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 3acg_1_A DATA FIRST_RESID 11 DATA SEQUENCE RAVVEAPVEH APIGKATLPS TFEDSTRQGW AWDATSGVQS ALTIKDANES DATA SEQUENCE KAISWEVKYP EVKPVDGWAS APRIMLGNVN TTRGNNKYLT FDFYLKPTQA DATA SEQUENCE SKGSLTISLA FAPPSLGFWA QATGDVNIPL SSLSKMKKTT DGLYHFQVKY DATA SEQUENCE DLDKINDGKV LTANTVLRDI TIVVADGNSD FAGTMYLDNI RFE 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.296 176.300 -0.007 0.000 0.893 11 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 11 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 12 A N 1.569 124.385 122.820 -0.006 0.000 2.398 12 A HA 0.604 4.880 4.320 -0.072 0.000 0.301 12 A C -1.036 176.543 177.584 -0.009 0.000 1.041 12 A CA -0.755 51.281 52.037 -0.003 0.000 0.711 12 A CB 2.122 21.124 19.000 0.003 0.000 1.240 12 A HN 0.381 nan 8.150 nan 0.000 0.420 13 V N 3.197 123.100 119.914 -0.018 0.000 2.406 13 V HA 0.514 4.591 4.120 -0.072 0.000 0.272 13 V C 0.169 176.247 176.094 -0.026 0.000 1.043 13 V CA -0.252 62.027 62.300 -0.034 0.000 0.915 13 V CB 0.925 32.707 31.823 -0.068 0.000 0.988 13 V HN 1.014 nan 8.190 nan 0.000 0.466 14 V N 2.751 122.653 119.914 -0.019 0.000 2.735 14 V HA 0.924 5.001 4.120 -0.072 0.000 0.310 14 V C -0.531 175.557 176.094 -0.010 0.000 1.061 14 V CA -0.620 61.677 62.300 -0.005 0.000 0.913 14 V CB 1.725 33.550 31.823 0.003 0.000 1.005 14 V HN 0.982 nan 8.190 nan 0.000 0.428 15 E N 3.625 123.824 120.200 -0.001 0.000 2.442 15 E HA 0.871 5.177 4.350 -0.072 0.000 0.261 15 E C -0.191 176.410 176.600 0.002 0.000 0.935 15 E CA -1.064 55.333 56.400 -0.004 0.000 0.856 15 E CB 1.789 31.481 29.700 -0.013 0.000 1.571 15 E HN 1.137 nan 8.360 nan 0.000 0.431 16 A N 0.624 123.442 122.820 -0.004 0.000 2.406 16 A HA 0.403 4.679 4.320 -0.072 0.000 0.243 16 A C -2.138 175.442 177.584 -0.007 0.000 1.082 16 A CA -0.960 51.074 52.037 -0.004 0.000 0.786 16 A CB -0.845 18.150 19.000 -0.008 0.000 1.029 16 A HN 0.442 nan 8.150 nan 0.000 0.495 17 P HA 0.201 nan 4.420 nan 0.000 0.264 17 P C -0.456 176.812 177.300 -0.054 0.000 1.183 17 P CA 0.206 63.296 63.100 -0.017 0.000 0.763 17 P CB 0.425 32.120 31.700 -0.008 0.000 0.807 18 V N 1.212 121.058 119.914 -0.114 0.000 2.715 18 V HA 0.414 4.491 4.120 -0.072 0.000 0.310 18 V C -0.264 175.650 176.094 -0.300 0.000 1.054 18 V CA -0.860 61.311 62.300 -0.216 0.000 0.928 18 V CB 2.072 33.749 31.823 -0.243 0.000 1.007 18 V HN 0.430 nan 8.190 nan 0.000 0.437 19 E N 4.241 124.313 120.200 -0.212 0.000 1.924 19 E HA 0.288 4.595 4.350 -0.072 0.000 0.261 19 E C -0.455 176.076 176.600 -0.116 0.000 1.088 19 E CA -0.512 55.814 56.400 -0.123 0.000 0.909 19 E CB -0.038 29.632 29.700 -0.049 0.000 1.112 19 E HN 0.857 nan 8.360 nan 0.000 0.425 20 H N 0.964 120.054 119.070 0.035 0.000 2.603 20 H HA 0.211 4.724 4.556 -0.071 0.000 0.370 20 H C 0.469 175.805 175.328 0.013 0.000 1.225 20 H CA -0.136 55.924 56.048 0.019 0.000 1.410 20 H CB 0.950 30.715 29.762 0.005 0.000 1.495 20 H HN 0.540 nan 8.280 nan 0.000 0.602 21 A N 2.678 125.587 122.820 0.148 0.000 2.429 21 A HA 0.185 4.461 4.320 -0.072 0.000 0.242 21 A C -1.993 175.647 177.584 0.095 0.000 1.088 21 A CA -0.958 51.133 52.037 0.090 0.000 0.784 21 A CB -0.735 18.303 19.000 0.064 0.000 1.038 21 A HN 0.449 nan 8.150 nan 0.000 0.501 22 P HA 0.016 nan 4.420 nan 0.000 0.267 22 P C 0.856 178.197 177.300 0.068 0.000 1.200 22 P CA -0.173 62.968 63.100 0.068 0.000 0.772 22 P CB 0.344 32.079 31.700 0.059 0.000 0.855 23 I N 2.106 122.707 120.570 0.052 0.000 2.315 23 I HA -0.003 4.124 4.170 -0.072 0.000 0.248 23 I C 1.224 177.374 176.117 0.055 0.000 1.117 23 I CA 2.202 63.525 61.300 0.038 0.000 1.404 23 I CB -1.263 36.745 38.000 0.014 0.000 1.071 23 I HN 0.709 nan 8.210 nan 0.000 0.419 24 G N 0.752 109.582 108.800 0.049 0.000 2.598 24 G HA2 -0.220 3.697 3.960 -0.072 0.000 0.244 24 G HA3 -0.220 3.697 3.960 -0.072 0.000 0.244 24 G C -0.324 174.591 174.900 0.024 0.000 1.302 24 G CA -0.074 45.055 45.100 0.048 0.000 0.903 24 G HN 0.373 nan 8.290 nan 0.000 0.575 25 K N 0.143 120.554 120.400 0.017 0.000 2.371 25 K HA 0.739 5.015 4.320 -0.072 0.000 0.251 25 K C 0.512 177.099 176.600 -0.022 0.000 0.934 25 K CA -0.039 56.245 56.287 -0.005 0.000 0.798 25 K CB 1.745 34.244 32.500 -0.002 0.000 1.204 25 K HN 1.471 nan 8.250 nan 0.000 0.427 26 A N 1.915 124.701 122.820 -0.056 0.000 2.566 26 A HA 0.250 4.527 4.320 -0.072 0.000 0.245 26 A C -0.287 177.265 177.584 -0.053 0.000 1.056 26 A CA 0.815 52.792 52.037 -0.100 0.000 0.757 26 A CB -0.349 18.572 19.000 -0.132 0.000 0.979 26 A HN 0.529 nan 8.150 nan 0.000 0.508 27 T N 3.148 117.679 114.554 -0.038 0.000 3.032 27 T HA 0.553 4.860 4.350 -0.072 0.000 0.312 27 T C -0.780 173.931 174.700 0.018 0.000 1.078 27 T CA -0.281 61.813 62.100 -0.010 0.000 1.028 27 T CB 0.845 69.697 68.868 -0.027 0.000 1.091 27 T HN 0.519 nan 8.240 nan 0.000 0.457 28 L N 3.659 124.909 121.223 0.046 0.000 2.410 28 L HA 0.536 4.832 4.340 -0.072 0.000 0.270 28 L C -2.129 174.790 176.870 0.082 0.000 0.983 28 L CA -2.102 52.789 54.840 0.086 0.000 0.822 28 L CB 1.918 44.063 42.059 0.144 0.000 1.285 28 L HN 0.443 nan 8.230 nan 0.000 0.409 29 P HA 0.137 nan 4.420 nan 0.000 0.269 29 P C -0.931 176.357 177.300 -0.019 0.000 1.209 29 P CA -0.222 62.909 63.100 0.053 0.000 0.776 29 P CB 0.587 32.319 31.700 0.053 0.000 0.876 30 S N 0.762 116.433 115.700 -0.048 0.000 2.411 30 S HA 0.244 4.671 4.470 -0.072 0.000 0.294 30 S C 1.098 175.384 174.600 -0.524 0.000 1.115 30 S CA -0.289 57.721 58.200 -0.317 0.000 1.071 30 S CB 0.323 63.380 63.200 -0.238 0.000 0.967 30 S HN 0.678 nan 8.310 nan 0.000 0.488 31 T N -0.647 113.605 114.554 -0.504 0.000 2.985 31 T HA 0.217 4.524 4.350 -0.072 0.000 0.254 31 T C 0.536 175.150 174.700 -0.142 0.000 1.021 31 T CA -0.214 61.748 62.100 -0.230 0.000 0.957 31 T CB -0.609 68.220 68.868 -0.066 0.000 1.047 31 T HN 0.472 nan 8.240 nan 0.000 0.511 32 F N 1.274 121.260 119.950 0.060 0.000 2.973 32 F HA -0.162 4.322 4.527 -0.073 0.000 0.299 32 F C 1.025 176.846 175.800 0.036 0.000 0.737 32 F CA 0.601 58.630 58.000 0.047 0.000 1.151 32 F CB -2.274 36.744 39.000 0.030 0.000 1.440 32 F HN 0.251 nan 8.300 nan 0.000 0.367 33 E N 0.726 120.983 120.200 0.094 0.000 2.482 33 E HA -0.096 4.211 4.350 -0.072 0.000 0.196 33 E C 1.587 178.226 176.600 0.065 0.000 1.047 33 E CA 1.201 57.647 56.400 0.076 0.000 0.869 33 E CB -0.273 29.453 29.700 0.043 0.000 0.836 33 E HN 0.718 nan 8.360 nan 0.000 0.520 34 D N -0.966 119.475 120.400 0.068 0.000 2.325 34 D HA 0.029 4.625 4.640 -0.072 0.000 0.225 34 D C 0.099 176.445 176.300 0.076 0.000 1.096 34 D CA -0.091 53.945 54.000 0.059 0.000 0.844 34 D CB 0.118 40.945 40.800 0.045 0.000 0.925 34 D HN -0.251 nan 8.370 nan 0.000 0.513 35 S N -1.260 114.501 115.700 0.101 0.000 3.445 35 S HA -0.195 4.231 4.470 -0.072 0.000 0.319 35 S C 0.574 175.241 174.600 0.112 0.000 1.209 35 S CA 1.192 59.452 58.200 0.100 0.000 0.934 35 S CB -2.510 60.728 63.200 0.064 0.000 0.999 35 S HN 0.873 nan 8.310 nan 0.000 0.582 36 T N -1.872 112.770 114.554 0.147 0.000 2.949 36 T HA 0.626 4.933 4.350 -0.072 0.000 0.287 36 T C 0.693 175.559 174.700 0.277 0.000 1.034 36 T CA -1.174 61.019 62.100 0.155 0.000 1.018 36 T CB 1.288 70.226 68.868 0.116 0.000 1.135 36 T HN 0.145 nan 8.240 nan 0.000 0.532 37 R N 0.226 120.866 120.500 0.232 0.000 2.339 37 R HA 0.061 4.357 4.340 -0.072 0.000 0.199 37 R C 0.494 177.105 176.300 0.518 0.000 1.018 37 R CA 0.197 56.516 56.100 0.365 0.000 1.036 37 R CB -0.419 29.978 30.300 0.162 0.000 0.899 37 R HN 0.740 nan 8.270 nan 0.000 0.473 38 Q N -0.729 119.240 119.800 0.282 0.000 2.434 38 Q HA -0.242 4.055 4.340 -0.072 0.000 0.299 38 Q C 0.574 176.650 176.000 0.126 0.000 1.286 38 Q CA 0.398 56.297 55.803 0.159 0.000 0.872 38 Q CB -1.624 27.123 28.738 0.016 0.000 1.193 38 Q HN 0.750 nan 8.270 nan 0.000 0.466 39 G N -2.162 106.676 108.800 0.063 0.000 2.176 39 G HA2 -0.297 3.620 3.960 -0.072 0.000 0.253 39 G HA3 -0.297 3.620 3.960 -0.072 0.000 0.253 39 G C -0.280 174.522 174.900 -0.163 0.000 0.979 39 G CA 0.069 45.116 45.100 -0.089 0.000 0.641 39 G HN 0.340 nan 8.290 nan 0.000 0.530 40 W N 1.079 122.371 121.300 -0.014 0.000 2.316 40 W HA 0.715 5.329 4.660 -0.077 0.000 0.321 40 W C 0.387 176.766 176.519 -0.232 0.000 1.203 40 W CA 0.478 57.764 57.345 -0.098 0.000 1.214 40 W CB 1.479 30.912 29.460 -0.045 0.000 1.169 40 W HN 0.748 nan 8.180 nan 0.000 0.561 41 A N 2.445 125.216 122.820 -0.082 0.000 2.609 41 A HA 0.612 4.889 4.320 -0.072 0.000 0.291 41 A C -1.859 175.588 177.584 -0.229 0.000 1.096 41 A CA -1.135 50.740 52.037 -0.269 0.000 0.684 41 A CB 0.300 19.198 19.000 -0.171 0.000 1.282 41 A HN 0.650 nan 8.150 nan 0.000 0.412 42 W N 0.936 122.139 121.300 -0.163 0.000 2.193 42 W HA 0.325 4.941 4.660 -0.073 0.000 0.338 42 W C 0.562 177.027 176.519 -0.090 0.000 1.310 42 W CA 0.568 57.824 57.345 -0.147 0.000 1.243 42 W CB 0.444 29.822 29.460 -0.137 0.000 1.165 42 W HN 0.825 nan 8.180 nan 0.000 0.566 43 D N 1.504 122.033 120.400 0.215 0.000 2.449 43 D HA 0.084 4.681 4.640 -0.072 0.000 0.236 43 D C 1.212 177.575 176.300 0.104 0.000 1.149 43 D CA 0.707 54.781 54.000 0.123 0.000 0.878 43 D CB 1.259 42.121 40.800 0.103 0.000 1.198 43 D HN 0.398 nan 8.370 nan 0.000 0.446 44 A N 2.159 125.021 122.820 0.069 0.000 2.070 44 A HA -0.134 4.143 4.320 -0.072 0.000 0.220 44 A C 1.940 179.536 177.584 0.020 0.000 1.159 44 A CA 1.944 54.008 52.037 0.046 0.000 0.656 44 A CB -0.760 18.259 19.000 0.032 0.000 0.800 44 A HN 0.709 nan 8.150 nan 0.000 0.453 45 T N -3.134 111.432 114.554 0.021 0.000 3.107 45 T HA 0.191 4.498 4.350 -0.072 0.000 0.249 45 T C 0.886 175.571 174.700 -0.025 0.000 1.096 45 T CA 0.592 62.695 62.100 0.005 0.000 1.012 45 T CB -0.479 68.403 68.868 0.024 0.000 0.977 45 T HN 0.271 nan 8.240 nan 0.000 0.527 46 S N 0.600 116.266 115.700 -0.057 0.000 2.552 46 S HA 0.353 4.780 4.470 -0.072 0.000 0.289 46 S C 1.686 176.141 174.600 -0.242 0.000 1.304 46 S CA 0.045 58.141 58.200 -0.174 0.000 1.063 46 S CB 0.277 63.323 63.200 -0.257 0.000 0.848 46 S HN 0.551 nan 8.310 nan 0.000 0.499 47 G N 3.533 112.203 108.800 -0.218 0.000 2.534 47 G HA2 0.096 4.013 3.960 -0.072 0.000 0.217 47 G HA3 0.096 4.013 3.960 -0.072 0.000 0.217 47 G C 0.137 174.857 174.900 -0.300 0.000 1.128 47 G CA 0.295 45.290 45.100 -0.175 0.000 0.784 47 G HN 0.632 nan 8.290 nan 0.000 0.542 48 V N 0.930 120.504 119.914 -0.566 0.000 2.398 48 V HA 0.362 4.439 4.120 -0.072 0.000 0.286 48 V C -0.017 175.300 176.094 -1.296 0.000 1.026 48 V CA -0.476 61.353 62.300 -0.784 0.000 0.868 48 V CB 1.724 33.014 31.823 -0.888 0.000 0.982 48 V HN 0.173 nan 8.190 nan 0.000 0.443 49 Q N 1.619 120.978 119.800 -0.735 0.000 2.086 49 Q HA 0.191 4.488 4.340 -0.072 0.000 0.220 49 Q C 0.721 176.742 176.000 0.035 0.000 0.792 49 Q CA -0.091 55.404 55.803 -0.514 0.000 1.062 49 Q CB 1.379 30.000 28.738 -0.195 0.000 1.198 49 Q HN 0.865 nan 8.270 nan 0.000 0.466 50 S N -0.074 115.667 115.700 0.069 0.000 2.641 50 S HA 0.597 5.023 4.470 -0.072 0.000 0.261 50 S C 0.550 175.447 174.600 0.495 0.000 1.257 50 S CA -0.403 57.933 58.200 0.227 0.000 0.983 50 S CB 1.074 64.357 63.200 0.139 0.000 0.990 50 S HN 0.241 nan 8.310 nan 0.000 0.572 51 A N 0.501 123.483 122.820 0.269 0.000 2.520 51 A HA 0.423 4.700 4.320 -0.072 0.000 0.245 51 A C -0.053 177.763 177.584 0.386 0.000 1.072 51 A CA -0.412 51.784 52.037 0.265 0.000 0.761 51 A CB -0.718 18.333 19.000 0.085 0.000 1.004 51 A HN 0.752 nan 8.150 nan 0.000 0.499 52 L N 3.533 125.043 121.223 0.478 0.000 2.257 52 L HA 0.429 4.726 4.340 -0.072 0.000 0.290 52 L C 0.723 177.646 176.870 0.088 0.000 1.044 52 L CA -0.181 54.719 54.840 0.101 0.000 0.810 52 L CB 1.192 43.060 42.059 -0.318 0.000 1.193 52 L HN 0.936 nan 8.230 nan 0.000 0.425 53 T N 0.556 115.130 114.554 0.033 0.000 2.907 53 T HA 0.616 4.923 4.350 -0.072 0.000 0.290 53 T C -0.356 174.313 174.700 -0.053 0.000 1.066 53 T CA -0.903 61.201 62.100 0.007 0.000 1.012 53 T CB 2.053 70.930 68.868 0.015 0.000 1.184 53 T HN 0.086 nan 8.240 nan 0.000 0.522 54 I N 1.953 122.506 120.570 -0.028 0.000 2.304 54 I HA 0.461 4.587 4.170 -0.072 0.000 0.291 54 I C 0.325 176.435 176.117 -0.012 0.000 1.018 54 I CA -0.650 60.628 61.300 -0.037 0.000 1.260 54 I CB 0.619 38.634 38.000 0.025 0.000 1.390 54 I HN 0.688 nan 8.210 nan 0.000 0.475 55 K N 4.004 124.398 120.400 -0.009 0.000 2.340 55 K HA 0.426 4.703 4.320 -0.072 0.000 0.244 55 K C -1.020 175.586 176.600 0.009 0.000 0.973 55 K CA -1.008 55.294 56.287 0.026 0.000 0.828 55 K CB 2.014 34.567 32.500 0.088 0.000 1.226 55 K HN 0.347 nan 8.250 nan 0.000 0.437 56 D N 1.211 121.593 120.400 -0.030 0.000 2.350 56 D HA 0.293 4.890 4.640 -0.072 0.000 0.249 56 D C -0.789 175.363 176.300 -0.246 0.000 1.119 56 D CA 0.202 54.138 54.000 -0.107 0.000 0.886 56 D CB 1.367 42.105 40.800 -0.103 0.000 1.195 56 D HN 0.535 nan 8.370 nan 0.000 0.437 57 A N 2.579 125.151 122.820 -0.413 0.000 2.385 57 A HA 0.447 4.723 4.320 -0.072 0.000 0.290 57 A C 0.293 177.415 177.584 -0.769 0.000 1.094 57 A CA -0.758 50.766 52.037 -0.855 0.000 0.729 57 A CB 0.599 18.801 19.000 -1.329 0.000 1.194 57 A HN 0.497 nan 8.150 nan 0.000 0.442 58 N N 2.200 120.511 118.700 -0.649 0.000 2.725 58 N HA -0.194 4.503 4.740 -0.072 0.000 0.251 58 N C 0.222 175.583 175.510 -0.248 0.000 1.031 58 N CA 1.577 54.371 53.050 -0.426 0.000 0.720 58 N CB -1.284 36.927 38.487 -0.459 0.000 0.930 58 N HN 0.893 nan 8.380 nan 0.000 0.543 59 E N -2.457 117.617 120.200 -0.210 0.000 3.170 59 E HA -0.265 4.041 4.350 -0.072 0.000 0.284 59 E C -0.686 175.857 176.600 -0.094 0.000 0.967 59 E CA 1.182 57.506 56.400 -0.126 0.000 0.919 59 E CB -1.601 28.048 29.700 -0.085 0.000 1.469 59 E HN 0.507 nan 8.360 nan 0.000 0.444 60 S N -0.628 115.000 115.700 -0.120 0.000 2.569 60 S HA 0.449 4.876 4.470 -0.072 0.000 0.280 60 S C -0.695 173.877 174.600 -0.046 0.000 1.111 60 S CA -0.886 57.284 58.200 -0.050 0.000 0.887 60 S CB 1.527 64.721 63.200 -0.010 0.000 1.095 60 S HN 0.145 nan 8.310 nan 0.000 0.476 61 K N 1.657 122.071 120.400 0.023 0.000 2.350 61 K HA 0.598 4.875 4.320 -0.072 0.000 0.279 61 K C -0.387 176.283 176.600 0.116 0.000 1.027 61 K CA -0.103 56.217 56.287 0.055 0.000 0.969 61 K CB 0.968 33.529 32.500 0.102 0.000 0.954 61 K HN 0.599 nan 8.250 nan 0.000 0.474 62 A N 3.266 126.105 122.820 0.032 0.000 2.515 62 A HA 0.451 4.728 4.320 -0.072 0.000 0.298 62 A C -0.957 176.429 177.584 -0.329 0.000 1.059 62 A CA -0.830 51.178 52.037 -0.048 0.000 0.698 62 A CB 0.895 19.898 19.000 0.005 0.000 1.289 62 A HN 0.806 nan 8.150 nan 0.000 0.404 63 I N 1.110 121.144 120.570 -0.894 0.000 2.638 63 I HA 0.516 4.643 4.170 -0.072 0.000 0.286 63 I C 0.290 176.221 176.117 -0.309 0.000 1.088 63 I CA 0.511 61.380 61.300 -0.717 0.000 1.397 63 I CB 1.145 38.410 38.000 -1.226 0.000 1.414 63 I HN 0.657 nan 8.210 nan 0.000 0.566 64 S N 5.730 121.323 115.700 -0.177 0.000 2.537 64 S HA 0.689 5.116 4.470 -0.072 0.000 0.271 64 S C -1.747 172.854 174.600 0.002 0.000 1.148 64 S CA -0.629 57.392 58.200 -0.300 0.000 0.868 64 S CB 0.981 63.880 63.200 -0.503 0.000 1.115 64 S HN 0.708 nan 8.310 nan 0.000 0.461 65 W N 1.897 123.073 121.300 -0.208 0.000 3.025 65 W HA 0.803 5.418 4.660 -0.074 0.000 0.343 65 W C -1.213 175.279 176.519 -0.045 0.000 1.246 65 W CA -0.710 56.622 57.345 -0.022 0.000 1.178 65 W CB 0.399 30.001 29.460 0.236 0.000 1.463 65 W HN 0.406 nan 8.180 nan 0.000 0.578 66 E N 1.248 121.587 120.200 0.231 0.000 2.191 66 E HA 0.607 4.914 4.350 -0.072 0.000 0.274 66 E C -1.377 175.362 176.600 0.233 0.000 0.948 66 E CA -0.994 55.466 56.400 0.099 0.000 0.802 66 E CB 2.489 32.225 29.700 0.059 0.000 1.137 66 E HN 0.509 nan 8.360 nan 0.000 0.397 67 V N 2.167 122.172 119.914 0.152 0.000 2.851 67 V HA 0.453 4.529 4.120 -0.072 0.000 0.307 67 V C -1.609 174.491 176.094 0.011 0.000 1.129 67 V CA -0.678 61.661 62.300 0.065 0.000 0.932 67 V CB 2.129 33.962 31.823 0.017 0.000 1.024 67 V HN 0.618 nan 8.190 nan 0.000 0.426 68 K N 5.590 125.953 120.400 -0.062 0.000 2.535 68 K HA 0.536 4.813 4.320 -0.072 0.000 0.253 68 K C -1.623 174.977 176.600 -0.001 0.000 0.953 68 K CA -0.564 55.713 56.287 -0.017 0.000 0.863 68 K CB 1.091 33.590 32.500 -0.003 0.000 1.111 68 K HN 0.686 nan 8.250 nan 0.000 0.431 69 Y N 3.226 123.627 120.300 0.168 0.000 2.480 69 Y HA 0.138 4.644 4.550 -0.073 0.000 0.338 69 Y C -1.671 174.277 175.900 0.079 0.000 1.220 69 Y CA -1.526 56.646 58.100 0.121 0.000 1.430 69 Y CB -0.035 38.509 38.460 0.141 0.000 1.311 69 Y HN 0.551 nan 8.280 nan 0.000 0.575 70 P HA -0.010 nan 4.420 nan 0.000 0.267 70 P C 0.344 177.717 177.300 0.121 0.000 1.200 70 P CA 0.057 63.235 63.100 0.130 0.000 0.772 70 P CB 0.725 32.485 31.700 0.100 0.000 0.855 71 E N 0.469 120.719 120.200 0.084 0.000 2.106 71 E HA -0.039 4.268 4.350 -0.072 0.000 0.192 71 E C 0.055 176.687 176.600 0.054 0.000 0.984 71 E CA 0.818 57.259 56.400 0.068 0.000 0.806 71 E CB 0.148 29.878 29.700 0.050 0.000 0.750 71 E HN 0.206 nan 8.360 nan 0.000 0.458 72 V N 3.632 123.574 119.914 0.048 0.000 2.408 72 V HA 0.040 4.116 4.120 -0.072 0.000 0.267 72 V C 0.063 176.182 176.094 0.041 0.000 1.047 72 V CA -0.120 62.203 62.300 0.037 0.000 0.937 72 V CB 0.934 32.775 31.823 0.029 0.000 0.999 72 V HN 0.031 nan 8.190 nan 0.000 0.472 73 K N 5.659 126.079 120.400 0.033 0.000 2.258 73 K HA 0.443 4.719 4.320 -0.072 0.000 0.284 73 K C -2.258 174.358 176.600 0.026 0.000 1.051 73 K CA -1.795 54.511 56.287 0.031 0.000 0.923 73 K CB 0.920 33.431 32.500 0.017 0.000 1.046 73 K HN 0.394 nan 8.250 nan 0.000 0.474 74 P HA 0.011 nan 4.420 nan 0.000 0.269 74 P C 1.056 178.367 177.300 0.018 0.000 1.209 74 P CA -0.363 62.754 63.100 0.028 0.000 0.776 74 P CB 0.599 32.323 31.700 0.040 0.000 0.876 75 V N 0.698 120.618 119.914 0.010 0.000 2.255 75 V HA -0.190 3.887 4.120 -0.072 0.000 0.247 75 V C 1.089 177.180 176.094 -0.005 0.000 1.051 75 V CA 1.732 64.032 62.300 -0.000 0.000 1.018 75 V CB -0.823 30.996 31.823 -0.006 0.000 0.641 75 V HN 0.673 nan 8.190 nan 0.000 0.445 76 D N 0.692 121.092 120.400 0.000 0.000 2.371 76 D HA 0.098 4.695 4.640 -0.072 0.000 0.256 76 D C 1.224 177.546 176.300 0.036 0.000 1.193 76 D CA 0.674 54.672 54.000 -0.004 0.000 0.881 76 D CB 1.602 42.403 40.800 0.000 0.000 1.143 76 D HN 0.233 nan 8.370 nan 0.000 0.473 77 G N 3.143 111.954 108.800 0.018 0.000 2.598 77 G HA2 -0.209 3.707 3.960 -0.072 0.000 0.215 77 G HA3 -0.209 3.707 3.960 -0.072 0.000 0.215 77 G C 0.749 175.836 174.900 0.312 0.000 1.131 77 G CA 0.031 45.185 45.100 0.090 0.000 0.785 77 G HN 0.572 nan 8.290 nan 0.000 0.539 78 W N 0.077 121.373 121.300 -0.007 0.000 3.220 78 W HA 0.547 5.160 4.660 -0.078 0.000 0.328 78 W C 2.187 178.708 176.519 0.003 0.000 1.205 78 W CA -0.900 56.448 57.345 0.006 0.000 1.773 78 W CB -0.327 29.139 29.460 0.010 0.000 1.086 78 W HN 0.220 nan 8.180 nan 0.000 0.622 79 A N 0.551 123.494 122.820 0.205 0.000 1.908 79 A HA -0.196 4.081 4.320 -0.072 0.000 0.218 79 A C 2.053 179.688 177.584 0.085 0.000 1.181 79 A CA 2.452 54.556 52.037 0.112 0.000 0.627 79 A CB -0.896 18.146 19.000 0.071 0.000 0.818 79 A HN 0.142 nan 8.150 nan 0.000 0.445 80 S N -1.012 114.759 115.700 0.118 0.000 2.605 80 S HA 0.584 5.011 4.470 -0.072 0.000 0.217 80 S C 0.633 175.339 174.600 0.177 0.000 0.958 80 S CA 0.236 58.520 58.200 0.141 0.000 0.919 80 S CB -0.440 62.895 63.200 0.226 0.000 0.780 80 S HN 0.817 nan 8.310 nan 0.000 0.507 81 A N 2.704 125.591 122.820 0.112 0.000 2.331 81 A HA 0.660 4.937 4.320 -0.072 0.000 0.283 81 A C -2.697 174.829 177.584 -0.097 0.000 1.142 81 A CA -1.987 50.106 52.037 0.094 0.000 0.812 81 A CB -0.099 18.865 19.000 -0.060 0.000 1.074 81 A HN 0.254 nan 8.150 nan 0.000 0.497 82 P HA 0.087 nan 4.420 nan 0.000 0.261 82 P C -0.461 176.730 177.300 -0.182 0.000 1.183 82 P CA 0.526 63.451 63.100 -0.292 0.000 0.761 82 P CB 0.229 31.857 31.700 -0.121 0.000 0.785 83 R N 4.325 124.758 120.500 -0.111 0.000 2.545 83 R HA 0.494 4.791 4.340 -0.072 0.000 0.289 83 R C -1.195 175.187 176.300 0.137 0.000 1.327 83 R CA -0.556 55.499 56.100 -0.076 0.000 1.040 83 R CB 0.336 30.556 30.300 -0.134 0.000 1.176 83 R HN 0.454 nan 8.270 nan 0.000 0.518 84 I N 4.594 125.182 120.570 0.031 0.000 2.460 84 I HA 0.476 4.603 4.170 -0.072 0.000 0.298 84 I C -0.939 175.267 176.117 0.148 0.000 0.989 84 I CA -1.003 60.293 61.300 -0.006 0.000 1.173 84 I CB 1.684 39.469 38.000 -0.357 0.000 1.338 84 I HN 0.740 nan 8.210 nan 0.000 0.456 85 M N 7.583 127.283 119.600 0.167 0.000 2.433 85 M HA 0.375 4.812 4.480 -0.072 0.000 0.290 85 M C -2.212 173.883 176.300 -0.342 0.000 1.173 85 M CA -0.874 54.419 55.300 -0.013 0.000 0.905 85 M CB 2.109 34.699 32.600 -0.017 0.000 1.692 85 M HN 0.518 nan 8.290 nan 0.000 0.462 86 L N 4.571 125.265 121.223 -0.883 0.000 2.287 86 L HA 0.655 4.951 4.340 -0.072 0.000 0.280 86 L C -0.149 176.419 176.870 -0.504 0.000 1.055 86 L CA 0.166 54.338 54.840 -1.114 0.000 0.863 86 L CB 0.746 41.708 42.059 -1.829 0.000 1.245 86 L HN 0.741 nan 8.230 nan 0.000 0.432 87 G N 2.661 111.272 108.800 -0.315 0.000 2.415 87 G HA2 0.243 4.160 3.960 -0.072 0.000 0.269 87 G HA3 0.243 4.160 3.960 -0.072 0.000 0.269 87 G C 0.233 175.060 174.900 -0.120 0.000 1.209 87 G CA -0.384 44.621 45.100 -0.157 0.000 0.835 87 G HN 0.728 nan 8.290 nan 0.000 0.534 88 N N -0.212 118.456 118.700 -0.054 0.000 2.714 88 N HA -0.191 4.506 4.740 -0.072 0.000 0.250 88 N C 1.353 176.838 175.510 -0.042 0.000 1.117 88 N CA 0.950 53.984 53.050 -0.026 0.000 0.719 88 N CB -1.155 37.320 38.487 -0.020 0.000 1.081 88 N HN 0.407 nan 8.380 nan 0.000 0.557 89 V N 0.419 120.292 119.914 -0.068 0.000 2.515 89 V HA -0.115 3.962 4.120 -0.072 0.000 0.250 89 V C 0.691 176.784 176.094 -0.002 0.000 1.058 89 V CA 2.291 64.561 62.300 -0.050 0.000 1.064 89 V CB -0.583 31.188 31.823 -0.085 0.000 0.675 89 V HN 0.682 nan 8.190 nan 0.000 0.461 90 N N 0.344 119.053 118.700 0.015 0.000 2.688 90 N HA -0.166 4.531 4.740 -0.072 0.000 0.258 90 N C 0.139 175.661 175.510 0.021 0.000 1.016 90 N CA 0.684 53.746 53.050 0.020 0.000 0.747 90 N CB -1.028 37.467 38.487 0.013 0.000 0.895 90 N HN 0.619 nan 8.380 nan 0.000 0.543 91 T N -0.748 113.836 114.554 0.050 0.000 2.910 91 T HA 0.720 5.027 4.350 -0.072 0.000 0.279 91 T C 0.239 174.926 174.700 -0.022 0.000 0.989 91 T CA 0.255 62.394 62.100 0.064 0.000 0.968 91 T CB 1.176 70.178 68.868 0.224 0.000 1.135 91 T HN 0.308 nan 8.240 nan 0.000 0.562 92 T N -1.267 113.213 114.554 -0.124 0.000 2.883 92 T HA 0.422 4.729 4.350 -0.072 0.000 0.301 92 T C 0.891 175.210 174.700 -0.635 0.000 1.158 92 T CA -0.975 60.955 62.100 -0.284 0.000 1.007 92 T CB 1.601 70.340 68.868 -0.215 0.000 1.186 92 T HN 0.715 nan 8.240 nan 0.000 0.499 93 R N 1.110 121.148 120.500 -0.770 0.000 2.189 93 R HA 0.372 4.669 4.340 -0.072 0.000 0.218 93 R C 1.445 177.369 176.300 -0.627 0.000 1.074 93 R CA 0.730 56.157 56.100 -1.121 0.000 0.991 93 R CB -1.225 28.690 30.300 -0.642 0.000 0.883 93 R HN 1.207 nan 8.270 nan 0.000 0.457 94 G N 2.302 110.871 108.800 -0.384 0.000 2.582 94 G HA2 -0.456 3.461 3.960 -0.072 0.000 0.288 94 G HA3 -0.456 3.461 3.960 -0.072 0.000 0.288 94 G C 0.097 174.895 174.900 -0.171 0.000 1.247 94 G CA 0.437 45.403 45.100 -0.224 0.000 0.972 94 G HN 0.679 nan 8.290 nan 0.000 0.557 95 N N 0.849 119.483 118.700 -0.110 0.000 2.362 95 N HA 0.050 4.746 4.740 -0.072 0.000 0.204 95 N C 0.118 175.602 175.510 -0.044 0.000 1.166 95 N CA 0.254 53.263 53.050 -0.069 0.000 0.831 95 N CB -0.164 38.300 38.487 -0.039 0.000 1.008 95 N HN 0.550 nan 8.380 nan 0.000 0.472 96 N N 1.195 119.861 118.700 -0.057 0.000 2.472 96 N HA 0.037 4.734 4.740 -0.072 0.000 0.277 96 N C 0.658 176.175 175.510 0.012 0.000 1.081 96 N CA -0.526 52.542 53.050 0.030 0.000 0.973 96 N CB 1.750 40.308 38.487 0.120 0.000 1.105 96 N HN 0.082 nan 8.380 nan 0.000 0.470 97 K N 1.753 122.161 120.400 0.014 0.000 2.243 97 K HA 0.077 4.354 4.320 -0.072 0.000 0.201 97 K C -0.762 175.676 176.600 -0.269 0.000 1.051 97 K CA 1.220 57.405 56.287 -0.169 0.000 0.970 97 K CB 0.196 32.534 32.500 -0.269 0.000 0.755 97 K HN 0.520 nan 8.250 nan 0.000 0.465 98 Y N -0.602 119.805 120.300 0.178 0.000 2.536 98 Y HA 0.427 4.957 4.550 -0.033 0.000 0.347 98 Y C -0.840 175.257 175.900 0.327 0.000 1.000 98 Y CA -1.283 56.946 58.100 0.215 0.000 1.051 98 Y CB 1.643 40.179 38.460 0.127 0.000 1.259 98 Y HN -0.176 nan 8.280 nan 0.000 0.468 99 L N 1.438 122.963 121.223 0.503 0.000 2.325 99 L HA 0.810 5.107 4.340 -0.072 0.000 0.278 99 L C -0.422 176.629 176.870 0.301 0.000 1.023 99 L CA -0.020 55.019 54.840 0.330 0.000 0.811 99 L CB 1.731 43.955 42.059 0.275 0.000 1.249 99 L HN 0.751 nan 8.230 nan 0.000 0.431 100 T N 3.267 117.936 114.554 0.190 0.000 2.883 100 T HA 0.788 5.095 4.350 -0.072 0.000 0.301 100 T C -1.504 173.288 174.700 0.153 0.000 1.158 100 T CA -0.351 61.767 62.100 0.029 0.000 1.007 100 T CB 1.023 69.880 68.868 -0.018 0.000 1.186 100 T HN 0.475 nan 8.240 nan 0.000 0.499 101 F N -0.261 119.750 119.950 0.103 0.000 2.719 101 F HA 0.586 5.068 4.527 -0.075 0.000 0.309 101 F C -1.073 174.804 175.800 0.128 0.000 1.138 101 F CA -1.299 56.765 58.000 0.107 0.000 0.943 101 F CB 0.587 39.643 39.000 0.093 0.000 1.304 101 F HN 0.273 nan 8.300 nan 0.000 0.445 102 D N 1.713 122.345 120.400 0.386 0.000 2.308 102 D HA 0.281 4.878 4.640 -0.072 0.000 0.251 102 D C -1.416 175.115 176.300 0.385 0.000 1.127 102 D CA 0.482 54.641 54.000 0.266 0.000 0.876 102 D CB 1.749 42.657 40.800 0.181 0.000 1.176 102 D HN 0.499 nan 8.370 nan 0.000 0.446 103 F N 3.375 123.376 119.950 0.085 0.000 2.536 103 F HA 0.352 4.837 4.527 -0.069 0.000 0.322 103 F C -1.716 174.104 175.800 0.035 0.000 1.144 103 F CA -0.800 57.316 58.000 0.194 0.000 0.924 103 F CB 0.829 40.055 39.000 0.376 0.000 1.181 103 F HN 0.169 nan 8.300 nan 0.000 0.438 104 Y N 5.623 125.725 120.300 -0.329 0.000 2.485 104 Y HA 0.709 5.217 4.550 -0.071 0.000 0.345 104 Y C -0.817 174.861 175.900 -0.371 0.000 0.998 104 Y CA -1.054 56.900 58.100 -0.243 0.000 1.059 104 Y CB 1.970 40.244 38.460 -0.310 0.000 1.234 104 Y HN 0.423 nan 8.280 nan 0.000 0.461 105 L N 2.602 123.885 121.223 0.101 0.000 2.365 105 L HA 0.569 4.866 4.340 -0.072 0.000 0.273 105 L C -0.570 176.507 176.870 0.345 0.000 1.000 105 L CA -0.934 54.042 54.840 0.227 0.000 0.819 105 L CB 2.152 44.445 42.059 0.390 0.000 1.284 105 L HN 0.533 nan 8.230 nan 0.000 0.418 106 K N 4.084 124.691 120.400 0.346 0.000 2.624 106 K HA 0.397 4.674 4.320 -0.072 0.000 0.200 106 K C -2.618 174.080 176.600 0.163 0.000 1.036 106 K CA -1.550 54.869 56.287 0.220 0.000 1.029 106 K CB 1.253 33.872 32.500 0.198 0.000 1.317 106 K HN 0.165 nan 8.250 nan 0.000 0.555 107 P HA 0.050 nan 4.420 nan 0.000 0.275 107 P C 0.463 177.696 177.300 -0.113 0.000 1.227 107 P CA -0.248 62.777 63.100 -0.125 0.000 0.781 107 P CB 1.357 33.041 31.700 -0.027 0.000 0.906 108 T N -1.619 112.803 114.554 -0.219 0.000 3.051 108 T HA 0.088 4.394 4.350 -0.072 0.000 0.255 108 T C 0.464 175.087 174.700 -0.128 0.000 1.085 108 T CA 0.540 62.562 62.100 -0.130 0.000 1.109 108 T CB -0.053 68.744 68.868 -0.117 0.000 0.921 108 T HN 0.372 nan 8.240 nan 0.000 0.488 109 Q N 0.498 120.170 119.800 -0.213 0.000 2.284 109 Q HA 0.665 4.962 4.340 -0.072 0.000 0.269 109 Q C -1.967 173.941 176.000 -0.153 0.000 1.026 109 Q CA -0.419 55.304 55.803 -0.133 0.000 0.831 109 Q CB 2.039 30.717 28.738 -0.100 0.000 1.322 109 Q HN 0.419 nan 8.270 nan 0.000 0.419 110 A N 2.612 125.416 122.820 -0.025 0.000 2.522 110 A HA 0.562 4.839 4.320 -0.072 0.000 0.290 110 A C -0.380 177.243 177.584 0.066 0.000 1.047 110 A CA 0.183 52.258 52.037 0.065 0.000 0.935 110 A CB 0.360 19.440 19.000 0.133 0.000 1.451 110 A HN 1.085 nan 8.150 nan 0.000 0.398 111 S N 1.314 117.056 115.700 0.070 0.000 2.617 111 S HA 0.347 4.774 4.470 -0.072 0.000 0.278 111 S C 0.260 174.890 174.600 0.050 0.000 1.082 111 S CA 0.601 58.831 58.200 0.051 0.000 1.228 111 S CB -0.120 63.103 63.200 0.038 0.000 1.130 111 S HN 1.305 nan 8.310 nan 0.000 0.621 112 K N 0.030 120.468 120.400 0.062 0.000 2.555 112 K HA 0.686 4.962 4.320 -0.072 0.000 0.279 112 K C 0.448 177.082 176.600 0.058 0.000 0.986 112 K CA -0.506 55.812 56.287 0.051 0.000 0.880 112 K CB 0.946 33.471 32.500 0.041 0.000 1.474 112 K HN 0.767 nan 8.250 nan 0.000 0.433 113 G N 0.557 109.380 108.800 0.039 0.000 2.645 113 G HA2 -0.083 3.834 3.960 -0.072 0.000 0.246 113 G HA3 -0.083 3.834 3.960 -0.072 0.000 0.246 113 G C -0.515 174.403 174.900 0.031 0.000 1.322 113 G CA -0.068 45.050 45.100 0.029 0.000 0.898 113 G HN 1.656 nan 8.290 nan 0.000 0.573 114 S N -1.746 113.962 115.700 0.014 0.000 2.638 114 S HA 0.768 5.195 4.470 -0.072 0.000 0.274 114 S C -0.737 173.853 174.600 -0.017 0.000 1.157 114 S CA -0.716 57.487 58.200 0.005 0.000 0.826 114 S CB 1.887 65.082 63.200 -0.009 0.000 1.139 114 S HN 1.222 nan 8.310 nan 0.000 0.474 115 L N 1.313 122.520 121.223 -0.026 0.000 2.309 115 L HA 0.604 4.901 4.340 -0.072 0.000 0.282 115 L C -0.373 176.469 176.870 -0.047 0.000 1.036 115 L CA -0.540 54.274 54.840 -0.043 0.000 0.806 115 L CB 1.864 43.905 42.059 -0.030 0.000 1.220 115 L HN 0.744 nan 8.230 nan 0.000 0.429 116 T N 4.034 118.575 114.554 -0.022 0.000 2.809 116 T HA 0.536 4.842 4.350 -0.072 0.000 0.296 116 T C -0.067 174.651 174.700 0.029 0.000 1.015 116 T CA -0.266 61.845 62.100 0.018 0.000 0.954 116 T CB 0.615 69.527 68.868 0.074 0.000 0.950 116 T HN 0.273 nan 8.240 nan 0.000 0.450 117 I N 2.839 123.417 120.570 0.013 0.000 2.315 117 I HA 0.357 4.484 4.170 -0.072 0.000 0.291 117 I C 0.454 176.678 176.117 0.178 0.000 1.006 117 I CA -0.370 60.945 61.300 0.025 0.000 1.265 117 I CB 1.104 39.072 38.000 -0.053 0.000 1.387 117 I HN 0.472 nan 8.210 nan 0.000 0.475 118 S N 6.438 122.194 115.700 0.094 0.000 2.537 118 S HA 0.687 5.114 4.470 -0.072 0.000 0.301 118 S C -0.732 173.762 174.600 -0.177 0.000 1.092 118 S CA -0.572 57.685 58.200 0.096 0.000 1.048 118 S CB 2.185 65.555 63.200 0.283 0.000 1.053 118 S HN 0.412 nan 8.310 nan 0.000 0.501 119 L N 2.342 123.331 121.223 -0.390 0.000 2.362 119 L HA 0.912 5.209 4.340 -0.072 0.000 0.275 119 L C -0.526 176.052 176.870 -0.487 0.000 0.998 119 L CA -0.123 54.350 54.840 -0.612 0.000 0.820 119 L CB 1.160 42.539 42.059 -1.134 0.000 1.270 119 L HN 0.804 nan 8.230 nan 0.000 0.415 120 A N 3.363 125.800 122.820 -0.639 0.000 2.569 120 A HA 0.900 5.177 4.320 -0.072 0.000 0.290 120 A C -1.644 175.326 177.584 -1.023 0.000 1.136 120 A CA -0.465 51.104 52.037 -0.780 0.000 0.710 120 A CB 1.040 19.457 19.000 -0.971 0.000 1.303 120 A HN 0.555 nan 8.150 nan 0.000 0.413 121 F N -1.106 118.523 119.950 -0.534 0.000 2.640 121 F HA 0.726 5.226 4.527 -0.044 0.000 0.324 121 F C 0.522 176.128 175.800 -0.323 0.000 1.077 121 F CA -0.340 57.476 58.000 -0.307 0.000 0.965 121 F CB 2.443 41.348 39.000 -0.158 0.000 1.351 121 F HN 0.686 nan 8.300 nan 0.000 0.487 122 A N 2.123 125.014 122.820 0.119 0.000 2.536 122 A HA 0.697 4.974 4.320 -0.072 0.000 0.329 122 A C -2.957 174.684 177.584 0.095 0.000 1.321 122 A CA -1.583 50.565 52.037 0.186 0.000 0.804 122 A CB -0.087 19.103 19.000 0.317 0.000 1.126 122 A HN 0.291 nan 8.150 nan 0.000 0.480 123 P HA 0.342 nan 4.420 nan 0.000 0.297 123 P C -2.277 174.750 177.300 -0.454 0.000 1.331 123 P CA -1.674 61.328 63.100 -0.165 0.000 0.803 123 P CB 1.432 33.050 31.700 -0.138 0.000 0.929 124 P HA -0.159 nan 4.420 nan 0.000 0.223 124 P C 1.139 178.038 177.300 -0.669 0.000 1.144 124 P CA 1.453 63.856 63.100 -1.161 0.000 0.783 124 P CB -0.175 31.233 31.700 -0.487 0.000 0.771 125 S N -1.781 113.706 115.700 -0.354 0.000 2.562 125 S HA 0.079 4.506 4.470 -0.072 0.000 0.221 125 S C 1.008 175.511 174.600 -0.162 0.000 0.975 125 S CA 0.313 58.391 58.200 -0.204 0.000 0.918 125 S CB -0.758 62.361 63.200 -0.135 0.000 0.772 125 S HN 0.101 nan 8.310 nan 0.000 0.531 126 L N 1.185 122.290 121.223 -0.196 0.000 3.186 126 L HA 0.493 4.789 4.340 -0.072 0.000 0.292 126 L C 1.155 178.009 176.870 -0.026 0.000 1.303 126 L CA -0.080 54.709 54.840 -0.084 0.000 0.940 126 L CB 0.371 42.398 42.059 -0.054 0.000 1.358 126 L HN 0.407 nan 8.230 nan 0.000 0.581 127 G N -0.474 108.301 108.800 -0.042 0.000 2.153 127 G HA2 -0.364 3.553 3.960 -0.072 0.000 0.252 127 G HA3 -0.364 3.553 3.960 -0.072 0.000 0.252 127 G C 0.486 175.587 174.900 0.335 0.000 0.994 127 G CA 0.292 45.484 45.100 0.153 0.000 0.698 127 G HN 0.428 nan 8.290 nan 0.000 0.521 128 F N -3.404 116.636 119.950 0.150 0.000 2.988 128 F HA -0.107 4.382 4.527 -0.063 0.000 0.287 128 F C 0.666 176.678 175.800 0.354 0.000 0.781 128 F CA 1.605 59.724 58.000 0.199 0.000 1.221 128 F CB -1.504 37.594 39.000 0.165 0.000 1.392 128 F HN 0.676 nan 8.300 nan 0.000 0.425 129 W N 0.758 122.147 121.300 0.150 0.000 3.615 129 W HA 0.658 5.282 4.660 -0.059 0.000 0.319 129 W C -1.710 174.884 176.519 0.125 0.000 1.172 129 W CA -0.629 56.807 57.345 0.151 0.000 1.240 129 W CB 1.889 31.432 29.460 0.140 0.000 1.313 129 W HN 0.051 nan 8.180 nan 0.000 0.487 130 A N 4.430 127.095 122.820 -0.257 0.000 2.437 130 A HA 0.518 4.795 4.320 -0.072 0.000 0.293 130 A C -1.620 175.830 177.584 -0.223 0.000 1.038 130 A CA -0.519 51.461 52.037 -0.094 0.000 0.708 130 A CB 2.183 21.187 19.000 0.007 0.000 1.251 130 A HN 0.542 nan 8.150 nan 0.000 0.409 131 Q N 2.049 121.804 119.800 -0.075 0.000 2.331 131 Q HA 0.677 4.974 4.340 -0.072 0.000 0.267 131 Q C -0.144 175.904 176.000 0.080 0.000 1.006 131 Q CA -0.659 55.123 55.803 -0.034 0.000 0.818 131 Q CB 1.772 30.611 28.738 0.169 0.000 1.276 131 Q HN 1.188 nan 8.270 nan 0.000 0.450 132 A N 3.048 125.913 122.820 0.075 0.000 2.477 132 A HA 0.132 4.409 4.320 -0.072 0.000 0.246 132 A C 0.834 178.521 177.584 0.172 0.000 1.078 132 A CA 0.077 52.205 52.037 0.152 0.000 0.770 132 A CB 0.417 19.521 19.000 0.172 0.000 1.011 132 A HN 0.977 nan 8.150 nan 0.000 0.494 133 T N 2.363 117.015 114.554 0.163 0.000 2.867 133 T HA -0.030 4.276 4.350 -0.072 0.000 0.268 133 T C 1.363 176.162 174.700 0.165 0.000 1.057 133 T CA 1.560 63.745 62.100 0.142 0.000 1.136 133 T CB -0.127 68.805 68.868 0.106 0.000 0.874 133 T HN 0.901 nan 8.240 nan 0.000 0.466 134 G N 2.912 111.840 108.800 0.213 0.000 3.213 134 G HA2 0.238 4.154 3.960 -0.072 0.000 0.263 134 G HA3 0.238 4.154 3.960 -0.072 0.000 0.263 134 G C -0.720 174.324 174.900 0.239 0.000 0.829 134 G CA -0.521 44.689 45.100 0.184 0.000 1.983 134 G HN 0.199 nan 8.290 nan 0.000 0.616 135 D N 0.322 120.855 120.400 0.222 0.000 2.472 135 D HA 0.112 4.709 4.640 -0.072 0.000 0.237 135 D C 0.325 176.687 176.300 0.103 0.000 1.141 135 D CA 0.428 54.566 54.000 0.229 0.000 0.875 135 D CB 2.024 42.927 40.800 0.172 0.000 1.192 135 D HN 0.048 nan 8.370 nan 0.000 0.450 136 V N 3.522 123.475 119.914 0.065 0.000 2.398 136 V HA 0.225 4.302 4.120 -0.072 0.000 0.286 136 V C 0.444 176.505 176.094 -0.056 0.000 1.026 136 V CA -0.880 61.383 62.300 -0.062 0.000 0.868 136 V CB 1.508 33.216 31.823 -0.192 0.000 0.982 136 V HN 0.442 nan 8.190 nan 0.000 0.443 137 N N 4.760 123.423 118.700 -0.062 0.000 2.408 137 N HA 0.506 5.203 4.740 -0.072 0.000 0.280 137 N C -1.230 174.217 175.510 -0.105 0.000 1.002 137 N CA -0.491 52.522 53.050 -0.062 0.000 0.907 137 N CB 1.571 40.042 38.487 -0.026 0.000 1.161 137 N HN 0.608 nan 8.380 nan 0.000 0.488 138 I N 4.840 125.327 120.570 -0.137 0.000 2.359 138 I HA 0.292 4.418 4.170 -0.072 0.000 0.284 138 I C -2.260 173.813 176.117 -0.074 0.000 1.018 138 I CA -2.120 59.070 61.300 -0.183 0.000 1.173 138 I CB 1.796 39.566 38.000 -0.384 0.000 1.326 138 I HN 0.271 nan 8.210 nan 0.000 0.462 139 P HA 0.165 nan 4.420 nan 0.000 0.276 139 P C 0.761 178.072 177.300 0.017 0.000 1.235 139 P CA -0.217 62.883 63.100 0.001 0.000 0.772 139 P CB 0.866 32.571 31.700 0.008 0.000 0.871 140 L N 1.935 123.181 121.223 0.040 0.000 2.217 140 L HA -0.127 4.170 4.340 -0.072 0.000 0.211 140 L C 2.133 179.022 176.870 0.031 0.000 1.107 140 L CA 1.576 56.452 54.840 0.059 0.000 0.783 140 L CB -0.784 41.346 42.059 0.120 0.000 0.919 140 L HN 0.429 nan 8.230 nan 0.000 0.442 141 S N -0.708 115.008 115.700 0.028 0.000 2.474 141 S HA -0.144 4.283 4.470 -0.072 0.000 0.235 141 S C 2.101 176.707 174.600 0.011 0.000 0.997 141 S CA 0.985 59.197 58.200 0.020 0.000 0.949 141 S CB -0.392 62.821 63.200 0.022 0.000 0.766 141 S HN 0.540 nan 8.310 nan 0.000 0.517 142 S N 1.706 117.412 115.700 0.010 0.000 2.453 142 S HA 0.147 4.574 4.470 -0.072 0.000 0.231 142 S C 1.758 176.345 174.600 -0.022 0.000 1.005 142 S CA 0.431 58.640 58.200 0.014 0.000 0.949 142 S CB -0.740 62.486 63.200 0.043 0.000 0.774 142 S HN 0.549 nan 8.310 nan 0.000 0.510 143 L N 2.195 123.363 121.223 -0.092 0.000 2.109 143 L HA -0.036 4.260 4.340 -0.072 0.000 0.207 143 L C 3.102 179.879 176.870 -0.156 0.000 1.086 143 L CA 1.281 55.930 54.840 -0.319 0.000 0.760 143 L CB -0.800 40.881 42.059 -0.630 0.000 0.910 143 L HN 0.584 nan 8.230 nan 0.000 0.437 144 S N 0.057 115.742 115.700 -0.026 0.000 2.419 144 S HA -0.200 4.227 4.470 -0.072 0.000 0.233 144 S C 1.793 176.447 174.600 0.090 0.000 1.016 144 S CA 0.981 59.227 58.200 0.076 0.000 0.974 144 S CB -0.256 62.981 63.200 0.061 0.000 0.786 144 S HN 0.379 nan 8.310 nan 0.000 0.492 145 K N 0.383 120.816 120.400 0.055 0.000 2.459 145 K HA 0.289 4.566 4.320 -0.072 0.000 0.193 145 K C 0.725 177.366 176.600 0.068 0.000 1.030 145 K CA 0.068 56.388 56.287 0.055 0.000 1.026 145 K CB -0.061 32.459 32.500 0.034 0.000 0.809 145 K HN 0.498 nan 8.250 nan 0.000 0.504 146 M N 1.902 121.560 119.600 0.095 0.000 2.211 146 M HA 0.073 4.510 4.480 -0.072 0.000 0.356 146 M C -0.343 176.068 176.300 0.184 0.000 1.216 146 M CA -0.360 55.008 55.300 0.114 0.000 1.134 146 M CB 0.744 33.395 32.600 0.086 0.000 1.564 146 M HN -0.176 nan 8.290 nan 0.000 0.463 147 K N 4.711 125.161 120.400 0.084 0.000 2.412 147 K HA 0.121 4.398 4.320 -0.072 0.000 0.281 147 K C -0.777 175.833 176.600 0.017 0.000 1.027 147 K CA 0.150 56.463 56.287 0.044 0.000 0.989 147 K CB 0.654 33.156 32.500 0.004 0.000 0.935 147 K HN 0.638 nan 8.250 nan 0.000 0.475 148 K N 1.836 122.196 120.400 -0.065 0.000 2.090 148 K HA 0.116 4.393 4.320 -0.072 0.000 0.250 148 K C 0.219 176.750 176.600 -0.115 0.000 1.004 148 K CA -0.619 55.550 56.287 -0.196 0.000 0.919 148 K CB 1.008 33.300 32.500 -0.348 0.000 1.045 148 K HN 0.759 nan 8.250 nan 0.000 0.471 149 T N -2.194 112.291 114.554 -0.115 0.000 2.748 149 T HA -0.057 4.250 4.350 -0.072 0.000 0.304 149 T C 1.587 176.221 174.700 -0.111 0.000 1.041 149 T CA -0.028 62.024 62.100 -0.080 0.000 1.033 149 T CB 0.639 69.451 68.868 -0.093 0.000 0.995 149 T HN 0.756 nan 8.240 nan 0.000 0.536 150 T N -1.662 112.836 114.554 -0.094 0.000 2.929 150 T HA -0.117 4.189 4.350 -0.072 0.000 0.271 150 T C 1.117 175.749 174.700 -0.113 0.000 1.085 150 T CA 1.146 63.192 62.100 -0.091 0.000 1.125 150 T CB -0.543 68.282 68.868 -0.072 0.000 0.874 150 T HN 0.826 nan 8.240 nan 0.000 0.494 151 D N 0.721 121.031 120.400 -0.150 0.000 2.342 151 D HA 0.242 4.839 4.640 -0.072 0.000 0.221 151 D C 1.402 177.592 176.300 -0.184 0.000 1.101 151 D CA 0.266 54.166 54.000 -0.166 0.000 0.837 151 D CB -0.615 40.063 40.800 -0.203 0.000 0.938 151 D HN 0.596 nan 8.370 nan 0.000 0.508 152 G N 0.475 109.163 108.800 -0.188 0.000 2.137 152 G HA2 -0.225 3.692 3.960 -0.072 0.000 0.237 152 G HA3 -0.225 3.692 3.960 -0.072 0.000 0.237 152 G C -0.114 174.614 174.900 -0.286 0.000 1.002 152 G CA 0.202 45.175 45.100 -0.213 0.000 0.702 152 G HN 0.394 nan 8.290 nan 0.000 0.515 153 L N -0.851 120.197 121.223 -0.292 0.000 2.334 153 L HA 0.650 4.947 4.340 -0.072 0.000 0.270 153 L C 0.180 176.877 176.870 -0.288 0.000 1.018 153 L CA -1.513 53.176 54.840 -0.250 0.000 0.811 153 L CB 1.175 43.097 42.059 -0.229 0.000 1.271 153 L HN 0.083 nan 8.230 nan 0.000 0.443 154 Y N -0.071 120.271 120.300 0.070 0.000 2.341 154 Y HA 0.242 4.748 4.550 -0.073 0.000 0.340 154 Y C 0.117 175.993 175.900 -0.040 0.000 0.997 154 Y CA -0.253 57.845 58.100 -0.003 0.000 1.149 154 Y CB 0.606 39.116 38.460 0.083 0.000 1.171 154 Y HN 0.449 nan 8.280 nan 0.000 0.494 155 H N 4.738 123.682 119.070 -0.211 0.000 2.556 155 H HA 0.389 4.902 4.556 -0.073 0.000 0.310 155 H C -1.480 173.489 175.328 -0.599 0.000 1.057 155 H CA -0.803 55.017 56.048 -0.379 0.000 1.264 155 H CB 0.509 30.165 29.762 -0.176 0.000 1.404 155 H HN 0.547 nan 8.280 nan 0.000 0.462 156 F N 2.603 122.553 119.950 -0.000 0.000 2.480 156 F HA 0.207 4.690 4.527 -0.073 0.000 0.329 156 F C 0.152 175.896 175.800 -0.094 0.000 1.091 156 F CA -0.739 57.232 58.000 -0.049 0.000 0.972 156 F CB 1.939 41.007 39.000 0.112 0.000 1.150 156 F HN 0.507 nan 8.300 nan 0.000 0.467 157 Q N 3.053 122.825 119.800 -0.045 0.000 2.368 157 Q HA 0.543 4.840 4.340 -0.072 0.000 0.263 157 Q C -1.738 174.159 176.000 -0.172 0.000 1.009 157 Q CA -0.502 55.244 55.803 -0.095 0.000 0.818 157 Q CB 1.516 30.159 28.738 -0.157 0.000 1.239 157 Q HN 0.586 nan 8.270 nan 0.000 0.464 158 V N 4.401 124.103 119.914 -0.353 0.000 2.472 158 V HA 0.464 4.540 4.120 -0.072 0.000 0.290 158 V C -0.280 175.431 176.094 -0.637 0.000 1.037 158 V CA -0.523 61.448 62.300 -0.548 0.000 0.908 158 V CB 1.642 32.990 31.823 -0.790 0.000 0.985 158 V HN 0.703 nan 8.190 nan 0.000 0.454 159 K N 3.600 123.660 120.400 -0.566 0.000 2.316 159 K HA 0.653 4.930 4.320 -0.072 0.000 0.251 159 K C -1.863 174.448 176.600 -0.482 0.000 0.934 159 K CA -0.718 55.333 56.287 -0.393 0.000 0.802 159 K CB 2.436 34.679 32.500 -0.429 0.000 1.171 159 K HN 0.568 nan 8.250 nan 0.000 0.426 160 Y N 0.598 121.005 120.300 0.178 0.000 2.338 160 Y HA 0.090 4.591 4.550 -0.081 0.000 0.333 160 Y C -0.290 175.809 175.900 0.331 0.000 0.968 160 Y CA -1.096 57.141 58.100 0.228 0.000 1.123 160 Y CB 1.490 40.057 38.460 0.178 0.000 1.165 160 Y HN 0.548 nan 8.280 nan 0.000 0.452 161 D N 3.932 124.516 120.400 0.307 0.000 2.342 161 D HA 0.053 4.650 4.640 -0.072 0.000 0.260 161 D C 0.591 176.920 176.300 0.047 0.000 1.278 161 D CA 0.450 54.441 54.000 -0.014 0.000 0.910 161 D CB 0.871 41.668 40.800 -0.006 0.000 1.079 161 D HN 0.685 nan 8.370 nan 0.000 0.496 162 L N 2.732 123.955 121.223 -0.001 0.000 2.551 162 L HA -0.019 4.278 4.340 -0.072 0.000 0.228 162 L C 1.135 178.000 176.870 -0.007 0.000 1.153 162 L CA 0.401 55.278 54.840 0.063 0.000 0.851 162 L CB 0.013 42.112 42.059 0.066 0.000 0.959 162 L HN 0.313 nan 8.230 nan 0.000 0.451 163 D N 0.299 120.669 120.400 -0.049 0.000 2.340 163 D HA 0.027 4.623 4.640 -0.072 0.000 0.220 163 D C 0.486 176.784 176.300 -0.003 0.000 1.039 163 D CA 0.601 54.577 54.000 -0.040 0.000 0.866 163 D CB 0.325 41.087 40.800 -0.063 0.000 0.913 163 D HN 0.256 nan 8.370 nan 0.000 0.523 164 K N 1.346 121.763 120.400 0.028 0.000 2.419 164 K HA 0.304 4.580 4.320 -0.072 0.000 0.244 164 K C -0.547 176.104 176.600 0.085 0.000 1.045 164 K CA -0.397 55.922 56.287 0.054 0.000 1.004 164 K CB 1.605 34.144 32.500 0.066 0.000 1.376 164 K HN -0.156 nan 8.250 nan 0.000 0.460 165 I N 1.682 122.293 120.570 0.067 0.000 2.569 165 I HA 0.264 4.391 4.170 -0.072 0.000 0.296 165 I C 0.196 176.357 176.117 0.073 0.000 1.028 165 I CA -1.051 60.296 61.300 0.079 0.000 1.082 165 I CB 1.609 39.643 38.000 0.057 0.000 1.264 165 I HN 0.411 nan 8.210 nan 0.000 0.429 166 N N 3.544 122.298 118.700 0.090 0.000 2.399 166 N HA 0.100 4.797 4.740 -0.072 0.000 0.250 166 N C 0.005 175.563 175.510 0.079 0.000 1.272 166 N CA 0.222 53.324 53.050 0.088 0.000 0.928 166 N CB 0.320 38.875 38.487 0.113 0.000 1.158 166 N HN 0.478 nan 8.380 nan 0.000 0.463 167 D N -0.604 119.836 120.400 0.067 0.000 3.041 167 D HA -0.139 4.458 4.640 -0.072 0.000 0.220 167 D C 0.680 177.006 176.300 0.045 0.000 1.157 167 D CA 1.403 55.439 54.000 0.060 0.000 0.876 167 D CB -1.550 39.300 40.800 0.083 0.000 1.107 167 D HN 0.884 nan 8.370 nan 0.000 0.422 168 G N -0.254 108.568 108.800 0.036 0.000 2.187 168 G HA2 -0.406 3.510 3.960 -0.072 0.000 0.261 168 G HA3 -0.406 3.510 3.960 -0.072 0.000 0.261 168 G C 0.270 175.181 174.900 0.018 0.000 1.000 168 G CA 0.952 46.067 45.100 0.024 0.000 0.718 168 G HN 0.492 nan 8.290 nan 0.000 0.519 169 K N -0.342 120.073 120.400 0.026 0.000 2.218 169 K HA 0.528 4.804 4.320 -0.072 0.000 0.276 169 K C -0.008 176.590 176.600 -0.004 0.000 1.022 169 K CA -0.476 55.819 56.287 0.013 0.000 0.946 169 K CB 1.976 34.491 32.500 0.026 0.000 1.000 169 K HN 0.029 nan 8.250 nan 0.000 0.468 170 V N 4.792 124.691 119.914 -0.024 0.000 2.444 170 V HA 0.240 4.317 4.120 -0.072 0.000 0.294 170 V C -0.339 175.712 176.094 -0.072 0.000 1.022 170 V CA -0.847 61.428 62.300 -0.041 0.000 0.850 170 V CB 1.370 33.169 31.823 -0.039 0.000 0.992 170 V HN 0.600 nan 8.190 nan 0.000 0.426 171 L N 5.564 126.730 121.223 -0.095 0.000 2.282 171 L HA 0.362 4.659 4.340 -0.072 0.000 0.287 171 L C 1.047 177.831 176.870 -0.143 0.000 1.075 171 L CA -0.149 54.599 54.840 -0.153 0.000 0.839 171 L CB 1.022 42.947 42.059 -0.222 0.000 1.219 171 L HN 0.832 nan 8.230 nan 0.000 0.434 172 T N -0.470 114.005 114.554 -0.131 0.000 2.788 172 T HA 0.299 4.606 4.350 -0.072 0.000 0.287 172 T C 1.427 176.037 174.700 -0.151 0.000 1.007 172 T CA -0.008 62.020 62.100 -0.120 0.000 1.005 172 T CB 1.574 70.385 68.868 -0.095 0.000 1.012 172 T HN 0.547 nan 8.240 nan 0.000 0.530 173 A N 1.394 124.134 122.820 -0.134 0.000 1.986 173 A HA -0.103 4.174 4.320 -0.072 0.000 0.220 173 A C 2.065 179.551 177.584 -0.164 0.000 1.171 173 A CA 1.488 53.432 52.037 -0.155 0.000 0.640 173 A CB -0.796 18.133 19.000 -0.119 0.000 0.811 173 A HN 0.839 nan 8.150 nan 0.000 0.451 174 N N -0.583 118.038 118.700 -0.131 0.000 2.230 174 N HA 0.045 4.742 4.740 -0.072 0.000 0.202 174 N C -0.424 175.014 175.510 -0.121 0.000 1.119 174 N CA 0.210 53.190 53.050 -0.118 0.000 0.851 174 N CB 0.175 38.611 38.487 -0.086 0.000 0.990 174 N HN 0.240 nan 8.380 nan 0.000 0.497 175 T N 1.436 115.904 114.554 -0.143 0.000 2.817 175 T HA 0.120 4.426 4.350 -0.072 0.000 0.295 175 T C 0.663 175.273 174.700 -0.150 0.000 0.958 175 T CA -0.052 61.962 62.100 -0.143 0.000 1.157 175 T CB 1.170 69.942 68.868 -0.160 0.000 0.898 175 T HN -0.194 nan 8.240 nan 0.000 0.536 176 V N 6.155 125.998 119.914 -0.118 0.000 2.572 176 V HA 0.142 4.219 4.120 -0.072 0.000 0.291 176 V C 0.429 176.467 176.094 -0.094 0.000 1.039 176 V CA -0.104 62.139 62.300 -0.094 0.000 1.055 176 V CB 0.249 32.032 31.823 -0.066 0.000 0.969 176 V HN 0.669 nan 8.190 nan 0.000 0.482 177 L N 6.182 127.368 121.223 -0.061 0.000 2.283 177 L HA 0.498 4.794 4.340 -0.072 0.000 0.281 177 L C 1.374 178.282 176.870 0.063 0.000 1.033 177 L CA -0.317 54.522 54.840 -0.001 0.000 0.848 177 L CB 0.889 42.948 42.059 0.000 0.000 1.226 177 L HN 0.630 nan 8.230 nan 0.000 0.429 178 R N 1.078 121.621 120.500 0.070 0.000 2.073 178 R HA -0.005 4.291 4.340 -0.072 0.000 0.229 178 R C -0.262 176.079 176.300 0.068 0.000 1.120 178 R CA 1.001 57.151 56.100 0.083 0.000 0.967 178 R CB 0.444 30.835 30.300 0.151 0.000 0.862 178 R HN 0.607 nan 8.270 nan 0.000 0.436 179 D N -0.645 119.809 120.400 0.089 0.000 2.490 179 D HA 0.375 4.972 4.640 -0.072 0.000 0.232 179 D C -0.678 175.640 176.300 0.030 0.000 1.053 179 D CA -0.451 53.556 54.000 0.012 0.000 0.914 179 D CB 2.216 43.034 40.800 0.031 0.000 1.431 179 D HN 0.061 nan 8.370 nan 0.000 0.483 180 I N 0.474 120.968 120.570 -0.127 0.000 2.509 180 I HA 0.317 4.444 4.170 -0.072 0.000 0.293 180 I C -0.328 175.651 176.117 -0.230 0.000 1.020 180 I CA -0.471 60.698 61.300 -0.219 0.000 1.088 180 I CB 2.227 40.145 38.000 -0.136 0.000 1.267 180 I HN 0.014 nan 8.210 nan 0.000 0.430 181 T N 6.572 120.952 114.554 -0.290 0.000 2.848 181 T HA 0.646 4.953 4.350 -0.072 0.000 0.285 181 T C -0.417 174.158 174.700 -0.208 0.000 0.995 181 T CA -0.368 61.642 62.100 -0.151 0.000 0.970 181 T CB 1.568 70.365 68.868 -0.118 0.000 0.976 181 T HN 0.272 nan 8.240 nan 0.000 0.441 182 I N 2.732 123.223 120.570 -0.132 0.000 2.465 182 I HA 0.558 4.684 4.170 -0.072 0.000 0.291 182 I C -0.786 175.176 176.117 -0.257 0.000 1.014 182 I CA -1.059 60.093 61.300 -0.246 0.000 1.093 182 I CB 2.068 39.856 38.000 -0.353 0.000 1.267 182 I HN 0.251 nan 8.210 nan 0.000 0.431 183 V N 6.791 126.511 119.914 -0.323 0.000 2.540 183 V HA 0.360 4.437 4.120 -0.072 0.000 0.302 183 V C -0.218 175.711 176.094 -0.276 0.000 1.035 183 V CA -0.694 61.334 62.300 -0.455 0.000 0.873 183 V CB 2.186 33.376 31.823 -1.055 0.000 0.992 183 V HN 0.394 nan 8.190 nan 0.000 0.428 184 V N 4.625 124.453 119.914 -0.144 0.000 2.257 184 V HA 0.624 4.700 4.120 -0.072 0.000 0.269 184 V C 0.610 176.736 176.094 0.054 0.000 1.040 184 V CA -0.429 61.865 62.300 -0.010 0.000 0.813 184 V CB 0.949 32.871 31.823 0.166 0.000 1.065 184 V HN 0.955 nan 8.190 nan 0.000 0.457 185 A N 2.900 125.710 122.820 -0.017 0.000 2.302 185 A HA 0.581 4.857 4.320 -0.072 0.000 0.285 185 A C -0.099 177.406 177.584 -0.131 0.000 1.105 185 A CA -0.390 51.648 52.037 0.002 0.000 0.816 185 A CB 0.665 19.753 19.000 0.148 0.000 1.067 185 A HN 0.695 nan 8.150 nan 0.000 0.489 186 D N 1.273 121.446 120.400 -0.378 0.000 2.316 186 D HA 0.413 5.010 4.640 -0.072 0.000 0.245 186 D C 0.514 176.657 176.300 -0.262 0.000 1.171 186 D CA 0.267 53.859 54.000 -0.679 0.000 0.856 186 D CB 0.901 41.059 40.800 -1.070 0.000 1.090 186 D HN 0.500 nan 8.370 nan 0.000 0.476 187 G N 3.679 112.378 108.800 -0.167 0.000 3.714 187 G HA2 0.091 4.008 3.960 -0.072 0.000 0.276 187 G HA3 0.091 4.008 3.960 -0.072 0.000 0.276 187 G C 0.178 175.046 174.900 -0.053 0.000 1.058 187 G CA -0.629 44.431 45.100 -0.068 0.000 1.700 187 G HN 0.696 nan 8.290 nan 0.000 0.605 188 N N 0.050 118.713 118.700 -0.060 0.000 2.721 188 N HA -0.206 4.490 4.740 -0.072 0.000 0.249 188 N C 0.759 176.267 175.510 -0.002 0.000 1.072 188 N CA 1.283 54.318 53.050 -0.025 0.000 0.710 188 N CB -1.166 37.317 38.487 -0.006 0.000 0.993 188 N HN 0.755 nan 8.380 nan 0.000 0.547 189 S N 0.044 115.736 115.700 -0.013 0.000 2.745 189 S HA 0.503 4.930 4.470 -0.072 0.000 0.292 189 S C 0.482 175.154 174.600 0.121 0.000 1.133 189 S CA -0.425 57.812 58.200 0.062 0.000 0.998 189 S CB 2.006 65.262 63.200 0.093 0.000 1.087 189 S HN 0.178 nan 8.310 nan 0.000 0.551 190 D N -0.137 120.357 120.400 0.155 0.000 2.643 190 D HA 0.165 4.761 4.640 -0.072 0.000 0.244 190 D C -0.366 176.058 176.300 0.206 0.000 1.257 190 D CA -0.579 53.517 54.000 0.158 0.000 0.831 190 D CB -0.809 40.044 40.800 0.089 0.000 1.043 190 D HN 0.373 nan 8.370 nan 0.000 0.488 191 F N 1.929 122.011 119.950 0.220 0.000 2.529 191 F HA 0.400 4.885 4.527 -0.070 0.000 0.365 191 F C -0.041 175.863 175.800 0.174 0.000 1.102 191 F CA -0.191 57.947 58.000 0.230 0.000 1.271 191 F CB 0.759 39.977 39.000 0.364 0.000 1.120 191 F HN 0.170 nan 8.300 nan 0.000 0.579 192 A N 3.992 126.378 122.820 -0.723 0.000 2.486 192 A HA 0.847 5.124 4.320 -0.072 0.000 0.300 192 A C -0.303 176.746 177.584 -0.892 0.000 1.048 192 A CA 0.102 51.834 52.037 -0.508 0.000 0.696 192 A CB 1.245 20.117 19.000 -0.212 0.000 1.278 192 A HN 1.628 nan 8.150 nan 0.000 0.405 193 G N -0.250 108.309 108.800 -0.402 0.000 2.332 193 G HA2 0.488 4.405 3.960 -0.072 0.000 0.265 193 G HA3 0.488 4.405 3.960 -0.072 0.000 0.265 193 G C -0.738 174.197 174.900 0.059 0.000 1.329 193 G CA 0.081 45.053 45.100 -0.213 0.000 0.949 193 G HN 1.184 nan 8.290 nan 0.000 0.476 194 T N 1.313 115.894 114.554 0.044 0.000 2.824 194 T HA 0.705 5.012 4.350 -0.072 0.000 0.280 194 T C 0.202 174.751 174.700 -0.253 0.000 0.995 194 T CA -0.158 61.828 62.100 -0.191 0.000 1.009 194 T CB 1.338 70.031 68.868 -0.292 0.000 0.955 194 T HN 0.523 nan 8.240 nan 0.000 0.452 195 M N 2.570 121.717 119.600 -0.756 0.000 2.598 195 M HA 0.585 5.021 4.480 -0.072 0.000 0.317 195 M C -1.504 174.097 176.300 -1.165 0.000 1.179 195 M CA -0.862 53.890 55.300 -0.913 0.000 0.936 195 M CB 2.021 33.918 32.600 -1.170 0.000 1.713 195 M HN 0.663 nan 8.290 nan 0.000 0.460 196 Y N 1.093 120.993 120.300 -0.667 0.000 2.534 196 Y HA 0.704 5.210 4.550 -0.073 0.000 0.345 196 Y C -1.043 174.797 175.900 -0.099 0.000 1.031 196 Y CA -1.145 56.730 58.100 -0.374 0.000 1.022 196 Y CB 1.684 40.023 38.460 -0.201 0.000 1.292 196 Y HN 0.476 nan 8.280 nan 0.000 0.459 197 L N 2.461 123.744 121.223 0.099 0.000 2.362 197 L HA 0.671 4.967 4.340 -0.072 0.000 0.271 197 L C -1.171 175.809 176.870 0.184 0.000 1.002 197 L CA -0.564 54.372 54.840 0.160 0.000 0.818 197 L CB 2.131 44.156 42.059 -0.056 0.000 1.298 197 L HN 0.643 nan 8.230 nan 0.000 0.420 198 D N 0.581 121.185 120.400 0.340 0.000 2.583 198 D HA 0.296 4.893 4.640 -0.072 0.000 0.248 198 D C -0.745 175.757 176.300 0.337 0.000 1.209 198 D CA -0.495 53.757 54.000 0.419 0.000 0.848 198 D CB 1.603 42.619 40.800 0.360 0.000 1.431 198 D HN 0.558 nan 8.370 nan 0.000 0.436 199 N N 0.268 119.118 118.700 0.249 0.000 2.740 199 N HA -0.195 4.502 4.740 -0.072 0.000 0.248 199 N C -0.495 175.126 175.510 0.185 0.000 1.062 199 N CA 0.330 53.481 53.050 0.169 0.000 0.704 199 N CB -1.276 37.314 38.487 0.171 0.000 0.968 199 N HN 0.364 nan 8.380 nan 0.000 0.547 200 I N 1.454 122.118 120.570 0.156 0.000 2.436 200 I HA 0.156 4.283 4.170 -0.072 0.000 0.289 200 I C 0.902 177.094 176.117 0.125 0.000 1.083 200 I CA 0.213 61.620 61.300 0.178 0.000 1.372 200 I CB 0.155 38.197 38.000 0.071 0.000 1.408 200 I HN 0.221 nan 8.210 nan 0.000 0.516 201 R N 4.690 125.248 120.500 0.097 0.000 2.692 201 R HA 0.508 4.804 4.340 -0.072 0.000 0.269 201 R C -1.774 174.506 176.300 -0.033 0.000 1.030 201 R CA -0.902 55.221 56.100 0.038 0.000 0.882 201 R CB 1.068 31.435 30.300 0.113 0.000 1.250 201 R HN 0.115 nan 8.270 nan 0.000 0.465 202 F N 1.020 121.081 119.950 0.186 0.000 2.375 202 F HA 0.376 4.862 4.527 -0.067 0.000 0.333 202 F C 0.751 176.640 175.800 0.149 0.000 1.104 202 F CA 0.243 58.349 58.000 0.177 0.000 1.149 202 F CB 1.291 40.367 39.000 0.128 0.000 1.190 202 F HN 0.717 nan 8.300 nan 0.000 0.533 203 E N 0.000 120.420 120.200 0.366 0.000 2.725 203 E HA 0.000 4.307 4.350 -0.072 0.000 0.291 203 E CA 0.000 56.553 56.400 0.255 0.000 0.976 203 E CB 0.000 29.810 29.700 0.183 0.000 0.812 203 E HN 0.000 nan 8.360 nan 0.000 0.440