan 8.290 nan 0.000 0.572 229 V N 0.435 120.305 119.914 -0.073 0.000 2.270 229 V HA -0.173 3.946 4.120 -0.002 0.000 0.245 229 V C 3.041 179.211 176.094 0.127 0.000 1.043 229 V CA 1.566 63.922 62.300 0.094 0.000 1.014 229 V CB -0.479 31.477 31.823 0.222 0.000 0.645 229 V HN 0.277 nan 8.190 nan 0.000 0.447 230 V N -0.025 119.966 119.914 0.129 0.000 2.252 230 V HA -0.326 3.793 4.120 -0.002 0.000 0.249 230 V C 2.366 178.421 176.094 -0.065 0.000 1.056 230 V CA 2.183 64.528 62.300 0.075 0.000 1.022 230 V CB -0.801 31.024 31.823 0.003 0.000 0.641 230 V HN 0.426 nan 8.190 nan 0.000 0.445 231 L N -1.228 119.791 121.223 -0.341 0.000 1.997 231 L HA -0.280 4.058 4.340 -0.002 0.000 0.227 231 L C 2.490 179.403 176.870 0.071 0.000 1.087 231 L CA 2.193 56.821 54.840 -0.352 0.000 0.797 231 L CB -0.807 40.779 42.059 -0.788 0.000 0.902 231 L HN 0.235 nan 8.230 nan 0.000 0.441 232 F N -0.039 119.956 119.950 0.076 0.000 2.069 232 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 232 F C 2.584 178.454 175.800 0.118 0.000 1.113 232 F CA 1.547 59.630 58.000 0.137 0.000 1.214 232 F CB -0.801 38.227 39.000 0.046 0.000 0.978 232 F HN 0.201 nan 8.300 nan 0.000 0.474 233 E N 0.173 120.550 120.200 0.295 0.000 2.492 233 E HA -0.150 4.199 4.350 -0.002 0.000 0.204 233 E C 1.608 178.320 176.600 0.187 0.000 1.073 233 E CA 0.570 57.094 56.400 0.206 0.000 0.887 233 E CB 0.046 29.861 29.700 0.192 0.000 0.813 233 E HN 0.268 nan 8.360 nan 0.000 0.562 234 V N -0.185 119.855 119.914 0.210 0.000 2.908 234 V HA -0.101 4.018 4.120 -0.002 0.000 0.240 234 V C 1.875 178.085 176.094 0.193 0.000 1.117 234 V CA 0.490 62.905 62.300 0.192 0.000 1.133 234 V CB -0.083 31.854 31.823 0.189 0.000 0.857 234 V HN 0.236 nan 8.190 nan 0.000 0.478 235 L N 0.778 122.133 121.223 0.220 0.000 1.994 235 L HA -0.148 4.190 4.340 -0.002 0.000 0.208 235 L C 2.329 179.217 176.870 0.030 0.000 1.071 235 L CA 2.528 57.400 54.840 0.053 0.000 0.745 235 L CB -0.882 41.269 42.059 0.152 0.000 0.892 235 L HN 0.401 nan 8.230 nan 0.000 0.431 236 C N -0.503 118.860 119.300 0.105 0.000 2.500 236 C HA 0.430 4.889 4.460 -0.002 0.000 0.279 236 C C 2.071 177.095 174.990 0.056 0.000 1.288 236 C CA 0.375 59.427 59.018 0.057 0.000 1.710 236 C CB -1.016 26.770 27.740 0.077 0.000 2.052 236 C HN 0.847 nan 8.230 nan 0.000 0.488 237 A N -0.573 122.304 122.820 0.095 0.000 3.330 237 A HA -0.204 4.115 4.320 -0.002 0.000 0.248 237 A C 1.064 178.697 177.584 0.081 0.000 1.237 237 A CA 0.801 52.901 52.037 0.105 0.000 1.268 237 A CB -1.853 17.202 19.000 0.092 0.000 1.128 237 A HN 0.547 nan 8.150 nan 0.000 0.922 238 R N 1.421 121.957 120.500 0.060 0.000 4.559 238 R HA 0.165 4.503 4.340 -0.002 0.000 0.177 238 R C 1.049 177.375 176.300 0.043 0.000 1.875 238 R CA 0.867 56.976 56.100 0.014 0.000 1.509 238 R CB -0.939 29.382 30.300 0.035 0.000 1.395 238 R HN 0.806 nan 8.270 nan 0.000 0.830 239 S N 0.447 116.197 115.700 0.083 0.000 3.170 239 S HA -0.041 4.427 4.470 -0.002 0.000 0.252 239 S C 1.009 175.676 174.600 0.112 0.000 1.047 239 S CA 0.731 59.023 58.200 0.153 0.000 1.194 239 S CB -0.130 63.237 63.200 0.277 0.000 0.916 239 S HN 0.585 nan 8.310 nan 0.000 0.506 240 A N 0.918 123.759 122.820 0.035 0.000 2.048 240 A HA 0.365 4.683 4.320 -0.002 0.000 0.197 240 A C 1.475 179.034 177.584 -0.042 0.000 1.486 240 A CA 0.392 52.424 52.037 -0.008 0.000 1.029 240 A CB -0.423 18.537 19.000 -0.067 0.000 1.101 240 A HN 1.080 nan 8.150 nan 0.000 0.470 241 I N -1.716 118.824 120.570 -0.049 0.000 4.234 241 I HA -0.313 3.855 4.170 -0.002 0.000 0.094 241 I C 0.048 176.091 176.117 -0.124 0.000 0.565 241 I CA 2.063 63.291 61.300 -0.119 0.000 1.073 241 I CB -0.816 36.979 38.000 -0.342 0.000 0.953 241 I HN 0.266 nan 8.210 nan 0.000 0.189 242 V N 3.337 123.175 119.914 -0.127 0.000 2.325 242 V HA 0.492 4.610 4.120 -0.002 0.000 0.280 242 V C -0.454 175.590 176.094 -0.084 0.000 1.016 242 V CA -0.229 62.010 62.300 -0.103 0.000 0.818 242 V CB 1.240 33.000 31.823 -0.104 0.000 1.019 242 V HN 0.471 nan 8.190 nan 0.000 0.434 243 Q N 3.931 123.672 119.800 -0.099 0.000 2.348 243 Q HA 0.431 4.769 4.340 -0.002 0.000 0.265 243 Q C -0.076 175.861 176.000 -0.105 0.000 0.998 243 Q CA 0.245 55.987 55.803 -0.100 0.000 0.831 243 Q CB 1.915 30.577 28.738 -0.126 0.000 1.251 243 Q HN 0.588 nan 8.270 nan 0.000 0.456 244 S N 5.102 120.754 115.700 -0.080 0.000 2.849 244 S HA 0.334 4.803 4.470 -0.002 0.000 0.244 244 S C 0.367 174.922 174.600 -0.075 0.000 1.297 244 S CA -0.008 58.148 58.200 -0.074 0.000 1.241 244 S CB -0.271 62.897 63.200 -0.053 0.000 0.958 244 S HN 0.741 nan 8.310 nan 0.000 0.489 245 L N -0.204 120.962 121.223 -0.096 0.000 2.658 245 L HA 0.258 4.597 4.340 -0.002 0.000 0.222 245 L C -1.503 175.299 176.870 -0.113 0.000 1.033 245 L CA -0.395 54.390 54.840 -0.092 0.000 0.949 245 L CB -1.067 40.945 42.059 -0.079 0.000 1.698 245 L HN 0.220 nan 8.230 nan 0.000 0.498 246 P HA 0.105 nan 4.420 nan 0.000 0.291 246 P C 0.343 177.529 177.300 -0.191 0.000 1.287 246 P CA -0.324 62.664 63.100 -0.187 0.000 0.767 246 P CB 0.463 32.004 31.700 -0.266 0.000 1.290 247 R N 0.126 120.490 120.500 -0.226 0.000 1.485 247 R HA 0.057 4.395 4.340 -0.002 0.000 0.072 247 R C 1.236 177.421 176.300 -0.192 0.000 0.482 247 R CA 0.302 56.289 56.100 -0.188 0.000 2.045 247 R CB -0.765 29.431 30.300 -0.173 0.000 0.531 247 R HN 0.512 nan 8.270 nan 0.000 0.758 248 E N 1.275 121.376 120.200 -0.164 0.000 2.359 248 E HA -0.001 4.347 4.350 -0.002 0.000 0.187 248 E C 0.642 177.142 176.600 -0.166 0.000 1.081 248 E CA -0.056 56.270 56.400 -0.123 0.000 0.929 248 E CB -0.125 29.537 29.700 -0.063 0.000 1.086 248 E HN 0.278 nan 8.360 nan 0.000 0.462 249 M N -2.175 117.210 119.600 -0.359 0.000 2.637 249 M HA 0.189 4.667 4.480 -0.002 0.000 0.286 249 M C 1.163 177.152 176.300 -0.518 0.000 1.246 249 M CA -0.086 54.823 55.300 -0.651 0.000 0.978 249 M CB 0.737 32.367 32.600 -1.617 0.000 1.417 249 M HN -0.070 nan 8.290 nan 0.000 0.487 250 V N 1.321 121.072 119.914 -0.273 0.000 2.358 250 V HA -0.089 4.030 4.120 -0.002 0.000 0.246 250 V C 0.881 176.895 176.094 -0.133 0.000 1.047 250 V CA 1.712 63.894 62.300 -0.197 0.000 1.035 250 V CB -0.201 31.541 31.823 -0.135 0.000 0.658 250 V HN 0.777 nan 8.190 nan 0.000 0.452 251 N N 1.115 119.774 118.700 -0.068 0.000 2.521 251 N HA 0.089 4.828 4.740 -0.002 0.000 0.236 251 N C 0.912 176.450 175.510 0.047 0.000 1.067 251 N CA 0.125 53.163 53.050 -0.020 0.000 0.939 251 N CB 0.951 39.440 38.487 0.003 0.000 1.201 251 N HN 0.560 nan 8.380 nan 0.000 0.511 252 L N 4.098 125.342 121.223 0.035 0.000 2.123 252 L HA -0.309 4.030 4.340 -0.002 0.000 0.217 252 L C 1.832 178.751 176.870 0.081 0.000 1.081 252 L CA 2.177 57.080 54.840 0.105 0.000 0.772 252 L CB -0.074 42.024 42.059 0.064 0.000 0.890 252 L HN 0.569 nan 8.230 nan 0.000 0.437 253 A N -1.241 121.630 122.820 0.085 0.000 2.014 253 A HA -0.205 4.113 4.320 -0.002 0.000 0.218 253 A C 2.201 179.841 177.584 0.095 0.000 1.163 253 A CA 1.582 53.684 52.037 0.108 0.000 0.652 253 A CB -0.426 18.649 19.000 0.126 0.000 0.808 253 A HN 0.661 nan 8.150 nan 0.000 0.449 254 E N -1.280 118.985 120.200 0.110 0.000 2.086 254 E HA -0.106 4.243 4.350 -0.002 0.000 0.190 254 E C 1.759 178.444 176.600 0.142 0.000 0.975 254 E CA 0.287 56.756 56.400 0.116 0.000 0.813 254 E CB -0.239 29.526 29.700 0.110 0.000 0.768 254 E HN 0.801 nan 8.360 nan 0.000 0.457 255 W N 1.122 122.362 121.300 -0.099 0.000 2.309 255 W HA -0.265 4.394 4.660 -0.002 0.000 0.326 255 W C 2.133 178.531 176.519 -0.202 0.000 1.222 255 W CA 1.537 58.801 57.345 -0.135 0.000 1.237 255 W CB -0.287 29.086 29.460 -0.144 0.000 1.180 255 W HN 0.152 nan 8.180 nan 0.000 0.456 256 A N 0.222 122.775 122.820 -0.445 0.000 1.978 256 A HA -0.173 4.146 4.320 -0.002 0.000 0.220 256 A C 1.952 179.218 177.584 -0.530 0.000 1.170 256 A CA 1.969 53.492 52.037 -0.856 0.000 0.636 256 A CB -1.150 16.824 19.000 -1.709 0.000 0.810 256 A HN 0.261 nan 8.150 nan 0.000 0.448 257 V N -0.099 119.667 119.914 -0.248 0.000 2.220 257 V HA -0.293 3.826 4.120 -0.002 0.000 0.246 257 V C 2.505 178.562 176.094 -0.062 0.000 1.049 257 V CA 2.385 64.664 62.300 -0.035 0.000 1.003 257 V CB -0.621 31.229 31.823 0.046 0.000 0.634 257 V HN 0.736 nan 8.190 nan 0.000 0.444 258 E N -0.462 119.691 120.200 -0.078 0.000 2.267 258 E HA -0.184 4.165 4.350 -0.002 0.000 0.197 258 E C 2.211 178.719 176.600 -0.154 0.000 0.998 258 E CA 1.365 57.721 56.400 -0.074 0.000 0.830 258 E CB 0.028 29.718 29.700 -0.017 0.000 0.751 258 E HN 0.663 nan 8.360 nan 0.000 0.491 259 S N -0.366 115.163 115.700 -0.284 0.000 2.325 259 S HA -0.128 4.340 4.470 -0.002 0.000 0.213 259 S C 1.811 176.317 174.600 -0.156 0.000 1.031 259 S CA 0.755 58.770 58.200 -0.309 0.000 0.984 259 S CB -0.434 62.463 63.200 -0.504 0.000 0.939 259 S HN 0.422 nan 8.310 nan 0.000 0.438 260 H N 1.492 120.452 119.070 -0.185 0.000 2.535 260 H HA 0.187 4.742 4.556 -0.002 0.000 0.273 260 H C 1.969 177.284 175.328 -0.021 0.000 0.983 260 H CA 0.488 56.494 56.048 -0.070 0.000 1.238 260 H CB -0.259 29.509 29.762 0.011 0.000 1.412 260 H HN 0.323 nan 8.280 nan 0.000 0.562 261 N N -0.007 118.748 118.700 0.092 0.000 2.270 261 N HA -0.100 4.638 4.740 -0.002 0.000 0.181 261 N C 0.566 176.069 175.510 -0.013 0.000 1.016 261 N CA 0.795 53.885 53.050 0.067 0.000 0.870 261 N CB 0.479 39.001 38.487 0.058 0.000 0.979 261 N HN 0.375 nan 8.380 nan 0.000 0.431 262 N N -1.252 117.416 118.700 -0.054 0.000 2.714 262 N HA 0.019 4.758 4.740 -0.002 0.000 0.312 262 N C 0.699 176.154 175.510 -0.091 0.000 1.297 262 N CA 0.398 53.408 53.050 -0.067 0.000 1.582 262 N CB -0.876 37.590 38.487 -0.036 0.000 0.778 262 N HN 0.073 nan 8.380 nan 0.000 1.341 263 G N 0.906 109.660 108.800 -0.077 0.000 3.241 263 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.199 263 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.199 263 G C 0.797 175.636 174.900 -0.103 0.000 1.210 263 G CA 1.095 46.148 45.100 -0.078 0.000 1.182 263 G HN 0.334 nan 8.290 nan 0.000 0.508 264 Q N -2.429 117.297 119.800 -0.125 0.000 1.617 264 Q HA -0.105 4.233 4.340 -0.002 0.000 0.139 264 Q C 0.738 176.649 176.000 -0.148 0.000 0.662 264 Q CA 0.037 55.762 55.803 -0.130 0.000 0.642 264 Q CB -0.314 28.336 28.738 -0.147 0.000 1.060 264 Q HN 0.524 nan 8.270 nan 0.000 0.337 265 L N 3.029 124.140 121.223 -0.187 0.000 3.601 265 L HA -0.168 4.171 4.340 -0.002 0.000 0.469 265 L C -0.606 176.202 176.870 -0.104 0.000 1.294 265 L CA 1.007 55.718 54.840 -0.215 0.000 0.829 265 L CB -0.607 41.291 42.059 -0.269 0.000 1.628 265 L HN 0.180 nan 8.230 nan 0.000 0.868 266 E N 1.141 121.265 120.200 -0.127 0.000 2.480 266 E HA -0.049 4.299 4.350 -0.002 0.000 0.258 266 E C 0.604 177.142 176.600 -0.104 0.000 0.984 266 E CA 0.375 56.688 56.400 -0.145 0.000 0.930 266 E CB 0.343 29.895 29.700 -0.246 0.000 0.936 266 E HN 0.566 nan 8.360 nan 0.000 0.466 267 Q N 2.335 122.077 119.800 -0.097 0.000 2.282 267 Q HA 0.121 4.460 4.340 -0.002 0.000 0.206 267 Q C 1.369 177.307 176.000 -0.103 0.000 0.878 267 Q CA 0.120 55.862 55.803 -0.101 0.000 0.944 267 Q CB 0.351 29.031 28.738 -0.095 0.000 1.100 267 Q HN 0.595 nan 8.270 nan 0.000 0.509 268 I N 0.138 120.649 120.570 -0.099 0.000 3.226 268 I HA -0.098 4.071 4.170 -0.002 0.000 0.277 268 I C 2.053 178.135 176.117 -0.058 0.000 1.243 268 I CA 0.346 61.604 61.300 -0.071 0.000 1.459 268 I CB -0.005 37.961 38.000 -0.057 0.000 1.093 268 I HN 0.016 nan 8.210 nan 0.000 0.453 269 V N -1.183 118.671 119.914 -0.099 0.000 2.809 269 V HA -0.079 4.040 4.120 -0.002 0.000 0.256 269 V C 0.965 177.036 176.094 -0.038 0.000 1.080 269 V CA 0.586 62.842 62.300 -0.075 0.000 1.102 269 V CB -1.230 30.465 31.823 -0.213 0.000 0.705 269 V HN 0.357 nan 8.190 nan 0.000 0.475 270 D N 1.985 122.343 120.400 -0.070 0.000 2.478 270 D HA 0.334 4.973 4.640 -0.002 0.000 0.269 270 D C -2.182 174.090 176.300 -0.048 0.000 1.232 270 D CA -1.355 52.603 54.000 -0.070 0.000 1.059 270 D CB 0.219 40.932 40.800 -0.145 0.000 1.104 270 D HN 0.234 nan 8.370 nan 0.000 0.566 271 P HA 0.107 nan 4.420 nan 0.000 0.344 271 P C -0.405 176.875 177.300 -0.033 0.000 1.321 271 P CA -0.506 62.583 63.100 -0.018 0.000 0.773 271 P CB 0.255 31.961 31.700 0.011 0.000 1.723 272 N N -0.582 118.109 118.700 -0.015 0.000 3.193 272 N HA 0.100 4.838 4.740 -0.002 0.000 0.312 272 N C 0.963 176.453 175.510 -0.033 0.000 1.261 272 N CA -0.165 52.871 53.050 -0.022 0.000 1.208 272 N CB -0.935 37.548 38.487 -0.006 0.000 1.471 272 N HN 0.198 nan 8.380 nan 0.000 0.548 273 L N 0.988 122.172 121.223 -0.066 0.000 2.509 273 L HA 0.167 4.506 4.340 -0.002 0.000 0.222 273 L C 1.465 178.274 176.870 -0.102 0.000 1.123 273 L CA 0.235 55.018 54.840 -0.094 0.000 0.856 273 L CB -0.412 41.542 42.059 -0.175 0.000 0.985 273 L HN 0.491 nan 8.230 nan 0.000 0.456 274 A N 0.617 123.385 122.820 -0.087 0.000 5.295 274 A HA -0.355 3.964 4.320 -0.002 0.000 0.313 274 A C 0.726 178.250 177.584 -0.101 0.000 1.912 274 A CA 1.779 53.770 52.037 -0.078 0.000 0.714 274 A CB -1.361 17.606 19.000 -0.054 0.000 1.319 274 A HN 0.362 nan 8.150 nan 0.000 0.375 275 D N 0.381 120.729 120.400 -0.086 0.000 2.738 275 D HA 0.346 4.985 4.640 -0.002 0.000 0.246 275 D C 0.814 177.056 176.300 -0.096 0.000 1.270 275 D CA 0.121 54.066 54.000 -0.092 0.000 0.833 275 D CB 0.259 41.020 40.800 -0.065 0.000 1.040 275 D HN 0.530 nan 8.370 nan 0.000 0.487 276 K N -0.172 120.156 120.400 -0.119 0.000 2.426 276 K HA 0.210 4.529 4.320 -0.002 0.000 0.193 276 K C 0.690 177.209 176.600 -0.135 0.000 1.028 276 K CA 0.357 56.590 56.287 -0.091 0.000 1.047 276 K CB 1.027 33.495 32.500 -0.054 0.000 0.821 276 K HN 0.131 nan 8.250 nan 0.000 0.513 277 I N 1.762 122.170 120.570 -0.271 0.000 2.321 277 I HA 0.176 4.345 4.170 -0.002 0.000 0.291 277 I C 0.137 176.147 176.117 -0.179 0.000 0.998 277 I CA -0.855 60.215 61.300 -0.383 0.000 1.227 277 I CB 1.224 38.754 38.000 -0.784 0.000 1.368 277 I HN -0.031 nan 8.210 nan 0.000 0.466 278 R N 8.521 128.985 120.500 -0.061 0.000 2.484 278 R HA 0.107 4.446 4.340 -0.002 0.000 0.293 278 R C -1.311 174.962 176.300 -0.045 0.000 1.023 278 R CA -1.113 54.967 56.100 -0.033 0.000 1.037 278 R CB 0.826 31.130 30.300 0.006 0.000 0.951 278 R HN 0.365 nan 8.270 nan 0.000 0.418 279 P HA -0.237 nan 4.420 nan 0.000 0.218 279 P C 0.511 177.800 177.300 -0.019 0.000 1.146 279 P CA 1.474 64.549 63.100 -0.042 0.000 0.820 279 P CB 0.213 31.891 31.700 -0.036 0.000 0.778 280 E N 0.122 120.310 120.200 -0.019 0.000 2.086 280 E HA -0.095 4.253 4.350 -0.002 0.000 0.190 280 E C 2.216 178.805 176.600 -0.019 0.000 0.975 280 E CA 1.157 57.543 56.400 -0.024 0.000 0.813 280 E CB -0.127 29.544 29.700 -0.048 0.000 0.768 280 E HN 0.215 nan 8.360 nan 0.000 0.457 281 S N 0.337 116.038 115.700 0.002 0.000 2.447 281 S HA -0.139 4.330 4.470 -0.002 0.000 0.233 281 S C 1.896 176.608 174.600 0.186 0.000 1.006 281 S CA 0.717 58.962 58.200 0.075 0.000 0.957 281 S CB -0.058 63.242 63.200 0.167 0.000 0.773 281 S HN 0.301 nan 8.310 nan 0.000 0.507 282 L N 0.820 122.097 121.223 0.089 0.000 2.375 282 L HA 0.419 4.757 4.340 -0.002 0.000 0.215 282 L C 2.457 179.417 176.870 0.150 0.000 1.108 282 L CA 0.909 55.786 54.840 0.062 0.000 0.830 282 L CB -0.400 41.590 42.059 -0.116 0.000 0.959 282 L HN 0.193 nan 8.230 nan 0.000 0.457 283 R N -0.893 119.692 120.500 0.142 0.000 2.200 283 R HA -0.087 4.251 4.340 -0.002 0.000 0.208 283 R C 1.957 178.373 176.300 0.194 0.000 1.033 283 R CA 0.726 56.968 56.100 0.236 0.000 1.000 283 R CB 0.230 30.605 30.300 0.125 0.000 0.906 283 R HN 0.180 nan 8.270 nan 0.000 0.462 284 K N 0.013 120.476 120.400 0.105 0.000 2.029 284 K HA -0.064 4.254 4.320 -0.002 0.000 0.205 284 K C 1.642 178.262 176.600 0.033 0.000 1.042 284 K CA 1.063 57.376 56.287 0.044 0.000 0.949 284 K CB -0.570 31.900 32.500 -0.050 0.000 0.740 284 K HN 0.014 nan 8.250 nan 0.000 0.442 285 F N 0.641 120.574 119.950 -0.027 0.000 2.085 285 F HA -0.206 4.319 4.527 -0.003 0.000 0.299 285 F C 1.741 177.446 175.800 -0.158 0.000 1.096 285 F CA 2.371 60.355 58.000 -0.027 0.000 1.227 285 F CB -0.646 38.468 39.000 0.189 0.000 0.983 285 F HN 0.154 nan 8.300 nan 0.000 0.482 286 G N -1.041 107.768 108.800 0.015 0.000 2.396 286 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.214 286 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.214 286 G C 1.173 175.793 174.900 -0.467 0.000 1.166 286 G CA 0.780 45.668 45.100 -0.354 0.000 0.793 286 G HN 0.441 nan 8.290 nan 0.000 0.533 287 D N 0.272 120.533 120.400 -0.230 0.000 2.190 287 D HA -0.108 4.531 4.640 -0.002 0.000 0.200 287 D C 2.448 178.699 176.300 -0.081 0.000 0.992 287 D CA 1.765 55.775 54.000 0.017 0.000 0.854 287 D CB -0.044 40.828 40.800 0.120 0.000 0.936 287 D HN 0.293 nan 8.370 nan 0.000 0.462 288 T N -0.523 113.912 114.554 -0.197 0.000 2.643 288 T HA -0.013 4.336 4.350 -0.002 0.000 0.256 288 T C 2.075 176.573 174.700 -0.338 0.000 1.061 288 T CA 1.520 63.479 62.100 -0.236 0.000 1.163 288 T CB -0.922 67.765 68.868 -0.301 0.000 0.865 288 T HN 0.224 nan 8.240 nan 0.000 0.407 289 A N 1.156 123.609 122.820 -0.611 0.000 1.971 289 A HA -0.153 4.166 4.320 -0.002 0.000 0.222 289 A C 2.564 179.846 177.584 -0.502 0.000 1.182 289 A CA 1.865 53.406 52.037 -0.827 0.000 0.649 289 A CB -1.339 16.678 19.000 -1.638 0.000 0.818 289 A HN 0.364 nan 8.150 nan 0.000 0.458 290 V N -0.454 119.319 119.914 -0.235 0.000 2.358 290 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 290 V C 2.423 178.502 176.094 -0.025 0.000 1.047 290 V CA 2.299 64.610 62.300 0.018 0.000 1.035 290 V CB -0.624 31.283 31.823 0.139 0.000 0.658 290 V HN 0.560 nan 8.190 nan 0.000 0.452 291 K N -0.466 119.901 120.400 -0.054 0.000 2.026 291 K HA -0.187 4.131 4.320 -0.002 0.000 0.208 291 K C 2.187 178.765 176.600 -0.038 0.000 1.048 291 K CA 1.834 58.106 56.287 -0.026 0.000 0.929 291 K CB -0.522 31.967 32.500 -0.019 0.000 0.713 291 K HN 0.456 nan 8.250 nan 0.000 0.439 292 C N 0.816 120.062 119.300 -0.091 0.000 2.401 292 C HA -0.084 4.375 4.460 -0.002 0.000 0.286 292 C C 1.939 176.863 174.990 -0.110 0.000 1.332 292 C CA 0.611 59.585 59.018 -0.074 0.000 1.795 292 C CB -0.874 26.795 27.740 -0.118 0.000 1.922 292 C HN 0.373 nan 8.230 nan 0.000 0.520 293 L N 0.431 121.547 121.223 -0.178 0.000 2.700 293 L HA 0.276 4.614 4.340 -0.002 0.000 0.234 293 L C 1.376 178.254 176.870 0.013 0.000 1.156 293 L CA -0.427 54.228 54.840 -0.309 0.000 0.946 293 L CB -0.614 41.237 42.059 -0.346 0.000 1.216 293 L HN 0.153 nan 8.230 nan 0.000 0.493 294 A N 0.188 123.049 122.820 0.069 0.000 2.577 294 A HA 0.005 4.323 4.320 -0.002 0.000 0.233 294 A C 1.430 179.120 177.584 0.177 0.000 1.076 294 A CA 0.164 52.267 52.037 0.109 0.000 0.767 294 A CB 0.322 19.373 19.000 0.085 0.000 1.017 294 A HN 0.323 nan 8.150 nan 0.000 0.511 295 L N 0.998 122.306 121.223 0.142 0.000 1.994 295 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 295 L C 1.633 178.583 176.870 0.133 0.000 1.071 295 L CA 1.819 56.746 54.840 0.145 0.000 0.745 295 L CB -0.392 41.729 42.059 0.103 0.000 0.892 295 L HN 0.902 nan 8.230 nan 0.000 0.431 296 S N -1.753 114.010 115.700 0.105 0.000 2.475 296 S HA 0.170 4.639 4.470 -0.002 0.000 0.298 296 S C 1.035 175.690 174.600 0.091 0.000 1.119 296 S CA -0.203 58.050 58.200 0.089 0.000 1.085 296 S CB 1.724 64.961 63.200 0.062 0.000 1.028 296 S HN 0.282 nan 8.310 nan 0.000 0.489 297 S N 1.532 117.286 115.700 0.091 0.000 2.440 297 S HA -0.215 4.253 4.470 -0.002 0.000 0.240 297 S C 1.461 176.092 174.600 0.052 0.000 1.014 297 S CA 1.389 59.639 58.200 0.082 0.000 0.980 297 S CB -0.733 62.504 63.200 0.063 0.000 0.775 297 S HN 0.813 nan 8.310 nan 0.000 0.499 298 E N 2.426 122.650 120.200 0.040 0.000 2.114 298 E HA -0.179 4.169 4.350 -0.002 0.000 0.199 298 E C 0.716 177.332 176.600 0.027 0.000 1.008 298 E CA 1.786 58.201 56.400 0.024 0.000 0.810 298 E CB -0.406 29.306 29.700 0.021 0.000 0.739 298 E HN 0.738 nan 8.360 nan 0.000 0.456 299 D N -0.162 120.262 120.400 0.040 0.000 2.525 299 D HA 0.083 4.722 4.640 -0.002 0.000 0.229 299 D C -0.070 176.255 176.300 0.043 0.000 1.202 299 D CA -0.076 53.947 54.000 0.038 0.000 0.828 299 D CB 0.312 41.136 40.800 0.041 0.000 1.008 299 D HN 0.072 nan 8.370 nan 0.000 0.493 300 R N 1.758 122.285 120.500 0.045 0.000 2.536 300 R HA 0.377 4.715 4.340 -0.002 0.000 0.279 300 R C -2.392 173.929 176.300 0.036 0.000 1.001 300 R CA -1.450 54.678 56.100 0.047 0.000 1.027 300 R CB 1.034 31.374 30.300 0.068 0.000 1.096 300 R HN -0.043 nan 8.270 nan 0.000 0.502 301 P HA 0.054 nan 4.420 nan 0.000 0.284 301 P C -0.708 176.613 177.300 0.035 0.000 1.253 301 P CA -0.511 62.612 63.100 0.038 0.000 0.800 301 P CB 1.375 33.101 31.700 0.042 0.000 0.961 302 S N 3.329 119.046 115.700 0.029 0.000 2.549 302 S HA 0.054 4.522 4.470 -0.002 0.000 0.283 302 S C 1.594 176.227 174.600 0.055 0.000 1.320 302 S CA -0.578 57.639 58.200 0.028 0.000 1.058 302 S CB 0.125 63.346 63.200 0.035 0.000 0.882 302 S HN 0.294 nan 8.310 nan 0.000 0.498 303 M N 3.166 122.827 119.600 0.102 0.000 2.327 303 M HA -0.127 4.351 4.480 -0.002 0.000 0.258 303 M C 2.027 178.302 176.300 -0.041 0.000 1.079 303 M CA 1.584 56.946 55.300 0.102 0.000 1.056 303 M CB -2.107 30.649 32.600 0.260 0.000 1.387 303 M HN 1.018 nan 8.290 nan 0.000 0.423 304 G N 0.039 108.777 108.800 -0.103 0.000 2.414 304 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.215 304 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.215 304 G C 1.170 175.997 174.900 -0.122 0.000 1.188 304 G CA 0.784 45.649 45.100 -0.391 0.000 0.783 304 G HN 0.425 nan 8.290 nan 0.000 0.537 305 D N 0.569 120.971 120.400 0.005 0.000 2.116 305 D HA -0.130 4.509 4.640 -0.002 0.000 0.193 305 D C 2.690 179.085 176.300 0.157 0.000 0.998 305 D CA 1.201 55.276 54.000 0.125 0.000 0.836 305 D CB -0.574 40.292 40.800 0.110 0.000 0.951 305 D HN 0.177 nan 8.370 nan 0.000 0.449 306 V N 1.391 121.355 119.914 0.084 0.000 2.688 306 V HA -0.207 3.912 4.120 -0.002 0.000 0.256 306 V C 2.359 178.506 176.094 0.088 0.000 1.084 306 V CA 0.944 63.291 62.300 0.079 0.000 1.103 306 V CB -0.408 31.481 31.823 0.110 0.000 0.688 306 V HN 0.119 nan 8.190 nan 0.000 0.480 307 L N -1.231 120.028 121.223 0.060 0.000 2.179 307 L HA -0.003 4.335 4.340 -0.002 0.000 0.208 307 L C 1.852 178.812 176.870 0.150 0.000 1.096 307 L CA 1.648 56.526 54.840 0.062 0.000 0.779 307 L CB -0.518 41.514 42.059 -0.045 0.000 0.922 307 L HN 0.448 nan 8.230 nan 0.000 0.443 308 W N 0.947 122.229 121.300 -0.030 0.000 2.452 308 W HA -0.054 4.607 4.660 0.000 0.000 0.313 308 W C 2.392 178.950 176.519 0.064 0.000 1.176 308 W CA 1.677 59.024 57.345 0.004 0.000 1.350 308 W CB -0.227 29.218 29.460 -0.025 0.000 1.148 308 W HN -0.003 nan 8.180 nan 0.000 0.498 309 K N 0.138 120.543 120.400 0.009 0.000 2.059 309 K HA -0.250 4.069 4.320 -0.002 0.000 0.212 309 K C 2.079 178.626 176.600 -0.088 0.000 1.050 309 K CA 2.321 58.546 56.287 -0.104 0.000 0.927 309 K CB -0.944 31.545 32.500 -0.018 0.000 0.714 309 K HN 0.236 nan 8.250 nan 0.000 0.447 310 L N 0.980 122.171 121.223 -0.054 0.000 1.989 310 L HA -0.239 4.100 4.340 -0.002 0.000 0.211 310 L C 2.450 179.290 176.870 -0.050 0.000 1.071 310 L CA 1.487 56.293 54.840 -0.057 0.000 0.749 310 L CB -0.496 41.547 42.059 -0.026 0.000 0.890 310 L HN 0.292 nan 8.230 nan 0.000 0.431 311 E N -0.672 119.516 120.200 -0.020 0.000 2.033 311 E HA -0.303 4.045 4.350 -0.002 0.000 0.199 311 E C 2.096 178.677 176.600 -0.031 0.000 1.011 311 E CA 1.798 58.194 56.400 -0.005 0.000 0.815 311 E CB -0.330 29.410 29.700 0.066 0.000 0.755 311 E HN 0.374 nan 8.360 nan 0.000 0.451 312 Y N 1.200 121.321 120.300 -0.299 0.000 2.181 312 Y HA -0.304 4.245 4.550 -0.002 0.000 0.284 312 Y C 2.015 177.801 175.900 -0.190 0.000 1.179 312 Y CA 1.313 59.204 58.100 -0.349 0.000 1.179 312 Y CB -0.684 37.374 38.460 -0.670 0.000 0.973 312 Y HN 0.022 nan 8.280 nan 0.000 0.519 313 A N 0.127 122.807 122.820 -0.232 0.000 1.855 313 A HA -0.165 4.154 4.320 -0.002 0.000 0.215 313 A C 2.212 179.713 177.584 -0.139 0.000 1.191 313 A CA 1.584 53.494 52.037 -0.211 0.000 0.613 313 A CB -1.351 17.623 19.000 -0.043 0.000 0.829 313 A HN 0.524 nan 8.150 nan 0.000 0.442 314 L N -0.210 120.939 121.223 -0.125 0.000 2.261 314 L HA -0.125 4.214 4.340 -0.002 0.000 0.216 314 L C 2.252 179.072 176.870 -0.083 0.000 1.114 314 L CA 2.255 57.015 54.840 -0.134 0.000 0.777 314 L CB -0.483 41.492 42.059 -0.139 0.000 0.910 314 L HN 0.462 nan 8.230 nan 0.000 0.440 315 R N -0.584 119.869 120.500 -0.078 0.000 2.055 315 R HA -0.012 4.326 4.340 -0.002 0.000 0.226 315 R C 2.068 178.323 176.300 -0.075 0.000 1.135 315 R CA 1.292 57.368 56.100 -0.040 0.000 0.959 315 R CB -0.340 29.979 30.300 0.030 0.000 0.854 315 R HN 0.446 nan 8.270 nan 0.000 0.431 316 L N 1.212 122.322 121.223 -0.188 0.000 2.642 316 L HA -0.126 4.212 4.340 -0.002 0.000 0.236 316 L C 2.374 179.198 176.870 -0.077 0.000 1.169 316 L CA 0.564 55.288 54.840 -0.192 0.000 0.851 316 L CB -0.185 41.655 42.059 -0.366 0.000 0.968 316 L HN 0.398 nan 8.230 nan 0.000 0.453 317 Q N -0.076 119.703 119.800 -0.035 0.000 2.389 317 Q HA 0.076 4.414 4.340 -0.002 0.000 0.198 317 Q C 0.605 176.615 176.000 0.017 0.000 0.967 317 Q CA 0.435 56.252 55.803 0.024 0.000 0.863 317 Q CB 0.510 29.287 28.738 0.066 0.000 0.987 317 Q HN 0.507 nan 8.270 nan 0.000 0.557 318 E N 0.000 120.203 120.200 0.005 0.000 2.725 318 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 318 E CA 0.000 56.404 56.400 0.007 0.000 0.976 318 E CB 0.000 29.701 29.700 0.002 0.000 0.812 318 E HN 0.000 nan 8.360 nan 0.000 0.440