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 1ov4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDDFLWFEGI AFPTMGFRSE TLRKVRDEFV IRDEDVIILT YPKSGTNWLA DATA SEQUENCE EILCLMHSKG DAKWIQSVPI WERSPWVESE IGYTALSETE SPRLFSSHLP DATA SEQUENCE IQLFPKSFFS SKAKVIYLMR NPRDVLVSGY FFWKNMKFIK KPKSWEEYFE DATA SEQUENCE WFCQGTVLYG SWFDHIHGWM PMREEKNFLL LSYEELKQDT GRTIEKICQF DATA SEQUENCE LGKTLEPEEL NLILKNSSFQ SMKEXXXXXX XXXXXXYVVD KTQLXXXXXS DATA SEQUENCE GDWKNHFTVA QAEDFDKLFQ EKMADLPREL FPWE 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 0.000 174.584 174.600 -0.026 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.219 63.200 0.031 0.000 0.593 3 D N 1.024 121.369 120.400 -0.090 0.000 2.201 3 D HA 0.115 4.756 4.640 0.001 0.000 0.209 3 D C 0.463 176.710 176.300 -0.088 0.000 0.961 3 D CA 0.940 54.837 54.000 -0.170 0.000 0.861 3 D CB -0.355 nan 40.800 nan 0.000 0.997 3 D HN 0.732 nan 8.370 nan 0.000 0.486 4 D N -1.728 118.636 120.400 -0.059 0.000 3.110 4 D HA -0.094 4.547 4.640 0.001 0.000 0.214 4 D C -0.184 176.216 176.300 0.167 0.000 1.112 4 D CA 1.300 55.344 54.000 0.073 0.000 0.927 4 D CB -2.066 38.815 40.800 0.134 0.000 1.095 4 D HN 0.791 nan 8.370 nan 0.000 0.429 5 F N -1.992 117.969 119.950 0.018 0.000 2.703 5 F HA 0.538 5.065 4.527 0.001 0.000 0.308 5 F C -1.691 174.148 175.800 0.066 0.000 1.126 5 F CA -1.527 56.475 58.000 0.004 0.000 0.959 5 F CB 0.723 39.685 39.000 -0.064 0.000 1.297 5 F HN -0.199 nan 8.300 nan 0.000 0.441 6 L N 3.980 125.419 121.223 0.360 0.000 2.334 6 L HA 0.337 4.677 4.340 0.001 0.000 0.286 6 L C -0.973 176.236 176.870 0.565 0.000 1.108 6 L CA -0.270 54.755 54.840 0.309 0.000 0.875 6 L CB -0.004 42.169 42.059 0.191 0.000 1.246 6 L HN 0.744 nan 8.230 nan 0.000 0.439 7 W N 6.695 128.216 121.300 0.369 0.000 2.419 7 W HA 0.326 4.987 4.660 0.001 0.000 0.312 7 W C -1.162 175.555 176.519 0.330 0.000 1.323 7 W CA -0.187 57.436 57.345 0.464 0.000 1.293 7 W CB 0.471 30.149 29.460 0.364 0.000 1.324 7 W HN 0.481 nan 8.180 nan 0.000 0.512 8 F N 6.561 126.451 119.950 -0.100 0.000 2.562 8 F HA 0.247 4.775 4.527 0.001 0.000 0.319 8 F C 0.376 175.928 175.800 -0.414 0.000 1.154 8 F CA -1.041 56.852 58.000 -0.179 0.000 0.931 8 F CB 1.276 40.126 39.000 -0.250 0.000 1.198 8 F HN 0.426 nan 8.300 nan 0.000 0.444 9 E N 4.330 123.812 120.200 -1.197 0.000 2.294 9 E HA -0.178 4.173 4.350 0.001 0.000 0.228 9 E C 0.935 177.089 176.600 -0.743 0.000 1.253 9 E CA 1.587 57.428 56.400 -0.932 0.000 0.716 9 E CB -1.258 27.846 29.700 -0.993 0.000 1.184 9 E HN 1.512 nan 8.360 nan 0.000 0.374 10 G N -1.278 106.720 108.800 -1.336 0.000 2.159 10 G HA2 -0.258 3.703 3.960 0.001 0.000 0.256 10 G HA3 -0.258 3.703 3.960 0.001 0.000 0.256 10 G C 0.095 174.615 174.900 -0.633 0.000 0.977 10 G CA 0.145 44.706 45.100 -0.898 0.000 0.652 10 G HN 0.355 nan 8.290 nan 0.000 0.531 11 I N 0.526 120.736 120.570 -0.601 0.000 2.545 11 I HA 0.719 4.890 4.170 0.001 0.000 0.292 11 I C 0.576 176.487 176.117 -0.344 0.000 1.040 11 I CA -1.259 59.833 61.300 -0.348 0.000 1.068 11 I CB 1.424 39.369 38.000 -0.092 0.000 1.251 11 I HN 0.315 nan 8.210 nan 0.000 0.424 12 A N 6.008 128.491 122.820 -0.562 0.000 2.354 12 A HA 0.785 5.106 4.320 0.001 0.000 0.269 12 A C -1.095 175.979 177.584 -0.851 0.000 1.109 12 A CA 0.092 51.805 52.037 -0.540 0.000 0.800 12 A CB 0.267 18.722 19.000 -0.908 0.000 1.045 12 A HN 0.462 nan 8.150 nan 0.000 0.489 13 F N 0.505 120.232 119.950 -0.371 0.000 2.613 13 F HA 0.519 5.046 4.527 0.001 0.000 0.314 13 F C -2.359 173.176 175.800 -0.442 0.000 1.075 13 F CA -2.233 55.389 58.000 -0.629 0.000 0.945 13 F CB 1.937 40.549 39.000 -0.646 0.000 1.310 13 F HN 0.293 nan 8.300 nan 0.000 0.467 14 P HA 0.047 nan 4.420 nan 0.000 0.266 14 P C 0.713 178.075 177.300 0.103 0.000 1.195 14 P CA 0.331 63.377 63.100 -0.089 0.000 0.768 14 P CB 0.556 32.290 31.700 0.056 0.000 0.838 15 T N -0.091 114.560 114.554 0.161 0.000 2.746 15 T HA -0.069 4.282 4.350 0.001 0.000 0.267 15 T C 0.883 175.693 174.700 0.185 0.000 1.039 15 T CA 1.162 63.359 62.100 0.162 0.000 1.142 15 T CB -0.417 68.541 68.868 0.149 0.000 0.866 15 T HN 0.242 nan 8.240 nan 0.000 0.444 16 M N 0.687 120.419 119.600 0.221 0.000 2.409 16 M HA 0.535 5.016 4.480 0.001 0.000 0.329 16 M C 1.554 177.977 176.300 0.205 0.000 1.180 16 M CA 0.264 55.666 55.300 0.170 0.000 1.053 16 M CB 1.526 34.207 32.600 0.135 0.000 1.586 16 M HN 0.473 nan 8.290 nan 0.000 0.461 17 G N 1.395 110.205 108.800 0.017 0.000 2.184 17 G HA2 -0.255 3.706 3.960 0.001 0.000 0.264 17 G HA3 -0.255 3.706 3.960 0.001 0.000 0.264 17 G C -0.431 174.191 174.900 -0.463 0.000 0.975 17 G CA -0.120 44.841 45.100 -0.230 0.000 0.642 17 G HN 0.557 nan 8.290 nan 0.000 0.536 18 F N -0.268 119.654 119.950 -0.047 0.000 2.539 18 F HA 0.784 5.312 4.527 0.001 0.000 0.318 18 F C 0.336 176.053 175.800 -0.137 0.000 1.135 18 F CA -0.986 56.953 58.000 -0.101 0.000 0.915 18 F CB 1.982 40.930 39.000 -0.087 0.000 1.176 18 F HN -0.019 nan 8.300 nan 0.000 0.440 19 R N 0.673 121.147 120.500 -0.042 0.000 2.637 19 R HA 0.509 4.850 4.340 0.001 0.000 0.291 19 R C 0.940 177.121 176.300 -0.199 0.000 0.963 19 R CA -0.363 55.682 56.100 -0.091 0.000 0.901 19 R CB 1.874 32.118 30.300 -0.094 0.000 1.160 19 R HN 0.677 nan 8.270 nan 0.000 0.457 20 S N 1.210 116.824 115.700 -0.143 0.000 2.359 20 S HA -0.231 4.240 4.470 0.001 0.000 0.223 20 S C 1.509 175.985 174.600 -0.208 0.000 1.039 20 S CA 1.799 59.899 58.200 -0.167 0.000 1.042 20 S CB -0.157 63.092 63.200 0.082 0.000 0.915 20 S HN 0.654 nan 8.310 nan 0.000 0.439 21 E N 1.052 121.185 120.200 -0.112 0.000 2.086 21 E HA -0.154 4.197 4.350 0.001 0.000 0.200 21 E C 2.097 178.571 176.600 -0.210 0.000 1.012 21 E CA 2.098 58.435 56.400 -0.106 0.000 0.812 21 E CB -0.862 28.794 29.700 -0.073 0.000 0.743 21 E HN 0.497 nan 8.360 nan 0.000 0.453 22 T N 1.089 115.468 114.554 -0.290 0.000 2.720 22 T HA -0.128 4.223 4.350 0.001 0.000 0.268 22 T C 1.929 176.322 174.700 -0.511 0.000 1.037 22 T CA 1.349 63.173 62.100 -0.460 0.000 1.144 22 T CB -0.284 68.320 68.868 -0.439 0.000 0.864 22 T HN 0.128 nan 8.240 nan 0.000 0.444 23 L N 0.839 121.728 121.223 -0.557 0.000 2.042 23 L HA -0.186 4.155 4.340 0.001 0.000 0.210 23 L C 3.427 180.048 176.870 -0.415 0.000 1.076 23 L CA 1.847 56.252 54.840 -0.725 0.000 0.749 23 L CB -0.840 40.215 42.059 -1.674 0.000 0.893 23 L HN 0.269 nan 8.230 nan 0.000 0.432 24 R N 0.764 121.121 120.500 -0.238 0.000 2.120 24 R HA -0.171 4.170 4.340 0.001 0.000 0.234 24 R C 2.382 178.686 176.300 0.007 0.000 1.123 24 R CA 2.011 58.144 56.100 0.055 0.000 0.975 24 R CB -1.529 28.833 30.300 0.103 0.000 0.866 24 R HN 0.529 nan 8.270 nan 0.000 0.446 25 K N -0.044 120.294 120.400 -0.103 0.000 2.044 25 K HA 0.219 4.540 4.320 0.001 0.000 0.204 25 K C 2.423 179.056 176.600 0.055 0.000 1.049 25 K CA 1.083 57.342 56.287 -0.046 0.000 0.945 25 K CB -0.999 31.398 32.500 -0.171 0.000 0.724 25 K HN 0.227 nan 8.250 nan 0.000 0.440 26 V N 1.309 121.187 119.914 -0.061 0.000 2.317 26 V HA -0.338 3.783 4.120 0.001 0.000 0.251 26 V C 2.765 178.946 176.094 0.145 0.000 1.065 26 V CA 2.647 65.001 62.300 0.090 0.000 1.049 26 V CB -0.443 31.347 31.823 -0.055 0.000 0.651 26 V HN 0.725 nan 8.190 nan 0.000 0.450 27 R N 0.323 120.895 120.500 0.121 0.000 2.055 27 R HA -0.071 4.270 4.340 0.001 0.000 0.226 27 R C 1.874 178.277 176.300 0.171 0.000 1.135 27 R CA 1.916 58.116 56.100 0.168 0.000 0.959 27 R CB -0.702 29.708 30.300 0.183 0.000 0.854 27 R HN 0.480 nan 8.270 nan 0.000 0.431 28 D N -0.339 120.146 120.400 0.141 0.000 2.213 28 D HA -0.031 4.609 4.640 0.001 0.000 0.205 28 D C 1.074 177.452 176.300 0.129 0.000 0.961 28 D CA 1.108 55.182 54.000 0.124 0.000 0.853 28 D CB 0.337 41.194 40.800 0.094 0.000 0.967 28 D HN 0.440 nan 8.370 nan 0.000 0.496 29 E N -0.939 119.358 120.200 0.161 0.000 2.399 29 E HA 0.084 4.435 4.350 0.001 0.000 0.206 29 E C 0.194 176.903 176.600 0.182 0.000 0.812 29 E CA -0.513 55.981 56.400 0.157 0.000 1.138 29 E CB 0.461 30.250 29.700 0.148 0.000 1.140 29 E HN -0.009 nan 8.360 nan 0.000 0.536 30 F N 2.376 122.417 119.950 0.151 0.000 2.623 30 F HA -0.073 4.454 4.527 0.001 0.000 0.381 30 F C -0.175 175.643 175.800 0.030 0.000 1.081 30 F CA 0.348 58.402 58.000 0.089 0.000 1.293 30 F CB 0.508 39.579 39.000 0.119 0.000 1.006 30 F HN -0.302 nan 8.300 nan 0.000 0.578 31 V N 8.076 127.557 119.914 -0.722 0.000 2.347 31 V HA 0.229 4.350 4.120 0.001 0.000 0.280 31 V C 0.106 175.954 176.094 -0.409 0.000 1.021 31 V CA -0.865 61.200 62.300 -0.392 0.000 0.847 31 V CB 1.115 32.766 31.823 -0.286 0.000 0.990 31 V HN 0.431 nan 8.190 nan 0.000 0.444 32 I N 6.140 126.702 120.570 -0.013 0.000 2.371 32 I HA 0.386 4.557 4.170 0.001 0.000 0.290 32 I C 0.689 176.875 176.117 0.115 0.000 1.028 32 I CA 0.018 61.428 61.300 0.184 0.000 1.345 32 I CB 1.165 39.408 38.000 0.404 0.000 1.407 32 I HN 0.546 nan 8.210 nan 0.000 0.501 33 R N 4.348 124.923 120.500 0.125 0.000 2.486 33 R HA 0.215 4.556 4.340 0.001 0.000 0.286 33 R C 0.291 176.663 176.300 0.120 0.000 0.999 33 R CA -0.706 55.444 56.100 0.083 0.000 0.993 33 R CB 0.983 31.315 30.300 0.053 0.000 1.084 33 R HN 0.445 nan 8.270 nan 0.000 0.487 34 D N 1.922 122.366 120.400 0.074 0.000 2.178 34 D HA -0.151 4.489 4.640 0.001 0.000 0.201 34 D C 1.947 178.285 176.300 0.064 0.000 0.980 34 D CA 1.799 55.837 54.000 0.064 0.000 0.842 34 D CB 0.139 40.956 40.800 0.029 0.000 0.948 34 D HN 0.804 nan 8.370 nan 0.000 0.472 35 E N 1.045 121.282 120.200 0.061 0.000 2.418 35 E HA -0.064 4.286 4.350 0.001 0.000 0.197 35 E C 0.486 177.134 176.600 0.081 0.000 1.026 35 E CA 0.546 56.978 56.400 0.053 0.000 0.862 35 E CB -0.498 nan 29.700 nan 0.000 0.799 35 E HN 0.233 nan 8.360 nan 0.000 0.518 36 D N -0.380 120.103 120.400 0.139 0.000 2.423 36 D HA 0.295 4.935 4.640 0.001 0.000 0.238 36 D C -0.432 175.923 176.300 0.093 0.000 1.142 36 D CA 0.020 54.136 54.000 0.194 0.000 0.884 36 D CB 1.721 42.753 40.800 0.386 0.000 1.199 36 D HN 0.112 nan 8.370 nan 0.000 0.438 37 V N 3.343 123.260 119.914 0.005 0.000 2.444 37 V HA 0.408 4.528 4.120 0.001 0.000 0.294 37 V C 0.131 176.052 176.094 -0.287 0.000 1.022 37 V CA -0.660 61.597 62.300 -0.072 0.000 0.850 37 V CB 1.287 33.084 31.823 -0.045 0.000 0.992 37 V HN 0.325 nan 8.190 nan 0.000 0.426 38 I N 5.493 125.872 120.570 -0.317 0.000 2.465 38 I HA 0.526 4.696 4.170 0.001 0.000 0.291 38 I C -0.593 175.269 176.117 -0.425 0.000 1.014 38 I CA -0.600 60.356 61.300 -0.575 0.000 1.093 38 I CB 2.355 39.999 38.000 -0.593 0.000 1.267 38 I HN 0.399 nan 8.210 nan 0.000 0.431 39 I N 6.710 127.016 120.570 -0.440 0.000 2.297 39 I HA 0.308 4.479 4.170 0.001 0.000 0.291 39 I C -0.496 175.384 176.117 -0.396 0.000 1.033 39 I CA -0.333 60.743 61.300 -0.373 0.000 1.253 39 I CB 0.671 38.486 38.000 -0.307 0.000 1.396 39 I HN 0.290 nan 8.210 nan 0.000 0.476 40 L N 7.185 128.110 121.223 -0.497 0.000 2.272 40 L HA 0.587 4.927 4.340 0.001 0.000 0.289 40 L C 0.028 176.507 176.870 -0.653 0.000 1.032 40 L CA -0.296 54.201 54.840 -0.571 0.000 0.810 40 L CB 1.490 43.031 42.059 -0.863 0.000 1.205 40 L HN 0.622 nan 8.230 nan 0.000 0.422 41 T N -0.980 113.382 114.554 -0.320 0.000 2.932 41 T HA 0.286 4.636 4.350 0.001 0.000 0.318 41 T C -1.007 173.627 174.700 -0.110 0.000 1.265 41 T CA -0.739 61.185 62.100 -0.293 0.000 1.036 41 T CB 1.270 70.089 68.868 -0.082 0.000 1.209 41 T HN 0.293 nan 8.240 nan 0.000 0.484 42 Y N 4.647 124.666 120.300 -0.469 0.000 2.377 42 Y HA 0.394 4.945 4.550 0.001 0.000 0.330 42 Y C -2.058 173.597 175.900 -0.408 0.000 1.108 42 Y CA -1.831 55.908 58.100 -0.602 0.000 1.308 42 Y CB 0.832 39.039 38.460 -0.422 0.000 1.216 42 Y HN 0.487 nan 8.280 nan 0.000 0.518 43 P HA -0.161 nan 4.420 nan 0.000 0.261 43 P C -0.668 176.471 177.300 -0.268 0.000 1.165 43 P CA 0.545 63.098 63.100 -0.912 0.000 0.759 43 P CB 0.494 31.658 31.700 -0.893 0.000 0.772 44 K N 0.561 120.819 120.400 -0.238 0.000 3.299 44 K HA -0.072 4.249 4.320 0.001 0.000 0.284 44 K C 0.396 176.956 176.600 -0.067 0.000 1.235 44 K CA 0.587 56.790 56.287 -0.140 0.000 0.833 44 K CB -2.539 29.898 32.500 -0.105 0.000 1.330 44 K HN 0.503 nan 8.250 nan 0.000 0.510 45 S N -0.807 114.880 115.700 -0.022 0.000 2.539 45 S HA 0.316 4.786 4.470 0.001 0.000 0.221 45 S C 1.043 175.703 174.600 0.100 0.000 0.987 45 S CA 0.443 58.644 58.200 -0.000 0.000 0.929 45 S CB 1.168 64.407 63.200 0.066 0.000 0.832 45 S HN 0.698 nan 8.310 nan 0.000 0.492 46 G N 1.450 110.348 108.800 0.163 0.000 2.151 46 G HA2 -0.212 3.749 3.960 0.001 0.000 0.156 46 G HA3 -0.212 3.749 3.960 0.001 0.000 0.156 46 G C 0.569 175.628 174.900 0.266 0.000 1.017 46 G CA 0.220 45.553 45.100 0.388 0.000 0.686 46 G HN 0.381 nan 8.290 nan 0.000 0.503 47 T N 0.227 114.890 114.554 0.182 0.000 2.720 47 T HA -0.142 4.208 4.350 0.001 0.000 0.268 47 T C 2.104 176.875 174.700 0.119 0.000 1.037 47 T CA 1.643 63.819 62.100 0.127 0.000 1.144 47 T CB -0.280 68.714 68.868 0.209 0.000 0.864 47 T HN 0.607 nan 8.240 nan 0.000 0.444 48 N N -0.392 118.414 118.700 0.177 0.000 2.188 48 N HA -0.117 4.624 4.740 0.001 0.000 0.184 48 N C 1.706 177.345 175.510 0.214 0.000 1.018 48 N CA 0.994 54.134 53.050 0.150 0.000 0.858 48 N CB -0.136 38.435 38.487 0.141 0.000 0.989 48 N HN 0.380 nan 8.380 nan 0.000 0.426 49 W N 2.520 123.850 121.300 0.049 0.000 2.354 49 W HA -0.075 4.586 4.660 0.001 0.000 0.315 49 W C 2.081 178.598 176.519 -0.004 0.000 1.206 49 W CA 0.591 57.956 57.345 0.033 0.000 1.290 49 W CB -0.975 28.520 29.460 0.060 0.000 1.152 49 W HN -0.001 nan 8.180 nan 0.000 0.489 50 L N 1.803 123.085 121.223 0.099 0.000 1.989 50 L HA -0.142 4.199 4.340 0.001 0.000 0.211 50 L C 2.574 179.422 176.870 -0.037 0.000 1.071 50 L CA 3.305 58.096 54.840 -0.082 0.000 0.749 50 L CB -1.650 40.343 42.059 -0.110 0.000 0.890 50 L HN 0.032 nan 8.230 nan 0.000 0.431 51 A N -1.026 121.781 122.820 -0.021 0.000 1.892 51 A HA -0.303 4.018 4.320 0.001 0.000 0.218 51 A C 2.330 179.909 177.584 -0.009 0.000 1.188 51 A CA 2.235 54.241 52.037 -0.052 0.000 0.631 51 A CB -1.175 17.774 19.000 -0.086 0.000 0.822 51 A HN 0.500 nan 8.150 nan 0.000 0.447 52 E N -0.327 119.905 120.200 0.054 0.000 2.153 52 E HA -0.145 4.206 4.350 0.001 0.000 0.194 52 E C 1.851 178.501 176.600 0.083 0.000 0.988 52 E CA 1.231 57.675 56.400 0.074 0.000 0.811 52 E CB -0.513 29.263 29.700 0.126 0.000 0.746 52 E HN 0.679 nan 8.360 nan 0.000 0.466 53 I N -0.025 120.599 120.570 0.090 0.000 2.252 53 I HA -0.183 3.988 4.170 0.001 0.000 0.245 53 I C 2.603 178.732 176.117 0.020 0.000 1.102 53 I CA 1.186 62.516 61.300 0.050 0.000 1.385 53 I CB -0.239 37.740 38.000 -0.034 0.000 1.064 53 I HN 0.250 nan 8.210 nan 0.000 0.414 54 L N -0.319 120.903 121.223 -0.002 0.000 2.141 54 L HA -0.222 4.119 4.340 0.001 0.000 0.209 54 L C 2.569 179.459 176.870 0.034 0.000 1.094 54 L CA 0.913 55.755 54.840 0.003 0.000 0.763 54 L CB -0.571 41.471 42.059 -0.028 0.000 0.908 54 L HN 0.406 nan 8.230 nan 0.000 0.437 55 C N -0.512 118.801 119.300 0.021 0.000 2.475 55 C HA -0.056 4.405 4.460 0.001 0.000 0.279 55 C C 2.701 177.737 174.990 0.077 0.000 1.322 55 C CA 0.105 59.142 59.018 0.032 0.000 1.734 55 C CB -0.577 27.159 27.740 -0.006 0.000 2.005 55 C HN 0.432 nan 8.230 nan 0.000 0.495 56 L N 0.107 121.365 121.223 0.059 0.000 2.083 56 L HA -0.184 4.156 4.340 0.001 0.000 0.209 56 L C 2.627 179.531 176.870 0.057 0.000 1.083 56 L CA 1.531 56.405 54.840 0.057 0.000 0.752 56 L CB -0.445 41.646 42.059 0.054 0.000 0.899 56 L HN 0.382 nan 8.230 nan 0.000 0.433 57 M N -1.641 117.993 119.600 0.056 0.000 2.296 57 M HA -0.215 4.265 4.480 0.001 0.000 0.265 57 M C 2.286 178.614 176.300 0.047 0.000 1.064 57 M CA 1.299 56.623 55.300 0.041 0.000 1.109 57 M CB -0.504 32.117 32.600 0.034 0.000 1.396 57 M HN 0.320 nan 8.290 nan 0.000 0.430 58 H N -0.121 118.946 119.070 -0.004 0.000 2.343 58 H HA -0.028 4.529 4.556 0.001 0.000 0.303 58 H C 1.995 177.322 175.328 -0.002 0.000 1.068 58 H CA 1.962 58.008 56.048 -0.004 0.000 1.359 58 H CB 0.150 29.909 29.762 -0.005 0.000 1.402 58 H HN 0.358 nan 8.280 nan 0.000 0.515 59 S N 0.389 116.174 115.700 0.141 0.000 2.607 59 S HA 0.037 4.507 4.470 0.001 0.000 0.224 59 S C 0.804 175.413 174.600 0.015 0.000 0.969 59 S CA 0.347 58.594 58.200 0.079 0.000 0.927 59 S CB -0.102 63.154 63.200 0.094 0.000 0.772 59 S HN 0.409 nan 8.310 nan 0.000 0.533 60 K N 0.387 120.787 120.400 0.000 0.000 3.071 60 K HA -0.188 4.132 4.320 0.001 0.000 0.265 60 K C 0.951 177.555 176.600 0.006 0.000 1.060 60 K CA 0.353 56.635 56.287 -0.008 0.000 0.767 60 K CB -1.846 30.637 32.500 -0.028 0.000 1.241 60 K HN 0.834 nan 8.250 nan 0.000 0.486 61 G N 0.168 108.979 108.800 0.019 0.000 2.376 61 G HA2 -0.294 3.667 3.960 0.001 0.000 0.208 61 G HA3 -0.294 3.667 3.960 0.001 0.000 0.208 61 G C -0.207 174.704 174.900 0.019 0.000 1.032 61 G CA -0.019 45.093 45.100 0.019 0.000 0.641 61 G HN 0.475 nan 8.290 nan 0.000 0.503 62 D N 1.785 122.196 120.400 0.018 0.000 2.389 62 D HA 0.529 5.170 4.640 0.001 0.000 0.263 62 D C 0.952 177.264 176.300 0.020 0.000 1.255 62 D CA 0.895 54.906 54.000 0.017 0.000 0.914 62 D CB 0.693 41.503 40.800 0.017 0.000 1.116 62 D HN 0.738 nan 8.370 nan 0.000 0.502 63 A N 3.602 126.430 122.820 0.013 0.000 3.163 63 A HA 0.426 4.746 4.320 0.001 0.000 0.283 63 A C 1.535 179.121 177.584 0.003 0.000 1.412 63 A CA 0.009 52.052 52.037 0.010 0.000 1.053 63 A CB -0.353 18.650 19.000 0.005 0.000 1.082 63 A HN 0.588 nan 8.150 nan 0.000 0.639 64 K N -1.482 118.922 120.400 0.007 0.000 2.168 64 K HA 0.038 4.359 4.320 0.001 0.000 0.201 64 K C 1.881 178.482 176.600 0.002 0.000 1.049 64 K CA 1.073 57.362 56.287 0.003 0.000 0.974 64 K CB -0.868 31.636 32.500 0.006 0.000 0.792 64 K HN 0.639 nan 8.250 nan 0.000 0.463 65 W N 0.260 121.564 121.300 0.007 0.000 2.378 65 W HA -0.043 4.618 4.660 0.001 0.000 0.313 65 W C 2.916 179.428 176.519 -0.011 0.000 1.197 65 W CA 1.299 58.646 57.345 0.003 0.000 1.304 65 W CB -1.071 28.396 29.460 0.011 0.000 1.148 65 W HN 0.547 nan 8.180 nan 0.000 0.494 66 I N 0.944 121.508 120.570 -0.010 0.000 2.315 66 I HA -0.207 3.963 4.170 0.001 0.000 0.251 66 I C 2.086 178.183 176.117 -0.034 0.000 1.125 66 I CA 3.640 64.926 61.300 -0.023 0.000 1.392 66 I CB -1.964 36.031 38.000 -0.009 0.000 1.065 66 I HN 0.403 nan 8.210 nan 0.000 0.424 67 Q N 0.292 120.078 119.800 -0.024 0.000 2.187 67 Q HA -0.096 4.244 4.340 0.001 0.000 0.199 67 Q C 2.560 178.543 176.000 -0.028 0.000 0.957 67 Q CA 2.013 57.799 55.803 -0.027 0.000 0.857 67 Q CB -1.021 nan 28.738 nan 0.000 0.929 67 Q HN 1.172 nan 8.270 nan 0.000 0.453 68 S N -0.831 114.857 115.700 -0.020 0.000 2.387 68 S HA 0.128 4.599 4.470 0.001 0.000 0.221 68 S C 1.116 175.704 174.600 -0.020 0.000 1.041 68 S CA 0.604 58.797 58.200 -0.012 0.000 0.959 68 S CB -0.539 62.661 63.200 0.000 0.000 0.843 68 S HN 0.445 nan 8.310 nan 0.000 0.488 69 V N 4.327 124.224 119.914 -0.029 0.000 2.686 69 V HA 0.345 4.465 4.120 0.001 0.000 0.295 69 V C -2.191 173.835 176.094 -0.113 0.000 1.055 69 V CA -1.651 60.624 62.300 -0.041 0.000 1.050 69 V CB 0.315 32.119 31.823 -0.031 0.000 0.984 69 V HN 0.301 nan 8.190 nan 0.000 0.482 70 P HA 0.301 nan 4.420 nan 0.000 0.274 70 P C 1.161 178.178 177.300 -0.471 0.000 1.256 70 P CA -0.532 62.282 63.100 -0.476 0.000 0.795 70 P CB 0.542 31.785 31.700 -0.763 0.000 1.038 71 I N -1.605 118.611 120.570 -0.590 0.000 2.142 71 I HA -0.195 3.976 4.170 0.001 0.000 0.240 71 I C 1.574 177.616 176.117 -0.124 0.000 1.078 71 I CA 1.340 62.476 61.300 -0.274 0.000 1.343 71 I CB -1.258 36.678 38.000 -0.107 0.000 1.046 71 I HN 0.349 nan 8.210 nan 0.000 0.405 72 W N 2.298 123.745 121.300 0.246 0.000 2.424 72 W HA 0.083 4.744 4.660 0.001 0.000 0.264 72 W C 2.340 178.934 176.519 0.125 0.000 1.229 72 W CA 1.698 59.227 57.345 0.306 0.000 1.208 72 W CB -1.488 28.240 29.460 0.447 0.000 1.127 72 W HN 0.326 nan 8.180 nan 0.000 0.588 73 E N 1.760 122.083 120.200 0.206 0.000 2.099 73 E HA 0.048 4.399 4.350 0.001 0.000 0.191 73 E C 1.995 178.621 176.600 0.043 0.000 0.962 73 E CA 0.737 57.231 56.400 0.158 0.000 0.826 73 E CB -0.725 nan 29.700 nan 0.000 0.788 73 E HN 0.441 nan 8.360 nan 0.000 0.461 74 R N -0.402 120.080 120.500 -0.029 0.000 2.189 74 R HA 0.088 4.429 4.340 0.001 0.000 0.218 74 R C 0.510 176.765 176.300 -0.075 0.000 1.074 74 R CA 1.153 57.217 56.100 -0.061 0.000 0.991 74 R CB 0.171 30.421 30.300 -0.084 0.000 0.883 74 R HN 0.284 nan 8.270 nan 0.000 0.457 75 S N 0.363 116.003 115.700 -0.100 0.000 2.592 75 S HA 0.276 4.747 4.470 0.001 0.000 0.151 75 S C -2.723 171.729 174.600 -0.247 0.000 1.280 75 S CA -1.308 56.800 58.200 -0.153 0.000 1.187 75 S CB 0.852 63.910 63.200 -0.235 0.000 1.471 75 S HN -0.136 nan 8.310 nan 0.000 0.409 76 P HA 0.123 nan 4.420 nan 0.000 0.269 76 P C -0.576 176.717 177.300 -0.011 0.000 1.215 76 P CA -0.246 62.885 63.100 0.052 0.000 0.780 76 P CB 0.402 32.172 31.700 0.116 0.000 0.898 77 W N 2.861 124.238 121.300 0.127 0.000 2.357 77 W HA 0.094 4.755 4.660 0.001 0.000 0.317 77 W C 1.570 178.127 176.519 0.064 0.000 1.101 77 W CA -0.156 57.259 57.345 0.117 0.000 1.380 77 W CB 0.900 30.446 29.460 0.143 0.000 1.266 77 W HN 0.235 nan 8.180 nan 0.000 0.419 78 V N 4.522 124.534 119.914 0.163 0.000 2.363 78 V HA -0.345 3.776 4.120 0.001 0.000 0.254 78 V C 2.305 178.422 176.094 0.038 0.000 1.074 78 V CA 2.782 65.006 62.300 -0.127 0.000 1.069 78 V CB -0.132 31.452 31.823 -0.398 0.000 0.659 78 V HN 0.594 nan 8.190 nan 0.000 0.455 79 E N 0.662 120.986 120.200 0.206 0.000 2.418 79 E HA -0.054 4.297 4.350 0.001 0.000 0.197 79 E C 1.096 177.776 176.600 0.132 0.000 1.026 79 E CA 0.732 57.264 56.400 0.220 0.000 0.862 79 E CB -0.336 29.640 29.700 0.462 0.000 0.799 79 E HN 0.735 nan 8.360 nan 0.000 0.518 80 S N 0.464 116.182 115.700 0.030 0.000 2.632 80 S HA 0.166 4.637 4.470 0.001 0.000 0.271 80 S C 0.878 175.360 174.600 -0.197 0.000 1.260 80 S CA -0.836 57.134 58.200 -0.383 0.000 1.010 80 S CB 2.027 64.997 63.200 -0.384 0.000 0.965 80 S HN -0.075 nan 8.310 nan 0.000 0.534 81 E N 1.484 121.509 120.200 -0.292 0.000 2.005 81 E HA -0.126 4.225 4.350 0.001 0.000 0.198 81 E C 1.957 178.533 176.600 -0.041 0.000 1.010 81 E CA 1.507 57.829 56.400 -0.130 0.000 0.825 81 E CB -0.735 28.874 29.700 -0.152 0.000 0.769 81 E HN 0.770 nan 8.360 nan 0.000 0.456 82 I N 0.952 121.471 120.570 -0.085 0.000 2.065 82 I HA -0.315 3.856 4.170 0.001 0.000 0.236 82 I C 2.573 178.709 176.117 0.033 0.000 1.028 82 I CA 1.827 63.111 61.300 -0.028 0.000 1.299 82 I CB -1.048 36.917 38.000 -0.058 0.000 1.015 82 I HN 0.192 nan 8.210 nan 0.000 0.396 83 G N -0.447 108.390 108.800 0.062 0.000 2.491 83 G HA2 -0.358 3.603 3.960 0.001 0.000 0.218 83 G HA3 -0.358 3.603 3.960 0.001 0.000 0.218 83 G C 1.654 176.576 174.900 0.038 0.000 1.180 83 G CA 1.155 46.309 45.100 0.089 0.000 0.774 83 G HN 0.430 nan 8.290 nan 0.000 0.562 84 Y N 1.910 122.170 120.300 -0.068 0.000 2.193 84 Y HA -0.205 4.346 4.550 0.001 0.000 0.285 84 Y C 3.087 178.995 175.900 0.012 0.000 1.166 84 Y CA 2.234 60.290 58.100 -0.073 0.000 1.181 84 Y CB -0.435 37.977 38.460 -0.079 0.000 0.976 84 Y HN 0.220 nan 8.280 nan 0.000 0.520 85 T N 0.361 114.956 114.554 0.070 0.000 2.639 85 T HA -0.184 4.166 4.350 0.001 0.000 0.261 85 T C 2.133 176.810 174.700 -0.038 0.000 1.053 85 T CA 1.630 63.741 62.100 0.018 0.000 1.158 85 T CB -0.963 67.933 68.868 0.047 0.000 0.863 85 T HN 0.481 nan 8.240 nan 0.000 0.413 86 A N 2.252 125.067 122.820 -0.008 0.000 1.859 86 A HA -0.119 4.202 4.320 0.001 0.000 0.218 86 A C 2.263 179.826 177.584 -0.037 0.000 1.209 86 A CA 1.481 53.515 52.037 -0.005 0.000 0.639 86 A CB -1.143 17.876 19.000 0.032 0.000 0.835 86 A HN 0.366 nan 8.150 nan 0.000 0.450 87 L N 0.185 121.373 121.223 -0.059 0.000 2.064 87 L HA -0.228 4.113 4.340 0.001 0.000 0.216 87 L C 2.800 179.625 176.870 -0.076 0.000 1.077 87 L CA 2.436 57.235 54.840 -0.068 0.000 0.766 87 L CB -1.838 40.141 42.059 -0.134 0.000 0.890 87 L HN 0.437 nan 8.230 nan 0.000 0.435 88 S N -0.088 115.532 115.700 -0.132 0.000 2.353 88 S HA -0.187 4.284 4.470 0.001 0.000 0.222 88 S C 1.101 175.618 174.600 -0.138 0.000 1.035 88 S CA 1.445 59.522 58.200 -0.206 0.000 1.025 88 S CB -0.354 62.695 63.200 -0.252 0.000 0.902 88 S HN 0.677 nan 8.310 nan 0.000 0.440 89 E N 1.298 121.445 120.200 -0.088 0.000 2.364 89 E HA 0.268 4.619 4.350 0.001 0.000 0.270 89 E C -0.896 175.681 176.600 -0.038 0.000 1.398 89 E CA -0.234 56.133 56.400 -0.056 0.000 1.721 89 E CB 0.024 29.703 29.700 -0.036 0.000 1.525 89 E HN 0.003 nan 8.360 nan 0.000 0.446 90 T N 0.832 115.360 114.554 -0.043 0.000 2.861 90 T HA 0.176 4.527 4.350 0.001 0.000 0.287 90 T C -0.535 174.155 174.700 -0.017 0.000 1.003 90 T CA -0.742 61.346 62.100 -0.020 0.000 0.977 90 T CB 1.799 70.662 68.868 -0.008 0.000 0.996 90 T HN 0.224 nan 8.240 nan 0.000 0.448 91 E N 1.684 121.882 120.200 -0.004 0.000 2.344 91 E HA 0.209 4.560 4.350 0.001 0.000 0.270 91 E C 0.169 176.778 176.600 0.015 0.000 1.021 91 E CA -0.181 56.220 56.400 0.001 0.000 0.887 91 E CB 0.920 30.624 29.700 0.006 0.000 0.997 91 E HN 0.482 nan 8.360 nan 0.000 0.429 92 S N 3.833 119.542 115.700 0.015 0.000 2.573 92 S HA 0.118 4.589 4.470 0.001 0.000 0.277 92 S C -1.879 172.744 174.600 0.038 0.000 1.346 92 S CA -1.255 56.965 58.200 0.032 0.000 1.034 92 S CB 0.350 63.566 63.200 0.025 0.000 0.879 92 S HN 0.324 nan 8.310 nan 0.000 0.528 93 P HA 0.343 nan 4.420 nan 0.000 0.279 93 P C -1.128 176.217 177.300 0.076 0.000 1.239 93 P CA -0.447 62.692 63.100 0.065 0.000 0.789 93 P CB 0.593 32.331 31.700 0.064 0.000 0.933 94 R N 1.399 121.973 120.500 0.124 0.000 2.532 94 R HA 0.583 4.923 4.340 0.001 0.000 0.295 94 R C -0.572 175.855 176.300 0.211 0.000 0.968 94 R CA -1.035 55.174 56.100 0.181 0.000 0.916 94 R CB 1.282 31.738 30.300 0.260 0.000 1.124 94 R HN 0.379 nan 8.270 nan 0.000 0.463 95 L N 4.875 126.190 121.223 0.154 0.000 2.319 95 L HA 0.548 4.888 4.340 0.001 0.000 0.281 95 L C -1.442 175.498 176.870 0.117 0.000 1.005 95 L CA -0.300 54.563 54.840 0.040 0.000 0.828 95 L CB 0.764 42.794 42.059 -0.049 0.000 1.227 95 L HN 0.592 nan 8.230 nan 0.000 0.415 96 F N 1.530 121.426 119.950 -0.090 0.000 2.692 96 F HA 0.928 5.456 4.527 0.001 0.000 0.320 96 F C -0.488 175.173 175.800 -0.232 0.000 1.123 96 F CA -0.927 56.977 58.000 -0.160 0.000 0.961 96 F CB 1.002 39.943 39.000 -0.098 0.000 1.383 96 F HN 0.306 nan 8.300 nan 0.000 0.483 97 S N -0.115 115.439 115.700 -0.243 0.000 2.671 97 S HA 0.823 5.294 4.470 0.001 0.000 0.299 97 S C -1.202 173.283 174.600 -0.191 0.000 1.116 97 S CA -0.783 57.161 58.200 -0.427 0.000 0.912 97 S CB 1.689 64.398 63.200 -0.819 0.000 1.130 97 S HN 0.899 nan 8.310 nan 0.000 0.501 98 S N -0.508 115.107 115.700 -0.142 0.000 2.542 98 S HA 0.410 4.880 4.470 0.001 0.000 0.276 98 S C -1.371 173.260 174.600 0.052 0.000 1.148 98 S CA -0.568 57.712 58.200 0.134 0.000 0.886 98 S CB 0.665 64.109 63.200 0.407 0.000 1.109 98 S HN 0.771 nan 8.310 nan 0.000 0.458 99 H N 3.095 122.362 119.070 0.328 0.000 2.652 99 H HA 0.381 4.938 4.556 0.001 0.000 0.274 99 H C 0.133 175.710 175.328 0.415 0.000 1.021 99 H CA -0.085 56.010 56.048 0.078 0.000 1.187 99 H CB 0.105 29.431 29.762 -0.727 0.000 1.505 99 H HN 0.378 nan 8.280 nan 0.000 0.530 100 L N 4.254 125.859 121.223 0.636 0.000 2.490 100 L HA 0.077 4.418 4.340 0.001 0.000 0.274 100 L C -1.763 175.440 176.870 0.554 0.000 1.201 100 L CA -1.403 53.837 54.840 0.665 0.000 0.869 100 L CB 0.323 42.806 42.059 0.707 0.000 1.123 100 L HN -0.049 nan 8.230 nan 0.000 0.484 101 P HA 0.034 nan 4.420 nan 0.000 0.274 101 P C 0.967 178.273 177.300 0.011 0.000 1.246 101 P CA -0.322 62.792 63.100 0.023 0.000 0.795 101 P CB 1.360 33.082 31.700 0.036 0.000 1.006 102 I N 0.884 121.125 120.570 -0.548 0.000 2.264 102 I HA -0.277 3.894 4.170 0.001 0.000 0.248 102 I C 2.135 178.176 176.117 -0.127 0.000 1.111 102 I CA 1.484 62.356 61.300 -0.714 0.000 1.382 102 I CB -0.184 37.121 38.000 -1.158 0.000 1.060 102 I HN 0.380 nan 8.210 nan 0.000 0.418 103 Q N 0.711 120.451 119.800 -0.099 0.000 2.515 103 Q HA -0.105 4.236 4.340 0.001 0.000 0.212 103 Q C 1.148 177.207 176.000 0.099 0.000 0.970 103 Q CA 1.171 56.958 55.803 -0.026 0.000 0.941 103 Q CB -0.132 28.573 28.738 -0.056 0.000 0.998 103 Q HN 0.591 nan 8.270 nan 0.000 0.518 104 L N -0.634 120.720 121.223 0.218 0.000 3.135 104 L HA 0.402 4.742 4.340 0.001 0.000 0.279 104 L C -0.061 177.053 176.870 0.406 0.000 1.200 104 L CA -0.521 54.502 54.840 0.306 0.000 1.016 104 L CB 0.227 42.504 42.059 0.364 0.000 1.391 104 L HN -0.042 nan 8.230 nan 0.000 0.588 105 F N 3.088 123.222 119.950 0.307 0.000 2.410 105 F HA 0.376 4.904 4.527 0.001 0.000 0.334 105 F C -1.798 174.270 175.800 0.448 0.000 1.134 105 F CA -2.503 55.730 58.000 0.389 0.000 1.227 105 F CB 0.625 39.890 39.000 0.441 0.000 1.194 105 F HN -0.217 nan 8.300 nan 0.000 0.571 106 P HA -0.061 nan 4.420 nan 0.000 0.259 106 P C -0.077 177.475 177.300 0.419 0.000 1.163 106 P CA 0.675 63.824 63.100 0.082 0.000 0.760 106 P CB 0.384 32.076 31.700 -0.013 0.000 0.762 107 K N 1.973 122.612 120.400 0.398 0.000 2.097 107 K HA -0.147 4.173 4.320 0.001 0.000 0.206 107 K C 2.033 178.910 176.600 0.461 0.000 1.049 107 K CA 1.961 58.518 56.287 0.451 0.000 0.933 107 K CB -0.316 32.330 32.500 0.243 0.000 0.717 107 K HN 0.544 nan 8.250 nan 0.000 0.442 108 S N 0.866 116.761 115.700 0.326 0.000 2.419 108 S HA -0.201 4.270 4.470 0.001 0.000 0.235 108 S C 1.837 176.603 174.600 0.276 0.000 1.019 108 S CA 0.854 59.202 58.200 0.247 0.000 0.982 108 S CB -0.598 62.700 63.200 0.163 0.000 0.789 108 S HN 0.355 nan 8.310 nan 0.000 0.490 109 F N 2.629 122.712 119.950 0.223 0.000 2.095 109 F HA -0.034 4.494 4.527 0.001 0.000 0.298 109 F C 1.423 177.258 175.800 0.058 0.000 1.104 109 F CA 1.100 59.186 58.000 0.143 0.000 1.232 109 F CB -0.736 38.362 39.000 0.164 0.000 0.987 109 F HN 0.193 nan 8.300 nan 0.000 0.475 110 F N 0.048 120.018 119.950 0.033 0.000 2.722 110 F HA -0.023 4.505 4.527 0.001 0.000 0.298 110 F C 2.053 177.789 175.800 -0.107 0.000 1.175 110 F CA 0.877 58.816 58.000 -0.103 0.000 1.462 110 F CB -0.814 38.254 39.000 0.113 0.000 1.111 110 F HN -0.056 nan 8.300 nan 0.000 0.592 111 S N -1.775 113.947 115.700 0.036 0.000 2.578 111 S HA 0.084 4.554 4.470 0.001 0.000 0.228 111 S C 0.981 175.563 174.600 -0.030 0.000 1.022 111 S CA -0.002 58.216 58.200 0.029 0.000 0.967 111 S CB 0.066 63.309 63.200 0.072 0.000 0.914 111 S HN 0.298 nan 8.310 nan 0.000 0.515 112 S N 1.155 116.794 115.700 -0.102 0.000 2.666 112 S HA 0.435 4.905 4.470 0.001 0.000 0.279 112 S C 0.337 174.877 174.600 -0.100 0.000 1.149 112 S CA -0.583 57.573 58.200 -0.073 0.000 1.020 112 S CB 0.907 64.099 63.200 -0.013 0.000 1.127 112 S HN -0.039 nan 8.310 nan 0.000 0.537 113 K N -0.420 119.961 120.400 -0.031 0.000 2.564 113 K HA 0.588 4.909 4.320 0.001 0.000 0.205 113 K C 0.288 176.909 176.600 0.035 0.000 1.053 113 K CA -0.003 56.277 56.287 -0.011 0.000 1.072 113 K CB 0.243 32.741 32.500 -0.004 0.000 0.822 113 K HN 0.865 nan 8.250 nan 0.000 0.497 114 A N 1.785 124.658 122.820 0.089 0.000 2.477 114 A HA 0.288 4.608 4.320 0.001 0.000 0.246 114 A C 0.052 177.780 177.584 0.240 0.000 1.078 114 A CA 0.160 52.312 52.037 0.191 0.000 0.770 114 A CB -0.020 19.188 19.000 0.348 0.000 1.011 114 A HN 0.412 nan 8.150 nan 0.000 0.494 115 K N 1.619 122.104 120.400 0.142 0.000 2.297 115 K HA 0.439 4.760 4.320 0.001 0.000 0.286 115 K C -1.035 175.724 176.600 0.264 0.000 1.053 115 K CA -0.233 56.155 56.287 0.168 0.000 0.940 115 K CB 1.366 33.754 32.500 -0.186 0.000 1.019 115 K HN 0.385 nan 8.250 nan 0.000 0.475 116 V N 5.530 125.655 119.914 0.351 0.000 2.448 116 V HA 0.368 4.489 4.120 0.001 0.000 0.295 116 V C -0.287 175.625 176.094 -0.304 0.000 1.025 116 V CA -0.780 61.512 62.300 -0.013 0.000 0.859 116 V CB 1.492 33.253 31.823 -0.102 0.000 0.988 116 V HN 0.627 nan 8.190 nan 0.000 0.431 117 I N 5.483 125.826 120.570 -0.379 0.000 2.328 117 I HA 0.336 4.507 4.170 0.001 0.000 0.287 117 I C -1.104 174.695 176.117 -0.531 0.000 1.012 117 I CA -0.623 60.366 61.300 -0.518 0.000 1.195 117 I CB 1.054 38.854 38.000 -0.334 0.000 1.350 117 I HN 0.575 nan 8.210 nan 0.000 0.464 118 Y N 7.713 127.558 120.300 -0.758 0.000 2.335 118 Y HA 0.528 5.078 4.550 0.001 0.000 0.339 118 Y C -1.035 174.692 175.900 -0.288 0.000 0.987 118 Y CA -0.752 57.011 58.100 -0.561 0.000 1.140 118 Y CB 1.287 39.384 38.460 -0.604 0.000 1.173 118 Y HN 0.476 nan 8.280 nan 0.000 0.486 119 L N 8.700 129.644 121.223 -0.465 0.000 2.287 119 L HA 0.555 4.895 4.340 0.001 0.000 0.287 119 L C -0.752 176.064 176.870 -0.090 0.000 1.022 119 L CA -0.550 54.190 54.840 -0.167 0.000 0.814 119 L CB 0.901 42.880 42.059 -0.134 0.000 1.217 119 L HN 0.786 nan 8.230 nan 0.000 0.420 120 M N 3.930 123.683 119.600 0.255 0.000 2.724 120 M HA 0.716 5.197 4.480 0.001 0.000 0.310 120 M C -0.834 175.751 176.300 0.475 0.000 1.217 120 M CA -0.761 54.814 55.300 0.457 0.000 0.894 120 M CB 2.211 35.264 32.600 0.756 0.000 1.719 120 M HN 0.627 nan 8.290 nan 0.000 0.479 121 R N 1.042 121.754 120.500 0.354 0.000 2.739 121 R HA 0.320 4.661 4.340 0.001 0.000 0.271 121 R C -1.199 174.619 176.300 -0.803 0.000 1.010 121 R CA -0.798 55.270 56.100 -0.054 0.000 0.897 121 R CB 1.634 31.853 30.300 -0.134 0.000 1.236 121 R HN 0.954 nan 8.270 nan 0.000 0.466 122 N N 3.702 121.553 118.700 -1.416 0.000 2.315 122 N HA -0.040 4.700 4.740 0.001 0.000 0.270 122 N C -1.603 173.175 175.510 -1.220 0.000 1.329 122 N CA -0.975 50.894 53.050 -1.968 0.000 0.860 122 N CB 0.998 38.752 38.487 -1.223 0.000 1.095 122 N HN 0.391 nan 8.380 nan 0.000 0.487 123 P HA -0.192 nan 4.420 nan 0.000 0.218 123 P C 0.791 177.496 177.300 -0.991 0.000 1.146 123 P CA 1.379 63.739 63.100 -1.232 0.000 0.813 123 P CB 0.324 31.095 31.700 -1.549 0.000 0.778 124 R N -0.176 119.645 120.500 -1.132 0.000 2.081 124 R HA -0.100 4.240 4.340 0.001 0.000 0.235 124 R C 2.185 178.116 176.300 -0.615 0.000 1.131 124 R CA 1.505 56.890 56.100 -1.191 0.000 0.960 124 R CB -0.705 28.312 30.300 -2.138 0.000 0.856 124 R HN 0.225 nan 8.270 nan 0.000 0.436 125 D N 0.235 120.302 120.400 -0.555 0.000 2.117 125 D HA -0.097 4.544 4.640 0.001 0.000 0.198 125 D C 2.032 178.199 176.300 -0.223 0.000 0.982 125 D CA 1.054 54.913 54.000 -0.235 0.000 0.828 125 D CB -0.075 40.578 40.800 -0.245 0.000 0.967 125 D HN -0.003 nan 8.370 nan 0.000 0.464 126 V N 1.754 121.460 119.914 -0.347 0.000 2.332 126 V HA -0.230 3.890 4.120 0.001 0.000 0.248 126 V C 2.603 178.598 176.094 -0.166 0.000 1.055 126 V CA 1.195 63.379 62.300 -0.192 0.000 1.038 126 V CB -0.498 31.242 31.823 -0.138 0.000 0.651 126 V HN 0.189 nan 8.190 nan 0.000 0.450 127 L N -0.444 120.448 121.223 -0.551 0.000 2.027 127 L HA -0.137 4.204 4.340 0.001 0.000 0.206 127 L C 2.412 179.315 176.870 0.054 0.000 1.074 127 L CA 1.537 55.991 54.840 -0.642 0.000 0.745 127 L CB -0.160 41.224 42.059 -1.125 0.000 0.898 127 L HN 0.147 nan 8.230 nan 0.000 0.433 128 V N -0.749 119.262 119.914 0.160 0.000 2.295 128 V HA -0.308 3.813 4.120 0.001 0.000 0.246 128 V C 2.753 179.035 176.094 0.314 0.000 1.049 128 V CA 2.021 64.520 62.300 0.332 0.000 1.024 128 V CB -0.579 31.426 31.823 0.304 0.000 0.648 128 V HN 0.606 nan 8.190 nan 0.000 0.447 129 S N 0.226 116.033 115.700 0.178 0.000 2.382 129 S HA -0.129 4.342 4.470 0.001 0.000 0.228 129 S C 2.048 176.736 174.600 0.146 0.000 1.027 129 S CA 1.755 60.039 58.200 0.140 0.000 0.991 129 S CB -0.580 62.627 63.200 0.013 0.000 0.823 129 S HN 0.648 nan 8.310 nan 0.000 0.469 130 G N -0.409 108.513 108.800 0.204 0.000 2.402 130 G HA2 -0.187 3.774 3.960 0.001 0.000 0.216 130 G HA3 -0.187 3.774 3.960 0.001 0.000 0.216 130 G C 1.270 176.316 174.900 0.243 0.000 1.162 130 G CA 0.933 46.233 45.100 0.334 0.000 0.777 130 G HN 0.613 nan 8.290 nan 0.000 0.539 131 Y N 1.152 121.309 120.300 -0.239 0.000 2.053 131 Y HA -0.135 4.416 4.550 0.001 0.000 0.277 131 Y C 2.199 177.880 175.900 -0.366 0.000 1.159 131 Y CA 1.537 59.215 58.100 -0.703 0.000 1.125 131 Y CB -0.573 37.481 38.460 -0.677 0.000 0.969 131 Y HN 0.155 nan 8.280 nan 0.000 0.492 132 F N -1.190 118.687 119.950 -0.122 0.000 2.699 132 F HA -0.057 4.471 4.527 0.001 0.000 0.298 132 F C 1.879 177.600 175.800 -0.133 0.000 1.154 132 F CA 0.892 58.769 58.000 -0.205 0.000 1.457 132 F CB -0.704 38.251 39.000 -0.076 0.000 1.106 132 F HN 0.207 nan 8.300 nan 0.000 0.585 133 F N -1.535 118.338 119.950 -0.128 0.000 2.343 133 F HA 0.058 4.586 4.527 0.001 0.000 0.286 133 F C 1.719 177.368 175.800 -0.252 0.000 1.057 133 F CA 0.711 58.553 58.000 -0.265 0.000 1.365 133 F CB -0.582 38.091 39.000 -0.545 0.000 1.114 133 F HN -0.117 nan 8.300 nan 0.000 0.545 134 W N 1.858 123.213 121.300 0.091 0.000 2.467 134 W HA -0.001 4.660 4.660 0.001 0.000 0.275 134 W C 2.041 178.488 176.519 -0.121 0.000 1.239 134 W CA 0.817 58.172 57.345 0.016 0.000 1.266 134 W CB -0.211 29.378 29.460 0.215 0.000 1.112 134 W HN 0.025 nan 8.180 nan 0.000 0.576 135 K N 0.451 120.838 120.400 -0.022 0.000 2.487 135 K HA -0.007 4.314 4.320 0.001 0.000 0.192 135 K C 0.804 177.328 176.600 -0.128 0.000 1.027 135 K CA 0.883 57.102 56.287 -0.115 0.000 1.054 135 K CB -0.476 31.811 32.500 -0.356 0.000 0.824 135 K HN 0.182 nan 8.250 nan 0.000 0.510 136 N N 0.204 118.806 118.700 -0.164 0.000 2.291 136 N HA 0.121 4.862 4.740 0.001 0.000 0.244 136 N C -0.785 174.600 175.510 -0.209 0.000 1.216 136 N CA -0.358 52.586 53.050 -0.177 0.000 0.879 136 N CB 0.406 38.781 38.487 -0.186 0.000 1.167 136 N HN 0.071 nan 8.380 nan 0.000 0.515 137 M N 1.548 121.052 119.600 -0.159 0.000 2.311 137 M HA 0.341 4.822 4.480 0.001 0.000 0.325 137 M C -0.415 175.850 176.300 -0.058 0.000 1.061 137 M CA -0.413 54.828 55.300 -0.100 0.000 0.957 137 M CB 1.945 34.531 32.600 -0.023 0.000 1.646 137 M HN -0.083 nan 8.290 nan 0.000 0.434 138 K N 2.121 122.441 120.400 -0.133 0.000 2.202 138 K HA 0.379 4.700 4.320 0.001 0.000 0.264 138 K C -0.597 175.801 176.600 -0.338 0.000 1.010 138 K CA -0.246 55.760 56.287 -0.469 0.000 0.940 138 K CB 0.532 32.466 32.500 -0.944 0.000 0.983 138 K HN 0.532 nan 8.250 nan 0.000 0.475 139 F N -1.570 118.456 119.950 0.126 0.000 2.983 139 F HA -0.211 4.317 4.527 0.001 0.000 0.288 139 F C -0.048 175.832 175.800 0.134 0.000 0.980 139 F CA 0.652 58.728 58.000 0.126 0.000 0.965 139 F CB -2.425 36.664 39.000 0.147 0.000 0.967 139 F HN 0.456 nan 8.300 nan 0.000 0.800 140 I N -0.462 120.226 120.570 0.197 0.000 2.627 140 I HA 0.581 4.751 4.170 0.001 0.000 0.288 140 I C 0.265 176.476 176.117 0.156 0.000 1.202 140 I CA -1.624 59.781 61.300 0.175 0.000 1.050 140 I CB 1.581 39.700 38.000 0.198 0.000 1.264 140 I HN 0.241 nan 8.210 nan 0.000 0.429 141 K N 4.819 125.310 120.400 0.152 0.000 2.405 141 K HA 0.169 4.490 4.320 0.001 0.000 0.276 141 K C 0.146 176.900 176.600 0.257 0.000 1.099 141 K CA 0.659 57.052 56.287 0.177 0.000 1.120 141 K CB 0.047 32.629 32.500 0.136 0.000 0.877 141 K HN 0.775 nan 8.250 nan 0.000 0.472 142 K N 5.128 125.700 120.400 0.286 0.000 2.095 142 K HA 0.380 4.700 4.320 0.001 0.000 0.252 142 K C -2.246 174.615 176.600 0.435 0.000 0.977 142 K CA -1.973 54.511 56.287 0.328 0.000 0.900 142 K CB 0.987 33.585 32.500 0.164 0.000 1.060 142 K HN 0.510 nan 8.250 nan 0.000 0.449 143 P HA -0.021 nan 4.420 nan 0.000 0.278 143 P C 0.195 177.505 177.300 0.018 0.000 1.238 143 P CA -0.383 62.687 63.100 -0.050 0.000 0.794 143 P CB 1.683 33.243 31.700 -0.232 0.000 0.955 144 K N 1.781 122.163 120.400 -0.031 0.000 2.209 144 K HA 0.000 4.321 4.320 0.001 0.000 0.204 144 K C 0.933 177.549 176.600 0.027 0.000 1.048 144 K CA 1.599 57.899 56.287 0.021 0.000 0.940 144 K CB -0.739 31.771 32.500 0.017 0.000 0.729 144 K HN 0.886 nan 8.250 nan 0.000 0.451 145 S N -3.111 112.589 115.700 0.000 0.000 2.636 145 S HA 0.197 4.668 4.470 0.001 0.000 0.266 145 S C 0.235 174.868 174.600 0.055 0.000 1.147 145 S CA -0.255 57.994 58.200 0.081 0.000 0.815 145 S CB -0.206 63.020 63.200 0.043 0.000 1.119 145 S HN 0.384 nan 8.310 nan 0.000 0.470 146 W N 1.373 122.576 121.300 -0.162 0.000 2.338 146 W HA -0.129 4.532 4.660 0.001 0.000 0.304 146 W C 1.120 177.459 176.519 -0.301 0.000 1.212 146 W CA 2.483 59.525 57.345 -0.505 0.000 1.264 146 W CB -0.587 28.561 29.460 -0.520 0.000 1.142 146 W HN 0.900 nan 8.180 nan 0.000 0.512 147 E N 0.568 120.622 120.200 -0.243 0.000 2.070 147 E HA -0.290 4.060 4.350 0.001 0.000 0.197 147 E C 1.978 178.382 176.600 -0.328 0.000 1.004 147 E CA 2.322 58.529 56.400 -0.322 0.000 0.805 147 E CB -0.799 28.825 29.700 -0.127 0.000 0.744 147 E HN 0.484 nan 8.360 nan 0.000 0.451 148 E N -0.753 119.253 120.200 -0.323 0.000 2.031 148 E HA -0.249 4.102 4.350 0.001 0.000 0.193 148 E C 2.035 178.170 176.600 -0.775 0.000 0.994 148 E CA 1.035 57.138 56.400 -0.496 0.000 0.800 148 E CB -0.304 29.069 29.700 -0.545 0.000 0.752 148 E HN 0.345 nan 8.360 nan 0.000 0.447 149 Y N 0.272 120.082 120.300 -0.816 0.000 2.114 149 Y HA -0.304 4.246 4.550 0.001 0.000 0.282 149 Y C 1.980 177.679 175.900 -0.335 0.000 1.165 149 Y CA 2.157 59.915 58.100 -0.570 0.000 1.148 149 Y CB -0.666 37.636 38.460 -0.263 0.000 0.972 149 Y HN 0.225 nan 8.280 nan 0.000 0.504 150 F N 1.120 120.659 119.950 -0.684 0.000 2.065 150 F HA -0.286 4.242 4.527 0.001 0.000 0.298 150 F C 2.416 178.012 175.800 -0.340 0.000 1.112 150 F CA 2.375 59.947 58.000 -0.714 0.000 1.212 150 F CB -0.582 37.826 39.000 -0.986 0.000 0.975 150 F HN 0.141 nan 8.300 nan 0.000 0.476 151 E N 0.120 120.257 120.200 -0.105 0.000 2.085 151 E HA -0.234 4.117 4.350 0.001 0.000 0.194 151 E C 2.059 178.675 176.600 0.026 0.000 0.994 151 E CA 1.995 58.383 56.400 -0.019 0.000 0.801 151 E CB -0.755 28.951 29.700 0.010 0.000 0.743 151 E HN 0.503 nan 8.360 nan 0.000 0.453 152 W N 0.059 121.247 121.300 -0.186 0.000 2.333 152 W HA -0.165 4.496 4.660 0.001 0.000 0.316 152 W C 2.344 178.713 176.519 -0.250 0.000 1.215 152 W CA 1.023 58.240 57.345 -0.214 0.000 1.278 152 W CB -1.737 27.565 29.460 -0.263 0.000 1.154 152 W HN 0.159 nan 8.180 nan 0.000 0.486 153 F N 0.608 120.394 119.950 -0.274 0.000 2.091 153 F HA -0.307 4.220 4.527 0.001 0.000 0.299 153 F C 2.425 178.157 175.800 -0.113 0.000 1.103 153 F CA 2.250 60.082 58.000 -0.281 0.000 1.228 153 F CB -0.736 37.983 39.000 -0.469 0.000 0.984 153 F HN -0.222 nan 8.300 nan 0.000 0.477 154 C N 0.017 119.348 119.300 0.053 0.000 2.419 154 C HA -0.170 4.291 4.460 0.001 0.000 0.281 154 C C 2.427 177.476 174.990 0.099 0.000 1.336 154 C CA 1.099 60.203 59.018 0.142 0.000 1.770 154 C CB -1.466 26.267 27.740 -0.011 0.000 1.929 154 C HN 0.555 nan 8.230 nan 0.000 0.509 155 Q N -0.310 119.505 119.800 0.026 0.000 2.408 155 Q HA 0.212 4.552 4.340 0.001 0.000 0.205 155 Q C 1.785 177.771 176.000 -0.023 0.000 0.919 155 Q CA 0.716 56.526 55.803 0.012 0.000 0.932 155 Q CB 0.121 28.874 28.738 0.026 0.000 1.058 155 Q HN 0.683 nan 8.270 nan 0.000 0.517 156 G N 1.300 110.050 108.800 -0.083 0.000 2.162 156 G HA2 -0.334 3.626 3.960 0.001 0.000 0.260 156 G HA3 -0.334 3.626 3.960 0.001 0.000 0.260 156 G C 0.908 175.708 174.900 -0.166 0.000 0.976 156 G CA 0.771 45.793 45.100 -0.130 0.000 0.655 156 G HN 0.454 nan 8.290 nan 0.000 0.533 157 T N -1.376 113.070 114.554 -0.181 0.000 3.113 157 T HA 0.323 4.673 4.350 0.001 0.000 0.263 157 T C 1.548 175.978 174.700 -0.450 0.000 1.143 157 T CA 0.992 62.912 62.100 -0.299 0.000 1.090 157 T CB -0.236 68.438 68.868 -0.324 0.000 0.922 157 T HN 1.607 nan 8.240 nan 0.000 0.521 158 V N -0.756 118.959 119.914 -0.332 0.000 3.441 158 V HA 0.455 4.575 4.120 0.001 0.000 0.300 158 V C 0.713 176.564 176.094 -0.406 0.000 1.062 158 V CA -1.583 60.526 62.300 -0.320 0.000 1.064 158 V CB 0.111 31.877 31.823 -0.096 0.000 1.197 158 V HN 0.272 nan 8.190 nan 0.000 0.451 159 L N 1.572 122.511 121.223 -0.473 0.000 2.559 159 L HA 0.143 4.484 4.340 0.001 0.000 0.274 159 L C 0.333 176.959 176.870 -0.407 0.000 1.205 159 L CA 0.685 55.152 54.840 -0.622 0.000 0.907 159 L CB -0.906 40.679 42.059 -0.789 0.000 1.153 159 L HN 0.918 nan 8.230 nan 0.000 0.490 160 Y N 0.825 120.730 120.300 -0.658 0.000 4.943 160 Y HA -0.231 4.320 4.550 0.001 0.000 0.258 160 Y C 1.243 177.009 175.900 -0.224 0.000 0.930 160 Y CA 0.966 58.758 58.100 -0.514 0.000 1.902 160 Y CB -1.841 36.328 38.460 -0.486 0.000 1.386 160 Y HN 0.987 nan 8.280 nan 0.000 0.558 161 G N 0.215 108.930 108.800 -0.143 0.000 2.698 161 G HA2 -0.193 3.768 3.960 0.001 0.000 0.233 161 G HA3 -0.193 3.768 3.960 0.001 0.000 0.233 161 G C -0.028 174.922 174.900 0.083 0.000 1.352 161 G CA -0.163 44.904 45.100 -0.054 0.000 0.879 161 G HN 1.204 nan 8.290 nan 0.000 0.567 162 S N -0.638 115.081 115.700 0.032 0.000 2.563 162 S HA 0.141 4.612 4.470 0.001 0.000 0.294 162 S C 1.145 175.732 174.600 -0.021 0.000 1.279 162 S CA 1.144 59.341 58.200 -0.005 0.000 1.069 162 S CB 0.183 63.434 63.200 0.086 0.000 0.828 162 S HN 1.281 nan 8.310 nan 0.000 0.497 163 W N 6.149 127.026 121.300 -0.704 0.000 2.378 163 W HA -0.061 4.599 4.660 0.001 0.000 0.313 163 W C 1.191 177.440 176.519 -0.451 0.000 1.197 163 W CA 1.242 57.948 57.345 -1.065 0.000 1.304 163 W CB -0.552 28.061 29.460 -1.412 0.000 1.148 163 W HN 0.862 nan 8.180 nan 0.000 0.494 164 F N 1.454 121.517 119.950 0.188 0.000 2.120 164 F HA -0.271 4.256 4.527 0.001 0.000 0.300 164 F C 2.159 177.974 175.800 0.026 0.000 1.095 164 F CA 1.996 60.055 58.000 0.099 0.000 1.249 164 F CB -1.492 37.578 39.000 0.117 0.000 0.995 164 F HN -0.126 nan 8.300 nan 0.000 0.480 165 D N -1.317 119.195 120.400 0.188 0.000 2.084 165 D HA -0.188 4.453 4.640 0.001 0.000 0.194 165 D C 2.330 178.705 176.300 0.126 0.000 0.990 165 D CA 1.422 55.494 54.000 0.119 0.000 0.826 165 D CB -0.690 40.160 40.800 0.083 0.000 0.971 165 D HN 0.229 nan 8.370 nan 0.000 0.453 166 H N 0.455 119.546 119.070 0.035 0.000 2.353 166 H HA -0.128 4.429 4.556 0.001 0.000 0.298 166 H C 1.990 177.379 175.328 0.101 0.000 1.103 166 H CA 1.034 57.171 56.048 0.147 0.000 1.293 166 H CB -0.100 29.827 29.762 0.274 0.000 1.372 166 H HN 0.088 nan 8.280 nan 0.000 0.501 167 I N 0.192 120.750 120.570 -0.020 0.000 2.163 167 I HA -0.224 3.947 4.170 0.001 0.000 0.240 167 I C 2.375 178.459 176.117 -0.055 0.000 1.081 167 I CA 1.196 62.413 61.300 -0.138 0.000 1.353 167 I CB -1.412 36.244 38.000 -0.573 0.000 1.054 167 I HN 0.290 nan 8.210 nan 0.000 0.407 168 H N 0.673 119.711 119.070 -0.054 0.000 2.353 168 H HA -0.137 4.420 4.556 0.001 0.000 0.298 168 H C 2.312 177.602 175.328 -0.063 0.000 1.103 168 H CA 2.018 58.045 56.048 -0.034 0.000 1.293 168 H CB -0.630 29.114 29.762 -0.029 0.000 1.372 168 H HN 0.375 nan 8.280 nan 0.000 0.501 169 G N -0.762 108.054 108.800 0.027 0.000 2.446 169 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 169 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 169 G C 1.138 175.914 174.900 -0.207 0.000 1.168 169 G CA 0.828 45.846 45.100 -0.136 0.000 0.771 169 G HN 0.465 nan 8.290 nan 0.000 0.551 170 W N -0.101 121.114 121.300 -0.141 0.000 2.658 170 W HA 0.241 4.902 4.660 0.001 0.000 0.263 170 W C 2.626 178.957 176.519 -0.313 0.000 1.274 170 W CA -0.249 56.969 57.345 -0.212 0.000 1.343 170 W CB 0.048 29.300 29.460 -0.346 0.000 1.106 170 W HN 0.021 nan 8.180 nan 0.000 0.615 171 M N 0.131 119.682 119.600 -0.082 0.000 2.202 171 M HA -0.101 4.380 4.480 0.001 0.000 0.262 171 M C -1.007 175.180 176.300 -0.189 0.000 1.063 171 M CA 1.323 56.533 55.300 -0.150 0.000 1.097 171 M CB -2.391 30.122 32.600 -0.144 0.000 1.382 171 M HN -0.173 nan 8.290 nan 0.000 0.413 172 P HA -0.054 nan 4.420 nan 0.000 0.231 172 P C 1.347 178.517 177.300 -0.217 0.000 1.158 172 P CA 0.934 63.946 63.100 -0.146 0.000 0.763 172 P CB -0.081 31.562 31.700 -0.094 0.000 0.805 173 M N -1.475 117.881 119.600 -0.407 0.000 2.428 173 M HA 0.124 4.604 4.480 0.001 0.000 0.239 173 M C 1.763 177.421 176.300 -1.069 0.000 1.121 173 M CA 0.421 55.302 55.300 -0.699 0.000 1.019 173 M CB -0.354 31.703 32.600 -0.904 0.000 1.485 173 M HN 0.033 nan 8.290 nan 0.000 0.484 174 R N 1.006 121.098 120.500 -0.680 0.000 2.249 174 R HA -0.127 4.214 4.340 0.001 0.000 0.230 174 R C 0.625 176.902 176.300 -0.038 0.000 1.121 174 R CA 1.384 57.344 56.100 -0.234 0.000 0.997 174 R CB -0.411 29.846 30.300 -0.071 0.000 0.867 174 R HN 0.423 nan 8.270 nan 0.000 0.465 175 E N 0.507 120.652 120.200 -0.092 0.000 2.538 175 E HA 0.088 4.439 4.350 0.001 0.000 0.207 175 E C -0.499 176.121 176.600 0.033 0.000 1.002 175 E CA -0.330 56.066 56.400 -0.006 0.000 0.952 175 E CB 0.523 30.209 29.700 -0.023 0.000 1.031 175 E HN 0.273 nan 8.360 nan 0.000 0.476 176 E N 0.746 120.968 120.200 0.036 0.000 2.390 176 E HA 0.034 4.385 4.350 0.001 0.000 0.261 176 E C 1.188 177.905 176.600 0.195 0.000 1.076 176 E CA 0.171 56.633 56.400 0.103 0.000 0.905 176 E CB 0.734 30.505 29.700 0.118 0.000 0.984 176 E HN 0.143 nan 8.360 nan 0.000 0.427 177 K N 2.608 123.108 120.400 0.167 0.000 2.148 177 K HA -0.132 4.188 4.320 0.001 0.000 0.204 177 K C 1.020 177.805 176.600 0.309 0.000 1.050 177 K CA 1.722 58.124 56.287 0.192 0.000 0.942 177 K CB -0.757 31.811 32.500 0.112 0.000 0.724 177 K HN 0.595 nan 8.250 nan 0.000 0.446 178 N N -0.717 118.168 118.700 0.308 0.000 2.346 178 N HA 0.112 4.852 4.740 0.001 0.000 0.225 178 N C -0.795 175.112 175.510 0.662 0.000 1.144 178 N CA -0.324 52.957 53.050 0.385 0.000 0.837 178 N CB -0.294 38.322 38.487 0.214 0.000 1.069 178 N HN 0.330 nan 8.380 nan 0.000 0.487 179 F N 0.809 121.011 119.950 0.420 0.000 2.612 179 F HA 0.446 4.974 4.527 0.001 0.000 0.332 179 F C -1.583 174.115 175.800 -0.170 0.000 1.167 179 F CA -1.348 56.745 58.000 0.155 0.000 0.970 179 F CB 1.241 40.330 39.000 0.147 0.000 1.234 179 F HN -0.095 nan 8.300 nan 0.000 0.453 180 L N 7.491 128.184 121.223 -0.883 0.000 2.280 180 L HA 0.589 4.930 4.340 0.001 0.000 0.287 180 L C -1.678 174.823 176.870 -0.615 0.000 1.023 180 L CA -0.696 53.618 54.840 -0.876 0.000 0.819 180 L CB 1.203 42.293 42.059 -1.616 0.000 1.212 180 L HN 0.641 nan 8.230 nan 0.000 0.420 181 L N 6.405 127.491 121.223 -0.229 0.000 2.257 181 L HA 0.564 4.905 4.340 0.001 0.000 0.290 181 L C -1.130 175.700 176.870 -0.066 0.000 1.044 181 L CA 0.200 55.002 54.840 -0.063 0.000 0.810 181 L CB 0.647 42.794 42.059 0.147 0.000 1.193 181 L HN 0.605 nan 8.230 nan 0.000 0.425 182 L N 3.477 124.669 121.223 -0.052 0.000 2.303 182 L HA 0.701 5.041 4.340 0.001 0.000 0.266 182 L C -0.101 176.817 176.870 0.080 0.000 1.011 182 L CA -0.736 54.081 54.840 -0.039 0.000 0.818 182 L CB 2.270 44.255 42.059 -0.124 0.000 1.326 182 L HN 0.702 nan 8.230 nan 0.000 0.435 183 S N -0.820 114.935 115.700 0.093 0.000 2.503 183 S HA 0.246 4.717 4.470 0.001 0.000 0.301 183 S C 0.400 175.121 174.600 0.201 0.000 1.087 183 S CA -0.616 57.731 58.200 0.246 0.000 1.042 183 S CB 1.222 64.583 63.200 0.269 0.000 1.043 183 S HN 0.622 nan 8.310 nan 0.000 0.489 184 Y N 2.626 123.022 120.300 0.161 0.000 2.333 184 Y HA -0.070 4.480 4.550 0.001 0.000 0.290 184 Y C 1.748 177.706 175.900 0.096 0.000 1.144 184 Y CA 2.045 60.199 58.100 0.089 0.000 1.228 184 Y CB -0.130 38.398 38.460 0.113 0.000 0.985 184 Y HN 0.806 nan 8.280 nan 0.000 0.542 185 E N 0.295 120.692 120.200 0.329 0.000 2.152 185 E HA -0.185 4.165 4.350 0.001 0.000 0.192 185 E C 2.004 178.644 176.600 0.067 0.000 0.983 185 E CA 1.500 58.040 56.400 0.234 0.000 0.818 185 E CB -0.260 29.653 29.700 0.354 0.000 0.758 185 E HN 0.835 nan 8.360 nan 0.000 0.467 186 E N 0.268 120.486 120.200 0.030 0.000 2.299 186 E HA -0.100 4.250 4.350 0.001 0.000 0.193 186 E C 1.889 178.408 176.600 -0.136 0.000 0.998 186 E CA 0.339 56.719 56.400 -0.034 0.000 0.851 186 E CB -0.140 29.543 29.700 -0.028 0.000 0.795 186 E HN 0.191 nan 8.360 nan 0.000 0.492 187 L N 1.656 122.727 121.223 -0.253 0.000 2.109 187 L HA -0.027 4.313 4.340 0.001 0.000 0.207 187 L C 2.345 178.911 176.870 -0.506 0.000 1.086 187 L CA 1.879 56.402 54.840 -0.529 0.000 0.760 187 L CB -0.335 41.236 42.059 -0.814 0.000 0.910 187 L HN 0.048 nan 8.230 nan 0.000 0.437 188 K N -1.770 118.456 120.400 -0.289 0.000 2.186 188 K HA -0.134 4.187 4.320 0.001 0.000 0.202 188 K C 2.242 178.859 176.600 0.028 0.000 1.052 188 K CA 1.022 57.337 56.287 0.048 0.000 0.965 188 K CB 0.079 32.513 32.500 -0.110 0.000 0.746 188 K HN 0.342 nan 8.250 nan 0.000 0.457 189 Q N 0.369 120.157 119.800 -0.019 0.000 2.049 189 Q HA -0.085 4.256 4.340 0.001 0.000 0.198 189 Q C 0.014 176.020 176.000 0.010 0.000 0.971 189 Q CA 1.946 57.751 55.803 0.004 0.000 0.833 189 Q CB -0.193 28.552 28.738 0.011 0.000 0.896 189 Q HN 0.629 nan 8.270 nan 0.000 0.434 190 D N -1.387 119.003 120.400 -0.017 0.000 2.400 190 D HA 0.403 5.043 4.640 0.001 0.000 0.272 190 D C 0.458 176.732 176.300 -0.043 0.000 1.220 190 D CA 0.238 54.230 54.000 -0.013 0.000 0.897 190 D CB 0.166 40.956 40.800 -0.017 0.000 1.134 190 D HN 0.388 nan 8.370 nan 0.000 0.507 191 T N -0.402 114.144 114.554 -0.013 0.000 2.759 191 T HA -0.032 4.319 4.350 0.001 0.000 0.269 191 T C 2.579 177.251 174.700 -0.046 0.000 1.042 191 T CA 1.734 63.804 62.100 -0.050 0.000 1.140 191 T CB 0.022 68.948 68.868 0.097 0.000 0.864 191 T HN 0.614 nan 8.240 nan 0.000 0.455 192 G N 1.243 110.037 108.800 -0.009 0.000 2.404 192 G HA2 -0.161 3.799 3.960 0.001 0.000 0.215 192 G HA3 -0.161 3.799 3.960 0.001 0.000 0.215 192 G C 1.951 176.836 174.900 -0.025 0.000 1.174 192 G CA 1.127 46.222 45.100 -0.009 0.000 0.780 192 G HN 0.606 nan 8.290 nan 0.000 0.537 193 R N 0.127 120.610 120.500 -0.028 0.000 2.096 193 R HA -0.033 4.308 4.340 0.001 0.000 0.235 193 R C 2.595 178.865 176.300 -0.050 0.000 1.127 193 R CA 2.325 58.407 56.100 -0.031 0.000 0.968 193 R CB -1.849 28.434 30.300 -0.028 0.000 0.861 193 R HN 0.369 nan 8.270 nan 0.000 0.440 194 T N 0.794 115.300 114.554 -0.080 0.000 2.821 194 T HA 0.039 4.390 4.350 0.001 0.000 0.267 194 T C 2.018 176.654 174.700 -0.106 0.000 1.046 194 T CA 1.336 63.366 62.100 -0.117 0.000 1.139 194 T CB -0.210 68.543 68.868 -0.192 0.000 0.871 194 T HN 0.415 nan 8.240 nan 0.000 0.454 195 I N 0.720 121.236 120.570 -0.089 0.000 2.394 195 I HA -0.110 4.061 4.170 0.001 0.000 0.251 195 I C 2.672 178.771 176.117 -0.030 0.000 1.136 195 I CA 1.064 62.327 61.300 -0.062 0.000 1.425 195 I CB -0.255 37.721 38.000 -0.040 0.000 1.079 195 I HN 0.214 nan 8.210 nan 0.000 0.425 196 E N 1.660 121.845 120.200 -0.025 0.000 2.031 196 E HA -0.217 4.134 4.350 0.001 0.000 0.193 196 E C 2.107 178.708 176.600 0.001 0.000 0.994 196 E CA 1.575 57.969 56.400 -0.009 0.000 0.800 196 E CB 0.044 29.739 29.700 -0.009 0.000 0.752 196 E HN 0.246 nan 8.360 nan 0.000 0.447 197 K N -0.003 120.390 120.400 -0.012 0.000 2.032 197 K HA -0.143 4.177 4.320 0.001 0.000 0.209 197 K C 2.266 178.890 176.600 0.041 0.000 1.048 197 K CA 1.696 57.983 56.287 0.001 0.000 0.927 197 K CB -0.350 32.126 32.500 -0.040 0.000 0.712 197 K HN 0.237 nan 8.250 nan 0.000 0.441 198 I N 0.868 121.444 120.570 0.010 0.000 2.264 198 I HA -0.363 3.808 4.170 0.001 0.000 0.248 198 I C 2.519 178.701 176.117 0.108 0.000 1.111 198 I CA 0.880 62.218 61.300 0.065 0.000 1.382 198 I CB -0.434 37.563 38.000 -0.004 0.000 1.060 198 I HN 0.277 nan 8.210 nan 0.000 0.418 199 C N 0.363 119.694 119.300 0.051 0.000 2.429 199 C HA -0.206 4.255 4.460 0.001 0.000 0.277 199 C C 3.418 178.432 174.990 0.041 0.000 1.262 199 C CA 1.665 60.705 59.018 0.035 0.000 1.733 199 C CB -1.334 26.415 27.740 0.015 0.000 2.010 199 C HN 0.627 nan 8.230 nan 0.000 0.483 200 Q N -0.376 119.459 119.800 0.059 0.000 2.016 200 Q HA -0.199 4.142 4.340 0.001 0.000 0.200 200 Q C 1.890 177.940 176.000 0.083 0.000 0.978 200 Q CA 1.835 57.672 55.803 0.057 0.000 0.833 200 Q CB -1.202 27.572 28.738 0.061 0.000 0.895 200 Q HN 0.714 nan 8.270 nan 0.000 0.427 201 F N 0.867 120.807 119.950 -0.017 0.000 2.115 201 F HA -0.152 4.375 4.527 0.001 0.000 0.300 201 F C 1.936 177.729 175.800 -0.012 0.000 1.092 201 F CA 1.980 59.972 58.000 -0.014 0.000 1.245 201 F CB -0.136 38.846 39.000 -0.029 0.000 0.995 201 F HN 0.224 nan 8.300 nan 0.000 0.481 202 L N -0.385 120.768 121.223 -0.117 0.000 2.492 202 L HA 0.186 4.527 4.340 0.001 0.000 0.223 202 L C 1.590 178.375 176.870 -0.141 0.000 1.132 202 L CA 0.628 55.338 54.840 -0.217 0.000 0.850 202 L CB -0.911 41.113 42.059 -0.058 0.000 0.966 202 L HN 0.433 nan 8.230 nan 0.000 0.454 203 G N 0.686 109.437 108.800 -0.081 0.000 2.225 203 G HA2 -0.300 3.661 3.960 0.001 0.000 0.264 203 G HA3 -0.300 3.661 3.960 0.001 0.000 0.264 203 G C 0.033 174.910 174.900 -0.038 0.000 1.060 203 G CA 0.515 45.582 45.100 -0.055 0.000 0.833 203 G HN 0.436 nan 8.290 nan 0.000 0.498 204 K N 0.019 120.405 120.400 -0.024 0.000 2.235 204 K HA 0.902 5.223 4.320 0.001 0.000 0.266 204 K C 0.565 177.157 176.600 -0.014 0.000 0.980 204 K CA 0.291 56.566 56.287 -0.021 0.000 0.849 204 K CB 1.163 33.654 32.500 -0.016 0.000 1.098 204 K HN 1.473 nan 8.250 nan 0.000 0.445 205 T N -0.838 113.705 114.554 -0.017 0.000 2.927 205 T HA 0.817 5.168 4.350 0.001 0.000 0.281 205 T C -0.095 174.596 174.700 -0.015 0.000 0.998 205 T CA -0.735 61.357 62.100 -0.013 0.000 1.019 205 T CB 0.449 69.309 68.868 -0.014 0.000 1.061 205 T HN 0.438 nan 8.240 nan 0.000 0.518 206 L N 1.053 122.269 121.223 -0.011 0.000 2.482 206 L HA 0.448 4.788 4.340 0.001 0.000 0.263 206 L C -0.385 176.480 176.870 -0.008 0.000 0.957 206 L CA -1.229 53.604 54.840 -0.011 0.000 0.836 206 L CB 2.436 44.490 42.059 -0.008 0.000 1.324 206 L HN 0.641 nan 8.230 nan 0.000 0.406 207 E N 2.404 122.598 120.200 -0.010 0.000 2.383 207 E HA 0.110 4.460 4.350 0.001 0.000 0.264 207 E C -1.730 174.868 176.600 -0.004 0.000 1.050 207 E CA -1.762 54.634 56.400 -0.007 0.000 0.896 207 E CB 0.852 30.547 29.700 -0.008 0.000 0.982 207 E HN 0.294 nan 8.360 nan 0.000 0.424 208 P HA -0.207 nan 4.420 nan 0.000 0.217 208 P C 0.807 178.108 177.300 0.001 0.000 1.158 208 P CA 1.578 64.678 63.100 0.000 0.000 0.887 208 P CB 0.304 32.004 31.700 0.000 0.000 0.792 209 E N -0.833 119.367 120.200 0.000 0.000 2.204 209 E HA -0.166 4.185 4.350 0.001 0.000 0.194 209 E C 1.921 178.523 176.600 0.002 0.000 0.989 209 E CA 0.809 57.210 56.400 0.001 0.000 0.824 209 E CB -0.274 29.426 29.700 0.000 0.000 0.756 209 E HN 0.440 nan 8.360 nan 0.000 0.477 210 E N 0.264 120.463 120.200 -0.000 0.000 2.072 210 E HA -0.168 4.182 4.350 0.001 0.000 0.190 210 E C 2.030 178.633 176.600 0.005 0.000 0.982 210 E CA 0.529 56.929 56.400 -0.000 0.000 0.803 210 E CB -0.013 29.683 29.700 -0.006 0.000 0.755 210 E HN 0.127 nan 8.360 nan 0.000 0.453 211 L N 1.800 123.025 121.223 0.004 0.000 2.056 211 L HA -0.164 4.177 4.340 0.001 0.000 0.207 211 L C 1.511 178.389 176.870 0.013 0.000 1.078 211 L CA 1.792 56.637 54.840 0.008 0.000 0.749 211 L CB -0.416 41.646 42.059 0.006 0.000 0.901 211 L HN 0.058 nan 8.230 nan 0.000 0.433 212 N N -0.854 117.853 118.700 0.012 0.000 2.069 212 N HA -0.233 4.507 4.740 0.001 0.000 0.191 212 N C 1.762 177.283 175.510 0.017 0.000 1.031 212 N CA 1.306 54.365 53.050 0.014 0.000 0.852 212 N CB -0.300 38.193 38.487 0.010 0.000 1.018 212 N HN 0.270 nan 8.380 nan 0.000 0.423 213 L N 1.536 122.767 121.223 0.014 0.000 2.046 213 L HA -0.048 4.293 4.340 0.001 0.000 0.208 213 L C 1.850 178.735 176.870 0.024 0.000 1.077 213 L CA 1.340 56.189 54.840 0.016 0.000 0.747 213 L CB -0.422 41.644 42.059 0.012 0.000 0.896 213 L HN 0.203 nan 8.230 nan 0.000 0.432 214 I N -1.100 119.485 120.570 0.025 0.000 2.179 214 I HA -0.342 3.829 4.170 0.001 0.000 0.242 214 I C 2.409 178.556 176.117 0.050 0.000 1.088 214 I CA 1.428 62.749 61.300 0.036 0.000 1.357 214 I CB -0.337 37.680 38.000 0.028 0.000 1.051 214 I HN 0.252 nan 8.210 nan 0.000 0.409 215 L N 0.405 121.654 121.223 0.044 0.000 2.079 215 L HA -0.279 4.061 4.340 0.001 0.000 0.210 215 L C 2.842 179.750 176.870 0.064 0.000 1.081 215 L CA 1.388 56.262 54.840 0.056 0.000 0.752 215 L CB -0.661 41.422 42.059 0.041 0.000 0.896 215 L HN 0.169 nan 8.230 nan 0.000 0.433 216 K N 0.208 120.635 120.400 0.045 0.000 1.973 216 K HA -0.119 4.201 4.320 0.001 0.000 0.210 216 K C 1.669 178.293 176.600 0.039 0.000 1.045 216 K CA 1.603 57.911 56.287 0.036 0.000 0.937 216 K CB -0.539 31.974 32.500 0.021 0.000 0.721 216 K HN 0.402 nan 8.250 nan 0.000 0.438 217 N N 0.881 119.603 118.700 0.037 0.000 2.609 217 N HA -0.040 4.701 4.740 0.001 0.000 0.190 217 N C 0.607 176.156 175.510 0.065 0.000 1.157 217 N CA 1.227 54.297 53.050 0.034 0.000 0.918 217 N CB 0.025 38.529 38.487 0.029 0.000 0.978 217 N HN 0.570 nan 8.380 nan 0.000 0.448 218 S N -1.483 114.286 115.700 0.115 0.000 2.751 218 S HA 0.234 4.705 4.470 0.001 0.000 0.247 218 S C 0.215 175.024 174.600 0.348 0.000 1.103 218 S CA -0.846 57.497 58.200 0.238 0.000 1.090 218 S CB -0.037 63.307 63.200 0.239 0.000 0.928 218 S HN 0.104 nan 8.310 nan 0.000 0.502 219 S N 0.299 116.100 115.700 0.169 0.000 2.690 219 S HA 0.621 5.092 4.470 0.001 0.000 0.291 219 S C 0.526 175.106 174.600 -0.034 0.000 1.138 219 S CA -0.743 57.561 58.200 0.174 0.000 1.013 219 S CB 0.465 63.724 63.200 0.098 0.000 1.053 219 S HN 0.221 nan 8.310 nan 0.000 0.539 220 F N 1.790 121.626 119.950 -0.192 0.000 2.202 220 F HA -0.081 4.447 4.527 0.001 0.000 0.301 220 F C 2.242 177.862 175.800 -0.299 0.000 1.082 220 F CA 1.718 59.446 58.000 -0.454 0.000 1.313 220 F CB -0.886 37.965 39.000 -0.249 0.000 1.024 220 F HN 0.742 nan 8.300 nan 0.000 0.495 221 Q N -0.271 119.355 119.800 -0.289 0.000 1.993 221 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 221 Q C 2.455 178.265 176.000 -0.317 0.000 0.984 221 Q CA 2.193 57.797 55.803 -0.330 0.000 0.837 221 Q CB -0.769 27.884 28.738 -0.143 0.000 0.902 221 Q HN 0.272 nan 8.270 nan 0.000 0.423 222 S N 0.268 115.841 115.700 -0.212 0.000 2.359 222 S HA -0.183 4.288 4.470 0.001 0.000 0.223 222 S C 1.889 176.348 174.600 -0.236 0.000 1.039 222 S CA 1.310 59.407 58.200 -0.171 0.000 1.042 222 S CB -0.212 62.933 63.200 -0.091 0.000 0.915 222 S HN 0.274 nan 8.310 nan 0.000 0.439 223 M N 1.337 120.732 119.600 -0.342 0.000 2.088 223 M HA -0.081 4.400 4.480 0.001 0.000 0.256 223 M C 0.626 176.723 176.300 -0.337 0.000 1.071 223 M CA 1.389 56.450 55.300 -0.399 0.000 1.097 223 M CB -1.377 30.777 32.600 -0.743 0.000 1.315 223 M HN 0.196 nan 8.290 nan 0.000 0.406 224 K N 2.114 122.241 120.400 -0.455 0.000 2.430 224 K HA 0.247 4.568 4.320 0.001 0.000 0.280 224 K C 0.380 176.834 176.600 -0.242 0.000 1.063 224 K CA 0.483 56.545 56.287 -0.374 0.000 1.071 224 K CB -0.102 32.077 32.500 -0.535 0.000 0.899 224 K HN 0.394 nan 8.250 nan 0.000 0.473 239 V N 2.110 122.062 119.914 0.062 0.000 2.408 239 V HA 0.087 4.208 4.120 0.001 0.000 0.267 239 V C 1.319 177.374 176.094 -0.065 0.000 1.047 239 V CA 0.012 62.300 62.300 -0.021 0.000 0.937 239 V CB 1.210 33.029 31.823 -0.006 0.000 0.999 239 V HN 0.145 nan 8.190 nan 0.000 0.472 240 V N 3.302 123.159 119.914 -0.096 0.000 2.392 240 V HA -0.133 3.987 4.120 0.001 0.000 0.249 240 V C 1.251 177.304 176.094 -0.068 0.000 1.059 240 V CA 2.277 64.517 62.300 -0.100 0.000 1.051 240 V CB -0.759 31.005 31.823 -0.100 0.000 0.658 240 V HN 1.054 nan 8.190 nan 0.000 0.455 241 D N -1.192 119.173 120.400 -0.058 0.000 2.421 241 D HA 0.483 5.124 4.640 0.001 0.000 0.254 241 D C 0.676 176.958 176.300 -0.031 0.000 1.238 241 D CA -0.561 53.415 54.000 -0.040 0.000 0.919 241 D CB 0.892 41.671 40.800 -0.036 0.000 1.152 241 D HN 0.080 nan 8.370 nan 0.000 0.552 242 K N 0.051 120.437 120.400 -0.022 0.000 2.189 242 K HA -0.162 4.159 4.320 0.001 0.000 0.207 242 K C 2.445 179.039 176.600 -0.010 0.000 1.046 242 K CA 1.919 58.199 56.287 -0.011 0.000 0.928 242 K CB -0.510 31.986 32.500 -0.007 0.000 0.720 242 K HN 0.598 nan 8.250 nan 0.000 0.458 243 T N 0.564 115.109 114.554 -0.015 0.000 2.555 243 T HA -0.269 4.082 4.350 0.001 0.000 0.264 243 T C 1.784 176.473 174.700 -0.018 0.000 1.083 243 T CA 2.030 64.121 62.100 -0.016 0.000 1.179 243 T CB -0.213 68.645 68.868 -0.017 0.000 0.863 243 T HN 0.372 nan 8.240 nan 0.000 0.412 244 Q N 0.835 120.622 119.800 -0.023 0.000 2.291 244 Q HA 0.280 4.621 4.340 0.001 0.000 0.206 244 Q C 1.597 177.585 176.000 -0.020 0.000 0.976 244 Q CA 0.728 56.515 55.803 -0.026 0.000 0.875 244 Q CB -1.156 27.566 28.738 -0.028 0.000 0.927 244 Q HN 0.761 nan 8.270 nan 0.000 0.450 252 G N 1.746 110.544 108.800 -0.005 0.000 2.662 252 G HA2 0.299 4.260 3.960 0.001 0.000 0.236 252 G HA3 0.299 4.260 3.960 0.001 0.000 0.236 252 G C -0.478 174.437 174.900 0.025 0.000 1.212 252 G CA 0.896 45.992 45.100 -0.006 0.000 0.968 252 G HN 1.629 nan 8.290 nan 0.000 0.576 253 D N -1.675 118.739 120.400 0.023 0.000 2.596 253 D HA 0.479 5.120 4.640 0.001 0.000 0.262 253 D C 1.375 177.735 176.300 0.101 0.000 1.210 253 D CA 0.266 54.277 54.000 0.018 0.000 0.873 253 D CB 0.004 40.729 40.800 -0.126 0.000 1.408 253 D HN 0.833 nan 8.370 nan 0.000 0.441 254 W N 1.440 122.753 121.300 0.021 0.000 2.350 254 W HA -0.104 4.556 4.660 0.001 0.000 0.289 254 W C 0.668 177.222 176.519 0.058 0.000 1.215 254 W CA 0.651 58.023 57.345 0.045 0.000 1.236 254 W CB -0.601 28.689 29.460 -0.283 0.000 1.130 254 W HN 0.306 nan 8.180 nan 0.000 0.541 255 K N 0.729 120.596 120.400 -0.890 0.000 2.280 255 K HA -0.126 4.194 4.320 0.001 0.000 0.202 255 K C 1.421 177.804 176.600 -0.362 0.000 1.047 255 K CA 1.251 57.008 56.287 -0.882 0.000 0.942 255 K CB -0.303 31.601 32.500 -0.994 0.000 0.739 255 K HN 0.128 nan 8.250 nan 0.000 0.457 256 N N 0.127 118.656 118.700 -0.285 0.000 2.461 256 N HA -0.045 4.695 4.740 0.001 0.000 0.188 256 N C 0.802 175.908 175.510 -0.673 0.000 1.134 256 N CA 0.759 53.556 53.050 -0.423 0.000 0.878 256 N CB 0.282 38.489 38.487 -0.468 0.000 0.972 256 N HN 0.412 nan 8.380 nan 0.000 0.456 257 H N -1.704 117.336 119.070 -0.051 0.000 2.824 257 H HA 0.157 4.714 4.556 0.001 0.000 0.238 257 H C -0.134 175.170 175.328 -0.041 0.000 0.931 257 H CA -0.266 55.636 56.048 -0.243 0.000 1.090 257 H CB 0.292 29.820 29.762 -0.389 0.000 1.433 257 H HN -0.013 nan 8.280 nan 0.000 0.437 258 F N 3.534 123.639 119.950 0.259 0.000 2.484 258 F HA 0.124 4.652 4.527 0.001 0.000 0.360 258 F C 1.482 177.371 175.800 0.150 0.000 1.101 258 F CA -0.427 57.802 58.000 0.382 0.000 1.251 258 F CB 0.694 40.021 39.000 0.545 0.000 1.132 258 F HN -0.039 nan 8.300 nan 0.000 0.570 259 T N -0.662 114.032 114.554 0.235 0.000 2.788 259 T HA 0.249 4.599 4.350 0.001 0.000 0.287 259 T C 1.239 176.040 174.700 0.169 0.000 1.007 259 T CA -0.874 61.296 62.100 0.117 0.000 1.005 259 T CB 0.933 69.826 68.868 0.042 0.000 1.012 259 T HN 0.302 nan 8.240 nan 0.000 0.530 260 V N 1.283 121.263 119.914 0.109 0.000 2.469 260 V HA -0.129 3.992 4.120 0.001 0.000 0.251 260 V C 2.994 179.176 176.094 0.146 0.000 1.064 260 V CA 2.178 64.553 62.300 0.125 0.000 1.066 260 V CB -1.652 30.214 31.823 0.072 0.000 0.667 260 V HN 1.066 nan 8.190 nan 0.000 0.461 261 A N -0.801 122.080 122.820 0.103 0.000 1.968 261 A HA -0.211 4.109 4.320 0.001 0.000 0.217 261 A C 2.185 179.842 177.584 0.123 0.000 1.169 261 A CA 1.434 53.526 52.037 0.092 0.000 0.638 261 A CB -0.333 18.692 19.000 0.042 0.000 0.812 261 A HN 0.612 nan 8.150 nan 0.000 0.446 262 Q N -0.545 119.310 119.800 0.093 0.000 2.172 262 Q HA -0.008 4.332 4.340 0.001 0.000 0.200 262 Q C 2.380 178.691 176.000 0.517 0.000 0.964 262 Q CA 1.085 56.931 55.803 0.072 0.000 0.855 262 Q CB -0.338 28.125 28.738 -0.459 0.000 0.918 262 Q HN 0.670 nan 8.270 nan 0.000 0.444 263 A N 1.648 124.791 122.820 0.538 0.000 1.877 263 A HA -0.231 4.089 4.320 0.001 0.000 0.216 263 A C 1.857 179.684 177.584 0.405 0.000 1.186 263 A CA 1.503 53.871 52.037 0.550 0.000 0.620 263 A CB -0.378 18.928 19.000 0.510 0.000 0.822 263 A HN 0.322 nan 8.150 nan 0.000 0.443 264 E N -0.182 120.197 120.200 0.298 0.000 2.072 264 E HA -0.174 4.176 4.350 0.001 0.000 0.191 264 E C 1.432 178.168 176.600 0.227 0.000 0.985 264 E CA 1.128 57.661 56.400 0.221 0.000 0.801 264 E CB -0.220 29.576 29.700 0.159 0.000 0.750 264 E HN 0.519 nan 8.360 nan 0.000 0.452 265 D N 0.247 120.805 120.400 0.263 0.000 2.144 265 D HA -0.127 4.514 4.640 0.001 0.000 0.200 265 D C 1.665 178.147 176.300 0.304 0.000 0.978 265 D CA 0.696 54.846 54.000 0.251 0.000 0.833 265 D CB -0.231 40.733 40.800 0.273 0.000 0.961 265 D HN 0.060 nan 8.370 nan 0.000 0.470 266 F N 1.965 122.109 119.950 0.324 0.000 2.102 266 F HA -0.168 4.359 4.527 0.001 0.000 0.298 266 F C 1.920 177.847 175.800 0.212 0.000 1.105 266 F CA 1.271 59.455 58.000 0.305 0.000 1.239 266 F CB 0.016 39.258 39.000 0.402 0.000 0.991 266 F HN -0.191 nan 8.300 nan 0.000 0.474 267 D N -0.003 120.565 120.400 0.281 0.000 2.103 267 D HA -0.234 4.406 4.640 0.001 0.000 0.190 267 D C 2.409 178.773 176.300 0.106 0.000 0.997 267 D CA 1.816 55.919 54.000 0.171 0.000 0.833 267 D CB -0.697 40.204 40.800 0.168 0.000 0.961 267 D HN 0.125 nan 8.370 nan 0.000 0.447 268 K N 0.550 121.004 120.400 0.090 0.000 2.089 268 K HA -0.180 4.140 4.320 0.001 0.000 0.210 268 K C 2.258 178.838 176.600 -0.032 0.000 1.048 268 K CA 0.918 57.232 56.287 0.044 0.000 0.926 268 K CB -0.944 31.586 32.500 0.050 0.000 0.714 268 K HN 0.179 nan 8.250 nan 0.000 0.448 269 L N -0.380 120.780 121.223 -0.104 0.000 2.027 269 L HA 0.146 4.487 4.340 0.001 0.000 0.206 269 L C 2.131 178.776 176.870 -0.375 0.000 1.074 269 L CA 2.129 56.807 54.840 -0.271 0.000 0.745 269 L CB -0.852 40.996 42.059 -0.351 0.000 0.898 269 L HN 0.425 nan 8.230 nan 0.000 0.433 270 F N 0.516 120.184 119.950 -0.471 0.000 2.126 270 F HA -0.271 4.257 4.527 0.001 0.000 0.299 270 F C 2.555 178.264 175.800 -0.152 0.000 1.096 270 F CA 2.627 60.446 58.000 -0.302 0.000 1.255 270 F CB -0.772 38.113 39.000 -0.191 0.000 0.997 270 F HN 0.288 nan 8.300 nan 0.000 0.479 271 Q N 0.419 120.289 119.800 0.118 0.000 2.119 271 Q HA -0.191 4.149 4.340 0.001 0.000 0.201 271 Q C 2.032 177.999 176.000 -0.056 0.000 0.972 271 Q CA 1.768 57.623 55.803 0.087 0.000 0.847 271 Q CB -1.094 27.716 28.738 0.120 0.000 0.903 271 Q HN 0.708 nan 8.270 nan 0.000 0.433 272 E N -0.151 119.978 120.200 -0.118 0.000 2.150 272 E HA -0.100 4.250 4.350 0.001 0.000 0.193 272 E C 2.082 178.564 176.600 -0.196 0.000 0.985 272 E CA 1.202 57.519 56.400 -0.138 0.000 0.814 272 E CB 0.057 29.668 29.700 -0.148 0.000 0.752 272 E HN 0.561 nan 8.360 nan 0.000 0.466 273 K N -0.391 119.815 120.400 -0.324 0.000 2.323 273 K HA 0.113 4.433 4.320 0.001 0.000 0.197 273 K C 1.268 177.781 176.600 -0.144 0.000 1.043 273 K CA 0.364 56.446 56.287 -0.341 0.000 0.997 273 K CB 0.429 32.542 32.500 -0.645 0.000 0.807 273 K HN 0.038 nan 8.250 nan 0.000 0.497 274 M N -0.208 119.254 119.600 -0.231 0.000 2.419 274 M HA 0.219 4.700 4.480 0.001 0.000 0.252 274 M C 1.565 177.880 176.300 0.025 0.000 1.143 274 M CA 0.021 55.248 55.300 -0.121 0.000 0.985 274 M CB -0.153 32.048 32.600 -0.665 0.000 1.489 274 M HN -0.012 nan 8.290 nan 0.000 0.484 275 A N 1.786 124.613 122.820 0.011 0.000 1.892 275 A HA -0.199 4.122 4.320 0.001 0.000 0.218 275 A C 1.531 179.159 177.584 0.073 0.000 1.188 275 A CA 2.303 54.367 52.037 0.045 0.000 0.631 275 A CB -0.858 18.148 19.000 0.011 0.000 0.822 275 A HN 0.584 nan 8.150 nan 0.000 0.447 276 D N -0.916 119.539 120.400 0.092 0.000 2.379 276 D HA 0.142 4.783 4.640 0.001 0.000 0.243 276 D C 0.220 176.566 176.300 0.078 0.000 1.088 276 D CA 0.300 54.352 54.000 0.087 0.000 0.925 276 D CB -0.467 40.396 40.800 0.105 0.000 0.888 276 D HN 0.409 nan 8.370 nan 0.000 0.529 277 L N -0.486 120.791 121.223 0.090 0.000 2.370 277 L HA 0.414 4.755 4.340 0.001 0.000 0.266 277 L C -2.453 174.461 176.870 0.073 0.000 1.002 277 L CA -2.574 52.303 54.840 0.061 0.000 0.818 277 L CB 2.461 44.571 42.059 0.086 0.000 1.325 277 L HN -0.357 nan 8.230 nan 0.000 0.418 278 P HA 0.074 nan 4.420 nan 0.000 0.264 278 P C 0.129 177.405 177.300 -0.039 0.000 1.229 278 P CA -0.214 62.864 63.100 -0.038 0.000 0.780 278 P CB 0.639 32.281 31.700 -0.098 0.000 0.808 279 R N 4.195 124.755 120.500 0.100 0.000 2.154 279 R HA -0.219 4.122 4.340 0.001 0.000 0.248 279 R C 1.077 177.407 176.300 0.050 0.000 1.155 279 R CA 1.794 58.035 56.100 0.235 0.000 0.979 279 R CB -0.602 29.824 30.300 0.210 0.000 0.869 279 R HN 0.477 nan 8.270 nan 0.000 0.452 280 E N -0.099 120.060 120.200 -0.068 0.000 2.533 280 E HA -0.100 4.251 4.350 0.001 0.000 0.201 280 E C 1.331 177.766 176.600 -0.274 0.000 1.097 280 E CA 0.233 56.554 56.400 -0.132 0.000 0.887 280 E CB -0.019 29.630 29.700 -0.085 0.000 0.855 280 E HN 0.419 nan 8.360 nan 0.000 0.540 281 L N -0.258 120.654 121.223 -0.519 0.000 2.162 281 L HA 0.022 4.362 4.340 0.001 0.000 0.205 281 L C 0.409 176.815 176.870 -0.773 0.000 1.086 281 L CA 0.398 54.818 54.840 -0.701 0.000 0.778 281 L CB 0.145 41.585 42.059 -1.032 0.000 0.928 281 L HN 0.115 nan 8.230 nan 0.000 0.446 282 F N 1.109 120.876 119.950 -0.306 0.000 2.377 282 F HA 0.220 4.748 4.527 0.001 0.000 0.360 282 F C -1.056 174.173 175.800 -0.951 0.000 1.147 282 F CA -2.137 55.338 58.000 -0.875 0.000 1.170 282 F CB -0.166 38.421 39.000 -0.689 0.000 1.339 282 F HN -0.100 nan 8.300 nan 0.000 0.552 283 P HA -0.197 nan 4.420 nan 0.000 0.217 283 P C 0.011 177.234 177.300 -0.128 0.000 1.148 283 P CA 1.102 64.043 63.100 -0.266 0.000 0.828 283 P CB -0.173 31.482 31.700 -0.075 0.000 0.783 284 W N 0.755 122.127 121.300 0.121 0.000 2.210 284 W HA 0.499 5.160 4.660 0.001 0.000 0.330 284 W C 0.679 177.211 176.519 0.022 0.000 1.334 284 W CA -0.652 56.727 57.345 0.057 0.000 1.227 284 W CB -1.026 28.435 29.460 0.001 0.000 1.178 284 W HN 0.012 nan 8.180 nan 0.000 0.560 285 E N 0.000 120.329 120.200 0.215 0.000 2.725 285 E HA 0.000 4.351 4.350 0.001 0.000 0.291 285 E CA 0.000 56.479 56.400 0.132 0.000 0.976 285 E CB 0.000 nan 29.700 nan 0.000 0.812 285 E HN 0.000 nan 8.360 nan 0.000 0.440