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 3g90_1_X DATA FIRST_RESID 46 DATA SEQUENCE NQFYSVEVGD STFTVLKRYQ NLKPIGSXXQ GIVCAAYDAV LDRNVAIKKL DATA SEQUENCE SRPFQNQTHA KRAYRELVLM KCVNHKNIIS LLNVFTPQKT LEEFQDVYLV DATA SEQUENCE MELMDANLCQ VIQMELDHER MSYLLYQMLC GIKHLHSAGI IHRDLKPSNI DATA SEQUENCE VVKSDCTLKI LDFGLAXXXX XSFMMTPYVV TRYYRAPEVI LGMGYKENVD DATA SEQUENCE IWSVGCIMGE MVRHKILFPG RDYIDQWNKV IEQLGTPCPE FMKKLQPTVR DATA SEQUENCE NYVENRPKYA GLTFPKLFPD SLFPADSEHN KLKASQARDL LSKMLVIDPA DATA SEQUENCE KRISVDDALQ HPYINVWYDP AEVEAPPPQI XXXQLDEREH TIEEWKELIY DATA SEQUENCE KEVMN 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.519 175.510 0.015 0.000 1.280 46 N CA 0.000 53.091 53.050 0.068 0.000 0.885 46 N CB 0.000 38.559 38.487 0.121 0.000 1.341 47 Q N 0.854 120.627 119.800 -0.045 0.000 2.432 47 Q HA 0.213 4.516 4.340 -0.062 0.000 0.205 47 Q C -0.418 175.267 176.000 -0.524 0.000 0.945 47 Q CA 0.908 56.510 55.803 -0.335 0.000 0.924 47 Q CB 0.287 28.709 28.738 -0.527 0.000 1.016 47 Q HN 0.367 nan 8.270 nan 0.000 0.503 48 F N -0.235 119.720 119.950 0.008 0.000 2.538 48 F HA 0.423 4.913 4.527 -0.062 0.000 0.325 48 F C -0.340 175.539 175.800 0.131 0.000 1.066 48 F CA -1.503 56.506 58.000 0.014 0.000 0.946 48 F CB 1.256 40.240 39.000 -0.026 0.000 1.199 48 F HN -0.102 nan 8.300 nan 0.000 0.473 49 Y N -1.535 118.873 120.300 0.180 0.000 2.581 49 Y HA 0.814 5.326 4.550 -0.062 0.000 0.345 49 Y C -1.203 174.785 175.900 0.147 0.000 1.036 49 Y CA -1.589 56.589 58.100 0.129 0.000 1.042 49 Y CB 1.404 39.910 38.460 0.075 0.000 1.289 49 Y HN 0.387 nan 8.280 nan 0.000 0.471 50 S N 1.585 117.349 115.700 0.108 0.000 2.473 50 S HA 0.714 5.146 4.470 -0.062 0.000 0.307 50 S C -1.554 173.123 174.600 0.128 0.000 1.094 50 S CA -0.741 57.484 58.200 0.042 0.000 1.070 50 S CB 1.493 64.741 63.200 0.080 0.000 1.019 50 S HN 0.839 nan 8.310 nan 0.000 0.480 51 V N 3.267 123.242 119.914 0.101 0.000 2.733 51 V HA 0.496 4.579 4.120 -0.062 0.000 0.306 51 V C -0.976 175.213 176.094 0.159 0.000 1.084 51 V CA -0.820 61.576 62.300 0.160 0.000 0.905 51 V CB 2.047 34.002 31.823 0.219 0.000 1.010 51 V HN 0.863 nan 8.190 nan 0.000 0.424 52 E N 3.878 124.157 120.200 0.132 0.000 2.324 52 E HA 0.423 4.736 4.350 -0.062 0.000 0.271 52 E C -0.786 175.885 176.600 0.118 0.000 1.028 52 E CA 0.268 56.742 56.400 0.123 0.000 0.890 52 E CB 1.156 30.909 29.700 0.089 0.000 1.004 52 E HN 0.554 nan 8.360 nan 0.000 0.431 53 V N 5.790 125.793 119.914 0.149 0.000 2.315 53 V HA 0.527 4.610 4.120 -0.062 0.000 0.265 53 V C 0.780 176.938 176.094 0.107 0.000 1.019 53 V CA 0.113 62.473 62.300 0.100 0.000 0.824 53 V CB 0.061 31.906 31.823 0.036 0.000 1.072 53 V HN 0.973 nan 8.190 nan 0.000 0.448 54 G N 4.648 113.492 108.800 0.073 0.000 2.527 54 G HA2 -0.274 3.649 3.960 -0.062 0.000 0.268 54 G HA3 -0.274 3.649 3.960 -0.062 0.000 0.268 54 G C 0.114 175.055 174.900 0.069 0.000 1.175 54 G CA 0.564 45.703 45.100 0.065 0.000 0.962 54 G HN 0.637 nan 8.290 nan 0.000 0.560 55 D N 1.254 121.691 120.400 0.062 0.000 2.336 55 D HA 0.458 5.061 4.640 -0.062 0.000 0.228 55 D C 0.458 176.788 176.300 0.050 0.000 1.120 55 D CA 0.754 54.782 54.000 0.047 0.000 0.839 55 D CB 0.496 41.312 40.800 0.028 0.000 0.932 55 D HN 0.375 nan 8.370 nan 0.000 0.509 56 S N -0.258 115.497 115.700 0.091 0.000 2.482 56 S HA 0.420 4.853 4.470 -0.062 0.000 0.303 56 S C 0.001 174.693 174.600 0.153 0.000 1.091 56 S CA -0.792 57.465 58.200 0.096 0.000 1.057 56 S CB 1.823 65.102 63.200 0.131 0.000 1.031 56 S HN -0.029 nan 8.310 nan 0.000 0.485 57 T N 3.383 117.988 114.554 0.086 0.000 2.749 57 T HA 0.394 4.707 4.350 -0.062 0.000 0.295 57 T C -0.702 174.074 174.700 0.126 0.000 0.936 57 T CA 0.047 62.219 62.100 0.120 0.000 1.060 57 T CB -0.209 68.697 68.868 0.063 0.000 0.904 57 T HN 0.335 nan 8.240 nan 0.000 0.500 58 F N 2.594 122.589 119.950 0.075 0.000 2.391 58 F HA 0.314 4.804 4.527 -0.062 0.000 0.359 58 F C 1.000 176.784 175.800 -0.026 0.000 1.122 58 F CA -0.582 57.486 58.000 0.113 0.000 1.120 58 F CB 1.234 40.287 39.000 0.089 0.000 1.142 58 F HN 0.366 nan 8.300 nan 0.000 0.483 59 T N 4.924 119.507 114.554 0.049 0.000 2.874 59 T HA 0.543 4.856 4.350 -0.062 0.000 0.321 59 T C -0.414 174.174 174.700 -0.186 0.000 1.075 59 T CA -0.547 61.509 62.100 -0.074 0.000 0.966 59 T CB 0.349 69.206 68.868 -0.018 0.000 1.001 59 T HN 0.404 nan 8.240 nan 0.000 0.476 60 V N 1.613 121.445 119.914 -0.136 0.000 3.126 60 V HA 0.718 4.800 4.120 -0.062 0.000 0.314 60 V C -0.120 175.957 176.094 -0.029 0.000 1.138 60 V CA -1.544 60.769 62.300 0.021 0.000 1.034 60 V CB 1.259 33.164 31.823 0.137 0.000 1.075 60 V HN 0.663 nan 8.190 nan 0.000 0.442 61 L N 1.439 122.441 121.223 -0.367 0.000 2.483 61 L HA 0.278 4.580 4.340 -0.062 0.000 0.275 61 L C 1.787 178.563 176.870 -0.156 0.000 1.220 61 L CA 0.032 54.524 54.840 -0.581 0.000 0.833 61 L CB 0.254 41.832 42.059 -0.802 0.000 1.102 61 L HN 0.782 nan 8.230 nan 0.000 0.490 62 K N 1.477 121.781 120.400 -0.160 0.000 2.283 62 K HA -0.129 4.154 4.320 -0.062 0.000 0.202 62 K C 1.946 178.473 176.600 -0.121 0.000 1.048 62 K CA 0.915 57.200 56.287 -0.003 0.000 0.948 62 K CB -0.044 32.407 32.500 -0.082 0.000 0.742 62 K HN 0.562 nan 8.250 nan 0.000 0.458 63 R N 0.338 120.639 120.500 -0.333 0.000 2.139 63 R HA -0.147 4.156 4.340 -0.062 0.000 0.243 63 R C 0.109 176.194 176.300 -0.358 0.000 1.145 63 R CA 1.080 56.913 56.100 -0.445 0.000 0.976 63 R CB -0.713 29.166 30.300 -0.703 0.000 0.866 63 R HN 0.040 nan 8.270 nan 0.000 0.449 64 Y N 2.949 123.266 120.300 0.029 0.000 2.365 64 Y HA 0.249 4.761 4.550 -0.062 0.000 0.340 64 Y C 0.277 176.300 175.900 0.205 0.000 1.016 64 Y CA -0.734 57.418 58.100 0.087 0.000 1.196 64 Y CB 0.774 39.297 38.460 0.104 0.000 1.167 64 Y HN 0.161 nan 8.280 nan 0.000 0.509 65 Q N 0.789 120.784 119.800 0.325 0.000 2.495 65 Q HA 0.373 4.675 4.340 -0.062 0.000 0.287 65 Q C -0.827 175.314 176.000 0.235 0.000 1.078 65 Q CA -1.522 54.447 55.803 0.277 0.000 0.793 65 Q CB 1.908 30.764 28.738 0.196 0.000 1.459 65 Q HN 0.554 nan 8.270 nan 0.000 0.422 66 N N 0.340 119.141 118.700 0.169 0.000 2.696 66 N HA -0.156 4.547 4.740 -0.062 0.000 0.256 66 N C -1.311 174.250 175.510 0.085 0.000 1.031 66 N CA 0.332 53.447 53.050 0.108 0.000 0.730 66 N CB -0.881 37.654 38.487 0.081 0.000 0.894 66 N HN 0.625 nan 8.380 nan 0.000 0.544 67 L N 0.351 121.617 121.223 0.071 0.000 2.416 67 L HA 0.168 4.471 4.340 -0.062 0.000 0.272 67 L C 0.813 177.651 176.870 -0.053 0.000 1.161 67 L CA 0.422 55.248 54.840 -0.023 0.000 0.845 67 L CB 0.463 42.459 42.059 -0.105 0.000 1.119 67 L HN 0.199 nan 8.230 nan 0.000 0.464 68 K N 4.345 124.697 120.400 -0.079 0.000 2.471 68 K HA 0.394 4.677 4.320 -0.062 0.000 0.252 68 K C -2.549 173.993 176.600 -0.097 0.000 0.938 68 K CA -1.810 54.438 56.287 -0.065 0.000 0.796 68 K CB 2.283 34.767 32.500 -0.028 0.000 1.161 68 K HN 0.298 nan 8.250 nan 0.000 0.425 69 P HA 0.032 nan 4.420 nan 0.000 0.266 69 P C 0.059 177.335 177.300 -0.042 0.000 1.215 69 P CA 0.133 63.190 63.100 -0.072 0.000 0.763 69 P CB 0.212 31.893 31.700 -0.032 0.000 0.806 70 I N 0.608 121.155 120.570 -0.039 0.000 4.081 70 I HA 0.590 4.723 4.170 -0.062 0.000 0.333 70 I C 0.261 176.366 176.117 -0.020 0.000 1.413 70 I CA -0.371 60.914 61.300 -0.026 0.000 1.110 70 I CB 0.638 38.622 38.000 -0.026 0.000 1.082 70 I HN 0.306 nan 8.210 nan 0.000 0.402 71 G N -0.012 108.782 108.800 -0.011 0.000 2.633 71 G HA2 0.505 4.428 3.960 -0.062 0.000 0.299 71 G HA3 0.505 4.428 3.960 -0.062 0.000 0.299 71 G C -1.729 173.180 174.900 0.014 0.000 1.501 71 G CA -0.114 44.980 45.100 -0.010 0.000 0.887 71 G HN 0.099 nan 8.290 nan 0.000 0.561 76 G N 1.299 110.097 108.800 -0.005 0.000 2.741 76 G HA2 -0.206 3.717 3.960 -0.062 0.000 0.222 76 G HA3 -0.206 3.717 3.960 -0.062 0.000 0.222 76 G C -0.377 174.538 174.900 0.024 0.000 1.364 76 G CA -0.331 44.774 45.100 0.008 0.000 0.866 76 G HN 0.358 nan 8.290 nan 0.000 0.555 77 I N 0.938 121.527 120.570 0.031 0.000 2.347 77 I HA 0.411 4.543 4.170 -0.062 0.000 0.294 77 I C 0.661 176.907 176.117 0.215 0.000 1.090 77 I CA -0.236 61.136 61.300 0.120 0.000 1.314 77 I CB -0.174 37.899 38.000 0.122 0.000 1.423 77 I HN 0.421 nan 8.210 nan 0.000 0.503 78 V N 5.886 125.898 119.914 0.163 0.000 2.656 78 V HA 0.482 4.564 4.120 -0.062 0.000 0.307 78 V C -0.127 175.970 176.094 0.005 0.000 1.051 78 V CA -0.511 61.860 62.300 0.118 0.000 0.893 78 V CB 2.361 34.208 31.823 0.040 0.000 0.999 78 V HN 0.797 nan 8.190 nan 0.000 0.426 79 C N 2.953 122.196 119.300 -0.096 0.000 2.507 79 C HA 0.868 5.290 4.460 -0.062 0.000 0.319 79 C C 0.743 175.664 174.990 -0.115 0.000 1.208 79 C CA -0.662 58.219 59.018 -0.229 0.000 1.619 79 C CB 1.385 28.783 27.740 -0.570 0.000 2.230 79 C HN 1.067 nan 8.230 nan 0.000 0.492 80 A N 2.039 124.810 122.820 -0.080 0.000 2.340 80 A HA 0.833 5.116 4.320 -0.062 0.000 0.268 80 A C -0.079 177.495 177.584 -0.016 0.000 1.100 80 A CA 0.055 52.072 52.037 -0.033 0.000 0.803 80 A CB 0.393 19.387 19.000 -0.009 0.000 1.043 80 A HN 1.536 nan 8.150 nan 0.000 0.488 81 A N 0.610 123.449 122.820 0.032 0.000 2.572 81 A HA 0.587 4.870 4.320 -0.062 0.000 0.295 81 A C -1.338 176.359 177.584 0.187 0.000 1.072 81 A CA -0.486 51.613 52.037 0.105 0.000 0.691 81 A CB 0.745 19.804 19.000 0.099 0.000 1.291 81 A HN 1.355 nan 8.150 nan 0.000 0.404 82 Y N 1.435 121.802 120.300 0.111 0.000 2.327 82 Y HA 0.499 5.012 4.550 -0.062 0.000 0.336 82 Y C -0.320 175.685 175.900 0.175 0.000 1.035 82 Y CA -0.404 57.762 58.100 0.110 0.000 1.165 82 Y CB 1.019 39.517 38.460 0.063 0.000 1.181 82 Y HN 0.657 nan 8.280 nan 0.000 0.494 83 D N 4.880 124.982 120.400 -0.497 0.000 2.373 83 D HA 0.329 4.931 4.640 -0.062 0.000 0.227 83 D C 0.429 176.206 176.300 -0.872 0.000 1.091 83 D CA 0.087 53.843 54.000 -0.407 0.000 0.840 83 D CB 1.490 42.271 40.800 -0.032 0.000 1.060 83 D HN 0.752 nan 8.370 nan 0.000 0.502 84 A N 3.288 125.728 122.820 -0.635 0.000 2.066 84 A HA -0.029 4.254 4.320 -0.062 0.000 0.218 84 A C 1.999 179.447 177.584 -0.226 0.000 1.157 84 A CA 0.749 52.560 52.037 -0.376 0.000 0.670 84 A CB -0.082 18.865 19.000 -0.087 0.000 0.804 84 A HN 0.497 nan 8.150 nan 0.000 0.453 85 V N -0.775 118.991 119.914 -0.247 0.000 2.346 85 V HA -0.105 3.978 4.120 -0.062 0.000 0.244 85 V C 2.140 178.165 176.094 -0.116 0.000 1.037 85 V CA 1.403 63.605 62.300 -0.163 0.000 1.029 85 V CB -0.382 31.333 31.823 -0.181 0.000 0.663 85 V HN 0.455 nan 8.190 nan 0.000 0.454 86 L N -0.258 120.889 121.223 -0.127 0.000 2.529 86 L HA 0.228 4.531 4.340 -0.062 0.000 0.223 86 L C 0.941 177.775 176.870 -0.059 0.000 1.113 86 L CA 1.038 55.836 54.840 -0.069 0.000 0.861 86 L CB -0.920 41.117 42.059 -0.036 0.000 1.012 86 L HN 0.562 nan 8.230 nan 0.000 0.461 87 D N 0.583 120.909 120.400 -0.122 0.000 2.746 87 D HA -0.216 4.386 4.640 -0.062 0.000 0.236 87 D C 0.401 176.749 176.300 0.080 0.000 1.129 87 D CA 0.786 54.785 54.000 -0.001 0.000 0.691 87 D CB -0.280 40.572 40.800 0.086 0.000 1.077 87 D HN 0.576 nan 8.370 nan 0.000 0.432 88 R N -1.508 118.973 120.500 -0.033 0.000 2.795 88 R HA 0.621 4.924 4.340 -0.062 0.000 0.268 88 R C -0.840 175.497 176.300 0.062 0.000 1.041 88 R CA -1.080 55.064 56.100 0.073 0.000 0.927 88 R CB 0.646 30.973 30.300 0.046 0.000 1.235 88 R HN -0.085 nan 8.270 nan 0.000 0.463 89 N N 0.479 119.254 118.700 0.125 0.000 2.498 89 N HA 0.383 5.086 4.740 -0.062 0.000 0.287 89 N C -0.351 175.200 175.510 0.068 0.000 1.097 89 N CA -0.413 52.710 53.050 0.121 0.000 0.973 89 N CB 2.051 40.614 38.487 0.126 0.000 1.153 89 N HN 0.499 nan 8.380 nan 0.000 0.472 90 V N -1.907 118.041 119.914 0.058 0.000 3.074 90 V HA 0.944 5.027 4.120 -0.062 0.000 0.314 90 V C -0.384 175.704 176.094 -0.010 0.000 1.117 90 V CA -1.228 61.084 62.300 0.020 0.000 1.014 90 V CB 1.481 33.309 31.823 0.009 0.000 1.057 90 V HN 0.659 nan 8.190 nan 0.000 0.438 91 A N 3.185 125.992 122.820 -0.022 0.000 2.305 91 A HA 0.886 5.168 4.320 -0.062 0.000 0.322 91 A C -0.480 177.081 177.584 -0.039 0.000 1.187 91 A CA -0.683 51.338 52.037 -0.026 0.000 0.825 91 A CB 0.439 19.432 19.000 -0.013 0.000 1.164 91 A HN 0.897 nan 8.150 nan 0.000 0.498 92 I N 2.173 122.731 120.570 -0.019 0.000 2.382 92 I HA 0.337 4.470 4.170 -0.062 0.000 0.286 92 I C 0.002 176.227 176.117 0.181 0.000 1.002 92 I CA -0.411 60.921 61.300 0.054 0.000 1.135 92 I CB 1.799 39.845 38.000 0.076 0.000 1.288 92 I HN 0.659 nan 8.210 nan 0.000 0.448 93 K N 7.004 127.478 120.400 0.123 0.000 2.265 93 K HA 0.333 4.616 4.320 -0.062 0.000 0.267 93 K C -0.571 175.999 176.600 -0.049 0.000 0.994 93 K CA -0.729 55.608 56.287 0.083 0.000 0.860 93 K CB 1.371 33.874 32.500 0.004 0.000 1.099 93 K HN 0.474 nan 8.250 nan 0.000 0.448 94 K N 5.527 125.836 120.400 -0.152 0.000 2.262 94 K HA 0.156 4.438 4.320 -0.062 0.000 0.282 94 K C -0.899 175.398 176.600 -0.505 0.000 1.066 94 K CA -0.662 55.221 56.287 -0.672 0.000 0.901 94 K CB 0.508 32.389 32.500 -1.031 0.000 1.089 94 K HN 0.371 nan 8.250 nan 0.000 0.476 95 L N 3.707 124.609 121.223 -0.535 0.000 2.270 95 L HA 0.169 4.471 4.340 -0.062 0.000 0.286 95 L C 0.162 176.744 176.870 -0.480 0.000 1.059 95 L CA 0.256 54.855 54.840 -0.400 0.000 0.839 95 L CB 0.683 42.575 42.059 -0.278 0.000 1.221 95 L HN 0.511 nan 8.230 nan 0.000 0.431 96 S N 4.961 120.383 115.700 -0.464 0.000 2.416 96 S HA 0.317 4.750 4.470 -0.062 0.000 0.287 96 S C 0.505 174.781 174.600 -0.540 0.000 1.139 96 S CA -0.456 57.464 58.200 -0.467 0.000 1.058 96 S CB -0.144 62.824 63.200 -0.386 0.000 0.967 96 S HN 0.552 nan 8.310 nan 0.000 0.495 97 R N 3.318 123.419 120.500 -0.665 0.000 3.264 97 R HA -0.099 4.203 4.340 -0.062 0.000 0.251 97 R C -2.146 173.500 176.300 -1.090 0.000 0.971 97 R CA 0.697 56.167 56.100 -1.050 0.000 0.658 97 R CB -1.893 27.979 30.300 -0.712 0.000 1.095 97 R HN 0.612 nan 8.270 nan 0.000 0.443 98 P HA -0.168 nan 4.420 nan 0.000 0.222 98 P C 1.076 178.198 177.300 -0.297 0.000 1.147 98 P CA 1.244 64.083 63.100 -0.435 0.000 0.790 98 P CB -0.262 31.326 31.700 -0.187 0.000 0.780 99 F N 0.558 120.478 119.950 -0.050 0.000 2.811 99 F HA 0.132 4.622 4.527 -0.062 0.000 0.301 99 F C 2.338 178.154 175.800 0.026 0.000 1.151 99 F CA -0.348 57.671 58.000 0.032 0.000 1.412 99 F CB -1.808 37.263 39.000 0.118 0.000 1.113 99 F HN -0.048 nan 8.300 nan 0.000 0.579 100 Q N 2.375 122.069 119.800 -0.177 0.000 2.152 100 Q HA -0.202 4.101 4.340 -0.062 0.000 0.206 100 Q C -0.167 175.871 176.000 0.064 0.000 0.985 100 Q CA 1.675 57.448 55.803 -0.049 0.000 0.863 100 Q CB -0.761 27.868 28.738 -0.182 0.000 0.904 100 Q HN 0.691 nan 8.270 nan 0.000 0.422 101 N N -2.085 116.658 118.700 0.070 0.000 2.774 101 N HA 0.089 4.792 4.740 -0.062 0.000 0.264 101 N C -0.116 175.388 175.510 -0.011 0.000 1.415 101 N CA -0.811 52.279 53.050 0.066 0.000 0.815 101 N CB 0.683 39.192 38.487 0.037 0.000 1.514 101 N HN -0.128 nan 8.380 nan 0.000 0.523 102 Q N -0.743 119.056 119.800 -0.001 0.000 2.167 102 Q HA -0.055 4.248 4.340 -0.062 0.000 0.202 102 Q C 0.694 176.558 176.000 -0.226 0.000 0.970 102 Q CA 1.852 57.609 55.803 -0.076 0.000 0.855 102 Q CB -0.249 28.560 28.738 0.119 0.000 0.911 102 Q HN 0.757 nan 8.270 nan 0.000 0.438 103 T N -0.294 114.143 114.554 -0.195 0.000 2.770 103 T HA -0.106 4.206 4.350 -0.062 0.000 0.263 103 T C 1.432 175.960 174.700 -0.287 0.000 1.039 103 T CA 1.216 63.166 62.100 -0.251 0.000 1.142 103 T CB -0.287 68.403 68.868 -0.296 0.000 0.868 103 T HN 0.436 nan 8.240 nan 0.000 0.435 104 H N 0.719 119.677 119.070 -0.187 0.000 2.421 104 H HA 0.129 4.647 4.556 -0.062 0.000 0.298 104 H C 2.399 177.576 175.328 -0.252 0.000 1.087 104 H CA 1.058 56.988 56.048 -0.196 0.000 1.330 104 H CB -0.036 29.609 29.762 -0.195 0.000 1.388 104 H HN 0.364 nan 8.280 nan 0.000 0.526 105 A N 1.005 123.661 122.820 -0.275 0.000 1.898 105 A HA -0.104 4.179 4.320 -0.062 0.000 0.214 105 A C 2.055 179.183 177.584 -0.760 0.000 1.183 105 A CA 1.056 52.784 52.037 -0.516 0.000 0.622 105 A CB -0.111 18.400 19.000 -0.815 0.000 0.824 105 A HN 0.251 nan 8.150 nan 0.000 0.444 106 K N -0.491 119.403 120.400 -0.844 0.000 2.032 106 K HA -0.176 4.107 4.320 -0.062 0.000 0.209 106 K C 2.398 178.896 176.600 -0.170 0.000 1.048 106 K CA 1.698 57.670 56.287 -0.525 0.000 0.927 106 K CB -0.200 32.141 32.500 -0.264 0.000 0.712 106 K HN 0.475 nan 8.250 nan 0.000 0.441 107 R N 0.814 121.230 120.500 -0.139 0.000 2.073 107 R HA -0.129 4.174 4.340 -0.062 0.000 0.234 107 R C 2.243 178.534 176.300 -0.015 0.000 1.134 107 R CA 1.492 57.562 56.100 -0.050 0.000 0.952 107 R CB -0.272 30.001 30.300 -0.046 0.000 0.850 107 R HN 0.197 nan 8.270 nan 0.000 0.433 108 A N 0.088 122.893 122.820 -0.024 0.000 1.902 108 A HA -0.226 4.057 4.320 -0.062 0.000 0.217 108 A C 2.058 179.681 177.584 0.064 0.000 1.181 108 A CA 1.399 53.445 52.037 0.015 0.000 0.623 108 A CB -0.930 18.077 19.000 0.011 0.000 0.818 108 A HN 0.638 nan 8.150 nan 0.000 0.443 109 Y N 0.021 120.301 120.300 -0.033 0.000 2.242 109 Y HA -0.135 4.377 4.550 -0.062 0.000 0.291 109 Y C 2.518 178.432 175.900 0.023 0.000 1.137 109 Y CA 2.043 60.168 58.100 0.043 0.000 1.181 109 Y CB -0.257 38.282 38.460 0.133 0.000 0.989 109 Y HN 0.277 nan 8.280 nan 0.000 0.527 110 R N 0.223 120.728 120.500 0.009 0.000 2.090 110 R HA -0.150 4.153 4.340 -0.062 0.000 0.228 110 R C 2.374 178.574 176.300 -0.166 0.000 1.110 110 R CA 1.508 57.557 56.100 -0.085 0.000 0.973 110 R CB -0.248 30.058 30.300 0.010 0.000 0.869 110 R HN 0.492 nan 8.270 nan 0.000 0.440 111 E N 0.327 120.496 120.200 -0.052 0.000 2.077 111 E HA -0.208 4.105 4.350 -0.062 0.000 0.193 111 E C 1.930 178.498 176.600 -0.053 0.000 0.989 111 E CA 1.029 57.447 56.400 0.030 0.000 0.800 111 E CB 0.001 29.749 29.700 0.081 0.000 0.746 111 E HN 0.328 nan 8.360 nan 0.000 0.452 112 L N 0.080 121.240 121.223 -0.104 0.000 1.994 112 L HA -0.196 4.107 4.340 -0.062 0.000 0.208 112 L C 2.524 179.273 176.870 -0.202 0.000 1.071 112 L CA 0.961 55.728 54.840 -0.123 0.000 0.745 112 L CB -0.255 41.736 42.059 -0.113 0.000 0.892 112 L HN 0.117 nan 8.230 nan 0.000 0.431 113 V N -0.016 119.688 119.914 -0.349 0.000 2.295 113 V HA -0.305 3.777 4.120 -0.062 0.000 0.246 113 V C 2.268 178.183 176.094 -0.299 0.000 1.049 113 V CA 1.802 63.894 62.300 -0.345 0.000 1.024 113 V CB -0.380 31.163 31.823 -0.467 0.000 0.648 113 V HN 0.348 nan 8.190 nan 0.000 0.447 114 L N -1.412 119.546 121.223 -0.442 0.000 2.131 114 L HA -0.099 4.204 4.340 -0.062 0.000 0.206 114 L C 2.438 178.994 176.870 -0.524 0.000 1.087 114 L CA 1.334 55.780 54.840 -0.656 0.000 0.767 114 L CB -0.411 40.886 42.059 -1.271 0.000 0.917 114 L HN 0.301 nan 8.230 nan 0.000 0.441 115 M N -0.311 119.105 119.600 -0.306 0.000 2.374 115 M HA -0.195 4.248 4.480 -0.062 0.000 0.264 115 M C 2.065 178.394 176.300 0.049 0.000 1.067 115 M CA 1.584 56.951 55.300 0.112 0.000 1.103 115 M CB 0.070 32.807 32.600 0.228 0.000 1.402 115 M HN 0.124 nan 8.290 nan 0.000 0.444 116 K N -0.636 119.742 120.400 -0.037 0.000 2.044 116 K HA -0.101 4.182 4.320 -0.062 0.000 0.204 116 K C 1.744 178.341 176.600 -0.006 0.000 1.049 116 K CA 1.496 57.773 56.287 -0.018 0.000 0.945 116 K CB -0.039 32.433 32.500 -0.046 0.000 0.724 116 K HN 0.563 nan 8.250 nan 0.000 0.440 117 C N -0.446 118.833 119.300 -0.035 0.000 2.693 117 C HA 0.381 4.804 4.460 -0.062 0.000 0.286 117 C C 0.430 175.443 174.990 0.038 0.000 1.277 117 C CA -1.037 57.977 59.018 -0.006 0.000 1.705 117 C CB -0.878 26.845 27.740 -0.028 0.000 1.879 117 C HN -0.144 nan 8.230 nan 0.000 0.607 118 V N 3.087 123.043 119.914 0.070 0.000 2.398 118 V HA 0.396 4.478 4.120 -0.062 0.000 0.286 118 V C -0.586 175.615 176.094 0.179 0.000 1.026 118 V CA 0.215 62.622 62.300 0.179 0.000 0.868 118 V CB 1.277 33.259 31.823 0.265 0.000 0.982 118 V HN 0.475 nan 8.190 nan 0.000 0.443 119 N N 2.967 121.778 118.700 0.184 0.000 2.841 119 N HA 0.311 5.014 4.740 -0.062 0.000 0.257 119 N C -1.006 174.522 175.510 0.030 0.000 1.396 119 N CA -0.347 52.762 53.050 0.098 0.000 0.823 119 N CB 0.289 38.815 38.487 0.065 0.000 1.162 119 N HN 0.841 nan 8.380 nan 0.000 0.503 120 H N -0.109 118.894 119.070 -0.112 0.000 2.637 120 H HA 0.279 4.798 4.556 -0.063 0.000 0.363 120 H C 1.052 176.292 175.328 -0.147 0.000 1.131 120 H CA -0.745 55.144 56.048 -0.265 0.000 1.183 120 H CB 1.439 30.886 29.762 -0.525 0.000 1.637 120 H HN 0.276 nan 8.280 nan 0.000 0.531 121 K N 2.131 122.293 120.400 -0.397 0.000 2.280 121 K HA -0.117 4.166 4.320 -0.062 0.000 0.202 121 K C 0.127 176.685 176.600 -0.070 0.000 1.047 121 K CA 1.961 58.125 56.287 -0.205 0.000 0.942 121 K CB -0.013 32.339 32.500 -0.248 0.000 0.739 121 K HN 0.530 nan 8.250 nan 0.000 0.457 122 N N 0.342 119.100 118.700 0.096 0.000 2.268 122 N HA 0.157 4.860 4.740 -0.062 0.000 0.204 122 N C -0.852 174.659 175.510 0.000 0.000 1.124 122 N CA -0.170 52.911 53.050 0.053 0.000 0.838 122 N CB 0.462 38.975 38.487 0.044 0.000 0.994 122 N HN 0.091 nan 8.380 nan 0.000 0.489 123 I N 1.028 121.616 120.570 0.030 0.000 2.509 123 I HA 0.282 4.415 4.170 -0.062 0.000 0.293 123 I C 0.056 176.161 176.117 -0.019 0.000 1.020 123 I CA -1.184 60.096 61.300 -0.032 0.000 1.088 123 I CB 1.603 39.630 38.000 0.044 0.000 1.267 123 I HN -0.081 nan 8.210 nan 0.000 0.430 124 I N 4.133 124.665 120.570 -0.064 0.000 2.683 124 I HA -0.061 4.072 4.170 -0.062 0.000 0.286 124 I C 0.705 176.842 176.117 0.034 0.000 1.175 124 I CA 1.109 62.393 61.300 -0.026 0.000 1.429 124 I CB 0.525 38.497 38.000 -0.047 0.000 1.371 124 I HN 0.518 nan 8.210 nan 0.000 0.569 125 S N 7.143 122.863 115.700 0.035 0.000 2.562 125 S HA 0.423 4.856 4.470 -0.062 0.000 0.275 125 S C -0.577 174.057 174.600 0.057 0.000 1.281 125 S CA -0.572 57.661 58.200 0.055 0.000 1.045 125 S CB 1.043 64.265 63.200 0.038 0.000 0.962 125 S HN 0.489 nan 8.310 nan 0.000 0.503 126 L N 4.580 125.846 121.223 0.071 0.000 2.276 126 L HA 0.416 4.719 4.340 -0.062 0.000 0.286 126 L C 0.241 177.150 176.870 0.065 0.000 1.061 126 L CA 0.352 55.232 54.840 0.067 0.000 0.807 126 L CB 0.363 42.464 42.059 0.070 0.000 1.177 126 L HN 0.753 nan 8.230 nan 0.000 0.429 127 L N 3.459 124.726 121.223 0.073 0.000 2.388 127 L HA 0.364 4.667 4.340 -0.062 0.000 0.209 127 L C 0.186 177.127 176.870 0.118 0.000 1.061 127 L CA 0.078 54.971 54.840 0.088 0.000 0.834 127 L CB 0.023 42.138 42.059 0.094 0.000 1.029 127 L HN 0.639 nan 8.230 nan 0.000 0.473 128 N N -1.012 117.775 118.700 0.145 0.000 2.504 128 N HA 0.440 5.143 4.740 -0.062 0.000 0.268 128 N C -1.732 173.900 175.510 0.203 0.000 1.184 128 N CA -0.198 52.978 53.050 0.211 0.000 0.875 128 N CB 2.716 41.410 38.487 0.345 0.000 1.630 128 N HN -0.290 nan 8.380 nan 0.000 0.486 129 V N 2.873 122.921 119.914 0.224 0.000 2.686 129 V HA 0.734 4.816 4.120 -0.062 0.000 0.306 129 V C -1.070 175.203 176.094 0.298 0.000 1.065 129 V CA -0.673 61.722 62.300 0.159 0.000 0.894 129 V CB 1.134 33.008 31.823 0.086 0.000 1.004 129 V HN 0.602 nan 8.190 nan 0.000 0.424 130 F N 1.194 121.278 119.950 0.224 0.000 2.668 130 F HA 0.860 5.350 4.527 -0.062 0.000 0.309 130 F C -0.711 175.291 175.800 0.337 0.000 1.117 130 F CA -0.815 57.345 58.000 0.267 0.000 0.951 130 F CB 2.019 41.214 39.000 0.326 0.000 1.323 130 F HN 0.390 nan 8.300 nan 0.000 0.451 131 T N 2.063 116.939 114.554 0.536 0.000 2.841 131 T HA 0.512 4.825 4.350 -0.062 0.000 0.283 131 T C -2.142 172.722 174.700 0.274 0.000 1.000 131 T CA -2.045 60.329 62.100 0.456 0.000 0.977 131 T CB 1.778 70.941 68.868 0.492 0.000 0.979 131 T HN 0.564 nan 8.240 nan 0.000 0.446 132 P HA 0.053 nan 4.420 nan 0.000 0.229 132 P C 0.016 177.125 177.300 -0.318 0.000 1.160 132 P CA 0.481 63.080 63.100 -0.835 0.000 0.777 132 P CB 0.252 31.518 31.700 -0.723 0.000 0.814 133 Q N -0.048 119.758 119.800 0.011 0.000 2.340 133 Q HA 0.166 4.469 4.340 -0.062 0.000 0.249 133 Q C 1.301 177.410 176.000 0.182 0.000 0.957 133 Q CA 0.256 56.127 55.803 0.112 0.000 0.882 133 Q CB 0.761 29.622 28.738 0.206 0.000 1.235 133 Q HN -0.143 nan 8.270 nan 0.000 0.439 134 K N 0.235 120.722 120.400 0.146 0.000 2.354 134 K HA 0.122 4.404 4.320 -0.062 0.000 0.194 134 K C 0.093 176.802 176.600 0.182 0.000 1.038 134 K CA 0.493 56.878 56.287 0.162 0.000 1.052 134 K CB 0.723 33.292 32.500 0.115 0.000 0.861 134 K HN 0.896 nan 8.250 nan 0.000 0.535 135 T N -2.858 111.766 114.554 0.116 0.000 2.865 135 T HA 0.270 4.582 4.350 -0.062 0.000 0.294 135 T C 0.838 175.349 174.700 -0.316 0.000 1.119 135 T CA -0.821 61.272 62.100 -0.013 0.000 1.007 135 T CB 1.278 70.133 68.868 -0.021 0.000 1.225 135 T HN -0.126 nan 8.240 nan 0.000 0.515 136 L N 0.848 121.712 121.223 -0.598 0.000 2.083 136 L HA 0.066 4.369 4.340 -0.062 0.000 0.209 136 L C 2.369 179.059 176.870 -0.300 0.000 1.083 136 L CA 1.969 56.343 54.840 -0.778 0.000 0.752 136 L CB -0.935 40.765 42.059 -0.598 0.000 0.899 136 L HN 0.843 nan 8.230 nan 0.000 0.433 137 E N -0.199 119.893 120.200 -0.179 0.000 2.077 137 E HA -0.220 4.093 4.350 -0.062 0.000 0.193 137 E C 2.097 178.671 176.600 -0.043 0.000 0.989 137 E CA 1.721 58.065 56.400 -0.093 0.000 0.800 137 E CB -0.209 29.453 29.700 -0.063 0.000 0.746 137 E HN 0.583 nan 8.360 nan 0.000 0.452 138 E N -0.196 119.993 120.200 -0.018 0.000 2.285 138 E HA -0.046 4.267 4.350 -0.062 0.000 0.194 138 E C -0.009 176.648 176.600 0.096 0.000 0.997 138 E CA -0.297 56.123 56.400 0.033 0.000 0.845 138 E CB -0.041 29.685 29.700 0.044 0.000 0.782 138 E HN 0.127 nan 8.360 nan 0.000 0.491 139 F N 1.863 121.764 119.950 -0.082 0.000 2.623 139 F HA -0.162 4.328 4.527 -0.062 0.000 0.383 139 F C 0.982 176.877 175.800 0.159 0.000 1.077 139 F CA 0.990 58.996 58.000 0.009 0.000 1.268 139 F CB 0.419 39.333 39.000 -0.144 0.000 1.053 139 F HN -0.092 nan 8.300 nan 0.000 0.571 140 Q N 2.101 121.721 119.800 -0.299 0.000 2.497 140 Q HA 0.121 4.424 4.340 -0.062 0.000 0.201 140 Q C -0.813 174.874 176.000 -0.522 0.000 0.724 140 Q CA -0.112 55.505 55.803 -0.310 0.000 0.923 140 Q CB 0.789 29.445 28.738 -0.137 0.000 1.302 140 Q HN 0.539 nan 8.270 nan 0.000 0.484 141 D N 0.794 121.003 120.400 -0.318 0.000 2.342 141 D HA 0.445 5.048 4.640 -0.062 0.000 0.243 141 D C -0.867 175.360 176.300 -0.121 0.000 1.019 141 D CA -0.373 53.436 54.000 -0.319 0.000 0.864 141 D CB 2.951 43.544 40.800 -0.344 0.000 1.315 141 D HN -0.151 nan 8.370 nan 0.000 0.468 142 V N 1.915 121.681 119.914 -0.246 0.000 2.555 142 V HA 0.334 4.416 4.120 -0.062 0.000 0.302 142 V C -1.081 174.749 176.094 -0.440 0.000 1.038 142 V CA -0.717 61.514 62.300 -0.115 0.000 0.887 142 V CB 1.177 33.017 31.823 0.029 0.000 0.991 142 V HN 0.401 nan 8.190 nan 0.000 0.434 143 Y N 4.485 124.536 120.300 -0.415 0.000 2.328 143 Y HA 0.607 5.119 4.550 -0.062 0.000 0.337 143 Y C 0.015 175.637 175.900 -0.463 0.000 0.966 143 Y CA -0.670 57.083 58.100 -0.578 0.000 1.136 143 Y CB 1.503 39.277 38.460 -1.144 0.000 1.170 143 Y HN 0.403 nan 8.280 nan 0.000 0.470 144 L N 4.639 125.787 121.223 -0.125 0.000 2.275 144 L HA 0.574 4.877 4.340 -0.062 0.000 0.288 144 L C -0.698 176.156 176.870 -0.028 0.000 1.046 144 L CA -1.064 53.743 54.840 -0.055 0.000 0.805 144 L CB 1.103 43.147 42.059 -0.025 0.000 1.193 144 L HN 0.311 nan 8.230 nan 0.000 0.426 145 V N 4.740 124.656 119.914 0.004 0.000 2.347 145 V HA 0.454 4.537 4.120 -0.062 0.000 0.280 145 V C 0.233 176.339 176.094 0.021 0.000 1.021 145 V CA -0.243 62.052 62.300 -0.009 0.000 0.847 145 V CB 1.366 33.194 31.823 0.008 0.000 0.990 145 V HN 0.749 nan 8.190 nan 0.000 0.444 146 M N 3.333 122.935 119.600 0.004 0.000 2.724 146 M HA 0.537 4.980 4.480 -0.062 0.000 0.310 146 M C 0.098 176.407 176.300 0.014 0.000 1.217 146 M CA -0.751 54.560 55.300 0.017 0.000 0.894 146 M CB 2.101 34.707 32.600 0.011 0.000 1.719 146 M HN 0.755 nan 8.290 nan 0.000 0.479 147 E N 0.854 121.065 120.200 0.018 0.000 2.390 147 E HA 0.448 4.760 4.350 -0.062 0.000 0.261 147 E C -1.363 175.240 176.600 0.006 0.000 1.076 147 E CA -0.700 55.709 56.400 0.016 0.000 0.905 147 E CB 0.981 30.689 29.700 0.014 0.000 0.984 147 E HN 0.379 nan 8.360 nan 0.000 0.427 148 L N 2.155 123.384 121.223 0.009 0.000 2.334 148 L HA 0.414 4.716 4.340 -0.062 0.000 0.273 148 L C -0.541 176.330 176.870 0.002 0.000 1.013 148 L CA -0.536 54.307 54.840 0.005 0.000 0.816 148 L CB 1.619 43.687 42.059 0.015 0.000 1.278 148 L HN 0.745 nan 8.230 nan 0.000 0.431 149 M N 1.327 120.923 119.600 -0.007 0.000 2.461 149 M HA 0.401 4.844 4.480 -0.062 0.000 0.253 149 M C -0.192 176.103 176.300 -0.007 0.000 0.930 149 M CA -0.440 54.854 55.300 -0.010 0.000 1.313 149 M CB 0.429 33.015 32.600 -0.023 0.000 1.437 149 M HN 0.464 nan 8.290 nan 0.000 0.713 150 D N -0.472 119.921 120.400 -0.011 0.000 2.482 150 D HA 0.472 5.074 4.640 -0.062 0.000 0.251 150 D C -0.199 176.093 176.300 -0.013 0.000 1.073 150 D CA 0.495 54.489 54.000 -0.009 0.000 0.892 150 D CB 1.313 42.110 40.800 -0.006 0.000 1.202 150 D HN 0.506 nan 8.370 nan 0.000 0.496 151 A N 0.148 122.956 122.820 -0.019 0.000 2.610 151 A HA 0.474 4.757 4.320 -0.062 0.000 0.291 151 A C -0.868 176.697 177.584 -0.032 0.000 1.086 151 A CA -0.753 51.271 52.037 -0.022 0.000 0.677 151 A CB 1.143 20.132 19.000 -0.018 0.000 1.278 151 A HN -0.150 nan 8.150 nan 0.000 0.414 152 N N 0.529 119.209 118.700 -0.033 0.000 2.444 152 N HA 0.148 4.851 4.740 -0.062 0.000 0.255 152 N C 1.073 176.558 175.510 -0.042 0.000 1.255 152 N CA -0.412 52.612 53.050 -0.043 0.000 0.933 152 N CB 0.971 39.434 38.487 -0.040 0.000 1.143 152 N HN 0.631 nan 8.380 nan 0.000 0.453 153 L N 0.665 121.854 121.223 -0.057 0.000 2.265 153 L HA -0.159 4.144 4.340 -0.062 0.000 0.215 153 L C 1.776 178.626 176.870 -0.033 0.000 1.117 153 L CA 0.891 55.699 54.840 -0.054 0.000 0.782 153 L CB -0.123 41.887 42.059 -0.082 0.000 0.914 153 L HN 0.628 nan 8.230 nan 0.000 0.441 154 C N -0.301 118.981 119.300 -0.030 0.000 2.403 154 C HA -0.224 4.198 4.460 -0.062 0.000 0.277 154 C C 2.629 177.621 174.990 0.003 0.000 1.248 154 C CA 0.849 59.863 59.018 -0.006 0.000 1.762 154 C CB -1.036 26.701 27.740 -0.006 0.000 2.014 154 C HN 0.593 nan 8.230 nan 0.000 0.486 155 Q N -0.095 119.701 119.800 -0.005 0.000 2.187 155 Q HA -0.049 4.253 4.340 -0.062 0.000 0.199 155 Q C 2.296 178.299 176.000 0.004 0.000 0.957 155 Q CA 0.999 56.800 55.803 -0.003 0.000 0.857 155 Q CB -0.186 28.546 28.738 -0.010 0.000 0.929 155 Q HN 0.575 nan 8.270 nan 0.000 0.453 156 V N 1.015 120.932 119.914 0.004 0.000 2.515 156 V HA -0.207 3.875 4.120 -0.062 0.000 0.250 156 V C 2.035 178.156 176.094 0.044 0.000 1.058 156 V CA 1.321 63.630 62.300 0.015 0.000 1.064 156 V CB -0.311 31.514 31.823 0.002 0.000 0.675 156 V HN 0.337 nan 8.190 nan 0.000 0.461 157 I N -0.224 120.374 120.570 0.047 0.000 2.454 157 I HA -0.257 3.876 4.170 -0.062 0.000 0.254 157 I C 2.392 178.619 176.117 0.184 0.000 1.156 157 I CA 1.347 62.702 61.300 0.091 0.000 1.433 157 I CB -0.156 37.879 38.000 0.059 0.000 1.082 157 I HN 0.385 nan 8.210 nan 0.000 0.432 158 Q N 0.446 120.296 119.800 0.084 0.000 2.482 158 Q HA 0.040 4.343 4.340 -0.062 0.000 0.209 158 Q C 0.511 176.469 176.000 -0.069 0.000 0.961 158 Q CA 0.388 56.203 55.803 0.019 0.000 0.945 158 Q CB 0.118 28.850 28.738 -0.009 0.000 1.012 158 Q HN 0.528 nan 8.270 nan 0.000 0.515 159 M N -0.641 118.957 119.600 -0.003 0.000 2.662 159 M HA 0.433 4.875 4.480 -0.062 0.000 0.310 159 M C -1.130 175.209 176.300 0.065 0.000 1.204 159 M CA -0.977 54.299 55.300 -0.040 0.000 0.891 159 M CB 1.829 34.421 32.600 -0.012 0.000 1.732 159 M HN -0.115 nan 8.290 nan 0.000 0.467 160 E N 2.699 122.910 120.200 0.018 0.000 2.229 160 E HA 0.611 4.923 4.350 -0.062 0.000 0.283 160 E C -1.534 175.105 176.600 0.064 0.000 1.030 160 E CA -0.677 55.790 56.400 0.111 0.000 0.836 160 E CB 1.268 31.013 29.700 0.074 0.000 1.068 160 E HN 0.685 nan 8.360 nan 0.000 0.401 161 L N 3.206 124.469 121.223 0.067 0.000 2.331 161 L HA 0.283 4.586 4.340 -0.062 0.000 0.275 161 L C 0.528 177.404 176.870 0.010 0.000 1.022 161 L CA -1.161 53.706 54.840 0.046 0.000 0.812 161 L CB 1.337 43.433 42.059 0.063 0.000 1.257 161 L HN 0.713 nan 8.230 nan 0.000 0.435 162 D N 0.093 120.510 120.400 0.028 0.000 2.361 162 D HA -0.051 4.552 4.640 -0.062 0.000 0.239 162 D C 0.485 176.823 176.300 0.063 0.000 1.200 162 D CA -0.343 53.670 54.000 0.023 0.000 0.915 162 D CB 0.923 41.775 40.800 0.086 0.000 1.170 162 D HN 0.528 nan 8.370 nan 0.000 0.444 163 H N 0.088 119.296 119.070 0.231 0.000 2.457 163 H HA -0.070 4.455 4.556 -0.053 0.000 0.294 163 H C 1.433 176.881 175.328 0.199 0.000 1.064 163 H CA 1.095 57.301 56.048 0.263 0.000 1.330 163 H CB 0.212 30.136 29.762 0.270 0.000 1.395 163 H HN 0.499 nan 8.280 nan 0.000 0.541 164 E N 0.574 120.977 120.200 0.339 0.000 2.072 164 E HA -0.059 4.254 4.350 -0.062 0.000 0.191 164 E C 2.449 179.254 176.600 0.342 0.000 0.985 164 E CA 0.667 57.304 56.400 0.395 0.000 0.801 164 E CB 0.021 29.922 29.700 0.335 0.000 0.750 164 E HN 0.359 nan 8.360 nan 0.000 0.452 165 R N -0.273 120.351 120.500 0.207 0.000 2.062 165 R HA 0.031 4.334 4.340 -0.062 0.000 0.229 165 R C 2.483 178.864 176.300 0.136 0.000 1.128 165 R CA 1.355 57.538 56.100 0.137 0.000 0.960 165 R CB -0.388 29.970 30.300 0.096 0.000 0.855 165 R HN 0.220 nan 8.270 nan 0.000 0.432 166 M N 1.240 120.937 119.600 0.162 0.000 2.065 166 M HA -0.216 4.226 4.480 -0.062 0.000 0.259 166 M C 2.323 178.740 176.300 0.196 0.000 1.069 166 M CA 2.402 57.811 55.300 0.182 0.000 1.110 166 M CB -0.125 32.630 32.600 0.259 0.000 1.328 166 M HN 0.179 nan 8.290 nan 0.000 0.405 167 S N -0.747 115.059 115.700 0.177 0.000 2.399 167 S HA -0.216 4.217 4.470 -0.062 0.000 0.231 167 S C 1.894 176.605 174.600 0.184 0.000 1.022 167 S CA 1.134 59.377 58.200 0.072 0.000 0.983 167 S CB -1.090 61.899 63.200 -0.352 0.000 0.803 167 S HN 0.703 nan 8.310 nan 0.000 0.480 168 Y N 2.399 122.616 120.300 -0.138 0.000 2.200 168 Y HA 0.114 4.626 4.550 -0.065 0.000 0.290 168 Y C 1.977 177.740 175.900 -0.228 0.000 1.137 168 Y CA 0.898 58.623 58.100 -0.624 0.000 1.163 168 Y CB -0.628 37.219 38.460 -1.023 0.000 0.988 168 Y HN 0.225 nan 8.280 nan 0.000 0.518 169 L N -1.093 120.003 121.223 -0.213 0.000 1.989 169 L HA -0.281 4.021 4.340 -0.062 0.000 0.211 169 L C 2.349 179.125 176.870 -0.156 0.000 1.071 169 L CA 1.001 55.711 54.840 -0.217 0.000 0.749 169 L CB -0.887 41.120 42.059 -0.087 0.000 0.890 169 L HN 0.215 nan 8.230 nan 0.000 0.431 170 L N -0.931 120.273 121.223 -0.033 0.000 2.042 170 L HA -0.272 4.030 4.340 -0.062 0.000 0.210 170 L C 2.454 179.341 176.870 0.028 0.000 1.076 170 L CA 1.795 56.646 54.840 0.019 0.000 0.749 170 L CB -1.326 40.805 42.059 0.120 0.000 0.893 170 L HN 0.263 nan 8.230 nan 0.000 0.432 171 Y N 0.415 120.679 120.300 -0.059 0.000 2.165 171 Y HA -0.300 4.214 4.550 -0.061 0.000 0.286 171 Y C 2.630 178.456 175.900 -0.123 0.000 1.155 171 Y CA 1.966 60.050 58.100 -0.026 0.000 1.164 171 Y CB -0.214 38.283 38.460 0.062 0.000 0.978 171 Y HN 0.312 nan 8.280 nan 0.000 0.513 172 Q N -0.429 119.133 119.800 -0.396 0.000 2.046 172 Q HA -0.174 4.128 4.340 -0.062 0.000 0.200 172 Q C 2.399 178.202 176.000 -0.330 0.000 0.975 172 Q CA 1.845 57.369 55.803 -0.464 0.000 0.836 172 Q CB -0.202 28.256 28.738 -0.467 0.000 0.896 172 Q HN 0.549 nan 8.270 nan 0.000 0.428 173 M N 0.318 119.767 119.600 -0.252 0.000 2.089 173 M HA -0.254 4.189 4.480 -0.062 0.000 0.257 173 M C 2.095 178.271 176.300 -0.207 0.000 1.071 173 M CA 1.583 56.760 55.300 -0.205 0.000 1.096 173 M CB -0.366 32.141 32.600 -0.154 0.000 1.330 173 M HN 0.236 nan 8.290 nan 0.000 0.403 174 L N -1.189 119.917 121.223 -0.196 0.000 2.093 174 L HA -0.223 4.079 4.340 -0.062 0.000 0.208 174 L C 2.576 179.304 176.870 -0.237 0.000 1.085 174 L CA 0.847 55.587 54.840 -0.166 0.000 0.755 174 L CB -0.531 41.481 42.059 -0.077 0.000 0.904 174 L HN 0.450 nan 8.230 nan 0.000 0.435 175 C N -0.198 118.889 119.300 -0.355 0.000 2.453 175 C HA -0.088 4.335 4.460 -0.062 0.000 0.277 175 C C 2.914 177.686 174.990 -0.364 0.000 1.262 175 C CA 0.948 59.758 59.018 -0.346 0.000 1.718 175 C CB -1.426 26.074 27.740 -0.400 0.000 2.031 175 C HN 0.698 nan 8.230 nan 0.000 0.480 176 G N 0.349 108.950 108.800 -0.331 0.000 2.421 176 G HA2 -0.177 3.746 3.960 -0.062 0.000 0.216 176 G HA3 -0.177 3.746 3.960 -0.062 0.000 0.216 176 G C 1.484 176.212 174.900 -0.286 0.000 1.171 176 G CA 0.813 45.707 45.100 -0.342 0.000 0.775 176 G HN 0.533 nan 8.290 nan 0.000 0.543 177 I N 0.264 120.664 120.570 -0.283 0.000 2.226 177 I HA -0.147 3.986 4.170 -0.062 0.000 0.245 177 I C 2.744 178.527 176.117 -0.556 0.000 1.100 177 I CA 1.263 62.339 61.300 -0.374 0.000 1.374 177 I CB -0.131 37.667 38.000 -0.338 0.000 1.057 177 I HN 0.126 nan 8.210 nan 0.000 0.413 178 K N 0.102 120.287 120.400 -0.357 0.000 2.057 178 K HA -0.257 4.026 4.320 -0.062 0.000 0.206 178 K C 2.249 178.776 176.600 -0.121 0.000 1.050 178 K CA 1.573 57.728 56.287 -0.221 0.000 0.935 178 K CB -0.154 32.293 32.500 -0.089 0.000 0.715 178 K HN 0.294 nan 8.250 nan 0.000 0.439 179 H N 0.394 119.305 119.070 -0.266 0.000 2.352 179 H HA -0.118 4.401 4.556 -0.063 0.000 0.299 179 H C 1.817 177.091 175.328 -0.090 0.000 1.097 179 H CA 1.659 57.581 56.048 -0.211 0.000 1.311 179 H CB -0.055 29.419 29.762 -0.480 0.000 1.377 179 H HN 0.054 nan 8.280 nan 0.000 0.504 180 L N 0.158 121.335 121.223 -0.075 0.000 2.042 180 L HA -0.199 4.104 4.340 -0.062 0.000 0.210 180 L C 2.222 179.147 176.870 0.092 0.000 1.076 180 L CA 2.013 56.862 54.840 0.014 0.000 0.749 180 L CB -1.133 40.973 42.059 0.079 0.000 0.893 180 L HN 0.530 nan 8.230 nan 0.000 0.432 181 H N -1.802 117.276 119.070 0.013 0.000 2.421 181 H HA -0.098 4.421 4.556 -0.063 0.000 0.298 181 H C 2.222 177.550 175.328 0.001 0.000 1.087 181 H CA 1.043 57.109 56.048 0.029 0.000 1.330 181 H CB 0.140 29.930 29.762 0.045 0.000 1.388 181 H HN 0.436 nan 8.280 nan 0.000 0.526 182 S N 0.274 116.023 115.700 0.081 0.000 2.522 182 S HA 0.084 4.517 4.470 -0.062 0.000 0.227 182 S C 1.947 176.527 174.600 -0.034 0.000 0.986 182 S CA 0.395 58.603 58.200 0.013 0.000 0.929 182 S CB 0.271 63.458 63.200 -0.021 0.000 0.769 182 S HN 0.401 nan 8.310 nan 0.000 0.529 183 A N 0.532 123.320 122.820 -0.053 0.000 2.308 183 A HA 0.627 4.909 4.320 -0.062 0.000 0.217 183 A C 1.665 179.253 177.584 0.007 0.000 1.216 183 A CA 0.348 52.357 52.037 -0.047 0.000 0.864 183 A CB -0.811 18.139 19.000 -0.084 0.000 0.902 183 A HN 1.452 nan 8.150 nan 0.000 0.499 184 G N -0.717 108.109 108.800 0.043 0.000 2.141 184 G HA2 -0.209 3.714 3.960 -0.062 0.000 0.242 184 G HA3 -0.209 3.714 3.960 -0.062 0.000 0.242 184 G C 0.024 174.979 174.900 0.092 0.000 0.982 184 G CA 0.208 45.343 45.100 0.058 0.000 0.662 184 G HN 0.466 nan 8.290 nan 0.000 0.527 185 I N 1.628 122.273 120.570 0.126 0.000 2.291 185 I HA 0.410 4.543 4.170 -0.062 0.000 0.292 185 I C 0.554 176.835 176.117 0.272 0.000 1.064 185 I CA -0.535 60.864 61.300 0.165 0.000 1.269 185 I CB 0.797 38.893 38.000 0.159 0.000 1.418 185 I HN 0.019 nan 8.210 nan 0.000 0.485 186 I N 5.710 126.418 120.570 0.230 0.000 2.321 186 I HA 0.149 4.282 4.170 -0.062 0.000 0.291 186 I C 1.298 177.539 176.117 0.207 0.000 0.998 186 I CA -0.416 61.036 61.300 0.253 0.000 1.227 186 I CB 1.169 39.288 38.000 0.198 0.000 1.368 186 I HN 0.644 nan 8.210 nan 0.000 0.466 187 H N 6.761 125.928 119.070 0.161 0.000 2.294 187 H HA 0.040 4.559 4.556 -0.061 0.000 0.306 187 H C 1.167 176.511 175.328 0.027 0.000 1.065 187 H CA 1.692 57.797 56.048 0.095 0.000 1.343 187 H CB 0.422 30.232 29.762 0.081 0.000 1.396 187 H HN 0.616 nan 8.280 nan 0.000 0.506 188 R N -0.741 119.916 120.500 0.262 0.000 3.922 188 R HA -0.185 4.118 4.340 -0.062 0.000 0.447 188 R C -0.356 176.065 176.300 0.201 0.000 1.035 188 R CA 1.253 57.419 56.100 0.110 0.000 1.289 188 R CB -1.353 28.876 30.300 -0.119 0.000 1.906 188 R HN 0.386 nan 8.270 nan 0.000 0.540 189 D N -0.610 120.039 120.400 0.415 0.000 2.712 189 D HA 0.189 4.792 4.640 -0.062 0.000 0.300 189 D C -0.887 175.540 176.300 0.211 0.000 1.521 189 D CA -0.323 53.853 54.000 0.294 0.000 0.790 189 D CB 0.425 41.347 40.800 0.204 0.000 1.155 189 D HN 0.010 nan 8.370 nan 0.000 0.456 190 L N 2.091 123.280 121.223 -0.057 0.000 2.584 190 L HA 0.108 4.411 4.340 -0.062 0.000 0.272 190 L C 0.701 177.454 176.870 -0.195 0.000 1.195 190 L CA 1.106 55.771 54.840 -0.292 0.000 0.920 190 L CB 0.135 42.001 42.059 -0.322 0.000 1.173 190 L HN 0.096 nan 8.230 nan 0.000 0.489 191 K N 2.826 123.053 120.400 -0.287 0.000 2.509 191 K HA 0.545 4.828 4.320 -0.062 0.000 0.266 191 K C -2.663 173.689 176.600 -0.413 0.000 0.987 191 K CA -1.778 54.177 56.287 -0.553 0.000 0.868 191 K CB 1.494 33.739 32.500 -0.427 0.000 1.421 191 K HN -0.043 nan 8.250 nan 0.000 0.444 192 P HA -0.183 nan 4.420 nan 0.000 0.220 192 P C 1.125 178.331 177.300 -0.157 0.000 1.148 192 P CA 1.424 64.379 63.100 -0.241 0.000 0.803 192 P CB 0.115 31.711 31.700 -0.173 0.000 0.782 193 S N -1.867 113.745 115.700 -0.145 0.000 2.489 193 S HA -0.006 4.427 4.470 -0.062 0.000 0.228 193 S C 1.526 176.070 174.600 -0.092 0.000 0.995 193 S CA 0.568 58.711 58.200 -0.094 0.000 0.934 193 S CB -0.957 62.201 63.200 -0.071 0.000 0.771 193 S HN 0.049 nan 8.310 nan 0.000 0.522 194 N N 1.246 119.879 118.700 -0.111 0.000 2.322 194 N HA 0.363 5.066 4.740 -0.062 0.000 0.194 194 N C -0.481 174.958 175.510 -0.119 0.000 1.126 194 N CA 0.223 53.214 53.050 -0.097 0.000 0.845 194 N CB 0.186 38.626 38.487 -0.078 0.000 0.976 194 N HN 0.536 nan 8.380 nan 0.000 0.475 195 I N 0.758 121.253 120.570 -0.124 0.000 2.499 195 I HA 0.296 4.428 4.170 -0.062 0.000 0.288 195 I C -0.499 175.557 176.117 -0.100 0.000 1.048 195 I CA -1.173 60.050 61.300 -0.127 0.000 1.062 195 I CB 2.190 40.100 38.000 -0.149 0.000 1.238 195 I HN -0.298 nan 8.210 nan 0.000 0.426 196 V N 4.723 124.582 119.914 -0.092 0.000 2.769 196 V HA 0.887 4.970 4.120 -0.062 0.000 0.312 196 V C -0.362 175.690 176.094 -0.070 0.000 1.061 196 V CA -0.687 61.570 62.300 -0.071 0.000 0.931 196 V CB 1.800 33.588 31.823 -0.059 0.000 1.010 196 V HN 0.554 nan 8.190 nan 0.000 0.433 197 V N 0.405 120.287 119.914 -0.054 0.000 3.040 197 V HA 0.756 4.839 4.120 -0.062 0.000 0.312 197 V C -0.550 175.526 176.094 -0.030 0.000 1.115 197 V CA -0.846 61.425 62.300 -0.048 0.000 0.998 197 V CB 1.876 33.673 31.823 -0.044 0.000 1.042 197 V HN 1.165 nan 8.190 nan 0.000 0.433 198 K N 0.805 121.191 120.400 -0.022 0.000 2.295 198 K HA 0.557 4.840 4.320 -0.062 0.000 0.239 198 K C 1.067 177.666 176.600 -0.002 0.000 0.991 198 K CA -0.268 56.013 56.287 -0.010 0.000 0.845 198 K CB 2.251 34.747 32.500 -0.006 0.000 1.197 198 K HN 0.817 nan 8.250 nan 0.000 0.441 199 S N 1.086 116.787 115.700 0.001 0.000 2.387 199 S HA -0.189 4.243 4.470 -0.062 0.000 0.230 199 S C 0.880 175.485 174.600 0.008 0.000 1.035 199 S CA 1.970 60.173 58.200 0.004 0.000 1.014 199 S CB -0.322 62.880 63.200 0.003 0.000 0.836 199 S HN 0.773 nan 8.310 nan 0.000 0.466 200 D N -0.391 120.015 120.400 0.011 0.000 2.323 200 D HA 0.099 4.702 4.640 -0.062 0.000 0.239 200 D C 0.731 177.051 176.300 0.033 0.000 1.129 200 D CA 0.074 54.082 54.000 0.013 0.000 0.865 200 D CB -0.762 40.044 40.800 0.010 0.000 0.913 200 D HN 0.322 nan 8.370 nan 0.000 0.517 201 C N -0.227 119.096 119.300 0.038 0.000 5.102 201 C HA -0.194 4.228 4.460 -0.062 0.000 0.236 201 C C 0.807 175.840 174.990 0.073 0.000 1.316 201 C CA 1.022 60.081 59.018 0.068 0.000 1.394 201 C CB -2.761 25.046 27.740 0.111 0.000 1.902 201 C HN 0.685 nan 8.230 nan 0.000 0.644 202 T N -0.202 114.382 114.554 0.050 0.000 2.918 202 T HA 0.461 4.773 4.350 -0.062 0.000 0.302 202 T C -0.465 174.185 174.700 -0.084 0.000 1.045 202 T CA 0.067 62.161 62.100 -0.010 0.000 1.114 202 T CB 1.816 70.689 68.868 0.009 0.000 0.965 202 T HN 1.012 nan 8.240 nan 0.000 0.540 203 L N 1.074 122.207 121.223 -0.150 0.000 2.401 203 L HA 0.741 5.044 4.340 -0.062 0.000 0.266 203 L C -0.988 175.803 176.870 -0.132 0.000 0.991 203 L CA -0.888 53.862 54.840 -0.151 0.000 0.818 203 L CB 1.894 43.828 42.059 -0.209 0.000 1.321 203 L HN 0.762 nan 8.230 nan 0.000 0.413 204 K N 4.776 125.109 120.400 -0.112 0.000 2.464 204 K HA 0.557 4.840 4.320 -0.062 0.000 0.253 204 K C -1.348 175.177 176.600 -0.126 0.000 0.933 204 K CA -0.545 55.679 56.287 -0.105 0.000 0.801 204 K CB 2.636 35.090 32.500 -0.077 0.000 1.271 204 K HN 0.454 nan 8.250 nan 0.000 0.430 205 I N 3.645 124.126 120.570 -0.148 0.000 2.428 205 I HA 0.067 4.200 4.170 -0.062 0.000 0.289 205 I C 1.093 177.085 176.117 -0.208 0.000 1.019 205 I CA -0.182 61.009 61.300 -0.183 0.000 1.351 205 I CB 0.760 38.634 38.000 -0.210 0.000 1.412 205 I HN 0.526 nan 8.210 nan 0.000 0.513 206 L N 3.795 124.910 121.223 -0.180 0.000 2.202 206 L HA 0.046 4.348 4.340 -0.062 0.000 0.205 206 L C 0.579 177.306 176.870 -0.238 0.000 1.083 206 L CA 0.652 55.392 54.840 -0.165 0.000 0.790 206 L CB -0.181 41.818 42.059 -0.099 0.000 0.942 206 L HN 0.738 nan 8.230 nan 0.000 0.452 207 D N -2.065 118.190 120.400 -0.242 0.000 2.533 207 D HA 0.153 4.756 4.640 -0.062 0.000 0.247 207 D C -0.306 175.745 176.300 -0.414 0.000 1.056 207 D CA -0.587 53.270 54.000 -0.239 0.000 1.054 207 D CB 1.353 42.127 40.800 -0.044 0.000 1.400 207 D HN -0.104 nan 8.370 nan 0.000 0.533 208 F N -0.369 119.518 119.950 -0.105 0.000 2.654 208 F HA 0.478 4.968 4.527 -0.062 0.000 0.303 208 F C 1.571 177.017 175.800 -0.590 0.000 1.099 208 F CA 0.406 58.273 58.000 -0.221 0.000 1.270 208 F CB 0.680 39.625 39.000 -0.092 0.000 1.024 208 F HN 0.802 nan 8.300 nan 0.000 0.548 209 G N 0.601 108.980 108.800 -0.703 0.000 2.542 209 G HA2 -0.225 3.698 3.960 -0.062 0.000 0.235 209 G HA3 -0.225 3.698 3.960 -0.062 0.000 0.235 209 G C -0.936 173.830 174.900 -0.224 0.000 1.286 209 G CA -1.099 43.556 45.100 -0.743 0.000 0.904 209 G HN -0.056 nan 8.290 nan 0.000 0.577 210 L N 1.564 122.705 121.223 -0.138 0.000 2.426 210 L HA 0.632 4.935 4.340 -0.062 0.000 0.271 210 L C 1.666 178.519 176.870 -0.029 0.000 1.169 210 L CA 0.669 55.476 54.840 -0.055 0.000 0.836 210 L CB 0.378 42.415 42.059 -0.036 0.000 1.112 210 L HN 1.431 nan 8.230 nan 0.000 0.465 218 F N 3.302 123.223 119.950 -0.048 0.000 2.506 218 F HA 0.710 5.199 4.527 -0.062 0.000 0.351 218 F C 0.079 175.837 175.800 -0.069 0.000 1.136 218 F CA 0.222 58.191 58.000 -0.051 0.000 1.298 218 F CB 0.443 39.423 39.000 -0.034 0.000 1.145 218 F HN 0.278 nan 8.300 nan 0.000 0.593 219 M N 6.232 125.159 119.600 -1.123 0.000 2.470 219 M HA 0.288 4.731 4.480 -0.062 0.000 0.285 219 M C -1.130 174.555 176.300 -1.025 0.000 1.213 219 M CA -0.565 54.200 55.300 -0.892 0.000 0.901 219 M CB 2.684 35.002 32.600 -0.470 0.000 1.718 219 M HN 0.589 nan 8.290 nan 0.000 0.469 220 M N 2.200 121.434 119.600 -0.609 0.000 3.266 220 M HA 0.253 4.696 4.480 -0.062 0.000 0.260 220 M C -0.879 175.298 176.300 -0.205 0.000 1.319 220 M CA -0.025 55.073 55.300 -0.338 0.000 1.412 220 M CB 0.424 32.925 32.600 -0.166 0.000 1.113 220 M HN 0.481 nan 8.290 nan 0.000 0.588 221 T N 0.838 115.270 114.554 -0.204 0.000 2.902 221 T HA 0.386 4.698 4.350 -0.062 0.000 0.283 221 T C -1.157 173.436 174.700 -0.177 0.000 1.009 221 T CA -1.065 60.934 62.100 -0.169 0.000 1.051 221 T CB 1.300 70.103 68.868 -0.107 0.000 0.999 221 T HN 0.358 nan 8.240 nan 0.000 0.474 222 P HA 0.004 nan 4.420 nan 0.000 0.220 222 P C -0.138 177.082 177.300 -0.134 0.000 1.152 222 P CA 0.771 63.721 63.100 -0.251 0.000 0.812 222 P CB 0.075 31.540 31.700 -0.392 0.000 0.792 223 Y N -0.248 120.031 120.300 -0.035 0.000 2.314 223 Y HA 0.267 4.780 4.550 -0.062 0.000 0.334 223 Y C 0.998 176.872 175.900 -0.043 0.000 1.266 223 Y CA -1.427 56.654 58.100 -0.031 0.000 1.391 223 Y CB -0.014 38.430 38.460 -0.027 0.000 1.306 223 Y HN -0.295 nan 8.280 nan 0.000 0.558 224 V N 2.888 122.889 119.914 0.144 0.000 2.532 224 V HA 0.435 4.518 4.120 -0.062 0.000 0.295 224 V C -0.705 175.389 176.094 -0.001 0.000 1.041 224 V CA -0.904 61.418 62.300 0.037 0.000 0.926 224 V CB 1.679 33.513 31.823 0.017 0.000 0.992 224 V HN 0.539 nan 8.190 nan 0.000 0.457 225 V N 5.899 125.787 119.914 -0.043 0.000 2.455 225 V HA 0.224 4.306 4.120 -0.062 0.000 0.273 225 V C 0.651 176.674 176.094 -0.118 0.000 1.045 225 V CA -0.172 62.090 62.300 -0.063 0.000 0.976 225 V CB 1.286 33.071 31.823 -0.063 0.000 0.993 225 V HN 1.032 nan 8.190 nan 0.000 0.475 226 T N 6.551 121.027 114.554 -0.129 0.000 2.928 226 T HA 0.151 4.464 4.350 -0.062 0.000 0.305 226 T C 1.103 175.688 174.700 -0.192 0.000 1.035 226 T CA 0.104 62.044 62.100 -0.268 0.000 1.145 226 T CB 0.474 69.267 68.868 -0.124 0.000 0.963 226 T HN 0.653 nan 8.240 nan 0.000 0.545 227 R N 1.205 121.499 120.500 -0.344 0.000 2.446 227 R HA 0.132 4.435 4.340 -0.062 0.000 0.254 227 R C 1.029 177.425 176.300 0.161 0.000 0.918 227 R CA -0.007 56.098 56.100 0.009 0.000 1.069 227 R CB 0.168 30.527 30.300 0.099 0.000 1.194 227 R HN 0.565 nan 8.270 nan 0.000 0.534 228 Y N -0.532 119.852 120.300 0.140 0.000 2.465 228 Y HA -0.171 4.342 4.550 -0.063 0.000 0.289 228 Y C 0.876 176.657 175.900 -0.197 0.000 1.150 228 Y CA 0.618 58.650 58.100 -0.114 0.000 1.293 228 Y CB -0.434 37.751 38.460 -0.459 0.000 0.977 228 Y HN 0.106 nan 8.280 nan 0.000 0.556 229 Y N -1.331 119.219 120.300 0.418 0.000 2.500 229 Y HA 0.296 4.808 4.550 -0.063 0.000 0.246 229 Y C 0.720 176.905 175.900 0.475 0.000 1.146 229 Y CA -1.040 57.297 58.100 0.395 0.000 1.230 229 Y CB 0.267 38.866 38.460 0.230 0.000 1.214 229 Y HN -0.245 nan 8.280 nan 0.000 0.526 230 R N 1.303 122.106 120.500 0.505 0.000 2.410 230 R HA 0.601 4.903 4.340 -0.062 0.000 0.288 230 R C 0.219 176.625 176.300 0.175 0.000 1.051 230 R CA -0.356 55.947 56.100 0.339 0.000 1.021 230 R CB 0.995 31.440 30.300 0.243 0.000 1.032 230 R HN 0.157 nan 8.270 nan 0.000 0.481 231 A N 4.374 127.165 122.820 -0.049 0.000 2.386 231 A HA 0.206 4.489 4.320 -0.062 0.000 0.248 231 A C -1.518 175.740 177.584 -0.543 0.000 1.082 231 A CA -1.262 50.411 52.037 -0.607 0.000 0.789 231 A CB 0.041 18.895 19.000 -0.243 0.000 1.025 231 A HN 0.479 nan 8.150 nan 0.000 0.490 232 P HA -0.242 nan 4.420 nan 0.000 0.217 232 P C 1.264 178.454 177.300 -0.184 0.000 1.151 232 P CA 1.879 64.780 63.100 -0.331 0.000 0.849 232 P CB 0.112 31.647 31.700 -0.274 0.000 0.787 233 E N -0.647 119.479 120.200 -0.123 0.000 2.274 233 E HA -0.065 4.248 4.350 -0.062 0.000 0.194 233 E C 1.684 178.242 176.600 -0.070 0.000 0.996 233 E CA 1.115 57.492 56.400 -0.039 0.000 0.840 233 E CB -1.007 28.726 29.700 0.055 0.000 0.772 233 E HN 0.132 nan 8.360 nan 0.000 0.491 234 V N 1.570 121.410 119.914 -0.123 0.000 2.379 234 V HA -0.118 3.965 4.120 -0.062 0.000 0.243 234 V C 2.570 178.510 176.094 -0.256 0.000 1.035 234 V CA 0.962 63.185 62.300 -0.128 0.000 1.035 234 V CB -0.427 31.339 31.823 -0.096 0.000 0.673 234 V HN 0.119 nan 8.190 nan 0.000 0.457 235 I N 0.133 120.454 120.570 -0.416 0.000 2.264 235 I HA -0.232 3.901 4.170 -0.062 0.000 0.248 235 I C 1.812 177.583 176.117 -0.576 0.000 1.111 235 I CA 1.768 62.592 61.300 -0.793 0.000 1.382 235 I CB -0.119 37.511 38.000 -0.616 0.000 1.060 235 I HN 0.257 nan 8.210 nan 0.000 0.418 236 L N 0.348 121.331 121.223 -0.400 0.000 2.628 236 L HA 0.298 4.601 4.340 -0.062 0.000 0.229 236 L C 1.150 177.897 176.870 -0.206 0.000 1.137 236 L CA -0.073 54.569 54.840 -0.329 0.000 0.909 236 L CB -0.381 41.446 42.059 -0.387 0.000 1.137 236 L HN 0.353 nan 8.230 nan 0.000 0.470 237 G N 2.519 111.223 108.800 -0.160 0.000 2.395 237 G HA2 -0.316 3.607 3.960 -0.062 0.000 0.292 237 G HA3 -0.316 3.607 3.960 -0.062 0.000 0.292 237 G C 0.678 175.540 174.900 -0.062 0.000 0.953 237 G CA 0.948 46.002 45.100 -0.075 0.000 1.207 237 G HN 0.639 nan 8.290 nan 0.000 0.503 238 M N -0.259 119.303 119.600 -0.063 0.000 2.484 238 M HA 0.520 4.963 4.480 -0.062 0.000 0.307 238 M C 0.843 177.120 176.300 -0.038 0.000 1.149 238 M CA 0.710 55.962 55.300 -0.080 0.000 0.972 238 M CB 0.325 32.832 32.600 -0.155 0.000 1.400 238 M HN 1.851 nan 8.290 nan 0.000 0.508 239 G N 1.985 110.801 108.800 0.027 0.000 2.758 239 G HA2 -0.168 3.754 3.960 -0.062 0.000 0.686 239 G HA3 -0.168 3.754 3.960 -0.062 0.000 0.686 239 G C -1.257 173.700 174.900 0.096 0.000 1.389 239 G CA -0.307 44.799 45.100 0.009 0.000 0.845 239 G HN 1.078 nan 8.290 nan 0.000 0.572 240 Y N -1.819 118.471 120.300 -0.017 0.000 2.656 240 Y HA 0.834 5.346 4.550 -0.063 0.000 0.334 240 Y C -0.186 175.708 175.900 -0.009 0.000 1.179 240 Y CA -0.626 57.471 58.100 -0.005 0.000 1.050 240 Y CB 0.925 39.387 38.460 0.004 0.000 1.308 240 Y HN 1.054 nan 8.280 nan 0.000 0.456 241 K N -0.361 120.131 120.400 0.154 0.000 2.047 241 K HA 0.491 4.773 4.320 -0.062 0.000 0.244 241 K C 0.064 176.730 176.600 0.109 0.000 1.048 241 K CA -0.545 55.780 56.287 0.064 0.000 0.871 241 K CB 0.987 33.490 32.500 0.004 0.000 1.445 241 K HN 0.560 nan 8.250 nan 0.000 0.514 242 E N 1.388 121.557 120.200 -0.052 0.000 2.070 242 E HA -0.234 4.079 4.350 -0.062 0.000 0.197 242 E C 1.338 177.924 176.600 -0.024 0.000 1.004 242 E CA 1.880 58.111 56.400 -0.282 0.000 0.805 242 E CB -0.649 28.885 29.700 -0.278 0.000 0.744 242 E HN 0.727 nan 8.360 nan 0.000 0.451 243 N N 1.776 120.530 118.700 0.090 0.000 2.571 243 N HA -0.088 4.615 4.740 -0.062 0.000 0.189 243 N C 1.574 177.202 175.510 0.197 0.000 1.154 243 N CA 0.411 53.559 53.050 0.163 0.000 0.907 243 N CB -0.328 38.247 38.487 0.147 0.000 0.977 243 N HN 0.043 nan 8.380 nan 0.000 0.449 244 V N 0.528 120.553 119.914 0.184 0.000 2.568 244 V HA -0.203 3.879 4.120 -0.062 0.000 0.253 244 V C 1.239 177.469 176.094 0.228 0.000 1.072 244 V CA 2.008 64.419 62.300 0.185 0.000 1.084 244 V CB -0.371 31.525 31.823 0.122 0.000 0.676 244 V HN 0.204 nan 8.190 nan 0.000 0.469 245 D N -0.467 120.075 120.400 0.236 0.000 2.249 245 D HA -0.004 4.599 4.640 -0.062 0.000 0.205 245 D C 2.116 178.537 176.300 0.202 0.000 0.962 245 D CA 0.672 54.809 54.000 0.227 0.000 0.860 245 D CB 0.038 40.994 40.800 0.260 0.000 0.955 245 D HN 0.363 nan 8.370 nan 0.000 0.505 246 I N 0.820 121.521 120.570 0.219 0.000 2.264 246 I HA -0.244 3.888 4.170 -0.062 0.000 0.248 246 I C 2.378 178.619 176.117 0.206 0.000 1.111 246 I CA 0.848 62.255 61.300 0.179 0.000 1.382 246 I CB -0.923 37.182 38.000 0.175 0.000 1.060 246 I HN 0.304 nan 8.210 nan 0.000 0.418 247 W N 2.046 123.415 121.300 0.115 0.000 2.335 247 W HA -0.261 4.362 4.660 -0.062 0.000 0.311 247 W C 2.517 179.136 176.519 0.167 0.000 1.213 247 W CA 1.955 59.385 57.345 0.140 0.000 1.274 247 W CB -0.316 29.230 29.460 0.142 0.000 1.148 247 W HN 0.092 nan 8.180 nan 0.000 0.498 248 S N 0.763 116.649 115.700 0.311 0.000 2.368 248 S HA -0.182 4.251 4.470 -0.062 0.000 0.225 248 S C 1.801 176.451 174.600 0.083 0.000 1.030 248 S CA 1.661 60.003 58.200 0.236 0.000 0.999 248 S CB -0.703 62.633 63.200 0.226 0.000 0.844 248 S HN 0.151 nan 8.310 nan 0.000 0.459 249 V N 1.654 121.590 119.914 0.036 0.000 2.427 249 V HA -0.114 3.969 4.120 -0.062 0.000 0.248 249 V C 2.591 178.657 176.094 -0.048 0.000 1.051 249 V CA 1.805 64.097 62.300 -0.014 0.000 1.048 249 V CB -1.446 30.370 31.823 -0.010 0.000 0.666 249 V HN 0.585 nan 8.190 nan 0.000 0.456 250 G N -1.170 107.575 108.800 -0.093 0.000 2.422 250 G HA2 -0.247 3.676 3.960 -0.062 0.000 0.218 250 G HA3 -0.247 3.676 3.960 -0.062 0.000 0.218 250 G C 1.711 176.498 174.900 -0.188 0.000 1.146 250 G CA 1.290 46.289 45.100 -0.168 0.000 0.769 250 G HN 0.538 nan 8.290 nan 0.000 0.547 251 C N 0.261 119.443 119.300 -0.197 0.000 2.446 251 C HA 0.084 4.507 4.460 -0.062 0.000 0.277 251 C C 2.827 177.842 174.990 0.041 0.000 1.275 251 C CA 0.402 59.358 59.018 -0.103 0.000 1.727 251 C CB -0.964 26.795 27.740 0.032 0.000 2.010 251 C HN 0.470 nan 8.230 nan 0.000 0.486 252 I N 0.678 121.311 120.570 0.106 0.000 2.113 252 I HA -0.303 3.829 4.170 -0.062 0.000 0.238 252 I C 2.699 178.812 176.117 -0.007 0.000 1.070 252 I CA 1.936 63.278 61.300 0.070 0.000 1.332 252 I CB -0.533 37.457 38.000 -0.016 0.000 1.044 252 I HN 0.357 nan 8.210 nan 0.000 0.402 253 M N 0.861 120.435 119.600 -0.044 0.000 2.106 253 M HA -0.187 4.255 4.480 -0.062 0.000 0.259 253 M C 2.144 178.373 176.300 -0.119 0.000 1.068 253 M CA 2.417 57.675 55.300 -0.070 0.000 1.100 253 M CB -0.537 32.014 32.600 -0.082 0.000 1.351 253 M HN 0.299 nan 8.290 nan 0.000 0.404 254 G N -0.440 108.279 108.800 -0.135 0.000 2.422 254 G HA2 -0.237 3.685 3.960 -0.062 0.000 0.218 254 G HA3 -0.237 3.685 3.960 -0.062 0.000 0.218 254 G C 1.314 176.218 174.900 0.007 0.000 1.140 254 G CA 0.928 45.983 45.100 -0.075 0.000 0.775 254 G HN 0.680 nan 8.290 nan 0.000 0.545 255 E N -0.350 119.818 120.200 -0.053 0.000 2.107 255 E HA -0.013 4.299 4.350 -0.062 0.000 0.191 255 E C 2.442 178.970 176.600 -0.121 0.000 0.982 255 E CA 0.368 56.728 56.400 -0.067 0.000 0.809 255 E CB -0.151 29.556 29.700 0.012 0.000 0.756 255 E HN 0.414 nan 8.360 nan 0.000 0.459 256 M N -0.102 119.430 119.600 -0.113 0.000 2.202 256 M HA -0.171 4.272 4.480 -0.062 0.000 0.262 256 M C 2.048 178.118 176.300 -0.383 0.000 1.063 256 M CA 1.083 56.291 55.300 -0.152 0.000 1.097 256 M CB 0.184 32.745 32.600 -0.064 0.000 1.382 256 M HN 0.083 nan 8.290 nan 0.000 0.413 257 V N -0.941 118.762 119.914 -0.353 0.000 2.426 257 V HA -0.129 3.954 4.120 -0.062 0.000 0.242 257 V C 2.188 177.949 176.094 -0.555 0.000 1.036 257 V CA 1.459 63.487 62.300 -0.454 0.000 1.044 257 V CB -0.502 31.111 31.823 -0.350 0.000 0.688 257 V HN 0.391 nan 8.190 nan 0.000 0.462 258 R N -1.593 118.712 120.500 -0.324 0.000 2.200 258 R HA -0.040 4.263 4.340 -0.062 0.000 0.208 258 R C 0.839 177.033 176.300 -0.176 0.000 1.033 258 R CA 0.530 56.499 56.100 -0.218 0.000 1.000 258 R CB 0.071 30.286 30.300 -0.141 0.000 0.906 258 R HN 0.639 nan 8.270 nan 0.000 0.462 259 H N -1.553 117.479 119.070 -0.062 0.000 3.080 259 H HA -0.163 4.356 4.556 -0.061 0.000 0.254 259 H C -0.705 174.585 175.328 -0.063 0.000 1.179 259 H CA 1.224 57.239 56.048 -0.055 0.000 1.144 259 H CB -1.399 28.330 29.762 -0.055 0.000 1.261 259 H HN 0.269 nan 8.280 nan 0.000 0.333 260 K N 0.171 120.552 120.400 -0.031 0.000 2.469 260 K HA 0.505 4.787 4.320 -0.062 0.000 0.254 260 K C 0.366 176.886 176.600 -0.135 0.000 0.939 260 K CA -0.968 55.273 56.287 -0.077 0.000 0.812 260 K CB 2.410 34.846 32.500 -0.107 0.000 1.301 260 K HN -0.070 nan 8.250 nan 0.000 0.433 261 I N 3.854 124.325 120.570 -0.165 0.000 2.741 261 I HA -0.162 3.971 4.170 -0.062 0.000 0.288 261 I C 1.641 177.532 176.117 -0.377 0.000 1.192 261 I CA 0.246 61.387 61.300 -0.265 0.000 1.426 261 I CB 0.277 38.050 38.000 -0.378 0.000 1.367 261 I HN 0.539 nan 8.210 nan 0.000 0.563 262 L N 6.253 127.163 121.223 -0.522 0.000 2.027 262 L HA -0.098 4.204 4.340 -0.062 0.000 0.206 262 L C 0.283 176.623 176.870 -0.883 0.000 1.074 262 L CA 1.559 55.885 54.840 -0.858 0.000 0.745 262 L CB -0.229 41.017 42.059 -1.355 0.000 0.898 262 L HN 0.501 nan 8.230 nan 0.000 0.433 263 F N -0.297 119.548 119.950 -0.175 0.000 2.550 263 F HA 0.402 4.890 4.527 -0.063 0.000 0.348 263 F C -2.167 173.534 175.800 -0.164 0.000 1.219 263 F CA -2.943 54.993 58.000 -0.107 0.000 1.203 263 F CB -0.290 38.730 39.000 0.033 0.000 1.436 263 F HN -0.153 nan 8.300 nan 0.000 0.541 264 P HA 0.570 nan 4.420 nan 0.000 0.302 264 P C 0.125 177.438 177.300 0.021 0.000 1.301 264 P CA -0.161 62.629 63.100 -0.516 0.000 0.745 264 P CB 1.240 32.662 31.700 -0.462 0.000 1.331 265 G N -1.409 107.481 108.800 0.150 0.000 2.535 265 G HA2 -0.061 3.861 3.960 -0.062 0.000 0.662 265 G HA3 -0.061 3.861 3.960 -0.062 0.000 0.662 265 G C 0.297 175.370 174.900 0.287 0.000 1.417 265 G CA -0.637 44.589 45.100 0.211 0.000 0.866 265 G HN 0.351 nan 8.290 nan 0.000 0.647 266 R N 0.105 120.713 120.500 0.181 0.000 2.148 266 R HA 0.143 4.446 4.340 -0.062 0.000 0.223 266 R C 0.739 177.095 176.300 0.094 0.000 1.088 266 R CA 1.913 58.093 56.100 0.135 0.000 0.985 266 R CB -0.035 30.321 30.300 0.094 0.000 0.880 266 R HN 0.807 nan 8.270 nan 0.000 0.451 267 D N -3.893 116.578 120.400 0.118 0.000 2.579 267 D HA 0.064 4.667 4.640 -0.062 0.000 0.257 267 D C -0.148 176.274 176.300 0.202 0.000 1.176 267 D CA -0.814 53.235 54.000 0.082 0.000 0.914 267 D CB 0.063 40.903 40.800 0.068 0.000 1.431 267 D HN -0.296 nan 8.370 nan 0.000 0.454 268 Y N 0.069 120.420 120.300 0.085 0.000 2.333 268 Y HA -0.053 4.460 4.550 -0.062 0.000 0.290 268 Y C 1.878 177.873 175.900 0.158 0.000 1.144 268 Y CA 0.398 58.559 58.100 0.102 0.000 1.228 268 Y CB -0.373 38.109 38.460 0.036 0.000 0.985 268 Y HN 0.391 nan 8.280 nan 0.000 0.542 269 I N -0.270 120.475 120.570 0.291 0.000 2.110 269 I HA -0.280 3.852 4.170 -0.062 0.000 0.236 269 I C 2.275 178.581 176.117 0.314 0.000 1.068 269 I CA 1.751 63.229 61.300 0.297 0.000 1.333 269 I CB -1.322 36.798 38.000 0.201 0.000 1.054 269 I HN 0.106 nan 8.210 nan 0.000 0.402 270 D N 0.588 121.130 120.400 0.236 0.000 2.158 270 D HA -0.221 4.382 4.640 -0.062 0.000 0.197 270 D C 2.222 178.649 176.300 0.213 0.000 0.995 270 D CA 1.293 55.411 54.000 0.197 0.000 0.846 270 D CB -0.003 40.893 40.800 0.160 0.000 0.941 270 D HN 0.233 nan 8.370 nan 0.000 0.456 271 Q N -0.882 119.084 119.800 0.277 0.000 2.124 271 Q HA -0.148 4.155 4.340 -0.062 0.000 0.202 271 Q C 2.079 178.232 176.000 0.255 0.000 0.977 271 Q CA 0.914 56.895 55.803 0.296 0.000 0.850 271 Q CB -0.428 28.543 28.738 0.387 0.000 0.901 271 Q HN 0.602 nan 8.270 nan 0.000 0.429 272 W N 1.407 122.759 121.300 0.087 0.000 2.409 272 W HA -0.175 4.448 4.660 -0.062 0.000 0.299 272 W C 1.296 177.810 176.519 -0.009 0.000 1.203 272 W CA 1.097 58.455 57.345 0.022 0.000 1.298 272 W CB -0.167 29.351 29.460 0.097 0.000 1.127 272 W HN 0.274 nan 8.180 nan 0.000 0.528 273 N N 0.393 119.116 118.700 0.038 0.000 2.061 273 N HA -0.251 4.451 4.740 -0.062 0.000 0.193 273 N C 1.800 177.164 175.510 -0.244 0.000 1.030 273 N CA 1.997 54.992 53.050 -0.092 0.000 0.856 273 N CB -0.284 38.243 38.487 0.067 0.000 1.023 273 N HN 0.050 nan 8.380 nan 0.000 0.424 274 K N 0.604 120.931 120.400 -0.121 0.000 2.097 274 K HA -0.086 4.197 4.320 -0.062 0.000 0.206 274 K C 2.079 178.558 176.600 -0.202 0.000 1.049 274 K CA 0.862 57.096 56.287 -0.087 0.000 0.933 274 K CB -0.336 32.226 32.500 0.103 0.000 0.717 274 K HN 0.096 nan 8.250 nan 0.000 0.442 275 V N 2.854 122.506 119.914 -0.437 0.000 2.237 275 V HA -0.250 3.833 4.120 -0.062 0.000 0.245 275 V C 2.439 178.165 176.094 -0.613 0.000 1.046 275 V CA 2.026 63.881 62.300 -0.741 0.000 1.007 275 V CB -0.612 30.758 31.823 -0.754 0.000 0.638 275 V HN 0.350 nan 8.190 nan 0.000 0.445 276 I N -1.279 118.818 120.570 -0.788 0.000 2.361 276 I HA -0.209 3.924 4.170 -0.062 0.000 0.251 276 I C 2.350 178.092 176.117 -0.625 0.000 1.133 276 I CA 2.065 62.972 61.300 -0.655 0.000 1.413 276 I CB -0.717 36.885 38.000 -0.662 0.000 1.073 276 I HN 0.391 nan 8.210 nan 0.000 0.424 277 E N 1.233 120.900 120.200 -0.888 0.000 2.070 277 E HA -0.301 4.012 4.350 -0.062 0.000 0.197 277 E C 2.282 178.590 176.600 -0.486 0.000 1.004 277 E CA 2.176 57.950 56.400 -1.043 0.000 0.805 277 E CB -0.029 29.243 29.700 -0.714 0.000 0.744 277 E HN 0.705 nan 8.360 nan 0.000 0.451 278 Q N -0.615 119.000 119.800 -0.308 0.000 2.165 278 Q HA 0.034 4.337 4.340 -0.062 0.000 0.197 278 Q C 2.232 178.121 176.000 -0.186 0.000 0.952 278 Q CA 0.706 56.392 55.803 -0.194 0.000 0.848 278 Q CB 0.277 28.974 28.738 -0.068 0.000 0.931 278 Q HN 0.323 nan 8.270 nan 0.000 0.470 279 L N -0.493 120.632 121.223 -0.164 0.000 2.529 279 L HA 0.278 4.581 4.340 -0.062 0.000 0.223 279 L C 0.721 177.539 176.870 -0.088 0.000 1.113 279 L CA 0.182 54.960 54.840 -0.103 0.000 0.861 279 L CB -0.040 42.014 42.059 -0.008 0.000 1.012 279 L HN 0.238 nan 8.230 nan 0.000 0.461 280 G N 0.355 109.078 108.800 -0.129 0.000 2.692 280 G HA2 -0.194 3.728 3.960 -0.062 0.000 0.686 280 G HA3 -0.194 3.728 3.960 -0.062 0.000 0.686 280 G C -0.225 174.624 174.900 -0.086 0.000 1.243 280 G CA -0.773 44.293 45.100 -0.057 0.000 0.782 280 G HN -0.053 nan 8.290 nan 0.000 0.625 281 T N 4.433 118.980 114.554 -0.012 0.000 2.908 281 T HA 0.401 4.714 4.350 -0.062 0.000 0.301 281 T C -0.828 173.867 174.700 -0.009 0.000 1.019 281 T CA 0.625 62.721 62.100 -0.007 0.000 1.152 281 T CB 0.689 69.587 68.868 0.049 0.000 0.966 281 T HN 0.700 nan 8.240 nan 0.000 0.540 282 P HA 0.261 nan 4.420 nan 0.000 0.274 282 P C -0.054 177.302 177.300 0.093 0.000 1.256 282 P CA -0.660 62.417 63.100 -0.039 0.000 0.795 282 P CB 0.519 32.050 31.700 -0.283 0.000 1.038 283 C N 1.190 120.557 119.300 0.112 0.000 2.705 283 C HA 0.099 4.522 4.460 -0.062 0.000 0.365 283 C C -0.516 174.580 174.990 0.177 0.000 1.353 283 C CA -0.667 58.431 59.018 0.134 0.000 2.339 283 C CB -0.794 27.017 27.740 0.119 0.000 2.576 283 C HN 0.564 nan 8.230 nan 0.000 0.716 284 P HA -0.114 nan 4.420 nan 0.000 0.216 284 P C 1.171 178.528 177.300 0.095 0.000 1.150 284 P CA 1.406 64.564 63.100 0.096 0.000 0.837 284 P CB -0.008 31.729 31.700 0.062 0.000 0.786 285 E N -1.449 118.813 120.200 0.104 0.000 2.086 285 E HA -0.238 4.075 4.350 -0.062 0.000 0.200 285 E C 1.815 178.489 176.600 0.122 0.000 1.012 285 E CA 1.196 57.655 56.400 0.098 0.000 0.812 285 E CB -0.690 29.072 29.700 0.103 0.000 0.743 285 E HN 0.228 nan 8.360 nan 0.000 0.453 286 F N 0.662 120.632 119.950 0.033 0.000 2.113 286 F HA -0.208 4.282 4.527 -0.061 0.000 0.297 286 F C 2.204 178.017 175.800 0.022 0.000 1.103 286 F CA 1.201 59.221 58.000 0.033 0.000 1.248 286 F CB -0.119 38.915 39.000 0.057 0.000 0.999 286 F HN -0.047 nan 8.300 nan 0.000 0.475 287 M N 1.009 120.659 119.600 0.084 0.000 2.089 287 M HA -0.263 4.180 4.480 -0.062 0.000 0.257 287 M C 1.992 178.226 176.300 -0.109 0.000 1.071 287 M CA 1.756 57.044 55.300 -0.022 0.000 1.096 287 M CB -0.954 31.692 32.600 0.078 0.000 1.330 287 M HN 0.028 nan 8.290 nan 0.000 0.403 288 K N -0.588 119.774 120.400 -0.062 0.000 2.442 288 K HA -0.124 4.159 4.320 -0.062 0.000 0.198 288 K C 1.265 177.802 176.600 -0.105 0.000 1.044 288 K CA 0.811 57.060 56.287 -0.064 0.000 0.948 288 K CB -0.070 32.414 32.500 -0.027 0.000 0.762 288 K HN 0.379 nan 8.250 nan 0.000 0.472 289 K N 0.246 120.537 120.400 -0.182 0.000 2.374 289 K HA 0.150 4.432 4.320 -0.062 0.000 0.196 289 K C -0.128 176.323 176.600 -0.249 0.000 1.023 289 K CA 0.007 56.171 56.287 -0.204 0.000 1.103 289 K CB 0.425 32.786 32.500 -0.233 0.000 0.848 289 K HN 0.026 nan 8.250 nan 0.000 0.528 290 L N 2.127 123.194 121.223 -0.260 0.000 2.289 290 L HA 0.170 4.473 4.340 -0.062 0.000 0.285 290 L C 0.194 176.980 176.870 -0.141 0.000 1.049 290 L CA -0.932 53.766 54.840 -0.237 0.000 0.804 290 L CB 1.170 43.071 42.059 -0.263 0.000 1.195 290 L HN 0.057 nan 8.230 nan 0.000 0.428 291 Q N 6.869 126.597 119.800 -0.120 0.000 2.398 291 Q HA -0.057 4.245 4.340 -0.062 0.000 0.329 291 Q C -1.758 174.204 176.000 -0.064 0.000 1.079 291 Q CA -0.286 55.469 55.803 -0.081 0.000 1.041 291 Q CB 0.618 29.312 28.738 -0.073 0.000 1.084 291 Q HN 0.275 nan 8.270 nan 0.000 0.386 292 P HA -0.237 nan 4.420 nan 0.000 0.218 292 P C 0.836 178.126 177.300 -0.017 0.000 1.150 292 P CA 1.810 64.891 63.100 -0.031 0.000 0.841 292 P CB 0.099 31.785 31.700 -0.024 0.000 0.784 293 T N -1.394 113.148 114.554 -0.019 0.000 2.896 293 T HA -0.007 4.306 4.350 -0.062 0.000 0.263 293 T C 1.751 176.456 174.700 0.009 0.000 1.050 293 T CA 0.691 62.788 62.100 -0.006 0.000 1.140 293 T CB -0.488 68.370 68.868 -0.017 0.000 0.877 293 T HN -0.187 nan 8.240 nan 0.000 0.457 294 V N 1.505 121.408 119.914 -0.017 0.000 2.323 294 V HA -0.033 4.049 4.120 -0.062 0.000 0.244 294 V C 2.604 178.710 176.094 0.021 0.000 1.041 294 V CA 1.978 64.272 62.300 -0.010 0.000 1.025 294 V CB -0.635 31.137 31.823 -0.085 0.000 0.656 294 V HN 0.400 nan 8.190 nan 0.000 0.451 295 R N 0.987 121.471 120.500 -0.027 0.000 2.117 295 R HA -0.263 4.040 4.340 -0.062 0.000 0.243 295 R C 2.099 178.407 176.300 0.012 0.000 1.143 295 R CA 2.412 58.496 56.100 -0.026 0.000 0.968 295 R CB -0.544 29.728 30.300 -0.048 0.000 0.863 295 R HN 0.673 nan 8.270 nan 0.000 0.444 296 N N -0.795 117.924 118.700 0.032 0.000 2.084 296 N HA -0.266 4.437 4.740 -0.062 0.000 0.190 296 N C 1.736 177.293 175.510 0.077 0.000 1.030 296 N CA 1.604 54.683 53.050 0.048 0.000 0.849 296 N CB -0.321 38.195 38.487 0.049 0.000 1.012 296 N HN 0.395 nan 8.380 nan 0.000 0.423 297 Y N 0.440 120.736 120.300 -0.008 0.000 2.163 297 Y HA -0.081 4.431 4.550 -0.062 0.000 0.288 297 Y C 1.969 177.897 175.900 0.047 0.000 1.136 297 Y CA 1.444 59.550 58.100 0.009 0.000 1.147 297 Y CB -0.558 37.890 38.460 -0.020 0.000 0.987 297 Y HN -0.032 nan 8.280 nan 0.000 0.509 298 V N 0.856 120.653 119.914 -0.195 0.000 2.358 298 V HA -0.262 3.821 4.120 -0.062 0.000 0.246 298 V C 2.048 178.127 176.094 -0.024 0.000 1.047 298 V CA 2.296 64.501 62.300 -0.157 0.000 1.035 298 V CB -0.660 31.165 31.823 0.003 0.000 0.658 298 V HN 0.407 nan 8.190 nan 0.000 0.452 299 E N 0.184 120.381 120.200 -0.004 0.000 2.347 299 E HA -0.081 4.232 4.350 -0.062 0.000 0.196 299 E C 1.271 177.866 176.600 -0.008 0.000 1.008 299 E CA 0.502 56.913 56.400 0.018 0.000 0.852 299 E CB -0.067 29.647 29.700 0.023 0.000 0.783 299 E HN 0.568 nan 8.360 nan 0.000 0.505 300 N N 0.860 119.536 118.700 -0.041 0.000 2.235 300 N HA 0.060 4.763 4.740 -0.062 0.000 0.209 300 N C -0.056 175.421 175.510 -0.055 0.000 1.122 300 N CA 0.022 53.053 53.050 -0.032 0.000 0.845 300 N CB 0.540 39.026 38.487 -0.002 0.000 1.004 300 N HN -0.069 nan 8.380 nan 0.000 0.499 301 R N 1.518 121.967 120.500 -0.085 0.000 2.500 301 R HA 0.345 4.648 4.340 -0.062 0.000 0.275 301 R C -2.213 174.055 176.300 -0.053 0.000 1.051 301 R CA -1.360 54.700 56.100 -0.067 0.000 1.088 301 R CB 0.062 30.330 30.300 -0.054 0.000 1.063 301 R HN -0.056 nan 8.270 nan 0.000 0.511 302 P HA 0.125 nan 4.420 nan 0.000 0.265 302 P C -1.081 176.026 177.300 -0.322 0.000 1.193 302 P CA 0.226 63.205 63.100 -0.202 0.000 0.765 302 P CB 0.419 31.971 31.700 -0.246 0.000 0.823 303 K N 2.478 122.679 120.400 -0.331 0.000 2.174 303 K HA 0.425 4.708 4.320 -0.062 0.000 0.275 303 K C -0.746 175.573 176.600 -0.469 0.000 1.015 303 K CA -0.236 55.898 56.287 -0.256 0.000 0.933 303 K CB 0.160 32.588 32.500 -0.121 0.000 1.025 303 K HN 0.549 nan 8.250 nan 0.000 0.463 304 Y N -0.049 120.211 120.300 -0.066 0.000 2.462 304 Y HA 0.486 4.999 4.550 -0.062 0.000 0.346 304 Y C 1.388 177.252 175.900 -0.060 0.000 0.976 304 Y CA -0.750 57.309 58.100 -0.068 0.000 1.044 304 Y CB 2.507 40.910 38.460 -0.095 0.000 1.230 304 Y HN 0.630 nan 8.280 nan 0.000 0.455 305 A N 2.408 125.285 122.820 0.094 0.000 1.969 305 A HA 0.378 4.660 4.320 -0.062 0.000 0.218 305 A C 1.331 178.938 177.584 0.038 0.000 1.169 305 A CA 1.312 53.378 52.037 0.048 0.000 0.635 305 A CB -1.037 17.980 19.000 0.029 0.000 0.810 305 A HN 1.537 nan 8.150 nan 0.000 0.445 306 G N -2.217 106.606 108.800 0.039 0.000 2.746 306 G HA2 -0.037 3.886 3.960 -0.062 0.000 0.685 306 G HA3 -0.037 3.886 3.960 -0.062 0.000 0.685 306 G C -0.600 174.272 174.900 -0.046 0.000 1.350 306 G CA -0.320 44.764 45.100 -0.027 0.000 0.837 306 G HN 0.689 nan 8.290 nan 0.000 0.564 307 L N 0.920 122.080 121.223 -0.106 0.000 2.331 307 L HA 0.633 4.936 4.340 -0.062 0.000 0.275 307 L C 1.558 178.350 176.870 -0.129 0.000 1.022 307 L CA -0.445 54.322 54.840 -0.122 0.000 0.812 307 L CB 1.848 43.801 42.059 -0.176 0.000 1.257 307 L HN 1.059 nan 8.230 nan 0.000 0.435 308 T N -2.362 112.160 114.554 -0.053 0.000 2.813 308 T HA 0.164 4.477 4.350 -0.062 0.000 0.297 308 T C 0.954 175.652 174.700 -0.003 0.000 1.036 308 T CA -0.103 62.018 62.100 0.035 0.000 1.044 308 T CB 0.614 69.525 68.868 0.072 0.000 0.993 308 T HN 0.323 nan 8.240 nan 0.000 0.535 309 F N 1.378 121.380 119.950 0.087 0.000 2.206 309 F HA 0.162 4.656 4.527 -0.056 0.000 0.298 309 F C -0.548 175.361 175.800 0.181 0.000 1.090 309 F CA 0.330 58.430 58.000 0.166 0.000 1.323 309 F CB -1.474 37.622 39.000 0.159 0.000 1.028 309 F HN 0.476 nan 8.300 nan 0.000 0.492 310 P HA -0.221 nan 4.420 nan 0.000 0.216 310 P C 1.420 178.782 177.300 0.103 0.000 1.154 310 P CA 1.708 64.908 63.100 0.168 0.000 0.865 310 P CB -0.025 31.741 31.700 0.109 0.000 0.789 311 K N -0.679 119.741 120.400 0.033 0.000 2.025 311 K HA -0.029 4.254 4.320 -0.062 0.000 0.207 311 K C 2.160 178.678 176.600 -0.136 0.000 1.049 311 K CA 1.173 57.434 56.287 -0.044 0.000 0.933 311 K CB -1.037 31.424 32.500 -0.065 0.000 0.714 311 K HN 0.233 nan 8.250 nan 0.000 0.438 312 L N -0.505 120.580 121.223 -0.229 0.000 2.083 312 L HA -0.097 4.206 4.340 -0.062 0.000 0.209 312 L C 0.473 176.873 176.870 -0.784 0.000 1.083 312 L CA 1.046 55.554 54.840 -0.554 0.000 0.752 312 L CB -0.063 41.557 42.059 -0.733 0.000 0.899 312 L HN -0.005 nan 8.230 nan 0.000 0.433 313 F N -0.252 119.698 119.950 0.001 0.000 2.686 313 F HA 0.358 4.850 4.527 -0.059 0.000 0.365 313 F C -2.216 173.688 175.800 0.172 0.000 1.196 313 F CA -2.398 55.642 58.000 0.067 0.000 1.198 313 F CB 0.309 39.421 39.000 0.185 0.000 1.454 313 F HN -0.213 nan 8.300 nan 0.000 0.539 314 P HA 0.043 nan 4.420 nan 0.000 0.273 314 P C 0.281 177.755 177.300 0.290 0.000 1.250 314 P CA -0.034 63.175 63.100 0.182 0.000 0.793 314 P CB 1.445 33.187 31.700 0.069 0.000 1.011 315 D N -0.041 120.517 120.400 0.262 0.000 2.219 315 D HA -0.107 4.496 4.640 -0.062 0.000 0.205 315 D C 1.826 178.277 176.300 0.252 0.000 0.970 315 D CA 1.434 55.630 54.000 0.327 0.000 0.851 315 D CB -0.265 40.644 40.800 0.181 0.000 0.943 315 D HN 0.425 nan 8.370 nan 0.000 0.488 316 S N 0.662 116.444 115.700 0.136 0.000 2.440 316 S HA -0.122 4.310 4.470 -0.062 0.000 0.238 316 S C 2.067 176.691 174.600 0.040 0.000 1.010 316 S CA 0.610 58.856 58.200 0.077 0.000 0.972 316 S CB -0.503 62.722 63.200 0.041 0.000 0.774 316 S HN 0.299 nan 8.310 nan 0.000 0.501 317 L N -0.978 120.230 121.223 -0.025 0.000 2.529 317 L HA 0.388 4.691 4.340 -0.062 0.000 0.223 317 L C -0.203 176.470 176.870 -0.328 0.000 1.113 317 L CA 0.005 54.721 54.840 -0.206 0.000 0.861 317 L CB -0.182 41.658 42.059 -0.364 0.000 1.012 317 L HN 0.206 nan 8.230 nan 0.000 0.461 318 F N 0.369 120.362 119.950 0.073 0.000 2.492 318 F HA 0.460 4.956 4.527 -0.052 0.000 0.327 318 F C -2.027 173.812 175.800 0.065 0.000 1.079 318 F CA -3.011 55.034 58.000 0.075 0.000 0.967 318 F CB 0.554 39.644 39.000 0.150 0.000 1.169 318 F HN -0.292 nan 8.300 nan 0.000 0.472 319 P HA 0.223 nan 4.420 nan 0.000 0.267 319 P C -0.572 176.878 177.300 0.250 0.000 1.205 319 P CA 0.082 63.266 63.100 0.140 0.000 0.765 319 P CB 0.996 32.707 31.700 0.019 0.000 0.828 320 A N 2.753 125.683 122.820 0.184 0.000 2.816 320 A HA 0.152 4.434 4.320 -0.062 0.000 0.208 320 A C 0.962 178.612 177.584 0.110 0.000 0.896 320 A CA -0.368 51.765 52.037 0.160 0.000 1.183 320 A CB -0.138 18.955 19.000 0.155 0.000 1.249 320 A HN 0.462 nan 8.150 nan 0.000 0.484 321 D N 0.562 121.025 120.400 0.105 0.000 2.162 321 D HA -0.013 4.589 4.640 -0.062 0.000 0.205 321 D C 1.157 177.503 176.300 0.075 0.000 0.964 321 D CA 1.424 55.472 54.000 0.080 0.000 0.847 321 D CB -0.559 40.284 40.800 0.072 0.000 0.988 321 D HN 0.454 nan 8.370 nan 0.000 0.480 322 S N -0.656 115.100 115.700 0.095 0.000 2.713 322 S HA 0.331 4.763 4.470 -0.062 0.000 0.283 322 S C 0.938 175.593 174.600 0.091 0.000 1.161 322 S CA -0.633 57.622 58.200 0.092 0.000 0.999 322 S CB 2.425 65.692 63.200 0.112 0.000 1.039 322 S HN -0.123 nan 8.310 nan 0.000 0.548 323 E N 0.250 120.499 120.200 0.081 0.000 2.072 323 E HA -0.157 4.156 4.350 -0.062 0.000 0.191 323 E C 1.846 178.488 176.600 0.069 0.000 0.985 323 E CA 1.534 57.970 56.400 0.060 0.000 0.801 323 E CB -0.477 29.252 29.700 0.048 0.000 0.750 323 E HN 0.826 nan 8.360 nan 0.000 0.452 324 H N 0.075 119.158 119.070 0.022 0.000 2.352 324 H HA -0.097 4.422 4.556 -0.062 0.000 0.299 324 H C 1.401 176.753 175.328 0.039 0.000 1.097 324 H CA 1.690 57.750 56.048 0.020 0.000 1.311 324 H CB 0.177 29.956 29.762 0.027 0.000 1.377 324 H HN 0.108 nan 8.280 nan 0.000 0.504 325 N N 0.940 119.691 118.700 0.086 0.000 2.142 325 N HA -0.098 4.605 4.740 -0.062 0.000 0.186 325 N C 2.015 177.539 175.510 0.022 0.000 1.023 325 N CA 0.878 54.004 53.050 0.126 0.000 0.852 325 N CB -0.203 38.438 38.487 0.257 0.000 0.998 325 N HN 0.442 nan 8.380 nan 0.000 0.424 326 K N 0.357 120.763 120.400 0.009 0.000 2.057 326 K HA -0.095 4.188 4.320 -0.062 0.000 0.207 326 K C 1.910 178.442 176.600 -0.113 0.000 1.049 326 K CA 0.685 56.956 56.287 -0.026 0.000 0.931 326 K CB -0.215 32.284 32.500 -0.002 0.000 0.714 326 K HN 0.049 nan 8.250 nan 0.000 0.440 327 L N 1.591 122.731 121.223 -0.138 0.000 2.056 327 L HA -0.146 4.157 4.340 -0.062 0.000 0.207 327 L C 1.901 178.618 176.870 -0.255 0.000 1.078 327 L CA 1.747 56.486 54.840 -0.168 0.000 0.749 327 L CB -0.140 41.839 42.059 -0.133 0.000 0.901 327 L HN -0.046 nan 8.230 nan 0.000 0.433 328 K N 0.023 120.189 120.400 -0.390 0.000 2.057 328 K HA -0.055 4.228 4.320 -0.062 0.000 0.207 328 K C 2.148 178.346 176.600 -0.670 0.000 1.049 328 K CA 1.340 57.313 56.287 -0.524 0.000 0.931 328 K CB -0.864 31.127 32.500 -0.849 0.000 0.714 328 K HN 0.455 nan 8.250 nan 0.000 0.440 329 A N 1.924 124.375 122.820 -0.615 0.000 1.903 329 A HA -0.244 4.038 4.320 -0.062 0.000 0.219 329 A C 2.383 179.539 177.584 -0.713 0.000 1.191 329 A CA 2.933 54.580 52.037 -0.651 0.000 0.638 329 A CB -0.831 17.960 19.000 -0.350 0.000 0.823 329 A HN 0.487 nan 8.150 nan 0.000 0.451 330 S N -0.941 114.508 115.700 -0.418 0.000 2.428 330 S HA -0.179 4.254 4.470 -0.062 0.000 0.230 330 S C 1.917 176.356 174.600 -0.268 0.000 1.014 330 S CA 1.251 59.273 58.200 -0.297 0.000 0.957 330 S CB -0.418 62.677 63.200 -0.175 0.000 0.784 330 S HN 0.693 nan 8.310 nan 0.000 0.499 331 Q N 1.114 120.753 119.800 -0.269 0.000 2.083 331 Q HA 0.140 4.443 4.340 -0.062 0.000 0.198 331 Q C 2.597 178.384 176.000 -0.355 0.000 0.969 331 Q CA 1.274 56.994 55.803 -0.138 0.000 0.838 331 Q CB -0.498 28.257 28.738 0.029 0.000 0.900 331 Q HN 0.754 nan 8.270 nan 0.000 0.436 332 A N 1.142 123.467 122.820 -0.824 0.000 1.933 332 A HA -0.203 4.080 4.320 -0.062 0.000 0.218 332 A C 2.017 179.258 177.584 -0.570 0.000 1.175 332 A CA 1.388 52.785 52.037 -1.065 0.000 0.628 332 A CB -0.403 17.991 19.000 -1.009 0.000 0.814 332 A HN 0.184 nan 8.150 nan 0.000 0.444 333 R N -0.584 119.630 120.500 -0.477 0.000 2.075 333 R HA -0.128 4.175 4.340 -0.062 0.000 0.226 333 R C 1.883 178.030 176.300 -0.255 0.000 1.114 333 R CA 1.545 57.478 56.100 -0.278 0.000 0.972 333 R CB -0.369 29.821 30.300 -0.183 0.000 0.869 333 R HN 0.562 nan 8.270 nan 0.000 0.437 334 D N 0.389 120.661 120.400 -0.213 0.000 2.106 334 D HA -0.237 4.366 4.640 -0.062 0.000 0.191 334 D C 1.891 178.067 176.300 -0.206 0.000 0.997 334 D CA 1.425 55.341 54.000 -0.140 0.000 0.834 334 D CB -0.069 40.740 40.800 0.015 0.000 0.956 334 D HN 0.160 nan 8.370 nan 0.000 0.448 335 L N 0.111 121.136 121.223 -0.331 0.000 2.042 335 L HA -0.077 4.226 4.340 -0.062 0.000 0.210 335 L C 2.224 178.871 176.870 -0.371 0.000 1.076 335 L CA 1.394 55.919 54.840 -0.525 0.000 0.749 335 L CB -0.539 41.001 42.059 -0.867 0.000 0.893 335 L HN 0.234 nan 8.230 nan 0.000 0.432 336 L N -0.607 120.384 121.223 -0.386 0.000 2.013 336 L HA -0.272 4.031 4.340 -0.062 0.000 0.212 336 L C 2.657 179.228 176.870 -0.498 0.000 1.073 336 L CA 1.820 56.436 54.840 -0.373 0.000 0.753 336 L CB -0.613 41.187 42.059 -0.432 0.000 0.890 336 L HN 0.595 nan 8.230 nan 0.000 0.432 337 S N -1.187 113.985 115.700 -0.881 0.000 2.507 337 S HA -0.146 4.286 4.470 -0.062 0.000 0.235 337 S C 1.655 175.895 174.600 -0.599 0.000 0.988 337 S CA 0.797 58.106 58.200 -1.486 0.000 0.944 337 S CB -0.148 62.283 63.200 -1.282 0.000 0.762 337 S HN 0.442 nan 8.310 nan 0.000 0.526 338 K N -0.274 119.927 120.400 -0.331 0.000 2.367 338 K HA 0.378 4.661 4.320 -0.062 0.000 0.195 338 K C 1.805 178.376 176.600 -0.049 0.000 1.060 338 K CA 0.219 56.427 56.287 -0.132 0.000 1.022 338 K CB 0.043 32.501 32.500 -0.069 0.000 0.894 338 K HN 0.370 nan 8.250 nan 0.000 0.540 339 M N 0.425 119.976 119.600 -0.081 0.000 2.429 339 M HA 0.085 4.528 4.480 -0.062 0.000 0.265 339 M C 0.600 176.928 176.300 0.047 0.000 1.120 339 M CA 0.795 56.091 55.300 -0.006 0.000 1.173 339 M CB 0.230 32.793 32.600 -0.062 0.000 1.343 339 M HN -0.023 nan 8.290 nan 0.000 0.464 340 L N 2.338 123.564 121.223 0.004 0.000 2.391 340 L HA 0.171 4.473 4.340 -0.062 0.000 0.249 340 L C -1.013 176.054 176.870 0.328 0.000 1.308 340 L CA -0.487 54.404 54.840 0.085 0.000 1.209 340 L CB -0.529 41.662 42.059 0.219 0.000 1.401 340 L HN -0.035 nan 8.230 nan 0.000 0.416 341 V N 2.191 122.349 119.914 0.406 0.000 2.483 341 V HA 0.247 4.330 4.120 -0.062 0.000 0.297 341 V C 1.067 177.369 176.094 0.347 0.000 1.027 341 V CA -0.498 61.996 62.300 0.323 0.000 0.855 341 V CB 2.239 34.172 31.823 0.183 0.000 0.995 341 V HN 0.431 nan 8.190 nan 0.000 0.424 342 I N 1.204 121.866 120.570 0.154 0.000 2.163 342 I HA -0.073 4.059 4.170 -0.062 0.000 0.240 342 I C 1.189 177.176 176.117 -0.218 0.000 1.081 342 I CA 1.241 62.448 61.300 -0.155 0.000 1.353 342 I CB 0.094 37.884 38.000 -0.350 0.000 1.054 342 I HN 0.681 nan 8.210 nan 0.000 0.407 343 D N 2.201 122.498 120.400 -0.173 0.000 2.363 343 D HA 0.007 4.610 4.640 -0.062 0.000 0.263 343 D C -1.490 174.898 176.300 0.147 0.000 1.258 343 D CA -1.996 52.055 54.000 0.086 0.000 0.907 343 D CB 1.038 41.916 40.800 0.130 0.000 1.107 343 D HN 0.074 nan 8.370 nan 0.000 0.495 344 P HA -0.096 nan 4.420 nan 0.000 0.223 344 P C 0.942 178.321 177.300 0.133 0.000 1.151 344 P CA 0.558 63.751 63.100 0.156 0.000 0.787 344 P CB 0.158 31.948 31.700 0.150 0.000 0.788 345 A N 0.460 123.360 122.820 0.133 0.000 2.125 345 A HA -0.133 4.150 4.320 -0.062 0.000 0.219 345 A C 2.031 179.672 177.584 0.095 0.000 1.156 345 A CA 1.372 53.471 52.037 0.103 0.000 0.671 345 A CB -0.773 18.287 19.000 0.100 0.000 0.794 345 A HN 0.220 nan 8.150 nan 0.000 0.459 346 K N -1.433 119.029 120.400 0.104 0.000 2.402 346 K HA 0.131 4.414 4.320 -0.062 0.000 0.203 346 K C 0.708 177.364 176.600 0.092 0.000 1.077 346 K CA -0.356 55.984 56.287 0.088 0.000 1.051 346 K CB 0.617 33.167 32.500 0.083 0.000 0.907 346 K HN 0.335 nan 8.250 nan 0.000 0.554 347 R N 1.825 122.393 120.500 0.114 0.000 2.490 347 R HA 0.163 4.465 4.340 -0.062 0.000 0.280 347 R C -0.189 176.176 176.300 0.109 0.000 1.077 347 R CA -0.367 55.809 56.100 0.128 0.000 1.065 347 R CB 0.437 30.846 30.300 0.182 0.000 1.003 347 R HN -0.069 nan 8.270 nan 0.000 0.470 348 I N 2.819 123.446 120.570 0.094 0.000 2.872 348 I HA -0.106 4.027 4.170 -0.062 0.000 0.291 348 I C 0.296 176.477 176.117 0.106 0.000 1.216 348 I CA 1.018 62.372 61.300 0.089 0.000 1.424 348 I CB 0.922 38.967 38.000 0.074 0.000 1.351 348 I HN 0.784 nan 8.210 nan 0.000 0.592 349 S N 5.129 120.892 115.700 0.105 0.000 2.655 349 S HA 0.241 4.674 4.470 -0.062 0.000 0.265 349 S C 1.089 175.766 174.600 0.129 0.000 1.240 349 S CA -0.555 57.715 58.200 0.117 0.000 0.986 349 S CB 1.309 64.572 63.200 0.105 0.000 0.985 349 S HN 0.470 nan 8.310 nan 0.000 0.562 350 V N 1.177 121.182 119.914 0.151 0.000 2.427 350 V HA -0.129 3.953 4.120 -0.062 0.000 0.248 350 V C 2.170 178.348 176.094 0.139 0.000 1.051 350 V CA 2.086 64.472 62.300 0.144 0.000 1.048 350 V CB -0.901 31.023 31.823 0.168 0.000 0.666 350 V HN 0.843 nan 8.190 nan 0.000 0.456 351 D N -0.202 120.284 120.400 0.143 0.000 2.123 351 D HA -0.141 4.462 4.640 -0.062 0.000 0.200 351 D C 1.852 178.239 176.300 0.146 0.000 0.976 351 D CA 1.260 55.352 54.000 0.153 0.000 0.831 351 D CB -0.206 40.676 40.800 0.137 0.000 0.974 351 D HN 0.383 nan 8.370 nan 0.000 0.469 352 D N 0.988 121.462 120.400 0.123 0.000 2.123 352 D HA -0.122 4.481 4.640 -0.062 0.000 0.196 352 D C 1.996 178.388 176.300 0.153 0.000 0.992 352 D CA 1.076 55.146 54.000 0.116 0.000 0.833 352 D CB -0.160 40.701 40.800 0.101 0.000 0.954 352 D HN 0.122 nan 8.370 nan 0.000 0.455 353 A N 0.146 123.059 122.820 0.155 0.000 2.014 353 A HA -0.031 4.252 4.320 -0.062 0.000 0.218 353 A C 2.337 180.053 177.584 0.220 0.000 1.163 353 A CA 0.519 52.656 52.037 0.166 0.000 0.652 353 A CB -0.521 18.543 19.000 0.107 0.000 0.808 353 A HN 0.198 nan 8.150 nan 0.000 0.449 354 L N -0.740 120.623 121.223 0.233 0.000 2.217 354 L HA -0.138 4.165 4.340 -0.062 0.000 0.211 354 L C 2.295 179.365 176.870 0.332 0.000 1.107 354 L CA 0.753 55.792 54.840 0.333 0.000 0.783 354 L CB -0.212 42.072 42.059 0.374 0.000 0.919 354 L HN 0.334 nan 8.230 nan 0.000 0.442 355 Q N -1.212 118.717 119.800 0.215 0.000 2.451 355 Q HA -0.014 4.288 4.340 -0.062 0.000 0.206 355 Q C 0.282 176.350 176.000 0.114 0.000 0.947 355 Q CA 0.267 56.133 55.803 0.105 0.000 0.937 355 Q CB -0.310 28.450 28.738 0.036 0.000 1.025 355 Q HN 0.506 nan 8.270 nan 0.000 0.511 356 H N 1.375 120.500 119.070 0.091 0.000 2.848 356 H HA 0.004 4.542 4.556 -0.030 0.000 0.341 356 H C -1.470 173.904 175.328 0.077 0.000 1.060 356 H CA -1.210 54.883 56.048 0.075 0.000 1.444 356 H CB 1.262 31.080 29.762 0.094 0.000 1.446 356 H HN -0.153 nan 8.280 nan 0.000 0.583 357 P HA -0.249 nan 4.420 nan 0.000 0.217 357 P C 0.806 178.210 177.300 0.174 0.000 1.151 357 P CA 1.350 64.450 63.100 -0.000 0.000 0.849 357 P CB -0.087 31.541 31.700 -0.120 0.000 0.787 358 Y N -0.476 120.000 120.300 0.294 0.000 2.293 358 Y HA -0.130 4.376 4.550 -0.074 0.000 0.291 358 Y C 1.914 177.922 175.900 0.180 0.000 1.137 358 Y CA 1.259 59.465 58.100 0.176 0.000 1.202 358 Y CB -0.309 38.231 38.460 0.133 0.000 0.990 358 Y HN -0.137 nan 8.280 nan 0.000 0.537 359 I N 0.091 120.815 120.570 0.256 0.000 3.039 359 I HA -0.145 3.987 4.170 -0.062 0.000 0.270 359 I C 1.962 178.201 176.117 0.203 0.000 1.150 359 I CA 0.923 62.385 61.300 0.270 0.000 1.448 359 I CB -1.374 36.843 38.000 0.360 0.000 1.197 359 I HN 0.340 nan 8.210 nan 0.000 0.450 360 N N 2.760 121.552 118.700 0.153 0.000 2.585 360 N HA -0.122 4.581 4.740 -0.062 0.000 0.188 360 N C 1.552 177.051 175.510 -0.020 0.000 1.102 360 N CA 1.456 54.581 53.050 0.124 0.000 0.920 360 N CB -0.610 37.917 38.487 0.066 0.000 0.963 360 N HN 0.359 nan 8.380 nan 0.000 0.447 361 V N -3.415 116.368 119.914 -0.217 0.000 2.759 361 V HA -0.056 4.026 4.120 -0.062 0.000 0.256 361 V C 1.521 177.301 176.094 -0.522 0.000 1.080 361 V CA 0.874 62.910 62.300 -0.439 0.000 1.101 361 V CB -1.211 30.205 31.823 -0.678 0.000 0.698 361 V HN 0.313 nan 8.190 nan 0.000 0.477 362 W N -1.724 119.420 121.300 -0.260 0.000 3.077 362 W HA 0.357 4.986 4.660 -0.050 0.000 0.266 362 W C 0.984 177.156 176.519 -0.577 0.000 1.300 362 W CA -0.805 56.218 57.345 -0.537 0.000 1.586 362 W CB -0.191 28.698 29.460 -0.952 0.000 1.103 362 W HN 0.194 nan 8.180 nan 0.000 0.652 363 Y N 3.525 123.729 120.300 -0.161 0.000 2.865 363 Y HA -0.099 4.418 4.550 -0.055 0.000 0.338 363 Y C 0.025 176.018 175.900 0.155 0.000 1.269 363 Y CA 0.674 58.847 58.100 0.122 0.000 1.585 363 Y CB -0.006 38.537 38.460 0.138 0.000 1.224 363 Y HN -0.192 nan 8.280 nan 0.000 0.554 364 D N 9.022 129.354 120.400 -0.113 0.000 2.620 364 D HA 0.249 4.852 4.640 -0.062 0.000 0.252 364 D C -2.099 174.078 176.300 -0.205 0.000 1.207 364 D CA -2.288 51.700 54.000 -0.020 0.000 0.884 364 D CB 2.093 42.956 40.800 0.105 0.000 1.262 364 D HN 0.274 nan 8.370 nan 0.000 0.552 365 P HA -0.086 nan 4.420 nan 0.000 0.221 365 P C 0.926 178.239 177.300 0.023 0.000 1.145 365 P CA 0.613 63.737 63.100 0.040 0.000 0.795 365 P CB 0.357 32.172 31.700 0.193 0.000 0.775 366 A N 0.206 123.038 122.820 0.021 0.000 1.970 366 A HA -0.098 4.184 4.320 -0.062 0.000 0.216 366 A C 2.112 179.694 177.584 -0.004 0.000 1.170 366 A CA 1.109 53.157 52.037 0.019 0.000 0.645 366 A CB -0.747 18.263 19.000 0.017 0.000 0.816 366 A HN 0.163 nan 8.150 nan 0.000 0.447 367 E N -0.862 119.329 120.200 -0.014 0.000 2.190 367 E HA 0.022 4.334 4.350 -0.062 0.000 0.191 367 E C 1.741 178.364 176.600 0.038 0.000 0.978 367 E CA 0.722 57.113 56.400 -0.016 0.000 0.839 367 E CB 0.103 29.818 29.700 0.025 0.000 0.787 367 E HN 0.327 nan 8.360 nan 0.000 0.473 368 V N 0.885 120.753 119.914 -0.075 0.000 2.535 368 V HA -0.066 4.017 4.120 -0.062 0.000 0.246 368 V C 1.244 177.359 176.094 0.035 0.000 1.045 368 V CA 1.116 63.357 62.300 -0.098 0.000 1.058 368 V CB 0.182 31.796 31.823 -0.348 0.000 0.689 368 V HN 0.146 nan 8.190 nan 0.000 0.461 369 E N 0.307 120.545 120.200 0.063 0.000 3.269 369 E HA 0.419 4.732 4.350 -0.062 0.000 0.221 369 E C -0.105 176.574 176.600 0.131 0.000 1.113 369 E CA -0.310 56.157 56.400 0.112 0.000 1.385 369 E CB 0.636 30.408 29.700 0.120 0.000 1.345 369 E HN 0.492 nan 8.360 nan 0.000 0.435 370 A N 2.008 124.941 122.820 0.188 0.000 2.401 370 A HA 0.367 4.649 4.320 -0.062 0.000 0.259 370 A C -2.234 175.501 177.584 0.252 0.000 1.103 370 A CA -1.171 50.988 52.037 0.203 0.000 0.789 370 A CB -0.031 19.084 19.000 0.192 0.000 1.035 370 A HN 0.189 nan 8.150 nan 0.000 0.491 371 P HA 0.017 nan 4.420 nan 0.000 0.257 371 P C -2.296 175.106 177.300 0.169 0.000 1.153 371 P CA -0.079 63.107 63.100 0.143 0.000 0.762 371 P CB -0.240 31.526 31.700 0.111 0.000 0.743 372 P HA 0.171 nan 4.420 nan 0.000 0.271 372 P C -2.388 174.891 177.300 -0.036 0.000 1.216 372 P CA -1.278 61.774 63.100 -0.081 0.000 0.776 372 P CB -0.417 31.245 31.700 -0.063 0.000 0.881 373 P HA 0.077 nan 4.420 nan 0.000 0.268 373 P C 1.033 178.327 177.300 -0.011 0.000 1.208 373 P CA -0.006 63.091 63.100 -0.005 0.000 0.777 373 P CB 0.511 32.202 31.700 -0.014 0.000 0.875 374 Q N 1.717 121.520 119.800 0.004 0.000 2.123 374 Q HA -0.010 4.293 4.340 -0.062 0.000 0.196 374 Q C 0.461 176.458 176.000 -0.005 0.000 0.958 374 Q CA 0.378 56.182 55.803 0.003 0.000 0.841 374 Q CB 0.068 28.812 28.738 0.010 0.000 0.915 374 Q HN 0.318 nan 8.270 nan 0.000 0.455 380 L N 1.652 122.921 121.223 0.078 0.000 3.639 380 L HA -0.156 4.147 4.340 -0.062 0.000 0.648 380 L C -1.082 175.866 176.870 0.130 0.000 1.130 380 L CA 1.386 56.275 54.840 0.082 0.000 1.057 380 L CB -1.195 40.903 42.059 0.065 0.000 1.428 380 L HN 0.694 nan 8.230 nan 0.000 0.829 381 D N 1.134 121.610 120.400 0.125 0.000 2.670 381 D HA 0.227 4.830 4.640 -0.062 0.000 0.255 381 D C 0.872 177.259 176.300 0.144 0.000 1.286 381 D CA 0.033 54.134 54.000 0.168 0.000 0.830 381 D CB 0.482 41.370 40.800 0.147 0.000 1.065 381 D HN 0.418 nan 8.370 nan 0.000 0.486 382 E N 0.069 120.337 120.200 0.115 0.000 2.609 382 E HA 0.151 4.464 4.350 -0.062 0.000 0.208 382 E C -0.269 176.388 176.600 0.095 0.000 1.013 382 E CA -0.299 56.160 56.400 0.098 0.000 1.093 382 E CB 0.321 30.058 29.700 0.061 0.000 1.129 382 E HN 0.157 nan 8.360 nan 0.000 0.450 383 R N 1.469 122.061 120.500 0.154 0.000 2.449 383 R HA 0.186 4.488 4.340 -0.062 0.000 0.296 383 R C 0.049 176.403 176.300 0.090 0.000 1.047 383 R CA -0.116 56.020 56.100 0.062 0.000 1.018 383 R CB -0.071 30.327 30.300 0.162 0.000 0.962 383 R HN 0.080 nan 8.270 nan 0.000 0.428 384 E N 2.786 122.869 120.200 -0.195 0.000 2.166 384 E HA 0.328 4.640 4.350 -0.062 0.000 0.275 384 E C -0.851 175.405 176.600 -0.574 0.000 0.941 384 E CA -0.701 55.621 56.400 -0.129 0.000 0.784 384 E CB 1.296 30.963 29.700 -0.054 0.000 1.115 384 E HN 0.531 nan 8.360 nan 0.000 0.399 385 H N 1.099 120.054 119.070 -0.192 0.000 2.977 385 H HA 0.359 4.878 4.556 -0.062 0.000 0.350 385 H C -0.232 175.002 175.328 -0.156 0.000 1.238 385 H CA -0.477 55.272 56.048 -0.499 0.000 1.124 385 H CB 1.793 30.711 29.762 -1.407 0.000 1.866 385 H HN 0.821 nan 8.280 nan 0.000 0.550 386 T N -1.604 112.961 114.554 0.017 0.000 2.754 386 T HA 0.267 4.580 4.350 -0.062 0.000 0.286 386 T C 1.909 176.743 174.700 0.224 0.000 0.997 386 T CA -0.655 61.512 62.100 0.112 0.000 0.982 386 T CB 0.629 69.527 68.868 0.051 0.000 1.027 386 T HN 0.472 nan 8.240 nan 0.000 0.529 387 I N 1.294 122.006 120.570 0.236 0.000 2.118 387 I HA -0.240 3.893 4.170 -0.062 0.000 0.241 387 I C 2.924 179.153 176.117 0.187 0.000 1.070 387 I CA 2.248 63.717 61.300 0.282 0.000 1.327 387 I CB -0.646 37.484 38.000 0.217 0.000 1.034 387 I HN 0.899 nan 8.210 nan 0.000 0.405 388 E N 1.273 121.513 120.200 0.067 0.000 2.077 388 E HA -0.265 4.048 4.350 -0.062 0.000 0.193 388 E C 1.863 178.429 176.600 -0.056 0.000 0.989 388 E CA 1.408 57.793 56.400 -0.026 0.000 0.800 388 E CB -0.444 29.234 29.700 -0.036 0.000 0.746 388 E HN 0.558 nan 8.360 nan 0.000 0.452 389 E N 0.546 120.700 120.200 -0.076 0.000 2.047 389 E HA -0.149 4.164 4.350 -0.062 0.000 0.191 389 E C 1.792 178.234 176.600 -0.264 0.000 0.987 389 E CA 1.346 57.613 56.400 -0.221 0.000 0.799 389 E CB -0.254 29.268 29.700 -0.297 0.000 0.752 389 E HN 0.407 nan 8.360 nan 0.000 0.449 390 W N 1.587 122.833 121.300 -0.089 0.000 2.338 390 W HA -0.182 4.441 4.660 -0.062 0.000 0.304 390 W C 2.503 179.046 176.519 0.040 0.000 1.212 390 W CA 0.784 58.104 57.345 -0.042 0.000 1.264 390 W CB -0.014 29.505 29.460 0.098 0.000 1.142 390 W HN 0.014 nan 8.180 nan 0.000 0.512 391 K N 0.795 121.330 120.400 0.225 0.000 2.044 391 K HA -0.296 3.987 4.320 -0.062 0.000 0.210 391 K C 1.921 178.586 176.600 0.109 0.000 1.049 391 K CA 2.092 58.369 56.287 -0.015 0.000 0.927 391 K CB -0.308 31.848 32.500 -0.574 0.000 0.713 391 K HN 0.176 nan 8.250 nan 0.000 0.443 392 E N 0.260 120.465 120.200 0.008 0.000 2.112 392 E HA -0.114 4.199 4.350 -0.062 0.000 0.190 392 E C 2.104 178.730 176.600 0.044 0.000 0.979 392 E CA 0.490 56.892 56.400 0.002 0.000 0.814 392 E CB 0.054 29.717 29.700 -0.062 0.000 0.762 392 E HN 0.282 nan 8.360 nan 0.000 0.460 393 L N 0.685 121.907 121.223 -0.002 0.000 2.046 393 L HA -0.202 4.100 4.340 -0.062 0.000 0.208 393 L C 2.438 179.442 176.870 0.223 0.000 1.077 393 L CA 1.000 55.841 54.840 0.003 0.000 0.747 393 L CB -0.334 41.569 42.059 -0.260 0.000 0.896 393 L HN 0.266 nan 8.230 nan 0.000 0.432 394 I N -1.705 119.058 120.570 0.322 0.000 2.163 394 I HA -0.329 3.804 4.170 -0.062 0.000 0.240 394 I C 2.547 178.781 176.117 0.196 0.000 1.081 394 I CA 1.324 62.866 61.300 0.403 0.000 1.353 394 I CB -0.423 37.909 38.000 0.553 0.000 1.054 394 I HN 0.129 nan 8.210 nan 0.000 0.407 395 Y N 2.140 122.352 120.300 -0.148 0.000 2.081 395 Y HA -0.356 4.157 4.550 -0.062 0.000 0.280 395 Y C 2.590 178.351 175.900 -0.233 0.000 1.163 395 Y CA 1.846 59.608 58.100 -0.563 0.000 1.135 395 Y CB -0.315 37.679 38.460 -0.776 0.000 0.970 395 Y HN -0.026 nan 8.280 nan 0.000 0.498 396 K N -0.418 119.961 120.400 -0.035 0.000 2.034 396 K HA -0.319 3.963 4.320 -0.062 0.000 0.214 396 K C 2.087 178.645 176.600 -0.069 0.000 1.051 396 K CA 2.061 58.314 56.287 -0.056 0.000 0.931 396 K CB -0.330 32.186 32.500 0.026 0.000 0.715 396 K HN 0.246 nan 8.250 nan 0.000 0.446 397 E N 0.614 120.829 120.200 0.025 0.000 2.058 397 E HA -0.152 4.161 4.350 -0.062 0.000 0.194 397 E C 1.830 178.407 176.600 -0.039 0.000 0.997 397 E CA 1.137 57.554 56.400 0.028 0.000 0.801 397 E CB -0.121 29.646 29.700 0.111 0.000 0.746 397 E HN 0.054 nan 8.360 nan 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