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 3h6k_1_B DATA FIRST_RESID 22 DATA SEQUENCE PLNEEFRPEM LQGKKVIVTG ASKGIGREMA YHLAKMGAHV VVTARSKETL DATA SEQUENCE QKVVSHCLEL GAASAHYIAG TMEDMTFAEQ FVAQAGKLMG GLDMLILNHI DATA SEQUENCE TNTSLNLFHD DIHHVRKSME VNFLSYVVLT VAALPMLKQS NGSIVVVSSL DATA SEQUENCE AGKVAYPMVA AYSASKFALD GFFSSIRKEY SVSRVNVSIT LCVLGLIDTE DATA SEQUENCE TAMKAVSGIV HMQAAPKEEC ALEIIKGGAL RQEEVYYDSS LWTTLLIRNP DATA SEQUENCE SRKILEFLYS T 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.310 177.300 0.017 0.000 1.155 22 P CA 0.000 63.106 63.100 0.010 0.000 0.800 22 P CB 0.000 31.702 31.700 0.003 0.000 0.726 23 L N 2.016 123.252 121.223 0.022 0.000 2.448 23 L HA 0.200 4.402 4.340 -0.229 0.000 0.278 23 L C 0.678 177.565 176.870 0.029 0.000 1.201 23 L CA -0.131 54.726 54.840 0.028 0.000 1.036 23 L CB -1.213 40.869 42.059 0.039 0.000 1.325 23 L HN 0.359 nan 8.230 nan 0.000 0.441 24 N N 4.066 122.780 118.700 0.024 0.000 2.349 24 N HA -0.023 4.579 4.740 -0.229 0.000 0.296 24 N C -0.195 175.331 175.510 0.026 0.000 1.304 24 N CA 0.616 53.681 53.050 0.024 0.000 1.051 24 N CB -0.059 38.440 38.487 0.021 0.000 1.466 24 N HN 0.707 nan 8.380 nan 0.000 0.487 25 E N 0.886 121.106 120.200 0.033 0.000 2.403 25 E HA 0.132 4.345 4.350 -0.229 0.000 0.280 25 E C -1.783 174.849 176.600 0.053 0.000 1.101 25 E CA -0.706 55.716 56.400 0.036 0.000 0.856 25 E CB 0.593 30.313 29.700 0.032 0.000 1.303 25 E HN 0.238 nan 8.360 nan 0.000 0.441 26 E N 1.339 121.567 120.200 0.048 0.000 2.249 26 E HA 0.292 4.504 4.350 -0.229 0.000 0.280 26 E C -1.192 175.465 176.600 0.094 0.000 1.016 26 E CA -0.522 55.920 56.400 0.070 0.000 0.830 26 E CB 0.586 30.312 29.700 0.042 0.000 1.081 26 E HN 0.386 nan 8.360 nan 0.000 0.395 27 F N 4.119 124.069 119.950 0.001 0.000 2.608 27 F HA 0.155 4.544 4.527 -0.229 0.000 0.380 27 F C -0.049 175.753 175.800 0.004 0.000 1.083 27 F CA 0.479 58.478 58.000 -0.001 0.000 1.266 27 F CB 0.365 39.361 39.000 -0.006 0.000 1.076 27 F HN 0.387 nan 8.300 nan 0.000 0.574 28 R N 7.248 127.192 120.500 -0.926 0.000 2.534 28 R HA 0.264 4.466 4.340 -0.229 0.000 0.301 28 R C -1.953 173.626 176.300 -1.202 0.000 0.961 28 R CA -1.704 53.911 56.100 -0.808 0.000 0.871 28 R CB 1.583 31.664 30.300 -0.364 0.000 1.170 28 R HN 0.352 nan 8.270 nan 0.000 0.446 29 P HA -0.175 nan 4.420 nan 0.000 0.218 29 P C 0.060 177.240 177.300 -0.200 0.000 1.146 29 P CA 1.252 64.138 63.100 -0.355 0.000 0.813 29 P CB 0.386 32.023 31.700 -0.105 0.000 0.778 30 E N -1.756 118.318 120.200 -0.210 0.000 2.427 30 E HA -0.000 4.212 4.350 -0.229 0.000 0.196 30 E C 1.787 178.338 176.600 -0.083 0.000 1.028 30 E CA 0.535 56.871 56.400 -0.107 0.000 0.864 30 E CB -0.783 28.862 29.700 -0.091 0.000 0.813 30 E HN 0.265 nan 8.360 nan 0.000 0.514 31 M N -0.225 119.293 119.600 -0.137 0.000 2.202 31 M HA -0.150 4.192 4.480 -0.229 0.000 0.262 31 M C 1.209 177.535 176.300 0.043 0.000 1.063 31 M CA 1.348 56.627 55.300 -0.036 0.000 1.097 31 M CB -0.012 32.588 32.600 -0.001 0.000 1.382 31 M HN 0.139 nan 8.290 nan 0.000 0.413 32 L N -0.807 120.456 121.223 0.066 0.000 2.607 32 L HA 0.089 4.291 4.340 -0.229 0.000 0.228 32 L C 1.071 177.983 176.870 0.070 0.000 1.123 32 L CA -0.124 54.776 54.840 0.101 0.000 0.890 32 L CB -0.101 42.054 42.059 0.160 0.000 1.103 32 L HN 0.240 nan 8.230 nan 0.000 0.468 33 Q N 0.548 120.371 119.800 0.038 0.000 2.311 33 Q HA 0.196 4.399 4.340 -0.229 0.000 0.272 33 Q C 1.225 177.257 176.000 0.053 0.000 1.012 33 Q CA 0.836 56.656 55.803 0.029 0.000 0.891 33 Q CB 0.567 29.309 28.738 0.006 0.000 1.201 33 Q HN 0.334 nan 8.270 nan 0.000 0.391 34 G N 3.237 112.076 108.800 0.064 0.000 2.175 34 G HA2 -0.250 3.572 3.960 -0.229 0.000 0.265 34 G HA3 -0.250 3.572 3.960 -0.229 0.000 0.265 34 G C -0.196 174.843 174.900 0.232 0.000 0.979 34 G CA 0.258 45.454 45.100 0.160 0.000 0.663 34 G HN 0.541 nan 8.290 nan 0.000 0.533 35 K N 0.925 121.421 120.400 0.160 0.000 2.350 35 K HA 0.256 4.439 4.320 -0.229 0.000 0.279 35 K C 0.631 177.334 176.600 0.172 0.000 1.027 35 K CA 0.033 56.399 56.287 0.132 0.000 0.969 35 K CB 0.739 33.297 32.500 0.095 0.000 0.954 35 K HN 0.448 nan 8.250 nan 0.000 0.474 36 K N 2.257 122.716 120.400 0.099 0.000 2.263 36 K HA 0.305 4.488 4.320 -0.229 0.000 0.282 36 K C -0.427 176.206 176.600 0.056 0.000 1.089 36 K CA -0.543 55.785 56.287 0.068 0.000 0.907 36 K CB 0.795 33.268 32.500 -0.045 0.000 1.148 36 K HN 0.132 nan 8.250 nan 0.000 0.470 37 V N 4.816 124.781 119.914 0.085 0.000 2.656 37 V HA 0.426 4.408 4.120 -0.229 0.000 0.307 37 V C -0.168 175.970 176.094 0.072 0.000 1.051 37 V CA -0.938 61.403 62.300 0.068 0.000 0.893 37 V CB 1.846 33.717 31.823 0.079 0.000 0.999 37 V HN 0.645 nan 8.190 nan 0.000 0.426 38 I N 3.770 124.376 120.570 0.060 0.000 2.392 38 I HA 0.558 4.591 4.170 -0.229 0.000 0.295 38 I C -0.776 175.402 176.117 0.101 0.000 0.985 38 I CA -0.745 60.617 61.300 0.103 0.000 1.221 38 I CB 2.039 40.106 38.000 0.113 0.000 1.366 38 I HN 0.299 nan 8.210 nan 0.000 0.467 39 V N 4.554 124.544 119.914 0.127 0.000 2.482 39 V HA 0.295 4.278 4.120 -0.229 0.000 0.295 39 V C 0.248 176.381 176.094 0.065 0.000 1.026 39 V CA -0.645 61.698 62.300 0.072 0.000 0.856 39 V CB 1.713 33.565 31.823 0.049 0.000 1.001 39 V HN 0.883 nan 8.190 nan 0.000 0.424 40 T N 0.862 115.430 114.554 0.024 0.000 2.824 40 T HA 0.556 4.769 4.350 -0.229 0.000 0.277 40 T C 1.059 175.782 174.700 0.039 0.000 0.975 40 T CA 0.227 62.312 62.100 -0.026 0.000 0.966 40 T CB 1.357 70.203 68.868 -0.036 0.000 1.054 40 T HN 1.899 nan 8.240 nan 0.000 0.533 41 G N 0.111 108.933 108.800 0.037 0.000 2.396 41 G HA2 0.038 3.860 3.960 -0.229 0.000 0.288 41 G HA3 0.038 3.860 3.960 -0.229 0.000 0.288 41 G C 0.542 175.463 174.900 0.036 0.000 0.926 41 G CA 0.104 45.255 45.100 0.085 0.000 1.211 41 G HN 1.531 nan 8.290 nan 0.000 0.496 42 A N -0.035 122.789 122.820 0.006 0.000 2.545 42 A HA 0.610 4.792 4.320 -0.229 0.000 0.277 42 A C 1.940 179.497 177.584 -0.045 0.000 1.301 42 A CA 1.087 53.111 52.037 -0.022 0.000 0.935 42 A CB 0.061 19.057 19.000 -0.008 0.000 1.093 42 A HN 1.347 nan 8.150 nan 0.000 0.519 43 S N 0.171 115.857 115.700 -0.025 0.000 2.558 43 S HA 0.188 4.521 4.470 -0.229 0.000 0.217 43 S C 0.678 175.253 174.600 -0.043 0.000 0.975 43 S CA 0.343 58.524 58.200 -0.032 0.000 0.912 43 S CB -0.254 62.939 63.200 -0.012 0.000 0.776 43 S HN 0.726 nan 8.310 nan 0.000 0.526 44 K N -1.178 119.197 120.400 -0.043 0.000 2.544 44 K HA 0.582 4.765 4.320 -0.229 0.000 0.282 44 K C 0.661 177.238 176.600 -0.038 0.000 1.020 44 K CA -0.657 55.605 56.287 -0.041 0.000 0.830 44 K CB -0.285 32.205 32.500 -0.017 0.000 1.521 44 K HN 0.219 nan 8.250 nan 0.000 0.376 45 G N 1.001 109.787 108.800 -0.023 0.000 2.602 45 G HA2 -0.345 3.477 3.960 -0.229 0.000 0.317 45 G HA3 -0.345 3.477 3.960 -0.229 0.000 0.317 45 G C 0.948 175.834 174.900 -0.023 0.000 1.327 45 G CA 0.914 46.007 45.100 -0.011 0.000 0.971 45 G HN 0.681 nan 8.290 nan 0.000 0.540 46 I N 1.569 122.133 120.570 -0.011 0.000 2.361 46 I HA -0.071 3.962 4.170 -0.229 0.000 0.251 46 I C 3.052 179.148 176.117 -0.035 0.000 1.133 46 I CA 1.598 62.886 61.300 -0.021 0.000 1.413 46 I CB -0.957 37.032 38.000 -0.017 0.000 1.073 46 I HN 0.602 nan 8.210 nan 0.000 0.424 47 G N 0.984 109.766 108.800 -0.031 0.000 2.446 47 G HA2 -0.280 3.543 3.960 -0.229 0.000 0.217 47 G HA3 -0.280 3.543 3.960 -0.229 0.000 0.217 47 G C 1.795 176.630 174.900 -0.109 0.000 1.168 47 G CA 0.777 45.852 45.100 -0.042 0.000 0.771 47 G HN 0.271 nan 8.290 nan 0.000 0.551 48 R N 0.192 120.592 120.500 -0.166 0.000 2.082 48 R HA -0.110 4.092 4.340 -0.229 0.000 0.234 48 R C 2.638 178.649 176.300 -0.482 0.000 1.136 48 R CA 1.753 57.627 56.100 -0.377 0.000 0.935 48 R CB -0.202 29.895 30.300 -0.338 0.000 0.842 48 R HN 0.253 nan 8.270 nan 0.000 0.430 49 E N 0.391 120.462 120.200 -0.215 0.000 2.130 49 E HA -0.255 3.957 4.350 -0.229 0.000 0.196 49 E C 2.033 178.712 176.600 0.131 0.000 0.998 49 E CA 1.540 57.933 56.400 -0.012 0.000 0.806 49 E CB -0.287 29.465 29.700 0.087 0.000 0.738 49 E HN 0.519 nan 8.360 nan 0.000 0.459 50 M N 0.257 119.884 119.600 0.045 0.000 2.086 50 M HA -0.122 4.220 4.480 -0.229 0.000 0.261 50 M C 2.472 178.818 176.300 0.076 0.000 1.067 50 M CA 1.572 56.913 55.300 0.069 0.000 1.116 50 M CB -0.480 32.118 32.600 -0.003 0.000 1.348 50 M HN 0.090 nan 8.290 nan 0.000 0.407 51 A N -0.003 122.800 122.820 -0.029 0.000 1.883 51 A HA -0.190 3.993 4.320 -0.229 0.000 0.217 51 A C 1.855 179.506 177.584 0.110 0.000 1.186 51 A CA 1.547 53.579 52.037 -0.008 0.000 0.624 51 A CB -1.008 17.926 19.000 -0.110 0.000 0.822 51 A HN 0.418 nan 8.150 nan 0.000 0.444 52 Y N 0.020 120.353 120.300 0.054 0.000 2.097 52 Y HA -0.219 4.194 4.550 -0.228 0.000 0.282 52 Y C 2.657 178.555 175.900 -0.005 0.000 1.152 52 Y CA 1.031 59.141 58.100 0.016 0.000 1.136 52 Y CB -1.379 37.056 38.460 -0.041 0.000 0.975 52 Y HN 0.466 nan 8.280 nan 0.000 0.498 53 H N -0.234 118.958 119.070 0.204 0.000 2.289 53 H HA -0.188 4.231 4.556 -0.228 0.000 0.294 53 H C 2.439 177.835 175.328 0.112 0.000 1.095 53 H CA 2.000 58.124 56.048 0.127 0.000 1.256 53 H CB -0.683 29.125 29.762 0.077 0.000 1.359 53 H HN 0.296 nan 8.280 nan 0.000 0.487 54 L N 0.185 121.543 121.223 0.224 0.000 2.127 54 L HA -0.195 4.007 4.340 -0.229 0.000 0.211 54 L C 2.887 179.829 176.870 0.120 0.000 1.089 54 L CA 0.974 55.905 54.840 0.153 0.000 0.757 54 L CB -0.397 41.734 42.059 0.120 0.000 0.899 54 L HN 0.245 nan 8.230 nan 0.000 0.434 55 A N 0.086 122.983 122.820 0.129 0.000 1.872 55 A HA -0.166 4.017 4.320 -0.229 0.000 0.214 55 A C 2.267 179.881 177.584 0.051 0.000 1.187 55 A CA 1.285 53.373 52.037 0.086 0.000 0.614 55 A CB -0.270 18.801 19.000 0.118 0.000 0.826 55 A HN 0.326 nan 8.150 nan 0.000 0.442 56 K N -0.545 119.893 120.400 0.063 0.000 2.211 56 K HA -0.057 4.126 4.320 -0.229 0.000 0.204 56 K C 1.403 178.029 176.600 0.043 0.000 1.047 56 K CA 1.501 57.810 56.287 0.036 0.000 0.935 56 K CB -0.292 32.230 32.500 0.037 0.000 0.728 56 K HN 0.518 nan 8.250 nan 0.000 0.452 57 M N -0.217 119.425 119.600 0.071 0.000 2.494 57 M HA 0.124 4.466 4.480 -0.229 0.000 0.232 57 M C 0.597 176.915 176.300 0.030 0.000 1.137 57 M CA 0.332 55.669 55.300 0.062 0.000 1.012 57 M CB 0.709 33.375 32.600 0.110 0.000 1.567 57 M HN 0.359 nan 8.290 nan 0.000 0.486 58 G N 1.273 110.078 108.800 0.008 0.000 2.160 58 G HA2 -0.189 3.633 3.960 -0.229 0.000 0.244 58 G HA3 -0.189 3.633 3.960 -0.229 0.000 0.244 58 G C 0.124 174.988 174.900 -0.059 0.000 1.022 58 G CA 0.053 45.132 45.100 -0.036 0.000 0.741 58 G HN 0.692 nan 8.290 nan 0.000 0.508 59 A N 0.257 123.071 122.820 -0.010 0.000 2.366 59 A HA 0.604 4.786 4.320 -0.229 0.000 0.249 59 A C 0.540 178.092 177.584 -0.054 0.000 1.084 59 A CA -0.323 51.726 52.037 0.020 0.000 0.794 59 A CB 0.230 19.279 19.000 0.081 0.000 1.034 59 A HN 0.509 nan 8.150 nan 0.000 0.491 60 H N 0.586 119.691 119.070 0.057 0.000 2.742 60 H HA 0.369 4.787 4.556 -0.230 0.000 0.302 60 H C -0.610 174.767 175.328 0.082 0.000 1.069 60 H CA 0.040 56.131 56.048 0.072 0.000 1.446 60 H CB 0.667 30.471 29.762 0.070 0.000 1.462 60 H HN 0.372 nan 8.280 nan 0.000 0.499 61 V N 3.824 123.848 119.914 0.184 0.000 2.495 61 V HA 0.281 4.263 4.120 -0.229 0.000 0.298 61 V C 0.218 176.429 176.094 0.196 0.000 1.031 61 V CA -0.897 61.499 62.300 0.160 0.000 0.871 61 V CB 1.838 33.736 31.823 0.125 0.000 0.988 61 V HN 0.393 nan 8.190 nan 0.000 0.432 62 V N 5.118 125.139 119.914 0.179 0.000 2.448 62 V HA 0.641 4.623 4.120 -0.229 0.000 0.295 62 V C -0.069 176.175 176.094 0.250 0.000 1.025 62 V CA -0.508 61.916 62.300 0.207 0.000 0.859 62 V CB 2.012 33.887 31.823 0.087 0.000 0.988 62 V HN 0.860 nan 8.190 nan 0.000 0.431 63 V N 1.981 122.069 119.914 0.290 0.000 2.815 63 V HA 0.948 4.931 4.120 -0.229 0.000 0.314 63 V C -0.320 175.962 176.094 0.314 0.000 1.064 63 V CA -0.293 62.162 62.300 0.258 0.000 0.952 63 V CB 1.904 33.826 31.823 0.165 0.000 1.020 63 V HN 0.839 nan 8.190 nan 0.000 0.439 64 T N 1.156 115.783 114.554 0.122 0.000 2.865 64 T HA 0.955 5.168 4.350 -0.229 0.000 0.294 64 T C -0.456 174.207 174.700 -0.062 0.000 1.119 64 T CA 0.373 62.447 62.100 -0.043 0.000 1.007 64 T CB 1.715 70.166 68.868 -0.694 0.000 1.225 64 T HN 2.336 nan 8.240 nan 0.000 0.515 65 A N 1.638 124.434 122.820 -0.040 0.000 2.645 65 A HA 0.573 4.756 4.320 -0.229 0.000 0.291 65 A C 0.197 177.766 177.584 -0.026 0.000 1.030 65 A CA -0.357 51.663 52.037 -0.028 0.000 0.566 65 A CB 0.033 19.035 19.000 0.004 0.000 1.527 65 A HN 0.737 nan 8.150 nan 0.000 0.684 66 R N -0.202 120.284 120.500 -0.024 0.000 2.123 66 R HA 0.260 4.462 4.340 -0.229 0.000 0.209 66 R C 0.218 176.506 176.300 -0.021 0.000 1.078 66 R CA 0.918 56.989 56.100 -0.048 0.000 1.028 66 R CB 0.088 30.363 30.300 -0.043 0.000 0.939 66 R HN 0.525 nan 8.270 nan 0.000 0.463 67 S N 2.431 118.129 115.700 -0.005 0.000 2.414 67 S HA 0.024 4.357 4.470 -0.229 0.000 0.290 67 S C 1.082 175.686 174.600 0.008 0.000 1.160 67 S CA -0.166 58.033 58.200 -0.001 0.000 1.069 67 S CB 0.955 64.150 63.200 -0.008 0.000 1.012 67 S HN 0.250 nan 8.310 nan 0.000 0.510 68 K N 3.937 124.357 120.400 0.032 0.000 2.147 68 K HA -0.164 4.018 4.320 -0.229 0.000 0.205 68 K C 1.572 178.108 176.600 -0.106 0.000 1.049 68 K CA 1.231 57.547 56.287 0.049 0.000 0.936 68 K CB -0.126 32.474 32.500 0.165 0.000 0.722 68 K HN 0.655 nan 8.250 nan 0.000 0.446 69 E N 1.498 121.663 120.200 -0.059 0.000 2.012 69 E HA -0.193 4.020 4.350 -0.229 0.000 0.197 69 E C 1.897 178.441 176.600 -0.094 0.000 1.007 69 E CA 2.563 58.919 56.400 -0.072 0.000 0.816 69 E CB -0.182 29.498 29.700 -0.034 0.000 0.762 69 E HN 0.572 nan 8.360 nan 0.000 0.451 70 T N -0.059 114.457 114.554 -0.064 0.000 2.833 70 T HA -0.130 4.083 4.350 -0.229 0.000 0.269 70 T C 2.112 176.766 174.700 -0.078 0.000 1.054 70 T CA 1.033 63.101 62.100 -0.054 0.000 1.135 70 T CB -0.387 68.462 68.868 -0.031 0.000 0.869 70 T HN 0.118 nan 8.240 nan 0.000 0.466 71 L N 0.579 121.733 121.223 -0.115 0.000 2.017 71 L HA -0.120 4.082 4.340 -0.229 0.000 0.208 71 L C 3.232 179.937 176.870 -0.275 0.000 1.073 71 L CA 1.558 56.312 54.840 -0.143 0.000 0.745 71 L CB -0.589 41.422 42.059 -0.080 0.000 0.894 71 L HN 0.288 nan 8.230 nan 0.000 0.432 72 Q N -0.144 119.366 119.800 -0.485 0.000 2.061 72 Q HA -0.291 3.912 4.340 -0.229 0.000 0.204 72 Q C 2.230 178.135 176.000 -0.157 0.000 0.984 72 Q CA 1.874 57.404 55.803 -0.455 0.000 0.846 72 Q CB -0.228 28.262 28.738 -0.413 0.000 0.902 72 Q HN 0.345 nan 8.270 nan 0.000 0.421 73 K N 0.663 121.006 120.400 -0.095 0.000 2.074 73 K HA -0.193 3.990 4.320 -0.229 0.000 0.209 73 K C 1.926 178.571 176.600 0.075 0.000 1.048 73 K CA 1.540 57.824 56.287 -0.005 0.000 0.926 73 K CB -0.099 32.400 32.500 -0.003 0.000 0.713 73 K HN 0.070 nan 8.250 nan 0.000 0.444 74 V N 0.985 120.941 119.914 0.071 0.000 2.343 74 V HA -0.207 3.776 4.120 -0.229 0.000 0.247 74 V C 2.389 178.618 176.094 0.225 0.000 1.051 74 V CA 1.473 63.882 62.300 0.183 0.000 1.036 74 V CB -0.039 31.800 31.823 0.027 0.000 0.654 74 V HN 0.195 nan 8.190 nan 0.000 0.451 75 V N -0.600 119.373 119.914 0.100 0.000 2.490 75 V HA -0.228 3.754 4.120 -0.229 0.000 0.250 75 V C 2.546 178.690 176.094 0.084 0.000 1.061 75 V CA 2.121 64.479 62.300 0.097 0.000 1.064 75 V CB -0.512 31.357 31.823 0.077 0.000 0.670 75 V HN 0.527 nan 8.190 nan 0.000 0.461 76 S N -1.411 114.331 115.700 0.070 0.000 2.348 76 S HA -0.236 4.097 4.470 -0.229 0.000 0.221 76 S C 2.031 176.662 174.600 0.052 0.000 1.033 76 S CA 1.425 59.653 58.200 0.046 0.000 1.010 76 S CB -0.478 62.745 63.200 0.038 0.000 0.891 76 S HN 0.675 nan 8.310 nan 0.000 0.442 77 H N -0.269 118.809 119.070 0.014 0.000 2.456 77 H HA -0.080 4.338 4.556 -0.230 0.000 0.296 77 H C 2.214 177.499 175.328 -0.072 0.000 1.079 77 H CA 1.363 57.358 56.048 -0.088 0.000 1.322 77 H CB -0.178 29.446 29.762 -0.230 0.000 1.388 77 H HN 0.404 nan 8.280 nan 0.000 0.538 78 C N 0.143 119.544 119.300 0.169 0.000 2.476 78 C HA -0.078 4.245 4.460 -0.229 0.000 0.278 78 C C 3.029 178.027 174.990 0.014 0.000 1.274 78 C CA 0.309 59.412 59.018 0.142 0.000 1.713 78 C CB -0.975 26.879 27.740 0.190 0.000 2.039 78 C HN 0.453 nan 8.230 nan 0.000 0.484 79 L N 0.565 121.782 121.223 -0.011 0.000 2.042 79 L HA -0.198 4.005 4.340 -0.229 0.000 0.210 79 L C 2.547 179.372 176.870 -0.075 0.000 1.076 79 L CA 1.673 56.486 54.840 -0.046 0.000 0.749 79 L CB -0.704 41.329 42.059 -0.044 0.000 0.893 79 L HN 0.371 nan 8.230 nan 0.000 0.432 80 E N 0.214 120.346 120.200 -0.113 0.000 2.049 80 E HA -0.240 3.973 4.350 -0.229 0.000 0.198 80 E C 2.250 178.760 176.600 -0.151 0.000 1.007 80 E CA 1.279 57.587 56.400 -0.153 0.000 0.809 80 E CB -0.226 29.329 29.700 -0.243 0.000 0.749 80 E HN 0.371 nan 8.360 nan 0.000 0.450 81 L N -0.981 120.138 121.223 -0.173 0.000 2.349 81 L HA -0.123 4.080 4.340 -0.229 0.000 0.220 81 L C 1.323 178.149 176.870 -0.073 0.000 1.130 81 L CA 0.968 55.729 54.840 -0.132 0.000 0.791 81 L CB -0.314 41.683 42.059 -0.104 0.000 0.918 81 L HN 0.486 nan 8.230 nan 0.000 0.444 82 G N -0.961 107.800 108.800 -0.065 0.000 2.145 82 G HA2 -0.096 3.727 3.960 -0.229 0.000 0.145 82 G HA3 -0.096 3.727 3.960 -0.229 0.000 0.145 82 G C 0.195 175.062 174.900 -0.056 0.000 1.017 82 G CA -0.282 44.785 45.100 -0.055 0.000 0.682 82 G HN 0.424 nan 8.290 nan 0.000 0.504 83 A N 0.424 123.213 122.820 -0.051 0.000 2.492 83 A HA 0.742 4.925 4.320 -0.229 0.000 0.254 83 A C 1.784 179.290 177.584 -0.130 0.000 1.091 83 A CA 1.101 53.099 52.037 -0.064 0.000 0.768 83 A CB 0.479 19.466 19.000 -0.021 0.000 1.028 83 A HN 1.836 nan 8.150 nan 0.000 0.498 84 A N 2.499 125.174 122.820 -0.242 0.000 2.032 84 A HA 0.220 4.402 4.320 -0.229 0.000 0.221 84 A C 1.235 178.618 177.584 -0.334 0.000 1.165 84 A CA 1.856 53.656 52.037 -0.395 0.000 0.645 84 A CB -0.480 18.038 19.000 -0.804 0.000 0.807 84 A HN 2.288 nan 8.150 nan 0.000 0.453 85 S N -3.264 112.301 115.700 -0.225 0.000 2.578 85 S HA 0.604 4.937 4.470 -0.229 0.000 0.285 85 S C -1.024 173.566 174.600 -0.017 0.000 1.126 85 S CA 0.023 58.214 58.200 -0.016 0.000 0.878 85 S CB 0.723 64.127 63.200 0.340 0.000 1.091 85 S HN 1.718 nan 8.310 nan 0.000 0.450 86 A N 3.262 125.974 122.820 -0.179 0.000 2.427 86 A HA 0.861 5.044 4.320 -0.229 0.000 0.298 86 A C -1.047 176.335 177.584 -0.336 0.000 1.036 86 A CA -0.601 51.373 52.037 -0.105 0.000 0.701 86 A CB 1.117 20.105 19.000 -0.020 0.000 1.250 86 A HN 0.908 nan 8.150 nan 0.000 0.412 87 H N 0.313 119.472 119.070 0.149 0.000 2.985 87 H HA 0.594 5.012 4.556 -0.230 0.000 0.360 87 H C -1.532 173.947 175.328 0.252 0.000 1.221 87 H CA -0.178 55.970 56.048 0.167 0.000 1.121 87 H CB 2.203 32.010 29.762 0.075 0.000 1.854 87 H HN 0.841 nan 8.280 nan 0.000 0.551 88 Y N -0.555 119.884 120.300 0.232 0.000 2.545 88 Y HA 0.761 5.173 4.550 -0.230 0.000 0.348 88 Y C -1.557 174.479 175.900 0.228 0.000 1.002 88 Y CA -1.029 57.195 58.100 0.207 0.000 1.039 88 Y CB 1.640 40.184 38.460 0.140 0.000 1.271 88 Y HN 0.411 nan 8.280 nan 0.000 0.467 89 I N 2.833 123.528 120.570 0.208 0.000 2.607 89 I HA 0.710 4.743 4.170 -0.229 0.000 0.290 89 I C -0.861 175.435 176.117 0.298 0.000 1.129 89 I CA -1.281 60.117 61.300 0.163 0.000 1.042 89 I CB 2.170 40.428 38.000 0.431 0.000 1.242 89 I HN 0.934 nan 8.210 nan 0.000 0.421 90 A N 4.096 127.028 122.820 0.186 0.000 2.325 90 A HA 1.020 5.203 4.320 -0.229 0.000 0.333 90 A C -0.038 177.414 177.584 -0.220 0.000 1.155 90 A CA -0.282 51.810 52.037 0.092 0.000 0.814 90 A CB 1.547 20.626 19.000 0.132 0.000 1.206 90 A HN 1.020 nan 8.150 nan 0.000 0.482 91 G N -0.859 107.672 108.800 -0.449 0.000 2.313 91 G HA2 0.501 4.324 3.960 -0.229 0.000 0.296 91 G HA3 0.501 4.324 3.960 -0.229 0.000 0.296 91 G C -0.903 173.607 174.900 -0.650 0.000 1.356 91 G CA 0.204 44.645 45.100 -1.099 0.000 0.833 91 G HN 1.125 nan 8.290 nan 0.000 0.552 92 T N 0.404 114.645 114.554 -0.522 0.000 2.823 92 T HA 0.484 4.696 4.350 -0.229 0.000 0.279 92 T C 1.339 176.106 174.700 0.113 0.000 0.998 92 T CA -0.654 61.377 62.100 -0.116 0.000 0.994 92 T CB 0.882 69.708 68.868 -0.071 0.000 0.960 92 T HN 0.364 nan 8.240 nan 0.000 0.448 93 M N 3.052 122.718 119.600 0.111 0.000 2.618 93 M HA 0.128 4.470 4.480 -0.229 0.000 0.240 93 M C 1.608 177.994 176.300 0.143 0.000 1.123 93 M CA 0.596 55.974 55.300 0.130 0.000 1.060 93 M CB -0.629 31.943 32.600 -0.046 0.000 1.535 93 M HN 0.754 nan 8.290 nan 0.000 0.507 94 E N 0.661 120.930 120.200 0.115 0.000 2.153 94 E HA -0.158 4.054 4.350 -0.229 0.000 0.194 94 E C 0.365 177.022 176.600 0.094 0.000 0.988 94 E CA 0.719 57.177 56.400 0.096 0.000 0.811 94 E CB 0.048 29.792 29.700 0.074 0.000 0.746 94 E HN 0.349 nan 8.360 nan 0.000 0.466 95 D N 0.048 120.517 120.400 0.115 0.000 2.380 95 D HA 0.020 4.522 4.640 -0.229 0.000 0.230 95 D C 0.920 177.312 176.300 0.152 0.000 1.154 95 D CA -0.120 53.954 54.000 0.124 0.000 0.859 95 D CB 0.738 41.611 40.800 0.121 0.000 1.045 95 D HN -0.153 nan 8.370 nan 0.000 0.495 96 M N 2.218 121.875 119.600 0.095 0.000 2.296 96 M HA -0.082 4.260 4.480 -0.229 0.000 0.265 96 M C 1.611 177.946 176.300 0.058 0.000 1.064 96 M CA 0.864 56.202 55.300 0.063 0.000 1.109 96 M CB -0.976 31.643 32.600 0.032 0.000 1.396 96 M HN 0.323 nan 8.290 nan 0.000 0.430 97 T N 0.666 115.270 114.554 0.083 0.000 2.867 97 T HA -0.108 4.105 4.350 -0.229 0.000 0.268 97 T C 1.470 176.240 174.700 0.117 0.000 1.057 97 T CA 0.918 63.065 62.100 0.079 0.000 1.136 97 T CB -0.349 68.567 68.868 0.079 0.000 0.874 97 T HN 0.328 nan 8.240 nan 0.000 0.466 98 F N 2.409 122.373 119.950 0.022 0.000 2.163 98 F HA 0.166 4.557 4.527 -0.227 0.000 0.297 98 F C 2.347 178.180 175.800 0.055 0.000 1.094 98 F CA 0.588 58.607 58.000 0.032 0.000 1.290 98 F CB -0.854 38.151 39.000 0.008 0.000 1.017 98 F HN 0.128 nan 8.300 nan 0.000 0.483 99 A N 0.331 123.040 122.820 -0.186 0.000 1.873 99 A HA -0.297 3.885 4.320 -0.229 0.000 0.218 99 A C 2.300 179.770 177.584 -0.190 0.000 1.193 99 A CA 2.096 53.973 52.037 -0.267 0.000 0.629 99 A CB -1.260 17.700 19.000 -0.066 0.000 0.826 99 A HN 0.574 nan 8.150 nan 0.000 0.447 100 E N -0.579 119.565 120.200 -0.094 0.000 2.058 100 E HA -0.258 3.954 4.350 -0.229 0.000 0.194 100 E C 2.235 178.788 176.600 -0.078 0.000 0.997 100 E CA 1.552 57.917 56.400 -0.059 0.000 0.801 100 E CB -0.147 29.538 29.700 -0.026 0.000 0.746 100 E HN 0.789 nan 8.360 nan 0.000 0.450 101 Q N -0.640 119.112 119.800 -0.081 0.000 2.230 101 Q HA -0.127 4.076 4.340 -0.229 0.000 0.202 101 Q C 1.936 177.869 176.000 -0.111 0.000 0.963 101 Q CA 0.918 56.684 55.803 -0.062 0.000 0.866 101 Q CB -0.156 28.592 28.738 0.017 0.000 0.931 101 Q HN 0.339 nan 8.270 nan 0.000 0.452 102 F N 0.396 120.114 119.950 -0.386 0.000 2.234 102 F HA -0.147 4.241 4.527 -0.232 0.000 0.299 102 F C 1.682 177.344 175.800 -0.231 0.000 1.087 102 F CA 0.860 58.619 58.000 -0.402 0.000 1.340 102 F CB 0.104 38.630 39.000 -0.791 0.000 1.031 102 F HN -0.206 nan 8.300 nan 0.000 0.500 103 V N 0.211 119.943 119.914 -0.304 0.000 2.535 103 V HA -0.086 3.896 4.120 -0.229 0.000 0.246 103 V C 2.689 178.617 176.094 -0.276 0.000 1.045 103 V CA 1.351 63.461 62.300 -0.316 0.000 1.058 103 V CB -0.970 30.791 31.823 -0.103 0.000 0.689 103 V HN 0.444 nan 8.190 nan 0.000 0.461 104 A N -0.648 122.054 122.820 -0.197 0.000 1.898 104 A HA -0.255 3.927 4.320 -0.229 0.000 0.216 104 A C 2.152 179.624 177.584 -0.187 0.000 1.181 104 A CA 1.761 53.705 52.037 -0.155 0.000 0.620 104 A CB -0.408 18.530 19.000 -0.103 0.000 0.819 104 A HN 0.590 nan 8.150 nan 0.000 0.442 105 Q N -0.644 119.023 119.800 -0.221 0.000 2.079 105 Q HA -0.081 4.122 4.340 -0.229 0.000 0.200 105 Q C 2.444 178.265 176.000 -0.298 0.000 0.974 105 Q CA 1.345 57.015 55.803 -0.222 0.000 0.840 105 Q CB -0.380 28.251 28.738 -0.178 0.000 0.898 105 Q HN 0.679 nan 8.270 nan 0.000 0.430 106 A N 0.967 123.512 122.820 -0.457 0.000 1.902 106 A HA -0.136 4.047 4.320 -0.229 0.000 0.217 106 A C 2.294 179.707 177.584 -0.284 0.000 1.181 106 A CA 1.658 53.430 52.037 -0.442 0.000 0.623 106 A CB -1.379 17.219 19.000 -0.670 0.000 0.818 106 A HN 0.491 nan 8.150 nan 0.000 0.443 107 G N -0.141 108.509 108.800 -0.249 0.000 2.529 107 G HA2 -0.323 3.499 3.960 -0.229 0.000 0.219 107 G HA3 -0.323 3.499 3.960 -0.229 0.000 0.219 107 G C 1.680 176.482 174.900 -0.163 0.000 1.177 107 G CA 1.299 46.294 45.100 -0.175 0.000 0.773 107 G HN 0.557 nan 8.290 nan 0.000 0.573 108 K N 0.004 120.304 120.400 -0.168 0.000 2.000 108 K HA -0.079 4.104 4.320 -0.229 0.000 0.218 108 K C 2.523 179.016 176.600 -0.178 0.000 1.053 108 K CA 1.521 57.716 56.287 -0.152 0.000 0.946 108 K CB -0.573 31.840 32.500 -0.145 0.000 0.723 108 K HN 0.323 nan 8.250 nan 0.000 0.446 109 L N 0.052 121.129 121.223 -0.244 0.000 2.349 109 L HA -0.165 4.037 4.340 -0.229 0.000 0.220 109 L C 2.218 178.940 176.870 -0.247 0.000 1.130 109 L CA 1.062 55.690 54.840 -0.354 0.000 0.791 109 L CB -0.418 41.272 42.059 -0.615 0.000 0.918 109 L HN 0.316 nan 8.230 nan 0.000 0.444 110 M N -1.503 117.989 119.600 -0.180 0.000 2.393 110 M HA 0.237 4.580 4.480 -0.229 0.000 0.270 110 M C 1.191 177.370 176.300 -0.201 0.000 1.127 110 M CA 0.657 55.857 55.300 -0.167 0.000 1.104 110 M CB 1.053 33.574 32.600 -0.131 0.000 1.523 110 M HN 0.286 nan 8.290 nan 0.000 0.546 111 G N 1.563 110.271 108.800 -0.153 0.000 2.142 111 G HA2 0.023 3.845 3.960 -0.229 0.000 0.225 111 G HA3 0.023 3.845 3.960 -0.229 0.000 0.225 111 G C 0.252 175.082 174.900 -0.116 0.000 1.015 111 G CA 0.008 45.031 45.100 -0.128 0.000 0.716 111 G HN 0.884 nan 8.290 nan 0.000 0.508 112 G N -1.800 106.932 108.800 -0.115 0.000 2.361 112 G HA2 0.517 4.339 3.960 -0.229 0.000 0.331 112 G HA3 0.517 4.339 3.960 -0.229 0.000 0.331 112 G C -1.441 173.406 174.900 -0.087 0.000 1.324 112 G CA -0.090 44.955 45.100 -0.093 0.000 0.984 112 G HN 1.672 nan 8.290 nan 0.000 0.586 113 L N 0.100 121.284 121.223 -0.065 0.000 2.476 113 L HA 0.692 4.894 4.340 -0.229 0.000 0.269 113 L C -0.068 176.785 176.870 -0.029 0.000 0.965 113 L CA -0.517 54.293 54.840 -0.049 0.000 0.845 113 L CB 1.887 43.913 42.059 -0.056 0.000 1.259 113 L HN 0.621 nan 8.230 nan 0.000 0.403 114 D N 3.787 124.180 120.400 -0.012 0.000 2.338 114 D HA 0.154 4.656 4.640 -0.229 0.000 0.224 114 D C 0.072 176.377 176.300 0.008 0.000 0.967 114 D CA 0.802 54.802 54.000 0.000 0.000 0.896 114 D CB 0.608 41.417 40.800 0.015 0.000 1.028 114 D HN 0.425 nan 8.370 nan 0.000 0.493 115 M N 1.409 121.017 119.600 0.014 0.000 2.263 115 M HA 0.329 4.671 4.480 -0.229 0.000 0.295 115 M C -1.997 174.310 176.300 0.011 0.000 1.028 115 M CA -0.819 54.489 55.300 0.014 0.000 0.921 115 M CB 2.391 35.004 32.600 0.022 0.000 1.601 115 M HN -0.166 nan 8.290 nan 0.000 0.440 116 L N 7.118 128.343 121.223 0.003 0.000 2.280 116 L HA 0.605 4.807 4.340 -0.229 0.000 0.287 116 L C -1.573 175.279 176.870 -0.030 0.000 1.023 116 L CA -0.052 54.787 54.840 -0.001 0.000 0.819 116 L CB 1.081 43.141 42.059 0.003 0.000 1.212 116 L HN 0.700 nan 8.230 nan 0.000 0.420 117 I N 6.958 127.512 120.570 -0.028 0.000 2.371 117 I HA 0.247 4.279 4.170 -0.229 0.000 0.282 117 I C -0.631 175.419 176.117 -0.112 0.000 1.031 117 I CA -0.466 60.797 61.300 -0.062 0.000 1.180 117 I CB 0.821 38.803 38.000 -0.030 0.000 1.336 117 I HN 0.473 nan 8.210 nan 0.000 0.467 118 L N 6.126 127.207 121.223 -0.236 0.000 2.315 118 L HA 0.286 4.489 4.340 -0.229 0.000 0.283 118 L C 0.608 177.302 176.870 -0.293 0.000 1.089 118 L CA 0.156 54.689 54.840 -0.512 0.000 0.833 118 L CB 0.411 41.851 42.059 -1.031 0.000 1.170 118 L HN 0.630 nan 8.230 nan 0.000 0.442 119 N N 0.485 119.114 118.700 -0.118 0.000 2.113 119 N HA -0.063 4.539 4.740 -0.229 0.000 0.236 119 N C 0.384 175.969 175.510 0.125 0.000 1.263 119 N CA -0.323 52.758 53.050 0.051 0.000 0.831 119 N CB 0.495 38.999 38.487 0.029 0.000 1.259 119 N HN 0.668 nan 8.380 nan 0.000 0.469 120 H N 1.609 120.754 119.070 0.125 0.000 2.771 120 H HA 0.308 4.726 4.556 -0.229 0.000 0.364 120 H C 0.318 175.782 175.328 0.227 0.000 1.133 120 H CA 0.209 56.343 56.048 0.144 0.000 1.423 120 H CB 0.597 30.416 29.762 0.094 0.000 1.425 120 H HN 0.319 nan 8.280 nan 0.000 0.606 121 I N -1.028 119.650 120.570 0.180 0.000 2.802 121 I HA 0.310 4.342 4.170 -0.229 0.000 0.298 121 I C -0.139 176.083 176.117 0.176 0.000 1.176 121 I CA -1.046 60.332 61.300 0.129 0.000 1.025 121 I CB 2.464 40.553 38.000 0.149 0.000 1.243 121 I HN 0.553 nan 8.210 nan 0.000 0.424 122 T N 3.001 117.655 114.554 0.165 0.000 2.937 122 T HA 0.091 4.304 4.350 -0.229 0.000 0.316 122 T C 0.256 175.041 174.700 0.143 0.000 1.079 122 T CA 0.067 62.258 62.100 0.152 0.000 1.131 122 T CB -0.145 68.811 68.868 0.146 0.000 1.000 122 T HN 0.665 nan 8.240 nan 0.000 0.549 123 N N 3.306 122.063 118.700 0.096 0.000 2.497 123 N HA 0.275 4.878 4.740 -0.229 0.000 0.268 123 N C -0.232 175.298 175.510 0.034 0.000 1.171 123 N CA 0.128 53.215 53.050 0.062 0.000 0.948 123 N CB 0.979 39.486 38.487 0.033 0.000 1.069 123 N HN 0.587 nan 8.380 nan 0.000 0.460 124 T N -0.258 114.314 114.554 0.030 0.000 2.901 124 T HA 0.732 4.945 4.350 -0.229 0.000 0.293 124 T C -0.042 174.632 174.700 -0.042 0.000 1.084 124 T CA -0.718 61.388 62.100 0.009 0.000 1.008 124 T CB 1.546 70.483 68.868 0.116 0.000 1.170 124 T HN 0.575 nan 8.240 nan 0.000 0.509 125 S N 0.088 115.758 115.700 -0.050 0.000 2.819 125 S HA 0.700 5.032 4.470 -0.229 0.000 0.299 125 S C -1.556 173.026 174.600 -0.029 0.000 1.192 125 S CA -1.072 57.099 58.200 -0.050 0.000 0.847 125 S CB 0.542 63.713 63.200 -0.049 0.000 1.224 125 S HN 0.543 nan 8.310 nan 0.000 0.537 126 L N 1.784 122.989 121.223 -0.029 0.000 2.261 126 L HA 0.533 4.736 4.340 -0.229 0.000 0.289 126 L C -0.764 176.109 176.870 0.004 0.000 1.059 126 L CA -0.314 54.517 54.840 -0.015 0.000 0.816 126 L CB 0.075 42.117 42.059 -0.027 0.000 1.191 126 L HN 0.680 nan 8.230 nan 0.000 0.431 127 N N 3.004 121.719 118.700 0.024 0.000 2.308 127 N HA 0.482 5.084 4.740 -0.229 0.000 0.283 127 N C -1.157 174.354 175.510 0.002 0.000 1.105 127 N CA -0.838 52.222 53.050 0.017 0.000 0.840 127 N CB 2.225 40.731 38.487 0.031 0.000 1.633 127 N HN 0.356 nan 8.380 nan 0.000 0.476 128 L N 1.749 122.930 121.223 -0.070 0.000 2.455 128 L HA 0.222 4.424 4.340 -0.229 0.000 0.272 128 L C -0.146 176.558 176.870 -0.277 0.000 1.174 128 L CA -0.075 54.662 54.840 -0.171 0.000 0.869 128 L CB 0.071 41.962 42.059 -0.279 0.000 1.130 128 L HN 0.513 nan 8.230 nan 0.000 0.474 129 F N 2.887 122.685 119.950 -0.254 0.000 2.506 129 F HA 0.115 4.505 4.527 -0.227 0.000 0.371 129 F C 0.821 176.466 175.800 -0.258 0.000 1.078 129 F CA 0.283 58.178 58.000 -0.176 0.000 1.195 129 F CB 0.350 39.306 39.000 -0.073 0.000 1.099 129 F HN 0.503 nan 8.300 nan 0.000 0.548 130 H N 2.240 120.954 119.070 -0.594 0.000 2.247 130 H HA 0.207 4.626 4.556 -0.229 0.000 0.267 130 H C 0.311 175.226 175.328 -0.688 0.000 0.952 130 H CA 0.306 56.087 56.048 -0.445 0.000 1.250 130 H CB 0.474 30.107 29.762 -0.215 0.000 1.441 130 H HN 0.534 nan 8.280 nan 0.000 0.553 131 D N -0.809 119.257 120.400 -0.558 0.000 2.530 131 D HA 0.025 4.527 4.640 -0.229 0.000 0.253 131 D C -0.707 175.428 176.300 -0.275 0.000 1.338 131 D CA -0.007 53.774 54.000 -0.365 0.000 0.806 131 D CB 0.786 41.510 40.800 -0.127 0.000 1.160 131 D HN 0.081 nan 8.370 nan 0.000 0.514 132 D N 1.221 121.396 120.400 -0.375 0.000 2.498 132 D HA 0.035 4.537 4.640 -0.229 0.000 0.229 132 D C 1.127 177.567 176.300 0.234 0.000 1.188 132 D CA -0.080 53.928 54.000 0.012 0.000 1.028 132 D CB 0.214 41.084 40.800 0.118 0.000 1.087 132 D HN 0.134 nan 8.370 nan 0.000 0.510 133 I N 2.378 123.079 120.570 0.218 0.000 2.928 133 I HA -0.144 3.888 4.170 -0.229 0.000 0.266 133 I C 1.738 177.981 176.117 0.209 0.000 1.234 133 I CA 1.042 62.488 61.300 0.243 0.000 1.483 133 I CB -0.111 37.998 38.000 0.181 0.000 1.097 133 I HN 0.364 nan 8.210 nan 0.000 0.455 134 H N -1.094 118.053 119.070 0.129 0.000 2.403 134 H HA -0.172 4.247 4.556 -0.228 0.000 0.298 134 H C 2.170 177.600 175.328 0.170 0.000 1.059 134 H CA 2.101 58.220 56.048 0.118 0.000 1.363 134 H CB -0.187 29.631 29.762 0.092 0.000 1.410 134 H HN 0.473 nan 8.280 nan 0.000 0.528 135 H N -0.089 118.976 119.070 -0.007 0.000 2.462 135 H HA -0.002 4.417 4.556 -0.229 0.000 0.292 135 H C 1.967 177.296 175.328 0.000 0.000 1.049 135 H CA 1.500 57.521 56.048 -0.044 0.000 1.334 135 H CB -0.337 29.464 29.762 0.066 0.000 1.404 135 H HN 0.260 nan 8.280 nan 0.000 0.544 136 V N 0.668 120.539 119.914 -0.071 0.000 2.307 136 V HA -0.179 3.804 4.120 -0.229 0.000 0.245 136 V C 2.705 178.739 176.094 -0.099 0.000 1.045 136 V CA 2.050 64.263 62.300 -0.145 0.000 1.024 136 V CB -0.590 31.209 31.823 -0.040 0.000 0.651 136 V HN 0.341 nan 8.190 nan 0.000 0.449 137 R N 0.437 120.913 120.500 -0.040 0.000 2.081 137 R HA -0.167 4.035 4.340 -0.229 0.000 0.235 137 R C 2.426 178.705 176.300 -0.035 0.000 1.131 137 R CA 1.776 57.863 56.100 -0.022 0.000 0.960 137 R CB -0.300 30.011 30.300 0.019 0.000 0.856 137 R HN 0.399 nan 8.270 nan 0.000 0.436 138 K N -0.143 120.206 120.400 -0.086 0.000 2.032 138 K HA -0.108 4.074 4.320 -0.229 0.000 0.209 138 K C 2.036 178.642 176.600 0.011 0.000 1.048 138 K CA 1.908 58.163 56.287 -0.053 0.000 0.927 138 K CB -0.051 32.377 32.500 -0.120 0.000 0.712 138 K HN 0.172 nan 8.250 nan 0.000 0.441 139 S N 0.762 116.461 115.700 -0.001 0.000 2.370 139 S HA -0.158 4.174 4.470 -0.229 0.000 0.226 139 S C 1.866 176.455 174.600 -0.018 0.000 1.033 139 S CA 1.316 59.511 58.200 -0.007 0.000 1.011 139 S CB -0.129 63.007 63.200 -0.107 0.000 0.852 139 S HN 0.267 nan 8.310 nan 0.000 0.457 140 M N 1.240 120.827 119.600 -0.021 0.000 2.159 140 M HA -0.012 4.330 4.480 -0.229 0.000 0.263 140 M C 2.067 178.433 176.300 0.111 0.000 1.063 140 M CA 1.292 56.617 55.300 0.042 0.000 1.110 140 M CB -1.259 31.354 32.600 0.022 0.000 1.374 140 M HN 0.254 nan 8.290 nan 0.000 0.411 141 E N -0.295 119.942 120.200 0.061 0.000 2.046 141 E HA -0.075 4.138 4.350 -0.229 0.000 0.190 141 E C 2.301 178.944 176.600 0.072 0.000 0.982 141 E CA 1.147 57.580 56.400 0.056 0.000 0.800 141 E CB -0.241 29.488 29.700 0.049 0.000 0.756 141 E HN 0.310 nan 8.360 nan 0.000 0.449 142 V N 2.273 122.241 119.914 0.090 0.000 2.302 142 V HA -0.158 3.825 4.120 -0.229 0.000 0.243 142 V C 1.702 177.848 176.094 0.087 0.000 1.036 142 V CA 1.467 63.863 62.300 0.160 0.000 1.020 142 V CB -0.509 31.417 31.823 0.172 0.000 0.657 142 V HN 0.138 nan 8.190 nan 0.000 0.453 143 N N -0.855 117.817 118.700 -0.048 0.000 2.459 143 N HA -0.056 4.547 4.740 -0.229 0.000 0.181 143 N C 1.124 176.335 175.510 -0.498 0.000 1.046 143 N CA 1.201 54.074 53.050 -0.295 0.000 0.904 143 N CB 0.046 38.400 38.487 -0.222 0.000 0.964 143 N HN 0.630 nan 8.380 nan 0.000 0.444 144 F N -0.948 118.791 119.950 -0.353 0.000 1.964 144 F HA 0.249 4.632 4.527 -0.240 0.000 0.248 144 F C 1.505 177.255 175.800 -0.083 0.000 1.051 144 F CA -0.288 57.541 58.000 -0.284 0.000 1.221 144 F CB -0.611 38.268 39.000 -0.202 0.000 1.497 144 F HN -0.235 nan 8.300 nan 0.000 0.653 145 L N 1.650 122.577 121.223 -0.493 0.000 2.013 145 L HA -0.176 4.026 4.340 -0.229 0.000 0.212 145 L C 2.835 179.538 176.870 -0.278 0.000 1.073 145 L CA 2.626 57.119 54.840 -0.578 0.000 0.753 145 L CB -1.200 40.733 42.059 -0.210 0.000 0.890 145 L HN 0.543 nan 8.230 nan 0.000 0.432 146 S N -2.098 113.589 115.700 -0.020 0.000 2.400 146 S HA -0.256 4.076 4.470 -0.229 0.000 0.232 146 S C 2.076 176.809 174.600 0.220 0.000 1.025 146 S CA 1.065 59.339 58.200 0.125 0.000 0.993 146 S CB -0.907 62.450 63.200 0.261 0.000 0.808 146 S HN 0.413 nan 8.310 nan 0.000 0.478 147 Y N 2.063 122.366 120.300 0.005 0.000 2.181 147 Y HA -0.014 4.395 4.550 -0.235 0.000 0.288 147 Y C 2.798 178.782 175.900 0.141 0.000 1.146 147 Y CA 0.302 58.468 58.100 0.110 0.000 1.164 147 Y CB -1.017 37.538 38.460 0.159 0.000 0.982 147 Y HN 0.153 nan 8.280 nan 0.000 0.515 148 V N -1.258 118.686 119.914 0.049 0.000 2.490 148 V HA -0.252 3.731 4.120 -0.229 0.000 0.250 148 V C 2.245 178.318 176.094 -0.036 0.000 1.061 148 V CA 1.451 63.666 62.300 -0.142 0.000 1.064 148 V CB -0.959 30.467 31.823 -0.660 0.000 0.670 148 V HN 0.205 nan 8.190 nan 0.000 0.461 149 V N -0.293 119.600 119.914 -0.035 0.000 2.283 149 V HA -0.211 3.771 4.120 -0.229 0.000 0.243 149 V C 2.320 178.428 176.094 0.024 0.000 1.039 149 V CA 1.826 64.119 62.300 -0.013 0.000 1.016 149 V CB -0.517 31.296 31.823 -0.017 0.000 0.650 149 V HN 0.415 nan 8.190 nan 0.000 0.449 150 L N -0.126 121.123 121.223 0.044 0.000 2.013 150 L HA -0.244 3.958 4.340 -0.229 0.000 0.212 150 L C 2.657 179.571 176.870 0.074 0.000 1.073 150 L CA 2.189 57.057 54.840 0.046 0.000 0.753 150 L CB -1.138 40.942 42.059 0.036 0.000 0.890 150 L HN 0.360 nan 8.230 nan 0.000 0.432 151 T N -0.637 114.000 114.554 0.138 0.000 2.684 151 T HA -0.169 4.043 4.350 -0.229 0.000 0.267 151 T C 1.975 176.759 174.700 0.139 0.000 1.036 151 T CA 1.539 63.755 62.100 0.194 0.000 1.148 151 T CB -0.249 68.844 68.868 0.376 0.000 0.863 151 T HN 0.083 nan 8.240 nan 0.000 0.436 152 V N 1.723 121.701 119.914 0.105 0.000 2.343 152 V HA -0.168 3.814 4.120 -0.229 0.000 0.247 152 V C 2.891 179.008 176.094 0.039 0.000 1.051 152 V CA 1.615 63.959 62.300 0.072 0.000 1.036 152 V CB -1.275 30.576 31.823 0.047 0.000 0.654 152 V HN 0.531 nan 8.190 nan 0.000 0.451 153 A N 0.002 122.837 122.820 0.024 0.000 1.908 153 A HA -0.154 4.028 4.320 -0.229 0.000 0.218 153 A C 2.313 179.892 177.584 -0.008 0.000 1.181 153 A CA 2.389 54.424 52.037 -0.002 0.000 0.627 153 A CB -0.634 18.357 19.000 -0.016 0.000 0.818 153 A HN 0.608 nan 8.150 nan 0.000 0.445 154 A N -1.544 121.282 122.820 0.010 0.000 2.081 154 A HA 0.295 4.478 4.320 -0.229 0.000 0.214 154 A C 1.930 179.515 177.584 0.002 0.000 1.158 154 A CA 0.971 53.007 52.037 -0.001 0.000 0.724 154 A CB -0.392 18.615 19.000 0.012 0.000 0.826 154 A HN 0.453 nan 8.150 nan 0.000 0.463 155 L N 0.684 121.921 121.223 0.024 0.000 2.013 155 L HA -0.093 4.110 4.340 -0.229 0.000 0.212 155 L C -0.730 176.123 176.870 -0.030 0.000 1.073 155 L CA 2.440 57.285 54.840 0.010 0.000 0.753 155 L CB -1.184 40.899 42.059 0.040 0.000 0.890 155 L HN 0.146 nan 8.230 nan 0.000 0.432 156 P HA -0.249 nan 4.420 nan 0.000 0.214 156 P C 2.066 179.341 177.300 -0.043 0.000 1.172 156 P CA 1.991 65.069 63.100 -0.036 0.000 0.925 156 P CB -0.115 31.566 31.700 -0.030 0.000 0.793 157 M N -1.852 117.723 119.600 -0.042 0.000 2.213 157 M HA -0.134 4.209 4.480 -0.229 0.000 0.263 157 M C 2.064 178.338 176.300 -0.044 0.000 1.062 157 M CA 1.556 56.828 55.300 -0.046 0.000 1.105 157 M CB -0.711 31.857 32.600 -0.054 0.000 1.385 157 M HN -0.077 nan 8.290 nan 0.000 0.417 158 L N -0.542 120.657 121.223 -0.039 0.000 2.217 158 L HA -0.174 4.028 4.340 -0.229 0.000 0.211 158 L C 2.231 179.066 176.870 -0.057 0.000 1.107 158 L CA 1.028 55.845 54.840 -0.038 0.000 0.783 158 L CB -0.465 41.580 42.059 -0.023 0.000 0.919 158 L HN 0.290 nan 8.230 nan 0.000 0.442 159 K N -0.209 120.147 120.400 -0.073 0.000 2.062 159 K HA -0.139 4.043 4.320 -0.229 0.000 0.205 159 K C 2.123 178.686 176.600 -0.062 0.000 1.051 159 K CA 1.038 57.272 56.287 -0.088 0.000 0.941 159 K CB -0.020 32.420 32.500 -0.100 0.000 0.719 159 K HN 0.359 nan 8.250 nan 0.000 0.440 160 Q N 0.262 120.032 119.800 -0.051 0.000 2.124 160 Q HA -0.112 4.091 4.340 -0.229 0.000 0.202 160 Q C 1.877 177.856 176.000 -0.036 0.000 0.977 160 Q CA 1.789 57.567 55.803 -0.041 0.000 0.850 160 Q CB -0.018 28.696 28.738 -0.039 0.000 0.901 160 Q HN 0.289 nan 8.270 nan 0.000 0.429 161 S N -0.215 115.463 115.700 -0.035 0.000 2.575 161 S HA 0.054 4.387 4.470 -0.229 0.000 0.215 161 S C 0.252 174.839 174.600 -0.023 0.000 0.966 161 S CA -0.256 57.928 58.200 -0.027 0.000 0.911 161 S CB 0.114 63.299 63.200 -0.025 0.000 0.780 161 S HN 0.244 nan 8.310 nan 0.000 0.514 162 N N 2.003 120.684 118.700 -0.032 0.000 2.707 162 N HA -0.113 4.489 4.740 -0.229 0.000 0.253 162 N C 0.420 175.919 175.510 -0.018 0.000 0.998 162 N CA 0.938 53.970 53.050 -0.030 0.000 0.751 162 N CB -1.528 36.946 38.487 -0.022 0.000 0.920 162 N HN 0.728 nan 8.380 nan 0.000 0.539 163 G N -1.362 107.426 108.800 -0.019 0.000 2.504 163 G HA2 0.617 4.439 3.960 -0.229 0.000 0.257 163 G HA3 0.617 4.439 3.960 -0.229 0.000 0.257 163 G C -0.394 174.508 174.900 0.004 0.000 1.451 163 G CA -0.086 45.011 45.100 -0.005 0.000 1.059 163 G HN 0.232 nan 8.290 nan 0.000 0.550 164 S N -1.062 114.645 115.700 0.011 0.000 2.548 164 S HA 0.486 4.818 4.470 -0.229 0.000 0.276 164 S C -0.769 173.843 174.600 0.019 0.000 1.129 164 S CA -0.323 57.888 58.200 0.019 0.000 0.931 164 S CB 1.709 64.916 63.200 0.011 0.000 1.068 164 S HN 0.449 nan 8.310 nan 0.000 0.480 165 I N 2.325 122.916 120.570 0.034 0.000 2.385 165 I HA 0.495 4.527 4.170 -0.229 0.000 0.294 165 I C -0.837 175.256 176.117 -0.039 0.000 0.988 165 I CA -0.716 60.591 61.300 0.013 0.000 1.265 165 I CB 1.476 39.519 38.000 0.071 0.000 1.388 165 I HN 0.270 nan 8.210 nan 0.000 0.480 166 V N 7.071 126.936 119.914 -0.082 0.000 2.483 166 V HA 0.386 4.369 4.120 -0.229 0.000 0.297 166 V C -0.386 175.617 176.094 -0.152 0.000 1.027 166 V CA -0.641 61.598 62.300 -0.101 0.000 0.855 166 V CB 1.995 33.772 31.823 -0.076 0.000 0.995 166 V HN 0.372 nan 8.190 nan 0.000 0.424 167 V N 5.683 125.501 119.914 -0.160 0.000 2.376 167 V HA 0.375 4.358 4.120 -0.229 0.000 0.287 167 V C -0.127 175.935 176.094 -0.053 0.000 1.015 167 V CA -0.639 61.564 62.300 -0.161 0.000 0.834 167 V CB 1.947 33.559 31.823 -0.352 0.000 1.001 167 V HN 0.621 nan 8.190 nan 0.000 0.428 168 V N 4.394 124.317 119.914 0.014 0.000 2.432 168 V HA 0.486 4.468 4.120 -0.229 0.000 0.271 168 V C 0.530 176.647 176.094 0.038 0.000 1.046 168 V CA 0.540 62.855 62.300 0.025 0.000 0.945 168 V CB 1.134 32.975 31.823 0.031 0.000 0.992 168 V HN 0.922 nan 8.190 nan 0.000 0.471 169 S N 3.368 119.082 115.700 0.023 0.000 3.137 169 S HA 0.873 5.206 4.470 -0.229 0.000 0.292 169 S C -0.400 174.235 174.600 0.058 0.000 1.041 169 S CA -0.285 57.917 58.200 0.004 0.000 0.956 169 S CB 2.016 65.201 63.200 -0.025 0.000 1.360 169 S HN 0.790 nan 8.310 nan 0.000 0.690 170 S N -0.242 115.494 115.700 0.060 0.000 2.588 170 S HA 0.422 4.754 4.470 -0.229 0.000 0.269 170 S C 0.589 175.259 174.600 0.117 0.000 1.157 170 S CA -0.787 57.493 58.200 0.132 0.000 0.824 170 S CB 0.793 64.155 63.200 0.270 0.000 1.126 170 S HN 0.584 nan 8.310 nan 0.000 0.464 171 L N 0.904 122.212 121.223 0.142 0.000 2.127 171 L HA -0.142 4.061 4.340 -0.229 0.000 0.211 171 L C 2.533 179.576 176.870 0.287 0.000 1.089 171 L CA 1.729 56.676 54.840 0.178 0.000 0.757 171 L CB -0.613 41.562 42.059 0.193 0.000 0.899 171 L HN 0.927 nan 8.230 nan 0.000 0.434 172 A N -0.168 122.852 122.820 0.334 0.000 2.168 172 A HA -0.001 4.181 4.320 -0.229 0.000 0.215 172 A C 2.080 179.883 177.584 0.364 0.000 1.152 172 A CA 1.273 53.586 52.037 0.460 0.000 0.716 172 A CB -0.624 18.680 19.000 0.507 0.000 0.794 172 A HN 0.439 nan 8.150 nan 0.000 0.465 173 G N -1.764 107.105 108.800 0.116 0.000 3.189 173 G HA2 0.211 4.034 3.960 -0.229 0.000 0.225 173 G HA3 0.211 4.034 3.960 -0.229 0.000 0.225 173 G C 1.196 175.653 174.900 -0.738 0.000 1.159 173 G CA 0.064 45.052 45.100 -0.187 0.000 0.763 173 G HN 0.281 nan 8.290 nan 0.000 0.549 174 K N -0.368 119.772 120.400 -0.434 0.000 2.462 174 K HA 0.240 4.422 4.320 -0.229 0.000 0.201 174 K C 0.612 177.095 176.600 -0.195 0.000 1.268 174 K CA 0.388 56.414 56.287 -0.435 0.000 0.933 174 K CB 1.138 33.526 32.500 -0.186 0.000 1.162 174 K HN 0.312 nan 8.250 nan 0.000 0.527 175 V N -2.067 117.868 119.914 0.035 0.000 3.158 175 V HA 0.860 4.843 4.120 -0.229 0.000 0.311 175 V C -1.340 174.821 176.094 0.112 0.000 1.181 175 V CA -1.188 61.150 62.300 0.063 0.000 1.054 175 V CB 1.813 33.557 31.823 -0.132 0.000 1.085 175 V HN 0.013 nan 8.190 nan 0.000 0.446 176 A N 1.305 124.052 122.820 -0.122 0.000 2.276 176 A HA 0.877 5.059 4.320 -0.229 0.000 0.316 176 A C -1.312 176.087 177.584 -0.309 0.000 1.229 176 A CA -0.374 51.594 52.037 -0.115 0.000 0.851 176 A CB 0.226 19.154 19.000 -0.121 0.000 1.165 176 A HN 0.957 nan 8.150 nan 0.000 0.513 177 Y N 2.253 122.587 120.300 0.057 0.000 2.512 177 Y HA 0.556 4.967 4.550 -0.231 0.000 0.348 177 Y C -1.999 173.913 175.900 0.020 0.000 0.990 177 Y CA -2.003 56.120 58.100 0.038 0.000 1.033 177 Y CB 1.968 40.458 38.460 0.050 0.000 1.259 177 Y HN 0.562 nan 8.280 nan 0.000 0.461 178 P HA 0.260 nan 4.420 nan 0.000 0.277 178 P C -0.187 177.165 177.300 0.087 0.000 1.240 178 P CA -0.168 62.989 63.100 0.095 0.000 0.798 178 P CB 1.261 33.004 31.700 0.072 0.000 0.979 179 M N -1.232 118.404 119.600 0.061 0.000 2.961 179 M HA -0.182 4.161 4.480 -0.229 0.000 0.198 179 M C 0.269 176.606 176.300 0.062 0.000 0.610 179 M CA 1.090 56.419 55.300 0.049 0.000 0.755 179 M CB -2.276 30.340 32.600 0.026 0.000 2.707 179 M HN 0.285 nan 8.290 nan 0.000 0.299 180 V N -3.502 116.464 119.914 0.087 0.000 2.792 180 V HA 0.772 4.755 4.120 -0.229 0.000 0.360 180 V C 1.188 177.366 176.094 0.140 0.000 1.306 180 V CA 0.197 62.567 62.300 0.118 0.000 1.245 180 V CB 0.221 32.099 31.823 0.092 0.000 1.382 180 V HN 0.332 nan 8.190 nan 0.000 0.636 181 A N 1.792 124.654 122.820 0.070 0.000 1.845 181 A HA 0.097 4.279 4.320 -0.229 0.000 0.215 181 A C 2.428 179.963 177.584 -0.083 0.000 1.195 181 A CA 2.546 54.557 52.037 -0.042 0.000 0.616 181 A CB -0.867 18.049 19.000 -0.139 0.000 0.832 181 A HN 1.329 nan 8.150 nan 0.000 0.443 182 A N -1.649 121.111 122.820 -0.100 0.000 1.883 182 A HA -0.152 4.031 4.320 -0.229 0.000 0.217 182 A C 2.183 179.714 177.584 -0.089 0.000 1.186 182 A CA 1.829 53.745 52.037 -0.201 0.000 0.624 182 A CB -0.974 17.734 19.000 -0.486 0.000 0.822 182 A HN 0.796 nan 8.150 nan 0.000 0.444 183 Y N 1.177 121.424 120.300 -0.089 0.000 2.128 183 Y HA -0.242 4.173 4.550 -0.226 0.000 0.284 183 Y C 2.771 178.673 175.900 0.003 0.000 1.154 183 Y CA 2.096 60.186 58.100 -0.017 0.000 1.149 183 Y CB -0.369 38.117 38.460 0.044 0.000 0.976 183 Y HN 0.301 nan 8.280 nan 0.000 0.505 184 S N 0.345 116.143 115.700 0.164 0.000 2.356 184 S HA -0.213 4.119 4.470 -0.229 0.000 0.223 184 S C 2.275 176.911 174.600 0.060 0.000 1.032 184 S CA 1.051 59.345 58.200 0.157 0.000 1.005 184 S CB -0.913 62.404 63.200 0.195 0.000 0.867 184 S HN 0.667 nan 8.310 nan 0.000 0.449 185 A N 1.848 124.609 122.820 -0.098 0.000 1.917 185 A HA -0.192 3.990 4.320 -0.229 0.000 0.219 185 A C 2.390 179.879 177.584 -0.158 0.000 1.182 185 A CA 2.383 54.318 52.037 -0.171 0.000 0.633 185 A CB -1.105 17.762 19.000 -0.222 0.000 0.819 185 A HN 0.658 nan 8.150 nan 0.000 0.448 186 S N -0.755 114.830 115.700 -0.191 0.000 2.387 186 S HA -0.123 4.209 4.470 -0.229 0.000 0.226 186 S C 1.868 176.326 174.600 -0.237 0.000 1.026 186 S CA 1.268 59.325 58.200 -0.239 0.000 0.972 186 S CB -0.191 62.883 63.200 -0.209 0.000 0.814 186 S HN 0.441 nan 8.310 nan 0.000 0.477 187 K N 1.058 121.315 120.400 -0.238 0.000 2.025 187 K HA 0.147 4.329 4.320 -0.229 0.000 0.207 187 K C 1.719 178.272 176.600 -0.079 0.000 1.049 187 K CA 0.982 57.152 56.287 -0.196 0.000 0.933 187 K CB -1.086 31.261 32.500 -0.256 0.000 0.714 187 K HN 0.489 nan 8.250 nan 0.000 0.438 188 F N 1.607 121.457 119.950 -0.166 0.000 2.120 188 F HA -0.271 4.119 4.527 -0.228 0.000 0.300 188 F C 2.439 178.137 175.800 -0.170 0.000 1.095 188 F CA 1.471 59.392 58.000 -0.133 0.000 1.249 188 F CB -0.369 38.550 39.000 -0.135 0.000 0.995 188 F HN 0.055 nan 8.300 nan 0.000 0.480 189 A N 0.124 122.871 122.820 -0.122 0.000 1.902 189 A HA -0.148 4.034 4.320 -0.229 0.000 0.217 189 A C 2.185 179.630 177.584 -0.231 0.000 1.181 189 A CA 1.438 53.219 52.037 -0.426 0.000 0.623 189 A CB -1.087 17.280 19.000 -1.054 0.000 0.818 189 A HN 0.384 nan 8.150 nan 0.000 0.443 190 L N -0.417 120.808 121.223 0.002 0.000 2.013 190 L HA -0.260 3.943 4.340 -0.229 0.000 0.212 190 L C 2.495 179.589 176.870 0.373 0.000 1.073 190 L CA 1.808 56.903 54.840 0.425 0.000 0.753 190 L CB -0.701 41.514 42.059 0.259 0.000 0.890 190 L HN 0.413 nan 8.230 nan 0.000 0.432 191 D N 0.125 120.599 120.400 0.124 0.000 2.103 191 D HA -0.169 4.334 4.640 -0.229 0.000 0.190 191 D C 2.091 178.441 176.300 0.084 0.000 0.997 191 D CA 1.729 55.765 54.000 0.061 0.000 0.833 191 D CB -0.343 40.403 40.800 -0.090 0.000 0.961 191 D HN 0.231 nan 8.370 nan 0.000 0.447 192 G N -0.569 108.267 108.800 0.060 0.000 2.459 192 G HA2 -0.300 3.523 3.960 -0.229 0.000 0.217 192 G HA3 -0.300 3.523 3.960 -0.229 0.000 0.217 192 G C 1.746 176.685 174.900 0.065 0.000 1.183 192 G CA 0.842 45.968 45.100 0.043 0.000 0.776 192 G HN 0.391 nan 8.290 nan 0.000 0.552 193 F N 0.310 120.260 119.950 0.000 0.000 2.075 193 F HA 0.057 4.486 4.527 -0.163 0.000 0.297 193 F C 2.380 178.075 175.800 -0.175 0.000 1.113 193 F CA 1.533 59.487 58.000 -0.076 0.000 1.218 193 F CB -0.065 38.935 39.000 -0.001 0.000 0.984 193 F HN 0.122 nan 8.300 nan 0.000 0.472 194 F N -0.109 119.877 119.950 0.059 0.000 2.206 194 F HA -0.125 4.257 4.527 -0.243 0.000 0.298 194 F C 2.583 178.273 175.800 -0.183 0.000 1.090 194 F CA 1.262 59.209 58.000 -0.088 0.000 1.323 194 F CB -0.921 38.132 39.000 0.088 0.000 1.028 194 F HN -0.146 nan 8.300 nan 0.000 0.492 195 S N -0.642 115.076 115.700 0.030 0.000 2.359 195 S HA -0.245 4.087 4.470 -0.229 0.000 0.224 195 S C 2.250 176.747 174.600 -0.171 0.000 1.035 195 S CA 1.483 59.648 58.200 -0.059 0.000 1.018 195 S CB -0.724 62.454 63.200 -0.037 0.000 0.876 195 S HN 0.376 nan 8.310 nan 0.000 0.448 196 S N 0.954 116.519 115.700 -0.225 0.000 2.383 196 S HA -0.074 4.258 4.470 -0.229 0.000 0.229 196 S C 1.781 176.128 174.600 -0.422 0.000 1.030 196 S CA 0.811 58.832 58.200 -0.298 0.000 1.002 196 S CB -0.350 62.679 63.200 -0.285 0.000 0.829 196 S HN 0.299 nan 8.310 nan 0.000 0.467 197 I N 1.742 121.962 120.570 -0.583 0.000 2.315 197 I HA -0.040 3.992 4.170 -0.229 0.000 0.248 197 I C 2.570 178.244 176.117 -0.738 0.000 1.117 197 I CA 1.082 61.934 61.300 -0.746 0.000 1.404 197 I CB -1.346 36.107 38.000 -0.912 0.000 1.071 197 I HN 0.397 nan 8.210 nan 0.000 0.419 198 R N 1.228 121.461 120.500 -0.445 0.000 2.112 198 R HA -0.260 3.942 4.340 -0.229 0.000 0.242 198 R C 2.215 178.392 176.300 -0.205 0.000 1.137 198 R CA 2.033 57.977 56.100 -0.261 0.000 0.944 198 R CB -0.061 30.171 30.300 -0.112 0.000 0.857 198 R HN 0.095 nan 8.270 nan 0.000 0.435 199 K N 0.504 120.773 120.400 -0.218 0.000 2.103 199 K HA -0.147 4.035 4.320 -0.229 0.000 0.207 199 K C 1.930 178.425 176.600 -0.176 0.000 1.048 199 K CA 1.905 58.080 56.287 -0.186 0.000 0.930 199 K CB -0.026 32.331 32.500 -0.238 0.000 0.716 199 K HN 0.391 nan 8.250 nan 0.000 0.444 200 E N -0.819 119.232 120.200 -0.248 0.000 2.051 200 E HA -0.186 4.026 4.350 -0.229 0.000 0.192 200 E C 1.747 178.373 176.600 0.044 0.000 0.991 200 E CA 1.101 57.408 56.400 -0.154 0.000 0.799 200 E CB -0.223 29.346 29.700 -0.218 0.000 0.748 200 E HN 0.306 nan 8.360 nan 0.000 0.449 201 Y N 1.347 121.606 120.300 -0.068 0.000 2.256 201 Y HA -0.145 4.323 4.550 -0.138 0.000 0.288 201 Y C 2.607 178.492 175.900 -0.026 0.000 1.155 201 Y CA 0.508 58.585 58.100 -0.038 0.000 1.203 201 Y CB -0.876 37.566 38.460 -0.030 0.000 0.980 201 Y HN -0.048 nan 8.280 nan 0.000 0.530 202 S N -0.081 115.688 115.700 0.115 0.000 2.348 202 S HA -0.169 4.163 4.470 -0.229 0.000 0.221 202 S C 2.360 177.001 174.600 0.068 0.000 1.033 202 S CA 1.741 59.980 58.200 0.065 0.000 1.010 202 S CB -0.869 62.343 63.200 0.019 0.000 0.891 202 S HN 0.392 nan 8.310 nan 0.000 0.442 203 V N 1.713 121.668 119.914 0.067 0.000 2.237 203 V HA -0.107 3.875 4.120 -0.229 0.000 0.245 203 V C 2.020 178.160 176.094 0.077 0.000 1.046 203 V CA 1.983 64.338 62.300 0.090 0.000 1.007 203 V CB -1.579 30.314 31.823 0.117 0.000 0.638 203 V HN 0.570 nan 8.190 nan 0.000 0.445 204 S N -0.195 115.553 115.700 0.080 0.000 2.720 204 S HA 0.132 4.464 4.470 -0.229 0.000 0.222 204 S C 0.974 175.603 174.600 0.049 0.000 0.958 204 S CA 0.239 58.480 58.200 0.067 0.000 0.943 204 S CB -0.795 62.452 63.200 0.078 0.000 0.779 204 S HN 0.702 nan 8.310 nan 0.000 0.526 205 R N -0.306 120.226 120.500 0.053 0.000 3.405 205 R HA -0.114 4.088 4.340 -0.229 0.000 0.258 205 R C -0.936 175.360 176.300 -0.007 0.000 1.030 205 R CA 0.449 56.566 56.100 0.029 0.000 0.691 205 R CB -2.509 27.803 30.300 0.020 0.000 1.093 205 R HN 0.374 nan 8.270 nan 0.000 0.448 206 V N 1.522 121.420 119.914 -0.026 0.000 2.488 206 V HA 0.036 4.018 4.120 -0.229 0.000 0.277 206 V C 0.995 177.009 176.094 -0.134 0.000 1.046 206 V CA -0.198 62.002 62.300 -0.167 0.000 0.986 206 V CB 1.426 32.958 31.823 -0.485 0.000 0.989 206 V HN 0.231 nan 8.190 nan 0.000 0.475 207 N N 5.019 123.649 118.700 -0.117 0.000 3.324 207 N HA 0.195 4.797 4.740 -0.229 0.000 0.302 207 N C -0.949 174.520 175.510 -0.070 0.000 1.360 207 N CA 0.073 53.086 53.050 -0.062 0.000 1.190 207 N CB 0.278 38.742 38.487 -0.038 0.000 1.462 207 N HN 0.401 nan 8.380 nan 0.000 0.532 208 V N 1.173 121.035 119.914 -0.086 0.000 2.483 208 V HA 0.352 4.334 4.120 -0.229 0.000 0.297 208 V C 0.050 176.189 176.094 0.075 0.000 1.027 208 V CA -1.032 61.243 62.300 -0.041 0.000 0.855 208 V CB 1.449 33.196 31.823 -0.127 0.000 0.995 208 V HN 0.490 nan 8.190 nan 0.000 0.424 209 S N 6.056 121.793 115.700 0.061 0.000 2.565 209 S HA 0.663 4.996 4.470 -0.229 0.000 0.276 209 S C -0.504 174.150 174.600 0.090 0.000 1.326 209 S CA -0.428 57.815 58.200 0.071 0.000 1.045 209 S CB 0.697 63.917 63.200 0.033 0.000 0.918 209 S HN 0.527 nan 8.310 nan 0.000 0.505 210 I N 2.697 123.319 120.570 0.087 0.000 2.382 210 I HA 0.269 4.301 4.170 -0.229 0.000 0.286 210 I C -0.308 175.815 176.117 0.009 0.000 1.002 210 I CA -0.395 60.945 61.300 0.067 0.000 1.135 210 I CB 1.929 39.993 38.000 0.108 0.000 1.288 210 I HN 0.625 nan 8.210 nan 0.000 0.448 211 T N 7.170 121.708 114.554 -0.027 0.000 2.772 211 T HA 0.409 4.622 4.350 -0.229 0.000 0.288 211 T C -0.511 174.146 174.700 -0.071 0.000 0.994 211 T CA -0.361 61.706 62.100 -0.055 0.000 0.951 211 T CB 1.211 70.038 68.868 -0.068 0.000 0.933 211 T HN 0.197 nan 8.240 nan 0.000 0.447 212 L N 4.516 125.703 121.223 -0.059 0.000 2.275 212 L HA 0.546 4.748 4.340 -0.229 0.000 0.288 212 L C -0.747 176.096 176.870 -0.045 0.000 1.046 212 L CA -0.445 54.367 54.840 -0.046 0.000 0.805 212 L CB 0.189 42.242 42.059 -0.010 0.000 1.193 212 L HN 0.730 nan 8.230 nan 0.000 0.426 213 C N 4.805 124.087 119.300 -0.030 0.000 2.281 213 C HA 0.568 4.890 4.460 -0.229 0.000 0.325 213 C C 0.061 175.084 174.990 0.055 0.000 1.282 213 C CA -1.132 57.880 59.018 -0.010 0.000 1.640 213 C CB 0.660 28.382 27.740 -0.030 0.000 2.288 213 C HN 0.540 nan 8.230 nan 0.000 0.507 214 V N 5.632 125.626 119.914 0.134 0.000 2.277 214 V HA 0.296 4.279 4.120 -0.229 0.000 0.269 214 V C 0.004 176.204 176.094 0.177 0.000 1.036 214 V CA -0.024 62.376 62.300 0.167 0.000 0.821 214 V CB 0.143 32.112 31.823 0.244 0.000 1.052 214 V HN 0.711 nan 8.190 nan 0.000 0.462 215 L N 4.004 125.313 121.223 0.142 0.000 2.307 215 L HA 0.698 4.901 4.340 -0.229 0.000 0.282 215 L C 1.155 178.100 176.870 0.125 0.000 1.051 215 L CA -0.148 54.789 54.840 0.161 0.000 0.804 215 L CB 1.285 43.429 42.059 0.143 0.000 1.197 215 L HN 0.654 nan 8.230 nan 0.000 0.431 216 G N 1.931 110.795 108.800 0.107 0.000 2.508 216 G HA2 0.335 4.157 3.960 -0.229 0.000 0.278 216 G HA3 0.335 4.157 3.960 -0.229 0.000 0.278 216 G C -0.562 174.364 174.900 0.043 0.000 1.389 216 G CA -0.781 44.346 45.100 0.046 0.000 1.050 216 G HN 0.434 nan 8.290 nan 0.000 0.522 217 L N 0.551 121.771 121.223 -0.004 0.000 2.615 217 L HA 0.190 4.393 4.340 -0.229 0.000 0.271 217 L C -0.302 176.592 176.870 0.041 0.000 1.183 217 L CA 0.053 54.889 54.840 -0.006 0.000 0.933 217 L CB -0.229 41.807 42.059 -0.037 0.000 1.199 217 L HN 0.112 nan 8.230 nan 0.000 0.487 218 I N 4.323 124.927 120.570 0.056 0.000 2.493 218 I HA 0.228 4.260 4.170 -0.229 0.000 0.298 218 I C -0.068 176.077 176.117 0.046 0.000 0.998 218 I CA -0.783 60.567 61.300 0.083 0.000 1.137 218 I CB 1.507 39.564 38.000 0.096 0.000 1.310 218 I HN 0.603 nan 8.210 nan 0.000 0.445 219 D N 2.942 123.372 120.400 0.050 0.000 2.801 219 D HA 0.034 4.536 4.640 -0.229 0.000 0.232 219 D C 0.448 176.763 176.300 0.025 0.000 1.128 219 D CA -0.374 53.645 54.000 0.030 0.000 1.003 219 D CB -0.530 40.290 40.800 0.033 0.000 1.110 219 D HN 0.548 nan 8.370 nan 0.000 0.477 220 T N -2.567 111.998 114.554 0.018 0.000 2.899 220 T HA 0.168 4.381 4.350 -0.229 0.000 0.284 220 T C 1.263 175.966 174.700 0.005 0.000 1.004 220 T CA -0.754 61.353 62.100 0.012 0.000 1.043 220 T CB 1.636 70.511 68.868 0.012 0.000 1.013 220 T HN 0.362 nan 8.240 nan 0.000 0.518 221 E N 0.718 120.920 120.200 0.003 0.000 2.268 221 E HA -0.122 4.090 4.350 -0.229 0.000 0.195 221 E C 1.389 177.987 176.600 -0.004 0.000 0.995 221 E CA 1.051 57.451 56.400 -0.000 0.000 0.836 221 E CB -0.636 29.064 29.700 -0.000 0.000 0.763 221 E HN 0.675 nan 8.360 nan 0.000 0.491 222 T N 0.683 115.235 114.554 -0.003 0.000 2.978 222 T HA 0.104 4.316 4.350 -0.229 0.000 0.262 222 T C 1.971 176.660 174.700 -0.019 0.000 1.063 222 T CA 0.900 62.996 62.100 -0.007 0.000 1.140 222 T CB 0.010 68.879 68.868 0.002 0.000 0.886 222 T HN 0.382 nan 8.240 nan 0.000 0.470 223 A N 2.272 125.081 122.820 -0.020 0.000 1.854 223 A HA 0.013 4.196 4.320 -0.229 0.000 0.214 223 A C 2.266 179.829 177.584 -0.034 0.000 1.192 223 A CA 1.141 53.157 52.037 -0.036 0.000 0.611 223 A CB -0.535 18.448 19.000 -0.030 0.000 0.832 223 A HN 0.287 nan 8.150 nan 0.000 0.442 224 M N 0.007 119.595 119.600 -0.021 0.000 2.279 224 M HA -0.103 4.240 4.480 -0.229 0.000 0.264 224 M C 1.790 178.079 176.300 -0.019 0.000 1.062 224 M CA 1.315 56.604 55.300 -0.018 0.000 1.099 224 M CB -1.170 31.424 32.600 -0.009 0.000 1.394 224 M HN 0.393 nan 8.290 nan 0.000 0.426 225 K N 0.264 120.653 120.400 -0.019 0.000 2.057 225 K HA -0.007 4.175 4.320 -0.229 0.000 0.206 225 K C 1.997 178.582 176.600 -0.024 0.000 1.050 225 K CA 1.434 57.710 56.287 -0.018 0.000 0.935 225 K CB -0.096 32.395 32.500 -0.015 0.000 0.715 225 K HN 0.304 nan 8.250 nan 0.000 0.439 226 A N 0.565 123.365 122.820 -0.034 0.000 2.123 226 A HA 0.007 4.189 4.320 -0.229 0.000 0.214 226 A C 1.946 179.502 177.584 -0.046 0.000 1.152 226 A CA 0.600 52.611 52.037 -0.043 0.000 0.728 226 A CB 0.161 19.126 19.000 -0.058 0.000 0.814 226 A HN 0.054 nan 8.150 nan 0.000 0.464 227 V N -0.001 119.887 119.914 -0.044 0.000 3.471 227 V HA 0.023 4.006 4.120 -0.229 0.000 0.258 227 V C 0.845 176.920 176.094 -0.031 0.000 1.192 227 V CA 0.543 62.816 62.300 -0.045 0.000 1.116 227 V CB 0.018 31.811 31.823 -0.050 0.000 0.792 227 V HN 0.397 nan 8.190 nan 0.000 0.459 228 S N 1.078 116.764 115.700 -0.024 0.000 2.506 228 S HA 0.389 4.721 4.470 -0.229 0.000 0.291 228 S C 1.278 175.869 174.600 -0.015 0.000 1.230 228 S CA 0.824 59.013 58.200 -0.017 0.000 1.107 228 S CB 0.201 63.392 63.200 -0.014 0.000 0.942 228 S HN 0.807 nan 8.310 nan 0.000 0.502 229 G N 3.381 112.174 108.800 -0.013 0.000 2.659 229 G HA2 -0.266 3.556 3.960 -0.229 0.000 0.212 229 G HA3 -0.266 3.556 3.960 -0.229 0.000 0.212 229 G C 0.783 175.677 174.900 -0.009 0.000 1.226 229 G CA 0.225 45.319 45.100 -0.009 0.000 0.739 229 G HN 0.586 nan 8.290 nan 0.000 0.528 230 I N 2.017 122.580 120.570 -0.012 0.000 2.202 230 I HA 0.389 4.421 4.170 -0.229 0.000 0.242 230 I C 1.687 177.795 176.117 -0.015 0.000 1.091 230 I CA 2.211 63.504 61.300 -0.012 0.000 1.368 230 I CB -0.130 37.861 38.000 -0.015 0.000 1.058 230 I HN 0.678 nan 8.210 nan 0.000 0.410 231 V N -0.511 119.388 119.914 -0.024 0.000 2.487 231 V HA 0.694 4.676 4.120 -0.229 0.000 0.298 231 V C -0.147 175.930 176.094 -0.027 0.000 1.028 231 V CA -0.628 61.654 62.300 -0.030 0.000 0.860 231 V CB 0.238 32.030 31.823 -0.053 0.000 0.991 231 V HN 0.329 nan 8.190 nan 0.000 0.427 232 H N 3.063 122.120 119.070 -0.021 0.000 2.641 232 H HA 1.052 5.471 4.556 -0.229 0.000 0.295 232 H C -0.251 175.065 175.328 -0.021 0.000 1.070 232 H CA 0.367 56.404 56.048 -0.017 0.000 1.257 232 H CB 1.136 30.892 29.762 -0.010 0.000 1.393 232 H HN 2.472 nan 8.280 nan 0.000 0.464 233 M N 1.138 120.723 119.600 -0.025 0.000 2.643 233 M HA 0.635 4.978 4.480 -0.229 0.000 0.276 233 M C -0.665 175.621 176.300 -0.024 0.000 1.200 233 M CA -0.886 54.397 55.300 -0.027 0.000 0.863 233 M CB 1.258 33.833 32.600 -0.042 0.000 1.711 233 M HN 0.906 nan 8.290 nan 0.000 0.492 234 Q N 1.424 121.211 119.800 -0.022 0.000 2.293 234 Q HA 0.799 5.002 4.340 -0.229 0.000 0.251 234 Q C -0.011 175.981 176.000 -0.014 0.000 0.930 234 Q CA 0.131 55.924 55.803 -0.016 0.000 0.893 234 Q CB 1.462 30.190 28.738 -0.016 0.000 1.215 234 Q HN 1.621 nan 8.270 nan 0.000 0.425 235 A N 2.694 125.513 122.820 -0.002 0.000 2.260 235 A HA 0.688 4.870 4.320 -0.229 0.000 0.314 235 A C -0.451 177.152 177.584 0.033 0.000 1.257 235 A CA -0.303 51.742 52.037 0.013 0.000 0.871 235 A CB 0.831 19.840 19.000 0.015 0.000 1.166 235 A HN 0.860 nan 8.150 nan 0.000 0.522 236 A N 4.639 127.491 122.820 0.054 0.000 2.406 236 A HA 0.614 4.796 4.320 -0.229 0.000 0.243 236 A C -2.164 175.520 177.584 0.166 0.000 1.082 236 A CA -1.218 50.883 52.037 0.108 0.000 0.786 236 A CB -0.363 18.715 19.000 0.131 0.000 1.029 236 A HN 0.655 nan 8.150 nan 0.000 0.495 237 P HA 0.065 nan 4.420 nan 0.000 0.269 237 P C -0.099 177.273 177.300 0.121 0.000 1.209 237 P CA -0.041 63.141 63.100 0.135 0.000 0.776 237 P CB 0.657 32.436 31.700 0.133 0.000 0.876 238 K N 1.632 122.074 120.400 0.070 0.000 2.305 238 K HA -0.070 4.113 4.320 -0.229 0.000 0.199 238 K C 1.064 177.676 176.600 0.020 0.000 1.047 238 K CA 1.000 57.305 56.287 0.030 0.000 0.976 238 K CB -0.205 32.313 32.500 0.030 0.000 0.765 238 K HN 0.197 nan 8.250 nan 0.000 0.474 239 E N 1.861 122.107 120.200 0.076 0.000 2.047 239 E HA -0.148 4.064 4.350 -0.229 0.000 0.191 239 E C 1.677 178.334 176.600 0.095 0.000 0.987 239 E CA 1.299 57.806 56.400 0.178 0.000 0.799 239 E CB -0.086 29.726 29.700 0.186 0.000 0.752 239 E HN 0.317 nan 8.360 nan 0.000 0.449 240 E N 0.110 120.312 120.200 0.004 0.000 2.158 240 E HA -0.068 4.144 4.350 -0.229 0.000 0.191 240 E C 1.901 178.236 176.600 -0.443 0.000 0.982 240 E CA 0.524 56.860 56.400 -0.106 0.000 0.823 240 E CB -0.608 29.141 29.700 0.080 0.000 0.766 240 E HN 0.292 nan 8.360 nan 0.000 0.468 241 C N 0.543 119.488 119.300 -0.592 0.000 2.413 241 C HA -0.161 4.161 4.460 -0.229 0.000 0.277 241 C C 2.744 177.412 174.990 -0.536 0.000 1.228 241 C CA 1.487 59.931 59.018 -0.956 0.000 1.731 241 C CB -1.058 26.396 27.740 -0.476 0.000 2.042 241 C HN 0.498 nan 8.230 nan 0.000 0.468 242 A N -0.178 122.454 122.820 -0.314 0.000 1.883 242 A HA -0.146 4.037 4.320 -0.229 0.000 0.217 242 A C 2.094 179.448 177.584 -0.383 0.000 1.186 242 A CA 2.000 53.893 52.037 -0.241 0.000 0.624 242 A CB -0.945 18.025 19.000 -0.050 0.000 0.822 242 A HN 0.636 nan 8.150 nan 0.000 0.444 243 L N -0.263 120.589 121.223 -0.618 0.000 2.012 243 L HA -0.180 4.023 4.340 -0.229 0.000 0.210 243 L C 2.349 178.956 176.870 -0.438 0.000 1.073 243 L CA 2.279 56.745 54.840 -0.624 0.000 0.748 243 L CB -0.536 41.161 42.059 -0.603 0.000 0.891 243 L HN 0.356 nan 8.230 nan 0.000 0.431 244 E N -0.161 119.802 120.200 -0.394 0.000 2.085 244 E HA -0.234 3.979 4.350 -0.229 0.000 0.194 244 E C 2.285 178.714 176.600 -0.284 0.000 0.994 244 E CA 1.875 58.087 56.400 -0.314 0.000 0.801 244 E CB -0.400 29.127 29.700 -0.288 0.000 0.743 244 E HN 0.601 nan 8.360 nan 0.000 0.453 245 I N 0.748 121.152 120.570 -0.276 0.000 2.226 245 I HA -0.248 3.784 4.170 -0.229 0.000 0.245 245 I C 2.409 178.404 176.117 -0.202 0.000 1.100 245 I CA 0.858 62.037 61.300 -0.202 0.000 1.374 245 I CB -0.272 37.631 38.000 -0.161 0.000 1.057 245 I HN 0.033 nan 8.210 nan 0.000 0.413 246 I N 0.628 121.056 120.570 -0.237 0.000 2.226 246 I HA -0.277 3.755 4.170 -0.229 0.000 0.245 246 I C 2.480 178.407 176.117 -0.317 0.000 1.100 246 I CA 1.456 62.627 61.300 -0.215 0.000 1.374 246 I CB -0.498 37.394 38.000 -0.180 0.000 1.057 246 I HN 0.198 nan 8.210 nan 0.000 0.413 247 K N 0.979 121.057 120.400 -0.537 0.000 2.026 247 K HA -0.111 4.071 4.320 -0.229 0.000 0.208 247 K C 2.229 178.639 176.600 -0.317 0.000 1.048 247 K CA 1.544 57.398 56.287 -0.722 0.000 0.929 247 K CB -0.576 31.422 32.500 -0.836 0.000 0.713 247 K HN 0.430 nan 8.250 nan 0.000 0.439 248 G N 0.862 109.520 108.800 -0.237 0.000 2.450 248 G HA2 -0.238 3.584 3.960 -0.229 0.000 0.220 248 G HA3 -0.238 3.584 3.960 -0.229 0.000 0.220 248 G C 1.498 176.334 174.900 -0.107 0.000 1.130 248 G CA 1.136 46.144 45.100 -0.154 0.000 0.760 248 G HN 0.439 nan 8.290 nan 0.000 0.557 249 G N 0.644 109.381 108.800 -0.104 0.000 2.426 249 G HA2 0.208 4.030 3.960 -0.229 0.000 0.214 249 G HA3 0.208 4.030 3.960 -0.229 0.000 0.214 249 G C 2.020 176.909 174.900 -0.019 0.000 1.156 249 G CA 1.242 46.308 45.100 -0.057 0.000 0.802 249 G HN 0.571 nan 8.290 nan 0.000 0.534 250 A N 0.951 123.766 122.820 -0.009 0.000 1.883 250 A HA 0.064 4.246 4.320 -0.229 0.000 0.217 250 A C 2.213 179.844 177.584 0.078 0.000 1.186 250 A CA 1.149 53.233 52.037 0.078 0.000 0.624 250 A CB -0.456 18.674 19.000 0.217 0.000 0.822 250 A HN 0.334 nan 8.150 nan 0.000 0.444 251 L N -1.600 119.655 121.223 0.053 0.000 2.599 251 L HA 0.081 4.283 4.340 -0.229 0.000 0.230 251 L C 0.431 177.311 176.870 0.015 0.000 1.141 251 L CA 0.107 54.976 54.840 0.048 0.000 0.877 251 L CB -0.296 41.790 42.059 0.044 0.000 1.009 251 L HN 0.407 nan 8.230 nan 0.000 0.447 252 R N 0.081 120.583 120.500 0.003 0.000 3.525 252 R HA -0.181 4.022 4.340 -0.229 0.000 0.276 252 R C -0.192 176.099 176.300 -0.014 0.000 1.116 252 R CA 0.331 56.430 56.100 -0.002 0.000 0.745 252 R CB -2.022 28.285 30.300 0.012 0.000 1.185 252 R HN 0.541 nan 8.270 nan 0.000 0.454 253 Q N 0.553 120.331 119.800 -0.037 0.000 2.417 253 Q HA 0.072 4.275 4.340 -0.229 0.000 0.241 253 Q C 0.922 176.887 176.000 -0.059 0.000 1.008 253 Q CA -0.217 55.553 55.803 -0.055 0.000 0.901 253 Q CB 0.726 29.410 28.738 -0.090 0.000 1.259 253 Q HN 0.264 nan 8.270 nan 0.000 0.489 254 E N 0.875 121.039 120.200 -0.060 0.000 2.047 254 E HA -0.107 4.105 4.350 -0.229 0.000 0.191 254 E C -0.150 176.401 176.600 -0.082 0.000 0.987 254 E CA 1.063 57.431 56.400 -0.052 0.000 0.799 254 E CB 0.372 30.049 29.700 -0.038 0.000 0.752 254 E HN 0.503 nan 8.360 nan 0.000 0.449 255 E N -0.121 119.989 120.200 -0.150 0.000 2.367 255 E HA 0.456 4.669 4.350 -0.229 0.000 0.273 255 E C -1.396 174.929 176.600 -0.459 0.000 0.903 255 E CA -0.553 55.699 56.400 -0.247 0.000 0.764 255 E CB 3.123 32.711 29.700 -0.185 0.000 1.252 255 E HN -0.175 nan 8.360 nan 0.000 0.446 256 V N 2.008 121.647 119.914 -0.460 0.000 2.789 256 V HA 0.433 4.415 4.120 -0.229 0.000 0.311 256 V C -1.446 174.416 176.094 -0.387 0.000 1.073 256 V CA -0.766 61.268 62.300 -0.444 0.000 0.921 256 V CB 1.354 33.061 31.823 -0.195 0.000 1.009 256 V HN 0.571 nan 8.190 nan 0.000 0.426 257 Y N 3.326 123.650 120.300 0.040 0.000 2.409 257 Y HA 0.708 5.119 4.550 -0.232 0.000 0.343 257 Y C -0.883 175.092 175.900 0.125 0.000 0.973 257 Y CA -0.891 57.243 58.100 0.057 0.000 1.064 257 Y CB 2.098 40.572 38.460 0.024 0.000 1.207 257 Y HN 0.638 nan 8.280 nan 0.000 0.452 258 Y N 2.628 123.008 120.300 0.133 0.000 2.396 258 Y HA 0.482 4.893 4.550 -0.231 0.000 0.332 258 Y C -1.574 174.359 175.900 0.054 0.000 1.034 258 Y CA -0.794 57.344 58.100 0.065 0.000 1.057 258 Y CB 1.538 40.011 38.460 0.021 0.000 1.220 258 Y HN 0.753 nan 8.280 nan 0.000 0.440 259 D N 2.432 122.568 120.400 -0.440 0.000 2.747 259 D HA 0.057 4.559 4.640 -0.229 0.000 0.218 259 D C 0.289 176.378 176.300 -0.352 0.000 1.230 259 D CA 0.450 54.289 54.000 -0.267 0.000 0.774 259 D CB 1.788 42.533 40.800 -0.092 0.000 1.667 259 D HN 0.594 nan 8.370 nan 0.000 0.499 260 S N 1.701 117.253 115.700 -0.247 0.000 2.392 260 S HA -0.129 4.203 4.470 -0.229 0.000 0.232 260 S C 1.265 175.786 174.600 -0.132 0.000 1.041 260 S CA 1.122 59.214 58.200 -0.180 0.000 1.026 260 S CB -0.102 63.045 63.200 -0.089 0.000 0.845 260 S HN 0.337 nan 8.310 nan 0.000 0.465 261 S N -0.363 115.275 115.700 -0.103 0.000 2.641 261 S HA 0.648 4.980 4.470 -0.229 0.000 0.261 261 S C 1.126 175.684 174.600 -0.069 0.000 1.257 261 S CA 0.064 58.224 58.200 -0.068 0.000 0.983 261 S CB 1.129 64.302 63.200 -0.046 0.000 0.990 261 S HN 0.800 nan 8.310 nan 0.000 0.572 262 L N -0.294 120.902 121.223 -0.045 0.000 2.624 262 L HA 0.410 4.612 4.340 -0.229 0.000 0.222 262 L C 2.669 179.522 176.870 -0.029 0.000 1.046 262 L CA 0.958 55.777 54.840 -0.035 0.000 0.872 262 L CB -2.216 39.828 42.059 -0.024 0.000 1.190 262 L HN 1.014 nan 8.230 nan 0.000 0.487 263 W N 1.286 122.571 121.300 -0.025 0.000 2.289 263 W HA -0.331 4.191 4.660 -0.229 0.000 0.331 263 W C 2.763 179.262 176.519 -0.033 0.000 1.283 263 W CA 4.150 61.481 57.345 -0.023 0.000 1.252 263 W CB -1.933 27.517 29.460 -0.016 0.000 1.153 263 W HN 0.662 nan 8.180 nan 0.000 0.467 264 T N -0.640 113.894 114.554 -0.033 0.000 2.536 264 T HA -0.422 3.790 4.350 -0.229 0.000 0.263 264 T C 1.710 176.364 174.700 -0.077 0.000 1.115 264 T CA 3.950 66.025 62.100 -0.042 0.000 1.180 264 T CB -2.014 66.835 68.868 -0.031 0.000 0.864 264 T HN 1.100 nan 8.240 nan 0.000 0.419 265 T N 0.777 115.293 114.554 -0.063 0.000 2.869 265 T HA -0.028 4.184 4.350 -0.229 0.000 0.270 265 T C 1.915 176.549 174.700 -0.110 0.000 1.082 265 T CA 1.298 63.360 62.100 -0.063 0.000 1.123 265 T CB -0.816 68.070 68.868 0.029 0.000 0.856 265 T HN 0.422 nan 8.240 nan 0.000 0.499 266 L N -0.760 120.416 121.223 -0.077 0.000 2.375 266 L HA 0.349 4.551 4.340 -0.229 0.000 0.215 266 L C 2.310 179.121 176.870 -0.098 0.000 1.108 266 L CA 0.366 55.170 54.840 -0.060 0.000 0.830 266 L CB -0.091 41.953 42.059 -0.025 0.000 0.959 266 L HN 0.254 nan 8.230 nan 0.000 0.457 267 L N -1.167 119.983 121.223 -0.123 0.000 2.375 267 L HA -0.030 4.172 4.340 -0.229 0.000 0.215 267 L C 2.215 178.979 176.870 -0.177 0.000 1.108 267 L CA 0.042 54.814 54.840 -0.114 0.000 0.830 267 L CB -0.159 41.852 42.059 -0.079 0.000 0.959 267 L HN 0.122 nan 8.230 nan 0.000 0.457 268 I N -0.128 120.254 120.570 -0.313 0.000 2.208 268 I HA -0.225 3.807 4.170 -0.229 0.000 0.245 268 I C 1.659 177.556 176.117 -0.366 0.000 1.097 268 I CA 1.061 62.097 61.300 -0.440 0.000 1.363 268 I CB -0.779 36.706 38.000 -0.859 0.000 1.051 268 I HN 0.262 nan 8.210 nan 0.000 0.413 269 R N 2.660 122.955 120.500 -0.341 0.000 2.538 269 R HA -0.073 4.129 4.340 -0.229 0.000 0.282 269 R C 0.036 176.308 176.300 -0.047 0.000 1.009 269 R CA 0.304 56.361 56.100 -0.071 0.000 1.063 269 R CB 0.115 30.445 30.300 0.049 0.000 0.945 269 R HN 0.166 nan 8.270 nan 0.000 0.414 270 N N 5.680 124.374 118.700 -0.011 0.000 2.626 270 N HA 0.228 4.831 4.740 -0.229 0.000 0.249 270 N C -2.235 173.283 175.510 0.013 0.000 1.021 270 N CA -2.202 50.843 53.050 -0.010 0.000 0.886 270 N CB 1.663 40.139 38.487 -0.019 0.000 1.149 270 N HN 0.273 nan 8.380 nan 0.000 0.517 271 P HA -0.056 nan 4.420 nan 0.000 0.217 271 P C 1.230 178.554 177.300 0.040 0.000 1.151 271 P CA 0.987 64.108 63.100 0.035 0.000 0.828 271 P CB 0.197 31.918 31.700 0.033 0.000 0.788 272 S N 0.644 116.362 115.700 0.029 0.000 2.387 272 S HA -0.250 4.083 4.470 -0.229 0.000 0.230 272 S C 2.144 176.765 174.600 0.035 0.000 1.035 272 S CA 1.355 59.575 58.200 0.032 0.000 1.014 272 S CB -1.162 62.050 63.200 0.020 0.000 0.836 272 S HN 0.099 nan 8.310 nan 0.000 0.466 273 R N 1.699 122.213 120.500 0.023 0.000 2.081 273 R HA -0.041 4.161 4.340 -0.229 0.000 0.235 273 R C 2.366 178.678 176.300 0.020 0.000 1.131 273 R CA 1.633 57.742 56.100 0.016 0.000 0.960 273 R CB -0.284 30.018 30.300 0.002 0.000 0.856 273 R HN 0.409 nan 8.270 nan 0.000 0.436 274 K N 0.164 120.580 120.400 0.027 0.000 2.152 274 K HA -0.104 4.079 4.320 -0.229 0.000 0.206 274 K C 1.940 178.592 176.600 0.086 0.000 1.048 274 K CA 1.613 57.916 56.287 0.027 0.000 0.933 274 K CB -0.029 32.499 32.500 0.047 0.000 0.721 274 K HN 0.261 nan 8.250 nan 0.000 0.447 275 I N 0.400 121.041 120.570 0.119 0.000 2.193 275 I HA -0.276 3.756 4.170 -0.229 0.000 0.240 275 I C 1.988 178.216 176.117 0.186 0.000 1.084 275 I CA 1.115 62.525 61.300 0.183 0.000 1.365 275 I CB -0.235 37.831 38.000 0.110 0.000 1.064 275 I HN 0.129 nan 8.210 nan 0.000 0.410 276 L N 0.475 121.762 121.223 0.107 0.000 2.191 276 L HA -0.168 4.035 4.340 -0.229 0.000 0.212 276 L C 2.146 179.072 176.870 0.094 0.000 1.103 276 L CA 1.180 56.076 54.840 0.093 0.000 0.769 276 L CB -0.522 41.569 42.059 0.054 0.000 0.908 276 L HN 0.268 nan 8.230 nan 0.000 0.438 277 E N -0.630 119.599 120.200 0.047 0.000 2.515 277 E HA -0.153 4.060 4.350 -0.229 0.000 0.201 277 E C 1.543 178.127 176.600 -0.026 0.000 1.071 277 E CA 0.487 56.877 56.400 -0.018 0.000 0.880 277 E CB 0.041 29.685 29.700 -0.093 0.000 0.828 277 E HN 0.390 nan 8.360 nan 0.000 0.540 278 F N 0.205 120.185 119.950 0.050 0.000 2.710 278 F HA 0.061 4.471 4.527 -0.196 0.000 0.298 278 F C 1.666 177.500 175.800 0.057 0.000 1.137 278 F CA 0.305 58.337 58.000 0.053 0.000 1.444 278 F CB 0.087 39.107 39.000 0.032 0.000 1.111 278 F HN -0.018 nan 8.300 nan 0.000 0.580 279 L N -1.469 119.895 121.223 0.234 0.000 2.079 279 L HA -0.277 3.925 4.340 -0.229 0.000 0.210 279 L C 2.276 179.236 176.870 0.150 0.000 1.081 279 L CA 1.499 56.433 54.840 0.157 0.000 0.752 279 L CB -0.888 41.240 42.059 0.115 0.000 0.896 279 L HN 0.152 nan 8.230 nan 0.000 0.433 280 Y N 1.418 121.752 120.300 0.057 0.000 2.163 280 Y HA -0.151 4.299 4.550 -0.167 0.000 0.288 280 Y C 1.986 177.919 175.900 0.055 0.000 1.136 280 Y CA 0.366 58.486 58.100 0.034 0.000 1.147 280 Y CB -0.364 38.096 38.460 0.001 0.000 0.987 280 Y HN 0.210 nan 8.280 nan 0.000 0.509 281 S N 1.221 117.014 115.700 0.155 0.000 3.959 281 S HA 0.252 4.584 4.470 -0.229 0.000 0.473 281 S C -0.055 174.503 174.600 -0.071 0.000 1.041 281 S CA 0.801 59.064 58.200 0.105 0.000 1.364 281 S CB -1.548 61.848 63.200 0.327 0.000 0.851 281 S HN 0.905 nan 8.310 nan 0.000 0.543 282 T N 0.000 114.425 114.554 -0.216 0.000 3.816 282 T HA 0.000 4.212 4.350 -0.229 0.000 0.228 282 T CA 0.000 61.974 62.100 -0.210 0.000 1.349 282 T CB 0.000 68.704 68.868 -0.273 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658