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 3kvx_1_A DATA FIRST_RESID 46 DATA SEQUENCE NQFYSVEVGD STFTVLKRYQ NLKPIGSGAQ GIVCAAYDAV LDRNVAIKKL DATA SEQUENCE SRPFQNQTHA KRAYRELVLM KCVNHKNIIS LLNVFTPQKT LEEFQDVYLV DATA SEQUENCE MELMDANLXQ VIQMELDHER MSYLLYQMLX GIKHLHSAGI IHRDLKPSNI DATA SEQUENCE VVKSDXTLKI LDFGLARXXX XXXXXXXXXV TRYYRAPEVI LGMGYKENVD DATA SEQUENCE IWSVGCIMGE MVRHKILFPG RDYIDQWNKV IEQLGTPCPE FMKKLQPTVR DATA SEQUENCE NYVENRPKYA GLTFPKLFPD SLFPADSEHN KLKASQARDL LSKMLVIDPA DATA SEQUENCE KRISVDDALQ HPYINVWYDP AEXXXXXXXX XXXXXXEREH TIEEWKELIY DATA SEQUENCE KEVMNS 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 0.000 175.520 175.510 0.016 0.000 1.280 46 N CA 0.000 53.091 53.050 0.069 0.000 0.885 46 N CB 0.000 38.504 38.487 0.029 0.000 1.341 47 Q N -0.717 119.056 119.800 -0.046 0.000 2.435 47 Q HA 0.196 4.558 4.340 0.037 0.000 0.207 47 Q C -0.463 175.240 176.000 -0.495 0.000 0.956 47 Q CA 0.836 56.445 55.803 -0.324 0.000 0.917 47 Q CB 0.246 28.669 28.738 -0.525 0.000 0.997 47 Q HN 0.212 nan 8.270 nan 0.000 0.497 48 F N -0.264 119.711 119.950 0.042 0.000 2.507 48 F HA 0.417 4.966 4.527 0.037 0.000 0.327 48 F C -0.268 175.643 175.800 0.184 0.000 1.068 48 F CA -1.479 56.565 58.000 0.073 0.000 0.965 48 F CB 1.198 40.217 39.000 0.031 0.000 1.192 48 F HN -0.097 nan 8.300 nan 0.000 0.476 49 Y N -1.504 118.908 120.300 0.187 0.000 2.609 49 Y HA 0.822 5.395 4.550 0.038 0.000 0.342 49 Y C -1.181 174.815 175.900 0.160 0.000 1.058 49 Y CA -1.602 56.581 58.100 0.138 0.000 1.055 49 Y CB 1.214 39.722 38.460 0.080 0.000 1.292 49 Y HN 0.401 nan 8.280 nan 0.000 0.476 50 S N 1.060 116.802 115.700 0.070 0.000 2.537 50 S HA 0.805 5.297 4.470 0.037 0.000 0.301 50 S C -1.488 173.126 174.600 0.024 0.000 1.092 50 S CA -0.702 57.497 58.200 -0.003 0.000 1.048 50 S CB 1.710 64.962 63.200 0.086 0.000 1.053 50 S HN 0.836 nan 8.310 nan 0.000 0.501 51 V N 1.118 121.039 119.914 0.011 0.000 3.048 51 V HA 0.726 4.869 4.120 0.037 0.000 0.303 51 V C -0.561 175.567 176.094 0.056 0.000 1.214 51 V CA -0.494 61.838 62.300 0.052 0.000 0.984 51 V CB 1.730 33.580 31.823 0.045 0.000 1.054 51 V HN 1.028 nan 8.190 nan 0.000 0.430 52 E N 3.359 123.584 120.200 0.041 0.000 2.316 52 E HA 0.579 4.951 4.350 0.037 0.000 0.275 52 E C -0.881 175.696 176.600 -0.039 0.000 1.029 52 E CA -0.067 56.348 56.400 0.026 0.000 0.871 52 E CB 1.513 31.228 29.700 0.025 0.000 1.022 52 E HN 1.041 nan 8.360 nan 0.000 0.418 53 V N 2.905 122.781 119.914 -0.063 0.000 2.524 53 V HA 0.683 4.826 4.120 0.037 0.000 0.297 53 V C 1.244 177.287 176.094 -0.085 0.000 1.035 53 V CA 0.216 62.402 62.300 -0.189 0.000 0.867 53 V CB 0.738 32.197 31.823 -0.607 0.000 1.004 53 V HN 1.623 nan 8.190 nan 0.000 0.426 54 G N 4.817 113.577 108.800 -0.066 0.000 2.622 54 G HA2 -0.283 3.700 3.960 0.037 0.000 0.307 54 G HA3 -0.283 3.700 3.960 0.037 0.000 0.307 54 G C 0.449 175.350 174.900 0.002 0.000 1.226 54 G CA 0.781 45.866 45.100 -0.024 0.000 0.997 54 G HN 0.628 nan 8.290 nan 0.000 0.551 55 D N 1.239 121.649 120.400 0.017 0.000 2.340 55 D HA 0.258 4.920 4.640 0.037 0.000 0.220 55 D C 1.665 177.989 176.300 0.041 0.000 1.039 55 D CA 1.193 55.208 54.000 0.024 0.000 0.866 55 D CB 0.200 41.011 40.800 0.018 0.000 0.913 55 D HN 0.642 nan 8.370 nan 0.000 0.523 56 S N -1.206 114.534 115.700 0.068 0.000 2.786 56 S HA 0.629 5.121 4.470 0.037 0.000 0.307 56 S C 0.031 174.720 174.600 0.148 0.000 1.121 56 S CA -0.612 57.654 58.200 0.111 0.000 0.975 56 S CB 2.086 65.383 63.200 0.162 0.000 1.220 56 S HN -0.164 nan 8.310 nan 0.000 0.550 57 T N 1.282 115.955 114.554 0.199 0.000 2.809 57 T HA 0.493 4.865 4.350 0.037 0.000 0.284 57 T C -1.269 173.664 174.700 0.389 0.000 0.992 57 T CA -0.235 61.997 62.100 0.220 0.000 0.957 57 T CB 0.139 69.087 68.868 0.135 0.000 0.942 57 T HN 0.474 nan 8.240 nan 0.000 0.439 58 F N 1.978 121.984 119.950 0.093 0.000 2.408 58 F HA 0.393 4.943 4.527 0.037 0.000 0.344 58 F C 0.896 176.705 175.800 0.014 0.000 1.112 58 F CA -0.771 57.330 58.000 0.169 0.000 1.096 58 F CB 1.443 40.528 39.000 0.142 0.000 1.129 58 F HN 0.344 nan 8.300 nan 0.000 0.486 59 T N 4.318 118.927 114.554 0.093 0.000 2.788 59 T HA 0.508 4.880 4.350 0.037 0.000 0.296 59 T C -0.517 174.068 174.700 -0.191 0.000 1.009 59 T CA -0.595 61.482 62.100 -0.039 0.000 0.949 59 T CB 0.934 69.810 68.868 0.014 0.000 0.946 59 T HN 0.427 nan 8.240 nan 0.000 0.453 60 V N 1.744 121.614 119.914 -0.073 0.000 3.102 60 V HA 0.712 4.854 4.120 0.037 0.000 0.312 60 V C -0.266 175.882 176.094 0.090 0.000 1.135 60 V CA -1.546 60.810 62.300 0.094 0.000 1.022 60 V CB 1.278 33.200 31.823 0.164 0.000 1.056 60 V HN 0.735 nan 8.190 nan 0.000 0.436 61 L N 1.627 122.692 121.223 -0.264 0.000 2.483 61 L HA 0.258 4.620 4.340 0.037 0.000 0.276 61 L C 1.771 178.550 176.870 -0.151 0.000 1.213 61 L CA 0.094 54.612 54.840 -0.537 0.000 0.843 61 L CB 0.174 41.764 42.059 -0.782 0.000 1.107 61 L HN 0.795 nan 8.230 nan 0.000 0.487 62 K N 1.627 121.945 120.400 -0.137 0.000 2.280 62 K HA -0.178 4.164 4.320 0.037 0.000 0.202 62 K C 1.981 178.515 176.600 -0.111 0.000 1.047 62 K CA 1.231 57.517 56.287 -0.001 0.000 0.942 62 K CB -0.118 32.311 32.500 -0.118 0.000 0.739 62 K HN 0.557 nan 8.250 nan 0.000 0.457 63 R N 0.307 120.621 120.500 -0.311 0.000 2.139 63 R HA -0.164 4.198 4.340 0.037 0.000 0.243 63 R C 0.014 176.111 176.300 -0.338 0.000 1.145 63 R CA 1.141 56.998 56.100 -0.405 0.000 0.976 63 R CB -0.651 29.283 30.300 -0.610 0.000 0.866 63 R HN 0.048 nan 8.270 nan 0.000 0.449 64 Y N 2.199 122.551 120.300 0.086 0.000 2.404 64 Y HA 0.323 4.895 4.550 0.038 0.000 0.344 64 Y C 0.099 176.180 175.900 0.302 0.000 0.995 64 Y CA -0.597 57.601 58.100 0.163 0.000 1.201 64 Y CB 0.922 39.477 38.460 0.160 0.000 1.151 64 Y HN 0.099 nan 8.280 nan 0.000 0.517 65 Q N 0.649 120.698 119.800 0.414 0.000 2.413 65 Q HA 0.522 4.885 4.340 0.037 0.000 0.276 65 Q C 0.242 176.414 176.000 0.287 0.000 1.099 65 Q CA -0.553 55.459 55.803 0.348 0.000 0.814 65 Q CB 1.846 30.741 28.738 0.261 0.000 1.379 65 Q HN 0.835 nan 8.270 nan 0.000 0.436 66 N N 0.831 119.657 118.700 0.211 0.000 2.714 66 N HA -0.181 4.581 4.740 0.037 0.000 0.253 66 N C -0.731 174.853 175.510 0.125 0.000 1.024 66 N CA 0.475 53.605 53.050 0.134 0.000 0.726 66 N CB -2.115 36.417 38.487 0.076 0.000 0.908 66 N HN 0.340 nan 8.380 nan 0.000 0.542 67 L N -0.313 120.986 121.223 0.127 0.000 2.562 67 L HA 0.521 4.883 4.340 0.037 0.000 0.271 67 L C 0.931 177.794 176.870 -0.012 0.000 1.167 67 L CA 1.465 56.335 54.840 0.050 0.000 0.917 67 L CB 0.358 42.420 42.059 0.005 0.000 1.187 67 L HN 0.784 nan 8.230 nan 0.000 0.482 68 K N 5.036 125.424 120.400 -0.019 0.000 2.502 68 K HA 0.689 5.031 4.320 0.037 0.000 0.254 68 K C -2.738 173.829 176.600 -0.055 0.000 0.947 68 K CA -1.810 54.459 56.287 -0.031 0.000 0.834 68 K CB 0.745 33.245 32.500 -0.001 0.000 1.112 68 K HN 0.308 nan 8.250 nan 0.000 0.427 69 P HA 0.111 nan 4.420 nan 0.000 0.263 69 P C 0.180 177.457 177.300 -0.039 0.000 1.175 69 P CA -0.080 62.972 63.100 -0.079 0.000 0.761 69 P CB 0.581 32.238 31.700 -0.072 0.000 0.794 70 I N 0.787 121.339 120.570 -0.029 0.000 4.312 70 I HA 0.325 4.517 4.170 0.037 0.000 0.324 70 I C 0.684 176.795 176.117 -0.010 0.000 1.298 70 I CA 0.492 61.785 61.300 -0.012 0.000 1.231 70 I CB 0.511 38.509 38.000 -0.004 0.000 1.152 70 I HN 0.607 nan 8.210 nan 0.000 0.421 71 G N 0.207 108.999 108.800 -0.012 0.000 2.356 71 G HA2 0.256 4.239 3.960 0.037 0.000 0.300 71 G HA3 0.256 4.239 3.960 0.037 0.000 0.300 71 G C -1.425 173.473 174.900 -0.003 0.000 1.331 71 G CA -0.001 45.095 45.100 -0.007 0.000 0.905 71 G HN 0.173 nan 8.290 nan 0.000 0.587 72 S N -1.379 114.320 115.700 -0.002 0.000 2.627 72 S HA 0.993 5.485 4.470 0.037 0.000 0.283 72 S C 0.216 174.812 174.600 -0.006 0.000 1.127 72 S CA 0.189 58.389 58.200 0.001 0.000 0.863 72 S CB 1.959 65.160 63.200 0.002 0.000 1.121 72 S HN 2.414 nan 8.310 nan 0.000 0.479 73 G N -0.306 108.486 108.800 -0.013 0.000 2.793 73 G HA2 0.626 4.609 3.960 0.037 0.000 0.248 73 G HA3 0.626 4.609 3.960 0.037 0.000 0.248 73 G C 0.178 175.057 174.900 -0.036 0.000 1.198 73 G CA -0.116 44.969 45.100 -0.024 0.000 0.865 73 G HN 1.218 nan 8.290 nan 0.000 0.534 74 A N -1.062 121.724 122.820 -0.057 0.000 2.251 74 A HA 0.365 4.708 4.320 0.037 0.000 0.209 74 A C 1.275 178.788 177.584 -0.118 0.000 1.187 74 A CA 0.972 52.962 52.037 -0.079 0.000 0.823 74 A CB -0.014 18.931 19.000 -0.091 0.000 0.846 74 A HN 0.356 nan 8.150 nan 0.000 0.486 75 Q N -0.536 119.197 119.800 -0.111 0.000 2.182 75 Q HA 0.442 4.805 4.340 0.037 0.000 0.270 75 Q C 0.904 176.860 176.000 -0.072 0.000 0.861 75 Q CA 0.373 56.101 55.803 -0.126 0.000 1.098 75 Q CB 0.641 29.279 28.738 -0.167 0.000 1.188 75 Q HN 0.661 nan 8.270 nan 0.000 0.464 76 G N 1.560 110.337 108.800 -0.039 0.000 2.574 76 G HA2 -0.316 3.667 3.960 0.037 0.000 0.282 76 G HA3 -0.316 3.667 3.960 0.037 0.000 0.282 76 G C 0.178 175.097 174.900 0.032 0.000 1.257 76 G CA -0.185 44.916 45.100 0.003 0.000 0.956 76 G HN 0.458 nan 8.290 nan 0.000 0.560 77 I N -0.686 119.934 120.570 0.083 0.000 2.692 77 I HA 0.555 4.748 4.170 0.037 0.000 0.284 77 I C 0.502 176.719 176.117 0.166 0.000 1.159 77 I CA -0.408 60.945 61.300 0.088 0.000 1.423 77 I CB 0.235 38.262 38.000 0.045 0.000 1.380 77 I HN 0.540 nan 8.210 nan 0.000 0.580 78 V N 5.427 125.390 119.914 0.082 0.000 2.588 78 V HA 0.375 4.517 4.120 0.037 0.000 0.304 78 V C -0.105 176.007 176.094 0.030 0.000 1.042 78 V CA -0.435 61.924 62.300 0.099 0.000 0.877 78 V CB 1.739 33.586 31.823 0.040 0.000 0.996 78 V HN 1.009 nan 8.190 nan 0.000 0.425 79 C N 3.508 122.836 119.300 0.047 0.000 2.435 79 C HA 0.884 5.367 4.460 0.037 0.000 0.333 79 C C 0.794 175.799 174.990 0.025 0.000 1.202 79 C CA -0.596 58.404 59.018 -0.031 0.000 1.830 79 C CB 1.313 28.974 27.740 -0.131 0.000 2.326 79 C HN 1.016 nan 8.230 nan 0.000 0.507 80 A N 1.852 124.682 122.820 0.017 0.000 2.293 80 A HA 0.913 5.255 4.320 0.037 0.000 0.302 80 A C -0.079 177.550 177.584 0.076 0.000 1.119 80 A CA 0.127 52.191 52.037 0.046 0.000 0.823 80 A CB 0.603 19.627 19.000 0.041 0.000 1.097 80 A HN 1.522 nan 8.150 nan 0.000 0.491 81 A N 0.033 122.925 122.820 0.119 0.000 2.568 81 A HA 0.668 5.011 4.320 0.037 0.000 0.291 81 A C -1.675 176.061 177.584 0.253 0.000 1.159 81 A CA -0.412 51.739 52.037 0.191 0.000 0.679 81 A CB 0.589 19.721 19.000 0.221 0.000 1.285 81 A HN 1.656 nan 8.150 nan 0.000 0.428 82 Y N 0.835 121.230 120.300 0.158 0.000 2.341 82 Y HA 0.567 5.139 4.550 0.037 0.000 0.338 82 Y C -0.825 175.185 175.900 0.184 0.000 0.965 82 Y CA -0.645 57.538 58.100 0.138 0.000 1.108 82 Y CB 1.594 40.105 38.460 0.085 0.000 1.180 82 Y HN 0.632 nan 8.280 nan 0.000 0.458 83 D N 5.119 125.302 120.400 -0.362 0.000 2.441 83 D HA 0.296 4.958 4.640 0.037 0.000 0.221 83 D C 0.737 176.605 176.300 -0.720 0.000 1.156 83 D CA 0.425 54.236 54.000 -0.316 0.000 0.896 83 D CB 1.330 42.084 40.800 -0.077 0.000 1.028 83 D HN 0.814 nan 8.370 nan 0.000 0.509 84 A N 3.213 125.714 122.820 -0.531 0.000 1.933 84 A HA -0.130 4.213 4.320 0.037 0.000 0.218 84 A C 2.129 179.586 177.584 -0.211 0.000 1.175 84 A CA 1.137 52.998 52.037 -0.293 0.000 0.628 84 A CB -0.259 18.743 19.000 0.003 0.000 0.814 84 A HN 0.491 nan 8.150 nan 0.000 0.444 85 V N -1.012 118.768 119.914 -0.223 0.000 2.667 85 V HA -0.106 4.037 4.120 0.037 0.000 0.252 85 V C 2.021 178.039 176.094 -0.127 0.000 1.065 85 V CA 1.393 63.598 62.300 -0.159 0.000 1.083 85 V CB -0.312 31.404 31.823 -0.179 0.000 0.692 85 V HN 0.450 nan 8.190 nan 0.000 0.468 86 L N -0.628 120.504 121.223 -0.153 0.000 2.664 86 L HA 0.340 4.703 4.340 0.037 0.000 0.233 86 L C 0.603 177.402 176.870 -0.117 0.000 1.113 86 L CA 0.431 55.209 54.840 -0.103 0.000 0.896 86 L CB -0.635 41.385 42.059 -0.065 0.000 1.163 86 L HN 0.437 nan 8.230 nan 0.000 0.497 87 D N 1.424 121.696 120.400 -0.213 0.000 2.890 87 D HA -0.229 4.434 4.640 0.037 0.000 0.226 87 D C 0.214 176.443 176.300 -0.118 0.000 1.207 87 D CA 0.764 54.642 54.000 -0.203 0.000 0.764 87 D CB -0.069 40.729 40.800 -0.003 0.000 0.948 87 D HN 0.530 nan 8.370 nan 0.000 0.404 88 R N -0.248 120.127 120.500 -0.208 0.000 2.762 88 R HA 0.533 4.896 4.340 0.037 0.000 0.271 88 R C -0.846 175.441 176.300 -0.022 0.000 1.038 88 R CA -1.131 54.945 56.100 -0.040 0.000 0.906 88 R CB 0.532 30.831 30.300 -0.002 0.000 1.259 88 R HN -0.050 nan 8.270 nan 0.000 0.457 89 N N 0.355 119.100 118.700 0.076 0.000 2.498 89 N HA 0.475 5.238 4.740 0.037 0.000 0.287 89 N C -0.259 175.293 175.510 0.070 0.000 1.097 89 N CA -0.454 52.660 53.050 0.107 0.000 0.973 89 N CB 2.012 40.572 38.487 0.121 0.000 1.153 89 N HN 0.498 nan 8.380 nan 0.000 0.472 90 V N -2.325 117.636 119.914 0.078 0.000 3.160 90 V HA 0.986 5.129 4.120 0.037 0.000 0.310 90 V C -0.757 175.358 176.094 0.035 0.000 1.181 90 V CA -1.214 61.116 62.300 0.049 0.000 1.047 90 V CB 1.485 33.337 31.823 0.049 0.000 1.068 90 V HN 0.676 nan 8.190 nan 0.000 0.441 91 A N 1.781 124.607 122.820 0.010 0.000 2.355 91 A HA 0.938 5.280 4.320 0.037 0.000 0.317 91 A C -0.843 176.744 177.584 0.005 0.000 1.094 91 A CA -0.694 51.352 52.037 0.015 0.000 0.764 91 A CB 1.027 20.031 19.000 0.007 0.000 1.230 91 A HN 0.914 nan 8.150 nan 0.000 0.448 92 I N 1.565 122.167 120.570 0.054 0.000 2.498 92 I HA 0.458 4.650 4.170 0.037 0.000 0.290 92 I C -0.172 176.057 176.117 0.187 0.000 1.032 92 I CA -0.505 60.849 61.300 0.091 0.000 1.073 92 I CB 2.218 40.316 38.000 0.164 0.000 1.251 92 I HN 0.666 nan 8.210 nan 0.000 0.426 93 K N 5.990 126.420 120.400 0.049 0.000 2.378 93 K HA 0.451 4.793 4.320 0.037 0.000 0.252 93 K C -1.210 175.218 176.600 -0.287 0.000 0.931 93 K CA -0.825 55.450 56.287 -0.020 0.000 0.794 93 K CB 2.225 34.684 32.500 -0.068 0.000 1.181 93 K HN 0.506 nan 8.250 nan 0.000 0.425 94 K N 4.878 124.997 120.400 -0.467 0.000 2.265 94 K HA 0.259 4.601 4.320 0.037 0.000 0.267 94 K C -1.098 175.174 176.600 -0.546 0.000 0.994 94 K CA -0.755 54.985 56.287 -0.912 0.000 0.860 94 K CB 0.741 32.505 32.500 -1.227 0.000 1.099 94 K HN 0.339 nan 8.250 nan 0.000 0.448 95 L N 3.493 124.403 121.223 -0.523 0.000 2.259 95 L HA 0.181 4.543 4.340 0.037 0.000 0.288 95 L C 0.172 176.823 176.870 -0.366 0.000 1.051 95 L CA 0.247 54.881 54.840 -0.343 0.000 0.824 95 L CB 0.826 42.738 42.059 -0.245 0.000 1.206 95 L HN 0.539 nan 8.230 nan 0.000 0.429 96 S N 5.284 120.800 115.700 -0.306 0.000 2.465 96 S HA 0.335 4.827 4.470 0.037 0.000 0.279 96 S C 0.483 174.906 174.600 -0.296 0.000 1.201 96 S CA -0.554 57.477 58.200 -0.282 0.000 1.053 96 S CB -0.037 63.037 63.200 -0.210 0.000 0.953 96 S HN 0.618 nan 8.310 nan 0.000 0.488 97 R N 3.347 123.596 120.500 -0.419 0.000 2.965 97 R HA -0.107 4.256 4.340 0.037 0.000 0.245 97 R C -1.999 173.925 176.300 -0.627 0.000 0.861 97 R CA 0.614 56.276 56.100 -0.729 0.000 0.614 97 R CB -1.311 28.581 30.300 -0.679 0.000 1.229 97 R HN 0.653 nan 8.270 nan 0.000 0.503 98 P HA -0.187 nan 4.420 nan 0.000 0.219 98 P C 1.081 178.251 177.300 -0.216 0.000 1.150 98 P CA 1.285 64.261 63.100 -0.207 0.000 0.814 98 P CB -0.188 31.465 31.700 -0.079 0.000 0.787 99 F N 1.286 121.186 119.950 -0.084 0.000 2.722 99 F HA -0.002 4.547 4.527 0.037 0.000 0.298 99 F C 2.296 178.050 175.800 -0.077 0.000 1.175 99 F CA 0.078 58.044 58.000 -0.057 0.000 1.462 99 F CB -1.810 37.239 39.000 0.080 0.000 1.111 99 F HN -0.034 nan 8.300 nan 0.000 0.592 100 Q N 2.168 121.669 119.800 -0.498 0.000 2.152 100 Q HA -0.207 4.156 4.340 0.037 0.000 0.206 100 Q C -0.193 175.695 176.000 -0.188 0.000 0.985 100 Q CA 1.597 57.182 55.803 -0.363 0.000 0.863 100 Q CB -0.687 27.777 28.738 -0.458 0.000 0.904 100 Q HN 0.685 nan 8.270 nan 0.000 0.422 101 N N -2.088 116.491 118.700 -0.201 0.000 3.039 101 N HA 0.061 4.823 4.740 0.037 0.000 0.257 101 N C 0.021 175.461 175.510 -0.116 0.000 1.497 101 N CA -0.706 52.273 53.050 -0.118 0.000 0.861 101 N CB 0.581 38.968 38.487 -0.166 0.000 1.479 101 N HN -0.222 nan 8.380 nan 0.000 0.547 102 Q N -0.228 119.556 119.800 -0.025 0.000 2.050 102 Q HA -0.109 4.253 4.340 0.037 0.000 0.202 102 Q C 1.610 177.543 176.000 -0.111 0.000 0.980 102 Q CA 2.990 58.793 55.803 -0.001 0.000 0.840 102 Q CB -1.078 27.735 28.738 0.124 0.000 0.898 102 Q HN 0.954 nan 8.270 nan 0.000 0.424 103 T N -1.981 112.554 114.554 -0.031 0.000 2.777 103 T HA -0.152 4.221 4.350 0.037 0.000 0.266 103 T C 1.620 176.307 174.700 -0.020 0.000 1.040 103 T CA 1.497 63.593 62.100 -0.006 0.000 1.141 103 T CB -0.414 68.483 68.868 0.047 0.000 0.868 103 T HN 0.213 nan 8.240 nan 0.000 0.444 104 H N 1.843 120.793 119.070 -0.199 0.000 2.387 104 H HA 0.361 4.940 4.556 0.037 0.000 0.299 104 H C 2.629 177.776 175.328 -0.303 0.000 1.090 104 H CA 1.245 57.160 56.048 -0.222 0.000 1.332 104 H CB -0.796 28.831 29.762 -0.225 0.000 1.386 104 H HN 0.585 nan 8.280 nan 0.000 0.516 105 A N 0.819 123.426 122.820 -0.356 0.000 1.872 105 A HA -0.098 4.245 4.320 0.037 0.000 0.214 105 A C 2.519 179.553 177.584 -0.916 0.000 1.187 105 A CA 2.223 53.803 52.037 -0.761 0.000 0.614 105 A CB -0.909 17.209 19.000 -1.469 0.000 0.826 105 A HN 0.480 nan 8.150 nan 0.000 0.442 106 K N 0.257 120.180 120.400 -0.794 0.000 2.147 106 K HA -0.090 4.252 4.320 0.037 0.000 0.205 106 K C 2.152 178.699 176.600 -0.089 0.000 1.049 106 K CA 1.705 57.786 56.287 -0.344 0.000 0.936 106 K CB -0.653 31.836 32.500 -0.018 0.000 0.722 106 K HN 0.635 nan 8.250 nan 0.000 0.446 107 R N -0.458 119.967 120.500 -0.125 0.000 2.073 107 R HA 0.060 4.422 4.340 0.037 0.000 0.229 107 R C 2.593 178.873 176.300 -0.032 0.000 1.120 107 R CA 1.320 57.382 56.100 -0.064 0.000 0.967 107 R CB -0.360 29.870 30.300 -0.117 0.000 0.862 107 R HN 0.405 nan 8.270 nan 0.000 0.436 108 A N 0.068 122.854 122.820 -0.057 0.000 1.873 108 A HA -0.201 4.141 4.320 0.037 0.000 0.215 108 A C 2.001 179.643 177.584 0.098 0.000 1.186 108 A CA 1.187 53.221 52.037 -0.005 0.000 0.616 108 A CB -0.911 18.085 19.000 -0.006 0.000 0.823 108 A HN 0.563 nan 8.150 nan 0.000 0.442 109 Y N 0.402 120.703 120.300 0.001 0.000 2.145 109 Y HA -0.194 4.379 4.550 0.037 0.000 0.286 109 Y C 2.586 178.570 175.900 0.140 0.000 1.145 109 Y CA 2.007 60.182 58.100 0.126 0.000 1.148 109 Y CB -0.334 38.288 38.460 0.271 0.000 0.981 109 Y HN 0.210 nan 8.280 nan 0.000 0.507 110 R N 0.114 120.689 120.500 0.125 0.000 2.080 110 R HA -0.242 4.121 4.340 0.037 0.000 0.236 110 R C 2.326 178.706 176.300 0.134 0.000 1.137 110 R CA 1.960 58.105 56.100 0.075 0.000 0.943 110 R CB -0.477 29.906 30.300 0.137 0.000 0.846 110 R HN 0.483 nan 8.270 nan 0.000 0.431 111 E N 0.145 120.442 120.200 0.160 0.000 2.097 111 E HA -0.225 4.147 4.350 0.037 0.000 0.196 111 E C 1.802 178.461 176.600 0.097 0.000 1.000 111 E CA 1.206 57.687 56.400 0.136 0.000 0.804 111 E CB 0.072 29.756 29.700 -0.027 0.000 0.740 111 E HN 0.069 nan 8.360 nan 0.000 0.454 112 L N -0.227 121.005 121.223 0.015 0.000 2.156 112 L HA -0.102 4.260 4.340 0.037 0.000 0.208 112 L C 2.186 179.028 176.870 -0.047 0.000 1.095 112 L CA 0.989 55.820 54.840 -0.016 0.000 0.770 112 L CB -0.434 41.618 42.059 -0.011 0.000 0.914 112 L HN 0.106 nan 8.230 nan 0.000 0.439 113 V N -1.143 118.689 119.914 -0.137 0.000 2.379 113 V HA -0.154 3.988 4.120 0.037 0.000 0.243 113 V C 2.289 178.367 176.094 -0.026 0.000 1.035 113 V CA 0.970 63.186 62.300 -0.139 0.000 1.035 113 V CB -0.261 31.395 31.823 -0.279 0.000 0.673 113 V HN 0.271 nan 8.190 nan 0.000 0.457 114 L N -0.778 120.460 121.223 0.024 0.000 2.217 114 L HA -0.107 4.255 4.340 0.037 0.000 0.211 114 L C 2.541 179.540 176.870 0.214 0.000 1.107 114 L CA 0.853 55.691 54.840 -0.002 0.000 0.783 114 L CB -0.509 41.324 42.059 -0.375 0.000 0.919 114 L HN 0.271 nan 8.230 nan 0.000 0.442 115 M N -0.033 119.787 119.600 0.367 0.000 2.337 115 M HA -0.213 4.289 4.480 0.037 0.000 0.261 115 M C 1.973 178.351 176.300 0.130 0.000 1.067 115 M CA 1.663 57.110 55.300 0.246 0.000 1.074 115 M CB -0.829 31.840 32.600 0.115 0.000 1.395 115 M HN 0.259 nan 8.290 nan 0.000 0.431 116 K N -0.687 119.763 120.400 0.083 0.000 2.296 116 K HA -0.045 4.298 4.320 0.037 0.000 0.200 116 K C 1.856 178.485 176.600 0.048 0.000 1.048 116 K CA 1.299 57.616 56.287 0.051 0.000 0.966 116 K CB 0.182 32.698 32.500 0.027 0.000 0.754 116 K HN 0.544 nan 8.250 nan 0.000 0.466 117 C N -2.123 117.203 119.300 0.044 0.000 3.294 117 C HA 0.244 4.727 4.460 0.037 0.000 0.441 117 C C 1.065 176.079 174.990 0.041 0.000 1.364 117 C CA -0.668 58.369 59.018 0.032 0.000 2.059 117 C CB -0.393 27.351 27.740 0.007 0.000 2.925 117 C HN -0.135 nan 8.230 nan 0.000 0.633 118 V N 3.622 123.564 119.914 0.047 0.000 2.157 118 V HA 0.293 4.435 4.120 0.037 0.000 0.241 118 V C 0.722 176.903 176.094 0.144 0.000 1.349 118 V CA 1.117 63.460 62.300 0.071 0.000 1.319 118 V CB -2.093 29.764 31.823 0.056 0.000 1.421 118 V HN 0.645 nan 8.190 nan 0.000 0.501 119 N N 2.021 120.794 118.700 0.121 0.000 2.488 119 N HA 0.417 5.179 4.740 0.037 0.000 0.274 119 N C -0.305 175.320 175.510 0.192 0.000 1.111 119 N CA -0.321 52.806 53.050 0.129 0.000 0.974 119 N CB 0.659 39.203 38.487 0.094 0.000 1.089 119 N HN 0.808 nan 8.380 nan 0.000 0.465 120 H N -0.164 118.907 119.070 0.000 0.000 3.085 120 H HA 0.216 4.794 4.556 0.038 0.000 0.356 120 H C 0.520 175.801 175.328 -0.079 0.000 1.178 120 H CA -0.604 55.399 56.048 -0.075 0.000 1.214 120 H CB 1.671 31.382 29.762 -0.085 0.000 1.881 120 H HN 0.678 nan 8.280 nan 0.000 0.538 121 K N 2.126 122.214 120.400 -0.520 0.000 2.077 121 K HA -0.227 4.116 4.320 0.037 0.000 0.213 121 K C 0.328 176.597 176.600 -0.553 0.000 1.051 121 K CA 2.379 58.331 56.287 -0.558 0.000 0.929 121 K CB 0.016 32.117 32.500 -0.665 0.000 0.715 121 K HN 0.516 nan 8.250 nan 0.000 0.451 122 N N -0.453 117.723 118.700 -0.874 0.000 2.238 122 N HA 0.154 4.917 4.740 0.037 0.000 0.222 122 N C -1.001 174.519 175.510 0.017 0.000 1.133 122 N CA -0.063 52.817 53.050 -0.284 0.000 0.854 122 N CB 0.799 39.164 38.487 -0.202 0.000 1.041 122 N HN 0.008 nan 8.380 nan 0.000 0.510 123 I N 1.103 121.717 120.570 0.073 0.000 2.436 123 I HA 0.325 4.517 4.170 0.037 0.000 0.289 123 I C 0.287 176.422 176.117 0.030 0.000 1.010 123 I CA -1.034 60.332 61.300 0.111 0.000 1.098 123 I CB 1.584 39.722 38.000 0.230 0.000 1.266 123 I HN 0.005 nan 8.210 nan 0.000 0.434 124 I N 3.925 124.486 120.570 -0.016 0.000 2.948 124 I HA -0.033 4.159 4.170 0.037 0.000 0.290 124 I C 0.641 176.742 176.117 -0.026 0.000 1.226 124 I CA 0.985 62.263 61.300 -0.036 0.000 1.413 124 I CB 0.817 38.782 38.000 -0.059 0.000 1.352 124 I HN 0.634 nan 8.210 nan 0.000 0.597 125 S N 5.989 121.678 115.700 -0.018 0.000 2.532 125 S HA 0.570 5.063 4.470 0.037 0.000 0.301 125 S C -0.676 173.920 174.600 -0.007 0.000 1.083 125 S CA -0.881 57.318 58.200 -0.001 0.000 1.025 125 S CB 1.020 64.228 63.200 0.012 0.000 1.056 125 S HN 0.466 nan 8.310 nan 0.000 0.494 126 L N 5.381 126.606 121.223 0.002 0.000 2.278 126 L HA 0.335 4.697 4.340 0.037 0.000 0.287 126 L C 0.825 177.713 176.870 0.030 0.000 1.072 126 L CA -0.287 54.558 54.840 0.008 0.000 0.819 126 L CB 0.777 42.840 42.059 0.007 0.000 1.176 126 L HN 0.736 nan 8.230 nan 0.000 0.435 127 L N 2.622 123.870 121.223 0.041 0.000 2.209 127 L HA 0.085 4.448 4.340 0.037 0.000 0.207 127 L C 0.513 177.441 176.870 0.098 0.000 1.094 127 L CA 0.765 55.644 54.840 0.065 0.000 0.790 127 L CB -0.092 42.014 42.059 0.077 0.000 0.932 127 L HN 0.656 nan 8.230 nan 0.000 0.447 128 N N -1.477 117.293 118.700 0.117 0.000 2.504 128 N HA 0.379 5.142 4.740 0.037 0.000 0.268 128 N C -1.640 173.965 175.510 0.160 0.000 1.184 128 N CA -0.265 52.894 53.050 0.182 0.000 0.875 128 N CB 2.342 41.015 38.487 0.309 0.000 1.630 128 N HN -0.312 nan 8.380 nan 0.000 0.486 129 V N 2.958 122.974 119.914 0.170 0.000 2.588 129 V HA 0.769 4.911 4.120 0.037 0.000 0.304 129 V C -0.990 175.236 176.094 0.221 0.000 1.042 129 V CA -0.645 61.715 62.300 0.101 0.000 0.877 129 V CB 1.007 32.859 31.823 0.048 0.000 0.996 129 V HN 0.608 nan 8.190 nan 0.000 0.425 130 F N 1.183 121.233 119.950 0.167 0.000 2.678 130 F HA 0.826 5.376 4.527 0.038 0.000 0.308 130 F C -0.747 175.213 175.800 0.266 0.000 1.118 130 F CA -0.750 57.370 58.000 0.200 0.000 0.959 130 F CB 1.839 40.991 39.000 0.252 0.000 1.305 130 F HN 0.428 nan 8.300 nan 0.000 0.443 131 T N 1.374 116.189 114.554 0.436 0.000 2.885 131 T HA 0.602 4.975 4.350 0.037 0.000 0.285 131 T C -2.407 172.481 174.700 0.314 0.000 1.019 131 T CA -2.119 60.221 62.100 0.401 0.000 1.010 131 T CB 1.832 70.960 68.868 0.433 0.000 1.022 131 T HN 0.535 nan 8.240 nan 0.000 0.466 132 P HA 0.184 nan 4.420 nan 0.000 0.245 132 P C -0.268 176.833 177.300 -0.330 0.000 1.206 132 P CA 0.200 62.865 63.100 -0.725 0.000 0.781 132 P CB 0.227 31.549 31.700 -0.630 0.000 0.994 133 Q N -0.253 119.566 119.800 0.032 0.000 2.260 133 Q HA 0.221 4.584 4.340 0.037 0.000 0.242 133 Q C 1.246 177.347 176.000 0.170 0.000 0.932 133 Q CA 0.138 56.014 55.803 0.122 0.000 0.891 133 Q CB 0.900 29.774 28.738 0.228 0.000 1.222 133 Q HN -0.014 nan 8.270 nan 0.000 0.453 134 K N 0.017 120.498 120.400 0.135 0.000 2.314 134 K HA 0.071 4.413 4.320 0.037 0.000 0.198 134 K C 0.223 176.926 176.600 0.172 0.000 1.045 134 K CA 0.949 57.320 56.287 0.140 0.000 0.988 134 K CB 0.452 33.010 32.500 0.096 0.000 0.783 134 K HN 0.818 nan 8.250 nan 0.000 0.484 135 T N -2.694 111.940 114.554 0.133 0.000 2.787 135 T HA 0.190 4.563 4.350 0.037 0.000 0.297 135 T C 0.535 175.052 174.700 -0.306 0.000 1.221 135 T CA -0.904 61.215 62.100 0.032 0.000 1.006 135 T CB 1.002 69.863 68.868 -0.012 0.000 1.328 135 T HN -0.116 nan 8.240 nan 0.000 0.509 136 L N 1.052 121.893 121.223 -0.637 0.000 1.989 136 L HA 0.044 4.407 4.340 0.037 0.000 0.211 136 L C 2.648 179.309 176.870 -0.349 0.000 1.071 136 L CA 2.448 56.765 54.840 -0.872 0.000 0.749 136 L CB -0.961 40.756 42.059 -0.570 0.000 0.890 136 L HN 0.982 nan 8.230 nan 0.000 0.431 137 E N -0.373 119.707 120.200 -0.199 0.000 2.086 137 E HA -0.295 4.077 4.350 0.037 0.000 0.200 137 E C 1.726 178.294 176.600 -0.053 0.000 1.012 137 E CA 2.087 58.425 56.400 -0.103 0.000 0.812 137 E CB -0.115 29.548 29.700 -0.062 0.000 0.743 137 E HN 0.758 nan 8.360 nan 0.000 0.453 138 E N -0.213 119.974 120.200 -0.022 0.000 2.447 138 E HA -0.010 4.362 4.350 0.037 0.000 0.195 138 E C 0.245 176.902 176.600 0.095 0.000 1.028 138 E CA -0.502 55.917 56.400 0.032 0.000 0.876 138 E CB -0.139 29.587 29.700 0.043 0.000 0.885 138 E HN 0.153 nan 8.360 nan 0.000 0.500 139 F N 2.523 122.413 119.950 -0.101 0.000 2.604 139 F HA -0.192 4.358 4.527 0.037 0.000 0.390 139 F C 0.987 176.866 175.800 0.133 0.000 1.053 139 F CA 0.769 58.756 58.000 -0.022 0.000 1.256 139 F CB 0.538 39.404 39.000 -0.224 0.000 0.996 139 F HN -0.095 nan 8.300 nan 0.000 0.564 140 Q N 2.710 122.359 119.800 -0.250 0.000 2.536 140 Q HA 0.147 4.510 4.340 0.037 0.000 0.212 140 Q C -0.718 175.060 176.000 -0.369 0.000 0.743 140 Q CA 0.217 55.869 55.803 -0.253 0.000 0.929 140 Q CB 0.698 29.392 28.738 -0.073 0.000 1.313 140 Q HN 0.590 nan 8.270 nan 0.000 0.524 141 D N 0.690 120.987 120.400 -0.171 0.000 2.575 141 D HA 0.485 5.147 4.640 0.037 0.000 0.236 141 D C -0.744 175.562 176.300 0.010 0.000 1.075 141 D CA -0.402 53.500 54.000 -0.164 0.000 0.860 141 D CB 3.134 43.816 40.800 -0.197 0.000 1.475 141 D HN -0.193 nan 8.370 nan 0.000 0.474 142 V N 1.816 121.637 119.914 -0.155 0.000 2.555 142 V HA 0.341 4.484 4.120 0.037 0.000 0.302 142 V C -1.112 174.692 176.094 -0.483 0.000 1.038 142 V CA -0.719 61.526 62.300 -0.092 0.000 0.887 142 V CB 1.348 33.181 31.823 0.016 0.000 0.991 142 V HN 0.414 nan 8.190 nan 0.000 0.434 143 Y N 4.424 124.406 120.300 -0.530 0.000 2.328 143 Y HA 0.623 5.195 4.550 0.038 0.000 0.337 143 Y C -0.012 175.546 175.900 -0.570 0.000 0.966 143 Y CA -0.660 57.005 58.100 -0.725 0.000 1.136 143 Y CB 1.569 39.232 38.460 -1.328 0.000 1.170 143 Y HN 0.389 nan 8.280 nan 0.000 0.470 144 L N 4.998 126.078 121.223 -0.237 0.000 2.287 144 L HA 0.619 4.981 4.340 0.037 0.000 0.287 144 L C -0.830 175.984 176.870 -0.095 0.000 1.022 144 L CA -1.025 53.732 54.840 -0.140 0.000 0.814 144 L CB 1.134 43.116 42.059 -0.128 0.000 1.217 144 L HN 0.315 nan 8.230 nan 0.000 0.420 145 V N 4.459 124.344 119.914 -0.049 0.000 2.459 145 V HA 0.555 4.698 4.120 0.037 0.000 0.295 145 V C 0.125 176.210 176.094 -0.014 0.000 1.029 145 V CA -0.329 61.942 62.300 -0.048 0.000 0.874 145 V CB 1.804 33.600 31.823 -0.044 0.000 0.985 145 V HN 0.760 nan 8.190 nan 0.000 0.438 146 M N 2.017 121.605 119.600 -0.020 0.000 2.658 146 M HA 0.601 5.103 4.480 0.037 0.000 0.295 146 M C 0.147 176.447 176.300 0.000 0.000 1.248 146 M CA -0.509 54.783 55.300 -0.012 0.000 0.843 146 M CB 1.954 34.536 32.600 -0.030 0.000 1.749 146 M HN 0.734 nan 8.290 nan 0.000 0.464 147 E N 1.184 121.385 120.200 0.001 0.000 2.398 147 E HA 0.359 4.732 4.350 0.037 0.000 0.263 147 E C -1.114 175.488 176.600 0.004 0.000 1.046 147 E CA -0.421 55.983 56.400 0.007 0.000 0.908 147 E CB 0.472 30.172 29.700 0.001 0.000 0.963 147 E HN 0.552 nan 8.360 nan 0.000 0.431 148 L N 2.950 124.181 121.223 0.014 0.000 2.276 148 L HA 0.464 4.827 4.340 0.037 0.000 0.286 148 L C -0.254 176.621 176.870 0.008 0.000 1.061 148 L CA -0.294 54.555 54.840 0.015 0.000 0.807 148 L CB 1.079 43.157 42.059 0.033 0.000 1.177 148 L HN 0.674 nan 8.230 nan 0.000 0.429 149 M N 3.062 122.662 119.600 -0.000 0.000 2.644 149 M HA 0.324 4.826 4.480 0.037 0.000 0.316 149 M C 0.424 176.722 176.300 -0.002 0.000 1.200 149 M CA -0.537 54.759 55.300 -0.006 0.000 0.944 149 M CB 1.490 34.079 32.600 -0.020 0.000 1.691 149 M HN 0.491 nan 8.290 nan 0.000 0.471 150 D N 0.839 121.238 120.400 -0.003 0.000 2.317 150 D HA 0.300 4.962 4.640 0.037 0.000 0.211 150 D C 0.312 176.611 176.300 -0.002 0.000 0.966 150 D CA 0.630 54.631 54.000 0.002 0.000 0.876 150 D CB 0.577 41.379 40.800 0.004 0.000 0.927 150 D HN 0.620 nan 8.370 nan 0.000 0.519 151 A N 0.443 123.258 122.820 -0.008 0.000 2.544 151 A HA 0.409 4.752 4.320 0.037 0.000 0.291 151 A C -1.120 176.453 177.584 -0.019 0.000 1.055 151 A CA -0.929 51.102 52.037 -0.010 0.000 0.651 151 A CB 0.743 19.739 19.000 -0.008 0.000 1.296 151 A HN 0.108 nan 8.150 nan 0.000 0.431 152 N N 0.170 118.858 118.700 -0.019 0.000 2.448 152 N HA 0.649 5.412 4.740 0.037 0.000 0.274 152 N C 0.020 175.512 175.510 -0.030 0.000 1.239 152 N CA -0.641 52.392 53.050 -0.029 0.000 0.982 152 N CB 0.230 38.700 38.487 -0.029 0.000 1.199 152 N HN 0.669 nan 8.380 nan 0.000 0.576 156 V N 2.013 121.931 119.914 0.005 0.000 2.343 156 V HA -0.219 3.924 4.120 0.037 0.000 0.247 156 V C 2.141 178.257 176.094 0.037 0.000 1.051 156 V CA 2.004 64.313 62.300 0.015 0.000 1.036 156 V CB -0.479 31.348 31.823 0.007 0.000 0.654 156 V HN 0.323 nan 8.190 nan 0.000 0.451 157 I N 0.451 121.047 120.570 0.043 0.000 2.248 157 I HA -0.350 3.843 4.170 0.037 0.000 0.248 157 I C 3.013 179.213 176.117 0.137 0.000 1.107 157 I CA 2.001 63.353 61.300 0.088 0.000 1.373 157 I CB -0.791 37.251 38.000 0.070 0.000 1.055 157 I HN 0.510 nan 8.210 nan 0.000 0.418 158 Q N 0.650 120.479 119.800 0.047 0.000 2.226 158 Q HA -0.074 4.288 4.340 0.037 0.000 0.204 158 Q C 1.386 177.313 176.000 -0.120 0.000 0.975 158 Q CA 1.011 56.793 55.803 -0.034 0.000 0.866 158 Q CB -0.686 28.031 28.738 -0.035 0.000 0.915 158 Q HN 0.517 nan 8.270 nan 0.000 0.440 159 M N 1.027 120.603 119.600 -0.040 0.000 2.232 159 M HA 0.395 4.898 4.480 0.037 0.000 0.321 159 M C 0.909 177.192 176.300 -0.029 0.000 1.101 159 M CA 0.198 55.474 55.300 -0.041 0.000 1.181 159 M CB 0.479 33.085 32.600 0.010 0.000 1.432 159 M HN 0.572 nan 8.290 nan 0.000 0.457 160 E N 1.935 122.117 120.200 -0.029 0.000 2.415 160 E HA 0.157 4.529 4.350 0.037 0.000 0.262 160 E C -0.585 176.082 176.600 0.112 0.000 1.038 160 E CA -0.392 56.029 56.400 0.034 0.000 0.921 160 E CB 0.217 29.925 29.700 0.014 0.000 0.950 160 E HN 0.724 nan 8.360 nan 0.000 0.438 161 L N 2.036 123.339 121.223 0.134 0.000 2.530 161 L HA 0.256 4.618 4.340 0.037 0.000 0.273 161 L C -0.271 176.596 176.870 -0.006 0.000 1.141 161 L CA 0.317 55.171 54.840 0.023 0.000 0.905 161 L CB 0.447 42.448 42.059 -0.096 0.000 1.202 161 L HN 0.752 nan 8.230 nan 0.000 0.473 162 D N 2.368 122.777 120.400 0.016 0.000 2.492 162 D HA 0.198 4.861 4.640 0.037 0.000 0.248 162 D C 0.875 177.230 176.300 0.092 0.000 1.101 162 D CA -0.433 53.601 54.000 0.056 0.000 0.840 162 D CB 0.919 41.774 40.800 0.092 0.000 1.209 162 D HN 0.485 nan 8.370 nan 0.000 0.524 163 H N 2.505 121.712 119.070 0.227 0.000 2.387 163 H HA -0.097 4.481 4.556 0.037 0.000 0.299 163 H C 1.321 176.764 175.328 0.192 0.000 1.090 163 H CA 1.299 57.501 56.048 0.257 0.000 1.332 163 H CB 0.323 30.229 29.762 0.239 0.000 1.386 163 H HN 0.653 nan 8.280 nan 0.000 0.516 164 E N 0.525 120.916 120.200 0.319 0.000 2.072 164 E HA -0.193 4.180 4.350 0.037 0.000 0.191 164 E C 2.756 179.546 176.600 0.318 0.000 0.985 164 E CA 1.571 58.169 56.400 0.331 0.000 0.801 164 E CB 0.163 30.021 29.700 0.262 0.000 0.750 164 E HN 0.405 nan 8.360 nan 0.000 0.452 165 R N 0.847 121.476 120.500 0.216 0.000 2.061 165 R HA -0.080 4.283 4.340 0.037 0.000 0.230 165 R C 2.140 178.543 176.300 0.171 0.000 1.140 165 R CA 1.861 58.065 56.100 0.173 0.000 0.940 165 R CB -1.514 28.858 30.300 0.121 0.000 0.839 165 R HN 0.461 nan 8.270 nan 0.000 0.429 166 M N 1.554 121.260 119.600 0.177 0.000 2.108 166 M HA -0.203 4.299 4.480 0.037 0.000 0.261 166 M C 2.410 178.844 176.300 0.224 0.000 1.066 166 M CA 2.848 58.261 55.300 0.189 0.000 1.107 166 M CB -0.139 32.594 32.600 0.222 0.000 1.356 166 M HN 0.527 nan 8.290 nan 0.000 0.406 167 S N -0.714 115.123 115.700 0.228 0.000 2.387 167 S HA -0.180 4.313 4.470 0.037 0.000 0.226 167 S C 1.903 176.606 174.600 0.172 0.000 1.026 167 S CA 0.847 59.154 58.200 0.178 0.000 0.972 167 S CB -1.128 62.019 63.200 -0.090 0.000 0.814 167 S HN 0.679 nan 8.310 nan 0.000 0.477 168 Y N 2.800 122.979 120.300 -0.202 0.000 2.097 168 Y HA -0.046 4.526 4.550 0.037 0.000 0.282 168 Y C 2.064 177.755 175.900 -0.348 0.000 1.152 168 Y CA 1.224 58.831 58.100 -0.821 0.000 1.136 168 Y CB -0.833 37.122 38.460 -0.842 0.000 0.975 168 Y HN 0.226 nan 8.280 nan 0.000 0.498 169 L N -0.788 120.342 121.223 -0.156 0.000 2.042 169 L HA -0.274 4.088 4.340 0.037 0.000 0.210 169 L C 2.569 179.361 176.870 -0.129 0.000 1.076 169 L CA 1.341 56.060 54.840 -0.200 0.000 0.749 169 L CB -0.731 41.281 42.059 -0.078 0.000 0.893 169 L HN 0.254 nan 8.230 nan 0.000 0.432 170 L N -1.688 119.529 121.223 -0.009 0.000 2.093 170 L HA -0.251 4.112 4.340 0.037 0.000 0.208 170 L C 2.633 179.523 176.870 0.033 0.000 1.085 170 L CA 1.131 55.993 54.840 0.037 0.000 0.755 170 L CB -0.562 41.582 42.059 0.142 0.000 0.904 170 L HN 0.235 nan 8.230 nan 0.000 0.435 171 Y N 1.074 121.338 120.300 -0.059 0.000 2.114 171 Y HA -0.318 4.254 4.550 0.037 0.000 0.284 171 Y C 2.681 178.534 175.900 -0.078 0.000 1.143 171 Y CA 1.776 59.865 58.100 -0.018 0.000 1.135 171 Y CB -0.304 38.131 38.460 -0.041 0.000 0.980 171 Y HN 0.159 nan 8.280 nan 0.000 0.499 172 Q N -0.528 119.114 119.800 -0.264 0.000 2.124 172 Q HA -0.211 4.152 4.340 0.037 0.000 0.202 172 Q C 2.333 178.195 176.000 -0.231 0.000 0.977 172 Q CA 1.996 57.603 55.803 -0.326 0.000 0.850 172 Q CB -0.181 28.321 28.738 -0.394 0.000 0.901 172 Q HN 0.572 nan 8.270 nan 0.000 0.429 173 M N 0.224 119.718 119.600 -0.177 0.000 2.067 173 M HA -0.105 4.397 4.480 0.037 0.000 0.260 173 M C 1.016 177.251 176.300 -0.109 0.000 1.069 173 M CA 0.976 56.202 55.300 -0.122 0.000 1.117 173 M CB -0.283 32.259 32.600 -0.097 0.000 1.334 173 M HN 0.141 nan 8.290 nan 0.000 0.407 177 I N 1.436 121.954 120.570 -0.087 0.000 2.286 177 I HA 0.030 4.223 4.170 0.037 0.000 0.245 177 I C 2.546 178.397 176.117 -0.443 0.000 1.104 177 I CA 1.630 62.781 61.300 -0.250 0.000 1.397 177 I CB -0.006 37.833 38.000 -0.268 0.000 1.072 177 I HN 0.175 nan 8.210 nan 0.000 0.417 178 K N 0.515 120.749 120.400 -0.276 0.000 2.044 178 K HA -0.284 4.058 4.320 0.037 0.000 0.210 178 K C 2.132 178.544 176.600 -0.313 0.000 1.049 178 K CA 2.041 58.174 56.287 -0.256 0.000 0.927 178 K CB -0.159 32.249 32.500 -0.152 0.000 0.713 178 K HN 0.341 nan 8.250 nan 0.000 0.443 179 H N 0.382 119.289 119.070 -0.273 0.000 2.389 179 H HA -0.045 4.534 4.556 0.038 0.000 0.299 179 H C 1.942 177.163 175.328 -0.177 0.000 1.081 179 H CA 1.605 57.467 56.048 -0.311 0.000 1.345 179 H CB -0.129 29.183 29.762 -0.750 0.000 1.393 179 H HN 0.119 nan 8.280 nan 0.000 0.520 180 L N -0.324 120.865 121.223 -0.057 0.000 2.043 180 L HA -0.266 4.096 4.340 0.037 0.000 0.212 180 L C 2.162 179.095 176.870 0.105 0.000 1.075 180 L CA 1.703 56.561 54.840 0.030 0.000 0.752 180 L CB -0.484 41.636 42.059 0.103 0.000 0.891 180 L HN 0.543 nan 8.230 nan 0.000 0.432 181 H N -1.733 117.317 119.070 -0.035 0.000 2.357 181 H HA -0.108 4.471 4.556 0.038 0.000 0.301 181 H C 2.556 177.847 175.328 -0.061 0.000 1.082 181 H CA 0.880 56.910 56.048 -0.031 0.000 1.342 181 H CB 0.107 29.859 29.762 -0.017 0.000 1.389 181 H HN 0.238 nan 8.280 nan 0.000 0.511 182 S N 0.492 116.204 115.700 0.020 0.000 2.387 182 S HA -0.173 4.319 4.470 0.037 0.000 0.230 182 S C 2.128 176.707 174.600 -0.035 0.000 1.035 182 S CA 0.970 59.139 58.200 -0.052 0.000 1.014 182 S CB -0.157 62.943 63.200 -0.167 0.000 0.836 182 S HN 0.514 nan 8.310 nan 0.000 0.466 183 A N -0.142 122.657 122.820 -0.034 0.000 2.278 183 A HA 0.515 4.858 4.320 0.037 0.000 0.212 183 A C 1.442 178.996 177.584 -0.050 0.000 1.213 183 A CA 0.654 52.663 52.037 -0.047 0.000 0.840 183 A CB -0.689 18.266 19.000 -0.074 0.000 0.866 183 A HN 0.868 nan 8.150 nan 0.000 0.489 184 G N -0.733 108.056 108.800 -0.019 0.000 2.147 184 G HA2 -0.221 3.761 3.960 0.037 0.000 0.244 184 G HA3 -0.221 3.761 3.960 0.037 0.000 0.244 184 G C -0.052 174.840 174.900 -0.013 0.000 1.005 184 G CA 0.379 45.469 45.100 -0.017 0.000 0.713 184 G HN 0.499 nan 8.290 nan 0.000 0.515 185 I N 0.998 121.573 120.570 0.008 0.000 2.354 185 I HA 0.455 4.647 4.170 0.037 0.000 0.286 185 I C 0.357 176.578 176.117 0.173 0.000 1.007 185 I CA -0.888 60.425 61.300 0.022 0.000 1.167 185 I CB 1.313 39.252 38.000 -0.103 0.000 1.320 185 I HN -0.001 nan 8.210 nan 0.000 0.458 186 I N 5.743 126.398 120.570 0.142 0.000 2.328 186 I HA 0.180 4.373 4.170 0.037 0.000 0.287 186 I C 1.229 177.442 176.117 0.160 0.000 1.012 186 I CA -0.481 60.928 61.300 0.181 0.000 1.195 186 I CB 1.052 39.129 38.000 0.129 0.000 1.350 186 I HN 0.681 nan 8.210 nan 0.000 0.464 187 H N 7.073 126.224 119.070 0.135 0.000 2.261 187 H HA 0.004 4.582 4.556 0.037 0.000 0.301 187 H C 1.261 176.596 175.328 0.012 0.000 1.067 187 H CA 2.002 58.104 56.048 0.090 0.000 1.297 187 H CB 0.411 30.241 29.762 0.113 0.000 1.377 187 H HN 0.630 nan 8.280 nan 0.000 0.492 188 R N -0.978 119.690 120.500 0.280 0.000 3.785 188 R HA -0.174 4.188 4.340 0.037 0.000 0.476 188 R C -0.265 176.163 176.300 0.213 0.000 0.905 188 R CA 1.260 57.428 56.100 0.113 0.000 1.412 188 R CB -1.356 28.860 30.300 -0.139 0.000 2.077 188 R HN 0.363 nan 8.270 nan 0.000 0.504 189 D N 0.271 120.971 120.400 0.501 0.000 2.720 189 D HA 0.246 4.909 4.640 0.037 0.000 0.285 189 D C -0.539 175.918 176.300 0.262 0.000 1.359 189 D CA -0.123 54.080 54.000 0.339 0.000 0.818 189 D CB 0.396 41.333 40.800 0.227 0.000 1.108 189 D HN 0.128 nan 8.370 nan 0.000 0.474 190 L N 1.484 122.702 121.223 -0.009 0.000 2.380 190 L HA 0.357 4.719 4.340 0.037 0.000 0.273 190 L C 0.556 177.341 176.870 -0.141 0.000 1.138 190 L CA 0.154 54.847 54.840 -0.245 0.000 0.832 190 L CB 0.651 42.511 42.059 -0.331 0.000 1.124 190 L HN 0.002 nan 8.230 nan 0.000 0.454 191 K N 1.726 121.977 120.400 -0.248 0.000 2.555 191 K HA 0.453 4.796 4.320 0.037 0.000 0.279 191 K C -2.740 173.628 176.600 -0.386 0.000 0.986 191 K CA -1.719 54.249 56.287 -0.532 0.000 0.880 191 K CB 1.419 33.656 32.500 -0.438 0.000 1.474 191 K HN -0.074 nan 8.250 nan 0.000 0.433 192 P HA -0.202 nan 4.420 nan 0.000 0.219 192 P C 0.997 178.216 177.300 -0.135 0.000 1.146 192 P CA 1.570 64.537 63.100 -0.222 0.000 0.808 192 P CB 0.095 31.698 31.700 -0.162 0.000 0.779 193 S N -1.100 114.526 115.700 -0.124 0.000 2.562 193 S HA -0.036 4.457 4.470 0.037 0.000 0.221 193 S C 1.086 175.651 174.600 -0.058 0.000 0.975 193 S CA 0.480 58.643 58.200 -0.062 0.000 0.918 193 S CB -1.068 62.114 63.200 -0.029 0.000 0.772 193 S HN 0.208 nan 8.310 nan 0.000 0.531 194 N N 0.778 119.433 118.700 -0.075 0.000 2.416 194 N HA 0.350 5.112 4.740 0.037 0.000 0.267 194 N C -0.669 174.801 175.510 -0.066 0.000 1.294 194 N CA -0.539 52.480 53.050 -0.050 0.000 0.891 194 N CB -0.165 38.316 38.487 -0.010 0.000 1.238 194 N HN 0.438 nan 8.380 nan 0.000 0.508 195 I N 0.334 120.856 120.570 -0.081 0.000 2.533 195 I HA 0.492 4.684 4.170 0.037 0.000 0.290 195 I C -0.596 175.479 176.117 -0.070 0.000 1.056 195 I CA -1.424 59.826 61.300 -0.084 0.000 1.057 195 I CB 2.289 40.225 38.000 -0.107 0.000 1.240 195 I HN -0.060 nan 8.210 nan 0.000 0.423 196 V N 4.078 123.953 119.914 -0.065 0.000 3.001 196 V HA 0.905 5.048 4.120 0.037 0.000 0.314 196 V C -0.611 175.447 176.094 -0.060 0.000 1.099 196 V CA -0.788 61.479 62.300 -0.054 0.000 0.989 196 V CB 2.017 33.814 31.823 -0.044 0.000 1.040 196 V HN 0.563 nan 8.190 nan 0.000 0.434 197 V N -1.495 118.390 119.914 -0.048 0.000 2.808 197 V HA 0.997 5.139 4.120 0.037 0.000 0.308 197 V C -0.150 175.926 176.094 -0.029 0.000 1.099 197 V CA -0.217 62.054 62.300 -0.048 0.000 0.920 197 V CB 0.832 32.630 31.823 -0.043 0.000 1.014 197 V HN 1.539 nan 8.190 nan 0.000 0.425 198 K N 0.928 121.313 120.400 -0.025 0.000 2.102 198 K HA 0.652 4.994 4.320 0.037 0.000 0.244 198 K C 1.156 177.758 176.600 0.003 0.000 1.021 198 K CA 0.224 56.506 56.287 -0.008 0.000 0.913 198 K CB 0.899 33.395 32.500 -0.005 0.000 1.062 198 K HN 1.022 nan 8.250 nan 0.000 0.485 199 S N 0.506 116.211 115.700 0.009 0.000 2.440 199 S HA -0.121 4.371 4.470 0.037 0.000 0.238 199 S C 0.690 175.305 174.600 0.025 0.000 1.010 199 S CA 1.460 59.669 58.200 0.015 0.000 0.972 199 S CB -0.458 62.750 63.200 0.014 0.000 0.774 199 S HN 0.927 nan 8.310 nan 0.000 0.501 203 L N 1.469 122.576 121.223 -0.193 0.000 2.401 203 L HA 0.896 5.259 4.340 0.037 0.000 0.266 203 L C -1.564 175.222 176.870 -0.141 0.000 0.991 203 L CA -0.726 54.016 54.840 -0.164 0.000 0.818 203 L CB 1.701 43.635 42.059 -0.209 0.000 1.321 203 L HN 0.772 nan 8.230 nan 0.000 0.413 204 K N 6.011 126.350 120.400 -0.102 0.000 2.513 204 K HA 0.454 4.796 4.320 0.037 0.000 0.251 204 K C -1.197 175.366 176.600 -0.061 0.000 0.939 204 K CA -0.602 55.639 56.287 -0.076 0.000 0.793 204 K CB 2.652 35.112 32.500 -0.065 0.000 1.241 204 K HN 0.591 nan 8.250 nan 0.000 0.431 205 I N 3.990 124.538 120.570 -0.037 0.000 2.533 205 I HA -0.048 4.145 4.170 0.037 0.000 0.284 205 I C 1.761 177.858 176.117 -0.033 0.000 1.109 205 I CA -0.069 61.214 61.300 -0.027 0.000 1.412 205 I CB 0.445 38.452 38.000 0.012 0.000 1.396 205 I HN 0.492 nan 8.210 nan 0.000 0.543 206 L N 4.994 126.190 121.223 -0.045 0.000 2.056 206 L HA -0.108 4.254 4.340 0.037 0.000 0.207 206 L C 0.431 177.205 176.870 -0.159 0.000 1.078 206 L CA 1.268 56.058 54.840 -0.083 0.000 0.749 206 L CB -0.407 41.611 42.059 -0.069 0.000 0.901 206 L HN 0.801 nan 8.230 nan 0.000 0.433 207 D N -4.185 116.152 120.400 -0.105 0.000 2.752 207 D HA 0.191 4.854 4.640 0.037 0.000 0.313 207 D C -0.101 176.149 176.300 -0.082 0.000 1.225 207 D CA -0.663 53.170 54.000 -0.278 0.000 0.976 207 D CB 0.293 40.970 40.800 -0.206 0.000 1.443 207 D HN -0.249 nan 8.370 nan 0.000 0.515 208 F N 0.229 120.140 119.950 -0.065 0.000 2.727 208 F HA 0.500 5.049 4.527 0.037 0.000 0.302 208 F C 1.744 177.271 175.800 -0.454 0.000 1.097 208 F CA 0.470 58.395 58.000 -0.125 0.000 1.330 208 F CB -0.019 38.941 39.000 -0.066 0.000 1.084 208 F HN 0.821 nan 8.300 nan 0.000 0.578 209 G N 0.701 109.182 108.800 -0.530 0.000 2.539 209 G HA2 -0.264 3.718 3.960 0.037 0.000 0.256 209 G HA3 -0.264 3.718 3.960 0.037 0.000 0.256 209 G C -0.469 174.271 174.900 -0.266 0.000 1.233 209 G CA -0.702 43.965 45.100 -0.722 0.000 0.936 209 G HN 0.003 nan 8.290 nan 0.000 0.571 210 L N 1.375 122.475 121.223 -0.204 0.000 2.476 210 L HA 0.592 4.954 4.340 0.037 0.000 0.264 210 L C 1.583 178.418 176.870 -0.058 0.000 1.224 210 L CA 0.723 55.502 54.840 -0.103 0.000 0.821 210 L CB 0.281 42.281 42.059 -0.098 0.000 1.101 210 L HN 1.483 nan 8.230 nan 0.000 0.488 211 A N 3.248 126.054 122.820 -0.023 0.000 2.354 211 A HA 0.776 5.118 4.320 0.037 0.000 0.269 211 A C 0.105 177.720 177.584 0.052 0.000 1.109 211 A CA -0.228 51.820 52.037 0.019 0.000 0.800 211 A CB 0.417 19.431 19.000 0.023 0.000 1.045 211 A HN 0.676 nan 8.150 nan 0.000 0.489 226 T N 1.487 115.912 114.554 -0.215 0.000 3.182 226 T HA 0.630 5.002 4.350 0.037 0.000 0.274 226 T C 0.590 175.121 174.700 -0.282 0.000 0.997 226 T CA 0.735 62.569 62.100 -0.444 0.000 1.082 226 T CB -0.706 67.932 68.868 -0.384 0.000 1.005 226 T HN 1.714 nan 8.240 nan 0.000 0.688 227 R N 1.960 122.324 120.500 -0.226 0.000 2.767 227 R HA 0.421 4.783 4.340 0.037 0.000 0.377 227 R C 0.930 177.295 176.300 0.108 0.000 1.151 227 R CA -0.463 55.627 56.100 -0.016 0.000 1.046 227 R CB -1.418 28.894 30.300 0.019 0.000 1.404 227 R HN 0.917 nan 8.270 nan 0.000 0.580 228 Y N -0.934 119.389 120.300 0.037 0.000 2.315 228 Y HA -0.237 4.335 4.550 0.036 0.000 0.288 228 Y C 1.021 176.755 175.900 -0.275 0.000 1.154 228 Y CA 1.350 59.342 58.100 -0.179 0.000 1.229 228 Y CB 0.160 38.349 38.460 -0.451 0.000 0.980 228 Y HN 0.510 nan 8.280 nan 0.000 0.540 229 Y N -1.303 119.240 120.300 0.404 0.000 2.500 229 Y HA 0.216 4.789 4.550 0.038 0.000 0.246 229 Y C 0.604 176.757 175.900 0.421 0.000 1.146 229 Y CA -0.800 57.541 58.100 0.402 0.000 1.230 229 Y CB 0.297 38.915 38.460 0.264 0.000 1.214 229 Y HN -0.244 nan 8.280 nan 0.000 0.526 230 R N 1.483 122.210 120.500 0.379 0.000 2.490 230 R HA 0.515 4.878 4.340 0.037 0.000 0.280 230 R C 0.244 176.553 176.300 0.015 0.000 1.077 230 R CA -0.193 56.032 56.100 0.209 0.000 1.065 230 R CB 0.765 31.123 30.300 0.096 0.000 1.003 230 R HN 0.166 nan 8.270 nan 0.000 0.470 231 A N 4.339 127.076 122.820 -0.138 0.000 2.407 231 A HA 0.250 4.593 4.320 0.037 0.000 0.248 231 A C -1.407 175.868 177.584 -0.515 0.000 1.082 231 A CA -1.204 50.464 52.037 -0.614 0.000 0.785 231 A CB 0.130 19.002 19.000 -0.215 0.000 1.020 231 A HN 0.424 nan 8.150 nan 0.000 0.489 232 P HA -0.241 nan 4.420 nan 0.000 0.217 232 P C 1.230 178.479 177.300 -0.084 0.000 1.148 232 P CA 1.801 64.724 63.100 -0.295 0.000 0.834 232 P CB 0.157 31.686 31.700 -0.286 0.000 0.783 233 E N -0.708 119.463 120.200 -0.050 0.000 2.347 233 E HA -0.067 4.306 4.350 0.037 0.000 0.196 233 E C 1.568 178.163 176.600 -0.009 0.000 1.008 233 E CA 1.096 57.509 56.400 0.021 0.000 0.852 233 E CB -0.891 28.861 29.700 0.086 0.000 0.783 233 E HN 0.156 nan 8.360 nan 0.000 0.505 234 V N 1.541 121.426 119.914 -0.048 0.000 2.426 234 V HA -0.111 4.031 4.120 0.037 0.000 0.242 234 V C 2.558 178.620 176.094 -0.053 0.000 1.036 234 V CA 0.815 63.090 62.300 -0.042 0.000 1.044 234 V CB -0.494 31.290 31.823 -0.066 0.000 0.688 234 V HN 0.105 nan 8.190 nan 0.000 0.462 235 I N 0.543 121.071 120.570 -0.071 0.000 2.145 235 I HA -0.293 3.900 4.170 0.037 0.000 0.244 235 I C 2.077 178.134 176.117 -0.102 0.000 1.075 235 I CA 1.902 63.160 61.300 -0.070 0.000 1.332 235 I CB -0.390 37.574 38.000 -0.061 0.000 1.033 235 I HN 0.248 nan 8.210 nan 0.000 0.410 236 L N 0.511 121.651 121.223 -0.138 0.000 2.592 236 L HA 0.223 4.585 4.340 0.037 0.000 0.227 236 L C 1.416 178.211 176.870 -0.125 0.000 1.127 236 L CA 0.336 55.068 54.840 -0.179 0.000 0.884 236 L CB -0.713 41.192 42.059 -0.258 0.000 1.065 236 L HN 0.504 nan 8.230 nan 0.000 0.457 237 G N 2.447 111.202 108.800 -0.075 0.000 2.356 237 G HA2 -0.324 3.658 3.960 0.037 0.000 0.296 237 G HA3 -0.324 3.658 3.960 0.037 0.000 0.296 237 G C 0.614 175.486 174.900 -0.047 0.000 1.022 237 G CA 0.886 45.963 45.100 -0.038 0.000 0.961 237 G HN 0.653 nan 8.290 nan 0.000 0.510 238 M N -1.154 118.409 119.600 -0.062 0.000 2.655 238 M HA 0.578 5.080 4.480 0.037 0.000 0.311 238 M C 0.848 177.112 176.300 -0.060 0.000 1.229 238 M CA 0.271 55.513 55.300 -0.098 0.000 0.972 238 M CB 0.310 32.797 32.600 -0.189 0.000 1.366 238 M HN 1.730 nan 8.290 nan 0.000 0.500 239 G N 1.542 110.346 108.800 0.008 0.000 2.716 239 G HA2 -0.149 3.833 3.960 0.037 0.000 0.686 239 G HA3 -0.149 3.833 3.960 0.037 0.000 0.686 239 G C -1.201 173.733 174.900 0.057 0.000 1.337 239 G CA -0.335 44.759 45.100 -0.010 0.000 0.829 239 G HN 1.011 nan 8.290 nan 0.000 0.599 240 Y N -2.383 117.903 120.300 -0.024 0.000 2.597 240 Y HA 0.961 5.532 4.550 0.036 0.000 0.340 240 Y C -0.049 175.842 175.900 -0.015 0.000 1.097 240 Y CA -0.302 57.792 58.100 -0.009 0.000 1.037 240 Y CB 0.481 38.942 38.460 0.001 0.000 1.305 240 Y HN 1.429 nan 8.280 nan 0.000 0.463 241 K N 0.433 120.917 120.400 0.140 0.000 2.208 241 K HA 0.521 4.863 4.320 0.037 0.000 0.241 241 K C 0.531 177.204 176.600 0.123 0.000 1.087 241 K CA 0.032 56.353 56.287 0.056 0.000 0.883 241 K CB 0.069 32.577 32.500 0.014 0.000 1.360 241 K HN 0.788 nan 8.250 nan 0.000 0.496 242 E N 1.288 121.488 120.200 -0.001 0.000 2.153 242 E HA -0.187 4.186 4.350 0.037 0.000 0.194 242 E C 1.073 177.722 176.600 0.082 0.000 0.988 242 E CA 1.584 57.898 56.400 -0.143 0.000 0.811 242 E CB -0.109 29.441 29.700 -0.250 0.000 0.746 242 E HN 0.723 nan 8.360 nan 0.000 0.466 243 N N 1.744 120.527 118.700 0.138 0.000 2.567 243 N HA -0.082 4.680 4.740 0.037 0.000 0.195 243 N C 1.461 177.101 175.510 0.217 0.000 1.242 243 N CA 0.263 53.427 53.050 0.191 0.000 0.884 243 N CB -0.134 38.448 38.487 0.159 0.000 1.007 243 N HN 0.034 nan 8.380 nan 0.000 0.450 244 V N 0.378 120.418 119.914 0.211 0.000 2.626 244 V HA -0.165 3.978 4.120 0.037 0.000 0.252 244 V C 1.052 177.291 176.094 0.241 0.000 1.067 244 V CA 1.848 64.271 62.300 0.205 0.000 1.081 244 V CB -0.343 31.568 31.823 0.146 0.000 0.686 244 V HN 0.181 nan 8.190 nan 0.000 0.468 245 D N -0.307 120.244 120.400 0.252 0.000 2.317 245 D HA -0.005 4.657 4.640 0.037 0.000 0.211 245 D C 2.070 178.493 176.300 0.205 0.000 0.966 245 D CA 0.637 54.774 54.000 0.229 0.000 0.876 245 D CB 0.077 41.021 40.800 0.240 0.000 0.927 245 D HN 0.381 nan 8.370 nan 0.000 0.519 246 I N 0.471 121.176 120.570 0.225 0.000 2.252 246 I HA -0.214 3.979 4.170 0.037 0.000 0.245 246 I C 2.384 178.627 176.117 0.210 0.000 1.102 246 I CA 0.737 62.147 61.300 0.184 0.000 1.385 246 I CB -0.807 37.300 38.000 0.177 0.000 1.064 246 I HN 0.272 nan 8.210 nan 0.000 0.414 247 W N 2.309 123.682 121.300 0.122 0.000 2.338 247 W HA -0.237 4.445 4.660 0.037 0.000 0.304 247 W C 2.428 179.051 176.519 0.173 0.000 1.212 247 W CA 1.899 59.332 57.345 0.147 0.000 1.264 247 W CB -0.272 29.275 29.460 0.144 0.000 1.142 247 W HN 0.114 nan 8.180 nan 0.000 0.512 248 S N 0.621 116.538 115.700 0.361 0.000 2.406 248 S HA -0.147 4.346 4.470 0.037 0.000 0.228 248 S C 1.860 176.533 174.600 0.121 0.000 1.020 248 S CA 1.397 59.769 58.200 0.286 0.000 0.965 248 S CB -0.627 62.724 63.200 0.252 0.000 0.798 248 S HN 0.117 nan 8.310 nan 0.000 0.488 249 V N 2.047 122.002 119.914 0.067 0.000 2.358 249 V HA -0.120 4.022 4.120 0.037 0.000 0.246 249 V C 2.695 178.771 176.094 -0.029 0.000 1.047 249 V CA 1.878 64.186 62.300 0.012 0.000 1.035 249 V CB -1.603 30.226 31.823 0.010 0.000 0.658 249 V HN 0.570 nan 8.190 nan 0.000 0.452 250 G N -0.666 108.089 108.800 -0.074 0.000 2.476 250 G HA2 -0.311 3.672 3.960 0.037 0.000 0.218 250 G HA3 -0.311 3.672 3.960 0.037 0.000 0.218 250 G C 1.745 176.554 174.900 -0.153 0.000 1.164 250 G CA 1.520 46.528 45.100 -0.152 0.000 0.768 250 G HN 0.546 nan 8.290 nan 0.000 0.560 251 C N 0.277 119.484 119.300 -0.154 0.000 2.413 251 C HA 0.026 4.509 4.460 0.037 0.000 0.276 251 C C 2.833 177.876 174.990 0.089 0.000 1.248 251 C CA 0.526 59.533 59.018 -0.020 0.000 1.742 251 C CB -1.049 26.800 27.740 0.182 0.000 2.017 251 C HN 0.471 nan 8.230 nan 0.000 0.481 252 I N 0.543 121.176 120.570 0.106 0.000 2.315 252 I HA -0.239 3.953 4.170 0.037 0.000 0.248 252 I C 2.656 178.774 176.117 0.001 0.000 1.117 252 I CA 1.600 62.941 61.300 0.068 0.000 1.404 252 I CB -0.408 37.592 38.000 -0.000 0.000 1.071 252 I HN 0.406 nan 8.210 nan 0.000 0.419 253 M N 0.546 120.121 119.600 -0.040 0.000 2.200 253 M HA -0.068 4.434 4.480 0.037 0.000 0.265 253 M C 2.119 178.333 176.300 -0.142 0.000 1.066 253 M CA 2.107 57.360 55.300 -0.080 0.000 1.127 253 M CB -0.380 32.162 32.600 -0.097 0.000 1.379 253 M HN 0.193 nan 8.290 nan 0.000 0.420 254 G N -0.066 108.646 108.800 -0.146 0.000 2.422 254 G HA2 -0.226 3.756 3.960 0.037 0.000 0.218 254 G HA3 -0.226 3.756 3.960 0.037 0.000 0.218 254 G C 1.320 176.215 174.900 -0.009 0.000 1.140 254 G CA 0.858 45.887 45.100 -0.119 0.000 0.775 254 G HN 0.663 nan 8.290 nan 0.000 0.545 255 E N -0.223 119.958 120.200 -0.032 0.000 2.204 255 E HA -0.045 4.327 4.350 0.037 0.000 0.194 255 E C 2.432 178.981 176.600 -0.085 0.000 0.989 255 E CA 0.523 56.903 56.400 -0.034 0.000 0.824 255 E CB -0.153 29.574 29.700 0.045 0.000 0.756 255 E HN 0.452 nan 8.360 nan 0.000 0.477 256 M N -0.273 119.271 119.600 -0.094 0.000 2.296 256 M HA -0.119 4.383 4.480 0.037 0.000 0.265 256 M C 2.002 178.097 176.300 -0.343 0.000 1.064 256 M CA 0.745 55.969 55.300 -0.126 0.000 1.109 256 M CB 0.293 32.859 32.600 -0.057 0.000 1.396 256 M HN 0.067 nan 8.290 nan 0.000 0.430 257 V N -0.473 119.241 119.914 -0.333 0.000 2.446 257 V HA -0.101 4.041 4.120 0.037 0.000 0.244 257 V C 2.215 177.999 176.094 -0.517 0.000 1.039 257 V CA 1.435 63.464 62.300 -0.451 0.000 1.045 257 V CB -0.471 31.131 31.823 -0.368 0.000 0.681 257 V HN 0.394 nan 8.190 nan 0.000 0.459 258 R N -1.693 118.618 120.500 -0.315 0.000 2.223 258 R HA 0.066 4.429 4.340 0.037 0.000 0.198 258 R C 0.458 176.641 176.300 -0.195 0.000 0.984 258 R CA 0.188 56.154 56.100 -0.224 0.000 1.018 258 R CB 0.096 30.323 30.300 -0.123 0.000 0.945 258 R HN 0.565 nan 8.270 nan 0.000 0.479 259 H N -1.289 117.746 119.070 -0.060 0.000 2.776 259 H HA -0.183 4.396 4.556 0.038 0.000 0.300 259 H C -0.334 174.959 175.328 -0.058 0.000 1.161 259 H CA 1.556 57.573 56.048 -0.052 0.000 1.147 259 H CB -2.012 27.718 29.762 -0.053 0.000 1.366 259 H HN 0.317 nan 8.280 nan 0.000 0.397 260 K N 0.150 120.542 120.400 -0.012 0.000 2.557 260 K HA 0.582 4.924 4.320 0.037 0.000 0.257 260 K C 0.042 176.573 176.600 -0.114 0.000 0.933 260 K CA -0.303 55.947 56.287 -0.061 0.000 0.820 260 K CB 1.018 33.463 32.500 -0.092 0.000 1.330 260 K HN 0.165 nan 8.250 nan 0.000 0.432 261 I N 4.081 124.567 120.570 -0.141 0.000 2.828 261 I HA -0.126 4.067 4.170 0.037 0.000 0.292 261 I C 1.879 177.802 176.117 -0.323 0.000 1.206 261 I CA -0.017 61.145 61.300 -0.230 0.000 1.420 261 I CB 0.217 37.989 38.000 -0.380 0.000 1.368 261 I HN 0.705 nan 8.210 nan 0.000 0.556 262 L N 6.129 127.120 121.223 -0.387 0.000 1.989 262 L HA -0.162 4.201 4.340 0.037 0.000 0.211 262 L C 0.571 176.993 176.870 -0.746 0.000 1.071 262 L CA 1.881 56.328 54.840 -0.656 0.000 0.749 262 L CB -0.304 41.187 42.059 -0.947 0.000 0.890 262 L HN 0.488 nan 8.230 nan 0.000 0.431 263 F N 0.283 120.114 119.950 -0.198 0.000 2.366 263 F HA 0.304 4.855 4.527 0.040 0.000 0.357 263 F C -2.123 173.546 175.800 -0.218 0.000 1.107 263 F CA -2.841 55.074 58.000 -0.141 0.000 1.208 263 F CB 0.177 39.176 39.000 -0.002 0.000 1.464 263 F HN -0.077 nan 8.300 nan 0.000 0.501 264 P HA 0.234 nan 4.420 nan 0.000 0.234 264 P C 0.459 177.721 177.300 -0.064 0.000 1.799 264 P CA 0.022 62.876 63.100 -0.410 0.000 1.118 264 P CB 0.839 32.306 31.700 -0.389 0.000 1.827 265 G N 1.423 110.332 108.800 0.181 0.000 2.539 265 G HA2 0.405 4.387 3.960 0.037 0.000 0.258 265 G HA3 0.405 4.387 3.960 0.037 0.000 0.258 265 G C 0.919 175.959 174.900 0.234 0.000 1.202 265 G CA -0.530 44.692 45.100 0.203 0.000 0.851 265 G HN 0.410 nan 8.290 nan 0.000 0.556 266 R N -1.184 119.397 120.500 0.134 0.000 2.472 266 R HA 0.597 4.959 4.340 0.037 0.000 0.279 266 R C 0.636 176.985 176.300 0.081 0.000 0.953 266 R CA 1.401 57.566 56.100 0.109 0.000 1.088 266 R CB -1.048 29.294 30.300 0.071 0.000 1.197 266 R HN 1.382 nan 8.270 nan 0.000 0.536 267 D N -5.230 115.219 120.400 0.082 0.000 2.755 267 D HA 0.412 5.075 4.640 0.037 0.000 0.277 267 D C 0.842 177.182 176.300 0.066 0.000 1.261 267 D CA 0.016 54.051 54.000 0.058 0.000 0.759 267 D CB -0.423 40.407 40.800 0.050 0.000 1.279 267 D HN 0.623 nan 8.370 nan 0.000 0.420 268 Y N -1.228 119.102 120.300 0.048 0.000 2.165 268 Y HA 0.216 4.788 4.550 0.037 0.000 0.286 268 Y C 3.360 179.309 175.900 0.082 0.000 1.155 268 Y CA 4.251 62.381 58.100 0.051 0.000 1.164 268 Y CB -1.336 37.138 38.460 0.024 0.000 0.978 268 Y HN 1.413 nan 8.280 nan 0.000 0.513 269 I N 0.266 120.883 120.570 0.078 0.000 2.133 269 I HA -0.221 3.971 4.170 0.037 0.000 0.238 269 I C 2.138 178.333 176.117 0.131 0.000 1.074 269 I CA 2.377 63.742 61.300 0.108 0.000 1.342 269 I CB -1.456 36.593 38.000 0.081 0.000 1.053 269 I HN 0.526 nan 8.210 nan 0.000 0.404 270 D N -0.823 119.631 120.400 0.090 0.000 2.265 270 D HA -0.270 4.393 4.640 0.037 0.000 0.208 270 D C 2.200 178.542 176.300 0.071 0.000 0.977 270 D CA 1.840 55.879 54.000 0.066 0.000 0.871 270 D CB 0.135 40.970 40.800 0.058 0.000 0.925 270 D HN 0.719 nan 8.370 nan 0.000 0.485 271 Q N 0.002 119.869 119.800 0.112 0.000 2.119 271 Q HA -0.138 4.224 4.340 0.037 0.000 0.201 271 Q C 1.961 178.019 176.000 0.096 0.000 0.972 271 Q CA 1.280 57.159 55.803 0.127 0.000 0.847 271 Q CB -0.701 28.125 28.738 0.148 0.000 0.903 271 Q HN 0.511 nan 8.270 nan 0.000 0.433 272 W N 0.580 121.851 121.300 -0.049 0.000 2.418 272 W HA -0.060 4.616 4.660 0.026 0.000 0.292 272 W C 0.972 177.423 176.519 -0.114 0.000 1.213 272 W CA 1.340 58.632 57.345 -0.087 0.000 1.283 272 W CB -0.167 29.258 29.460 -0.058 0.000 1.119 272 W HN 0.301 nan 8.180 nan 0.000 0.542 273 N N 0.710 119.268 118.700 -0.238 0.000 2.188 273 N HA -0.161 4.601 4.740 0.037 0.000 0.184 273 N C 2.015 177.271 175.510 -0.423 0.000 1.018 273 N CA 1.874 54.680 53.050 -0.406 0.000 0.858 273 N CB -0.313 38.053 38.487 -0.200 0.000 0.989 273 N HN 0.099 nan 8.380 nan 0.000 0.426 274 K N 1.036 121.301 120.400 -0.225 0.000 2.288 274 K HA 0.052 4.395 4.320 0.037 0.000 0.201 274 K C 1.933 178.496 176.600 -0.061 0.000 1.048 274 K CA 0.662 56.886 56.287 -0.106 0.000 0.956 274 K CB -0.670 31.845 32.500 0.025 0.000 0.746 274 K HN 0.002 nan 8.250 nan 0.000 0.461 275 V N 1.276 121.007 119.914 -0.305 0.000 2.426 275 V HA -0.084 4.058 4.120 0.037 0.000 0.242 275 V C 2.507 178.301 176.094 -0.500 0.000 1.036 275 V CA 1.405 63.398 62.300 -0.512 0.000 1.044 275 V CB -0.194 31.180 31.823 -0.750 0.000 0.688 275 V HN 0.682 nan 8.190 nan 0.000 0.462 276 I N 0.119 120.209 120.570 -0.801 0.000 2.202 276 I HA -0.072 4.121 4.170 0.037 0.000 0.242 276 I C 2.605 178.421 176.117 -0.502 0.000 1.091 276 I CA 1.917 62.796 61.300 -0.701 0.000 1.368 276 I CB -1.305 36.189 38.000 -0.843 0.000 1.058 276 I HN 0.314 nan 8.210 nan 0.000 0.410 277 E N 1.716 121.528 120.200 -0.648 0.000 2.169 277 E HA -0.329 4.044 4.350 0.037 0.000 0.202 277 E C 2.055 178.537 176.600 -0.197 0.000 1.016 277 E CA 2.413 58.536 56.400 -0.462 0.000 0.817 277 E CB -1.071 28.392 29.700 -0.395 0.000 0.736 277 E HN 0.849 nan 8.360 nan 0.000 0.462 278 Q N -1.214 118.492 119.800 -0.158 0.000 2.123 278 Q HA 0.250 4.612 4.340 0.037 0.000 0.196 278 Q C 2.430 178.354 176.000 -0.128 0.000 0.958 278 Q CA 1.066 56.798 55.803 -0.117 0.000 0.841 278 Q CB 0.330 29.042 28.738 -0.043 0.000 0.915 278 Q HN 0.538 nan 8.270 nan 0.000 0.455 279 L N -0.664 120.510 121.223 -0.081 0.000 2.590 279 L HA 0.291 4.653 4.340 0.037 0.000 0.227 279 L C 0.635 177.492 176.870 -0.022 0.000 1.099 279 L CA 0.124 54.940 54.840 -0.041 0.000 0.872 279 L CB 0.368 42.468 42.059 0.069 0.000 1.088 279 L HN 0.238 nan 8.230 nan 0.000 0.479 280 G N 0.276 109.044 108.800 -0.053 0.000 2.690 280 G HA2 -0.192 3.790 3.960 0.037 0.000 0.686 280 G HA3 -0.192 3.790 3.960 0.037 0.000 0.686 280 G C -0.245 174.637 174.900 -0.030 0.000 1.277 280 G CA -0.808 44.292 45.100 0.000 0.000 0.799 280 G HN -0.086 nan 8.290 nan 0.000 0.613 281 T N 3.575 118.155 114.554 0.043 0.000 2.946 281 T HA 0.405 4.778 4.350 0.037 0.000 0.312 281 T C -1.261 173.472 174.700 0.055 0.000 1.066 281 T CA 0.629 62.768 62.100 0.064 0.000 1.138 281 T CB 0.460 69.413 68.868 0.141 0.000 1.014 281 T HN 0.621 nan 8.240 nan 0.000 0.544 282 P HA 0.296 nan 4.420 nan 0.000 0.274 282 P C -0.288 177.096 177.300 0.139 0.000 1.246 282 P CA -0.707 62.421 63.100 0.046 0.000 0.795 282 P CB 0.408 32.051 31.700 -0.095 0.000 1.006 283 C N 2.474 121.857 119.300 0.139 0.000 2.657 283 C HA 0.108 4.590 4.460 0.037 0.000 0.404 283 C C -0.568 174.535 174.990 0.187 0.000 1.291 283 C CA -0.658 58.448 59.018 0.146 0.000 2.218 283 C CB -0.367 27.449 27.740 0.126 0.000 2.687 283 C HN 0.601 nan 8.230 nan 0.000 0.634 284 P HA -0.164 nan 4.420 nan 0.000 0.218 284 P C 1.476 178.838 177.300 0.103 0.000 1.154 284 P CA 2.789 65.954 63.100 0.108 0.000 0.872 284 P CB 0.043 31.788 31.700 0.074 0.000 0.790 285 E N -1.138 119.129 120.200 0.111 0.000 2.150 285 E HA -0.198 4.174 4.350 0.037 0.000 0.193 285 E C 1.761 178.424 176.600 0.105 0.000 0.985 285 E CA 1.084 57.537 56.400 0.089 0.000 0.814 285 E CB -1.654 28.099 29.700 0.089 0.000 0.752 285 E HN 0.292 nan 8.360 nan 0.000 0.466 286 F N 0.033 120.006 119.950 0.038 0.000 2.113 286 F HA -0.009 4.531 4.527 0.020 0.000 0.297 286 F C 2.355 178.164 175.800 0.016 0.000 1.103 286 F CA 2.104 60.125 58.000 0.035 0.000 1.248 286 F CB -0.224 38.816 39.000 0.066 0.000 0.999 286 F HN 0.176 nan 8.300 nan 0.000 0.475 287 M N 1.603 121.265 119.600 0.105 0.000 2.082 287 M HA -0.170 4.332 4.480 0.037 0.000 0.258 287 M C 2.348 178.579 176.300 -0.116 0.000 1.071 287 M CA 2.884 58.179 55.300 -0.008 0.000 1.103 287 M CB -1.006 31.653 32.600 0.099 0.000 1.307 287 M HN 0.097 nan 8.290 nan 0.000 0.409 288 K N 0.375 120.738 120.400 -0.062 0.000 2.589 288 K HA -0.032 4.311 4.320 0.037 0.000 0.195 288 K C 1.671 178.204 176.600 -0.111 0.000 1.042 288 K CA 1.889 58.136 56.287 -0.067 0.000 0.940 288 K CB -1.910 30.571 32.500 -0.032 0.000 0.776 288 K HN 0.640 nan 8.250 nan 0.000 0.487 289 K N 0.058 120.343 120.400 -0.191 0.000 2.413 289 K HA 0.484 4.826 4.320 0.037 0.000 0.204 289 K C 0.435 176.889 176.600 -0.243 0.000 1.041 289 K CA -0.036 56.127 56.287 -0.208 0.000 1.082 289 K CB -0.189 32.169 32.500 -0.237 0.000 0.871 289 K HN 0.432 nan 8.250 nan 0.000 0.535 290 L N 2.471 123.545 121.223 -0.248 0.000 2.305 290 L HA 0.427 4.790 4.340 0.037 0.000 0.281 290 L C 1.144 177.925 176.870 -0.148 0.000 1.085 290 L CA -0.869 53.834 54.840 -0.228 0.000 0.813 290 L CB 1.136 43.052 42.059 -0.238 0.000 1.157 290 L HN 0.541 nan 8.230 nan 0.000 0.436 291 Q N 4.412 124.134 119.800 -0.131 0.000 2.315 291 Q HA 0.084 4.447 4.340 0.037 0.000 0.289 291 Q C -1.930 174.019 176.000 -0.084 0.000 1.044 291 Q CA -0.781 54.965 55.803 -0.095 0.000 0.920 291 Q CB -0.766 27.922 28.738 -0.084 0.000 1.214 291 Q HN 0.527 nan 8.270 nan 0.000 0.392 292 P HA -0.205 nan 4.420 nan 0.000 0.216 292 P C 1.337 178.606 177.300 -0.051 0.000 1.154 292 P CA 2.014 65.082 63.100 -0.054 0.000 0.865 292 P CB 0.264 31.939 31.700 -0.042 0.000 0.789 293 T N -1.113 113.411 114.554 -0.051 0.000 2.674 293 T HA -0.155 4.218 4.350 0.037 0.000 0.265 293 T C 2.033 176.697 174.700 -0.060 0.000 1.039 293 T CA 1.880 63.952 62.100 -0.047 0.000 1.150 293 T CB -1.288 67.555 68.868 -0.042 0.000 0.864 293 T HN -0.026 nan 8.240 nan 0.000 0.427 294 V N 1.790 121.655 119.914 -0.082 0.000 2.515 294 V HA -0.033 4.110 4.120 0.037 0.000 0.250 294 V C 2.736 178.757 176.094 -0.121 0.000 1.058 294 V CA 2.659 64.890 62.300 -0.115 0.000 1.064 294 V CB -1.457 30.277 31.823 -0.148 0.000 0.675 294 V HN 0.494 nan 8.190 nan 0.000 0.461 295 R N 0.520 120.959 120.500 -0.102 0.000 2.103 295 R HA -0.256 4.106 4.340 0.037 0.000 0.242 295 R C 2.206 178.481 176.300 -0.042 0.000 1.142 295 R CA 2.967 59.019 56.100 -0.080 0.000 0.960 295 R CB -2.395 27.863 30.300 -0.069 0.000 0.858 295 R HN 1.036 nan 8.270 nan 0.000 0.439 296 N N -1.020 117.660 118.700 -0.033 0.000 2.142 296 N HA -0.091 4.671 4.740 0.037 0.000 0.186 296 N C 2.445 177.957 175.510 0.003 0.000 1.023 296 N CA 2.357 55.401 53.050 -0.010 0.000 0.852 296 N CB -1.172 37.309 38.487 -0.009 0.000 0.998 296 N HN 0.952 nan 8.380 nan 0.000 0.424 297 Y N -0.208 120.083 120.300 -0.015 0.000 2.224 297 Y HA 0.264 4.837 4.550 0.037 0.000 0.289 297 Y C 3.177 179.100 175.900 0.038 0.000 1.146 297 Y CA 2.251 60.352 58.100 0.002 0.000 1.182 297 Y CB -1.084 37.356 38.460 -0.033 0.000 0.983 297 Y HN 0.581 nan 8.280 nan 0.000 0.524 298 V N -0.030 119.889 119.914 0.008 0.000 2.331 298 V HA -0.155 3.987 4.120 0.037 0.000 0.242 298 V C 1.922 178.119 176.094 0.171 0.000 1.034 298 V CA 2.043 64.409 62.300 0.108 0.000 1.027 298 V CB -0.784 31.044 31.823 0.009 0.000 0.667 298 V HN 0.489 nan 8.190 nan 0.000 0.457 299 E N 1.335 121.597 120.200 0.104 0.000 2.110 299 E HA -0.183 4.189 4.350 0.037 0.000 0.193 299 E C 2.035 178.691 176.600 0.093 0.000 0.988 299 E CA 1.431 57.892 56.400 0.101 0.000 0.804 299 E CB -0.277 29.460 29.700 0.061 0.000 0.745 299 E HN 0.836 nan 8.360 nan 0.000 0.458 300 N N 1.336 120.084 118.700 0.079 0.000 2.412 300 N HA -0.006 4.756 4.740 0.037 0.000 0.184 300 N C 1.148 176.706 175.510 0.080 0.000 1.101 300 N CA 0.044 53.133 53.050 0.065 0.000 0.881 300 N CB -0.089 38.426 38.487 0.046 0.000 0.969 300 N HN -0.040 nan 8.380 nan 0.000 0.459 301 R N 0.702 121.275 120.500 0.122 0.000 2.822 301 R HA 0.250 4.613 4.340 0.037 0.000 0.277 301 R C -1.902 174.463 176.300 0.108 0.000 1.102 301 R CA -0.943 55.246 56.100 0.149 0.000 1.207 301 R CB 0.178 30.624 30.300 0.244 0.000 1.139 301 R HN 0.176 nan 8.270 nan 0.000 0.557 302 P HA 0.097 nan 4.420 nan 0.000 0.270 302 P C -1.246 176.010 177.300 -0.072 0.000 1.223 302 P CA 0.232 63.291 63.100 -0.069 0.000 0.785 302 P CB 0.320 31.873 31.700 -0.245 0.000 0.923 303 K N 1.727 122.047 120.400 -0.132 0.000 2.258 303 K HA 0.300 4.643 4.320 0.037 0.000 0.284 303 K C -0.651 175.807 176.600 -0.237 0.000 1.051 303 K CA -0.217 56.026 56.287 -0.072 0.000 0.923 303 K CB -0.289 32.196 32.500 -0.025 0.000 1.046 303 K HN 0.438 nan 8.250 nan 0.000 0.474 304 Y N 0.485 120.775 120.300 -0.017 0.000 2.387 304 Y HA 0.457 5.027 4.550 0.034 0.000 0.336 304 Y C 1.378 177.256 175.900 -0.036 0.000 1.067 304 Y CA -0.259 57.817 58.100 -0.040 0.000 1.114 304 Y CB 2.482 40.895 38.460 -0.078 0.000 1.208 304 Y HN 0.661 nan 8.280 nan 0.000 0.458 305 A N 2.246 125.129 122.820 0.105 0.000 2.044 305 A HA 0.477 4.819 4.320 0.037 0.000 0.213 305 A C 1.358 178.968 177.584 0.042 0.000 1.169 305 A CA 0.859 52.927 52.037 0.052 0.000 0.724 305 A CB -0.815 18.198 19.000 0.022 0.000 0.840 305 A HN 1.270 nan 8.150 nan 0.000 0.463 306 G N -1.529 107.297 108.800 0.042 0.000 2.632 306 G HA2 -0.081 3.901 3.960 0.037 0.000 0.224 306 G HA3 -0.081 3.901 3.960 0.037 0.000 0.224 306 G C -0.580 174.290 174.900 -0.050 0.000 1.341 306 G CA -0.148 44.940 45.100 -0.020 0.000 0.880 306 G HN 0.809 nan 8.290 nan 0.000 0.566 307 L N 0.471 121.627 121.223 -0.113 0.000 2.388 307 L HA 0.620 4.982 4.340 0.037 0.000 0.264 307 L C 1.185 177.967 176.870 -0.146 0.000 0.998 307 L CA -0.511 54.251 54.840 -0.130 0.000 0.817 307 L CB 2.454 44.401 42.059 -0.186 0.000 1.338 307 L HN 1.116 nan 8.230 nan 0.000 0.414 308 T N -2.269 112.249 114.554 -0.059 0.000 2.855 308 T HA 0.096 4.469 4.350 0.037 0.000 0.314 308 T C 0.984 175.673 174.700 -0.019 0.000 1.077 308 T CA 0.040 62.160 62.100 0.034 0.000 1.095 308 T CB 0.367 69.278 68.868 0.072 0.000 0.987 308 T HN 0.319 nan 8.240 nan 0.000 0.546 309 F N 1.576 121.572 119.950 0.077 0.000 2.216 309 F HA 0.106 4.653 4.527 0.034 0.000 0.300 309 F C -0.512 175.398 175.800 0.184 0.000 1.085 309 F CA 0.517 58.612 58.000 0.159 0.000 1.326 309 F CB -1.508 37.592 39.000 0.166 0.000 1.027 309 F HN 0.482 nan 8.300 nan 0.000 0.497 310 P HA -0.186 nan 4.420 nan 0.000 0.215 310 P C 1.675 179.029 177.300 0.090 0.000 1.157 310 P CA 2.625 65.827 63.100 0.170 0.000 0.868 310 P CB -0.183 31.585 31.700 0.113 0.000 0.788 311 K N -0.308 120.101 120.400 0.015 0.000 2.365 311 K HA -0.009 4.333 4.320 0.037 0.000 0.199 311 K C 1.978 178.471 176.600 -0.179 0.000 1.045 311 K CA 1.005 57.256 56.287 -0.061 0.000 0.962 311 K CB -1.525 30.938 32.500 -0.061 0.000 0.759 311 K HN 0.139 nan 8.250 nan 0.000 0.469 312 L N -1.528 119.528 121.223 -0.279 0.000 2.209 312 L HA 0.243 4.605 4.340 0.037 0.000 0.207 312 L C -0.000 176.259 176.870 -1.018 0.000 1.094 312 L CA 0.513 54.948 54.840 -0.676 0.000 0.790 312 L CB 0.288 41.820 42.059 -0.878 0.000 0.932 312 L HN 0.361 nan 8.230 nan 0.000 0.447 313 F N -0.752 119.185 119.950 -0.021 0.000 2.710 313 F HA 0.370 4.919 4.527 0.036 0.000 0.345 313 F C -2.370 173.519 175.800 0.148 0.000 1.362 313 F CA -2.299 55.726 58.000 0.041 0.000 1.175 313 F CB 0.100 39.183 39.000 0.139 0.000 1.561 313 F HN -0.257 nan 8.300 nan 0.000 0.593 314 P HA -0.016 nan 4.420 nan 0.000 0.270 314 P C 0.780 178.257 177.300 0.296 0.000 1.221 314 P CA 0.238 63.437 63.100 0.165 0.000 0.788 314 P CB 0.964 32.700 31.700 0.060 0.000 0.904 315 D N 0.270 120.822 120.400 0.254 0.000 2.172 315 D HA -0.159 4.504 4.640 0.037 0.000 0.196 315 D C 1.564 178.012 176.300 0.248 0.000 0.999 315 D CA 1.930 56.093 54.000 0.272 0.000 0.856 315 D CB -0.551 40.336 40.800 0.144 0.000 0.934 315 D HN 0.413 nan 8.370 nan 0.000 0.453 316 S N 0.094 115.877 115.700 0.140 0.000 2.507 316 S HA -0.024 4.468 4.470 0.037 0.000 0.235 316 S C 2.092 176.713 174.600 0.036 0.000 0.988 316 S CA 0.270 58.518 58.200 0.079 0.000 0.944 316 S CB -0.250 62.975 63.200 0.042 0.000 0.762 316 S HN 0.278 nan 8.310 nan 0.000 0.526 317 L N -0.792 120.421 121.223 -0.016 0.000 2.446 317 L HA 0.346 4.708 4.340 0.037 0.000 0.219 317 L C -0.150 176.510 176.870 -0.350 0.000 1.116 317 L CA 0.270 54.975 54.840 -0.224 0.000 0.844 317 L CB -0.056 41.761 42.059 -0.404 0.000 0.970 317 L HN 0.240 nan 8.230 nan 0.000 0.457 318 F N -0.496 119.486 119.950 0.053 0.000 2.507 318 F HA 0.474 5.023 4.527 0.037 0.000 0.327 318 F C -1.647 174.206 175.800 0.088 0.000 1.068 318 F CA -2.677 55.365 58.000 0.069 0.000 0.965 318 F CB 0.065 39.142 39.000 0.128 0.000 1.192 318 F HN -0.313 nan 8.300 nan 0.000 0.476 319 P HA 0.282 nan 4.420 nan 0.000 0.275 319 P C -0.689 176.748 177.300 0.229 0.000 1.262 319 P CA 0.309 63.550 63.100 0.235 0.000 0.834 319 P CB 0.394 32.258 31.700 0.274 0.000 1.098 320 A N -1.964 120.958 122.820 0.170 0.000 4.047 320 A HA 0.491 4.833 4.320 0.037 0.000 0.273 320 A C -0.006 177.637 177.584 0.099 0.000 1.016 320 A CA 0.387 52.502 52.037 0.130 0.000 0.565 320 A CB -0.775 18.296 19.000 0.117 0.000 1.701 320 A HN 0.661 nan 8.150 nan 0.000 0.814 321 D N -1.522 118.923 120.400 0.075 0.000 2.733 321 D HA 0.274 4.936 4.640 0.037 0.000 0.232 321 D C 0.542 176.878 176.300 0.059 0.000 1.161 321 D CA 2.453 56.488 54.000 0.059 0.000 0.653 321 D CB -1.787 39.045 40.800 0.053 0.000 1.052 321 D HN 2.323 nan 8.370 nan 0.000 0.424 322 S N -2.617 113.123 115.700 0.067 0.000 2.625 322 S HA 0.605 5.098 4.470 0.037 0.000 0.271 322 S C 0.325 174.961 174.600 0.060 0.000 1.161 322 S CA 0.393 58.635 58.200 0.070 0.000 0.820 322 S CB 1.856 65.119 63.200 0.105 0.000 1.137 322 S HN 0.238 nan 8.310 nan 0.000 0.470 323 E N 0.056 120.293 120.200 0.062 0.000 2.307 323 E HA -0.015 4.357 4.350 0.037 0.000 0.195 323 E C 1.402 178.025 176.600 0.039 0.000 0.975 323 E CA -0.009 56.413 56.400 0.037 0.000 0.878 323 E CB -0.296 29.419 29.700 0.024 0.000 0.845 323 E HN 0.735 nan 8.360 nan 0.000 0.488 324 H N 2.131 121.187 119.070 -0.023 0.000 2.265 324 H HA -0.143 4.436 4.556 0.038 0.000 0.295 324 H C 1.669 176.963 175.328 -0.056 0.000 1.084 324 H CA 1.780 57.805 56.048 -0.037 0.000 1.261 324 H CB 0.286 30.037 29.762 -0.019 0.000 1.360 324 H HN 0.068 nan 8.280 nan 0.000 0.487 325 N N 0.533 119.259 118.700 0.044 0.000 2.104 325 N HA -0.148 4.615 4.740 0.037 0.000 0.190 325 N C 2.321 177.781 175.510 -0.082 0.000 1.024 325 N CA 1.971 55.025 53.050 0.005 0.000 0.853 325 N CB -0.483 38.101 38.487 0.161 0.000 1.008 325 N HN 0.528 nan 8.380 nan 0.000 0.424 326 K N 1.607 121.977 120.400 -0.050 0.000 2.009 326 K HA -0.082 4.261 4.320 0.037 0.000 0.210 326 K C 2.148 178.664 176.600 -0.141 0.000 1.049 326 K CA 1.496 57.738 56.287 -0.074 0.000 0.929 326 K CB -1.316 31.166 32.500 -0.031 0.000 0.714 326 K HN 0.154 nan 8.250 nan 0.000 0.440 327 L N 0.638 121.774 121.223 -0.145 0.000 1.990 327 L HA -0.208 4.154 4.340 0.037 0.000 0.213 327 L C 2.247 178.975 176.870 -0.238 0.000 1.072 327 L CA 2.295 57.036 54.840 -0.165 0.000 0.755 327 L CB -0.405 41.565 42.059 -0.148 0.000 0.889 327 L HN 0.284 nan 8.230 nan 0.000 0.432 328 K N 0.309 120.479 120.400 -0.383 0.000 2.020 328 K HA -0.114 4.228 4.320 0.037 0.000 0.212 328 K C 2.207 178.530 176.600 -0.462 0.000 1.050 328 K CA 1.698 57.689 56.287 -0.494 0.000 0.929 328 K CB -1.381 30.478 32.500 -1.068 0.000 0.714 328 K HN 0.515 nan 8.250 nan 0.000 0.443 329 A N 1.044 123.558 122.820 -0.510 0.000 1.903 329 A HA -0.249 4.093 4.320 0.037 0.000 0.219 329 A C 2.513 179.748 177.584 -0.582 0.000 1.191 329 A CA 2.603 54.164 52.037 -0.792 0.000 0.638 329 A CB -0.990 17.573 19.000 -0.728 0.000 0.823 329 A HN 0.308 nan 8.150 nan 0.000 0.451 330 S N -0.589 114.913 115.700 -0.330 0.000 2.359 330 S HA -0.277 4.215 4.470 0.037 0.000 0.222 330 S C 2.167 176.658 174.600 -0.181 0.000 1.038 330 S CA 1.858 59.936 58.200 -0.203 0.000 1.051 330 S CB -0.442 62.682 63.200 -0.127 0.000 0.944 330 S HN 0.716 nan 8.310 nan 0.000 0.433 331 Q N 0.633 120.347 119.800 -0.145 0.000 2.045 331 Q HA -0.166 4.196 4.340 0.037 0.000 0.206 331 Q C 2.525 178.367 176.000 -0.262 0.000 0.991 331 Q CA 1.550 57.340 55.803 -0.022 0.000 0.851 331 Q CB -0.474 28.371 28.738 0.178 0.000 0.911 331 Q HN 0.597 nan 8.270 nan 0.000 0.418 332 A N 1.497 123.942 122.820 -0.625 0.000 1.884 332 A HA -0.265 4.077 4.320 0.037 0.000 0.219 332 A C 2.035 179.346 177.584 -0.454 0.000 1.197 332 A CA 1.816 53.373 52.037 -0.801 0.000 0.637 332 A CB -0.605 18.064 19.000 -0.552 0.000 0.827 332 A HN 0.245 nan 8.150 nan 0.000 0.450 333 R N -1.060 119.251 120.500 -0.316 0.000 2.189 333 R HA -0.115 4.247 4.340 0.037 0.000 0.223 333 R C 1.790 177.968 176.300 -0.204 0.000 1.092 333 R CA 1.385 57.383 56.100 -0.171 0.000 0.989 333 R CB -0.285 29.997 30.300 -0.031 0.000 0.876 333 R HN 0.768 nan 8.270 nan 0.000 0.457 334 D N 0.389 120.672 120.400 -0.196 0.000 2.162 334 D HA -0.120 4.543 4.640 0.037 0.000 0.205 334 D C 1.812 177.968 176.300 -0.240 0.000 0.964 334 D CA 0.391 54.302 54.000 -0.147 0.000 0.847 334 D CB 0.133 40.940 40.800 0.012 0.000 0.988 334 D HN -0.010 nan 8.370 nan 0.000 0.480 335 L N 0.399 121.381 121.223 -0.403 0.000 2.012 335 L HA -0.054 4.309 4.340 0.037 0.000 0.210 335 L C 2.216 178.855 176.870 -0.385 0.000 1.073 335 L CA 1.482 55.980 54.840 -0.570 0.000 0.748 335 L CB -0.673 40.922 42.059 -0.773 0.000 0.891 335 L HN 0.191 nan 8.230 nan 0.000 0.431 336 L N -0.687 120.309 121.223 -0.378 0.000 2.021 336 L HA -0.301 4.061 4.340 0.037 0.000 0.215 336 L C 2.697 179.310 176.870 -0.429 0.000 1.074 336 L CA 1.913 56.566 54.840 -0.311 0.000 0.760 336 L CB -0.775 41.094 42.059 -0.317 0.000 0.889 336 L HN 0.579 nan 8.230 nan 0.000 0.433 337 S N -1.025 114.152 115.700 -0.872 0.000 2.453 337 S HA -0.144 4.348 4.470 0.037 0.000 0.231 337 S C 1.831 176.061 174.600 -0.616 0.000 1.005 337 S CA 0.756 58.038 58.200 -1.530 0.000 0.949 337 S CB -0.135 62.200 63.200 -1.442 0.000 0.774 337 S HN 0.400 nan 8.310 nan 0.000 0.510 338 K N 0.205 120.394 120.400 -0.353 0.000 2.262 338 K HA 0.308 4.650 4.320 0.037 0.000 0.200 338 K C 2.026 178.585 176.600 -0.068 0.000 1.049 338 K CA 0.773 56.969 56.287 -0.152 0.000 0.979 338 K CB -0.100 32.341 32.500 -0.099 0.000 0.773 338 K HN 0.424 nan 8.250 nan 0.000 0.474 339 M N 0.319 119.862 119.600 -0.094 0.000 2.394 339 M HA 0.050 4.553 4.480 0.037 0.000 0.266 339 M C 0.635 176.952 176.300 0.028 0.000 1.098 339 M CA 0.842 56.132 55.300 -0.017 0.000 1.149 339 M CB 0.263 32.825 32.600 -0.062 0.000 1.369 339 M HN -0.016 nan 8.290 nan 0.000 0.450 340 L N 2.153 123.381 121.223 0.009 0.000 2.598 340 L HA 0.296 4.659 4.340 0.037 0.000 0.241 340 L C -1.005 176.046 176.870 0.302 0.000 1.244 340 L CA -0.502 54.354 54.840 0.027 0.000 1.198 340 L CB -0.194 41.998 42.059 0.221 0.000 1.448 340 L HN -0.054 nan 8.230 nan 0.000 0.406 341 V N 1.267 121.427 119.914 0.409 0.000 2.638 341 V HA 0.266 4.408 4.120 0.037 0.000 0.306 341 V C 0.998 177.343 176.094 0.418 0.000 1.052 341 V CA -0.467 62.047 62.300 0.358 0.000 0.885 341 V CB 2.659 34.607 31.823 0.209 0.000 0.999 341 V HN 0.374 nan 8.190 nan 0.000 0.424 342 I N 1.197 121.897 120.570 0.218 0.000 2.163 342 I HA -0.062 4.130 4.170 0.037 0.000 0.240 342 I C 1.168 177.197 176.117 -0.146 0.000 1.081 342 I CA 1.253 62.511 61.300 -0.070 0.000 1.353 342 I CB 0.144 37.974 38.000 -0.283 0.000 1.054 342 I HN 0.698 nan 8.210 nan 0.000 0.407 343 D N 2.096 122.422 120.400 -0.122 0.000 2.346 343 D HA 0.013 4.676 4.640 0.037 0.000 0.260 343 D C -1.477 174.934 176.300 0.185 0.000 1.252 343 D CA -2.163 51.900 54.000 0.105 0.000 0.895 343 D CB 1.041 41.930 40.800 0.150 0.000 1.097 343 D HN 0.065 nan 8.370 nan 0.000 0.489 344 P HA -0.150 nan 4.420 nan 0.000 0.221 344 P C 0.851 178.240 177.300 0.149 0.000 1.145 344 P CA 0.723 63.933 63.100 0.184 0.000 0.795 344 P CB 0.207 32.012 31.700 0.176 0.000 0.775 345 A N 0.012 122.920 122.820 0.146 0.000 2.119 345 A HA 0.048 4.390 4.320 0.037 0.000 0.217 345 A C 2.220 179.864 177.584 0.100 0.000 1.153 345 A CA 1.839 53.942 52.037 0.111 0.000 0.692 345 A CB -1.014 18.051 19.000 0.107 0.000 0.799 345 A HN 0.318 nan 8.150 nan 0.000 0.458 346 K N -0.252 120.216 120.400 0.112 0.000 2.358 346 K HA 0.288 4.630 4.320 0.037 0.000 0.200 346 K C 0.802 177.459 176.600 0.096 0.000 1.030 346 K CA 0.071 56.415 56.287 0.095 0.000 1.097 346 K CB -0.112 32.444 32.500 0.094 0.000 0.862 346 K HN 0.507 nan 8.250 nan 0.000 0.534 347 R N 0.525 121.094 120.500 0.116 0.000 2.368 347 R HA 0.448 4.811 4.340 0.037 0.000 0.302 347 R C -0.434 175.928 176.300 0.104 0.000 1.002 347 R CA -0.575 55.601 56.100 0.127 0.000 0.929 347 R CB 0.719 31.129 30.300 0.184 0.000 1.073 347 R HN 0.393 nan 8.270 nan 0.000 0.464 348 I N 3.158 123.778 120.570 0.084 0.000 2.872 348 I HA -0.116 4.076 4.170 0.037 0.000 0.291 348 I C 0.442 176.615 176.117 0.093 0.000 1.216 348 I CA 0.667 62.013 61.300 0.076 0.000 1.424 348 I CB 0.760 38.795 38.000 0.059 0.000 1.351 348 I HN 0.803 nan 8.210 nan 0.000 0.592 349 S N 5.266 121.019 115.700 0.089 0.000 2.669 349 S HA 0.200 4.692 4.470 0.037 0.000 0.270 349 S C 1.042 175.700 174.600 0.097 0.000 1.225 349 S CA -0.815 57.444 58.200 0.099 0.000 0.991 349 S CB 1.710 64.960 63.200 0.085 0.000 0.987 349 S HN 0.515 nan 8.310 nan 0.000 0.552 350 V N 1.383 121.363 119.914 0.109 0.000 2.255 350 V HA -0.188 3.954 4.120 0.037 0.000 0.247 350 V C 2.231 178.367 176.094 0.069 0.000 1.051 350 V CA 2.447 64.797 62.300 0.083 0.000 1.018 350 V CB -1.092 30.777 31.823 0.077 0.000 0.641 350 V HN 0.870 nan 8.190 nan 0.000 0.445 351 D N -0.081 120.360 120.400 0.068 0.000 2.123 351 D HA -0.172 4.490 4.640 0.037 0.000 0.196 351 D C 1.897 178.239 176.300 0.070 0.000 0.992 351 D CA 1.504 55.541 54.000 0.061 0.000 0.833 351 D CB -0.386 40.443 40.800 0.048 0.000 0.954 351 D HN 0.428 nan 8.370 nan 0.000 0.455 352 D N -0.194 120.250 120.400 0.074 0.000 2.194 352 D HA 0.026 4.688 4.640 0.037 0.000 0.204 352 D C 1.975 178.348 176.300 0.122 0.000 0.964 352 D CA 0.860 54.909 54.000 0.083 0.000 0.846 352 D CB -0.173 40.672 40.800 0.076 0.000 0.962 352 D HN 0.128 nan 8.370 nan 0.000 0.490 353 A N 0.425 123.315 122.820 0.117 0.000 1.969 353 A HA -0.081 4.262 4.320 0.037 0.000 0.218 353 A C 2.256 179.953 177.584 0.187 0.000 1.169 353 A CA 0.738 52.857 52.037 0.137 0.000 0.635 353 A CB -0.624 18.427 19.000 0.085 0.000 0.810 353 A HN 0.206 nan 8.150 nan 0.000 0.445 354 L N -0.685 120.633 121.223 0.159 0.000 2.201 354 L HA -0.146 4.216 4.340 0.037 0.000 0.212 354 L C 2.289 179.288 176.870 0.215 0.000 1.105 354 L CA 0.786 55.752 54.840 0.210 0.000 0.775 354 L CB -0.244 41.916 42.059 0.167 0.000 0.913 354 L HN 0.362 nan 8.230 nan 0.000 0.440 355 Q N -1.268 118.618 119.800 0.143 0.000 2.403 355 Q HA 0.003 4.365 4.340 0.037 0.000 0.203 355 Q C 0.533 176.582 176.000 0.082 0.000 0.932 355 Q CA 0.214 56.066 55.803 0.082 0.000 0.945 355 Q CB -0.187 28.568 28.738 0.028 0.000 1.045 355 Q HN 0.446 nan 8.270 nan 0.000 0.511 356 H N 2.056 121.177 119.070 0.086 0.000 2.815 356 H HA 0.006 4.584 4.556 0.037 0.000 0.350 356 H C -1.649 173.736 175.328 0.094 0.000 1.080 356 H CA -1.313 54.785 56.048 0.083 0.000 1.433 356 H CB 1.436 31.261 29.762 0.104 0.000 1.432 356 H HN -0.158 nan 8.280 nan 0.000 0.592 357 P HA -0.166 nan 4.420 nan 0.000 0.219 357 P C 1.118 178.510 177.300 0.153 0.000 1.146 357 P CA 1.049 64.108 63.100 -0.069 0.000 0.808 357 P CB -0.177 31.423 31.700 -0.166 0.000 0.779 358 Y N 0.017 120.499 120.300 0.303 0.000 2.274 358 Y HA -0.135 4.438 4.550 0.038 0.000 0.290 358 Y C 1.869 177.911 175.900 0.237 0.000 1.145 358 Y CA 1.320 59.557 58.100 0.229 0.000 1.203 358 Y CB -0.318 38.278 38.460 0.226 0.000 0.984 358 Y HN -0.144 nan 8.280 nan 0.000 0.533 359 I N -0.189 120.567 120.570 0.311 0.000 3.172 359 I HA -0.093 4.100 4.170 0.037 0.000 0.278 359 I C 1.680 177.978 176.117 0.302 0.000 1.174 359 I CA 0.940 62.450 61.300 0.350 0.000 1.445 359 I CB -1.397 36.856 38.000 0.422 0.000 1.175 359 I HN 0.307 nan 8.210 nan 0.000 0.447 360 N N 2.521 121.335 118.700 0.190 0.000 2.520 360 N HA -0.142 4.620 4.740 0.037 0.000 0.185 360 N C 1.517 177.035 175.510 0.014 0.000 1.068 360 N CA 1.343 54.475 53.050 0.136 0.000 0.911 360 N CB -1.182 37.349 38.487 0.074 0.000 0.961 360 N HN 0.329 nan 8.380 nan 0.000 0.446 361 V N -4.080 115.747 119.914 -0.146 0.000 3.026 361 V HA -0.023 4.120 4.120 0.037 0.000 0.265 361 V C 1.187 176.913 176.094 -0.613 0.000 1.121 361 V CA 0.825 62.900 62.300 -0.374 0.000 1.142 361 V CB -1.214 30.295 31.823 -0.523 0.000 0.730 361 V HN 0.326 nan 8.190 nan 0.000 0.503 362 W N -1.316 119.828 121.300 -0.260 0.000 3.290 362 W HA 0.370 5.052 4.660 0.037 0.000 0.287 362 W C 1.050 177.274 176.519 -0.491 0.000 1.288 362 W CA -0.743 56.284 57.345 -0.530 0.000 1.725 362 W CB -0.315 28.508 29.460 -1.061 0.000 1.103 362 W HN 0.271 nan 8.180 nan 0.000 0.670 363 Y N 2.720 122.923 120.300 -0.161 0.000 2.702 363 Y HA 0.028 4.601 4.550 0.038 0.000 0.336 363 Y C 0.015 175.930 175.900 0.024 0.000 1.235 363 Y CA 0.337 58.452 58.100 0.026 0.000 1.492 363 Y CB 0.434 38.938 38.460 0.072 0.000 1.308 363 Y HN -0.186 nan 8.280 nan 0.000 0.589 364 D N 7.798 127.718 120.400 -0.800 0.000 2.346 364 D HA 0.284 4.947 4.640 0.037 0.000 0.255 364 D C -2.862 173.001 176.300 -0.727 0.000 1.276 364 D CA -2.289 51.365 54.000 -0.577 0.000 0.941 364 D CB 1.029 41.715 40.800 -0.190 0.000 1.199 364 D HN 0.268 nan 8.370 nan 0.000 0.537 365 P HA 0.081 nan 4.420 nan 0.000 0.212 365 P C -0.039 177.174 177.300 -0.144 0.000 0.974 365 P CA 0.692 63.620 63.100 -0.287 0.000 1.226 365 P CB 0.151 31.801 31.700 -0.084 0.000 1.258 366 A N 0.907 123.662 122.820 -0.108 0.000 2.406 366 A HA 0.399 4.741 4.320 0.037 0.000 0.216 366 A C 0.596 178.188 177.584 0.014 0.000 2.848 366 A CA 0.973 52.995 52.037 -0.026 0.000 1.539 366 A CB -0.800 18.180 19.000 -0.034 0.000 0.422 366 A HN 0.628 nan 8.150 nan 0.000 0.522 383 R N 0.660 121.157 120.500 -0.004 0.000 2.756 383 R HA 0.315 4.677 4.340 0.037 0.000 0.264 383 R C 0.144 176.327 176.300 -0.196 0.000 1.026 383 R CA 0.373 56.382 56.100 -0.152 0.000 1.121 383 R CB 0.680 30.799 30.300 -0.302 0.000 0.999 383 R HN 0.574 nan 8.270 nan 0.000 0.449 384 E N 1.970 122.035 120.200 -0.225 0.000 2.266 384 E HA 0.135 4.508 4.350 0.037 0.000 0.277 384 E C -0.844 175.500 176.600 -0.427 0.000 1.018 384 E CA -0.453 55.868 56.400 -0.132 0.000 0.840 384 E CB 0.768 30.469 29.700 0.001 0.000 1.082 384 E HN 0.458 nan 8.360 nan 0.000 0.395 385 H N 1.288 120.238 119.070 -0.199 0.000 2.834 385 H HA 0.223 4.802 4.556 0.038 0.000 0.369 385 H C -0.351 174.857 175.328 -0.201 0.000 1.174 385 H CA -0.606 55.153 56.048 -0.482 0.000 1.165 385 H CB 1.707 30.694 29.762 -1.292 0.000 1.820 385 H HN 0.690 nan 8.280 nan 0.000 0.558 386 T N -0.912 113.635 114.554 -0.011 0.000 2.926 386 T HA 0.127 4.499 4.350 0.037 0.000 0.307 386 T C 2.002 176.812 174.700 0.184 0.000 1.059 386 T CA -0.574 61.567 62.100 0.069 0.000 1.122 386 T CB 0.409 69.291 68.868 0.024 0.000 0.972 386 T HN 0.485 nan 8.240 nan 0.000 0.545 387 I N 1.406 122.133 120.570 0.262 0.000 2.147 387 I HA -0.299 3.894 4.170 0.037 0.000 0.245 387 I C 3.173 179.432 176.117 0.238 0.000 1.059 387 I CA 2.447 63.941 61.300 0.324 0.000 1.320 387 I CB -1.219 36.922 38.000 0.234 0.000 1.021 387 I HN 0.966 nan 8.210 nan 0.000 0.415 388 E N 0.755 121.011 120.200 0.093 0.000 2.072 388 E HA -0.254 4.118 4.350 0.037 0.000 0.190 388 E C 1.933 178.506 176.600 -0.045 0.000 0.982 388 E CA 1.323 57.719 56.400 -0.008 0.000 0.803 388 E CB -0.592 29.091 29.700 -0.029 0.000 0.755 388 E HN 0.577 nan 8.360 nan 0.000 0.453 389 E N -0.728 119.429 120.200 -0.071 0.000 2.106 389 E HA -0.097 4.276 4.350 0.037 0.000 0.192 389 E C 1.744 178.204 176.600 -0.233 0.000 0.984 389 E CA 1.265 57.543 56.400 -0.203 0.000 0.806 389 E CB -0.503 29.019 29.700 -0.297 0.000 0.750 389 E HN 0.775 nan 8.360 nan 0.000 0.458 390 W N 1.001 122.236 121.300 -0.108 0.000 2.355 390 W HA -0.103 4.580 4.660 0.037 0.000 0.309 390 W C 2.463 178.982 176.519 0.000 0.000 1.206 390 W CA 1.177 58.478 57.345 -0.074 0.000 1.284 390 W CB -0.120 29.391 29.460 0.086 0.000 1.145 390 W HN 0.049 nan 8.180 nan 0.000 0.502 391 K N 0.888 121.418 120.400 0.215 0.000 2.074 391 K HA -0.258 4.084 4.320 0.037 0.000 0.209 391 K C 1.678 178.306 176.600 0.046 0.000 1.048 391 K CA 1.932 58.166 56.287 -0.089 0.000 0.926 391 K CB -0.244 31.807 32.500 -0.748 0.000 0.713 391 K HN 0.191 nan 8.250 nan 0.000 0.444 392 E N 0.500 120.689 120.200 -0.018 0.000 2.017 392 E HA -0.188 4.185 4.350 0.037 0.000 0.193 392 E C 2.139 178.770 176.600 0.052 0.000 0.997 392 E CA 1.484 57.878 56.400 -0.009 0.000 0.804 392 E CB -0.108 29.552 29.700 -0.066 0.000 0.757 392 E HN 0.234 nan 8.360 nan 0.000 0.448 393 L N 0.600 121.819 121.223 -0.007 0.000 1.997 393 L HA -0.276 4.087 4.340 0.037 0.000 0.216 393 L C 2.505 179.517 176.870 0.237 0.000 1.074 393 L CA 1.328 56.181 54.840 0.021 0.000 0.763 393 L CB -0.526 41.358 42.059 -0.292 0.000 0.890 393 L HN 0.213 nan 8.230 nan 0.000 0.434 394 I N -1.934 118.835 120.570 0.331 0.000 2.315 394 I HA -0.307 3.886 4.170 0.037 0.000 0.248 394 I C 2.488 178.760 176.117 0.258 0.000 1.117 394 I CA 1.187 62.741 61.300 0.423 0.000 1.404 394 I CB -0.295 38.028 38.000 0.537 0.000 1.071 394 I HN 0.199 nan 8.210 nan 0.000 0.419 395 Y N 2.101 122.376 120.300 -0.042 0.000 2.220 395 Y HA -0.248 4.324 4.550 0.037 0.000 0.291 395 Y C 2.655 178.419 175.900 -0.227 0.000 1.129 395 Y CA 2.290 60.117 58.100 -0.454 0.000 1.161 395 Y CB -0.452 37.620 38.460 -0.647 0.000 0.997 395 Y HN 0.024 nan 8.280 nan 0.000 0.522 396 K N 0.519 120.916 120.400 -0.005 0.000 2.097 396 K HA -0.117 4.225 4.320 0.037 0.000 0.205 396 K C 1.776 178.345 176.600 -0.052 0.000 1.050 396 K CA 1.706 57.957 56.287 -0.060 0.000 0.938 396 K CB -0.765 31.755 32.500 0.033 0.000 0.718 396 K HN 0.437 nan 8.250 nan 0.000 0.442 397 E N 0.555 120.780 120.200 0.042 0.000 2.085 397 E HA -0.117 4.255 4.350 0.037 0.000 0.194 397 E C 2.152 178.738 176.600 -0.024 0.000 0.994 397 E CA 1.417 57.844 56.400 0.045 0.000 0.801 397 E CB -0.540 29.234 29.700 0.124 0.000 0.743 397 E HN 0.333 nan 8.360 nan 0.000 0.453 398 V N 1.405 121.275 119.914 -0.073 0.000 2.332 398 V HA -0.266 3.876 4.120 0.037 0.000 0.248 398 V C 2.287 178.290 176.094 -0.151 0.000 1.055 398 V CA 1.544 63.782 62.300 -0.103 0.000 1.038 398 V CB -0.428 31.309 31.823 -0.142 0.000 0.651 398 V HN 0.263 nan 8.190 nan 0.000 0.450 399 M N 0.318 119.744 119.600 -0.291 0.000 2.460 399 M HA 0.022 4.524 4.480 0.037 0.000 0.263 399 M C 0.973 177.210 176.300 -0.105 0.000 1.071 399 M CA 0.543 55.702 55.300 -0.236 0.000 1.096 399 M CB -2.261 30.129 32.600 -0.350 0.000 1.408 399 M HN 0.640 nan 8.290 nan 0.000 0.463 400 N N -0.381 118.276 118.700 -0.071 0.000 2.482 400 N HA 0.562 5.324 4.740 0.037 0.000 0.279 400 N C -0.171 175.337 175.510 -0.003 0.000 1.182 400 N CA -0.390 52.645 53.050 -0.025 0.000 0.969 400 N CB 0.874 39.354 38.487 -0.012 0.000 1.201 400 N HN 0.201 nan 8.380 nan 0.000 0.523 401 S N 0.000 115.706 115.700 0.010 0.000 2.498 401 S HA 0.000 4.492 4.470 0.037 0.000 0.327 401 S CA 0.000 58.215 58.200 0.025 0.000 1.107 401 S CB 0.000 63.219 63.200 0.032 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517