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 1bkx_1_A DATA FIRST_RESID 12 DATA SEQUENCE QESVKEFLAK AKEDFLKKWE TPSQNTAQLD QFDRIKTLGT GSFGRVMLVK DATA SEQUENCE HKESGNHYAM KILDKQKVVK LKQIEHTLNE KRILQAVNFP FLVKLEFSFK DATA SEQUENCE DNSNLYMVME YVAGGEMFSH LRRIGRFSEP HARFYAAQIV LTFEYLHSLD DATA SEQUENCE LIYRDLKPEN LLIDQQGYIQ VTDFGFAKRV KGRTWXLCGT PEYLAPEIIL DATA SEQUENCE SKGYNKAVDW WALGVLIYEM AAGYPPFFAD QPIQIYEKIV SGKVRFPSHF DATA SEQUENCE SSDLKDLLRN LLQVDLTKRF GNLKNGVNDI KNHKWFATTD WIAIYQRKVE DATA SEQUENCE APFIPKFKGP GDTSNFDDYE EEEIRVXINE KCGKEFTEF 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.981 176.000 -0.031 0.000 1.003 12 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 12 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 13 E N 0.323 120.505 120.200 -0.031 0.000 2.068 13 E HA 0.127 4.479 4.350 0.003 0.000 0.201 13 E C 1.380 177.969 176.600 -0.018 0.000 0.947 13 E CA 1.820 58.209 56.400 -0.019 0.000 0.909 13 E CB -0.111 29.581 29.700 -0.015 0.000 1.015 13 E HN 0.061 nan 8.360 nan 0.000 0.484 14 S N -0.148 115.532 115.700 -0.033 0.000 2.382 14 S HA -0.089 4.383 4.470 0.003 0.000 0.228 14 S C 1.433 175.993 174.600 -0.066 0.000 1.027 14 S CA 0.986 59.162 58.200 -0.040 0.000 0.991 14 S CB -0.206 62.952 63.200 -0.069 0.000 0.823 14 S HN 0.180 nan 8.310 nan 0.000 0.469 15 V N 2.160 122.009 119.914 -0.109 0.000 3.102 15 V HA 0.179 4.301 4.120 0.003 0.000 0.371 15 V C 1.167 177.246 176.094 -0.025 0.000 1.414 15 V CA 0.858 63.082 62.300 -0.127 0.000 1.565 15 V CB -0.801 30.911 31.823 -0.185 0.000 1.273 15 V HN 0.365 nan 8.190 nan 0.000 0.478 16 K N -0.911 119.509 120.400 0.034 0.000 2.563 16 K HA 0.085 4.407 4.320 0.003 0.000 0.189 16 K C 1.453 178.103 176.600 0.083 0.000 1.803 16 K CA 0.085 56.403 56.287 0.051 0.000 1.139 16 K CB 0.557 33.068 32.500 0.017 0.000 1.648 16 K HN 0.310 nan 8.250 nan 0.000 0.583 17 E N 0.392 120.656 120.200 0.106 0.000 2.112 17 E HA 0.009 4.361 4.350 0.003 0.000 0.190 17 E C 1.213 177.916 176.600 0.172 0.000 0.979 17 E CA 0.933 57.401 56.400 0.114 0.000 0.814 17 E CB -0.023 29.739 29.700 0.103 0.000 0.762 17 E HN 0.173 nan 8.360 nan 0.000 0.460 18 F N 0.854 120.812 119.950 0.014 0.000 1.990 18 F HA -0.187 4.342 4.527 0.003 0.000 0.294 18 F C 1.846 177.664 175.800 0.031 0.000 1.177 18 F CA 1.568 59.590 58.000 0.038 0.000 1.167 18 F CB -0.665 38.359 39.000 0.040 0.000 0.971 18 F HN -0.052 nan 8.300 nan 0.000 0.483 19 L N -0.100 121.301 121.223 0.297 0.000 2.151 19 L HA -0.363 3.979 4.340 0.003 0.000 0.219 19 L C 2.445 179.308 176.870 -0.012 0.000 1.083 19 L CA 1.576 56.473 54.840 0.096 0.000 0.782 19 L CB -1.558 40.550 42.059 0.081 0.000 0.891 19 L HN 0.324 nan 8.230 nan 0.000 0.439 20 A N -0.315 122.518 122.820 0.020 0.000 1.911 20 A HA -0.107 4.215 4.320 0.003 0.000 0.212 20 A C 2.315 179.894 177.584 -0.009 0.000 1.189 20 A CA 1.188 53.225 52.037 -0.000 0.000 0.639 20 A CB -0.248 18.761 19.000 0.016 0.000 0.839 20 A HN 0.236 nan 8.150 nan 0.000 0.449 21 K N 0.635 121.030 120.400 -0.008 0.000 2.097 21 K HA 0.047 4.369 4.320 0.003 0.000 0.206 21 K C 1.823 178.384 176.600 -0.066 0.000 1.049 21 K CA 1.697 57.966 56.287 -0.030 0.000 0.933 21 K CB -0.482 31.999 32.500 -0.032 0.000 0.717 21 K HN 0.301 nan 8.250 nan 0.000 0.442 22 A N 0.504 123.251 122.820 -0.122 0.000 2.016 22 A HA -0.062 4.260 4.320 0.003 0.000 0.217 22 A C 2.022 179.558 177.584 -0.080 0.000 1.162 22 A CA 1.379 53.337 52.037 -0.131 0.000 0.662 22 A CB -0.434 18.438 19.000 -0.214 0.000 0.812 22 A HN 0.380 nan 8.150 nan 0.000 0.450 23 K N -0.375 119.976 120.400 -0.083 0.000 2.217 23 K HA -0.102 4.221 4.320 0.003 0.000 0.202 23 K C 1.891 178.547 176.600 0.093 0.000 1.051 23 K CA 1.189 57.445 56.287 -0.051 0.000 0.952 23 K CB -0.042 32.413 32.500 -0.075 0.000 0.736 23 K HN 0.502 nan 8.250 nan 0.000 0.453 24 E N 1.034 121.268 120.200 0.056 0.000 2.014 24 E HA -0.177 4.175 4.350 0.003 0.000 0.190 24 E C 1.591 178.239 176.600 0.081 0.000 0.980 24 E CA 0.821 57.258 56.400 0.062 0.000 0.807 24 E CB -0.220 29.497 29.700 0.028 0.000 0.770 24 E HN 0.291 nan 8.360 nan 0.000 0.451 25 D N 0.203 120.643 120.400 0.066 0.000 2.248 25 D HA -0.242 4.400 4.640 0.003 0.000 0.189 25 D C 1.968 178.336 176.300 0.114 0.000 1.011 25 D CA 1.611 55.654 54.000 0.071 0.000 0.868 25 D CB -0.414 40.425 40.800 0.064 0.000 0.931 25 D HN 0.156 nan 8.370 nan 0.000 0.449 26 F N 1.097 121.052 119.950 0.008 0.000 2.026 26 F HA -0.193 4.336 4.527 0.003 0.000 0.296 26 F C 2.515 178.361 175.800 0.076 0.000 1.133 26 F CA 1.338 59.359 58.000 0.035 0.000 1.188 26 F CB -0.822 38.168 39.000 -0.016 0.000 0.968 26 F HN -0.040 nan 8.300 nan 0.000 0.476 27 L N 0.423 121.610 121.223 -0.060 0.000 2.026 27 L HA -0.418 3.925 4.340 0.003 0.000 0.231 27 L C 2.571 179.367 176.870 -0.124 0.000 1.095 27 L CA 2.347 57.098 54.840 -0.148 0.000 0.810 27 L CB -0.819 41.258 42.059 0.031 0.000 0.909 27 L HN 0.239 nan 8.230 nan 0.000 0.444 28 K N -0.152 120.212 120.400 -0.059 0.000 1.975 28 K HA -0.284 4.038 4.320 0.003 0.000 0.230 28 K C 1.900 178.447 176.600 -0.090 0.000 1.044 28 K CA 2.291 58.547 56.287 -0.051 0.000 1.022 28 K CB -0.317 32.166 32.500 -0.028 0.000 0.739 28 K HN 0.205 nan 8.250 nan 0.000 0.446 29 K N -0.003 120.341 120.400 -0.093 0.000 2.066 29 K HA -0.300 4.023 4.320 0.003 0.000 0.221 29 K C 1.926 178.428 176.600 -0.164 0.000 1.056 29 K CA 2.206 58.428 56.287 -0.108 0.000 0.950 29 K CB -0.606 31.856 32.500 -0.062 0.000 0.726 29 K HN 0.451 nan 8.250 nan 0.000 0.456 30 W N 2.638 123.621 121.300 -0.527 0.000 2.280 30 W HA -0.285 4.377 4.660 0.003 0.000 0.332 30 W C 0.796 177.133 176.519 -0.304 0.000 1.300 30 W CA 2.202 59.214 57.345 -0.555 0.000 1.274 30 W CB -0.112 28.812 29.460 -0.893 0.000 1.141 30 W HN 0.253 nan 8.180 nan 0.000 0.474 31 E N 1.024 121.146 120.200 -0.130 0.000 2.422 31 E HA 0.161 4.513 4.350 0.003 0.000 0.267 31 E C -0.679 175.829 176.600 -0.155 0.000 1.466 31 E CA 0.581 56.888 56.400 -0.157 0.000 1.767 31 E CB -0.624 29.071 29.700 -0.009 0.000 1.471 31 E HN 0.062 nan 8.360 nan 0.000 0.446 32 T N -0.944 113.486 114.554 -0.207 0.000 3.839 32 T HA 0.072 4.424 4.350 0.003 0.000 0.231 32 T C -3.172 171.432 174.700 -0.159 0.000 0.592 32 T CA -1.311 60.696 62.100 -0.156 0.000 0.901 32 T CB 0.075 68.884 68.868 -0.098 0.000 1.337 32 T HN 0.073 nan 8.240 nan 0.000 0.486 33 P HA 0.563 nan 4.420 nan 0.000 0.300 33 P C 0.151 177.374 177.300 -0.127 0.000 1.375 33 P CA -0.233 62.761 63.100 -0.178 0.000 0.864 33 P CB 1.703 33.250 31.700 -0.254 0.000 0.958 34 S N 2.395 118.041 115.700 -0.089 0.000 2.558 34 S HA 0.007 4.479 4.470 0.003 0.000 0.287 34 S C 0.718 175.287 174.600 -0.053 0.000 1.321 34 S CA 0.239 58.409 58.200 -0.051 0.000 1.048 34 S CB 0.219 63.403 63.200 -0.027 0.000 0.844 34 S HN 0.540 nan 8.310 nan 0.000 0.512 35 Q N 3.623 123.419 119.800 -0.007 0.000 3.078 35 Q HA 0.433 4.775 4.340 0.003 0.000 0.202 35 Q C -0.548 175.529 176.000 0.127 0.000 1.165 35 Q CA -0.977 54.842 55.803 0.026 0.000 0.377 35 Q CB -0.418 28.341 28.738 0.036 0.000 5.614 35 Q HN 0.548 nan 8.270 nan 0.000 0.305 36 N N 1.020 119.833 118.700 0.189 0.000 1.807 36 N HA -0.102 4.640 4.740 0.003 0.000 0.325 36 N C -0.572 175.072 175.510 0.223 0.000 1.287 36 N CA 1.141 54.338 53.050 0.245 0.000 0.790 36 N CB 0.261 38.855 38.487 0.178 0.000 1.020 36 N HN 0.581 nan 8.380 nan 0.000 0.505 37 T N -0.508 114.245 114.554 0.332 0.000 3.130 37 T HA 0.519 4.871 4.350 0.003 0.000 0.288 37 T C 0.025 174.944 174.700 0.365 0.000 0.936 37 T CA 0.278 62.579 62.100 0.335 0.000 0.897 37 T CB 0.403 69.476 68.868 0.342 0.000 1.178 37 T HN 0.727 nan 8.240 nan 0.000 0.543 38 A N 1.432 124.402 122.820 0.251 0.000 2.490 38 A HA 0.676 4.998 4.320 0.003 0.000 0.292 38 A C -2.051 175.099 177.584 -0.724 0.000 1.047 38 A CA -1.087 50.852 52.037 -0.162 0.000 0.632 38 A CB 0.929 19.810 19.000 -0.199 0.000 1.323 38 A HN 0.118 nan 8.150 nan 0.000 0.448 39 Q N 0.449 119.745 119.800 -0.841 0.000 2.394 39 Q HA 0.539 4.881 4.340 0.003 0.000 0.273 39 Q C 0.417 175.854 176.000 -0.939 0.000 1.089 39 Q CA -0.910 54.331 55.803 -0.935 0.000 0.812 39 Q CB 2.295 30.741 28.738 -0.486 0.000 1.353 39 Q HN 0.737 nan 8.270 nan 0.000 0.438 40 L N 1.361 122.075 121.223 -0.848 0.000 2.034 40 L HA -0.308 4.035 4.340 0.003 0.000 0.217 40 L C 1.009 177.773 176.870 -0.177 0.000 1.077 40 L CA 1.960 56.581 54.840 -0.365 0.000 0.769 40 L CB -0.101 41.791 42.059 -0.279 0.000 0.890 40 L HN 0.763 nan 8.230 nan 0.000 0.435 41 D N -0.609 119.622 120.400 -0.283 0.000 2.309 41 D HA -0.209 4.433 4.640 0.003 0.000 0.212 41 D C 2.041 178.115 176.300 -0.376 0.000 0.968 41 D CA 0.877 54.727 54.000 -0.252 0.000 0.882 41 D CB -0.191 40.475 40.800 -0.222 0.000 0.918 41 D HN 0.585 nan 8.370 nan 0.000 0.503 42 Q N -0.656 118.756 119.800 -0.646 0.000 2.500 42 Q HA 0.003 4.345 4.340 0.003 0.000 0.213 42 Q C -0.191 175.157 176.000 -1.086 0.000 0.974 42 Q CA 0.493 55.720 55.803 -0.960 0.000 0.918 42 Q CB 0.079 28.078 28.738 -1.231 0.000 0.980 42 Q HN 0.264 nan 8.270 nan 0.000 0.505 43 F N -0.307 119.469 119.950 -0.289 0.000 2.577 43 F HA 0.355 4.884 4.527 0.003 0.000 0.318 43 F C -0.029 175.686 175.800 -0.142 0.000 1.065 43 F CA -1.448 56.438 58.000 -0.190 0.000 0.929 43 F CB 1.393 40.323 39.000 -0.117 0.000 1.237 43 F HN -0.266 nan 8.300 nan 0.000 0.468 44 D N 2.380 122.844 120.400 0.107 0.000 2.392 44 D HA 0.190 4.832 4.640 0.003 0.000 0.228 44 D C -0.448 175.879 176.300 0.045 0.000 1.074 44 D CA -0.541 53.480 54.000 0.036 0.000 0.838 44 D CB 1.059 41.854 40.800 -0.010 0.000 1.067 44 D HN 0.380 nan 8.370 nan 0.000 0.511 45 R N 3.799 124.322 120.500 0.038 0.000 2.421 45 R HA 0.127 4.469 4.340 0.003 0.000 0.305 45 R C 0.855 177.163 176.300 0.014 0.000 1.039 45 R CA -0.228 55.887 56.100 0.025 0.000 1.003 45 R CB 0.922 31.240 30.300 0.030 0.000 0.959 45 R HN 0.474 nan 8.270 nan 0.000 0.427 46 I N 0.788 121.360 120.570 0.003 0.000 2.726 46 I HA 0.118 4.290 4.170 0.003 0.000 0.243 46 I C 0.711 176.833 176.117 0.010 0.000 1.082 46 I CA 0.823 62.128 61.300 0.008 0.000 1.447 46 I CB -0.137 37.868 38.000 0.009 0.000 1.250 46 I HN 0.546 nan 8.210 nan 0.000 0.453 47 K N -0.179 120.216 120.400 -0.009 0.000 2.587 47 K HA 0.252 4.574 4.320 0.003 0.000 0.276 47 K C -1.156 175.441 176.600 -0.006 0.000 0.956 47 K CA -0.388 55.904 56.287 0.009 0.000 0.857 47 K CB 2.073 34.586 32.500 0.022 0.000 1.431 47 K HN -0.146 nan 8.250 nan 0.000 0.420 48 T N 3.791 118.365 114.554 0.034 0.000 2.761 48 T HA 0.221 4.573 4.350 0.003 0.000 0.296 48 T C 1.260 175.991 174.700 0.051 0.000 0.934 48 T CA -0.128 61.981 62.100 0.015 0.000 1.091 48 T CB 0.410 69.289 68.868 0.018 0.000 0.896 48 T HN 0.408 nan 8.240 nan 0.000 0.515 49 L N 2.390 123.584 121.223 -0.048 0.000 2.185 49 L HA 0.385 4.727 4.340 0.003 0.000 0.198 49 L C 1.509 178.386 176.870 0.012 0.000 1.079 49 L CA 0.344 55.167 54.840 -0.029 0.000 0.780 49 L CB -0.209 41.746 42.059 -0.174 0.000 0.955 49 L HN 0.702 nan 8.230 nan 0.000 0.462 50 G N -1.126 107.568 108.800 -0.177 0.000 2.866 50 G HA2 0.546 4.508 3.960 0.003 0.000 0.289 50 G HA3 0.546 4.508 3.960 0.003 0.000 0.289 50 G C -1.014 173.652 174.900 -0.390 0.000 1.396 50 G CA 0.168 45.111 45.100 -0.263 0.000 0.848 50 G HN 0.098 nan 8.290 nan 0.000 0.515 51 T N -3.508 110.860 114.554 -0.310 0.000 2.762 51 T HA 0.887 5.239 4.350 0.003 0.000 0.272 51 T C 0.061 174.676 174.700 -0.140 0.000 0.982 51 T CA -0.344 61.611 62.100 -0.242 0.000 1.013 51 T CB 1.937 70.646 68.868 -0.266 0.000 1.309 51 T HN 2.051 nan 8.240 nan 0.000 0.572 52 G N -0.563 108.163 108.800 -0.124 0.000 2.498 52 G HA2 0.437 4.399 3.960 0.003 0.000 0.301 52 G HA3 0.437 4.399 3.960 0.003 0.000 0.301 52 G C 0.030 174.855 174.900 -0.125 0.000 1.577 52 G CA -0.283 44.726 45.100 -0.151 0.000 0.868 52 G HN 0.707 nan 8.290 nan 0.000 0.599 53 S N 0.361 115.922 115.700 -0.233 0.000 2.603 53 S HA 0.074 4.546 4.470 0.003 0.000 0.229 53 S C 0.788 175.390 174.600 0.003 0.000 0.972 53 S CA 0.909 59.031 58.200 -0.130 0.000 0.935 53 S CB -0.334 62.773 63.200 -0.155 0.000 0.769 53 S HN 1.100 nan 8.310 nan 0.000 0.536 54 F N -0.703 119.236 119.950 -0.018 0.000 2.733 54 F HA 0.765 5.294 4.527 0.003 0.000 0.380 54 F C 0.344 176.108 175.800 -0.060 0.000 1.324 54 F CA -1.620 56.368 58.000 -0.021 0.000 1.178 54 F CB -0.277 38.734 39.000 0.019 0.000 1.093 54 F HN 0.077 nan 8.300 nan 0.000 0.512 55 G N 0.828 109.760 108.800 0.219 0.000 2.491 55 G HA2 0.481 4.443 3.960 0.003 0.000 0.183 55 G HA3 0.481 4.443 3.960 0.003 0.000 0.183 55 G C -1.539 173.370 174.900 0.014 0.000 1.221 55 G CA -1.015 44.130 45.100 0.075 0.000 0.996 55 G HN 0.292 nan 8.290 nan 0.000 0.474 56 R N -1.540 118.951 120.500 -0.015 0.000 2.736 56 R HA 0.487 4.829 4.340 0.003 0.000 0.250 56 R C -1.954 174.318 176.300 -0.047 0.000 1.098 56 R CA -0.654 55.412 56.100 -0.056 0.000 0.978 56 R CB 2.120 32.384 30.300 -0.061 0.000 1.263 56 R HN 0.496 nan 8.270 nan 0.000 0.460 57 V N 5.108 124.982 119.914 -0.068 0.000 2.357 57 V HA 0.533 4.655 4.120 0.003 0.000 0.284 57 V C 0.052 176.110 176.094 -0.060 0.000 1.018 57 V CA -0.335 61.942 62.300 -0.038 0.000 0.841 57 V CB 1.449 33.273 31.823 0.002 0.000 0.991 57 V HN 0.692 nan 8.190 nan 0.000 0.437 58 M N 5.208 124.780 119.600 -0.046 0.000 2.658 58 M HA 0.741 5.223 4.480 0.003 0.000 0.295 58 M C -1.631 174.618 176.300 -0.085 0.000 1.248 58 M CA -0.986 54.276 55.300 -0.064 0.000 0.843 58 M CB 2.145 34.720 32.600 -0.040 0.000 1.749 58 M HN 0.389 nan 8.290 nan 0.000 0.464 59 L N 3.150 124.297 121.223 -0.126 0.000 2.319 59 L HA 0.645 4.987 4.340 0.003 0.000 0.280 59 L C -0.876 175.935 176.870 -0.099 0.000 1.099 59 L CA -0.038 54.686 54.840 -0.193 0.000 0.828 59 L CB 1.188 43.084 42.059 -0.273 0.000 1.150 59 L HN 0.627 nan 8.230 nan 0.000 0.442 60 V N 2.641 122.508 119.914 -0.078 0.000 2.841 60 V HA 0.601 4.723 4.120 0.003 0.000 0.310 60 V C -0.832 175.276 176.094 0.024 0.000 1.090 60 V CA -0.982 61.306 62.300 -0.020 0.000 0.930 60 V CB 1.822 33.599 31.823 -0.076 0.000 1.014 60 V HN 0.813 nan 8.190 nan 0.000 0.425 61 K N 3.355 123.762 120.400 0.011 0.000 2.265 61 K HA 0.342 4.664 4.320 0.003 0.000 0.267 61 K C -0.665 176.025 176.600 0.151 0.000 0.994 61 K CA -0.624 55.601 56.287 -0.102 0.000 0.860 61 K CB 0.687 33.005 32.500 -0.303 0.000 1.099 61 K HN 1.094 nan 8.250 nan 0.000 0.448 62 H N 4.747 123.933 119.070 0.193 0.000 2.899 62 H HA 0.017 4.575 4.556 0.003 0.000 0.303 62 H C 0.467 175.799 175.328 0.007 0.000 1.042 62 H CA 0.943 57.116 56.048 0.207 0.000 1.479 62 H CB 0.942 30.947 29.762 0.404 0.000 1.493 62 H HN 0.687 nan 8.280 nan 0.000 0.534 63 K N 3.840 123.989 120.400 -0.418 0.000 2.001 63 K HA -0.229 4.093 4.320 0.003 0.000 0.223 63 K C 1.764 178.279 176.600 -0.143 0.000 1.055 63 K CA 2.280 58.386 56.287 -0.301 0.000 0.965 63 K CB 0.134 32.414 32.500 -0.367 0.000 0.730 63 K HN 0.746 nan 8.250 nan 0.000 0.449 64 E N 0.678 120.768 120.200 -0.183 0.000 1.937 64 E HA -0.141 4.211 4.350 0.003 0.000 0.210 64 E C 0.579 177.316 176.600 0.228 0.000 0.961 64 E CA 1.164 57.626 56.400 0.104 0.000 0.883 64 E CB -0.461 29.396 29.700 0.262 0.000 0.819 64 E HN 0.294 nan 8.360 nan 0.000 0.560 65 S N 1.262 117.184 115.700 0.371 0.000 2.507 65 S HA 0.165 4.638 4.470 0.003 0.000 0.299 65 S C 0.700 175.462 174.600 0.270 0.000 1.214 65 S CA -0.192 58.150 58.200 0.238 0.000 1.137 65 S CB 0.520 63.795 63.200 0.125 0.000 1.009 65 S HN 0.477 nan 8.310 nan 0.000 0.512 66 G N 3.302 112.195 108.800 0.155 0.000 2.899 66 G HA2 0.057 4.019 3.960 0.003 0.000 0.258 66 G HA3 0.057 4.019 3.960 0.003 0.000 0.258 66 G C -0.189 174.768 174.900 0.094 0.000 0.765 66 G CA -0.620 44.536 45.100 0.094 0.000 2.018 66 G HN 0.842 nan 8.290 nan 0.000 0.587 67 N N 0.561 119.331 118.700 0.117 0.000 2.446 67 N HA 0.312 5.054 4.740 0.003 0.000 0.265 67 N C -0.855 174.593 175.510 -0.104 0.000 0.975 67 N CA -0.813 52.251 53.050 0.022 0.000 0.928 67 N CB 1.111 39.551 38.487 -0.079 0.000 1.160 67 N HN 0.293 nan 8.380 nan 0.000 0.495 68 H N 1.291 120.254 119.070 -0.177 0.000 2.629 68 H HA 0.254 4.812 4.556 0.003 0.000 0.357 68 H C -0.574 174.487 175.328 -0.445 0.000 1.121 68 H CA 0.367 56.319 56.048 -0.160 0.000 1.406 68 H CB 0.429 30.093 29.762 -0.163 0.000 1.456 68 H HN 0.501 nan 8.280 nan 0.000 0.579 69 Y N -0.573 119.836 120.300 0.182 0.000 3.048 69 Y HA 0.701 5.253 4.550 0.003 0.000 0.305 69 Y C -0.408 175.530 175.900 0.064 0.000 1.538 69 Y CA -1.191 57.010 58.100 0.169 0.000 1.082 69 Y CB 1.035 39.598 38.460 0.172 0.000 1.388 69 Y HN 0.723 nan 8.280 nan 0.000 0.557 70 A N 1.268 124.242 122.820 0.257 0.000 2.429 70 A HA 0.645 4.967 4.320 0.003 0.000 0.289 70 A C -1.487 176.151 177.584 0.090 0.000 1.043 70 A CA -0.582 51.525 52.037 0.118 0.000 0.722 70 A CB 0.864 19.972 19.000 0.179 0.000 1.243 70 A HN 0.699 nan 8.150 nan 0.000 0.415 71 M N 3.636 123.246 119.600 0.016 0.000 2.066 71 M HA 0.464 4.947 4.480 0.003 0.000 0.340 71 M C -0.522 175.790 176.300 0.020 0.000 1.053 71 M CA -0.264 55.034 55.300 -0.002 0.000 0.983 71 M CB 0.869 33.427 32.600 -0.070 0.000 1.520 71 M HN 0.559 nan 8.290 nan 0.000 0.428 72 K N 6.738 127.157 120.400 0.031 0.000 2.322 72 K HA 0.384 4.706 4.320 0.003 0.000 0.283 72 K C -0.986 175.584 176.600 -0.050 0.000 1.042 72 K CA -0.356 55.938 56.287 0.012 0.000 0.958 72 K CB 0.642 33.169 32.500 0.045 0.000 0.984 72 K HN 0.929 nan 8.250 nan 0.000 0.473 73 I N 3.139 123.644 120.570 -0.108 0.000 2.517 73 I HA 0.240 4.412 4.170 0.003 0.000 0.280 73 I C -1.565 174.374 176.117 -0.297 0.000 1.061 73 I CA -1.134 59.983 61.300 -0.304 0.000 1.091 73 I CB 0.966 38.778 38.000 -0.312 0.000 1.205 73 I HN 0.272 nan 8.210 nan 0.000 0.459 74 L N 5.339 126.336 121.223 -0.376 0.000 2.292 74 L HA 0.455 4.797 4.340 0.003 0.000 0.284 74 L C 0.155 176.796 176.870 -0.381 0.000 1.065 74 L CA -0.060 54.592 54.840 -0.314 0.000 0.806 74 L CB 0.666 42.477 42.059 -0.412 0.000 1.175 74 L HN 0.579 nan 8.230 nan 0.000 0.431 75 D N 2.037 122.292 120.400 -0.241 0.000 2.312 75 D HA 0.126 4.768 4.640 0.003 0.000 0.252 75 D C 0.845 177.000 176.300 -0.243 0.000 1.150 75 D CA -0.236 53.623 54.000 -0.236 0.000 0.870 75 D CB 0.996 41.719 40.800 -0.128 0.000 1.153 75 D HN 0.470 nan 8.370 nan 0.000 0.457 76 K N 2.441 122.629 120.400 -0.353 0.000 2.127 76 K HA -0.254 4.068 4.320 0.003 0.000 0.208 76 K C 1.487 178.026 176.600 -0.100 0.000 1.047 76 K CA 1.485 57.529 56.287 -0.406 0.000 0.927 76 K CB -0.001 32.182 32.500 -0.528 0.000 0.716 76 K HN 0.639 nan 8.250 nan 0.000 0.450 77 Q N 0.105 119.867 119.800 -0.063 0.000 2.389 77 Q HA -0.001 4.341 4.340 0.003 0.000 0.204 77 Q C 1.658 177.682 176.000 0.040 0.000 0.944 77 Q CA 0.560 56.370 55.803 0.012 0.000 0.908 77 Q CB 0.283 29.025 28.738 0.007 0.000 1.002 77 Q HN 0.185 nan 8.270 nan 0.000 0.493 78 K N 0.392 120.813 120.400 0.035 0.000 2.356 78 K HA -0.015 4.307 4.320 0.003 0.000 0.195 78 K C 1.750 178.431 176.600 0.135 0.000 1.037 78 K CA 0.482 56.816 56.287 0.078 0.000 1.014 78 K CB 0.522 33.070 32.500 0.080 0.000 0.815 78 K HN 0.150 nan 8.250 nan 0.000 0.507 79 V N -1.792 118.199 119.914 0.128 0.000 3.306 79 V HA -0.024 4.098 4.120 0.003 0.000 0.264 79 V C 1.477 177.680 176.094 0.182 0.000 1.149 79 V CA 0.700 63.105 62.300 0.176 0.000 1.143 79 V CB 0.228 32.108 31.823 0.096 0.000 0.767 79 V HN -0.064 nan 8.190 nan 0.000 0.476 80 V N 0.278 120.288 119.914 0.160 0.000 2.426 80 V HA -0.008 4.114 4.120 0.003 0.000 0.242 80 V C 2.593 178.736 176.094 0.081 0.000 1.036 80 V CA 1.691 64.061 62.300 0.117 0.000 1.044 80 V CB -0.810 31.085 31.823 0.121 0.000 0.688 80 V HN 0.424 nan 8.190 nan 0.000 0.462 81 K N 0.967 121.416 120.400 0.081 0.000 2.228 81 K HA -0.156 4.166 4.320 0.003 0.000 0.205 81 K C 1.337 177.979 176.600 0.069 0.000 1.045 81 K CA 1.543 57.868 56.287 0.064 0.000 0.931 81 K CB -0.310 32.227 32.500 0.061 0.000 0.727 81 K HN 0.489 nan 8.250 nan 0.000 0.458 82 L N -0.942 120.341 121.223 0.100 0.000 2.910 82 L HA 0.275 4.617 4.340 0.003 0.000 0.252 82 L C -0.118 176.812 176.870 0.101 0.000 1.195 82 L CA -0.479 54.428 54.840 0.112 0.000 1.003 82 L CB 0.115 42.275 42.059 0.168 0.000 1.328 82 L HN -0.145 nan 8.230 nan 0.000 0.540 83 K N -0.511 119.928 120.400 0.065 0.000 3.076 83 K HA -0.292 4.030 4.320 0.003 0.000 0.291 83 K C 1.136 177.748 176.600 0.020 0.000 1.118 83 K CA 1.172 57.470 56.287 0.018 0.000 0.866 83 K CB -1.403 31.082 32.500 -0.025 0.000 1.216 83 K HN 0.413 nan 8.250 nan 0.000 0.444 84 Q N 0.282 120.157 119.800 0.124 0.000 2.641 84 Q HA -0.160 4.182 4.340 0.003 0.000 0.220 84 Q C 1.535 177.624 176.000 0.148 0.000 0.977 84 Q CA 1.212 57.145 55.803 0.217 0.000 0.930 84 Q CB -0.434 28.555 28.738 0.419 0.000 0.976 84 Q HN 0.630 nan 8.270 nan 0.000 0.563 85 I N 0.558 121.160 120.570 0.053 0.000 2.090 85 I HA -0.284 3.888 4.170 0.003 0.000 0.236 85 I C 2.074 178.194 176.117 0.006 0.000 1.064 85 I CA 1.130 62.430 61.300 -0.000 0.000 1.324 85 I CB -0.821 37.066 38.000 -0.189 0.000 1.044 85 I HN 0.173 nan 8.210 nan 0.000 0.399 86 E N 1.002 121.162 120.200 -0.066 0.000 2.164 86 E HA -0.303 4.049 4.350 0.003 0.000 0.206 86 E C 1.931 178.574 176.600 0.073 0.000 1.032 86 E CA 2.105 58.471 56.400 -0.057 0.000 0.832 86 E CB -0.888 28.719 29.700 -0.154 0.000 0.742 86 E HN 0.720 nan 8.360 nan 0.000 0.460 87 H N 0.656 119.786 119.070 0.100 0.000 2.265 87 H HA -0.009 4.549 4.556 0.003 0.000 0.305 87 H C 2.196 177.603 175.328 0.132 0.000 1.054 87 H CA 1.434 57.569 56.048 0.146 0.000 1.296 87 H CB -0.294 29.600 29.762 0.219 0.000 1.395 87 H HN 0.066 nan 8.280 nan 0.000 0.502 88 T N 1.125 115.831 114.554 0.253 0.000 2.903 88 T HA -0.210 4.142 4.350 0.003 0.000 0.263 88 T C 1.752 176.575 174.700 0.205 0.000 1.100 88 T CA 1.252 63.441 62.100 0.149 0.000 1.135 88 T CB -0.303 68.618 68.868 0.089 0.000 0.807 88 T HN 0.179 nan 8.240 nan 0.000 0.542 89 L N 0.292 121.618 121.223 0.172 0.000 2.298 89 L HA 0.120 4.462 4.340 0.003 0.000 0.209 89 L C 2.194 179.073 176.870 0.016 0.000 1.084 89 L CA 0.800 55.696 54.840 0.093 0.000 0.816 89 L CB -0.304 41.789 42.059 0.056 0.000 0.967 89 L HN 0.333 nan 8.230 nan 0.000 0.460 90 N N -0.699 118.063 118.700 0.104 0.000 2.376 90 N HA -0.173 4.569 4.740 0.003 0.000 0.177 90 N C 1.648 177.259 175.510 0.168 0.000 1.024 90 N CA 0.439 53.575 53.050 0.145 0.000 0.893 90 N CB -0.191 38.468 38.487 0.286 0.000 0.980 90 N HN 0.266 nan 8.380 nan 0.000 0.439 91 E N 1.561 121.864 120.200 0.173 0.000 2.118 91 E HA -0.262 4.090 4.350 0.003 0.000 0.195 91 E C 1.825 178.476 176.600 0.086 0.000 0.992 91 E CA 1.017 57.528 56.400 0.185 0.000 0.804 91 E CB 0.067 29.899 29.700 0.219 0.000 0.741 91 E HN 0.367 nan 8.360 nan 0.000 0.458 92 K N 0.663 121.063 120.400 -0.000 0.000 1.984 92 K HA -0.180 4.142 4.320 0.003 0.000 0.209 92 K C 2.377 178.892 176.600 -0.142 0.000 1.046 92 K CA 1.227 57.429 56.287 -0.142 0.000 0.934 92 K CB -0.194 32.032 32.500 -0.457 0.000 0.717 92 K HN -0.018 nan 8.250 nan 0.000 0.438 93 R N 0.531 120.926 120.500 -0.175 0.000 2.139 93 R HA -0.115 4.227 4.340 0.003 0.000 0.243 93 R C 2.240 178.561 176.300 0.034 0.000 1.145 93 R CA 1.382 57.324 56.100 -0.264 0.000 0.976 93 R CB -0.146 29.774 30.300 -0.633 0.000 0.866 93 R HN 0.274 nan 8.270 nan 0.000 0.449 94 I N -0.254 120.449 120.570 0.222 0.000 2.188 94 I HA -0.248 3.925 4.170 0.003 0.000 0.237 94 I C 1.756 177.909 176.117 0.060 0.000 1.073 94 I CA 0.483 61.973 61.300 0.315 0.000 1.359 94 I CB -0.246 37.868 38.000 0.190 0.000 1.083 94 I HN 0.122 nan 8.210 nan 0.000 0.412 95 L N 1.035 122.185 121.223 -0.121 0.000 2.137 95 L HA -0.261 4.081 4.340 0.003 0.000 0.213 95 L C 2.529 179.377 176.870 -0.036 0.000 1.085 95 L CA 1.781 56.532 54.840 -0.148 0.000 0.760 95 L CB -1.532 40.487 42.059 -0.067 0.000 0.893 95 L HN 0.471 nan 8.230 nan 0.000 0.434 96 Q N -0.606 119.182 119.800 -0.021 0.000 2.224 96 Q HA -0.111 4.231 4.340 0.003 0.000 0.203 96 Q C 1.765 177.777 176.000 0.019 0.000 0.970 96 Q CA 1.838 57.622 55.803 -0.031 0.000 0.865 96 Q CB 0.241 28.919 28.738 -0.101 0.000 0.922 96 Q HN 0.462 nan 8.270 nan 0.000 0.445 97 A N 0.232 123.122 122.820 0.117 0.000 2.026 97 A HA 0.248 4.570 4.320 0.003 0.000 0.201 97 A C 0.964 178.793 177.584 0.408 0.000 1.318 97 A CA 0.186 52.346 52.037 0.205 0.000 0.857 97 A CB -0.060 18.992 19.000 0.086 0.000 0.939 97 A HN 0.141 nan 8.150 nan 0.000 0.476 98 V N 1.786 121.921 119.914 0.368 0.000 3.061 98 V HA 0.209 4.331 4.120 0.003 0.000 0.306 98 V C -0.440 175.785 176.094 0.217 0.000 1.118 98 V CA 1.031 63.499 62.300 0.281 0.000 1.231 98 V CB 0.801 32.644 31.823 0.033 0.000 0.956 98 V HN 0.708 nan 8.190 nan 0.000 0.499 99 N N 4.247 123.093 118.700 0.243 0.000 2.697 99 N HA 0.428 5.170 4.740 0.003 0.000 0.271 99 N C -1.641 173.915 175.510 0.076 0.000 1.149 99 N CA -0.420 52.719 53.050 0.148 0.000 0.939 99 N CB 0.959 39.538 38.487 0.152 0.000 1.534 99 N HN 0.528 nan 8.380 nan 0.000 0.556 100 F N 3.919 123.706 119.950 -0.272 0.000 2.740 100 F HA 0.398 4.927 4.527 0.003 0.000 0.312 100 F C -1.976 173.613 175.800 -0.351 0.000 1.121 100 F CA -1.136 56.612 58.000 -0.420 0.000 0.977 100 F CB 1.204 39.706 39.000 -0.830 0.000 1.265 100 F HN 0.250 nan 8.300 nan 0.000 0.443 101 P HA -0.141 nan 4.420 nan 0.000 0.214 101 P C 1.280 178.275 177.300 -0.508 0.000 1.163 101 P CA 1.761 64.328 63.100 -0.888 0.000 0.889 101 P CB -0.028 30.657 31.700 -1.690 0.000 0.790 102 F N -2.091 117.748 119.950 -0.185 0.000 2.811 102 F HA 0.112 4.641 4.527 0.003 0.000 0.301 102 F C 0.977 176.877 175.800 0.165 0.000 1.151 102 F CA -0.370 57.653 58.000 0.038 0.000 1.412 102 F CB -1.116 37.943 39.000 0.100 0.000 1.113 102 F HN -0.154 nan 8.300 nan 0.000 0.579 103 L N -0.175 121.211 121.223 0.270 0.000 2.307 103 L HA 0.323 4.665 4.340 0.003 0.000 0.282 103 L C 0.064 177.073 176.870 0.233 0.000 1.051 103 L CA -0.946 54.077 54.840 0.304 0.000 0.804 103 L CB 1.375 43.597 42.059 0.271 0.000 1.197 103 L HN -0.260 nan 8.230 nan 0.000 0.431 104 V N 4.268 124.358 119.914 0.293 0.000 2.529 104 V HA 0.058 4.180 4.120 0.003 0.000 0.292 104 V C 0.445 176.654 176.094 0.193 0.000 1.028 104 V CA -0.329 62.114 62.300 0.239 0.000 1.074 104 V CB 0.558 32.546 31.823 0.274 0.000 0.958 104 V HN 0.679 nan 8.190 nan 0.000 0.481 105 K N 5.252 125.739 120.400 0.146 0.000 2.368 105 K HA 0.326 4.648 4.320 0.003 0.000 0.282 105 K C -0.542 176.128 176.600 0.117 0.000 1.035 105 K CA -0.195 56.156 56.287 0.107 0.000 0.973 105 K CB 0.850 33.404 32.500 0.089 0.000 0.957 105 K HN 0.526 nan 8.250 nan 0.000 0.474 106 L N 3.449 124.714 121.223 0.069 0.000 2.275 106 L HA 0.185 4.527 4.340 0.003 0.000 0.288 106 L C 0.563 177.415 176.870 -0.029 0.000 1.046 106 L CA 0.627 55.498 54.840 0.053 0.000 0.805 106 L CB 1.028 43.106 42.059 0.031 0.000 1.193 106 L HN 0.684 nan 8.230 nan 0.000 0.426 107 E N 4.063 124.230 120.200 -0.055 0.000 2.244 107 E HA 0.193 4.545 4.350 0.003 0.000 0.196 107 E C -0.667 175.477 176.600 -0.760 0.000 0.939 107 E CA 0.812 56.966 56.400 -0.410 0.000 0.884 107 E CB 0.477 29.947 29.700 -0.384 0.000 0.850 107 E HN 0.527 nan 8.360 nan 0.000 0.481 108 F N -0.351 119.618 119.950 0.031 0.000 2.645 108 F HA 0.332 4.861 4.527 0.004 0.000 0.310 108 F C -0.654 175.182 175.800 0.062 0.000 1.102 108 F CA -1.104 56.956 58.000 0.100 0.000 0.952 108 F CB 1.928 41.073 39.000 0.243 0.000 1.326 108 F HN -0.323 nan 8.300 nan 0.000 0.456 109 S N 1.407 117.293 115.700 0.309 0.000 2.668 109 S HA 0.853 5.325 4.470 0.003 0.000 0.277 109 S C -1.358 173.435 174.600 0.321 0.000 1.170 109 S CA -0.759 57.550 58.200 0.182 0.000 0.994 109 S CB 1.208 64.498 63.200 0.150 0.000 1.051 109 S HN 0.674 nan 8.310 nan 0.000 0.484 110 F N -0.280 119.910 119.950 0.400 0.000 2.664 110 F HA 0.911 5.439 4.527 0.003 0.000 0.317 110 F C -0.982 174.979 175.800 0.267 0.000 1.108 110 F CA -1.255 56.915 58.000 0.284 0.000 0.957 110 F CB 1.400 40.475 39.000 0.125 0.000 1.365 110 F HN 0.649 nan 8.300 nan 0.000 0.475 111 K N -0.046 120.596 120.400 0.403 0.000 2.435 111 K HA 0.705 5.027 4.320 0.003 0.000 0.251 111 K C -2.246 174.523 176.600 0.282 0.000 0.954 111 K CA -0.898 55.516 56.287 0.210 0.000 0.820 111 K CB 2.706 35.134 32.500 -0.120 0.000 1.292 111 K HN 0.741 nan 8.250 nan 0.000 0.436 112 D N 0.736 121.304 120.400 0.280 0.000 2.879 112 D HA 0.210 4.852 4.640 0.003 0.000 0.236 112 D C 0.030 176.377 176.300 0.078 0.000 1.171 112 D CA -0.667 53.446 54.000 0.189 0.000 0.868 112 D CB 1.189 42.111 40.800 0.204 0.000 1.598 112 D HN 0.848 nan 8.370 nan 0.000 0.497 113 N N 1.080 119.802 118.700 0.036 0.000 1.332 113 N HA -0.389 4.353 4.740 0.003 0.000 0.107 113 N C 1.008 176.491 175.510 -0.046 0.000 0.331 113 N CA 2.979 56.029 53.050 0.001 0.000 0.810 113 N CB -0.480 38.013 38.487 0.009 0.000 0.574 113 N HN 0.496 nan 8.380 nan 0.000 1.426 114 S N -0.070 115.599 115.700 -0.052 0.000 2.412 114 S HA 0.045 4.517 4.470 0.003 0.000 0.223 114 S C 0.331 174.800 174.600 -0.218 0.000 1.048 114 S CA 0.755 58.893 58.200 -0.103 0.000 0.954 114 S CB 0.032 63.198 63.200 -0.057 0.000 0.840 114 S HN 0.551 nan 8.310 nan 0.000 0.503 115 N N 0.186 118.721 118.700 -0.274 0.000 2.455 115 N HA 0.582 5.324 4.740 0.003 0.000 0.278 115 N C -1.515 173.566 175.510 -0.715 0.000 1.291 115 N CA -0.828 51.928 53.050 -0.490 0.000 0.780 115 N CB 0.583 38.793 38.487 -0.461 0.000 1.520 115 N HN 0.001 nan 8.380 nan 0.000 0.486 116 L N 0.020 120.711 121.223 -0.886 0.000 2.360 116 L HA 0.556 4.899 4.340 0.003 0.000 0.271 116 L C -1.008 175.270 176.870 -0.987 0.000 1.057 116 L CA -0.773 53.470 54.840 -0.996 0.000 0.803 116 L CB 0.593 41.945 42.059 -1.178 0.000 1.207 116 L HN 0.544 nan 8.230 nan 0.000 0.445 117 Y N 1.275 121.217 120.300 -0.595 0.000 2.386 117 Y HA 0.639 5.191 4.550 0.003 0.000 0.334 117 Y C -0.410 175.301 175.900 -0.315 0.000 1.002 117 Y CA -0.936 56.864 58.100 -0.501 0.000 1.068 117 Y CB 1.552 39.537 38.460 -0.792 0.000 1.203 117 Y HN 0.377 nan 8.280 nan 0.000 0.443 118 M N 3.383 122.987 119.600 0.006 0.000 2.311 118 M HA 0.624 5.106 4.480 0.003 0.000 0.325 118 M C -1.184 175.144 176.300 0.046 0.000 1.061 118 M CA -0.813 54.528 55.300 0.069 0.000 0.957 118 M CB 2.084 34.758 32.600 0.122 0.000 1.646 118 M HN 0.426 nan 8.290 nan 0.000 0.434 119 V N 4.817 124.782 119.914 0.085 0.000 2.340 119 V HA 0.370 4.492 4.120 0.003 0.000 0.277 119 V C -0.287 175.934 176.094 0.212 0.000 1.017 119 V CA -0.416 61.959 62.300 0.125 0.000 0.820 119 V CB 1.138 33.024 31.823 0.104 0.000 1.028 119 V HN 0.884 nan 8.190 nan 0.000 0.436 120 M N 2.115 121.846 119.600 0.218 0.000 2.114 120 M HA 0.408 4.891 4.480 0.003 0.000 0.280 120 M C 0.549 177.062 176.300 0.356 0.000 1.209 120 M CA 0.043 55.492 55.300 0.248 0.000 1.044 120 M CB 0.412 33.146 32.600 0.223 0.000 1.404 120 M HN 0.475 nan 8.290 nan 0.000 0.499 121 E N -0.063 120.319 120.200 0.304 0.000 2.373 121 E HA 0.039 4.391 4.350 0.003 0.000 0.263 121 E C -1.652 175.115 176.600 0.279 0.000 1.073 121 E CA -0.286 56.290 56.400 0.293 0.000 0.894 121 E CB 0.715 30.534 29.700 0.198 0.000 1.008 121 E HN 0.525 nan 8.360 nan 0.000 0.420 122 Y N 4.433 124.787 120.300 0.090 0.000 2.518 122 Y HA 0.260 4.812 4.550 0.003 0.000 0.344 122 Y C -0.740 175.216 175.900 0.094 0.000 0.982 122 Y CA -0.954 57.193 58.100 0.078 0.000 1.234 122 Y CB 0.405 38.886 38.460 0.035 0.000 1.114 122 Y HN 0.190 nan 8.280 nan 0.000 0.515 123 V N 5.199 125.063 119.914 -0.084 0.000 2.338 123 V HA 0.471 4.594 4.120 0.003 0.000 0.255 123 V C 1.024 176.968 176.094 -0.251 0.000 1.082 123 V CA 0.226 62.453 62.300 -0.121 0.000 0.951 123 V CB -0.341 31.528 31.823 0.077 0.000 1.102 123 V HN 0.978 nan 8.190 nan 0.000 0.489 124 A N 4.908 127.440 122.820 -0.480 0.000 1.858 124 A HA 0.042 4.364 4.320 0.003 0.000 0.216 124 A C 2.324 180.043 177.584 0.225 0.000 1.190 124 A CA 1.802 53.685 52.037 -0.257 0.000 0.617 124 A CB -1.312 17.593 19.000 -0.159 0.000 0.827 124 A HN 1.223 nan 8.150 nan 0.000 0.443 125 G N -0.809 108.133 108.800 0.238 0.000 2.657 125 G HA2 0.215 4.177 3.960 0.003 0.000 0.224 125 G HA3 0.215 4.177 3.960 0.003 0.000 0.224 125 G C 1.186 176.202 174.900 0.195 0.000 1.086 125 G CA 1.263 46.568 45.100 0.342 0.000 0.730 125 G HN 1.977 nan 8.290 nan 0.000 0.602 126 G N -0.728 108.026 108.800 -0.077 0.000 2.663 126 G HA2 0.155 4.117 3.960 0.003 0.000 0.686 126 G HA3 0.155 4.117 3.960 0.003 0.000 0.686 126 G C -0.199 174.629 174.900 -0.119 0.000 1.246 126 G CA -0.059 44.704 45.100 -0.561 0.000 0.795 126 G HN 1.114 nan 8.290 nan 0.000 0.627 127 E N 2.102 122.195 120.200 -0.179 0.000 2.413 127 E HA 0.353 4.705 4.350 0.003 0.000 0.263 127 E C 1.725 178.388 176.600 0.105 0.000 1.015 127 E CA -0.025 56.399 56.400 0.039 0.000 0.916 127 E CB 0.905 30.655 29.700 0.083 0.000 0.947 127 E HN 0.672 nan 8.360 nan 0.000 0.440 128 M N 3.382 123.064 119.600 0.136 0.000 2.086 128 M HA -0.154 4.328 4.480 0.003 0.000 0.261 128 M C 1.741 178.124 176.300 0.138 0.000 1.067 128 M CA 1.635 57.023 55.300 0.147 0.000 1.116 128 M CB -0.300 32.318 32.600 0.030 0.000 1.348 128 M HN 0.868 nan 8.290 nan 0.000 0.407 129 F N 1.278 121.218 119.950 -0.017 0.000 2.158 129 F HA -0.375 4.153 4.527 0.003 0.000 0.299 129 F C 2.407 178.157 175.800 -0.083 0.000 1.060 129 F CA 2.393 60.369 58.000 -0.041 0.000 1.284 129 F CB -0.601 38.384 39.000 -0.026 0.000 1.035 129 F HN 0.434 nan 8.300 nan 0.000 0.496 130 S N -0.796 114.930 115.700 0.043 0.000 2.356 130 S HA -0.164 4.308 4.470 0.003 0.000 0.219 130 S C 2.050 176.499 174.600 -0.252 0.000 1.036 130 S CA 0.970 59.084 58.200 -0.143 0.000 0.965 130 S CB -1.101 62.026 63.200 -0.121 0.000 0.864 130 S HN 0.579 nan 8.310 nan 0.000 0.471 131 H N 1.643 120.658 119.070 -0.092 0.000 2.319 131 H HA -0.069 4.490 4.556 0.004 0.000 0.297 131 H C 2.297 177.475 175.328 -0.250 0.000 1.097 131 H CA 1.704 57.673 56.048 -0.131 0.000 1.285 131 H CB -0.770 28.900 29.762 -0.154 0.000 1.368 131 H HN 0.385 nan 8.280 nan 0.000 0.495 132 L N 1.568 122.653 121.223 -0.230 0.000 1.997 132 L HA -0.219 4.123 4.340 0.003 0.000 0.216 132 L C 2.378 178.973 176.870 -0.458 0.000 1.074 132 L CA 1.762 56.244 54.840 -0.597 0.000 0.763 132 L CB -0.385 41.329 42.059 -0.575 0.000 0.890 132 L HN 0.039 nan 8.230 nan 0.000 0.434 133 R N -0.706 119.536 120.500 -0.431 0.000 2.148 133 R HA -0.070 4.272 4.340 0.003 0.000 0.223 133 R C 2.379 178.544 176.300 -0.225 0.000 1.088 133 R CA 1.003 56.880 56.100 -0.372 0.000 0.985 133 R CB -0.544 29.469 30.300 -0.479 0.000 0.880 133 R HN 0.490 nan 8.270 nan 0.000 0.451 134 R N 0.867 121.259 120.500 -0.180 0.000 2.064 134 R HA -0.002 4.341 4.340 0.003 0.000 0.228 134 R C 2.387 178.646 176.300 -0.069 0.000 1.144 134 R CA 1.183 57.227 56.100 -0.093 0.000 0.932 134 R CB -0.312 29.964 30.300 -0.041 0.000 0.833 134 R HN 0.075 nan 8.270 nan 0.000 0.429 135 I N -0.712 119.820 120.570 -0.064 0.000 2.194 135 I HA -0.264 3.908 4.170 0.003 0.000 0.246 135 I C 1.834 177.911 176.117 -0.067 0.000 1.093 135 I CA 1.814 63.096 61.300 -0.029 0.000 1.355 135 I CB -0.126 37.889 38.000 0.025 0.000 1.046 135 I HN 0.715 nan 8.210 nan 0.000 0.413 136 G N 0.268 108.977 108.800 -0.152 0.000 2.799 136 G HA2 -0.167 3.795 3.960 0.003 0.000 0.200 136 G HA3 -0.167 3.795 3.960 0.003 0.000 0.200 136 G C 0.460 175.258 174.900 -0.171 0.000 1.206 136 G CA 0.063 45.085 45.100 -0.129 0.000 0.827 136 G HN 0.465 nan 8.290 nan 0.000 0.511 137 R N -0.783 119.599 120.500 -0.196 0.000 2.780 137 R HA 0.614 4.956 4.340 0.003 0.000 0.280 137 R C -1.943 174.293 176.300 -0.106 0.000 1.016 137 R CA -0.759 55.210 56.100 -0.219 0.000 0.854 137 R CB 0.020 30.288 30.300 -0.054 0.000 1.293 137 R HN 0.330 nan 8.270 nan 0.000 0.483 138 F N 0.882 120.822 119.950 -0.017 0.000 2.470 138 F HA 0.445 4.975 4.527 0.004 0.000 0.329 138 F C 0.710 176.523 175.800 0.023 0.000 1.072 138 F CA -0.820 57.180 58.000 -0.001 0.000 0.989 138 F CB 2.077 41.021 39.000 -0.094 0.000 1.193 138 F HN 0.604 nan 8.300 nan 0.000 0.481 139 S N 1.622 117.495 115.700 0.288 0.000 2.505 139 S HA 0.124 4.596 4.470 0.003 0.000 0.276 139 S C 0.881 175.526 174.600 0.074 0.000 1.274 139 S CA -0.499 57.777 58.200 0.127 0.000 1.053 139 S CB 0.346 63.575 63.200 0.048 0.000 0.919 139 S HN 0.707 nan 8.310 nan 0.000 0.490 140 E N 2.987 123.221 120.200 0.056 0.000 2.332 140 E HA -0.240 4.112 4.350 0.003 0.000 0.223 140 E C -0.923 175.640 176.600 -0.062 0.000 1.095 140 E CA 2.011 58.461 56.400 0.082 0.000 0.897 140 E CB -1.552 28.214 29.700 0.109 0.000 0.763 140 E HN 0.622 nan 8.360 nan 0.000 0.464 141 P HA -0.136 nan 4.420 nan 0.000 0.213 141 P C 1.268 178.434 177.300 -0.224 0.000 1.170 141 P CA 1.297 64.232 63.100 -0.276 0.000 0.889 141 P CB -0.232 31.317 31.700 -0.252 0.000 0.782 142 H N -0.083 118.781 119.070 -0.342 0.000 2.296 142 H HA -0.268 4.290 4.556 0.003 0.000 0.291 142 H C 1.906 176.845 175.328 -0.648 0.000 1.074 142 H CA 1.528 57.241 56.048 -0.559 0.000 1.176 142 H CB -0.477 28.936 29.762 -0.581 0.000 1.357 142 H HN -0.041 nan 8.280 nan 0.000 0.520 143 A N 0.979 123.646 122.820 -0.256 0.000 1.929 143 A HA -0.350 3.972 4.320 0.003 0.000 0.221 143 A C 2.367 179.973 177.584 0.036 0.000 1.211 143 A CA 2.324 54.344 52.037 -0.028 0.000 0.657 143 A CB -1.031 18.087 19.000 0.196 0.000 0.827 143 A HN 0.579 nan 8.150 nan 0.000 0.462 144 R N -1.924 118.585 120.500 0.015 0.000 2.097 144 R HA -0.201 4.141 4.340 0.003 0.000 0.236 144 R C 1.985 178.249 176.300 -0.061 0.000 1.135 144 R CA 2.023 58.043 56.100 -0.133 0.000 0.934 144 R CB -0.602 29.249 30.300 -0.749 0.000 0.846 144 R HN 0.495 nan 8.270 nan 0.000 0.431 145 F N 0.723 120.468 119.950 -0.342 0.000 2.063 145 F HA -0.367 4.162 4.527 0.003 0.000 0.297 145 F C 1.685 177.370 175.800 -0.192 0.000 1.099 145 F CA 1.802 59.592 58.000 -0.350 0.000 1.220 145 F CB -0.716 37.982 39.000 -0.504 0.000 0.972 145 F HN 0.102 nan 8.300 nan 0.000 0.487 146 Y N 0.205 120.419 120.300 -0.144 0.000 2.084 146 Y HA -0.056 4.496 4.550 0.003 0.000 0.279 146 Y C 2.766 178.613 175.900 -0.087 0.000 1.119 146 Y CA 0.644 58.624 58.100 -0.200 0.000 1.101 146 Y CB -1.877 36.536 38.460 -0.077 0.000 0.989 146 Y HN 0.129 nan 8.280 nan 0.000 0.484 147 A N 0.736 123.711 122.820 0.259 0.000 1.909 147 A HA -0.322 4.000 4.320 0.003 0.000 0.221 147 A C 2.509 180.313 177.584 0.366 0.000 1.223 147 A CA 3.066 55.303 52.037 0.333 0.000 0.658 147 A CB -1.516 17.797 19.000 0.523 0.000 0.831 147 A HN 0.493 nan 8.150 nan 0.000 0.462 148 A N -1.188 121.865 122.820 0.388 0.000 2.084 148 A HA -0.243 4.079 4.320 0.003 0.000 0.221 148 A C 2.041 179.787 177.584 0.271 0.000 1.161 148 A CA 1.919 54.180 52.037 0.372 0.000 0.653 148 A CB -0.516 18.466 19.000 -0.030 0.000 0.802 148 A HN 0.771 nan 8.150 nan 0.000 0.457 149 Q N -1.344 118.451 119.800 -0.009 0.000 2.250 149 Q HA 0.088 4.430 4.340 0.003 0.000 0.200 149 Q C 1.741 177.767 176.000 0.042 0.000 0.941 149 Q CA 0.850 56.539 55.803 -0.191 0.000 0.872 149 Q CB -0.160 28.174 28.738 -0.672 0.000 0.965 149 Q HN 0.618 nan 8.270 nan 0.000 0.480 150 I N 0.069 120.629 120.570 -0.018 0.000 2.202 150 I HA -0.237 3.935 4.170 0.003 0.000 0.242 150 I C 2.135 178.122 176.117 -0.217 0.000 1.091 150 I CA 0.954 62.111 61.300 -0.238 0.000 1.368 150 I CB -0.446 37.278 38.000 -0.459 0.000 1.058 150 I HN -0.019 nan 8.210 nan 0.000 0.410 151 V N 0.155 120.081 119.914 0.019 0.000 2.231 151 V HA -0.326 3.797 4.120 0.003 0.000 0.248 151 V C 2.455 178.671 176.094 0.204 0.000 1.054 151 V CA 1.756 64.144 62.300 0.145 0.000 1.015 151 V CB -0.765 31.078 31.823 0.034 0.000 0.638 151 V HN 0.280 nan 8.190 nan 0.000 0.444 152 L N 0.050 121.446 121.223 0.288 0.000 2.013 152 L HA -0.215 4.127 4.340 0.003 0.000 0.212 152 L C 2.614 179.809 176.870 0.540 0.000 1.073 152 L CA 2.567 57.688 54.840 0.468 0.000 0.753 152 L CB -1.491 41.006 42.059 0.730 0.000 0.890 152 L HN 0.421 nan 8.230 nan 0.000 0.432 153 T N -0.832 114.053 114.554 0.552 0.000 2.622 153 T HA -0.188 4.164 4.350 0.003 0.000 0.266 153 T C 1.691 176.651 174.700 0.434 0.000 1.047 153 T CA 1.514 63.892 62.100 0.463 0.000 1.159 153 T CB -0.411 68.764 68.868 0.512 0.000 0.863 153 T HN 0.065 nan 8.240 nan 0.000 0.422 154 F N 1.620 121.605 119.950 0.059 0.000 2.293 154 F HA 0.061 4.590 4.527 0.003 0.000 0.300 154 F C 2.393 178.193 175.800 -0.001 0.000 1.086 154 F CA 0.058 58.022 58.000 -0.061 0.000 1.375 154 F CB -0.997 37.610 39.000 -0.656 0.000 1.045 154 F HN 0.349 nan 8.300 nan 0.000 0.516 155 E N -0.170 120.220 120.200 0.317 0.000 2.017 155 E HA -0.299 4.053 4.350 0.003 0.000 0.193 155 E C 2.329 179.033 176.600 0.173 0.000 0.997 155 E CA 1.454 58.008 56.400 0.256 0.000 0.804 155 E CB -0.661 29.160 29.700 0.201 0.000 0.757 155 E HN 0.383 nan 8.360 nan 0.000 0.448 156 Y N 1.535 121.817 120.300 -0.030 0.000 2.030 156 Y HA -0.308 4.244 4.550 0.004 0.000 0.274 156 Y C 2.089 177.872 175.900 -0.195 0.000 1.153 156 Y CA 2.200 60.162 58.100 -0.230 0.000 1.115 156 Y CB -0.606 37.294 38.460 -0.932 0.000 0.969 156 Y HN 0.059 nan 8.280 nan 0.000 0.488 157 L N -0.497 120.779 121.223 0.089 0.000 1.924 157 L HA -0.373 3.969 4.340 0.003 0.000 0.222 157 L C 2.608 179.382 176.870 -0.159 0.000 1.081 157 L CA 1.967 56.780 54.840 -0.045 0.000 0.780 157 L CB -1.305 40.792 42.059 0.064 0.000 0.891 157 L HN 0.423 nan 8.230 nan 0.000 0.434 158 H N -0.485 118.493 119.070 -0.153 0.000 2.456 158 H HA -0.242 4.316 4.556 0.003 0.000 0.288 158 H C 2.451 177.700 175.328 -0.132 0.000 1.130 158 H CA 1.833 57.808 56.048 -0.121 0.000 1.173 158 H CB -0.265 29.478 29.762 -0.032 0.000 1.350 158 H HN 0.488 nan 8.280 nan 0.000 0.498 159 S N 0.519 116.181 115.700 -0.063 0.000 2.507 159 S HA -0.066 4.406 4.470 0.003 0.000 0.235 159 S C 1.405 175.859 174.600 -0.244 0.000 0.988 159 S CA 0.614 58.733 58.200 -0.136 0.000 0.944 159 S CB 0.035 63.141 63.200 -0.158 0.000 0.762 159 S HN 0.125 nan 8.310 nan 0.000 0.526 160 L N 1.807 122.810 121.223 -0.367 0.000 2.965 160 L HA 0.413 4.755 4.340 0.003 0.000 0.254 160 L C -0.040 176.599 176.870 -0.386 0.000 1.220 160 L CA 0.042 54.587 54.840 -0.492 0.000 1.023 160 L CB -0.663 40.822 42.059 -0.956 0.000 1.355 160 L HN 0.191 nan 8.230 nan 0.000 0.545 161 D N 0.500 120.740 120.400 -0.267 0.000 2.723 161 D HA -0.225 4.417 4.640 0.003 0.000 0.236 161 D C -0.017 176.134 176.300 -0.249 0.000 1.138 161 D CA 0.615 54.485 54.000 -0.216 0.000 0.676 161 D CB -1.053 39.644 40.800 -0.171 0.000 1.069 161 D HN 0.258 nan 8.370 nan 0.000 0.430 162 L N 1.176 122.224 121.223 -0.291 0.000 2.366 162 L HA 0.428 4.770 4.340 0.003 0.000 0.266 162 L C 0.953 177.630 176.870 -0.323 0.000 1.010 162 L CA -0.677 54.012 54.840 -0.252 0.000 0.879 162 L CB 1.206 43.129 42.059 -0.226 0.000 1.228 162 L HN -0.066 nan 8.230 nan 0.000 0.439 163 I N 1.479 121.879 120.570 -0.283 0.000 2.892 163 I HA -0.141 4.031 4.170 0.003 0.000 0.287 163 I C 0.784 176.793 176.117 -0.180 0.000 1.205 163 I CA 0.469 61.574 61.300 -0.326 0.000 1.409 163 I CB 0.648 38.567 38.000 -0.135 0.000 1.367 163 I HN 0.586 nan 8.210 nan 0.000 0.597 164 Y N 3.428 123.524 120.300 -0.340 0.000 2.441 164 Y HA 0.083 4.635 4.550 0.003 0.000 0.288 164 Y C 1.631 177.479 175.900 -0.088 0.000 1.118 164 Y CA 0.415 58.372 58.100 -0.238 0.000 1.215 164 Y CB 0.233 38.419 38.460 -0.456 0.000 1.118 164 Y HN 0.573 nan 8.280 nan 0.000 0.547 165 R N -0.469 119.966 120.500 -0.108 0.000 3.953 165 R HA -0.255 4.087 4.340 0.003 0.000 0.448 165 R C -0.762 175.527 176.300 -0.019 0.000 1.016 165 R CA 1.518 57.587 56.100 -0.052 0.000 1.398 165 R CB -1.841 28.453 30.300 -0.009 0.000 2.021 165 R HN 0.399 nan 8.270 nan 0.000 0.538 166 D N -0.111 120.159 120.400 -0.217 0.000 2.846 166 D HA 0.209 4.851 4.640 0.003 0.000 0.279 166 D C -1.551 174.831 176.300 0.137 0.000 1.222 166 D CA -0.448 53.491 54.000 -0.102 0.000 0.769 166 D CB 0.524 41.151 40.800 -0.289 0.000 1.299 166 D HN -0.010 nan 8.370 nan 0.000 0.537 167 L N 2.830 124.263 121.223 0.349 0.000 2.276 167 L HA 0.615 4.957 4.340 0.003 0.000 0.286 167 L C -0.305 176.513 176.870 -0.086 0.000 1.061 167 L CA 0.290 55.347 54.840 0.362 0.000 0.807 167 L CB 0.297 42.650 42.059 0.490 0.000 1.177 167 L HN 0.375 nan 8.230 nan 0.000 0.429 168 K N 3.317 123.650 120.400 -0.111 0.000 2.711 168 K HA 0.496 4.818 4.320 0.003 0.000 0.294 168 K C -2.796 173.769 176.600 -0.058 0.000 1.037 168 K CA -1.214 54.862 56.287 -0.352 0.000 0.858 168 K CB 0.458 32.561 32.500 -0.662 0.000 1.521 168 K HN 0.042 nan 8.250 nan 0.000 0.386 169 P HA -0.073 nan 4.420 nan 0.000 0.221 169 P C 0.157 177.541 177.300 0.139 0.000 1.150 169 P CA 1.111 64.298 63.100 0.146 0.000 0.800 169 P CB 0.114 31.970 31.700 0.260 0.000 0.787 170 E N -0.460 119.775 120.200 0.058 0.000 2.347 170 E HA -0.089 4.264 4.350 0.003 0.000 0.196 170 E C 1.011 177.619 176.600 0.014 0.000 1.008 170 E CA 0.751 57.144 56.400 -0.013 0.000 0.852 170 E CB -0.742 28.857 29.700 -0.168 0.000 0.783 170 E HN 0.310 nan 8.360 nan 0.000 0.505 171 N N -0.395 118.314 118.700 0.015 0.000 2.280 171 N HA 0.059 4.801 4.740 0.003 0.000 0.192 171 N C -0.555 174.991 175.510 0.059 0.000 1.109 171 N CA 0.175 53.248 53.050 0.039 0.000 0.855 171 N CB 0.597 39.114 38.487 0.049 0.000 0.974 171 N HN 0.038 nan 8.380 nan 0.000 0.482 172 L N 1.991 123.245 121.223 0.052 0.000 2.287 172 L HA 0.405 4.747 4.340 0.003 0.000 0.280 172 L C -0.237 176.659 176.870 0.043 0.000 1.055 172 L CA -0.255 54.603 54.840 0.030 0.000 0.863 172 L CB 0.114 42.163 42.059 -0.016 0.000 1.245 172 L HN -0.015 nan 8.230 nan 0.000 0.432 173 L N 3.585 124.856 121.223 0.079 0.000 2.421 173 L HA 0.453 4.795 4.340 0.003 0.000 0.263 173 L C -0.046 176.877 176.870 0.089 0.000 1.122 173 L CA -0.404 54.503 54.840 0.111 0.000 0.804 173 L CB 1.223 43.381 42.059 0.166 0.000 1.150 173 L HN 0.334 nan 8.230 nan 0.000 0.457 174 I N 0.940 121.584 120.570 0.123 0.000 2.389 174 I HA 0.196 4.368 4.170 0.003 0.000 0.288 174 I C -0.324 175.894 176.117 0.169 0.000 0.999 174 I CA -0.494 60.889 61.300 0.140 0.000 1.129 174 I CB 1.569 39.663 38.000 0.157 0.000 1.288 174 I HN 0.621 nan 8.210 nan 0.000 0.444 175 D N 4.942 125.442 120.400 0.166 0.000 2.423 175 D HA 0.060 4.702 4.640 0.003 0.000 0.255 175 D C 0.831 177.213 176.300 0.137 0.000 1.174 175 D CA -0.538 53.530 54.000 0.114 0.000 1.008 175 D CB 0.615 41.469 40.800 0.090 0.000 1.101 175 D HN 0.520 nan 8.370 nan 0.000 0.516 176 Q N -0.485 119.266 119.800 -0.082 0.000 2.576 176 Q HA -0.197 4.145 4.340 0.003 0.000 0.218 176 Q C 0.013 176.111 176.000 0.164 0.000 0.983 176 Q CA 1.056 56.743 55.803 -0.193 0.000 0.920 176 Q CB -0.678 27.605 28.738 -0.759 0.000 0.973 176 Q HN 0.756 nan 8.270 nan 0.000 0.528 177 Q N -0.929 118.985 119.800 0.190 0.000 2.144 177 Q HA 0.375 4.717 4.340 0.003 0.000 0.305 177 Q C 0.484 176.705 176.000 0.368 0.000 0.876 177 Q CA -0.083 55.876 55.803 0.259 0.000 1.130 177 Q CB 0.557 29.444 28.738 0.248 0.000 1.267 177 Q HN 0.292 nan 8.270 nan 0.000 0.433 178 G N 0.929 109.907 108.800 0.297 0.000 2.230 178 G HA2 -0.384 3.578 3.960 0.003 0.000 0.270 178 G HA3 -0.384 3.578 3.960 0.003 0.000 0.270 178 G C 0.013 175.170 174.900 0.429 0.000 0.987 178 G CA 1.079 46.379 45.100 0.334 0.000 0.664 178 G HN 0.484 nan 8.290 nan 0.000 0.539 179 Y N 0.278 120.774 120.300 0.326 0.000 2.260 179 Y HA 0.572 5.124 4.550 0.003 0.000 0.339 179 Y C 1.342 177.278 175.900 0.061 0.000 1.317 179 Y CA 0.042 58.241 58.100 0.166 0.000 1.514 179 Y CB 0.506 39.045 38.460 0.131 0.000 1.382 179 Y HN 0.403 nan 8.280 nan 0.000 0.581 180 I N -0.498 120.151 120.570 0.132 0.000 2.740 180 I HA 0.531 4.703 4.170 0.003 0.000 0.303 180 I C -1.612 174.617 176.117 0.188 0.000 1.044 180 I CA -1.082 60.265 61.300 0.079 0.000 1.064 180 I CB 2.312 40.266 38.000 -0.077 0.000 1.249 180 I HN 0.434 nan 8.210 nan 0.000 0.433 181 Q N 5.205 125.103 119.800 0.164 0.000 2.304 181 Q HA 0.396 4.739 4.340 0.003 0.000 0.270 181 Q C -0.978 175.122 176.000 0.165 0.000 1.035 181 Q CA -0.723 55.201 55.803 0.201 0.000 0.781 181 Q CB 3.026 31.880 28.738 0.193 0.000 1.261 181 Q HN 0.703 nan 8.270 nan 0.000 0.444 182 V N 2.132 122.154 119.914 0.179 0.000 2.465 182 V HA 0.569 4.691 4.120 0.003 0.000 0.279 182 V C -0.300 175.885 176.094 0.151 0.000 1.045 182 V CA 0.352 62.718 62.300 0.110 0.000 0.938 182 V CB 1.470 33.293 31.823 -0.000 0.000 0.986 182 V HN 0.907 nan 8.190 nan 0.000 0.467 183 T N 3.673 118.292 114.554 0.108 0.000 2.905 183 T HA 0.429 4.781 4.350 0.003 0.000 0.283 183 T C -0.306 174.401 174.700 0.010 0.000 1.031 183 T CA 0.354 62.540 62.100 0.143 0.000 1.002 183 T CB 1.107 70.083 68.868 0.180 0.000 1.200 183 T HN 1.187 nan 8.240 nan 0.000 0.560 184 D N 0.259 120.714 120.400 0.092 0.000 3.437 184 D HA -0.158 4.484 4.640 0.003 0.000 0.243 184 D C -0.384 175.829 176.300 -0.145 0.000 1.104 184 D CA 0.368 54.379 54.000 0.018 0.000 1.009 184 D CB -1.499 39.266 40.800 -0.058 0.000 0.937 184 D HN 0.464 nan 8.370 nan 0.000 0.417 185 F N 0.135 120.132 119.950 0.078 0.000 2.695 185 F HA 0.297 4.826 4.527 0.003 0.000 0.301 185 F C 2.367 178.164 175.800 -0.006 0.000 1.182 185 F CA 0.423 58.444 58.000 0.036 0.000 1.412 185 F CB 0.208 39.288 39.000 0.133 0.000 1.056 185 F HN 0.374 nan 8.300 nan 0.000 0.522 186 G N -0.511 108.335 108.800 0.078 0.000 2.498 186 G HA2 -0.236 3.726 3.960 0.003 0.000 0.219 186 G HA3 -0.236 3.726 3.960 0.003 0.000 0.219 186 G C 1.343 176.326 174.900 0.138 0.000 1.119 186 G CA 0.675 45.848 45.100 0.122 0.000 0.766 186 G HN 0.288 nan 8.290 nan 0.000 0.552 187 F N 0.777 120.608 119.950 -0.198 0.000 2.717 187 F HA 0.545 5.074 4.527 0.004 0.000 0.297 187 F C 1.920 177.566 175.800 -0.257 0.000 1.113 187 F CA -1.095 56.704 58.000 -0.335 0.000 1.319 187 F CB -0.598 38.222 39.000 -0.301 0.000 1.097 187 F HN 0.164 nan 8.300 nan 0.000 0.595 188 A N 1.299 124.131 122.820 0.020 0.000 2.557 188 A HA 0.186 4.508 4.320 0.003 0.000 0.257 188 A C 0.489 178.132 177.584 0.098 0.000 1.148 188 A CA 0.543 52.621 52.037 0.068 0.000 0.850 188 A CB -0.117 19.045 19.000 0.270 0.000 1.089 188 A HN 0.353 nan 8.150 nan 0.000 0.525 189 K N -0.586 119.870 120.400 0.093 0.000 2.426 189 K HA 0.161 4.483 4.320 0.003 0.000 0.332 189 K C -0.697 175.917 176.600 0.022 0.000 1.275 189 K CA -0.275 56.071 56.287 0.098 0.000 1.121 189 K CB 0.564 33.116 32.500 0.087 0.000 1.395 189 K HN 0.860 nan 8.250 nan 0.000 0.468 190 R N 3.708 124.218 120.500 0.017 0.000 2.458 190 R HA 0.255 4.597 4.340 0.003 0.000 0.303 190 R C -0.295 175.969 176.300 -0.061 0.000 1.013 190 R CA 0.161 56.194 56.100 -0.110 0.000 1.026 190 R CB 0.199 30.327 30.300 -0.286 0.000 0.948 190 R HN 0.420 nan 8.270 nan 0.000 0.417 191 V N 1.180 121.037 119.914 -0.094 0.000 3.165 191 V HA 0.622 4.744 4.120 0.003 0.000 0.309 191 V C -1.222 174.827 176.094 -0.076 0.000 1.267 191 V CA -1.232 61.029 62.300 -0.066 0.000 1.067 191 V CB 2.304 34.087 31.823 -0.066 0.000 1.082 191 V HN 0.593 nan 8.190 nan 0.000 0.451 192 K N 0.550 120.919 120.400 -0.051 0.000 2.690 192 K HA 0.716 5.038 4.320 0.003 0.000 0.243 192 K C 0.142 176.719 176.600 -0.039 0.000 0.982 192 K CA 0.662 56.923 56.287 -0.043 0.000 0.955 192 K CB 1.030 33.516 32.500 -0.023 0.000 1.185 192 K HN 1.713 nan 8.250 nan 0.000 0.467 193 G N 2.072 110.834 108.800 -0.062 0.000 2.513 193 G HA2 -0.246 3.716 3.960 0.003 0.000 0.227 193 G HA3 -0.246 3.716 3.960 0.003 0.000 0.227 193 G C -0.898 173.891 174.900 -0.184 0.000 1.176 193 G CA -0.821 44.230 45.100 -0.082 0.000 0.967 193 G HN 0.464 nan 8.290 nan 0.000 0.587 194 R N 0.893 121.234 120.500 -0.265 0.000 2.490 194 R HA 0.605 4.947 4.340 0.003 0.000 0.278 194 R C 0.499 176.351 176.300 -0.748 0.000 1.069 194 R CA 0.513 56.219 56.100 -0.656 0.000 1.080 194 R CB 1.252 30.990 30.300 -0.937 0.000 1.030 194 R HN 0.942 nan 8.270 nan 0.000 0.491 195 T N -0.974 112.939 114.554 -1.068 0.000 2.883 195 T HA 0.535 4.887 4.350 0.003 0.000 0.296 195 T C -0.906 173.294 174.700 -0.833 0.000 1.117 195 T CA -0.826 60.926 62.100 -0.580 0.000 1.006 195 T CB 1.403 70.031 68.868 -0.401 0.000 1.191 195 T HN 0.598 nan 8.240 nan 0.000 0.508 199 C N 0.731 119.916 119.300 -0.193 0.000 2.707 199 C HA 1.058 5.520 4.460 0.003 0.000 0.313 199 C C 0.655 175.544 174.990 -0.168 0.000 1.209 199 C CA 0.026 58.792 59.018 -0.421 0.000 1.635 199 C CB 0.692 27.697 27.740 -1.226 0.000 2.206 199 C HN 1.298 nan 8.230 nan 0.000 0.485 200 G N 1.474 110.352 108.800 0.130 0.000 2.497 200 G HA2 0.329 4.291 3.960 0.003 0.000 0.686 200 G HA3 0.329 4.291 3.960 0.003 0.000 0.686 200 G C -0.720 174.312 174.900 0.221 0.000 1.288 200 G CA -0.458 44.832 45.100 0.317 0.000 0.899 200 G HN 1.267 nan 8.290 nan 0.000 0.608 201 T N 2.558 117.225 114.554 0.189 0.000 2.888 201 T HA 0.410 4.762 4.350 0.003 0.000 0.301 201 T C -0.858 173.990 174.700 0.247 0.000 1.001 201 T CA -0.043 62.167 62.100 0.185 0.000 1.147 201 T CB 1.371 70.335 68.868 0.160 0.000 0.931 201 T HN 0.456 nan 8.240 nan 0.000 0.541 202 P HA -0.145 nan 4.420 nan 0.000 0.218 202 P C 1.005 178.451 177.300 0.244 0.000 1.146 202 P CA 1.101 64.333 63.100 0.221 0.000 0.820 202 P CB 0.201 31.886 31.700 -0.024 0.000 0.778 203 E N -1.565 118.815 120.200 0.299 0.000 2.152 203 E HA -0.139 4.213 4.350 0.003 0.000 0.192 203 E C 1.111 177.898 176.600 0.313 0.000 0.983 203 E CA 1.038 57.632 56.400 0.323 0.000 0.818 203 E CB -0.636 29.272 29.700 0.348 0.000 0.758 203 E HN 0.401 nan 8.360 nan 0.000 0.467 204 Y N 0.028 120.484 120.300 0.260 0.000 2.468 204 Y HA 0.251 4.803 4.550 0.003 0.000 0.268 204 Y C 0.064 176.148 175.900 0.307 0.000 1.177 204 Y CA -0.407 57.887 58.100 0.323 0.000 1.265 204 Y CB -0.049 38.573 38.460 0.270 0.000 1.103 204 Y HN -0.098 nan 8.280 nan 0.000 0.522 205 L N 1.572 122.982 121.223 0.311 0.000 2.565 205 L HA 0.176 4.518 4.340 0.003 0.000 0.275 205 L C 0.905 177.655 176.870 -0.200 0.000 1.137 205 L CA -0.501 54.382 54.840 0.072 0.000 0.915 205 L CB -0.205 41.907 42.059 0.087 0.000 1.232 205 L HN 0.173 nan 8.230 nan 0.000 0.473 206 A N 7.053 129.590 122.820 -0.471 0.000 2.555 206 A HA 0.163 4.485 4.320 0.003 0.000 0.233 206 A C -1.251 175.786 177.584 -0.911 0.000 1.060 206 A CA -0.834 50.458 52.037 -1.241 0.000 0.759 206 A CB -0.179 18.345 19.000 -0.793 0.000 0.995 206 A HN 0.620 nan 8.150 nan 0.000 0.506 207 P HA -0.042 nan 4.420 nan 0.000 0.234 207 P C 0.498 177.556 177.300 -0.402 0.000 1.167 207 P CA 0.911 63.642 63.100 -0.615 0.000 0.763 207 P CB 0.239 31.604 31.700 -0.558 0.000 0.835 208 E N 0.480 120.446 120.200 -0.391 0.000 2.001 208 E HA -0.113 4.239 4.350 0.003 0.000 0.193 208 E C 2.174 178.659 176.600 -0.192 0.000 0.994 208 E CA 0.884 57.150 56.400 -0.225 0.000 0.815 208 E CB -1.015 28.596 29.700 -0.149 0.000 0.770 208 E HN 0.052 nan 8.360 nan 0.000 0.453 209 I N 1.171 121.576 120.570 -0.274 0.000 2.161 209 I HA -0.366 3.806 4.170 0.003 0.000 0.246 209 I C 2.390 178.382 176.117 -0.208 0.000 1.048 209 I CA 1.718 62.856 61.300 -0.271 0.000 1.314 209 I CB -1.322 36.405 38.000 -0.454 0.000 1.014 209 I HN 0.176 nan 8.210 nan 0.000 0.418 210 I N 0.150 120.560 120.570 -0.267 0.000 2.335 210 I HA -0.277 3.895 4.170 0.003 0.000 0.251 210 I C 2.271 178.252 176.117 -0.227 0.000 1.129 210 I CA 1.039 62.158 61.300 -0.301 0.000 1.402 210 I CB -0.326 37.476 38.000 -0.331 0.000 1.069 210 I HN 0.211 nan 8.210 nan 0.000 0.424 211 L N -0.695 120.431 121.223 -0.161 0.000 2.375 211 L HA 0.125 4.467 4.340 0.003 0.000 0.215 211 L C 1.092 177.933 176.870 -0.049 0.000 1.108 211 L CA 0.565 55.344 54.840 -0.102 0.000 0.830 211 L CB -1.193 40.818 42.059 -0.080 0.000 0.959 211 L HN 0.184 nan 8.230 nan 0.000 0.457 212 S N 0.929 116.610 115.700 -0.032 0.000 3.877 212 S HA -0.127 4.345 4.470 0.003 0.000 0.520 212 S C 0.487 175.154 174.600 0.111 0.000 0.778 212 S CA 0.416 58.652 58.200 0.061 0.000 1.362 212 S CB -1.004 62.242 63.200 0.077 0.000 0.850 212 S HN 0.662 nan 8.310 nan 0.000 0.695 213 K N 1.053 121.481 120.400 0.048 0.000 3.084 213 K HA 0.518 4.840 4.320 0.003 0.000 0.172 213 K C 0.421 176.901 176.600 -0.201 0.000 1.078 213 K CA -0.306 55.996 56.287 0.026 0.000 0.875 213 K CB 0.509 33.023 32.500 0.023 0.000 1.064 213 K HN 0.907 nan 8.250 nan 0.000 0.597 214 G N 2.746 111.165 108.800 -0.635 0.000 2.344 214 G HA2 -0.307 3.655 3.960 0.003 0.000 0.204 214 G HA3 -0.307 3.655 3.960 0.003 0.000 0.204 214 G C -0.137 174.345 174.900 -0.698 0.000 0.347 214 G CA 0.618 44.847 45.100 -1.451 0.000 1.000 214 G HN 0.690 nan 8.290 nan 0.000 0.408 215 Y N 1.212 121.204 120.300 -0.513 0.000 2.488 215 Y HA 0.736 5.288 4.550 0.004 0.000 0.385 215 Y C 0.692 176.430 175.900 -0.270 0.000 1.371 215 Y CA -0.846 57.069 58.100 -0.309 0.000 1.712 215 Y CB 0.738 39.065 38.460 -0.222 0.000 1.715 215 Y HN 0.941 nan 8.280 nan 0.000 0.607 216 N N -3.398 115.386 118.700 0.139 0.000 3.261 216 N HA 0.198 4.940 4.740 0.003 0.000 0.248 216 N C -0.530 175.062 175.510 0.136 0.000 1.498 216 N CA -1.075 51.999 53.050 0.040 0.000 0.884 216 N CB 1.172 39.638 38.487 -0.035 0.000 1.428 216 N HN 0.423 nan 8.380 nan 0.000 0.517 217 K N -0.311 120.134 120.400 0.075 0.000 2.184 217 K HA -0.324 3.998 4.320 0.003 0.000 0.210 217 K C 1.943 178.702 176.600 0.265 0.000 1.048 217 K CA 2.408 58.765 56.287 0.117 0.000 0.931 217 K CB -0.667 31.966 32.500 0.222 0.000 0.718 217 K HN 0.539 nan 8.250 nan 0.000 0.465 218 A N 1.321 124.320 122.820 0.299 0.000 1.958 218 A HA -0.217 4.105 4.320 0.003 0.000 0.221 218 A C 2.440 180.226 177.584 0.335 0.000 1.178 218 A CA 2.198 54.461 52.037 0.378 0.000 0.642 218 A CB -1.155 18.010 19.000 0.275 0.000 0.816 218 A HN 0.274 nan 8.150 nan 0.000 0.453 219 V N -2.146 117.891 119.914 0.205 0.000 2.490 219 V HA -0.239 3.883 4.120 0.003 0.000 0.250 219 V C 1.847 178.095 176.094 0.257 0.000 1.061 219 V CA 2.377 64.747 62.300 0.118 0.000 1.064 219 V CB -0.851 30.907 31.823 -0.108 0.000 0.670 219 V HN 0.400 nan 8.190 nan 0.000 0.461 220 D N 0.263 120.806 120.400 0.238 0.000 2.081 220 D HA -0.160 4.482 4.640 0.003 0.000 0.194 220 D C 1.869 178.415 176.300 0.410 0.000 0.986 220 D CA 2.178 56.328 54.000 0.250 0.000 0.837 220 D CB -0.501 40.351 40.800 0.087 0.000 0.985 220 D HN 0.687 nan 8.370 nan 0.000 0.448 221 W N 1.040 122.605 121.300 0.443 0.000 2.290 221 W HA -0.219 4.443 4.660 0.004 0.000 0.311 221 W C 2.472 179.193 176.519 0.336 0.000 1.238 221 W CA 0.383 57.930 57.345 0.337 0.000 1.255 221 W CB -0.587 29.023 29.460 0.251 0.000 1.145 221 W HN 0.215 nan 8.180 nan 0.000 0.506 222 W N 1.317 122.851 121.300 0.389 0.000 2.318 222 W HA -0.304 4.358 4.660 0.003 0.000 0.313 222 W C 2.070 178.743 176.519 0.256 0.000 1.221 222 W CA 2.668 60.170 57.345 0.261 0.000 1.266 222 W CB -0.953 28.613 29.460 0.178 0.000 1.150 222 W HN -0.064 nan 8.180 nan 0.000 0.496 223 A N 0.653 123.842 122.820 0.616 0.000 2.067 223 A HA -0.155 4.167 4.320 0.003 0.000 0.219 223 A C 1.882 179.702 177.584 0.393 0.000 1.158 223 A CA 1.458 53.820 52.037 0.541 0.000 0.661 223 A CB -0.975 18.397 19.000 0.620 0.000 0.801 223 A HN 0.314 nan 8.150 nan 0.000 0.452 224 L N 0.131 121.572 121.223 0.363 0.000 2.131 224 L HA -0.024 4.318 4.340 0.003 0.000 0.210 224 L C 2.222 179.182 176.870 0.150 0.000 1.092 224 L CA 2.089 57.084 54.840 0.258 0.000 0.759 224 L CB -1.146 41.096 42.059 0.305 0.000 0.903 224 L HN 0.284 nan 8.230 nan 0.000 0.435 225 G N -1.443 107.391 108.800 0.057 0.000 2.394 225 G HA2 -0.128 3.834 3.960 0.003 0.000 0.215 225 G HA3 -0.128 3.834 3.960 0.003 0.000 0.215 225 G C 1.520 176.372 174.900 -0.080 0.000 1.165 225 G CA 0.823 45.884 45.100 -0.064 0.000 0.784 225 G HN 0.295 nan 8.290 nan 0.000 0.535 226 V N 0.848 120.668 119.914 -0.157 0.000 2.407 226 V HA -0.138 3.984 4.120 0.003 0.000 0.248 226 V C 2.682 178.717 176.094 -0.099 0.000 1.055 226 V CA 1.478 63.632 62.300 -0.243 0.000 1.049 226 V CB -0.476 31.093 31.823 -0.424 0.000 0.662 226 V HN 0.317 nan 8.190 nan 0.000 0.455 227 L N 0.066 121.356 121.223 0.111 0.000 1.970 227 L HA -0.169 4.173 4.340 0.003 0.000 0.212 227 L C 2.190 179.159 176.870 0.165 0.000 1.071 227 L CA 2.028 57.022 54.840 0.257 0.000 0.751 227 L CB -0.623 41.607 42.059 0.284 0.000 0.889 227 L HN 0.205 nan 8.230 nan 0.000 0.432 228 I N -1.943 118.690 120.570 0.105 0.000 2.142 228 I HA -0.357 3.815 4.170 0.003 0.000 0.240 228 I C 2.393 178.522 176.117 0.019 0.000 1.078 228 I CA 1.705 63.025 61.300 0.033 0.000 1.343 228 I CB -0.564 37.384 38.000 -0.087 0.000 1.046 228 I HN 0.354 nan 8.210 nan 0.000 0.405 229 Y N 1.800 122.038 120.300 -0.104 0.000 2.040 229 Y HA -0.407 4.145 4.550 0.003 0.000 0.275 229 Y C 2.637 178.487 175.900 -0.083 0.000 1.171 229 Y CA 2.433 60.505 58.100 -0.047 0.000 1.123 229 Y CB -0.583 37.825 38.460 -0.086 0.000 0.963 229 Y HN 0.278 nan 8.280 nan 0.000 0.493 230 E N -0.438 119.930 120.200 0.278 0.000 2.077 230 E HA -0.256 4.096 4.350 0.003 0.000 0.193 230 E C 2.280 178.888 176.600 0.013 0.000 0.989 230 E CA 1.631 58.109 56.400 0.129 0.000 0.800 230 E CB -0.342 29.398 29.700 0.066 0.000 0.746 230 E HN 0.591 nan 8.360 nan 0.000 0.452 231 M N 0.168 119.802 119.600 0.056 0.000 2.144 231 M HA -0.188 4.294 4.480 0.003 0.000 0.260 231 M C 2.159 178.467 176.300 0.014 0.000 1.067 231 M CA 1.721 57.064 55.300 0.071 0.000 1.095 231 M CB -0.159 32.600 32.600 0.264 0.000 1.365 231 M HN 0.291 nan 8.290 nan 0.000 0.406 232 A N -1.409 121.384 122.820 -0.045 0.000 2.275 232 A HA 0.424 4.746 4.320 0.003 0.000 0.212 232 A C 1.735 179.279 177.584 -0.066 0.000 1.201 232 A CA 0.940 52.911 52.037 -0.109 0.000 0.843 232 A CB -0.162 18.606 19.000 -0.386 0.000 0.873 232 A HN 0.473 nan 8.150 nan 0.000 0.492 233 A N -2.647 120.099 122.820 -0.123 0.000 2.340 233 A HA 0.512 4.834 4.320 0.003 0.000 0.213 233 A C 1.634 179.121 177.584 -0.162 0.000 1.299 233 A CA 1.030 52.941 52.037 -0.211 0.000 0.994 233 A CB -0.236 18.328 19.000 -0.727 0.000 1.132 233 A HN 1.820 nan 8.150 nan 0.000 0.519 234 G N 0.381 109.108 108.800 -0.123 0.000 3.487 234 G HA2 -0.307 3.655 3.960 0.003 0.000 0.295 234 G HA3 -0.307 3.655 3.960 0.003 0.000 0.295 234 G C 0.383 175.265 174.900 -0.029 0.000 1.454 234 G CA 0.510 45.567 45.100 -0.072 0.000 1.039 234 G HN 1.682 nan 8.290 nan 0.000 0.624 235 Y N 2.232 122.478 120.300 -0.089 0.000 3.012 235 Y HA 0.425 4.978 4.550 0.003 0.000 0.348 235 Y C -2.012 173.883 175.900 -0.008 0.000 1.280 235 Y CA -0.804 57.195 58.100 -0.168 0.000 1.492 235 Y CB -0.869 37.471 38.460 -0.200 0.000 1.315 235 Y HN 0.546 nan 8.280 nan 0.000 0.651 236 P HA 0.294 nan 4.420 nan 0.000 0.289 236 P C -2.410 174.590 177.300 -0.501 0.000 1.293 236 P CA -2.390 60.566 63.100 -0.240 0.000 0.897 236 P CB 2.033 33.623 31.700 -0.184 0.000 1.166 237 P HA -0.115 nan 4.420 nan 0.000 0.213 237 P C -0.099 176.507 177.300 -1.158 0.000 1.170 237 P CA 1.676 63.788 63.100 -1.648 0.000 0.902 237 P CB -0.206 30.305 31.700 -1.982 0.000 0.789 238 F N 0.145 120.004 119.950 -0.152 0.000 2.427 238 F HA 0.543 5.072 4.527 0.003 0.000 0.346 238 F C 0.151 176.039 175.800 0.146 0.000 1.120 238 F CA -1.027 56.963 58.000 -0.016 0.000 1.033 238 F CB 0.673 39.678 39.000 0.007 0.000 1.126 238 F HN -0.112 nan 8.300 nan 0.000 0.462 239 F N 1.053 121.037 119.950 0.056 0.000 2.656 239 F HA 0.783 5.312 4.527 0.003 0.000 0.326 239 F C -1.260 174.547 175.800 0.011 0.000 1.109 239 F CA -1.106 56.913 58.000 0.030 0.000 1.086 239 F CB 0.178 39.188 39.000 0.017 0.000 1.324 239 F HN 0.733 nan 8.300 nan 0.000 0.511 240 A N 3.115 125.865 122.820 -0.117 0.000 2.548 240 A HA 0.553 4.875 4.320 0.003 0.000 0.282 240 A C -0.077 177.515 177.584 0.014 0.000 1.288 240 A CA 0.062 51.998 52.037 -0.169 0.000 0.748 240 A CB 0.945 19.860 19.000 -0.142 0.000 1.339 240 A HN 0.888 nan 8.150 nan 0.000 0.475 241 D N -0.963 119.430 120.400 -0.013 0.000 2.146 241 D HA 0.023 4.665 4.640 0.003 0.000 0.209 241 D C 0.281 176.585 176.300 0.006 0.000 0.973 241 D CA 0.977 54.991 54.000 0.023 0.000 0.860 241 D CB 0.377 41.182 40.800 0.007 0.000 1.015 241 D HN 0.470 nan 8.370 nan 0.000 0.465 242 Q N -0.124 119.662 119.800 -0.024 0.000 2.312 242 Q HA 0.209 4.551 4.340 0.003 0.000 0.263 242 Q C -1.792 174.146 176.000 -0.102 0.000 0.995 242 Q CA -2.037 53.743 55.803 -0.040 0.000 0.853 242 Q CB 2.572 31.298 28.738 -0.020 0.000 1.300 242 Q HN -0.070 nan 8.270 nan 0.000 0.448 243 P HA -0.321 nan 4.420 nan 0.000 0.221 243 P C 1.143 178.116 177.300 -0.546 0.000 1.160 243 P CA 1.567 64.423 63.100 -0.406 0.000 0.933 243 P CB 0.101 31.618 31.700 -0.305 0.000 0.793 244 I N -1.203 119.276 120.570 -0.153 0.000 2.185 244 I HA -0.370 3.803 4.170 0.003 0.000 0.246 244 I C 2.492 178.618 176.117 0.014 0.000 1.088 244 I CA 1.904 63.254 61.300 0.084 0.000 1.347 244 I CB -0.446 37.629 38.000 0.125 0.000 1.041 244 I HN 0.026 nan 8.210 nan 0.000 0.415 245 Q N 0.622 120.388 119.800 -0.056 0.000 1.975 245 Q HA -0.222 4.120 4.340 0.003 0.000 0.205 245 Q C 2.090 178.061 176.000 -0.049 0.000 0.990 245 Q CA 1.962 57.740 55.803 -0.041 0.000 0.845 245 Q CB -0.411 28.294 28.738 -0.055 0.000 0.913 245 Q HN 0.479 nan 8.270 nan 0.000 0.420 246 I N -0.148 120.350 120.570 -0.120 0.000 2.367 246 I HA -0.349 3.823 4.170 0.003 0.000 0.256 246 I C 1.660 177.770 176.117 -0.012 0.000 1.132 246 I CA 1.101 62.352 61.300 -0.082 0.000 1.397 246 I CB -0.413 37.498 38.000 -0.148 0.000 1.074 246 I HN 0.219 nan 8.210 nan 0.000 0.435 247 Y N 1.365 121.665 120.300 -0.000 0.000 2.084 247 Y HA -0.247 4.305 4.550 0.004 0.000 0.279 247 Y C 2.669 178.535 175.900 -0.058 0.000 1.119 247 Y CA 1.479 59.559 58.100 -0.034 0.000 1.101 247 Y CB -1.205 37.240 38.460 -0.026 0.000 0.989 247 Y HN 0.335 nan 8.280 nan 0.000 0.484 248 E N 0.236 120.515 120.200 0.132 0.000 2.130 248 E HA -0.270 4.082 4.350 0.003 0.000 0.196 248 E C 2.015 178.625 176.600 0.017 0.000 0.998 248 E CA 1.764 58.192 56.400 0.048 0.000 0.806 248 E CB -0.390 29.331 29.700 0.034 0.000 0.738 248 E HN 0.314 nan 8.360 nan 0.000 0.459 249 K N 0.850 121.267 120.400 0.028 0.000 2.015 249 K HA -0.170 4.152 4.320 0.003 0.000 0.216 249 K C 2.148 178.726 176.600 -0.037 0.000 1.052 249 K CA 2.138 58.451 56.287 0.044 0.000 0.937 249 K CB -0.216 32.345 32.500 0.101 0.000 0.719 249 K HN 0.163 nan 8.250 nan 0.000 0.446 250 I N 0.397 120.856 120.570 -0.186 0.000 2.151 250 I HA -0.308 3.864 4.170 0.003 0.000 0.243 250 I C 2.113 178.045 176.117 -0.308 0.000 1.080 250 I CA 1.374 62.356 61.300 -0.531 0.000 1.339 250 I CB -0.413 37.378 38.000 -0.347 0.000 1.039 250 I HN 0.051 nan 8.210 nan 0.000 0.409 251 V N 0.938 120.755 119.914 -0.162 0.000 2.427 251 V HA -0.229 3.893 4.120 0.003 0.000 0.248 251 V C 2.680 178.742 176.094 -0.053 0.000 1.051 251 V CA 1.949 64.180 62.300 -0.115 0.000 1.048 251 V CB -0.729 31.039 31.823 -0.091 0.000 0.666 251 V HN 0.588 nan 8.190 nan 0.000 0.456 252 S N 0.830 116.513 115.700 -0.028 0.000 2.368 252 S HA -0.047 4.425 4.470 0.003 0.000 0.225 252 S C 1.897 176.522 174.600 0.041 0.000 1.030 252 S CA 1.536 59.743 58.200 0.011 0.000 0.999 252 S CB -0.577 62.637 63.200 0.024 0.000 0.844 252 S HN 1.382 nan 8.310 nan 0.000 0.459 253 G N 1.246 110.079 108.800 0.055 0.000 2.148 253 G HA2 -0.266 3.696 3.960 0.003 0.000 0.254 253 G HA3 -0.266 3.696 3.960 0.003 0.000 0.254 253 G C -0.150 174.875 174.900 0.209 0.000 0.981 253 G CA 0.271 45.459 45.100 0.147 0.000 0.670 253 G HN 0.691 nan 8.290 nan 0.000 0.528 254 K N 0.724 121.222 120.400 0.164 0.000 2.336 254 K HA 0.428 4.750 4.320 0.003 0.000 0.290 254 K C 0.212 176.856 176.600 0.073 0.000 1.067 254 K CA -0.289 56.058 56.287 0.100 0.000 0.962 254 K CB 1.586 34.117 32.500 0.052 0.000 1.008 254 K HN 0.105 nan 8.250 nan 0.000 0.467 255 V N 3.698 123.594 119.914 -0.030 0.000 2.472 255 V HA 0.301 4.424 4.120 0.003 0.000 0.290 255 V C 0.247 176.078 176.094 -0.438 0.000 1.037 255 V CA -0.874 61.232 62.300 -0.323 0.000 0.908 255 V CB 1.361 32.905 31.823 -0.466 0.000 0.985 255 V HN 0.672 nan 8.190 nan 0.000 0.454 256 R N 3.174 123.381 120.500 -0.487 0.000 2.294 256 R HA 0.534 4.876 4.340 0.003 0.000 0.319 256 R C -1.436 174.504 176.300 -0.601 0.000 0.984 256 R CA -0.474 55.402 56.100 -0.374 0.000 0.861 256 R CB 0.780 30.980 30.300 -0.166 0.000 1.104 256 R HN 0.553 nan 8.270 nan 0.000 0.451 257 F N 5.503 125.313 119.950 -0.233 0.000 2.394 257 F HA 0.374 4.903 4.527 0.004 0.000 0.340 257 F C -1.444 174.016 175.800 -0.566 0.000 1.105 257 F CA -2.320 55.329 58.000 -0.585 0.000 1.124 257 F CB 0.857 39.479 39.000 -0.630 0.000 1.145 257 F HN 0.422 nan 8.300 nan 0.000 0.505 258 P HA 0.073 nan 4.420 nan 0.000 0.269 258 P C 0.466 177.632 177.300 -0.223 0.000 1.209 258 P CA -0.138 62.762 63.100 -0.333 0.000 0.776 258 P CB 0.752 32.273 31.700 -0.298 0.000 0.876 259 S N 1.760 117.462 115.700 0.003 0.000 2.387 259 S HA -0.280 4.192 4.470 0.003 0.000 0.230 259 S C 1.542 176.202 174.600 0.100 0.000 1.035 259 S CA 1.919 60.153 58.200 0.056 0.000 1.014 259 S CB -1.675 61.580 63.200 0.091 0.000 0.836 259 S HN 0.791 nan 8.310 nan 0.000 0.466 260 H N -0.603 118.531 119.070 0.107 0.000 2.563 260 H HA 0.336 4.894 4.556 0.004 0.000 0.272 260 H C -0.139 175.330 175.328 0.236 0.000 1.005 260 H CA -0.364 55.769 56.048 0.140 0.000 1.171 260 H CB -0.580 29.248 29.762 0.110 0.000 1.351 260 H HN 0.216 nan 8.280 nan 0.000 0.602 261 F N 2.971 122.696 119.950 -0.376 0.000 2.538 261 F HA 0.077 4.606 4.527 0.003 0.000 0.371 261 F C 1.122 176.825 175.800 -0.161 0.000 1.087 261 F CA -0.639 57.170 58.000 -0.317 0.000 1.250 261 F CB 0.444 39.244 39.000 -0.333 0.000 1.110 261 F HN 0.348 nan 8.300 nan 0.000 0.570 262 S N 1.811 117.516 115.700 0.008 0.000 2.589 262 S HA -0.026 4.446 4.470 0.003 0.000 0.256 262 S C 1.254 175.861 174.600 0.012 0.000 1.383 262 S CA -0.033 58.187 58.200 0.033 0.000 0.983 262 S CB 0.553 63.805 63.200 0.087 0.000 0.908 262 S HN 0.580 nan 8.310 nan 0.000 0.572 263 S N 0.279 115.990 115.700 0.018 0.000 2.425 263 S HA -0.006 4.466 4.470 0.003 0.000 0.225 263 S C 1.267 175.866 174.600 -0.002 0.000 1.024 263 S CA 0.632 58.825 58.200 -0.012 0.000 0.951 263 S CB -0.456 62.742 63.200 -0.003 0.000 0.796 263 S HN 0.747 nan 8.310 nan 0.000 0.498 264 D N 1.271 121.721 120.400 0.083 0.000 2.317 264 D HA 0.067 4.709 4.640 0.003 0.000 0.211 264 D C 1.774 178.105 176.300 0.053 0.000 0.966 264 D CA 0.185 54.303 54.000 0.197 0.000 0.876 264 D CB -0.057 40.926 40.800 0.304 0.000 0.927 264 D HN 0.277 nan 8.370 nan 0.000 0.519 265 L N 0.814 121.928 121.223 -0.182 0.000 1.988 265 L HA -0.169 4.173 4.340 0.003 0.000 0.207 265 L C 1.878 178.470 176.870 -0.464 0.000 1.071 265 L CA 1.393 55.848 54.840 -0.641 0.000 0.744 265 L CB -0.077 41.623 42.059 -0.599 0.000 0.893 265 L HN -0.075 nan 8.230 nan 0.000 0.433 266 K N -0.477 119.712 120.400 -0.351 0.000 2.360 266 K HA -0.215 4.108 4.320 0.003 0.000 0.201 266 K C 1.370 177.694 176.600 -0.460 0.000 1.046 266 K CA 1.391 57.278 56.287 -0.666 0.000 0.940 266 K CB -0.116 31.920 32.500 -0.775 0.000 0.748 266 K HN 0.343 nan 8.250 nan 0.000 0.465 267 D N 0.281 120.554 120.400 -0.211 0.000 2.146 267 D HA -0.081 4.561 4.640 0.003 0.000 0.209 267 D C 1.618 177.818 176.300 -0.166 0.000 0.973 267 D CA 0.319 54.303 54.000 -0.026 0.000 0.860 267 D CB 0.037 41.022 40.800 0.308 0.000 1.015 267 D HN -0.084 nan 8.370 nan 0.000 0.465 268 L N 0.637 121.571 121.223 -0.482 0.000 1.965 268 L HA -0.214 4.128 4.340 0.003 0.000 0.226 268 L C 2.021 178.669 176.870 -0.370 0.000 1.083 268 L CA 1.575 55.987 54.840 -0.712 0.000 0.790 268 L CB -1.309 40.329 42.059 -0.701 0.000 0.898 268 L HN 0.170 nan 8.230 nan 0.000 0.439 269 L N -0.079 120.968 121.223 -0.293 0.000 2.035 269 L HA -0.325 4.017 4.340 0.003 0.000 0.243 269 L C 2.720 179.543 176.870 -0.077 0.000 1.100 269 L CA 2.640 57.417 54.840 -0.104 0.000 0.835 269 L CB -1.458 40.697 42.059 0.160 0.000 0.927 269 L HN 0.479 nan 8.230 nan 0.000 0.442 270 R N -0.425 120.079 120.500 0.008 0.000 2.438 270 R HA -0.159 4.183 4.340 0.003 0.000 0.227 270 R C 1.656 177.881 176.300 -0.125 0.000 1.153 270 R CA 1.220 57.330 56.100 0.016 0.000 1.059 270 R CB -0.849 29.510 30.300 0.098 0.000 0.831 270 R HN 0.564 nan 8.270 nan 0.000 0.487 271 N N 0.600 119.132 118.700 -0.280 0.000 2.305 271 N HA 0.041 4.783 4.740 0.003 0.000 0.179 271 N C 1.671 176.949 175.510 -0.385 0.000 1.019 271 N CA 0.741 53.465 53.050 -0.543 0.000 0.869 271 N CB 0.139 37.914 38.487 -1.186 0.000 1.000 271 N HN 0.185 nan 8.380 nan 0.000 0.431 272 L N 0.882 121.963 121.223 -0.237 0.000 1.973 272 L HA -0.072 4.270 4.340 0.003 0.000 0.208 272 L C 0.963 177.785 176.870 -0.080 0.000 1.073 272 L CA 0.735 55.536 54.840 -0.065 0.000 0.746 272 L CB -0.636 41.404 42.059 -0.031 0.000 0.891 272 L HN 0.019 nan 8.230 nan 0.000 0.433 273 L N 1.248 122.299 121.223 -0.286 0.000 3.499 273 L HA -0.043 4.299 4.340 0.003 0.000 0.265 273 L C 0.394 177.213 176.870 -0.086 0.000 1.324 273 L CA 0.723 55.207 54.840 -0.593 0.000 1.067 273 L CB -1.426 40.355 42.059 -0.463 0.000 1.487 273 L HN 0.190 nan 8.230 nan 0.000 0.415 274 Q N -0.123 119.787 119.800 0.183 0.000 2.390 274 Q HA 0.103 4.445 4.340 0.003 0.000 0.249 274 Q C 1.004 177.270 176.000 0.443 0.000 0.996 274 Q CA -0.042 55.915 55.803 0.257 0.000 0.899 274 Q CB 1.650 30.453 28.738 0.110 0.000 1.216 274 Q HN 0.182 nan 8.270 nan 0.000 0.465 275 V N 2.668 122.807 119.914 0.375 0.000 3.284 275 V HA -0.044 4.078 4.120 0.003 0.000 0.273 275 V C -0.066 176.073 176.094 0.075 0.000 1.178 275 V CA 1.357 63.768 62.300 0.185 0.000 1.177 275 V CB -0.069 31.824 31.823 0.117 0.000 0.793 275 V HN 0.571 nan 8.190 nan 0.000 0.536 276 D N -0.256 120.210 120.400 0.111 0.000 2.549 276 D HA 0.211 4.853 4.640 0.003 0.000 0.251 276 D C 1.064 177.420 176.300 0.094 0.000 1.153 276 D CA -0.442 53.601 54.000 0.072 0.000 0.861 276 D CB 1.716 42.550 40.800 0.058 0.000 1.207 276 D HN 0.306 nan 8.370 nan 0.000 0.543 277 L N 2.110 123.379 121.223 0.077 0.000 2.093 277 L HA 0.023 4.365 4.340 0.003 0.000 0.208 277 L C 1.437 178.366 176.870 0.098 0.000 1.085 277 L CA 1.150 56.051 54.840 0.103 0.000 0.755 277 L CB -1.200 40.910 42.059 0.086 0.000 0.904 277 L HN 0.330 nan 8.230 nan 0.000 0.435 278 T N -0.645 113.953 114.554 0.073 0.000 3.667 278 T HA 0.241 4.593 4.350 0.003 0.000 0.240 278 T C 0.344 175.086 174.700 0.070 0.000 0.919 278 T CA -0.205 61.935 62.100 0.067 0.000 0.928 278 T CB -0.727 68.171 68.868 0.049 0.000 1.151 278 T HN 0.772 nan 8.240 nan 0.000 0.644 279 K N -0.090 120.360 120.400 0.084 0.000 2.895 279 K HA 0.080 4.402 4.320 0.003 0.000 0.161 279 K C -0.766 175.870 176.600 0.061 0.000 1.587 279 K CA -0.582 55.749 56.287 0.074 0.000 0.644 279 K CB -0.593 31.940 32.500 0.054 0.000 1.239 279 K HN 0.329 nan 8.250 nan 0.000 0.381 280 R N 1.572 122.131 120.500 0.099 0.000 2.510 280 R HA 0.350 4.692 4.340 0.003 0.000 0.294 280 R C -0.979 175.419 176.300 0.163 0.000 1.056 280 R CA -0.568 55.586 56.100 0.089 0.000 0.918 280 R CB 0.743 31.152 30.300 0.181 0.000 1.187 280 R HN -0.026 nan 8.270 nan 0.000 0.437 281 F N 2.543 122.486 119.950 -0.011 0.000 2.637 281 F HA 0.115 4.644 4.527 0.003 0.000 0.372 281 F C 1.811 177.447 175.800 -0.273 0.000 1.107 281 F CA 1.902 59.819 58.000 -0.139 0.000 1.325 281 F CB 0.333 39.230 39.000 -0.172 0.000 1.016 281 F HN 0.932 nan 8.300 nan 0.000 0.593 282 G N 1.763 110.391 108.800 -0.286 0.000 2.317 282 G HA2 -0.342 3.620 3.960 0.003 0.000 0.227 282 G HA3 -0.342 3.620 3.960 0.003 0.000 0.227 282 G C 1.154 176.065 174.900 0.019 0.000 1.042 282 G CA 0.335 44.980 45.100 -0.759 0.000 0.623 282 G HN 0.585 nan 8.290 nan 0.000 0.509 283 N N -0.232 118.545 118.700 0.129 0.000 2.322 283 N HA 0.285 5.027 4.740 0.003 0.000 0.181 283 N C 0.749 176.326 175.510 0.113 0.000 1.088 283 N CA -0.008 53.146 53.050 0.173 0.000 0.885 283 N CB 0.002 38.604 38.487 0.193 0.000 1.013 283 N HN 0.356 nan 8.380 nan 0.000 0.472 284 L N 1.347 122.627 121.223 0.094 0.000 2.472 284 L HA 0.133 4.475 4.340 0.003 0.000 0.260 284 L C 1.643 178.535 176.870 0.036 0.000 1.209 284 L CA 0.179 55.066 54.840 0.079 0.000 0.817 284 L CB 0.444 42.572 42.059 0.114 0.000 1.106 284 L HN -0.129 nan 8.230 nan 0.000 0.479 285 K N 0.825 121.244 120.400 0.031 0.000 2.211 285 K HA -0.164 4.158 4.320 0.003 0.000 0.204 285 K C 1.319 177.912 176.600 -0.012 0.000 1.047 285 K CA 1.098 57.394 56.287 0.015 0.000 0.935 285 K CB -0.397 32.114 32.500 0.018 0.000 0.728 285 K HN 0.493 nan 8.250 nan 0.000 0.452 286 N N 0.341 119.019 118.700 -0.036 0.000 2.467 286 N HA -0.043 4.699 4.740 0.003 0.000 0.184 286 N C 0.787 176.231 175.510 -0.110 0.000 1.106 286 N CA 0.884 53.888 53.050 -0.077 0.000 0.892 286 N CB 0.238 38.662 38.487 -0.105 0.000 0.969 286 N HN 0.252 nan 8.380 nan 0.000 0.454 287 G N -0.103 108.643 108.800 -0.090 0.000 2.583 287 G HA2 -0.363 3.599 3.960 0.003 0.000 0.292 287 G HA3 -0.363 3.599 3.960 0.003 0.000 0.292 287 G C 0.941 175.689 174.900 -0.253 0.000 1.203 287 G CA 0.754 45.790 45.100 -0.107 0.000 0.987 287 G HN 0.314 nan 8.290 nan 0.000 0.554 288 V N 1.603 121.356 119.914 -0.269 0.000 2.759 288 V HA -0.099 4.023 4.120 0.003 0.000 0.256 288 V C 2.450 178.288 176.094 -0.426 0.000 1.080 288 V CA 2.278 64.318 62.300 -0.434 0.000 1.101 288 V CB -0.616 31.031 31.823 -0.293 0.000 0.698 288 V HN 0.626 nan 8.190 nan 0.000 0.477 289 N N 0.706 119.213 118.700 -0.322 0.000 2.381 289 N HA -0.150 4.592 4.740 0.003 0.000 0.182 289 N C 1.341 176.643 175.510 -0.347 0.000 1.025 289 N CA 1.353 54.222 53.050 -0.302 0.000 0.888 289 N CB -0.170 38.191 38.487 -0.210 0.000 0.965 289 N HN 0.524 nan 8.380 nan 0.000 0.438 290 D N 1.278 121.405 120.400 -0.455 0.000 2.097 290 D HA -0.065 4.577 4.640 0.003 0.000 0.195 290 D C 2.089 177.884 176.300 -0.841 0.000 0.989 290 D CA 0.764 54.309 54.000 -0.758 0.000 0.827 290 D CB -0.020 40.178 40.800 -1.003 0.000 0.966 290 D HN 0.287 nan 8.370 nan 0.000 0.456 291 I N 0.665 120.870 120.570 -0.608 0.000 2.206 291 I HA -0.157 4.015 4.170 0.003 0.000 0.239 291 I C 2.372 178.405 176.117 -0.140 0.000 1.078 291 I CA 0.673 61.821 61.300 -0.252 0.000 1.367 291 I CB -0.137 37.682 38.000 -0.302 0.000 1.078 291 I HN -0.176 nan 8.210 nan 0.000 0.413 292 K N 0.612 120.762 120.400 -0.417 0.000 2.304 292 K HA -0.230 4.092 4.320 0.003 0.000 0.204 292 K C 1.319 177.848 176.600 -0.118 0.000 1.044 292 K CA 1.509 57.440 56.287 -0.594 0.000 0.932 292 K CB -0.051 31.999 32.500 -0.749 0.000 0.735 292 K HN 0.311 nan 8.250 nan 0.000 0.468 293 N N -0.780 117.898 118.700 -0.038 0.000 2.250 293 N HA -0.077 4.665 4.740 0.003 0.000 0.190 293 N C -0.172 175.452 175.510 0.190 0.000 1.116 293 N CA 0.045 53.139 53.050 0.072 0.000 0.881 293 N CB 0.173 38.630 38.487 -0.051 0.000 1.006 293 N HN 0.230 nan 8.380 nan 0.000 0.491 294 H N 2.409 121.579 119.070 0.167 0.000 3.001 294 H HA -0.015 4.543 4.556 0.004 0.000 0.334 294 H C 0.681 176.208 175.328 0.331 0.000 1.034 294 H CA 0.637 56.838 56.048 0.255 0.000 1.420 294 H CB 1.111 31.078 29.762 0.343 0.000 1.405 294 H HN -0.158 nan 8.280 nan 0.000 0.593 295 K N 4.103 124.419 120.400 -0.141 0.000 2.071 295 K HA -0.278 4.044 4.320 0.003 0.000 0.217 295 K C 1.875 178.608 176.600 0.223 0.000 1.054 295 K CA 2.010 58.300 56.287 0.006 0.000 0.937 295 K CB -0.842 31.585 32.500 -0.121 0.000 0.719 295 K HN 0.686 nan 8.250 nan 0.000 0.454 296 W N 0.229 121.648 121.300 0.199 0.000 2.279 296 W HA -0.217 4.445 4.660 0.003 0.000 0.298 296 W C 1.009 177.402 176.519 -0.210 0.000 1.228 296 W CA 1.608 58.943 57.345 -0.017 0.000 1.230 296 W CB -0.341 29.073 29.460 -0.077 0.000 1.138 296 W HN 0.061 nan 8.180 nan 0.000 0.532 297 F N -0.224 119.869 119.950 0.239 0.000 2.663 297 F HA 0.280 4.809 4.527 0.003 0.000 0.299 297 F C 1.977 177.759 175.800 -0.030 0.000 1.143 297 F CA 0.205 58.243 58.000 0.064 0.000 1.387 297 F CB -1.102 38.141 39.000 0.405 0.000 1.019 297 F HN -0.080 nan 8.300 nan 0.000 0.523 298 A N 0.417 123.266 122.820 0.048 0.000 1.842 298 A HA -0.308 4.014 4.320 0.003 0.000 0.217 298 A C 2.526 180.080 177.584 -0.050 0.000 1.206 298 A CA 2.858 54.901 52.037 0.009 0.000 0.630 298 A CB -1.385 17.589 19.000 -0.043 0.000 0.839 298 A HN 0.408 nan 8.150 nan 0.000 0.447 299 T N -0.779 113.693 114.554 -0.138 0.000 2.746 299 T HA -0.102 4.250 4.350 0.003 0.000 0.267 299 T C 1.206 175.801 174.700 -0.176 0.000 1.039 299 T CA 1.886 63.894 62.100 -0.155 0.000 1.142 299 T CB -1.843 66.902 68.868 -0.206 0.000 0.866 299 T HN 0.957 nan 8.240 nan 0.000 0.444 300 T N 1.731 116.136 114.554 -0.248 0.000 2.866 300 T HA 0.112 4.464 4.350 0.003 0.000 0.293 300 T C -0.283 174.172 174.700 -0.407 0.000 1.005 300 T CA -0.329 61.546 62.100 -0.375 0.000 1.162 300 T CB 0.239 68.758 68.868 -0.581 0.000 0.968 300 T HN 0.398 nan 8.240 nan 0.000 0.530 301 D N 3.066 123.311 120.400 -0.259 0.000 2.380 301 D HA 0.174 4.816 4.640 0.003 0.000 0.230 301 D C 0.284 176.535 176.300 -0.081 0.000 1.154 301 D CA -1.073 52.853 54.000 -0.123 0.000 0.859 301 D CB 0.123 40.911 40.800 -0.019 0.000 1.045 301 D HN 0.767 nan 8.370 nan 0.000 0.495 302 W N 3.364 124.699 121.300 0.057 0.000 2.436 302 W HA -0.089 4.573 4.660 0.003 0.000 0.261 302 W C 1.637 178.218 176.519 0.103 0.000 1.222 302 W CA -0.026 57.356 57.345 0.061 0.000 1.191 302 W CB -0.101 29.358 29.460 -0.002 0.000 1.132 302 W HN 0.479 nan 8.180 nan 0.000 0.596 303 I N -0.967 119.748 120.570 0.241 0.000 2.685 303 I HA -0.047 4.125 4.170 0.003 0.000 0.251 303 I C 2.594 178.863 176.117 0.254 0.000 1.102 303 I CA 0.882 62.307 61.300 0.208 0.000 1.442 303 I CB -1.395 36.663 38.000 0.095 0.000 1.194 303 I HN -0.118 nan 8.210 nan 0.000 0.448 304 A N 1.877 124.804 122.820 0.178 0.000 1.884 304 A HA -0.271 4.051 4.320 0.003 0.000 0.219 304 A C 2.216 179.955 177.584 0.260 0.000 1.197 304 A CA 2.030 54.173 52.037 0.178 0.000 0.637 304 A CB -0.997 18.081 19.000 0.129 0.000 0.827 304 A HN 0.287 nan 8.150 nan 0.000 0.450 305 I N -1.956 118.788 120.570 0.290 0.000 2.065 305 I HA -0.333 3.839 4.170 0.003 0.000 0.236 305 I C 2.284 178.678 176.117 0.461 0.000 1.028 305 I CA 2.349 63.880 61.300 0.386 0.000 1.299 305 I CB -0.886 37.245 38.000 0.218 0.000 1.015 305 I HN 0.551 nan 8.210 nan 0.000 0.396 306 Y N 1.142 121.659 120.300 0.362 0.000 2.002 306 Y HA -0.401 4.151 4.550 0.004 0.000 0.268 306 Y C 2.569 178.519 175.900 0.082 0.000 1.177 306 Y CA 2.346 60.625 58.100 0.298 0.000 1.111 306 Y CB -0.693 37.856 38.460 0.149 0.000 0.952 306 Y HN 0.253 nan 8.280 nan 0.000 0.491 307 Q N 0.824 120.797 119.800 0.287 0.000 2.561 307 Q HA -0.150 4.192 4.340 0.003 0.000 0.217 307 Q C -0.100 175.869 176.000 -0.052 0.000 0.980 307 Q CA 0.956 56.827 55.803 0.112 0.000 0.927 307 Q CB -0.326 28.517 28.738 0.175 0.000 0.980 307 Q HN 0.547 nan 8.270 nan 0.000 0.525 308 R N -0.579 119.868 120.500 -0.088 0.000 3.225 308 R HA -0.214 4.128 4.340 0.003 0.000 0.245 308 R C -0.114 176.152 176.300 -0.058 0.000 0.928 308 R CA 0.626 56.522 56.100 -0.340 0.000 0.632 308 R CB -1.245 28.575 30.300 -0.801 0.000 1.038 308 R HN 0.013 nan 8.270 nan 0.000 0.461 309 K N 0.095 120.568 120.400 0.122 0.000 2.354 309 K HA 0.183 4.505 4.320 0.003 0.000 0.194 309 K C 0.685 177.394 176.600 0.181 0.000 1.038 309 K CA 0.255 56.616 56.287 0.123 0.000 1.052 309 K CB 0.758 33.314 32.500 0.093 0.000 0.861 309 K HN 0.168 nan 8.250 nan 0.000 0.535 310 V N 3.949 124.053 119.914 0.317 0.000 2.775 310 V HA -0.001 4.121 4.120 0.003 0.000 0.299 310 V C 0.575 176.799 176.094 0.216 0.000 1.062 310 V CA -0.567 61.891 62.300 0.264 0.000 1.063 310 V CB 1.107 33.113 31.823 0.305 0.000 0.994 310 V HN 0.282 nan 8.190 nan 0.000 0.483 311 E N 3.912 124.115 120.200 0.005 0.000 2.259 311 E HA 0.528 4.880 4.350 0.003 0.000 0.281 311 E C -0.219 176.146 176.600 -0.392 0.000 1.037 311 E CA -0.559 55.776 56.400 -0.109 0.000 0.854 311 E CB 1.265 30.896 29.700 -0.115 0.000 1.051 311 E HN 0.665 nan 8.360 nan 0.000 0.409 312 A N 5.050 127.605 122.820 -0.441 0.000 2.440 312 A HA 0.228 4.550 4.320 0.003 0.000 0.251 312 A C -1.218 175.995 177.584 -0.619 0.000 1.089 312 A CA -1.230 50.316 52.037 -0.819 0.000 0.779 312 A CB 0.087 18.828 19.000 -0.431 0.000 1.022 312 A HN 0.702 nan 8.150 nan 0.000 0.492 313 P HA -0.017 nan 4.420 nan 0.000 0.217 313 P C 0.019 177.055 177.300 -0.440 0.000 1.151 313 P CA 1.105 63.813 63.100 -0.653 0.000 0.828 313 P CB 0.114 31.268 31.700 -0.910 0.000 0.788 314 F N -0.787 118.934 119.950 -0.382 0.000 2.611 314 F HA 0.640 5.169 4.527 0.003 0.000 0.324 314 F C -0.564 175.187 175.800 -0.081 0.000 1.061 314 F CA -1.478 56.429 58.000 -0.154 0.000 0.954 314 F CB 1.505 40.589 39.000 0.140 0.000 1.301 314 F HN -0.344 nan 8.300 nan 0.000 0.482 315 I N 2.814 122.533 120.570 -1.419 0.000 3.149 315 I HA 0.476 4.648 4.170 0.003 0.000 0.310 315 I C -2.939 172.523 176.117 -1.091 0.000 1.343 315 I CA -2.105 58.696 61.300 -0.831 0.000 0.955 315 I CB 3.040 40.765 38.000 -0.458 0.000 1.309 315 I HN 0.352 nan 8.210 nan 0.000 0.478 316 P HA 0.465 nan 4.420 nan 0.000 0.324 316 P C -1.837 174.748 177.300 -1.192 0.000 1.409 316 P CA -0.855 61.891 63.100 -0.589 0.000 1.240 316 P CB 2.366 33.975 31.700 -0.152 0.000 1.872 317 K N 1.560 121.468 120.400 -0.819 0.000 2.253 317 K HA 0.524 4.846 4.320 0.003 0.000 0.277 317 K C -1.235 174.960 176.600 -0.675 0.000 1.053 317 K CA -0.270 55.521 56.287 -0.826 0.000 0.892 317 K CB -0.370 31.912 32.500 -0.364 0.000 1.102 317 K HN 0.243 nan 8.250 nan 0.000 0.469 318 F N 3.930 123.892 119.950 0.020 0.000 2.361 318 F HA 0.384 4.913 4.527 0.003 0.000 0.364 318 F C 1.348 177.170 175.800 0.036 0.000 1.120 318 F CA -0.990 57.034 58.000 0.041 0.000 1.102 318 F CB 1.285 40.306 39.000 0.035 0.000 1.183 318 F HN 0.517 nan 8.300 nan 0.000 0.476 319 K N 1.869 122.360 120.400 0.151 0.000 2.152 319 K HA 0.124 4.446 4.320 0.003 0.000 0.206 319 K C 0.772 177.446 176.600 0.124 0.000 1.048 319 K CA 1.163 57.514 56.287 0.108 0.000 0.933 319 K CB -0.031 32.520 32.500 0.085 0.000 0.721 319 K HN 1.013 nan 8.250 nan 0.000 0.447 320 G N -0.229 108.662 108.800 0.151 0.000 2.488 320 G HA2 0.230 4.192 3.960 0.003 0.000 0.301 320 G HA3 0.230 4.192 3.960 0.003 0.000 0.301 320 G C -3.019 171.932 174.900 0.086 0.000 1.339 320 G CA -1.065 44.102 45.100 0.111 0.000 0.803 320 G HN -0.145 nan 8.290 nan 0.000 0.482 321 P HA 0.351 nan 4.420 nan 0.000 0.261 321 P C 0.700 177.843 177.300 -0.261 0.000 1.203 321 P CA 1.605 64.659 63.100 -0.077 0.000 0.767 321 P CB 0.592 32.276 31.700 -0.026 0.000 0.785 322 G N 2.299 110.951 108.800 -0.247 0.000 2.368 322 G HA2 -0.208 3.754 3.960 0.003 0.000 0.290 322 G HA3 -0.208 3.754 3.960 0.003 0.000 0.290 322 G C -0.456 174.480 174.900 0.060 0.000 1.098 322 G CA -0.346 44.600 45.100 -0.256 0.000 1.073 322 G HN 0.647 nan 8.290 nan 0.000 0.511 323 D N 0.380 120.931 120.400 0.252 0.000 2.359 323 D HA 0.528 5.170 4.640 0.003 0.000 0.230 323 D C 1.511 178.056 176.300 0.407 0.000 1.118 323 D CA 0.264 54.423 54.000 0.266 0.000 0.844 323 D CB 0.710 41.657 40.800 0.245 0.000 1.059 323 D HN 0.293 nan 8.370 nan 0.000 0.493 324 T N -0.010 114.750 114.554 0.343 0.000 3.273 324 T HA 0.076 4.428 4.350 0.003 0.000 0.254 324 T C 1.396 176.355 174.700 0.430 0.000 1.002 324 T CA 0.140 62.507 62.100 0.445 0.000 0.913 324 T CB -0.303 68.703 68.868 0.229 0.000 1.056 324 T HN 0.195 nan 8.240 nan 0.000 0.576 325 S N 2.534 118.431 115.700 0.329 0.000 2.368 325 S HA -0.136 4.336 4.470 0.003 0.000 0.224 325 S C 1.781 176.489 174.600 0.179 0.000 1.029 325 S CA 0.509 58.835 58.200 0.211 0.000 0.988 325 S CB -0.649 62.639 63.200 0.147 0.000 0.838 325 S HN 0.585 nan 8.310 nan 0.000 0.462 326 N N 1.278 120.083 118.700 0.175 0.000 2.635 326 N HA 0.110 4.852 4.740 0.003 0.000 0.191 326 N C -0.618 174.705 175.510 -0.312 0.000 1.155 326 N CA 0.634 53.643 53.050 -0.069 0.000 0.927 326 N CB -0.259 38.168 38.487 -0.100 0.000 0.976 326 N HN 0.428 nan 8.380 nan 0.000 0.448 327 F N 0.147 120.172 119.950 0.124 0.000 2.594 327 F HA 0.327 4.856 4.527 0.003 0.000 0.335 327 F C 0.985 176.829 175.800 0.073 0.000 1.058 327 F CA -1.141 56.939 58.000 0.134 0.000 0.981 327 F CB 0.884 40.011 39.000 0.212 0.000 1.289 327 F HN -0.271 nan 8.300 nan 0.000 0.490 328 D N 0.043 120.602 120.400 0.267 0.000 2.411 328 D HA 0.149 4.791 4.640 0.003 0.000 0.251 328 D C -1.101 175.129 176.300 -0.117 0.000 1.201 328 D CA 0.182 54.149 54.000 -0.055 0.000 0.996 328 D CB 0.749 41.336 40.800 -0.355 0.000 1.101 328 D HN 0.373 nan 8.370 nan 0.000 0.504 329 D N 0.829 121.030 120.400 -0.331 0.000 2.461 329 D HA 0.209 4.851 4.640 0.003 0.000 0.240 329 D C -0.577 175.562 176.300 -0.269 0.000 1.094 329 D CA -0.223 53.676 54.000 -0.167 0.000 0.868 329 D CB 0.449 41.206 40.800 -0.073 0.000 1.062 329 D HN 0.213 nan 8.370 nan 0.000 0.530 330 Y N -0.213 120.119 120.300 0.053 0.000 2.568 330 Y HA 0.270 4.822 4.550 0.004 0.000 0.327 330 Y C 1.094 177.014 175.900 0.032 0.000 1.163 330 Y CA -1.140 56.984 58.100 0.039 0.000 1.219 330 Y CB 0.922 39.403 38.460 0.035 0.000 1.308 330 Y HN 0.133 nan 8.280 nan 0.000 0.503 331 E N 1.634 121.960 120.200 0.210 0.000 2.360 331 E HA 0.047 4.399 4.350 0.003 0.000 0.269 331 E C -0.831 175.830 176.600 0.102 0.000 1.022 331 E CA -0.350 56.122 56.400 0.119 0.000 0.887 331 E CB 0.614 30.367 29.700 0.089 0.000 0.990 331 E HN 0.524 nan 8.360 nan 0.000 0.426 332 E N 3.210 123.454 120.200 0.074 0.000 2.313 332 E HA 0.246 4.598 4.350 0.003 0.000 0.272 332 E C -0.367 176.257 176.600 0.040 0.000 1.038 332 E CA -0.051 56.383 56.400 0.056 0.000 0.863 332 E CB 1.450 31.180 29.700 0.050 0.000 1.060 332 E HN 0.508 nan 8.360 nan 0.000 0.402 333 E N 0.706 120.924 120.200 0.031 0.000 2.450 333 E HA 0.334 4.686 4.350 0.003 0.000 0.272 333 E C -0.786 175.828 176.600 0.023 0.000 0.967 333 E CA -0.735 55.679 56.400 0.023 0.000 0.818 333 E CB 1.918 31.628 29.700 0.017 0.000 1.401 333 E HN 0.322 nan 8.360 nan 0.000 0.450 334 E N 0.288 120.500 120.200 0.020 0.000 2.250 334 E HA 0.292 4.644 4.350 0.003 0.000 0.265 334 E C -0.729 175.888 176.600 0.028 0.000 1.033 334 E CA -0.572 55.843 56.400 0.024 0.000 0.888 334 E CB 0.871 30.583 29.700 0.020 0.000 1.151 334 E HN 0.205 nan 8.360 nan 0.000 0.412 335 I N 2.387 122.982 120.570 0.042 0.000 2.373 335 I HA 0.247 4.419 4.170 0.003 0.000 0.287 335 I C -0.163 175.991 176.117 0.062 0.000 1.124 335 I CA -0.337 61.003 61.300 0.066 0.000 1.273 335 I CB -0.171 37.895 38.000 0.109 0.000 1.578 335 I HN 0.216 nan 8.210 nan 0.000 0.572 336 R N 1.606 122.127 120.500 0.035 0.000 2.678 336 R HA 0.374 4.716 4.340 0.003 0.000 0.264 336 R C -0.123 176.197 176.300 0.034 0.000 0.995 336 R CA 0.521 56.636 56.100 0.024 0.000 1.098 336 R CB 0.383 30.687 30.300 0.008 0.000 0.949 336 R HN 0.347 nan 8.270 nan 0.000 0.422 340 N N 2.998 121.701 118.700 0.004 0.000 2.269 340 N HA 0.207 4.949 4.740 0.003 0.000 0.304 340 N C -0.718 174.796 175.510 0.007 0.000 1.072 340 N CA -0.267 52.787 53.050 0.006 0.000 0.802 340 N CB 2.740 41.231 38.487 0.006 0.000 1.348 340 N HN 0.196 nan 8.380 nan 0.000 0.484 341 E N 2.266 122.472 120.200 0.010 0.000 2.175 341 E HA -0.119 4.233 4.350 0.003 0.000 0.247 341 E C -0.101 176.507 176.600 0.013 0.000 1.259 341 E CA 0.276 56.683 56.400 0.012 0.000 0.969 341 E CB 0.061 29.774 29.700 0.021 0.000 1.051 341 E HN 0.285 nan 8.360 nan 0.000 0.448 342 K N 3.474 123.875 120.400 0.002 0.000 2.350 342 K HA 0.002 4.324 4.320 0.003 0.000 0.279 342 K C 0.051 176.658 176.600 0.012 0.000 1.027 342 K CA -0.216 56.073 56.287 0.004 0.000 0.969 342 K CB 0.525 33.019 32.500 -0.010 0.000 0.954 342 K HN 0.701 nan 8.250 nan 0.000 0.474 343 C N 3.225 122.556 119.300 0.052 0.000 4.184 343 C HA -0.137 4.326 4.460 0.003 0.000 0.295 343 C C 1.472 176.585 174.990 0.204 0.000 1.477 343 C CA 0.788 59.884 59.018 0.131 0.000 2.037 343 C CB -2.232 25.620 27.740 0.188 0.000 1.282 343 C HN 1.045 nan 8.230 nan 0.000 0.783 344 G N -0.474 108.402 108.800 0.126 0.000 2.990 344 G HA2 -0.052 3.910 3.960 0.003 0.000 0.206 344 G HA3 -0.052 3.910 3.960 0.003 0.000 0.206 344 G C 1.447 176.435 174.900 0.147 0.000 1.169 344 G CA 0.646 45.832 45.100 0.142 0.000 0.819 344 G HN 0.652 nan 8.290 nan 0.000 0.517 345 K N 0.540 121.020 120.400 0.133 0.000 2.017 345 K HA 0.004 4.326 4.320 0.003 0.000 0.207 345 K C 2.202 178.809 176.600 0.011 0.000 1.035 345 K CA 0.860 57.183 56.287 0.060 0.000 0.947 345 K CB -0.023 32.493 32.500 0.027 0.000 0.749 345 K HN 0.147 nan 8.250 nan 0.000 0.443 346 E N -0.045 120.107 120.200 -0.079 0.000 2.401 346 E HA -0.113 4.239 4.350 0.003 0.000 0.199 346 E C 0.366 176.662 176.600 -0.507 0.000 1.023 346 E CA 0.805 56.993 56.400 -0.354 0.000 0.859 346 E CB -0.148 29.218 29.700 -0.558 0.000 0.780 346 E HN 0.204 nan 8.360 nan 0.000 0.523 347 F N -0.314 119.649 119.950 0.023 0.000 2.928 347 F HA 0.200 4.729 4.527 0.004 0.000 0.337 347 F C 1.648 177.495 175.800 0.079 0.000 1.259 347 F CA -0.251 57.784 58.000 0.058 0.000 1.267 347 F CB 0.045 39.067 39.000 0.037 0.000 0.986 347 F HN -0.071 nan 8.300 nan 0.000 0.507 348 T N -2.852 111.791 114.554 0.148 0.000 2.951 348 T HA -0.180 4.172 4.350 0.003 0.000 0.268 348 T C 1.763 176.527 174.700 0.106 0.000 1.073 348 T CA 1.658 63.826 62.100 0.114 0.000 1.134 348 T CB -0.100 68.799 68.868 0.052 0.000 0.884 348 T HN 0.478 nan 8.240 nan 0.000 0.479 349 E N -0.519 119.734 120.200 0.089 0.000 2.107 349 E HA -0.031 4.321 4.350 0.003 0.000 0.191 349 E C 0.714 177.343 176.600 0.049 0.000 0.982 349 E CA 0.015 56.433 56.400 0.029 0.000 0.809 349 E CB -0.249 29.432 29.700 -0.031 0.000 0.756 349 E HN 0.544 nan 8.360 nan 0.000 0.459 350 F N 0.000 119.987 119.950 0.062 0.000 2.286 350 F HA 0.000 4.529 4.527 0.004 0.000 0.279 350 F CA 0.000 58.038 58.000 0.064 0.000 1.383 350 F CB 0.000 39.067 39.000 0.112 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574