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 1z03_1_C 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 0.000 176.133 176.117 0.027 0.000 1.063 16 I CA 0.000 61.319 61.300 0.032 0.000 1.566 16 I CB 0.000 38.023 38.000 0.039 0.000 1.214 17 S N 2.927 118.644 115.700 0.028 0.000 2.584 17 S HA 0.223 4.690 4.470 -0.005 0.000 0.273 17 S C 0.629 175.246 174.600 0.029 0.000 1.311 17 S CA -0.215 58.000 58.200 0.025 0.000 1.034 17 S CB 0.897 64.111 63.200 0.022 0.000 0.939 17 S HN 0.563 nan 8.310 nan 0.000 0.513 18 D N 3.164 123.578 120.400 0.024 0.000 2.363 18 D HA 0.133 4.770 4.640 -0.005 0.000 0.220 18 D C 1.467 177.783 176.300 0.027 0.000 0.994 18 D CA 0.701 54.716 54.000 0.025 0.000 0.890 18 D CB -0.143 40.668 40.800 0.020 0.000 0.906 18 D HN 0.555 nan 8.370 nan 0.000 0.530 19 A N 0.878 123.714 122.820 0.027 0.000 2.251 19 A HA 0.008 4.325 4.320 -0.005 0.000 0.209 19 A C 1.048 178.654 177.584 0.037 0.000 1.187 19 A CA -0.267 51.787 52.037 0.028 0.000 0.823 19 A CB -0.352 18.662 19.000 0.024 0.000 0.846 19 A HN 0.209 nan 8.150 nan 0.000 0.486 20 R N -1.231 119.295 120.500 0.043 0.000 2.594 20 R HA 0.560 4.897 4.340 -0.005 0.000 0.272 20 R C 0.897 177.236 176.300 0.065 0.000 1.074 20 R CA 0.289 56.423 56.100 0.057 0.000 1.105 20 R CB 0.604 30.943 30.300 0.065 0.000 1.008 20 R HN -0.034 nan 8.270 nan 0.000 0.472 21 A N 2.876 125.743 122.820 0.077 0.000 1.969 21 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 21 A C 0.883 178.531 177.584 0.106 0.000 1.169 21 A CA 1.313 53.403 52.037 0.087 0.000 0.635 21 A CB -0.914 18.144 19.000 0.097 0.000 0.810 21 A HN 0.969 nan 8.150 nan 0.000 0.445 22 N N 1.261 120.037 118.700 0.127 0.000 3.245 22 N HA 0.081 4.818 4.740 -0.005 0.000 0.296 22 N C -0.146 175.424 175.510 0.099 0.000 1.254 22 N CA -0.256 52.887 53.050 0.155 0.000 1.190 22 N CB -0.307 38.323 38.487 0.239 0.000 1.460 22 N HN 0.687 nan 8.380 nan 0.000 0.538 23 N N 0.077 118.815 118.700 0.063 0.000 2.317 23 N HA 0.092 4.829 4.740 -0.005 0.000 0.245 23 N C 1.042 176.555 175.510 0.005 0.000 1.294 23 N CA -0.481 52.590 53.050 0.035 0.000 0.924 23 N CB 0.690 39.193 38.487 0.027 0.000 1.186 23 N HN 0.231 nan 8.380 nan 0.000 0.495 24 A N 0.470 123.288 122.820 -0.003 0.000 1.892 24 A HA -0.248 4.069 4.320 -0.005 0.000 0.218 24 A C 2.202 179.753 177.584 -0.054 0.000 1.188 24 A CA 1.470 53.492 52.037 -0.025 0.000 0.631 24 A CB -0.742 18.250 19.000 -0.014 0.000 0.822 24 A HN 0.779 nan 8.150 nan 0.000 0.447 25 K N -0.617 119.760 120.400 -0.038 0.000 2.026 25 K HA -0.125 4.192 4.320 -0.005 0.000 0.208 25 K C 2.058 178.610 176.600 -0.079 0.000 1.048 25 K CA 2.143 58.403 56.287 -0.046 0.000 0.929 25 K CB -0.850 31.639 32.500 -0.020 0.000 0.713 25 K HN 0.477 nan 8.250 nan 0.000 0.439 26 T N 1.993 116.507 114.554 -0.067 0.000 2.674 26 T HA -0.135 4.212 4.350 -0.005 0.000 0.265 26 T C 1.966 176.456 174.700 -0.350 0.000 1.039 26 T CA 1.445 63.492 62.100 -0.088 0.000 1.150 26 T CB -0.143 68.740 68.868 0.025 0.000 0.864 26 T HN 0.392 nan 8.240 nan 0.000 0.427 27 Q N 1.116 120.687 119.800 -0.382 0.000 2.135 27 Q HA -0.118 4.219 4.340 -0.005 0.000 0.204 27 Q C 2.657 178.277 176.000 -0.632 0.000 0.981 27 Q CA 1.697 57.066 55.803 -0.722 0.000 0.856 27 Q CB -0.396 28.201 28.738 -0.236 0.000 0.902 27 Q HN 0.664 nan 8.270 nan 0.000 0.425 28 S N 0.193 115.704 115.700 -0.314 0.000 2.507 28 S HA -0.142 4.325 4.470 -0.005 0.000 0.235 28 S C 1.587 176.074 174.600 -0.188 0.000 0.988 28 S CA 0.763 58.846 58.200 -0.194 0.000 0.944 28 S CB -0.044 63.091 63.200 -0.109 0.000 0.762 28 S HN 0.355 nan 8.310 nan 0.000 0.526 29 Q N 0.127 119.773 119.800 -0.257 0.000 2.425 29 Q HA 0.090 4.428 4.340 -0.005 0.000 0.204 29 Q C -0.301 175.680 176.000 -0.031 0.000 0.933 29 Q CA 0.405 56.133 55.803 -0.125 0.000 0.939 29 Q CB 0.061 28.761 28.738 -0.063 0.000 1.044 29 Q HN 1.047 nan 8.270 nan 0.000 0.513 30 Y N -2.872 117.430 120.300 0.005 0.000 2.614 30 Y HA 0.419 4.966 4.550 -0.005 0.000 0.296 30 Y C 0.953 176.875 175.900 0.036 0.000 0.942 30 Y CA -0.850 57.252 58.100 0.004 0.000 1.111 30 Y CB -0.503 37.930 38.460 -0.045 0.000 1.182 30 Y HN -0.190 nan 8.280 nan 0.000 0.624 31 Q N 2.276 122.143 119.800 0.112 0.000 2.083 31 Q HA 0.098 4.435 4.340 -0.005 0.000 0.198 31 Q C -1.037 175.014 176.000 0.085 0.000 0.969 31 Q CA 1.634 57.481 55.803 0.074 0.000 0.838 31 Q CB -0.885 27.859 28.738 0.011 0.000 0.900 31 Q HN 0.374 nan 8.270 nan 0.000 0.436 32 P HA -0.156 nan 4.420 nan 0.000 0.216 32 P C 0.600 178.007 177.300 0.179 0.000 1.150 32 P CA 1.123 64.305 63.100 0.137 0.000 0.837 32 P CB -0.254 31.536 31.700 0.150 0.000 0.786 33 Y N 1.138 121.482 120.300 0.073 0.000 2.181 33 Y HA -0.207 4.340 4.550 -0.005 0.000 0.288 33 Y C 2.012 177.716 175.900 -0.326 0.000 1.146 33 Y CA 1.742 59.824 58.100 -0.031 0.000 1.164 33 Y CB -0.353 38.050 38.460 -0.095 0.000 0.982 33 Y HN -0.183 nan 8.280 nan 0.000 0.515 34 K N -0.308 119.978 120.400 -0.191 0.000 2.209 34 K HA -0.165 4.152 4.320 -0.005 0.000 0.204 34 K C 1.054 177.381 176.600 -0.455 0.000 1.048 34 K CA 1.466 57.422 56.287 -0.551 0.000 0.940 34 K CB -0.099 32.255 32.500 -0.244 0.000 0.729 34 K HN 0.370 nan 8.250 nan 0.000 0.451 35 D N 0.031 120.297 120.400 -0.223 0.000 2.349 35 D HA -0.002 4.635 4.640 -0.005 0.000 0.215 35 D C 0.431 176.659 176.300 -0.120 0.000 1.016 35 D CA 0.349 54.271 54.000 -0.130 0.000 0.870 35 D CB 0.360 41.142 40.800 -0.031 0.000 0.917 35 D HN 0.093 nan 8.370 nan 0.000 0.524 36 A N 0.415 123.092 122.820 -0.237 0.000 3.163 36 A HA 0.541 4.858 4.320 -0.005 0.000 0.283 36 A C 1.769 179.265 177.584 -0.146 0.000 1.412 36 A CA 0.143 52.040 52.037 -0.234 0.000 1.053 36 A CB -0.272 18.377 19.000 -0.585 0.000 1.082 36 A HN 0.083 nan 8.150 nan 0.000 0.639 37 A N -0.370 122.396 122.820 -0.091 0.000 1.940 37 A HA -0.139 4.178 4.320 -0.005 0.000 0.219 37 A C 1.490 179.122 177.584 0.079 0.000 1.176 37 A CA 1.219 53.221 52.037 -0.059 0.000 0.631 37 A CB -0.612 18.334 19.000 -0.090 0.000 0.814 37 A HN 0.800 nan 8.150 nan 0.000 0.446 38 W N -0.598 120.734 121.300 0.052 0.000 3.180 38 W HA 0.398 5.056 4.660 -0.003 0.000 0.254 38 W C 1.271 177.740 176.519 -0.084 0.000 1.318 38 W CA 1.208 58.568 57.345 0.025 0.000 1.608 38 W CB -0.269 29.186 29.460 -0.009 0.000 1.124 38 W HN 0.694 nan 8.180 nan 0.000 0.694 39 G N -0.432 108.409 108.800 0.069 0.000 2.603 39 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.686 39 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.686 39 G C -1.011 173.726 174.900 -0.271 0.000 1.286 39 G CA -1.367 43.506 45.100 -0.379 0.000 0.871 39 G HN -0.051 nan 8.290 nan 0.000 0.568 40 F N 0.260 120.139 119.950 -0.118 0.000 2.404 40 F HA 0.593 5.117 4.527 -0.005 0.000 0.358 40 F C 1.212 177.061 175.800 0.081 0.000 1.120 40 F CA -0.624 57.378 58.000 0.003 0.000 1.144 40 F CB 1.249 40.179 39.000 -0.117 0.000 1.133 40 F HN 0.557 nan 8.300 nan 0.000 0.495 41 I N 3.624 124.365 120.570 0.285 0.000 2.797 41 I HA 0.280 4.448 4.170 -0.005 0.000 0.310 41 I C 0.016 176.154 176.117 0.035 0.000 0.990 41 I CA -0.347 61.027 61.300 0.124 0.000 1.228 41 I CB 0.910 38.929 38.000 0.031 0.000 1.406 41 I HN 0.819 nan 8.210 nan 0.000 0.534 42 N N 2.081 120.563 118.700 -0.364 0.000 2.862 42 N HA -0.180 4.557 4.740 -0.005 0.000 0.246 42 N C -1.325 173.564 175.510 -1.034 0.000 1.111 42 N CA 0.199 52.701 53.050 -0.914 0.000 0.688 42 N CB -1.309 36.799 38.487 -0.632 0.000 1.018 42 N HN 0.567 nan 8.380 nan 0.000 0.556 43 H N -1.730 116.772 119.070 -0.946 0.000 2.946 43 H HA 0.485 5.039 4.556 -0.004 0.000 0.365 43 H C -0.937 174.009 175.328 -0.637 0.000 1.197 43 H CA -0.400 55.304 56.048 -0.572 0.000 1.131 43 H CB 0.749 30.270 29.762 -0.401 0.000 1.849 43 H HN 0.147 nan 8.280 nan 0.000 0.555 44 W N 1.667 122.904 121.300 -0.105 0.000 2.315 44 W HA 0.437 5.095 4.660 -0.004 0.000 0.316 44 W C -0.891 175.465 176.519 -0.273 0.000 1.211 44 W CA -0.005 57.326 57.345 -0.023 0.000 1.201 44 W CB 0.527 30.006 29.460 0.031 0.000 1.184 44 W HN 0.379 nan 8.180 nan 0.000 0.544 45 Y N 3.056 123.504 120.300 0.246 0.000 2.534 45 Y HA 0.348 4.895 4.550 -0.005 0.000 0.345 45 Y C -1.999 173.692 175.900 -0.347 0.000 1.031 45 Y CA -2.949 55.115 58.100 -0.061 0.000 1.022 45 Y CB 2.024 40.382 38.460 -0.169 0.000 1.292 45 Y HN 0.138 nan 8.280 nan 0.000 0.459 46 P HA 0.165 nan 4.420 nan 0.000 0.276 46 P C -0.464 176.169 177.300 -1.112 0.000 1.235 46 P CA 0.286 62.334 63.100 -1.753 0.000 0.772 46 P CB 1.920 31.725 31.700 -3.158 0.000 0.871 47 A N 4.715 127.137 122.820 -0.663 0.000 1.938 47 A HA 0.348 4.665 4.320 -0.005 0.000 0.207 47 A C 0.748 178.354 177.584 0.037 0.000 1.292 47 A CA 0.858 52.793 52.037 -0.170 0.000 0.700 47 A CB -0.040 18.898 19.000 -0.104 0.000 0.947 47 A HN 0.529 nan 8.150 nan 0.000 0.476 48 L N -2.060 119.125 121.223 -0.063 0.000 2.540 48 L HA 0.466 4.803 4.340 -0.005 0.000 0.256 48 L C -1.356 175.491 176.870 -0.039 0.000 1.001 48 L CA -0.843 54.024 54.840 0.044 0.000 0.843 48 L CB 1.994 44.075 42.059 0.036 0.000 1.436 48 L HN 0.285 nan 8.230 nan 0.000 0.410 49 F N -0.242 119.715 119.950 0.012 0.000 2.382 49 F HA 0.156 4.681 4.527 -0.004 0.000 0.331 49 F C 1.705 177.366 175.800 -0.230 0.000 1.121 49 F CA -0.026 57.872 58.000 -0.169 0.000 1.183 49 F CB 1.472 40.182 39.000 -0.483 0.000 1.207 49 F HN 0.533 nan 8.300 nan 0.000 0.555 50 T N -0.085 114.516 114.554 0.077 0.000 2.737 50 T HA -0.284 4.063 4.350 -0.005 0.000 0.269 50 T C 1.646 176.385 174.700 0.065 0.000 1.040 50 T CA 2.183 64.318 62.100 0.059 0.000 1.142 50 T CB -0.638 68.284 68.868 0.089 0.000 0.861 50 T HN 0.683 nan 8.240 nan 0.000 0.456 51 H N 0.779 119.931 119.070 0.137 0.000 2.561 51 H HA 0.188 4.741 4.556 -0.004 0.000 0.278 51 H C 1.584 176.969 175.328 0.095 0.000 1.014 51 H CA 0.849 56.948 56.048 0.086 0.000 1.211 51 H CB -0.428 29.356 29.762 0.037 0.000 1.365 51 H HN 0.394 nan 8.280 nan 0.000 0.594 52 E N -0.183 120.035 120.200 0.030 0.000 2.479 52 E HA 0.147 4.494 4.350 -0.005 0.000 0.193 52 E C -0.539 176.112 176.600 0.085 0.000 1.049 52 E CA -0.055 56.409 56.400 0.107 0.000 0.870 52 E CB 0.486 30.236 29.700 0.082 0.000 0.944 52 E HN 0.262 nan 8.360 nan 0.000 0.492 53 L N 1.583 122.851 121.223 0.074 0.000 2.529 53 L HA 0.234 4.571 4.340 -0.005 0.000 0.260 53 L C -0.760 176.152 176.870 0.070 0.000 0.997 53 L CA -0.186 54.692 54.840 0.064 0.000 0.885 53 L CB 1.191 43.282 42.059 0.053 0.000 1.185 53 L HN -0.177 nan 8.230 nan 0.000 0.442 54 E N 1.044 121.285 120.200 0.069 0.000 2.322 54 E HA 0.236 4.583 4.350 -0.005 0.000 0.257 54 E C -0.549 176.088 176.600 0.061 0.000 1.155 54 E CA -0.836 55.603 56.400 0.066 0.000 0.936 54 E CB 0.792 30.528 29.700 0.061 0.000 1.130 54 E HN 0.433 nan 8.360 nan 0.000 0.465 55 E N 1.118 121.353 120.200 0.058 0.000 2.558 55 E HA -0.161 4.186 4.350 -0.005 0.000 0.255 55 E C -0.631 176.001 176.600 0.054 0.000 0.968 55 E CA 0.627 57.062 56.400 0.059 0.000 0.939 55 E CB -0.064 29.668 29.700 0.053 0.000 0.921 55 E HN 0.463 nan 8.360 nan 0.000 0.477 56 D N 1.592 122.029 120.400 0.060 0.000 3.046 56 D HA -0.232 4.405 4.640 -0.005 0.000 0.210 56 D C -0.548 175.776 176.300 0.040 0.000 1.124 56 D CA 1.313 55.342 54.000 0.048 0.000 0.986 56 D CB -0.937 39.884 40.800 0.036 0.000 1.118 56 D HN 0.702 nan 8.370 nan 0.000 0.416 57 Q N 0.136 119.964 119.800 0.047 0.000 2.259 57 Q HA 0.469 4.806 4.340 -0.005 0.000 0.249 57 Q C -0.734 175.291 176.000 0.042 0.000 0.914 57 Q CA -0.394 55.432 55.803 0.039 0.000 0.904 57 Q CB 1.342 30.106 28.738 0.043 0.000 1.213 57 Q HN 0.022 nan 8.270 nan 0.000 0.428 58 V N 3.547 123.478 119.914 0.028 0.000 2.495 58 V HA 0.368 4.485 4.120 -0.005 0.000 0.298 58 V C -0.839 175.263 176.094 0.014 0.000 1.031 58 V CA -0.625 61.693 62.300 0.029 0.000 0.871 58 V CB 1.694 33.532 31.823 0.025 0.000 0.988 58 V HN 0.791 nan 8.190 nan 0.000 0.432 59 Q N 2.595 122.402 119.800 0.011 0.000 2.331 59 Q HA 0.712 5.050 4.340 -0.005 0.000 0.272 59 Q C -0.431 175.544 176.000 -0.043 0.000 1.062 59 Q CA -0.154 55.639 55.803 -0.017 0.000 0.806 59 Q CB 2.257 30.988 28.738 -0.013 0.000 1.312 59 Q HN 0.903 nan 8.270 nan 0.000 0.431 60 G N 3.540 112.296 108.800 -0.073 0.000 2.379 60 G HA2 0.714 4.672 3.960 -0.005 0.000 0.327 60 G HA3 0.714 4.672 3.960 -0.005 0.000 0.327 60 G C -0.608 174.163 174.900 -0.215 0.000 1.145 60 G CA -0.502 44.537 45.100 -0.102 0.000 0.905 60 G HN 0.764 nan 8.290 nan 0.000 0.466 61 I N -1.798 118.610 120.570 -0.270 0.000 3.467 61 I HA 0.785 4.952 4.170 -0.005 0.000 0.314 61 I C -1.259 174.673 176.117 -0.309 0.000 1.177 61 I CA -1.363 59.635 61.300 -0.503 0.000 0.943 61 I CB 2.504 40.100 38.000 -0.673 0.000 1.338 61 I HN 0.460 nan 8.210 nan 0.000 0.482 62 Q N 1.518 121.155 119.800 -0.271 0.000 2.268 62 Q HA 0.676 5.013 4.340 -0.005 0.000 0.266 62 Q C -2.144 173.866 176.000 0.018 0.000 1.006 62 Q CA -0.534 55.219 55.803 -0.084 0.000 0.824 62 Q CB 2.815 31.543 28.738 -0.018 0.000 1.306 62 Q HN 0.710 nan 8.270 nan 0.000 0.424 63 I N 2.419 122.939 120.570 -0.083 0.000 2.569 63 I HA 0.289 4.456 4.170 -0.005 0.000 0.290 63 I C -0.112 175.881 176.117 -0.206 0.000 1.088 63 I CA -0.887 60.309 61.300 -0.173 0.000 1.047 63 I CB 2.109 39.937 38.000 -0.287 0.000 1.237 63 I HN 0.895 nan 8.210 nan 0.000 0.421 64 C N 4.943 124.115 119.300 -0.213 0.000 4.356 64 C HA -0.161 4.296 4.460 -0.005 0.000 0.296 64 C C 1.602 176.652 174.990 0.100 0.000 1.424 64 C CA 0.813 59.770 59.018 -0.101 0.000 2.000 64 C CB -2.428 25.204 27.740 -0.181 0.000 1.262 64 C HN 1.358 nan 8.230 nan 0.000 0.789 65 G N -1.963 106.954 108.800 0.195 0.000 2.205 65 G HA2 -0.218 3.740 3.960 -0.005 0.000 0.261 65 G HA3 -0.218 3.740 3.960 -0.005 0.000 0.261 65 G C -0.013 174.922 174.900 0.058 0.000 0.980 65 G CA 0.302 45.574 45.100 0.287 0.000 0.632 65 G HN 1.371 nan 8.290 nan 0.000 0.533 66 V N 3.387 123.283 119.914 -0.031 0.000 2.406 66 V HA 0.451 4.569 4.120 -0.005 0.000 0.272 66 V C -1.458 174.568 176.094 -0.114 0.000 1.043 66 V CA -1.425 60.822 62.300 -0.089 0.000 0.915 66 V CB 1.433 33.155 31.823 -0.167 0.000 0.988 66 V HN 0.237 nan 8.190 nan 0.000 0.466 67 P HA 0.419 nan 4.420 nan 0.000 0.282 67 P C -0.807 176.431 177.300 -0.103 0.000 1.262 67 P CA 0.006 63.061 63.100 -0.074 0.000 0.773 67 P CB 1.100 32.783 31.700 -0.029 0.000 0.879 68 I N 3.055 123.541 120.570 -0.140 0.000 2.545 68 I HA 0.406 4.573 4.170 -0.005 0.000 0.292 68 I C -0.120 175.954 176.117 -0.071 0.000 1.040 68 I CA -1.215 60.005 61.300 -0.134 0.000 1.068 68 I CB 2.715 40.557 38.000 -0.263 0.000 1.251 68 I HN 0.078 nan 8.210 nan 0.000 0.424 69 V N 7.309 127.223 119.914 0.000 0.000 2.555 69 V HA 0.646 4.763 4.120 -0.005 0.000 0.302 69 V C -1.156 174.973 176.094 0.058 0.000 1.038 69 V CA -0.359 61.953 62.300 0.019 0.000 0.887 69 V CB 1.943 33.791 31.823 0.041 0.000 0.991 69 V HN 0.529 nan 8.190 nan 0.000 0.434 70 L N 6.444 127.697 121.223 0.051 0.000 2.370 70 L HA 0.760 5.097 4.340 -0.005 0.000 0.266 70 L C -0.218 176.711 176.870 0.098 0.000 1.002 70 L CA -0.393 54.499 54.840 0.088 0.000 0.818 70 L CB 1.933 44.028 42.059 0.060 0.000 1.325 70 L HN 0.709 nan 8.230 nan 0.000 0.418 71 R N 1.509 122.099 120.500 0.151 0.000 2.604 71 R HA 0.542 4.879 4.340 -0.005 0.000 0.281 71 R C -1.316 175.106 176.300 0.204 0.000 1.020 71 R CA -0.805 55.382 56.100 0.146 0.000 0.899 71 R CB 1.895 32.271 30.300 0.127 0.000 1.205 71 R HN 0.698 nan 8.270 nan 0.000 0.450 72 R N 3.719 124.309 120.500 0.151 0.000 2.255 72 R HA 0.454 4.792 4.340 -0.005 0.000 0.326 72 R C -1.497 174.902 176.300 0.165 0.000 0.986 72 R CA -0.429 55.766 56.100 0.159 0.000 0.847 72 R CB 1.407 31.767 30.300 0.100 0.000 1.111 72 R HN 0.320 nan 8.270 nan 0.000 0.452 73 V N 5.501 125.555 119.914 0.233 0.000 2.525 73 V HA 0.216 4.334 4.120 -0.005 0.000 0.299 73 V C -0.316 175.885 176.094 0.180 0.000 1.034 73 V CA -1.015 61.395 62.300 0.183 0.000 0.863 73 V CB 1.688 33.605 31.823 0.157 0.000 0.999 73 V HN 0.991 nan 8.190 nan 0.000 0.423 74 N N 3.867 122.636 118.700 0.115 0.000 2.727 74 N HA -0.224 4.513 4.740 -0.005 0.000 0.249 74 N C 1.224 176.787 175.510 0.087 0.000 1.048 74 N CA 1.599 54.705 53.050 0.094 0.000 0.714 74 N CB -1.046 37.500 38.487 0.098 0.000 0.959 74 N HN 1.593 nan 8.380 nan 0.000 0.544 75 G N -0.951 107.898 108.800 0.081 0.000 2.267 75 G HA2 -0.382 3.575 3.960 -0.005 0.000 0.257 75 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.257 75 G C 0.052 174.979 174.900 0.044 0.000 0.998 75 G CA 0.963 46.098 45.100 0.059 0.000 0.620 75 G HN 0.667 nan 8.290 nan 0.000 0.529 76 K N 0.632 121.069 120.400 0.062 0.000 2.156 76 K HA 0.617 4.934 4.320 -0.005 0.000 0.271 76 K C -0.050 176.513 176.600 -0.061 0.000 0.995 76 K CA -0.651 55.611 56.287 -0.042 0.000 0.890 76 K CB 1.473 33.916 32.500 -0.095 0.000 1.073 76 K HN 0.020 nan 8.250 nan 0.000 0.454 77 V N 5.319 125.126 119.914 -0.178 0.000 2.439 77 V HA 0.401 4.518 4.120 -0.005 0.000 0.282 77 V C -0.685 175.230 176.094 -0.299 0.000 1.039 77 V CA -0.505 61.740 62.300 -0.091 0.000 0.913 77 V CB 0.572 32.385 31.823 -0.017 0.000 0.983 77 V HN 0.586 nan 8.190 nan 0.000 0.460 78 F N 2.313 122.307 119.950 0.073 0.000 2.546 78 F HA 0.820 5.343 4.527 -0.006 0.000 0.320 78 F C 0.315 176.172 175.800 0.094 0.000 1.076 78 F CA -0.671 57.380 58.000 0.084 0.000 0.928 78 F CB 2.050 41.093 39.000 0.073 0.000 1.189 78 F HN 0.533 nan 8.300 nan 0.000 0.465 79 A N 3.311 126.305 122.820 0.291 0.000 2.359 79 A HA 0.893 5.210 4.320 -0.005 0.000 0.303 79 A C -1.639 176.129 177.584 0.307 0.000 1.066 79 A CA -0.470 51.722 52.037 0.258 0.000 0.730 79 A CB 0.941 20.086 19.000 0.240 0.000 1.211 79 A HN 0.615 nan 8.150 nan 0.000 0.439 80 L N 0.598 121.981 121.223 0.267 0.000 2.303 80 L HA 0.556 4.893 4.340 -0.005 0.000 0.256 80 L C 0.292 177.334 176.870 0.287 0.000 1.034 80 L CA -0.629 54.341 54.840 0.218 0.000 0.832 80 L CB 1.537 43.639 42.059 0.072 0.000 1.403 80 L HN 0.749 nan 8.230 nan 0.000 0.419 81 K N 0.669 121.226 120.400 0.262 0.000 2.412 81 K HA 0.023 4.341 4.320 -0.005 0.000 0.281 81 K C -0.443 176.178 176.600 0.036 0.000 1.027 81 K CA -0.142 56.281 56.287 0.226 0.000 0.989 81 K CB 0.407 33.001 32.500 0.157 0.000 0.935 81 K HN 0.519 nan 8.250 nan 0.000 0.475 82 D N 4.405 124.817 120.400 0.020 0.000 2.801 82 D HA -0.006 4.631 4.640 -0.005 0.000 0.232 82 D C -1.008 175.289 176.300 -0.005 0.000 1.128 82 D CA 0.439 54.440 54.000 0.001 0.000 1.003 82 D CB -0.111 40.687 40.800 -0.003 0.000 1.110 82 D HN 0.461 nan 8.370 nan 0.000 0.477 83 Q N 1.807 121.581 119.800 -0.043 0.000 2.406 83 Q HA 0.169 4.506 4.340 -0.005 0.000 0.244 83 Q C -1.353 174.587 176.000 -0.099 0.000 0.884 83 Q CA -0.697 55.080 55.803 -0.043 0.000 0.813 83 Q CB 0.902 29.623 28.738 -0.029 0.000 1.368 83 Q HN 0.281 nan 8.270 nan 0.000 0.439 84 C N 5.214 124.478 119.300 -0.060 0.000 2.633 84 C HA 0.103 4.560 4.460 -0.005 0.000 0.415 84 C C 1.841 176.830 174.990 -0.002 0.000 1.393 84 C CA -0.276 58.731 59.018 -0.018 0.000 1.700 84 C CB -0.894 26.864 27.740 0.030 0.000 2.541 84 C HN 0.890 nan 8.230 nan 0.000 0.603 85 L N 4.695 125.973 121.223 0.092 0.000 2.551 85 L HA 0.063 4.400 4.340 -0.005 0.000 0.228 85 L C 2.095 179.007 176.870 0.068 0.000 1.153 85 L CA 1.605 56.510 54.840 0.108 0.000 0.851 85 L CB -1.507 40.680 42.059 0.213 0.000 0.959 85 L HN 0.920 nan 8.230 nan 0.000 0.451 86 H N 1.414 120.330 119.070 -0.258 0.000 2.265 86 H HA 0.119 4.672 4.556 -0.005 0.000 0.305 86 H C 0.804 175.942 175.328 -0.318 0.000 1.054 86 H CA 1.316 57.022 56.048 -0.570 0.000 1.296 86 H CB 0.385 29.275 29.762 -1.452 0.000 1.395 86 H HN 0.312 nan 8.280 nan 0.000 0.502 87 R N -0.588 119.631 120.500 -0.469 0.000 2.659 87 R HA 0.157 4.494 4.340 -0.005 0.000 0.418 87 R C 0.421 176.625 176.300 -0.161 0.000 1.076 87 R CA 0.396 56.259 56.100 -0.395 0.000 1.093 87 R CB 1.401 31.362 30.300 -0.565 0.000 1.400 87 R HN 0.655 nan 8.270 nan 0.000 0.583 88 G N 1.459 110.195 108.800 -0.106 0.000 2.168 88 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.257 88 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.257 88 G C 0.414 175.313 174.900 -0.003 0.000 0.997 88 G CA 0.582 45.656 45.100 -0.043 0.000 0.708 88 G HN 0.304 nan 8.290 nan 0.000 0.520 89 V N -2.904 117.009 119.914 -0.001 0.000 3.003 89 V HA 0.684 4.801 4.120 -0.005 0.000 0.305 89 V C 0.877 177.024 176.094 0.089 0.000 1.078 89 V CA -1.108 61.227 62.300 0.059 0.000 1.083 89 V CB 0.934 32.744 31.823 -0.022 0.000 1.039 89 V HN 0.339 nan 8.190 nan 0.000 0.481 90 R N 2.167 122.781 120.500 0.190 0.000 2.298 90 R HA 0.405 4.742 4.340 -0.005 0.000 0.310 90 R C 0.988 177.482 176.300 0.323 0.000 1.068 90 R CA -0.357 55.852 56.100 0.181 0.000 0.957 90 R CB 0.956 31.340 30.300 0.141 0.000 1.003 90 R HN 0.770 nan 8.270 nan 0.000 0.454 91 L N 1.636 122.991 121.223 0.220 0.000 2.191 91 L HA -0.178 4.159 4.340 -0.005 0.000 0.212 91 L C 2.212 179.262 176.870 0.299 0.000 1.103 91 L CA 1.352 56.365 54.840 0.290 0.000 0.769 91 L CB -0.337 41.820 42.059 0.162 0.000 0.908 91 L HN 0.674 nan 8.230 nan 0.000 0.438 92 S N -1.281 114.523 115.700 0.172 0.000 2.561 92 S HA -0.071 4.397 4.470 -0.005 0.000 0.225 92 S C 1.552 176.164 174.600 0.020 0.000 0.977 92 S CA 0.293 58.541 58.200 0.079 0.000 0.926 92 S CB -0.147 63.069 63.200 0.027 0.000 0.769 92 S HN 0.458 nan 8.310 nan 0.000 0.533 93 E N 1.141 121.365 120.200 0.040 0.000 2.152 93 E HA 0.059 4.406 4.350 -0.005 0.000 0.192 93 E C 0.774 177.139 176.600 -0.392 0.000 0.983 93 E CA 0.680 56.990 56.400 -0.151 0.000 0.818 93 E CB 0.098 29.724 29.700 -0.124 0.000 0.758 93 E HN 0.439 nan 8.360 nan 0.000 0.467 94 K N 0.915 120.995 120.400 -0.534 0.000 2.950 94 K HA 0.214 4.531 4.320 -0.005 0.000 0.199 94 K C -2.888 173.601 176.600 -0.184 0.000 1.144 94 K CA -2.005 53.952 56.287 -0.550 0.000 0.983 94 K CB 1.326 33.195 32.500 -1.051 0.000 1.187 94 K HN -0.208 nan 8.250 nan 0.000 0.595 95 P HA -0.091 nan 4.420 nan 0.000 0.257 95 P C -1.146 176.138 177.300 -0.026 0.000 1.162 95 P CA 0.710 63.805 63.100 -0.007 0.000 0.762 95 P CB 0.484 32.167 31.700 -0.027 0.000 0.753 96 T N 3.857 118.398 114.554 -0.021 0.000 3.038 96 T HA 0.322 4.669 4.350 -0.005 0.000 0.344 96 T C -0.845 173.628 174.700 -0.378 0.000 1.054 96 T CA -0.203 61.777 62.100 -0.200 0.000 1.092 96 T CB 0.128 68.952 68.868 -0.073 0.000 1.031 96 T HN 0.274 nan 8.240 nan 0.000 0.482 97 C N 2.864 121.909 119.300 -0.424 0.000 2.322 97 C HA 0.485 4.942 4.460 -0.005 0.000 0.324 97 C C 1.089 175.848 174.990 -0.384 0.000 1.249 97 C CA -0.824 57.995 59.018 -0.332 0.000 1.453 97 C CB -0.605 27.064 27.740 -0.118 0.000 2.145 97 C HN 0.975 nan 8.230 nan 0.000 0.466 98 F N 1.323 121.298 119.950 0.041 0.000 2.698 98 F HA 0.129 4.652 4.527 -0.006 0.000 0.295 98 F C 1.688 177.497 175.800 0.015 0.000 1.124 98 F CA 0.295 58.312 58.000 0.027 0.000 1.426 98 F CB 0.194 39.207 39.000 0.022 0.000 1.120 98 F HN 0.651 nan 8.300 nan 0.000 0.583 99 T N -3.815 110.823 114.554 0.140 0.000 2.864 99 T HA 0.295 4.642 4.350 -0.005 0.000 0.299 99 T C 0.576 175.293 174.700 0.028 0.000 1.166 99 T CA -0.944 61.204 62.100 0.079 0.000 1.007 99 T CB 2.142 71.052 68.868 0.068 0.000 1.219 99 T HN -0.275 nan 8.240 nan 0.000 0.506 100 K N 0.878 121.288 120.400 0.015 0.000 2.283 100 K HA -0.016 4.301 4.320 -0.005 0.000 0.202 100 K C 1.966 178.529 176.600 -0.060 0.000 1.048 100 K CA 1.483 57.767 56.287 -0.005 0.000 0.948 100 K CB -0.288 32.219 32.500 0.012 0.000 0.742 100 K HN 0.791 nan 8.250 nan 0.000 0.458 101 S N -0.513 115.149 115.700 -0.064 0.000 2.557 101 S HA 0.039 4.506 4.470 -0.005 0.000 0.223 101 S C 0.708 175.234 174.600 -0.124 0.000 0.969 101 S CA -0.298 57.824 58.200 -0.129 0.000 0.927 101 S CB -0.017 63.136 63.200 -0.079 0.000 0.806 101 S HN 0.252 nan 8.310 nan 0.000 0.489 102 T N -0.994 113.522 114.554 -0.063 0.000 2.804 102 T HA 0.762 5.109 4.350 -0.005 0.000 0.290 102 T C -1.040 173.670 174.700 0.017 0.000 1.099 102 T CA -0.912 61.183 62.100 -0.010 0.000 1.011 102 T CB 1.562 70.451 68.868 0.035 0.000 1.291 102 T HN 0.347 nan 8.240 nan 0.000 0.523 103 I N 0.498 121.122 120.570 0.090 0.000 2.644 103 I HA 0.619 4.787 4.170 -0.005 0.000 0.291 103 I C -1.209 175.031 176.117 0.206 0.000 1.180 103 I CA -0.362 61.003 61.300 0.108 0.000 1.040 103 I CB 2.087 40.161 38.000 0.124 0.000 1.255 103 I HN 0.840 nan 8.210 nan 0.000 0.422 104 S N 5.413 121.199 115.700 0.143 0.000 2.621 104 S HA 0.419 4.886 4.470 -0.005 0.000 0.302 104 S C -0.969 173.778 174.600 0.245 0.000 1.093 104 S CA -0.543 57.787 58.200 0.217 0.000 1.017 104 S CB 1.753 65.112 63.200 0.265 0.000 1.077 104 S HN 0.737 nan 8.310 nan 0.000 0.517 105 C N 4.577 124.037 119.300 0.265 0.000 2.415 105 C HA 0.362 4.819 4.460 -0.005 0.000 0.369 105 C C 1.770 176.791 174.990 0.051 0.000 1.279 105 C CA -0.820 58.264 59.018 0.109 0.000 1.886 105 C CB -1.052 26.744 27.740 0.094 0.000 2.468 105 C HN 1.039 nan 8.230 nan 0.000 0.553 106 W N 4.147 125.541 121.300 0.156 0.000 2.611 106 W HA -0.060 4.598 4.660 -0.003 0.000 0.251 106 W C 1.364 177.970 176.519 0.146 0.000 1.265 106 W CA 0.298 57.717 57.345 0.122 0.000 1.295 106 W CB -1.289 28.195 29.460 0.040 0.000 1.129 106 W HN 0.919 nan 8.180 nan 0.000 0.630 107 Y N 1.247 121.191 120.300 -0.594 0.000 2.159 107 Y HA -0.133 4.414 4.550 -0.004 0.000 0.285 107 Y C 1.654 177.254 175.900 -0.501 0.000 1.106 107 Y CA 1.790 59.511 58.100 -0.631 0.000 1.095 107 Y CB -0.266 37.598 38.460 -0.994 0.000 1.015 107 Y HN -0.087 nan 8.280 nan 0.000 0.491 108 H N -1.385 117.723 119.070 0.064 0.000 2.674 108 H HA 0.288 4.841 4.556 -0.004 0.000 0.274 108 H C 1.024 176.429 175.328 0.129 0.000 1.121 108 H CA 0.448 56.521 56.048 0.042 0.000 1.132 108 H CB 1.059 30.776 29.762 -0.075 0.000 1.606 108 H HN 0.542 nan 8.280 nan 0.000 0.558 109 G N 0.489 109.430 108.800 0.236 0.000 2.159 109 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.256 109 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.256 109 G C -0.107 174.924 174.900 0.219 0.000 0.977 109 G CA -0.357 44.882 45.100 0.231 0.000 0.652 109 G HN 0.195 nan 8.290 nan 0.000 0.531 110 F N 1.995 121.908 119.950 -0.061 0.000 2.608 110 F HA 0.405 4.929 4.527 -0.005 0.000 0.380 110 F C 1.262 176.828 175.800 -0.390 0.000 1.083 110 F CA 0.724 58.574 58.000 -0.250 0.000 1.266 110 F CB 0.721 39.622 39.000 -0.164 0.000 1.076 110 F HN -0.020 nan 8.300 nan 0.000 0.574 111 T N 5.484 119.739 114.554 -0.498 0.000 2.824 111 T HA 0.605 4.952 4.350 -0.005 0.000 0.282 111 T C -0.887 173.419 174.700 -0.655 0.000 0.993 111 T CA -0.427 61.440 62.100 -0.387 0.000 0.967 111 T CB 0.557 69.356 68.868 -0.116 0.000 0.960 111 T HN 0.128 nan 8.240 nan 0.000 0.441 112 F N 1.140 121.129 119.950 0.066 0.000 2.508 112 F HA 0.428 4.951 4.527 -0.007 0.000 0.325 112 F C 0.485 176.288 175.800 0.005 0.000 1.090 112 F CA -1.485 56.539 58.000 0.038 0.000 0.945 112 F CB 1.065 40.099 39.000 0.057 0.000 1.156 112 F HN 0.428 nan 8.300 nan 0.000 0.463 113 D N 2.284 122.774 120.400 0.149 0.000 2.383 113 D HA 0.151 4.789 4.640 -0.005 0.000 0.252 113 D C 1.012 177.331 176.300 0.032 0.000 1.166 113 D CA 0.198 54.227 54.000 0.050 0.000 0.879 113 D CB 0.872 41.691 40.800 0.030 0.000 1.164 113 D HN 0.556 nan 8.370 nan 0.000 0.462 114 L N 2.865 124.034 121.223 -0.091 0.000 2.079 114 L HA -0.140 4.197 4.340 -0.005 0.000 0.210 114 L C 2.114 178.936 176.870 -0.081 0.000 1.081 114 L CA 1.187 55.910 54.840 -0.195 0.000 0.752 114 L CB -0.344 41.326 42.059 -0.650 0.000 0.896 114 L HN 0.557 nan 8.230 nan 0.000 0.433 115 E N 0.011 120.165 120.200 -0.076 0.000 2.046 115 E HA -0.173 4.174 4.350 -0.005 0.000 0.190 115 E C 1.997 178.667 176.600 0.117 0.000 0.982 115 E CA 1.938 58.417 56.400 0.131 0.000 0.800 115 E CB 0.060 29.822 29.700 0.104 0.000 0.756 115 E HN 0.457 nan 8.360 nan 0.000 0.449 116 T N -4.543 110.052 114.554 0.068 0.000 2.990 116 T HA 0.329 4.676 4.350 -0.005 0.000 0.250 116 T C 1.590 176.324 174.700 0.057 0.000 1.041 116 T CA 0.504 62.638 62.100 0.058 0.000 1.010 116 T CB 0.452 69.347 68.868 0.045 0.000 1.003 116 T HN 0.346 nan 8.240 nan 0.000 0.499 117 G N 1.857 110.706 108.800 0.082 0.000 2.184 117 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.264 117 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.264 117 G C 0.038 175.057 174.900 0.198 0.000 0.975 117 G CA 0.486 45.651 45.100 0.108 0.000 0.642 117 G HN 0.882 nan 8.290 nan 0.000 0.536 118 K N 0.240 120.729 120.400 0.148 0.000 2.414 118 K HA 0.385 4.703 4.320 -0.005 0.000 0.272 118 K C 0.483 177.184 176.600 0.168 0.000 0.993 118 K CA -0.767 55.605 56.287 0.141 0.000 0.964 118 K CB 0.265 32.802 32.500 0.062 0.000 0.925 118 K HN 0.268 nan 8.250 nan 0.000 0.487 119 L N 6.933 128.230 121.223 0.124 0.000 2.433 119 L HA 0.035 4.372 4.340 -0.005 0.000 0.284 119 L C 0.616 177.395 176.870 -0.153 0.000 1.120 119 L CA 0.281 55.057 54.840 -0.107 0.000 0.879 119 L CB 0.736 42.733 42.059 -0.102 0.000 1.232 119 L HN 0.608 nan 8.230 nan 0.000 0.454 120 V N 1.695 121.502 119.914 -0.177 0.000 3.052 120 V HA 0.304 4.421 4.120 -0.005 0.000 0.254 120 V C 0.890 176.880 176.094 -0.173 0.000 1.100 120 V CA 1.142 63.362 62.300 -0.133 0.000 1.112 120 V CB -0.400 31.373 31.823 -0.083 0.000 0.738 120 V HN 0.885 nan 8.190 nan 0.000 0.469 121 T N -0.996 113.405 114.554 -0.255 0.000 2.663 121 T HA 0.570 4.917 4.350 -0.005 0.000 0.305 121 T C -2.175 172.313 174.700 -0.352 0.000 1.660 121 T CA -0.390 61.556 62.100 -0.257 0.000 0.976 121 T CB 1.443 70.211 68.868 -0.168 0.000 1.705 121 T HN 0.210 nan 8.240 nan 0.000 0.494 122 I N 2.666 123.051 120.570 -0.309 0.000 2.500 122 I HA 0.309 4.476 4.170 -0.005 0.000 0.286 122 I C 1.555 177.574 176.117 -0.164 0.000 1.063 122 I CA -0.884 60.234 61.300 -0.304 0.000 1.062 122 I CB 2.079 39.815 38.000 -0.441 0.000 1.223 122 I HN 0.527 nan 8.210 nan 0.000 0.435 123 V N 4.570 124.426 119.914 -0.097 0.000 2.242 123 V HA -0.380 3.737 4.120 -0.005 0.000 0.257 123 V C 1.898 177.933 176.094 -0.099 0.000 1.073 123 V CA 2.839 65.075 62.300 -0.106 0.000 1.058 123 V CB -0.553 31.223 31.823 -0.080 0.000 0.664 123 V HN 0.933 nan 8.190 nan 0.000 0.451 124 A N -1.012 121.771 122.820 -0.062 0.000 2.545 124 A HA 0.367 4.685 4.320 -0.005 0.000 0.277 124 A C 0.755 178.302 177.584 -0.060 0.000 1.301 124 A CA 0.339 52.345 52.037 -0.052 0.000 0.935 124 A CB -0.234 18.755 19.000 -0.017 0.000 1.093 124 A HN 0.522 nan 8.150 nan 0.000 0.519 125 N N -0.000 118.644 118.700 -0.093 0.000 2.639 125 N HA 0.135 4.873 4.740 -0.005 0.000 0.265 125 N C -2.272 173.150 175.510 -0.147 0.000 1.689 125 N CA -0.982 52.002 53.050 -0.110 0.000 0.813 125 N CB 0.904 39.322 38.487 -0.116 0.000 1.353 125 N HN 0.035 nan 8.380 nan 0.000 0.510 126 P HA -0.083 nan 4.420 nan 0.000 0.223 126 P C 0.049 177.276 177.300 -0.123 0.000 1.144 126 P CA 1.194 64.215 63.100 -0.132 0.000 0.783 126 P CB 0.464 32.101 31.700 -0.105 0.000 0.771 127 E N -0.358 119.778 120.200 -0.107 0.000 2.501 127 E HA 0.069 4.416 4.350 -0.005 0.000 0.201 127 E C -0.025 176.517 176.600 -0.097 0.000 1.016 127 E CA -0.352 55.993 56.400 -0.092 0.000 0.920 127 E CB -0.062 29.596 29.700 -0.069 0.000 1.023 127 E HN 0.292 nan 8.360 nan 0.000 0.474 128 D N 1.968 122.292 120.400 -0.127 0.000 2.488 128 D HA -0.071 4.566 4.640 -0.005 0.000 0.238 128 D C 1.306 177.538 176.300 -0.113 0.000 1.138 128 D CA 0.315 54.240 54.000 -0.125 0.000 0.873 128 D CB 0.855 41.551 40.800 -0.174 0.000 1.183 128 D HN 0.027 nan 8.370 nan 0.000 0.458 129 K N 2.739 123.091 120.400 -0.080 0.000 2.362 129 K HA -0.133 4.184 4.320 -0.005 0.000 0.200 129 K C 1.626 178.188 176.600 -0.064 0.000 1.046 129 K CA 0.637 56.886 56.287 -0.063 0.000 0.952 129 K CB -0.065 32.410 32.500 -0.041 0.000 0.753 129 K HN 0.369 nan 8.250 nan 0.000 0.466 130 L N 1.626 122.801 121.223 -0.081 0.000 2.217 130 L HA 0.177 4.514 4.340 -0.005 0.000 0.211 130 L C 0.579 177.387 176.870 -0.103 0.000 1.107 130 L CA 0.721 55.520 54.840 -0.068 0.000 0.783 130 L CB -0.039 41.989 42.059 -0.052 0.000 0.919 130 L HN 0.156 nan 8.230 nan 0.000 0.442 131 I N 0.600 121.072 120.570 -0.163 0.000 2.752 131 I HA 0.089 4.256 4.170 -0.005 0.000 0.289 131 I C 1.644 177.697 176.117 -0.105 0.000 1.197 131 I CA 0.944 62.136 61.300 -0.180 0.000 1.432 131 I CB -0.163 37.714 38.000 -0.204 0.000 1.359 131 I HN 0.472 nan 8.210 nan 0.000 0.571 132 G N 3.889 112.637 108.800 -0.086 0.000 2.234 132 G HA2 -0.361 3.597 3.960 -0.005 0.000 0.260 132 G HA3 -0.361 3.597 3.960 -0.005 0.000 0.260 132 G C 0.924 175.813 174.900 -0.019 0.000 0.987 132 G CA 0.731 45.803 45.100 -0.046 0.000 0.625 132 G HN 0.742 nan 8.290 nan 0.000 0.532 133 T N -2.904 111.640 114.554 -0.017 0.000 3.129 133 T HA 0.476 4.823 4.350 -0.005 0.000 0.251 133 T C 0.813 175.527 174.700 0.024 0.000 1.117 133 T CA 1.807 63.908 62.100 0.001 0.000 1.034 133 T CB 0.682 69.549 68.868 -0.002 0.000 0.968 133 T HN 1.311 nan 8.240 nan 0.000 0.526 134 T N -1.425 113.155 114.554 0.043 0.000 2.661 134 T HA 0.629 4.976 4.350 -0.005 0.000 0.305 134 T C -1.259 173.515 174.700 0.123 0.000 1.441 134 T CA 0.104 62.250 62.100 0.077 0.000 0.999 134 T CB 1.245 70.171 68.868 0.097 0.000 1.650 134 T HN 0.706 nan 8.240 nan 0.000 0.489 135 G N -0.141 108.752 108.800 0.155 0.000 2.430 135 G HA2 0.561 4.518 3.960 -0.005 0.000 0.300 135 G HA3 0.561 4.518 3.960 -0.005 0.000 0.300 135 G C -0.968 174.005 174.900 0.120 0.000 1.330 135 G CA 0.110 45.346 45.100 0.228 0.000 0.813 135 G HN 1.502 nan 8.290 nan 0.000 0.487 136 V N -2.004 117.924 119.914 0.023 0.000 2.834 136 V HA 0.835 4.952 4.120 -0.005 0.000 0.313 136 V C 0.554 176.592 176.094 -0.093 0.000 1.060 136 V CA -0.580 61.652 62.300 -0.113 0.000 0.989 136 V CB 1.177 32.797 31.823 -0.338 0.000 1.041 136 V HN 0.883 nan 8.190 nan 0.000 0.459 137 T N 3.047 117.528 114.554 -0.121 0.000 2.930 137 T HA 0.406 4.754 4.350 -0.005 0.000 0.306 137 T C 0.449 174.910 174.700 -0.400 0.000 1.045 137 T CA 0.517 62.468 62.100 -0.249 0.000 1.134 137 T CB 0.392 69.084 68.868 -0.294 0.000 0.961 137 T HN 1.229 nan 8.240 nan 0.000 0.545 138 T N 0.158 114.441 114.554 -0.451 0.000 2.918 138 T HA 0.654 5.001 4.350 -0.005 0.000 0.286 138 T C -1.260 173.062 174.700 -0.629 0.000 1.026 138 T CA -0.861 61.031 62.100 -0.346 0.000 1.031 138 T CB 0.793 69.613 68.868 -0.081 0.000 1.046 138 T HN 0.488 nan 8.240 nan 0.000 0.479 139 Y N 0.640 120.981 120.300 0.068 0.000 2.338 139 Y HA 0.477 5.026 4.550 -0.002 0.000 0.333 139 Y C -2.535 173.405 175.900 0.067 0.000 0.968 139 Y CA -2.628 55.504 58.100 0.052 0.000 1.123 139 Y CB 1.787 40.256 38.460 0.014 0.000 1.165 139 Y HN 0.508 nan 8.280 nan 0.000 0.452 140 P HA 0.033 nan 4.420 nan 0.000 0.265 140 P C -0.839 176.618 177.300 0.262 0.000 1.187 140 P CA 0.132 63.318 63.100 0.143 0.000 0.766 140 P CB 0.718 32.425 31.700 0.012 0.000 0.820 141 V N 3.676 123.774 119.914 0.307 0.000 2.769 141 V HA 0.400 4.518 4.120 -0.005 0.000 0.312 141 V C -0.407 175.916 176.094 0.382 0.000 1.061 141 V CA -0.309 62.205 62.300 0.357 0.000 0.931 141 V CB 1.940 33.842 31.823 0.132 0.000 1.010 141 V HN 0.604 nan 8.190 nan 0.000 0.433 142 H N 3.250 122.479 119.070 0.264 0.000 3.177 142 H HA 0.389 4.942 4.556 -0.005 0.000 0.314 142 H C -0.837 174.534 175.328 0.071 0.000 1.059 142 H CA -0.374 55.691 56.048 0.028 0.000 1.515 142 H CB 1.332 30.890 29.762 -0.340 0.000 1.672 142 H HN 0.811 nan 8.280 nan 0.000 0.514 143 E N 4.020 124.358 120.200 0.230 0.000 2.197 143 E HA 0.517 4.864 4.350 -0.005 0.000 0.281 143 E C -1.294 175.433 176.600 0.212 0.000 0.995 143 E CA -0.756 55.756 56.400 0.186 0.000 0.808 143 E CB 1.492 31.235 29.700 0.072 0.000 1.093 143 E HN 0.280 nan 8.360 nan 0.000 0.394 144 V N 5.497 125.535 119.914 0.206 0.000 2.852 144 V HA 0.200 4.318 4.120 -0.005 0.000 0.300 144 V C -1.208 174.964 176.094 0.130 0.000 1.205 144 V CA -0.694 61.701 62.300 0.158 0.000 0.940 144 V CB 1.787 33.703 31.823 0.155 0.000 1.047 144 V HN 0.957 nan 8.190 nan 0.000 0.429 145 N N 4.677 123.435 118.700 0.097 0.000 2.707 145 N HA -0.206 4.532 4.740 -0.005 0.000 0.253 145 N C 1.063 176.638 175.510 0.108 0.000 0.998 145 N CA 1.988 55.092 53.050 0.091 0.000 0.751 145 N CB -0.997 37.543 38.487 0.089 0.000 0.920 145 N HN 1.940 nan 8.380 nan 0.000 0.539 146 G N -1.734 107.130 108.800 0.107 0.000 2.175 146 G HA2 -0.313 3.645 3.960 -0.005 0.000 0.244 146 G HA3 -0.313 3.645 3.960 -0.005 0.000 0.244 146 G C 0.027 175.034 174.900 0.177 0.000 0.982 146 G CA 0.521 45.702 45.100 0.135 0.000 0.641 146 G HN 0.417 nan 8.290 nan 0.000 0.527 147 M N 0.429 120.085 119.600 0.095 0.000 2.393 147 M HA 0.590 5.067 4.480 -0.005 0.000 0.316 147 M C -0.352 175.837 176.300 -0.184 0.000 1.087 147 M CA -0.683 54.552 55.300 -0.108 0.000 0.937 147 M CB 2.330 34.753 32.600 -0.295 0.000 1.668 147 M HN 0.031 nan 8.290 nan 0.000 0.438 148 I N 3.179 123.560 120.570 -0.316 0.000 2.307 148 I HA 0.348 4.516 4.170 -0.005 0.000 0.289 148 I C -1.089 174.796 176.117 -0.386 0.000 1.021 148 I CA -0.285 60.901 61.300 -0.190 0.000 1.224 148 I CB 0.537 38.483 38.000 -0.091 0.000 1.376 148 I HN 0.497 nan 8.210 nan 0.000 0.470 149 F N 5.552 125.453 119.950 -0.082 0.000 2.397 149 F HA 0.580 5.104 4.527 -0.005 0.000 0.331 149 F C 0.169 176.127 175.800 0.262 0.000 1.090 149 F CA -0.648 57.336 58.000 -0.027 0.000 1.065 149 F CB 1.698 40.640 39.000 -0.097 0.000 1.184 149 F HN 0.009 nan 8.300 nan 0.000 0.499 150 V N 3.166 123.348 119.914 0.447 0.000 2.709 150 V HA 0.257 4.374 4.120 -0.005 0.000 0.308 150 V C -1.087 175.108 176.094 0.168 0.000 1.062 150 V CA -0.974 61.520 62.300 0.324 0.000 0.901 150 V CB 2.068 33.951 31.823 0.100 0.000 1.003 150 V HN 0.517 nan 8.190 nan 0.000 0.425 151 F N 5.191 124.881 119.950 -0.434 0.000 2.423 151 F HA 0.482 5.006 4.527 -0.006 0.000 0.356 151 F C 0.169 175.803 175.800 -0.276 0.000 1.170 151 F CA -0.421 57.077 58.000 -0.837 0.000 1.163 151 F CB 0.736 38.870 39.000 -1.443 0.000 1.318 151 F HN 0.278 nan 8.300 nan 0.000 0.569 152 V N 7.660 127.294 119.914 -0.468 0.000 2.405 152 V HA 0.322 4.439 4.120 -0.005 0.000 0.264 152 V C 0.080 175.887 176.094 -0.478 0.000 1.048 152 V CA -0.221 61.876 62.300 -0.339 0.000 0.966 152 V CB 0.033 31.712 31.823 -0.241 0.000 1.015 152 V HN 0.760 nan 8.190 nan 0.000 0.477 153 R N 3.046 123.453 120.500 -0.155 0.000 2.888 153 R HA 0.706 5.043 4.340 -0.005 0.000 0.264 153 R C -0.699 175.636 176.300 0.058 0.000 1.045 153 R CA -1.031 54.942 56.100 -0.212 0.000 0.962 153 R CB 1.917 32.124 30.300 -0.154 0.000 1.210 153 R HN 0.520 nan 8.270 nan 0.000 0.479 154 E N 0.453 120.685 120.200 0.053 0.000 2.392 154 E HA -0.002 4.346 4.350 -0.005 0.000 0.259 154 E C -0.108 176.566 176.600 0.125 0.000 1.108 154 E CA -0.483 55.979 56.400 0.103 0.000 0.916 154 E CB 0.616 30.388 29.700 0.120 0.000 0.989 154 E HN 0.530 nan 8.360 nan 0.000 0.432 155 D N 1.376 121.826 120.400 0.083 0.000 2.182 155 D HA -0.164 4.473 4.640 -0.005 0.000 0.201 155 D C 0.979 177.314 176.300 0.057 0.000 0.986 155 D CA 1.327 55.355 54.000 0.047 0.000 0.847 155 D CB -0.138 40.679 40.800 0.028 0.000 0.942 155 D HN 0.473 nan 8.370 nan 0.000 0.467 156 D N -0.942 119.509 120.400 0.085 0.000 2.368 156 D HA -0.068 4.569 4.640 -0.005 0.000 0.218 156 D C 0.051 176.412 176.300 0.101 0.000 1.112 156 D CA -0.614 53.428 54.000 0.070 0.000 0.834 156 D CB -1.017 39.809 40.800 0.043 0.000 0.953 156 D HN 0.055 nan 8.370 nan 0.000 0.505 157 F N 3.414 123.381 119.950 0.028 0.000 2.471 157 F HA 0.263 4.789 4.527 -0.002 0.000 0.365 157 F C -1.905 173.917 175.800 0.037 0.000 1.095 157 F CA -2.266 55.765 58.000 0.053 0.000 1.174 157 F CB 0.526 39.589 39.000 0.105 0.000 1.105 157 F HN -0.172 nan 8.300 nan 0.000 0.535 158 P HA 0.000 nan 4.420 nan 0.000 0.268 158 P C -0.125 177.127 177.300 -0.080 0.000 1.204 158 P CA -0.025 62.964 63.100 -0.184 0.000 0.768 158 P CB 0.974 32.528 31.700 -0.244 0.000 0.842 159 D N 1.988 122.385 120.400 -0.004 0.000 2.116 159 D HA -0.191 4.446 4.640 -0.005 0.000 0.193 159 D C 1.708 178.000 176.300 -0.014 0.000 0.998 159 D CA 1.502 55.514 54.000 0.020 0.000 0.836 159 D CB -0.231 40.575 40.800 0.009 0.000 0.951 159 D HN 0.567 nan 8.370 nan 0.000 0.449 160 E N 0.647 120.819 120.200 -0.046 0.000 2.463 160 E HA -0.157 4.190 4.350 -0.005 0.000 0.201 160 E C 0.484 177.047 176.600 -0.062 0.000 1.045 160 E CA 0.804 57.174 56.400 -0.050 0.000 0.872 160 E CB -0.171 29.498 29.700 -0.052 0.000 0.797 160 E HN 0.278 nan 8.360 nan 0.000 0.538 161 D N 0.633 120.973 120.400 -0.100 0.000 2.360 161 D HA 0.072 4.709 4.640 -0.005 0.000 0.210 161 D C 0.072 176.455 176.300 0.138 0.000 1.047 161 D CA -0.041 53.904 54.000 -0.090 0.000 0.854 161 D CB 0.545 41.059 40.800 -0.475 0.000 0.936 161 D HN -0.048 nan 8.370 nan 0.000 0.514 162 V N 4.578 124.544 119.914 0.087 0.000 2.493 162 V HA 0.068 4.186 4.120 -0.005 0.000 0.292 162 V C -1.531 174.446 176.094 -0.194 0.000 1.016 162 V CA -0.617 61.525 62.300 -0.262 0.000 1.097 162 V CB 0.366 31.938 31.823 -0.419 0.000 0.947 162 V HN 0.092 nan 8.190 nan 0.000 0.479 163 P HA 0.424 nan 4.420 nan 0.000 0.279 163 P C -2.781 174.523 177.300 0.006 0.000 1.276 163 P CA -2.019 61.049 63.100 -0.054 0.000 0.801 163 P CB 0.604 32.354 31.700 0.084 0.000 1.127 164 P HA 0.051 nan 4.420 nan 0.000 0.275 164 P C 1.048 178.107 177.300 -0.402 0.000 1.228 164 P CA -0.395 62.527 63.100 -0.298 0.000 0.786 164 P CB 0.760 32.208 31.700 -0.420 0.000 0.927 165 L N 3.867 124.595 121.223 -0.824 0.000 2.089 165 L HA -0.237 4.101 4.340 -0.005 0.000 0.213 165 L C 2.334 178.767 176.870 -0.728 0.000 1.079 165 L CA 2.592 56.585 54.840 -1.413 0.000 0.758 165 L CB -1.636 39.362 42.059 -1.768 0.000 0.891 165 L HN 0.492 nan 8.230 nan 0.000 0.433 166 A N -1.600 120.922 122.820 -0.498 0.000 2.024 166 A HA -0.269 4.049 4.320 -0.005 0.000 0.220 166 A C 2.108 179.646 177.584 -0.077 0.000 1.164 166 A CA 1.852 53.722 52.037 -0.279 0.000 0.643 166 A CB -1.159 17.738 19.000 -0.171 0.000 0.806 166 A HN 0.788 nan 8.150 nan 0.000 0.451 167 H N -1.427 117.543 119.070 -0.168 0.000 2.491 167 H HA -0.061 4.492 4.556 -0.005 0.000 0.290 167 H C 0.336 175.625 175.328 -0.064 0.000 1.050 167 H CA 0.762 56.761 56.048 -0.083 0.000 1.309 167 H CB 0.253 30.013 29.762 -0.002 0.000 1.392 167 H HN 0.395 nan 8.280 nan 0.000 0.554 168 D N 0.274 120.707 120.400 0.054 0.000 2.501 168 D HA 0.219 4.856 4.640 -0.005 0.000 0.226 168 D C -0.284 175.963 176.300 -0.088 0.000 1.198 168 D CA 0.140 54.174 54.000 0.056 0.000 0.830 168 D CB 0.626 41.572 40.800 0.242 0.000 1.014 168 D HN 0.203 nan 8.370 nan 0.000 0.496 169 L N 0.300 121.400 121.223 -0.205 0.000 2.323 169 L HA 0.482 4.819 4.340 -0.005 0.000 0.265 169 L C -2.265 174.404 176.870 -0.336 0.000 1.012 169 L CA -2.267 52.405 54.840 -0.281 0.000 0.820 169 L CB 2.270 44.109 42.059 -0.366 0.000 1.334 169 L HN -0.318 nan 8.230 nan 0.000 0.427 170 P HA -0.031 nan 4.420 nan 0.000 0.269 170 P C -0.783 176.345 177.300 -0.287 0.000 1.211 170 P CA 0.026 62.914 63.100 -0.353 0.000 0.781 170 P CB 0.252 31.906 31.700 -0.077 0.000 0.877 171 F N 0.623 120.521 119.950 -0.087 0.000 2.607 171 F HA 0.036 4.560 4.527 -0.005 0.000 0.374 171 F C 1.707 177.395 175.800 -0.188 0.000 1.104 171 F CA 0.371 58.288 58.000 -0.139 0.000 1.296 171 F CB 0.050 38.943 39.000 -0.178 0.000 1.085 171 F HN 0.040 nan 8.300 nan 0.000 0.584 172 R N 2.771 123.236 120.500 -0.058 0.000 2.428 172 R HA 0.600 4.937 4.340 -0.005 0.000 0.294 172 R C -1.373 174.749 176.300 -0.298 0.000 1.000 172 R CA -0.721 55.333 56.100 -0.077 0.000 0.960 172 R CB 1.070 31.361 30.300 -0.015 0.000 1.076 172 R HN 0.428 nan 8.270 nan 0.000 0.475 173 F N 1.524 121.565 119.950 0.153 0.000 2.577 173 F HA 0.348 4.872 4.527 -0.004 0.000 0.318 173 F C -1.174 174.702 175.800 0.126 0.000 1.065 173 F CA -2.192 55.900 58.000 0.154 0.000 0.929 173 F CB 1.665 40.736 39.000 0.119 0.000 1.237 173 F HN 0.417 nan 8.300 nan 0.000 0.468 174 P HA -0.105 nan 4.420 nan 0.000 0.237 174 P C 1.060 178.489 177.300 0.215 0.000 1.178 174 P CA 0.890 64.198 63.100 0.348 0.000 0.766 174 P CB 0.157 32.002 31.700 0.241 0.000 0.876 175 E N 1.628 121.891 120.200 0.104 0.000 2.113 175 E HA -0.223 4.124 4.350 -0.005 0.000 0.210 175 E C 1.105 177.693 176.600 -0.020 0.000 1.040 175 E CA 1.346 57.760 56.400 0.022 0.000 0.847 175 E CB -0.005 29.688 29.700 -0.012 0.000 0.755 175 E HN 0.161 nan 8.360 nan 0.000 0.459 176 R N 0.190 120.618 120.500 -0.120 0.000 2.515 176 R HA 0.212 4.550 4.340 -0.005 0.000 0.294 176 R C 1.632 177.981 176.300 0.082 0.000 1.021 176 R CA 0.114 56.118 56.100 -0.160 0.000 1.081 176 R CB 0.600 30.742 30.300 -0.263 0.000 1.263 176 R HN 0.059 nan 8.270 nan 0.000 0.557 177 S N 1.679 117.589 115.700 0.350 0.000 2.399 177 S HA -0.179 4.288 4.470 -0.005 0.000 0.231 177 S C 2.260 177.005 174.600 0.242 0.000 1.022 177 S CA 1.875 60.424 58.200 0.582 0.000 0.983 177 S CB 0.132 63.621 63.200 0.482 0.000 0.803 177 S HN 0.704 nan 8.310 nan 0.000 0.480 178 E N 1.203 121.453 120.200 0.083 0.000 2.107 178 E HA -0.108 4.239 4.350 -0.005 0.000 0.191 178 E C 1.786 178.353 176.600 -0.054 0.000 0.982 178 E CA 1.260 57.657 56.400 -0.005 0.000 0.809 178 E CB -0.821 28.858 29.700 -0.036 0.000 0.756 178 E HN 0.685 nan 8.360 nan 0.000 0.459 179 Q N -1.698 117.992 119.800 -0.184 0.000 2.079 179 Q HA 0.021 4.359 4.340 -0.005 0.000 0.200 179 Q C -0.154 175.611 176.000 -0.392 0.000 0.974 179 Q CA 1.000 56.526 55.803 -0.461 0.000 0.840 179 Q CB 0.042 28.239 28.738 -0.902 0.000 0.898 179 Q HN 0.592 nan 8.270 nan 0.000 0.430 180 F N 1.169 121.305 119.950 0.309 0.000 2.449 180 F HA 0.428 4.952 4.527 -0.005 0.000 0.344 180 F C -2.242 173.876 175.800 0.530 0.000 1.180 180 F CA -2.690 55.609 58.000 0.499 0.000 1.209 180 F CB 1.162 40.393 39.000 0.384 0.000 1.440 180 F HN -0.054 nan 8.300 nan 0.000 0.526 181 P HA -0.039 nan 4.420 nan 0.000 0.264 181 P C -0.691 176.659 177.300 0.084 0.000 1.183 181 P CA 0.455 63.643 63.100 0.148 0.000 0.763 181 P CB 0.142 31.852 31.700 0.018 0.000 0.807 182 H N 1.880 120.812 119.070 -0.230 0.000 2.490 182 H HA 0.308 4.861 4.556 -0.005 0.000 0.230 182 H C -2.278 172.586 175.328 -0.773 0.000 1.417 182 H CA -2.103 53.502 56.048 -0.738 0.000 1.449 182 H CB 0.123 29.316 29.762 -0.950 0.000 1.649 182 H HN 0.210 nan 8.280 nan 0.000 0.519 183 P HA -0.114 nan 4.420 nan 0.000 0.226 183 P C 0.822 177.875 177.300 -0.412 0.000 1.153 183 P CA 0.653 63.495 63.100 -0.430 0.000 0.777 183 P CB 0.663 32.189 31.700 -0.289 0.000 0.794 184 L N -2.109 118.758 121.223 -0.593 0.000 2.592 184 L HA 0.157 4.494 4.340 -0.005 0.000 0.227 184 L C 0.417 177.220 176.870 -0.112 0.000 1.127 184 L CA -0.148 54.448 54.840 -0.407 0.000 0.884 184 L CB -0.459 41.315 42.059 -0.475 0.000 1.065 184 L HN 0.104 nan 8.230 nan 0.000 0.457 185 W N -2.139 119.109 121.300 -0.087 0.000 3.275 185 W HA 0.525 5.182 4.660 -0.005 0.000 0.306 185 W C -3.090 173.437 176.519 0.014 0.000 1.259 185 W CA -2.195 55.099 57.345 -0.085 0.000 1.194 185 W CB -0.357 29.015 29.460 -0.146 0.000 1.375 185 W HN -0.393 nan 8.180 nan 0.000 0.564 186 P HA 0.117 nan 4.420 nan 0.000 0.272 186 P C -0.046 177.372 177.300 0.195 0.000 1.240 186 P CA 0.080 63.276 63.100 0.161 0.000 0.791 186 P CB 0.907 32.620 31.700 0.022 0.000 0.978 187 S N 0.518 116.341 115.700 0.204 0.000 2.537 187 S HA 0.098 4.565 4.470 -0.005 0.000 0.286 187 S C 0.492 175.122 174.600 0.050 0.000 1.299 187 S CA -0.018 58.208 58.200 0.042 0.000 1.067 187 S CB -0.405 62.944 63.200 0.248 0.000 0.864 187 S HN 0.339 nan 8.310 nan 0.000 0.494 188 S N 5.240 120.907 115.700 -0.054 0.000 2.548 188 S HA 0.301 4.769 4.470 -0.005 0.000 0.277 188 S C -1.729 172.971 174.600 0.167 0.000 1.315 188 S CA -0.929 57.284 58.200 0.023 0.000 1.050 188 S CB 0.398 63.563 63.200 -0.058 0.000 0.918 188 S HN 0.551 nan 8.310 nan 0.000 0.497 189 P HA 0.246 nan 4.420 nan 0.000 0.276 189 P C -0.597 176.859 177.300 0.260 0.000 1.261 189 P CA -0.498 62.708 63.100 0.176 0.000 0.800 189 P CB 0.893 32.661 31.700 0.114 0.000 1.066 190 S N -0.630 115.190 115.700 0.201 0.000 2.568 190 S HA 0.239 4.706 4.470 -0.005 0.000 0.302 190 S C 1.161 175.815 174.600 0.090 0.000 1.082 190 S CA -0.837 57.459 58.200 0.159 0.000 1.009 190 S CB 0.885 64.121 63.200 0.060 0.000 1.069 190 S HN 0.126 nan 8.310 nan 0.000 0.500 191 V N 4.255 124.171 119.914 0.003 0.000 2.867 191 V HA -0.106 4.011 4.120 -0.005 0.000 0.260 191 V C 1.843 177.933 176.094 -0.007 0.000 1.099 191 V CA 1.686 64.009 62.300 0.037 0.000 1.122 191 V CB -0.782 31.066 31.823 0.040 0.000 0.708 191 V HN 0.763 nan 8.190 nan 0.000 0.490 192 L N -1.064 120.119 121.223 -0.066 0.000 2.418 192 L HA 0.081 4.418 4.340 -0.005 0.000 0.218 192 L C 0.645 177.507 176.870 -0.014 0.000 1.125 192 L CA 0.122 54.917 54.840 -0.075 0.000 0.835 192 L CB -0.317 41.660 42.059 -0.137 0.000 0.953 192 L HN 0.299 nan 8.230 nan 0.000 0.454 193 D N 0.814 121.224 120.400 0.016 0.000 2.423 193 D HA 0.026 4.663 4.640 -0.005 0.000 0.238 193 D C -0.204 176.115 176.300 0.032 0.000 1.142 193 D CA 0.172 54.191 54.000 0.032 0.000 0.884 193 D CB 0.593 41.426 40.800 0.055 0.000 1.199 193 D HN -0.076 nan 8.370 nan 0.000 0.438 194 D N 0.572 120.989 120.400 0.028 0.000 2.424 194 D HA 0.061 4.698 4.640 -0.005 0.000 0.244 194 D C 0.670 176.987 176.300 0.028 0.000 1.134 194 D CA 0.292 54.308 54.000 0.026 0.000 0.881 194 D CB 0.129 40.941 40.800 0.021 0.000 1.191 194 D HN 0.398 nan 8.370 nan 0.000 0.445 195 N N -0.608 118.110 118.700 0.030 0.000 2.828 195 N HA -0.217 4.520 4.740 -0.005 0.000 0.248 195 N C -0.544 174.985 175.510 0.031 0.000 1.044 195 N CA 0.452 53.520 53.050 0.030 0.000 0.851 195 N CB -0.602 37.898 38.487 0.022 0.000 1.136 195 N HN 0.474 nan 8.380 nan 0.000 0.572 196 A N 0.657 123.501 122.820 0.040 0.000 2.450 196 A HA 0.518 4.835 4.320 -0.005 0.000 0.255 196 A C 0.423 178.045 177.584 0.063 0.000 1.096 196 A CA 0.050 52.116 52.037 0.049 0.000 0.778 196 A CB 0.669 19.713 19.000 0.072 0.000 1.031 196 A HN 0.076 nan 8.150 nan 0.000 0.494 197 V N 3.685 123.642 119.914 0.071 0.000 2.459 197 V HA 0.416 4.533 4.120 -0.005 0.000 0.295 197 V C -0.126 176.046 176.094 0.130 0.000 1.029 197 V CA -0.493 61.860 62.300 0.088 0.000 0.874 197 V CB 1.626 33.554 31.823 0.175 0.000 0.985 197 V HN 0.647 nan 8.190 nan 0.000 0.438 198 V N 4.653 124.553 119.914 -0.024 0.000 2.513 198 V HA 0.591 4.709 4.120 -0.005 0.000 0.299 198 V C -0.646 175.242 176.094 -0.343 0.000 1.035 198 V CA -0.556 61.749 62.300 0.009 0.000 0.889 198 V CB 1.596 33.519 31.823 0.165 0.000 0.988 198 V HN 0.840 nan 8.190 nan 0.000 0.440 199 H N 2.265 121.254 119.070 -0.135 0.000 2.771 199 H HA 0.819 5.372 4.556 -0.005 0.000 0.361 199 H C 0.262 175.331 175.328 -0.431 0.000 1.108 199 H CA 0.302 55.962 56.048 -0.647 0.000 1.201 199 H CB 2.169 31.047 29.762 -1.473 0.000 1.681 199 H HN 0.972 nan 8.280 nan 0.000 0.534 200 G N 1.340 110.011 108.800 -0.216 0.000 2.368 200 G HA2 0.362 4.319 3.960 -0.005 0.000 0.269 200 G HA3 0.362 4.319 3.960 -0.005 0.000 0.269 200 G C -1.365 173.588 174.900 0.088 0.000 1.291 200 G CA -0.188 44.987 45.100 0.125 0.000 0.903 200 G HN 0.623 nan 8.290 nan 0.000 0.483 201 M N -1.076 118.659 119.600 0.225 0.000 2.949 201 M HA 0.732 5.209 4.480 -0.005 0.000 0.270 201 M C -1.449 174.818 176.300 -0.055 0.000 1.221 201 M CA -0.982 54.410 55.300 0.153 0.000 0.818 201 M CB 2.091 34.674 32.600 -0.028 0.000 1.635 201 M HN 1.282 nan 8.290 nan 0.000 0.492 202 H N -0.886 117.959 119.070 -0.375 0.000 2.806 202 H HA 0.900 5.453 4.556 -0.004 0.000 0.367 202 H C -1.613 173.422 175.328 -0.487 0.000 1.136 202 H CA -0.832 54.727 56.048 -0.815 0.000 1.178 202 H CB 1.598 30.097 29.762 -2.104 0.000 1.718 202 H HN 0.947 nan 8.280 nan 0.000 0.540 203 R N 1.125 121.462 120.500 -0.272 0.000 2.707 203 R HA 0.486 4.823 4.340 -0.005 0.000 0.272 203 R C -1.435 174.742 176.300 -0.205 0.000 1.011 203 R CA -1.004 54.988 56.100 -0.180 0.000 0.893 203 R CB 1.254 31.504 30.300 -0.084 0.000 1.233 203 R HN 0.590 nan 8.270 nan 0.000 0.464 204 T N 1.417 115.816 114.554 -0.259 0.000 2.888 204 T HA 0.264 4.611 4.350 -0.005 0.000 0.301 204 T C 0.399 174.610 174.700 -0.814 0.000 1.001 204 T CA 0.459 62.273 62.100 -0.477 0.000 1.147 204 T CB 0.836 69.463 68.868 -0.402 0.000 0.931 204 T HN 0.642 nan 8.240 nan 0.000 0.541 205 G N 1.827 110.023 108.800 -1.006 0.000 2.388 205 G HA2 0.595 4.552 3.960 -0.005 0.000 0.330 205 G HA3 0.595 4.552 3.960 -0.005 0.000 0.330 205 G C -0.867 173.411 174.900 -1.038 0.000 1.142 205 G CA -0.814 43.643 45.100 -1.070 0.000 0.908 205 G HN 0.630 nan 8.290 nan 0.000 0.473 206 F N 1.730 121.590 119.950 -0.151 0.000 2.335 206 F HA 0.635 5.160 4.527 -0.005 0.000 0.365 206 F C 0.950 176.760 175.800 0.017 0.000 1.122 206 F CA 0.173 58.133 58.000 -0.067 0.000 1.151 206 F CB 1.412 40.372 39.000 -0.067 0.000 1.282 206 F HN 0.870 nan 8.300 nan 0.000 0.513 207 G N 2.308 111.202 108.800 0.157 0.000 2.347 207 G HA2 -0.013 3.944 3.960 -0.005 0.000 0.321 207 G HA3 -0.013 3.944 3.960 -0.005 0.000 0.321 207 G C -1.716 173.304 174.900 0.200 0.000 1.412 207 G CA -1.461 43.728 45.100 0.148 0.000 0.990 207 G HN 0.593 nan 8.290 nan 0.000 0.637 208 N N 0.649 119.419 118.700 0.117 0.000 2.454 208 N HA 0.159 4.896 4.740 -0.005 0.000 0.254 208 N C 1.811 177.281 175.510 -0.067 0.000 1.228 208 N CA 0.509 53.598 53.050 0.066 0.000 0.900 208 N CB 0.316 38.827 38.487 0.040 0.000 1.089 208 N HN 0.730 nan 8.380 nan 0.000 0.449 209 W N 4.500 125.723 121.300 -0.129 0.000 2.342 209 W HA -0.173 4.485 4.660 -0.004 0.000 0.297 209 W C 0.954 177.353 176.519 -0.200 0.000 1.213 209 W CA 0.606 57.804 57.345 -0.245 0.000 1.251 209 W CB -0.594 28.833 29.460 -0.054 0.000 1.136 209 W HN 0.555 nan 8.180 nan 0.000 0.526 210 R N 0.333 120.080 120.500 -1.255 0.000 2.083 210 R HA -0.173 4.164 4.340 -0.005 0.000 0.237 210 R C 2.364 178.397 176.300 -0.444 0.000 1.137 210 R CA 2.079 57.527 56.100 -1.086 0.000 0.951 210 R CB -0.522 29.123 30.300 -1.091 0.000 0.851 210 R HN 0.108 nan 8.270 nan 0.000 0.434 211 I N 0.746 121.081 120.570 -0.393 0.000 2.286 211 I HA -0.197 3.970 4.170 -0.005 0.000 0.248 211 I C 2.443 178.313 176.117 -0.412 0.000 1.115 211 I CA 1.296 62.354 61.300 -0.403 0.000 1.392 211 I CB -1.334 36.444 38.000 -0.371 0.000 1.065 211 I HN 0.179 nan 8.210 nan 0.000 0.418 212 A N -0.172 122.380 122.820 -0.447 0.000 1.898 212 A HA -0.250 4.067 4.320 -0.005 0.000 0.216 212 A C 2.648 179.740 177.584 -0.821 0.000 1.181 212 A CA 1.650 53.378 52.037 -0.514 0.000 0.620 212 A CB -1.275 17.357 19.000 -0.614 0.000 0.819 212 A HN 0.542 nan 8.150 nan 0.000 0.442 213 C N 0.242 118.997 119.300 -0.910 0.000 2.429 213 C HA -0.095 4.362 4.460 -0.005 0.000 0.277 213 C C 2.460 177.008 174.990 -0.738 0.000 1.262 213 C CA 1.520 59.832 59.018 -1.176 0.000 1.733 213 C CB -1.372 26.150 27.740 -0.363 0.000 2.010 213 C HN 0.688 nan 8.230 nan 0.000 0.483 214 E N 0.479 120.342 120.200 -0.562 0.000 2.338 214 E HA -0.182 4.165 4.350 -0.005 0.000 0.197 214 E C 1.989 178.016 176.600 -0.956 0.000 1.007 214 E CA 0.865 56.814 56.400 -0.752 0.000 0.849 214 E CB -0.399 29.065 29.700 -0.393 0.000 0.774 214 E HN 0.733 nan 8.360 nan 0.000 0.506 215 N N 1.330 119.589 118.700 -0.735 0.000 2.106 215 N HA -0.139 4.599 4.740 -0.005 0.000 0.188 215 N C 2.056 177.044 175.510 -0.871 0.000 1.029 215 N CA 1.569 54.183 53.050 -0.727 0.000 0.848 215 N CB -0.302 37.849 38.487 -0.560 0.000 1.007 215 N HN 0.163 nan 8.380 nan 0.000 0.423 216 G N 0.547 108.991 108.800 -0.594 0.000 2.469 216 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.219 216 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.219 216 G C 1.096 175.888 174.900 -0.179 0.000 1.150 216 G CA 1.163 46.089 45.100 -0.290 0.000 0.763 216 G HN 0.566 nan 8.290 nan 0.000 0.561 217 F N -0.367 119.446 119.950 -0.228 0.000 2.684 217 F HA 0.456 4.980 4.527 -0.005 0.000 0.298 217 F C -0.096 175.634 175.800 -0.116 0.000 1.120 217 F CA -1.532 56.371 58.000 -0.163 0.000 1.332 217 F CB 0.075 38.962 39.000 -0.189 0.000 0.986 217 F HN -0.139 nan 8.300 nan 0.000 0.524 218 D N 1.894 122.101 120.400 -0.322 0.000 2.316 218 D HA 0.065 4.702 4.640 -0.005 0.000 0.245 218 D C 0.319 176.685 176.300 0.109 0.000 1.171 218 D CA -0.013 53.901 54.000 -0.144 0.000 0.856 218 D CB 0.681 41.345 40.800 -0.226 0.000 1.090 218 D HN 0.217 nan 8.370 nan 0.000 0.476 219 N N 2.483 121.183 118.700 -0.001 0.000 2.461 219 N HA -0.021 4.716 4.740 -0.005 0.000 0.188 219 N C 0.828 176.355 175.510 0.028 0.000 1.134 219 N CA 0.088 53.117 53.050 -0.034 0.000 0.878 219 N CB 0.697 39.036 38.487 -0.246 0.000 0.972 219 N HN 0.440 nan 8.380 nan 0.000 0.456 220 A N 0.344 123.201 122.820 0.062 0.000 2.197 220 A HA -0.038 4.279 4.320 -0.005 0.000 0.210 220 A C 1.732 179.320 177.584 0.008 0.000 1.180 220 A CA 0.023 52.088 52.037 0.047 0.000 0.846 220 A CB -0.514 18.526 19.000 0.068 0.000 0.884 220 A HN 0.409 nan 8.150 nan 0.000 0.487 221 H N 1.138 120.178 119.070 -0.050 0.000 2.546 221 H HA -0.014 4.539 4.556 -0.004 0.000 0.277 221 H C 1.513 176.802 175.328 -0.066 0.000 1.004 221 H CA 1.135 57.133 56.048 -0.083 0.000 1.231 221 H CB -0.550 29.135 29.762 -0.129 0.000 1.382 221 H HN 0.590 nan 8.280 nan 0.000 0.580 222 I N -1.025 119.151 120.570 -0.657 0.000 3.010 222 I HA -0.147 4.020 4.170 -0.005 0.000 0.271 222 I C 2.090 178.103 176.117 -0.173 0.000 1.293 222 I CA 0.469 61.509 61.300 -0.433 0.000 1.452 222 I CB -0.542 37.357 38.000 -0.167 0.000 1.082 222 I HN 0.088 nan 8.210 nan 0.000 0.484 223 L N 1.303 122.434 121.223 -0.153 0.000 2.191 223 L HA -0.077 4.261 4.340 -0.005 0.000 0.212 223 L C 2.264 179.062 176.870 -0.120 0.000 1.103 223 L CA 1.521 56.314 54.840 -0.078 0.000 0.769 223 L CB -0.355 41.673 42.059 -0.052 0.000 0.908 223 L HN 0.141 nan 8.230 nan 0.000 0.438 224 V N -0.696 119.071 119.914 -0.244 0.000 2.867 224 V HA -0.225 3.892 4.120 -0.005 0.000 0.260 224 V C 1.875 177.700 176.094 -0.447 0.000 1.099 224 V CA 1.434 63.529 62.300 -0.341 0.000 1.122 224 V CB -1.240 30.326 31.823 -0.428 0.000 0.708 224 V HN 0.564 nan 8.190 nan 0.000 0.490 225 H N 0.457 119.440 119.070 -0.144 0.000 2.586 225 H HA 0.114 4.667 4.556 -0.005 0.000 0.273 225 H C 2.056 177.410 175.328 0.043 0.000 0.997 225 H CA 0.479 56.445 56.048 -0.137 0.000 1.177 225 H CB 0.162 29.753 29.762 -0.285 0.000 1.471 225 H HN 0.609 nan 8.280 nan 0.000 0.538 226 K N 0.716 121.191 120.400 0.124 0.000 2.228 226 K HA -0.160 4.157 4.320 -0.005 0.000 0.205 226 K C 0.124 176.885 176.600 0.268 0.000 1.045 226 K CA 1.959 58.342 56.287 0.160 0.000 0.931 226 K CB 0.120 32.680 32.500 0.100 0.000 0.727 226 K HN 0.012 nan 8.250 nan 0.000 0.458 227 D N 0.130 120.661 120.400 0.220 0.000 2.433 227 D HA 0.080 4.717 4.640 -0.005 0.000 0.211 227 D C -0.500 175.940 176.300 0.233 0.000 1.114 227 D CA -0.216 53.922 54.000 0.229 0.000 0.837 227 D CB 0.034 40.876 40.800 0.070 0.000 0.984 227 D HN 0.137 nan 8.370 nan 0.000 0.505 228 N N 0.952 119.813 118.700 0.268 0.000 2.458 228 N HA -0.036 4.702 4.740 -0.005 0.000 0.258 228 N C 1.638 177.314 175.510 0.276 0.000 1.219 228 N CA 0.374 53.580 53.050 0.260 0.000 0.902 228 N CB 1.037 39.734 38.487 0.350 0.000 1.076 228 N HN 0.091 nan 8.380 nan 0.000 0.455 229 T N -0.289 114.370 114.554 0.175 0.000 2.720 229 T HA -0.195 4.152 4.350 -0.005 0.000 0.268 229 T C 1.852 176.580 174.700 0.047 0.000 1.037 229 T CA 0.753 62.921 62.100 0.114 0.000 1.144 229 T CB -0.294 68.604 68.868 0.049 0.000 0.864 229 T HN 0.578 nan 8.240 nan 0.000 0.444 230 I N 1.027 121.594 120.570 -0.004 0.000 2.264 230 I HA -0.158 4.010 4.170 -0.005 0.000 0.248 230 I C 2.351 178.156 176.117 -0.519 0.000 1.111 230 I CA 1.046 62.189 61.300 -0.262 0.000 1.382 230 I CB -0.141 37.700 38.000 -0.265 0.000 1.060 230 I HN 0.107 nan 8.210 nan 0.000 0.418 231 V N 0.620 120.409 119.914 -0.209 0.000 2.407 231 V HA -0.318 3.799 4.120 -0.005 0.000 0.248 231 V C 2.078 177.961 176.094 -0.352 0.000 1.055 231 V CA 2.304 64.480 62.300 -0.207 0.000 1.049 231 V CB -1.089 30.752 31.823 0.030 0.000 0.662 231 V HN 0.535 nan 8.190 nan 0.000 0.455 232 H N -0.536 118.481 119.070 -0.088 0.000 2.525 232 H HA 0.331 4.885 4.556 -0.005 0.000 0.275 232 H C 2.100 177.358 175.328 -0.116 0.000 0.984 232 H CA 0.894 56.903 56.048 -0.065 0.000 1.264 232 H CB -0.148 29.601 29.762 -0.021 0.000 1.432 232 H HN 0.416 nan 8.280 nan 0.000 0.549 233 A N 0.783 123.550 122.820 -0.088 0.000 1.930 233 A HA -0.048 4.269 4.320 -0.005 0.000 0.215 233 A C 1.842 179.302 177.584 -0.206 0.000 1.176 233 A CA 1.057 53.020 52.037 -0.125 0.000 0.632 233 A CB -0.065 18.852 19.000 -0.139 0.000 0.819 233 A HN 0.195 nan 8.150 nan 0.000 0.445 234 M N -1.232 118.119 119.600 -0.414 0.000 2.556 234 M HA 0.063 4.541 4.480 -0.005 0.000 0.245 234 M C 0.498 176.644 176.300 -0.258 0.000 1.128 234 M CA 0.954 55.964 55.300 -0.483 0.000 1.069 234 M CB -0.967 30.901 32.600 -1.221 0.000 1.469 234 M HN 0.516 nan 8.290 nan 0.000 0.494 235 D N 0.149 120.436 120.400 -0.188 0.000 2.772 235 D HA -0.177 4.460 4.640 -0.005 0.000 0.233 235 D C -0.645 175.712 176.300 0.096 0.000 1.143 235 D CA 0.347 54.327 54.000 -0.033 0.000 0.700 235 D CB -0.475 40.331 40.800 0.010 0.000 1.076 235 D HN 0.229 nan 8.370 nan 0.000 0.430 236 W N -0.668 120.597 121.300 -0.057 0.000 2.042 236 W HA 0.315 4.972 4.660 -0.005 0.000 0.358 236 W C 0.975 177.483 176.519 -0.018 0.000 1.325 236 W CA -0.488 56.830 57.345 -0.045 0.000 1.311 236 W CB 0.023 29.454 29.460 -0.048 0.000 1.210 236 W HN -0.126 nan 8.180 nan 0.000 0.620 237 V N 3.947 124.006 119.914 0.242 0.000 2.204 237 V HA 0.120 4.237 4.120 -0.005 0.000 0.264 237 V C -0.437 175.758 176.094 0.167 0.000 1.106 237 V CA -0.697 61.695 62.300 0.154 0.000 0.947 237 V CB 0.076 31.962 31.823 0.106 0.000 1.164 237 V HN 0.236 nan 8.190 nan 0.000 0.461 238 L N 7.990 129.332 121.223 0.198 0.000 2.264 238 L HA 0.613 4.951 4.340 -0.005 0.000 0.287 238 L C -1.827 175.135 176.870 0.154 0.000 1.039 238 L CA -1.674 53.295 54.840 0.215 0.000 0.829 238 L CB 1.263 43.495 42.059 0.288 0.000 1.211 238 L HN 0.301 nan 8.230 nan 0.000 0.427 239 P HA 0.052 nan 4.420 nan 0.000 0.272 239 P C 0.983 178.329 177.300 0.078 0.000 1.240 239 P CA -0.273 62.880 63.100 0.089 0.000 0.791 239 P CB 1.030 32.769 31.700 0.065 0.000 0.978 240 L N -0.332 120.927 121.223 0.061 0.000 2.127 240 L HA 0.029 4.367 4.340 -0.005 0.000 0.211 240 L C 1.488 178.378 176.870 0.034 0.000 1.089 240 L CA 1.787 56.655 54.840 0.046 0.000 0.757 240 L CB -0.877 41.207 42.059 0.042 0.000 0.899 240 L HN 0.642 nan 8.230 nan 0.000 0.434 241 G N -1.177 107.650 108.800 0.044 0.000 2.466 241 G HA2 0.491 4.448 3.960 -0.005 0.000 0.291 241 G HA3 0.491 4.448 3.960 -0.005 0.000 0.291 241 G C -1.761 173.183 174.900 0.073 0.000 1.460 241 G CA -0.792 44.337 45.100 0.047 0.000 0.791 241 G HN -0.109 nan 8.290 nan 0.000 0.505 242 L N -0.127 121.161 121.223 0.109 0.000 2.342 242 L HA 0.714 5.052 4.340 -0.005 0.000 0.271 242 L C -0.507 176.573 176.870 0.350 0.000 1.008 242 L CA -0.926 54.032 54.840 0.195 0.000 0.818 242 L CB 2.102 44.252 42.059 0.151 0.000 1.296 242 L HN 0.305 nan 8.230 nan 0.000 0.427 243 L N 3.697 125.117 121.223 0.329 0.000 2.365 243 L HA 0.536 4.873 4.340 -0.005 0.000 0.273 243 L C -2.315 174.543 176.870 -0.021 0.000 1.000 243 L CA -1.788 53.174 54.840 0.203 0.000 0.819 243 L CB 2.654 44.763 42.059 0.082 0.000 1.284 243 L HN 0.316 nan 8.230 nan 0.000 0.418 244 P HA 0.088 nan 4.420 nan 0.000 0.276 244 P C 0.088 177.148 177.300 -0.400 0.000 1.230 244 P CA -0.218 62.354 63.100 -0.879 0.000 0.776 244 P CB 1.359 32.555 31.700 -0.840 0.000 0.888 245 T N -1.530 112.804 114.554 -0.367 0.000 2.985 245 T HA 0.191 4.538 4.350 -0.005 0.000 0.254 245 T C 0.657 175.266 174.700 -0.151 0.000 1.021 245 T CA 0.064 62.051 62.100 -0.187 0.000 0.957 245 T CB -0.199 68.594 68.868 -0.125 0.000 1.047 245 T HN 0.565 nan 8.240 nan 0.000 0.511 246 S N -0.314 115.274 115.700 -0.186 0.000 2.607 246 S HA 0.506 4.973 4.470 -0.005 0.000 0.273 246 S C -0.527 174.017 174.600 -0.094 0.000 1.148 246 S CA -0.684 57.450 58.200 -0.110 0.000 0.833 246 S CB 1.630 64.783 63.200 -0.079 0.000 1.130 246 S HN -0.122 nan 8.310 nan 0.000 0.470 247 D N 1.056 121.434 120.400 -0.037 0.000 2.264 247 D HA -0.003 4.634 4.640 -0.005 0.000 0.208 247 D C 0.655 176.982 176.300 0.045 0.000 0.966 247 D CA 1.407 55.408 54.000 0.001 0.000 0.864 247 D CB -0.167 40.644 40.800 0.017 0.000 0.933 247 D HN 0.772 nan 8.370 nan 0.000 0.499 248 D N -0.169 120.263 120.400 0.055 0.000 2.491 248 D HA -0.035 4.602 4.640 -0.005 0.000 0.228 248 D C 1.545 177.994 176.300 0.249 0.000 1.183 248 D CA -0.206 53.879 54.000 0.142 0.000 0.827 248 D CB -1.295 39.572 40.800 0.112 0.000 0.989 248 D HN 0.237 nan 8.370 nan 0.000 0.494 249 C N -0.695 118.694 119.300 0.148 0.000 2.449 249 C HA 0.288 4.745 4.460 -0.005 0.000 0.283 249 C C 0.831 176.155 174.990 0.557 0.000 1.453 249 C CA -0.594 58.543 59.018 0.198 0.000 1.779 249 C CB -1.426 26.051 27.740 -0.439 0.000 1.779 249 C HN 0.319 nan 8.230 nan 0.000 0.546 250 I N 0.921 121.735 120.570 0.407 0.000 2.533 250 I HA 0.557 4.724 4.170 -0.005 0.000 0.290 250 I C -0.103 176.153 176.117 0.232 0.000 1.056 250 I CA -0.480 60.987 61.300 0.278 0.000 1.057 250 I CB 1.768 39.928 38.000 0.267 0.000 1.240 250 I HN 0.116 nan 8.210 nan 0.000 0.423 251 A N 6.427 129.297 122.820 0.085 0.000 2.260 251 A HA 0.689 5.006 4.320 -0.005 0.000 0.314 251 A C -0.551 177.096 177.584 0.106 0.000 1.257 251 A CA -0.464 51.687 52.037 0.190 0.000 0.871 251 A CB 0.812 19.992 19.000 0.300 0.000 1.166 251 A HN 0.442 nan 8.150 nan 0.000 0.522 252 V N 3.863 123.863 119.914 0.143 0.000 2.406 252 V HA 0.318 4.436 4.120 -0.005 0.000 0.272 252 V C -0.036 176.129 176.094 0.118 0.000 1.043 252 V CA -0.295 62.084 62.300 0.132 0.000 0.915 252 V CB 1.195 33.106 31.823 0.146 0.000 0.988 252 V HN 0.598 nan 8.190 nan 0.000 0.466 253 V N 5.542 125.529 119.914 0.122 0.000 2.417 253 V HA 0.499 4.616 4.120 -0.005 0.000 0.291 253 V C 0.335 176.408 176.094 -0.036 0.000 1.024 253 V CA -0.432 61.922 62.300 0.089 0.000 0.861 253 V CB 1.553 33.482 31.823 0.177 0.000 0.985 253 V HN 1.059 nan 8.190 nan 0.000 0.436 254 E N 1.221 121.320 120.200 -0.168 0.000 3.918 254 E HA 0.265 4.612 4.350 -0.005 0.000 0.183 254 E C -1.211 175.077 176.600 -0.519 0.000 1.021 254 E CA -0.615 55.458 56.400 -0.545 0.000 1.431 254 E CB 0.398 29.735 29.700 -0.605 0.000 1.140 254 E HN 0.640 nan 8.360 nan 0.000 0.435 255 D N 2.894 123.120 120.400 -0.290 0.000 2.304 255 D HA -0.023 4.614 4.640 -0.005 0.000 0.250 255 D C 1.183 177.326 176.300 -0.261 0.000 1.107 255 D CA -0.190 53.686 54.000 -0.207 0.000 0.885 255 D CB 1.152 41.883 40.800 -0.115 0.000 1.192 255 D HN 0.170 nan 8.370 nan 0.000 0.436 256 D N 1.697 121.989 120.400 -0.179 0.000 2.204 256 D HA -0.291 4.346 4.640 -0.005 0.000 0.189 256 D C 0.416 176.594 176.300 -0.203 0.000 1.006 256 D CA 1.188 55.108 54.000 -0.133 0.000 0.855 256 D CB -0.186 40.605 40.800 -0.016 0.000 0.946 256 D HN 0.376 nan 8.370 nan 0.000 0.448 257 D N 0.923 121.228 120.400 -0.157 0.000 2.422 257 D HA 0.428 5.065 4.640 -0.005 0.000 0.227 257 D C 0.352 176.482 176.300 -0.283 0.000 1.190 257 D CA 0.432 54.326 54.000 -0.176 0.000 0.905 257 D CB 0.409 41.207 40.800 -0.003 0.000 1.034 257 D HN 0.456 nan 8.370 nan 0.000 0.507 258 G N 3.679 112.075 108.800 -0.674 0.000 2.359 258 G HA2 -0.002 3.955 3.960 -0.005 0.000 0.314 258 G HA3 -0.002 3.955 3.960 -0.005 0.000 0.314 258 G C -3.167 171.508 174.900 -0.376 0.000 1.364 258 G CA -1.010 43.873 45.100 -0.362 0.000 0.978 258 G HN 0.254 nan 8.290 nan 0.000 0.615 259 P HA 0.336 nan 4.420 nan 0.000 0.274 259 P C -1.007 176.178 177.300 -0.193 0.000 1.231 259 P CA -0.091 62.865 63.100 -0.239 0.000 0.790 259 P CB 0.890 32.329 31.700 -0.435 0.000 0.951 260 K N 1.729 122.017 120.400 -0.186 0.000 2.281 260 K HA 0.677 4.995 4.320 -0.005 0.000 0.272 260 K C 0.549 177.123 176.600 -0.044 0.000 1.048 260 K CA -0.299 55.878 56.287 -0.184 0.000 0.898 260 K CB 1.339 33.704 32.500 -0.226 0.000 1.128 260 K HN 0.826 nan 8.250 nan 0.000 0.460 261 G N 1.532 110.373 108.800 0.068 0.000 2.510 261 G HA2 0.524 4.481 3.960 -0.005 0.000 0.277 261 G HA3 0.524 4.481 3.960 -0.005 0.000 0.277 261 G C -1.409 173.636 174.900 0.242 0.000 1.223 261 G CA -0.755 44.433 45.100 0.145 0.000 0.887 261 G HN 0.455 nan 8.290 nan 0.000 0.485 262 M N -1.630 118.083 119.600 0.187 0.000 2.531 262 M HA 0.889 5.367 4.480 -0.005 0.000 0.286 262 M C -1.432 174.845 176.300 -0.038 0.000 1.232 262 M CA -1.072 54.279 55.300 0.085 0.000 0.877 262 M CB 2.548 35.182 32.600 0.055 0.000 1.726 262 M HN 0.620 nan 8.290 nan 0.000 0.463 263 M N 2.555 122.001 119.600 -0.256 0.000 2.253 263 M HA 0.448 4.926 4.480 -0.005 0.000 0.314 263 M C -1.615 174.386 176.300 -0.498 0.000 1.019 263 M CA -0.013 54.974 55.300 -0.523 0.000 0.932 263 M CB 2.273 34.194 32.600 -1.131 0.000 1.606 263 M HN 0.769 nan 8.290 nan 0.000 0.430 264 Q N 3.766 123.370 119.800 -0.327 0.000 2.278 264 Q HA 0.233 4.570 4.340 -0.005 0.000 0.257 264 Q C -1.128 174.805 176.000 -0.112 0.000 0.928 264 Q CA -0.002 55.716 55.803 -0.141 0.000 0.932 264 Q CB 0.949 29.594 28.738 -0.155 0.000 1.221 264 Q HN 0.815 nan 8.270 nan 0.000 0.434 265 W N 4.132 125.655 121.300 0.371 0.000 1.303 265 W HA 0.179 4.837 4.660 -0.005 0.000 0.478 265 W C -0.221 176.545 176.519 0.412 0.000 0.604 265 W CA -0.480 57.083 57.345 0.362 0.000 2.319 265 W CB -0.154 29.503 29.460 0.327 0.000 1.443 265 W HN 0.340 nan 8.180 nan 0.000 0.249 266 L N 1.544 122.981 121.223 0.356 0.000 2.461 266 L HA 0.116 4.453 4.340 -0.005 0.000 0.272 266 L C 0.557 177.711 176.870 0.473 0.000 1.197 266 L CA -0.479 54.485 54.840 0.206 0.000 0.836 266 L CB -0.035 42.031 42.059 0.012 0.000 1.105 266 L HN 0.254 nan 8.230 nan 0.000 0.477 267 F N -0.122 119.946 119.950 0.197 0.000 3.040 267 F HA -0.229 4.295 4.527 -0.005 0.000 0.298 267 F C 0.509 176.419 175.800 0.183 0.000 0.948 267 F CA 0.912 59.031 58.000 0.198 0.000 1.022 267 F CB -1.930 37.227 39.000 0.261 0.000 1.023 267 F HN 0.755 nan 8.300 nan 0.000 0.742 268 T N -5.275 109.433 114.554 0.258 0.000 2.762 268 T HA 0.482 4.829 4.350 -0.005 0.000 0.301 268 T C 0.600 175.379 174.700 0.132 0.000 1.299 268 T CA -0.355 61.854 62.100 0.181 0.000 1.005 268 T CB 1.703 70.690 68.868 0.198 0.000 1.377 268 T HN -0.184 nan 8.240 nan 0.000 0.504 269 D N 0.256 120.694 120.400 0.063 0.000 2.218 269 D HA -0.031 4.607 4.640 -0.005 0.000 0.204 269 D C 1.568 177.876 176.300 0.013 0.000 0.976 269 D CA 0.989 55.006 54.000 0.028 0.000 0.853 269 D CB -0.193 40.602 40.800 -0.008 0.000 0.939 269 D HN 0.624 nan 8.370 nan 0.000 0.481 270 K N -0.904 119.514 120.400 0.029 0.000 2.442 270 K HA -0.083 4.234 4.320 -0.005 0.000 0.198 270 K C -0.112 176.312 176.600 -0.293 0.000 1.044 270 K CA 0.558 56.797 56.287 -0.080 0.000 0.948 270 K CB 0.004 32.529 32.500 0.041 0.000 0.762 270 K HN 0.241 nan 8.250 nan 0.000 0.472 271 W N 0.472 121.803 121.300 0.052 0.000 2.591 271 W HA 0.373 5.031 4.660 -0.005 0.000 0.311 271 W C -1.111 175.382 176.519 -0.043 0.000 1.003 271 W CA -0.789 56.564 57.345 0.013 0.000 1.332 271 W CB 1.243 30.707 29.460 0.006 0.000 1.272 271 W HN -0.168 nan 8.180 nan 0.000 0.412 272 A N 6.015 128.919 122.820 0.140 0.000 2.289 272 A HA 0.663 4.980 4.320 -0.005 0.000 0.298 272 A C -2.174 175.455 177.584 0.076 0.000 1.208 272 A CA -1.429 50.652 52.037 0.073 0.000 0.845 272 A CB 0.137 19.158 19.000 0.035 0.000 1.125 272 A HN 0.290 nan 8.150 nan 0.000 0.517 273 P HA 0.269 nan 4.420 nan 0.000 0.278 273 P C -0.759 176.562 177.300 0.035 0.000 1.238 273 P CA -0.120 62.987 63.100 0.012 0.000 0.794 273 P CB 1.372 33.048 31.700 -0.039 0.000 0.955 274 V N 4.725 124.666 119.914 0.045 0.000 2.304 274 V HA 0.094 4.211 4.120 -0.005 0.000 0.278 274 V C 0.971 177.094 176.094 0.047 0.000 1.018 274 V CA -0.159 62.169 62.300 0.046 0.000 0.814 274 V CB 0.912 32.765 31.823 0.049 0.000 1.021 274 V HN 0.380 nan 8.190 nan 0.000 0.440 275 L N 3.818 125.069 121.223 0.047 0.000 2.667 275 L HA 0.468 4.805 4.340 -0.005 0.000 0.232 275 L C 0.641 177.540 176.870 0.049 0.000 1.138 275 L CA 0.743 55.615 54.840 0.053 0.000 0.921 275 L CB -0.199 41.894 42.059 0.056 0.000 1.180 275 L HN 0.740 nan 8.230 nan 0.000 0.487 276 E N -0.171 120.055 120.200 0.043 0.000 2.401 276 E HA 0.271 4.618 4.350 -0.005 0.000 0.280 276 E C -1.334 175.286 176.600 0.033 0.000 1.039 276 E CA -0.549 55.874 56.400 0.039 0.000 0.814 276 E CB 1.349 31.072 29.700 0.037 0.000 1.275 276 E HN 0.045 nan 8.360 nan 0.000 0.448 277 N N 2.206 120.925 118.700 0.030 0.000 2.732 277 N HA 0.091 4.828 4.740 -0.005 0.000 0.247 277 N C 0.102 175.626 175.510 0.023 0.000 1.305 277 N CA 0.067 53.132 53.050 0.025 0.000 0.762 277 N CB 0.777 39.278 38.487 0.024 0.000 1.361 277 N HN 0.438 nan 8.380 nan 0.000 0.545 278 Q N 0.617 120.430 119.800 0.022 0.000 2.096 278 Q HA -0.254 4.083 4.340 -0.005 0.000 0.204 278 Q C 1.358 177.367 176.000 0.016 0.000 0.982 278 Q CA 1.513 57.327 55.803 0.019 0.000 0.850 278 Q CB 0.036 28.785 28.738 0.018 0.000 0.901 278 Q HN 0.668 nan 8.270 nan 0.000 0.422 279 E N 0.605 120.814 120.200 0.015 0.000 2.209 279 E HA -0.180 4.168 4.350 -0.005 0.000 0.196 279 E C 1.147 177.753 176.600 0.011 0.000 0.993 279 E CA 0.795 57.202 56.400 0.012 0.000 0.819 279 E CB 0.129 29.835 29.700 0.011 0.000 0.745 279 E HN 0.357 nan 8.360 nan 0.000 0.477 280 L N -1.124 120.106 121.223 0.013 0.000 2.766 280 L HA 0.322 4.659 4.340 -0.005 0.000 0.242 280 L C 1.060 177.939 176.870 0.014 0.000 1.136 280 L CA 0.165 55.012 54.840 0.011 0.000 0.933 280 L CB 0.804 42.870 42.059 0.011 0.000 1.241 280 L HN 0.275 nan 8.230 nan 0.000 0.522 281 G N 1.442 110.252 108.800 0.016 0.000 2.198 281 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.257 281 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.257 281 G C -0.111 174.804 174.900 0.024 0.000 1.042 281 G CA 0.072 45.183 45.100 0.019 0.000 0.791 281 G HN 0.240 nan 8.290 nan 0.000 0.502 282 L N -0.727 120.513 121.223 0.027 0.000 2.325 282 L HA 0.836 5.173 4.340 -0.005 0.000 0.278 282 L C 0.312 177.206 176.870 0.040 0.000 1.023 282 L CA -0.905 53.956 54.840 0.036 0.000 0.811 282 L CB 2.231 44.310 42.059 0.035 0.000 1.249 282 L HN 0.162 nan 8.230 nan 0.000 0.431 283 K N 1.938 122.368 120.400 0.049 0.000 2.606 283 K HA 0.296 4.613 4.320 -0.005 0.000 0.259 283 K C -1.641 174.997 176.600 0.063 0.000 1.001 283 K CA -0.570 55.748 56.287 0.052 0.000 0.881 283 K CB 1.950 34.477 32.500 0.046 0.000 1.288 283 K HN 0.296 nan 8.250 nan 0.000 0.452 284 V N 4.959 124.912 119.914 0.065 0.000 2.381 284 V HA 0.090 4.207 4.120 -0.005 0.000 0.257 284 V C 0.048 176.184 176.094 0.070 0.000 1.057 284 V CA 0.008 62.352 62.300 0.072 0.000 1.013 284 V CB 0.393 32.262 31.823 0.077 0.000 1.069 284 V HN 0.596 nan 8.190 nan 0.000 0.484 285 E N 4.119 124.362 120.200 0.072 0.000 2.167 285 E HA 0.661 5.008 4.350 -0.005 0.000 0.284 285 E C 0.361 177.001 176.600 0.067 0.000 1.016 285 E CA -0.090 56.350 56.400 0.068 0.000 0.817 285 E CB 2.084 31.827 29.700 0.071 0.000 1.080 285 E HN 0.815 nan 8.360 nan 0.000 0.397 286 G N 1.862 110.704 108.800 0.070 0.000 2.503 286 G HA2 0.266 4.223 3.960 -0.005 0.000 0.305 286 G HA3 0.266 4.223 3.960 -0.005 0.000 0.305 286 G C -0.182 174.768 174.900 0.082 0.000 1.575 286 G CA -0.706 44.441 45.100 0.078 0.000 0.890 286 G HN 0.404 nan 8.290 nan 0.000 0.612 287 L N -0.098 121.174 121.223 0.082 0.000 2.817 287 L HA 0.339 4.677 4.340 -0.005 0.000 0.248 287 L C 1.110 178.030 176.870 0.084 0.000 1.133 287 L CA -0.163 54.723 54.840 0.076 0.000 0.935 287 L CB 0.434 42.531 42.059 0.063 0.000 1.266 287 L HN 0.353 nan 8.230 nan 0.000 0.535 288 K N 2.274 122.741 120.400 0.113 0.000 2.262 288 K HA 0.309 4.626 4.320 -0.005 0.000 0.288 288 K C 0.492 177.141 176.600 0.082 0.000 1.090 288 K CA -0.142 56.224 56.287 0.133 0.000 0.918 288 K CB 0.641 33.280 32.500 0.232 0.000 1.139 288 K HN 0.074 nan 8.250 nan 0.000 0.462 289 G N 3.273 112.072 108.800 -0.002 0.000 2.353 289 G HA2 0.108 4.065 3.960 -0.005 0.000 0.239 289 G HA3 0.108 4.065 3.960 -0.005 0.000 0.239 289 G C -0.664 174.019 174.900 -0.362 0.000 1.295 289 G CA -0.309 44.692 45.100 -0.166 0.000 0.884 289 G HN 0.582 nan 8.290 nan 0.000 0.537 290 R N 1.057 121.260 120.500 -0.496 0.000 2.472 290 R HA 0.256 4.594 4.340 -0.005 0.000 0.294 290 R C -0.709 175.276 176.300 -0.525 0.000 1.243 290 R CA -0.599 55.158 56.100 -0.571 0.000 1.023 290 R CB 0.072 29.958 30.300 -0.691 0.000 1.157 290 R HN 0.659 nan 8.270 nan 0.000 0.530 291 H N 4.296 123.112 119.070 -0.423 0.000 2.473 291 H HA 0.384 4.937 4.556 -0.005 0.000 0.327 291 H C -0.538 174.289 175.328 -0.834 0.000 1.105 291 H CA -0.217 55.236 56.048 -0.991 0.000 1.280 291 H CB 1.262 30.651 29.762 -0.622 0.000 1.450 291 H HN 0.653 nan 8.280 nan 0.000 0.492 292 Y N -0.467 119.258 120.300 -0.958 0.000 2.750 292 Y HA 0.589 5.136 4.550 -0.005 0.000 0.335 292 Y C -1.330 174.233 175.900 -0.561 0.000 1.252 292 Y CA -1.358 56.252 58.100 -0.816 0.000 1.064 292 Y CB 1.716 40.012 38.460 -0.274 0.000 1.321 292 Y HN 0.553 nan 8.280 nan 0.000 0.451 293 R N 1.142 121.454 120.500 -0.314 0.000 2.535 293 R HA 0.576 4.914 4.340 -0.005 0.000 0.274 293 R C -1.726 174.549 176.300 -0.042 0.000 1.090 293 R CA -0.359 55.690 56.100 -0.085 0.000 0.930 293 R CB 1.936 32.294 30.300 0.096 0.000 1.223 293 R HN 1.069 nan 8.270 nan 0.000 0.441 294 T N 0.299 114.839 114.554 -0.024 0.000 2.902 294 T HA 0.723 5.071 4.350 -0.005 0.000 0.283 294 T C -0.263 174.376 174.700 -0.102 0.000 1.009 294 T CA -0.615 61.451 62.100 -0.056 0.000 1.051 294 T CB 1.643 70.505 68.868 -0.010 0.000 0.999 294 T HN 0.588 nan 8.240 nan 0.000 0.474 295 S N 0.388 116.015 115.700 -0.121 0.000 2.550 295 S HA 0.747 5.214 4.470 -0.005 0.000 0.270 295 S C -1.281 173.168 174.600 -0.252 0.000 1.145 295 S CA -0.877 57.226 58.200 -0.161 0.000 0.852 295 S CB 1.710 64.872 63.200 -0.063 0.000 1.119 295 S HN 1.255 nan 8.310 nan 0.000 0.465 296 V N 1.685 121.379 119.914 -0.366 0.000 2.760 296 V HA 0.886 5.003 4.120 -0.005 0.000 0.309 296 V C -0.987 174.915 176.094 -0.320 0.000 1.077 296 V CA -0.195 61.803 62.300 -0.503 0.000 0.910 296 V CB 1.676 32.843 31.823 -1.095 0.000 1.008 296 V HN 1.648 nan 8.190 nan 0.000 0.424 297 V N 4.171 123.919 119.914 -0.276 0.000 3.040 297 V HA 0.674 4.791 4.120 -0.005 0.000 0.312 297 V C -0.368 175.778 176.094 0.086 0.000 1.115 297 V CA -1.096 61.127 62.300 -0.128 0.000 0.998 297 V CB 1.859 33.451 31.823 -0.386 0.000 1.042 297 V HN 0.879 nan 8.190 nan 0.000 0.433 298 L N 3.497 124.858 121.223 0.231 0.000 2.483 298 L HA 0.296 4.633 4.340 -0.005 0.000 0.276 298 L C -1.153 175.785 176.870 0.114 0.000 1.213 298 L CA -1.025 53.977 54.840 0.269 0.000 0.843 298 L CB 1.192 43.356 42.059 0.175 0.000 1.107 298 L HN 0.615 nan 8.230 nan 0.000 0.487 299 P HA 0.057 nan 4.420 nan 0.000 0.249 299 P C 0.361 177.912 177.300 0.418 0.000 1.241 299 P CA 0.558 63.651 63.100 -0.012 0.000 0.781 299 P CB 0.470 31.908 31.700 -0.437 0.000 1.088 300 G N -0.863 108.156 108.800 0.364 0.000 2.614 300 G HA2 0.012 3.969 3.960 -0.005 0.000 0.223 300 G HA3 0.012 3.969 3.960 -0.005 0.000 0.223 300 G C -0.850 174.109 174.900 0.099 0.000 1.171 300 G CA -0.718 44.551 45.100 0.283 0.000 0.938 300 G HN 0.084 nan 8.290 nan 0.000 0.561 301 V N 1.128 120.945 119.914 -0.161 0.000 2.409 301 V HA 0.722 4.840 4.120 -0.005 0.000 0.291 301 V C 0.368 176.254 176.094 -0.347 0.000 1.020 301 V CA -1.033 61.008 62.300 -0.430 0.000 0.848 301 V CB 1.637 33.086 31.823 -0.624 0.000 0.990 301 V HN 0.608 nan 8.190 nan 0.000 0.430 302 L N 5.548 126.620 121.223 -0.252 0.000 2.312 302 L HA 0.704 5.041 4.340 -0.005 0.000 0.281 302 L C -0.310 176.485 176.870 -0.125 0.000 1.070 302 L CA 0.052 54.812 54.840 -0.133 0.000 0.805 302 L CB 1.251 43.343 42.059 0.055 0.000 1.174 302 L HN 0.827 nan 8.230 nan 0.000 0.434 303 M N 5.496 125.031 119.600 -0.107 0.000 2.259 303 M HA 0.560 5.038 4.480 -0.005 0.000 0.304 303 M C -1.799 174.387 176.300 -0.190 0.000 1.019 303 M CA -0.645 54.578 55.300 -0.129 0.000 0.922 303 M CB 1.670 34.291 32.600 0.034 0.000 1.600 303 M HN 0.360 nan 8.290 nan 0.000 0.433 304 V N 4.693 124.432 119.914 -0.291 0.000 2.284 304 V HA 0.322 4.439 4.120 -0.005 0.000 0.274 304 V C -0.375 175.558 176.094 -0.269 0.000 1.023 304 V CA -0.685 61.459 62.300 -0.259 0.000 0.808 304 V CB 0.902 32.506 31.823 -0.365 0.000 1.035 304 V HN 0.874 nan 8.190 nan 0.000 0.445 305 E N 3.119 123.147 120.200 -0.287 0.000 2.392 305 E HA 0.148 4.495 4.350 -0.005 0.000 0.264 305 E C 0.592 176.853 176.600 -0.566 0.000 1.024 305 E CA -0.054 56.099 56.400 -0.412 0.000 0.903 305 E CB 0.156 29.587 29.700 -0.450 0.000 0.963 305 E HN 0.677 nan 8.360 nan 0.000 0.432 306 N N 1.580 119.975 118.700 -0.508 0.000 2.758 306 N HA -0.168 4.569 4.740 -0.005 0.000 0.248 306 N C -1.940 173.401 175.510 -0.281 0.000 1.076 306 N CA 0.580 53.346 53.050 -0.472 0.000 0.696 306 N CB -0.443 37.544 38.487 -0.834 0.000 0.979 306 N HN 0.572 nan 8.380 nan 0.000 0.550 307 W N 0.531 121.590 121.300 -0.402 0.000 2.957 307 W HA 0.447 5.105 4.660 -0.005 0.000 0.336 307 W C -2.459 173.852 176.519 -0.348 0.000 1.087 307 W CA -1.704 55.405 57.345 -0.393 0.000 1.235 307 W CB 1.698 30.899 29.460 -0.433 0.000 1.399 307 W HN -0.037 nan 8.180 nan 0.000 0.480 308 P HA 0.097 nan 4.420 nan 0.000 0.255 308 P C -0.448 176.454 177.300 -0.664 0.000 1.248 308 P CA 0.948 63.284 63.100 -1.274 0.000 0.807 308 P CB 1.201 32.300 31.700 -1.002 0.000 1.150 309 E N -0.551 119.420 120.200 -0.383 0.000 2.430 309 E HA 0.247 4.594 4.350 -0.005 0.000 0.279 309 E C -0.744 175.761 176.600 -0.159 0.000 1.003 309 E CA -0.923 55.364 56.400 -0.188 0.000 0.801 309 E CB 1.456 31.163 29.700 0.011 0.000 1.313 309 E HN -0.024 nan 8.360 nan 0.000 0.459 310 E N 0.584 120.703 120.200 -0.135 0.000 2.481 310 E HA -0.043 4.304 4.350 -0.005 0.000 0.263 310 E C -0.471 176.019 176.600 -0.183 0.000 0.992 310 E CA 0.915 57.175 56.400 -0.233 0.000 0.938 310 E CB 0.074 29.591 29.700 -0.304 0.000 0.933 310 E HN 0.603 nan 8.360 nan 0.000 0.453 311 H N -1.975 117.081 119.070 -0.023 0.000 3.641 311 H HA -0.175 4.378 4.556 -0.005 0.000 0.193 311 H C -0.606 174.672 175.328 -0.084 0.000 1.013 311 H CA 0.573 56.600 56.048 -0.035 0.000 1.212 311 H CB -1.082 28.667 29.762 -0.023 0.000 1.089 311 H HN 0.151 nan 8.280 nan 0.000 0.339 312 V N 0.791 120.687 119.914 -0.031 0.000 2.581 312 V HA 0.637 4.754 4.120 -0.005 0.000 0.303 312 V C -0.117 175.905 176.094 -0.120 0.000 1.041 312 V CA -0.389 61.864 62.300 -0.077 0.000 0.907 312 V CB 2.101 33.868 31.823 -0.094 0.000 0.994 312 V HN 0.070 nan 8.190 nan 0.000 0.442 313 V N 3.897 123.742 119.914 -0.115 0.000 2.925 313 V HA 0.586 4.704 4.120 -0.005 0.000 0.311 313 V C -0.841 175.096 176.094 -0.262 0.000 1.104 313 V CA -0.367 61.794 62.300 -0.233 0.000 0.954 313 V CB 2.119 33.740 31.823 -0.336 0.000 1.022 313 V HN 1.025 nan 8.190 nan 0.000 0.427 314 Q N 3.602 123.217 119.800 -0.308 0.000 2.282 314 Q HA 0.570 4.907 4.340 -0.005 0.000 0.260 314 Q C -2.070 173.682 176.000 -0.413 0.000 0.964 314 Q CA -0.525 55.155 55.803 -0.205 0.000 0.880 314 Q CB 1.875 30.592 28.738 -0.035 0.000 1.286 314 Q HN 0.783 nan 8.270 nan 0.000 0.445 315 Y N 1.243 121.543 120.300 0.000 0.000 2.446 315 Y HA 0.451 4.998 4.550 -0.004 0.000 0.345 315 Y C -0.395 175.414 175.900 -0.150 0.000 0.984 315 Y CA -0.812 57.183 58.100 -0.175 0.000 1.058 315 Y CB 2.274 40.594 38.460 -0.233 0.000 1.220 315 Y HN 0.534 nan 8.280 nan 0.000 0.455 316 E N 2.441 122.531 120.200 -0.183 0.000 2.314 316 E HA 0.321 4.668 4.350 -0.005 0.000 0.272 316 E C -1.530 174.792 176.600 -0.463 0.000 0.884 316 E CA -0.858 55.448 56.400 -0.157 0.000 0.753 316 E CB 2.534 32.216 29.700 -0.030 0.000 1.213 316 E HN 0.489 nan 8.360 nan 0.000 0.432 317 W N 1.211 122.284 121.300 -0.379 0.000 2.882 317 W HA 0.390 5.047 4.660 -0.005 0.000 0.345 317 W C -0.936 175.276 176.519 -0.513 0.000 1.125 317 W CA -0.648 56.503 57.345 -0.324 0.000 1.167 317 W CB 1.646 30.974 29.460 -0.221 0.000 1.431 317 W HN 0.598 nan 8.180 nan 0.000 0.543 318 Y N 0.672 121.291 120.300 0.532 0.000 2.592 318 Y HA 0.258 4.805 4.550 -0.005 0.000 0.354 318 Y C 0.100 176.223 175.900 0.371 0.000 1.063 318 Y CA -0.729 57.659 58.100 0.479 0.000 1.205 318 Y CB 0.244 38.901 38.460 0.328 0.000 1.106 318 Y HN -0.151 nan 8.280 nan 0.000 0.649 319 V N 3.964 124.089 119.914 0.351 0.000 2.470 319 V HA 0.167 4.284 4.120 -0.005 0.000 0.276 319 V C -2.154 173.911 176.094 -0.048 0.000 1.040 319 V CA -1.863 60.455 62.300 0.030 0.000 1.008 319 V CB 0.593 32.363 31.823 -0.088 0.000 0.990 319 V HN 0.344 nan 8.190 nan 0.000 0.477 320 P HA 0.254 nan 4.420 nan 0.000 0.271 320 P C 0.458 177.674 177.300 -0.140 0.000 1.220 320 P CA 0.226 63.203 63.100 -0.205 0.000 0.768 320 P CB 0.846 32.239 31.700 -0.512 0.000 0.848 321 I N 0.759 121.315 120.570 -0.023 0.000 2.900 321 I HA 0.057 4.224 4.170 -0.005 0.000 0.251 321 I C 1.296 177.435 176.117 0.036 0.000 1.102 321 I CA 0.925 62.242 61.300 0.027 0.000 1.457 321 I CB -0.080 37.959 38.000 0.066 0.000 1.285 321 I HN 0.386 nan 8.210 nan 0.000 0.459 322 T N -2.699 111.813 114.554 -0.070 0.000 2.676 322 T HA 0.170 4.517 4.350 -0.005 0.000 0.269 322 T C 0.280 174.599 174.700 -0.636 0.000 0.952 322 T CA -0.315 61.581 62.100 -0.340 0.000 1.040 322 T CB 1.099 69.793 68.868 -0.289 0.000 1.352 322 T HN 0.225 nan 8.240 nan 0.000 0.554 323 D N -0.146 119.464 120.400 -1.317 0.000 2.363 323 D HA 0.001 4.638 4.640 -0.005 0.000 0.220 323 D C 0.581 176.739 176.300 -0.236 0.000 0.994 323 D CA 0.576 54.049 54.000 -0.878 0.000 0.890 323 D CB -0.245 39.813 40.800 -1.236 0.000 0.906 323 D HN 0.732 nan 8.370 nan 0.000 0.530 324 D N -0.422 119.853 120.400 -0.208 0.000 2.594 324 D HA 0.041 4.679 4.640 -0.005 0.000 0.256 324 D C -0.278 176.008 176.300 -0.024 0.000 1.393 324 D CA -0.297 53.653 54.000 -0.084 0.000 0.797 324 D CB -0.180 40.454 40.800 -0.277 0.000 1.110 324 D HN 0.100 nan 8.370 nan 0.000 0.495 325 T N -2.172 112.375 114.554 -0.012 0.000 2.900 325 T HA 0.627 4.974 4.350 -0.005 0.000 0.303 325 T C -0.741 173.996 174.700 0.061 0.000 1.142 325 T CA -0.818 61.269 62.100 -0.021 0.000 1.007 325 T CB 2.500 71.321 68.868 -0.078 0.000 1.156 325 T HN 0.338 nan 8.240 nan 0.000 0.490 326 H N 0.049 119.078 119.070 -0.069 0.000 3.008 326 H HA 0.699 5.252 4.556 -0.005 0.000 0.354 326 H C -1.662 173.619 175.328 -0.079 0.000 1.252 326 H CA -0.758 55.284 56.048 -0.010 0.000 1.117 326 H CB 1.912 31.764 29.762 0.148 0.000 1.857 326 H HN 0.658 nan 8.280 nan 0.000 0.547 327 E N 1.427 121.593 120.200 -0.056 0.000 2.081 327 E HA 0.187 4.534 4.350 -0.005 0.000 0.276 327 E C -1.655 175.047 176.600 0.169 0.000 0.950 327 E CA -0.724 55.544 56.400 -0.219 0.000 0.776 327 E CB 0.340 29.649 29.700 -0.652 0.000 1.094 327 E HN 0.429 nan 8.360 nan 0.000 0.402 328 Y N 5.138 125.428 120.300 -0.017 0.000 2.404 328 Y HA 0.404 4.951 4.550 -0.005 0.000 0.344 328 Y C -1.364 174.570 175.900 0.058 0.000 0.995 328 Y CA -1.061 57.124 58.100 0.143 0.000 1.201 328 Y CB 0.266 38.809 38.460 0.138 0.000 1.151 328 Y HN 0.488 nan 8.280 nan 0.000 0.517 329 W N 5.388 126.495 121.300 -0.322 0.000 2.469 329 W HA 0.540 5.197 4.660 -0.004 0.000 0.320 329 W C -0.539 175.723 176.519 -0.428 0.000 1.086 329 W CA -0.779 56.400 57.345 -0.277 0.000 1.211 329 W CB 1.314 30.741 29.460 -0.054 0.000 1.298 329 W HN 0.495 nan 8.180 nan 0.000 0.525 330 E N 4.455 124.610 120.200 -0.075 0.000 2.302 330 E HA 0.454 4.801 4.350 -0.005 0.000 0.263 330 E C -1.194 175.543 176.600 0.229 0.000 0.897 330 E CA -0.439 55.937 56.400 -0.041 0.000 0.809 330 E CB 0.939 30.482 29.700 -0.263 0.000 1.270 330 E HN 0.557 nan 8.360 nan 0.000 0.410 331 I N 1.010 121.781 120.570 0.336 0.000 2.969 331 I HA 0.592 4.759 4.170 -0.005 0.000 0.307 331 I C -1.588 174.717 176.117 0.314 0.000 1.149 331 I CA -1.190 60.339 61.300 0.382 0.000 1.008 331 I CB 1.930 40.253 38.000 0.539 0.000 1.232 331 I HN 0.344 nan 8.210 nan 0.000 0.435 332 L N 4.631 126.032 121.223 0.297 0.000 2.362 332 L HA 0.724 5.061 4.340 -0.005 0.000 0.275 332 L C -0.802 176.309 176.870 0.402 0.000 0.998 332 L CA -1.022 53.990 54.840 0.286 0.000 0.820 332 L CB 2.089 44.324 42.059 0.294 0.000 1.270 332 L HN 0.427 nan 8.230 nan 0.000 0.415 333 V N 3.082 123.180 119.914 0.307 0.000 2.769 333 V HA 0.654 4.772 4.120 -0.005 0.000 0.312 333 V C -0.434 175.673 176.094 0.022 0.000 1.061 333 V CA -0.714 61.748 62.300 0.270 0.000 0.931 333 V CB 2.286 34.305 31.823 0.326 0.000 1.010 333 V HN 0.770 nan 8.190 nan 0.000 0.433 334 R N 2.113 122.490 120.500 -0.205 0.000 2.561 334 R HA 0.596 4.934 4.340 -0.005 0.000 0.266 334 R C -1.972 174.164 176.300 -0.274 0.000 1.091 334 R CA -0.510 55.325 56.100 -0.442 0.000 0.927 334 R CB 2.229 31.821 30.300 -1.181 0.000 1.240 334 R HN 0.522 nan 8.270 nan 0.000 0.449 335 V N 3.929 123.759 119.914 -0.140 0.000 2.470 335 V HA 0.201 4.318 4.120 -0.005 0.000 0.276 335 V C -0.296 175.746 176.094 -0.087 0.000 1.040 335 V CA -0.109 62.150 62.300 -0.068 0.000 1.008 335 V CB 0.930 32.739 31.823 -0.023 0.000 0.990 335 V HN 0.732 nan 8.190 nan 0.000 0.477 336 C N 8.137 127.415 119.300 -0.036 0.000 2.521 336 C HA 0.343 4.800 4.460 -0.005 0.000 0.291 336 C C -0.598 174.404 174.990 0.020 0.000 1.074 336 C CA -0.875 58.142 59.018 -0.001 0.000 1.495 336 C CB 1.050 28.827 27.740 0.062 0.000 1.862 336 C HN 0.723 nan 8.230 nan 0.000 0.418 337 P HA -0.058 nan 4.420 nan 0.000 0.219 337 P C 0.609 177.923 177.300 0.023 0.000 1.150 337 P CA 1.531 64.640 63.100 0.014 0.000 0.814 337 P CB 0.162 31.864 31.700 0.003 0.000 0.787 338 T N -4.239 110.331 114.554 0.027 0.000 2.950 338 T HA 0.303 4.650 4.350 -0.005 0.000 0.288 338 T C 0.805 175.534 174.700 0.047 0.000 1.035 338 T CA -0.607 61.512 62.100 0.032 0.000 1.028 338 T CB 1.715 70.598 68.868 0.025 0.000 1.109 338 T HN -0.292 nan 8.240 nan 0.000 0.514 339 D N -0.080 120.347 120.400 0.045 0.000 2.149 339 D HA -0.134 4.503 4.640 -0.005 0.000 0.198 339 D C 1.786 178.123 176.300 0.062 0.000 0.990 339 D CA 1.034 55.067 54.000 0.054 0.000 0.839 339 D CB 0.012 40.837 40.800 0.043 0.000 0.948 339 D HN 0.626 nan 8.370 nan 0.000 0.460 340 E N 0.529 120.759 120.200 0.049 0.000 2.077 340 E HA -0.143 4.204 4.350 -0.005 0.000 0.193 340 E C 1.621 178.262 176.600 0.068 0.000 0.989 340 E CA 0.863 57.291 56.400 0.047 0.000 0.800 340 E CB -0.173 29.545 29.700 0.030 0.000 0.746 340 E HN 0.392 nan 8.360 nan 0.000 0.452 341 D N 0.062 120.504 120.400 0.069 0.000 2.117 341 D HA -0.141 4.496 4.640 -0.005 0.000 0.197 341 D C 2.077 178.473 176.300 0.160 0.000 0.987 341 D CA 0.803 54.856 54.000 0.088 0.000 0.829 341 D CB -0.205 40.626 40.800 0.051 0.000 0.961 341 D HN 0.179 nan 8.370 nan 0.000 0.460 342 R N 0.826 121.423 120.500 0.161 0.000 2.081 342 R HA -0.056 4.281 4.340 -0.005 0.000 0.235 342 R C 2.228 178.677 176.300 0.250 0.000 1.131 342 R CA 0.841 57.082 56.100 0.235 0.000 0.960 342 R CB -0.146 30.258 30.300 0.172 0.000 0.856 342 R HN 0.237 nan 8.270 nan 0.000 0.436 343 K N 0.569 121.071 120.400 0.171 0.000 2.097 343 K HA -0.073 4.244 4.320 -0.005 0.000 0.205 343 K C 2.080 178.790 176.600 0.184 0.000 1.050 343 K CA 0.868 57.246 56.287 0.151 0.000 0.938 343 K CB 0.032 32.588 32.500 0.094 0.000 0.718 343 K HN 0.003 nan 8.250 nan 0.000 0.442 344 K N 0.531 121.040 120.400 0.181 0.000 2.057 344 K HA -0.122 4.195 4.320 -0.005 0.000 0.207 344 K C 2.008 178.798 176.600 0.317 0.000 1.049 344 K CA 1.082 57.485 56.287 0.194 0.000 0.931 344 K CB -0.420 32.169 32.500 0.149 0.000 0.714 344 K HN 0.102 nan 8.250 nan 0.000 0.440 345 F N 2.571 122.626 119.950 0.176 0.000 2.146 345 F HA -0.176 4.348 4.527 -0.005 0.000 0.298 345 F C 2.564 178.497 175.800 0.221 0.000 1.096 345 F CA 1.484 59.626 58.000 0.237 0.000 1.275 345 F CB -0.568 38.593 39.000 0.268 0.000 1.008 345 F HN 0.047 nan 8.300 nan 0.000 0.480 346 Q N -0.696 119.182 119.800 0.131 0.000 2.084 346 Q HA -0.272 4.065 4.340 -0.005 0.000 0.202 346 Q C 2.165 178.112 176.000 -0.088 0.000 0.978 346 Q CA 2.150 57.860 55.803 -0.156 0.000 0.844 346 Q CB -0.979 27.761 28.738 0.003 0.000 0.898 346 Q HN 0.587 nan 8.270 nan 0.000 0.426 347 Y N 0.099 120.377 120.300 -0.037 0.000 2.163 347 Y HA -0.121 4.426 4.550 -0.005 0.000 0.288 347 Y C 2.349 178.218 175.900 -0.052 0.000 1.136 347 Y CA 1.969 60.076 58.100 0.011 0.000 1.147 347 Y CB -0.074 38.431 38.460 0.076 0.000 0.987 347 Y HN 0.064 nan 8.280 nan 0.000 0.509 348 R N -1.162 119.371 120.500 0.056 0.000 2.115 348 R HA -0.213 4.125 4.340 -0.005 0.000 0.230 348 R C 2.121 178.065 176.300 -0.594 0.000 1.111 348 R CA 1.529 57.476 56.100 -0.255 0.000 0.976 348 R CB -0.614 29.537 30.300 -0.247 0.000 0.870 348 R HN 0.539 nan 8.270 nan 0.000 0.445 349 Y N 1.345 121.335 120.300 -0.517 0.000 2.133 349 Y HA -0.181 4.366 4.550 -0.004 0.000 0.287 349 Y C 1.559 177.217 175.900 -0.403 0.000 1.134 349 Y CA 1.877 59.739 58.100 -0.396 0.000 1.133 349 Y CB -0.226 37.899 38.460 -0.558 0.000 0.987 349 Y HN 0.076 nan 8.280 nan 0.000 0.502 350 D N -0.901 119.150 120.400 -0.583 0.000 2.123 350 D HA -0.178 4.460 4.640 -0.005 0.000 0.196 350 D C 1.387 177.130 176.300 -0.929 0.000 0.992 350 D CA 1.851 55.373 54.000 -0.798 0.000 0.833 350 D CB -0.334 39.929 40.800 -0.895 0.000 0.954 350 D HN 0.561 nan 8.370 nan 0.000 0.455 351 H N -1.801 116.961 119.070 -0.514 0.000 2.592 351 H HA 0.278 4.831 4.556 -0.005 0.000 0.279 351 H C 1.332 176.462 175.328 -0.330 0.000 1.089 351 H CA 0.028 55.815 56.048 -0.435 0.000 1.150 351 H CB 1.120 30.532 29.762 -0.584 0.000 1.575 351 H HN 0.094 nan 8.280 nan 0.000 0.547 352 M N -1.115 118.308 119.600 -0.295 0.000 1.873 352 M HA -0.030 4.447 4.480 -0.005 0.000 0.175 352 M C 1.050 177.290 176.300 -0.101 0.000 1.745 352 M CA 0.345 55.520 55.300 -0.209 0.000 0.885 352 M CB -0.292 32.140 32.600 -0.281 0.000 1.557 352 M HN -0.059 nan 8.290 nan 0.000 0.613 353 Y N 1.708 121.929 120.300 -0.132 0.000 2.097 353 Y HA -0.195 4.352 4.550 -0.005 0.000 0.282 353 Y C 2.478 178.263 175.900 -0.192 0.000 1.152 353 Y CA 1.979 60.024 58.100 -0.092 0.000 1.136 353 Y CB -1.418 37.072 38.460 0.050 0.000 0.975 353 Y HN 0.318 nan 8.280 nan 0.000 0.498 354 K N 0.237 120.416 120.400 -0.367 0.000 1.991 354 K HA -0.166 4.151 4.320 -0.005 0.000 0.212 354 K C -0.610 175.940 176.600 -0.083 0.000 1.049 354 K CA 1.935 57.971 56.287 -0.419 0.000 0.932 354 K CB -1.182 30.822 32.500 -0.827 0.000 0.717 354 K HN 0.204 nan 8.250 nan 0.000 0.441 355 P HA -0.153 nan 4.420 nan 0.000 0.216 355 P C 1.425 178.776 177.300 0.086 0.000 1.153 355 P CA 1.506 64.618 63.100 0.020 0.000 0.848 355 P CB 0.022 31.687 31.700 -0.057 0.000 0.787 356 L N -1.750 119.509 121.223 0.061 0.000 2.354 356 L HA 0.038 4.376 4.340 -0.005 0.000 0.212 356 L C 2.642 179.625 176.870 0.188 0.000 1.091 356 L CA 0.770 55.669 54.840 0.098 0.000 0.828 356 L CB -0.460 41.614 42.059 0.025 0.000 0.973 356 L HN 0.048 nan 8.230 nan 0.000 0.461 357 C N -0.797 118.619 119.300 0.194 0.000 2.742 357 C HA 0.089 4.546 4.460 -0.005 0.000 0.284 357 C C 2.512 177.686 174.990 0.307 0.000 1.481 357 C CA -0.336 58.844 59.018 0.270 0.000 1.809 357 C CB -0.465 27.400 27.740 0.209 0.000 1.991 357 C HN 0.308 nan 8.230 nan 0.000 0.660 358 L N 0.316 121.653 121.223 0.189 0.000 2.083 358 L HA -0.087 4.250 4.340 -0.005 0.000 0.209 358 L C 0.873 177.767 176.870 0.039 0.000 1.083 358 L CA 1.385 56.286 54.840 0.102 0.000 0.752 358 L CB -0.746 41.305 42.059 -0.013 0.000 0.899 358 L HN 0.552 nan 8.230 nan 0.000 0.433 359 H N -1.457 117.719 119.070 0.177 0.000 2.573 359 H HA 0.428 4.981 4.556 -0.005 0.000 0.351 359 H C 0.763 176.203 175.328 0.187 0.000 1.163 359 H CA 0.279 56.423 56.048 0.160 0.000 1.205 359 H CB 1.815 31.628 29.762 0.085 0.000 1.605 359 H HN 0.121 nan 8.280 nan 0.000 0.525 360 G N 2.027 111.025 108.800 0.330 0.000 5.353 360 G HA2 -0.382 3.575 3.960 -0.005 0.000 0.283 360 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.283 360 G C 1.071 176.161 174.900 0.316 0.000 1.457 360 G CA 0.722 45.980 45.100 0.264 0.000 0.951 360 G HN 0.538 nan 8.290 nan 0.000 0.731 361 F N 2.623 122.712 119.950 0.232 0.000 2.060 361 F HA 0.104 4.628 4.527 -0.005 0.000 0.295 361 F C 2.514 178.507 175.800 0.322 0.000 1.120 361 F CA 2.605 60.762 58.000 0.261 0.000 1.205 361 F CB -0.370 38.769 39.000 0.231 0.000 0.986 361 F HN 0.343 nan 8.300 nan 0.000 0.470 362 N N -0.161 118.819 118.700 0.466 0.000 2.457 362 N HA -0.129 4.608 4.740 -0.005 0.000 0.180 362 N C 1.048 176.723 175.510 0.276 0.000 1.050 362 N CA 0.756 54.029 53.050 0.371 0.000 0.906 362 N CB -0.128 38.612 38.487 0.422 0.000 0.968 362 N HN 0.217 nan 8.380 nan 0.000 0.445 363 D N -0.064 120.511 120.400 0.292 0.000 2.218 363 D HA -0.059 4.578 4.640 -0.005 0.000 0.204 363 D C 1.649 178.126 176.300 0.295 0.000 0.976 363 D CA 0.835 55.014 54.000 0.298 0.000 0.853 363 D CB -0.115 40.906 40.800 0.367 0.000 0.939 363 D HN 0.105 nan 8.370 nan 0.000 0.481 364 S N 0.523 116.351 115.700 0.213 0.000 2.382 364 S HA -0.129 4.339 4.470 -0.005 0.000 0.228 364 S C 1.408 176.040 174.600 0.053 0.000 1.027 364 S CA 0.853 59.124 58.200 0.120 0.000 0.991 364 S CB -0.062 63.090 63.200 -0.080 0.000 0.823 364 S HN 0.292 nan 8.310 nan 0.000 0.469 365 D N 1.360 121.778 120.400 0.031 0.000 2.178 365 D HA -0.014 4.623 4.640 -0.005 0.000 0.202 365 D C 1.929 178.160 176.300 -0.114 0.000 0.974 365 D CA 0.457 54.431 54.000 -0.043 0.000 0.841 365 D CB -0.275 40.526 40.800 0.001 0.000 0.953 365 D HN 0.281 nan 8.370 nan 0.000 0.478 366 L N 0.108 121.247 121.223 -0.140 0.000 1.971 366 L HA -0.265 4.072 4.340 -0.005 0.000 0.215 366 L C 2.422 179.070 176.870 -0.371 0.000 1.072 366 L CA 1.567 56.211 54.840 -0.326 0.000 0.758 366 L CB -0.363 41.415 42.059 -0.468 0.000 0.889 366 L HN 0.108 nan 8.230 nan 0.000 0.433 367 Y N -1.072 119.225 120.300 -0.005 0.000 2.373 367 Y HA -0.105 4.442 4.550 -0.004 0.000 0.293 367 Y C 2.457 178.339 175.900 -0.031 0.000 1.129 367 Y CA 0.702 58.799 58.100 -0.005 0.000 1.226 367 Y CB -0.663 37.794 38.460 -0.006 0.000 1.000 367 Y HN 0.205 nan 8.280 nan 0.000 0.549 368 A N 0.781 123.629 122.820 0.047 0.000 1.873 368 A HA -0.186 4.131 4.320 -0.005 0.000 0.215 368 A C 2.221 179.773 177.584 -0.053 0.000 1.186 368 A CA 1.570 53.598 52.037 -0.016 0.000 0.616 368 A CB -0.516 18.447 19.000 -0.061 0.000 0.823 368 A HN 0.396 nan 8.150 nan 0.000 0.442 369 R N -0.475 119.967 120.500 -0.097 0.000 2.073 369 R HA -0.124 4.214 4.340 -0.005 0.000 0.234 369 R C 2.240 178.511 176.300 -0.049 0.000 1.134 369 R CA 1.557 57.586 56.100 -0.119 0.000 0.952 369 R CB -0.350 29.855 30.300 -0.158 0.000 0.850 369 R HN 0.675 nan 8.270 nan 0.000 0.433 370 E N 0.495 120.684 120.200 -0.018 0.000 2.058 370 E HA -0.181 4.166 4.350 -0.005 0.000 0.194 370 E C 1.990 178.619 176.600 0.047 0.000 0.997 370 E CA 1.153 57.574 56.400 0.035 0.000 0.801 370 E CB -0.091 29.638 29.700 0.048 0.000 0.746 370 E HN 0.388 nan 8.360 nan 0.000 0.450 371 A N 0.586 123.432 122.820 0.042 0.000 2.131 371 A HA -0.180 4.137 4.320 -0.005 0.000 0.220 371 A C 1.981 179.588 177.584 0.038 0.000 1.158 371 A CA 1.327 53.387 52.037 0.038 0.000 0.665 371 A CB -0.389 18.627 19.000 0.026 0.000 0.795 371 A HN 0.322 nan 8.150 nan 0.000 0.460 372 M N -1.532 118.096 119.600 0.047 0.000 2.492 372 M HA -0.009 4.468 4.480 -0.005 0.000 0.255 372 M C 1.649 178.075 176.300 0.211 0.000 1.139 372 M CA 0.418 55.785 55.300 0.111 0.000 1.096 372 M CB 0.080 32.716 32.600 0.060 0.000 1.360 372 M HN 0.319 nan 8.290 nan 0.000 0.480 373 Q N 0.865 120.745 119.800 0.134 0.000 2.112 373 Q HA -0.204 4.133 4.340 -0.005 0.000 0.206 373 Q C 1.333 177.458 176.000 0.208 0.000 0.987 373 Q CA 1.999 57.898 55.803 0.161 0.000 0.858 373 Q CB -0.978 27.825 28.738 0.108 0.000 0.905 373 Q HN 0.709 nan 8.270 nan 0.000 0.420 374 N N -0.176 118.622 118.700 0.162 0.000 2.205 374 N HA -0.150 4.587 4.740 -0.005 0.000 0.186 374 N C 1.479 177.089 175.510 0.166 0.000 1.015 374 N CA 0.548 53.688 53.050 0.151 0.000 0.862 374 N CB -0.173 38.376 38.487 0.104 0.000 0.986 374 N HN 0.087 nan 8.380 nan 0.000 0.429 375 F N 0.179 120.097 119.950 -0.054 0.000 2.325 375 F HA -0.061 4.463 4.527 -0.004 0.000 0.299 375 F C 1.037 176.579 175.800 -0.431 0.000 1.090 375 F CA 1.066 58.911 58.000 -0.257 0.000 1.392 375 F CB -0.077 38.694 39.000 -0.382 0.000 1.053 375 F HN 0.054 nan 8.300 nan 0.000 0.521 376 Y N -2.987 117.193 120.300 -0.200 0.000 2.524 376 Y HA 0.002 4.549 4.550 -0.005 0.000 0.270 376 Y C 2.110 177.945 175.900 -0.108 0.000 1.094 376 Y CA 0.568 58.420 58.100 -0.413 0.000 1.276 376 Y CB -1.008 37.074 38.460 -0.630 0.000 1.130 376 Y HN 0.048 nan 8.280 nan 0.000 0.536 377 Y N 2.191 122.547 120.300 0.092 0.000 2.114 377 Y HA -0.315 4.232 4.550 -0.005 0.000 0.282 377 Y C 1.974 177.932 175.900 0.096 0.000 1.165 377 Y CA 2.049 60.213 58.100 0.108 0.000 1.148 377 Y CB -0.151 38.350 38.460 0.069 0.000 0.972 377 Y HN 0.295 nan 8.280 nan 0.000 0.504 378 D N -1.305 119.077 120.400 -0.031 0.000 2.336 378 D HA 0.105 4.743 4.640 -0.005 0.000 0.229 378 D C 1.680 177.934 176.300 -0.076 0.000 1.061 378 D CA 0.914 54.867 54.000 -0.079 0.000 0.875 378 D CB -0.214 40.601 40.800 0.025 0.000 0.904 378 D HN 0.527 nan 8.370 nan 0.000 0.525 379 G N -0.641 108.138 108.800 -0.034 0.000 2.258 379 G HA2 -0.381 3.577 3.960 -0.005 0.000 0.233 379 G HA3 -0.381 3.577 3.960 -0.005 0.000 0.233 379 G C 1.334 176.201 174.900 -0.054 0.000 1.006 379 G CA 0.490 45.639 45.100 0.081 0.000 0.620 379 G HN 0.350 nan 8.290 nan 0.000 0.511 380 T N 1.036 115.453 114.554 -0.228 0.000 2.597 380 T HA -0.080 4.267 4.350 -0.005 0.000 0.267 380 T C 2.538 176.780 174.700 -0.764 0.000 1.053 380 T CA 2.692 64.554 62.100 -0.395 0.000 1.165 380 T CB -0.903 67.729 68.868 -0.393 0.000 0.863 380 T HN 1.167 nan 8.240 nan 0.000 0.427 381 G N -0.168 107.772 108.800 -1.433 0.000 2.450 381 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.220 381 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.220 381 G C 1.212 175.577 174.900 -0.891 0.000 1.130 381 G CA 0.498 44.309 45.100 -2.148 0.000 0.760 381 G HN 0.631 nan 8.290 nan 0.000 0.557 382 W N 0.633 121.833 121.300 -0.167 0.000 2.468 382 W HA 0.110 4.768 4.660 -0.004 0.000 0.262 382 W C 1.715 178.275 176.519 0.069 0.000 1.241 382 W CA 0.544 57.958 57.345 0.115 0.000 1.232 382 W CB 0.299 29.828 29.460 0.116 0.000 1.124 382 W HN 0.154 nan 8.180 nan 0.000 0.597 383 D N -1.630 118.827 120.400 0.095 0.000 2.597 383 D HA -0.060 4.577 4.640 -0.005 0.000 0.261 383 D C 1.235 177.549 176.300 0.023 0.000 1.023 383 D CA 0.877 54.922 54.000 0.075 0.000 0.927 383 D CB -0.505 40.318 40.800 0.037 0.000 1.168 383 D HN -0.043 nan 8.370 nan 0.000 0.491 384 D N 1.328 121.677 120.400 -0.084 0.000 2.349 384 D HA -0.015 4.623 4.640 -0.005 0.000 0.215 384 D C 0.474 176.855 176.300 0.136 0.000 1.016 384 D CA 0.149 54.152 54.000 0.005 0.000 0.870 384 D CB -0.023 40.778 40.800 0.001 0.000 0.917 384 D HN 0.472 nan 8.370 nan 0.000 0.524 385 E N 0.904 121.170 120.200 0.110 0.000 2.437 385 E HA -0.028 4.320 4.350 -0.005 0.000 0.263 385 E C -0.326 176.375 176.600 0.169 0.000 1.030 385 E CA 0.235 56.790 56.400 0.258 0.000 0.934 385 E CB 0.390 30.241 29.700 0.253 0.000 0.943 385 E HN 0.067 nan 8.360 nan 0.000 0.444 386 Q N 3.115 122.995 119.800 0.132 0.000 2.571 386 Q HA 0.293 4.630 4.340 -0.005 0.000 0.243 386 Q C -0.494 175.558 176.000 0.086 0.000 1.055 386 Q CA -0.339 55.520 55.803 0.093 0.000 0.815 386 Q CB 0.948 29.722 28.738 0.060 0.000 1.151 386 Q HN 0.492 nan 8.270 nan 0.000 0.519 387 L N 1.639 122.927 121.223 0.107 0.000 2.464 387 L HA 0.429 4.766 4.340 -0.005 0.000 0.264 387 L C 0.657 177.577 176.870 0.084 0.000 1.199 387 L CA -0.457 54.444 54.840 0.101 0.000 0.818 387 L CB 0.278 42.414 42.059 0.127 0.000 1.102 387 L HN 0.269 nan 8.230 nan 0.000 0.473 388 V N -1.585 118.376 119.914 0.079 0.000 3.165 388 V HA 0.625 4.742 4.120 -0.005 0.000 0.307 388 V C 0.904 177.046 176.094 0.080 0.000 1.281 388 V CA -0.105 62.237 62.300 0.070 0.000 1.056 388 V CB 0.863 32.719 31.823 0.056 0.000 1.178 388 V HN 0.794 nan 8.190 nan 0.000 0.475 389 A N 0.509 123.370 122.820 0.069 0.000 1.884 389 A HA -0.188 4.130 4.320 -0.005 0.000 0.219 389 A C 2.147 179.795 177.584 0.107 0.000 1.197 389 A CA 3.517 55.595 52.037 0.069 0.000 0.637 389 A CB -1.713 17.314 19.000 0.045 0.000 0.827 389 A HN 1.624 nan 8.150 nan 0.000 0.450 390 T N -2.408 112.226 114.554 0.134 0.000 3.025 390 T HA -0.089 4.258 4.350 -0.005 0.000 0.270 390 T C 0.818 175.645 174.700 0.212 0.000 1.126 390 T CA 1.294 63.523 62.100 0.215 0.000 1.105 390 T CB -0.370 68.611 68.868 0.188 0.000 0.884 390 T HN 0.423 nan 8.240 nan 0.000 0.522 391 D N 0.616 121.107 120.400 0.152 0.000 2.352 391 D HA 0.127 4.764 4.640 -0.005 0.000 0.232 391 D C 1.532 177.935 176.300 0.172 0.000 1.055 391 D CA -0.043 54.039 54.000 0.136 0.000 0.891 391 D CB -0.063 40.801 40.800 0.107 0.000 0.897 391 D HN 0.379 nan 8.370 nan 0.000 0.529 392 I N 0.438 121.132 120.570 0.206 0.000 2.454 392 I HA -0.223 3.945 4.170 -0.005 0.000 0.254 392 I C 1.871 178.152 176.117 0.274 0.000 1.156 392 I CA 1.141 62.570 61.300 0.214 0.000 1.433 392 I CB -0.006 38.109 38.000 0.192 0.000 1.082 392 I HN -0.207 nan 8.210 nan 0.000 0.432 393 S N 1.959 117.855 115.700 0.328 0.000 2.335 393 S HA -0.031 4.436 4.470 -0.005 0.000 0.216 393 S C -0.368 174.502 174.600 0.451 0.000 1.032 393 S CA 1.695 60.133 58.200 0.396 0.000 1.000 393 S CB -1.509 61.914 63.200 0.371 0.000 0.928 393 S HN 0.438 nan 8.310 nan 0.000 0.434 394 P HA -0.069 nan 4.420 nan 0.000 0.215 394 P C 1.413 178.829 177.300 0.193 0.000 1.153 394 P CA 1.134 64.404 63.100 0.284 0.000 0.853 394 P CB -0.233 31.487 31.700 0.034 0.000 0.788 395 I N -0.137 120.512 120.570 0.130 0.000 2.163 395 I HA -0.223 3.944 4.170 -0.005 0.000 0.243 395 I C 2.411 178.598 176.117 0.117 0.000 1.085 395 I CA 1.927 63.281 61.300 0.091 0.000 1.347 395 I CB -1.297 36.814 38.000 0.186 0.000 1.044 395 I HN 0.007 nan 8.210 nan 0.000 0.408 396 T N 0.503 115.169 114.554 0.187 0.000 2.746 396 T HA -0.241 4.107 4.350 -0.005 0.000 0.267 396 T C 1.530 176.326 174.700 0.161 0.000 1.039 396 T CA 1.544 63.752 62.100 0.180 0.000 1.142 396 T CB -0.425 68.569 68.868 0.210 0.000 0.866 396 T HN 0.592 nan 8.240 nan 0.000 0.444 397 W N 2.565 123.880 121.300 0.025 0.000 2.355 397 W HA -0.150 4.507 4.660 -0.005 0.000 0.309 397 W C 2.008 178.457 176.519 -0.117 0.000 1.206 397 W CA 0.893 58.215 57.345 -0.038 0.000 1.284 397 W CB -0.340 29.123 29.460 0.006 0.000 1.145 397 W HN 0.188 nan 8.180 nan 0.000 0.502 398 R N 0.533 120.648 120.500 -0.641 0.000 2.081 398 R HA -0.153 4.185 4.340 -0.005 0.000 0.235 398 R C 2.398 178.432 176.300 -0.443 0.000 1.131 398 R CA 1.918 57.374 56.100 -1.073 0.000 0.960 398 R CB -0.389 29.203 30.300 -1.181 0.000 0.856 398 R HN 0.188 nan 8.270 nan 0.000 0.436 399 K N 0.659 120.977 120.400 -0.136 0.000 2.002 399 K HA -0.146 4.171 4.320 -0.005 0.000 0.209 399 K C 2.191 178.775 176.600 -0.027 0.000 1.048 399 K CA 1.532 57.828 56.287 0.016 0.000 0.930 399 K CB -0.339 32.217 32.500 0.093 0.000 0.714 399 K HN 0.117 nan 8.250 nan 0.000 0.438 400 L N -0.491 120.722 121.223 -0.016 0.000 2.083 400 L HA -0.002 4.336 4.340 -0.005 0.000 0.209 400 L C 2.279 179.142 176.870 -0.012 0.000 1.083 400 L CA 1.857 56.756 54.840 0.097 0.000 0.752 400 L CB -0.908 41.249 42.059 0.164 0.000 0.899 400 L HN -0.011 nan 8.230 nan 0.000 0.433 401 A N -0.065 122.556 122.820 -0.332 0.000 1.902 401 A HA -0.154 4.163 4.320 -0.005 0.000 0.217 401 A C 2.429 179.839 177.584 -0.290 0.000 1.181 401 A CA 2.022 53.775 52.037 -0.472 0.000 0.623 401 A CB -1.073 17.446 19.000 -0.801 0.000 0.818 401 A HN 0.576 nan 8.150 nan 0.000 0.443 402 S N -0.420 115.214 115.700 -0.110 0.000 2.382 402 S HA -0.146 4.321 4.470 -0.005 0.000 0.228 402 S C 2.057 176.590 174.600 -0.112 0.000 1.027 402 S CA 1.439 59.633 58.200 -0.011 0.000 0.991 402 S CB -0.272 62.964 63.200 0.061 0.000 0.823 402 S HN 0.639 nan 8.310 nan 0.000 0.469 403 R N -0.748 119.650 120.500 -0.170 0.000 2.093 403 R HA 0.019 4.357 4.340 -0.005 0.000 0.224 403 R C 1.308 177.239 176.300 -0.615 0.000 1.101 403 R CA 1.023 56.890 56.100 -0.388 0.000 0.979 403 R CB -0.156 29.880 30.300 -0.441 0.000 0.877 403 R HN 0.460 nan 8.270 nan 0.000 0.441 404 W N 1.669 122.910 121.300 -0.098 0.000 3.127 404 W HA 0.114 4.771 4.660 -0.005 0.000 0.344 404 W C 0.096 176.561 176.519 -0.090 0.000 1.151 404 W CA -0.927 56.375 57.345 -0.072 0.000 1.765 404 W CB -0.051 29.386 29.460 -0.038 0.000 1.085 404 W HN 0.073 nan 8.180 nan 0.000 0.596 405 N N 0.826 119.461 118.700 -0.108 0.000 2.416 405 N HA 0.009 4.746 4.740 -0.005 0.000 0.246 405 N C 0.656 176.224 175.510 0.097 0.000 1.260 405 N CA 0.068 53.013 53.050 -0.174 0.000 0.897 405 N CB 0.558 38.448 38.487 -0.996 0.000 1.110 405 N HN 0.048 nan 8.380 nan 0.000 0.439 406 R N 0.590 121.250 120.500 0.266 0.000 2.356 406 R HA 0.262 4.599 4.340 -0.005 0.000 0.234 406 R C 0.063 176.453 176.300 0.149 0.000 0.929 406 R CA 0.061 56.224 56.100 0.106 0.000 1.084 406 R CB -0.242 29.976 30.300 -0.138 0.000 1.105 406 R HN 0.814 nan 8.270 nan 0.000 0.515 407 G N 0.678 109.603 108.800 0.209 0.000 2.352 407 G HA2 0.103 4.061 3.960 -0.005 0.000 0.303 407 G HA3 0.103 4.061 3.960 -0.005 0.000 0.303 407 G C -1.391 173.697 174.900 0.313 0.000 1.593 407 G CA -1.010 44.215 45.100 0.209 0.000 0.963 407 G HN 0.032 nan 8.290 nan 0.000 0.685 408 I N 1.700 122.415 120.570 0.241 0.000 2.339 408 I HA 0.549 4.716 4.170 -0.005 0.000 0.290 408 I C 1.024 177.217 176.117 0.127 0.000 0.994 408 I CA -0.738 60.701 61.300 0.232 0.000 1.191 408 I CB 1.742 39.853 38.000 0.185 0.000 1.343 408 I HN 0.850 nan 8.210 nan 0.000 0.458 409 A N 6.792 129.676 122.820 0.107 0.000 2.511 409 A HA 0.242 4.560 4.320 -0.005 0.000 0.242 409 A C 0.062 177.646 177.584 0.000 0.000 1.069 409 A CA 0.047 52.116 52.037 0.052 0.000 0.763 409 A CB 0.118 19.159 19.000 0.068 0.000 1.001 409 A HN 0.707 nan 8.150 nan 0.000 0.498 410 K N 2.203 122.544 120.400 -0.099 0.000 2.118 410 K HA 0.426 4.743 4.320 -0.005 0.000 0.264 410 K C -2.504 173.768 176.600 -0.546 0.000 1.000 410 K CA -1.472 54.688 56.287 -0.212 0.000 0.929 410 K CB 0.402 32.808 32.500 -0.156 0.000 1.021 410 K HN 0.436 nan 8.250 nan 0.000 0.463 411 P HA -0.026 nan 4.420 nan 0.000 0.268 411 P C -0.396 176.224 177.300 -1.134 0.000 1.208 411 P CA -0.127 62.028 63.100 -1.575 0.000 0.777 411 P CB 0.496 31.766 31.700 -0.717 0.000 0.875 412 G N 2.610 110.518 108.800 -1.485 0.000 2.491 412 G HA2 0.326 4.283 3.960 -0.005 0.000 0.242 412 G HA3 0.326 4.283 3.960 -0.005 0.000 0.242 412 G C -0.435 174.276 174.900 -0.314 0.000 1.266 412 G CA -0.317 44.416 45.100 -0.612 0.000 0.844 412 G HN 0.302 nan 8.290 nan 0.000 0.571 413 R N 0.726 121.118 120.500 -0.180 0.000 2.538 413 R HA 0.488 4.825 4.340 -0.005 0.000 0.292 413 R C 0.560 176.827 176.300 -0.054 0.000 1.008 413 R CA -0.410 55.631 56.100 -0.099 0.000 0.896 413 R CB 1.313 31.555 30.300 -0.096 0.000 1.187 413 R HN 1.359 nan 8.270 nan 0.000 0.440 414 G N 0.892 109.678 108.800 -0.024 0.000 2.179 414 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.257 414 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.257 414 G C 0.036 174.935 174.900 -0.002 0.000 1.010 414 G CA 0.712 45.806 45.100 -0.010 0.000 0.736 414 G HN 0.640 nan 8.290 nan 0.000 0.513 415 V N -4.076 115.841 119.914 0.005 0.000 3.102 415 V HA 0.964 5.081 4.120 -0.005 0.000 0.312 415 V C 0.603 176.725 176.094 0.047 0.000 1.135 415 V CA -0.851 61.460 62.300 0.019 0.000 1.022 415 V CB 1.425 33.252 31.823 0.007 0.000 1.056 415 V HN 1.823 nan 8.190 nan 0.000 0.436 416 A N 0.870 123.721 122.820 0.052 0.000 2.540 416 A HA 0.531 4.848 4.320 -0.005 0.000 0.239 416 A C 1.553 179.200 177.584 0.105 0.000 1.061 416 A CA 0.896 52.971 52.037 0.064 0.000 0.758 416 A CB -0.711 18.317 19.000 0.047 0.000 0.991 416 A HN 2.892 nan 8.150 nan 0.000 0.502 417 G N 0.688 109.557 108.800 0.116 0.000 2.217 417 G HA2 -0.027 3.930 3.960 -0.005 0.000 0.246 417 G HA3 -0.027 3.930 3.960 -0.005 0.000 0.246 417 G C 1.200 176.278 174.900 0.297 0.000 0.990 417 G CA 1.055 46.266 45.100 0.186 0.000 0.627 417 G HN 1.952 nan 8.290 nan 0.000 0.522 418 A N -0.684 122.258 122.820 0.203 0.000 1.969 418 A HA 0.523 4.840 4.320 -0.005 0.000 0.218 418 A C 1.184 178.869 177.584 0.170 0.000 1.169 418 A CA 1.974 54.112 52.037 0.168 0.000 0.635 418 A CB 0.118 19.150 19.000 0.053 0.000 0.810 418 A HN 1.157 nan 8.150 nan 0.000 0.445 419 V N 0.188 120.179 119.914 0.128 0.000 2.487 419 V HA 0.214 4.331 4.120 -0.005 0.000 0.298 419 V C 0.384 176.527 176.094 0.082 0.000 1.028 419 V CA -0.677 61.686 62.300 0.105 0.000 0.860 419 V CB 1.714 33.585 31.823 0.081 0.000 0.991 419 V HN 0.419 nan 8.190 nan 0.000 0.427 420 K N 1.771 122.214 120.400 0.072 0.000 2.361 420 K HA 0.035 4.353 4.320 -0.005 0.000 0.196 420 K C 0.289 176.856 176.600 -0.055 0.000 1.039 420 K CA 0.775 57.068 56.287 0.010 0.000 1.001 420 K CB 0.230 32.734 32.500 0.006 0.000 0.795 420 K HN 0.857 nan 8.250 nan 0.000 0.495 421 D N 1.059 121.466 120.400 0.012 0.000 2.892 421 D HA -0.024 4.613 4.640 -0.005 0.000 0.291 421 D C 0.121 176.528 176.300 0.179 0.000 1.341 421 D CA -0.379 53.648 54.000 0.044 0.000 0.844 421 D CB -0.245 40.690 40.800 0.225 0.000 1.093 421 D HN -0.059 nan 8.370 nan 0.000 0.480 422 T N -2.774 111.827 114.554 0.077 0.000 2.860 422 T HA 0.187 4.534 4.350 -0.005 0.000 0.299 422 T C 1.587 176.425 174.700 0.229 0.000 1.045 422 T CA 0.049 62.229 62.100 0.133 0.000 1.071 422 T CB 1.519 70.431 68.868 0.073 0.000 0.985 422 T HN 0.077 nan 8.240 nan 0.000 0.537 423 S N 1.554 117.385 115.700 0.219 0.000 2.423 423 S HA -0.072 4.396 4.470 -0.005 0.000 0.231 423 S C 2.013 176.717 174.600 0.174 0.000 1.014 423 S CA 0.520 58.864 58.200 0.239 0.000 0.965 423 S CB -0.868 62.412 63.200 0.133 0.000 0.785 423 S HN 0.653 nan 8.310 nan 0.000 0.495 424 L N 0.569 121.856 121.223 0.106 0.000 2.046 424 L HA 0.005 4.342 4.340 -0.005 0.000 0.208 424 L C 2.562 179.454 176.870 0.037 0.000 1.077 424 L CA 1.317 56.195 54.840 0.064 0.000 0.747 424 L CB -0.467 41.621 42.059 0.047 0.000 0.896 424 L HN 0.326 nan 8.230 nan 0.000 0.432 425 I N -1.305 119.261 120.570 -0.007 0.000 2.252 425 I HA -0.291 3.877 4.170 -0.005 0.000 0.245 425 I C 2.237 178.266 176.117 -0.146 0.000 1.102 425 I CA 1.398 62.630 61.300 -0.113 0.000 1.385 425 I CB -0.206 37.662 38.000 -0.219 0.000 1.064 425 I HN 0.089 nan 8.210 nan 0.000 0.414 426 F N 1.094 121.051 119.950 0.013 0.000 2.186 426 F HA -0.211 4.313 4.527 -0.005 0.000 0.299 426 F C 2.600 178.403 175.800 0.004 0.000 1.090 426 F CA 1.366 59.370 58.000 0.006 0.000 1.307 426 F CB -0.270 38.734 39.000 0.007 0.000 1.019 426 F HN -0.047 nan 8.300 nan 0.000 0.489 427 K N 0.655 121.156 120.400 0.169 0.000 2.002 427 K HA -0.237 4.080 4.320 -0.005 0.000 0.209 427 K C 1.932 178.566 176.600 0.056 0.000 1.048 427 K CA 1.832 58.177 56.287 0.097 0.000 0.930 427 K CB -0.276 32.266 32.500 0.071 0.000 0.714 427 K HN 0.316 nan 8.250 nan 0.000 0.438 428 Q N -0.194 119.625 119.800 0.032 0.000 2.084 428 Q HA -0.117 4.220 4.340 -0.005 0.000 0.202 428 Q C 2.051 178.054 176.000 0.006 0.000 0.978 428 Q CA 2.177 57.986 55.803 0.010 0.000 0.844 428 Q CB -0.125 28.610 28.738 -0.004 0.000 0.898 428 Q HN 0.391 nan 8.270 nan 0.000 0.426 429 T N 0.862 115.415 114.554 -0.001 0.000 2.777 429 T HA -0.129 4.218 4.350 -0.005 0.000 0.266 429 T C 1.949 176.665 174.700 0.026 0.000 1.040 429 T CA 1.145 63.241 62.100 -0.006 0.000 1.141 429 T CB -0.290 68.559 68.868 -0.032 0.000 0.868 429 T HN 0.400 nan 8.240 nan 0.000 0.444 430 A N 2.001 124.856 122.820 0.059 0.000 1.933 430 A HA -0.136 4.182 4.320 -0.005 0.000 0.218 430 A C 1.934 179.535 177.584 0.027 0.000 1.175 430 A CA 1.574 53.643 52.037 0.053 0.000 0.628 430 A CB -0.552 18.488 19.000 0.067 0.000 0.814 430 A HN 0.321 nan 8.150 nan 0.000 0.444 431 D N -1.321 119.092 120.400 0.022 0.000 2.371 431 D HA 0.229 4.866 4.640 -0.005 0.000 0.221 431 D C 1.387 177.690 176.300 0.004 0.000 0.986 431 D CA 1.229 55.236 54.000 0.011 0.000 0.899 431 D CB -0.053 40.752 40.800 0.009 0.000 0.902 431 D HN 0.644 nan 8.370 nan 0.000 0.530 432 G N 0.532 109.334 108.800 0.002 0.000 2.159 432 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.227 432 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.227 432 G C 0.154 175.049 174.900 -0.008 0.000 0.986 432 G CA -0.330 44.766 45.100 -0.006 0.000 0.651 432 G HN 0.319 nan 8.290 nan 0.000 0.523 433 K N 1.182 121.579 120.400 -0.005 0.000 2.276 433 K HA 0.490 4.807 4.320 -0.005 0.000 0.285 433 K C 0.869 177.467 176.600 -0.002 0.000 1.062 433 K CA -0.529 55.759 56.287 0.002 0.000 0.918 433 K CB 1.063 33.567 32.500 0.006 0.000 1.055 433 K HN 0.282 nan 8.250 nan 0.000 0.477 434 R N 2.388 122.896 120.500 0.014 0.000 2.637 434 R HA 0.192 4.530 4.340 -0.005 0.000 0.269 434 R C -2.104 174.261 176.300 0.109 0.000 1.089 434 R CA -1.683 54.429 56.100 0.020 0.000 1.177 434 R CB -0.173 30.150 30.300 0.039 0.000 1.091 434 R HN 0.377 nan 8.270 nan 0.000 0.540 435 P HA 0.036 nan 4.420 nan 0.000 0.266 435 P C -0.446 176.978 177.300 0.206 0.000 1.195 435 P CA 0.238 63.448 63.100 0.183 0.000 0.768 435 P CB 0.820 32.666 31.700 0.243 0.000 0.838 436 G N 0.249 109.115 108.800 0.109 0.000 3.243 436 G HA2 0.367 4.324 3.960 -0.005 0.000 0.248 436 G HA3 0.367 4.324 3.960 -0.005 0.000 0.248 436 G C -1.105 173.872 174.900 0.129 0.000 1.267 436 G CA -0.092 45.068 45.100 0.099 0.000 0.906 436 G HN 0.462 nan 8.290 nan 0.000 0.592 437 Y N -0.409 119.876 120.300 -0.025 0.000 3.012 437 Y HA 0.452 4.999 4.550 -0.005 0.000 0.236 437 Y C 0.690 176.583 175.900 -0.012 0.000 1.017 437 Y CA 0.179 58.262 58.100 -0.028 0.000 1.364 437 Y CB 0.322 38.762 38.460 -0.033 0.000 1.491 437 Y HN 0.233 nan 8.280 nan 0.000 0.435 438 K N 2.310 122.649 120.400 -0.102 0.000 2.349 438 K HA 0.378 4.695 4.320 -0.005 0.000 0.288 438 K C -0.658 175.880 176.600 -0.104 0.000 1.058 438 K CA -0.387 55.787 56.287 -0.187 0.000 0.953 438 K CB 1.661 34.138 32.500 -0.038 0.000 0.997 438 K HN -0.021 nan 8.250 nan 0.000 0.477 439 V N 3.397 123.236 119.914 -0.126 0.000 2.599 439 V HA -0.057 4.061 4.120 -0.005 0.000 0.300 439 V C 0.710 176.771 176.094 -0.054 0.000 1.034 439 V CA 0.129 62.385 62.300 -0.073 0.000 1.115 439 V CB 0.577 32.360 31.823 -0.067 0.000 0.934 439 V HN 0.743 nan 8.190 nan 0.000 0.485 440 E N 4.381 124.555 120.200 -0.043 0.000 2.316 440 E HA 0.217 4.565 4.350 -0.005 0.000 0.275 440 E C -0.165 176.394 176.600 -0.069 0.000 1.029 440 E CA -0.344 56.029 56.400 -0.045 0.000 0.871 440 E CB 0.730 30.408 29.700 -0.036 0.000 1.022 440 E HN 0.708 nan 8.360 nan 0.000 0.418 441 Q N 2.795 122.548 119.800 -0.079 0.000 2.199 441 Q HA 0.525 4.862 4.340 -0.005 0.000 0.205 441 Q C 0.164 176.076 176.000 -0.146 0.000 1.001 441 Q CA -0.796 54.936 55.803 -0.120 0.000 1.019 441 Q CB 1.085 29.760 28.738 -0.105 0.000 1.132 441 Q HN 0.591 nan 8.270 nan 0.000 0.530 442 I N 0.000 120.448 120.570 -0.204 0.000 2.984 442 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 442 I CA 0.000 61.172 61.300 -0.213 0.000 1.566 442 I CB 0.000 37.920 38.000 -0.134 0.000 1.214 442 I HN 0.000 nan 8.210 nan 0.000 0.494