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 3juh_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGPVPSRARV YTDVNTHRPR EYWDYESHVV EWGNQDDYQL VRKLGRGKYS DATA SEQUENCE EVFEAINITN NEKVAVKILK PVKKKKIKRE IKILENLRGG PNIITLADIV DATA SEQUENCE KDPVSRTPAL VFEHVNNTDF KQLYQTLTDY DIRFYMYEIL KALDYCHSMG DATA SEQUENCE IMHRDVKPHN VLIDHEHRKL RLIDWGLAEF YHPGQEYNVR VASRYFKGPE DATA SEQUENCE LLVDYQMYDY SLDMWSLGCM LASMIFRKEP FFHGHDNYDQ LVRIAKVLGT DATA SEQUENCE EDLYDYIDKY NIELDPRFND ILGRHSRKRW ERFVHSENQH LVSPEALDFL DATA SEQUENCE DKLLRYDHQS RLTAREAMEH PYFYTVVKDQ ARMG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.612 174.600 0.019 0.000 1.055 2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 2 S CB 0.000 63.208 63.200 0.014 0.000 0.593 3 G N -0.160 108.656 108.800 0.027 0.000 2.846 3 G HA2 0.811 4.771 3.960 0.001 0.000 0.299 3 G HA3 0.811 4.771 3.960 0.001 0.000 0.299 3 G C -3.253 171.684 174.900 0.062 0.000 1.242 3 G CA -0.989 44.134 45.100 0.038 0.000 0.800 3 G HN 0.761 nan 8.290 nan 0.000 0.538 4 P HA 0.223 nan 4.420 nan 0.000 0.264 4 P C -0.015 177.397 177.300 0.187 0.000 1.193 4 P CA 0.027 63.228 63.100 0.169 0.000 0.763 4 P CB 1.130 32.922 31.700 0.154 0.000 0.810 5 V N 6.743 126.796 119.914 0.232 0.000 2.529 5 V HA 0.087 4.207 4.120 0.001 0.000 0.292 5 V C -1.318 174.971 176.094 0.324 0.000 1.028 5 V CA -0.937 61.471 62.300 0.179 0.000 1.074 5 V CB 0.175 32.020 31.823 0.037 0.000 0.958 5 V HN 0.652 nan 8.190 nan 0.000 0.481 6 P HA 0.232 nan 4.420 nan 0.000 0.274 6 P C -0.631 176.878 177.300 0.349 0.000 1.246 6 P CA -0.231 63.026 63.100 0.262 0.000 0.795 6 P CB 1.112 32.894 31.700 0.138 0.000 1.006 7 S N 0.420 116.364 115.700 0.407 0.000 2.548 7 S HA 0.590 5.061 4.470 0.001 0.000 0.286 7 S C -0.836 173.967 174.600 0.339 0.000 1.098 7 S CA -0.801 57.667 58.200 0.448 0.000 0.930 7 S CB 1.007 64.616 63.200 0.681 0.000 1.070 7 S HN 0.325 nan 8.310 nan 0.000 0.480 8 R N 1.609 122.290 120.500 0.302 0.000 2.670 8 R HA 0.666 5.006 4.340 0.001 0.000 0.289 8 R C -0.280 176.164 176.300 0.241 0.000 0.965 8 R CA -0.749 55.524 56.100 0.288 0.000 0.899 8 R CB 1.735 32.166 30.300 0.218 0.000 1.173 8 R HN 0.771 nan 8.270 nan 0.000 0.456 9 A N 1.851 124.766 122.820 0.159 0.000 2.561 9 A HA -0.054 4.267 4.320 0.001 0.000 0.234 9 A C 1.082 178.716 177.584 0.085 0.000 1.055 9 A CA 0.291 52.312 52.037 -0.027 0.000 0.756 9 A CB 0.201 18.938 19.000 -0.438 0.000 0.986 9 A HN 0.933 nan 8.150 nan 0.000 0.505 10 R N 0.757 121.303 120.500 0.078 0.000 2.236 10 R HA 0.113 4.453 4.340 0.001 0.000 0.208 10 R C 0.357 176.665 176.300 0.014 0.000 1.036 10 R CA 1.367 57.502 56.100 0.060 0.000 1.001 10 R CB -0.151 30.180 30.300 0.052 0.000 0.896 10 R HN 0.871 nan 8.270 nan 0.000 0.464 11 V N -4.871 115.040 119.914 -0.005 0.000 3.159 11 V HA 0.347 4.467 4.120 0.001 0.000 0.308 11 V C -0.765 175.317 176.094 -0.021 0.000 1.190 11 V CA -1.281 60.927 62.300 -0.153 0.000 1.037 11 V CB 1.311 32.895 31.823 -0.397 0.000 1.060 11 V HN 0.339 nan 8.190 nan 0.000 0.437 12 Y N 0.337 120.663 120.300 0.043 0.000 3.305 12 Y HA -0.258 4.293 4.550 0.001 0.000 0.214 12 Y C 1.641 177.697 175.900 0.260 0.000 1.185 12 Y CA 1.109 59.250 58.100 0.068 0.000 1.326 12 Y CB -2.918 35.441 38.460 -0.169 0.000 1.367 12 Y HN 0.909 nan 8.280 nan 0.000 0.588 13 T N -1.533 113.224 114.554 0.337 0.000 2.746 13 T HA -0.170 4.180 4.350 0.001 0.000 0.267 13 T C 1.234 176.163 174.700 0.382 0.000 1.039 13 T CA 1.744 64.076 62.100 0.387 0.000 1.142 13 T CB -0.005 69.016 68.868 0.255 0.000 0.866 13 T HN 0.452 nan 8.240 nan 0.000 0.444 14 D N 0.718 121.238 120.400 0.200 0.000 2.479 14 D HA 0.160 4.800 4.640 0.001 0.000 0.218 14 D C 2.099 178.301 176.300 -0.163 0.000 1.177 14 D CA 0.101 54.071 54.000 -0.050 0.000 0.830 14 D CB 0.567 41.209 40.800 -0.262 0.000 1.014 14 D HN 0.342 nan 8.370 nan 0.000 0.503 15 V N -0.493 119.483 119.914 0.103 0.000 2.380 15 V HA -0.264 3.857 4.120 0.001 0.000 0.251 15 V C 1.790 177.933 176.094 0.082 0.000 1.063 15 V CA 1.482 63.853 62.300 0.118 0.000 1.055 15 V CB -0.535 31.369 31.823 0.134 0.000 0.657 15 V HN 0.057 nan 8.190 nan 0.000 0.455 16 N N 0.616 119.389 118.700 0.122 0.000 2.216 16 N HA -0.077 4.663 4.740 0.001 0.000 0.183 16 N C 1.924 177.511 175.510 0.128 0.000 1.017 16 N CA 1.922 55.085 53.050 0.188 0.000 0.861 16 N CB -0.642 37.917 38.487 0.120 0.000 0.986 16 N HN 0.602 nan 8.380 nan 0.000 0.428 17 T N 0.708 115.232 114.554 -0.050 0.000 2.803 17 T HA -0.103 4.247 4.350 0.001 0.000 0.269 17 T C 1.128 175.871 174.700 0.071 0.000 1.052 17 T CA 1.119 63.190 62.100 -0.048 0.000 1.136 17 T CB -0.213 68.551 68.868 -0.173 0.000 0.864 17 T HN 0.377 nan 8.240 nan 0.000 0.467 18 H N 0.544 119.690 119.070 0.127 0.000 2.539 18 H HA 0.303 4.859 4.556 0.001 0.000 0.267 18 H C 1.035 176.414 175.328 0.085 0.000 0.982 18 H CA 0.155 56.260 56.048 0.096 0.000 1.146 18 H CB 0.139 29.943 29.762 0.069 0.000 1.382 18 H HN 0.295 nan 8.280 nan 0.000 0.577 19 R N 0.938 121.564 120.500 0.210 0.000 2.596 19 R HA 0.305 4.646 4.340 0.001 0.000 0.267 19 R C -2.316 174.112 176.300 0.212 0.000 1.026 19 R CA -1.782 54.402 56.100 0.139 0.000 1.087 19 R CB 0.248 30.549 30.300 0.002 0.000 1.132 19 R HN -0.006 nan 8.270 nan 0.000 0.531 20 P HA -0.062 nan 4.420 nan 0.000 0.268 20 P C 0.021 177.281 177.300 -0.067 0.000 1.208 20 P CA 0.104 63.237 63.100 0.054 0.000 0.777 20 P CB 0.519 32.227 31.700 0.014 0.000 0.875 21 R N 3.421 123.781 120.500 -0.234 0.000 2.115 21 R HA -0.149 4.191 4.340 0.001 0.000 0.230 21 R C 1.507 177.180 176.300 -1.045 0.000 1.111 21 R CA 1.557 57.114 56.100 -0.905 0.000 0.976 21 R CB -0.649 29.276 30.300 -0.624 0.000 0.870 21 R HN 0.534 nan 8.270 nan 0.000 0.445 22 E N 0.170 120.083 120.200 -0.478 0.000 2.219 22 E HA -0.289 4.061 4.350 0.001 0.000 0.198 22 E C 1.586 178.014 176.600 -0.286 0.000 0.998 22 E CA 1.244 57.443 56.400 -0.334 0.000 0.818 22 E CB -0.712 28.897 29.700 -0.151 0.000 0.741 22 E HN 0.606 nan 8.360 nan 0.000 0.477 23 Y N 1.679 121.769 120.300 -0.351 0.000 2.242 23 Y HA -0.190 4.361 4.550 0.001 0.000 0.291 23 Y C 1.867 177.681 175.900 -0.143 0.000 1.137 23 Y CA 2.109 60.131 58.100 -0.130 0.000 1.181 23 Y CB -0.177 38.315 38.460 0.053 0.000 0.989 23 Y HN 0.304 nan 8.280 nan 0.000 0.527 24 W N -1.300 119.857 121.300 -0.239 0.000 2.871 24 W HA 0.267 4.928 4.660 0.001 0.000 0.340 24 W C -0.180 175.959 176.519 -0.633 0.000 1.058 24 W CA 0.164 57.003 57.345 -0.843 0.000 1.633 24 W CB -0.496 28.703 29.460 -0.436 0.000 1.067 24 W HN 0.042 nan 8.180 nan 0.000 0.554 25 D N 2.427 122.387 120.400 -0.733 0.000 2.551 25 D HA -0.017 4.623 4.640 0.001 0.000 0.223 25 D C 1.196 177.316 176.300 -0.300 0.000 1.144 25 D CA -0.482 53.195 54.000 -0.539 0.000 1.025 25 D CB -0.574 39.801 40.800 -0.707 0.000 1.085 25 D HN 0.302 nan 8.370 nan 0.000 0.506 26 Y N 0.399 120.620 120.300 -0.132 0.000 2.497 26 Y HA 0.065 4.615 4.550 0.001 0.000 0.292 26 Y C 1.582 177.510 175.900 0.048 0.000 1.137 26 Y CA 0.422 58.517 58.100 -0.008 0.000 1.285 26 Y CB -0.352 38.169 38.460 0.102 0.000 0.991 26 Y HN 0.188 nan 8.280 nan 0.000 0.556 27 E N 0.961 121.019 120.200 -0.238 0.000 2.150 27 E HA -0.173 4.177 4.350 0.001 0.000 0.193 27 E C 2.332 178.911 176.600 -0.034 0.000 0.985 27 E CA 1.530 57.873 56.400 -0.095 0.000 0.814 27 E CB -0.119 29.471 29.700 -0.184 0.000 0.752 27 E HN 0.696 nan 8.360 nan 0.000 0.466 28 S N 0.338 115.992 115.700 -0.076 0.000 2.406 28 S HA -0.152 4.318 4.470 0.001 0.000 0.228 28 S C 1.053 175.650 174.600 -0.005 0.000 1.020 28 S CA 0.268 58.432 58.200 -0.060 0.000 0.965 28 S CB -0.457 62.676 63.200 -0.113 0.000 0.798 28 S HN 0.325 nan 8.310 nan 0.000 0.488 29 H N 1.767 120.811 119.070 -0.044 0.000 3.004 29 H HA 0.278 4.834 4.556 0.001 0.000 0.316 29 H C -0.782 174.541 175.328 -0.009 0.000 1.014 29 H CA 0.062 56.093 56.048 -0.029 0.000 1.454 29 H CB 0.466 30.221 29.762 -0.013 0.000 1.472 29 H HN 0.111 nan 8.280 nan 0.000 0.571 30 V N 6.477 126.038 119.914 -0.589 0.000 2.567 30 V HA 0.090 4.211 4.120 0.001 0.000 0.289 30 V C 0.273 175.891 176.094 -0.792 0.000 1.049 30 V CA -0.763 61.252 62.300 -0.475 0.000 0.969 30 V CB 1.564 33.263 31.823 -0.207 0.000 0.995 30 V HN 0.505 nan 8.190 nan 0.000 0.471 31 V N 3.159 122.808 119.914 -0.442 0.000 2.465 31 V HA 0.323 4.444 4.120 0.001 0.000 0.279 31 V C 0.060 175.845 176.094 -0.514 0.000 1.045 31 V CA -0.489 61.492 62.300 -0.532 0.000 0.938 31 V CB 1.508 32.952 31.823 -0.633 0.000 0.986 31 V HN 0.935 nan 8.190 nan 0.000 0.467 32 E N 3.890 123.829 120.200 -0.434 0.000 2.035 32 E HA 0.306 4.656 4.350 0.001 0.000 0.271 32 E C -1.368 175.057 176.600 -0.292 0.000 0.953 32 E CA -0.319 55.940 56.400 -0.235 0.000 0.777 32 E CB 0.478 30.122 29.700 -0.093 0.000 1.104 32 E HN 0.537 nan 8.360 nan 0.000 0.408 33 W N 3.569 124.872 121.300 0.005 0.000 2.388 33 W HA 0.432 5.092 4.660 0.001 0.000 0.308 33 W C 1.144 177.679 176.519 0.026 0.000 1.263 33 W CA -0.582 56.771 57.345 0.014 0.000 1.286 33 W CB 0.844 30.308 29.460 0.007 0.000 1.294 33 W HN 0.588 nan 8.180 nan 0.000 0.493 34 G N 2.442 111.366 108.800 0.206 0.000 2.653 34 G HA2 0.034 3.994 3.960 0.001 0.000 0.265 34 G HA3 0.034 3.994 3.960 0.001 0.000 0.265 34 G C -0.211 174.811 174.900 0.204 0.000 1.237 34 G CA -0.861 44.348 45.100 0.181 0.000 0.946 34 G HN 0.557 nan 8.290 nan 0.000 0.522 35 N N 0.282 119.073 118.700 0.152 0.000 2.415 35 N HA 0.037 4.778 4.740 0.001 0.000 0.246 35 N C 1.194 176.797 175.510 0.155 0.000 1.078 35 N CA -0.151 52.968 53.050 0.114 0.000 0.942 35 N CB 1.672 40.185 38.487 0.043 0.000 1.140 35 N HN 0.590 nan 8.380 nan 0.000 0.501 36 Q N 2.384 122.288 119.800 0.173 0.000 2.197 36 Q HA -0.229 4.112 4.340 0.001 0.000 0.211 36 Q C 0.583 176.675 176.000 0.154 0.000 0.993 36 Q CA 1.852 57.778 55.803 0.204 0.000 0.883 36 Q CB 0.129 28.937 28.738 0.116 0.000 0.916 36 Q HN 0.510 nan 8.270 nan 0.000 0.418 37 D N 0.167 120.604 120.400 0.062 0.000 2.265 37 D HA -0.145 4.496 4.640 0.001 0.000 0.208 37 D C 0.756 177.028 176.300 -0.047 0.000 0.977 37 D CA 1.111 55.117 54.000 0.011 0.000 0.871 37 D CB -0.187 40.609 40.800 -0.006 0.000 0.925 37 D HN 0.439 nan 8.370 nan 0.000 0.485 38 D N -0.644 119.671 120.400 -0.142 0.000 2.363 38 D HA -0.046 4.595 4.640 0.001 0.000 0.220 38 D C -0.064 175.941 176.300 -0.491 0.000 0.994 38 D CA 0.349 54.147 54.000 -0.337 0.000 0.890 38 D CB 0.176 40.706 40.800 -0.451 0.000 0.906 38 D HN 0.327 nan 8.370 nan 0.000 0.530 39 Y N 0.522 120.830 120.300 0.013 0.000 2.364 39 Y HA 0.386 4.936 4.550 0.001 0.000 0.340 39 Y C 0.404 176.307 175.900 0.005 0.000 0.975 39 Y CA -0.835 57.274 58.100 0.015 0.000 1.089 39 Y CB 1.553 40.026 38.460 0.023 0.000 1.192 39 Y HN -0.378 nan 8.280 nan 0.000 0.454 40 Q N 3.099 122.990 119.800 0.152 0.000 2.325 40 Q HA 0.389 4.729 4.340 0.001 0.000 0.270 40 Q C -1.462 174.586 176.000 0.080 0.000 1.020 40 Q CA -1.210 54.641 55.803 0.081 0.000 0.785 40 Q CB 2.389 31.153 28.738 0.043 0.000 1.259 40 Q HN 0.501 nan 8.270 nan 0.000 0.452 41 L N 2.554 123.799 121.223 0.036 0.000 2.410 41 L HA 0.043 4.384 4.340 0.001 0.000 0.273 41 L C 0.849 177.752 176.870 0.055 0.000 1.152 41 L CA 0.602 55.459 54.840 0.027 0.000 0.855 41 L CB 0.949 42.930 42.059 -0.129 0.000 1.129 41 L HN 0.605 nan 8.230 nan 0.000 0.463 42 V N 3.145 123.123 119.914 0.107 0.000 2.627 42 V HA 0.254 4.375 4.120 0.001 0.000 0.239 42 V C 0.608 176.778 176.094 0.128 0.000 1.077 42 V CA 0.668 63.026 62.300 0.096 0.000 1.103 42 V CB -0.079 31.792 31.823 0.080 0.000 0.802 42 V HN 0.963 nan 8.190 nan 0.000 0.482 43 R N -0.207 120.411 120.500 0.197 0.000 2.728 43 R HA 0.495 4.836 4.340 0.001 0.000 0.274 43 R C -1.219 175.263 176.300 0.304 0.000 1.030 43 R CA -0.895 55.336 56.100 0.218 0.000 0.876 43 R CB 1.699 32.076 30.300 0.129 0.000 1.259 43 R HN -0.038 nan 8.270 nan 0.000 0.468 44 K N 0.737 121.257 120.400 0.200 0.000 2.185 44 K HA 0.304 4.624 4.320 0.001 0.000 0.271 44 K C 0.125 176.675 176.600 -0.083 0.000 1.013 44 K CA -0.183 56.045 56.287 -0.099 0.000 0.943 44 K CB 0.860 33.264 32.500 -0.160 0.000 0.998 44 K HN 0.630 nan 8.250 nan 0.000 0.468 45 L N 0.934 122.054 121.223 -0.172 0.000 2.586 45 L HA 0.401 4.741 4.340 0.001 0.000 0.204 45 L C 0.897 177.701 176.870 -0.110 0.000 1.053 45 L CA -0.021 54.770 54.840 -0.082 0.000 0.856 45 L CB 0.744 42.778 42.059 -0.041 0.000 1.192 45 L HN 0.764 nan 8.230 nan 0.000 0.484 46 G N 0.339 109.035 108.800 -0.173 0.000 2.692 46 G HA2 0.686 4.646 3.960 0.001 0.000 0.291 46 G HA3 0.686 4.646 3.960 0.001 0.000 0.291 46 G C -1.606 173.196 174.900 -0.162 0.000 1.423 46 G CA -0.527 44.495 45.100 -0.129 0.000 0.843 46 G HN 0.144 nan 8.290 nan 0.000 0.486 47 R N -0.916 119.529 120.500 -0.092 0.000 2.734 47 R HA 0.841 5.182 4.340 0.001 0.000 0.271 47 R C 0.028 176.306 176.300 -0.037 0.000 1.021 47 R CA -0.565 55.490 56.100 -0.074 0.000 0.893 47 R CB 1.215 31.471 30.300 -0.073 0.000 1.244 47 R HN 0.950 nan 8.270 nan 0.000 0.464 48 G N 0.530 109.305 108.800 -0.043 0.000 3.356 48 G HA2 0.256 4.216 3.960 0.001 0.000 0.178 48 G HA3 0.256 4.216 3.960 0.001 0.000 0.178 48 G C -0.226 174.591 174.900 -0.137 0.000 1.175 48 G CA -0.650 44.401 45.100 -0.082 0.000 0.840 48 G HN 0.451 nan 8.290 nan 0.000 0.658 49 K N -1.071 119.149 120.400 -0.300 0.000 2.244 49 K HA 0.202 4.522 4.320 0.001 0.000 0.200 49 K C 0.445 176.964 176.600 -0.134 0.000 1.052 49 K CA 0.729 56.772 56.287 -0.407 0.000 0.980 49 K CB 0.308 32.194 32.500 -1.024 0.000 0.838 49 K HN 0.525 nan 8.250 nan 0.000 0.481 50 Y N -0.335 119.983 120.300 0.030 0.000 2.742 50 Y HA 0.344 4.894 4.550 0.001 0.000 0.248 50 Y C -0.222 175.708 175.900 0.049 0.000 1.132 50 Y CA -0.958 57.165 58.100 0.038 0.000 1.142 50 Y CB 1.339 39.820 38.460 0.036 0.000 1.222 50 Y HN -0.170 nan 8.280 nan 0.000 0.575 51 S N 1.131 116.908 115.700 0.128 0.000 2.580 51 S HA 0.335 4.806 4.470 0.001 0.000 0.281 51 S C -2.052 172.581 174.600 0.056 0.000 1.129 51 S CA -0.718 57.549 58.200 0.111 0.000 0.862 51 S CB 1.338 64.605 63.200 0.112 0.000 1.090 51 S HN 0.283 nan 8.310 nan 0.000 0.451 52 E N 2.018 122.259 120.200 0.067 0.000 2.222 52 E HA 0.593 4.943 4.350 0.001 0.000 0.267 52 E C -1.152 175.386 176.600 -0.103 0.000 0.884 52 E CA -0.972 55.389 56.400 -0.065 0.000 0.764 52 E CB 2.272 31.929 29.700 -0.071 0.000 1.169 52 E HN 0.368 nan 8.360 nan 0.000 0.413 53 V N 3.150 122.897 119.914 -0.278 0.000 2.483 53 V HA 0.469 4.589 4.120 0.001 0.000 0.295 53 V C -0.896 174.945 176.094 -0.421 0.000 1.035 53 V CA -0.496 61.709 62.300 -0.159 0.000 0.896 53 V CB 0.741 32.514 31.823 -0.085 0.000 0.986 53 V HN 0.518 nan 8.190 nan 0.000 0.447 54 F N 1.727 121.725 119.950 0.079 0.000 2.563 54 F HA 0.471 4.999 4.527 0.001 0.000 0.316 54 F C 0.287 176.159 175.800 0.120 0.000 1.076 54 F CA -0.741 57.310 58.000 0.085 0.000 0.921 54 F CB 1.722 40.766 39.000 0.073 0.000 1.209 54 F HN 0.478 nan 8.300 nan 0.000 0.462 55 E N 1.675 122.056 120.200 0.302 0.000 2.313 55 E HA 0.641 4.991 4.350 0.001 0.000 0.276 55 E C -1.207 175.524 176.600 0.219 0.000 1.031 55 E CA -0.351 56.210 56.400 0.269 0.000 0.857 55 E CB 1.035 30.846 29.700 0.185 0.000 1.040 55 E HN 0.728 nan 8.360 nan 0.000 0.408 56 A N 4.612 127.542 122.820 0.183 0.000 2.479 56 A HA 0.585 4.905 4.320 0.001 0.000 0.296 56 A C -1.269 176.396 177.584 0.135 0.000 1.121 56 A CA -0.823 51.308 52.037 0.156 0.000 0.743 56 A CB 1.207 20.309 19.000 0.171 0.000 1.323 56 A HN 0.566 nan 8.150 nan 0.000 0.415 57 I N 1.882 122.532 120.570 0.133 0.000 2.404 57 I HA 0.253 4.423 4.170 0.001 0.000 0.293 57 I C -0.265 175.943 176.117 0.152 0.000 0.992 57 I CA -0.645 60.722 61.300 0.112 0.000 1.149 57 I CB 1.423 39.455 38.000 0.054 0.000 1.315 57 I HN 0.703 nan 8.210 nan 0.000 0.446 58 N N 6.960 125.746 118.700 0.142 0.000 2.402 58 N HA 0.141 4.882 4.740 0.001 0.000 0.252 58 N C 0.998 176.464 175.510 -0.072 0.000 1.118 58 N CA -0.227 52.805 53.050 -0.030 0.000 0.945 58 N CB 0.539 39.045 38.487 0.032 0.000 1.147 58 N HN 0.571 nan 8.380 nan 0.000 0.495 59 I N 0.887 121.390 120.570 -0.111 0.000 3.550 59 I HA -0.012 4.159 4.170 0.001 0.000 0.295 59 I C 1.278 177.351 176.117 -0.074 0.000 1.291 59 I CA 0.425 61.683 61.300 -0.069 0.000 1.298 59 I CB -0.832 37.134 38.000 -0.057 0.000 1.026 59 I HN 0.393 nan 8.210 nan 0.000 0.491 60 T N 0.399 114.892 114.554 -0.101 0.000 2.851 60 T HA -0.060 4.290 4.350 0.001 0.000 0.262 60 T C 1.221 175.893 174.700 -0.047 0.000 1.043 60 T CA 1.417 63.470 62.100 -0.078 0.000 1.140 60 T CB -0.439 68.371 68.868 -0.098 0.000 0.872 60 T HN 0.618 nan 8.240 nan 0.000 0.446 61 N N -0.054 118.623 118.700 -0.037 0.000 2.232 61 N HA 0.190 4.930 4.740 0.001 0.000 0.240 61 N C 0.014 175.521 175.510 -0.005 0.000 1.307 61 N CA -0.436 52.604 53.050 -0.016 0.000 0.859 61 N CB -0.505 37.977 38.487 -0.009 0.000 1.260 61 N HN 0.230 nan 8.380 nan 0.000 0.501 62 N N 0.466 119.162 118.700 -0.006 0.000 2.681 62 N HA -0.206 4.534 4.740 0.001 0.000 0.250 62 N C -1.071 174.447 175.510 0.014 0.000 1.133 62 N CA 0.845 53.897 53.050 0.003 0.000 0.732 62 N CB -0.833 37.654 38.487 0.000 0.000 1.107 62 N HN 0.673 nan 8.380 nan 0.000 0.559 63 E N 1.198 121.414 120.200 0.027 0.000 2.351 63 E HA 0.034 4.384 4.350 0.001 0.000 0.266 63 E C 0.500 177.137 176.600 0.061 0.000 1.031 63 E CA 0.081 56.509 56.400 0.047 0.000 0.911 63 E CB 0.621 30.365 29.700 0.073 0.000 0.986 63 E HN 0.093 nan 8.360 nan 0.000 0.446 64 K N 2.725 123.142 120.400 0.029 0.000 2.448 64 K HA 0.093 4.414 4.320 0.001 0.000 0.278 64 K C -0.401 176.256 176.600 0.095 0.000 1.009 64 K CA -0.191 56.101 56.287 0.008 0.000 0.995 64 K CB 0.385 32.813 32.500 -0.119 0.000 0.917 64 K HN 0.329 nan 8.250 nan 0.000 0.481 65 V N -0.559 119.446 119.914 0.150 0.000 3.182 65 V HA 0.855 4.975 4.120 0.001 0.000 0.308 65 V C -1.307 174.960 176.094 0.287 0.000 1.240 65 V CA -1.174 61.258 62.300 0.219 0.000 1.063 65 V CB 1.614 33.535 31.823 0.164 0.000 1.076 65 V HN 0.790 nan 8.190 nan 0.000 0.446 66 A N 0.642 123.622 122.820 0.265 0.000 2.331 66 A HA 0.881 5.202 4.320 0.001 0.000 0.320 66 A C -0.872 176.851 177.584 0.231 0.000 1.138 66 A CA -0.686 51.506 52.037 0.259 0.000 0.790 66 A CB 1.592 20.690 19.000 0.163 0.000 1.206 66 A HN 1.353 nan 8.150 nan 0.000 0.470 67 V N 2.682 122.733 119.914 0.228 0.000 2.409 67 V HA 0.405 4.526 4.120 0.001 0.000 0.291 67 V C 0.053 176.311 176.094 0.274 0.000 1.020 67 V CA -0.582 61.821 62.300 0.172 0.000 0.848 67 V CB 1.585 33.467 31.823 0.098 0.000 0.990 67 V HN 0.893 nan 8.190 nan 0.000 0.430 68 K N 5.291 125.841 120.400 0.250 0.000 2.293 68 K HA 0.630 4.951 4.320 0.001 0.000 0.267 68 K C -1.046 175.683 176.600 0.214 0.000 1.010 68 K CA -0.482 55.965 56.287 0.267 0.000 0.875 68 K CB 0.931 33.660 32.500 0.383 0.000 1.106 68 K HN 0.632 nan 8.250 nan 0.000 0.450 69 I N 6.759 127.478 120.570 0.247 0.000 2.312 69 I HA 0.225 4.396 4.170 0.001 0.000 0.290 69 I C -0.230 175.994 176.117 0.179 0.000 1.008 69 I CA -0.791 60.633 61.300 0.208 0.000 1.226 69 I CB 0.913 39.060 38.000 0.246 0.000 1.371 69 I HN 0.373 nan 8.210 nan 0.000 0.468 70 L N 5.630 126.944 121.223 0.152 0.000 2.357 70 L HA 0.491 4.832 4.340 0.001 0.000 0.273 70 L C 0.413 177.360 176.870 0.129 0.000 1.080 70 L CA -1.103 53.823 54.840 0.144 0.000 0.803 70 L CB 0.481 42.621 42.059 0.136 0.000 1.174 70 L HN 0.529 nan 8.230 nan 0.000 0.443 71 K N 1.272 121.754 120.400 0.137 0.000 2.397 71 K HA 0.125 4.445 4.320 0.001 0.000 0.265 71 K C -2.168 174.473 176.600 0.068 0.000 0.982 71 K CA -1.293 55.056 56.287 0.105 0.000 0.931 71 K CB -0.072 32.503 32.500 0.124 0.000 0.943 71 K HN 0.352 nan 8.250 nan 0.000 0.501 72 P HA -0.076 nan 4.420 nan 0.000 0.261 72 P C -0.852 176.456 177.300 0.013 0.000 1.183 72 P CA 0.173 63.288 63.100 0.025 0.000 0.761 72 P CB 0.499 32.204 31.700 0.008 0.000 0.785 73 V N 4.293 124.228 119.914 0.035 0.000 2.769 73 V HA 0.288 4.408 4.120 0.001 0.000 0.312 73 V C -0.206 175.915 176.094 0.044 0.000 1.061 73 V CA -1.193 61.129 62.300 0.037 0.000 0.931 73 V CB 1.727 33.590 31.823 0.065 0.000 1.010 73 V HN 0.373 nan 8.190 nan 0.000 0.433 74 K N 4.982 125.406 120.400 0.040 0.000 2.366 74 K HA -0.107 4.213 4.320 0.001 0.000 0.272 74 K C 1.287 177.935 176.600 0.079 0.000 1.151 74 K CA 0.676 56.996 56.287 0.055 0.000 1.173 74 K CB 0.159 32.695 32.500 0.060 0.000 0.853 74 K HN 0.732 nan 8.250 nan 0.000 0.473 75 K N 4.284 124.732 120.400 0.081 0.000 2.090 75 K HA -0.368 3.953 4.320 0.001 0.000 0.218 75 K C 1.832 178.511 176.600 0.131 0.000 1.055 75 K CA 2.472 58.822 56.287 0.105 0.000 0.941 75 K CB -0.056 32.500 32.500 0.094 0.000 0.722 75 K HN 0.508 nan 8.250 nan 0.000 0.458 76 K N 0.987 121.472 120.400 0.142 0.000 2.063 76 K HA -0.234 4.087 4.320 0.001 0.000 0.208 76 K C 2.236 178.956 176.600 0.199 0.000 1.048 76 K CA 2.127 58.541 56.287 0.212 0.000 0.928 76 K CB -0.195 32.434 32.500 0.216 0.000 0.713 76 K HN 0.243 nan 8.250 nan 0.000 0.442 77 K N 0.322 120.801 120.400 0.132 0.000 2.113 77 K HA -0.158 4.163 4.320 0.001 0.000 0.208 77 K C 1.842 178.467 176.600 0.042 0.000 1.047 77 K CA 1.640 57.969 56.287 0.071 0.000 0.928 77 K CB -0.032 32.509 32.500 0.069 0.000 0.716 77 K HN 0.177 nan 8.250 nan 0.000 0.446 78 I N 1.329 121.946 120.570 0.079 0.000 2.286 78 I HA -0.176 3.994 4.170 0.001 0.000 0.245 78 I C 1.939 178.097 176.117 0.069 0.000 1.104 78 I CA 1.292 62.639 61.300 0.077 0.000 1.397 78 I CB -1.194 36.873 38.000 0.112 0.000 1.072 78 I HN 0.167 nan 8.210 nan 0.000 0.417 79 K N 0.749 121.221 120.400 0.121 0.000 2.059 79 K HA -0.250 4.070 4.320 0.001 0.000 0.212 79 K C 2.294 178.941 176.600 0.079 0.000 1.050 79 K CA 1.819 58.211 56.287 0.175 0.000 0.927 79 K CB -0.290 32.391 32.500 0.302 0.000 0.714 79 K HN 0.221 nan 8.250 nan 0.000 0.447 80 R N 1.406 121.827 120.500 -0.132 0.000 2.083 80 R HA -0.218 4.123 4.340 0.001 0.000 0.237 80 R C 2.318 178.501 176.300 -0.196 0.000 1.137 80 R CA 2.088 57.863 56.100 -0.542 0.000 0.951 80 R CB -0.110 29.673 30.300 -0.862 0.000 0.851 80 R HN 0.300 nan 8.270 nan 0.000 0.434 81 E N 0.211 120.351 120.200 -0.099 0.000 2.051 81 E HA -0.191 4.159 4.350 0.001 0.000 0.192 81 E C 1.998 178.579 176.600 -0.031 0.000 0.991 81 E CA 1.509 57.896 56.400 -0.021 0.000 0.799 81 E CB -0.131 29.595 29.700 0.043 0.000 0.748 81 E HN 0.441 nan 8.360 nan 0.000 0.449 82 I N 0.697 121.243 120.570 -0.040 0.000 2.179 82 I HA -0.246 3.924 4.170 0.001 0.000 0.242 82 I C 2.557 178.584 176.117 -0.150 0.000 1.088 82 I CA 1.194 62.442 61.300 -0.087 0.000 1.357 82 I CB -0.198 37.757 38.000 -0.075 0.000 1.051 82 I HN 0.069 nan 8.210 nan 0.000 0.409 83 K N 1.559 121.869 120.400 -0.151 0.000 2.057 83 K HA -0.104 4.216 4.320 0.001 0.000 0.207 83 K C 1.855 178.372 176.600 -0.138 0.000 1.049 83 K CA 1.586 57.740 56.287 -0.222 0.000 0.931 83 K CB -0.442 31.998 32.500 -0.101 0.000 0.714 83 K HN 0.247 nan 8.250 nan 0.000 0.440 84 I N 0.361 120.867 120.570 -0.108 0.000 2.163 84 I HA -0.323 3.848 4.170 0.001 0.000 0.243 84 I C 2.081 178.037 176.117 -0.267 0.000 1.085 84 I CA 1.303 62.468 61.300 -0.226 0.000 1.347 84 I CB -0.236 37.612 38.000 -0.254 0.000 1.044 84 I HN 0.133 nan 8.210 nan 0.000 0.408 85 L N 0.107 121.198 121.223 -0.221 0.000 2.056 85 L HA -0.194 4.146 4.340 0.001 0.000 0.207 85 L C 2.458 179.215 176.870 -0.189 0.000 1.078 85 L CA 1.393 56.087 54.840 -0.243 0.000 0.749 85 L CB -0.542 41.444 42.059 -0.122 0.000 0.901 85 L HN 0.235 nan 8.230 nan 0.000 0.433 86 E N -0.104 119.995 120.200 -0.168 0.000 2.106 86 E HA -0.186 4.165 4.350 0.001 0.000 0.192 86 E C 1.894 178.436 176.600 -0.096 0.000 0.984 86 E CA 0.951 57.271 56.400 -0.133 0.000 0.806 86 E CB -0.086 29.516 29.700 -0.163 0.000 0.750 86 E HN 0.428 nan 8.360 nan 0.000 0.458 87 N N 0.645 119.275 118.700 -0.117 0.000 2.166 87 N HA -0.111 4.630 4.740 0.001 0.000 0.186 87 N C 1.566 177.093 175.510 0.028 0.000 1.019 87 N CA 0.949 53.981 53.050 -0.029 0.000 0.856 87 N CB -0.025 38.392 38.487 -0.118 0.000 0.993 87 N HN 0.183 nan 8.380 nan 0.000 0.426 88 L N 0.088 121.270 121.223 -0.070 0.000 2.592 88 L HA 0.166 4.506 4.340 0.001 0.000 0.227 88 L C 0.824 177.692 176.870 -0.002 0.000 1.127 88 L CA -0.220 54.616 54.840 -0.007 0.000 0.884 88 L CB 0.032 41.917 42.059 -0.290 0.000 1.065 88 L HN -0.031 nan 8.230 nan 0.000 0.457 89 R N 0.419 120.894 120.500 -0.041 0.000 2.570 89 R HA 0.215 4.555 4.340 0.001 0.000 0.277 89 R C 1.244 177.518 176.300 -0.043 0.000 1.039 89 R CA 1.165 57.232 56.100 -0.054 0.000 1.065 89 R CB 0.360 30.631 30.300 -0.047 0.000 0.964 89 R HN 0.265 nan 8.270 nan 0.000 0.428 90 G N 2.090 110.839 108.800 -0.085 0.000 2.225 90 G HA2 -0.261 3.699 3.960 0.001 0.000 0.254 90 G HA3 -0.261 3.699 3.960 0.001 0.000 0.254 90 G C 0.456 175.202 174.900 -0.256 0.000 0.988 90 G CA -0.097 44.934 45.100 -0.116 0.000 0.625 90 G HN 0.960 nan 8.290 nan 0.000 0.527 91 G N 1.051 109.599 108.800 -0.420 0.000 2.614 91 G HA2 0.500 4.460 3.960 0.001 0.000 0.239 91 G HA3 0.500 4.460 3.960 0.001 0.000 0.239 91 G C -1.523 173.041 174.900 -0.561 0.000 1.240 91 G CA -0.037 44.454 45.100 -1.014 0.000 0.842 91 G HN 0.342 nan 8.290 nan 0.000 0.584 92 P HA 0.072 nan 4.420 nan 0.000 0.266 92 P C -0.313 176.874 177.300 -0.188 0.000 1.215 92 P CA -0.098 62.833 63.100 -0.282 0.000 0.763 92 P CB 0.559 32.117 31.700 -0.236 0.000 0.806 93 N N 0.790 119.415 118.700 -0.125 0.000 2.782 93 N HA -0.159 4.581 4.740 0.001 0.000 0.251 93 N C -0.243 175.252 175.510 -0.026 0.000 1.101 93 N CA 0.870 53.876 53.050 -0.073 0.000 0.764 93 N CB -1.971 36.464 38.487 -0.086 0.000 1.122 93 N HN 0.550 nan 8.380 nan 0.000 0.561 94 I N 0.953 121.501 120.570 -0.037 0.000 2.336 94 I HA 0.249 4.420 4.170 0.001 0.000 0.292 94 I C 1.055 177.172 176.117 -0.000 0.000 0.991 94 I CA -1.023 60.288 61.300 0.018 0.000 1.227 94 I CB 1.081 39.021 38.000 -0.099 0.000 1.366 94 I HN -0.041 nan 8.210 nan 0.000 0.466 95 I N 5.905 126.518 120.570 0.071 0.000 2.845 95 I HA -0.111 4.059 4.170 0.001 0.000 0.296 95 I C 0.304 176.458 176.117 0.062 0.000 1.216 95 I CA 1.128 62.453 61.300 0.042 0.000 1.438 95 I CB 0.518 38.505 38.000 -0.021 0.000 1.342 95 I HN 0.523 nan 8.210 nan 0.000 0.577 96 T N 8.827 123.437 114.554 0.093 0.000 2.738 96 T HA 0.322 4.672 4.350 0.001 0.000 0.298 96 T C -0.279 174.508 174.700 0.146 0.000 0.962 96 T CA -0.490 61.654 62.100 0.073 0.000 0.972 96 T CB 0.416 69.304 68.868 0.034 0.000 0.928 96 T HN 0.447 nan 8.240 nan 0.000 0.474 97 L N 3.643 124.914 121.223 0.080 0.000 2.410 97 L HA 0.479 4.819 4.340 0.001 0.000 0.273 97 L C 1.069 177.896 176.870 -0.071 0.000 1.144 97 L CA 0.340 55.139 54.840 -0.069 0.000 0.863 97 L CB 0.252 42.210 42.059 -0.169 0.000 1.140 97 L HN 0.748 nan 8.230 nan 0.000 0.463 98 A N 3.221 125.987 122.820 -0.090 0.000 2.014 98 A HA 0.258 4.578 4.320 0.001 0.000 0.210 98 A C 0.353 177.915 177.584 -0.036 0.000 1.188 98 A CA 0.536 52.555 52.037 -0.030 0.000 0.731 98 A CB -0.073 18.942 19.000 0.024 0.000 0.858 98 A HN 0.721 nan 8.150 nan 0.000 0.464 99 D N -2.295 118.036 120.400 -0.115 0.000 2.694 99 D HA 0.490 5.130 4.640 0.001 0.000 0.260 99 D C -1.959 174.242 176.300 -0.166 0.000 1.250 99 D CA -0.311 53.644 54.000 -0.075 0.000 0.763 99 D CB 1.064 41.914 40.800 0.085 0.000 1.311 99 D HN 0.036 nan 8.370 nan 0.000 0.420 100 I N 1.260 121.763 120.570 -0.111 0.000 2.478 100 I HA 0.513 4.684 4.170 0.001 0.000 0.287 100 I C -0.188 175.971 176.117 0.071 0.000 1.042 100 I CA -0.954 60.263 61.300 -0.138 0.000 1.067 100 I CB 1.824 39.613 38.000 -0.353 0.000 1.233 100 I HN 0.230 nan 8.210 nan 0.000 0.431 101 V N 1.851 121.862 119.914 0.163 0.000 3.074 101 V HA 0.642 4.762 4.120 0.001 0.000 0.314 101 V C -0.596 175.701 176.094 0.339 0.000 1.117 101 V CA -0.998 61.474 62.300 0.287 0.000 1.014 101 V CB 2.090 34.035 31.823 0.203 0.000 1.057 101 V HN 0.592 nan 8.190 nan 0.000 0.438 102 K N 1.939 122.476 120.400 0.228 0.000 2.172 102 K HA 0.289 4.609 4.320 0.001 0.000 0.276 102 K C -0.407 176.212 176.600 0.033 0.000 1.013 102 K CA -0.470 55.848 56.287 0.051 0.000 0.913 102 K CB 1.175 33.576 32.500 -0.166 0.000 1.055 102 K HN 0.987 nan 8.250 nan 0.000 0.461 103 D N 3.627 124.039 120.400 0.020 0.000 2.443 103 D HA 0.006 4.646 4.640 0.001 0.000 0.239 103 D C -1.826 174.466 176.300 -0.012 0.000 1.136 103 D CA -1.397 52.611 54.000 0.012 0.000 0.879 103 D CB 1.314 42.126 40.800 0.020 0.000 1.195 103 D HN 0.167 nan 8.370 nan 0.000 0.443 104 P HA -0.028 nan 4.420 nan 0.000 0.227 104 P C 1.296 178.582 177.300 -0.023 0.000 1.161 104 P CA 0.166 63.255 63.100 -0.019 0.000 0.788 104 P CB 0.468 32.157 31.700 -0.018 0.000 0.822 105 V N 0.299 120.201 119.914 -0.020 0.000 2.365 105 V HA -0.099 4.022 4.120 0.001 0.000 0.232 105 V C 2.244 178.328 176.094 -0.016 0.000 1.065 105 V CA 2.350 64.641 62.300 -0.015 0.000 1.054 105 V CB -1.333 30.485 31.823 -0.008 0.000 0.685 105 V HN 0.148 nan 8.190 nan 0.000 0.480 106 S N -0.654 115.040 115.700 -0.009 0.000 2.558 106 S HA 0.011 4.481 4.470 0.001 0.000 0.217 106 S C 1.086 175.669 174.600 -0.028 0.000 0.975 106 S CA 0.012 58.206 58.200 -0.010 0.000 0.912 106 S CB 0.098 63.302 63.200 0.006 0.000 0.776 106 S HN 0.476 nan 8.310 nan 0.000 0.526 107 R N 0.587 121.063 120.500 -0.040 0.000 3.954 107 R HA -0.128 4.212 4.340 0.001 0.000 0.422 107 R C 0.219 176.477 176.300 -0.071 0.000 1.091 107 R CA 1.308 57.359 56.100 -0.082 0.000 1.168 107 R CB -3.612 26.618 30.300 -0.117 0.000 1.752 107 R HN 0.809 nan 8.270 nan 0.000 0.547 108 T N 0.614 115.162 114.554 -0.010 0.000 2.856 108 T HA 0.307 4.657 4.350 0.001 0.000 0.329 108 T C -1.799 172.952 174.700 0.085 0.000 1.094 108 T CA -0.862 61.262 62.100 0.039 0.000 1.112 108 T CB 0.800 69.703 68.868 0.059 0.000 1.009 108 T HN 0.044 nan 8.240 nan 0.000 0.550 109 P HA 0.462 nan 4.420 nan 0.000 0.278 109 P C -1.245 176.159 177.300 0.172 0.000 1.238 109 P CA -0.589 62.675 63.100 0.274 0.000 0.794 109 P CB 0.796 32.707 31.700 0.353 0.000 0.955 110 A N 4.078 126.991 122.820 0.154 0.000 2.319 110 A HA 0.593 4.914 4.320 0.001 0.000 0.310 110 A C -0.350 177.216 177.584 -0.030 0.000 1.152 110 A CA -0.815 51.264 52.037 0.070 0.000 0.783 110 A CB 0.585 19.619 19.000 0.055 0.000 1.184 110 A HN 0.447 nan 8.150 nan 0.000 0.474 111 L N 2.751 123.909 121.223 -0.109 0.000 2.292 111 L HA 0.466 4.807 4.340 0.001 0.000 0.284 111 L C -0.603 175.965 176.870 -0.503 0.000 1.065 111 L CA -0.867 53.743 54.840 -0.382 0.000 0.806 111 L CB 1.489 43.203 42.059 -0.575 0.000 1.175 111 L HN 0.390 nan 8.230 nan 0.000 0.431 112 V N 4.026 123.615 119.914 -0.542 0.000 2.294 112 V HA 0.332 4.452 4.120 0.001 0.000 0.272 112 V C -0.171 175.714 176.094 -0.349 0.000 1.027 112 V CA -0.248 61.799 62.300 -0.423 0.000 0.823 112 V CB 0.411 31.899 31.823 -0.558 0.000 1.030 112 V HN 0.378 nan 8.190 nan 0.000 0.457 113 F N 2.410 122.330 119.950 -0.050 0.000 2.432 113 F HA 0.436 4.964 4.527 0.001 0.000 0.329 113 F C 1.000 176.806 175.800 0.009 0.000 1.076 113 F CA -1.209 56.779 58.000 -0.020 0.000 1.018 113 F CB 0.989 39.980 39.000 -0.014 0.000 1.201 113 F HN 0.622 nan 8.300 nan 0.000 0.489 114 E N 1.530 121.868 120.200 0.230 0.000 2.481 114 E HA -0.114 4.236 4.350 0.001 0.000 0.263 114 E C -0.557 176.140 176.600 0.161 0.000 0.992 114 E CA -0.209 56.286 56.400 0.160 0.000 0.938 114 E CB 0.437 30.199 29.700 0.104 0.000 0.933 114 E HN 0.586 nan 8.360 nan 0.000 0.453 115 H N 2.514 121.629 119.070 0.075 0.000 2.511 115 H HA 0.332 4.888 4.556 0.001 0.000 0.346 115 H C -1.034 174.310 175.328 0.027 0.000 1.128 115 H CA -0.493 55.589 56.048 0.057 0.000 1.342 115 H CB 1.170 30.967 29.762 0.058 0.000 1.470 115 H HN 0.359 nan 8.280 nan 0.000 0.546 116 V N 4.262 123.949 119.914 -0.379 0.000 2.876 116 V HA 0.067 4.188 4.120 0.001 0.000 0.312 116 V C 0.257 176.263 176.094 -0.147 0.000 1.085 116 V CA -1.270 60.944 62.300 -0.143 0.000 0.945 116 V CB 1.653 33.398 31.823 -0.129 0.000 1.017 116 V HN 0.906 nan 8.190 nan 0.000 0.428 117 N N 2.653 121.389 118.700 0.060 0.000 2.030 117 N HA -0.180 4.561 4.740 0.001 0.000 0.292 117 N C 1.016 176.509 175.510 -0.027 0.000 1.315 117 N CA 0.685 53.780 53.050 0.076 0.000 0.810 117 N CB 0.197 38.756 38.487 0.119 0.000 1.048 117 N HN 0.886 nan 8.380 nan 0.000 0.492 118 N N 2.587 121.274 118.700 -0.022 0.000 2.461 118 N HA -0.049 4.691 4.740 0.001 0.000 0.188 118 N C -0.710 174.747 175.510 -0.088 0.000 1.134 118 N CA 0.046 53.039 53.050 -0.095 0.000 0.878 118 N CB 0.342 38.815 38.487 -0.022 0.000 0.972 118 N HN 0.405 nan 8.380 nan 0.000 0.456 119 T N 1.207 115.726 114.554 -0.058 0.000 2.799 119 T HA 0.131 4.481 4.350 0.001 0.000 0.286 119 T C -0.628 174.032 174.700 -0.068 0.000 0.973 119 T CA -0.571 61.502 62.100 -0.044 0.000 1.035 119 T CB 1.394 70.256 68.868 -0.009 0.000 0.932 119 T HN 0.328 nan 8.240 nan 0.000 0.469 120 D N 1.426 121.783 120.400 -0.072 0.000 2.294 120 D HA 0.200 4.840 4.640 0.001 0.000 0.250 120 D C 0.947 177.240 176.300 -0.011 0.000 1.058 120 D CA -0.863 53.100 54.000 -0.062 0.000 0.950 120 D CB 0.474 41.214 40.800 -0.100 0.000 1.158 120 D HN 0.245 nan 8.370 nan 0.000 0.453 121 F N 0.629 120.462 119.950 -0.194 0.000 2.120 121 F HA -0.151 4.377 4.527 0.001 0.000 0.300 121 F C 2.178 177.721 175.800 -0.429 0.000 1.095 121 F CA 1.656 59.527 58.000 -0.215 0.000 1.249 121 F CB -0.291 38.647 39.000 -0.104 0.000 0.995 121 F HN 0.501 nan 8.300 nan 0.000 0.480 122 K N -0.020 120.160 120.400 -0.367 0.000 2.113 122 K HA -0.255 4.065 4.320 0.001 0.000 0.208 122 K C 2.005 178.158 176.600 -0.745 0.000 1.047 122 K CA 1.944 57.846 56.287 -0.641 0.000 0.928 122 K CB -0.196 32.213 32.500 -0.152 0.000 0.716 122 K HN 0.452 nan 8.250 nan 0.000 0.446 123 Q N -0.181 119.366 119.800 -0.422 0.000 2.224 123 Q HA -0.156 4.185 4.340 0.001 0.000 0.203 123 Q C 1.929 177.721 176.000 -0.347 0.000 0.970 123 Q CA 1.077 56.697 55.803 -0.305 0.000 0.865 123 Q CB 0.049 28.691 28.738 -0.159 0.000 0.922 123 Q HN 0.313 nan 8.270 nan 0.000 0.445 124 L N -1.417 119.518 121.223 -0.481 0.000 2.609 124 L HA 0.024 4.365 4.340 0.001 0.000 0.230 124 L C 1.621 178.345 176.870 -0.243 0.000 1.064 124 L CA 0.300 54.959 54.840 -0.302 0.000 0.873 124 L CB 0.001 41.899 42.059 -0.269 0.000 1.139 124 L HN 0.099 nan 8.230 nan 0.000 0.490 125 Y N -0.039 120.064 120.300 -0.328 0.000 2.578 125 Y HA 0.174 4.724 4.550 0.001 0.000 0.297 125 Y C 1.638 177.455 175.900 -0.138 0.000 1.176 125 Y CA 0.287 58.205 58.100 -0.304 0.000 1.315 125 Y CB -1.803 36.313 38.460 -0.573 0.000 1.031 125 Y HN 0.530 nan 8.280 nan 0.000 0.524 126 Q N -0.500 119.393 119.800 0.156 0.000 2.319 126 Q HA 0.129 4.469 4.340 0.001 0.000 0.202 126 Q C 0.661 176.719 176.000 0.097 0.000 0.896 126 Q CA 0.730 56.615 55.803 0.137 0.000 0.942 126 Q CB -0.233 28.581 28.738 0.126 0.000 1.083 126 Q HN 0.311 nan 8.270 nan 0.000 0.510 127 T N 0.832 115.429 114.554 0.071 0.000 3.148 127 T HA 0.208 4.559 4.350 0.001 0.000 0.253 127 T C 0.357 175.137 174.700 0.133 0.000 1.134 127 T CA 0.218 62.369 62.100 0.085 0.000 1.051 127 T CB 0.012 68.918 68.868 0.064 0.000 0.959 127 T HN 0.164 nan 8.240 nan 0.000 0.525 128 L N 1.979 123.286 121.223 0.140 0.000 2.331 128 L HA 0.458 4.798 4.340 0.001 0.000 0.275 128 L C 0.970 177.950 176.870 0.184 0.000 1.022 128 L CA -1.045 53.907 54.840 0.187 0.000 0.812 128 L CB 1.422 43.601 42.059 0.199 0.000 1.257 128 L HN 0.131 nan 8.230 nan 0.000 0.435 129 T N -3.503 111.172 114.554 0.202 0.000 2.816 129 T HA 0.042 4.392 4.350 0.001 0.000 0.282 129 T C 0.750 175.537 174.700 0.145 0.000 0.993 129 T CA -0.571 61.641 62.100 0.186 0.000 0.994 129 T CB 1.322 70.298 68.868 0.181 0.000 1.025 129 T HN 0.653 nan 8.240 nan 0.000 0.529 130 D N -0.569 119.894 120.400 0.105 0.000 2.116 130 D HA -0.221 4.419 4.640 0.001 0.000 0.193 130 D C 1.592 177.930 176.300 0.062 0.000 0.998 130 D CA 1.652 55.674 54.000 0.038 0.000 0.836 130 D CB -0.556 40.257 40.800 0.021 0.000 0.951 130 D HN 0.716 nan 8.370 nan 0.000 0.449 131 Y N 0.905 121.204 120.300 -0.002 0.000 2.145 131 Y HA -0.179 4.372 4.550 0.001 0.000 0.286 131 Y C 1.935 177.850 175.900 0.026 0.000 1.145 131 Y CA 2.105 60.193 58.100 -0.021 0.000 1.148 131 Y CB -0.114 38.326 38.460 -0.034 0.000 0.981 131 Y HN -0.058 nan 8.280 nan 0.000 0.507 132 D N 0.202 120.764 120.400 0.270 0.000 2.178 132 D HA -0.172 4.468 4.640 0.001 0.000 0.202 132 D C 2.275 178.741 176.300 0.276 0.000 0.974 132 D CA 1.487 55.641 54.000 0.256 0.000 0.841 132 D CB -0.199 40.826 40.800 0.376 0.000 0.953 132 D HN 0.460 nan 8.370 nan 0.000 0.478 133 I N 0.788 121.490 120.570 0.219 0.000 2.142 133 I HA -0.267 3.904 4.170 0.001 0.000 0.240 133 I C 2.506 178.745 176.117 0.203 0.000 1.078 133 I CA 1.115 62.557 61.300 0.236 0.000 1.343 133 I CB -0.132 37.939 38.000 0.119 0.000 1.046 133 I HN -0.101 nan 8.210 nan 0.000 0.405 134 R N 0.022 120.512 120.500 -0.016 0.000 2.091 134 R HA -0.213 4.127 4.340 0.001 0.000 0.238 134 R C 2.314 178.633 176.300 0.030 0.000 1.136 134 R CA 1.802 57.773 56.100 -0.215 0.000 0.959 134 R CB -0.574 29.305 30.300 -0.702 0.000 0.856 134 R HN 0.265 nan 8.270 nan 0.000 0.437 135 F N 0.098 119.911 119.950 -0.228 0.000 2.102 135 F HA -0.232 4.296 4.527 0.001 0.000 0.298 135 F C 1.604 177.350 175.800 -0.090 0.000 1.105 135 F CA 1.441 59.281 58.000 -0.266 0.000 1.239 135 F CB -0.155 38.582 39.000 -0.440 0.000 0.991 135 F HN -0.055 nan 8.300 nan 0.000 0.474 136 Y N -0.633 119.751 120.300 0.140 0.000 2.373 136 Y HA -0.125 4.425 4.550 0.001 0.000 0.293 136 Y C 2.423 178.283 175.900 -0.067 0.000 1.129 136 Y CA 0.775 58.878 58.100 0.005 0.000 1.226 136 Y CB -0.659 37.907 38.460 0.177 0.000 1.000 136 Y HN 0.084 nan 8.280 nan 0.000 0.549 137 M N -1.929 117.818 119.600 0.244 0.000 2.200 137 M HA -0.236 4.244 4.480 0.001 0.000 0.265 137 M C 1.942 178.304 176.300 0.103 0.000 1.066 137 M CA 1.498 56.964 55.300 0.275 0.000 1.127 137 M CB -1.062 31.870 32.600 0.552 0.000 1.379 137 M HN 0.356 nan 8.290 nan 0.000 0.420 138 Y N 1.742 121.958 120.300 -0.139 0.000 2.145 138 Y HA -0.224 4.326 4.550 0.001 0.000 0.286 138 Y C 2.304 177.947 175.900 -0.428 0.000 1.145 138 Y CA 1.678 59.429 58.100 -0.581 0.000 1.148 138 Y CB -0.017 38.054 38.460 -0.648 0.000 0.981 138 Y HN 0.199 nan 8.280 nan 0.000 0.507 139 E N 0.470 120.508 120.200 -0.270 0.000 2.097 139 E HA -0.238 4.113 4.350 0.001 0.000 0.196 139 E C 2.313 178.765 176.600 -0.247 0.000 1.000 139 E CA 1.808 58.047 56.400 -0.269 0.000 0.804 139 E CB -0.599 28.969 29.700 -0.221 0.000 0.740 139 E HN 0.609 nan 8.360 nan 0.000 0.454 140 I N 0.815 121.255 120.570 -0.216 0.000 2.208 140 I HA -0.281 3.890 4.170 0.001 0.000 0.245 140 I C 2.481 178.459 176.117 -0.231 0.000 1.097 140 I CA 0.832 62.003 61.300 -0.215 0.000 1.363 140 I CB -0.342 37.542 38.000 -0.194 0.000 1.051 140 I HN 0.048 nan 8.210 nan 0.000 0.413 141 L N 0.507 121.554 121.223 -0.293 0.000 2.042 141 L HA -0.248 4.093 4.340 0.001 0.000 0.210 141 L C 2.611 179.269 176.870 -0.353 0.000 1.076 141 L CA 1.578 56.217 54.840 -0.336 0.000 0.749 141 L CB -0.628 41.136 42.059 -0.493 0.000 0.893 141 L HN 0.193 nan 8.230 nan 0.000 0.432 142 K N -0.083 120.062 120.400 -0.425 0.000 2.063 142 K HA -0.191 4.129 4.320 0.001 0.000 0.208 142 K C 2.205 178.705 176.600 -0.167 0.000 1.048 142 K CA 1.482 57.583 56.287 -0.309 0.000 0.928 142 K CB -0.260 32.069 32.500 -0.285 0.000 0.713 142 K HN 0.326 nan 8.250 nan 0.000 0.442 143 A N 1.189 123.919 122.820 -0.151 0.000 1.898 143 A HA -0.092 4.228 4.320 0.001 0.000 0.216 143 A C 2.099 179.653 177.584 -0.049 0.000 1.181 143 A CA 1.095 53.102 52.037 -0.051 0.000 0.620 143 A CB -0.443 18.542 19.000 -0.025 0.000 0.819 143 A HN 0.140 nan 8.150 nan 0.000 0.442 144 L N -0.825 120.291 121.223 -0.179 0.000 2.072 144 L HA -0.141 4.200 4.340 0.001 0.000 0.205 144 L C 2.403 178.968 176.870 -0.508 0.000 1.079 144 L CA 1.583 56.190 54.840 -0.387 0.000 0.752 144 L CB -0.518 41.339 42.059 -0.336 0.000 0.906 144 L HN 0.421 nan 8.230 nan 0.000 0.436 145 D N -0.561 119.702 120.400 -0.228 0.000 2.123 145 D HA -0.296 4.344 4.640 0.001 0.000 0.196 145 D C 2.042 178.287 176.300 -0.092 0.000 0.992 145 D CA 1.474 55.432 54.000 -0.070 0.000 0.833 145 D CB -0.067 40.723 40.800 -0.017 0.000 0.954 145 D HN 0.290 nan 8.370 nan 0.000 0.455 146 Y N 0.725 120.911 120.300 -0.190 0.000 2.133 146 Y HA -0.200 4.350 4.550 0.001 0.000 0.287 146 Y C 2.684 178.466 175.900 -0.198 0.000 1.134 146 Y CA 2.036 60.028 58.100 -0.180 0.000 1.133 146 Y CB -0.793 37.583 38.460 -0.140 0.000 0.987 146 Y HN 0.363 nan 8.280 nan 0.000 0.502 147 C N -0.159 119.057 119.300 -0.139 0.000 2.425 147 C HA -0.170 4.290 4.460 0.001 0.000 0.277 147 C C 2.519 177.433 174.990 -0.127 0.000 1.280 147 C CA 1.335 60.269 59.018 -0.139 0.000 1.744 147 C CB -1.596 26.241 27.740 0.161 0.000 1.989 147 C HN 0.570 nan 8.230 nan 0.000 0.491 148 H N 2.391 121.311 119.070 -0.250 0.000 2.353 148 H HA -0.065 4.492 4.556 0.001 0.000 0.300 148 H C 2.739 177.482 175.328 -0.975 0.000 1.090 148 H CA 2.352 58.056 56.048 -0.573 0.000 1.327 148 H CB -0.921 28.530 29.762 -0.518 0.000 1.383 148 H HN 0.773 nan 8.280 nan 0.000 0.508 149 S N 0.018 115.046 115.700 -1.120 0.000 2.419 149 S HA -0.105 4.365 4.470 0.001 0.000 0.233 149 S C 1.711 175.820 174.600 -0.819 0.000 1.016 149 S CA 1.016 58.194 58.200 -1.703 0.000 0.974 149 S CB -0.091 62.439 63.200 -1.116 0.000 0.786 149 S HN 0.158 nan 8.310 nan 0.000 0.492 150 M N 0.881 120.151 119.600 -0.550 0.000 2.453 150 M HA 0.314 4.794 4.480 0.001 0.000 0.239 150 M C 1.442 177.782 176.300 0.066 0.000 1.151 150 M CA 0.587 55.722 55.300 -0.275 0.000 0.989 150 M CB -0.577 31.794 32.600 -0.382 0.000 1.548 150 M HN 0.646 nan 8.290 nan 0.000 0.479 151 G N 1.802 110.650 108.800 0.081 0.000 2.136 151 G HA2 -0.228 3.733 3.960 0.001 0.000 0.242 151 G HA3 -0.228 3.733 3.960 0.001 0.000 0.242 151 G C 0.007 175.143 174.900 0.394 0.000 0.989 151 G CA -0.193 45.130 45.100 0.371 0.000 0.682 151 G HN 0.479 nan 8.290 nan 0.000 0.522 152 I N 0.560 121.321 120.570 0.318 0.000 2.436 152 I HA 0.527 4.698 4.170 0.001 0.000 0.289 152 I C 0.508 176.882 176.117 0.428 0.000 1.010 152 I CA -0.868 60.538 61.300 0.177 0.000 1.098 152 I CB 1.688 39.676 38.000 -0.019 0.000 1.266 152 I HN 0.016 nan 8.210 nan 0.000 0.434 153 M N 4.786 124.550 119.600 0.274 0.000 2.264 153 M HA 0.271 4.751 4.480 0.001 0.000 0.352 153 M C 1.101 177.547 176.300 0.244 0.000 1.173 153 M CA -0.492 54.983 55.300 0.291 0.000 1.075 153 M CB 1.509 34.132 32.600 0.038 0.000 1.621 153 M HN 0.600 nan 8.290 nan 0.000 0.457 154 H N 3.900 123.074 119.070 0.173 0.000 2.317 154 H HA 0.069 4.626 4.556 0.001 0.000 0.304 154 H C 0.591 175.857 175.328 -0.103 0.000 1.067 154 H CA 2.006 58.005 56.048 -0.081 0.000 1.352 154 H CB 0.523 30.072 29.762 -0.355 0.000 1.398 154 H HN 0.772 nan 8.280 nan 0.000 0.510 155 R N -0.518 120.051 120.500 0.115 0.000 3.840 155 R HA -0.159 4.181 4.340 0.001 0.000 0.464 155 R C -0.571 175.759 176.300 0.051 0.000 0.986 155 R CA 1.124 57.254 56.100 0.051 0.000 1.305 155 R CB -1.684 28.621 30.300 0.009 0.000 1.950 155 R HN 0.342 nan 8.270 nan 0.000 0.526 156 D N 0.589 121.095 120.400 0.176 0.000 2.992 156 D HA 0.184 4.825 4.640 0.001 0.000 0.372 156 D C -0.675 175.656 176.300 0.053 0.000 1.374 156 D CA -0.144 53.910 54.000 0.089 0.000 0.769 156 D CB 0.763 41.551 40.800 -0.020 0.000 1.215 156 D HN -0.035 nan 8.370 nan 0.000 0.473 157 V N 2.519 122.403 119.914 -0.050 0.000 2.521 157 V HA 0.300 4.420 4.120 0.001 0.000 0.286 157 V C 0.467 176.325 176.094 -0.393 0.000 1.034 157 V CA 0.482 62.607 62.300 -0.293 0.000 1.045 157 V CB 0.528 32.221 31.823 -0.217 0.000 0.974 157 V HN 0.395 nan 8.190 nan 0.000 0.480 158 K N 3.895 123.992 120.400 -0.505 0.000 2.685 158 K HA 0.387 4.708 4.320 0.001 0.000 0.290 158 K C -3.026 173.376 176.600 -0.330 0.000 1.018 158 K CA -1.364 54.423 56.287 -0.833 0.000 0.860 158 K CB 1.273 32.985 32.500 -1.313 0.000 1.498 158 K HN 0.088 nan 8.250 nan 0.000 0.390 159 P HA -0.187 nan 4.420 nan 0.000 0.216 159 P C 0.876 178.250 177.300 0.124 0.000 1.150 159 P CA 1.466 64.686 63.100 0.201 0.000 0.843 159 P CB -0.059 31.807 31.700 0.277 0.000 0.787 160 H N -1.028 118.000 119.070 -0.071 0.000 2.457 160 H HA 0.022 4.578 4.556 0.001 0.000 0.294 160 H C 0.986 176.243 175.328 -0.119 0.000 1.064 160 H CA 1.218 57.214 56.048 -0.086 0.000 1.330 160 H CB -0.436 29.275 29.762 -0.085 0.000 1.395 160 H HN -0.054 nan 8.280 nan 0.000 0.541 161 N N 0.115 118.710 118.700 -0.175 0.000 2.313 161 N HA 0.076 4.816 4.740 0.001 0.000 0.207 161 N C -1.067 174.278 175.510 -0.275 0.000 1.141 161 N CA 0.145 53.042 53.050 -0.256 0.000 0.830 161 N CB 0.870 39.223 38.487 -0.224 0.000 1.008 161 N HN 0.040 nan 8.380 nan 0.000 0.481 162 V N 1.615 121.394 119.914 -0.224 0.000 2.407 162 V HA 0.389 4.510 4.120 0.001 0.000 0.291 162 V C -0.104 175.869 176.094 -0.202 0.000 1.018 162 V CA -0.759 61.385 62.300 -0.260 0.000 0.842 162 V CB 2.214 33.805 31.823 -0.386 0.000 0.996 162 V HN -0.015 nan 8.190 nan 0.000 0.426 163 L N 5.902 127.003 121.223 -0.204 0.000 2.295 163 L HA 0.626 4.967 4.340 0.001 0.000 0.285 163 L C -0.594 176.188 176.870 -0.147 0.000 1.035 163 L CA -0.384 54.361 54.840 -0.159 0.000 0.806 163 L CB 1.672 43.631 42.059 -0.166 0.000 1.214 163 L HN 0.475 nan 8.230 nan 0.000 0.426 164 I N 2.732 123.238 120.570 -0.107 0.000 2.447 164 I HA 0.178 4.349 4.170 0.001 0.000 0.287 164 I C -0.660 175.459 176.117 0.005 0.000 1.023 164 I CA -0.444 60.788 61.300 -0.113 0.000 1.083 164 I CB 2.278 40.128 38.000 -0.251 0.000 1.245 164 I HN 0.530 nan 8.210 nan 0.000 0.434 165 D N 5.851 126.302 120.400 0.085 0.000 2.468 165 D HA 0.057 4.698 4.640 0.001 0.000 0.218 165 D C 1.020 177.484 176.300 0.273 0.000 1.155 165 D CA 0.209 54.316 54.000 0.178 0.000 0.924 165 D CB 0.459 41.388 40.800 0.216 0.000 1.029 165 D HN 0.554 nan 8.370 nan 0.000 0.515 166 H N 2.621 121.766 119.070 0.125 0.000 2.457 166 H HA -0.045 4.511 4.556 0.001 0.000 0.294 166 H C 1.360 176.775 175.328 0.145 0.000 1.064 166 H CA 0.637 56.797 56.048 0.188 0.000 1.330 166 H CB 0.733 30.581 29.762 0.143 0.000 1.395 166 H HN 0.482 nan 8.280 nan 0.000 0.541 167 E N -0.129 120.106 120.200 0.058 0.000 2.347 167 E HA -0.132 4.218 4.350 0.001 0.000 0.196 167 E C 0.505 176.926 176.600 -0.298 0.000 1.008 167 E CA 0.664 56.971 56.400 -0.156 0.000 0.852 167 E CB 0.223 29.814 29.700 -0.181 0.000 0.783 167 E HN 0.691 nan 8.360 nan 0.000 0.505 168 H N -0.694 118.428 119.070 0.087 0.000 2.672 168 H HA 0.274 4.830 4.556 0.001 0.000 0.277 168 H C -0.290 175.124 175.328 0.143 0.000 1.074 168 H CA -0.256 55.846 56.048 0.089 0.000 1.173 168 H CB 0.596 30.411 29.762 0.088 0.000 1.558 168 H HN -0.037 nan 8.280 nan 0.000 0.539 169 R N 0.883 121.558 120.500 0.292 0.000 3.322 169 R HA -0.199 4.141 4.340 0.001 0.000 0.253 169 R C -0.333 176.277 176.300 0.517 0.000 0.987 169 R CA 0.502 56.865 56.100 0.438 0.000 0.666 169 R CB -1.892 28.506 30.300 0.164 0.000 1.072 169 R HN 0.435 nan 8.270 nan 0.000 0.447 170 K N 0.981 121.631 120.400 0.418 0.000 2.270 170 K HA 0.584 4.904 4.320 0.001 0.000 0.255 170 K C -0.942 175.772 176.600 0.191 0.000 0.936 170 K CA -0.753 55.694 56.287 0.267 0.000 0.809 170 K CB 1.448 34.060 32.500 0.186 0.000 1.131 170 K HN 0.160 nan 8.250 nan 0.000 0.427 171 L N 3.507 124.796 121.223 0.110 0.000 2.408 171 L HA 0.607 4.948 4.340 0.001 0.000 0.268 171 L C -1.448 175.389 176.870 -0.055 0.000 0.986 171 L CA -0.599 54.233 54.840 -0.014 0.000 0.820 171 L CB 1.667 43.720 42.059 -0.010 0.000 1.303 171 L HN 0.624 nan 8.230 nan 0.000 0.411 172 R N 4.115 124.558 120.500 -0.096 0.000 2.628 172 R HA 0.500 4.840 4.340 0.001 0.000 0.288 172 R C -1.505 174.736 176.300 -0.099 0.000 0.980 172 R CA -0.903 55.152 56.100 -0.074 0.000 0.891 172 R CB 2.064 32.327 30.300 -0.062 0.000 1.188 172 R HN 0.560 nan 8.270 nan 0.000 0.450 173 L N 4.816 126.023 121.223 -0.026 0.000 2.290 173 L HA 0.489 4.830 4.340 0.001 0.000 0.284 173 L C 0.023 176.975 176.870 0.137 0.000 1.078 173 L CA -0.123 54.688 54.840 -0.049 0.000 0.815 173 L CB 0.400 42.456 42.059 -0.006 0.000 1.162 173 L HN 0.687 nan 8.230 nan 0.000 0.435 174 I N 0.246 120.763 120.570 -0.088 0.000 3.436 174 I HA 0.618 4.789 4.170 0.001 0.000 0.300 174 I C -0.463 175.495 176.117 -0.266 0.000 1.131 174 I CA -0.929 60.319 61.300 -0.086 0.000 1.001 174 I CB 1.444 39.306 38.000 -0.231 0.000 1.305 174 I HN 0.524 nan 8.210 nan 0.000 0.494 175 D N 1.292 121.580 120.400 -0.187 0.000 3.082 175 D HA -0.216 4.425 4.640 0.001 0.000 0.234 175 D C -0.687 175.370 176.300 -0.404 0.000 1.159 175 D CA 0.750 54.639 54.000 -0.185 0.000 0.875 175 D CB -0.550 40.144 40.800 -0.177 0.000 0.946 175 D HN 0.647 nan 8.370 nan 0.000 0.411 176 W N 0.630 121.863 121.300 -0.112 0.000 3.466 176 W HA 0.372 5.032 4.660 0.001 0.000 0.323 176 W C 2.147 178.560 176.519 -0.176 0.000 1.264 176 W CA 0.124 57.348 57.345 -0.201 0.000 1.750 176 W CB -0.029 29.379 29.460 -0.087 0.000 1.040 176 W HN 0.417 nan 8.180 nan 0.000 0.742 177 G N -0.324 108.445 108.800 -0.051 0.000 2.551 177 G HA2 -0.093 3.867 3.960 0.001 0.000 0.216 177 G HA3 -0.093 3.867 3.960 0.001 0.000 0.216 177 G C 1.231 176.104 174.900 -0.046 0.000 1.137 177 G CA 0.371 45.467 45.100 -0.007 0.000 0.798 177 G HN 0.290 nan 8.290 nan 0.000 0.536 178 L N 0.523 121.670 121.223 -0.127 0.000 2.640 178 L HA 0.384 4.725 4.340 0.001 0.000 0.230 178 L C 1.641 178.451 176.870 -0.101 0.000 1.123 178 L CA -0.451 54.333 54.840 -0.092 0.000 0.900 178 L CB 0.181 42.184 42.059 -0.093 0.000 1.146 178 L HN 0.188 nan 8.230 nan 0.000 0.484 179 A N 0.373 123.104 122.820 -0.149 0.000 2.425 179 A HA 0.360 4.681 4.320 0.001 0.000 0.242 179 A C -0.067 177.478 177.584 -0.065 0.000 1.077 179 A CA 0.283 52.264 52.037 -0.093 0.000 0.781 179 A CB 0.641 19.661 19.000 0.034 0.000 1.020 179 A HN 0.153 nan 8.150 nan 0.000 0.494 180 E N -0.448 119.714 120.200 -0.063 0.000 2.433 180 E HA 0.591 4.942 4.350 0.001 0.000 0.278 180 E C -1.699 174.849 176.600 -0.087 0.000 0.976 180 E CA -0.770 55.634 56.400 0.006 0.000 0.793 180 E CB 0.877 30.645 29.700 0.114 0.000 1.311 180 E HN 0.368 nan 8.360 nan 0.000 0.460 181 F N 1.954 121.962 119.950 0.097 0.000 2.438 181 F HA 0.219 4.747 4.527 0.001 0.000 0.356 181 F C 0.207 175.869 175.800 -0.231 0.000 1.099 181 F CA -0.401 57.573 58.000 -0.043 0.000 1.185 181 F CB 0.422 39.399 39.000 -0.039 0.000 1.115 181 F HN 0.308 nan 8.300 nan 0.000 0.526 182 Y N 5.114 125.304 120.300 -0.184 0.000 2.480 182 Y HA 0.194 4.744 4.550 0.001 0.000 0.341 182 Y C -0.460 175.258 175.900 -0.303 0.000 1.031 182 Y CA -0.335 57.592 58.100 -0.289 0.000 1.295 182 Y CB -0.273 37.823 38.460 -0.608 0.000 1.162 182 Y HN 0.409 nan 8.280 nan 0.000 0.523 183 H N 7.541 126.153 119.070 -0.763 0.000 2.658 183 H HA 0.284 4.840 4.556 0.001 0.000 0.337 183 H C -2.598 172.200 175.328 -0.884 0.000 1.009 183 H CA -2.193 53.438 56.048 -0.696 0.000 1.231 183 H CB 1.743 31.216 29.762 -0.481 0.000 1.508 183 H HN 0.530 nan 8.280 nan 0.000 0.517 184 P HA 0.053 nan 4.420 nan 0.000 0.268 184 P C 0.934 178.126 177.300 -0.179 0.000 1.204 184 P CA 0.803 63.729 63.100 -0.290 0.000 0.768 184 P CB 1.084 32.774 31.700 -0.017 0.000 0.842 185 G N 1.637 110.381 108.800 -0.094 0.000 2.217 185 G HA2 -0.262 3.698 3.960 0.001 0.000 0.246 185 G HA3 -0.262 3.698 3.960 0.001 0.000 0.246 185 G C 0.228 175.028 174.900 -0.166 0.000 0.990 185 G CA 0.169 45.217 45.100 -0.087 0.000 0.627 185 G HN 0.721 nan 8.290 nan 0.000 0.522 186 Q N 1.010 120.654 119.800 -0.260 0.000 2.314 186 Q HA 0.511 4.852 4.340 0.001 0.000 0.258 186 Q C -0.185 175.485 176.000 -0.550 0.000 0.954 186 Q CA -0.035 55.498 55.803 -0.449 0.000 0.890 186 Q CB 0.353 28.722 28.738 -0.614 0.000 1.210 186 Q HN 0.505 nan 8.270 nan 0.000 0.410 187 E N 2.696 122.582 120.200 -0.522 0.000 2.174 187 E HA 0.216 4.566 4.350 0.001 0.000 0.282 187 E C -1.448 174.817 176.600 -0.558 0.000 0.992 187 E CA -0.303 55.850 56.400 -0.413 0.000 0.803 187 E CB 0.842 30.387 29.700 -0.260 0.000 1.090 187 E HN 0.467 nan 8.360 nan 0.000 0.396 188 Y N 1.565 121.682 120.300 -0.305 0.000 2.457 188 Y HA 0.203 4.753 4.550 0.001 0.000 0.333 188 Y C 0.596 176.479 175.900 -0.029 0.000 1.119 188 Y CA -1.043 56.896 58.100 -0.268 0.000 1.143 188 Y CB 0.998 39.021 38.460 -0.728 0.000 1.230 188 Y HN 0.444 nan 8.280 nan 0.000 0.469 189 N N 0.755 119.597 118.700 0.237 0.000 2.492 189 N HA 0.016 4.756 4.740 0.001 0.000 0.262 189 N C 0.446 176.141 175.510 0.308 0.000 1.202 189 N CA 0.057 53.231 53.050 0.207 0.000 0.926 189 N CB 1.268 39.852 38.487 0.163 0.000 1.078 189 N HN 0.572 nan 8.380 nan 0.000 0.454 190 V N 1.654 121.692 119.914 0.205 0.000 3.633 190 V HA 0.211 4.331 4.120 0.001 0.000 0.283 190 V C 0.995 177.116 176.094 0.044 0.000 1.305 190 V CA 0.394 62.775 62.300 0.135 0.000 1.153 190 V CB -0.653 31.221 31.823 0.086 0.000 0.950 190 V HN 0.527 nan 8.190 nan 0.000 0.432 191 R N 1.609 122.147 120.500 0.063 0.000 2.849 191 R HA 0.317 4.657 4.340 0.001 0.000 0.238 191 R C 0.209 176.532 176.300 0.039 0.000 1.403 191 R CA 0.296 56.418 56.100 0.037 0.000 1.303 191 R CB -0.309 30.018 30.300 0.045 0.000 1.191 191 R HN 0.671 nan 8.270 nan 0.000 0.533 192 V N -3.761 116.169 119.914 0.027 0.000 3.204 192 V HA 0.902 5.022 4.120 0.001 0.000 0.316 192 V C 0.197 176.293 176.094 0.003 0.000 1.160 192 V CA -1.320 60.993 62.300 0.021 0.000 1.044 192 V CB 1.437 33.283 31.823 0.039 0.000 1.136 192 V HN 0.272 nan 8.190 nan 0.000 0.455 193 A N 0.471 123.302 122.820 0.018 0.000 2.434 193 A HA -0.044 4.276 4.320 0.001 0.000 0.685 193 A C 0.329 177.952 177.584 0.064 0.000 0.145 193 A CA 0.508 52.582 52.037 0.062 0.000 0.062 193 A CB -2.009 17.054 19.000 0.105 0.000 3.970 193 A HN 1.765 nan 8.150 nan 0.000 0.548 194 S N 1.382 117.138 115.700 0.093 0.000 2.563 194 S HA 0.149 4.620 4.470 0.001 0.000 0.284 194 S C 1.694 176.342 174.600 0.080 0.000 1.331 194 S CA 0.251 58.486 58.200 0.059 0.000 1.047 194 S CB 0.802 64.051 63.200 0.082 0.000 0.859 194 S HN 0.841 nan 8.310 nan 0.000 0.514 195 R N 1.091 121.536 120.500 -0.091 0.000 2.134 195 R HA -0.208 4.133 4.340 0.001 0.000 0.248 195 R C 1.172 177.504 176.300 0.052 0.000 1.143 195 R CA 2.014 58.071 56.100 -0.071 0.000 0.957 195 R CB -0.398 29.804 30.300 -0.163 0.000 0.867 195 R HN 0.742 nan 8.270 nan 0.000 0.441 196 Y N -1.294 119.014 120.300 0.013 0.000 2.497 196 Y HA -0.083 4.467 4.550 0.001 0.000 0.292 196 Y C 1.308 176.980 175.900 -0.380 0.000 1.137 196 Y CA 0.599 58.567 58.100 -0.220 0.000 1.285 196 Y CB -0.140 38.051 38.460 -0.448 0.000 0.991 196 Y HN 0.056 nan 8.280 nan 0.000 0.556 197 F N -0.516 119.614 119.950 0.299 0.000 2.653 197 F HA 0.242 4.769 4.527 0.001 0.000 0.304 197 F C 0.744 176.714 175.800 0.284 0.000 1.092 197 F CA -0.745 57.427 58.000 0.286 0.000 1.279 197 F CB 0.035 39.144 39.000 0.181 0.000 1.044 197 F HN -0.349 nan 8.300 nan 0.000 0.564 198 K N 1.434 121.989 120.400 0.258 0.000 2.368 198 K HA 0.321 4.641 4.320 0.001 0.000 0.282 198 K C 0.733 177.251 176.600 -0.137 0.000 1.035 198 K CA -0.172 56.154 56.287 0.065 0.000 0.973 198 K CB 0.761 33.252 32.500 -0.016 0.000 0.957 198 K HN 0.222 nan 8.250 nan 0.000 0.474 199 G N 3.057 111.629 108.800 -0.380 0.000 2.537 199 G HA2 0.137 4.098 3.960 0.001 0.000 0.273 199 G HA3 0.137 4.098 3.960 0.001 0.000 0.273 199 G C -1.797 172.583 174.900 -0.868 0.000 1.189 199 G CA -1.357 43.072 45.100 -1.117 0.000 0.881 199 G HN 0.327 nan 8.290 nan 0.000 0.535 200 P HA -0.128 nan 4.420 nan 0.000 0.218 200 P C 1.884 179.056 177.300 -0.213 0.000 1.148 200 P CA 1.365 64.135 63.100 -0.550 0.000 0.822 200 P CB 0.177 31.565 31.700 -0.521 0.000 0.784 201 E N 0.680 120.760 120.200 -0.200 0.000 2.097 201 E HA -0.196 4.155 4.350 0.001 0.000 0.196 201 E C 1.953 178.554 176.600 0.003 0.000 1.000 201 E CA 1.398 57.805 56.400 0.012 0.000 0.804 201 E CB -1.425 28.248 29.700 -0.045 0.000 0.740 201 E HN 0.265 nan 8.360 nan 0.000 0.454 202 L N 0.274 121.400 121.223 -0.162 0.000 2.056 202 L HA -0.118 4.222 4.340 0.001 0.000 0.207 202 L C 2.886 179.720 176.870 -0.060 0.000 1.078 202 L CA 1.012 55.770 54.840 -0.137 0.000 0.749 202 L CB -0.418 41.498 42.059 -0.239 0.000 0.901 202 L HN 0.102 nan 8.230 nan 0.000 0.433 203 L N -0.338 120.840 121.223 -0.075 0.000 2.201 203 L HA -0.100 4.240 4.340 0.001 0.000 0.212 203 L C 2.009 178.943 176.870 0.107 0.000 1.105 203 L CA 0.517 55.344 54.840 -0.023 0.000 0.775 203 L CB -0.421 41.622 42.059 -0.026 0.000 0.913 203 L HN 0.234 nan 8.230 nan 0.000 0.440 204 V N -4.438 115.554 119.914 0.131 0.000 3.421 204 V HA 0.135 4.256 4.120 0.001 0.000 0.316 204 V C 0.173 176.366 176.094 0.165 0.000 1.347 204 V CA -0.346 62.074 62.300 0.201 0.000 1.183 204 V CB -0.755 31.171 31.823 0.170 0.000 1.092 204 V HN 0.437 nan 8.190 nan 0.000 0.433 205 D N 0.008 120.476 120.400 0.114 0.000 2.689 205 D HA -0.264 4.376 4.640 0.001 0.000 0.237 205 D C -0.410 175.965 176.300 0.124 0.000 1.148 205 D CA 0.977 55.035 54.000 0.097 0.000 0.656 205 D CB -0.989 39.852 40.800 0.068 0.000 1.050 205 D HN 0.790 nan 8.370 nan 0.000 0.426 206 Y N 1.100 121.435 120.300 0.059 0.000 2.454 206 Y HA 0.170 4.720 4.550 0.001 0.000 0.345 206 Y C 1.625 177.608 175.900 0.140 0.000 0.970 206 Y CA -0.093 58.044 58.100 0.063 0.000 1.204 206 Y CB 0.620 39.088 38.460 0.014 0.000 1.122 206 Y HN -0.042 nan 8.280 nan 0.000 0.514 207 Q N 4.086 123.722 119.800 -0.272 0.000 2.389 207 Q HA -0.005 4.335 4.340 0.001 0.000 0.204 207 Q C 0.794 176.695 176.000 -0.165 0.000 0.944 207 Q CA 0.549 56.303 55.803 -0.081 0.000 0.908 207 Q CB 0.344 29.005 28.738 -0.128 0.000 1.002 207 Q HN 0.741 nan 8.270 nan 0.000 0.493 208 M N 1.908 121.266 119.600 -0.404 0.000 3.607 208 M HA 0.118 4.599 4.480 0.001 0.000 0.206 208 M C -0.837 175.617 176.300 0.257 0.000 1.314 208 M CA -0.394 54.866 55.300 -0.067 0.000 1.526 208 M CB 0.052 32.608 32.600 -0.073 0.000 1.101 208 M HN 0.046 nan 8.290 nan 0.000 0.539 209 Y N -1.385 119.026 120.300 0.186 0.000 2.356 209 Y HA 0.721 5.271 4.550 0.001 0.000 0.341 209 Y C -0.126 175.775 175.900 0.002 0.000 1.343 209 Y CA -0.644 57.461 58.100 0.008 0.000 1.570 209 Y CB 0.310 38.727 38.460 -0.071 0.000 1.558 209 Y HN 0.460 nan 8.280 nan 0.000 0.557 210 D N -2.836 117.636 120.400 0.120 0.000 3.703 210 D HA 0.146 4.787 4.640 0.001 0.000 0.315 210 D C 0.285 176.408 176.300 -0.296 0.000 1.464 210 D CA -0.657 53.164 54.000 -0.298 0.000 0.982 210 D CB -0.011 40.389 40.800 -0.666 0.000 1.391 210 D HN 0.418 nan 8.370 nan 0.000 0.625 211 Y N 0.259 120.353 120.300 -0.344 0.000 2.333 211 Y HA -0.068 4.482 4.550 0.001 0.000 0.290 211 Y C 2.661 178.398 175.900 -0.272 0.000 1.144 211 Y CA 1.181 58.982 58.100 -0.498 0.000 1.228 211 Y CB -0.377 37.566 38.460 -0.861 0.000 0.985 211 Y HN 0.369 nan 8.280 nan 0.000 0.542 212 S N 0.429 116.143 115.700 0.024 0.000 2.442 212 S HA -0.209 4.261 4.470 0.001 0.000 0.236 212 S C 1.914 176.574 174.600 0.100 0.000 1.007 212 S CA 1.103 59.358 58.200 0.092 0.000 0.965 212 S CB -0.816 62.462 63.200 0.130 0.000 0.773 212 S HN 0.473 nan 8.310 nan 0.000 0.504 213 L N 2.582 123.830 121.223 0.042 0.000 2.042 213 L HA -0.125 4.215 4.340 0.001 0.000 0.210 213 L C 1.612 178.554 176.870 0.121 0.000 1.076 213 L CA 2.223 57.071 54.840 0.013 0.000 0.749 213 L CB -1.012 40.961 42.059 -0.143 0.000 0.893 213 L HN 0.083 nan 8.230 nan 0.000 0.432 214 D N -0.570 119.917 120.400 0.144 0.000 2.182 214 D HA -0.179 4.461 4.640 0.001 0.000 0.201 214 D C 2.173 178.574 176.300 0.168 0.000 0.986 214 D CA 1.469 55.581 54.000 0.186 0.000 0.847 214 D CB -0.148 40.843 40.800 0.318 0.000 0.942 214 D HN 0.390 nan 8.370 nan 0.000 0.467 215 M N -0.754 118.951 119.600 0.176 0.000 2.200 215 M HA -0.102 4.379 4.480 0.001 0.000 0.265 215 M C 2.170 178.508 176.300 0.064 0.000 1.066 215 M CA 0.643 56.008 55.300 0.107 0.000 1.127 215 M CB -1.158 31.503 32.600 0.103 0.000 1.379 215 M HN 0.284 nan 8.290 nan 0.000 0.420 216 W N 1.835 123.117 121.300 -0.030 0.000 2.333 216 W HA -0.209 4.451 4.660 0.000 0.000 0.316 216 W C 2.091 178.618 176.519 0.013 0.000 1.215 216 W CA 2.103 59.423 57.345 -0.043 0.000 1.278 216 W CB -0.538 28.884 29.460 -0.063 0.000 1.154 216 W HN 0.227 nan 8.180 nan 0.000 0.486 217 S N 1.222 117.088 115.700 0.277 0.000 2.383 217 S HA -0.243 4.227 4.470 0.001 0.000 0.229 217 S C 1.717 176.392 174.600 0.125 0.000 1.030 217 S CA 1.558 59.923 58.200 0.275 0.000 1.002 217 S CB -0.865 62.489 63.200 0.256 0.000 0.829 217 S HN 0.275 nan 8.310 nan 0.000 0.467 218 L N 2.122 123.356 121.223 0.018 0.000 2.012 218 L HA -0.032 4.309 4.340 0.001 0.000 0.210 218 L C 2.308 179.081 176.870 -0.161 0.000 1.073 218 L CA 2.028 56.840 54.840 -0.046 0.000 0.748 218 L CB -1.327 40.704 42.059 -0.047 0.000 0.891 218 L HN 0.308 nan 8.230 nan 0.000 0.431 219 G N -1.171 107.444 108.800 -0.309 0.000 2.476 219 G HA2 -0.326 3.635 3.960 0.001 0.000 0.218 219 G HA3 -0.326 3.635 3.960 0.001 0.000 0.218 219 G C 1.626 176.265 174.900 -0.435 0.000 1.164 219 G CA 1.130 45.934 45.100 -0.494 0.000 0.768 219 G HN 0.557 nan 8.290 nan 0.000 0.560 220 C N 0.063 119.168 119.300 -0.324 0.000 2.403 220 C HA -0.053 4.407 4.460 0.001 0.000 0.277 220 C C 2.776 177.748 174.990 -0.030 0.000 1.248 220 C CA 1.312 60.251 59.018 -0.132 0.000 1.762 220 C CB -0.874 26.881 27.740 0.026 0.000 2.014 220 C HN 0.594 nan 8.230 nan 0.000 0.486 221 M N -0.061 119.590 119.600 0.085 0.000 2.098 221 M HA -0.108 4.373 4.480 0.001 0.000 0.262 221 M C 2.146 178.382 176.300 -0.107 0.000 1.072 221 M CA 1.621 56.995 55.300 0.124 0.000 1.133 221 M CB -0.358 32.342 32.600 0.167 0.000 1.344 221 M HN 0.322 nan 8.290 nan 0.000 0.414 222 L N 1.076 122.181 121.223 -0.196 0.000 2.013 222 L HA -0.169 4.172 4.340 0.001 0.000 0.212 222 L C 2.455 179.017 176.870 -0.513 0.000 1.073 222 L CA 2.462 57.104 54.840 -0.329 0.000 0.753 222 L CB -1.121 40.690 42.059 -0.414 0.000 0.890 222 L HN 0.392 nan 8.230 nan 0.000 0.432 223 A N -1.803 120.654 122.820 -0.605 0.000 1.898 223 A HA -0.218 4.102 4.320 0.001 0.000 0.216 223 A C 2.523 179.798 177.584 -0.516 0.000 1.181 223 A CA 1.878 53.402 52.037 -0.855 0.000 0.620 223 A CB -1.158 17.069 19.000 -1.288 0.000 0.819 223 A HN 0.554 nan 8.150 nan 0.000 0.442 224 S N -0.794 114.742 115.700 -0.273 0.000 2.383 224 S HA -0.176 4.295 4.470 0.001 0.000 0.229 224 S C 2.068 176.525 174.600 -0.238 0.000 1.030 224 S CA 1.874 60.015 58.200 -0.097 0.000 1.002 224 S CB -0.441 62.744 63.200 -0.025 0.000 0.829 224 S HN 0.542 nan 8.310 nan 0.000 0.467 225 M N 0.909 120.257 119.600 -0.420 0.000 2.193 225 M HA 0.117 4.597 4.480 0.001 0.000 0.265 225 M C 2.252 178.317 176.300 -0.391 0.000 1.071 225 M CA 1.255 56.234 55.300 -0.535 0.000 1.140 225 M CB -0.471 31.775 32.600 -0.590 0.000 1.369 225 M HN 0.527 nan 8.290 nan 0.000 0.423 226 I N -2.663 117.599 120.570 -0.513 0.000 2.876 226 I HA -0.070 4.100 4.170 0.001 0.000 0.264 226 I C 1.105 176.904 176.117 -0.530 0.000 1.204 226 I CA 1.201 62.145 61.300 -0.594 0.000 1.485 226 I CB -0.195 37.334 38.000 -0.785 0.000 1.103 226 I HN 0.039 nan 8.210 nan 0.000 0.446 227 F N 1.930 121.787 119.950 -0.155 0.000 2.721 227 F HA 0.399 4.926 4.527 0.001 0.000 0.301 227 F C 0.637 176.468 175.800 0.051 0.000 1.096 227 F CA -0.738 57.255 58.000 -0.012 0.000 1.308 227 F CB -0.154 38.896 39.000 0.082 0.000 1.086 227 F HN 0.004 nan 8.300 nan 0.000 0.587 228 R N 1.299 121.878 120.500 0.130 0.000 3.209 228 R HA -0.220 4.120 4.340 0.001 0.000 0.252 228 R C -0.152 176.227 176.300 0.132 0.000 0.958 228 R CA 0.376 56.539 56.100 0.105 0.000 0.651 228 R CB -1.906 28.467 30.300 0.121 0.000 1.142 228 R HN 0.384 nan 8.270 nan 0.000 0.441 229 K N 0.990 121.468 120.400 0.130 0.000 2.690 229 K HA 0.201 4.521 4.320 0.001 0.000 0.243 229 K C -1.089 175.520 176.600 0.015 0.000 0.982 229 K CA -0.279 56.060 56.287 0.087 0.000 0.955 229 K CB 1.260 33.851 32.500 0.151 0.000 1.185 229 K HN 0.239 nan 8.250 nan 0.000 0.467 230 E N 5.962 126.134 120.200 -0.046 0.000 2.141 230 E HA 0.323 4.674 4.350 0.001 0.000 0.259 230 E C -2.185 174.279 176.600 -0.226 0.000 0.883 230 E CA -1.921 54.446 56.400 -0.054 0.000 0.744 230 E CB 1.204 30.930 29.700 0.042 0.000 1.150 230 E HN 0.417 nan 8.360 nan 0.000 0.420 231 P HA 0.081 nan 4.420 nan 0.000 0.276 231 P C 0.300 177.411 177.300 -0.316 0.000 1.244 231 P CA -0.442 62.442 63.100 -0.360 0.000 0.801 231 P CB 0.807 32.015 31.700 -0.820 0.000 1.006 232 F N 0.793 120.531 119.950 -0.354 0.000 2.102 232 F HA 0.036 4.563 4.527 0.001 0.000 0.298 232 F C 0.658 176.117 175.800 -0.567 0.000 1.105 232 F CA 1.064 58.781 58.000 -0.472 0.000 1.239 232 F CB -0.194 38.431 39.000 -0.625 0.000 0.991 232 F HN 0.067 nan 8.300 nan 0.000 0.474 233 F N 0.120 119.949 119.950 -0.201 0.000 2.311 233 F HA 0.214 4.742 4.527 0.001 0.000 0.371 233 F C -0.112 175.601 175.800 -0.146 0.000 1.083 233 F CA -0.842 57.066 58.000 -0.155 0.000 1.113 233 F CB 0.008 39.026 39.000 0.030 0.000 1.349 233 F HN -0.144 nan 8.300 nan 0.000 0.470 234 H N 2.557 121.528 119.070 -0.165 0.000 2.745 234 H HA 0.410 4.966 4.556 0.001 0.000 0.235 234 H C 0.366 175.664 175.328 -0.049 0.000 1.815 234 H CA -0.875 54.980 56.048 -0.322 0.000 1.321 234 H CB -0.192 29.389 29.762 -0.302 0.000 1.716 234 H HN 0.629 nan 8.280 nan 0.000 0.546 235 G N 1.240 110.146 108.800 0.176 0.000 2.503 235 G HA2 0.049 4.009 3.960 0.001 0.000 0.257 235 G HA3 0.049 4.009 3.960 0.001 0.000 0.257 235 G C 0.420 175.356 174.900 0.060 0.000 1.214 235 G CA -0.404 44.788 45.100 0.154 0.000 0.839 235 G HN 0.758 nan 8.290 nan 0.000 0.559 236 H N 0.040 119.114 119.070 0.007 0.000 2.553 236 H HA 0.064 4.620 4.556 0.001 0.000 0.276 236 H C 0.030 175.387 175.328 0.048 0.000 0.979 236 H CA 0.952 57.001 56.048 0.002 0.000 1.268 236 H CB 0.980 30.715 29.762 -0.046 0.000 1.450 236 H HN 0.725 nan 8.280 nan 0.000 0.527 237 D N -1.546 118.958 120.400 0.173 0.000 2.664 237 D HA 0.021 4.661 4.640 0.001 0.000 0.292 237 D C 0.565 176.903 176.300 0.064 0.000 1.214 237 D CA -0.743 53.323 54.000 0.110 0.000 0.932 237 D CB 0.145 41.027 40.800 0.136 0.000 1.420 237 D HN -0.325 nan 8.370 nan 0.000 0.471 238 N N -0.895 117.779 118.700 -0.044 0.000 2.137 238 N HA -0.143 4.598 4.740 0.001 0.000 0.190 238 N C 1.449 176.841 175.510 -0.197 0.000 1.017 238 N CA 1.358 54.300 53.050 -0.180 0.000 0.859 238 N CB -0.467 37.802 38.487 -0.364 0.000 1.002 238 N HN 0.445 nan 8.380 nan 0.000 0.428 239 Y N 0.180 120.454 120.300 -0.044 0.000 2.243 239 Y HA -0.069 4.482 4.550 0.001 0.000 0.293 239 Y C 2.207 178.225 175.900 0.197 0.000 1.124 239 Y CA 0.959 59.031 58.100 -0.046 0.000 1.159 239 Y CB -0.325 37.975 38.460 -0.266 0.000 1.008 239 Y HN 0.050 nan 8.280 nan 0.000 0.527 240 D N -0.261 120.309 120.400 0.284 0.000 2.219 240 D HA -0.194 4.447 4.640 0.001 0.000 0.205 240 D C 2.080 178.492 176.300 0.188 0.000 0.970 240 D CA 0.833 54.969 54.000 0.226 0.000 0.851 240 D CB 0.019 40.934 40.800 0.191 0.000 0.943 240 D HN 0.134 nan 8.370 nan 0.000 0.488 241 Q N -0.135 119.761 119.800 0.161 0.000 2.077 241 Q HA -0.148 4.192 4.340 0.001 0.000 0.206 241 Q C 1.949 178.001 176.000 0.086 0.000 0.989 241 Q CA 1.245 57.127 55.803 0.132 0.000 0.853 241 Q CB -0.603 28.193 28.738 0.096 0.000 0.907 241 Q HN 0.408 nan 8.270 nan 0.000 0.418 242 L N -0.811 120.488 121.223 0.128 0.000 2.056 242 L HA -0.088 4.252 4.340 0.001 0.000 0.207 242 L C 2.134 179.040 176.870 0.060 0.000 1.078 242 L CA 1.306 56.197 54.840 0.085 0.000 0.749 242 L CB -0.655 41.508 42.059 0.175 0.000 0.901 242 L HN 0.154 nan 8.230 nan 0.000 0.433 243 V N -0.189 119.806 119.914 0.135 0.000 2.282 243 V HA -0.339 3.781 4.120 0.001 0.000 0.249 243 V C 2.810 178.905 176.094 0.001 0.000 1.057 243 V CA 1.840 64.180 62.300 0.067 0.000 1.032 243 V CB -0.826 31.073 31.823 0.127 0.000 0.645 243 V HN 0.409 nan 8.190 nan 0.000 0.447 244 R N -0.155 120.383 120.500 0.064 0.000 2.091 244 R HA -0.076 4.264 4.340 0.001 0.000 0.238 244 R C 2.088 178.474 176.300 0.144 0.000 1.136 244 R CA 1.603 57.770 56.100 0.112 0.000 0.959 244 R CB -1.108 29.309 30.300 0.195 0.000 0.856 244 R HN 0.524 nan 8.270 nan 0.000 0.437 245 I N 0.275 120.828 120.570 -0.027 0.000 2.179 245 I HA -0.265 3.905 4.170 0.001 0.000 0.242 245 I C 2.340 178.474 176.117 0.029 0.000 1.088 245 I CA 1.513 62.672 61.300 -0.234 0.000 1.357 245 I CB -0.460 37.312 38.000 -0.381 0.000 1.051 245 I HN 0.114 nan 8.210 nan 0.000 0.409 246 A N 0.676 123.509 122.820 0.023 0.000 1.940 246 A HA -0.223 4.098 4.320 0.001 0.000 0.219 246 A C 2.240 179.791 177.584 -0.055 0.000 1.176 246 A CA 1.575 53.634 52.037 0.035 0.000 0.631 246 A CB -0.483 18.489 19.000 -0.046 0.000 0.814 246 A HN 0.349 nan 8.150 nan 0.000 0.446 247 K N -0.577 119.705 120.400 -0.197 0.000 2.442 247 K HA 0.010 4.330 4.320 0.001 0.000 0.198 247 K C 1.489 178.101 176.600 0.020 0.000 1.042 247 K CA 1.066 57.215 56.287 -0.230 0.000 0.958 247 K CB -0.061 32.286 32.500 -0.255 0.000 0.766 247 K HN 0.396 nan 8.250 nan 0.000 0.474 248 V N 0.518 120.494 119.914 0.104 0.000 2.581 248 V HA -0.050 4.071 4.120 0.001 0.000 0.240 248 V C 1.800 177.904 176.094 0.016 0.000 1.054 248 V CA 0.827 63.199 62.300 0.121 0.000 1.076 248 V CB -0.023 31.929 31.823 0.215 0.000 0.748 248 V HN 0.208 nan 8.190 nan 0.000 0.474 249 L N 0.330 121.590 121.223 0.062 0.000 2.509 249 L HA 0.396 4.736 4.340 0.001 0.000 0.222 249 L C 1.093 178.047 176.870 0.140 0.000 1.123 249 L CA 0.783 55.652 54.840 0.049 0.000 0.856 249 L CB -0.464 41.578 42.059 -0.029 0.000 0.985 249 L HN 0.579 nan 8.230 nan 0.000 0.456 250 G N 0.135 109.017 108.800 0.137 0.000 2.731 250 G HA2 -0.268 3.692 3.960 0.001 0.000 0.686 250 G HA3 -0.268 3.692 3.960 0.001 0.000 0.686 250 G C 0.643 175.607 174.900 0.106 0.000 1.395 250 G CA -0.085 45.096 45.100 0.135 0.000 0.870 250 G HN 0.237 nan 8.290 nan 0.000 0.591 251 T N -1.562 113.010 114.554 0.031 0.000 2.995 251 T HA 0.017 4.368 4.350 0.001 0.000 0.269 251 T C 1.760 176.341 174.700 -0.197 0.000 1.091 251 T CA 1.800 63.761 62.100 -0.231 0.000 1.128 251 T CB 0.036 68.812 68.868 -0.152 0.000 0.891 251 T HN 0.828 nan 8.240 nan 0.000 0.492 252 E N 1.539 121.746 120.200 0.011 0.000 2.038 252 E HA -0.217 4.133 4.350 0.001 0.000 0.195 252 E C 1.426 178.034 176.600 0.012 0.000 1.000 252 E CA 1.701 58.142 56.400 0.067 0.000 0.803 252 E CB -0.129 29.616 29.700 0.076 0.000 0.750 252 E HN 0.455 nan 8.360 nan 0.000 0.448 253 D N 0.093 120.490 120.400 -0.005 0.000 2.347 253 D HA -0.079 4.562 4.640 0.001 0.000 0.215 253 D C 1.846 177.959 176.300 -0.312 0.000 0.976 253 D CA 0.212 54.211 54.000 -0.002 0.000 0.884 253 D CB 0.100 41.012 40.800 0.188 0.000 0.915 253 D HN 0.217 nan 8.370 nan 0.000 0.526 254 L N -0.356 120.421 121.223 -0.744 0.000 2.095 254 L HA -0.093 4.247 4.340 0.001 0.000 0.204 254 L C 1.813 178.422 176.870 -0.435 0.000 1.080 254 L CA 1.528 55.693 54.840 -1.125 0.000 0.759 254 L CB -0.634 40.691 42.059 -1.224 0.000 0.914 254 L HN -0.135 nan 8.230 nan 0.000 0.439 255 Y N -0.145 120.035 120.300 -0.200 0.000 2.314 255 Y HA -0.129 4.421 4.550 0.001 0.000 0.293 255 Y C 2.389 178.256 175.900 -0.055 0.000 1.129 255 Y CA 1.260 59.296 58.100 -0.106 0.000 1.201 255 Y CB -0.846 37.566 38.460 -0.080 0.000 0.999 255 Y HN 0.296 nan 8.280 nan 0.000 0.541 256 D N -1.164 119.299 120.400 0.106 0.000 2.144 256 D HA -0.223 4.417 4.640 0.001 0.000 0.199 256 D C 1.991 178.368 176.300 0.127 0.000 0.984 256 D CA 1.070 55.128 54.000 0.096 0.000 0.834 256 D CB -0.336 40.514 40.800 0.084 0.000 0.955 256 D HN 0.337 nan 8.370 nan 0.000 0.465 257 Y N 0.809 121.095 120.300 -0.023 0.000 2.181 257 Y HA -0.087 4.463 4.550 0.000 0.000 0.288 257 Y C 1.958 177.919 175.900 0.101 0.000 1.146 257 Y CA 1.278 59.402 58.100 0.041 0.000 1.164 257 Y CB -0.397 38.027 38.460 -0.060 0.000 0.982 257 Y HN -0.010 nan 8.280 nan 0.000 0.515 258 I N 0.181 120.709 120.570 -0.070 0.000 2.361 258 I HA -0.288 3.882 4.170 0.001 0.000 0.251 258 I C 1.647 177.735 176.117 -0.048 0.000 1.133 258 I CA 1.545 62.771 61.300 -0.123 0.000 1.413 258 I CB -0.322 37.688 38.000 0.018 0.000 1.073 258 I HN 0.220 nan 8.210 nan 0.000 0.424 259 D N 0.578 120.979 120.400 0.002 0.000 2.137 259 D HA -0.164 4.477 4.640 0.001 0.000 0.202 259 D C 2.025 178.303 176.300 -0.037 0.000 0.970 259 D CA 0.879 54.877 54.000 -0.004 0.000 0.837 259 D CB -0.244 40.563 40.800 0.010 0.000 0.981 259 D HN 0.232 nan 8.370 nan 0.000 0.475 260 K N -0.026 120.346 120.400 -0.046 0.000 2.074 260 K HA -0.189 4.131 4.320 0.001 0.000 0.209 260 K C 1.195 177.612 176.600 -0.305 0.000 1.048 260 K CA 1.256 57.446 56.287 -0.162 0.000 0.926 260 K CB -0.171 32.233 32.500 -0.161 0.000 0.713 260 K HN 0.189 nan 8.250 nan 0.000 0.444 261 Y N 0.487 120.669 120.300 -0.197 0.000 2.468 261 Y HA 0.159 4.709 4.550 0.001 0.000 0.268 261 Y C 0.214 176.081 175.900 -0.055 0.000 1.177 261 Y CA 0.131 58.128 58.100 -0.172 0.000 1.265 261 Y CB -0.092 38.114 38.460 -0.423 0.000 1.103 261 Y HN 0.243 nan 8.280 nan 0.000 0.522 262 N N 1.070 119.788 118.700 0.030 0.000 2.721 262 N HA -0.238 4.502 4.740 0.001 0.000 0.249 262 N C -0.662 174.894 175.510 0.076 0.000 1.072 262 N CA -0.258 52.815 53.050 0.038 0.000 0.710 262 N CB -0.836 37.670 38.487 0.032 0.000 0.993 262 N HN 0.293 nan 8.380 nan 0.000 0.547 263 I N 1.020 121.633 120.570 0.071 0.000 2.588 263 I HA -0.031 4.139 4.170 0.001 0.000 0.283 263 I C 0.921 177.082 176.117 0.073 0.000 1.119 263 I CA 0.191 61.545 61.300 0.091 0.000 1.419 263 I CB 0.866 38.893 38.000 0.044 0.000 1.394 263 I HN 0.201 nan 8.210 nan 0.000 0.562 264 E N 6.145 126.396 120.200 0.085 0.000 1.924 264 E HA 0.205 4.555 4.350 0.001 0.000 0.261 264 E C -0.837 175.829 176.600 0.109 0.000 1.088 264 E CA -0.705 55.742 56.400 0.079 0.000 0.909 264 E CB 0.343 30.082 29.700 0.066 0.000 1.112 264 E HN 0.338 nan 8.360 nan 0.000 0.425 265 L N 4.106 125.399 121.223 0.117 0.000 2.562 265 L HA 0.089 4.429 4.340 0.001 0.000 0.271 265 L C -0.117 176.853 176.870 0.165 0.000 1.167 265 L CA 0.245 55.186 54.840 0.168 0.000 0.917 265 L CB 0.314 42.456 42.059 0.140 0.000 1.187 265 L HN 0.420 nan 8.230 nan 0.000 0.482 266 D N 7.211 127.740 120.400 0.216 0.000 2.586 266 D HA -0.039 4.601 4.640 0.001 0.000 0.234 266 D C -1.771 174.634 176.300 0.174 0.000 1.132 266 D CA -1.218 52.889 54.000 0.179 0.000 0.860 266 D CB 1.302 42.218 40.800 0.194 0.000 1.159 266 D HN 0.403 nan 8.370 nan 0.000 0.490 267 P HA -0.033 nan 4.420 nan 0.000 0.221 267 P C 1.143 178.495 177.300 0.087 0.000 1.150 267 P CA 0.901 64.046 63.100 0.075 0.000 0.800 267 P CB 0.229 31.951 31.700 0.037 0.000 0.787 268 R N -1.855 118.697 120.500 0.086 0.000 2.115 268 R HA -0.045 4.295 4.340 0.001 0.000 0.230 268 R C 2.262 178.646 176.300 0.140 0.000 1.111 268 R CA 0.997 57.137 56.100 0.067 0.000 0.976 268 R CB -0.762 29.543 30.300 0.008 0.000 0.870 268 R HN 0.277 nan 8.270 nan 0.000 0.445 269 F N 1.607 121.565 119.950 0.013 0.000 2.098 269 F HA -0.211 4.317 4.527 0.001 0.000 0.294 269 F C 2.341 178.205 175.800 0.105 0.000 1.107 269 F CA 0.990 59.026 58.000 0.059 0.000 1.234 269 F CB -0.125 38.960 39.000 0.142 0.000 1.002 269 F HN 0.105 nan 8.300 nan 0.000 0.472 270 N N 0.400 119.233 118.700 0.221 0.000 2.094 270 N HA -0.263 4.477 4.740 0.001 0.000 0.191 270 N C 1.231 176.814 175.510 0.122 0.000 1.023 270 N CA 1.824 54.957 53.050 0.139 0.000 0.857 270 N CB -0.214 38.327 38.487 0.089 0.000 1.013 270 N HN 0.235 nan 8.380 nan 0.000 0.426 271 D N 0.652 121.113 120.400 0.101 0.000 2.123 271 D HA -0.136 4.505 4.640 0.001 0.000 0.196 271 D C 1.919 178.274 176.300 0.091 0.000 0.992 271 D CA 0.988 55.031 54.000 0.071 0.000 0.833 271 D CB -0.200 40.631 40.800 0.051 0.000 0.954 271 D HN 0.473 nan 8.370 nan 0.000 0.455 272 I N -0.024 120.628 120.570 0.136 0.000 2.584 272 I HA -0.106 4.064 4.170 0.001 0.000 0.255 272 I C 2.259 178.486 176.117 0.182 0.000 1.145 272 I CA 0.194 61.584 61.300 0.150 0.000 1.462 272 I CB 0.074 38.172 38.000 0.164 0.000 1.102 272 I HN -0.054 nan 8.210 nan 0.000 0.433 273 L N 0.500 121.826 121.223 0.173 0.000 2.046 273 L HA -0.067 4.273 4.340 0.001 0.000 0.208 273 L C 1.774 178.761 176.870 0.195 0.000 1.077 273 L CA 1.262 56.190 54.840 0.146 0.000 0.747 273 L CB -1.033 41.014 42.059 -0.021 0.000 0.896 273 L HN 0.501 nan 8.230 nan 0.000 0.432 274 G N -0.130 108.769 108.800 0.165 0.000 2.556 274 G HA2 -0.278 3.682 3.960 0.001 0.000 0.283 274 G HA3 -0.278 3.682 3.960 0.001 0.000 0.283 274 G C -0.339 174.611 174.900 0.083 0.000 1.177 274 G CA -0.048 45.093 45.100 0.068 0.000 0.978 274 G HN 0.225 nan 8.290 nan 0.000 0.554 275 R N 0.976 121.387 120.500 -0.148 0.000 2.575 275 R HA 0.642 4.983 4.340 0.001 0.000 0.293 275 R C -1.024 175.025 176.300 -0.417 0.000 0.983 275 R CA -0.668 55.363 56.100 -0.115 0.000 0.887 275 R CB 1.574 31.843 30.300 -0.052 0.000 1.184 275 R HN 0.774 nan 8.270 nan 0.000 0.445 276 H N 0.150 119.251 119.070 0.051 0.000 2.856 276 H HA 0.219 4.775 4.556 0.001 0.000 0.355 276 H C -0.087 175.259 175.328 0.030 0.000 1.079 276 H CA -0.551 55.517 56.048 0.034 0.000 1.240 276 H CB 2.311 32.092 29.762 0.031 0.000 1.701 276 H HN 0.707 nan 8.280 nan 0.000 0.527 277 S N 2.793 118.570 115.700 0.128 0.000 2.579 277 S HA 0.142 4.612 4.470 0.001 0.000 0.275 277 S C 0.591 175.234 174.600 0.072 0.000 1.345 277 S CA -0.766 57.480 58.200 0.077 0.000 1.031 277 S CB 1.520 64.744 63.200 0.040 0.000 0.892 277 S HN 0.667 nan 8.310 nan 0.000 0.529 278 R N 1.192 121.716 120.500 0.040 0.000 2.594 278 R HA 0.200 4.541 4.340 0.001 0.000 0.272 278 R C -0.490 175.784 176.300 -0.044 0.000 1.074 278 R CA -0.296 55.805 56.100 0.001 0.000 1.105 278 R CB 0.353 30.650 30.300 -0.004 0.000 1.008 278 R HN 0.574 nan 8.270 nan 0.000 0.472 279 K N 3.992 124.336 120.400 -0.094 0.000 2.123 279 K HA 0.227 4.548 4.320 0.001 0.000 0.259 279 K C -0.314 176.146 176.600 -0.234 0.000 0.960 279 K CA -0.721 55.498 56.287 -0.114 0.000 0.872 279 K CB 1.439 33.919 32.500 -0.034 0.000 1.079 279 K HN 0.704 nan 8.250 nan 0.000 0.440 280 R N 0.252 120.645 120.500 -0.178 0.000 2.643 280 R HA 0.104 4.444 4.340 0.001 0.000 0.270 280 R C 0.296 176.510 176.300 -0.142 0.000 1.061 280 R CA -0.054 55.939 56.100 -0.179 0.000 1.107 280 R CB 0.112 30.375 30.300 -0.063 0.000 0.999 280 R HN 0.656 nan 8.270 nan 0.000 0.460 281 W N 0.880 122.250 121.300 0.116 0.000 2.392 281 W HA -0.114 4.547 4.660 0.001 0.000 0.279 281 W C 1.739 178.287 176.519 0.047 0.000 1.225 281 W CA 0.658 58.099 57.345 0.160 0.000 1.233 281 W CB -0.049 29.509 29.460 0.163 0.000 1.122 281 W HN 0.668 nan 8.180 nan 0.000 0.561 282 E N 0.196 120.494 120.200 0.164 0.000 2.153 282 E HA -0.174 4.177 4.350 0.001 0.000 0.194 282 E C 1.869 178.381 176.600 -0.147 0.000 0.988 282 E CA 1.020 57.438 56.400 0.030 0.000 0.811 282 E CB -0.365 29.341 29.700 0.010 0.000 0.746 282 E HN 0.195 nan 8.360 nan 0.000 0.466 283 R N -0.713 119.627 120.500 -0.267 0.000 2.200 283 R HA -0.111 4.229 4.340 0.001 0.000 0.234 283 R C 0.697 176.540 176.300 -0.761 0.000 1.127 283 R CA 0.898 56.684 56.100 -0.523 0.000 0.989 283 R CB -0.143 29.750 30.300 -0.678 0.000 0.869 283 R HN 0.216 nan 8.270 nan 0.000 0.459 284 F N -0.766 118.994 119.950 -0.317 0.000 2.660 284 F HA 0.159 4.686 4.527 0.001 0.000 0.302 284 F C 0.202 175.663 175.800 -0.565 0.000 1.103 284 F CA -0.137 57.568 58.000 -0.492 0.000 1.340 284 F CB 0.625 39.152 39.000 -0.788 0.000 1.048 284 F HN -0.314 nan 8.300 nan 0.000 0.551 285 V N -0.161 119.483 119.914 -0.451 0.000 2.459 285 V HA 0.434 4.554 4.120 0.001 0.000 0.295 285 V C -0.628 175.111 176.094 -0.591 0.000 1.029 285 V CA -0.730 61.408 62.300 -0.270 0.000 0.874 285 V CB 1.507 33.319 31.823 -0.019 0.000 0.985 285 V HN 0.207 nan 8.190 nan 0.000 0.438 286 H N 0.782 119.918 119.070 0.111 0.000 2.977 286 H HA 0.276 4.832 4.556 0.001 0.000 0.350 286 H C 1.103 176.489 175.328 0.096 0.000 1.238 286 H CA -0.110 55.985 56.048 0.079 0.000 1.124 286 H CB 1.670 31.470 29.762 0.064 0.000 1.866 286 H HN 0.592 nan 8.280 nan 0.000 0.550 287 S N 0.293 116.121 115.700 0.212 0.000 2.392 287 S HA -0.246 4.224 4.470 0.001 0.000 0.232 287 S C 1.251 175.943 174.600 0.154 0.000 1.041 287 S CA 1.877 60.161 58.200 0.141 0.000 1.026 287 S CB -0.140 63.115 63.200 0.093 0.000 0.845 287 S HN 0.636 nan 8.310 nan 0.000 0.465 288 E N 2.377 122.681 120.200 0.173 0.000 2.230 288 E HA -0.002 4.349 4.350 0.001 0.000 0.192 288 E C 1.553 178.329 176.600 0.294 0.000 0.987 288 E CA 1.077 57.584 56.400 0.178 0.000 0.841 288 E CB -0.634 29.149 29.700 0.138 0.000 0.783 288 E HN 0.959 nan 8.360 nan 0.000 0.481 289 N N 0.783 119.644 118.700 0.269 0.000 2.236 289 N HA -0.096 4.645 4.740 0.001 0.000 0.196 289 N C 1.495 177.077 175.510 0.120 0.000 1.114 289 N CA 0.504 53.675 53.050 0.202 0.000 0.859 289 N CB -0.095 38.517 38.487 0.209 0.000 0.982 289 N HN 0.051 nan 8.380 nan 0.000 0.493 290 Q N 0.991 120.914 119.800 0.204 0.000 2.135 290 Q HA -0.241 4.100 4.340 0.001 0.000 0.204 290 Q C 1.741 177.798 176.000 0.094 0.000 0.981 290 Q CA 1.905 57.789 55.803 0.136 0.000 0.856 290 Q CB -1.255 27.564 28.738 0.134 0.000 0.902 290 Q HN 0.690 nan 8.270 nan 0.000 0.425 291 H N 0.504 119.598 119.070 0.039 0.000 2.489 291 H HA -0.004 4.553 4.556 0.001 0.000 0.293 291 H C 1.413 176.751 175.328 0.017 0.000 1.066 291 H CA 1.228 57.293 56.048 0.028 0.000 1.305 291 H CB -0.300 29.480 29.762 0.030 0.000 1.386 291 H HN 0.389 nan 8.280 nan 0.000 0.551 292 L N 1.035 121.915 121.223 -0.572 0.000 2.592 292 L HA 0.183 4.524 4.340 0.001 0.000 0.227 292 L C 0.223 176.946 176.870 -0.246 0.000 1.127 292 L CA -0.191 54.407 54.840 -0.403 0.000 0.884 292 L CB 0.456 42.231 42.059 -0.473 0.000 1.065 292 L HN -0.040 nan 8.230 nan 0.000 0.457 293 V N -0.203 119.609 119.914 -0.171 0.000 2.472 293 V HA 0.565 4.686 4.120 0.001 0.000 0.290 293 V C 0.148 176.202 176.094 -0.066 0.000 1.037 293 V CA -0.435 61.777 62.300 -0.146 0.000 0.908 293 V CB 1.572 33.363 31.823 -0.053 0.000 0.985 293 V HN 0.331 nan 8.190 nan 0.000 0.454 294 S N 3.302 118.961 115.700 -0.069 0.000 2.607 294 S HA 0.610 5.080 4.470 0.001 0.000 0.273 294 S C -2.448 172.139 174.600 -0.021 0.000 1.148 294 S CA -1.387 56.801 58.200 -0.020 0.000 0.833 294 S CB 2.043 65.247 63.200 0.006 0.000 1.130 294 S HN 0.362 nan 8.310 nan 0.000 0.470 295 P HA -0.183 nan 4.420 nan 0.000 0.215 295 P C 1.591 178.900 177.300 0.016 0.000 1.157 295 P CA 1.689 64.797 63.100 0.013 0.000 0.874 295 P CB -0.032 31.679 31.700 0.018 0.000 0.790 296 E N 0.264 120.488 120.200 0.040 0.000 2.150 296 E HA -0.140 4.211 4.350 0.001 0.000 0.193 296 E C 1.901 178.520 176.600 0.031 0.000 0.985 296 E CA 1.595 58.066 56.400 0.118 0.000 0.814 296 E CB -1.263 28.516 29.700 0.131 0.000 0.752 296 E HN 0.161 nan 8.360 nan 0.000 0.466 297 A N 2.166 124.924 122.820 -0.104 0.000 1.877 297 A HA -0.088 4.232 4.320 0.001 0.000 0.216 297 A C 2.540 179.835 177.584 -0.482 0.000 1.186 297 A CA 1.461 53.220 52.037 -0.463 0.000 0.620 297 A CB -0.777 17.990 19.000 -0.388 0.000 0.822 297 A HN 0.261 nan 8.150 nan 0.000 0.443 298 L N -0.970 120.040 121.223 -0.356 0.000 2.056 298 L HA -0.197 4.143 4.340 0.001 0.000 0.207 298 L C 2.402 179.100 176.870 -0.287 0.000 1.078 298 L CA 1.931 56.501 54.840 -0.450 0.000 0.749 298 L CB -0.678 41.246 42.059 -0.224 0.000 0.901 298 L HN 0.489 nan 8.230 nan 0.000 0.433 299 D N -0.260 120.086 120.400 -0.090 0.000 2.123 299 D HA -0.275 4.365 4.640 0.001 0.000 0.196 299 D C 1.991 178.261 176.300 -0.051 0.000 0.992 299 D CA 1.180 55.205 54.000 0.042 0.000 0.833 299 D CB 0.010 40.929 40.800 0.199 0.000 0.954 299 D HN 0.178 nan 8.370 nan 0.000 0.455 300 F N 0.368 120.019 119.950 -0.497 0.000 2.146 300 F HA -0.040 4.487 4.527 0.000 0.000 0.298 300 F C 1.835 177.291 175.800 -0.574 0.000 1.096 300 F CA 0.712 58.211 58.000 -0.835 0.000 1.275 300 F CB -0.646 37.686 39.000 -1.114 0.000 1.008 300 F HN 0.049 nan 8.300 nan 0.000 0.480 301 L N 0.691 121.498 121.223 -0.694 0.000 2.017 301 L HA -0.189 4.152 4.340 0.001 0.000 0.208 301 L C 1.982 178.556 176.870 -0.493 0.000 1.073 301 L CA 1.967 56.332 54.840 -0.793 0.000 0.745 301 L CB -1.236 40.221 42.059 -1.003 0.000 0.894 301 L HN 0.013 nan 8.230 nan 0.000 0.432 302 D N -0.301 119.942 120.400 -0.261 0.000 2.228 302 D HA -0.191 4.450 4.640 0.001 0.000 0.203 302 D C 1.941 178.211 176.300 -0.050 0.000 0.988 302 D CA 1.180 55.188 54.000 0.013 0.000 0.864 302 D CB 0.059 40.949 40.800 0.150 0.000 0.928 302 D HN 0.403 nan 8.370 nan 0.000 0.469 303 K N -0.597 119.723 120.400 -0.133 0.000 2.367 303 K HA 0.195 4.516 4.320 0.001 0.000 0.194 303 K C 1.814 178.326 176.600 -0.147 0.000 1.027 303 K CA -0.075 56.165 56.287 -0.077 0.000 1.075 303 K CB 0.715 33.223 32.500 0.014 0.000 0.845 303 K HN 0.117 nan 8.250 nan 0.000 0.529 304 L N 0.296 121.326 121.223 -0.321 0.000 2.221 304 L HA 0.071 4.412 4.340 0.001 0.000 0.202 304 L C 0.986 177.721 176.870 -0.225 0.000 1.074 304 L CA 0.471 55.124 54.840 -0.312 0.000 0.795 304 L CB 0.095 41.829 42.059 -0.541 0.000 0.960 304 L HN 0.088 nan 8.230 nan 0.000 0.458 305 L N 2.140 123.172 121.223 -0.319 0.000 2.583 305 L HA 0.140 4.480 4.340 0.001 0.000 0.239 305 L C -0.201 176.652 176.870 -0.028 0.000 1.347 305 L CA -0.220 54.379 54.840 -0.402 0.000 1.246 305 L CB -0.526 41.225 42.059 -0.514 0.000 1.496 305 L HN 0.138 nan 8.230 nan 0.000 0.413 306 R N -0.296 120.273 120.500 0.115 0.000 2.368 306 R HA 0.183 4.523 4.340 0.001 0.000 0.302 306 R C 0.415 176.756 176.300 0.069 0.000 1.002 306 R CA -0.633 55.513 56.100 0.077 0.000 0.929 306 R CB 0.792 31.121 30.300 0.049 0.000 1.073 306 R HN 0.115 nan 8.270 nan 0.000 0.464 307 Y N 0.336 120.582 120.300 -0.090 0.000 2.097 307 Y HA -0.194 4.356 4.550 0.001 0.000 0.282 307 Y C 1.121 176.474 175.900 -0.912 0.000 1.152 307 Y CA 1.574 59.373 58.100 -0.501 0.000 1.136 307 Y CB -0.035 38.133 38.460 -0.487 0.000 0.975 307 Y HN 0.465 nan 8.280 nan 0.000 0.498 308 D N 0.195 120.315 120.400 -0.467 0.000 2.358 308 D HA -0.060 4.580 4.640 0.001 0.000 0.258 308 D C 1.207 177.383 176.300 -0.206 0.000 1.223 308 D CA 0.145 53.910 54.000 -0.392 0.000 0.886 308 D CB 0.248 41.072 40.800 0.041 0.000 1.120 308 D HN 0.484 nan 8.370 nan 0.000 0.482 309 H N 2.677 121.667 119.070 -0.134 0.000 2.423 309 H HA -0.061 4.495 4.556 0.001 0.000 0.297 309 H C 0.931 176.281 175.328 0.037 0.000 1.075 309 H CA 0.603 56.622 56.048 -0.049 0.000 1.342 309 H CB 0.109 29.835 29.762 -0.060 0.000 1.395 309 H HN 0.519 nan 8.280 nan 0.000 0.530 310 Q N 0.839 120.526 119.800 -0.189 0.000 2.291 310 Q HA -0.006 4.334 4.340 0.001 0.000 0.205 310 Q C 1.536 177.557 176.000 0.034 0.000 0.970 310 Q CA 1.164 56.965 55.803 -0.004 0.000 0.876 310 Q CB 0.278 29.013 28.738 -0.005 0.000 0.935 310 Q HN 0.397 nan 8.270 nan 0.000 0.455 311 S N -0.207 115.506 115.700 0.023 0.000 2.535 311 S HA 0.120 4.590 4.470 0.001 0.000 0.214 311 S C 0.296 174.927 174.600 0.053 0.000 0.980 311 S CA -0.187 58.040 58.200 0.045 0.000 0.907 311 S CB 0.300 63.529 63.200 0.048 0.000 0.790 311 S HN 0.226 nan 8.310 nan 0.000 0.510 312 R N 1.250 121.786 120.500 0.059 0.000 2.694 312 R HA 0.260 4.600 4.340 0.001 0.000 0.268 312 R C -0.158 176.181 176.300 0.066 0.000 1.061 312 R CA -0.129 56.007 56.100 0.061 0.000 1.133 312 R CB 0.240 30.593 30.300 0.087 0.000 1.020 312 R HN 0.249 nan 8.270 nan 0.000 0.475 313 L N 1.700 122.959 121.223 0.059 0.000 2.514 313 L HA 0.000 4.341 4.340 0.001 0.000 0.280 313 L C 1.296 178.222 176.870 0.093 0.000 1.223 313 L CA 0.098 54.993 54.840 0.092 0.000 0.864 313 L CB 0.032 42.173 42.059 0.137 0.000 1.118 313 L HN 0.767 nan 8.230 nan 0.000 0.494 314 T N -0.514 114.091 114.554 0.086 0.000 2.788 314 T HA 0.338 4.688 4.350 0.001 0.000 0.287 314 T C 1.175 175.938 174.700 0.105 0.000 1.007 314 T CA -0.226 61.922 62.100 0.080 0.000 1.005 314 T CB 1.384 70.259 68.868 0.011 0.000 1.012 314 T HN 0.644 nan 8.240 nan 0.000 0.530 315 A N 0.852 123.744 122.820 0.121 0.000 1.933 315 A HA -0.047 4.273 4.320 0.001 0.000 0.218 315 A C 2.420 180.018 177.584 0.024 0.000 1.175 315 A CA 1.789 53.872 52.037 0.076 0.000 0.628 315 A CB -0.854 18.184 19.000 0.064 0.000 0.814 315 A HN 0.830 nan 8.150 nan 0.000 0.444 316 R N 0.267 120.785 120.500 0.030 0.000 2.093 316 R HA -0.006 4.334 4.340 0.001 0.000 0.224 316 R C 1.801 178.128 176.300 0.045 0.000 1.101 316 R CA 1.790 57.897 56.100 0.012 0.000 0.979 316 R CB -0.554 29.751 30.300 0.009 0.000 0.877 316 R HN 0.659 nan 8.270 nan 0.000 0.441 317 E N -0.185 120.057 120.200 0.070 0.000 2.110 317 E HA -0.141 4.209 4.350 0.001 0.000 0.193 317 E C 1.871 178.591 176.600 0.200 0.000 0.988 317 E CA 1.151 57.621 56.400 0.117 0.000 0.804 317 E CB -0.161 29.606 29.700 0.113 0.000 0.745 317 E HN 0.460 nan 8.360 nan 0.000 0.458 318 A N 1.189 124.143 122.820 0.224 0.000 1.908 318 A HA -0.206 4.115 4.320 0.001 0.000 0.218 318 A C 2.140 179.890 177.584 0.276 0.000 1.181 318 A CA 1.471 53.734 52.037 0.377 0.000 0.627 318 A CB -0.479 18.752 19.000 0.386 0.000 0.818 318 A HN 0.155 nan 8.150 nan 0.000 0.445 319 M N -0.624 119.006 119.600 0.050 0.000 2.358 319 M HA -0.119 4.361 4.480 0.001 0.000 0.264 319 M C 1.267 177.677 176.300 0.183 0.000 1.064 319 M CA 1.169 56.425 55.300 -0.072 0.000 1.093 319 M CB -0.199 32.270 32.600 -0.218 0.000 1.401 319 M HN 0.454 nan 8.290 nan 0.000 0.440 320 E N -1.126 119.187 120.200 0.188 0.000 2.479 320 E HA 0.004 4.354 4.350 0.001 0.000 0.193 320 E C 0.356 177.077 176.600 0.201 0.000 1.049 320 E CA -0.128 56.376 56.400 0.174 0.000 0.870 320 E CB 0.093 29.863 29.700 0.117 0.000 0.944 320 E HN 0.414 nan 8.360 nan 0.000 0.492 321 H N 1.419 120.611 119.070 0.202 0.000 2.732 321 H HA 0.033 4.589 4.556 0.001 0.000 0.351 321 H C -1.737 173.646 175.328 0.090 0.000 1.090 321 H CA -1.609 54.513 56.048 0.123 0.000 1.431 321 H CB 1.464 31.230 29.762 0.007 0.000 1.447 321 H HN -0.152 nan 8.280 nan 0.000 0.582 322 P HA -0.192 nan 4.420 nan 0.000 0.220 322 P C 1.118 178.419 177.300 0.001 0.000 1.144 322 P CA 0.984 64.006 63.100 -0.131 0.000 0.800 322 P CB -0.247 31.296 31.700 -0.262 0.000 0.772 323 Y N -0.531 119.729 120.300 -0.066 0.000 2.365 323 Y HA -0.167 4.384 4.550 0.001 0.000 0.287 323 Y C 1.256 176.820 175.900 -0.559 0.000 1.162 323 Y CA 1.365 59.231 58.100 -0.390 0.000 1.260 323 Y CB -0.769 37.212 38.460 -0.798 0.000 0.976 323 Y HN -0.099 nan 8.280 nan 0.000 0.548 324 F N -2.665 117.190 119.950 -0.159 0.000 2.678 324 F HA 0.123 4.650 4.527 0.001 0.000 0.305 324 F C 1.727 177.386 175.800 -0.234 0.000 1.090 324 F CA -0.603 57.225 58.000 -0.286 0.000 1.272 324 F CB -0.979 37.927 39.000 -0.157 0.000 1.060 324 F HN 0.012 nan 8.300 nan 0.000 0.576 325 Y N 1.084 121.324 120.300 -0.099 0.000 2.128 325 Y HA -0.304 4.246 4.550 0.001 0.000 0.284 325 Y C 2.294 178.131 175.900 -0.105 0.000 1.154 325 Y CA 2.475 60.526 58.100 -0.083 0.000 1.149 325 Y CB -0.448 37.965 38.460 -0.078 0.000 0.976 325 Y HN -0.026 nan 8.280 nan 0.000 0.505 326 T N -0.878 113.696 114.554 0.033 0.000 2.894 326 T HA -0.125 4.226 4.350 0.001 0.000 0.258 326 T C 1.938 176.565 174.700 -0.122 0.000 1.043 326 T CA 1.171 63.261 62.100 -0.017 0.000 1.141 326 T CB -0.605 68.314 68.868 0.085 0.000 0.873 326 T HN 0.266 nan 8.240 nan 0.000 0.449 327 V N 3.005 122.789 119.914 -0.217 0.000 2.720 327 V HA -0.110 4.011 4.120 0.001 0.000 0.256 327 V C 2.537 178.470 176.094 -0.268 0.000 1.082 327 V CA 1.639 63.763 62.300 -0.295 0.000 1.101 327 V CB -0.511 31.044 31.823 -0.446 0.000 0.693 327 V HN 0.521 nan 8.190 nan 0.000 0.479 328 V N -1.841 117.836 119.914 -0.395 0.000 2.913 328 V HA -0.073 4.048 4.120 0.001 0.000 0.260 328 V C 1.977 177.924 176.094 -0.244 0.000 1.098 328 V CA 1.712 63.730 62.300 -0.471 0.000 1.121 328 V CB -1.049 30.438 31.823 -0.560 0.000 0.714 328 V HN 0.580 nan 8.190 nan 0.000 0.487 329 K N 1.124 121.414 120.400 -0.183 0.000 2.476 329 K HA 0.131 4.451 4.320 0.001 0.000 0.196 329 K C 0.414 177.001 176.600 -0.021 0.000 1.025 329 K CA 0.197 56.421 56.287 -0.105 0.000 1.138 329 K CB -0.281 32.148 32.500 -0.119 0.000 0.860 329 K HN 0.648 nan 8.250 nan 0.000 0.515 330 D N 1.498 121.913 120.400 0.026 0.000 2.583 330 D HA -0.117 4.523 4.640 0.001 0.000 0.232 330 D C 0.626 176.947 176.300 0.035 0.000 1.128 330 D CA 0.572 54.633 54.000 0.102 0.000 0.859 330 D CB 0.734 41.660 40.800 0.209 0.000 1.169 330 D HN -0.046 nan 8.370 nan 0.000 0.481 331 Q N 3.091 122.888 119.800 -0.005 0.000 2.204 331 Q HA 0.230 4.571 4.340 0.001 0.000 0.209 331 Q C 0.511 176.485 176.000 -0.042 0.000 0.861 331 Q CA 0.402 56.189 55.803 -0.028 0.000 0.971 331 Q CB 0.419 29.131 28.738 -0.043 0.000 1.095 331 Q HN 0.682 nan 8.270 nan 0.000 0.486 332 A N 1.386 124.175 122.820 -0.053 0.000 2.872 332 A HA -0.253 4.067 4.320 0.001 0.000 0.273 332 A C 0.500 178.043 177.584 -0.068 0.000 1.442 332 A CA 1.102 53.110 52.037 -0.049 0.000 0.801 332 A CB -1.902 17.100 19.000 0.004 0.000 1.031 332 A HN 0.445 nan 8.150 nan 0.000 0.582 333 R N -0.535 119.901 120.500 -0.106 0.000 2.489 333 R HA 0.364 4.704 4.340 0.001 0.000 0.287 333 R C 1.135 177.362 176.300 -0.122 0.000 1.053 333 R CA 0.179 56.213 56.100 -0.110 0.000 1.036 333 R CB 0.094 30.315 30.300 -0.131 0.000 0.966 333 R HN 0.474 nan 8.270 nan 0.000 0.432 334 M N 2.785 122.327 119.600 -0.096 0.000 2.731 334 M HA 0.248 4.729 4.480 0.001 0.000 0.231 334 M C 1.150 177.380 176.300 -0.117 0.000 1.295 334 M CA 1.007 56.242 55.300 -0.108 0.000 1.283 334 M CB -0.949 31.599 32.600 -0.086 0.000 1.146 334 M HN 0.709 nan 8.290 nan 0.000 0.523 335 G N 0.000 108.744 108.800 -0.093 0.000 5.446 335 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 335 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 335 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 335 G HN 0.000 nan 8.290 nan 0.000 0.925