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 1z02_1_D DATA FIRST_RESID 16 DATA SEQUENCE ISDARANNAK TQSQYQPYKD AAWGFINHWY PALFTHELEE DQVQGIQICG DATA SEQUENCE VPIVLRRVNG KVFALKDQCL HRGVRLSEKP TCFTKSTISC WYHGFTFDLE DATA SEQUENCE TGKLVTIVAN PEDKLIGTTG VTTYPVHEVN GMIFVFVRED DFPDEDVPPL DATA SEQUENCE AHDLPFRFPE RSEQFPHPLW PSSPSVLDDN AVVHGMHRTG FGNWRIACEN DATA SEQUENCE GFDNAHILVH KDNTIVHAMD WVLPLGLLPT SDDCIAVVED DDGPKGMMQW DATA SEQUENCE LFTDKWAPVL ENQELGLKVE GLKGRHYRTS VVLPGVLMVE NWPEEHVVQY DATA SEQUENCE EWYVPITDDT HEYWEILVRV CPTDEDRKKF QYRYDHMYKP LCLHGFNDSD DATA SEQUENCE LYAREAMQNF YYDGTGWDDE QLVATDISPI TWRKLASRWN RGIAKPGRGV DATA SEQUENCE AGAVKDTSLI FKQTADGKRP GYKVEQI 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.132 176.117 0.025 0.000 1.063 16 I CA 0.000 61.318 61.300 0.030 0.000 1.566 16 I CB 0.000 38.020 38.000 0.034 0.000 1.214 17 S N 2.794 118.510 115.700 0.026 0.000 2.565 17 S HA 0.213 4.683 4.470 0.000 0.000 0.276 17 S C 0.700 175.315 174.600 0.026 0.000 1.326 17 S CA -0.118 58.095 58.200 0.023 0.000 1.045 17 S CB 0.923 64.135 63.200 0.021 0.000 0.918 17 S HN 0.546 nan 8.310 nan 0.000 0.505 18 D N 3.215 123.628 120.400 0.021 0.000 2.363 18 D HA 0.141 4.781 4.640 0.000 0.000 0.226 18 D C 1.531 177.845 176.300 0.024 0.000 1.020 18 D CA 0.788 54.801 54.000 0.022 0.000 0.892 18 D CB -0.147 40.663 40.800 0.017 0.000 0.900 18 D HN 0.560 nan 8.370 nan 0.000 0.531 19 A N 0.805 123.640 122.820 0.024 0.000 2.218 19 A HA -0.005 4.315 4.320 0.000 0.000 0.209 19 A C 1.124 178.728 177.584 0.033 0.000 1.168 19 A CA -0.213 51.840 52.037 0.025 0.000 0.804 19 A CB -0.341 18.672 19.000 0.021 0.000 0.834 19 A HN 0.232 nan 8.150 nan 0.000 0.482 20 R N -1.145 119.379 120.500 0.040 0.000 2.694 20 R HA 0.496 4.836 4.340 0.000 0.000 0.268 20 R C 0.871 177.207 176.300 0.060 0.000 1.061 20 R CA 0.353 56.484 56.100 0.053 0.000 1.133 20 R CB 0.527 30.863 30.300 0.061 0.000 1.020 20 R HN -0.024 nan 8.270 nan 0.000 0.475 21 A N 2.575 125.439 122.820 0.073 0.000 2.014 21 A HA -0.166 4.154 4.320 0.000 0.000 0.218 21 A C 0.823 178.470 177.584 0.104 0.000 1.163 21 A CA 1.125 53.211 52.037 0.082 0.000 0.652 21 A CB -0.838 18.215 19.000 0.088 0.000 0.808 21 A HN 0.960 nan 8.150 nan 0.000 0.449 22 N N 1.253 120.028 118.700 0.125 0.000 3.298 22 N HA 0.090 4.830 4.740 0.000 0.000 0.292 22 N C -0.195 175.372 175.510 0.094 0.000 1.271 22 N CA -0.360 52.784 53.050 0.157 0.000 1.184 22 N CB -0.259 38.373 38.487 0.243 0.000 1.452 22 N HN 0.660 nan 8.380 nan 0.000 0.534 23 N N 0.035 118.770 118.700 0.060 0.000 2.317 23 N HA 0.079 4.819 4.740 0.000 0.000 0.245 23 N C 1.044 176.553 175.510 -0.002 0.000 1.294 23 N CA -0.469 52.599 53.050 0.030 0.000 0.924 23 N CB 0.672 39.174 38.487 0.024 0.000 1.186 23 N HN 0.232 nan 8.380 nan 0.000 0.495 24 A N 0.519 123.333 122.820 -0.010 0.000 1.917 24 A HA -0.241 4.079 4.320 0.000 0.000 0.219 24 A C 2.226 179.773 177.584 -0.061 0.000 1.182 24 A CA 1.425 53.441 52.037 -0.034 0.000 0.633 24 A CB -0.691 18.296 19.000 -0.021 0.000 0.819 24 A HN 0.727 nan 8.150 nan 0.000 0.448 25 K N -0.385 119.991 120.400 -0.041 0.000 2.032 25 K HA -0.122 4.198 4.320 0.000 0.000 0.209 25 K C 2.075 178.629 176.600 -0.077 0.000 1.048 25 K CA 2.235 58.494 56.287 -0.046 0.000 0.927 25 K CB -1.152 31.336 32.500 -0.020 0.000 0.712 25 K HN 0.485 nan 8.250 nan 0.000 0.441 26 T N 1.894 116.410 114.554 -0.063 0.000 2.720 26 T HA -0.140 4.210 4.350 0.000 0.000 0.268 26 T C 1.926 176.423 174.700 -0.339 0.000 1.037 26 T CA 1.495 63.550 62.100 -0.075 0.000 1.144 26 T CB -0.102 68.790 68.868 0.039 0.000 0.864 26 T HN 0.405 nan 8.240 nan 0.000 0.444 27 Q N 1.069 120.622 119.800 -0.412 0.000 2.170 27 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 27 Q C 2.659 178.263 176.000 -0.659 0.000 0.976 27 Q CA 1.543 56.850 55.803 -0.828 0.000 0.858 27 Q CB -0.318 28.224 28.738 -0.326 0.000 0.907 27 Q HN 0.658 nan 8.270 nan 0.000 0.433 28 S N 0.277 115.782 115.700 -0.325 0.000 2.474 28 S HA -0.132 4.338 4.470 0.000 0.000 0.235 28 S C 1.629 176.125 174.600 -0.174 0.000 0.997 28 S CA 0.693 58.776 58.200 -0.194 0.000 0.949 28 S CB -0.026 63.107 63.200 -0.110 0.000 0.766 28 S HN 0.344 nan 8.310 nan 0.000 0.517 29 Q N 0.112 119.779 119.800 -0.222 0.000 2.451 29 Q HA 0.080 4.420 4.340 0.000 0.000 0.206 29 Q C -0.206 175.798 176.000 0.006 0.000 0.947 29 Q CA 0.481 56.230 55.803 -0.089 0.000 0.937 29 Q CB 0.025 28.746 28.738 -0.029 0.000 1.025 29 Q HN 1.056 nan 8.270 nan 0.000 0.511 30 Y N -2.978 117.323 120.300 0.002 0.000 2.658 30 Y HA 0.415 4.965 4.550 0.000 0.000 0.273 30 Y C 1.032 176.955 175.900 0.038 0.000 0.992 30 Y CA -0.777 57.325 58.100 0.002 0.000 1.105 30 Y CB -0.441 37.987 38.460 -0.054 0.000 1.188 30 Y HN -0.185 nan 8.280 nan 0.000 0.616 31 Q N 2.230 122.083 119.800 0.088 0.000 2.083 31 Q HA 0.086 4.426 4.340 0.000 0.000 0.198 31 Q C -1.030 175.023 176.000 0.087 0.000 0.969 31 Q CA 1.649 57.488 55.803 0.060 0.000 0.838 31 Q CB -0.870 27.870 28.738 0.002 0.000 0.900 31 Q HN 0.370 nan 8.270 nan 0.000 0.436 32 P HA -0.165 nan 4.420 nan 0.000 0.215 32 P C 0.605 178.025 177.300 0.199 0.000 1.153 32 P CA 1.160 64.349 63.100 0.149 0.000 0.853 32 P CB -0.270 31.526 31.700 0.160 0.000 0.788 33 Y N 1.111 121.471 120.300 0.101 0.000 2.224 33 Y HA -0.206 4.344 4.550 0.000 0.000 0.289 33 Y C 1.950 177.677 175.900 -0.287 0.000 1.146 33 Y CA 1.718 59.828 58.100 0.016 0.000 1.182 33 Y CB -0.364 38.071 38.460 -0.041 0.000 0.983 33 Y HN -0.162 nan 8.280 nan 0.000 0.524 34 K N -0.383 119.943 120.400 -0.125 0.000 2.147 34 K HA -0.151 4.169 4.320 0.000 0.000 0.205 34 K C 1.037 177.384 176.600 -0.423 0.000 1.049 34 K CA 1.423 57.426 56.287 -0.473 0.000 0.936 34 K CB -0.083 32.305 32.500 -0.186 0.000 0.722 34 K HN 0.346 nan 8.250 nan 0.000 0.446 35 D N 0.156 120.436 120.400 -0.200 0.000 2.349 35 D HA 0.001 4.641 4.640 0.000 0.000 0.215 35 D C 0.468 176.701 176.300 -0.111 0.000 1.016 35 D CA 0.330 54.259 54.000 -0.117 0.000 0.870 35 D CB 0.356 41.143 40.800 -0.021 0.000 0.917 35 D HN 0.092 nan 8.370 nan 0.000 0.524 36 A N 0.408 123.088 122.820 -0.232 0.000 2.988 36 A HA 0.530 4.850 4.320 0.000 0.000 0.288 36 A C 1.806 179.302 177.584 -0.147 0.000 1.385 36 A CA 0.189 52.075 52.037 -0.251 0.000 1.001 36 A CB -0.298 18.307 19.000 -0.658 0.000 1.071 36 A HN 0.087 nan 8.150 nan 0.000 0.608 37 A N -0.346 122.421 122.820 -0.088 0.000 1.908 37 A HA -0.151 4.169 4.320 0.000 0.000 0.218 37 A C 1.547 179.162 177.584 0.053 0.000 1.181 37 A CA 1.331 53.334 52.037 -0.057 0.000 0.627 37 A CB -0.631 18.324 19.000 -0.076 0.000 0.818 37 A HN 0.798 nan 8.150 nan 0.000 0.445 38 W N -0.766 120.565 121.300 0.050 0.000 2.937 38 W HA 0.393 5.053 4.660 0.000 0.000 0.245 38 W C 1.264 177.727 176.519 -0.093 0.000 1.306 38 W CA 1.270 58.626 57.345 0.019 0.000 1.470 38 W CB -0.212 29.239 29.460 -0.015 0.000 1.132 38 W HN 0.703 nan 8.180 nan 0.000 0.675 39 G N -0.656 108.166 108.800 0.037 0.000 2.555 39 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 39 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 39 G C -1.115 173.628 174.900 -0.262 0.000 1.275 39 G CA -1.414 43.459 45.100 -0.379 0.000 0.871 39 G HN -0.073 nan 8.290 nan 0.000 0.603 40 F N 0.339 120.243 119.950 -0.076 0.000 2.411 40 F HA 0.610 5.137 4.527 0.000 0.000 0.355 40 F C 1.191 177.077 175.800 0.142 0.000 1.117 40 F CA -0.645 57.397 58.000 0.071 0.000 1.139 40 F CB 1.327 40.338 39.000 0.018 0.000 1.120 40 F HN 0.545 nan 8.300 nan 0.000 0.493 41 I N 3.570 124.309 120.570 0.283 0.000 2.783 41 I HA 0.289 4.459 4.170 0.000 0.000 0.312 41 I C -0.037 176.047 176.117 -0.054 0.000 0.988 41 I CA -0.396 60.958 61.300 0.091 0.000 1.182 41 I CB 0.995 38.997 38.000 0.003 0.000 1.368 41 I HN 0.822 nan 8.210 nan 0.000 0.511 42 N N 2.130 120.565 118.700 -0.440 0.000 2.862 42 N HA -0.180 4.560 4.740 0.000 0.000 0.246 42 N C -1.304 173.554 175.510 -1.088 0.000 1.111 42 N CA 0.238 52.690 53.050 -0.996 0.000 0.688 42 N CB -1.329 36.684 38.487 -0.790 0.000 1.018 42 N HN 0.578 nan 8.380 nan 0.000 0.556 43 H N -1.805 116.725 119.070 -0.900 0.000 2.980 43 H HA 0.451 5.007 4.556 0.000 0.000 0.367 43 H C -0.967 174.042 175.328 -0.531 0.000 1.206 43 H CA -0.475 55.284 56.048 -0.482 0.000 1.126 43 H CB 0.783 30.351 29.762 -0.324 0.000 1.838 43 H HN 0.137 nan 8.280 nan 0.000 0.552 44 W N 1.976 123.266 121.300 -0.015 0.000 2.316 44 W HA 0.388 5.048 4.660 0.000 0.000 0.311 44 W C -0.864 175.517 176.519 -0.229 0.000 1.217 44 W CA 0.023 57.381 57.345 0.021 0.000 1.199 44 W CB 0.393 29.878 29.460 0.043 0.000 1.202 44 W HN 0.383 nan 8.180 nan 0.000 0.528 45 Y N 3.298 123.721 120.300 0.205 0.000 2.553 45 Y HA 0.385 4.935 4.550 0.000 0.000 0.347 45 Y C -1.944 173.776 175.900 -0.299 0.000 1.019 45 Y CA -2.980 55.075 58.100 -0.074 0.000 1.032 45 Y CB 1.979 40.336 38.460 -0.172 0.000 1.284 45 Y HN 0.140 nan 8.280 nan 0.000 0.466 46 P HA 0.180 nan 4.420 nan 0.000 0.276 46 P C -0.520 176.184 177.300 -0.993 0.000 1.230 46 P CA 0.253 62.413 63.100 -1.567 0.000 0.776 46 P CB 1.948 31.835 31.700 -3.020 0.000 0.888 47 A N 4.621 127.092 122.820 -0.582 0.000 1.969 47 A HA 0.358 4.678 4.320 0.000 0.000 0.205 47 A C 0.727 178.355 177.584 0.074 0.000 1.364 47 A CA 0.853 52.811 52.037 -0.132 0.000 0.756 47 A CB -0.045 18.906 19.000 -0.082 0.000 0.988 47 A HN 0.524 nan 8.150 nan 0.000 0.490 48 L N -2.147 119.064 121.223 -0.020 0.000 2.568 48 L HA 0.470 4.810 4.340 0.000 0.000 0.257 48 L C -1.386 175.459 176.870 -0.041 0.000 1.024 48 L CA -0.838 54.040 54.840 0.064 0.000 0.854 48 L CB 2.010 44.094 42.059 0.042 0.000 1.460 48 L HN 0.285 nan 8.230 nan 0.000 0.409 49 F N -0.176 119.780 119.950 0.011 0.000 2.389 49 F HA 0.157 4.684 4.527 0.000 0.000 0.337 49 F C 1.694 177.338 175.800 -0.260 0.000 1.112 49 F CA 0.008 57.890 58.000 -0.197 0.000 1.192 49 F CB 1.602 40.252 39.000 -0.583 0.000 1.185 49 F HN 0.541 nan 8.300 nan 0.000 0.552 50 T N 0.255 114.839 114.554 0.050 0.000 2.685 50 T HA -0.313 4.037 4.350 0.000 0.000 0.268 50 T C 1.705 176.434 174.700 0.048 0.000 1.034 50 T CA 2.319 64.443 62.100 0.041 0.000 1.149 50 T CB -0.646 68.267 68.868 0.074 0.000 0.860 50 T HN 0.712 nan 8.240 nan 0.000 0.449 51 H N 0.899 120.046 119.070 0.128 0.000 2.561 51 H HA 0.146 4.702 4.556 0.000 0.000 0.278 51 H C 1.594 176.976 175.328 0.091 0.000 1.014 51 H CA 0.973 57.069 56.048 0.080 0.000 1.211 51 H CB -0.490 29.290 29.762 0.030 0.000 1.365 51 H HN 0.428 nan 8.280 nan 0.000 0.594 52 E N -0.215 119.994 120.200 0.015 0.000 2.489 52 E HA 0.141 4.491 4.350 0.000 0.000 0.193 52 E C -0.526 176.122 176.600 0.080 0.000 1.057 52 E CA -0.036 56.424 56.400 0.100 0.000 0.866 52 E CB 0.479 30.224 29.700 0.075 0.000 0.916 52 E HN 0.260 nan 8.360 nan 0.000 0.500 53 L N 1.562 122.827 121.223 0.069 0.000 2.573 53 L HA 0.230 4.570 4.340 0.000 0.000 0.260 53 L C -0.755 176.155 176.870 0.066 0.000 0.997 53 L CA -0.169 54.707 54.840 0.061 0.000 0.890 53 L CB 1.274 43.364 42.059 0.050 0.000 1.179 53 L HN -0.174 nan 8.230 nan 0.000 0.439 54 E N 1.038 121.278 120.200 0.066 0.000 2.330 54 E HA 0.275 4.625 4.350 0.000 0.000 0.256 54 E C -0.647 175.987 176.600 0.058 0.000 1.146 54 E CA -0.913 55.525 56.400 0.063 0.000 0.945 54 E CB 0.834 30.569 29.700 0.058 0.000 1.182 54 E HN 0.430 nan 8.360 nan 0.000 0.480 55 E N 1.088 121.321 120.200 0.055 0.000 2.558 55 E HA -0.136 4.214 4.350 0.000 0.000 0.255 55 E C -0.707 175.923 176.600 0.051 0.000 0.968 55 E CA 0.600 57.034 56.400 0.056 0.000 0.939 55 E CB -0.058 29.673 29.700 0.051 0.000 0.921 55 E HN 0.441 nan 8.360 nan 0.000 0.477 56 D N 1.767 122.202 120.400 0.057 0.000 3.028 56 D HA -0.221 4.419 4.640 0.000 0.000 0.207 56 D C -0.576 175.746 176.300 0.037 0.000 1.100 56 D CA 1.105 55.132 54.000 0.045 0.000 0.995 56 D CB -0.906 39.913 40.800 0.031 0.000 1.108 56 D HN 0.686 nan 8.370 nan 0.000 0.421 57 Q N 0.233 120.059 119.800 0.044 0.000 2.259 57 Q HA 0.475 4.815 4.340 0.000 0.000 0.249 57 Q C -0.672 175.353 176.000 0.042 0.000 0.914 57 Q CA -0.392 55.432 55.803 0.036 0.000 0.904 57 Q CB 1.470 30.232 28.738 0.040 0.000 1.213 57 Q HN 0.006 nan 8.270 nan 0.000 0.428 58 V N 3.197 123.128 119.914 0.028 0.000 2.604 58 V HA 0.416 4.536 4.120 0.000 0.000 0.305 58 V C -0.872 175.232 176.094 0.015 0.000 1.043 58 V CA -0.674 61.645 62.300 0.032 0.000 0.888 58 V CB 1.787 33.627 31.823 0.029 0.000 0.995 58 V HN 0.791 nan 8.190 nan 0.000 0.429 59 Q N 2.192 122.000 119.800 0.013 0.000 2.309 59 Q HA 0.688 5.028 4.340 0.000 0.000 0.273 59 Q C -0.540 175.437 176.000 -0.038 0.000 1.040 59 Q CA -0.118 55.676 55.803 -0.015 0.000 0.834 59 Q CB 2.247 30.977 28.738 -0.013 0.000 1.345 59 Q HN 0.948 nan 8.270 nan 0.000 0.414 60 G N 3.521 112.282 108.800 -0.066 0.000 2.356 60 G HA2 0.700 4.660 3.960 0.000 0.000 0.322 60 G HA3 0.700 4.660 3.960 0.000 0.000 0.322 60 G C -0.537 174.242 174.900 -0.203 0.000 1.125 60 G CA -0.467 44.578 45.100 -0.092 0.000 0.885 60 G HN 0.777 nan 8.290 nan 0.000 0.467 61 I N -1.696 118.720 120.570 -0.256 0.000 3.516 61 I HA 0.812 4.983 4.170 0.000 0.000 0.307 61 I C -1.175 174.766 176.117 -0.293 0.000 1.157 61 I CA -1.378 59.634 61.300 -0.480 0.000 0.983 61 I CB 2.479 40.101 38.000 -0.630 0.000 1.351 61 I HN 0.459 nan 8.210 nan 0.000 0.484 62 Q N 1.366 121.017 119.800 -0.249 0.000 2.281 62 Q HA 0.650 4.990 4.340 0.000 0.000 0.263 62 Q C -2.198 173.813 176.000 0.019 0.000 0.989 62 Q CA -0.495 55.262 55.803 -0.077 0.000 0.852 62 Q CB 2.775 31.502 28.738 -0.018 0.000 1.337 62 Q HN 0.719 nan 8.270 nan 0.000 0.418 63 I N 2.528 123.043 120.570 -0.091 0.000 2.569 63 I HA 0.301 4.471 4.170 0.000 0.000 0.290 63 I C -0.097 175.891 176.117 -0.215 0.000 1.088 63 I CA -0.843 60.344 61.300 -0.188 0.000 1.047 63 I CB 2.103 39.920 38.000 -0.305 0.000 1.237 63 I HN 0.915 nan 8.210 nan 0.000 0.421 64 C N 4.944 124.115 119.300 -0.217 0.000 4.356 64 C HA -0.159 4.301 4.460 0.000 0.000 0.296 64 C C 1.577 176.631 174.990 0.106 0.000 1.424 64 C CA 0.722 59.684 59.018 -0.094 0.000 2.000 64 C CB -2.501 25.134 27.740 -0.176 0.000 1.262 64 C HN 1.355 nan 8.230 nan 0.000 0.789 65 G N -1.911 107.008 108.800 0.198 0.000 2.184 65 G HA2 -0.206 3.754 3.960 0.000 0.000 0.264 65 G HA3 -0.206 3.754 3.960 0.000 0.000 0.264 65 G C -0.019 174.912 174.900 0.053 0.000 0.975 65 G CA 0.327 45.593 45.100 0.277 0.000 0.642 65 G HN 1.352 nan 8.290 nan 0.000 0.536 66 V N 2.118 122.010 119.914 -0.036 0.000 2.432 66 V HA 0.471 4.591 4.120 0.000 0.000 0.275 66 V C -1.856 174.167 176.094 -0.118 0.000 1.043 66 V CA -1.611 60.630 62.300 -0.098 0.000 0.925 66 V CB 1.645 33.354 31.823 -0.189 0.000 0.985 66 V HN 0.109 nan 8.190 nan 0.000 0.466 67 P HA 0.452 nan 4.420 nan 0.000 0.282 67 P C -0.755 176.487 177.300 -0.097 0.000 1.274 67 P CA 0.034 63.093 63.100 -0.070 0.000 0.770 67 P CB 0.495 32.179 31.700 -0.025 0.000 0.867 68 I N 3.012 123.503 120.570 -0.131 0.000 2.545 68 I HA 0.455 4.625 4.170 0.000 0.000 0.292 68 I C -0.417 175.666 176.117 -0.057 0.000 1.040 68 I CA -1.156 60.072 61.300 -0.120 0.000 1.068 68 I CB 2.570 40.419 38.000 -0.250 0.000 1.251 68 I HN 0.054 nan 8.210 nan 0.000 0.424 69 V N 7.421 127.344 119.914 0.016 0.000 2.495 69 V HA 0.613 4.734 4.120 0.000 0.000 0.298 69 V C -1.061 175.075 176.094 0.070 0.000 1.031 69 V CA -0.350 61.969 62.300 0.031 0.000 0.871 69 V CB 1.819 33.675 31.823 0.055 0.000 0.988 69 V HN 0.515 nan 8.190 nan 0.000 0.432 70 L N 6.615 127.872 121.223 0.058 0.000 2.333 70 L HA 0.769 5.109 4.340 0.000 0.000 0.269 70 L C -0.119 176.813 176.870 0.103 0.000 1.010 70 L CA -0.380 54.516 54.840 0.093 0.000 0.818 70 L CB 1.816 43.914 42.059 0.065 0.000 1.306 70 L HN 0.704 nan 8.230 nan 0.000 0.430 71 R N 1.397 121.988 120.500 0.153 0.000 2.584 71 R HA 0.510 4.850 4.340 0.000 0.000 0.276 71 R C -1.363 175.059 176.300 0.204 0.000 1.046 71 R CA -0.796 55.393 56.100 0.150 0.000 0.906 71 R CB 1.842 32.224 30.300 0.136 0.000 1.215 71 R HN 0.707 nan 8.270 nan 0.000 0.449 72 R N 3.665 124.256 120.500 0.151 0.000 2.294 72 R HA 0.481 4.821 4.340 0.000 0.000 0.319 72 R C -1.493 174.906 176.300 0.166 0.000 0.984 72 R CA -0.433 55.761 56.100 0.157 0.000 0.861 72 R CB 1.446 31.804 30.300 0.098 0.000 1.104 72 R HN 0.315 nan 8.270 nan 0.000 0.451 73 V N 5.468 125.521 119.914 0.232 0.000 2.577 73 V HA 0.221 4.341 4.120 0.000 0.000 0.303 73 V C -0.373 175.830 176.094 0.183 0.000 1.042 73 V CA -1.015 61.397 62.300 0.186 0.000 0.872 73 V CB 1.745 33.670 31.823 0.170 0.000 0.998 73 V HN 1.009 nan 8.190 nan 0.000 0.423 74 N N 3.827 122.597 118.700 0.117 0.000 2.735 74 N HA -0.226 4.514 4.740 0.000 0.000 0.248 74 N C 1.228 176.790 175.510 0.087 0.000 1.083 74 N CA 1.559 54.666 53.050 0.096 0.000 0.703 74 N CB -1.047 37.502 38.487 0.102 0.000 1.005 74 N HN 1.600 nan 8.380 nan 0.000 0.550 75 G N -0.816 108.032 108.800 0.080 0.000 2.267 75 G HA2 -0.391 3.569 3.960 0.000 0.000 0.257 75 G HA3 -0.391 3.569 3.960 0.000 0.000 0.257 75 G C 0.065 174.990 174.900 0.042 0.000 0.998 75 G CA 1.017 46.151 45.100 0.058 0.000 0.620 75 G HN 0.662 nan 8.290 nan 0.000 0.529 76 K N 0.711 121.145 120.400 0.057 0.000 2.183 76 K HA 0.597 4.917 4.320 0.000 0.000 0.274 76 K C 0.046 176.606 176.600 -0.067 0.000 1.009 76 K CA -0.637 55.620 56.287 -0.050 0.000 0.888 76 K CB 1.338 33.774 32.500 -0.107 0.000 1.078 76 K HN 0.022 nan 8.250 nan 0.000 0.459 77 V N 5.518 125.331 119.914 -0.169 0.000 2.465 77 V HA 0.378 4.498 4.120 0.000 0.000 0.279 77 V C -0.611 175.324 176.094 -0.265 0.000 1.045 77 V CA -0.449 61.805 62.300 -0.076 0.000 0.938 77 V CB 0.505 32.322 31.823 -0.010 0.000 0.986 77 V HN 0.584 nan 8.190 nan 0.000 0.467 78 F N 2.306 122.301 119.950 0.076 0.000 2.546 78 F HA 0.820 5.347 4.527 0.000 0.000 0.320 78 F C 0.322 176.180 175.800 0.096 0.000 1.076 78 F CA -0.657 57.395 58.000 0.086 0.000 0.928 78 F CB 2.029 41.075 39.000 0.076 0.000 1.189 78 F HN 0.535 nan 8.300 nan 0.000 0.465 79 A N 3.143 126.139 122.820 0.294 0.000 2.374 79 A HA 0.902 5.222 4.320 0.000 0.000 0.305 79 A C -1.661 176.101 177.584 0.298 0.000 1.053 79 A CA -0.475 51.717 52.037 0.258 0.000 0.726 79 A CB 1.037 20.182 19.000 0.242 0.000 1.229 79 A HN 0.612 nan 8.150 nan 0.000 0.431 80 L N 0.479 121.864 121.223 0.270 0.000 2.341 80 L HA 0.556 4.896 4.340 0.000 0.000 0.254 80 L C 0.216 177.264 176.870 0.297 0.000 1.040 80 L CA -0.616 54.351 54.840 0.211 0.000 0.837 80 L CB 1.604 43.708 42.059 0.074 0.000 1.425 80 L HN 0.753 nan 8.230 nan 0.000 0.414 81 K N 0.722 121.275 120.400 0.255 0.000 2.379 81 K HA 0.049 4.369 4.320 0.000 0.000 0.284 81 K C -0.487 176.136 176.600 0.038 0.000 1.044 81 K CA -0.189 56.235 56.287 0.228 0.000 0.974 81 K CB 0.406 32.999 32.500 0.156 0.000 0.962 81 K HN 0.503 nan 8.250 nan 0.000 0.474 82 D N 4.532 124.949 120.400 0.027 0.000 2.671 82 D HA -0.007 4.633 4.640 0.000 0.000 0.228 82 D C -1.038 175.261 176.300 -0.000 0.000 1.102 82 D CA 0.507 54.513 54.000 0.010 0.000 1.044 82 D CB -0.110 40.695 40.800 0.007 0.000 1.113 82 D HN 0.485 nan 8.370 nan 0.000 0.480 83 Q N 2.083 121.859 119.800 -0.039 0.000 2.371 83 Q HA 0.167 4.507 4.340 0.000 0.000 0.244 83 Q C -1.420 174.527 176.000 -0.089 0.000 0.882 83 Q CA -0.714 55.064 55.803 -0.042 0.000 0.866 83 Q CB 0.884 29.603 28.738 -0.033 0.000 1.399 83 Q HN 0.313 nan 8.270 nan 0.000 0.432 84 C N 5.278 124.550 119.300 -0.045 0.000 2.653 84 C HA 0.193 4.653 4.460 0.000 0.000 0.421 84 C C 1.976 176.961 174.990 -0.008 0.000 1.334 84 C CA -0.316 58.706 59.018 0.007 0.000 1.885 84 C CB -0.663 27.099 27.740 0.036 0.000 2.645 84 C HN 0.945 nan 8.230 nan 0.000 0.601 85 L N 4.131 125.407 121.223 0.088 0.000 2.552 85 L HA 0.061 4.401 4.340 0.000 0.000 0.227 85 L C 2.143 179.013 176.870 -0.001 0.000 1.146 85 L CA 1.062 55.947 54.840 0.076 0.000 0.858 85 L CB -1.076 41.097 42.059 0.189 0.000 0.969 85 L HN 0.917 nan 8.230 nan 0.000 0.451 86 H N 2.175 121.007 119.070 -0.397 0.000 2.260 86 H HA 0.037 4.593 4.556 0.000 0.000 0.304 86 H C 0.913 176.057 175.328 -0.306 0.000 1.059 86 H CA 1.339 56.994 56.048 -0.655 0.000 1.305 86 H CB 0.389 29.271 29.762 -1.467 0.000 1.388 86 H HN 0.312 nan 8.280 nan 0.000 0.496 87 R N -0.651 119.612 120.500 -0.394 0.000 2.642 87 R HA 0.158 4.498 4.340 0.000 0.000 0.435 87 R C 0.456 176.671 176.300 -0.142 0.000 1.046 87 R CA 0.398 56.309 56.100 -0.316 0.000 1.103 87 R CB 1.404 31.466 30.300 -0.397 0.000 1.425 87 R HN 0.619 nan 8.270 nan 0.000 0.586 88 G N 1.230 109.966 108.800 -0.106 0.000 2.179 88 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 88 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 88 G C 0.356 175.231 174.900 -0.042 0.000 1.010 88 G CA 0.341 45.405 45.100 -0.059 0.000 0.736 88 G HN 0.178 nan 8.290 nan 0.000 0.513 89 V N 0.208 120.082 119.914 -0.067 0.000 2.811 89 V HA 0.243 4.363 4.120 0.000 0.000 0.302 89 V C 1.414 177.514 176.094 0.010 0.000 1.063 89 V CA -0.137 62.118 62.300 -0.074 0.000 1.088 89 V CB 1.168 32.815 31.823 -0.294 0.000 0.982 89 V HN 0.408 nan 8.190 nan 0.000 0.485 90 R N 3.166 123.741 120.500 0.124 0.000 2.248 90 R HA 0.272 4.612 4.340 0.000 0.000 0.328 90 R C 1.010 177.501 176.300 0.318 0.000 1.067 90 R CA -0.301 55.899 56.100 0.166 0.000 0.924 90 R CB 0.436 30.827 30.300 0.151 0.000 1.013 90 R HN 0.634 nan 8.270 nan 0.000 0.454 91 L N 1.749 123.108 121.223 0.227 0.000 2.127 91 L HA -0.214 4.126 4.340 0.000 0.000 0.211 91 L C 2.252 179.313 176.870 0.320 0.000 1.089 91 L CA 1.476 56.504 54.840 0.313 0.000 0.757 91 L CB -0.418 41.762 42.059 0.202 0.000 0.899 91 L HN 0.656 nan 8.230 nan 0.000 0.434 92 S N -1.166 114.646 115.700 0.188 0.000 2.522 92 S HA -0.106 4.364 4.470 0.000 0.000 0.227 92 S C 1.589 176.203 174.600 0.023 0.000 0.986 92 S CA 0.431 58.684 58.200 0.088 0.000 0.929 92 S CB -0.194 63.027 63.200 0.035 0.000 0.769 92 S HN 0.463 nan 8.310 nan 0.000 0.529 93 E N 1.153 121.391 120.200 0.064 0.000 2.204 93 E HA 0.003 4.353 4.350 0.000 0.000 0.194 93 E C 0.762 177.088 176.600 -0.458 0.000 0.989 93 E CA 0.766 57.084 56.400 -0.138 0.000 0.824 93 E CB 0.054 29.737 29.700 -0.028 0.000 0.756 93 E HN 0.516 nan 8.360 nan 0.000 0.477 94 K N 0.675 120.700 120.400 -0.625 0.000 2.950 94 K HA 0.202 4.522 4.320 0.000 0.000 0.199 94 K C -2.883 173.575 176.600 -0.237 0.000 1.144 94 K CA -1.905 53.993 56.287 -0.648 0.000 0.983 94 K CB 1.278 33.033 32.500 -1.242 0.000 1.187 94 K HN -0.242 nan 8.250 nan 0.000 0.595 95 P HA -0.081 nan 4.420 nan 0.000 0.253 95 P C -1.186 176.090 177.300 -0.041 0.000 1.159 95 P CA 0.611 63.695 63.100 -0.026 0.000 0.779 95 P CB 0.541 32.219 31.700 -0.037 0.000 0.745 96 T N 4.095 118.643 114.554 -0.010 0.000 2.930 96 T HA 0.384 4.734 4.350 0.000 0.000 0.313 96 T C -0.721 173.840 174.700 -0.231 0.000 1.019 96 T CA -0.211 61.806 62.100 -0.138 0.000 1.004 96 T CB 0.291 69.136 68.868 -0.037 0.000 0.987 96 T HN 0.273 nan 8.240 nan 0.000 0.456 97 C N 2.565 121.662 119.300 -0.337 0.000 2.498 97 C HA 0.552 5.012 4.460 0.000 0.000 0.316 97 C C 0.802 175.566 174.990 -0.377 0.000 1.209 97 C CA -0.770 58.095 59.018 -0.255 0.000 1.518 97 C CB 0.274 27.964 27.740 -0.083 0.000 2.147 97 C HN 1.001 nan 8.230 nan 0.000 0.483 98 F N 0.979 120.950 119.950 0.036 0.000 2.694 98 F HA 0.158 4.685 4.527 0.000 0.000 0.292 98 F C 1.626 177.433 175.800 0.012 0.000 1.121 98 F CA 0.236 58.249 58.000 0.023 0.000 1.352 98 F CB 0.313 39.323 39.000 0.017 0.000 1.107 98 F HN 0.682 nan 8.300 nan 0.000 0.597 99 T N -3.693 110.953 114.554 0.153 0.000 2.865 99 T HA 0.322 4.672 4.350 0.000 0.000 0.294 99 T C 0.588 175.309 174.700 0.035 0.000 1.119 99 T CA -0.894 61.257 62.100 0.084 0.000 1.007 99 T CB 2.103 71.011 68.868 0.067 0.000 1.225 99 T HN -0.296 nan 8.240 nan 0.000 0.515 100 K N 0.735 121.147 120.400 0.019 0.000 2.439 100 K HA 0.035 4.355 4.320 0.000 0.000 0.197 100 K C 1.799 178.366 176.600 -0.053 0.000 1.041 100 K CA 1.139 57.427 56.287 0.001 0.000 0.970 100 K CB -0.167 32.343 32.500 0.016 0.000 0.773 100 K HN 0.778 nan 8.250 nan 0.000 0.479 101 S N -0.777 114.885 115.700 -0.064 0.000 2.578 101 S HA 0.059 4.529 4.470 0.000 0.000 0.231 101 S C 0.662 175.188 174.600 -0.123 0.000 0.994 101 S CA -0.448 57.668 58.200 -0.140 0.000 0.956 101 S CB 0.087 63.232 63.200 -0.093 0.000 0.870 101 S HN 0.214 nan 8.310 nan 0.000 0.494 102 T N -0.825 113.699 114.554 -0.051 0.000 2.838 102 T HA 0.765 5.115 4.350 0.000 0.000 0.292 102 T C -1.107 173.620 174.700 0.044 0.000 1.113 102 T CA -0.853 61.252 62.100 0.009 0.000 1.008 102 T CB 1.884 70.781 68.868 0.049 0.000 1.259 102 T HN 0.167 nan 8.240 nan 0.000 0.520 103 I N 1.009 121.648 120.570 0.116 0.000 2.644 103 I HA 0.540 4.710 4.170 0.000 0.000 0.291 103 I C -1.248 175.011 176.117 0.236 0.000 1.180 103 I CA -0.351 61.034 61.300 0.143 0.000 1.040 103 I CB 2.170 40.259 38.000 0.148 0.000 1.255 103 I HN 0.922 nan 8.210 nan 0.000 0.422 104 S N 5.325 121.146 115.700 0.203 0.000 2.568 104 S HA 0.400 4.870 4.470 0.000 0.000 0.302 104 S C -0.602 174.178 174.600 0.301 0.000 1.082 104 S CA -0.431 57.926 58.200 0.261 0.000 1.009 104 S CB 1.961 65.340 63.200 0.299 0.000 1.069 104 S HN 0.733 nan 8.310 nan 0.000 0.500 105 C N 4.648 124.141 119.300 0.322 0.000 2.593 105 C HA 0.296 4.756 4.460 0.000 0.000 0.409 105 C C 1.685 176.791 174.990 0.194 0.000 1.304 105 C CA -0.679 58.473 59.018 0.222 0.000 2.007 105 C CB -0.855 26.996 27.740 0.185 0.000 2.614 105 C HN 1.020 nan 8.230 nan 0.000 0.585 106 W N 4.664 126.062 121.300 0.163 0.000 3.077 106 W HA 0.027 4.687 4.660 0.000 0.000 0.245 106 W C 1.228 177.845 176.519 0.164 0.000 1.316 106 W CA -0.073 57.348 57.345 0.128 0.000 1.537 106 W CB -1.333 28.161 29.460 0.057 0.000 1.131 106 W HN 0.933 nan 8.180 nan 0.000 0.695 107 Y N 1.237 121.314 120.300 -0.372 0.000 2.226 107 Y HA -0.089 4.461 4.550 0.000 0.000 0.281 107 Y C 1.673 177.355 175.900 -0.364 0.000 1.107 107 Y CA 1.612 59.430 58.100 -0.469 0.000 1.109 107 Y CB -0.293 37.738 38.460 -0.714 0.000 1.047 107 Y HN -0.106 nan 8.280 nan 0.000 0.494 108 H N -1.140 117.968 119.070 0.063 0.000 2.755 108 H HA 0.277 4.833 4.556 0.000 0.000 0.273 108 H C 1.022 176.423 175.328 0.122 0.000 1.055 108 H CA 0.513 56.571 56.048 0.017 0.000 1.191 108 H CB 1.147 30.848 29.762 -0.101 0.000 1.536 108 H HN 0.605 nan 8.280 nan 0.000 0.529 109 G N 0.473 109.430 108.800 0.261 0.000 2.141 109 G HA2 -0.289 3.671 3.960 0.000 0.000 0.242 109 G HA3 -0.289 3.671 3.960 0.000 0.000 0.242 109 G C -0.212 174.806 174.900 0.197 0.000 0.982 109 G CA -0.501 44.744 45.100 0.241 0.000 0.662 109 G HN 0.169 nan 8.290 nan 0.000 0.527 110 F N 2.015 121.934 119.950 -0.052 0.000 2.608 110 F HA 0.400 4.927 4.527 0.000 0.000 0.380 110 F C 1.283 176.824 175.800 -0.431 0.000 1.083 110 F CA 0.876 58.722 58.000 -0.256 0.000 1.266 110 F CB 0.746 39.658 39.000 -0.147 0.000 1.076 110 F HN -0.005 nan 8.300 nan 0.000 0.574 111 T N 5.534 119.767 114.554 -0.536 0.000 2.807 111 T HA 0.625 4.975 4.350 0.000 0.000 0.279 111 T C -0.886 173.396 174.700 -0.697 0.000 0.993 111 T CA -0.423 61.423 62.100 -0.424 0.000 0.970 111 T CB 0.642 69.429 68.868 -0.135 0.000 0.950 111 T HN 0.140 nan 8.240 nan 0.000 0.441 112 F N 0.998 120.995 119.950 0.079 0.000 2.532 112 F HA 0.447 4.974 4.527 0.000 0.000 0.321 112 F C 0.387 176.195 175.800 0.014 0.000 1.089 112 F CA -1.422 56.607 58.000 0.049 0.000 0.926 112 F CB 1.131 40.172 39.000 0.069 0.000 1.168 112 F HN 0.402 nan 8.300 nan 0.000 0.459 113 D N 1.888 122.384 120.400 0.161 0.000 2.390 113 D HA 0.180 4.821 4.640 0.000 0.000 0.249 113 D C 0.938 177.256 176.300 0.029 0.000 1.144 113 D CA 0.203 54.234 54.000 0.052 0.000 0.880 113 D CB 0.966 41.785 40.800 0.030 0.000 1.182 113 D HN 0.538 nan 8.370 nan 0.000 0.451 114 L N 2.723 123.884 121.223 -0.102 0.000 2.083 114 L HA -0.105 4.236 4.340 0.000 0.000 0.209 114 L C 2.077 178.897 176.870 -0.082 0.000 1.083 114 L CA 1.045 55.765 54.840 -0.200 0.000 0.752 114 L CB -0.325 41.333 42.059 -0.668 0.000 0.899 114 L HN 0.536 nan 8.230 nan 0.000 0.433 115 E N 0.094 120.237 120.200 -0.095 0.000 2.072 115 E HA -0.178 4.172 4.350 0.000 0.000 0.190 115 E C 1.945 178.612 176.600 0.112 0.000 0.982 115 E CA 1.948 58.422 56.400 0.123 0.000 0.803 115 E CB 0.111 29.867 29.700 0.093 0.000 0.755 115 E HN 0.466 nan 8.360 nan 0.000 0.453 116 T N -4.992 109.599 114.554 0.063 0.000 2.959 116 T HA 0.337 4.687 4.350 0.000 0.000 0.254 116 T C 1.533 176.263 174.700 0.050 0.000 1.003 116 T CA 0.464 62.596 62.100 0.052 0.000 0.950 116 T CB 0.569 69.463 68.868 0.042 0.000 1.090 116 T HN 0.319 nan 8.240 nan 0.000 0.503 117 G N 1.957 110.801 108.800 0.073 0.000 2.184 117 G HA2 -0.311 3.649 3.960 0.000 0.000 0.264 117 G HA3 -0.311 3.649 3.960 0.000 0.000 0.264 117 G C 0.012 175.024 174.900 0.186 0.000 0.975 117 G CA 0.479 45.639 45.100 0.101 0.000 0.642 117 G HN 0.887 nan 8.290 nan 0.000 0.536 118 K N 0.194 120.678 120.400 0.140 0.000 2.355 118 K HA 0.387 4.707 4.320 0.000 0.000 0.270 118 K C 0.504 177.206 176.600 0.171 0.000 1.003 118 K CA -0.790 55.579 56.287 0.137 0.000 0.957 118 K CB 0.262 32.799 32.500 0.061 0.000 0.939 118 K HN 0.247 nan 8.250 nan 0.000 0.482 119 L N 6.925 128.232 121.223 0.139 0.000 2.515 119 L HA 0.024 4.364 4.340 0.000 0.000 0.281 119 L C 0.675 177.465 176.870 -0.133 0.000 1.131 119 L CA 0.299 55.102 54.840 -0.062 0.000 0.905 119 L CB 0.721 42.746 42.059 -0.057 0.000 1.246 119 L HN 0.607 nan 8.230 nan 0.000 0.463 120 V N 1.752 121.568 119.914 -0.164 0.000 3.052 120 V HA 0.288 4.408 4.120 0.000 0.000 0.254 120 V C 0.873 176.864 176.094 -0.172 0.000 1.100 120 V CA 1.144 63.367 62.300 -0.128 0.000 1.112 120 V CB -0.496 31.277 31.823 -0.082 0.000 0.738 120 V HN 0.907 nan 8.190 nan 0.000 0.469 121 T N -0.992 113.408 114.554 -0.257 0.000 2.652 121 T HA 0.535 4.885 4.350 0.000 0.000 0.303 121 T C -2.191 172.281 174.700 -0.380 0.000 1.738 121 T CA -0.355 61.582 62.100 -0.272 0.000 0.969 121 T CB 1.228 69.981 68.868 -0.191 0.000 1.778 121 T HN 0.216 nan 8.240 nan 0.000 0.494 122 I N 2.732 123.092 120.570 -0.350 0.000 2.497 122 I HA 0.307 4.477 4.170 0.000 0.000 0.284 122 I C 1.469 177.463 176.117 -0.204 0.000 1.060 122 I CA -0.838 60.242 61.300 -0.367 0.000 1.071 122 I CB 2.036 39.705 38.000 -0.551 0.000 1.216 122 I HN 0.515 nan 8.210 nan 0.000 0.442 123 V N 4.419 124.257 119.914 -0.127 0.000 2.277 123 V HA -0.358 3.762 4.120 0.000 0.000 0.253 123 V C 2.233 178.271 176.094 -0.093 0.000 1.067 123 V CA 2.712 64.940 62.300 -0.119 0.000 1.047 123 V CB -0.594 31.185 31.823 -0.073 0.000 0.649 123 V HN 0.929 nan 8.190 nan 0.000 0.447 124 A N -0.963 121.826 122.820 -0.052 0.000 2.278 124 A HA 0.150 4.470 4.320 0.000 0.000 0.212 124 A C 0.989 178.528 177.584 -0.076 0.000 1.213 124 A CA 0.623 52.637 52.037 -0.038 0.000 0.840 124 A CB -0.281 18.731 19.000 0.020 0.000 0.866 124 A HN 0.531 nan 8.150 nan 0.000 0.489 125 N N -0.697 117.930 118.700 -0.122 0.000 3.029 125 N HA 0.095 4.835 4.740 0.000 0.000 0.198 125 N C -2.673 172.737 175.510 -0.168 0.000 1.444 125 N CA -0.765 52.203 53.050 -0.137 0.000 0.784 125 N CB 0.899 39.294 38.487 -0.154 0.000 1.539 125 N HN -0.039 nan 8.380 nan 0.000 0.582 126 P HA -0.039 nan 4.420 nan 0.000 0.228 126 P C 0.002 177.223 177.300 -0.132 0.000 1.151 126 P CA 1.120 64.133 63.100 -0.145 0.000 0.770 126 P CB 0.490 32.118 31.700 -0.120 0.000 0.786 127 E N -0.475 119.654 120.200 -0.119 0.000 2.624 127 E HA 0.091 4.441 4.350 0.000 0.000 0.210 127 E C -0.228 176.309 176.600 -0.105 0.000 0.997 127 E CA -0.364 55.975 56.400 -0.101 0.000 0.999 127 E CB 0.099 29.753 29.700 -0.077 0.000 1.040 127 E HN 0.224 nan 8.360 nan 0.000 0.469 128 D N 1.721 122.039 120.400 -0.136 0.000 2.414 128 D HA -0.045 4.595 4.640 0.000 0.000 0.242 128 D C 1.294 177.523 176.300 -0.118 0.000 1.129 128 D CA 0.235 54.156 54.000 -0.131 0.000 0.885 128 D CB 0.895 41.587 40.800 -0.179 0.000 1.198 128 D HN 0.022 nan 8.370 nan 0.000 0.437 129 K N 2.631 122.980 120.400 -0.084 0.000 2.442 129 K HA -0.110 4.210 4.320 0.000 0.000 0.198 129 K C 1.594 178.154 176.600 -0.067 0.000 1.042 129 K CA 0.479 56.726 56.287 -0.066 0.000 0.958 129 K CB -0.054 32.420 32.500 -0.044 0.000 0.766 129 K HN 0.335 nan 8.250 nan 0.000 0.474 130 L N 1.836 123.008 121.223 -0.084 0.000 2.156 130 L HA 0.140 4.480 4.340 0.000 0.000 0.208 130 L C 0.622 177.431 176.870 -0.101 0.000 1.095 130 L CA 0.848 55.647 54.840 -0.069 0.000 0.770 130 L CB -0.101 41.923 42.059 -0.058 0.000 0.914 130 L HN 0.162 nan 8.230 nan 0.000 0.439 131 I N 0.780 121.252 120.570 -0.163 0.000 2.821 131 I HA 0.054 4.224 4.170 0.000 0.000 0.294 131 I C 1.630 177.687 176.117 -0.100 0.000 1.210 131 I CA 0.978 62.174 61.300 -0.173 0.000 1.430 131 I CB -0.443 37.440 38.000 -0.195 0.000 1.356 131 I HN 0.508 nan 8.210 nan 0.000 0.563 132 G N 4.069 112.822 108.800 -0.077 0.000 2.234 132 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 132 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 132 G C 0.888 175.780 174.900 -0.015 0.000 0.987 132 G CA 0.666 45.742 45.100 -0.040 0.000 0.625 132 G HN 0.742 nan 8.290 nan 0.000 0.532 133 T N -2.905 111.642 114.554 -0.011 0.000 3.129 133 T HA 0.489 4.839 4.350 0.000 0.000 0.251 133 T C 0.802 175.519 174.700 0.029 0.000 1.117 133 T CA 1.784 63.887 62.100 0.005 0.000 1.034 133 T CB 0.718 69.588 68.868 0.002 0.000 0.968 133 T HN 1.280 nan 8.240 nan 0.000 0.526 134 T N -1.516 113.067 114.554 0.049 0.000 2.661 134 T HA 0.622 4.972 4.350 0.000 0.000 0.305 134 T C -1.159 173.618 174.700 0.127 0.000 1.535 134 T CA 0.143 62.292 62.100 0.081 0.000 1.000 134 T CB 1.169 70.097 68.868 0.100 0.000 1.811 134 T HN 0.755 nan 8.240 nan 0.000 0.471 135 G N -0.277 108.620 108.800 0.162 0.000 2.340 135 G HA2 0.530 4.490 3.960 0.000 0.000 0.299 135 G HA3 0.530 4.490 3.960 0.000 0.000 0.299 135 G C -1.141 173.825 174.900 0.110 0.000 1.291 135 G CA 0.170 45.411 45.100 0.236 0.000 0.841 135 G HN 1.569 nan 8.290 nan 0.000 0.500 136 V N -2.056 117.858 119.914 -0.001 0.000 2.850 136 V HA 0.850 4.970 4.120 0.000 0.000 0.315 136 V C 0.513 176.540 176.094 -0.111 0.000 1.064 136 V CA -0.551 61.666 62.300 -0.138 0.000 0.979 136 V CB 1.209 32.804 31.823 -0.379 0.000 1.039 136 V HN 0.942 nan 8.190 nan 0.000 0.452 137 T N 3.188 117.660 114.554 -0.136 0.000 2.940 137 T HA 0.383 4.733 4.350 0.000 0.000 0.309 137 T C 0.478 174.917 174.700 -0.436 0.000 1.056 137 T CA 0.600 62.541 62.100 -0.265 0.000 1.137 137 T CB 0.315 69.002 68.868 -0.302 0.000 0.976 137 T HN 1.235 nan 8.240 nan 0.000 0.547 138 T N 0.316 114.588 114.554 -0.471 0.000 2.888 138 T HA 0.626 4.976 4.350 0.000 0.000 0.284 138 T C -1.195 173.118 174.700 -0.645 0.000 1.017 138 T CA -0.864 61.010 62.100 -0.376 0.000 1.022 138 T CB 0.725 69.537 68.868 -0.095 0.000 1.013 138 T HN 0.485 nan 8.240 nan 0.000 0.465 139 Y N 1.780 122.119 120.300 0.065 0.000 2.331 139 Y HA 0.444 4.994 4.550 0.000 0.000 0.334 139 Y C -2.276 173.661 175.900 0.062 0.000 0.960 139 Y CA -2.715 55.412 58.100 0.045 0.000 1.130 139 Y CB 1.784 40.246 38.460 0.003 0.000 1.164 139 Y HN 0.517 nan 8.280 nan 0.000 0.458 140 P HA 0.016 nan 4.420 nan 0.000 0.265 140 P C -0.562 176.877 177.300 0.232 0.000 1.193 140 P CA 0.226 63.406 63.100 0.134 0.000 0.765 140 P CB 1.216 32.944 31.700 0.047 0.000 0.823 141 V N 4.130 124.211 119.914 0.278 0.000 2.628 141 V HA 0.326 4.446 4.120 0.000 0.000 0.306 141 V C 0.024 176.346 176.094 0.380 0.000 1.045 141 V CA -0.333 62.170 62.300 0.340 0.000 0.905 141 V CB 1.685 33.586 31.823 0.129 0.000 0.997 141 V HN 0.651 nan 8.190 nan 0.000 0.436 142 H N 3.533 122.796 119.070 0.322 0.000 3.092 142 H HA 0.407 4.963 4.556 0.000 0.000 0.308 142 H C -0.780 174.616 175.328 0.114 0.000 1.047 142 H CA -0.388 55.713 56.048 0.087 0.000 1.466 142 H CB 1.333 30.942 29.762 -0.256 0.000 1.597 142 H HN 0.817 nan 8.280 nan 0.000 0.512 143 E N 4.089 124.423 120.200 0.223 0.000 2.197 143 E HA 0.519 4.869 4.350 0.000 0.000 0.281 143 E C -1.334 175.399 176.600 0.220 0.000 0.995 143 E CA -0.755 55.760 56.400 0.191 0.000 0.808 143 E CB 1.491 31.232 29.700 0.068 0.000 1.093 143 E HN 0.291 nan 8.360 nan 0.000 0.394 144 V N 5.245 125.291 119.914 0.221 0.000 2.924 144 V HA 0.192 4.312 4.120 0.000 0.000 0.300 144 V C -1.263 174.915 176.094 0.140 0.000 1.227 144 V CA -0.745 61.663 62.300 0.179 0.000 0.954 144 V CB 1.886 33.832 31.823 0.204 0.000 1.055 144 V HN 0.954 nan 8.190 nan 0.000 0.429 145 N N 4.578 123.340 118.700 0.104 0.000 2.689 145 N HA -0.209 4.531 4.740 0.000 0.000 0.263 145 N C 1.067 176.636 175.510 0.099 0.000 0.987 145 N CA 1.913 55.018 53.050 0.093 0.000 0.782 145 N CB -0.921 37.624 38.487 0.096 0.000 0.903 145 N HN 1.915 nan 8.380 nan 0.000 0.547 146 G N -1.672 107.182 108.800 0.091 0.000 2.159 146 G HA2 -0.346 3.614 3.960 0.000 0.000 0.256 146 G HA3 -0.346 3.614 3.960 0.000 0.000 0.256 146 G C 0.006 174.987 174.900 0.136 0.000 0.977 146 G CA 0.655 45.820 45.100 0.109 0.000 0.652 146 G HN 0.486 nan 8.290 nan 0.000 0.531 147 M N 0.499 120.132 119.600 0.055 0.000 2.321 147 M HA 0.712 5.192 4.480 0.000 0.000 0.315 147 M C -0.398 175.762 176.300 -0.233 0.000 1.052 147 M CA -0.667 54.541 55.300 -0.154 0.000 0.936 147 M CB 1.589 34.022 32.600 -0.278 0.000 1.639 147 M HN 0.076 nan 8.290 nan 0.000 0.433 148 I N 5.234 125.588 120.570 -0.361 0.000 2.330 148 I HA 0.314 4.484 4.170 0.000 0.000 0.286 148 I C -1.217 174.680 176.117 -0.366 0.000 1.025 148 I CA -0.317 60.857 61.300 -0.211 0.000 1.197 148 I CB 0.308 38.250 38.000 -0.096 0.000 1.358 148 I HN 0.539 nan 8.210 nan 0.000 0.467 149 F N 5.434 125.351 119.950 -0.055 0.000 2.397 149 F HA 0.578 5.105 4.527 0.000 0.000 0.331 149 F C 0.257 176.220 175.800 0.272 0.000 1.090 149 F CA -0.682 57.319 58.000 0.003 0.000 1.065 149 F CB 1.593 40.580 39.000 -0.023 0.000 1.184 149 F HN 0.005 nan 8.300 nan 0.000 0.499 150 V N 2.784 122.961 119.914 0.439 0.000 2.789 150 V HA 0.270 4.391 4.120 0.000 0.000 0.311 150 V C -1.130 175.034 176.094 0.116 0.000 1.073 150 V CA -0.965 61.508 62.300 0.290 0.000 0.921 150 V CB 2.153 34.033 31.823 0.095 0.000 1.009 150 V HN 0.526 nan 8.190 nan 0.000 0.426 151 F N 4.846 124.507 119.950 -0.481 0.000 2.377 151 F HA 0.502 5.029 4.527 0.000 0.000 0.360 151 F C 0.132 175.760 175.800 -0.286 0.000 1.147 151 F CA -0.478 57.010 58.000 -0.853 0.000 1.170 151 F CB 0.719 38.820 39.000 -1.499 0.000 1.339 151 F HN 0.270 nan 8.300 nan 0.000 0.552 152 V N 7.554 127.172 119.914 -0.493 0.000 2.439 152 V HA 0.306 4.426 4.120 0.000 0.000 0.271 152 V C 0.084 175.863 176.094 -0.525 0.000 1.040 152 V CA -0.127 61.948 62.300 -0.374 0.000 1.002 152 V CB 0.054 31.712 31.823 -0.275 0.000 1.000 152 V HN 0.762 nan 8.190 nan 0.000 0.477 153 R N 3.067 123.450 120.500 -0.195 0.000 2.888 153 R HA 0.702 5.042 4.340 0.000 0.000 0.264 153 R C -0.726 175.591 176.300 0.030 0.000 1.045 153 R CA -1.042 54.910 56.100 -0.247 0.000 0.962 153 R CB 1.899 32.092 30.300 -0.178 0.000 1.210 153 R HN 0.527 nan 8.270 nan 0.000 0.479 154 E N 0.472 120.685 120.200 0.021 0.000 2.392 154 E HA -0.003 4.347 4.350 0.000 0.000 0.259 154 E C -0.129 176.545 176.600 0.122 0.000 1.108 154 E CA -0.475 55.976 56.400 0.085 0.000 0.916 154 E CB 0.594 30.355 29.700 0.101 0.000 0.989 154 E HN 0.529 nan 8.360 nan 0.000 0.432 155 D N 1.377 121.828 120.400 0.085 0.000 2.182 155 D HA -0.170 4.470 4.640 0.000 0.000 0.201 155 D C 1.020 177.358 176.300 0.063 0.000 0.986 155 D CA 1.380 55.412 54.000 0.053 0.000 0.847 155 D CB -0.171 40.649 40.800 0.032 0.000 0.942 155 D HN 0.480 nan 8.370 nan 0.000 0.467 156 D N -0.962 119.492 120.400 0.090 0.000 2.340 156 D HA -0.074 4.566 4.640 0.000 0.000 0.217 156 D C 0.100 176.467 176.300 0.112 0.000 1.081 156 D CA -0.568 53.479 54.000 0.078 0.000 0.842 156 D CB -0.981 39.851 40.800 0.053 0.000 0.934 156 D HN 0.067 nan 8.370 nan 0.000 0.511 157 F N 2.334 122.301 119.950 0.029 0.000 2.502 157 F HA 0.291 4.818 4.527 0.000 0.000 0.371 157 F C -1.989 173.836 175.800 0.042 0.000 1.083 157 F CA -2.354 55.678 58.000 0.053 0.000 1.174 157 F CB 0.409 39.469 39.000 0.100 0.000 1.096 157 F HN -0.224 nan 8.300 nan 0.000 0.545 158 P HA -0.028 nan 4.420 nan 0.000 0.265 158 P C 0.091 177.322 177.300 -0.115 0.000 1.187 158 P CA 0.162 63.137 63.100 -0.208 0.000 0.766 158 P CB 0.695 32.230 31.700 -0.276 0.000 0.820 159 D N 1.711 122.093 120.400 -0.029 0.000 2.117 159 D HA -0.184 4.456 4.640 0.000 0.000 0.197 159 D C 1.629 177.913 176.300 -0.025 0.000 0.987 159 D CA 1.451 55.456 54.000 0.007 0.000 0.829 159 D CB -0.307 40.496 40.800 0.005 0.000 0.961 159 D HN 0.656 nan 8.370 nan 0.000 0.460 160 E N 0.379 120.544 120.200 -0.059 0.000 2.338 160 E HA -0.154 4.197 4.350 0.000 0.000 0.197 160 E C 0.628 177.184 176.600 -0.073 0.000 1.007 160 E CA 0.958 57.323 56.400 -0.058 0.000 0.849 160 E CB -0.036 29.629 29.700 -0.058 0.000 0.774 160 E HN 0.100 nan 8.360 nan 0.000 0.506 161 D N 0.832 121.151 120.400 -0.135 0.000 2.350 161 D HA 0.045 4.685 4.640 0.000 0.000 0.213 161 D C -0.053 176.299 176.300 0.088 0.000 1.031 161 D CA 0.092 54.013 54.000 -0.132 0.000 0.861 161 D CB 0.446 40.936 40.800 -0.516 0.000 0.926 161 D HN 0.010 nan 8.370 nan 0.000 0.520 162 V N 4.528 124.477 119.914 0.058 0.000 2.458 162 V HA 0.070 4.190 4.120 0.000 0.000 0.287 162 V C -1.520 174.481 176.094 -0.156 0.000 1.009 162 V CA -0.750 61.432 62.300 -0.196 0.000 1.091 162 V CB 0.226 31.843 31.823 -0.344 0.000 0.960 162 V HN 0.089 nan 8.190 nan 0.000 0.476 163 P HA 0.409 nan 4.420 nan 0.000 0.278 163 P C -2.833 174.464 177.300 -0.006 0.000 1.266 163 P CA -2.081 60.994 63.100 -0.042 0.000 0.807 163 P CB 0.460 32.216 31.700 0.094 0.000 1.094 164 P HA 0.061 nan 4.420 nan 0.000 0.271 164 P C 1.065 178.088 177.300 -0.461 0.000 1.218 164 P CA -0.293 62.600 63.100 -0.346 0.000 0.780 164 P CB 0.274 31.683 31.700 -0.484 0.000 0.901 165 L N 3.905 124.610 121.223 -0.863 0.000 2.081 165 L HA -0.227 4.113 4.340 0.000 0.000 0.212 165 L C 2.086 178.509 176.870 -0.746 0.000 1.080 165 L CA 2.391 56.377 54.840 -1.423 0.000 0.754 165 L CB -1.452 39.565 42.059 -1.736 0.000 0.893 165 L HN 0.436 nan 8.230 nan 0.000 0.433 166 A N -1.299 121.214 122.820 -0.511 0.000 1.986 166 A HA -0.301 4.019 4.320 0.000 0.000 0.220 166 A C 2.138 179.669 177.584 -0.090 0.000 1.171 166 A CA 2.050 53.917 52.037 -0.283 0.000 0.640 166 A CB -1.240 17.660 19.000 -0.166 0.000 0.811 166 A HN 0.780 nan 8.150 nan 0.000 0.451 167 H N -1.538 117.425 119.070 -0.178 0.000 2.521 167 H HA -0.068 4.488 4.556 0.000 0.000 0.286 167 H C 0.331 175.622 175.328 -0.062 0.000 1.034 167 H CA 0.743 56.740 56.048 -0.086 0.000 1.278 167 H CB 0.216 29.976 29.762 -0.003 0.000 1.386 167 H HN 0.413 nan 8.280 nan 0.000 0.567 168 D N 0.143 120.563 120.400 0.033 0.000 2.501 168 D HA 0.220 4.860 4.640 0.000 0.000 0.226 168 D C -0.234 176.002 176.300 -0.107 0.000 1.198 168 D CA 0.125 54.149 54.000 0.039 0.000 0.830 168 D CB 0.699 41.638 40.800 0.233 0.000 1.014 168 D HN 0.196 nan 8.370 nan 0.000 0.496 169 L N 0.253 121.346 121.223 -0.217 0.000 2.323 169 L HA 0.504 4.844 4.340 0.000 0.000 0.265 169 L C -2.275 174.391 176.870 -0.340 0.000 1.012 169 L CA -2.298 52.370 54.840 -0.287 0.000 0.820 169 L CB 2.208 44.047 42.059 -0.368 0.000 1.334 169 L HN -0.327 nan 8.230 nan 0.000 0.427 170 P HA 0.011 nan 4.420 nan 0.000 0.269 170 P C -0.798 176.320 177.300 -0.303 0.000 1.217 170 P CA -0.058 62.819 63.100 -0.373 0.000 0.783 170 P CB 0.265 31.916 31.700 -0.082 0.000 0.898 171 F N 0.654 120.558 119.950 -0.077 0.000 2.629 171 F HA 0.037 4.564 4.527 0.000 0.000 0.369 171 F C 1.676 177.384 175.800 -0.155 0.000 1.125 171 F CA 0.389 58.317 58.000 -0.120 0.000 1.330 171 F CB 0.001 38.910 39.000 -0.152 0.000 1.071 171 F HN 0.048 nan 8.300 nan 0.000 0.595 172 R N 2.440 122.916 120.500 -0.039 0.000 2.540 172 R HA 0.617 4.957 4.340 0.000 0.000 0.287 172 R C -1.413 174.718 176.300 -0.281 0.000 0.980 172 R CA -0.791 55.275 56.100 -0.058 0.000 0.966 172 R CB 1.166 31.465 30.300 -0.003 0.000 1.106 172 R HN 0.424 nan 8.270 nan 0.000 0.480 173 F N 1.516 121.570 119.950 0.173 0.000 2.561 173 F HA 0.352 4.879 4.527 0.000 0.000 0.321 173 F C -1.168 174.720 175.800 0.146 0.000 1.065 173 F CA -2.176 55.933 58.000 0.183 0.000 0.934 173 F CB 1.660 40.762 39.000 0.169 0.000 1.215 173 F HN 0.420 nan 8.300 nan 0.000 0.471 174 P HA -0.098 nan 4.420 nan 0.000 0.242 174 P C 1.048 178.463 177.300 0.193 0.000 1.197 174 P CA 0.828 64.134 63.100 0.344 0.000 0.765 174 P CB 0.142 31.989 31.700 0.245 0.000 0.936 175 E N 1.687 121.943 120.200 0.095 0.000 2.108 175 E HA -0.220 4.130 4.350 0.000 0.000 0.203 175 E C 1.228 177.812 176.600 -0.026 0.000 1.022 175 E CA 1.288 57.700 56.400 0.019 0.000 0.823 175 E CB -0.054 29.642 29.700 -0.007 0.000 0.744 175 E HN 0.251 nan 8.360 nan 0.000 0.456 176 R N -0.126 120.305 120.500 -0.116 0.000 2.586 176 R HA 0.224 4.564 4.340 0.000 0.000 0.336 176 R C 1.618 177.943 176.300 0.041 0.000 1.060 176 R CA 0.050 56.053 56.100 -0.162 0.000 1.079 176 R CB 0.662 30.810 30.300 -0.254 0.000 1.317 176 R HN 0.024 nan 8.270 nan 0.000 0.568 177 S N 1.583 117.463 115.700 0.300 0.000 2.399 177 S HA -0.189 4.281 4.470 0.000 0.000 0.231 177 S C 2.310 177.031 174.600 0.201 0.000 1.022 177 S CA 1.889 60.401 58.200 0.520 0.000 0.983 177 S CB 0.115 63.563 63.200 0.413 0.000 0.803 177 S HN 0.693 nan 8.310 nan 0.000 0.480 178 E N 1.145 121.379 120.200 0.057 0.000 2.107 178 E HA -0.127 4.223 4.350 0.000 0.000 0.191 178 E C 1.767 178.325 176.600 -0.070 0.000 0.982 178 E CA 1.312 57.699 56.400 -0.022 0.000 0.809 178 E CB -0.812 28.859 29.700 -0.047 0.000 0.756 178 E HN 0.697 nan 8.360 nan 0.000 0.459 179 Q N -1.775 117.909 119.800 -0.194 0.000 2.123 179 Q HA 0.041 4.381 4.340 0.000 0.000 0.199 179 Q C -0.143 175.612 176.000 -0.409 0.000 0.966 179 Q CA 0.886 56.410 55.803 -0.465 0.000 0.845 179 Q CB 0.069 28.272 28.738 -0.893 0.000 0.907 179 Q HN 0.597 nan 8.270 nan 0.000 0.439 180 F N 1.074 121.206 119.950 0.304 0.000 2.531 180 F HA 0.430 4.957 4.527 0.000 0.000 0.333 180 F C -2.252 173.854 175.800 0.510 0.000 1.292 180 F CA -2.628 55.674 58.000 0.503 0.000 1.184 180 F CB 1.142 40.389 39.000 0.412 0.000 1.426 180 F HN -0.063 nan 8.300 nan 0.000 0.559 181 P HA -0.077 nan 4.420 nan 0.000 0.263 181 P C -0.643 176.682 177.300 0.042 0.000 1.175 181 P CA 0.639 63.800 63.100 0.102 0.000 0.761 181 P CB 0.127 31.822 31.700 -0.009 0.000 0.794 182 H N 1.846 120.771 119.070 -0.242 0.000 2.490 182 H HA 0.307 4.863 4.556 0.000 0.000 0.230 182 H C -2.332 172.515 175.328 -0.802 0.000 1.417 182 H CA -2.096 53.493 56.048 -0.764 0.000 1.449 182 H CB 0.066 29.253 29.762 -0.960 0.000 1.649 182 H HN 0.207 nan 8.280 nan 0.000 0.519 183 P HA -0.087 nan 4.420 nan 0.000 0.230 183 P C 0.792 177.858 177.300 -0.390 0.000 1.158 183 P CA 0.566 63.421 63.100 -0.409 0.000 0.769 183 P CB 0.689 32.220 31.700 -0.282 0.000 0.807 184 L N -2.145 118.727 121.223 -0.587 0.000 2.592 184 L HA 0.159 4.499 4.340 0.000 0.000 0.227 184 L C 0.497 177.326 176.870 -0.068 0.000 1.127 184 L CA -0.088 54.514 54.840 -0.397 0.000 0.884 184 L CB -0.359 41.353 42.059 -0.578 0.000 1.065 184 L HN 0.098 nan 8.230 nan 0.000 0.457 185 W N -1.932 119.324 121.300 -0.073 0.000 3.275 185 W HA 0.538 5.198 4.660 0.000 0.000 0.306 185 W C -3.090 173.431 176.519 0.003 0.000 1.259 185 W CA -2.155 55.145 57.345 -0.075 0.000 1.194 185 W CB -0.265 29.115 29.460 -0.133 0.000 1.375 185 W HN -0.395 nan 8.180 nan 0.000 0.564 186 P HA 0.155 nan 4.420 nan 0.000 0.274 186 P C -0.085 177.296 177.300 0.136 0.000 1.237 186 P CA 0.021 63.206 63.100 0.142 0.000 0.793 186 P CB 1.221 32.928 31.700 0.012 0.000 0.977 187 S N 0.773 116.567 115.700 0.158 0.000 2.563 187 S HA 0.058 4.528 4.470 0.000 0.000 0.294 187 S C 0.573 175.198 174.600 0.042 0.000 1.279 187 S CA 0.128 58.341 58.200 0.022 0.000 1.069 187 S CB -0.495 62.857 63.200 0.252 0.000 0.828 187 S HN 0.374 nan 8.310 nan 0.000 0.497 188 S N 5.120 120.795 115.700 -0.042 0.000 2.565 188 S HA 0.365 4.835 4.470 0.000 0.000 0.274 188 S C -1.765 172.939 174.600 0.174 0.000 1.309 188 S CA -0.974 57.243 58.200 0.029 0.000 1.043 188 S CB 0.579 63.748 63.200 -0.051 0.000 0.939 188 S HN 0.555 nan 8.310 nan 0.000 0.504 189 P HA 0.263 nan 4.420 nan 0.000 0.276 189 P C -0.562 176.900 177.300 0.271 0.000 1.261 189 P CA -0.473 62.741 63.100 0.189 0.000 0.800 189 P CB 0.955 32.735 31.700 0.133 0.000 1.066 190 S N -0.683 115.140 115.700 0.206 0.000 2.664 190 S HA 0.267 4.738 4.470 0.000 0.000 0.304 190 S C 1.204 175.859 174.600 0.092 0.000 1.099 190 S CA -0.858 57.434 58.200 0.153 0.000 1.003 190 S CB 0.813 64.048 63.200 0.059 0.000 1.092 190 S HN 0.136 nan 8.310 nan 0.000 0.525 191 V N 3.677 123.586 119.914 -0.008 0.000 2.759 191 V HA -0.063 4.057 4.120 0.000 0.000 0.256 191 V C 1.825 177.931 176.094 0.020 0.000 1.080 191 V CA 1.488 63.815 62.300 0.045 0.000 1.101 191 V CB -0.760 31.097 31.823 0.057 0.000 0.698 191 V HN 0.739 nan 8.190 nan 0.000 0.477 192 L N -0.914 120.285 121.223 -0.041 0.000 2.492 192 L HA 0.099 4.439 4.340 0.000 0.000 0.223 192 L C 0.524 177.397 176.870 0.004 0.000 1.132 192 L CA 0.136 54.947 54.840 -0.047 0.000 0.850 192 L CB -0.287 41.705 42.059 -0.113 0.000 0.966 192 L HN 0.292 nan 8.230 nan 0.000 0.454 193 D N 0.824 121.242 120.400 0.031 0.000 2.414 193 D HA 0.030 4.670 4.640 0.000 0.000 0.242 193 D C -0.175 176.152 176.300 0.045 0.000 1.129 193 D CA 0.116 54.143 54.000 0.045 0.000 0.885 193 D CB 0.684 41.525 40.800 0.068 0.000 1.198 193 D HN -0.081 nan 8.370 nan 0.000 0.437 194 D N 0.870 121.293 120.400 0.039 0.000 2.458 194 D HA 0.019 4.659 4.640 0.000 0.000 0.243 194 D C 0.752 177.076 176.300 0.040 0.000 1.146 194 D CA 0.463 54.486 54.000 0.037 0.000 0.877 194 D CB 0.107 40.925 40.800 0.031 0.000 1.176 194 D HN 0.411 nan 8.370 nan 0.000 0.461 195 N N -0.541 118.184 118.700 0.042 0.000 2.828 195 N HA -0.221 4.519 4.740 0.000 0.000 0.248 195 N C -0.505 175.034 175.510 0.048 0.000 1.044 195 N CA 0.370 53.446 53.050 0.043 0.000 0.851 195 N CB -0.555 37.953 38.487 0.034 0.000 1.136 195 N HN 0.474 nan 8.380 nan 0.000 0.572 196 A N 0.796 123.650 122.820 0.057 0.000 2.450 196 A HA 0.497 4.818 4.320 0.000 0.000 0.255 196 A C 0.449 178.085 177.584 0.087 0.000 1.096 196 A CA 0.098 52.177 52.037 0.070 0.000 0.778 196 A CB 0.642 19.695 19.000 0.089 0.000 1.031 196 A HN 0.082 nan 8.150 nan 0.000 0.494 197 V N 3.590 123.569 119.914 0.108 0.000 2.513 197 V HA 0.446 4.566 4.120 0.000 0.000 0.299 197 V C -0.120 176.095 176.094 0.201 0.000 1.035 197 V CA -0.496 61.890 62.300 0.144 0.000 0.889 197 V CB 1.671 33.648 31.823 0.258 0.000 0.988 197 V HN 0.645 nan 8.190 nan 0.000 0.440 198 V N 4.427 124.348 119.914 0.011 0.000 2.555 198 V HA 0.598 4.718 4.120 0.000 0.000 0.302 198 V C -0.697 175.169 176.094 -0.380 0.000 1.038 198 V CA -0.554 61.756 62.300 0.017 0.000 0.887 198 V CB 1.686 33.603 31.823 0.155 0.000 0.991 198 V HN 0.849 nan 8.190 nan 0.000 0.434 199 H N 2.168 121.145 119.070 -0.156 0.000 2.806 199 H HA 0.827 5.383 4.556 0.000 0.000 0.367 199 H C 0.219 175.244 175.328 -0.505 0.000 1.136 199 H CA 0.286 55.934 56.048 -0.667 0.000 1.178 199 H CB 2.319 31.237 29.762 -1.407 0.000 1.718 199 H HN 0.963 nan 8.280 nan 0.000 0.540 200 G N 1.120 109.707 108.800 -0.356 0.000 2.367 200 G HA2 0.376 4.336 3.960 0.000 0.000 0.272 200 G HA3 0.376 4.336 3.960 0.000 0.000 0.272 200 G C -1.393 173.531 174.900 0.040 0.000 1.271 200 G CA -0.228 44.900 45.100 0.046 0.000 0.893 200 G HN 0.635 nan 8.290 nan 0.000 0.485 201 M N -0.996 118.733 119.600 0.214 0.000 2.773 201 M HA 0.792 5.272 4.480 0.000 0.000 0.270 201 M C -1.618 174.645 176.300 -0.062 0.000 1.238 201 M CA -0.991 54.373 55.300 0.106 0.000 0.832 201 M CB 2.326 34.895 32.600 -0.051 0.000 1.672 201 M HN 1.238 nan 8.290 nan 0.000 0.480 202 H N -1.162 117.688 119.070 -0.367 0.000 2.856 202 H HA 0.807 5.363 4.556 0.000 0.000 0.355 202 H C -1.923 173.126 175.328 -0.465 0.000 1.079 202 H CA -0.846 54.738 56.048 -0.773 0.000 1.240 202 H CB 1.474 30.059 29.762 -1.962 0.000 1.701 202 H HN 0.817 nan 8.280 nan 0.000 0.527 203 R N 2.084 122.450 120.500 -0.223 0.000 2.686 203 R HA 0.437 4.777 4.340 0.000 0.000 0.283 203 R C -0.847 175.346 176.300 -0.179 0.000 0.978 203 R CA -1.106 54.908 56.100 -0.143 0.000 0.897 203 R CB 2.275 32.539 30.300 -0.061 0.000 1.192 203 R HN 0.696 nan 8.270 nan 0.000 0.457 204 T N 1.395 115.807 114.554 -0.238 0.000 2.853 204 T HA 0.203 4.553 4.350 0.000 0.000 0.298 204 T C 0.467 174.711 174.700 -0.760 0.000 0.978 204 T CA -0.059 61.779 62.100 -0.438 0.000 1.152 204 T CB 0.945 69.604 68.868 -0.348 0.000 0.914 204 T HN 0.693 nan 8.240 nan 0.000 0.539 205 G N 1.676 109.892 108.800 -0.974 0.000 2.389 205 G HA2 0.607 4.567 3.960 0.000 0.000 0.328 205 G HA3 0.607 4.567 3.960 0.000 0.000 0.328 205 G C -0.930 173.319 174.900 -1.085 0.000 1.133 205 G CA -0.817 43.647 45.100 -1.061 0.000 0.891 205 G HN 0.636 nan 8.290 nan 0.000 0.485 206 F N 1.501 121.372 119.950 -0.131 0.000 2.313 206 F HA 0.640 5.167 4.527 0.000 0.000 0.369 206 F C 0.913 176.730 175.800 0.028 0.000 1.109 206 F CA 0.146 58.114 58.000 -0.054 0.000 1.132 206 F CB 1.500 40.468 39.000 -0.054 0.000 1.291 206 F HN 0.863 nan 8.300 nan 0.000 0.496 207 G N 2.219 111.117 108.800 0.163 0.000 2.361 207 G HA2 0.025 3.985 3.960 0.000 0.000 0.305 207 G HA3 0.025 3.985 3.960 0.000 0.000 0.305 207 G C -1.887 173.134 174.900 0.200 0.000 1.367 207 G CA -1.422 43.771 45.100 0.154 0.000 0.951 207 G HN 0.540 nan 8.290 nan 0.000 0.615 208 N N 0.583 119.340 118.700 0.095 0.000 2.492 208 N HA 0.198 4.938 4.740 0.000 0.000 0.260 208 N C 1.778 177.211 175.510 -0.128 0.000 1.215 208 N CA 0.324 53.398 53.050 0.040 0.000 0.923 208 N CB 0.369 38.874 38.487 0.031 0.000 1.092 208 N HN 0.731 nan 8.380 nan 0.000 0.448 209 W N 4.436 125.629 121.300 -0.178 0.000 2.342 209 W HA -0.179 4.481 4.660 0.000 0.000 0.297 209 W C 0.895 177.283 176.519 -0.217 0.000 1.213 209 W CA 0.645 57.816 57.345 -0.290 0.000 1.251 209 W CB -0.597 28.823 29.460 -0.067 0.000 1.136 209 W HN 0.559 nan 8.180 nan 0.000 0.526 210 R N 0.303 120.046 120.500 -1.261 0.000 2.081 210 R HA -0.171 4.169 4.340 0.000 0.000 0.235 210 R C 2.332 178.355 176.300 -0.461 0.000 1.131 210 R CA 1.992 57.451 56.100 -1.069 0.000 0.960 210 R CB -0.498 29.184 30.300 -1.030 0.000 0.856 210 R HN 0.113 nan 8.270 nan 0.000 0.436 211 I N 0.836 121.152 120.570 -0.423 0.000 2.286 211 I HA -0.205 3.965 4.170 0.000 0.000 0.248 211 I C 2.470 178.326 176.117 -0.435 0.000 1.115 211 I CA 1.330 62.371 61.300 -0.431 0.000 1.392 211 I CB -1.408 36.362 38.000 -0.382 0.000 1.065 211 I HN 0.166 nan 8.210 nan 0.000 0.418 212 A N -0.051 122.488 122.820 -0.468 0.000 1.873 212 A HA -0.258 4.062 4.320 0.000 0.000 0.215 212 A C 2.668 179.777 177.584 -0.792 0.000 1.186 212 A CA 1.715 53.449 52.037 -0.504 0.000 0.616 212 A CB -1.362 17.306 19.000 -0.553 0.000 0.823 212 A HN 0.542 nan 8.150 nan 0.000 0.442 213 C N 0.203 118.963 119.300 -0.901 0.000 2.413 213 C HA -0.152 4.309 4.460 0.000 0.000 0.276 213 C C 2.556 177.056 174.990 -0.817 0.000 1.236 213 C CA 1.720 60.003 59.018 -1.225 0.000 1.735 213 C CB -1.431 26.094 27.740 -0.359 0.000 2.031 213 C HN 0.696 nan 8.230 nan 0.000 0.474 214 E N 0.312 120.135 120.200 -0.628 0.000 2.153 214 E HA -0.207 4.143 4.350 0.000 0.000 0.194 214 E C 2.067 178.080 176.600 -0.980 0.000 0.988 214 E CA 1.250 57.117 56.400 -0.890 0.000 0.811 214 E CB -0.511 28.900 29.700 -0.481 0.000 0.746 214 E HN 0.773 nan 8.360 nan 0.000 0.466 215 N N 1.108 119.397 118.700 -0.685 0.000 2.309 215 N HA -0.120 4.620 4.740 0.000 0.000 0.182 215 N C 1.971 177.189 175.510 -0.488 0.000 1.018 215 N CA 1.215 53.919 53.050 -0.577 0.000 0.876 215 N CB -0.075 38.136 38.487 -0.461 0.000 0.972 215 N HN 0.135 nan 8.380 nan 0.000 0.434 216 G N 0.648 109.173 108.800 -0.459 0.000 2.440 216 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 216 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 216 G C 1.023 175.894 174.900 -0.049 0.000 1.154 216 G CA 0.971 45.997 45.100 -0.124 0.000 0.767 216 G HN 0.542 nan 8.290 nan 0.000 0.552 217 F N -0.081 119.761 119.950 -0.180 0.000 2.668 217 F HA 0.444 4.971 4.527 0.000 0.000 0.301 217 F C 0.011 175.743 175.800 -0.114 0.000 1.106 217 F CA -1.725 56.184 58.000 -0.153 0.000 1.289 217 F CB -0.194 38.685 39.000 -0.201 0.000 1.006 217 F HN -0.115 nan 8.300 nan 0.000 0.535 218 D N 1.981 122.193 120.400 -0.314 0.000 2.425 218 D HA -0.044 4.596 4.640 0.000 0.000 0.247 218 D C 0.362 176.708 176.300 0.076 0.000 1.147 218 D CA 0.241 54.136 54.000 -0.175 0.000 0.879 218 D CB 0.769 41.398 40.800 -0.285 0.000 1.179 218 D HN 0.291 nan 8.370 nan 0.000 0.456 219 N N 2.249 120.970 118.700 0.036 0.000 2.373 219 N HA 0.030 4.770 4.740 0.000 0.000 0.181 219 N C -0.130 175.405 175.510 0.042 0.000 1.082 219 N CA 0.084 53.121 53.050 -0.021 0.000 0.885 219 N CB 0.699 39.053 38.487 -0.222 0.000 0.977 219 N HN 0.346 nan 8.380 nan 0.000 0.462 220 A N 1.495 124.394 122.820 0.133 0.000 2.978 220 A HA 0.276 4.596 4.320 0.000 0.000 0.341 220 A C -0.550 177.136 177.584 0.170 0.000 1.105 220 A CA -0.630 51.474 52.037 0.113 0.000 0.819 220 A CB -0.337 18.729 19.000 0.111 0.000 1.080 220 A HN 0.358 nan 8.150 nan 0.000 0.476 221 H N 1.205 120.289 119.070 0.023 0.000 2.947 221 H HA 0.180 4.736 4.556 0.000 0.000 0.222 221 H C 0.394 175.749 175.328 0.046 0.000 1.414 221 H CA -0.300 55.754 56.048 0.009 0.000 1.224 221 H CB -0.815 28.926 29.762 -0.034 0.000 2.100 221 H HN 0.464 nan 8.280 nan 0.000 0.524 222 I N 0.910 121.470 120.570 -0.016 0.000 2.264 222 I HA -0.267 3.903 4.170 0.000 0.000 0.248 222 I C 1.525 177.661 176.117 0.032 0.000 1.111 222 I CA 1.036 62.342 61.300 0.010 0.000 1.382 222 I CB 0.127 38.148 38.000 0.035 0.000 1.060 222 I HN 0.318 nan 8.210 nan 0.000 0.418 223 L N 0.106 121.346 121.223 0.029 0.000 2.129 223 L HA -0.236 4.104 4.340 0.000 0.000 0.212 223 L C 2.469 179.325 176.870 -0.024 0.000 1.087 223 L CA 1.009 55.858 54.840 0.015 0.000 0.757 223 L CB -0.708 41.358 42.059 0.012 0.000 0.896 223 L HN 0.175 nan 8.230 nan 0.000 0.434 224 V N -1.256 118.618 119.914 -0.068 0.000 2.667 224 V HA -0.222 3.898 4.120 0.000 0.000 0.252 224 V C 1.934 177.786 176.094 -0.404 0.000 1.065 224 V CA 1.462 63.627 62.300 -0.225 0.000 1.083 224 V CB -0.630 31.044 31.823 -0.249 0.000 0.692 224 V HN 0.504 nan 8.190 nan 0.000 0.468 225 H N -0.191 118.829 119.070 -0.083 0.000 2.827 225 H HA 0.126 4.682 4.556 0.000 0.000 0.269 225 H C 2.083 177.415 175.328 0.008 0.000 1.031 225 H CA 0.485 56.456 56.048 -0.128 0.000 1.202 225 H CB 0.302 29.889 29.762 -0.293 0.000 1.511 225 H HN 0.557 nan 8.280 nan 0.000 0.517 226 K N 0.907 121.381 120.400 0.123 0.000 2.127 226 K HA -0.169 4.151 4.320 0.000 0.000 0.208 226 K C 0.499 177.192 176.600 0.155 0.000 1.047 226 K CA 2.042 58.404 56.287 0.125 0.000 0.927 226 K CB 0.005 32.573 32.500 0.113 0.000 0.716 226 K HN -0.014 nan 8.250 nan 0.000 0.450 227 D N 0.591 121.102 120.400 0.184 0.000 2.340 227 D HA 0.035 4.675 4.640 0.000 0.000 0.220 227 D C -0.252 176.212 176.300 0.273 0.000 1.039 227 D CA 0.065 54.246 54.000 0.301 0.000 0.866 227 D CB -0.196 40.699 40.800 0.158 0.000 0.913 227 D HN 0.183 nan 8.370 nan 0.000 0.523 228 N N 0.439 119.248 118.700 0.182 0.000 2.407 228 N HA -0.037 4.703 4.740 0.000 0.000 0.250 228 N C 1.314 176.933 175.510 0.181 0.000 1.236 228 N CA 0.375 53.542 53.050 0.195 0.000 0.879 228 N CB 0.734 39.392 38.487 0.285 0.000 1.088 228 N HN -0.092 nan 8.380 nan 0.000 0.450 229 T N 1.486 116.142 114.554 0.170 0.000 2.746 229 T HA -0.118 4.232 4.350 0.000 0.000 0.267 229 T C 1.856 176.572 174.700 0.027 0.000 1.039 229 T CA 0.579 62.759 62.100 0.133 0.000 1.142 229 T CB -0.135 68.782 68.868 0.082 0.000 0.866 229 T HN 0.554 nan 8.240 nan 0.000 0.444 230 I N 1.161 121.728 120.570 -0.005 0.000 2.264 230 I HA -0.181 3.989 4.170 0.000 0.000 0.248 230 I C 2.159 178.015 176.117 -0.435 0.000 1.111 230 I CA 1.136 62.317 61.300 -0.198 0.000 1.382 230 I CB -0.102 37.812 38.000 -0.143 0.000 1.060 230 I HN 0.056 nan 8.210 nan 0.000 0.418 231 V N 0.917 120.705 119.914 -0.210 0.000 2.332 231 V HA -0.332 3.788 4.120 0.000 0.000 0.248 231 V C 2.180 178.071 176.094 -0.339 0.000 1.055 231 V CA 2.504 64.692 62.300 -0.187 0.000 1.038 231 V CB -1.148 30.639 31.823 -0.059 0.000 0.651 231 V HN 0.548 nan 8.190 nan 0.000 0.450 232 H N -0.282 118.760 119.070 -0.048 0.000 2.415 232 H HA 0.185 4.741 4.556 0.000 0.000 0.297 232 H C 2.243 177.501 175.328 -0.116 0.000 1.048 232 H CA 1.058 57.079 56.048 -0.045 0.000 1.365 232 H CB -0.236 29.523 29.762 -0.005 0.000 1.421 232 H HN 0.425 nan 8.280 nan 0.000 0.533 233 A N 0.976 123.749 122.820 -0.078 0.000 1.933 233 A HA -0.130 4.190 4.320 0.000 0.000 0.218 233 A C 1.837 179.283 177.584 -0.231 0.000 1.175 233 A CA 1.329 53.288 52.037 -0.130 0.000 0.628 233 A CB -0.163 18.749 19.000 -0.146 0.000 0.814 233 A HN 0.226 nan 8.150 nan 0.000 0.444 234 M N -0.581 118.743 119.600 -0.460 0.000 2.561 234 M HA 0.072 4.552 4.480 0.000 0.000 0.238 234 M C -0.235 175.864 176.300 -0.336 0.000 1.131 234 M CA 0.267 55.209 55.300 -0.597 0.000 1.046 234 M CB -0.896 30.838 32.600 -1.444 0.000 1.532 234 M HN 0.363 nan 8.290 nan 0.000 0.497 235 D N -0.396 119.906 120.400 -0.164 0.000 2.870 235 D HA -0.171 4.469 4.640 0.000 0.000 0.228 235 D C -0.816 175.592 176.300 0.179 0.000 1.147 235 D CA 0.604 54.620 54.000 0.028 0.000 0.757 235 D CB -0.981 39.845 40.800 0.043 0.000 1.091 235 D HN 0.315 nan 8.370 nan 0.000 0.429 236 W N -0.101 121.207 121.300 0.013 0.000 2.184 236 W HA 0.476 5.136 4.660 0.000 0.000 0.338 236 W C 0.714 177.251 176.519 0.030 0.000 1.257 236 W CA -0.516 56.839 57.345 0.016 0.000 1.243 236 W CB 0.634 30.099 29.460 0.009 0.000 1.122 236 W HN -0.275 nan 8.180 nan 0.000 0.585 237 V N 5.156 125.225 119.914 0.258 0.000 2.398 237 V HA 0.236 4.356 4.120 0.000 0.000 0.282 237 V C 0.096 176.259 176.094 0.116 0.000 1.014 237 V CA -0.847 61.551 62.300 0.163 0.000 0.838 237 V CB 0.519 32.419 31.823 0.127 0.000 1.018 237 V HN 0.284 nan 8.190 nan 0.000 0.432 238 L N 6.621 127.914 121.223 0.115 0.000 2.439 238 L HA 0.529 4.869 4.340 0.000 0.000 0.261 238 L C -1.841 175.068 176.870 0.065 0.000 1.153 238 L CA -1.559 53.327 54.840 0.077 0.000 0.808 238 L CB 1.056 43.169 42.059 0.090 0.000 1.126 238 L HN 0.378 nan 8.230 nan 0.000 0.460 239 P HA 0.173 nan 4.420 nan 0.000 0.281 239 P C 0.651 177.977 177.300 0.043 0.000 1.249 239 P CA -0.574 62.552 63.100 0.043 0.000 0.810 239 P CB 1.338 33.056 31.700 0.030 0.000 1.008 240 L N 0.396 121.645 121.223 0.044 0.000 2.189 240 L HA -0.005 4.335 4.340 0.000 0.000 0.214 240 L C 1.428 178.325 176.870 0.044 0.000 1.097 240 L CA 1.789 56.655 54.840 0.044 0.000 0.764 240 L CB -0.792 41.292 42.059 0.041 0.000 0.900 240 L HN 0.693 nan 8.230 nan 0.000 0.436 241 G N -1.301 107.526 108.800 0.046 0.000 2.322 241 G HA2 0.415 4.375 3.960 0.000 0.000 0.295 241 G HA3 0.415 4.375 3.960 0.000 0.000 0.295 241 G C -1.946 172.994 174.900 0.068 0.000 1.369 241 G CA -0.782 44.352 45.100 0.056 0.000 0.821 241 G HN -0.128 nan 8.290 nan 0.000 0.536 242 L N 0.275 121.561 121.223 0.106 0.000 2.362 242 L HA 0.723 5.063 4.340 0.000 0.000 0.275 242 L C -0.846 176.218 176.870 0.323 0.000 0.998 242 L CA -0.977 53.970 54.840 0.179 0.000 0.820 242 L CB 1.825 43.959 42.059 0.125 0.000 1.270 242 L HN 0.636 nan 8.230 nan 0.000 0.415 243 L N 2.545 123.936 121.223 0.279 0.000 2.388 243 L HA 0.779 5.119 4.340 0.000 0.000 0.264 243 L C -2.712 174.099 176.870 -0.100 0.000 0.998 243 L CA -2.174 52.762 54.840 0.161 0.000 0.817 243 L CB 0.873 42.969 42.059 0.063 0.000 1.338 243 L HN 0.214 nan 8.230 nan 0.000 0.414 244 P HA 0.146 nan 4.420 nan 0.000 0.271 244 P C 0.063 177.130 177.300 -0.388 0.000 1.216 244 P CA -0.096 62.500 63.100 -0.841 0.000 0.771 244 P CB 1.110 32.294 31.700 -0.859 0.000 0.864 245 T N -1.724 112.624 114.554 -0.344 0.000 3.010 245 T HA 0.199 4.549 4.350 0.000 0.000 0.257 245 T C 0.621 175.233 174.700 -0.148 0.000 1.020 245 T CA -0.026 61.965 62.100 -0.180 0.000 0.938 245 T CB -0.213 68.582 68.868 -0.122 0.000 1.049 245 T HN 0.565 nan 8.240 nan 0.000 0.522 246 S N 0.954 116.544 115.700 -0.182 0.000 2.607 246 S HA 0.443 4.913 4.470 0.000 0.000 0.273 246 S C -0.012 174.526 174.600 -0.104 0.000 1.148 246 S CA -0.298 57.835 58.200 -0.112 0.000 0.833 246 S CB 1.774 64.923 63.200 -0.084 0.000 1.130 246 S HN 0.117 nan 8.310 nan 0.000 0.470 247 D N 0.252 120.623 120.400 -0.048 0.000 2.312 247 D HA -0.087 4.553 4.640 0.000 0.000 0.211 247 D C 0.557 176.875 176.300 0.030 0.000 0.964 247 D CA 1.015 55.006 54.000 -0.015 0.000 0.877 247 D CB -0.394 40.408 40.800 0.004 0.000 0.924 247 D HN 0.648 nan 8.370 nan 0.000 0.515 248 D N 0.273 120.698 120.400 0.042 0.000 2.491 248 D HA -0.025 4.615 4.640 0.000 0.000 0.228 248 D C 1.511 177.952 176.300 0.235 0.000 1.183 248 D CA -0.261 53.816 54.000 0.128 0.000 0.827 248 D CB -1.149 39.710 40.800 0.097 0.000 0.989 248 D HN 0.413 nan 8.370 nan 0.000 0.494 249 C N -0.736 118.646 119.300 0.137 0.000 2.430 249 C HA 0.273 4.733 4.460 0.000 0.000 0.288 249 C C 0.838 176.179 174.990 0.584 0.000 1.448 249 C CA -0.557 58.572 59.018 0.185 0.000 1.784 249 C CB -1.408 26.065 27.740 -0.444 0.000 1.776 249 C HN 0.334 nan 8.230 nan 0.000 0.547 250 I N 0.674 121.494 120.570 0.417 0.000 2.582 250 I HA 0.585 4.755 4.170 0.000 0.000 0.292 250 I C -0.141 176.111 176.117 0.226 0.000 1.066 250 I CA -0.513 60.943 61.300 0.260 0.000 1.053 250 I CB 1.870 40.007 38.000 0.229 0.000 1.241 250 I HN 0.121 nan 8.210 nan 0.000 0.421 251 A N 5.943 128.792 122.820 0.048 0.000 2.288 251 A HA 0.741 5.061 4.320 0.000 0.000 0.320 251 A C -0.714 176.915 177.584 0.075 0.000 1.217 251 A CA -0.490 51.650 52.037 0.170 0.000 0.840 251 A CB 1.046 20.220 19.000 0.290 0.000 1.179 251 A HN 0.420 nan 8.150 nan 0.000 0.504 252 V N 3.487 123.474 119.914 0.121 0.000 2.407 252 V HA 0.380 4.500 4.120 0.000 0.000 0.278 252 V C -0.139 176.014 176.094 0.097 0.000 1.037 252 V CA -0.387 61.979 62.300 0.109 0.000 0.900 252 V CB 1.272 33.171 31.823 0.126 0.000 0.983 252 V HN 0.606 nan 8.190 nan 0.000 0.459 253 V N 5.356 125.327 119.914 0.094 0.000 2.417 253 V HA 0.498 4.618 4.120 0.000 0.000 0.291 253 V C 0.426 176.494 176.094 -0.043 0.000 1.024 253 V CA -0.378 61.959 62.300 0.062 0.000 0.861 253 V CB 1.500 33.398 31.823 0.126 0.000 0.985 253 V HN 1.071 nan 8.190 nan 0.000 0.436 254 E N 1.269 121.372 120.200 -0.162 0.000 3.085 254 E HA 0.187 4.538 4.350 0.000 0.000 0.179 254 E C -0.801 175.457 176.600 -0.571 0.000 0.951 254 E CA -0.593 55.493 56.400 -0.523 0.000 1.326 254 E CB 0.322 29.718 29.700 -0.506 0.000 1.043 254 E HN 0.788 nan 8.360 nan 0.000 0.457 255 D N 0.437 120.656 120.400 -0.302 0.000 2.358 255 D HA 0.068 4.708 4.640 0.000 0.000 0.244 255 D C 0.549 176.676 176.300 -0.288 0.000 1.163 255 D CA -0.603 53.261 54.000 -0.226 0.000 0.945 255 D CB 0.899 41.632 40.800 -0.111 0.000 1.152 255 D HN -0.240 nan 8.370 nan 0.000 0.451 256 D N -0.348 119.947 120.400 -0.174 0.000 2.127 256 D HA -0.185 4.455 4.640 0.000 0.000 0.190 256 D C 0.327 176.497 176.300 -0.216 0.000 1.000 256 D CA 1.214 55.133 54.000 -0.135 0.000 0.839 256 D CB -0.186 40.602 40.800 -0.020 0.000 0.955 256 D HN 0.493 nan 8.370 nan 0.000 0.446 257 D N 0.321 120.627 120.400 -0.156 0.000 2.517 257 D HA 0.385 5.025 4.640 0.000 0.000 0.220 257 D C 0.155 176.305 176.300 -0.250 0.000 1.158 257 D CA 0.160 54.071 54.000 -0.149 0.000 0.992 257 D CB -0.087 40.720 40.800 0.012 0.000 1.058 257 D HN 0.217 nan 8.370 nan 0.000 0.516 258 G N 2.591 111.011 108.800 -0.633 0.000 2.337 258 G HA2 0.101 4.061 3.960 0.000 0.000 0.298 258 G HA3 0.101 4.061 3.960 0.000 0.000 0.298 258 G C -3.204 171.478 174.900 -0.363 0.000 1.335 258 G CA -0.969 43.926 45.100 -0.341 0.000 0.875 258 G HN 0.084 nan 8.290 nan 0.000 0.579 259 P HA 0.334 nan 4.420 nan 0.000 0.272 259 P C -0.829 176.375 177.300 -0.159 0.000 1.223 259 P CA -0.185 62.786 63.100 -0.216 0.000 0.784 259 P CB 0.570 32.005 31.700 -0.443 0.000 0.923 260 K N 2.180 122.485 120.400 -0.158 0.000 2.334 260 K HA 0.684 5.004 4.320 0.000 0.000 0.265 260 K C 0.324 176.919 176.600 -0.008 0.000 1.039 260 K CA -0.257 55.939 56.287 -0.151 0.000 0.920 260 K CB 1.315 33.693 32.500 -0.203 0.000 1.160 260 K HN 0.760 nan 8.250 nan 0.000 0.451 261 G N 1.642 110.509 108.800 0.111 0.000 2.588 261 G HA2 0.544 4.504 3.960 0.000 0.000 0.281 261 G HA3 0.544 4.504 3.960 0.000 0.000 0.281 261 G C -1.403 173.642 174.900 0.243 0.000 1.223 261 G CA -0.779 44.429 45.100 0.179 0.000 0.871 261 G HN 0.438 nan 8.290 nan 0.000 0.492 262 M N -1.484 118.218 119.600 0.170 0.000 2.501 262 M HA 0.868 5.348 4.480 0.000 0.000 0.293 262 M C -1.321 174.928 176.300 -0.085 0.000 1.192 262 M CA -1.071 54.257 55.300 0.046 0.000 0.886 262 M CB 2.559 35.169 32.600 0.017 0.000 1.710 262 M HN 0.560 nan 8.290 nan 0.000 0.457 263 M N 2.850 122.264 119.600 -0.311 0.000 2.167 263 M HA 0.421 4.902 4.480 0.000 0.000 0.333 263 M C -1.463 174.490 176.300 -0.577 0.000 1.030 263 M CA -0.052 54.900 55.300 -0.581 0.000 0.963 263 M CB 1.898 33.797 32.600 -1.169 0.000 1.589 263 M HN 0.761 nan 8.290 nan 0.000 0.431 264 Q N 4.185 123.755 119.800 -0.383 0.000 2.322 264 Q HA 0.181 4.521 4.340 0.000 0.000 0.256 264 Q C -1.026 174.872 176.000 -0.171 0.000 0.960 264 Q CA 0.066 55.736 55.803 -0.223 0.000 0.934 264 Q CB 0.636 29.230 28.738 -0.239 0.000 1.200 264 Q HN 0.804 nan 8.270 nan 0.000 0.435 265 W N 4.326 125.790 121.300 0.272 0.000 1.317 265 W HA 0.110 4.770 4.660 0.000 0.000 0.492 265 W C -0.167 176.512 176.519 0.268 0.000 0.581 265 W CA -0.497 57.020 57.345 0.286 0.000 2.503 265 W CB -0.306 29.342 29.460 0.313 0.000 1.157 265 W HN 0.374 nan 8.180 nan 0.000 0.299 266 L N 1.399 122.733 121.223 0.185 0.000 2.461 266 L HA 0.081 4.421 4.340 0.000 0.000 0.272 266 L C 0.694 177.737 176.870 0.287 0.000 1.197 266 L CA -0.456 54.367 54.840 -0.028 0.000 0.836 266 L CB -0.065 41.855 42.059 -0.231 0.000 1.105 266 L HN 0.265 nan 8.230 nan 0.000 0.477 267 F N -0.320 119.698 119.950 0.113 0.000 3.071 267 F HA -0.239 4.288 4.527 0.000 0.000 0.295 267 F C 0.629 176.514 175.800 0.143 0.000 0.919 267 F CA 0.870 58.952 58.000 0.137 0.000 1.050 267 F CB -1.944 37.160 39.000 0.173 0.000 1.040 267 F HN 0.727 nan 8.300 nan 0.000 0.692 268 T N -4.480 110.224 114.554 0.251 0.000 2.838 268 T HA 0.510 4.861 4.350 0.000 0.000 0.292 268 T C 0.641 175.425 174.700 0.140 0.000 1.113 268 T CA -0.226 61.983 62.100 0.181 0.000 1.008 268 T CB 1.764 70.747 68.868 0.193 0.000 1.259 268 T HN 0.043 nan 8.240 nan 0.000 0.520 269 D N -0.457 119.985 120.400 0.070 0.000 2.378 269 D HA -0.027 4.613 4.640 0.000 0.000 0.222 269 D C 1.351 177.666 176.300 0.024 0.000 0.980 269 D CA 0.508 54.532 54.000 0.040 0.000 0.907 269 D CB -0.116 40.686 40.800 0.004 0.000 0.899 269 D HN 0.567 nan 8.370 nan 0.000 0.527 270 K N -0.943 119.489 120.400 0.053 0.000 2.365 270 K HA 0.012 4.332 4.320 0.000 0.000 0.199 270 K C -0.391 176.081 176.600 -0.215 0.000 1.045 270 K CA 0.417 56.677 56.287 -0.046 0.000 0.962 270 K CB 0.066 32.593 32.500 0.045 0.000 0.759 270 K HN 0.275 nan 8.250 nan 0.000 0.469 271 W N 0.781 122.095 121.300 0.022 0.000 2.499 271 W HA 0.407 5.067 4.660 0.000 0.000 0.320 271 W C -0.946 175.539 176.519 -0.058 0.000 1.010 271 W CA -0.678 56.656 57.345 -0.018 0.000 1.267 271 W CB 1.388 30.818 29.460 -0.049 0.000 1.316 271 W HN -0.152 nan 8.180 nan 0.000 0.431 272 A N 5.984 128.881 122.820 0.127 0.000 2.317 272 A HA 0.796 5.116 4.320 0.000 0.000 0.327 272 A C -2.400 175.227 177.584 0.072 0.000 1.178 272 A CA -1.706 50.373 52.037 0.070 0.000 0.817 272 A CB 0.733 19.752 19.000 0.031 0.000 1.189 272 A HN 0.313 nan 8.150 nan 0.000 0.489 273 P HA 0.285 nan 4.420 nan 0.000 0.278 273 P C -0.630 176.695 177.300 0.040 0.000 1.238 273 P CA -0.096 63.024 63.100 0.033 0.000 0.794 273 P CB 1.217 32.923 31.700 0.010 0.000 0.955 274 V N 4.357 124.298 119.914 0.044 0.000 2.383 274 V HA 0.088 4.208 4.120 0.000 0.000 0.275 274 V C 1.284 177.402 176.094 0.039 0.000 1.036 274 V CA -0.065 62.260 62.300 0.041 0.000 0.889 274 V CB 0.880 32.729 31.823 0.044 0.000 0.985 274 V HN 0.409 nan 8.190 nan 0.000 0.459 275 L N 4.142 125.387 121.223 0.036 0.000 2.664 275 L HA 0.361 4.701 4.340 0.000 0.000 0.233 275 L C 0.749 177.640 176.870 0.035 0.000 1.113 275 L CA 0.527 55.389 54.840 0.037 0.000 0.896 275 L CB -0.129 41.953 42.059 0.037 0.000 1.163 275 L HN 0.895 nan 8.230 nan 0.000 0.497 276 E N -1.711 118.507 120.200 0.032 0.000 2.407 276 E HA 0.406 4.756 4.350 0.000 0.000 0.279 276 E C -1.131 175.484 176.600 0.026 0.000 1.012 276 E CA -0.870 55.547 56.400 0.029 0.000 0.800 276 E CB 1.352 31.067 29.700 0.026 0.000 1.276 276 E HN -0.042 nan 8.360 nan 0.000 0.452 277 N N 0.624 119.339 118.700 0.024 0.000 2.576 277 N HA 0.102 4.842 4.740 0.000 0.000 0.269 277 N C 0.087 175.608 175.510 0.018 0.000 1.058 277 N CA -0.158 52.904 53.050 0.021 0.000 0.860 277 N CB 1.223 39.723 38.487 0.021 0.000 1.249 277 N HN 0.515 nan 8.380 nan 0.000 0.525 278 Q N 0.685 120.495 119.800 0.016 0.000 2.170 278 Q HA -0.207 4.133 4.340 0.000 0.000 0.203 278 Q C 0.954 176.961 176.000 0.012 0.000 0.976 278 Q CA 1.185 56.997 55.803 0.014 0.000 0.858 278 Q CB 0.102 28.848 28.738 0.013 0.000 0.907 278 Q HN 0.632 nan 8.270 nan 0.000 0.433 279 E N 1.196 121.403 120.200 0.012 0.000 2.110 279 E HA -0.121 4.229 4.350 0.000 0.000 0.193 279 E C 1.481 178.087 176.600 0.009 0.000 0.988 279 E CA 1.050 57.456 56.400 0.009 0.000 0.804 279 E CB -0.007 29.698 29.700 0.009 0.000 0.745 279 E HN 0.323 nan 8.360 nan 0.000 0.458 280 L N -1.303 119.926 121.223 0.011 0.000 2.585 280 L HA 0.308 4.648 4.340 0.000 0.000 0.226 280 L C 1.199 178.076 176.870 0.013 0.000 1.113 280 L CA 0.223 55.070 54.840 0.011 0.000 0.876 280 L CB 0.045 42.111 42.059 0.012 0.000 1.072 280 L HN 0.362 nan 8.230 nan 0.000 0.468 281 G N 1.433 110.241 108.800 0.014 0.000 2.246 281 G HA2 -0.263 3.697 3.960 0.000 0.000 0.273 281 G HA3 -0.263 3.697 3.960 0.000 0.000 0.273 281 G C -0.046 174.865 174.900 0.018 0.000 1.055 281 G CA -0.026 45.083 45.100 0.015 0.000 0.851 281 G HN 0.229 nan 8.290 nan 0.000 0.500 282 L N -0.714 120.522 121.223 0.020 0.000 2.322 282 L HA 0.814 5.154 4.340 0.000 0.000 0.279 282 L C 0.386 177.272 176.870 0.027 0.000 1.036 282 L CA -0.830 54.025 54.840 0.025 0.000 0.807 282 L CB 2.096 44.170 42.059 0.026 0.000 1.226 282 L HN 0.228 nan 8.230 nan 0.000 0.433 283 K N 2.074 122.492 120.400 0.031 0.000 2.587 283 K HA 0.477 4.797 4.320 0.000 0.000 0.256 283 K C -2.011 174.612 176.600 0.038 0.000 0.974 283 K CA -0.513 55.793 56.287 0.032 0.000 0.855 283 K CB 2.161 34.678 32.500 0.028 0.000 1.292 283 K HN 0.333 nan 8.250 nan 0.000 0.444 284 V N 4.033 123.972 119.914 0.042 0.000 2.483 284 V HA 0.462 4.582 4.120 0.000 0.000 0.295 284 V C -0.481 175.641 176.094 0.046 0.000 1.035 284 V CA -0.420 61.909 62.300 0.048 0.000 0.896 284 V CB 1.480 33.335 31.823 0.053 0.000 0.986 284 V HN 0.895 nan 8.190 nan 0.000 0.447 285 E N 2.300 122.530 120.200 0.050 0.000 2.367 285 E HA 0.657 5.007 4.350 0.000 0.000 0.273 285 E C 0.227 176.859 176.600 0.054 0.000 0.903 285 E CA -0.763 55.665 56.400 0.047 0.000 0.764 285 E CB 1.991 31.716 29.700 0.041 0.000 1.252 285 E HN 1.017 nan 8.360 nan 0.000 0.446 286 G N 2.161 110.993 108.800 0.052 0.000 2.359 286 G HA2 -0.253 3.708 3.960 0.000 0.000 0.298 286 G HA3 -0.253 3.708 3.960 0.000 0.000 0.298 286 G C 0.078 175.018 174.900 0.067 0.000 1.030 286 G CA 0.571 45.705 45.100 0.057 0.000 1.149 286 G HN 0.610 nan 8.290 nan 0.000 0.512 287 L N -1.832 119.429 121.223 0.064 0.000 2.416 287 L HA 0.789 5.129 4.340 0.000 0.000 0.272 287 L C 0.271 177.179 176.870 0.064 0.000 1.161 287 L CA -0.483 54.397 54.840 0.067 0.000 0.845 287 L CB 1.080 43.175 42.059 0.059 0.000 1.119 287 L HN 0.198 nan 8.230 nan 0.000 0.464 288 K N 2.347 122.789 120.400 0.072 0.000 2.464 288 K HA 0.819 5.139 4.320 0.000 0.000 0.253 288 K C -0.553 176.032 176.600 -0.026 0.000 0.933 288 K CA -0.196 56.131 56.287 0.067 0.000 0.801 288 K CB 2.260 34.848 32.500 0.146 0.000 1.271 288 K HN 1.010 nan 8.250 nan 0.000 0.430 289 G N 2.348 111.035 108.800 -0.188 0.000 2.450 289 G HA2 0.319 4.279 3.960 0.000 0.000 0.273 289 G HA3 0.319 4.279 3.960 0.000 0.000 0.273 289 G C -1.579 172.996 174.900 -0.541 0.000 1.221 289 G CA -0.767 43.930 45.100 -0.672 0.000 0.900 289 G HN 0.494 nan 8.290 nan 0.000 0.483 290 R N -0.453 119.713 120.500 -0.557 0.000 2.873 290 R HA 0.524 4.864 4.340 0.000 0.000 0.264 290 R C -1.051 175.027 176.300 -0.371 0.000 1.026 290 R CA -0.941 54.947 56.100 -0.354 0.000 1.002 290 R CB 1.511 31.687 30.300 -0.207 0.000 1.174 290 R HN 0.517 nan 8.270 nan 0.000 0.488 291 H N 1.761 120.603 119.070 -0.380 0.000 2.527 291 H HA 0.274 4.830 4.556 0.000 0.000 0.321 291 H C -0.734 174.192 175.328 -0.669 0.000 1.087 291 H CA 0.015 55.535 56.048 -0.881 0.000 1.337 291 H CB 0.939 30.439 29.762 -0.436 0.000 1.440 291 H HN 0.547 nan 8.280 nan 0.000 0.490 292 Y N -0.110 119.739 120.300 -0.753 0.000 2.677 292 Y HA 0.572 5.122 4.550 0.000 0.000 0.334 292 Y C -1.323 174.274 175.900 -0.504 0.000 1.196 292 Y CA -1.323 56.361 58.100 -0.693 0.000 1.059 292 Y CB 1.616 39.904 38.460 -0.286 0.000 1.315 292 Y HN 0.518 nan 8.280 nan 0.000 0.455 293 R N 1.238 121.528 120.500 -0.350 0.000 2.548 293 R HA 0.636 4.976 4.340 0.000 0.000 0.280 293 R C -1.659 174.589 176.300 -0.088 0.000 1.061 293 R CA -0.409 55.606 56.100 -0.142 0.000 0.915 293 R CB 2.008 32.315 30.300 0.011 0.000 1.210 293 R HN 1.059 nan 8.270 nan 0.000 0.442 294 T N 0.184 114.697 114.554 -0.068 0.000 2.895 294 T HA 0.745 5.095 4.350 0.000 0.000 0.283 294 T C -0.333 174.283 174.700 -0.140 0.000 1.014 294 T CA -0.652 61.389 62.100 -0.098 0.000 1.037 294 T CB 1.683 70.514 68.868 -0.061 0.000 1.006 294 T HN 0.596 nan 8.240 nan 0.000 0.468 295 S N 0.259 115.870 115.700 -0.147 0.000 2.570 295 S HA 0.782 5.252 4.470 0.000 0.000 0.270 295 S C -1.305 173.147 174.600 -0.245 0.000 1.149 295 S CA -0.881 57.211 58.200 -0.180 0.000 0.837 295 S CB 1.686 64.839 63.200 -0.079 0.000 1.124 295 S HN 1.281 nan 8.310 nan 0.000 0.465 296 V N 1.175 120.892 119.914 -0.328 0.000 2.888 296 V HA 0.884 5.004 4.120 0.000 0.000 0.309 296 V C -1.139 174.787 176.094 -0.280 0.000 1.114 296 V CA -0.176 61.865 62.300 -0.432 0.000 0.940 296 V CB 1.722 33.006 31.823 -0.898 0.000 1.021 296 V HN 1.698 nan 8.190 nan 0.000 0.426 297 V N 4.043 123.806 119.914 -0.251 0.000 3.078 297 V HA 0.679 4.799 4.120 0.000 0.000 0.311 297 V C -0.424 175.715 176.094 0.076 0.000 1.138 297 V CA -1.089 61.142 62.300 -0.114 0.000 1.007 297 V CB 1.865 33.462 31.823 -0.378 0.000 1.045 297 V HN 0.888 nan 8.190 nan 0.000 0.432 298 L N 3.606 124.954 121.223 0.209 0.000 2.483 298 L HA 0.291 4.631 4.340 0.000 0.000 0.276 298 L C -1.130 175.755 176.870 0.024 0.000 1.213 298 L CA -0.978 53.981 54.840 0.199 0.000 0.843 298 L CB 1.145 43.254 42.059 0.082 0.000 1.107 298 L HN 0.619 nan 8.230 nan 0.000 0.487 299 P HA 0.055 nan 4.420 nan 0.000 0.249 299 P C 0.359 177.879 177.300 0.367 0.000 1.241 299 P CA 0.575 63.600 63.100 -0.126 0.000 0.781 299 P CB 0.500 31.876 31.700 -0.539 0.000 1.088 300 G N -0.878 108.119 108.800 0.329 0.000 2.508 300 G HA2 0.035 3.995 3.960 0.000 0.000 0.232 300 G HA3 0.035 3.995 3.960 0.000 0.000 0.232 300 G C -0.922 174.054 174.900 0.127 0.000 1.450 300 G CA -0.725 44.552 45.100 0.294 0.000 0.923 300 G HN 0.074 nan 8.290 nan 0.000 0.559 301 V N 1.326 121.158 119.914 -0.135 0.000 2.448 301 V HA 0.743 4.863 4.120 0.000 0.000 0.295 301 V C 0.359 176.269 176.094 -0.306 0.000 1.025 301 V CA -1.026 61.033 62.300 -0.402 0.000 0.859 301 V CB 1.691 33.161 31.823 -0.588 0.000 0.988 301 V HN 0.622 nan 8.190 nan 0.000 0.431 302 L N 5.209 126.296 121.223 -0.226 0.000 2.357 302 L HA 0.732 5.072 4.340 0.000 0.000 0.273 302 L C -0.332 176.470 176.870 -0.114 0.000 1.080 302 L CA -0.009 54.766 54.840 -0.109 0.000 0.803 302 L CB 1.335 43.435 42.059 0.069 0.000 1.174 302 L HN 0.821 nan 8.230 nan 0.000 0.443 303 M N 5.124 124.657 119.600 -0.112 0.000 2.267 303 M HA 0.522 5.002 4.480 0.000 0.000 0.289 303 M C -1.897 174.270 176.300 -0.220 0.000 1.043 303 M CA -0.642 54.555 55.300 -0.171 0.000 0.928 303 M CB 1.681 34.286 32.600 0.010 0.000 1.613 303 M HN 0.333 nan 8.290 nan 0.000 0.450 304 V N 4.432 124.154 119.914 -0.319 0.000 2.284 304 V HA 0.335 4.455 4.120 0.000 0.000 0.274 304 V C -0.266 175.660 176.094 -0.280 0.000 1.023 304 V CA -0.689 61.443 62.300 -0.281 0.000 0.808 304 V CB 0.781 32.383 31.823 -0.369 0.000 1.035 304 V HN 0.868 nan 8.190 nan 0.000 0.445 305 E N 2.965 122.980 120.200 -0.309 0.000 2.413 305 E HA 0.116 4.466 4.350 0.000 0.000 0.263 305 E C 0.653 176.937 176.600 -0.528 0.000 1.015 305 E CA 0.004 56.150 56.400 -0.424 0.000 0.916 305 E CB 0.124 29.514 29.700 -0.518 0.000 0.947 305 E HN 0.682 nan 8.360 nan 0.000 0.440 306 N N 1.411 119.837 118.700 -0.458 0.000 2.735 306 N HA -0.172 4.568 4.740 0.000 0.000 0.248 306 N C -1.919 173.502 175.510 -0.149 0.000 1.083 306 N CA 0.659 53.484 53.050 -0.375 0.000 0.703 306 N CB -0.455 37.636 38.487 -0.661 0.000 1.005 306 N HN 0.583 nan 8.380 nan 0.000 0.550 307 W N -0.246 120.859 121.300 -0.327 0.000 3.097 307 W HA 0.441 5.101 4.660 0.000 0.000 0.335 307 W C -2.464 173.881 176.519 -0.290 0.000 1.114 307 W CA -1.762 55.405 57.345 -0.297 0.000 1.231 307 W CB 1.553 30.806 29.460 -0.345 0.000 1.388 307 W HN -0.088 nan 8.180 nan 0.000 0.485 308 P HA 0.004 nan 4.420 nan 0.000 0.224 308 P C -0.334 176.635 177.300 -0.553 0.000 1.157 308 P CA 1.532 63.959 63.100 -1.121 0.000 0.799 308 P CB 0.902 32.041 31.700 -0.936 0.000 0.809 309 E N -0.903 119.108 120.200 -0.316 0.000 2.393 309 E HA 0.270 4.620 4.350 0.000 0.000 0.265 309 E C -0.506 176.027 176.600 -0.111 0.000 0.941 309 E CA -0.980 55.340 56.400 -0.134 0.000 0.801 309 E CB 1.333 31.042 29.700 0.015 0.000 1.313 309 E HN 0.016 nan 8.360 nan 0.000 0.435 310 E N 0.360 120.511 120.200 -0.083 0.000 2.415 310 E HA 0.001 4.352 4.350 0.000 0.000 0.262 310 E C -0.592 175.927 176.600 -0.136 0.000 1.038 310 E CA 0.563 56.846 56.400 -0.195 0.000 0.921 310 E CB 0.083 29.614 29.700 -0.282 0.000 0.950 310 E HN 0.579 nan 8.360 nan 0.000 0.438 311 H N -2.061 117.001 119.070 -0.013 0.000 3.641 311 H HA -0.169 4.387 4.556 0.000 0.000 0.193 311 H C -0.703 174.580 175.328 -0.075 0.000 1.013 311 H CA 0.557 56.589 56.048 -0.026 0.000 1.212 311 H CB -1.310 28.442 29.762 -0.017 0.000 1.089 311 H HN 0.137 nan 8.280 nan 0.000 0.339 312 V N 0.564 120.461 119.914 -0.028 0.000 2.628 312 V HA 0.667 4.787 4.120 0.000 0.000 0.306 312 V C -0.164 175.864 176.094 -0.111 0.000 1.045 312 V CA -0.363 61.886 62.300 -0.084 0.000 0.905 312 V CB 2.160 33.898 31.823 -0.141 0.000 0.997 312 V HN 0.077 nan 8.190 nan 0.000 0.436 313 V N 3.884 123.737 119.914 -0.102 0.000 2.925 313 V HA 0.605 4.725 4.120 0.000 0.000 0.311 313 V C -1.017 174.936 176.094 -0.234 0.000 1.104 313 V CA -0.369 61.807 62.300 -0.207 0.000 0.954 313 V CB 2.178 33.823 31.823 -0.296 0.000 1.022 313 V HN 1.018 nan 8.190 nan 0.000 0.427 314 Q N 3.583 123.207 119.800 -0.293 0.000 2.316 314 Q HA 0.563 4.903 4.340 0.000 0.000 0.264 314 Q C -2.108 173.660 176.000 -0.387 0.000 0.987 314 Q CA -0.529 55.164 55.803 -0.183 0.000 0.852 314 Q CB 1.817 30.569 28.738 0.022 0.000 1.287 314 Q HN 0.782 nan 8.270 nan 0.000 0.448 315 Y N 1.391 121.702 120.300 0.017 0.000 2.468 315 Y HA 0.471 5.021 4.550 0.000 0.000 0.342 315 Y C -0.215 175.600 175.900 -0.142 0.000 1.021 315 Y CA -0.745 57.258 58.100 -0.160 0.000 1.079 315 Y CB 2.145 40.466 38.460 -0.232 0.000 1.226 315 Y HN 0.542 nan 8.280 nan 0.000 0.460 316 E N 2.070 122.159 120.200 -0.184 0.000 2.367 316 E HA 0.356 4.706 4.350 0.000 0.000 0.273 316 E C -1.543 174.770 176.600 -0.478 0.000 0.903 316 E CA -0.922 55.394 56.400 -0.139 0.000 0.764 316 E CB 2.674 32.368 29.700 -0.010 0.000 1.252 316 E HN 0.491 nan 8.360 nan 0.000 0.446 317 W N 0.899 121.982 121.300 -0.362 0.000 2.950 317 W HA 0.363 5.023 4.660 0.000 0.000 0.340 317 W C -1.039 175.181 176.519 -0.499 0.000 1.139 317 W CA -0.620 56.520 57.345 -0.341 0.000 1.188 317 W CB 1.619 30.948 29.460 -0.219 0.000 1.426 317 W HN 0.607 nan 8.180 nan 0.000 0.531 318 Y N 0.804 121.435 120.300 0.551 0.000 2.535 318 Y HA 0.272 4.823 4.550 0.000 0.000 0.351 318 Y C 0.206 176.342 175.900 0.393 0.000 1.050 318 Y CA -0.710 57.684 58.100 0.491 0.000 1.168 318 Y CB 0.183 38.858 38.460 0.359 0.000 1.116 318 Y HN -0.150 nan 8.280 nan 0.000 0.654 319 V N 3.733 123.862 119.914 0.358 0.000 2.479 319 V HA 0.152 4.272 4.120 0.000 0.000 0.281 319 V C -2.168 173.903 176.094 -0.039 0.000 1.031 319 V CA -1.824 60.504 62.300 0.046 0.000 1.038 319 V CB 0.593 32.371 31.823 -0.076 0.000 0.981 319 V HN 0.324 nan 8.190 nan 0.000 0.478 320 P HA 0.295 nan 4.420 nan 0.000 0.271 320 P C 0.461 177.676 177.300 -0.141 0.000 1.220 320 P CA 0.100 63.085 63.100 -0.192 0.000 0.768 320 P CB 0.883 32.299 31.700 -0.473 0.000 0.848 321 I N 0.765 121.317 120.570 -0.030 0.000 2.900 321 I HA 0.047 4.217 4.170 0.000 0.000 0.251 321 I C 1.327 177.459 176.117 0.025 0.000 1.102 321 I CA 0.982 62.294 61.300 0.020 0.000 1.457 321 I CB -0.113 37.924 38.000 0.061 0.000 1.285 321 I HN 0.392 nan 8.210 nan 0.000 0.459 322 T N -2.590 111.912 114.554 -0.086 0.000 2.633 322 T HA 0.176 4.526 4.350 0.000 0.000 0.262 322 T C 0.246 174.531 174.700 -0.691 0.000 0.920 322 T CA -0.230 61.649 62.100 -0.368 0.000 1.062 322 T CB 0.877 69.570 68.868 -0.292 0.000 1.390 322 T HN 0.196 nan 8.240 nan 0.000 0.549 323 D N -0.111 119.515 120.400 -1.291 0.000 2.349 323 D HA 0.038 4.678 4.640 0.000 0.000 0.215 323 D C 0.608 176.770 176.300 -0.230 0.000 1.016 323 D CA 0.447 53.928 54.000 -0.866 0.000 0.870 323 D CB -0.218 39.866 40.800 -1.193 0.000 0.917 323 D HN 0.715 nan 8.370 nan 0.000 0.524 324 D N -0.315 119.963 120.400 -0.203 0.000 2.582 324 D HA 0.042 4.682 4.640 0.000 0.000 0.246 324 D C -0.296 175.993 176.300 -0.018 0.000 1.334 324 D CA -0.257 53.689 54.000 -0.090 0.000 0.805 324 D CB -0.176 40.455 40.800 -0.281 0.000 1.087 324 D HN 0.096 nan 8.370 nan 0.000 0.499 325 T N -2.111 112.440 114.554 -0.004 0.000 2.894 325 T HA 0.623 4.973 4.350 0.000 0.000 0.309 325 T C -0.730 174.017 174.700 0.079 0.000 1.208 325 T CA -0.813 61.283 62.100 -0.007 0.000 1.016 325 T CB 2.506 71.336 68.868 -0.063 0.000 1.192 325 T HN 0.339 nan 8.240 nan 0.000 0.491 326 H N 0.069 119.098 119.070 -0.069 0.000 3.017 326 H HA 0.717 5.274 4.556 0.000 0.000 0.346 326 H C -1.682 173.598 175.328 -0.080 0.000 1.286 326 H CA -0.770 55.270 56.048 -0.013 0.000 1.120 326 H CB 1.876 31.722 29.762 0.140 0.000 1.860 326 H HN 0.659 nan 8.280 nan 0.000 0.542 327 E N 1.260 121.436 120.200 -0.041 0.000 2.113 327 E HA 0.202 4.552 4.350 0.000 0.000 0.273 327 E C -1.725 174.988 176.600 0.188 0.000 0.924 327 E CA -0.744 55.537 56.400 -0.200 0.000 0.764 327 E CB 0.472 29.807 29.700 -0.608 0.000 1.104 327 E HN 0.428 nan 8.360 nan 0.000 0.406 328 Y N 5.170 125.467 120.300 -0.005 0.000 2.383 328 Y HA 0.419 4.969 4.550 0.000 0.000 0.344 328 Y C -1.417 174.537 175.900 0.090 0.000 0.986 328 Y CA -1.255 56.936 58.100 0.152 0.000 1.175 328 Y CB 0.251 38.800 38.460 0.149 0.000 1.152 328 Y HN 0.490 nan 8.280 nan 0.000 0.511 329 W N 5.277 126.487 121.300 -0.151 0.000 2.469 329 W HA 0.553 5.213 4.660 0.000 0.000 0.320 329 W C -0.687 175.669 176.519 -0.273 0.000 1.086 329 W CA -0.638 56.616 57.345 -0.153 0.000 1.211 329 W CB 1.217 30.707 29.460 0.049 0.000 1.298 329 W HN 0.474 nan 8.180 nan 0.000 0.525 330 E N 4.283 124.486 120.200 0.005 0.000 2.283 330 E HA 0.442 4.792 4.350 0.000 0.000 0.258 330 E C -0.795 175.964 176.600 0.266 0.000 0.893 330 E CA -0.677 55.741 56.400 0.029 0.000 0.798 330 E CB 1.600 31.207 29.700 -0.155 0.000 1.242 330 E HN 0.485 nan 8.360 nan 0.000 0.414 331 I N -0.327 120.463 120.570 0.366 0.000 2.828 331 I HA 0.602 4.772 4.170 0.000 0.000 0.302 331 I C -1.359 174.956 176.117 0.330 0.000 1.101 331 I CA -1.231 60.310 61.300 0.401 0.000 1.031 331 I CB 1.710 40.046 38.000 0.560 0.000 1.231 331 I HN 0.340 nan 8.210 nan 0.000 0.427 332 L N 4.796 126.200 121.223 0.301 0.000 2.365 332 L HA 0.727 5.067 4.340 0.000 0.000 0.273 332 L C -0.822 176.301 176.870 0.421 0.000 1.000 332 L CA -1.046 53.974 54.840 0.300 0.000 0.819 332 L CB 2.132 44.371 42.059 0.301 0.000 1.284 332 L HN 0.423 nan 8.230 nan 0.000 0.418 333 V N 3.037 123.150 119.914 0.333 0.000 2.680 333 V HA 0.653 4.773 4.120 0.000 0.000 0.309 333 V C -0.460 175.662 176.094 0.048 0.000 1.052 333 V CA -0.684 61.791 62.300 0.291 0.000 0.908 333 V CB 2.206 34.237 31.823 0.347 0.000 1.001 333 V HN 0.777 nan 8.190 nan 0.000 0.431 334 R N 2.490 122.890 120.500 -0.166 0.000 2.536 334 R HA 0.591 4.931 4.340 0.000 0.000 0.269 334 R C -1.943 174.209 176.300 -0.246 0.000 1.113 334 R CA -0.521 55.343 56.100 -0.393 0.000 0.948 334 R CB 2.200 31.877 30.300 -1.038 0.000 1.237 334 R HN 0.513 nan 8.270 nan 0.000 0.441 335 V N 4.086 123.932 119.914 -0.114 0.000 2.470 335 V HA 0.176 4.296 4.120 0.000 0.000 0.276 335 V C -0.274 175.781 176.094 -0.065 0.000 1.040 335 V CA -0.097 62.175 62.300 -0.047 0.000 1.008 335 V CB 0.821 32.641 31.823 -0.005 0.000 0.990 335 V HN 0.721 nan 8.190 nan 0.000 0.477 336 C N 8.349 127.640 119.300 -0.016 0.000 2.362 336 C HA 0.353 4.813 4.460 0.000 0.000 0.309 336 C C -0.561 174.448 174.990 0.033 0.000 1.110 336 C CA -0.936 58.092 59.018 0.017 0.000 1.485 336 C CB 1.006 28.797 27.740 0.085 0.000 1.949 336 C HN 0.717 nan 8.230 nan 0.000 0.419 337 P HA -0.061 nan 4.420 nan 0.000 0.219 337 P C 0.690 178.008 177.300 0.029 0.000 1.150 337 P CA 1.600 64.713 63.100 0.022 0.000 0.814 337 P CB 0.220 31.926 31.700 0.011 0.000 0.787 338 T N -4.193 110.381 114.554 0.034 0.000 2.910 338 T HA 0.301 4.651 4.350 0.000 0.000 0.287 338 T C 0.814 175.545 174.700 0.051 0.000 1.050 338 T CA -0.630 61.492 62.100 0.037 0.000 1.011 338 T CB 1.518 70.402 68.868 0.028 0.000 1.195 338 T HN -0.291 nan 8.240 nan 0.000 0.540 339 D N -0.249 120.179 120.400 0.047 0.000 2.219 339 D HA -0.071 4.569 4.640 0.000 0.000 0.205 339 D C 1.720 178.057 176.300 0.061 0.000 0.970 339 D CA 0.754 54.788 54.000 0.056 0.000 0.851 339 D CB 0.269 41.095 40.800 0.043 0.000 0.943 339 D HN 0.543 nan 8.370 nan 0.000 0.488 340 E N 0.753 120.983 120.200 0.050 0.000 2.047 340 E HA -0.123 4.227 4.350 0.000 0.000 0.191 340 E C 1.541 178.185 176.600 0.074 0.000 0.987 340 E CA 0.680 57.108 56.400 0.048 0.000 0.799 340 E CB 0.008 29.726 29.700 0.031 0.000 0.752 340 E HN 0.318 nan 8.360 nan 0.000 0.449 341 D N 0.275 120.722 120.400 0.078 0.000 2.178 341 D HA -0.128 4.512 4.640 0.000 0.000 0.201 341 D C 2.021 178.431 176.300 0.183 0.000 0.980 341 D CA 0.700 54.762 54.000 0.104 0.000 0.842 341 D CB -0.145 40.694 40.800 0.065 0.000 0.948 341 D HN 0.138 nan 8.370 nan 0.000 0.472 342 R N 0.715 121.320 120.500 0.176 0.000 2.075 342 R HA -0.037 4.303 4.340 0.000 0.000 0.232 342 R C 2.227 178.674 176.300 0.244 0.000 1.126 342 R CA 0.861 57.106 56.100 0.243 0.000 0.963 342 R CB -0.034 30.370 30.300 0.174 0.000 0.858 342 R HN 0.196 nan 8.270 nan 0.000 0.435 343 K N 0.685 121.183 120.400 0.164 0.000 2.097 343 K HA -0.075 4.245 4.320 0.000 0.000 0.205 343 K C 2.036 178.742 176.600 0.175 0.000 1.050 343 K CA 0.994 57.363 56.287 0.136 0.000 0.938 343 K CB 0.035 32.578 32.500 0.072 0.000 0.718 343 K HN 0.127 nan 8.250 nan 0.000 0.442 344 K N 0.272 120.783 120.400 0.184 0.000 2.025 344 K HA -0.124 4.196 4.320 0.000 0.000 0.207 344 K C 2.057 178.847 176.600 0.316 0.000 1.049 344 K CA 1.116 57.533 56.287 0.217 0.000 0.933 344 K CB -0.243 32.359 32.500 0.170 0.000 0.714 344 K HN 0.052 nan 8.250 nan 0.000 0.438 345 F N 2.800 122.848 119.950 0.163 0.000 2.113 345 F HA -0.200 4.327 4.527 0.000 0.000 0.297 345 F C 2.570 178.451 175.800 0.136 0.000 1.103 345 F CA 1.598 59.722 58.000 0.206 0.000 1.248 345 F CB -0.594 38.562 39.000 0.259 0.000 0.999 345 F HN -0.002 nan 8.300 nan 0.000 0.475 346 Q N -0.700 119.109 119.800 0.015 0.000 2.124 346 Q HA -0.269 4.071 4.340 0.000 0.000 0.202 346 Q C 2.131 178.033 176.000 -0.162 0.000 0.977 346 Q CA 2.095 57.712 55.803 -0.310 0.000 0.850 346 Q CB -1.030 27.676 28.738 -0.052 0.000 0.901 346 Q HN 0.565 nan 8.270 nan 0.000 0.429 347 Y N 0.229 120.478 120.300 -0.086 0.000 2.184 347 Y HA -0.059 4.491 4.550 0.000 0.000 0.290 347 Y C 2.326 178.179 175.900 -0.079 0.000 1.129 347 Y CA 1.941 60.022 58.100 -0.032 0.000 1.144 347 Y CB -0.132 38.355 38.460 0.044 0.000 0.995 347 Y HN 0.092 nan 8.280 nan 0.000 0.513 348 R N -1.201 119.246 120.500 -0.088 0.000 2.148 348 R HA -0.205 4.135 4.340 0.000 0.000 0.227 348 R C 2.141 178.076 176.300 -0.609 0.000 1.103 348 R CA 1.446 57.336 56.100 -0.350 0.000 0.983 348 R CB -0.620 29.513 30.300 -0.279 0.000 0.874 348 R HN 0.530 nan 8.270 nan 0.000 0.451 349 Y N 1.349 121.329 120.300 -0.533 0.000 2.163 349 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 349 Y C 1.534 177.176 175.900 -0.429 0.000 1.136 349 Y CA 1.853 59.707 58.100 -0.410 0.000 1.147 349 Y CB -0.177 37.939 38.460 -0.573 0.000 0.987 349 Y HN 0.078 nan 8.280 nan 0.000 0.509 350 D N -0.878 119.150 120.400 -0.620 0.000 2.149 350 D HA -0.174 4.466 4.640 0.000 0.000 0.198 350 D C 1.389 177.125 176.300 -0.940 0.000 0.990 350 D CA 1.836 55.343 54.000 -0.822 0.000 0.839 350 D CB -0.298 39.955 40.800 -0.913 0.000 0.948 350 D HN 0.580 nan 8.370 nan 0.000 0.460 351 H N -1.906 116.858 119.070 -0.509 0.000 2.672 351 H HA 0.251 4.807 4.556 0.000 0.000 0.277 351 H C 1.369 176.472 175.328 -0.376 0.000 1.074 351 H CA -0.022 55.765 56.048 -0.435 0.000 1.173 351 H CB 1.078 30.522 29.762 -0.530 0.000 1.558 351 H HN 0.076 nan 8.280 nan 0.000 0.539 352 M N -0.711 118.670 119.600 -0.365 0.000 2.331 352 M HA 0.023 4.503 4.480 0.000 0.000 0.187 352 M C 1.161 177.342 176.300 -0.199 0.000 1.915 352 M CA 0.457 55.570 55.300 -0.312 0.000 1.082 352 M CB -0.462 31.854 32.600 -0.473 0.000 1.445 352 M HN -0.086 nan 8.290 nan 0.000 0.602 353 Y N 1.557 121.739 120.300 -0.196 0.000 2.097 353 Y HA -0.160 4.390 4.550 0.000 0.000 0.282 353 Y C 2.521 178.281 175.900 -0.235 0.000 1.152 353 Y CA 1.923 59.931 58.100 -0.154 0.000 1.136 353 Y CB -1.390 37.072 38.460 0.003 0.000 0.975 353 Y HN 0.330 nan 8.280 nan 0.000 0.498 354 K N 0.293 120.441 120.400 -0.420 0.000 1.985 354 K HA -0.145 4.175 4.320 0.000 0.000 0.210 354 K C -0.642 175.906 176.600 -0.087 0.000 1.047 354 K CA 1.770 57.793 56.287 -0.440 0.000 0.932 354 K CB -1.145 30.817 32.500 -0.897 0.000 0.716 354 K HN 0.195 nan 8.250 nan 0.000 0.439 355 P HA -0.142 nan 4.420 nan 0.000 0.216 355 P C 1.457 178.791 177.300 0.056 0.000 1.153 355 P CA 1.401 64.495 63.100 -0.010 0.000 0.844 355 P CB 0.054 31.704 31.700 -0.084 0.000 0.787 356 L N -1.642 119.597 121.223 0.027 0.000 2.307 356 L HA 0.020 4.360 4.340 0.000 0.000 0.211 356 L C 2.513 179.472 176.870 0.148 0.000 1.099 356 L CA 0.882 55.760 54.840 0.064 0.000 0.816 356 L CB -0.326 41.730 42.059 -0.006 0.000 0.952 356 L HN 0.067 nan 8.230 nan 0.000 0.455 357 C N -1.189 118.206 119.300 0.157 0.000 2.654 357 C HA 0.101 4.561 4.460 0.000 0.000 0.288 357 C C 2.423 177.598 174.990 0.307 0.000 1.578 357 C CA -0.441 58.723 59.018 0.244 0.000 1.941 357 C CB -0.453 27.372 27.740 0.141 0.000 1.856 357 C HN 0.280 nan 8.230 nan 0.000 0.706 358 L N 0.762 122.104 121.223 0.198 0.000 2.127 358 L HA -0.193 4.147 4.340 0.000 0.000 0.211 358 L C 2.513 179.412 176.870 0.048 0.000 1.089 358 L CA 1.554 56.468 54.840 0.124 0.000 0.757 358 L CB -0.768 41.312 42.059 0.036 0.000 0.899 358 L HN 0.606 nan 8.230 nan 0.000 0.434 359 H N -1.108 118.053 119.070 0.152 0.000 2.348 359 H HA 0.111 4.668 4.556 0.000 0.000 0.306 359 H C 2.157 177.591 175.328 0.176 0.000 1.034 359 H CA 1.060 57.190 56.048 0.136 0.000 1.395 359 H CB -0.409 29.392 29.762 0.065 0.000 1.495 359 H HN 0.167 nan 8.280 nan 0.000 0.616 360 G N 0.225 109.210 108.800 0.308 0.000 2.469 360 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 360 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 360 G C 1.546 176.645 174.900 0.331 0.000 1.136 360 G CA 1.032 46.287 45.100 0.259 0.000 0.759 360 G HN 0.316 nan 8.290 nan 0.000 0.562 361 F N 0.849 120.942 119.950 0.239 0.000 2.298 361 F HA 0.242 4.769 4.527 0.000 0.000 0.282 361 F C 2.343 178.366 175.800 0.371 0.000 1.045 361 F CA 0.887 59.066 58.000 0.299 0.000 1.280 361 F CB -0.094 39.075 39.000 0.281 0.000 1.114 361 F HN 0.109 nan 8.300 nan 0.000 0.546 362 N N 0.173 119.145 118.700 0.452 0.000 2.459 362 N HA -0.141 4.599 4.740 0.000 0.000 0.181 362 N C 0.935 176.595 175.510 0.250 0.000 1.046 362 N CA 0.882 54.149 53.050 0.362 0.000 0.904 362 N CB -0.096 38.650 38.487 0.431 0.000 0.964 362 N HN 0.185 nan 8.380 nan 0.000 0.444 363 D N -0.094 120.447 120.400 0.235 0.000 2.218 363 D HA -0.059 4.581 4.640 0.000 0.000 0.204 363 D C 1.571 177.943 176.300 0.119 0.000 0.976 363 D CA 0.843 54.950 54.000 0.178 0.000 0.853 363 D CB -0.123 40.831 40.800 0.257 0.000 0.939 363 D HN 0.107 nan 8.370 nan 0.000 0.481 364 S N 0.388 116.169 115.700 0.135 0.000 2.423 364 S HA -0.105 4.365 4.470 0.000 0.000 0.231 364 S C 1.336 175.929 174.600 -0.012 0.000 1.014 364 S CA 0.635 58.895 58.200 0.100 0.000 0.965 364 S CB 0.031 63.154 63.200 -0.128 0.000 0.785 364 S HN 0.257 nan 8.310 nan 0.000 0.495 365 D N 1.534 121.905 120.400 -0.048 0.000 2.224 365 D HA 0.019 4.659 4.640 0.000 0.000 0.205 365 D C 1.833 178.047 176.300 -0.144 0.000 0.965 365 D CA 0.519 54.461 54.000 -0.097 0.000 0.852 365 D CB -0.191 40.594 40.800 -0.025 0.000 0.947 365 D HN 0.329 nan 8.370 nan 0.000 0.494 366 L N -0.101 121.012 121.223 -0.182 0.000 2.012 366 L HA -0.226 4.114 4.340 0.000 0.000 0.210 366 L C 2.400 179.108 176.870 -0.270 0.000 1.073 366 L CA 1.283 55.956 54.840 -0.277 0.000 0.748 366 L CB -0.592 41.231 42.059 -0.394 0.000 0.891 366 L HN 0.108 nan 8.230 nan 0.000 0.431 367 Y N -0.623 119.666 120.300 -0.019 0.000 2.293 367 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 367 Y C 2.606 178.475 175.900 -0.053 0.000 1.137 367 Y CA 0.738 58.824 58.100 -0.023 0.000 1.202 367 Y CB -0.531 37.913 38.460 -0.028 0.000 0.990 367 Y HN 0.141 nan 8.280 nan 0.000 0.537 368 A N 0.550 123.388 122.820 0.030 0.000 1.930 368 A HA -0.163 4.157 4.320 0.000 0.000 0.217 368 A C 2.185 179.719 177.584 -0.082 0.000 1.175 368 A CA 1.393 53.400 52.037 -0.050 0.000 0.627 368 A CB -0.462 18.460 19.000 -0.130 0.000 0.815 368 A HN 0.390 nan 8.150 nan 0.000 0.443 369 R N -0.220 120.215 120.500 -0.108 0.000 2.062 369 R HA -0.107 4.233 4.340 0.000 0.000 0.231 369 R C 2.161 178.436 176.300 -0.043 0.000 1.136 369 R CA 1.598 57.628 56.100 -0.118 0.000 0.948 369 R CB -0.399 29.818 30.300 -0.138 0.000 0.845 369 R HN 0.649 nan 8.270 nan 0.000 0.430 370 E N 0.636 120.837 120.200 0.001 0.000 2.085 370 E HA -0.205 4.145 4.350 0.000 0.000 0.194 370 E C 2.035 178.664 176.600 0.049 0.000 0.994 370 E CA 1.192 57.623 56.400 0.052 0.000 0.801 370 E CB -0.166 29.583 29.700 0.083 0.000 0.743 370 E HN 0.379 nan 8.360 nan 0.000 0.453 371 A N 0.812 123.654 122.820 0.037 0.000 2.024 371 A HA -0.171 4.149 4.320 0.000 0.000 0.220 371 A C 2.077 179.677 177.584 0.027 0.000 1.164 371 A CA 1.300 53.353 52.037 0.027 0.000 0.643 371 A CB -0.345 18.662 19.000 0.011 0.000 0.806 371 A HN 0.167 nan 8.150 nan 0.000 0.451 372 M N -1.251 118.368 119.600 0.031 0.000 2.334 372 M HA -0.096 4.384 4.480 0.000 0.000 0.266 372 M C 2.143 178.563 176.300 0.200 0.000 1.082 372 M CA 0.560 55.920 55.300 0.100 0.000 1.141 372 M CB -0.194 32.435 32.600 0.048 0.000 1.380 372 M HN 0.363 nan 8.290 nan 0.000 0.440 373 Q N 0.860 120.733 119.800 0.122 0.000 2.118 373 Q HA -0.243 4.097 4.340 0.000 0.000 0.211 373 Q C 1.360 177.480 176.000 0.201 0.000 0.998 373 Q CA 1.928 57.821 55.803 0.150 0.000 0.872 373 Q CB -1.171 27.627 28.738 0.099 0.000 0.925 373 Q HN 0.675 nan 8.270 nan 0.000 0.414 374 N N -0.441 118.354 118.700 0.159 0.000 2.289 374 N HA -0.142 4.599 4.740 0.000 0.000 0.184 374 N C 1.486 177.103 175.510 0.178 0.000 1.016 374 N CA 0.517 53.658 53.050 0.152 0.000 0.872 374 N CB -0.189 38.361 38.487 0.104 0.000 0.973 374 N HN 0.097 nan 8.380 nan 0.000 0.433 375 F N 0.248 120.173 119.950 -0.041 0.000 2.259 375 F HA -0.056 4.471 4.527 0.000 0.000 0.298 375 F C 1.150 176.714 175.800 -0.393 0.000 1.088 375 F CA 1.070 58.932 58.000 -0.230 0.000 1.358 375 F CB -0.119 38.675 39.000 -0.344 0.000 1.040 375 F HN 0.037 nan 8.300 nan 0.000 0.505 376 Y N -2.753 117.443 120.300 -0.173 0.000 2.479 376 Y HA -0.030 4.520 4.550 0.000 0.000 0.283 376 Y C 2.190 178.039 175.900 -0.085 0.000 1.109 376 Y CA 0.877 58.737 58.100 -0.400 0.000 1.239 376 Y CB -1.046 37.047 38.460 -0.611 0.000 1.108 376 Y HN 0.066 nan 8.280 nan 0.000 0.548 377 Y N 2.121 122.486 120.300 0.109 0.000 2.114 377 Y HA -0.318 4.232 4.550 0.000 0.000 0.282 377 Y C 1.988 177.953 175.900 0.108 0.000 1.165 377 Y CA 2.013 60.187 58.100 0.123 0.000 1.148 377 Y CB -0.194 38.314 38.460 0.080 0.000 0.972 377 Y HN 0.303 nan 8.280 nan 0.000 0.504 378 D N -1.253 119.132 120.400 -0.025 0.000 2.352 378 D HA 0.093 4.733 4.640 0.000 0.000 0.232 378 D C 1.682 177.935 176.300 -0.079 0.000 1.055 378 D CA 0.937 54.885 54.000 -0.088 0.000 0.891 378 D CB -0.266 40.549 40.800 0.024 0.000 0.897 378 D HN 0.533 nan 8.370 nan 0.000 0.529 379 G N -0.751 108.032 108.800 -0.029 0.000 2.234 379 G HA2 -0.377 3.583 3.960 0.000 0.000 0.235 379 G HA3 -0.377 3.583 3.960 0.000 0.000 0.235 379 G C 1.310 176.180 174.900 -0.050 0.000 0.997 379 G CA 0.504 45.655 45.100 0.085 0.000 0.623 379 G HN 0.350 nan 8.290 nan 0.000 0.514 380 T N 0.974 115.396 114.554 -0.219 0.000 2.597 380 T HA -0.078 4.272 4.350 0.000 0.000 0.267 380 T C 2.541 176.787 174.700 -0.758 0.000 1.053 380 T CA 2.694 64.561 62.100 -0.388 0.000 1.165 380 T CB -0.892 67.746 68.868 -0.382 0.000 0.863 380 T HN 1.155 nan 8.240 nan 0.000 0.427 381 G N -0.267 107.677 108.800 -1.426 0.000 2.450 381 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 381 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 381 G C 1.214 175.516 174.900 -0.997 0.000 1.130 381 G CA 0.453 44.242 45.100 -2.186 0.000 0.760 381 G HN 0.630 nan 8.290 nan 0.000 0.557 382 W N 0.548 121.685 121.300 -0.272 0.000 2.525 382 W HA 0.118 4.778 4.660 0.000 0.000 0.259 382 W C 1.718 178.262 176.519 0.041 0.000 1.253 382 W CA 0.468 57.856 57.345 0.072 0.000 1.262 382 W CB 0.330 29.854 29.460 0.106 0.000 1.122 382 W HN 0.146 nan 8.180 nan 0.000 0.607 383 D N -1.559 118.889 120.400 0.080 0.000 2.597 383 D HA -0.059 4.581 4.640 0.000 0.000 0.261 383 D C 1.194 177.497 176.300 0.005 0.000 1.023 383 D CA 0.910 54.946 54.000 0.059 0.000 0.927 383 D CB -0.468 40.344 40.800 0.021 0.000 1.168 383 D HN -0.042 nan 8.370 nan 0.000 0.491 384 D N 1.288 121.623 120.400 -0.109 0.000 2.350 384 D HA -0.005 4.635 4.640 0.000 0.000 0.213 384 D C 0.472 176.831 176.300 0.098 0.000 1.031 384 D CA 0.117 54.099 54.000 -0.029 0.000 0.861 384 D CB 0.033 40.810 40.800 -0.038 0.000 0.926 384 D HN 0.471 nan 8.370 nan 0.000 0.520 385 E N 0.779 121.010 120.200 0.051 0.000 2.415 385 E HA 0.006 4.356 4.350 0.000 0.000 0.262 385 E C -0.297 176.402 176.600 0.165 0.000 1.038 385 E CA 0.148 56.692 56.400 0.241 0.000 0.921 385 E CB 0.473 30.300 29.700 0.211 0.000 0.950 385 E HN 0.039 nan 8.360 nan 0.000 0.438 386 Q N 2.898 122.780 119.800 0.136 0.000 2.644 386 Q HA 0.288 4.628 4.340 0.000 0.000 0.245 386 Q C -0.516 175.536 176.000 0.086 0.000 1.064 386 Q CA -0.325 55.535 55.803 0.095 0.000 0.860 386 Q CB 0.905 29.680 28.738 0.062 0.000 1.145 386 Q HN 0.491 nan 8.270 nan 0.000 0.515 387 L N 1.436 122.723 121.223 0.107 0.000 2.464 387 L HA 0.402 4.743 4.340 0.000 0.000 0.264 387 L C 0.644 177.563 176.870 0.082 0.000 1.199 387 L CA -0.406 54.494 54.840 0.099 0.000 0.818 387 L CB 0.229 42.364 42.059 0.125 0.000 1.102 387 L HN 0.245 nan 8.230 nan 0.000 0.473 388 V N -1.728 118.231 119.914 0.075 0.000 3.105 388 V HA 0.625 4.745 4.120 0.000 0.000 0.311 388 V C 0.880 177.016 176.094 0.070 0.000 1.282 388 V CA -0.141 62.198 62.300 0.064 0.000 1.065 388 V CB 0.873 32.727 31.823 0.052 0.000 1.136 388 V HN 0.795 nan 8.190 nan 0.000 0.469 389 A N 0.532 123.386 122.820 0.056 0.000 1.884 389 A HA -0.212 4.108 4.320 0.000 0.000 0.219 389 A C 2.177 179.804 177.584 0.071 0.000 1.197 389 A CA 3.710 55.776 52.037 0.048 0.000 0.637 389 A CB -1.733 17.283 19.000 0.026 0.000 0.827 389 A HN 1.653 nan 8.150 nan 0.000 0.450 390 T N -2.461 112.151 114.554 0.096 0.000 2.929 390 T HA -0.106 4.244 4.350 0.000 0.000 0.271 390 T C 0.942 175.753 174.700 0.184 0.000 1.085 390 T CA 1.333 63.531 62.100 0.164 0.000 1.125 390 T CB -0.417 68.552 68.868 0.167 0.000 0.874 390 T HN 0.420 nan 8.240 nan 0.000 0.494 391 D N 0.743 121.223 120.400 0.133 0.000 2.371 391 D HA 0.103 4.743 4.640 0.000 0.000 0.234 391 D C 1.552 177.947 176.300 0.158 0.000 1.049 391 D CA -0.018 54.060 54.000 0.129 0.000 0.907 391 D CB -0.162 40.697 40.800 0.099 0.000 0.891 391 D HN 0.398 nan 8.370 nan 0.000 0.531 392 I N 0.297 120.971 120.570 0.173 0.000 2.454 392 I HA -0.236 3.934 4.170 0.000 0.000 0.254 392 I C 1.874 178.131 176.117 0.233 0.000 1.156 392 I CA 1.152 62.555 61.300 0.172 0.000 1.433 392 I CB 0.049 38.127 38.000 0.130 0.000 1.082 392 I HN -0.200 nan 8.210 nan 0.000 0.432 393 S N 1.819 117.704 115.700 0.308 0.000 2.335 393 S HA -0.019 4.451 4.470 0.000 0.000 0.216 393 S C -0.387 174.473 174.600 0.433 0.000 1.032 393 S CA 1.666 60.093 58.200 0.379 0.000 1.000 393 S CB -1.456 62.005 63.200 0.436 0.000 0.928 393 S HN 0.437 nan 8.310 nan 0.000 0.434 394 P HA -0.056 nan 4.420 nan 0.000 0.216 394 P C 1.372 178.792 177.300 0.200 0.000 1.150 394 P CA 1.090 64.421 63.100 0.385 0.000 0.837 394 P CB -0.229 31.534 31.700 0.105 0.000 0.786 395 I N -0.181 120.455 120.570 0.110 0.000 2.226 395 I HA -0.200 3.970 4.170 0.000 0.000 0.245 395 I C 2.307 178.461 176.117 0.061 0.000 1.100 395 I CA 1.771 63.088 61.300 0.029 0.000 1.374 395 I CB -1.206 36.877 38.000 0.137 0.000 1.057 395 I HN -0.004 nan 8.210 nan 0.000 0.413 396 T N 0.453 115.092 114.554 0.141 0.000 2.833 396 T HA -0.218 4.132 4.350 0.000 0.000 0.269 396 T C 1.512 176.285 174.700 0.121 0.000 1.054 396 T CA 1.294 63.475 62.100 0.136 0.000 1.135 396 T CB -0.331 68.635 68.868 0.163 0.000 0.869 396 T HN 0.596 nan 8.240 nan 0.000 0.466 397 W N 2.439 123.721 121.300 -0.030 0.000 2.409 397 W HA -0.079 4.581 4.660 0.000 0.000 0.299 397 W C 1.886 178.327 176.519 -0.131 0.000 1.203 397 W CA 0.570 57.868 57.345 -0.078 0.000 1.298 397 W CB -0.309 29.105 29.460 -0.077 0.000 1.127 397 W HN 0.164 nan 8.180 nan 0.000 0.528 398 R N 0.636 120.729 120.500 -0.678 0.000 2.096 398 R HA -0.131 4.210 4.340 0.000 0.000 0.235 398 R C 2.371 178.387 176.300 -0.473 0.000 1.127 398 R CA 1.754 57.195 56.100 -1.099 0.000 0.968 398 R CB -0.312 29.245 30.300 -1.239 0.000 0.861 398 R HN 0.184 nan 8.270 nan 0.000 0.440 399 K N 0.670 120.963 120.400 -0.178 0.000 2.025 399 K HA -0.119 4.201 4.320 0.000 0.000 0.207 399 K C 2.174 178.751 176.600 -0.038 0.000 1.049 399 K CA 1.313 57.597 56.287 -0.005 0.000 0.933 399 K CB -0.277 32.270 32.500 0.078 0.000 0.714 399 K HN 0.113 nan 8.250 nan 0.000 0.438 400 L N -0.577 120.622 121.223 -0.039 0.000 2.141 400 L HA 0.024 4.364 4.340 0.000 0.000 0.209 400 L C 2.246 179.097 176.870 -0.031 0.000 1.094 400 L CA 1.780 56.661 54.840 0.069 0.000 0.763 400 L CB -0.824 41.312 42.059 0.128 0.000 0.908 400 L HN -0.035 nan 8.230 nan 0.000 0.437 401 A N -0.271 122.338 122.820 -0.353 0.000 1.930 401 A HA -0.097 4.223 4.320 0.000 0.000 0.217 401 A C 2.413 179.813 177.584 -0.308 0.000 1.175 401 A CA 1.738 53.480 52.037 -0.492 0.000 0.627 401 A CB -0.922 17.578 19.000 -0.833 0.000 0.815 401 A HN 0.547 nan 8.150 nan 0.000 0.443 402 S N -0.491 115.137 115.700 -0.120 0.000 2.383 402 S HA -0.110 4.360 4.470 0.000 0.000 0.227 402 S C 2.060 176.604 174.600 -0.092 0.000 1.026 402 S CA 1.469 59.663 58.200 -0.010 0.000 0.981 402 S CB -0.205 63.036 63.200 0.069 0.000 0.818 402 S HN 0.626 nan 8.310 nan 0.000 0.472 403 R N -0.646 119.772 120.500 -0.136 0.000 2.127 403 R HA 0.056 4.396 4.340 0.000 0.000 0.217 403 R C 1.240 177.236 176.300 -0.507 0.000 1.074 403 R CA 1.017 56.925 56.100 -0.319 0.000 0.991 403 R CB -0.081 29.988 30.300 -0.385 0.000 0.895 403 R HN 0.439 nan 8.270 nan 0.000 0.450 404 W N 1.218 122.464 121.300 -0.089 0.000 3.127 404 W HA 0.159 4.819 4.660 0.000 0.000 0.344 404 W C -0.036 176.444 176.519 -0.065 0.000 1.151 404 W CA -0.888 56.423 57.345 -0.056 0.000 1.765 404 W CB -0.122 29.323 29.460 -0.025 0.000 1.085 404 W HN 0.044 nan 8.180 nan 0.000 0.596 405 N N 0.870 119.534 118.700 -0.060 0.000 2.374 405 N HA -0.010 4.730 4.740 0.000 0.000 0.241 405 N C 0.643 176.226 175.510 0.122 0.000 1.262 405 N CA 0.128 53.122 53.050 -0.092 0.000 0.880 405 N CB 0.529 38.552 38.487 -0.774 0.000 1.105 405 N HN 0.061 nan 8.380 nan 0.000 0.438 406 R N 0.454 121.083 120.500 0.216 0.000 2.356 406 R HA 0.274 4.614 4.340 0.000 0.000 0.234 406 R C 0.062 176.426 176.300 0.106 0.000 0.929 406 R CA 0.022 56.161 56.100 0.065 0.000 1.084 406 R CB -0.140 30.061 30.300 -0.166 0.000 1.105 406 R HN 0.803 nan 8.270 nan 0.000 0.515 407 G N 0.673 109.584 108.800 0.184 0.000 2.352 407 G HA2 0.110 4.070 3.960 0.000 0.000 0.303 407 G HA3 0.110 4.070 3.960 0.000 0.000 0.303 407 G C -1.384 173.700 174.900 0.307 0.000 1.593 407 G CA -1.006 44.209 45.100 0.193 0.000 0.963 407 G HN 0.028 nan 8.290 nan 0.000 0.685 408 I N 1.755 122.465 120.570 0.234 0.000 2.330 408 I HA 0.532 4.702 4.170 0.000 0.000 0.289 408 I C 1.025 177.213 176.117 0.119 0.000 1.001 408 I CA -0.760 60.673 61.300 0.222 0.000 1.193 408 I CB 1.666 39.773 38.000 0.179 0.000 1.345 408 I HN 0.834 nan 8.210 nan 0.000 0.461 409 A N 7.462 130.343 122.820 0.101 0.000 2.511 409 A HA 0.230 4.550 4.320 0.000 0.000 0.242 409 A C 0.169 177.753 177.584 -0.000 0.000 1.069 409 A CA 0.035 52.102 52.037 0.050 0.000 0.763 409 A CB 0.150 19.193 19.000 0.071 0.000 1.001 409 A HN 0.699 nan 8.150 nan 0.000 0.498 410 K N 2.165 122.501 120.400 -0.105 0.000 2.098 410 K HA 0.372 4.692 4.320 0.000 0.000 0.257 410 K C -2.520 173.731 176.600 -0.581 0.000 0.999 410 K CA -1.533 54.617 56.287 -0.228 0.000 0.924 410 K CB 0.323 32.723 32.500 -0.166 0.000 1.028 410 K HN 0.426 nan 8.250 nan 0.000 0.466 411 P HA -0.045 nan 4.420 nan 0.000 0.266 411 P C -0.313 176.334 177.300 -1.088 0.000 1.195 411 P CA -0.006 62.164 63.100 -1.550 0.000 0.768 411 P CB 0.431 31.711 31.700 -0.701 0.000 0.838 412 G N 3.194 111.174 108.800 -1.367 0.000 2.432 412 G HA2 0.254 4.214 3.960 0.000 0.000 0.239 412 G HA3 0.254 4.214 3.960 0.000 0.000 0.239 412 G C -0.361 174.362 174.900 -0.295 0.000 1.291 412 G CA -0.344 44.427 45.100 -0.548 0.000 0.863 412 G HN 0.313 nan 8.290 nan 0.000 0.560 413 R N 0.983 121.379 120.500 -0.174 0.000 2.532 413 R HA 0.494 4.834 4.340 0.000 0.000 0.297 413 R C 0.576 176.842 176.300 -0.056 0.000 0.984 413 R CA -0.358 55.682 56.100 -0.100 0.000 0.884 413 R CB 1.354 31.597 30.300 -0.096 0.000 1.182 413 R HN 1.338 nan 8.270 nan 0.000 0.442 414 G N 0.931 109.713 108.800 -0.029 0.000 2.198 414 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 414 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 414 G C 0.007 174.901 174.900 -0.010 0.000 1.025 414 G CA 0.676 45.766 45.100 -0.016 0.000 0.769 414 G HN 0.659 nan 8.290 nan 0.000 0.507 415 V N -4.510 115.403 119.914 -0.002 0.000 3.182 415 V HA 0.967 5.087 4.120 0.000 0.000 0.308 415 V C 0.566 176.683 176.094 0.038 0.000 1.240 415 V CA -0.776 61.531 62.300 0.012 0.000 1.063 415 V CB 1.315 33.139 31.823 0.001 0.000 1.076 415 V HN 1.867 nan 8.190 nan 0.000 0.446 416 A N 0.467 123.314 122.820 0.046 0.000 2.540 416 A HA 0.545 4.865 4.320 0.000 0.000 0.239 416 A C 1.560 179.205 177.584 0.103 0.000 1.061 416 A CA 0.905 52.978 52.037 0.060 0.000 0.758 416 A CB -0.657 18.371 19.000 0.047 0.000 0.991 416 A HN 2.912 nan 8.150 nan 0.000 0.502 417 G N 0.733 109.602 108.800 0.114 0.000 2.225 417 G HA2 -0.061 3.899 3.960 0.000 0.000 0.254 417 G HA3 -0.061 3.899 3.960 0.000 0.000 0.254 417 G C 1.255 176.321 174.900 0.276 0.000 0.988 417 G CA 1.125 46.336 45.100 0.186 0.000 0.625 417 G HN 1.969 nan 8.290 nan 0.000 0.527 418 A N -0.688 122.239 122.820 0.179 0.000 1.930 418 A HA 0.486 4.806 4.320 0.000 0.000 0.217 418 A C 1.211 178.883 177.584 0.148 0.000 1.175 418 A CA 2.026 54.145 52.037 0.136 0.000 0.627 418 A CB 0.078 19.100 19.000 0.037 0.000 0.815 418 A HN 1.176 nan 8.150 nan 0.000 0.443 419 V N 0.073 120.058 119.914 0.118 0.000 2.487 419 V HA 0.211 4.331 4.120 0.000 0.000 0.298 419 V C 0.409 176.553 176.094 0.084 0.000 1.028 419 V CA -0.663 61.698 62.300 0.102 0.000 0.860 419 V CB 1.695 33.565 31.823 0.078 0.000 0.991 419 V HN 0.427 nan 8.190 nan 0.000 0.427 420 K N 1.754 122.201 120.400 0.079 0.000 2.305 420 K HA 0.021 4.341 4.320 0.000 0.000 0.199 420 K C 0.304 176.880 176.600 -0.041 0.000 1.047 420 K CA 0.865 57.165 56.287 0.022 0.000 0.976 420 K CB 0.207 32.719 32.500 0.021 0.000 0.765 420 K HN 0.860 nan 8.250 nan 0.000 0.474 421 D N 0.948 121.365 120.400 0.029 0.000 2.892 421 D HA -0.021 4.619 4.640 0.000 0.000 0.291 421 D C 0.059 176.489 176.300 0.216 0.000 1.341 421 D CA -0.392 53.656 54.000 0.080 0.000 0.844 421 D CB -0.249 40.709 40.800 0.263 0.000 1.093 421 D HN -0.060 nan 8.370 nan 0.000 0.480 422 T N -2.817 111.797 114.554 0.099 0.000 2.860 422 T HA 0.195 4.545 4.350 0.000 0.000 0.299 422 T C 1.586 176.432 174.700 0.243 0.000 1.045 422 T CA 0.008 62.195 62.100 0.144 0.000 1.071 422 T CB 1.515 70.430 68.868 0.078 0.000 0.985 422 T HN 0.081 nan 8.240 nan 0.000 0.537 423 S N 1.433 117.263 115.700 0.216 0.000 2.423 423 S HA -0.067 4.403 4.470 0.000 0.000 0.231 423 S C 2.001 176.706 174.600 0.174 0.000 1.014 423 S CA 0.415 58.754 58.200 0.231 0.000 0.965 423 S CB -0.839 62.435 63.200 0.123 0.000 0.785 423 S HN 0.643 nan 8.310 nan 0.000 0.495 424 L N 0.541 121.828 121.223 0.107 0.000 2.046 424 L HA 0.015 4.355 4.340 0.000 0.000 0.208 424 L C 2.560 179.456 176.870 0.043 0.000 1.077 424 L CA 1.345 56.225 54.840 0.067 0.000 0.747 424 L CB -0.413 41.674 42.059 0.048 0.000 0.896 424 L HN 0.333 nan 8.230 nan 0.000 0.432 425 I N -1.278 119.293 120.570 0.002 0.000 2.315 425 I HA -0.301 3.869 4.170 0.000 0.000 0.248 425 I C 2.170 178.200 176.117 -0.144 0.000 1.117 425 I CA 1.378 62.615 61.300 -0.105 0.000 1.404 425 I CB -0.152 37.726 38.000 -0.204 0.000 1.071 425 I HN 0.107 nan 8.210 nan 0.000 0.419 426 F N 0.970 120.928 119.950 0.013 0.000 2.234 426 F HA -0.179 4.348 4.527 0.000 0.000 0.299 426 F C 2.554 178.357 175.800 0.005 0.000 1.087 426 F CA 1.223 59.227 58.000 0.007 0.000 1.340 426 F CB -0.251 38.753 39.000 0.007 0.000 1.031 426 F HN -0.048 nan 8.300 nan 0.000 0.500 427 K N 0.655 121.156 120.400 0.168 0.000 2.025 427 K HA -0.217 4.103 4.320 0.000 0.000 0.207 427 K C 1.903 178.538 176.600 0.058 0.000 1.049 427 K CA 1.692 58.038 56.287 0.098 0.000 0.933 427 K CB -0.245 32.298 32.500 0.072 0.000 0.714 427 K HN 0.312 nan 8.250 nan 0.000 0.438 428 Q N -0.138 119.682 119.800 0.034 0.000 2.084 428 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 428 Q C 2.071 178.075 176.000 0.007 0.000 0.978 428 Q CA 2.152 57.963 55.803 0.013 0.000 0.844 428 Q CB -0.138 28.599 28.738 -0.001 0.000 0.898 428 Q HN 0.388 nan 8.270 nan 0.000 0.426 429 T N 1.002 115.554 114.554 -0.003 0.000 2.746 429 T HA -0.143 4.207 4.350 0.000 0.000 0.267 429 T C 1.959 176.673 174.700 0.023 0.000 1.039 429 T CA 1.182 63.276 62.100 -0.010 0.000 1.142 429 T CB -0.309 68.535 68.868 -0.040 0.000 0.866 429 T HN 0.399 nan 8.240 nan 0.000 0.444 430 A N 2.001 124.855 122.820 0.057 0.000 1.940 430 A HA -0.147 4.173 4.320 0.000 0.000 0.219 430 A C 1.944 179.544 177.584 0.028 0.000 1.176 430 A CA 1.624 53.693 52.037 0.053 0.000 0.631 430 A CB -0.562 18.478 19.000 0.067 0.000 0.814 430 A HN 0.327 nan 8.150 nan 0.000 0.446 431 D N -1.420 118.994 120.400 0.023 0.000 2.378 431 D HA 0.232 4.872 4.640 0.000 0.000 0.227 431 D C 1.410 177.713 176.300 0.005 0.000 1.012 431 D CA 1.220 55.228 54.000 0.013 0.000 0.905 431 D CB -0.014 40.792 40.800 0.011 0.000 0.895 431 D HN 0.643 nan 8.370 nan 0.000 0.532 432 G N 0.546 109.347 108.800 0.002 0.000 2.176 432 G HA2 -0.280 3.681 3.960 0.000 0.000 0.232 432 G HA3 -0.280 3.681 3.960 0.000 0.000 0.232 432 G C 0.239 175.133 174.900 -0.009 0.000 0.986 432 G CA -0.319 44.777 45.100 -0.006 0.000 0.643 432 G HN 0.313 nan 8.290 nan 0.000 0.522 433 K N 1.307 121.704 120.400 -0.005 0.000 2.312 433 K HA 0.455 4.776 4.320 0.000 0.000 0.287 433 K C 0.940 177.537 176.600 -0.006 0.000 1.062 433 K CA -0.409 55.879 56.287 0.001 0.000 0.934 433 K CB 0.853 33.357 32.500 0.006 0.000 1.027 433 K HN 0.308 nan 8.250 nan 0.000 0.478 434 R N 2.482 122.986 120.500 0.007 0.000 2.583 434 R HA 0.206 4.546 4.340 0.000 0.000 0.268 434 R C -2.117 174.239 176.300 0.093 0.000 1.101 434 R CA -1.709 54.393 56.100 0.003 0.000 1.180 434 R CB -0.164 30.141 30.300 0.008 0.000 1.128 434 R HN 0.374 nan 8.270 nan 0.000 0.568 435 P HA 0.047 nan 4.420 nan 0.000 0.265 435 P C -0.481 176.948 177.300 0.215 0.000 1.193 435 P CA 0.228 63.439 63.100 0.186 0.000 0.765 435 P CB 0.853 32.703 31.700 0.251 0.000 0.823 436 G N 0.363 109.235 108.800 0.120 0.000 3.262 436 G HA2 0.366 4.326 3.960 0.000 0.000 0.229 436 G HA3 0.366 4.326 3.960 0.000 0.000 0.229 436 G C -1.089 173.896 174.900 0.141 0.000 1.280 436 G CA -0.071 45.096 45.100 0.112 0.000 0.951 436 G HN 0.461 nan 8.290 nan 0.000 0.589 437 Y N -0.469 119.823 120.300 -0.014 0.000 3.087 437 Y HA 0.439 4.989 4.550 0.000 0.000 0.227 437 Y C 0.674 176.570 175.900 -0.008 0.000 1.015 437 Y CA 0.159 58.246 58.100 -0.022 0.000 1.399 437 Y CB 0.260 38.703 38.460 -0.028 0.000 1.483 437 Y HN 0.243 nan 8.280 nan 0.000 0.420 438 K N 2.283 122.618 120.400 -0.108 0.000 2.339 438 K HA 0.388 4.708 4.320 0.000 0.000 0.286 438 K C -0.688 175.850 176.600 -0.104 0.000 1.050 438 K CA -0.389 55.781 56.287 -0.195 0.000 0.956 438 K CB 1.668 34.140 32.500 -0.046 0.000 0.990 438 K HN -0.026 nan 8.250 nan 0.000 0.475 439 V N 3.545 123.384 119.914 -0.124 0.000 2.529 439 V HA -0.042 4.078 4.120 0.000 0.000 0.292 439 V C 0.749 176.813 176.094 -0.050 0.000 1.028 439 V CA 0.046 62.305 62.300 -0.068 0.000 1.074 439 V CB 0.419 32.207 31.823 -0.059 0.000 0.958 439 V HN 0.740 nan 8.190 nan 0.000 0.481 440 E N 4.173 124.352 120.200 -0.036 0.000 2.384 440 E HA 0.122 4.472 4.350 0.000 0.000 0.266 440 E C -0.216 176.347 176.600 -0.062 0.000 1.012 440 E CA -0.197 56.180 56.400 -0.039 0.000 0.901 440 E CB 0.590 30.273 29.700 -0.029 0.000 0.967 440 E HN 0.673 nan 8.360 nan 0.000 0.435 441 Q N 3.168 122.923 119.800 -0.075 0.000 2.214 441 Q HA 0.579 4.919 4.340 0.000 0.000 0.251 441 Q C -0.123 175.789 176.000 -0.146 0.000 0.936 441 Q CA -0.596 55.136 55.803 -0.118 0.000 0.894 441 Q CB 1.630 30.303 28.738 -0.108 0.000 1.252 441 Q HN 0.563 nan 8.270 nan 0.000 0.448 442 I N 0.000 120.430 120.570 -0.233 0.000 2.984 442 I HA 0.000 4.170 4.170 0.000 0.000 0.288 442 I CA 0.000 61.142 61.300 -0.263 0.000 1.566 442 I CB 0.000 37.901 38.000 -0.164 0.000 1.214 442 I HN 0.000 nan 8.210 nan 0.000 0.494