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 1pjk_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGPVPSRARV YTDVNTHRPR EYWDYESHVV EWGNQDDYQL VRKLGRGKYS DATA SEQUENCE EVFEAINITN NEKVVVKILK PVKKKKIKRE IKILENLRGG PNIITLADIV DATA SEQUENCE KDPVSRTPAL VFEHVNNTDF KQLYQTLTDY DIRFYMYEIL KALDYCHSMG DATA SEQUENCE IMHRDVKPHN VMIDHEHRKL RLIDWGLAEF YHPGQEYNVR VASRYFKGPE DATA SEQUENCE LLVDYQMYDY SLDMWSLGCM LASMIFRKEP FFHGHDNYDQ LVRIAKVLGT DATA SEQUENCE EDLYDYIDKY NIELDPRFND ILGRHSRKRW ERFVHSENQH LVSPEALDFL DATA SEQUENCE DKLLRYDHQS RLTAREAMEH PYFYTVVKDQ A 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 0.000 174.618 174.600 0.030 0.000 1.055 2 S CA 0.000 58.214 58.200 0.024 0.000 1.107 2 S CB 0.000 63.214 63.200 0.024 0.000 0.593 3 G N 3.877 112.697 108.800 0.035 0.000 2.448 3 G HA2 0.735 4.695 3.960 0.001 0.000 0.324 3 G HA3 0.735 4.695 3.960 0.001 0.000 0.324 3 G C -3.031 171.911 174.900 0.069 0.000 1.203 3 G CA -1.680 43.445 45.100 0.042 0.000 0.954 3 G HN 0.502 nan 8.290 nan 0.000 0.480 4 P HA 0.117 nan 4.420 nan 0.000 0.265 4 P C 0.254 177.671 177.300 0.195 0.000 1.187 4 P CA -0.340 62.870 63.100 0.183 0.000 0.766 4 P CB 0.712 32.548 31.700 0.227 0.000 0.820 5 V N 5.765 125.828 119.914 0.248 0.000 2.740 5 V HA 0.098 4.218 4.120 0.001 0.000 0.303 5 V C -1.595 174.716 176.094 0.362 0.000 1.054 5 V CA -0.817 61.630 62.300 0.245 0.000 1.106 5 V CB -0.019 31.927 31.823 0.205 0.000 0.957 5 V HN 0.639 nan 8.190 nan 0.000 0.486 6 P HA 0.425 nan 4.420 nan 0.000 0.279 6 P C -0.824 176.686 177.300 0.351 0.000 1.282 6 P CA -0.478 62.774 63.100 0.254 0.000 0.788 6 P CB 0.815 32.595 31.700 0.134 0.000 1.139 7 S N -0.727 115.161 115.700 0.314 0.000 2.537 7 S HA 0.578 5.048 4.470 0.001 0.000 0.270 7 S C -1.314 173.451 174.600 0.275 0.000 1.142 7 S CA -0.817 57.589 58.200 0.342 0.000 0.870 7 S CB 0.745 64.230 63.200 0.475 0.000 1.112 7 S HN 0.194 nan 8.310 nan 0.000 0.466 8 R N 1.552 122.198 120.500 0.244 0.000 2.832 8 R HA 0.716 5.056 4.340 0.001 0.000 0.271 8 R C -0.055 176.361 176.300 0.194 0.000 0.996 8 R CA -0.724 55.524 56.100 0.246 0.000 0.977 8 R CB 1.331 31.744 30.300 0.188 0.000 1.168 8 R HN 0.804 nan 8.270 nan 0.000 0.482 9 A N 1.650 124.552 122.820 0.137 0.000 2.462 9 A HA 0.125 4.445 4.320 0.001 0.000 0.243 9 A C 1.041 178.667 177.584 0.069 0.000 1.076 9 A CA 0.044 52.075 52.037 -0.010 0.000 0.773 9 A CB 0.265 19.108 19.000 -0.262 0.000 1.010 9 A HN 0.703 nan 8.150 nan 0.000 0.493 10 R N 0.294 120.822 120.500 0.046 0.000 2.189 10 R HA 0.046 4.386 4.340 0.001 0.000 0.218 10 R C 0.325 176.614 176.300 -0.018 0.000 1.074 10 R CA 1.312 57.426 56.100 0.025 0.000 0.991 10 R CB -0.215 30.092 30.300 0.012 0.000 0.883 10 R HN 0.742 nan 8.270 nan 0.000 0.457 11 V N -4.863 115.026 119.914 -0.042 0.000 2.962 11 V HA 0.323 4.443 4.120 0.001 0.000 0.313 11 V C -0.775 175.288 176.094 -0.052 0.000 1.099 11 V CA -1.350 60.822 62.300 -0.213 0.000 0.971 11 V CB 1.463 32.976 31.823 -0.516 0.000 1.028 11 V HN 0.357 nan 8.190 nan 0.000 0.430 12 Y N 0.395 120.730 120.300 0.058 0.000 3.589 12 Y HA -0.248 4.302 4.550 0.001 0.000 0.218 12 Y C 1.541 177.604 175.900 0.272 0.000 1.234 12 Y CA 0.962 59.113 58.100 0.085 0.000 1.576 12 Y CB -2.948 35.432 38.460 -0.132 0.000 1.487 12 Y HN 0.901 nan 8.280 nan 0.000 0.616 13 T N -1.268 113.483 114.554 0.328 0.000 2.777 13 T HA -0.119 4.231 4.350 0.001 0.000 0.266 13 T C 0.974 175.839 174.700 0.275 0.000 1.040 13 T CA 1.686 64.001 62.100 0.358 0.000 1.141 13 T CB 0.012 69.016 68.868 0.227 0.000 0.868 13 T HN 0.435 nan 8.240 nan 0.000 0.444 14 D N 0.923 121.406 120.400 0.139 0.000 2.643 14 D HA 0.296 4.937 4.640 0.001 0.000 0.244 14 D C 1.395 177.659 176.300 -0.060 0.000 1.257 14 D CA -0.086 53.890 54.000 -0.041 0.000 0.831 14 D CB 0.365 41.052 40.800 -0.188 0.000 1.043 14 D HN 0.163 nan 8.370 nan 0.000 0.488 15 V N 1.365 121.331 119.914 0.087 0.000 2.255 15 V HA -0.244 3.876 4.120 0.001 0.000 0.247 15 V C 1.887 177.995 176.094 0.024 0.000 1.051 15 V CA 1.484 63.824 62.300 0.067 0.000 1.018 15 V CB -0.240 31.639 31.823 0.093 0.000 0.641 15 V HN 0.295 nan 8.190 nan 0.000 0.445 16 N N -0.299 118.418 118.700 0.029 0.000 2.521 16 N HA -0.059 4.681 4.740 0.001 0.000 0.188 16 N C 1.614 177.125 175.510 0.001 0.000 1.146 16 N CA 1.117 54.198 53.050 0.052 0.000 0.893 16 N CB 0.032 38.425 38.487 -0.157 0.000 0.975 16 N HN 0.496 nan 8.380 nan 0.000 0.451 17 T N -0.504 113.997 114.554 -0.088 0.000 3.014 17 T HA 0.012 4.363 4.350 0.001 0.000 0.263 17 T C 0.941 175.653 174.700 0.020 0.000 1.078 17 T CA 0.799 62.827 62.100 -0.120 0.000 1.135 17 T CB 0.056 68.739 68.868 -0.308 0.000 0.895 17 T HN 0.315 nan 8.240 nan 0.000 0.480 18 H N 0.289 119.420 119.070 0.102 0.000 2.652 18 H HA 0.381 4.938 4.556 0.001 0.000 0.274 18 H C 0.895 176.267 175.328 0.073 0.000 1.021 18 H CA -0.260 55.838 56.048 0.082 0.000 1.187 18 H CB 0.362 30.156 29.762 0.053 0.000 1.505 18 H HN 0.155 nan 8.280 nan 0.000 0.530 19 R N 1.405 122.019 120.500 0.190 0.000 2.543 19 R HA 0.266 4.606 4.340 0.001 0.000 0.268 19 R C -2.214 174.219 176.300 0.221 0.000 1.067 19 R CA -1.577 54.591 56.100 0.113 0.000 1.142 19 R CB 0.089 30.361 30.300 -0.046 0.000 1.110 19 R HN 0.065 nan 8.270 nan 0.000 0.549 20 P HA 0.109 nan 4.420 nan 0.000 0.273 20 P C 0.220 177.480 177.300 -0.067 0.000 1.250 20 P CA -0.280 62.859 63.100 0.064 0.000 0.793 20 P CB 0.569 32.276 31.700 0.012 0.000 1.011 21 R N 1.641 121.987 120.500 -0.256 0.000 2.081 21 R HA -0.166 4.174 4.340 0.001 0.000 0.235 21 R C 1.925 177.683 176.300 -0.903 0.000 1.131 21 R CA 1.893 57.499 56.100 -0.823 0.000 0.960 21 R CB -0.705 29.279 30.300 -0.527 0.000 0.856 21 R HN 0.611 nan 8.270 nan 0.000 0.436 22 E N -0.838 119.100 120.200 -0.436 0.000 2.338 22 E HA -0.256 4.094 4.350 0.001 0.000 0.197 22 E C 1.485 177.918 176.600 -0.278 0.000 1.007 22 E CA 0.954 57.158 56.400 -0.325 0.000 0.849 22 E CB -0.509 29.087 29.700 -0.172 0.000 0.774 22 E HN 0.554 nan 8.360 nan 0.000 0.506 23 Y N 1.943 122.052 120.300 -0.319 0.000 2.133 23 Y HA -0.205 4.345 4.550 0.001 0.000 0.287 23 Y C 2.043 177.854 175.900 -0.147 0.000 1.134 23 Y CA 2.301 60.323 58.100 -0.131 0.000 1.133 23 Y CB -0.291 38.200 38.460 0.052 0.000 0.987 23 Y HN 0.268 nan 8.280 nan 0.000 0.502 24 W N -0.997 120.169 121.300 -0.223 0.000 2.808 24 W HA 0.207 4.868 4.660 0.001 0.000 0.266 24 W C -0.001 176.068 176.519 -0.750 0.000 1.247 24 W CA 0.310 57.141 57.345 -0.855 0.000 1.440 24 W CB -0.792 28.436 29.460 -0.387 0.000 1.040 24 W HN 0.052 nan 8.180 nan 0.000 0.606 25 D N 2.352 122.344 120.400 -0.680 0.000 2.498 25 D HA -0.033 4.608 4.640 0.001 0.000 0.229 25 D C 1.052 177.118 176.300 -0.390 0.000 1.188 25 D CA -0.355 53.305 54.000 -0.567 0.000 1.028 25 D CB -0.523 39.814 40.800 -0.771 0.000 1.087 25 D HN 0.288 nan 8.370 nan 0.000 0.510 26 Y N 0.793 120.996 120.300 -0.162 0.000 2.571 26 Y HA 0.078 4.629 4.550 0.001 0.000 0.294 26 Y C 1.571 177.493 175.900 0.036 0.000 1.141 26 Y CA 0.231 58.307 58.100 -0.041 0.000 1.308 26 Y CB -0.394 38.106 38.460 0.067 0.000 1.002 26 Y HN 0.219 nan 8.280 nan 0.000 0.551 27 E N 1.016 121.101 120.200 -0.191 0.000 2.047 27 E HA -0.089 4.261 4.350 0.001 0.000 0.191 27 E C 0.997 177.588 176.600 -0.015 0.000 0.987 27 E CA 1.373 57.736 56.400 -0.061 0.000 0.799 27 E CB -0.100 29.501 29.700 -0.166 0.000 0.752 27 E HN 0.334 nan 8.360 nan 0.000 0.449 28 S N 0.604 116.260 115.700 -0.072 0.000 2.849 28 S HA 0.076 4.546 4.470 0.001 0.000 0.244 28 S C -0.568 174.041 174.600 0.014 0.000 1.297 28 S CA -0.201 57.969 58.200 -0.051 0.000 1.241 28 S CB -0.250 62.883 63.200 -0.111 0.000 0.958 28 S HN 0.224 nan 8.310 nan 0.000 0.489 29 H N 0.740 119.769 119.070 -0.068 0.000 2.489 29 H HA 0.569 5.126 4.556 0.001 0.000 0.343 29 H C -0.850 174.436 175.328 -0.069 0.000 1.086 29 H CA -0.820 55.188 56.048 -0.068 0.000 1.198 29 H CB 0.858 30.597 29.762 -0.040 0.000 1.490 29 H HN 0.012 nan 8.280 nan 0.000 0.504 30 V N 5.818 125.581 119.914 -0.253 0.000 2.509 30 V HA 0.236 4.356 4.120 0.001 0.000 0.284 30 V C -0.036 175.658 176.094 -0.666 0.000 1.047 30 V CA -0.846 61.247 62.300 -0.344 0.000 0.952 30 V CB 1.435 33.163 31.823 -0.158 0.000 0.988 30 V HN 0.592 nan 8.190 nan 0.000 0.469 31 V N 3.918 123.438 119.914 -0.657 0.000 2.406 31 V HA 0.261 4.381 4.120 0.001 0.000 0.272 31 V C 0.386 175.960 176.094 -0.866 0.000 1.043 31 V CA -0.421 61.352 62.300 -0.878 0.000 0.915 31 V CB 1.185 32.254 31.823 -1.257 0.000 0.988 31 V HN 0.943 nan 8.190 nan 0.000 0.466 32 E N 4.606 124.462 120.200 -0.573 0.000 2.001 32 E HA 0.185 4.535 4.350 0.001 0.000 0.279 32 E C -0.811 175.603 176.600 -0.311 0.000 1.045 32 E CA -0.495 55.696 56.400 -0.348 0.000 0.833 32 E CB 0.467 30.073 29.700 -0.157 0.000 1.077 32 E HN 0.654 nan 8.360 nan 0.000 0.397 33 W N 2.166 123.450 121.300 -0.027 0.000 2.034 33 W HA 0.375 5.035 4.660 0.001 0.000 0.357 33 W C 1.015 177.537 176.519 0.004 0.000 1.326 33 W CA -0.287 57.048 57.345 -0.015 0.000 1.318 33 W CB 0.551 30.003 29.460 -0.014 0.000 1.193 33 W HN 0.496 nan 8.180 nan 0.000 0.620 34 G N 0.161 109.146 108.800 0.309 0.000 2.714 34 G HA2 0.259 4.220 3.960 0.001 0.000 0.292 34 G HA3 0.259 4.220 3.960 0.001 0.000 0.292 34 G C -1.490 173.524 174.900 0.190 0.000 1.308 34 G CA -1.193 44.030 45.100 0.206 0.000 0.964 34 G HN 0.391 nan 8.290 nan 0.000 0.484 35 N N -0.238 118.543 118.700 0.134 0.000 2.438 35 N HA 0.093 4.834 4.740 0.001 0.000 0.267 35 N C 1.593 177.178 175.510 0.125 0.000 1.222 35 N CA -0.127 52.970 53.050 0.079 0.000 0.930 35 N CB 1.458 39.948 38.487 0.005 0.000 1.083 35 N HN 0.556 nan 8.380 nan 0.000 0.476 36 Q N 2.236 122.105 119.800 0.116 0.000 2.297 36 Q HA -0.052 4.288 4.340 0.001 0.000 0.204 36 Q C 0.251 176.307 176.000 0.093 0.000 0.962 36 Q CA 1.484 57.384 55.803 0.161 0.000 0.879 36 Q CB 0.077 28.858 28.738 0.071 0.000 0.947 36 Q HN 0.581 nan 8.270 nan 0.000 0.462 37 D N 0.907 121.309 120.400 0.004 0.000 2.312 37 D HA -0.113 4.528 4.640 0.001 0.000 0.211 37 D C 0.567 176.793 176.300 -0.122 0.000 0.964 37 D CA 0.884 54.859 54.000 -0.041 0.000 0.877 37 D CB 0.034 40.808 40.800 -0.042 0.000 0.924 37 D HN 0.387 nan 8.370 nan 0.000 0.515 38 D N -0.069 120.179 120.400 -0.255 0.000 2.310 38 D HA -0.079 4.561 4.640 0.001 0.000 0.212 38 D C 0.062 175.940 176.300 -0.703 0.000 0.965 38 D CA 0.772 54.444 54.000 -0.546 0.000 0.879 38 D CB 0.082 40.368 40.800 -0.858 0.000 0.921 38 D HN 0.355 nan 8.370 nan 0.000 0.510 39 Y N -0.049 120.247 120.300 -0.007 0.000 2.393 39 Y HA 0.398 4.949 4.550 0.001 0.000 0.341 39 Y C 0.435 176.324 175.900 -0.020 0.000 0.988 39 Y CA -0.916 57.179 58.100 -0.007 0.000 1.078 39 Y CB 1.679 40.137 38.460 -0.004 0.000 1.203 39 Y HN -0.356 nan 8.280 nan 0.000 0.453 40 Q N 4.099 123.972 119.800 0.123 0.000 2.309 40 Q HA 0.427 4.767 4.340 0.001 0.000 0.270 40 Q C -1.644 174.391 176.000 0.058 0.000 1.023 40 Q CA -0.586 55.249 55.803 0.055 0.000 0.758 40 Q CB 1.410 30.163 28.738 0.025 0.000 1.247 40 Q HN 0.817 nan 8.270 nan 0.000 0.455 41 L N 3.353 124.586 121.223 0.017 0.000 2.426 41 L HA 0.179 4.519 4.340 0.001 0.000 0.271 41 L C 0.798 177.705 176.870 0.062 0.000 1.169 41 L CA -0.223 54.627 54.840 0.017 0.000 0.836 41 L CB 0.911 42.889 42.059 -0.134 0.000 1.112 41 L HN 0.541 nan 8.230 nan 0.000 0.465 42 V N 1.694 121.677 119.914 0.115 0.000 3.090 42 V HA 0.232 4.352 4.120 0.001 0.000 0.237 42 V C 0.414 176.586 176.094 0.129 0.000 1.209 42 V CA 0.227 62.587 62.300 0.099 0.000 1.209 42 V CB 0.534 32.403 31.823 0.078 0.000 0.971 42 V HN 0.784 nan 8.190 nan 0.000 0.477 43 R N 0.264 120.880 120.500 0.193 0.000 2.579 43 R HA 0.353 4.693 4.340 0.001 0.000 0.260 43 R C -1.064 175.342 176.300 0.178 0.000 1.103 43 R CA -0.576 55.619 56.100 0.158 0.000 0.942 43 R CB 1.831 32.187 30.300 0.094 0.000 1.251 43 R HN 0.087 nan 8.270 nan 0.000 0.450 44 K N 3.746 124.179 120.400 0.055 0.000 2.297 44 K HA 0.202 4.522 4.320 0.001 0.000 0.286 44 K C 0.495 176.991 176.600 -0.174 0.000 1.053 44 K CA -0.053 56.078 56.287 -0.261 0.000 0.940 44 K CB 0.731 33.078 32.500 -0.255 0.000 1.019 44 K HN 0.539 nan 8.250 nan 0.000 0.475 45 L N 2.288 123.383 121.223 -0.213 0.000 2.354 45 L HA 0.269 4.610 4.340 0.001 0.000 0.212 45 L C 0.972 177.762 176.870 -0.133 0.000 1.091 45 L CA 0.127 54.900 54.840 -0.113 0.000 0.828 45 L CB 0.463 42.489 42.059 -0.055 0.000 0.973 45 L HN 0.834 nan 8.230 nan 0.000 0.461 46 G N 0.247 108.927 108.800 -0.201 0.000 2.411 46 G HA2 0.361 4.322 3.960 0.001 0.000 0.295 46 G HA3 0.361 4.322 3.960 0.001 0.000 0.295 46 G C -1.730 173.069 174.900 -0.168 0.000 1.542 46 G CA -0.839 44.166 45.100 -0.157 0.000 0.814 46 G HN 0.049 nan 8.290 nan 0.000 0.557 47 R N 0.175 120.605 120.500 -0.116 0.000 2.445 47 R HA 0.790 5.131 4.340 0.001 0.000 0.308 47 R C 0.148 176.411 176.300 -0.062 0.000 0.961 47 R CA -0.231 55.818 56.100 -0.084 0.000 0.862 47 R CB 1.798 32.058 30.300 -0.067 0.000 1.144 47 R HN 0.911 nan 8.270 nan 0.000 0.447 48 G N 1.392 110.168 108.800 -0.040 0.000 2.667 48 G HA2 0.164 4.124 3.960 0.001 0.000 0.310 48 G HA3 0.164 4.124 3.960 0.001 0.000 0.310 48 G C -0.299 174.565 174.900 -0.060 0.000 1.259 48 G CA -0.834 44.246 45.100 -0.032 0.000 1.019 48 G HN 0.673 nan 8.290 nan 0.000 0.496 49 K N -1.336 118.993 120.400 -0.118 0.000 2.217 49 K HA 0.023 4.344 4.320 0.001 0.000 0.202 49 K C 0.939 177.328 176.600 -0.352 0.000 1.051 49 K CA 1.064 57.181 56.287 -0.284 0.000 0.952 49 K CB -0.082 32.146 32.500 -0.453 0.000 0.736 49 K HN 0.583 nan 8.250 nan 0.000 0.453 50 Y N -0.218 120.088 120.300 0.009 0.000 2.467 50 Y HA 0.103 4.653 4.550 0.001 0.000 0.250 50 Y C -0.023 175.900 175.900 0.038 0.000 1.155 50 Y CA -0.410 57.703 58.100 0.023 0.000 1.249 50 Y CB 1.091 39.562 38.460 0.018 0.000 1.146 50 Y HN -0.006 nan 8.280 nan 0.000 0.524 51 S N -1.406 114.378 115.700 0.140 0.000 2.683 51 S HA 0.276 4.746 4.470 0.001 0.000 0.278 51 S C -1.468 173.180 174.600 0.079 0.000 1.059 51 S CA -1.293 56.982 58.200 0.127 0.000 0.847 51 S CB 1.611 64.900 63.200 0.148 0.000 1.078 51 S HN 0.123 nan 8.310 nan 0.000 0.456 52 E N 0.204 120.468 120.200 0.107 0.000 2.227 52 E HA 0.722 5.072 4.350 0.001 0.000 0.268 52 E C -1.142 175.488 176.600 0.049 0.000 0.990 52 E CA -1.145 55.278 56.400 0.038 0.000 0.856 52 E CB 2.095 31.866 29.700 0.119 0.000 1.159 52 E HN 0.465 nan 8.360 nan 0.000 0.401 53 V N 2.745 122.534 119.914 -0.208 0.000 2.623 53 V HA 0.383 4.504 4.120 0.001 0.000 0.304 53 V C -1.256 174.636 176.094 -0.337 0.000 1.054 53 V CA -0.723 61.524 62.300 -0.088 0.000 0.882 53 V CB 0.828 32.624 31.823 -0.045 0.000 1.002 53 V HN 0.496 nan 8.190 nan 0.000 0.424 54 F N 1.619 121.609 119.950 0.066 0.000 2.520 54 F HA 0.496 5.023 4.527 0.001 0.000 0.322 54 F C 0.422 176.270 175.800 0.080 0.000 1.103 54 F CA -0.723 57.315 58.000 0.063 0.000 0.926 54 F CB 1.714 40.746 39.000 0.054 0.000 1.154 54 F HN 0.471 nan 8.300 nan 0.000 0.453 55 E N 1.732 122.070 120.200 0.229 0.000 2.373 55 E HA 0.602 4.952 4.350 0.001 0.000 0.267 55 E C -0.862 175.852 176.600 0.191 0.000 1.032 55 E CA -0.088 56.427 56.400 0.192 0.000 0.889 55 E CB 0.958 30.740 29.700 0.138 0.000 0.984 55 E HN 0.800 nan 8.360 nan 0.000 0.425 56 A N 3.814 126.723 122.820 0.149 0.000 2.557 56 A HA 0.650 4.970 4.320 0.001 0.000 0.292 56 A C -1.675 175.976 177.584 0.112 0.000 1.139 56 A CA -0.724 51.392 52.037 0.132 0.000 0.665 56 A CB 1.170 20.256 19.000 0.144 0.000 1.285 56 A HN 0.534 nan 8.150 nan 0.000 0.433 57 I N 1.019 121.662 120.570 0.123 0.000 2.512 57 I HA 0.323 4.493 4.170 0.001 0.000 0.287 57 I C -0.627 175.568 176.117 0.131 0.000 1.069 57 I CA -0.299 61.060 61.300 0.098 0.000 1.056 57 I CB 1.781 39.809 38.000 0.047 0.000 1.229 57 I HN 0.622 nan 8.210 nan 0.000 0.429 58 N N 6.552 125.336 118.700 0.140 0.000 2.416 58 N HA 0.090 4.831 4.740 0.001 0.000 0.265 58 N C 0.835 176.319 175.510 -0.042 0.000 1.195 58 N CA 0.497 53.578 53.050 0.052 0.000 0.943 58 N CB 0.828 39.380 38.487 0.109 0.000 1.115 58 N HN 0.687 nan 8.380 nan 0.000 0.481 59 I N 2.611 123.110 120.570 -0.118 0.000 2.928 59 I HA -0.127 4.043 4.170 0.001 0.000 0.266 59 I C 1.983 178.050 176.117 -0.084 0.000 1.234 59 I CA 0.818 62.067 61.300 -0.085 0.000 1.483 59 I CB 0.188 38.133 38.000 -0.093 0.000 1.097 59 I HN 0.514 nan 8.210 nan 0.000 0.455 60 T N 1.037 115.523 114.554 -0.115 0.000 3.023 60 T HA -0.025 4.325 4.350 0.001 0.000 0.266 60 T C 0.872 175.545 174.700 -0.044 0.000 1.093 60 T CA 1.474 63.524 62.100 -0.084 0.000 1.129 60 T CB -0.180 68.623 68.868 -0.109 0.000 0.899 60 T HN 0.537 nan 8.240 nan 0.000 0.491 61 N N -0.799 117.883 118.700 -0.030 0.000 2.193 61 N HA 0.175 4.916 4.740 0.001 0.000 0.236 61 N C 0.182 175.693 175.510 0.002 0.000 1.347 61 N CA -0.127 52.919 53.050 -0.008 0.000 0.812 61 N CB -1.019 37.470 38.487 0.003 0.000 1.297 61 N HN 0.206 nan 8.380 nan 0.000 0.499 62 N N -0.663 118.035 118.700 -0.003 0.000 2.732 62 N HA -0.261 4.480 4.740 0.001 0.000 0.250 62 N C -0.997 174.522 175.510 0.015 0.000 1.097 62 N CA 0.839 53.891 53.050 0.005 0.000 0.812 62 N CB -0.402 38.086 38.487 0.002 0.000 1.148 62 N HN 0.458 nan 8.380 nan 0.000 0.572 63 E N 1.262 121.480 120.200 0.030 0.000 2.413 63 E HA 0.108 4.458 4.350 0.001 0.000 0.263 63 E C -0.042 176.584 176.600 0.043 0.000 1.015 63 E CA 0.305 56.730 56.400 0.042 0.000 0.916 63 E CB 0.597 30.337 29.700 0.067 0.000 0.947 63 E HN 0.050 nan 8.360 nan 0.000 0.440 64 K N 1.262 121.669 120.400 0.011 0.000 2.202 64 K HA 0.440 4.761 4.320 0.001 0.000 0.264 64 K C -0.741 175.899 176.600 0.066 0.000 1.010 64 K CA -0.455 55.812 56.287 -0.032 0.000 0.940 64 K CB 1.309 33.668 32.500 -0.235 0.000 0.983 64 K HN 0.253 nan 8.250 nan 0.000 0.475 65 V N 1.142 121.117 119.914 0.103 0.000 3.242 65 V HA 0.275 4.395 4.120 0.001 0.000 0.298 65 V C -1.401 174.817 176.094 0.206 0.000 1.352 65 V CA -0.891 61.514 62.300 0.175 0.000 1.052 65 V CB 2.749 34.670 31.823 0.164 0.000 1.101 65 V HN 0.450 nan 8.190 nan 0.000 0.446 66 V N 2.516 122.564 119.914 0.223 0.000 2.588 66 V HA 0.634 4.755 4.120 0.001 0.000 0.304 66 V C -0.766 175.464 176.094 0.226 0.000 1.042 66 V CA -0.690 61.756 62.300 0.244 0.000 0.877 66 V CB 1.874 33.852 31.823 0.259 0.000 0.996 66 V HN 0.543 nan 8.190 nan 0.000 0.425 67 V N 4.039 124.083 119.914 0.216 0.000 2.350 67 V HA 0.434 4.554 4.120 0.001 0.000 0.285 67 V C -0.064 176.186 176.094 0.261 0.000 1.014 67 V CA -0.801 61.594 62.300 0.159 0.000 0.831 67 V CB 1.498 33.376 31.823 0.093 0.000 1.000 67 V HN 0.882 nan 8.190 nan 0.000 0.433 68 K N 5.869 126.418 120.400 0.249 0.000 2.266 68 K HA 0.524 4.844 4.320 0.001 0.000 0.274 68 K C -0.639 176.080 176.600 0.198 0.000 1.090 68 K CA -0.389 56.056 56.287 0.264 0.000 0.925 68 K CB 0.484 33.205 32.500 0.368 0.000 1.225 68 K HN 0.661 nan 8.250 nan 0.000 0.458 69 I N 6.479 127.183 120.570 0.223 0.000 2.337 69 I HA 0.121 4.291 4.170 0.001 0.000 0.291 69 I C -0.089 176.125 176.117 0.162 0.000 1.046 69 I CA -0.591 60.813 61.300 0.173 0.000 1.324 69 I CB 0.644 38.758 38.000 0.190 0.000 1.409 69 I HN 0.433 nan 8.210 nan 0.000 0.494 70 L N 7.404 128.710 121.223 0.138 0.000 2.305 70 L HA 0.322 4.662 4.340 0.001 0.000 0.281 70 L C 0.492 177.437 176.870 0.125 0.000 1.085 70 L CA -0.768 54.156 54.840 0.140 0.000 0.813 70 L CB 0.464 42.602 42.059 0.133 0.000 1.157 70 L HN 0.498 nan 8.230 nan 0.000 0.436 71 K N 3.526 124.006 120.400 0.132 0.000 2.295 71 K HA 0.239 4.560 4.320 0.001 0.000 0.270 71 K C -2.240 174.429 176.600 0.115 0.000 1.011 71 K CA -1.533 54.819 56.287 0.108 0.000 0.953 71 K CB 0.267 32.822 32.500 0.091 0.000 0.956 71 K HN 0.314 nan 8.250 nan 0.000 0.477 72 P HA 0.034 nan 4.420 nan 0.000 0.271 72 P C 0.011 177.372 177.300 0.101 0.000 1.233 72 P CA 0.027 63.180 63.100 0.087 0.000 0.764 72 P CB 0.813 32.551 31.700 0.063 0.000 0.825 73 V N 2.692 122.678 119.914 0.120 0.000 3.442 73 V HA 0.302 4.422 4.120 0.001 0.000 0.205 73 V C 0.366 176.525 176.094 0.108 0.000 1.320 73 V CA 0.734 63.115 62.300 0.135 0.000 1.306 73 V CB 0.069 32.025 31.823 0.223 0.000 1.267 73 V HN 0.387 nan 8.190 nan 0.000 0.538 74 K N 0.619 121.080 120.400 0.102 0.000 2.588 74 K HA 0.343 4.663 4.320 0.001 0.000 0.250 74 K C -0.039 176.616 176.600 0.092 0.000 0.972 74 K CA -0.320 56.022 56.287 0.091 0.000 0.821 74 K CB 2.573 35.127 32.500 0.090 0.000 1.249 74 K HN 0.106 nan 8.250 nan 0.000 0.442 75 K N 2.231 122.687 120.400 0.094 0.000 2.211 75 K HA -0.163 4.157 4.320 0.001 0.000 0.204 75 K C 1.546 178.222 176.600 0.127 0.000 1.047 75 K CA 1.742 58.091 56.287 0.104 0.000 0.935 75 K CB 0.212 32.770 32.500 0.096 0.000 0.728 75 K HN 0.436 nan 8.250 nan 0.000 0.452 76 K N 0.918 121.405 120.400 0.144 0.000 1.991 76 K HA -0.233 4.087 4.320 0.001 0.000 0.212 76 K C 2.061 178.757 176.600 0.160 0.000 1.049 76 K CA 2.017 58.441 56.287 0.228 0.000 0.932 76 K CB -0.121 32.513 32.500 0.222 0.000 0.717 76 K HN 0.056 nan 8.250 nan 0.000 0.441 77 K N 0.290 120.731 120.400 0.068 0.000 2.209 77 K HA -0.106 4.214 4.320 0.001 0.000 0.204 77 K C 1.873 178.450 176.600 -0.039 0.000 1.048 77 K CA 1.086 57.352 56.287 -0.034 0.000 0.940 77 K CB 0.074 32.545 32.500 -0.048 0.000 0.729 77 K HN 0.126 nan 8.250 nan 0.000 0.451 78 I N 1.405 121.991 120.570 0.028 0.000 2.333 78 I HA -0.157 4.013 4.170 0.001 0.000 0.246 78 I C 1.877 178.023 176.117 0.049 0.000 1.106 78 I CA 1.310 62.638 61.300 0.046 0.000 1.411 78 I CB -0.670 37.379 38.000 0.083 0.000 1.082 78 I HN 0.195 nan 8.210 nan 0.000 0.420 79 K N 0.245 120.692 120.400 0.079 0.000 2.155 79 K HA -0.117 4.204 4.320 0.001 0.000 0.203 79 K C 2.233 178.907 176.600 0.123 0.000 1.052 79 K CA 0.589 56.951 56.287 0.124 0.000 0.948 79 K CB -0.050 32.566 32.500 0.194 0.000 0.728 79 K HN 0.147 nan 8.250 nan 0.000 0.448 80 R N 1.740 122.205 120.500 -0.057 0.000 2.073 80 R HA -0.191 4.149 4.340 0.001 0.000 0.234 80 R C 2.035 178.275 176.300 -0.100 0.000 1.134 80 R CA 1.785 57.683 56.100 -0.338 0.000 0.952 80 R CB -0.036 29.771 30.300 -0.822 0.000 0.850 80 R HN 0.269 nan 8.270 nan 0.000 0.433 81 E N 0.236 120.406 120.200 -0.049 0.000 2.072 81 E HA -0.162 4.189 4.350 0.001 0.000 0.191 81 E C 2.116 178.749 176.600 0.055 0.000 0.985 81 E CA 1.202 57.619 56.400 0.027 0.000 0.801 81 E CB -0.089 29.644 29.700 0.054 0.000 0.750 81 E HN 0.400 nan 8.360 nan 0.000 0.452 82 I N 0.697 121.298 120.570 0.053 0.000 2.226 82 I HA -0.229 3.941 4.170 0.001 0.000 0.245 82 I C 2.458 178.614 176.117 0.064 0.000 1.100 82 I CA 1.008 62.337 61.300 0.048 0.000 1.374 82 I CB -0.106 37.908 38.000 0.023 0.000 1.057 82 I HN 0.023 nan 8.210 nan 0.000 0.413 83 K N 1.278 121.735 120.400 0.095 0.000 2.228 83 K HA 0.009 4.329 4.320 0.001 0.000 0.202 83 K C 1.726 178.307 176.600 -0.030 0.000 1.051 83 K CA 1.269 57.558 56.287 0.004 0.000 0.960 83 K CB -0.186 32.312 32.500 -0.003 0.000 0.743 83 K HN 0.250 nan 8.250 nan 0.000 0.458 84 I N -0.113 120.443 120.570 -0.024 0.000 2.480 84 I HA -0.144 4.026 4.170 0.001 0.000 0.251 84 I C 1.731 177.714 176.117 -0.223 0.000 1.124 84 I CA 0.551 61.763 61.300 -0.146 0.000 1.444 84 I CB 0.041 37.945 38.000 -0.160 0.000 1.098 84 I HN 0.056 nan 8.210 nan 0.000 0.428 85 L N 0.088 121.216 121.223 -0.157 0.000 2.093 85 L HA -0.177 4.163 4.340 0.001 0.000 0.208 85 L C 2.440 179.236 176.870 -0.123 0.000 1.085 85 L CA 1.373 56.106 54.840 -0.179 0.000 0.755 85 L CB -0.450 41.599 42.059 -0.016 0.000 0.904 85 L HN 0.217 nan 8.230 nan 0.000 0.435 86 E N -0.037 120.117 120.200 -0.076 0.000 2.047 86 E HA -0.192 4.159 4.350 0.001 0.000 0.191 86 E C 1.891 178.462 176.600 -0.049 0.000 0.987 86 E CA 1.093 57.463 56.400 -0.051 0.000 0.799 86 E CB -0.077 29.605 29.700 -0.030 0.000 0.752 86 E HN 0.449 nan 8.360 nan 0.000 0.449 87 N N 0.680 119.333 118.700 -0.078 0.000 2.149 87 N HA -0.136 4.604 4.740 0.001 0.000 0.188 87 N C 1.594 177.113 175.510 0.016 0.000 1.019 87 N CA 0.953 53.986 53.050 -0.028 0.000 0.857 87 N CB -0.087 38.322 38.487 -0.130 0.000 0.997 87 N HN 0.162 nan 8.380 nan 0.000 0.426 88 L N -0.133 121.046 121.223 -0.073 0.000 2.607 88 L HA 0.186 4.527 4.340 0.001 0.000 0.228 88 L C 0.679 177.537 176.870 -0.020 0.000 1.123 88 L CA -0.285 54.538 54.840 -0.028 0.000 0.890 88 L CB 0.082 41.961 42.059 -0.299 0.000 1.103 88 L HN -0.052 nan 8.230 nan 0.000 0.468 89 R N 0.815 121.295 120.500 -0.034 0.000 2.480 89 R HA 0.199 4.540 4.340 0.001 0.000 0.303 89 R C 1.180 177.465 176.300 -0.025 0.000 0.985 89 R CA 1.219 57.299 56.100 -0.033 0.000 1.051 89 R CB 0.123 30.413 30.300 -0.017 0.000 0.935 89 R HN 0.298 nan 8.270 nan 0.000 0.410 90 G N 2.230 110.991 108.800 -0.065 0.000 2.213 90 G HA2 -0.241 3.719 3.960 0.001 0.000 0.236 90 G HA3 -0.241 3.719 3.960 0.001 0.000 0.236 90 G C 0.422 175.189 174.900 -0.221 0.000 0.991 90 G CA -0.260 44.783 45.100 -0.094 0.000 0.629 90 G HN 0.958 nan 8.290 nan 0.000 0.517 91 G N 1.099 109.680 108.800 -0.365 0.000 2.594 91 G HA2 0.521 4.481 3.960 0.001 0.000 0.243 91 G HA3 0.521 4.481 3.960 0.001 0.000 0.243 91 G C -1.610 172.965 174.900 -0.542 0.000 1.229 91 G CA -0.136 44.411 45.100 -0.921 0.000 0.843 91 G HN 0.303 nan 8.290 nan 0.000 0.578 92 P HA 0.061 nan 4.420 nan 0.000 0.267 92 P C -0.153 177.038 177.300 -0.182 0.000 1.209 92 P CA -0.149 62.785 63.100 -0.277 0.000 0.763 92 P CB 0.580 32.131 31.700 -0.248 0.000 0.816 93 N N 0.307 118.943 118.700 -0.107 0.000 2.713 93 N HA -0.138 4.603 4.740 0.001 0.000 0.251 93 N C -0.101 175.406 175.510 -0.005 0.000 1.117 93 N CA 0.975 53.996 53.050 -0.049 0.000 0.770 93 N CB -1.349 37.108 38.487 -0.050 0.000 1.137 93 N HN 0.430 nan 8.380 nan 0.000 0.566 94 I N 1.243 121.797 120.570 -0.027 0.000 2.396 94 I HA 0.252 4.422 4.170 0.001 0.000 0.292 94 I C 1.310 177.437 176.117 0.016 0.000 0.999 94 I CA -0.880 60.437 61.300 0.028 0.000 1.310 94 I CB 0.890 38.828 38.000 -0.104 0.000 1.404 94 I HN 0.023 nan 8.210 nan 0.000 0.496 95 I N 5.233 125.855 120.570 0.088 0.000 2.634 95 I HA 0.022 4.192 4.170 0.001 0.000 0.284 95 I C 0.207 176.387 176.117 0.105 0.000 1.124 95 I CA 0.450 61.792 61.300 0.070 0.000 1.417 95 I CB 1.085 39.094 38.000 0.015 0.000 1.396 95 I HN 0.566 nan 8.210 nan 0.000 0.571 96 T N 8.326 122.970 114.554 0.149 0.000 2.771 96 T HA 0.231 4.581 4.350 0.001 0.000 0.291 96 T C -0.080 174.774 174.700 0.257 0.000 0.954 96 T CA -0.454 61.731 62.100 0.142 0.000 1.045 96 T CB 0.833 69.751 68.868 0.084 0.000 0.917 96 T HN 0.364 nan 8.240 nan 0.000 0.484 97 L N 4.160 125.465 121.223 0.138 0.000 2.325 97 L HA 0.490 4.830 4.340 0.001 0.000 0.284 97 L C 1.160 177.984 176.870 -0.078 0.000 1.089 97 L CA 0.080 54.876 54.840 -0.074 0.000 0.836 97 L CB -0.023 41.964 42.059 -0.121 0.000 1.184 97 L HN 0.781 nan 8.230 nan 0.000 0.444 98 A N 3.382 126.143 122.820 -0.098 0.000 1.975 98 A HA 0.123 4.444 4.320 0.001 0.000 0.215 98 A C 0.549 178.105 177.584 -0.047 0.000 1.170 98 A CA 0.912 52.927 52.037 -0.036 0.000 0.656 98 A CB -0.192 18.816 19.000 0.014 0.000 0.821 98 A HN 0.723 nan 8.150 nan 0.000 0.449 99 D N -3.058 117.262 120.400 -0.134 0.000 2.671 99 D HA 0.551 5.191 4.640 0.001 0.000 0.273 99 D C -1.896 174.310 176.300 -0.155 0.000 1.264 99 D CA -0.357 53.589 54.000 -0.090 0.000 0.788 99 D CB 1.032 41.835 40.800 0.006 0.000 1.324 99 D HN -0.021 nan 8.370 nan 0.000 0.424 100 I N 1.232 121.764 120.570 -0.064 0.000 2.512 100 I HA 0.482 4.652 4.170 0.001 0.000 0.287 100 I C -0.445 175.789 176.117 0.195 0.000 1.069 100 I CA -0.872 60.422 61.300 -0.011 0.000 1.056 100 I CB 1.883 39.825 38.000 -0.097 0.000 1.229 100 I HN 0.242 nan 8.210 nan 0.000 0.429 101 V N 2.100 122.135 119.914 0.201 0.000 3.001 101 V HA 0.626 4.746 4.120 0.001 0.000 0.314 101 V C -0.550 175.634 176.094 0.150 0.000 1.099 101 V CA -1.030 61.415 62.300 0.242 0.000 0.989 101 V CB 2.058 33.971 31.823 0.151 0.000 1.040 101 V HN 0.618 nan 8.190 nan 0.000 0.434 102 K N 1.953 122.319 120.400 -0.057 0.000 2.276 102 K HA 0.319 4.639 4.320 0.001 0.000 0.285 102 K C -0.590 175.949 176.600 -0.101 0.000 1.062 102 K CA -0.080 56.081 56.287 -0.210 0.000 0.918 102 K CB 0.648 32.873 32.500 -0.458 0.000 1.055 102 K HN 0.957 nan 8.250 nan 0.000 0.477 103 D N 4.461 124.820 120.400 -0.068 0.000 2.348 103 D HA 0.042 4.682 4.640 0.001 0.000 0.253 103 D C -1.436 174.821 176.300 -0.072 0.000 1.161 103 D CA -1.782 52.182 54.000 -0.060 0.000 0.876 103 D CB 1.069 41.839 40.800 -0.049 0.000 1.160 103 D HN 0.227 nan 8.370 nan 0.000 0.459 104 P HA -0.104 nan 4.420 nan 0.000 0.223 104 P C 1.155 178.424 177.300 -0.053 0.000 1.151 104 P CA 0.361 63.422 63.100 -0.065 0.000 0.787 104 P CB 0.334 32.001 31.700 -0.056 0.000 0.788 105 V N 0.957 120.841 119.914 -0.049 0.000 2.331 105 V HA -0.129 3.991 4.120 0.001 0.000 0.242 105 V C 2.740 178.820 176.094 -0.024 0.000 1.034 105 V CA 2.432 64.710 62.300 -0.035 0.000 1.027 105 V CB -1.383 30.418 31.823 -0.037 0.000 0.667 105 V HN 0.265 nan 8.190 nan 0.000 0.457 106 S N -0.471 115.216 115.700 -0.021 0.000 2.470 106 S HA -0.062 4.409 4.470 0.001 0.000 0.225 106 S C 1.217 175.811 174.600 -0.010 0.000 1.006 106 S CA 0.451 58.650 58.200 -0.002 0.000 0.934 106 S CB -0.243 62.968 63.200 0.018 0.000 0.778 106 S HN 0.525 nan 8.310 nan 0.000 0.517 107 R N 1.237 121.717 120.500 -0.035 0.000 3.758 107 R HA -0.125 4.215 4.340 0.001 0.000 0.299 107 R C -0.228 176.044 176.300 -0.048 0.000 1.182 107 R CA 1.084 57.150 56.100 -0.056 0.000 0.809 107 R CB -2.807 27.465 30.300 -0.048 0.000 1.249 107 R HN 0.804 nan 8.270 nan 0.000 0.497 108 T N -2.967 111.574 114.554 -0.022 0.000 2.924 108 T HA 0.685 5.035 4.350 0.001 0.000 0.291 108 T C -2.691 172.032 174.700 0.038 0.000 1.045 108 T CA -2.205 59.907 62.100 0.020 0.000 1.015 108 T CB 2.716 71.617 68.868 0.055 0.000 1.103 108 T HN -0.200 nan 8.240 nan 0.000 0.496 109 P HA 0.398 nan 4.420 nan 0.000 0.267 109 P C -1.113 176.268 177.300 0.136 0.000 1.200 109 P CA -0.267 62.966 63.100 0.221 0.000 0.772 109 P CB 0.346 32.234 31.700 0.314 0.000 0.855 110 A N 3.790 126.680 122.820 0.117 0.000 2.385 110 A HA 0.537 4.857 4.320 0.001 0.000 0.290 110 A C -0.440 177.125 177.584 -0.032 0.000 1.094 110 A CA -0.765 51.300 52.037 0.046 0.000 0.729 110 A CB 0.590 19.596 19.000 0.010 0.000 1.194 110 A HN 0.430 nan 8.150 nan 0.000 0.442 111 L N 3.036 124.216 121.223 -0.070 0.000 2.265 111 L HA 0.412 4.753 4.340 0.001 0.000 0.288 111 L C -0.473 176.122 176.870 -0.458 0.000 1.058 111 L CA -0.781 53.881 54.840 -0.296 0.000 0.809 111 L CB 1.275 43.147 42.059 -0.312 0.000 1.179 111 L HN 0.410 nan 8.230 nan 0.000 0.429 112 V N 4.174 123.770 119.914 -0.531 0.000 2.364 112 V HA 0.363 4.484 4.120 0.001 0.000 0.272 112 V C -0.038 175.758 176.094 -0.496 0.000 1.036 112 V CA -0.230 61.800 62.300 -0.450 0.000 0.880 112 V CB 0.652 32.149 31.823 -0.543 0.000 0.991 112 V HN 0.381 nan 8.190 nan 0.000 0.460 113 F N 2.045 121.986 119.950 -0.014 0.000 2.557 113 F HA 0.493 5.020 4.527 0.001 0.000 0.336 113 F C 0.892 176.717 175.800 0.043 0.000 1.058 113 F CA -1.123 56.888 58.000 0.018 0.000 0.988 113 F CB 0.895 39.915 39.000 0.034 0.000 1.275 113 F HN 0.618 nan 8.300 nan 0.000 0.488 114 E N 0.446 120.807 120.200 0.268 0.000 2.422 114 E HA -0.036 4.314 4.350 0.001 0.000 0.260 114 E C -0.759 175.962 176.600 0.202 0.000 1.108 114 E CA -0.428 56.086 56.400 0.190 0.000 0.943 114 E CB 0.604 30.384 29.700 0.133 0.000 0.961 114 E HN 0.632 nan 8.360 nan 0.000 0.443 115 H N 1.337 120.458 119.070 0.085 0.000 2.502 115 H HA 0.313 4.869 4.556 0.001 0.000 0.327 115 H C -1.284 174.062 175.328 0.030 0.000 1.099 115 H CA -0.746 55.340 56.048 0.062 0.000 1.323 115 H CB 1.232 31.027 29.762 0.056 0.000 1.450 115 H HN 0.294 nan 8.280 nan 0.000 0.502 116 V N 5.661 125.228 119.914 -0.579 0.000 2.444 116 V HA 0.014 4.134 4.120 0.001 0.000 0.294 116 V C 0.613 176.347 176.094 -0.600 0.000 1.022 116 V CA -1.096 60.954 62.300 -0.416 0.000 0.850 116 V CB 1.290 32.986 31.823 -0.211 0.000 0.992 116 V HN 0.729 nan 8.190 nan 0.000 0.426 117 N N 4.161 122.687 118.700 -0.290 0.000 3.103 117 N HA 0.012 4.752 4.740 0.001 0.000 0.305 117 N C 0.087 175.577 175.510 -0.032 0.000 1.232 117 N CA 0.185 53.197 53.050 -0.062 0.000 1.190 117 N CB -0.451 38.092 38.487 0.094 0.000 1.461 117 N HN 0.859 nan 8.380 nan 0.000 0.538 118 N N -0.021 118.633 118.700 -0.077 0.000 2.444 118 N HA 0.144 4.884 4.740 0.001 0.000 0.255 118 N C -0.796 174.716 175.510 0.003 0.000 1.255 118 N CA 0.073 53.098 53.050 -0.041 0.000 0.933 118 N CB 0.668 39.115 38.487 -0.066 0.000 1.143 118 N HN 0.063 nan 8.380 nan 0.000 0.453 119 T N 0.836 115.394 114.554 0.007 0.000 2.855 119 T HA 0.168 4.518 4.350 0.001 0.000 0.281 119 T C -0.782 173.917 174.700 -0.002 0.000 1.007 119 T CA -0.645 61.462 62.100 0.011 0.000 1.009 119 T CB 1.089 69.968 68.868 0.019 0.000 0.983 119 T HN 0.548 nan 8.240 nan 0.000 0.455 120 D N 1.116 121.513 120.400 -0.006 0.000 2.533 120 D HA -0.054 4.587 4.640 0.001 0.000 0.236 120 D C 0.857 177.120 176.300 -0.062 0.000 1.137 120 D CA -0.504 53.491 54.000 -0.008 0.000 0.867 120 D CB 0.273 41.051 40.800 -0.036 0.000 1.170 120 D HN 0.541 nan 8.370 nan 0.000 0.474 121 F N 3.231 123.065 119.950 -0.193 0.000 2.502 121 F HA 0.062 4.590 4.527 0.001 0.000 0.298 121 F C 1.548 177.110 175.800 -0.396 0.000 1.111 121 F CA 0.616 58.361 58.000 -0.424 0.000 1.445 121 F CB -0.026 38.616 39.000 -0.596 0.000 1.081 121 F HN 0.230 nan 8.300 nan 0.000 0.558 122 K N 0.640 120.439 120.400 -1.002 0.000 2.103 122 K HA -0.070 4.250 4.320 0.001 0.000 0.204 122 K C 2.078 178.460 176.600 -0.364 0.000 1.052 122 K CA 1.563 57.363 56.287 -0.812 0.000 0.945 122 K CB -0.301 31.856 32.500 -0.572 0.000 0.722 122 K HN 0.427 nan 8.250 nan 0.000 0.443 123 Q N -0.059 119.595 119.800 -0.243 0.000 2.172 123 Q HA -0.083 4.257 4.340 0.001 0.000 0.200 123 Q C 1.690 177.636 176.000 -0.089 0.000 0.964 123 Q CA 0.783 56.511 55.803 -0.125 0.000 0.855 123 Q CB 0.055 28.744 28.738 -0.082 0.000 0.918 123 Q HN 0.135 nan 8.270 nan 0.000 0.444 124 L N -1.095 120.067 121.223 -0.101 0.000 2.298 124 L HA -0.003 4.338 4.340 0.001 0.000 0.209 124 L C 1.322 178.302 176.870 0.183 0.000 1.084 124 L CA 1.357 56.187 54.840 -0.017 0.000 0.816 124 L CB -0.112 41.931 42.059 -0.027 0.000 0.967 124 L HN 0.138 nan 8.230 nan 0.000 0.460 125 Y N -0.512 119.755 120.300 -0.054 0.000 2.544 125 Y HA 0.130 4.680 4.550 0.001 0.000 0.286 125 Y C 2.123 178.014 175.900 -0.015 0.000 1.141 125 Y CA 0.148 58.243 58.100 -0.008 0.000 1.299 125 Y CB -0.529 37.957 38.460 0.043 0.000 1.030 125 Y HN 0.369 nan 8.280 nan 0.000 0.543 126 Q N -1.019 118.846 119.800 0.110 0.000 2.403 126 Q HA 0.036 4.377 4.340 0.001 0.000 0.203 126 Q C 0.706 176.739 176.000 0.056 0.000 0.932 126 Q CA 0.814 56.655 55.803 0.064 0.000 0.945 126 Q CB 0.332 29.081 28.738 0.018 0.000 1.045 126 Q HN 0.308 nan 8.270 nan 0.000 0.511 127 T N -1.262 113.324 114.554 0.055 0.000 3.009 127 T HA 0.230 4.580 4.350 0.001 0.000 0.267 127 T C 0.369 175.100 174.700 0.051 0.000 0.942 127 T CA -0.366 61.755 62.100 0.036 0.000 0.883 127 T CB 0.675 69.540 68.868 -0.005 0.000 1.192 127 T HN 0.043 nan 8.240 nan 0.000 0.524 128 L N 3.873 125.135 121.223 0.066 0.000 2.453 128 L HA 0.273 4.613 4.340 0.001 0.000 0.272 128 L C 1.305 178.239 176.870 0.107 0.000 1.182 128 L CA 0.009 54.908 54.840 0.098 0.000 0.858 128 L CB 0.479 42.598 42.059 0.100 0.000 1.120 128 L HN 0.337 nan 8.230 nan 0.000 0.474 129 T N -1.920 112.709 114.554 0.125 0.000 2.824 129 T HA 0.045 4.395 4.350 0.001 0.000 0.277 129 T C 0.848 175.611 174.700 0.106 0.000 0.975 129 T CA -0.557 61.615 62.100 0.121 0.000 0.966 129 T CB 1.380 70.313 68.868 0.107 0.000 1.054 129 T HN 0.645 nan 8.240 nan 0.000 0.533 130 D N -0.835 119.627 120.400 0.103 0.000 2.149 130 D HA -0.190 4.450 4.640 0.001 0.000 0.198 130 D C 1.537 177.844 176.300 0.013 0.000 0.990 130 D CA 1.506 55.532 54.000 0.043 0.000 0.839 130 D CB -0.434 40.390 40.800 0.040 0.000 0.948 130 D HN 0.669 nan 8.370 nan 0.000 0.460 131 Y N 1.016 121.280 120.300 -0.059 0.000 2.163 131 Y HA -0.112 4.439 4.550 0.001 0.000 0.288 131 Y C 1.862 177.732 175.900 -0.050 0.000 1.136 131 Y CA 1.895 59.944 58.100 -0.085 0.000 1.147 131 Y CB -0.332 38.075 38.460 -0.090 0.000 0.987 131 Y HN -0.086 nan 8.280 nan 0.000 0.509 132 D N 0.420 120.836 120.400 0.028 0.000 2.133 132 D HA -0.235 4.405 4.640 0.001 0.000 0.195 132 D C 2.269 178.582 176.300 0.022 0.000 0.997 132 D CA 2.026 56.015 54.000 -0.019 0.000 0.840 132 D CB -0.345 40.579 40.800 0.206 0.000 0.947 132 D HN 0.465 nan 8.370 nan 0.000 0.452 133 I N 0.588 121.181 120.570 0.039 0.000 2.252 133 I HA -0.232 3.939 4.170 0.001 0.000 0.245 133 I C 2.495 178.646 176.117 0.056 0.000 1.102 133 I CA 1.017 62.353 61.300 0.060 0.000 1.385 133 I CB -0.076 37.924 38.000 0.001 0.000 1.064 133 I HN -0.100 nan 8.210 nan 0.000 0.414 134 R N -0.058 120.372 120.500 -0.116 0.000 2.075 134 R HA -0.164 4.177 4.340 0.001 0.000 0.232 134 R C 2.291 178.584 176.300 -0.011 0.000 1.126 134 R CA 1.531 57.523 56.100 -0.182 0.000 0.963 134 R CB -0.584 29.335 30.300 -0.635 0.000 0.858 134 R HN 0.220 nan 8.270 nan 0.000 0.435 135 F N 0.527 120.244 119.950 -0.389 0.000 2.046 135 F HA -0.274 4.253 4.527 0.001 0.000 0.297 135 F C 1.731 177.426 175.800 -0.174 0.000 1.123 135 F CA 1.569 59.311 58.000 -0.429 0.000 1.199 135 F CB -0.293 38.273 39.000 -0.724 0.000 0.972 135 F HN -0.075 nan 8.300 nan 0.000 0.474 136 Y N -0.509 119.872 120.300 0.134 0.000 2.293 136 Y HA -0.194 4.356 4.550 0.001 0.000 0.291 136 Y C 2.471 178.369 175.900 -0.003 0.000 1.137 136 Y CA 0.937 59.073 58.100 0.060 0.000 1.202 136 Y CB -0.817 37.741 38.460 0.162 0.000 0.990 136 Y HN 0.097 nan 8.280 nan 0.000 0.537 137 M N -1.755 117.976 119.600 0.219 0.000 2.117 137 M HA -0.263 4.218 4.480 0.001 0.000 0.262 137 M C 1.985 178.325 176.300 0.066 0.000 1.065 137 M CA 1.568 57.004 55.300 0.225 0.000 1.114 137 M CB -1.272 31.597 32.600 0.448 0.000 1.361 137 M HN 0.362 nan 8.290 nan 0.000 0.408 138 Y N 1.662 121.818 120.300 -0.240 0.000 2.224 138 Y HA -0.205 4.346 4.550 0.001 0.000 0.289 138 Y C 2.308 177.965 175.900 -0.404 0.000 1.146 138 Y CA 1.609 59.335 58.100 -0.622 0.000 1.182 138 Y CB -0.045 37.992 38.460 -0.706 0.000 0.983 138 Y HN 0.229 nan 8.280 nan 0.000 0.524 139 E N 0.112 120.166 120.200 -0.243 0.000 2.106 139 E HA -0.175 4.175 4.350 0.001 0.000 0.192 139 E C 2.287 178.785 176.600 -0.170 0.000 0.984 139 E CA 1.508 57.772 56.400 -0.226 0.000 0.806 139 E CB -0.320 29.293 29.700 -0.145 0.000 0.750 139 E HN 0.590 nan 8.360 nan 0.000 0.458 140 I N 0.617 121.118 120.570 -0.115 0.000 2.439 140 I HA -0.216 3.955 4.170 0.001 0.000 0.251 140 I C 2.399 178.420 176.117 -0.159 0.000 1.139 140 I CA 0.563 61.797 61.300 -0.110 0.000 1.438 140 I CB -0.179 37.778 38.000 -0.070 0.000 1.085 140 I HN 0.023 nan 8.210 nan 0.000 0.427 141 L N 0.556 121.646 121.223 -0.221 0.000 2.056 141 L HA -0.199 4.142 4.340 0.001 0.000 0.207 141 L C 2.581 179.272 176.870 -0.297 0.000 1.078 141 L CA 1.429 56.115 54.840 -0.257 0.000 0.749 141 L CB -0.478 41.361 42.059 -0.366 0.000 0.901 141 L HN 0.140 nan 8.230 nan 0.000 0.433 142 K N -0.133 120.031 120.400 -0.394 0.000 2.074 142 K HA -0.236 4.084 4.320 0.001 0.000 0.209 142 K C 2.147 178.653 176.600 -0.157 0.000 1.048 142 K CA 1.613 57.718 56.287 -0.303 0.000 0.926 142 K CB -0.263 32.050 32.500 -0.312 0.000 0.713 142 K HN 0.339 nan 8.250 nan 0.000 0.444 143 A N 1.022 123.761 122.820 -0.136 0.000 1.897 143 A HA -0.089 4.232 4.320 0.001 0.000 0.215 143 A C 2.094 179.655 177.584 -0.039 0.000 1.181 143 A CA 1.057 53.066 52.037 -0.045 0.000 0.620 143 A CB -0.430 18.554 19.000 -0.026 0.000 0.821 143 A HN 0.151 nan 8.150 nan 0.000 0.443 144 L N -0.718 120.410 121.223 -0.159 0.000 2.072 144 L HA -0.152 4.189 4.340 0.001 0.000 0.205 144 L C 2.404 178.969 176.870 -0.508 0.000 1.079 144 L CA 1.727 56.348 54.840 -0.365 0.000 0.752 144 L CB -0.445 41.433 42.059 -0.303 0.000 0.906 144 L HN 0.476 nan 8.230 nan 0.000 0.436 145 D N -0.889 119.381 120.400 -0.217 0.000 2.144 145 D HA -0.277 4.363 4.640 0.001 0.000 0.199 145 D C 2.061 178.299 176.300 -0.103 0.000 0.984 145 D CA 1.138 55.090 54.000 -0.080 0.000 0.834 145 D CB -0.035 40.760 40.800 -0.009 0.000 0.955 145 D HN 0.270 nan 8.370 nan 0.000 0.465 146 Y N 0.713 120.898 120.300 -0.191 0.000 2.145 146 Y HA -0.232 4.319 4.550 0.001 0.000 0.286 146 Y C 2.644 178.424 175.900 -0.200 0.000 1.145 146 Y CA 1.984 59.978 58.100 -0.177 0.000 1.148 146 Y CB -0.781 37.597 38.460 -0.137 0.000 0.981 146 Y HN 0.375 nan 8.280 nan 0.000 0.507 147 C N -0.358 118.871 119.300 -0.119 0.000 2.466 147 C HA -0.126 4.334 4.460 0.001 0.000 0.278 147 C C 2.549 177.463 174.990 -0.126 0.000 1.288 147 C CA 1.200 60.153 59.018 -0.109 0.000 1.722 147 C CB -1.499 26.345 27.740 0.172 0.000 2.017 147 C HN 0.565 nan 8.230 nan 0.000 0.488 148 H N 2.499 121.427 119.070 -0.237 0.000 2.353 148 H HA -0.092 4.464 4.556 0.001 0.000 0.298 148 H C 2.707 177.378 175.328 -1.095 0.000 1.103 148 H CA 2.477 58.153 56.048 -0.620 0.000 1.293 148 H CB -0.881 28.573 29.762 -0.513 0.000 1.372 148 H HN 0.778 nan 8.280 nan 0.000 0.501 149 S N -0.352 114.700 115.700 -1.081 0.000 2.481 149 S HA -0.041 4.429 4.470 0.001 0.000 0.231 149 S C 1.675 175.827 174.600 -0.747 0.000 0.996 149 S CA 0.599 57.914 58.200 -1.474 0.000 0.942 149 S CB -0.002 62.645 63.200 -0.922 0.000 0.768 149 S HN 0.141 nan 8.310 nan 0.000 0.520 150 M N 1.018 120.290 119.600 -0.548 0.000 2.453 150 M HA 0.307 4.787 4.480 0.001 0.000 0.239 150 M C 1.334 177.635 176.300 0.001 0.000 1.151 150 M CA 0.575 55.710 55.300 -0.274 0.000 0.989 150 M CB -0.622 31.790 32.600 -0.315 0.000 1.548 150 M HN 0.609 nan 8.290 nan 0.000 0.479 151 G N 2.179 110.968 108.800 -0.017 0.000 2.171 151 G HA2 -0.225 3.735 3.960 0.001 0.000 0.238 151 G HA3 -0.225 3.735 3.960 0.001 0.000 0.238 151 G C -0.167 174.929 174.900 0.327 0.000 1.039 151 G CA -0.181 45.086 45.100 0.279 0.000 0.759 151 G HN 0.479 nan 8.290 nan 0.000 0.501 152 I N 0.414 121.156 120.570 0.287 0.000 2.534 152 I HA 0.505 4.676 4.170 0.001 0.000 0.288 152 I C 0.483 176.834 176.117 0.390 0.000 1.077 152 I CA -1.016 60.366 61.300 0.137 0.000 1.051 152 I CB 1.743 39.686 38.000 -0.096 0.000 1.234 152 I HN 0.214 nan 8.210 nan 0.000 0.425 153 M N 3.824 123.600 119.600 0.293 0.000 2.367 153 M HA 0.418 4.898 4.480 0.001 0.000 0.339 153 M C 0.837 177.279 176.300 0.235 0.000 1.177 153 M CA -0.556 54.946 55.300 0.338 0.000 1.068 153 M CB 1.530 34.212 32.600 0.136 0.000 1.602 153 M HN 0.575 nan 8.290 nan 0.000 0.457 154 H N 2.520 121.662 119.070 0.121 0.000 2.384 154 H HA 0.105 4.661 4.556 0.001 0.000 0.300 154 H C 0.450 175.705 175.328 -0.122 0.000 1.057 154 H CA 1.546 57.523 56.048 -0.118 0.000 1.370 154 H CB 0.456 30.014 29.762 -0.339 0.000 1.417 154 H HN 0.840 nan 8.280 nan 0.000 0.527 155 R N -0.068 120.453 120.500 0.035 0.000 4.023 155 R HA -0.199 4.141 4.340 0.001 0.000 0.368 155 R C -0.572 175.700 176.300 -0.046 0.000 1.187 155 R CA 1.174 57.262 56.100 -0.019 0.000 1.089 155 R CB -1.366 28.914 30.300 -0.033 0.000 1.574 155 R HN 0.315 nan 8.270 nan 0.000 0.564 156 D N -0.060 120.347 120.400 0.011 0.000 3.078 156 D HA 0.146 4.786 4.640 0.001 0.000 0.363 156 D C -0.933 175.399 176.300 0.054 0.000 1.391 156 D CA -0.180 53.815 54.000 -0.008 0.000 0.754 156 D CB 0.776 41.494 40.800 -0.138 0.000 1.238 156 D HN -0.039 nan 8.370 nan 0.000 0.500 157 V N 3.030 122.940 119.914 -0.006 0.000 2.405 157 V HA 0.315 4.435 4.120 0.001 0.000 0.264 157 V C 0.426 176.274 176.094 -0.411 0.000 1.048 157 V CA 0.336 62.497 62.300 -0.232 0.000 0.966 157 V CB 0.471 32.178 31.823 -0.192 0.000 1.015 157 V HN 0.300 nan 8.190 nan 0.000 0.477 158 K N 4.644 124.730 120.400 -0.523 0.000 2.579 158 K HA 0.531 4.852 4.320 0.001 0.000 0.284 158 K C -2.869 173.369 176.600 -0.604 0.000 0.990 158 K CA -1.645 54.113 56.287 -0.882 0.000 0.880 158 K CB 1.784 33.654 32.500 -1.050 0.000 1.488 158 K HN 0.061 nan 8.250 nan 0.000 0.425 159 P HA -0.121 nan 4.420 nan 0.000 0.218 159 P C 0.583 177.517 177.300 -0.609 0.000 1.148 159 P CA 1.357 64.108 63.100 -0.582 0.000 0.822 159 P CB -0.072 31.115 31.700 -0.856 0.000 0.784 160 H N -1.770 116.959 119.070 -0.568 0.000 2.457 160 H HA 0.011 4.567 4.556 0.001 0.000 0.294 160 H C 1.140 176.308 175.328 -0.266 0.000 1.064 160 H CA 0.568 56.388 56.048 -0.380 0.000 1.330 160 H CB -0.192 29.397 29.762 -0.289 0.000 1.395 160 H HN 0.054 nan 8.280 nan 0.000 0.541 161 N N 0.451 119.050 118.700 -0.168 0.000 2.449 161 N HA 0.011 4.752 4.740 0.001 0.000 0.191 161 N C -0.820 174.564 175.510 -0.211 0.000 1.161 161 N CA 0.224 53.165 53.050 -0.182 0.000 0.863 161 N CB 0.841 39.210 38.487 -0.196 0.000 0.980 161 N HN 0.018 nan 8.380 nan 0.000 0.458 162 V N 2.177 121.973 119.914 -0.196 0.000 2.325 162 V HA 0.303 4.424 4.120 0.001 0.000 0.280 162 V C -0.100 175.917 176.094 -0.128 0.000 1.016 162 V CA -0.575 61.625 62.300 -0.166 0.000 0.818 162 V CB 1.342 33.071 31.823 -0.158 0.000 1.019 162 V HN 0.061 nan 8.190 nan 0.000 0.434 163 M N 6.014 125.547 119.600 -0.112 0.000 2.146 163 M HA 0.480 4.960 4.480 0.001 0.000 0.352 163 M C -0.536 175.708 176.300 -0.092 0.000 1.343 163 M CA 0.242 55.483 55.300 -0.098 0.000 1.115 163 M CB 0.709 33.246 32.600 -0.104 0.000 1.657 163 M HN 0.399 nan 8.290 nan 0.000 0.471 164 I N 2.486 122.998 120.570 -0.097 0.000 2.389 164 I HA 0.181 4.351 4.170 0.001 0.000 0.288 164 I C -0.001 176.104 176.117 -0.020 0.000 0.999 164 I CA -0.651 60.581 61.300 -0.113 0.000 1.129 164 I CB 1.771 39.599 38.000 -0.286 0.000 1.288 164 I HN 0.468 nan 8.210 nan 0.000 0.444 165 D N 4.773 125.197 120.400 0.040 0.000 2.494 165 D HA 0.048 4.688 4.640 0.001 0.000 0.217 165 D C 1.038 177.470 176.300 0.221 0.000 1.153 165 D CA 0.070 54.135 54.000 0.107 0.000 0.954 165 D CB 0.367 41.205 40.800 0.063 0.000 1.034 165 D HN 0.458 nan 8.370 nan 0.000 0.518 166 H N 2.446 121.590 119.070 0.124 0.000 2.456 166 H HA -0.067 4.489 4.556 0.001 0.000 0.296 166 H C 1.589 177.022 175.328 0.175 0.000 1.079 166 H CA 1.840 58.003 56.048 0.191 0.000 1.322 166 H CB 0.436 30.287 29.762 0.149 0.000 1.388 166 H HN 0.553 nan 8.280 nan 0.000 0.538 167 E N -0.681 119.630 120.200 0.185 0.000 2.038 167 E HA -0.216 4.134 4.350 0.001 0.000 0.195 167 E C 1.001 177.611 176.600 0.016 0.000 1.000 167 E CA 1.569 58.029 56.400 0.100 0.000 0.803 167 E CB 0.017 29.845 29.700 0.213 0.000 0.750 167 E HN 0.669 nan 8.360 nan 0.000 0.448 168 H N -0.676 118.413 119.070 0.032 0.000 2.551 168 H HA 0.316 4.873 4.556 0.001 0.000 0.271 168 H C -0.145 175.219 175.328 0.061 0.000 0.984 168 H CA 0.237 56.306 56.048 0.035 0.000 1.164 168 H CB 0.376 30.172 29.762 0.057 0.000 1.437 168 H HN 0.095 nan 8.280 nan 0.000 0.550 169 R N 0.156 120.770 120.500 0.191 0.000 3.516 169 R HA -0.206 4.135 4.340 0.001 0.000 0.271 169 R C -0.314 176.244 176.300 0.430 0.000 1.098 169 R CA 0.455 56.732 56.100 0.296 0.000 0.732 169 R CB -1.673 28.630 30.300 0.005 0.000 1.152 169 R HN 0.333 nan 8.270 nan 0.000 0.455 170 K N 1.053 121.645 120.400 0.320 0.000 2.156 170 K HA 0.550 4.871 4.320 0.001 0.000 0.271 170 K C -0.466 176.243 176.600 0.183 0.000 0.995 170 K CA -0.492 55.929 56.287 0.224 0.000 0.890 170 K CB 0.950 33.521 32.500 0.119 0.000 1.073 170 K HN 0.160 nan 8.250 nan 0.000 0.454 171 L N 3.228 124.536 121.223 0.142 0.000 2.401 171 L HA 0.598 4.939 4.340 0.001 0.000 0.266 171 L C -1.439 175.441 176.870 0.016 0.000 0.991 171 L CA -0.674 54.203 54.840 0.062 0.000 0.818 171 L CB 1.569 43.695 42.059 0.112 0.000 1.321 171 L HN 0.585 nan 8.230 nan 0.000 0.413 172 R N 4.110 124.598 120.500 -0.020 0.000 2.522 172 R HA 0.423 4.763 4.340 0.001 0.000 0.283 172 R C -1.694 174.587 176.300 -0.031 0.000 1.074 172 R CA -0.809 55.281 56.100 -0.015 0.000 0.925 172 R CB 2.009 32.296 30.300 -0.021 0.000 1.205 172 R HN 0.511 nan 8.270 nan 0.000 0.436 173 L N 5.320 126.552 121.223 0.015 0.000 2.281 173 L HA 0.477 4.817 4.340 0.001 0.000 0.285 173 L C 0.039 176.975 176.870 0.111 0.000 1.074 173 L CA -0.122 54.702 54.840 -0.027 0.000 0.817 173 L CB 0.295 42.341 42.059 -0.022 0.000 1.168 173 L HN 0.664 nan 8.230 nan 0.000 0.434 174 I N 0.621 121.151 120.570 -0.066 0.000 3.436 174 I HA 0.635 4.805 4.170 0.001 0.000 0.296 174 I C -0.426 175.594 176.117 -0.162 0.000 1.143 174 I CA -1.003 60.267 61.300 -0.049 0.000 1.009 174 I CB 1.297 39.198 38.000 -0.165 0.000 1.301 174 I HN 0.597 nan 8.210 nan 0.000 0.503 175 D N 1.370 121.709 120.400 -0.103 0.000 3.508 175 D HA -0.225 4.416 4.640 0.001 0.000 0.232 175 D C -1.085 175.053 176.300 -0.270 0.000 1.131 175 D CA 0.799 54.731 54.000 -0.112 0.000 1.040 175 D CB -0.599 40.125 40.800 -0.127 0.000 0.879 175 D HN 0.633 nan 8.370 nan 0.000 0.407 176 W N 1.817 123.073 121.300 -0.074 0.000 3.269 176 W HA 0.496 5.156 4.660 0.001 0.000 0.413 176 W C 2.019 178.427 176.519 -0.185 0.000 1.057 176 W CA -0.053 57.196 57.345 -0.160 0.000 1.953 176 W CB 0.173 29.604 29.460 -0.049 0.000 1.053 176 W HN 0.456 nan 8.180 nan 0.000 0.753 177 G N 0.010 108.764 108.800 -0.078 0.000 2.421 177 G HA2 -0.150 3.811 3.960 0.001 0.000 0.217 177 G HA3 -0.150 3.811 3.960 0.001 0.000 0.217 177 G C 1.235 176.019 174.900 -0.192 0.000 1.143 177 G CA 0.573 45.605 45.100 -0.113 0.000 0.784 177 G HN 0.266 nan 8.290 nan 0.000 0.541 178 L N 0.612 121.687 121.223 -0.246 0.000 2.607 178 L HA 0.350 4.691 4.340 0.001 0.000 0.228 178 L C 1.703 178.458 176.870 -0.190 0.000 1.123 178 L CA -0.400 54.310 54.840 -0.216 0.000 0.890 178 L CB -0.113 41.821 42.059 -0.209 0.000 1.103 178 L HN 0.191 nan 8.230 nan 0.000 0.468 179 A N 0.918 123.614 122.820 -0.208 0.000 2.466 179 A HA 0.246 4.566 4.320 0.001 0.000 0.238 179 A C 0.009 177.555 177.584 -0.063 0.000 1.074 179 A CA 0.445 52.422 52.037 -0.099 0.000 0.774 179 A CB 0.484 19.552 19.000 0.114 0.000 1.015 179 A HN 0.278 nan 8.150 nan 0.000 0.498 180 E N -0.225 119.944 120.200 -0.051 0.000 2.430 180 E HA 0.595 4.945 4.350 0.001 0.000 0.279 180 E C -1.762 174.827 176.600 -0.018 0.000 1.003 180 E CA -0.604 55.812 56.400 0.027 0.000 0.801 180 E CB 0.736 30.496 29.700 0.099 0.000 1.313 180 E HN 0.372 nan 8.360 nan 0.000 0.459 181 F N 2.400 122.462 119.950 0.186 0.000 2.424 181 F HA 0.251 4.778 4.527 0.001 0.000 0.356 181 F C -0.113 175.711 175.800 0.039 0.000 1.110 181 F CA -0.288 57.790 58.000 0.130 0.000 1.161 181 F CB 0.489 39.595 39.000 0.177 0.000 1.115 181 F HN 0.356 nan 8.300 nan 0.000 0.507 182 Y N 4.304 124.585 120.300 -0.031 0.000 2.480 182 Y HA 0.219 4.769 4.550 0.001 0.000 0.341 182 Y C -0.656 175.120 175.900 -0.206 0.000 1.031 182 Y CA -0.371 57.637 58.100 -0.154 0.000 1.295 182 Y CB -0.262 37.885 38.460 -0.521 0.000 1.162 182 Y HN 0.524 nan 8.280 nan 0.000 0.523 183 H N 7.178 125.883 119.070 -0.609 0.000 2.547 183 H HA 0.350 4.907 4.556 0.001 0.000 0.342 183 H C -2.394 172.409 175.328 -0.875 0.000 1.048 183 H CA -2.230 53.436 56.048 -0.637 0.000 1.204 183 H CB 1.313 30.812 29.762 -0.438 0.000 1.493 183 H HN 0.516 nan 8.280 nan 0.000 0.511 184 P HA 0.055 nan 4.420 nan 0.000 0.271 184 P C 0.957 178.136 177.300 -0.201 0.000 1.216 184 P CA 0.683 63.574 63.100 -0.349 0.000 0.776 184 P CB 1.044 32.702 31.700 -0.072 0.000 0.881 185 G N 1.391 110.119 108.800 -0.120 0.000 2.253 185 G HA2 -0.269 3.691 3.960 0.001 0.000 0.251 185 G HA3 -0.269 3.691 3.960 0.001 0.000 0.251 185 G C 0.247 175.027 174.900 -0.199 0.000 0.998 185 G CA -0.100 44.929 45.100 -0.118 0.000 0.621 185 G HN 0.640 nan 8.290 nan 0.000 0.524 186 Q N 1.183 120.805 119.800 -0.297 0.000 2.314 186 Q HA 0.412 4.752 4.340 0.001 0.000 0.258 186 Q C -0.106 175.536 176.000 -0.598 0.000 0.954 186 Q CA -0.092 55.425 55.803 -0.476 0.000 0.890 186 Q CB 0.367 28.737 28.738 -0.614 0.000 1.210 186 Q HN 0.586 nan 8.270 nan 0.000 0.410 187 E N 3.238 123.113 120.200 -0.542 0.000 2.200 187 E HA 0.178 4.529 4.350 0.001 0.000 0.283 187 E C -1.170 175.098 176.600 -0.554 0.000 1.015 187 E CA -0.185 55.951 56.400 -0.440 0.000 0.819 187 E CB 0.811 30.349 29.700 -0.270 0.000 1.081 187 E HN 0.434 nan 8.360 nan 0.000 0.397 188 Y N 1.067 121.208 120.300 -0.265 0.000 2.534 188 Y HA 0.150 4.700 4.550 0.001 0.000 0.329 188 Y C 0.663 176.564 175.900 0.002 0.000 1.154 188 Y CA -1.130 56.863 58.100 -0.178 0.000 1.192 188 Y CB 0.859 39.070 38.460 -0.416 0.000 1.275 188 Y HN 0.451 nan 8.280 nan 0.000 0.491 189 N N 0.297 119.148 118.700 0.252 0.000 2.475 189 N HA 0.071 4.811 4.740 0.001 0.000 0.267 189 N C 0.510 176.184 175.510 0.273 0.000 1.169 189 N CA -0.086 53.085 53.050 0.201 0.000 0.947 189 N CB 1.183 39.759 38.487 0.149 0.000 1.061 189 N HN 0.570 nan 8.380 nan 0.000 0.466 190 V N 1.427 121.460 119.914 0.198 0.000 3.510 190 V HA 0.244 4.365 4.120 0.001 0.000 0.270 190 V C 0.492 176.618 176.094 0.053 0.000 1.201 190 V CA 0.648 63.030 62.300 0.137 0.000 1.166 190 V CB -0.491 31.392 31.823 0.101 0.000 0.825 190 V HN 0.439 nan 8.190 nan 0.000 0.484 191 R N 2.282 122.823 120.500 0.068 0.000 4.071 191 R HA 0.529 4.870 4.340 0.001 0.000 0.220 191 R C -0.199 176.124 176.300 0.038 0.000 1.614 191 R CA 0.111 56.235 56.100 0.039 0.000 1.505 191 R CB -0.176 30.152 30.300 0.047 0.000 1.384 191 R HN 0.635 nan 8.270 nan 0.000 0.758 192 V N -2.986 116.933 119.914 0.009 0.000 3.158 192 V HA 0.969 5.089 4.120 0.001 0.000 0.311 192 V C 0.181 176.263 176.094 -0.021 0.000 1.181 192 V CA -0.855 61.443 62.300 -0.004 0.000 1.054 192 V CB 1.689 33.510 31.823 -0.003 0.000 1.085 192 V HN 0.676 nan 8.190 nan 0.000 0.446 193 A N 0.607 123.417 122.820 -0.018 0.000 6.560 193 A HA 0.031 4.351 4.320 0.001 0.000 0.337 193 A C 0.273 177.877 177.584 0.033 0.000 1.915 193 A CA 0.584 52.627 52.037 0.010 0.000 0.634 193 A CB -2.297 16.726 19.000 0.038 0.000 1.742 193 A HN 2.096 nan 8.150 nan 0.000 0.412 194 S N -0.695 115.057 115.700 0.086 0.000 2.646 194 S HA 0.500 4.970 4.470 0.001 0.000 0.276 194 S C 1.529 176.176 174.600 0.078 0.000 1.222 194 S CA 0.065 58.316 58.200 0.086 0.000 1.014 194 S CB 1.462 64.755 63.200 0.156 0.000 0.991 194 S HN 0.832 nan 8.310 nan 0.000 0.533 195 R N 0.467 120.894 120.500 -0.121 0.000 2.096 195 R HA -0.165 4.175 4.340 0.001 0.000 0.240 195 R C 1.143 177.405 176.300 -0.063 0.000 1.139 195 R CA 1.962 57.957 56.100 -0.174 0.000 0.952 195 R CB -0.452 29.633 30.300 -0.359 0.000 0.854 195 R HN 0.729 nan 8.270 nan 0.000 0.436 196 Y N -0.955 119.364 120.300 0.031 0.000 2.421 196 Y HA -0.101 4.450 4.550 0.001 0.000 0.292 196 Y C 1.257 176.977 175.900 -0.300 0.000 1.136 196 Y CA 0.755 58.731 58.100 -0.208 0.000 1.255 196 Y CB -0.123 38.045 38.460 -0.485 0.000 0.991 196 Y HN 0.055 nan 8.280 nan 0.000 0.552 197 F N -0.460 119.655 119.950 0.275 0.000 2.654 197 F HA 0.262 4.790 4.527 0.001 0.000 0.303 197 F C 0.510 176.478 175.800 0.280 0.000 1.099 197 F CA -0.837 57.330 58.000 0.278 0.000 1.270 197 F CB -0.024 39.067 39.000 0.151 0.000 1.024 197 F HN -0.345 nan 8.300 nan 0.000 0.548 198 K N 1.303 121.877 120.400 0.290 0.000 2.379 198 K HA 0.345 4.665 4.320 0.001 0.000 0.284 198 K C 0.821 177.403 176.600 -0.031 0.000 1.044 198 K CA -0.246 56.104 56.287 0.105 0.000 0.974 198 K CB 0.679 33.180 32.500 0.003 0.000 0.962 198 K HN 0.226 nan 8.250 nan 0.000 0.474 199 G N 3.146 111.773 108.800 -0.287 0.000 2.606 199 G HA2 0.086 4.046 3.960 0.001 0.000 0.252 199 G HA3 0.086 4.046 3.960 0.001 0.000 0.252 199 G C -1.473 173.016 174.900 -0.685 0.000 1.206 199 G CA -1.285 43.202 45.100 -1.022 0.000 0.861 199 G HN 0.384 nan 8.290 nan 0.000 0.561 200 P HA -0.135 nan 4.420 nan 0.000 0.220 200 P C 1.605 178.821 177.300 -0.141 0.000 1.148 200 P CA 1.314 64.182 63.100 -0.387 0.000 0.803 200 P CB 0.159 31.660 31.700 -0.332 0.000 0.782 201 E N 1.153 121.269 120.200 -0.139 0.000 2.085 201 E HA -0.171 4.179 4.350 0.001 0.000 0.194 201 E C 2.089 178.686 176.600 -0.005 0.000 0.994 201 E CA 1.215 57.621 56.400 0.011 0.000 0.801 201 E CB -1.433 28.226 29.700 -0.068 0.000 0.743 201 E HN 0.278 nan 8.360 nan 0.000 0.453 202 L N 0.425 121.565 121.223 -0.138 0.000 2.083 202 L HA -0.121 4.219 4.340 0.001 0.000 0.209 202 L C 2.854 179.709 176.870 -0.025 0.000 1.083 202 L CA 0.932 55.709 54.840 -0.105 0.000 0.752 202 L CB -0.542 41.407 42.059 -0.183 0.000 0.899 202 L HN 0.066 nan 8.230 nan 0.000 0.433 203 L N -0.186 121.013 121.223 -0.040 0.000 2.217 203 L HA -0.077 4.263 4.340 0.001 0.000 0.211 203 L C 2.044 178.980 176.870 0.110 0.000 1.107 203 L CA 0.550 55.404 54.840 0.023 0.000 0.783 203 L CB -0.262 41.784 42.059 -0.022 0.000 0.919 203 L HN 0.257 nan 8.230 nan 0.000 0.442 204 V N -5.101 114.862 119.914 0.081 0.000 3.444 204 V HA 0.182 4.303 4.120 0.001 0.000 0.308 204 V C 0.623 176.802 176.094 0.142 0.000 1.371 204 V CA -0.018 62.349 62.300 0.112 0.000 1.141 204 V CB -0.022 31.828 31.823 0.045 0.000 1.037 204 V HN 0.444 nan 8.190 nan 0.000 0.433 205 D N -0.561 119.919 120.400 0.134 0.000 3.068 205 D HA -0.249 4.392 4.640 0.001 0.000 0.218 205 D C -0.336 176.042 176.300 0.131 0.000 1.145 205 D CA 0.709 54.784 54.000 0.125 0.000 0.896 205 D CB -1.331 39.543 40.800 0.124 0.000 1.105 205 D HN 0.756 nan 8.370 nan 0.000 0.423 206 Y N 1.553 121.867 120.300 0.024 0.000 2.486 206 Y HA 0.234 4.785 4.550 0.001 0.000 0.348 206 Y C 1.682 177.634 175.900 0.086 0.000 1.000 206 Y CA 0.585 58.687 58.100 0.003 0.000 1.253 206 Y CB 0.560 38.968 38.460 -0.085 0.000 1.140 206 Y HN -0.036 nan 8.280 nan 0.000 0.526 207 Q N 4.011 123.597 119.800 -0.358 0.000 2.424 207 Q HA 0.096 4.437 4.340 0.001 0.000 0.204 207 Q C 0.439 176.282 176.000 -0.262 0.000 0.933 207 Q CA 0.498 56.214 55.803 -0.144 0.000 0.929 207 Q CB 0.337 28.983 28.738 -0.154 0.000 1.037 207 Q HN 0.748 nan 8.270 nan 0.000 0.511 208 M N 1.801 121.070 119.600 -0.551 0.000 3.443 208 M HA 0.162 4.643 4.480 0.001 0.000 0.228 208 M C -0.865 175.464 176.300 0.049 0.000 1.227 208 M CA -0.328 54.815 55.300 -0.262 0.000 1.321 208 M CB -0.039 32.401 32.600 -0.267 0.000 1.134 208 M HN 0.101 nan 8.290 nan 0.000 0.567 209 Y N -1.241 119.103 120.300 0.074 0.000 2.356 209 Y HA 0.689 5.240 4.550 0.001 0.000 0.341 209 Y C -0.041 175.877 175.900 0.031 0.000 1.343 209 Y CA -0.969 57.123 58.100 -0.012 0.000 1.570 209 Y CB 0.344 38.751 38.460 -0.088 0.000 1.558 209 Y HN 0.374 nan 8.280 nan 0.000 0.557 210 D N -3.127 117.359 120.400 0.144 0.000 2.921 210 D HA 0.151 4.791 4.640 0.001 0.000 0.329 210 D C 0.278 176.433 176.300 -0.241 0.000 1.293 210 D CA -0.822 53.011 54.000 -0.279 0.000 0.964 210 D CB -0.104 40.345 40.800 -0.586 0.000 1.435 210 D HN 0.479 nan 8.370 nan 0.000 0.548 211 Y N 0.172 120.271 120.300 -0.335 0.000 2.173 211 Y HA -0.238 4.312 4.550 0.001 0.000 0.282 211 Y C 2.650 178.382 175.900 -0.281 0.000 1.192 211 Y CA 1.783 59.592 58.100 -0.484 0.000 1.176 211 Y CB -0.617 37.328 38.460 -0.858 0.000 0.969 211 Y HN 0.430 nan 8.280 nan 0.000 0.519 212 S N 0.110 115.828 115.700 0.029 0.000 2.469 212 S HA -0.192 4.278 4.470 0.001 0.000 0.238 212 S C 1.849 176.538 174.600 0.149 0.000 0.998 212 S CA 1.041 59.308 58.200 0.112 0.000 0.957 212 S CB -0.761 62.528 63.200 0.148 0.000 0.764 212 S HN 0.441 nan 8.310 nan 0.000 0.514 213 L N 2.612 123.902 121.223 0.111 0.000 2.012 213 L HA -0.129 4.211 4.340 0.001 0.000 0.210 213 L C 1.705 178.670 176.870 0.158 0.000 1.073 213 L CA 2.178 57.066 54.840 0.080 0.000 0.748 213 L CB -0.900 41.123 42.059 -0.060 0.000 0.891 213 L HN 0.110 nan 8.230 nan 0.000 0.431 214 D N -0.744 119.760 120.400 0.174 0.000 2.182 214 D HA -0.195 4.445 4.640 0.001 0.000 0.201 214 D C 2.152 178.559 176.300 0.177 0.000 0.986 214 D CA 1.332 55.449 54.000 0.196 0.000 0.847 214 D CB -0.120 40.867 40.800 0.312 0.000 0.942 214 D HN 0.359 nan 8.370 nan 0.000 0.467 215 M N -0.768 118.950 119.600 0.198 0.000 2.254 215 M HA -0.093 4.387 4.480 0.001 0.000 0.265 215 M C 2.114 178.475 176.300 0.103 0.000 1.066 215 M CA 0.619 56.002 55.300 0.138 0.000 1.123 215 M CB -1.126 31.559 32.600 0.142 0.000 1.388 215 M HN 0.310 nan 8.290 nan 0.000 0.425 216 W N 1.445 122.757 121.300 0.020 0.000 2.358 216 W HA -0.166 4.495 4.660 0.001 0.000 0.303 216 W C 1.874 178.429 176.519 0.061 0.000 1.208 216 W CA 1.812 59.167 57.345 0.016 0.000 1.274 216 W CB -0.347 29.119 29.460 0.010 0.000 1.138 216 W HN 0.214 nan 8.180 nan 0.000 0.515 217 S N 1.388 117.226 115.700 0.230 0.000 2.382 217 S HA -0.226 4.244 4.470 0.001 0.000 0.228 217 S C 1.730 176.360 174.600 0.050 0.000 1.027 217 S CA 1.445 59.773 58.200 0.214 0.000 0.991 217 S CB -0.858 62.463 63.200 0.203 0.000 0.823 217 S HN 0.256 nan 8.310 nan 0.000 0.469 218 L N 2.188 123.395 121.223 -0.027 0.000 2.083 218 L HA 0.031 4.371 4.340 0.001 0.000 0.209 218 L C 2.241 178.997 176.870 -0.189 0.000 1.083 218 L CA 1.740 56.531 54.840 -0.083 0.000 0.752 218 L CB -1.138 40.891 42.059 -0.050 0.000 0.899 218 L HN 0.318 nan 8.230 nan 0.000 0.433 219 G N -1.481 107.135 108.800 -0.307 0.000 2.422 219 G HA2 -0.253 3.707 3.960 0.001 0.000 0.218 219 G HA3 -0.253 3.707 3.960 0.001 0.000 0.218 219 G C 1.559 176.153 174.900 -0.511 0.000 1.146 219 G CA 0.941 45.739 45.100 -0.503 0.000 0.769 219 G HN 0.527 nan 8.290 nan 0.000 0.547 220 C N 0.270 119.335 119.300 -0.393 0.000 2.446 220 C HA 0.072 4.532 4.460 0.001 0.000 0.277 220 C C 2.932 177.851 174.990 -0.119 0.000 1.275 220 C CA 0.868 59.732 59.018 -0.256 0.000 1.727 220 C CB -0.833 26.891 27.740 -0.027 0.000 2.010 220 C HN 0.458 nan 8.230 nan 0.000 0.486 221 M N -0.034 119.593 119.600 0.046 0.000 2.108 221 M HA -0.178 4.302 4.480 0.001 0.000 0.261 221 M C 2.182 178.389 176.300 -0.156 0.000 1.066 221 M CA 1.674 57.006 55.300 0.053 0.000 1.107 221 M CB -0.448 32.152 32.600 0.001 0.000 1.356 221 M HN 0.390 nan 8.290 nan 0.000 0.406 222 L N 0.283 121.341 121.223 -0.274 0.000 2.109 222 L HA -0.017 4.323 4.340 0.001 0.000 0.207 222 L C 2.472 179.010 176.870 -0.553 0.000 1.086 222 L CA 1.827 56.439 54.840 -0.379 0.000 0.760 222 L CB -0.698 41.113 42.059 -0.413 0.000 0.910 222 L HN 0.179 nan 8.230 nan 0.000 0.437 223 A N -0.613 121.806 122.820 -0.669 0.000 1.908 223 A HA -0.237 4.083 4.320 0.001 0.000 0.218 223 A C 2.476 179.713 177.584 -0.578 0.000 1.181 223 A CA 2.178 53.667 52.037 -0.913 0.000 0.627 223 A CB -1.140 17.015 19.000 -1.408 0.000 0.818 223 A HN 0.665 nan 8.150 nan 0.000 0.445 224 S N -0.769 114.738 115.700 -0.322 0.000 2.406 224 S HA -0.081 4.389 4.470 0.001 0.000 0.228 224 S C 1.988 176.519 174.600 -0.115 0.000 1.020 224 S CA 1.498 59.650 58.200 -0.081 0.000 0.965 224 S CB -0.499 62.721 63.200 0.033 0.000 0.798 224 S HN 0.504 nan 8.310 nan 0.000 0.488 225 M N 1.536 120.985 119.600 -0.252 0.000 2.123 225 M HA 0.130 4.610 4.480 0.001 0.000 0.263 225 M C 2.435 178.566 176.300 -0.282 0.000 1.069 225 M CA 1.631 56.753 55.300 -0.296 0.000 1.133 225 M CB -0.585 31.766 32.600 -0.415 0.000 1.356 225 M HN 0.518 nan 8.290 nan 0.000 0.415 226 I N -2.824 117.486 120.570 -0.433 0.000 2.500 226 I HA -0.101 4.070 4.170 0.001 0.000 0.252 226 I C 1.322 177.151 176.117 -0.480 0.000 1.142 226 I CA 1.300 62.291 61.300 -0.515 0.000 1.451 226 I CB -0.339 37.229 38.000 -0.720 0.000 1.093 226 I HN 0.032 nan 8.210 nan 0.000 0.430 227 F N 1.709 121.523 119.950 -0.227 0.000 2.776 227 F HA 0.348 4.875 4.527 0.001 0.000 0.300 227 F C 0.849 176.629 175.800 -0.034 0.000 1.116 227 F CA -0.461 57.460 58.000 -0.132 0.000 1.375 227 F CB -0.344 38.617 39.000 -0.066 0.000 1.109 227 F HN 0.014 nan 8.300 nan 0.000 0.585 228 R N 1.129 121.681 120.500 0.087 0.000 3.333 228 R HA -0.228 4.112 4.340 0.001 0.000 0.256 228 R C -0.099 176.304 176.300 0.173 0.000 1.010 228 R CA 0.432 56.600 56.100 0.113 0.000 0.680 228 R CB -1.780 28.591 30.300 0.119 0.000 1.102 228 R HN 0.344 nan 8.270 nan 0.000 0.440 229 K N 1.182 121.693 120.400 0.185 0.000 2.483 229 K HA 0.185 4.505 4.320 0.001 0.000 0.256 229 K C -0.684 175.971 176.600 0.092 0.000 0.961 229 K CA -0.398 55.983 56.287 0.157 0.000 0.873 229 K CB 1.266 33.892 32.500 0.210 0.000 1.107 229 K HN 0.001 nan 8.250 nan 0.000 0.432 230 E N 5.748 125.973 120.200 0.043 0.000 2.145 230 E HA 0.333 4.683 4.350 0.001 0.000 0.262 230 E C -2.370 174.135 176.600 -0.160 0.000 0.883 230 E CA -1.897 54.505 56.400 0.004 0.000 0.748 230 E CB 1.614 31.376 29.700 0.102 0.000 1.140 230 E HN 0.487 nan 8.360 nan 0.000 0.417 231 P HA 0.180 nan 4.420 nan 0.000 0.279 231 P C 0.539 177.665 177.300 -0.290 0.000 1.252 231 P CA -0.498 62.362 63.100 -0.400 0.000 0.811 231 P CB 0.723 31.902 31.700 -0.868 0.000 1.035 232 F N 0.954 120.667 119.950 -0.395 0.000 2.113 232 F HA 0.055 4.582 4.527 0.001 0.000 0.297 232 F C 0.543 176.038 175.800 -0.508 0.000 1.103 232 F CA 0.963 58.676 58.000 -0.480 0.000 1.248 232 F CB -0.217 38.390 39.000 -0.655 0.000 0.999 232 F HN 0.036 nan 8.300 nan 0.000 0.475 233 F N 0.663 120.491 119.950 -0.203 0.000 2.335 233 F HA 0.222 4.750 4.527 0.001 0.000 0.365 233 F C -0.012 175.719 175.800 -0.115 0.000 1.122 233 F CA -0.677 57.212 58.000 -0.185 0.000 1.151 233 F CB -0.399 38.597 39.000 -0.005 0.000 1.282 233 F HN -0.031 nan 8.300 nan 0.000 0.513 234 H N 2.350 121.358 119.070 -0.103 0.000 2.788 234 H HA 0.461 5.017 4.556 0.001 0.000 0.254 234 H C 0.496 175.784 175.328 -0.067 0.000 1.541 234 H CA -0.553 55.391 56.048 -0.173 0.000 1.295 234 H CB 0.098 29.721 29.762 -0.232 0.000 1.592 234 H HN 0.803 nan 8.280 nan 0.000 0.545 235 G N 1.697 110.682 108.800 0.307 0.000 2.400 235 G HA2 0.026 3.987 3.960 0.001 0.000 0.301 235 G HA3 0.026 3.987 3.960 0.001 0.000 0.301 235 G C 0.274 175.279 174.900 0.176 0.000 1.154 235 G CA -0.477 44.689 45.100 0.111 0.000 0.852 235 G HN 0.719 nan 8.290 nan 0.000 0.511 236 H N 0.619 119.795 119.070 0.177 0.000 2.436 236 H HA 0.069 4.626 4.556 0.001 0.000 0.294 236 H C 0.417 175.801 175.328 0.094 0.000 1.048 236 H CA 1.371 57.501 56.048 0.136 0.000 1.353 236 H CB 0.448 30.259 29.762 0.082 0.000 1.414 236 H HN 0.782 nan 8.280 nan 0.000 0.536 237 D N -2.043 118.459 120.400 0.169 0.000 2.759 237 D HA 0.094 4.734 4.640 0.001 0.000 0.321 237 D C 0.436 176.711 176.300 -0.042 0.000 1.267 237 D CA -0.737 53.287 54.000 0.041 0.000 0.933 237 D CB 0.197 41.023 40.800 0.042 0.000 1.431 237 D HN -0.334 nan 8.370 nan 0.000 0.504 238 N N -1.106 117.461 118.700 -0.222 0.000 2.309 238 N HA -0.064 4.677 4.740 0.001 0.000 0.182 238 N C 1.239 176.645 175.510 -0.174 0.000 1.018 238 N CA 1.089 53.983 53.050 -0.259 0.000 0.876 238 N CB -0.432 37.828 38.487 -0.380 0.000 0.972 238 N HN 0.459 nan 8.380 nan 0.000 0.434 239 Y N 0.326 120.688 120.300 0.104 0.000 2.206 239 Y HA -0.073 4.477 4.550 0.000 0.000 0.292 239 Y C 2.156 178.191 175.900 0.225 0.000 1.123 239 Y CA 0.727 58.914 58.100 0.146 0.000 1.142 239 Y CB -0.229 38.181 38.460 -0.083 0.000 1.006 239 Y HN 0.012 nan 8.280 nan 0.000 0.518 240 D N -0.044 120.510 120.400 0.256 0.000 2.264 240 D HA -0.179 4.461 4.640 0.001 0.000 0.208 240 D C 2.040 178.412 176.300 0.121 0.000 0.966 240 D CA 0.751 54.861 54.000 0.182 0.000 0.864 240 D CB 0.022 40.900 40.800 0.130 0.000 0.933 240 D HN 0.165 nan 8.370 nan 0.000 0.499 241 Q N -0.261 119.604 119.800 0.110 0.000 2.079 241 Q HA -0.062 4.279 4.340 0.001 0.000 0.200 241 Q C 1.868 177.887 176.000 0.032 0.000 0.974 241 Q CA 0.927 56.775 55.803 0.076 0.000 0.840 241 Q CB -0.460 28.316 28.738 0.062 0.000 0.898 241 Q HN 0.381 nan 8.270 nan 0.000 0.430 242 L N -0.652 120.612 121.223 0.070 0.000 2.201 242 L HA -0.051 4.289 4.340 0.001 0.000 0.212 242 L C 1.843 178.702 176.870 -0.018 0.000 1.105 242 L CA 1.204 56.036 54.840 -0.014 0.000 0.775 242 L CB -0.332 41.690 42.059 -0.061 0.000 0.913 242 L HN 0.134 nan 8.230 nan 0.000 0.440 243 V N -0.445 119.513 119.914 0.074 0.000 2.379 243 V HA -0.175 3.945 4.120 0.001 0.000 0.245 243 V C 2.717 178.813 176.094 0.003 0.000 1.044 243 V CA 1.327 63.672 62.300 0.076 0.000 1.036 243 V CB -0.766 31.145 31.823 0.148 0.000 0.664 243 V HN 0.391 nan 8.190 nan 0.000 0.453 244 R N 0.042 120.536 120.500 -0.009 0.000 2.092 244 R HA 0.001 4.341 4.340 0.001 0.000 0.231 244 R C 2.150 178.423 176.300 -0.044 0.000 1.119 244 R CA 1.403 57.495 56.100 -0.015 0.000 0.970 244 R CB -0.845 29.483 30.300 0.046 0.000 0.864 244 R HN 0.459 nan 8.270 nan 0.000 0.440 245 I N 0.770 121.207 120.570 -0.223 0.000 2.226 245 I HA -0.236 3.935 4.170 0.001 0.000 0.245 245 I C 2.394 178.457 176.117 -0.091 0.000 1.100 245 I CA 1.486 62.511 61.300 -0.458 0.000 1.374 245 I CB -0.375 37.329 38.000 -0.493 0.000 1.057 245 I HN 0.082 nan 8.210 nan 0.000 0.413 246 A N 0.201 123.022 122.820 0.002 0.000 2.066 246 A HA -0.149 4.172 4.320 0.001 0.000 0.218 246 A C 2.243 179.861 177.584 0.056 0.000 1.157 246 A CA 1.150 53.252 52.037 0.108 0.000 0.670 246 A CB -0.355 18.703 19.000 0.097 0.000 0.804 246 A HN 0.299 nan 8.150 nan 0.000 0.453 247 K N -0.515 119.826 120.400 -0.098 0.000 2.211 247 K HA -0.022 4.298 4.320 0.001 0.000 0.203 247 K C 1.621 178.197 176.600 -0.041 0.000 1.050 247 K CA 1.268 57.398 56.287 -0.261 0.000 0.945 247 K CB -0.065 32.252 32.500 -0.305 0.000 0.732 247 K HN 0.368 nan 8.250 nan 0.000 0.451 248 V N 0.742 120.693 119.914 0.063 0.000 2.492 248 V HA -0.075 4.046 4.120 0.001 0.000 0.241 248 V C 1.876 177.994 176.094 0.039 0.000 1.041 248 V CA 1.070 63.450 62.300 0.134 0.000 1.057 248 V CB -0.064 31.947 31.823 0.313 0.000 0.711 248 V HN 0.207 nan 8.190 nan 0.000 0.468 249 L N -0.107 121.152 121.223 0.061 0.000 2.477 249 L HA 0.473 4.813 4.340 0.001 0.000 0.220 249 L C 1.087 178.054 176.870 0.162 0.000 1.106 249 L CA 0.779 55.640 54.840 0.034 0.000 0.851 249 L CB -0.299 41.672 42.059 -0.148 0.000 0.994 249 L HN 0.552 nan 8.230 nan 0.000 0.462 250 G N 0.238 109.153 108.800 0.191 0.000 2.690 250 G HA2 -0.234 3.726 3.960 0.001 0.000 0.686 250 G HA3 -0.234 3.726 3.960 0.001 0.000 0.686 250 G C 0.443 175.443 174.900 0.167 0.000 1.277 250 G CA -0.151 45.058 45.100 0.181 0.000 0.799 250 G HN 0.157 nan 8.290 nan 0.000 0.613 251 T N -2.289 112.318 114.554 0.088 0.000 3.051 251 T HA 0.215 4.565 4.350 0.001 0.000 0.255 251 T C 1.655 176.352 174.700 -0.004 0.000 1.085 251 T CA 1.527 63.597 62.100 -0.049 0.000 1.109 251 T CB 0.250 69.107 68.868 -0.017 0.000 0.921 251 T HN 0.623 nan 8.240 nan 0.000 0.488 252 E N 1.389 121.639 120.200 0.083 0.000 2.077 252 E HA -0.131 4.220 4.350 0.001 0.000 0.193 252 E C 1.622 178.264 176.600 0.070 0.000 0.989 252 E CA 1.301 57.767 56.400 0.111 0.000 0.800 252 E CB -0.037 29.714 29.700 0.085 0.000 0.746 252 E HN 0.416 nan 8.360 nan 0.000 0.452 253 D N 0.127 120.563 120.400 0.060 0.000 2.269 253 D HA -0.098 4.543 4.640 0.001 0.000 0.208 253 D C 1.765 177.947 176.300 -0.197 0.000 0.963 253 D CA 0.300 54.343 54.000 0.071 0.000 0.864 253 D CB 0.030 40.995 40.800 0.274 0.000 0.936 253 D HN 0.083 nan 8.370 nan 0.000 0.505 254 L N -0.311 120.581 121.223 -0.552 0.000 2.072 254 L HA -0.122 4.218 4.340 0.001 0.000 0.205 254 L C 1.741 178.334 176.870 -0.461 0.000 1.079 254 L CA 1.618 55.876 54.840 -0.970 0.000 0.752 254 L CB -0.682 40.786 42.059 -0.984 0.000 0.906 254 L HN -0.044 nan 8.230 nan 0.000 0.436 255 Y N -0.041 120.146 120.300 -0.188 0.000 2.263 255 Y HA -0.130 4.420 4.550 0.001 0.000 0.292 255 Y C 2.435 178.289 175.900 -0.077 0.000 1.130 255 Y CA 1.215 59.245 58.100 -0.115 0.000 1.179 255 Y CB -0.587 37.822 38.460 -0.086 0.000 0.998 255 Y HN 0.248 nan 8.280 nan 0.000 0.532 256 D N -1.087 119.368 120.400 0.092 0.000 2.123 256 D HA -0.230 4.411 4.640 0.001 0.000 0.196 256 D C 1.955 178.291 176.300 0.060 0.000 0.992 256 D CA 1.287 55.322 54.000 0.059 0.000 0.833 256 D CB -0.623 40.214 40.800 0.062 0.000 0.954 256 D HN 0.343 nan 8.370 nan 0.000 0.455 257 Y N 2.027 122.286 120.300 -0.068 0.000 2.114 257 Y HA -0.179 4.372 4.550 0.001 0.000 0.284 257 Y C 2.180 178.095 175.900 0.025 0.000 1.143 257 Y CA 1.475 59.563 58.100 -0.021 0.000 1.135 257 Y CB -0.612 37.810 38.460 -0.064 0.000 0.980 257 Y HN 0.052 nan 8.280 nan 0.000 0.499 258 I N -2.384 118.059 120.570 -0.211 0.000 2.761 258 I HA -0.068 4.103 4.170 0.001 0.000 0.261 258 I C 1.299 177.348 176.117 -0.114 0.000 1.198 258 I CA 1.525 62.671 61.300 -0.256 0.000 1.482 258 I CB -0.429 37.484 38.000 -0.145 0.000 1.100 258 I HN -0.008 nan 8.210 nan 0.000 0.445 259 D N 1.979 122.342 120.400 -0.062 0.000 2.149 259 D HA -0.153 4.487 4.640 0.001 0.000 0.201 259 D C 2.103 178.338 176.300 -0.108 0.000 0.972 259 D CA 1.308 55.278 54.000 -0.050 0.000 0.835 259 D CB -0.169 40.617 40.800 -0.024 0.000 0.966 259 D HN 0.464 nan 8.370 nan 0.000 0.476 260 K N -0.146 120.143 120.400 -0.184 0.000 2.103 260 K HA -0.164 4.157 4.320 0.001 0.000 0.207 260 K C 0.784 177.097 176.600 -0.479 0.000 1.048 260 K CA 1.125 57.207 56.287 -0.341 0.000 0.930 260 K CB -0.104 32.136 32.500 -0.434 0.000 0.716 260 K HN 0.169 nan 8.250 nan 0.000 0.444 261 Y N 1.124 121.310 120.300 -0.191 0.000 2.571 261 Y HA 0.231 4.782 4.550 0.001 0.000 0.275 261 Y C -0.209 175.652 175.900 -0.063 0.000 1.179 261 Y CA -0.563 57.438 58.100 -0.165 0.000 1.242 261 Y CB 0.138 38.346 38.460 -0.420 0.000 1.126 261 Y HN 0.104 nan 8.280 nan 0.000 0.524 262 N N 0.781 119.497 118.700 0.028 0.000 2.716 262 N HA -0.233 4.508 4.740 0.001 0.000 0.250 262 N C -0.655 174.896 175.510 0.068 0.000 1.033 262 N CA 0.868 53.943 53.050 0.040 0.000 0.727 262 N CB -1.516 36.999 38.487 0.047 0.000 0.950 262 N HN 0.421 nan 8.380 nan 0.000 0.541 263 I N 0.972 121.572 120.570 0.050 0.000 2.428 263 I HA 0.066 4.236 4.170 0.001 0.000 0.289 263 I C 1.013 177.159 176.117 0.048 0.000 1.019 263 I CA -0.474 60.864 61.300 0.062 0.000 1.351 263 I CB 0.779 38.789 38.000 0.017 0.000 1.412 263 I HN 0.089 nan 8.210 nan 0.000 0.513 264 E N 6.898 127.138 120.200 0.068 0.000 2.216 264 E HA 0.499 4.850 4.350 0.001 0.000 0.279 264 E C -1.030 175.631 176.600 0.103 0.000 0.997 264 E CA -0.811 55.635 56.400 0.076 0.000 0.817 264 E CB 1.756 31.495 29.700 0.066 0.000 1.096 264 E HN 0.464 nan 8.360 nan 0.000 0.393 265 L N 2.240 123.540 121.223 0.129 0.000 2.439 265 L HA 0.078 4.418 4.340 0.001 0.000 0.269 265 L C 0.739 177.753 176.870 0.240 0.000 1.179 265 L CA -0.436 54.528 54.840 0.207 0.000 0.828 265 L CB 0.567 42.756 42.059 0.217 0.000 1.106 265 L HN 0.726 nan 8.230 nan 0.000 0.467 266 D N 4.283 124.872 120.400 0.315 0.000 2.581 266 D HA -0.064 4.576 4.640 0.001 0.000 0.238 266 D C -1.541 174.814 176.300 0.090 0.000 1.145 266 D CA -0.891 53.190 54.000 0.136 0.000 0.866 266 D CB 1.345 42.136 40.800 -0.013 0.000 1.151 266 D HN 0.252 nan 8.370 nan 0.000 0.500 267 P HA -0.206 nan 4.420 nan 0.000 0.218 267 P C 1.219 178.484 177.300 -0.058 0.000 1.150 267 P CA 1.251 64.353 63.100 0.004 0.000 0.841 267 P CB 0.132 31.819 31.700 -0.022 0.000 0.784 268 R N -0.964 119.404 120.500 -0.219 0.000 2.211 268 R HA -0.117 4.224 4.340 0.001 0.000 0.240 268 R C 1.886 178.017 176.300 -0.282 0.000 1.144 268 R CA 1.379 57.280 56.100 -0.332 0.000 0.992 268 R CB -1.440 28.502 30.300 -0.598 0.000 0.869 268 R HN 0.197 nan 8.270 nan 0.000 0.462 269 F N -0.161 119.764 119.950 -0.041 0.000 2.234 269 F HA -0.055 4.473 4.527 0.001 0.000 0.299 269 F C 1.647 177.464 175.800 0.028 0.000 1.087 269 F CA 1.294 59.298 58.000 0.007 0.000 1.340 269 F CB -0.253 38.763 39.000 0.027 0.000 1.031 269 F HN 0.199 nan 8.300 nan 0.000 0.500 270 N N -0.160 118.649 118.700 0.182 0.000 2.322 270 N HA -0.222 4.518 4.740 0.001 0.000 0.189 270 N C 0.568 176.126 175.510 0.080 0.000 1.012 270 N CA 1.366 54.486 53.050 0.117 0.000 0.880 270 N CB -0.187 38.339 38.487 0.065 0.000 0.967 270 N HN 0.211 nan 8.380 nan 0.000 0.439 271 D N -0.925 119.512 120.400 0.061 0.000 2.431 271 D HA 0.182 4.823 4.640 0.001 0.000 0.213 271 D C 0.778 177.113 176.300 0.058 0.000 1.130 271 D CA 0.033 54.056 54.000 0.039 0.000 0.834 271 D CB 0.569 41.371 40.800 0.004 0.000 0.985 271 D HN 0.406 nan 8.370 nan 0.000 0.504 272 I N -4.418 116.215 120.570 0.105 0.000 4.887 272 I HA 0.236 4.406 4.170 0.001 0.000 0.349 272 I C 1.084 177.315 176.117 0.190 0.000 1.266 272 I CA -0.250 61.130 61.300 0.134 0.000 1.376 272 I CB 0.290 38.367 38.000 0.128 0.000 1.556 272 I HN -0.178 nan 8.210 nan 0.000 0.530 273 L N 2.094 123.437 121.223 0.201 0.000 2.162 273 L HA 0.604 4.944 4.340 0.001 0.000 0.205 273 L C 1.474 178.401 176.870 0.096 0.000 1.086 273 L CA 1.758 56.708 54.840 0.185 0.000 0.778 273 L CB -0.563 41.585 42.059 0.149 0.000 0.928 273 L HN 0.600 nan 8.230 nan 0.000 0.446 274 G N 0.316 109.128 108.800 0.021 0.000 2.697 274 G HA2 -0.265 3.696 3.960 0.001 0.000 0.240 274 G HA3 -0.265 3.696 3.960 0.001 0.000 0.240 274 G C -0.548 174.200 174.900 -0.253 0.000 1.346 274 G CA 0.106 45.117 45.100 -0.148 0.000 0.887 274 G HN 0.611 nan 8.290 nan 0.000 0.569 275 R N 0.401 120.659 120.500 -0.403 0.000 2.513 275 R HA 0.645 4.986 4.340 0.001 0.000 0.301 275 R C -1.334 174.690 176.300 -0.459 0.000 0.968 275 R CA -0.878 55.044 56.100 -0.298 0.000 0.872 275 R CB 1.803 32.044 30.300 -0.098 0.000 1.177 275 R HN 0.701 nan 8.270 nan 0.000 0.444 276 H N 1.052 120.146 119.070 0.041 0.000 2.667 276 H HA 0.211 4.767 4.556 0.001 0.000 0.353 276 H C -0.173 175.172 175.328 0.027 0.000 1.072 276 H CA -0.665 55.400 56.048 0.029 0.000 1.214 276 H CB 2.254 32.034 29.762 0.030 0.000 1.600 276 H HN 0.803 nan 8.280 nan 0.000 0.527 277 S N 2.580 118.362 115.700 0.136 0.000 2.572 277 S HA 0.142 4.613 4.470 0.001 0.000 0.279 277 S C 0.595 175.231 174.600 0.061 0.000 1.341 277 S CA -0.846 57.398 58.200 0.072 0.000 1.043 277 S CB 1.331 64.552 63.200 0.036 0.000 0.887 277 S HN 0.670 nan 8.310 nan 0.000 0.516 278 R N 1.765 122.287 120.500 0.037 0.000 2.522 278 R HA 0.131 4.472 4.340 0.001 0.000 0.284 278 R C -0.404 175.855 176.300 -0.067 0.000 1.032 278 R CA 0.005 56.100 56.100 -0.007 0.000 1.049 278 R CB 0.338 30.634 30.300 -0.007 0.000 0.956 278 R HN 0.533 nan 8.270 nan 0.000 0.422 279 K N 4.299 124.624 120.400 -0.125 0.000 2.098 279 K HA 0.301 4.621 4.320 0.001 0.000 0.258 279 K C -0.176 176.250 176.600 -0.290 0.000 0.973 279 K CA -0.654 55.528 56.287 -0.175 0.000 0.898 279 K CB 1.230 33.636 32.500 -0.157 0.000 1.057 279 K HN 0.636 nan 8.250 nan 0.000 0.447 280 R N 0.555 120.914 120.500 -0.234 0.000 2.410 280 R HA 0.149 4.490 4.340 0.001 0.000 0.288 280 R C 0.713 176.915 176.300 -0.163 0.000 1.051 280 R CA -0.238 55.736 56.100 -0.211 0.000 1.021 280 R CB 0.412 30.661 30.300 -0.086 0.000 1.032 280 R HN 0.682 nan 8.270 nan 0.000 0.481 281 W N 1.153 122.526 121.300 0.121 0.000 2.468 281 W HA -0.117 4.543 4.660 0.000 0.000 0.262 281 W C 1.453 178.044 176.519 0.120 0.000 1.241 281 W CA 0.336 57.807 57.345 0.211 0.000 1.232 281 W CB 0.064 29.664 29.460 0.233 0.000 1.124 281 W HN 0.665 nan 8.180 nan 0.000 0.597 282 E N 0.174 120.502 120.200 0.213 0.000 2.265 282 E HA -0.186 4.164 4.350 0.001 0.000 0.196 282 E C 2.035 178.631 176.600 -0.006 0.000 0.996 282 E CA 0.890 57.358 56.400 0.113 0.000 0.832 282 E CB -0.292 29.447 29.700 0.065 0.000 0.756 282 E HN 0.209 nan 8.360 nan 0.000 0.491 283 R N -0.199 120.201 120.500 -0.167 0.000 2.120 283 R HA -0.105 4.236 4.340 0.001 0.000 0.234 283 R C 0.929 176.982 176.300 -0.411 0.000 1.123 283 R CA 1.032 56.917 56.100 -0.358 0.000 0.975 283 R CB -0.158 29.779 30.300 -0.605 0.000 0.866 283 R HN 0.189 nan 8.270 nan 0.000 0.446 284 F N 0.361 120.242 119.950 -0.114 0.000 2.811 284 F HA 0.121 4.648 4.527 0.000 0.000 0.301 284 F C 0.441 176.188 175.800 -0.088 0.000 1.151 284 F CA -0.032 57.832 58.000 -0.227 0.000 1.412 284 F CB 0.276 38.801 39.000 -0.790 0.000 1.113 284 F HN -0.251 nan 8.300 nan 0.000 0.579 285 V N 1.062 121.040 119.914 0.106 0.000 2.465 285 V HA 0.328 4.449 4.120 0.001 0.000 0.279 285 V C -0.239 175.879 176.094 0.041 0.000 1.045 285 V CA -0.545 61.790 62.300 0.058 0.000 0.938 285 V CB 0.620 32.503 31.823 0.100 0.000 0.986 285 V HN 0.380 nan 8.190 nan 0.000 0.467 286 H N 0.706 119.829 119.070 0.089 0.000 2.947 286 H HA 0.436 4.992 4.556 0.001 0.000 0.290 286 H C 1.175 176.539 175.328 0.060 0.000 1.430 286 H CA -0.225 55.858 56.048 0.059 0.000 1.189 286 H CB 0.634 30.428 29.762 0.053 0.000 1.875 286 H HN 0.376 nan 8.280 nan 0.000 0.568 287 S N -0.904 114.948 115.700 0.253 0.000 2.402 287 S HA -0.277 4.194 4.470 0.001 0.000 0.233 287 S C 1.553 176.276 174.600 0.206 0.000 1.030 287 S CA 1.875 60.182 58.200 0.179 0.000 1.003 287 S CB -0.358 62.927 63.200 0.143 0.000 0.813 287 S HN 0.681 nan 8.310 nan 0.000 0.477 288 E N 2.663 123.067 120.200 0.341 0.000 2.442 288 E HA 0.039 4.389 4.350 0.001 0.000 0.195 288 E C 1.052 177.730 176.600 0.130 0.000 1.030 288 E CA 0.875 57.447 56.400 0.288 0.000 0.869 288 E CB -0.146 29.762 29.700 0.348 0.000 0.857 288 E HN 0.857 nan 8.360 nan 0.000 0.505 289 N N -0.666 117.943 118.700 -0.152 0.000 2.143 289 N HA -0.087 4.653 4.740 0.001 0.000 0.222 289 N C 1.155 176.397 175.510 -0.445 0.000 1.264 289 N CA 0.318 53.142 53.050 -0.375 0.000 0.897 289 N CB -0.502 37.795 38.487 -0.317 0.000 1.092 289 N HN 0.214 nan 8.380 nan 0.000 0.516 290 Q N 0.964 120.615 119.800 -0.249 0.000 2.224 290 Q HA -0.216 4.124 4.340 0.001 0.000 0.203 290 Q C 0.883 176.818 176.000 -0.109 0.000 0.970 290 Q CA 1.544 57.270 55.803 -0.128 0.000 0.865 290 Q CB -0.873 27.857 28.738 -0.013 0.000 0.922 290 Q HN 0.757 nan 8.270 nan 0.000 0.445 291 H N -0.140 118.918 119.070 -0.019 0.000 2.521 291 H HA 0.056 4.613 4.556 0.001 0.000 0.286 291 H C 1.566 176.875 175.328 -0.031 0.000 1.034 291 H CA 1.120 57.157 56.048 -0.018 0.000 1.278 291 H CB -0.170 29.587 29.762 -0.008 0.000 1.386 291 H HN 0.228 nan 8.280 nan 0.000 0.567 292 L N 0.491 121.512 121.223 -0.336 0.000 2.554 292 L HA 0.215 4.555 4.340 0.001 0.000 0.225 292 L C -0.026 176.728 176.870 -0.193 0.000 1.104 292 L CA -0.284 54.420 54.840 -0.225 0.000 0.866 292 L CB 0.553 42.420 42.059 -0.320 0.000 1.047 292 L HN 0.097 nan 8.230 nan 0.000 0.468 293 V N -0.006 119.798 119.914 -0.183 0.000 2.617 293 V HA 0.559 4.679 4.120 0.001 0.000 0.298 293 V C 0.120 176.165 176.094 -0.082 0.000 1.048 293 V CA -0.409 61.798 62.300 -0.155 0.000 0.964 293 V CB 1.544 33.308 31.823 -0.099 0.000 1.004 293 V HN 0.363 nan 8.190 nan 0.000 0.466 294 S N 2.647 118.298 115.700 -0.082 0.000 2.588 294 S HA 0.533 5.004 4.470 0.001 0.000 0.269 294 S C -2.553 172.014 174.600 -0.056 0.000 1.157 294 S CA -1.195 56.978 58.200 -0.046 0.000 0.824 294 S CB 1.852 65.032 63.200 -0.032 0.000 1.126 294 S HN 0.346 nan 8.310 nan 0.000 0.464 295 P HA -0.205 nan 4.420 nan 0.000 0.216 295 P C 1.575 178.842 177.300 -0.054 0.000 1.157 295 P CA 1.860 64.950 63.100 -0.017 0.000 0.880 295 P CB -0.048 31.655 31.700 0.004 0.000 0.791 296 E N -0.092 120.062 120.200 -0.077 0.000 2.204 296 E HA -0.127 4.223 4.350 0.001 0.000 0.194 296 E C 1.895 178.295 176.600 -0.333 0.000 0.989 296 E CA 1.482 57.789 56.400 -0.155 0.000 0.824 296 E CB -1.091 28.503 29.700 -0.176 0.000 0.756 296 E HN 0.160 nan 8.360 nan 0.000 0.477 297 A N 2.086 124.722 122.820 -0.308 0.000 1.898 297 A HA -0.042 4.279 4.320 0.001 0.000 0.216 297 A C 2.468 179.716 177.584 -0.559 0.000 1.181 297 A CA 1.108 52.753 52.037 -0.653 0.000 0.620 297 A CB -0.638 18.102 19.000 -0.433 0.000 0.819 297 A HN 0.234 nan 8.150 nan 0.000 0.442 298 L N -0.827 120.180 121.223 -0.360 0.000 2.109 298 L HA -0.144 4.196 4.340 0.001 0.000 0.207 298 L C 2.341 179.054 176.870 -0.262 0.000 1.086 298 L CA 1.592 56.218 54.840 -0.357 0.000 0.760 298 L CB -0.637 41.353 42.059 -0.115 0.000 0.910 298 L HN 0.404 nan 8.230 nan 0.000 0.437 299 D N 0.187 120.524 120.400 -0.105 0.000 2.097 299 D HA -0.258 4.382 4.640 0.001 0.000 0.195 299 D C 2.007 178.386 176.300 0.133 0.000 0.989 299 D CA 1.187 55.223 54.000 0.060 0.000 0.827 299 D CB -0.041 40.859 40.800 0.167 0.000 0.966 299 D HN 0.146 nan 8.370 nan 0.000 0.456 300 F N 0.778 120.669 119.950 -0.097 0.000 2.069 300 F HA -0.130 4.397 4.527 0.001 0.000 0.298 300 F C 2.007 177.637 175.800 -0.285 0.000 1.113 300 F CA 1.080 58.990 58.000 -0.150 0.000 1.214 300 F CB -1.000 37.619 39.000 -0.635 0.000 0.978 300 F HN 0.109 nan 8.300 nan 0.000 0.474 301 L N 0.880 121.727 121.223 -0.627 0.000 2.012 301 L HA -0.215 4.125 4.340 0.001 0.000 0.210 301 L C 2.048 178.559 176.870 -0.598 0.000 1.073 301 L CA 2.510 56.852 54.840 -0.831 0.000 0.748 301 L CB -1.416 40.031 42.059 -1.019 0.000 0.891 301 L HN 0.257 nan 8.230 nan 0.000 0.431 302 D N -0.666 119.496 120.400 -0.397 0.000 2.182 302 D HA -0.209 4.431 4.640 0.001 0.000 0.201 302 D C 1.808 178.114 176.300 0.010 0.000 0.986 302 D CA 1.324 55.324 54.000 -0.001 0.000 0.847 302 D CB 0.042 40.955 40.800 0.187 0.000 0.942 302 D HN 0.367 nan 8.370 nan 0.000 0.467 303 K N -0.442 119.923 120.400 -0.059 0.000 2.426 303 K HA 0.079 4.399 4.320 0.001 0.000 0.193 303 K C 1.814 178.372 176.600 -0.070 0.000 1.028 303 K CA 0.119 56.396 56.287 -0.017 0.000 1.047 303 K CB 0.566 33.087 32.500 0.035 0.000 0.821 303 K HN 0.326 nan 8.250 nan 0.000 0.513 304 L N 0.201 121.293 121.223 -0.219 0.000 2.286 304 L HA 0.100 4.440 4.340 0.001 0.000 0.203 304 L C 1.107 177.881 176.870 -0.160 0.000 1.068 304 L CA 0.321 55.017 54.840 -0.239 0.000 0.811 304 L CB 0.049 41.813 42.059 -0.491 0.000 0.989 304 L HN 0.019 nan 8.230 nan 0.000 0.467 305 L N 1.581 122.672 121.223 -0.220 0.000 2.536 305 L HA 0.228 4.568 4.340 0.001 0.000 0.242 305 L C -0.263 176.702 176.870 0.158 0.000 1.280 305 L CA -0.074 54.653 54.840 -0.189 0.000 1.221 305 L CB -0.193 41.705 42.059 -0.268 0.000 1.449 305 L HN 0.112 nan 8.230 nan 0.000 0.405 306 R N -0.691 119.955 120.500 0.245 0.000 2.711 306 R HA 0.331 4.671 4.340 0.001 0.000 0.284 306 R C 0.167 176.497 176.300 0.051 0.000 0.968 306 R CA -0.500 55.673 56.100 0.121 0.000 0.924 306 R CB 1.401 31.761 30.300 0.099 0.000 1.162 306 R HN 0.057 nan 8.270 nan 0.000 0.465 307 Y N -0.139 120.106 120.300 -0.092 0.000 2.133 307 Y HA -0.117 4.433 4.550 0.001 0.000 0.287 307 Y C 0.868 176.235 175.900 -0.888 0.000 1.134 307 Y CA 1.240 59.017 58.100 -0.538 0.000 1.133 307 Y CB 0.047 38.202 38.460 -0.508 0.000 0.987 307 Y HN 0.487 nan 8.280 nan 0.000 0.502 308 D N 0.684 120.916 120.400 -0.280 0.000 2.368 308 D HA -0.083 4.557 4.640 0.001 0.000 0.268 308 D C 1.343 177.648 176.300 0.010 0.000 1.298 308 D CA 0.201 54.186 54.000 -0.026 0.000 0.938 308 D CB 0.086 40.986 40.800 0.166 0.000 1.101 308 D HN 0.473 nan 8.370 nan 0.000 0.509 309 H N 2.727 121.809 119.070 0.019 0.000 2.456 309 H HA -0.118 4.439 4.556 0.001 0.000 0.296 309 H C 0.898 176.287 175.328 0.103 0.000 1.079 309 H CA 0.890 56.969 56.048 0.051 0.000 1.322 309 H CB 0.046 29.835 29.762 0.046 0.000 1.388 309 H HN 0.532 nan 8.280 nan 0.000 0.538 310 Q N 0.950 120.603 119.800 -0.245 0.000 2.378 310 Q HA -0.029 4.312 4.340 0.001 0.000 0.205 310 Q C 1.854 177.856 176.000 0.003 0.000 0.954 310 Q CA 1.198 56.940 55.803 -0.102 0.000 0.901 310 Q CB 0.301 28.985 28.738 -0.089 0.000 0.981 310 Q HN 0.619 nan 8.270 nan 0.000 0.483 311 S N -0.769 114.947 115.700 0.026 0.000 2.540 311 S HA 0.181 4.651 4.470 0.001 0.000 0.218 311 S C 0.492 175.126 174.600 0.057 0.000 0.977 311 S CA -0.519 57.708 58.200 0.045 0.000 0.918 311 S CB 0.340 63.572 63.200 0.054 0.000 0.806 311 S HN 0.088 nan 8.310 nan 0.000 0.496 312 R N 0.823 121.366 120.500 0.071 0.000 2.582 312 R HA 0.403 4.743 4.340 0.001 0.000 0.271 312 R C -0.253 176.091 176.300 0.073 0.000 1.078 312 R CA -0.435 55.714 56.100 0.081 0.000 1.127 312 R CB 0.452 30.823 30.300 0.118 0.000 1.038 312 R HN 0.336 nan 8.270 nan 0.000 0.500 313 L N 2.189 123.456 121.223 0.073 0.000 2.453 313 L HA 0.036 4.377 4.340 0.001 0.000 0.272 313 L C 1.043 177.979 176.870 0.110 0.000 1.182 313 L CA 0.013 54.911 54.840 0.097 0.000 0.858 313 L CB 0.553 42.704 42.059 0.153 0.000 1.120 313 L HN 0.791 nan 8.230 nan 0.000 0.474 314 T N -0.092 114.519 114.554 0.096 0.000 2.766 314 T HA 0.264 4.614 4.350 0.001 0.000 0.295 314 T C 1.201 175.985 174.700 0.141 0.000 1.024 314 T CA -0.205 61.958 62.100 0.104 0.000 1.018 314 T CB 1.285 70.177 68.868 0.040 0.000 1.002 314 T HN 0.642 nan 8.240 nan 0.000 0.532 315 A N 0.671 123.595 122.820 0.173 0.000 1.933 315 A HA -0.037 4.283 4.320 0.001 0.000 0.218 315 A C 2.436 180.066 177.584 0.076 0.000 1.175 315 A CA 1.718 53.837 52.037 0.135 0.000 0.628 315 A CB -0.841 18.231 19.000 0.120 0.000 0.814 315 A HN 0.837 nan 8.150 nan 0.000 0.444 316 R N 0.292 120.836 120.500 0.074 0.000 2.066 316 R HA -0.067 4.274 4.340 0.001 0.000 0.232 316 R C 1.899 178.236 176.300 0.061 0.000 1.131 316 R CA 1.980 58.106 56.100 0.044 0.000 0.955 316 R CB -0.617 29.708 30.300 0.042 0.000 0.851 316 R HN 0.650 nan 8.270 nan 0.000 0.432 317 E N -0.300 119.944 120.200 0.072 0.000 2.130 317 E HA -0.212 4.138 4.350 0.001 0.000 0.196 317 E C 1.828 178.516 176.600 0.147 0.000 0.998 317 E CA 1.331 57.785 56.400 0.089 0.000 0.806 317 E CB -0.183 29.562 29.700 0.075 0.000 0.738 317 E HN 0.503 nan 8.360 nan 0.000 0.459 318 A N 0.871 123.811 122.820 0.201 0.000 1.930 318 A HA -0.141 4.179 4.320 0.001 0.000 0.217 318 A C 2.101 179.840 177.584 0.259 0.000 1.175 318 A CA 1.113 53.355 52.037 0.342 0.000 0.627 318 A CB -0.367 18.911 19.000 0.463 0.000 0.815 318 A HN 0.138 nan 8.150 nan 0.000 0.443 319 M N -0.287 119.370 119.600 0.094 0.000 2.358 319 M HA -0.092 4.389 4.480 0.001 0.000 0.264 319 M C 1.042 177.505 176.300 0.273 0.000 1.064 319 M CA 0.900 56.221 55.300 0.035 0.000 1.093 319 M CB -0.174 32.346 32.600 -0.134 0.000 1.401 319 M HN 0.292 nan 8.290 nan 0.000 0.440 320 E N -0.694 119.648 120.200 0.237 0.000 2.489 320 E HA -0.005 4.345 4.350 0.001 0.000 0.193 320 E C 0.123 176.904 176.600 0.303 0.000 1.057 320 E CA 0.255 56.811 56.400 0.260 0.000 0.866 320 E CB -0.281 29.518 29.700 0.165 0.000 0.916 320 E HN 0.367 nan 8.360 nan 0.000 0.500 321 H N 2.145 121.311 119.070 0.159 0.000 2.683 321 H HA 0.067 4.623 4.556 0.001 0.000 0.339 321 H C -1.489 173.565 175.328 -0.457 0.000 1.081 321 H CA -2.341 53.661 56.048 -0.077 0.000 1.432 321 H CB 1.342 30.988 29.762 -0.193 0.000 1.462 321 H HN -0.204 nan 8.280 nan 0.000 0.557 322 P HA -0.236 nan 4.420 nan 0.000 0.219 322 P C 1.280 178.020 177.300 -0.933 0.000 1.144 322 P CA 1.134 63.224 63.100 -1.683 0.000 0.806 322 P CB -0.092 31.171 31.700 -0.729 0.000 0.771 323 Y N 0.422 120.128 120.300 -0.990 0.000 2.193 323 Y HA -0.189 4.362 4.550 0.001 0.000 0.285 323 Y C 1.634 176.986 175.900 -0.914 0.000 1.166 323 Y CA 1.536 59.008 58.100 -1.047 0.000 1.181 323 Y CB -0.976 36.574 38.460 -1.516 0.000 0.976 323 Y HN -0.174 nan 8.280 nan 0.000 0.520 324 F N -2.257 117.435 119.950 -0.431 0.000 2.732 324 F HA 0.068 4.596 4.527 0.001 0.000 0.303 324 F C 1.206 176.923 175.800 -0.139 0.000 1.110 324 F CA -0.476 57.313 58.000 -0.353 0.000 1.355 324 F CB -0.671 38.172 39.000 -0.263 0.000 1.081 324 F HN 0.011 nan 8.300 nan 0.000 0.565 325 Y N -0.445 119.796 120.300 -0.098 0.000 2.293 325 Y HA -0.167 4.383 4.550 0.001 0.000 0.291 325 Y C 2.679 178.531 175.900 -0.080 0.000 1.137 325 Y CA 0.948 59.005 58.100 -0.072 0.000 1.202 325 Y CB -1.437 36.996 38.460 -0.045 0.000 0.990 325 Y HN 0.074 nan 8.280 nan 0.000 0.537 326 T N -0.431 114.153 114.554 0.051 0.000 3.023 326 T HA 0.029 4.379 4.350 0.001 0.000 0.266 326 T C 0.694 175.464 174.700 0.117 0.000 1.093 326 T CA 0.142 62.273 62.100 0.051 0.000 1.129 326 T CB -0.545 68.331 68.868 0.013 0.000 0.899 326 T HN -0.120 nan 8.240 nan 0.000 0.491 327 V N 2.763 122.682 119.914 0.008 0.000 2.637 327 V HA 0.190 4.310 4.120 0.001 0.000 0.296 327 V C 0.312 176.407 176.094 0.001 0.000 1.046 327 V CA -0.491 61.797 62.300 -0.020 0.000 1.066 327 V CB 1.359 33.036 31.823 -0.244 0.000 0.968 327 V HN 0.096 nan 8.190 nan 0.000 0.483 328 V N 7.322 127.315 119.914 0.131 0.000 2.470 328 V HA 0.215 4.336 4.120 0.001 0.000 0.276 328 V C 0.654 176.761 176.094 0.022 0.000 1.040 328 V CA -0.329 62.022 62.300 0.085 0.000 1.008 328 V CB 0.771 32.676 31.823 0.137 0.000 0.990 328 V HN 0.837 nan 8.190 nan 0.000 0.477 329 K N 2.904 123.288 120.400 -0.026 0.000 2.617 329 K HA 0.427 4.747 4.320 0.001 0.000 0.298 329 K C 0.090 176.697 176.600 0.012 0.000 0.984 329 K CA -0.531 55.736 56.287 -0.033 0.000 1.299 329 K CB 0.333 32.800 32.500 -0.056 0.000 1.608 329 K HN 0.501 nan 8.250 nan 0.000 0.730 330 D N 0.107 120.515 120.400 0.013 0.000 2.785 330 D HA 0.025 4.666 4.640 0.001 0.000 0.324 330 D C 0.825 177.134 176.300 0.014 0.000 1.523 330 D CA 0.069 54.082 54.000 0.022 0.000 0.789 330 D CB 0.700 41.519 40.800 0.031 0.000 1.171 330 D HN 0.259 nan 8.370 nan 0.000 0.447 331 Q N 0.901 120.705 119.800 0.007 0.000 2.248 331 Q HA -0.035 4.306 4.340 0.001 0.000 0.208 331 Q C 0.033 176.036 176.000 0.005 0.000 0.984 331 Q CA 1.141 56.946 55.803 0.004 0.000 0.875 331 Q CB 0.250 28.987 28.738 -0.002 0.000 0.910 331 Q HN 0.320 nan 8.270 nan 0.000 0.433 332 A N 0.000 122.824 122.820 0.007 0.000 2.254 332 A HA 0.000 4.320 4.320 0.001 0.000 0.244 332 A CA 0.000 52.042 52.037 0.008 0.000 0.836 332 A CB 0.000 19.002 19.000 0.004 0.000 0.831 332 A HN 0.000 nan 8.150 nan 0.000 0.486