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 1aq8_1_B DATA FIRST_RESID 9 DATA SEQUENCE IAALPRQKVE LVDPPFVHAH SQVAEGGPKV VEFTMVIEEK KIVIDDAGTE DATA SEQUENCE VHAMAFNGTV PGPLMVVHQD DYLELTLINP ETNTLMHNID FHAATGALGG DATA SEQUENCE GGLTEINPGE KTILRFKATK PGVFVYHCAP PGMVPWHVVS GMNGAIMVLP DATA SEQUENCE REGLHDGKGK ALTYDKIYYV GEQDFYVPRD ENGKYKKYEA PGDAYEDTVK DATA SEQUENCE VMRTLTPTHV VFNGAVGALT GDKAMTAAVG EKVLIVHSQA NRDTRPHLIG DATA SEQUENCE GHGDYVWATG KFNTPPDVDQ ETWFIPGGAA GAAFYTFQQP GIYAYVNHNL DATA SEQUENCE IEAFELGAAA HFKVTGEWND DLMTSVLAPS G 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 175.967 176.117 -0.250 0.000 1.063 9 I CA 0.000 61.105 61.300 -0.325 0.000 1.566 9 I CB 0.000 37.723 38.000 -0.462 0.000 1.214 10 A N 2.628 125.347 122.820 -0.168 0.000 2.024 10 A HA -0.153 nan 4.320 nan 0.000 0.220 10 A C 1.027 178.549 177.584 -0.103 0.000 1.164 10 A CA 2.797 54.759 52.037 -0.125 0.000 0.643 10 A CB -0.918 18.028 19.000 -0.089 0.000 0.806 10 A HN 0.021 8.084 8.150 -0.146 0.000 0.451 11 A N -2.311 120.453 122.820 -0.094 0.000 2.206 11 A HA -0.002 nan 4.320 nan 0.000 0.211 11 A C -0.194 177.347 177.584 -0.073 0.000 1.158 11 A CA 0.122 52.116 52.037 -0.071 0.000 0.761 11 A CB -0.057 18.910 19.000 -0.056 0.000 0.801 11 A HN 0.165 8.228 8.150 -0.100 0.027 0.473 12 L N 1.128 122.291 121.223 -0.099 0.000 2.397 12 L HA 0.185 nan 4.340 nan 0.000 0.271 12 L C -1.654 175.171 176.870 -0.075 0.000 1.148 12 L CA -2.022 52.766 54.840 -0.085 0.000 0.825 12 L CB -0.197 41.791 42.059 -0.118 0.000 1.117 12 L HN -0.507 7.450 8.230 -0.131 0.195 0.456 13 P HA 0.042 nan 4.420 nan 0.000 0.269 13 P C -1.557 175.707 177.300 -0.059 0.000 1.215 13 P CA -0.329 62.741 63.100 -0.051 0.000 0.780 13 P CB 0.733 32.409 31.700 -0.039 0.000 0.898 14 R N -1.068 119.393 120.500 -0.066 0.000 2.637 14 R HA 0.571 nan 4.340 nan 0.000 0.291 14 R C -1.122 175.127 176.300 -0.086 0.000 0.963 14 R CA -0.913 55.139 56.100 -0.080 0.000 0.901 14 R CB 2.524 32.773 30.300 -0.085 0.000 1.160 14 R HN 0.103 8.336 8.270 -0.062 0.000 0.457 15 Q N 2.516 122.247 119.800 -0.114 0.000 2.275 15 Q HA 0.301 nan 4.340 nan 0.000 0.266 15 Q C -1.642 174.230 176.000 -0.214 0.000 1.002 15 Q CA -1.218 54.506 55.803 -0.133 0.000 0.761 15 Q CB 2.699 31.375 28.738 -0.104 0.000 1.255 15 Q HN 0.648 8.843 8.270 -0.126 0.000 0.446 16 K N 5.621 125.908 120.400 -0.189 0.000 2.339 16 K HA 0.302 nan 4.320 nan 0.000 0.286 16 K C -0.742 175.695 176.600 -0.272 0.000 1.050 16 K CA -0.090 56.057 56.287 -0.233 0.000 0.956 16 K CB 0.224 32.638 32.500 -0.143 0.000 0.990 16 K HN 0.224 8.391 8.250 -0.139 0.000 0.475 17 V N 7.532 127.187 119.914 -0.433 0.000 2.581 17 V HA 0.192 nan 4.120 nan 0.000 0.303 17 V C -0.850 175.104 176.094 -0.233 0.000 1.041 17 V CA -1.180 60.874 62.300 -0.410 0.000 0.907 17 V CB 2.424 33.796 31.823 -0.751 0.000 0.994 17 V HN 0.303 8.151 8.190 -0.570 0.000 0.442 18 E N 4.727 124.859 120.200 -0.115 0.000 2.115 18 E HA 0.118 nan 4.350 nan 0.000 0.282 18 E C -0.889 175.749 176.600 0.063 0.000 0.987 18 E CA -0.996 55.400 56.400 -0.006 0.000 0.797 18 E CB 0.651 30.360 29.700 0.016 0.000 1.086 18 E HN 0.151 8.445 8.360 -0.109 0.000 0.397 19 L N 2.060 123.363 121.223 0.132 0.000 2.436 19 L HA 0.089 nan 4.340 nan 0.000 0.265 19 L C -0.491 176.507 176.870 0.214 0.000 1.168 19 L CA -0.036 54.942 54.840 0.230 0.000 0.815 19 L CB 0.859 43.062 42.059 0.240 0.000 1.109 19 L HN 0.205 8.509 8.230 0.123 0.000 0.462 20 V N -2.527 117.545 119.914 0.263 0.000 2.960 20 V HA 0.357 nan 4.120 nan 0.000 0.315 20 V C -1.055 175.188 176.094 0.248 0.000 1.087 20 V CA -3.048 59.389 62.300 0.228 0.000 0.982 20 V CB 3.005 34.969 31.823 0.235 0.000 1.039 20 V HN 0.113 8.498 8.190 0.325 0.000 0.437 21 D N 1.385 121.927 120.400 0.237 0.000 2.345 21 D HA 0.379 nan 4.640 nan 0.000 0.247 21 D C -1.283 175.186 176.300 0.281 0.000 1.108 21 D CA -2.086 52.055 54.000 0.234 0.000 0.894 21 D CB -0.105 40.810 40.800 0.192 0.000 1.203 21 D HN 0.117 8.614 8.370 0.211 0.000 0.430 22 P HA 0.050 nan 4.420 nan 0.000 0.269 22 P C -1.673 175.613 177.300 -0.023 0.000 1.217 22 P CA -0.844 62.321 63.100 0.108 0.000 0.783 22 P CB -0.343 31.372 31.700 0.024 0.000 0.898 23 P HA 0.122 nan 4.420 nan 0.000 0.255 23 P C -1.359 175.835 177.300 -0.176 0.000 1.301 23 P CA 0.392 63.329 63.100 -0.271 0.000 0.817 23 P CB 0.377 31.828 31.700 -0.416 0.000 1.259 24 F N 0.421 120.474 119.950 0.171 0.000 2.370 24 F HA 0.084 nan 4.527 nan 0.000 0.324 24 F C -1.040 174.832 175.800 0.120 0.000 1.116 24 F CA 0.857 58.932 58.000 0.125 0.000 1.123 24 F CB 1.111 40.172 39.000 0.101 0.000 1.238 24 F HN -0.725 7.492 8.300 0.021 0.096 0.536 25 V N -0.392 119.684 119.914 0.270 0.000 2.735 25 V HA 0.293 nan 4.120 nan 0.000 0.310 25 V C -0.742 175.456 176.094 0.172 0.000 1.061 25 V CA -2.233 60.158 62.300 0.151 0.000 0.913 25 V CB 1.820 33.675 31.823 0.054 0.000 1.005 25 V HN 0.219 8.579 8.190 0.282 0.000 0.428 26 H N 1.415 120.633 119.070 0.248 0.000 2.852 26 H HA 0.071 nan 4.556 nan 0.000 0.362 26 H C 0.139 175.637 175.328 0.284 0.000 1.122 26 H CA -0.927 55.259 56.048 0.230 0.000 1.419 26 H CB 0.404 30.304 29.762 0.230 0.000 1.401 26 H HN 0.400 8.733 8.280 0.088 0.000 0.609 27 A N 3.576 126.600 122.820 0.340 0.000 2.561 27 A HA -0.202 nan 4.320 nan 0.000 0.234 27 A C -1.293 176.498 177.584 0.345 0.000 1.055 27 A CA 1.389 53.546 52.037 0.199 0.000 0.756 27 A CB 0.153 19.226 19.000 0.122 0.000 0.986 27 A HN 0.418 8.749 8.150 0.303 0.000 0.505 28 H N -1.588 117.577 119.070 0.160 0.000 2.917 28 H HA 0.137 nan 4.556 nan 0.000 0.299 28 H C -2.619 172.789 175.328 0.134 0.000 1.418 28 H CA -1.739 54.418 56.048 0.182 0.000 1.138 28 H CB 1.071 30.939 29.762 0.177 0.000 1.830 28 H HN -0.365 7.768 8.280 -0.246 0.000 0.514 29 S N -1.796 114.078 115.700 0.291 0.000 2.537 29 S HA 0.340 nan 4.470 nan 0.000 0.301 29 S C 0.451 175.264 174.600 0.355 0.000 1.092 29 S CA -1.399 56.900 58.200 0.166 0.000 1.048 29 S CB 2.788 66.037 63.200 0.082 0.000 1.053 29 S HN -0.006 8.576 8.310 0.453 0.000 0.501 30 Q N 1.919 121.812 119.800 0.154 0.000 2.049 30 Q HA -0.189 nan 4.340 nan 0.000 0.198 30 Q C -0.505 175.641 176.000 0.244 0.000 0.971 30 Q CA 2.641 58.528 55.803 0.141 0.000 0.833 30 Q CB 0.394 29.027 28.738 -0.175 0.000 0.896 30 Q HN 0.408 8.681 8.270 0.004 0.000 0.434 31 V N -1.437 118.528 119.914 0.086 0.000 2.465 31 V HA 0.169 nan 4.120 nan 0.000 0.279 31 V C -0.987 175.023 176.094 -0.140 0.000 1.045 31 V CA -1.726 60.583 62.300 0.016 0.000 0.938 31 V CB 0.431 32.237 31.823 -0.029 0.000 0.986 31 V HN -0.578 7.624 8.190 0.019 0.000 0.467 32 A N 6.815 129.404 122.820 -0.384 0.000 2.546 32 A HA -0.009 nan 4.320 nan 0.000 0.243 32 A C -0.038 177.373 177.584 -0.287 0.000 1.063 32 A CA 0.646 52.276 52.037 -0.678 0.000 0.757 32 A CB 0.354 19.031 19.000 -0.538 0.000 0.991 32 A HN 0.639 8.543 8.150 -0.205 0.123 0.503 33 E N 4.094 124.155 120.200 -0.232 0.000 1.814 33 E HA -0.075 nan 4.350 nan 0.000 0.264 33 E C 0.910 177.458 176.600 -0.087 0.000 1.179 33 E CA -0.478 55.856 56.400 -0.110 0.000 0.972 33 E CB -1.165 28.496 29.700 -0.064 0.000 1.077 33 E HN 0.486 8.669 8.360 -0.296 0.000 0.417 34 G N 6.069 114.824 108.800 -0.075 0.000 2.525 34 G HA2 -0.345 nan 3.960 nan 0.000 0.248 34 G HA3 -0.345 nan 3.960 nan 0.000 0.248 34 G C -0.803 174.068 174.900 -0.049 0.000 1.238 34 G CA -0.459 44.610 45.100 -0.051 0.000 0.926 34 G HN -0.375 7.868 8.290 -0.079 0.000 0.574 35 G N -0.675 108.108 108.800 -0.029 0.000 2.543 35 G HA2 0.353 nan 3.960 nan 0.000 0.290 35 G HA3 0.353 nan 3.960 nan 0.000 0.290 35 G C -2.151 172.750 174.900 0.001 0.000 1.310 35 G CA -1.863 43.229 45.100 -0.013 0.000 1.025 35 G HN 0.092 8.367 8.290 -0.026 0.000 0.502 36 P HA -0.075 nan 4.420 nan 0.000 0.264 36 P C -1.812 175.529 177.300 0.069 0.000 1.183 36 P CA 0.424 63.566 63.100 0.070 0.000 0.763 36 P CB 0.356 32.127 31.700 0.118 0.000 0.807 37 K N -0.773 119.676 120.400 0.082 0.000 2.509 37 K HA 0.520 nan 4.320 nan 0.000 0.266 37 K C -1.406 175.234 176.600 0.068 0.000 0.987 37 K CA -2.102 54.210 56.287 0.041 0.000 0.868 37 K CB 2.438 34.940 32.500 0.002 0.000 1.421 37 K HN -0.188 8.355 8.250 0.096 -0.236 0.444 38 V N 1.018 120.929 119.914 -0.004 0.000 2.339 38 V HA 0.391 nan 4.120 nan 0.000 0.261 38 V C -0.672 175.383 176.094 -0.066 0.000 1.058 38 V CA -0.463 61.827 62.300 -0.018 0.000 0.897 38 V CB -1.202 30.566 31.823 -0.091 0.000 1.052 38 V HN 0.417 8.582 8.190 -0.041 0.000 0.480 39 V N 9.269 129.145 119.914 -0.065 0.000 2.427 39 V HA 0.093 nan 4.120 nan 0.000 0.268 39 V C -0.579 175.348 176.094 -0.279 0.000 1.046 39 V CA -0.739 61.455 62.300 -0.178 0.000 0.970 39 V CB -0.730 31.049 31.823 -0.075 0.000 1.001 39 V HN 0.934 9.114 8.190 -0.017 0.000 0.476 40 E N 7.452 127.407 120.200 -0.407 0.000 2.216 40 E HA 0.700 nan 4.350 nan 0.000 0.279 40 E C -1.328 174.913 176.600 -0.597 0.000 0.997 40 E CA -1.172 55.029 56.400 -0.332 0.000 0.817 40 E CB 1.923 31.502 29.700 -0.202 0.000 1.096 40 E HN 0.399 8.412 8.360 -0.398 0.109 0.393 41 F N 2.315 122.227 119.950 -0.064 0.000 2.613 41 F HA 0.504 nan 4.527 nan 0.000 0.314 41 F C -1.395 174.394 175.800 -0.018 0.000 1.075 41 F CA -0.958 57.012 58.000 -0.050 0.000 0.945 41 F CB 4.561 43.532 39.000 -0.048 0.000 1.310 41 F HN 0.548 8.901 8.300 0.088 0.000 0.467 42 T N 2.572 117.245 114.554 0.198 0.000 2.971 42 T HA 0.686 nan 4.350 nan 0.000 0.304 42 T C -1.142 173.639 174.700 0.135 0.000 1.038 42 T CA -0.161 62.016 62.100 0.129 0.000 1.007 42 T CB 1.823 70.738 68.868 0.077 0.000 1.055 42 T HN 0.293 8.670 8.240 0.228 0.000 0.451 43 M N 6.305 125.982 119.600 0.129 0.000 2.324 43 M HA 0.364 nan 4.480 nan 0.000 0.288 43 M C -2.229 174.156 176.300 0.141 0.000 1.097 43 M CA -0.266 55.121 55.300 0.145 0.000 0.928 43 M CB 5.249 37.949 32.600 0.167 0.000 1.648 43 M HN 0.776 9.141 8.290 0.125 0.000 0.460 44 V N 2.952 122.936 119.914 0.117 0.000 2.398 44 V HA 0.633 nan 4.120 nan 0.000 0.286 44 V C -0.403 175.725 176.094 0.056 0.000 1.026 44 V CA -1.062 61.287 62.300 0.081 0.000 0.868 44 V CB 0.621 32.480 31.823 0.060 0.000 0.982 44 V HN 0.620 8.880 8.190 0.116 0.000 0.443 45 I N 9.003 129.574 120.570 0.002 0.000 2.496 45 I HA -0.022 nan 4.170 nan 0.000 0.285 45 I C -0.613 175.431 176.117 -0.120 0.000 1.080 45 I CA 0.717 61.933 61.300 -0.140 0.000 1.404 45 I CB 0.368 38.192 38.000 -0.293 0.000 1.403 45 I HN 0.711 8.935 8.210 0.023 0.000 0.539 46 E N 7.151 127.265 120.200 -0.142 0.000 2.244 46 E HA 0.302 nan 4.350 nan 0.000 0.260 46 E C -1.647 174.886 176.600 -0.112 0.000 0.884 46 E CA -2.075 54.273 56.400 -0.086 0.000 0.777 46 E CB 2.438 32.116 29.700 -0.036 0.000 1.197 46 E HN 0.528 8.780 8.360 -0.180 0.000 0.416 47 E N 6.289 126.443 120.200 -0.077 0.000 2.105 47 E HA 0.179 nan 4.350 nan 0.000 0.285 47 E C -1.162 175.430 176.600 -0.014 0.000 1.055 47 E CA 0.072 56.438 56.400 -0.056 0.000 0.843 47 E CB 0.272 29.969 29.700 -0.005 0.000 1.067 47 E HN -0.180 8.381 8.360 -0.045 -0.227 0.398 48 K N 3.625 124.010 120.400 -0.025 0.000 2.477 48 K HA 0.388 nan 4.320 nan 0.000 0.255 48 K C -1.526 175.037 176.600 -0.061 0.000 0.952 48 K CA -1.955 54.320 56.287 -0.021 0.000 0.826 48 K CB 3.122 35.603 32.500 -0.033 0.000 1.331 48 K HN 0.452 8.672 8.250 -0.051 0.000 0.437 49 K N 0.894 121.235 120.400 -0.099 0.000 2.258 49 K HA 0.311 nan 4.320 nan 0.000 0.284 49 K C -0.300 176.194 176.600 -0.177 0.000 1.051 49 K CA 0.110 56.256 56.287 -0.235 0.000 0.923 49 K CB 0.189 32.534 32.500 -0.258 0.000 1.046 49 K HN 0.130 8.345 8.250 -0.058 0.000 0.474 50 I N -0.725 119.717 120.570 -0.213 0.000 2.689 50 I HA 0.391 nan 4.170 nan 0.000 0.299 50 I C -1.804 174.178 176.117 -0.225 0.000 1.059 50 I CA -1.590 59.604 61.300 -0.177 0.000 1.055 50 I CB 3.787 41.700 38.000 -0.146 0.000 1.243 50 I HN 0.680 8.728 8.210 -0.270 0.000 0.425 51 V N 3.626 123.434 119.914 -0.177 0.000 2.407 51 V HA 0.354 nan 4.120 nan 0.000 0.278 51 V C 0.329 176.299 176.094 -0.206 0.000 1.037 51 V CA 0.114 62.303 62.300 -0.186 0.000 0.900 51 V CB 0.142 31.893 31.823 -0.120 0.000 0.983 51 V HN 0.365 8.475 8.190 -0.134 0.000 0.459 52 I N 0.077 120.468 120.570 -0.297 0.000 3.956 52 I HA 0.463 nan 4.170 nan 0.000 0.333 52 I C -1.093 174.920 176.117 -0.172 0.000 1.302 52 I CA -0.395 60.726 61.300 -0.299 0.000 1.122 52 I CB 0.624 38.269 38.000 -0.592 0.000 1.013 52 I HN 1.007 9.007 8.210 -0.349 0.000 0.405 53 D N -0.757 119.570 120.400 -0.121 0.000 2.692 53 D HA 0.067 nan 4.640 nan 0.000 0.303 53 D C -0.602 175.685 176.300 -0.023 0.000 1.278 53 D CA -0.689 53.291 54.000 -0.034 0.000 0.852 53 D CB 1.076 41.903 40.800 0.046 0.000 1.375 53 D HN -0.724 7.561 8.370 -0.142 0.000 0.453 54 D N -0.153 120.248 120.400 0.001 0.000 2.264 54 D HA -0.199 nan 4.640 nan 0.000 0.208 54 D C 0.391 176.696 176.300 0.009 0.000 0.966 54 D CA 2.907 56.909 54.000 0.003 0.000 0.864 54 D CB -0.419 40.387 40.800 0.009 0.000 0.933 54 D HN 0.549 8.926 8.370 0.012 0.000 0.499 55 A N -2.345 120.492 122.820 0.028 0.000 2.168 55 A HA -0.037 nan 4.320 nan 0.000 0.215 55 A C 0.656 178.253 177.584 0.021 0.000 1.152 55 A CA 0.244 52.304 52.037 0.039 0.000 0.716 55 A CB -0.134 18.918 19.000 0.086 0.000 0.794 55 A HN -0.022 8.207 8.150 0.040 -0.056 0.465 56 G N -3.387 105.410 108.800 -0.006 0.000 2.159 56 G HA2 -0.208 nan 3.960 nan 0.000 0.227 56 G HA3 -0.208 nan 3.960 nan 0.000 0.227 56 G C 0.344 175.208 174.900 -0.060 0.000 0.986 56 G CA -0.359 44.722 45.100 -0.032 0.000 0.651 56 G HN -0.604 7.591 8.290 -0.011 0.089 0.523 57 T N 2.666 117.182 114.554 -0.063 0.000 2.800 57 T HA -0.222 nan 4.350 nan 0.000 0.283 57 T C -1.088 173.472 174.700 -0.234 0.000 0.999 57 T CA 1.769 63.789 62.100 -0.133 0.000 1.176 57 T CB -0.452 68.266 68.868 -0.251 0.000 0.973 57 T HN -0.356 8.087 8.240 -0.023 -0.217 0.519 58 E N 4.107 124.186 120.200 -0.202 0.000 2.212 58 E HA 0.816 nan 4.350 nan 0.000 0.270 58 E C -1.549 174.871 176.600 -0.300 0.000 0.956 58 E CA -1.304 54.943 56.400 -0.254 0.000 0.825 58 E CB 2.646 32.219 29.700 -0.211 0.000 1.167 58 E HN -0.193 8.086 8.360 -0.134 0.000 0.400 59 V N 0.965 120.655 119.914 -0.374 0.000 2.760 59 V HA 0.307 nan 4.120 nan 0.000 0.309 59 V C -1.446 174.468 176.094 -0.300 0.000 1.077 59 V CA -1.016 61.074 62.300 -0.350 0.000 0.910 59 V CB 4.048 35.495 31.823 -0.627 0.000 1.008 59 V HN 0.817 8.682 8.190 -0.372 0.102 0.424 60 H N 5.610 124.624 119.070 -0.092 0.000 3.092 60 H HA 0.228 nan 4.556 nan 0.000 0.263 60 H C -0.663 174.582 175.328 -0.138 0.000 1.611 60 H CA -0.017 55.984 56.048 -0.078 0.000 1.457 60 H CB -1.279 28.470 29.762 -0.021 0.000 1.731 60 H HN 0.240 8.568 8.280 0.080 0.000 0.532 61 A N 4.027 126.801 122.820 -0.078 0.000 2.366 61 A HA 0.214 nan 4.320 nan 0.000 0.249 61 A C -1.921 175.583 177.584 -0.134 0.000 1.084 61 A CA -0.095 51.891 52.037 -0.085 0.000 0.794 61 A CB 1.443 20.412 19.000 -0.051 0.000 1.034 61 A HN 0.648 8.709 8.150 -0.114 0.021 0.491 62 M N 1.067 120.552 119.600 -0.191 0.000 2.006 62 M HA 0.253 nan 4.480 nan 0.000 0.314 62 M C -1.783 174.350 176.300 -0.279 0.000 0.926 62 M CA -0.537 54.590 55.300 -0.289 0.000 0.906 62 M CB 1.534 33.899 32.600 -0.391 0.000 1.422 62 M HN -0.004 8.192 8.290 -0.156 0.000 0.397 63 A N 3.294 125.972 122.820 -0.236 0.000 2.331 63 A HA 0.619 nan 4.320 nan 0.000 0.320 63 A C -1.752 175.745 177.584 -0.145 0.000 1.138 63 A CA -1.710 50.238 52.037 -0.147 0.000 0.790 63 A CB 2.948 21.928 19.000 -0.032 0.000 1.206 63 A HN 0.707 8.728 8.150 -0.215 0.000 0.470 64 F N 2.262 122.221 119.950 0.014 0.000 2.495 64 F HA -0.103 nan 4.527 nan 0.000 0.365 64 F C 0.562 176.401 175.800 0.066 0.000 1.090 64 F CA 0.829 58.859 58.000 0.051 0.000 1.235 64 F CB 0.326 39.422 39.000 0.160 0.000 1.119 64 F HN 0.488 8.871 8.300 0.137 0.000 0.562 65 N N 5.017 123.861 118.700 0.241 0.000 2.708 65 N HA -0.395 nan 4.740 nan 0.000 0.251 65 N C -0.078 175.504 175.510 0.120 0.000 1.123 65 N CA 0.651 53.803 53.050 0.169 0.000 0.739 65 N CB -0.697 37.906 38.487 0.192 0.000 1.113 65 N HN 0.404 8.922 8.380 0.230 0.000 0.561 66 G N -6.991 101.857 108.800 0.080 0.000 2.175 66 G HA2 -0.551 nan 3.960 nan 0.000 0.265 66 G HA3 -0.551 nan 3.960 nan 0.000 0.265 66 G C -1.415 173.518 174.900 0.055 0.000 0.979 66 G CA 0.685 45.812 45.100 0.046 0.000 0.663 66 G HN -0.332 7.953 8.290 0.066 0.044 0.533 67 T N -4.839 109.769 114.554 0.090 0.000 2.907 67 T HA 0.466 nan 4.350 nan 0.000 0.292 67 T C -2.045 172.708 174.700 0.089 0.000 1.043 67 T CA -2.203 59.949 62.100 0.087 0.000 1.003 67 T CB 3.104 72.038 68.868 0.109 0.000 1.084 67 T HN -0.368 7.898 8.240 0.125 0.048 0.483 68 V N 1.468 121.419 119.914 0.061 0.000 2.376 68 V HA 0.460 nan 4.120 nan 0.000 0.287 68 V C -1.714 174.381 176.094 0.003 0.000 1.015 68 V CA -4.000 58.329 62.300 0.048 0.000 0.834 68 V CB 0.835 32.704 31.823 0.077 0.000 1.001 68 V HN 0.361 8.581 8.190 0.050 0.000 0.428 69 P HA 0.322 nan 4.420 nan 0.000 0.277 69 P C -1.207 176.169 177.300 0.127 0.000 1.271 69 P CA -1.220 61.891 63.100 0.018 0.000 0.795 69 P CB 1.487 33.163 31.700 -0.039 0.000 1.101 70 G N -1.331 107.574 108.800 0.175 0.000 2.636 70 G HA2 0.041 nan 3.960 nan 0.000 0.246 70 G HA3 0.041 nan 3.960 nan 0.000 0.246 70 G C -1.557 173.527 174.900 0.307 0.000 1.216 70 G CA -1.462 43.815 45.100 0.293 0.000 0.854 70 G HN 0.154 8.398 8.290 0.107 0.110 0.572 71 P HA -0.041 nan 4.420 nan 0.000 0.272 71 P C -1.628 175.786 177.300 0.191 0.000 1.230 71 P CA -0.524 62.736 63.100 0.266 0.000 0.788 71 P CB 0.783 32.622 31.700 0.232 0.000 0.949 72 L N 0.529 121.806 121.223 0.090 0.000 2.278 72 L HA 0.110 nan 4.340 nan 0.000 0.287 72 L C -0.863 175.999 176.870 -0.013 0.000 1.072 72 L CA -0.584 54.181 54.840 -0.126 0.000 0.819 72 L CB 0.835 42.718 42.059 -0.294 0.000 1.176 72 L HN 0.112 8.448 8.230 0.177 0.000 0.435 73 M N 7.310 126.850 119.600 -0.100 0.000 2.188 73 M HA 0.153 nan 4.480 nan 0.000 0.357 73 M C -1.575 174.695 176.300 -0.051 0.000 1.204 73 M CA -0.246 54.905 55.300 -0.248 0.000 1.095 73 M CB 1.452 33.543 32.600 -0.849 0.000 1.604 73 M HN -0.316 7.929 8.290 -0.076 0.000 0.464 74 V N 4.405 124.485 119.914 0.278 0.000 2.487 74 V HA 0.716 nan 4.120 nan 0.000 0.298 74 V C -0.763 175.464 176.094 0.221 0.000 1.028 74 V CA -0.997 61.329 62.300 0.043 0.000 0.860 74 V CB 0.510 32.101 31.823 -0.386 0.000 0.991 74 V HN -0.133 8.629 8.190 0.953 0.000 0.427 75 V N 1.755 121.701 119.914 0.054 0.000 3.165 75 V HA 0.747 nan 4.120 nan 0.000 0.309 75 V C -2.062 173.977 176.094 -0.091 0.000 1.267 75 V CA -2.833 59.524 62.300 0.095 0.000 1.067 75 V CB 3.562 35.442 31.823 0.095 0.000 1.082 75 V HN 0.885 9.052 8.190 -0.040 0.000 0.451 76 H N -1.263 117.841 119.070 0.057 0.000 2.616 76 H HA 0.630 nan 4.556 nan 0.000 0.353 76 H C -1.087 174.253 175.328 0.021 0.000 1.170 76 H CA -1.803 54.276 56.048 0.052 0.000 1.212 76 H CB 3.192 32.983 29.762 0.050 0.000 1.653 76 H HN -0.012 8.679 8.280 0.225 -0.277 0.537 77 Q N 0.583 120.472 119.800 0.149 0.000 2.283 77 Q HA -0.520 nan 4.340 nan 0.000 0.301 77 Q C 0.138 176.155 176.000 0.029 0.000 1.063 77 Q CA 2.549 58.396 55.803 0.074 0.000 0.952 77 Q CB 0.309 29.102 28.738 0.093 0.000 1.166 77 Q HN 0.272 8.655 8.270 0.188 0.000 0.381 78 D N 3.497 123.862 120.400 -0.058 0.000 3.006 78 D HA -0.448 nan 4.640 nan 0.000 0.205 78 D C -0.817 175.376 176.300 -0.178 0.000 1.075 78 D CA 2.108 56.032 54.000 -0.127 0.000 1.000 78 D CB -0.886 39.889 40.800 -0.043 0.000 1.097 78 D HN 0.855 9.064 8.370 -0.075 0.116 0.426 79 D N -2.566 117.757 120.400 -0.128 0.000 2.383 79 D HA 0.335 nan 4.640 nan 0.000 0.248 79 D C -0.819 175.315 176.300 -0.277 0.000 1.170 79 D CA -0.160 53.804 54.000 -0.061 0.000 0.977 79 D CB 1.452 42.265 40.800 0.021 0.000 1.120 79 D HN -0.498 7.752 8.370 -0.083 0.070 0.481 80 Y N -2.492 117.710 120.300 -0.163 0.000 2.328 80 Y HA 0.416 nan 4.550 nan 0.000 0.337 80 Y C -0.974 174.724 175.900 -0.336 0.000 0.966 80 Y CA -1.241 56.697 58.100 -0.270 0.000 1.136 80 Y CB 1.890 40.239 38.460 -0.185 0.000 1.170 80 Y HN 0.342 8.741 8.280 0.197 0.000 0.470 81 L N 4.390 125.287 121.223 -0.543 0.000 2.261 81 L HA 0.342 nan 4.340 nan 0.000 0.289 81 L C -2.011 174.632 176.870 -0.378 0.000 1.059 81 L CA -0.884 53.669 54.840 -0.479 0.000 0.816 81 L CB 1.412 42.955 42.059 -0.859 0.000 1.191 81 L HN 0.348 8.017 8.230 -0.936 0.000 0.431 82 E N 7.947 128.084 120.200 -0.105 0.000 2.102 82 E HA 0.515 nan 4.350 nan 0.000 0.263 82 E C -2.461 174.168 176.600 0.049 0.000 0.894 82 E CA -1.543 54.830 56.400 -0.045 0.000 0.746 82 E CB 2.422 32.096 29.700 -0.042 0.000 1.129 82 E HN 0.667 9.005 8.360 -0.037 0.000 0.416 83 L N 7.817 129.084 121.223 0.074 0.000 2.296 83 L HA 0.633 nan 4.340 nan 0.000 0.286 83 L C -2.008 174.934 176.870 0.120 0.000 1.023 83 L CA -1.278 53.648 54.840 0.144 0.000 0.812 83 L CB 2.543 44.719 42.059 0.195 0.000 1.223 83 L HN 0.643 8.899 8.230 0.043 0.000 0.421 84 T N 8.990 123.610 114.554 0.110 0.000 2.762 84 T HA 0.344 nan 4.350 nan 0.000 0.303 84 T C -1.908 172.857 174.700 0.108 0.000 0.977 84 T CA 0.384 62.539 62.100 0.091 0.000 0.961 84 T CB -0.279 68.628 68.868 0.066 0.000 0.944 84 T HN 0.710 9.022 8.240 0.121 0.000 0.481 85 L N 8.635 129.929 121.223 0.118 0.000 2.272 85 L HA 0.803 nan 4.340 nan 0.000 0.289 85 L C -2.265 174.676 176.870 0.118 0.000 1.032 85 L CA -1.272 53.651 54.840 0.139 0.000 0.810 85 L CB 2.331 44.492 42.059 0.171 0.000 1.205 85 L HN 0.647 8.945 8.230 0.113 0.000 0.422 86 I N 6.515 127.151 120.570 0.110 0.000 2.404 86 I HA 0.351 nan 4.170 nan 0.000 0.293 86 I C -2.389 173.777 176.117 0.082 0.000 0.992 86 I CA -1.128 60.225 61.300 0.087 0.000 1.149 86 I CB 2.545 40.587 38.000 0.070 0.000 1.315 86 I HN 0.892 9.174 8.210 0.121 0.000 0.446 87 N N 7.866 126.618 118.700 0.086 0.000 2.564 87 N HA 0.509 nan 4.740 nan 0.000 0.248 87 N C -2.753 172.803 175.510 0.077 0.000 0.986 87 N CA -3.325 49.783 53.050 0.097 0.000 0.921 87 N CB 2.003 40.582 38.487 0.153 0.000 1.136 87 N HN 0.617 9.047 8.380 0.084 0.000 0.509 88 P HA -0.053 nan 4.420 nan 0.000 0.267 88 P C 0.569 177.899 177.300 0.050 0.000 1.201 88 P CA 0.252 63.380 63.100 0.047 0.000 0.775 88 P CB 0.689 32.410 31.700 0.036 0.000 0.854 89 E N 1.592 121.816 120.200 0.040 0.000 2.153 89 E HA -0.208 nan 4.350 nan 0.000 0.194 89 E C 0.384 177.005 176.600 0.036 0.000 0.988 89 E CA 2.879 59.301 56.400 0.036 0.000 0.811 89 E CB -0.709 29.008 29.700 0.029 0.000 0.746 89 E HN 0.576 8.958 8.360 0.036 0.000 0.466 90 T N -6.610 107.965 114.554 0.035 0.000 3.007 90 T HA -0.145 nan 4.350 nan 0.000 0.270 90 T C 0.387 175.111 174.700 0.040 0.000 1.107 90 T CA 0.555 62.675 62.100 0.033 0.000 1.118 90 T CB -0.449 68.437 68.868 0.029 0.000 0.889 90 T HN -0.154 8.087 8.240 0.033 0.020 0.506 91 N N 2.684 121.415 118.700 0.052 0.000 2.467 91 N HA 0.042 nan 4.740 nan 0.000 0.262 91 N C -0.186 175.363 175.510 0.066 0.000 1.234 91 N CA 0.061 53.155 53.050 0.074 0.000 0.952 91 N CB 0.934 39.494 38.487 0.121 0.000 1.158 91 N HN -0.470 7.764 8.380 0.053 0.178 0.463 92 T N -3.681 110.913 114.554 0.067 0.000 3.010 92 T HA 0.182 nan 4.350 nan 0.000 0.257 92 T C -0.113 174.598 174.700 0.019 0.000 1.020 92 T CA -0.093 62.030 62.100 0.039 0.000 0.938 92 T CB 1.055 69.943 68.868 0.033 0.000 1.049 92 T HN 0.064 8.788 8.240 0.085 -0.432 0.522 93 L N 0.360 121.585 121.223 0.005 0.000 2.301 93 L HA 0.333 nan 4.340 nan 0.000 0.264 93 L C -1.237 175.447 176.870 -0.311 0.000 1.016 93 L CA -1.557 53.209 54.840 -0.123 0.000 0.821 93 L CB 2.921 44.900 42.059 -0.133 0.000 1.346 93 L HN -0.475 8.040 8.230 0.073 -0.241 0.429 94 M N 0.293 119.717 119.600 -0.292 0.000 2.249 94 M HA 0.081 nan 4.480 nan 0.000 0.351 94 M C -1.480 174.559 176.300 -0.436 0.000 1.180 94 M CA 0.165 55.322 55.300 -0.238 0.000 1.127 94 M CB 0.732 33.267 32.600 -0.107 0.000 1.546 94 M HN -0.199 7.978 8.290 -0.189 0.000 0.461 95 H N 3.944 123.046 119.070 0.053 0.000 2.928 95 H HA 0.656 nan 4.556 nan 0.000 0.371 95 H C -1.912 173.447 175.328 0.052 0.000 1.186 95 H CA -1.086 54.990 56.048 0.046 0.000 1.134 95 H CB 4.424 34.204 29.762 0.030 0.000 1.824 95 H HN 0.702 9.018 8.280 0.060 0.000 0.554 96 N N -0.487 118.335 118.700 0.204 0.000 3.316 96 N HA 0.659 nan 4.740 nan 0.000 0.300 96 N C -1.943 173.698 175.510 0.218 0.000 1.567 96 N CA -1.275 51.873 53.050 0.164 0.000 0.821 96 N CB 3.066 41.605 38.487 0.087 0.000 1.748 96 N HN -0.097 8.414 8.380 0.219 0.000 0.603 97 I N -1.046 119.601 120.570 0.128 0.000 2.656 97 I HA 0.089 nan 4.170 nan 0.000 0.292 97 I C -2.139 173.904 176.117 -0.123 0.000 1.144 97 I CA -1.110 60.200 61.300 0.017 0.000 1.038 97 I CB 3.494 41.408 38.000 -0.144 0.000 1.244 97 I HN 0.138 8.405 8.210 0.095 0.000 0.420 98 D N 7.412 127.638 120.400 -0.290 0.000 2.453 98 D HA 0.274 nan 4.640 nan 0.000 0.238 98 D C -1.542 174.549 176.300 -0.348 0.000 1.088 98 D CA -2.039 51.789 54.000 -0.288 0.000 0.854 98 D CB 1.246 41.804 40.800 -0.402 0.000 1.076 98 D HN 0.593 8.651 8.370 -0.344 0.106 0.533 99 F N 5.198 124.997 119.950 -0.253 0.000 2.390 99 F HA 0.239 nan 4.527 nan 0.000 0.361 99 F C 1.102 176.786 175.800 -0.193 0.000 1.124 99 F CA -0.285 57.536 58.000 -0.297 0.000 1.149 99 F CB 0.687 39.293 39.000 -0.656 0.000 1.160 99 F HN 0.792 9.008 8.300 0.022 0.097 0.501 100 H N 7.850 126.920 119.070 -0.001 0.000 2.489 100 H HA -0.299 nan 4.556 nan 0.000 0.293 100 H C 0.567 175.796 175.328 -0.166 0.000 1.066 100 H CA 2.414 58.483 56.048 0.034 0.000 1.305 100 H CB 0.009 29.909 29.762 0.230 0.000 1.386 100 H HN 0.719 9.071 8.280 0.120 0.000 0.551 101 A N -2.401 120.200 122.820 -0.366 0.000 2.119 101 A HA -0.056 nan 4.320 nan 0.000 0.216 101 A C -0.822 176.361 177.584 -0.667 0.000 1.152 101 A CA 0.503 51.885 52.037 -1.091 0.000 0.708 101 A CB -0.005 18.408 19.000 -0.978 0.000 0.805 101 A HN 0.246 8.295 8.150 -0.107 0.037 0.460 102 A N -1.842 120.556 122.820 -0.705 0.000 2.286 102 A HA 0.188 nan 4.320 nan 0.000 0.286 102 A C -0.587 176.815 177.584 -0.303 0.000 1.097 102 A CA -0.333 51.276 52.037 -0.714 0.000 0.821 102 A CB 0.977 19.294 19.000 -1.137 0.000 1.076 102 A HN -0.655 6.975 8.150 -0.576 0.175 0.490 103 T N 3.348 117.796 114.554 -0.177 0.000 2.809 103 T HA 0.227 nan 4.350 nan 0.000 0.296 103 T C -0.104 174.564 174.700 -0.054 0.000 1.015 103 T CA 0.074 62.120 62.100 -0.090 0.000 0.954 103 T CB -0.021 68.816 68.868 -0.052 0.000 0.950 103 T HN 0.404 8.560 8.240 -0.140 0.000 0.450 104 G N 4.084 112.857 108.800 -0.046 0.000 2.459 104 G HA2 -0.161 nan 3.960 nan 0.000 0.685 104 G HA3 -0.161 nan 3.960 nan 0.000 0.685 104 G C -1.579 173.311 174.900 -0.018 0.000 1.303 104 G CA -0.679 44.409 45.100 -0.021 0.000 0.907 104 G HN -0.251 8.007 8.290 -0.053 0.000 0.632 105 A N -0.548 122.271 122.820 -0.002 0.000 2.462 105 A HA -0.290 nan 4.320 nan 0.000 0.294 105 A C 0.326 177.911 177.584 0.003 0.000 1.461 105 A CA 0.946 52.986 52.037 0.006 0.000 0.765 105 A CB -1.592 17.418 19.000 0.016 0.000 1.071 105 A HN 0.324 8.475 8.150 0.001 0.000 0.401 106 L N -7.259 113.963 121.223 -0.001 0.000 3.678 106 L HA -0.561 nan 4.340 nan 0.000 0.425 106 L C 0.385 177.250 176.870 -0.008 0.000 1.240 106 L CA 0.559 55.401 54.840 0.003 0.000 0.876 106 L CB -2.717 39.352 42.059 0.016 0.000 1.766 106 L HN 0.270 8.499 8.230 -0.001 0.000 0.917 107 G N -4.418 104.364 108.800 -0.031 0.000 2.155 107 G HA2 -0.429 nan 3.960 nan 0.000 0.257 107 G HA3 -0.429 nan 3.960 nan 0.000 0.257 107 G C -0.024 174.848 174.900 -0.047 0.000 0.983 107 G CA 0.433 45.498 45.100 -0.058 0.000 0.676 107 G HN 0.430 8.596 8.290 -0.035 0.103 0.528 108 G N -2.768 106.024 108.800 -0.013 0.000 2.238 108 G HA2 -0.365 nan 3.960 nan 0.000 0.217 108 G HA3 -0.365 nan 3.960 nan 0.000 0.217 108 G C 1.154 176.082 174.900 0.047 0.000 0.996 108 G CA 0.008 45.131 45.100 0.037 0.000 0.632 108 G HN 0.006 8.094 8.290 -0.014 0.194 0.503 109 G N 3.380 112.192 108.800 0.020 0.000 2.469 109 G HA2 -0.344 nan 3.960 nan 0.000 0.219 109 G HA3 -0.344 nan 3.960 nan 0.000 0.219 109 G C 1.173 176.092 174.900 0.033 0.000 1.150 109 G CA 1.942 47.056 45.100 0.024 0.000 0.763 109 G HN -0.375 7.838 8.290 -0.000 0.077 0.561 110 G N -0.240 108.576 108.800 0.027 0.000 2.625 110 G HA2 -0.144 nan 3.960 nan 0.000 0.214 110 G HA3 -0.144 nan 3.960 nan 0.000 0.214 110 G C -0.136 174.783 174.900 0.032 0.000 1.132 110 G CA 0.958 46.074 45.100 0.026 0.000 0.782 110 G HN -0.348 7.955 8.290 0.022 0.000 0.538 111 L N -2.789 118.459 121.223 0.042 0.000 2.766 111 L HA 0.360 nan 4.340 nan 0.000 0.242 111 L C -0.191 176.716 176.870 0.061 0.000 1.136 111 L CA -0.376 54.493 54.840 0.048 0.000 0.933 111 L CB 1.261 43.351 42.059 0.051 0.000 1.241 111 L HN -0.622 7.458 8.230 0.045 0.178 0.522 112 T N -5.952 108.643 114.554 0.069 0.000 3.182 112 T HA 0.188 nan 4.350 nan 0.000 0.277 112 T C 0.061 174.810 174.700 0.083 0.000 1.013 112 T CA -1.344 60.808 62.100 0.087 0.000 0.900 112 T CB 0.694 69.630 68.868 0.114 0.000 1.098 112 T HN -0.796 7.372 8.240 0.063 0.109 0.543 113 E N 2.096 122.331 120.200 0.060 0.000 2.159 113 E HA 0.052 nan 4.350 nan 0.000 0.272 113 E C -0.425 176.205 176.600 0.050 0.000 1.138 113 E CA 0.400 56.829 56.400 0.048 0.000 0.915 113 E CB -0.511 29.204 29.700 0.025 0.000 1.028 113 E HN -0.166 8.224 8.360 0.051 0.000 0.423 114 I N 1.272 121.883 120.570 0.068 0.000 2.509 114 I HA 0.393 nan 4.170 nan 0.000 0.293 114 I C -1.617 174.535 176.117 0.058 0.000 1.020 114 I CA -2.201 59.140 61.300 0.067 0.000 1.088 114 I CB 2.377 40.431 38.000 0.090 0.000 1.267 114 I HN 0.579 8.841 8.210 0.087 0.000 0.430 115 N N 6.354 125.078 118.700 0.041 0.000 2.458 115 N HA 0.434 nan 4.740 nan 0.000 0.271 115 N C -2.621 172.919 175.510 0.050 0.000 1.210 115 N CA -1.775 51.291 53.050 0.027 0.000 0.978 115 N CB 0.254 38.750 38.487 0.014 0.000 1.206 115 N HN 0.018 8.743 8.380 0.038 -0.322 0.536 116 P HA -0.381 nan 4.420 nan 0.000 0.262 116 P C -0.265 177.063 177.300 0.046 0.000 1.182 116 P CA 1.759 64.895 63.100 0.060 0.000 0.761 116 P CB -0.181 31.548 31.700 0.049 0.000 0.795 117 G N 4.528 113.358 108.800 0.049 0.000 2.176 117 G HA2 -0.417 nan 3.960 nan 0.000 0.232 117 G HA3 -0.417 nan 3.960 nan 0.000 0.232 117 G C -0.874 174.051 174.900 0.041 0.000 0.986 117 G CA -0.234 44.889 45.100 0.040 0.000 0.643 117 G HN 0.730 8.859 8.290 0.058 0.196 0.522 118 E N 0.871 121.101 120.200 0.050 0.000 2.249 118 E HA 0.336 nan 4.350 nan 0.000 0.263 118 E C -1.798 174.839 176.600 0.061 0.000 0.950 118 E CA -1.246 55.184 56.400 0.050 0.000 0.827 118 E CB 3.257 32.986 29.700 0.048 0.000 1.220 118 E HN -0.037 8.294 8.360 0.057 0.063 0.411 119 K N -2.460 117.974 120.400 0.057 0.000 2.495 119 K HA 0.755 nan 4.320 nan 0.000 0.268 119 K C -1.363 175.275 176.600 0.063 0.000 1.008 119 K CA -1.830 54.496 56.287 0.065 0.000 0.882 119 K CB 3.213 35.747 32.500 0.057 0.000 1.443 119 K HN 0.081 8.361 8.250 0.050 0.000 0.447 120 T N -0.026 114.572 114.554 0.072 0.000 2.830 120 T HA 0.370 nan 4.350 nan 0.000 0.322 120 T C -2.498 172.247 174.700 0.075 0.000 1.501 120 T CA -0.397 61.745 62.100 0.069 0.000 1.036 120 T CB 3.147 72.062 68.868 0.078 0.000 1.379 120 T HN 0.363 8.651 8.240 0.080 0.000 0.493 121 I N 3.232 123.841 120.570 0.066 0.000 2.439 121 I HA 0.680 nan 4.170 nan 0.000 0.285 121 I C -1.373 174.787 176.117 0.070 0.000 1.021 121 I CA -0.736 60.603 61.300 0.065 0.000 1.091 121 I CB 2.346 40.371 38.000 0.041 0.000 1.242 121 I HN 0.240 8.485 8.210 0.058 0.000 0.439 122 L N 8.180 129.459 121.223 0.093 0.000 2.329 122 L HA 0.480 nan 4.340 nan 0.000 0.279 122 L C -2.500 174.421 176.870 0.085 0.000 1.014 122 L CA -1.540 53.364 54.840 0.107 0.000 0.814 122 L CB 4.014 46.170 42.059 0.162 0.000 1.257 122 L HN 0.624 8.917 8.230 0.106 0.000 0.424 123 R N 4.974 125.524 120.500 0.083 0.000 2.575 123 R HA 0.659 nan 4.340 nan 0.000 0.293 123 R C -1.487 174.881 176.300 0.114 0.000 0.983 123 R CA -0.910 55.211 56.100 0.035 0.000 0.887 123 R CB 2.663 32.977 30.300 0.023 0.000 1.184 123 R HN 0.189 8.515 8.270 0.093 0.000 0.445 124 F N 1.533 121.437 119.950 -0.078 0.000 2.613 124 F HA 0.344 nan 4.527 nan 0.000 0.310 124 F C -2.493 173.200 175.800 -0.179 0.000 1.085 124 F CA -2.346 55.586 58.000 -0.115 0.000 0.945 124 F CB 3.441 42.318 39.000 -0.204 0.000 1.298 124 F HN 0.172 8.191 8.300 -0.468 0.000 0.455 125 K N 1.171 121.498 120.400 -0.121 0.000 2.258 125 K HA 0.181 nan 4.320 nan 0.000 0.284 125 K C 0.023 176.502 176.600 -0.201 0.000 1.051 125 K CA -0.764 55.241 56.287 -0.471 0.000 0.923 125 K CB 0.881 33.096 32.500 -0.474 0.000 1.046 125 K HN 0.275 8.565 8.250 0.066 0.000 0.474 126 A N 8.384 131.013 122.820 -0.317 0.000 3.037 126 A HA 0.304 nan 4.320 nan 0.000 0.272 126 A C 0.263 177.782 177.584 -0.109 0.000 1.723 126 A CA -0.493 51.467 52.037 -0.129 0.000 1.413 126 A CB -1.176 17.733 19.000 -0.152 0.000 1.112 126 A HN 0.635 8.489 8.150 -0.493 0.000 0.606 127 T N -2.509 111.991 114.554 -0.090 0.000 2.995 127 T HA -0.182 nan 4.350 nan 0.000 0.269 127 T C 0.215 174.913 174.700 -0.004 0.000 1.091 127 T CA 1.563 63.628 62.100 -0.058 0.000 1.128 127 T CB 0.009 68.846 68.868 -0.051 0.000 0.891 127 T HN 0.052 8.208 8.240 -0.074 0.039 0.492 128 K N 0.334 120.740 120.400 0.010 0.000 2.345 128 K HA 0.504 nan 4.320 nan 0.000 0.255 128 K C -2.770 173.959 176.600 0.215 0.000 0.934 128 K CA -3.286 53.071 56.287 0.116 0.000 0.801 128 K CB 2.005 34.612 32.500 0.180 0.000 1.137 128 K HN -0.394 7.789 8.250 -0.053 0.036 0.424 129 P HA 0.059 nan 4.420 nan 0.000 0.284 129 P C -1.244 176.053 177.300 -0.005 0.000 1.253 129 P CA -0.938 62.288 63.100 0.211 0.000 0.800 129 P CB 0.846 32.697 31.700 0.252 0.000 0.961 130 G N -0.218 108.406 108.800 -0.293 0.000 2.369 130 G HA2 -0.120 nan 3.960 nan 0.000 0.307 130 G HA3 -0.120 nan 3.960 nan 0.000 0.307 130 G C -2.333 172.109 174.900 -0.764 0.000 1.327 130 G CA -0.049 44.287 45.100 -1.273 0.000 0.963 130 G HN 0.195 8.384 8.290 0.026 0.116 0.590 131 V N -4.594 114.797 119.914 -0.871 0.000 2.509 131 V HA 0.980 nan 4.120 nan 0.000 0.284 131 V C -1.442 174.337 176.094 -0.526 0.000 1.047 131 V CA -2.702 59.354 62.300 -0.406 0.000 0.952 131 V CB 0.064 31.739 31.823 -0.247 0.000 0.988 131 V HN 0.287 7.833 8.190 -1.072 0.000 0.469 132 F N 4.155 124.062 119.950 -0.073 0.000 2.576 132 F HA 0.560 nan 4.527 nan 0.000 0.313 132 F C -0.903 174.880 175.800 -0.028 0.000 1.078 132 F CA -1.556 56.445 58.000 0.003 0.000 0.921 132 F CB 4.197 43.235 39.000 0.064 0.000 1.232 132 F HN 0.640 9.053 8.300 0.188 0.000 0.459 133 V N 0.823 120.807 119.914 0.117 0.000 2.686 133 V HA 0.431 nan 4.120 nan 0.000 0.295 133 V C -1.391 174.537 176.094 -0.277 0.000 1.057 133 V CA -0.394 61.818 62.300 -0.147 0.000 1.012 133 V CB 0.425 32.131 31.823 -0.195 0.000 1.006 133 V HN 0.905 9.234 8.190 0.232 0.000 0.477 134 Y N 2.275 122.380 120.300 -0.326 0.000 2.477 134 Y HA 0.964 nan 4.550 nan 0.000 0.347 134 Y C -2.787 172.908 175.900 -0.342 0.000 0.981 134 Y CA -2.910 54.866 58.100 -0.540 0.000 1.033 134 Y CB 2.207 40.143 38.460 -0.874 0.000 1.245 134 Y HN 0.401 8.239 8.280 -0.558 0.107 0.455 135 H N -2.546 116.464 119.070 -0.101 0.000 3.014 135 H HA 0.533 nan 4.556 nan 0.000 0.337 135 H C -2.061 173.416 175.328 0.247 0.000 1.320 135 H CA -1.829 54.282 56.048 0.106 0.000 1.128 135 H CB 2.445 32.209 29.762 0.004 0.000 1.862 135 H HN 0.388 8.338 8.280 -0.550 0.000 0.536 136 C N 0.887 120.499 119.300 0.520 0.000 2.605 136 C HA 0.220 nan 4.460 nan 0.000 0.404 136 C C -1.201 173.982 174.990 0.321 0.000 1.284 136 C CA -0.756 58.483 59.018 0.369 0.000 2.199 136 C CB 0.192 28.109 27.740 0.295 0.000 2.647 136 C HN 0.086 8.658 8.230 0.570 0.000 0.604 137 A N 6.386 129.300 122.820 0.156 0.000 3.422 137 A HA 0.470 nan 4.320 nan 0.000 0.271 137 A C -3.048 174.536 177.584 -0.001 0.000 1.104 137 A CA -1.605 50.507 52.037 0.124 0.000 0.899 137 A CB 0.481 19.582 19.000 0.170 0.000 1.309 137 A HN 0.647 9.237 8.150 0.114 -0.372 0.580 138 P HA 0.311 nan 4.420 nan 0.000 0.276 138 P C -2.466 174.789 177.300 -0.075 0.000 1.253 138 P CA -1.417 61.582 63.100 -0.168 0.000 0.766 138 P CB -0.291 31.168 31.700 -0.402 0.000 0.845 139 P HA -0.273 nan 4.420 nan 0.000 0.258 139 P C 0.165 177.467 177.300 0.003 0.000 1.172 139 P CA 1.423 64.523 63.100 0.001 0.000 0.762 139 P CB -0.285 31.416 31.700 0.001 0.000 0.764 140 G N 3.505 112.322 108.800 0.028 0.000 2.241 140 G HA2 -0.310 nan 3.960 nan 0.000 0.244 140 G HA3 -0.310 nan 3.960 nan 0.000 0.244 140 G C -0.256 174.693 174.900 0.082 0.000 0.998 140 G CA 0.250 45.373 45.100 0.039 0.000 0.621 140 G HN 0.227 8.540 8.290 0.038 0.000 0.519 141 M N -0.856 118.801 119.600 0.094 0.000 2.625 141 M HA 0.276 nan 4.480 nan 0.000 0.396 141 M C 0.715 177.161 176.300 0.243 0.000 1.174 141 M CA -1.005 54.433 55.300 0.231 0.000 0.898 141 M CB 0.145 32.893 32.600 0.246 0.000 1.450 141 M HN 0.015 8.134 8.290 0.040 0.195 0.522 142 V N 3.649 123.650 119.914 0.146 0.000 2.214 142 V HA -0.283 nan 4.120 nan 0.000 0.247 142 V C -0.197 176.014 176.094 0.194 0.000 1.051 142 V CA 6.365 68.753 62.300 0.146 0.000 1.003 142 V CB -3.144 28.753 31.823 0.123 0.000 0.635 142 V HN 0.138 8.397 8.190 0.115 0.000 0.447 143 P HA -0.179 nan 4.420 nan 0.000 0.216 143 P C 1.013 178.454 177.300 0.235 0.000 1.150 143 P CA 2.964 66.145 63.100 0.136 0.000 0.837 143 P CB -0.317 31.425 31.700 0.071 0.000 0.786 144 W N -0.439 120.949 121.300 0.146 0.000 2.358 144 W HA -0.319 nan 4.660 nan 0.000 0.303 144 W C 1.193 177.837 176.519 0.209 0.000 1.208 144 W CA 3.411 60.867 57.345 0.185 0.000 1.274 144 W CB -0.520 29.130 29.460 0.317 0.000 1.138 144 W HN -0.259 8.194 8.180 0.478 0.014 0.515 145 H N -1.996 117.109 119.070 0.059 0.000 2.357 145 H HA -0.373 nan 4.556 nan 0.000 0.301 145 H C 2.570 177.861 175.328 -0.063 0.000 1.082 145 H CA 4.423 60.411 56.048 -0.100 0.000 1.342 145 H CB 0.521 30.308 29.762 0.041 0.000 1.389 145 H HN -0.560 8.070 8.280 0.584 0.000 0.511 146 V N -0.560 119.436 119.914 0.135 0.000 2.295 146 V HA -0.293 nan 4.120 nan 0.000 0.246 146 V C 2.468 178.562 176.094 0.001 0.000 1.049 146 V CA 4.622 66.951 62.300 0.048 0.000 1.024 146 V CB -0.355 31.448 31.823 -0.033 0.000 0.648 146 V HN -0.364 7.945 8.190 0.198 0.000 0.447 147 V N -7.139 112.799 119.914 0.040 0.000 3.510 147 V HA -0.057 nan 4.120 nan 0.000 0.270 147 V C 0.386 176.545 176.094 0.108 0.000 1.201 147 V CA 1.985 64.335 62.300 0.083 0.000 1.166 147 V CB -1.800 30.172 31.823 0.248 0.000 0.825 147 V HN 0.016 8.250 8.190 0.072 0.000 0.484 148 S N -0.344 115.357 115.700 0.002 0.000 2.572 148 S HA 0.242 nan 4.470 nan 0.000 0.228 148 S C -0.074 174.558 174.600 0.052 0.000 0.963 148 S CA 0.055 58.254 58.200 -0.003 0.000 0.939 148 S CB 0.737 63.717 63.200 -0.367 0.000 0.804 148 S HN -0.657 7.416 8.310 -0.058 0.202 0.480 149 G N -0.133 108.674 108.800 0.012 0.000 2.175 149 G HA2 -0.426 nan 3.960 nan 0.000 0.244 149 G HA3 -0.426 nan 3.960 nan 0.000 0.244 149 G C -0.570 174.323 174.900 -0.011 0.000 0.982 149 G CA 0.429 45.526 45.100 -0.006 0.000 0.641 149 G HN -0.185 7.908 8.290 -0.036 0.176 0.527 150 M N 3.785 123.368 119.600 -0.029 0.000 3.596 150 M HA -0.076 nan 4.480 nan 0.000 0.219 150 M C -2.544 173.906 176.300 0.250 0.000 1.471 150 M CA -0.192 55.105 55.300 -0.005 0.000 1.644 150 M CB -1.466 31.044 32.600 -0.150 0.000 1.083 150 M HN -0.467 7.748 8.290 -0.050 0.045 0.579 151 N N -1.673 117.160 118.700 0.222 0.000 2.961 151 N HA 0.725 nan 4.740 nan 0.000 0.245 151 N C -1.883 173.488 175.510 -0.232 0.000 1.404 151 N CA -0.618 52.459 53.050 0.045 0.000 0.880 151 N CB 3.273 41.752 38.487 -0.014 0.000 1.461 151 N HN -0.169 8.258 8.380 0.165 0.052 0.510 152 G N -2.862 105.454 108.800 -0.807 0.000 2.677 152 G HA2 0.504 nan 3.960 nan 0.000 0.283 152 G HA3 0.504 nan 3.960 nan 0.000 0.283 152 G C -3.190 171.183 174.900 -0.879 0.000 1.221 152 G CA -0.299 44.307 45.100 -0.824 0.000 0.851 152 G HN 0.753 8.475 8.290 -0.947 0.000 0.504 153 A N -2.214 120.185 122.820 -0.701 0.000 2.610 153 A HA 1.023 nan 4.320 nan 0.000 0.291 153 A C -2.466 175.067 177.584 -0.085 0.000 1.086 153 A CA -0.661 51.176 52.037 -0.333 0.000 0.677 153 A CB 3.247 22.027 19.000 -0.367 0.000 1.278 153 A HN -0.045 7.770 8.150 -0.558 0.000 0.414 154 I N -5.863 114.743 120.570 0.059 0.000 3.002 154 I HA 1.013 nan 4.170 nan 0.000 0.310 154 I C -2.394 173.743 176.117 0.034 0.000 1.087 154 I CA -2.415 58.922 61.300 0.062 0.000 1.017 154 I CB 4.436 42.550 38.000 0.191 0.000 1.226 154 I HN 0.800 8.968 8.210 0.106 0.106 0.443 155 M N 2.487 122.080 119.600 -0.012 0.000 2.142 155 M HA 0.515 nan 4.480 nan 0.000 0.299 155 M C -2.274 174.040 176.300 0.024 0.000 0.960 155 M CA -1.258 54.041 55.300 -0.003 0.000 0.920 155 M CB 3.329 35.881 32.600 -0.079 0.000 1.541 155 M HN 0.638 8.902 8.290 -0.043 0.000 0.429 156 V N 7.484 127.468 119.914 0.117 0.000 2.270 156 V HA 0.457 nan 4.120 nan 0.000 0.263 156 V C -0.721 175.460 176.094 0.144 0.000 1.066 156 V CA -1.054 61.306 62.300 0.098 0.000 0.857 156 V CB -1.125 30.796 31.823 0.163 0.000 1.099 156 V HN 1.047 9.236 8.190 0.168 0.102 0.476 157 L N 7.976 129.181 121.223 -0.029 0.000 2.426 157 L HA 0.241 nan 4.340 nan 0.000 0.271 157 L C -1.903 175.012 176.870 0.075 0.000 1.169 157 L CA -1.980 52.844 54.840 -0.026 0.000 0.836 157 L CB 0.375 42.245 42.059 -0.315 0.000 1.112 157 L HN 0.578 8.682 8.230 -0.211 0.000 0.465 158 P HA 0.036 nan 4.420 nan 0.000 0.269 158 P C 0.216 177.658 177.300 0.236 0.000 1.215 158 P CA -0.120 63.073 63.100 0.156 0.000 0.780 158 P CB 0.315 32.079 31.700 0.107 0.000 0.898 159 R N 0.997 121.616 120.500 0.199 0.000 2.241 159 R HA -0.316 nan 4.340 nan 0.000 0.224 159 R C 0.734 177.092 176.300 0.096 0.000 1.101 159 R CA 3.656 59.848 56.100 0.154 0.000 0.995 159 R CB -0.276 30.062 30.300 0.064 0.000 0.870 159 R HN 0.665 9.024 8.270 0.149 0.000 0.463 160 E N -3.461 116.812 120.200 0.121 0.000 2.496 160 E HA 0.086 nan 4.350 nan 0.000 0.200 160 E C 0.037 176.723 176.600 0.143 0.000 1.016 160 E CA -1.255 55.224 56.400 0.132 0.000 0.962 160 E CB -1.078 28.716 29.700 0.157 0.000 1.071 160 E HN -0.168 8.215 8.360 0.134 0.058 0.457 161 G N -0.345 108.504 108.800 0.082 0.000 2.741 161 G HA2 -0.378 nan 3.960 nan 0.000 0.222 161 G HA3 -0.378 nan 3.960 nan 0.000 0.222 161 G C -1.334 173.469 174.900 -0.162 0.000 1.364 161 G CA -0.312 44.753 45.100 -0.058 0.000 0.866 161 G HN -0.228 7.983 8.290 0.143 0.165 0.555 162 L N 0.274 121.297 121.223 -0.334 0.000 2.421 162 L HA 0.153 nan 4.340 nan 0.000 0.263 162 L C -0.340 176.244 176.870 -0.476 0.000 1.122 162 L CA -0.127 54.472 54.840 -0.401 0.000 0.804 162 L CB 0.827 42.630 42.059 -0.426 0.000 1.150 162 L HN 0.328 8.372 8.230 -0.309 0.000 0.457 163 H N -1.144 117.858 119.070 -0.113 0.000 3.046 163 H HA 0.430 nan 4.556 nan 0.000 0.361 163 H C -1.701 173.608 175.328 -0.031 0.000 1.235 163 H CA -1.469 54.523 56.048 -0.094 0.000 1.146 163 H CB 4.423 34.153 29.762 -0.054 0.000 1.859 163 H HN -0.218 8.082 8.280 0.032 0.000 0.548 164 D N 0.361 120.726 120.400 -0.058 0.000 2.398 164 D HA 0.037 nan 4.640 nan 0.000 0.264 164 D C 1.928 178.253 176.300 0.040 0.000 1.263 164 D CA -1.286 52.641 54.000 -0.122 0.000 1.037 164 D CB 0.819 41.459 40.800 -0.268 0.000 1.101 164 D HN 0.390 8.695 8.370 -0.107 0.000 0.551 165 G N -3.873 104.946 108.800 0.032 0.000 2.625 165 G HA2 -0.225 nan 3.960 nan 0.000 0.214 165 G HA3 -0.225 nan 3.960 nan 0.000 0.214 165 G C 0.227 175.149 174.900 0.037 0.000 1.132 165 G CA 1.690 46.821 45.100 0.050 0.000 0.782 165 G HN 0.473 8.773 8.290 0.017 0.000 0.538 166 K N -1.044 119.373 120.400 0.028 0.000 2.414 166 K HA 0.149 nan 4.320 nan 0.000 0.204 166 K C 0.070 176.676 176.600 0.010 0.000 1.026 166 K CA -1.359 54.938 56.287 0.017 0.000 1.108 166 K CB 0.042 32.551 32.500 0.016 0.000 0.855 166 K HN -0.512 7.933 8.250 0.025 -0.179 0.517 167 G N -0.284 108.527 108.800 0.019 0.000 2.225 167 G HA2 -0.479 nan 3.960 nan 0.000 0.254 167 G HA3 -0.479 nan 3.960 nan 0.000 0.254 167 G C -0.699 174.266 174.900 0.108 0.000 0.988 167 G CA 0.181 45.280 45.100 -0.001 0.000 0.625 167 G HN -0.263 7.993 8.290 0.037 0.056 0.527 168 K N 2.043 122.482 120.400 0.064 0.000 2.412 168 K HA -0.039 nan 4.320 nan 0.000 0.281 168 K C -0.781 175.822 176.600 0.004 0.000 1.027 168 K CA -0.141 56.167 56.287 0.036 0.000 0.989 168 K CB 1.028 33.511 32.500 -0.030 0.000 0.935 168 K HN -0.407 7.945 8.250 0.027 -0.087 0.475 169 A N 4.779 127.578 122.820 -0.035 0.000 2.498 169 A HA 0.084 nan 4.320 nan 0.000 0.239 169 A C -0.500 176.864 177.584 -0.366 0.000 1.068 169 A CA 0.500 52.329 52.037 -0.346 0.000 0.766 169 A CB 0.377 19.202 19.000 -0.292 0.000 1.003 169 A HN 0.301 8.462 8.150 0.019 0.000 0.497 170 L N 3.857 124.798 121.223 -0.470 0.000 2.401 170 L HA 0.141 nan 4.340 nan 0.000 0.263 170 L C -1.132 175.593 176.870 -0.242 0.000 1.004 170 L CA -0.749 53.775 54.840 -0.525 0.000 0.881 170 L CB 0.783 42.352 42.059 -0.817 0.000 1.219 170 L HN -0.069 7.716 8.230 -0.568 0.104 0.441 171 T N 5.804 120.315 114.554 -0.070 0.000 2.753 171 T HA 0.329 nan 4.350 nan 0.000 0.297 171 T C -0.617 174.199 174.700 0.194 0.000 0.981 171 T CA -0.860 61.210 62.100 -0.050 0.000 0.956 171 T CB 0.006 68.803 68.868 -0.118 0.000 0.936 171 T HN 0.173 8.369 8.240 -0.072 0.000 0.463 172 Y N 3.529 124.002 120.300 0.289 0.000 2.304 172 Y HA 0.037 nan 4.550 nan 0.000 0.327 172 Y C -0.905 174.996 175.900 0.003 0.000 1.209 172 Y CA -1.849 56.298 58.100 0.077 0.000 1.299 172 Y CB 0.803 39.243 38.460 -0.034 0.000 1.249 172 Y HN -0.045 8.222 8.280 -0.405 -0.229 0.519 173 D N 2.387 122.869 120.400 0.137 0.000 2.183 173 D HA 0.004 nan 4.640 nan 0.000 0.205 173 D C -0.056 176.316 176.300 0.121 0.000 0.962 173 D CA 2.386 56.433 54.000 0.078 0.000 0.849 173 D CB 0.925 41.751 40.800 0.043 0.000 0.978 173 D HN 0.558 8.860 8.370 0.081 0.116 0.488 174 K N -2.404 118.078 120.400 0.138 0.000 2.444 174 K HA 0.417 nan 4.320 nan 0.000 0.252 174 K C -2.106 174.457 176.600 -0.062 0.000 0.993 174 K CA -1.411 54.891 56.287 0.026 0.000 0.847 174 K CB 4.829 37.292 32.500 -0.062 0.000 1.340 174 K HN -0.373 7.951 8.250 0.123 0.000 0.446 175 I N -0.392 120.033 120.570 -0.241 0.000 2.644 175 I HA 0.577 nan 4.170 nan 0.000 0.291 175 I C -2.658 173.257 176.117 -0.337 0.000 1.180 175 I CA -0.845 60.263 61.300 -0.319 0.000 1.040 175 I CB 2.546 40.301 38.000 -0.408 0.000 1.255 175 I HN -0.051 7.984 8.210 -0.293 0.000 0.422 176 Y N 4.452 124.716 120.300 -0.060 0.000 2.499 176 Y HA 0.428 nan 4.550 nan 0.000 0.347 176 Y C -2.306 173.571 175.900 -0.038 0.000 0.987 176 Y CA -2.162 55.883 58.100 -0.092 0.000 1.044 176 Y CB 4.268 42.631 38.460 -0.162 0.000 1.245 176 Y HN 0.390 8.695 8.280 0.041 0.000 0.461 177 Y N 2.801 123.091 120.300 -0.016 0.000 2.388 177 Y HA 0.482 nan 4.550 nan 0.000 0.328 177 Y C -1.719 174.075 175.900 -0.178 0.000 0.963 177 Y CA -2.192 55.857 58.100 -0.084 0.000 1.240 177 Y CB 0.774 39.197 38.460 -0.062 0.000 1.118 177 Y HN 0.463 8.703 8.280 0.149 0.129 0.484 178 V N 10.072 129.669 119.914 -0.528 0.000 2.334 178 V HA 0.183 nan 4.120 nan 0.000 0.267 178 V C -1.217 174.269 176.094 -1.013 0.000 1.040 178 V CA -1.239 60.567 62.300 -0.823 0.000 0.866 178 V CB -0.151 31.160 31.823 -0.853 0.000 1.019 178 V HN 0.915 8.880 8.190 -0.212 0.098 0.468 179 G N 7.041 115.227 108.800 -1.023 0.000 2.319 179 G HA2 0.331 nan 3.960 nan 0.000 0.308 179 G HA3 0.331 nan 3.960 nan 0.000 0.308 179 G C -2.537 172.171 174.900 -0.321 0.000 1.117 179 G CA -1.273 43.432 45.100 -0.657 0.000 0.903 179 G HN 0.182 7.888 8.290 -0.973 0.000 0.436 180 E N 5.732 125.837 120.200 -0.157 0.000 2.197 180 E HA 0.315 nan 4.350 nan 0.000 0.281 180 E C -1.842 174.721 176.600 -0.061 0.000 0.995 180 E CA -1.212 55.232 56.400 0.073 0.000 0.808 180 E CB 1.952 31.844 29.700 0.321 0.000 1.093 180 E HN 0.079 8.359 8.360 -0.134 0.000 0.394 181 Q N 7.450 127.152 119.800 -0.163 0.000 2.330 181 Q HA 0.266 nan 4.340 nan 0.000 0.269 181 Q C -1.892 173.814 176.000 -0.490 0.000 1.022 181 Q CA -2.007 53.555 55.803 -0.401 0.000 0.796 181 Q CB 3.303 31.645 28.738 -0.660 0.000 1.271 181 Q HN 0.960 9.055 8.270 -0.113 0.108 0.450 182 D N 4.910 125.069 120.400 -0.402 0.000 2.317 182 D HA 0.287 nan 4.640 nan 0.000 0.234 182 D C -1.035 175.012 176.300 -0.422 0.000 1.112 182 D CA -1.115 52.682 54.000 -0.339 0.000 0.840 182 D CB -0.050 40.659 40.800 -0.151 0.000 1.078 182 D HN 0.123 8.302 8.370 -0.318 0.000 0.486 183 F N 2.446 122.231 119.950 -0.276 0.000 2.425 183 F HA 0.257 nan 4.527 nan 0.000 0.331 183 F C -1.292 174.257 175.800 -0.418 0.000 1.085 183 F CA -1.022 56.853 58.000 -0.208 0.000 1.028 183 F CB 3.540 42.430 39.000 -0.182 0.000 1.177 183 F HN 0.619 8.694 8.300 -0.196 0.107 0.487 184 Y N 1.760 122.230 120.300 0.283 0.000 2.863 184 Y HA 0.194 nan 4.550 nan 0.000 0.348 184 Y C -0.773 175.238 175.900 0.187 0.000 1.028 184 Y CA -1.047 57.174 58.100 0.202 0.000 1.213 184 Y CB -0.649 37.902 38.460 0.153 0.000 1.120 184 Y HN 0.356 8.957 8.280 0.535 0.000 0.598 185 V N 5.288 125.348 119.914 0.243 0.000 2.406 185 V HA 0.188 nan 4.120 nan 0.000 0.272 185 V C -1.138 175.174 176.094 0.364 0.000 1.043 185 V CA -3.288 59.139 62.300 0.212 0.000 0.915 185 V CB -0.250 31.535 31.823 -0.063 0.000 0.988 185 V HN -0.014 8.308 8.190 0.220 0.000 0.466 186 P HA 0.121 nan 4.420 nan 0.000 0.269 186 P C -1.553 175.933 177.300 0.311 0.000 1.215 186 P CA -0.076 63.209 63.100 0.309 0.000 0.780 186 P CB 0.745 32.647 31.700 0.337 0.000 0.898 187 R N -0.833 119.774 120.500 0.178 0.000 2.854 187 R HA 0.603 nan 4.340 nan 0.000 0.271 187 R C -0.849 175.468 176.300 0.028 0.000 0.994 187 R CA -1.314 54.819 56.100 0.055 0.000 0.945 187 R CB 3.279 33.534 30.300 -0.074 0.000 1.194 187 R HN -0.017 8.344 8.270 0.152 0.000 0.476 188 D N 0.852 121.243 120.400 -0.015 0.000 2.478 188 D HA 0.072 nan 4.640 nan 0.000 0.269 188 D C 1.379 177.664 176.300 -0.025 0.000 1.232 188 D CA -1.506 52.485 54.000 -0.015 0.000 1.059 188 D CB 0.585 41.367 40.800 -0.029 0.000 1.104 188 D HN 0.620 8.857 8.370 -0.042 0.107 0.566 189 E N -2.522 117.667 120.200 -0.019 0.000 2.401 189 E HA -0.247 nan 4.350 nan 0.000 0.199 189 E C 0.148 176.728 176.600 -0.032 0.000 1.023 189 E CA 2.292 58.680 56.400 -0.021 0.000 0.859 189 E CB -0.469 29.223 29.700 -0.014 0.000 0.780 189 E HN 0.390 8.741 8.360 -0.015 0.000 0.523 190 N N -3.178 115.496 118.700 -0.043 0.000 2.230 190 N HA 0.029 nan 4.740 nan 0.000 0.202 190 N C 0.388 175.852 175.510 -0.078 0.000 1.119 190 N CA -0.070 52.949 53.050 -0.051 0.000 0.851 190 N CB 0.766 39.226 38.487 -0.045 0.000 0.990 190 N HN -0.554 7.954 8.380 -0.043 -0.153 0.497 191 G N -0.421 108.321 108.800 -0.097 0.000 2.184 191 G HA2 -0.479 nan 3.960 nan 0.000 0.264 191 G HA3 -0.479 nan 3.960 nan 0.000 0.264 191 G C -0.946 173.799 174.900 -0.259 0.000 0.975 191 G CA 0.439 45.444 45.100 -0.158 0.000 0.642 191 G HN 0.064 8.145 8.290 -0.077 0.163 0.536 192 K N 1.220 121.510 120.400 -0.184 0.000 2.249 192 K HA 0.098 nan 4.320 nan 0.000 0.280 192 K C -0.336 176.170 176.600 -0.157 0.000 1.033 192 K CA -1.499 54.680 56.287 -0.180 0.000 0.946 192 K CB 1.177 33.630 32.500 -0.078 0.000 1.005 192 K HN -0.540 7.771 8.250 -0.123 -0.134 0.469 193 Y N 3.043 123.352 120.300 0.017 0.000 2.511 193 Y HA -0.105 nan 4.550 nan 0.000 0.332 193 Y C 0.314 176.208 175.900 -0.010 0.000 1.177 193 Y CA 1.138 59.257 58.100 0.032 0.000 1.422 193 Y CB 0.630 39.124 38.460 0.057 0.000 1.271 193 Y HN 0.160 8.360 8.280 -0.134 0.000 0.550 194 K N 4.642 125.135 120.400 0.155 0.000 2.144 194 K HA 0.078 nan 4.320 nan 0.000 0.270 194 K C -0.684 175.834 176.600 -0.136 0.000 1.005 194 K CA -0.502 55.745 56.287 -0.066 0.000 0.932 194 K CB 0.958 33.355 32.500 -0.173 0.000 1.021 194 K HN 0.399 8.698 8.250 0.255 0.105 0.462 195 K N 1.093 121.319 120.400 -0.291 0.000 2.259 195 K HA 0.300 nan 4.320 nan 0.000 0.249 195 K C -0.709 175.675 176.600 -0.361 0.000 0.942 195 K CA -0.837 55.349 56.287 -0.169 0.000 0.816 195 K CB 2.100 34.557 32.500 -0.072 0.000 1.155 195 K HN 0.119 8.181 8.250 -0.312 0.000 0.428 196 Y N 0.821 121.233 120.300 0.187 0.000 2.499 196 Y HA 0.219 nan 4.550 nan 0.000 0.347 196 Y C 0.821 176.867 175.900 0.242 0.000 0.987 196 Y CA -1.131 57.080 58.100 0.184 0.000 1.044 196 Y CB 2.756 41.304 38.460 0.147 0.000 1.245 196 Y HN 0.349 8.855 8.280 0.378 0.000 0.461 197 E N 3.003 123.355 120.200 0.252 0.000 2.028 197 E HA -0.264 nan 4.350 nan 0.000 0.191 197 E C -0.213 176.454 176.600 0.111 0.000 0.988 197 E CA 2.659 59.161 56.400 0.170 0.000 0.799 197 E CB 0.634 30.394 29.700 0.100 0.000 0.755 197 E HN 0.618 9.113 8.360 0.225 0.000 0.447 198 A N -3.513 119.296 122.820 -0.019 0.000 2.356 198 A HA 0.507 nan 4.320 nan 0.000 0.323 198 A C -1.826 175.492 177.584 -0.444 0.000 1.119 198 A CA -3.197 48.724 52.037 -0.192 0.000 0.790 198 A CB 0.587 19.552 19.000 -0.058 0.000 1.273 198 A HN -0.714 7.705 8.150 0.052 -0.238 0.452 199 P HA -0.179 nan 4.420 nan 0.000 0.218 199 P C 1.246 178.570 177.300 0.040 0.000 1.148 199 P CA 2.083 64.986 63.100 -0.328 0.000 0.822 199 P CB 0.225 31.865 31.700 -0.100 0.000 0.784 200 G N -1.516 107.301 108.800 0.029 0.000 2.442 200 G HA2 -0.312 nan 3.960 nan 0.000 0.219 200 G HA3 -0.312 nan 3.960 nan 0.000 0.219 200 G C 1.010 175.881 174.900 -0.048 0.000 1.141 200 G CA 1.777 46.889 45.100 0.021 0.000 0.763 200 G HN 0.458 8.716 8.290 -0.023 0.018 0.554 201 D N 1.553 121.919 120.400 -0.058 0.000 2.263 201 D HA -0.181 nan 4.640 nan 0.000 0.208 201 D C 0.617 176.743 176.300 -0.289 0.000 0.971 201 D CA 2.214 56.194 54.000 -0.033 0.000 0.867 201 D CB -0.705 40.183 40.800 0.146 0.000 0.929 201 D HN -0.522 7.706 8.370 -0.055 0.109 0.492 202 A N -2.410 120.090 122.820 -0.533 0.000 2.030 202 A HA -0.004 nan 4.320 nan 0.000 0.215 202 A C 1.364 178.741 177.584 -0.346 0.000 1.164 202 A CA 1.422 52.901 52.037 -0.930 0.000 0.697 202 A CB -0.035 18.532 19.000 -0.722 0.000 0.827 202 A HN -0.341 7.462 8.150 -0.287 0.175 0.457 203 Y N 0.821 120.904 120.300 -0.361 0.000 2.002 203 Y HA -0.647 nan 4.550 nan 0.000 0.268 203 Y C 1.167 176.812 175.900 -0.425 0.000 1.177 203 Y CA 4.498 62.217 58.100 -0.634 0.000 1.111 203 Y CB 0.112 38.022 38.460 -0.916 0.000 0.952 203 Y HN -0.597 7.533 8.280 -0.078 0.103 0.491 204 E N -3.228 116.800 120.200 -0.286 0.000 2.049 204 E HA -0.464 nan 4.350 nan 0.000 0.198 204 E C 2.498 178.962 176.600 -0.228 0.000 1.007 204 E CA 3.504 59.749 56.400 -0.258 0.000 0.809 204 E CB -0.965 28.691 29.700 -0.073 0.000 0.749 204 E HN 0.326 8.634 8.360 -0.086 0.000 0.450 205 D N -1.688 118.634 120.400 -0.129 0.000 2.117 205 D HA -0.230 nan 4.640 nan 0.000 0.197 205 D C 2.518 178.795 176.300 -0.038 0.000 0.987 205 D CA 2.933 56.916 54.000 -0.028 0.000 0.829 205 D CB -0.436 40.427 40.800 0.105 0.000 0.961 205 D HN 0.129 8.423 8.370 -0.127 0.000 0.460 206 T N 3.569 118.071 114.554 -0.086 0.000 2.746 206 T HA -0.238 nan 4.350 nan 0.000 0.267 206 T C 2.163 176.807 174.700 -0.093 0.000 1.039 206 T CA 4.602 66.701 62.100 -0.001 0.000 1.142 206 T CB -0.256 68.671 68.868 0.099 0.000 0.866 206 T HN 0.024 8.169 8.240 -0.158 0.000 0.444 207 V N 1.955 121.680 119.914 -0.316 0.000 2.392 207 V HA -0.508 nan 4.120 nan 0.000 0.249 207 V C 1.615 177.598 176.094 -0.186 0.000 1.059 207 V CA 4.701 66.793 62.300 -0.346 0.000 1.051 207 V CB -1.189 30.290 31.823 -0.574 0.000 0.658 207 V HN 0.315 8.225 8.190 -0.466 0.000 0.455 208 K N -0.980 119.342 120.400 -0.130 0.000 2.026 208 K HA -0.382 nan 4.320 nan 0.000 0.208 208 K C 2.212 178.807 176.600 -0.009 0.000 1.048 208 K CA 3.351 59.603 56.287 -0.057 0.000 0.929 208 K CB -0.381 32.103 32.500 -0.026 0.000 0.713 208 K HN -0.614 7.446 8.250 -0.152 0.098 0.439 209 V N -1.039 118.899 119.914 0.039 0.000 2.358 209 V HA -0.330 nan 4.120 nan 0.000 0.246 209 V C 2.576 178.736 176.094 0.111 0.000 1.047 209 V CA 3.663 66.044 62.300 0.135 0.000 1.035 209 V CB -0.582 31.389 31.823 0.246 0.000 0.658 209 V HN -0.596 7.537 8.190 0.031 0.075 0.452 210 M N -0.767 118.782 119.600 -0.085 0.000 2.144 210 M HA -0.477 nan 4.480 nan 0.000 0.260 210 M C 2.504 178.661 176.300 -0.239 0.000 1.067 210 M CA 4.335 59.360 55.300 -0.459 0.000 1.095 210 M CB -0.472 31.859 32.600 -0.449 0.000 1.365 210 M HN 0.255 8.509 8.290 -0.061 0.000 0.406 211 R N -2.532 117.897 120.500 -0.118 0.000 2.241 211 R HA -0.221 nan 4.340 nan 0.000 0.224 211 R C 1.522 177.814 176.300 -0.013 0.000 1.101 211 R CA 2.536 58.597 56.100 -0.065 0.000 0.995 211 R CB -0.338 29.931 30.300 -0.053 0.000 0.870 211 R HN -0.103 8.092 8.270 -0.109 0.010 0.463 212 T N -5.427 109.143 114.554 0.027 0.000 3.085 212 T HA -0.064 nan 4.350 nan 0.000 0.263 212 T C 0.840 175.594 174.700 0.089 0.000 1.127 212 T CA 0.198 62.336 62.100 0.064 0.000 1.103 212 T CB 0.218 69.142 68.868 0.094 0.000 0.921 212 T HN -0.265 7.822 8.240 0.034 0.173 0.510 213 L N -2.606 118.680 121.223 0.105 0.000 4.040 213 L HA -0.409 nan 4.340 nan 0.000 0.410 213 L C -1.391 175.615 176.870 0.226 0.000 1.187 213 L CA 0.403 55.332 54.840 0.148 0.000 0.956 213 L CB -2.157 39.950 42.059 0.080 0.000 2.022 213 L HN -0.302 7.788 8.230 0.055 0.173 0.897 214 T N 0.940 115.665 114.554 0.285 0.000 2.991 214 T HA 0.403 nan 4.350 nan 0.000 0.347 214 T C -2.246 172.531 174.700 0.127 0.000 1.122 214 T CA -1.904 60.300 62.100 0.174 0.000 1.062 214 T CB 1.056 69.988 68.868 0.106 0.000 1.043 214 T HN -0.638 7.758 8.240 0.321 0.037 0.491 215 P HA 0.156 nan 4.420 nan 0.000 0.271 215 P C -0.290 176.878 177.300 -0.220 0.000 1.216 215 P CA -0.360 62.395 63.100 -0.575 0.000 0.776 215 P CB 0.827 32.160 31.700 -0.612 0.000 0.881 216 T N -2.536 111.940 114.554 -0.130 0.000 3.014 216 T HA -0.072 nan 4.350 nan 0.000 0.263 216 T C 0.128 174.688 174.700 -0.234 0.000 1.078 216 T CA 1.048 63.136 62.100 -0.021 0.000 1.135 216 T CB 0.447 69.447 68.868 0.220 0.000 0.895 216 T HN 0.349 8.473 8.240 -0.193 0.000 0.480 217 H N -1.639 117.357 119.070 -0.123 0.000 2.894 217 H HA 0.328 nan 4.556 nan 0.000 0.367 217 H C -2.237 173.011 175.328 -0.133 0.000 1.144 217 H CA -0.855 55.139 56.048 -0.090 0.000 1.180 217 H CB 3.607 33.360 29.762 -0.016 0.000 1.758 217 H HN -0.648 7.622 8.280 0.035 0.031 0.541 218 V N 3.937 123.812 119.914 -0.065 0.000 2.398 218 V HA 0.524 nan 4.120 nan 0.000 0.282 218 V C -1.405 174.547 176.094 -0.237 0.000 1.014 218 V CA -0.555 61.643 62.300 -0.169 0.000 0.838 218 V CB 0.368 32.074 31.823 -0.194 0.000 1.018 218 V HN 0.133 8.154 8.190 -0.083 0.118 0.432 219 V N 1.102 120.899 119.914 -0.196 0.000 3.046 219 V HA 0.754 nan 4.120 nan 0.000 0.316 219 V C -1.628 174.387 176.094 -0.133 0.000 1.104 219 V CA -3.335 58.829 62.300 -0.227 0.000 1.006 219 V CB 3.564 35.368 31.823 -0.031 0.000 1.058 219 V HN 0.623 8.706 8.190 -0.179 0.000 0.440 220 F N 0.494 120.363 119.950 -0.135 0.000 2.443 220 F HA 0.519 nan 4.527 nan 0.000 0.335 220 F C 0.621 176.316 175.800 -0.175 0.000 1.104 220 F CA -3.492 54.397 58.000 -0.186 0.000 1.013 220 F CB 1.262 40.151 39.000 -0.184 0.000 1.136 220 F HN 0.073 8.244 8.300 -0.215 0.000 0.470 221 N N 4.238 122.928 118.700 -0.016 0.000 2.725 221 N HA -0.436 nan 4.740 nan 0.000 0.251 221 N C 0.030 175.532 175.510 -0.014 0.000 1.031 221 N CA 0.920 53.926 53.050 -0.073 0.000 0.720 221 N CB -0.509 37.916 38.487 -0.105 0.000 0.930 221 N HN 0.581 8.918 8.380 -0.071 0.000 0.543 222 G N -4.679 104.135 108.800 0.023 0.000 2.234 222 G HA2 -0.350 nan 3.960 nan 0.000 0.260 222 G HA3 -0.350 nan 3.960 nan 0.000 0.260 222 G C -1.644 173.319 174.900 0.105 0.000 0.987 222 G CA 0.546 45.705 45.100 0.098 0.000 0.625 222 G HN 0.570 8.860 8.290 -0.001 0.000 0.532 223 A N -2.479 120.367 122.820 0.042 0.000 2.601 223 A HA 0.175 nan 4.320 nan 0.000 0.291 223 A C -1.417 176.149 177.584 -0.030 0.000 1.075 223 A CA -0.762 51.276 52.037 0.001 0.000 0.671 223 A CB 2.311 21.290 19.000 -0.036 0.000 1.277 223 A HN -0.813 7.282 8.150 0.022 0.068 0.417 224 V N -0.425 119.468 119.914 -0.035 0.000 2.540 224 V HA -0.286 nan 4.120 nan 0.000 0.297 224 V C 1.193 177.243 176.094 -0.073 0.000 1.024 224 V CA 2.033 64.294 62.300 -0.065 0.000 1.105 224 V CB -1.204 30.604 31.823 -0.026 0.000 0.938 224 V HN 0.355 8.531 8.190 -0.023 0.000 0.482 225 G N 6.460 115.192 108.800 -0.113 0.000 2.166 225 G HA2 -0.439 nan 3.960 nan 0.000 0.260 225 G HA3 -0.439 nan 3.960 nan 0.000 0.260 225 G C 0.437 175.286 174.900 -0.085 0.000 0.986 225 G CA 0.450 45.483 45.100 -0.112 0.000 0.683 225 G HN 0.701 8.896 8.290 -0.159 0.000 0.527 226 A N 1.050 123.830 122.820 -0.066 0.000 1.978 226 A HA -0.207 nan 4.320 nan 0.000 0.220 226 A C 0.012 177.554 177.584 -0.070 0.000 1.170 226 A CA 2.743 54.750 52.037 -0.050 0.000 0.636 226 A CB -0.156 18.824 19.000 -0.034 0.000 0.810 226 A HN -0.204 7.761 8.150 -0.067 0.145 0.448 227 L N -3.346 117.821 121.223 -0.093 0.000 3.108 227 L HA 0.309 nan 4.340 nan 0.000 0.251 227 L C -1.150 175.624 176.870 -0.160 0.000 1.315 227 L CA -1.649 53.102 54.840 -0.148 0.000 1.048 227 L CB -0.970 40.975 42.059 -0.190 0.000 1.432 227 L HN -0.131 8.027 8.230 -0.078 0.025 0.543 228 T N -6.355 108.128 114.554 -0.117 0.000 2.742 228 T HA 0.609 nan 4.350 nan 0.000 0.282 228 T C 0.592 175.315 174.700 0.038 0.000 1.025 228 T CA -2.463 59.600 62.100 -0.061 0.000 1.020 228 T CB 3.402 72.162 68.868 -0.181 0.000 1.317 228 T HN -0.466 7.655 8.240 -0.089 0.066 0.538 229 G N 1.415 110.293 108.800 0.130 0.000 2.611 229 G HA2 -0.495 nan 3.960 nan 0.000 0.301 229 G HA3 -0.495 nan 3.960 nan 0.000 0.301 229 G C 0.149 175.086 174.900 0.062 0.000 1.233 229 G CA 1.787 46.941 45.100 0.090 0.000 0.993 229 G HN 0.286 8.732 8.290 0.259 0.000 0.553 230 D N 3.289 123.717 120.400 0.047 0.000 2.350 230 D HA -0.123 nan 4.640 nan 0.000 0.216 230 D C 0.678 177.005 176.300 0.045 0.000 0.968 230 D CA 1.762 55.789 54.000 0.045 0.000 0.894 230 D CB -0.841 39.983 40.800 0.041 0.000 0.909 230 D HN 0.527 8.923 8.370 0.043 0.000 0.520 231 K N -1.194 119.221 120.400 0.026 0.000 2.374 231 K HA 0.076 nan 4.320 nan 0.000 0.196 231 K C -0.077 176.485 176.600 -0.062 0.000 1.023 231 K CA -0.697 55.595 56.287 0.008 0.000 1.103 231 K CB 0.389 32.886 32.500 -0.006 0.000 0.848 231 K HN -0.457 7.742 8.250 0.022 0.064 0.528 232 A N -0.089 122.703 122.820 -0.047 0.000 2.445 232 A HA 0.033 nan 4.320 nan 0.000 0.242 232 A C 0.160 177.599 177.584 -0.242 0.000 1.075 232 A CA 0.291 52.259 52.037 -0.114 0.000 0.777 232 A CB 0.724 19.737 19.000 0.021 0.000 1.013 232 A HN -0.429 7.541 8.150 0.004 0.183 0.493 233 M N 1.357 120.612 119.600 -0.576 0.000 2.226 233 M HA 0.042 nan 4.480 nan 0.000 0.324 233 M C 0.061 176.132 176.300 -0.382 0.000 1.112 233 M CA 1.084 55.859 55.300 -0.873 0.000 1.176 233 M CB 1.122 32.510 32.600 -2.019 0.000 1.430 233 M HN -0.209 7.685 8.290 -0.660 0.000 0.462 234 T N -5.230 109.312 114.554 -0.021 0.000 2.916 234 T HA 0.976 nan 4.350 nan 0.000 0.292 234 T C -1.460 173.372 174.700 0.221 0.000 1.055 234 T CA -2.422 59.761 62.100 0.139 0.000 1.009 234 T CB 3.056 72.005 68.868 0.135 0.000 1.118 234 T HN 0.242 8.578 8.240 0.159 0.000 0.497 235 A N 0.680 123.513 122.820 0.022 0.000 2.511 235 A HA 0.750 nan 4.320 nan 0.000 0.293 235 A C -3.056 174.427 177.584 -0.168 0.000 1.098 235 A CA 0.068 52.028 52.037 -0.127 0.000 0.643 235 A CB 2.867 21.554 19.000 -0.523 0.000 1.302 235 A HN 0.211 8.356 8.150 -0.008 0.000 0.446 236 A N -2.996 119.742 122.820 -0.136 0.000 2.515 236 A HA 0.789 nan 4.320 nan 0.000 0.296 236 A C -1.311 176.268 177.584 -0.008 0.000 1.094 236 A CA -1.993 50.014 52.037 -0.050 0.000 0.718 236 A CB 2.824 21.826 19.000 0.003 0.000 1.307 236 A HN -0.120 8.044 8.150 -0.121 -0.087 0.408 237 V N -0.020 119.921 119.914 0.044 0.000 2.557 237 V HA -0.343 nan 4.120 nan 0.000 0.301 237 V C 0.983 177.109 176.094 0.053 0.000 1.026 237 V CA 2.573 64.921 62.300 0.080 0.000 1.137 237 V CB -1.399 30.470 31.823 0.076 0.000 0.917 237 V HN 0.190 8.408 8.190 0.047 0.000 0.484 238 G N 7.247 116.076 108.800 0.048 0.000 2.195 238 G HA2 -0.407 nan 3.960 nan 0.000 0.246 238 G HA3 -0.407 nan 3.960 nan 0.000 0.246 238 G C -1.171 173.745 174.900 0.027 0.000 0.984 238 G CA -0.314 44.799 45.100 0.021 0.000 0.633 238 G HN 0.836 9.042 8.290 0.064 0.122 0.525 239 E N 1.851 122.082 120.200 0.051 0.000 2.259 239 E HA 0.053 nan 4.350 nan 0.000 0.281 239 E C -1.076 175.552 176.600 0.046 0.000 1.027 239 E CA -0.976 55.455 56.400 0.052 0.000 0.838 239 E CB 1.077 30.807 29.700 0.050 0.000 1.066 239 E HN -0.317 8.015 8.360 0.073 0.071 0.401 240 K N 5.830 126.222 120.400 -0.014 0.000 2.262 240 K HA 0.401 nan 4.320 nan 0.000 0.282 240 K C -1.284 175.181 176.600 -0.225 0.000 1.066 240 K CA -0.170 56.009 56.287 -0.181 0.000 0.901 240 K CB 0.827 33.264 32.500 -0.105 0.000 1.089 240 K HN 0.253 8.863 8.250 0.011 -0.354 0.476 241 V N 5.278 125.025 119.914 -0.278 0.000 2.604 241 V HA 0.651 nan 4.120 nan 0.000 0.305 241 V C -1.813 174.125 176.094 -0.260 0.000 1.043 241 V CA -1.362 60.864 62.300 -0.123 0.000 0.888 241 V CB 2.992 34.931 31.823 0.193 0.000 0.995 241 V HN 0.963 8.854 8.190 -0.321 0.107 0.429 242 L N 6.925 128.008 121.223 -0.233 0.000 2.296 242 L HA 0.798 nan 4.340 nan 0.000 0.286 242 L C -2.089 174.756 176.870 -0.042 0.000 1.023 242 L CA -1.142 53.595 54.840 -0.173 0.000 0.812 242 L CB 3.078 44.866 42.059 -0.451 0.000 1.223 242 L HN 0.516 8.602 8.230 -0.239 0.000 0.421 243 I N 7.489 128.109 120.570 0.083 0.000 2.359 243 I HA 0.342 nan 4.170 nan 0.000 0.284 243 I C -1.091 175.136 176.117 0.184 0.000 1.018 243 I CA -1.158 60.213 61.300 0.119 0.000 1.173 243 I CB 0.661 38.699 38.000 0.063 0.000 1.326 243 I HN 0.869 9.046 8.210 0.122 0.107 0.462 244 V N 8.360 128.374 119.914 0.167 0.000 2.461 244 V HA 0.309 nan 4.120 nan 0.000 0.275 244 V C -1.897 174.390 176.094 0.322 0.000 1.047 244 V CA -0.611 61.827 62.300 0.230 0.000 0.955 244 V CB 0.056 31.971 31.823 0.155 0.000 0.988 244 V HN 0.992 9.261 8.190 0.132 0.000 0.471 245 H N 8.480 127.692 119.070 0.236 0.000 2.600 245 H HA 0.748 nan 4.556 nan 0.000 0.357 245 H C -2.113 173.317 175.328 0.169 0.000 1.106 245 H CA -2.331 53.828 56.048 0.185 0.000 1.193 245 H CB 3.422 33.323 29.762 0.232 0.000 1.594 245 H HN 1.031 9.538 8.280 0.378 0.000 0.526 246 S N 3.664 119.577 115.700 0.355 0.000 2.569 246 S HA 0.719 nan 4.470 nan 0.000 0.280 246 S C -2.086 172.628 174.600 0.190 0.000 1.111 246 S CA -1.440 56.915 58.200 0.258 0.000 0.887 246 S CB 2.977 66.309 63.200 0.221 0.000 1.095 246 S HN 0.455 8.824 8.310 0.098 0.000 0.476 247 Q N 1.644 121.504 119.800 0.100 0.000 2.526 247 Q HA 0.287 nan 4.340 nan 0.000 0.238 247 Q C -0.940 175.058 176.000 -0.002 0.000 0.866 247 Q CA 0.009 55.835 55.803 0.039 0.000 0.801 247 Q CB 3.308 32.065 28.738 0.032 0.000 1.380 247 Q HN 0.171 8.489 8.270 0.079 0.000 0.446 248 A N 7.425 130.222 122.820 -0.039 0.000 2.168 248 A HA -0.097 nan 4.320 nan 0.000 0.215 248 A C 0.290 177.818 177.584 -0.093 0.000 1.152 248 A CA 2.096 54.087 52.037 -0.078 0.000 0.716 248 A CB 0.101 19.020 19.000 -0.135 0.000 0.794 248 A HN 0.731 8.851 8.150 -0.050 0.000 0.465 249 N N -4.690 113.979 118.700 -0.052 0.000 2.104 249 N HA 0.054 nan 4.740 nan 0.000 0.227 249 N C -1.289 174.229 175.510 0.013 0.000 1.321 249 N CA 0.516 53.549 53.050 -0.029 0.000 0.877 249 N CB 3.150 41.625 38.487 -0.020 0.000 1.117 249 N HN -0.261 8.346 8.380 -0.040 -0.251 0.486 250 R N -0.619 119.886 120.500 0.009 0.000 2.740 250 R HA 0.169 nan 4.340 nan 0.000 0.273 250 R C -1.816 174.470 176.300 -0.024 0.000 0.998 250 R CA -0.984 55.129 56.100 0.022 0.000 0.900 250 R CB 2.573 32.902 30.300 0.050 0.000 1.223 250 R HN -0.487 8.069 8.270 -0.008 -0.290 0.466 251 D N 0.759 121.146 120.400 -0.022 0.000 2.378 251 D HA 0.073 nan 4.640 nan 0.000 0.238 251 D C -0.645 175.555 176.300 -0.166 0.000 1.180 251 D CA 0.654 54.570 54.000 -0.140 0.000 0.895 251 D CB 0.479 41.314 40.800 0.058 0.000 1.192 251 D HN 0.070 8.461 8.370 0.034 0.000 0.438 252 T N 0.134 114.468 114.554 -0.367 0.000 2.853 252 T HA 0.367 nan 4.350 nan 0.000 0.311 252 T C -2.659 171.837 174.700 -0.340 0.000 1.307 252 T CA -1.399 60.547 62.100 -0.256 0.000 1.019 252 T CB 2.012 70.760 68.868 -0.200 0.000 1.264 252 T HN 0.462 8.285 8.240 -0.695 0.000 0.497 253 R N 1.218 121.592 120.500 -0.210 0.000 2.629 253 R HA 0.626 nan 4.340 nan 0.000 0.275 253 R C -2.867 173.198 176.300 -0.391 0.000 1.719 253 R CA -3.129 52.867 56.100 -0.174 0.000 1.472 253 R CB 0.208 30.550 30.300 0.069 0.000 1.237 253 R HN 0.313 8.478 8.270 -0.174 0.000 0.589 254 P HA 0.037 nan 4.420 nan 0.000 0.266 254 P C -2.135 174.380 177.300 -1.307 0.000 1.195 254 P CA 0.625 63.094 63.100 -1.052 0.000 0.768 254 P CB 0.251 31.319 31.700 -1.054 0.000 0.838 255 H N 3.380 121.846 119.070 -1.007 0.000 3.042 255 H HA 0.310 nan 4.556 nan 0.000 0.345 255 H C -2.449 172.709 175.328 -0.282 0.000 1.052 255 H CA -0.469 55.199 56.048 -0.633 0.000 1.311 255 H CB 3.801 33.464 29.762 -0.164 0.000 1.810 255 H HN 0.598 8.377 8.280 -0.835 0.000 0.505 256 L N 7.478 128.476 121.223 -0.374 0.000 2.270 256 L HA 0.403 nan 4.340 nan 0.000 0.286 256 L C -1.257 175.570 176.870 -0.071 0.000 1.059 256 L CA -1.236 53.610 54.840 0.011 0.000 0.839 256 L CB 1.088 43.139 42.059 -0.014 0.000 1.221 256 L HN 0.595 8.477 8.230 -0.579 0.000 0.431 257 I N 7.826 128.561 120.570 0.276 0.000 2.664 257 I HA -0.263 nan 4.170 nan 0.000 0.284 257 I C 0.454 176.682 176.117 0.185 0.000 1.154 257 I CA 2.014 63.504 61.300 0.316 0.000 1.402 257 I CB -0.926 37.272 38.000 0.330 0.000 1.395 257 I HN 0.908 9.336 8.210 0.364 0.000 0.545 258 G N 6.345 115.193 108.800 0.081 0.000 2.213 258 G HA2 -0.291 nan 3.960 nan 0.000 0.226 258 G HA3 -0.291 nan 3.960 nan 0.000 0.226 258 G C -1.001 173.975 174.900 0.127 0.000 0.992 258 G CA -0.407 44.702 45.100 0.016 0.000 0.632 258 G HN 0.483 8.821 8.290 0.080 0.000 0.511 259 G N -0.530 108.244 108.800 -0.042 0.000 3.243 259 G HA2 0.398 nan 3.960 nan 0.000 0.248 259 G HA3 0.398 nan 3.960 nan 0.000 0.248 259 G C -3.019 171.378 174.900 -0.838 0.000 1.267 259 G CA -0.823 44.071 45.100 -0.343 0.000 0.906 259 G HN -0.281 7.771 8.290 -0.096 0.180 0.592 260 H N -3.169 115.421 119.070 -0.801 0.000 2.928 260 H HA 0.256 nan 4.556 nan 0.000 0.285 260 H C -1.065 174.000 175.328 -0.438 0.000 1.438 260 H CA -0.595 55.233 56.048 -0.366 0.000 1.176 260 H CB 3.578 33.277 29.762 -0.106 0.000 1.864 260 H HN -0.121 7.040 8.280 -1.864 0.000 0.567 261 G N -0.580 108.190 108.800 -0.050 0.000 2.873 261 G HA2 0.203 nan 3.960 nan 0.000 0.340 261 G HA3 0.203 nan 3.960 nan 0.000 0.340 261 G C -0.808 173.968 174.900 -0.207 0.000 1.171 261 G CA -0.585 44.286 45.100 -0.381 0.000 1.113 261 G HN 0.531 8.786 8.290 0.122 0.108 0.471 262 D N 6.858 127.252 120.400 -0.011 0.000 2.133 262 D HA -0.304 nan 4.640 nan 0.000 0.192 262 D C 0.248 176.192 176.300 -0.594 0.000 1.001 262 D CA 3.625 57.491 54.000 -0.223 0.000 0.844 262 D CB 0.528 41.283 40.800 -0.076 0.000 0.944 262 D HN -0.251 8.252 8.370 0.221 0.000 0.447 263 Y N -4.813 115.379 120.300 -0.180 0.000 2.329 263 Y HA 0.238 nan 4.550 nan 0.000 0.328 263 Y C -1.978 173.594 175.900 -0.548 0.000 0.992 263 Y CA -0.981 56.856 58.100 -0.438 0.000 1.151 263 Y CB 2.591 40.708 38.460 -0.572 0.000 1.150 263 Y HN -0.583 7.731 8.280 0.057 0.000 0.450 264 V N 2.465 122.085 119.914 -0.491 0.000 2.443 264 V HA 0.555 nan 4.120 nan 0.000 0.293 264 V C -1.000 174.898 176.094 -0.328 0.000 1.021 264 V CA -0.953 61.074 62.300 -0.454 0.000 0.848 264 V CB 2.086 33.518 31.823 -0.651 0.000 0.998 264 V HN 1.159 8.969 8.190 -0.456 0.106 0.424 265 W N 7.170 128.473 121.300 0.005 0.000 1.864 265 W HA 0.264 nan 4.660 nan 0.000 0.425 265 W C 0.252 176.781 176.519 0.016 0.000 0.791 265 W CA -0.851 56.527 57.345 0.055 0.000 1.650 265 W CB -1.387 28.163 29.460 0.149 0.000 1.791 265 W HN 1.031 9.447 8.180 0.393 0.000 0.266 266 A N 4.003 126.910 122.820 0.146 0.000 1.986 266 A HA -0.342 nan 4.320 nan 0.000 0.220 266 A C 0.482 178.156 177.584 0.149 0.000 1.171 266 A CA 3.150 55.288 52.037 0.168 0.000 0.640 266 A CB -0.427 18.681 19.000 0.181 0.000 0.811 266 A HN -0.292 7.866 8.150 0.069 0.033 0.451 267 T N -7.939 106.691 114.554 0.126 0.000 3.100 267 T HA 0.046 nan 4.350 nan 0.000 0.253 267 T C 1.445 176.131 174.700 -0.024 0.000 1.118 267 T CA -0.837 61.301 62.100 0.063 0.000 1.058 267 T CB -0.369 68.535 68.868 0.059 0.000 0.953 267 T HN -0.158 8.153 8.240 0.148 0.018 0.515 268 G N 1.627 110.432 108.800 0.010 0.000 2.184 268 G HA2 -0.480 nan 3.960 nan 0.000 0.264 268 G HA3 -0.480 nan 3.960 nan 0.000 0.264 268 G C -1.236 173.363 174.900 -0.501 0.000 0.975 268 G CA 0.937 45.929 45.100 -0.180 0.000 0.642 268 G HN 0.175 8.333 8.290 0.139 0.216 0.536 269 K N 1.150 121.372 120.400 -0.297 0.000 2.234 269 K HA 0.312 nan 4.320 nan 0.000 0.277 269 K C 0.483 177.008 176.600 -0.125 0.000 1.038 269 K CA -2.630 53.445 56.287 -0.352 0.000 0.888 269 K CB -0.329 32.080 32.500 -0.152 0.000 1.091 269 K HN -0.819 7.295 8.250 -0.090 0.082 0.467 270 F N 4.171 124.029 119.950 -0.154 0.000 2.365 270 F HA -0.347 nan 4.527 nan 0.000 0.300 270 F C 1.272 177.120 175.800 0.081 0.000 1.090 270 F CA 2.458 60.348 58.000 -0.183 0.000 1.408 270 F CB 0.045 38.862 39.000 -0.305 0.000 1.060 270 F HN -0.132 7.752 8.300 -0.693 0.000 0.534 271 N N -2.637 116.196 118.700 0.222 0.000 2.461 271 N HA -0.020 nan 4.740 nan 0.000 0.188 271 N C -0.187 175.429 175.510 0.178 0.000 1.134 271 N CA 0.758 53.916 53.050 0.180 0.000 0.878 271 N CB 0.365 38.926 38.487 0.123 0.000 0.972 271 N HN -0.007 8.427 8.380 0.141 0.030 0.456 272 T N 3.298 117.986 114.554 0.222 0.000 2.743 272 T HA 0.370 nan 4.350 nan 0.000 0.292 272 T C -2.385 172.475 174.700 0.267 0.000 0.972 272 T CA -1.546 60.671 62.100 0.195 0.000 0.967 272 T CB 0.905 69.869 68.868 0.161 0.000 0.926 272 T HN -0.649 7.562 8.240 0.262 0.186 0.459 273 P HA 0.077 nan 4.420 nan 0.000 0.264 273 P C -2.105 175.195 177.300 -0.001 0.000 1.183 273 P CA -1.376 61.790 63.100 0.110 0.000 0.763 273 P CB -0.153 31.582 31.700 0.058 0.000 0.807 274 P HA -0.002 nan 4.420 nan 0.000 0.275 274 P C -1.133 176.007 177.300 -0.266 0.000 1.228 274 P CA -0.653 62.143 63.100 -0.507 0.000 0.786 274 P CB 1.125 32.123 31.700 -1.171 0.000 0.927 275 D N 0.657 120.917 120.400 -0.234 0.000 2.313 275 D HA 0.176 nan 4.640 nan 0.000 0.247 275 D C 0.017 176.184 176.300 -0.221 0.000 1.094 275 D CA -0.246 53.661 54.000 -0.155 0.000 0.925 275 D CB 1.664 42.410 40.800 -0.089 0.000 1.188 275 D HN -0.002 8.214 8.370 -0.257 0.000 0.430 276 V N -5.709 114.088 119.914 -0.195 0.000 2.864 276 V HA 0.401 nan 4.120 nan 0.000 0.314 276 V C -0.776 175.190 176.094 -0.214 0.000 1.073 276 V CA -2.203 59.928 62.300 -0.281 0.000 0.956 276 V CB 2.813 34.444 31.823 -0.319 0.000 1.023 276 V HN -0.145 7.961 8.190 -0.140 0.000 0.435 277 D N -0.448 119.802 120.400 -0.250 0.000 2.870 277 D HA -0.331 nan 4.640 nan 0.000 0.228 277 D C -0.162 176.103 176.300 -0.058 0.000 1.147 277 D CA 1.679 55.568 54.000 -0.185 0.000 0.757 277 D CB -1.386 39.300 40.800 -0.190 0.000 1.091 277 D HN 0.066 8.121 8.370 -0.348 0.106 0.429 278 Q N -1.570 118.218 119.800 -0.019 0.000 2.337 278 Q HA -0.080 nan 4.340 nan 0.000 0.270 278 Q C 0.648 176.839 176.000 0.319 0.000 1.002 278 Q CA 0.200 56.087 55.803 0.139 0.000 0.888 278 Q CB 0.204 29.020 28.738 0.130 0.000 1.222 278 Q HN -0.540 7.643 8.270 -0.114 0.019 0.400 279 E N 3.792 124.183 120.200 0.317 0.000 2.099 279 E HA -0.066 nan 4.350 nan 0.000 0.191 279 E C -0.737 176.043 176.600 0.300 0.000 0.962 279 E CA 1.423 57.999 56.400 0.294 0.000 0.826 279 E CB 0.680 30.529 29.700 0.248 0.000 0.788 279 E HN 0.394 8.904 8.360 0.249 0.000 0.461 280 T N 0.709 115.445 114.554 0.303 0.000 3.109 280 T HA 0.315 nan 4.350 nan 0.000 0.311 280 T C -1.557 173.294 174.700 0.252 0.000 1.011 280 T CA -0.703 61.478 62.100 0.134 0.000 1.026 280 T CB 0.925 69.801 68.868 0.013 0.000 1.047 280 T HN -0.497 7.910 8.240 0.278 0.000 0.448 281 W N 4.714 126.064 121.300 0.084 0.000 2.485 281 W HA 0.325 nan 4.660 nan 0.000 0.364 281 W C -2.156 174.455 176.519 0.153 0.000 1.171 281 W CA -2.600 54.805 57.345 0.099 0.000 1.304 281 W CB 1.359 30.862 29.460 0.073 0.000 1.335 281 W HN 0.103 7.943 8.180 -0.565 0.000 0.643 282 F N 0.452 120.529 119.950 0.212 0.000 2.529 282 F HA 0.401 nan 4.527 nan 0.000 0.320 282 F C -1.385 174.479 175.800 0.106 0.000 1.118 282 F CA -1.724 56.325 58.000 0.082 0.000 0.915 282 F CB 3.255 42.289 39.000 0.057 0.000 1.161 282 F HN -0.296 8.307 8.300 0.506 0.000 0.445 283 I N 7.126 127.322 120.570 -0.622 0.000 2.439 283 I HA 0.435 nan 4.170 nan 0.000 0.283 283 I C -2.253 173.453 176.117 -0.686 0.000 1.023 283 I CA -3.405 57.648 61.300 -0.413 0.000 1.100 283 I CB 3.092 40.967 38.000 -0.208 0.000 1.238 283 I HN 0.779 8.446 8.210 -0.904 0.000 0.445 284 P HA 0.200 nan 4.420 nan 0.000 0.272 284 P C -0.286 176.949 177.300 -0.109 0.000 1.223 284 P CA -0.760 62.206 63.100 -0.224 0.000 0.784 284 P CB 0.578 32.312 31.700 0.057 0.000 0.923 285 G N -1.551 107.220 108.800 -0.049 0.000 2.414 285 G HA2 -0.397 nan 3.960 nan 0.000 0.236 285 G HA3 -0.397 nan 3.960 nan 0.000 0.236 285 G C 0.155 175.077 174.900 0.037 0.000 1.293 285 G CA -0.039 45.056 45.100 -0.009 0.000 0.869 285 G HN -0.075 8.500 8.290 -0.021 -0.297 0.556 286 G N 2.046 110.880 108.800 0.056 0.000 2.137 286 G HA2 -0.486 nan 3.960 nan 0.000 0.237 286 G HA3 -0.486 nan 3.960 nan 0.000 0.237 286 G C -1.657 173.384 174.900 0.236 0.000 1.002 286 G CA 0.046 45.250 45.100 0.173 0.000 0.702 286 G HN 0.478 8.608 8.290 0.022 0.173 0.515 287 A N -2.624 120.266 122.820 0.117 0.000 2.593 287 A HA 0.720 nan 4.320 nan 0.000 0.290 287 A C -2.843 174.771 177.584 0.050 0.000 1.126 287 A CA -1.158 50.938 52.037 0.098 0.000 0.695 287 A CB 3.283 22.313 19.000 0.050 0.000 1.290 287 A HN -0.589 7.570 8.150 0.060 0.027 0.414 288 A N -2.290 120.540 122.820 0.016 0.000 2.454 288 A HA 1.036 nan 4.320 nan 0.000 0.302 288 A C -1.914 175.681 177.584 0.018 0.000 1.079 288 A CA -1.935 50.123 52.037 0.034 0.000 0.731 288 A CB 2.907 21.906 19.000 -0.002 0.000 1.299 288 A HN 0.340 8.475 8.150 -0.025 0.000 0.413 289 G N -2.766 106.102 108.800 0.115 0.000 2.680 289 G HA2 0.656 nan 3.960 nan 0.000 0.290 289 G HA3 0.656 nan 3.960 nan 0.000 0.290 289 G C -3.116 171.925 174.900 0.235 0.000 1.355 289 G CA -1.243 43.953 45.100 0.160 0.000 0.903 289 G HN 0.592 8.887 8.290 0.185 0.106 0.474 290 A N -2.119 120.879 122.820 0.297 0.000 2.455 290 A HA 0.956 nan 4.320 nan 0.000 0.300 290 A C -2.913 174.894 177.584 0.372 0.000 1.040 290 A CA -1.212 51.042 52.037 0.362 0.000 0.697 290 A CB 3.239 22.475 19.000 0.393 0.000 1.265 290 A HN -0.042 8.298 8.150 0.318 0.000 0.407 291 A N 2.422 125.390 122.820 0.246 0.000 2.343 291 A HA 0.999 nan 4.320 nan 0.000 0.316 291 A C -2.810 174.909 177.584 0.225 0.000 1.104 291 A CA -2.062 49.989 52.037 0.024 0.000 0.768 291 A CB 2.778 21.576 19.000 -0.337 0.000 1.213 291 A HN 0.444 8.759 8.150 0.275 0.000 0.456 292 F N 5.382 125.399 119.950 0.112 0.000 2.436 292 F HA 0.857 nan 4.527 nan 0.000 0.340 292 F C -2.682 173.231 175.800 0.188 0.000 1.113 292 F CA -1.836 56.290 58.000 0.211 0.000 1.022 292 F CB 3.597 42.787 39.000 0.318 0.000 1.128 292 F HN 0.693 9.045 8.300 0.262 0.105 0.466 293 Y N 8.037 128.254 120.300 -0.139 0.000 2.479 293 Y HA 0.330 nan 4.550 nan 0.000 0.338 293 Y C -2.619 173.136 175.900 -0.242 0.000 1.055 293 Y CA -0.963 57.040 58.100 -0.162 0.000 1.023 293 Y CB 4.201 42.446 38.460 -0.358 0.000 1.287 293 Y HN 0.777 8.870 8.280 -0.312 0.000 0.447 294 T N 9.520 123.614 114.554 -0.767 0.000 2.753 294 T HA 0.368 nan 4.350 nan 0.000 0.297 294 T C -0.668 173.475 174.700 -0.929 0.000 0.981 294 T CA -0.498 61.270 62.100 -0.552 0.000 0.956 294 T CB -0.204 68.540 68.868 -0.206 0.000 0.936 294 T HN -0.138 7.887 8.240 -0.777 -0.251 0.463 295 F N 7.627 127.225 119.950 -0.587 0.000 2.572 295 F HA -0.123 nan 4.527 nan 0.000 0.370 295 F C 0.876 176.550 175.800 -0.209 0.000 1.103 295 F CA 0.996 58.772 58.000 -0.373 0.000 1.286 295 F CB 0.608 39.491 39.000 -0.195 0.000 1.105 295 F HN 0.064 8.350 8.300 -0.025 0.000 0.583 296 Q N 2.197 122.040 119.800 0.072 0.000 2.322 296 Q HA 0.191 nan 4.340 nan 0.000 0.250 296 Q C -0.299 175.737 176.000 0.060 0.000 0.853 296 Q CA 0.563 56.386 55.803 0.033 0.000 0.951 296 Q CB 1.735 30.465 28.738 -0.014 0.000 1.114 296 Q HN 0.646 9.015 8.270 0.165 0.000 0.523 297 Q N -0.582 119.342 119.800 0.207 0.000 2.365 297 Q HA 0.617 nan 4.340 nan 0.000 0.269 297 Q C -2.070 174.173 176.000 0.405 0.000 1.061 297 Q CA -3.045 52.849 55.803 0.152 0.000 0.816 297 Q CB 1.906 30.644 28.738 -0.000 0.000 1.325 297 Q HN -0.614 7.886 8.270 0.382 0.000 0.446 298 P HA 0.462 nan 4.420 nan 0.000 0.281 298 P C -0.629 176.917 177.300 0.410 0.000 1.281 298 P CA -1.139 62.181 63.100 0.366 0.000 0.811 298 P CB 1.334 33.207 31.700 0.289 0.000 1.154 299 G N -1.863 107.122 108.800 0.309 0.000 2.422 299 G HA2 -0.227 nan 3.960 nan 0.000 0.607 299 G HA3 -0.227 nan 3.960 nan 0.000 0.607 299 G C -2.501 172.547 174.900 0.246 0.000 1.270 299 G CA -0.734 44.496 45.100 0.217 0.000 0.992 299 G HN 0.222 8.567 8.290 0.264 0.104 0.499 300 I N -2.548 118.095 120.570 0.121 0.000 2.472 300 I HA 0.707 nan 4.170 nan 0.000 0.290 300 I C -1.282 174.907 176.117 0.120 0.000 1.016 300 I CA -0.804 60.586 61.300 0.149 0.000 1.348 300 I CB 0.992 38.988 38.000 -0.007 0.000 1.417 300 I HN -0.030 8.210 8.210 0.050 0.000 0.521 301 Y N 4.046 124.494 120.300 0.246 0.000 2.462 301 Y HA 0.311 nan 4.550 nan 0.000 0.346 301 Y C -1.653 174.481 175.900 0.391 0.000 0.976 301 Y CA -1.401 56.893 58.100 0.324 0.000 1.044 301 Y CB 4.269 42.983 38.460 0.423 0.000 1.230 301 Y HN 0.372 8.985 8.280 0.555 0.000 0.455 302 A N 2.166 125.296 122.820 0.517 0.000 2.273 302 A HA 0.395 nan 4.320 nan 0.000 0.315 302 A C -2.595 175.306 177.584 0.530 0.000 1.256 302 A CA -1.838 50.532 52.037 0.554 0.000 0.851 302 A CB 1.556 20.848 19.000 0.486 0.000 1.172 302 A HN 0.653 9.061 8.150 0.430 0.000 0.508 303 Y N 7.663 128.215 120.300 0.420 0.000 2.404 303 Y HA 0.503 nan 4.550 nan 0.000 0.344 303 Y C -2.131 173.956 175.900 0.311 0.000 0.970 303 Y CA -0.783 57.520 58.100 0.339 0.000 1.180 303 Y CB 0.854 39.544 38.460 0.383 0.000 1.138 303 Y HN 0.244 8.801 8.280 0.653 0.114 0.510 304 V N 2.498 122.339 119.914 -0.122 0.000 3.158 304 V HA 0.683 nan 4.120 nan 0.000 0.311 304 V C -2.596 173.376 176.094 -0.203 0.000 1.181 304 V CA -3.831 58.395 62.300 -0.123 0.000 1.054 304 V CB 4.172 35.836 31.823 -0.266 0.000 1.085 304 V HN 0.951 9.038 8.190 -0.172 0.000 0.446 305 N N 0.448 119.061 118.700 -0.145 0.000 2.414 305 N HA 0.132 nan 4.740 nan 0.000 0.256 305 N C -0.060 175.348 175.510 -0.170 0.000 1.029 305 N CA -0.531 52.439 53.050 -0.133 0.000 0.948 305 N CB 0.618 39.040 38.487 -0.108 0.000 1.102 305 N HN -0.289 7.953 8.380 -0.230 0.000 0.496 306 H N 5.417 124.381 119.070 -0.178 0.000 2.573 306 H HA -0.202 nan 4.556 nan 0.000 0.279 306 H C -0.167 175.104 175.328 -0.094 0.000 1.066 306 H CA 1.306 57.264 56.048 -0.149 0.000 1.179 306 H CB -0.164 29.479 29.762 -0.198 0.000 1.303 306 H HN 0.704 8.841 8.280 -0.051 0.112 0.626 307 N N 0.971 119.652 118.700 -0.033 0.000 2.645 307 N HA 0.047 nan 4.740 nan 0.000 0.233 307 N C 0.374 175.838 175.510 -0.076 0.000 1.058 307 N CA -1.799 51.244 53.050 -0.011 0.000 0.942 307 N CB -0.620 37.861 38.487 -0.010 0.000 1.210 307 N HN -0.611 7.870 8.380 -0.075 -0.146 0.512 308 L N 3.516 124.694 121.223 -0.075 0.000 2.211 308 L HA -0.446 nan 4.340 nan 0.000 0.216 308 L C 1.466 178.361 176.870 0.042 0.000 1.092 308 L CA 2.874 57.708 54.840 -0.010 0.000 0.767 308 L CB -0.362 41.716 42.059 0.033 0.000 0.894 308 L HN -0.085 8.113 8.230 -0.041 0.007 0.437 309 I N -1.524 119.043 120.570 -0.004 0.000 2.233 309 I HA -0.548 nan 4.170 nan 0.000 0.243 309 I C 1.959 178.038 176.117 -0.063 0.000 1.093 309 I CA 3.845 65.138 61.300 -0.011 0.000 1.380 309 I CB -0.455 37.535 38.000 -0.015 0.000 1.067 309 I HN -0.524 7.779 8.210 -0.012 -0.100 0.413 310 E N -0.699 119.442 120.200 -0.099 0.000 2.106 310 E HA -0.377 nan 4.350 nan 0.000 0.192 310 E C 2.365 178.810 176.600 -0.258 0.000 0.984 310 E CA 3.226 59.534 56.400 -0.154 0.000 0.806 310 E CB -0.304 29.313 29.700 -0.138 0.000 0.750 310 E HN -0.641 7.823 8.360 -0.078 -0.152 0.458 311 A N -0.330 122.295 122.820 -0.325 0.000 1.845 311 A HA -0.152 nan 4.320 nan 0.000 0.215 311 A C 2.047 179.187 177.584 -0.740 0.000 1.195 311 A CA 2.918 54.583 52.037 -0.621 0.000 0.616 311 A CB -0.179 18.347 19.000 -0.789 0.000 0.832 311 A HN -0.037 7.901 8.150 -0.244 0.065 0.443 312 F N -5.425 114.441 119.950 -0.140 0.000 2.727 312 F HA 0.055 nan 4.527 nan 0.000 0.302 312 F C 1.236 176.980 175.800 -0.093 0.000 1.097 312 F CA 1.670 59.606 58.000 -0.105 0.000 1.330 312 F CB 0.791 39.741 39.000 -0.083 0.000 1.084 312 F HN -0.083 8.039 8.300 -0.116 0.109 0.578 313 E N -1.271 118.932 120.200 0.004 0.000 2.306 313 E HA 0.080 nan 4.350 nan 0.000 0.201 313 E C 1.098 177.645 176.600 -0.089 0.000 0.874 313 E CA 0.704 57.090 56.400 -0.023 0.000 0.972 313 E CB 1.040 30.727 29.700 -0.020 0.000 0.957 313 E HN -0.044 8.288 8.360 -0.046 0.000 0.492 314 L N -3.049 118.094 121.223 -0.134 0.000 2.509 314 L HA 0.102 nan 4.340 nan 0.000 0.222 314 L C 0.767 177.527 176.870 -0.184 0.000 1.123 314 L CA -0.218 54.519 54.840 -0.172 0.000 0.856 314 L CB 0.937 42.897 42.059 -0.164 0.000 0.985 314 L HN -0.180 7.969 8.230 -0.135 0.000 0.456 315 G N -2.863 105.799 108.800 -0.231 0.000 2.192 315 G HA2 -0.313 nan 3.960 nan 0.000 0.193 315 G HA3 -0.313 nan 3.960 nan 0.000 0.193 315 G C -0.835 173.770 174.900 -0.491 0.000 0.999 315 G CA -0.139 44.798 45.100 -0.271 0.000 0.659 315 G HN -0.489 7.656 8.290 -0.241 0.000 0.503 316 A N 1.822 124.264 122.820 -0.629 0.000 3.063 316 A HA 0.191 nan 4.320 nan 0.000 0.263 316 A C -2.466 174.495 177.584 -1.038 0.000 1.736 316 A CA -0.741 50.633 52.037 -1.106 0.000 1.408 316 A CB -1.372 17.160 19.000 -0.780 0.000 1.108 316 A HN -0.216 7.642 8.150 -0.487 0.000 0.621 317 A N 0.476 122.805 122.820 -0.820 0.000 2.437 317 A HA 0.811 nan 4.320 nan 0.000 0.293 317 A C -2.669 174.849 177.584 -0.110 0.000 1.038 317 A CA -0.736 51.067 52.037 -0.390 0.000 0.708 317 A CB 2.987 21.658 19.000 -0.548 0.000 1.251 317 A HN -0.301 7.323 8.150 -0.785 0.055 0.409 318 A N 2.288 125.235 122.820 0.212 0.000 2.387 318 A HA 0.954 nan 4.320 nan 0.000 0.303 318 A C -1.760 175.905 177.584 0.136 0.000 1.145 318 A CA -1.938 50.172 52.037 0.121 0.000 0.801 318 A CB 2.961 22.111 19.000 0.251 0.000 1.342 318 A HN 0.893 9.148 8.150 0.358 0.110 0.440 319 H N -2.796 116.312 119.070 0.062 0.000 2.797 319 H HA 0.751 nan 4.556 nan 0.000 0.372 319 H C -1.713 173.594 175.328 -0.035 0.000 1.168 319 H CA -2.600 53.518 56.048 0.117 0.000 1.163 319 H CB 4.639 34.458 29.762 0.094 0.000 1.778 319 H HN 0.446 8.680 8.280 -0.077 0.000 0.551 320 F N -0.712 119.400 119.950 0.270 0.000 2.539 320 F HA 0.326 nan 4.527 nan 0.000 0.318 320 F C -1.690 174.195 175.800 0.142 0.000 1.135 320 F CA -0.957 57.120 58.000 0.127 0.000 0.915 320 F CB 3.812 42.900 39.000 0.146 0.000 1.176 320 F HN 0.597 9.238 8.300 0.567 0.000 0.440 321 K N 4.734 125.265 120.400 0.218 0.000 2.263 321 K HA 0.592 nan 4.320 nan 0.000 0.272 321 K C -1.612 175.053 176.600 0.109 0.000 1.033 321 K CA -0.739 55.645 56.287 0.162 0.000 0.884 321 K CB 1.032 33.591 32.500 0.098 0.000 1.107 321 K HN 0.779 9.105 8.250 0.128 0.000 0.460 322 V N 5.962 125.951 119.914 0.125 0.000 2.409 322 V HA 0.615 nan 4.120 nan 0.000 0.291 322 V C -0.298 175.847 176.094 0.086 0.000 1.020 322 V CA -1.611 60.696 62.300 0.012 0.000 0.848 322 V CB 1.823 33.610 31.823 -0.060 0.000 0.990 322 V HN 0.378 8.700 8.190 0.221 0.000 0.430 323 T N 4.668 119.251 114.554 0.048 0.000 2.902 323 T HA 0.588 nan 4.350 nan 0.000 0.280 323 T C -0.577 174.172 174.700 0.082 0.000 0.992 323 T CA -1.906 60.236 62.100 0.072 0.000 1.015 323 T CB 1.416 70.316 68.868 0.053 0.000 1.044 323 T HN 0.463 8.707 8.240 0.008 0.000 0.520 324 G N -1.265 107.592 108.800 0.095 0.000 2.347 324 G HA2 -0.163 nan 3.960 nan 0.000 0.341 324 G HA3 -0.163 nan 3.960 nan 0.000 0.341 324 G C -2.367 172.610 174.900 0.128 0.000 1.287 324 G CA -0.487 44.672 45.100 0.098 0.000 0.984 324 G HN -0.123 8.225 8.290 0.096 0.000 0.526 325 E N -0.391 119.880 120.200 0.118 0.000 2.216 325 E HA 0.148 nan 4.350 nan 0.000 0.279 325 E C -0.735 175.974 176.600 0.181 0.000 0.997 325 E CA -1.612 54.875 56.400 0.146 0.000 0.817 325 E CB 0.970 30.732 29.700 0.103 0.000 1.096 325 E HN 0.005 8.420 8.360 0.092 0.000 0.393 326 W N 5.013 126.349 121.300 0.060 0.000 2.181 326 W HA -0.144 nan 4.660 nan 0.000 0.335 326 W C -1.319 175.236 176.519 0.059 0.000 1.310 326 W CA 0.187 57.570 57.345 0.064 0.000 1.226 326 W CB 0.949 30.439 29.460 0.051 0.000 1.155 326 W HN 0.169 8.573 8.180 0.372 0.000 0.565 327 N N 7.954 126.232 118.700 -0.703 0.000 2.546 327 N HA 0.183 nan 4.740 nan 0.000 0.238 327 N C -0.204 175.011 175.510 -0.492 0.000 0.984 327 N CA -1.079 51.708 53.050 -0.439 0.000 0.935 327 N CB 0.813 39.089 38.487 -0.351 0.000 1.122 327 N HN 0.263 8.256 8.380 -1.298 -0.392 0.510 328 D N 6.788 127.146 120.400 -0.071 0.000 2.310 328 D HA -0.235 nan 4.640 nan 0.000 0.212 328 D C 0.415 176.749 176.300 0.057 0.000 0.965 328 D CA 2.809 56.893 54.000 0.139 0.000 0.879 328 D CB 0.127 41.062 40.800 0.224 0.000 0.921 328 D HN 0.399 8.786 8.370 0.027 0.000 0.510 329 D N -0.415 119.979 120.400 -0.010 0.000 2.097 329 D HA -0.129 nan 4.640 nan 0.000 0.197 329 D C 1.641 177.929 176.300 -0.020 0.000 0.984 329 D CA 1.925 55.921 54.000 -0.006 0.000 0.826 329 D CB 0.295 41.085 40.800 -0.018 0.000 0.973 329 D HN -0.525 7.937 8.370 -0.040 -0.116 0.460 330 L N -2.384 118.792 121.223 -0.078 0.000 2.056 330 L HA -0.235 nan 4.340 nan 0.000 0.207 330 L C 0.755 177.608 176.870 -0.028 0.000 1.078 330 L CA 1.309 56.103 54.840 -0.075 0.000 0.749 330 L CB 0.859 42.831 42.059 -0.144 0.000 0.901 330 L HN -0.484 7.954 8.230 -0.128 -0.285 0.433 331 M N -4.525 115.061 119.600 -0.023 0.000 2.414 331 M HA 0.141 nan 4.480 nan 0.000 0.287 331 M C -2.576 173.958 176.300 0.389 0.000 1.181 331 M CA 0.469 55.868 55.300 0.165 0.000 0.933 331 M CB 3.645 36.381 32.600 0.226 0.000 1.732 331 M HN -0.586 7.633 8.290 -0.118 0.000 0.486 332 T N 2.738 117.482 114.554 0.316 0.000 2.942 332 T HA 0.172 nan 4.350 nan 0.000 0.327 332 T C -1.072 173.720 174.700 0.153 0.000 1.360 332 T CA -0.210 62.065 62.100 0.292 0.000 1.055 332 T CB 2.141 71.141 68.868 0.220 0.000 1.261 332 T HN 0.058 8.432 8.240 0.222 0.000 0.485 333 S N 5.161 120.911 115.700 0.083 0.000 2.473 333 S HA 0.246 nan 4.470 nan 0.000 0.312 333 S C 1.050 175.668 174.600 0.029 0.000 1.087 333 S CA -1.030 57.189 58.200 0.031 0.000 1.077 333 S CB 0.101 63.287 63.200 -0.024 0.000 1.065 333 S HN 0.414 8.763 8.310 0.065 0.000 0.510 334 V N 6.594 126.530 119.914 0.037 0.000 2.407 334 V HA -0.154 nan 4.120 nan 0.000 0.248 334 V C 0.160 176.264 176.094 0.016 0.000 1.055 334 V CA 1.126 63.443 62.300 0.030 0.000 1.049 334 V CB 0.078 31.920 31.823 0.031 0.000 0.662 334 V HN 0.339 8.555 8.190 0.044 0.000 0.455 335 L N -1.302 119.927 121.223 0.010 0.000 2.491 335 L HA 0.231 nan 4.340 nan 0.000 0.267 335 L C -1.302 175.565 176.870 -0.005 0.000 0.971 335 L CA -0.413 54.428 54.840 0.002 0.000 0.857 335 L CB 2.223 44.285 42.059 0.004 0.000 1.226 335 L HN -0.680 7.544 8.230 0.013 0.014 0.408 336 A N 5.820 128.631 122.820 -0.014 0.000 2.406 336 A HA 0.179 nan 4.320 nan 0.000 0.243 336 A C -1.481 176.091 177.584 -0.019 0.000 1.082 336 A CA -1.370 50.653 52.037 -0.023 0.000 0.786 336 A CB -0.607 18.373 19.000 -0.033 0.000 1.029 336 A HN 0.073 8.214 8.150 -0.014 0.000 0.495 337 P HA -0.078 nan 4.420 nan 0.000 0.256 337 P C -1.723 175.567 177.300 -0.017 0.000 1.173 337 P CA 0.906 63.995 63.100 -0.019 0.000 0.768 337 P CB -0.166 31.519 31.700 -0.024 0.000 0.758 338 S N 1.822 117.514 115.700 -0.013 0.000 2.671 338 S HA 0.279 nan 4.470 nan 0.000 0.277 338 S C -0.078 174.517 174.600 -0.009 0.000 1.165 338 S CA -1.009 57.184 58.200 -0.011 0.000 0.822 338 S CB 1.376 64.570 63.200 -0.010 0.000 1.150 338 S HN -0.233 8.070 8.310 -0.011 0.000 0.479 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 nan 3.960 nan 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 8.285 8.290 -0.009 0.000 0.925