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 1msv_1_A DATA FIRST_RESID 4 DATA SEQUENCE AHFFEGTEKL LEVWFSRQXX XXXXGSGDLR TIPRSEWDIL LKDVQCSIIS DATA SEQUENCE VTKTDKQEAY VLSEASMFVS KRRFILKTCG TTLLLKALVP LLKLARDYSG DATA SEQUENCE FDSIQSFFYS RKNFMKPSHQ GYPHRNFQEE IEFLNAIFPN GAAYCMGRMN DATA SEQUENCE SDCWYLYTLD FPESRVISQP DQTLEILMSE LDPAVMDQFY MKDGVTAKDV DATA SEQUENCE TRESGIRDLI PGSVIDATMF NPCGYSMNGM KSDGTYWTIH ITPEPEFSYV DATA SEQUENCE SFETNLSQTS YDDLIRKVVE VFKPGKFVTT LFVNQSSKCR TVLASPQKIE DATA SEQUENCE GFKRLDCQSA MFNDYNFVFT SFAKK 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.775 177.584 0.318 0.000 1.274 4 A CA 0.000 52.192 52.037 0.259 0.000 0.836 4 A CB 0.000 19.157 19.000 0.262 0.000 0.831 5 H N 0.152 119.351 119.070 0.215 0.000 2.815 5 H HA 0.689 5.244 4.556 -0.002 0.000 0.350 5 H C -1.135 174.381 175.328 0.313 0.000 1.080 5 H CA -0.229 55.963 56.048 0.240 0.000 1.433 5 H CB 0.858 30.768 29.762 0.246 0.000 1.432 5 H HN 1.096 nan 8.280 nan 0.000 0.592 6 F N 3.710 123.576 119.950 -0.140 0.000 2.665 6 F HA 0.481 5.007 4.527 -0.002 0.000 0.308 6 F C -2.454 173.022 175.800 -0.541 0.000 1.112 6 F CA -1.418 56.186 58.000 -0.660 0.000 0.972 6 F CB 1.725 40.498 39.000 -0.379 0.000 1.295 6 F HN 0.547 nan 8.300 nan 0.000 0.440 7 F N 4.272 122.810 119.950 -2.352 0.000 2.574 7 F HA 0.483 5.010 4.527 -0.001 0.000 0.313 7 F C -1.126 173.712 175.800 -1.604 0.000 1.130 7 F CA -0.592 56.595 58.000 -1.355 0.000 0.936 7 F CB 1.647 40.287 39.000 -0.599 0.000 1.219 7 F HN 0.516 nan 8.300 nan 0.000 0.445 8 E N 3.303 122.520 120.200 -1.639 0.000 1.963 8 E HA 0.352 4.701 4.350 -0.002 0.000 0.274 8 E C 0.901 176.976 176.600 -0.874 0.000 1.061 8 E CA 0.297 56.108 56.400 -0.980 0.000 0.847 8 E CB 0.835 30.166 29.700 -0.615 0.000 1.083 8 E HN 0.794 nan 8.360 nan 0.000 0.402 9 G N 3.267 111.807 108.800 -0.433 0.000 2.448 9 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.218 9 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.218 9 G C 0.579 175.300 174.900 -0.299 0.000 1.135 9 G CA 0.188 45.216 45.100 -0.120 0.000 0.784 9 G HN 0.505 nan 8.290 nan 0.000 0.543 10 T N 2.002 116.179 114.554 -0.628 0.000 2.871 10 T HA 0.244 4.593 4.350 -0.002 0.000 0.296 10 T C 0.011 174.688 174.700 -0.038 0.000 0.998 10 T CA 0.467 62.279 62.100 -0.480 0.000 1.162 10 T CB 0.908 69.638 68.868 -0.230 0.000 0.947 10 T HN 0.367 nan 8.240 nan 0.000 0.536 11 E N 2.054 122.289 120.200 0.058 0.000 2.250 11 E HA 0.414 4.763 4.350 -0.002 0.000 0.265 11 E C -0.191 176.442 176.600 0.056 0.000 1.033 11 E CA -0.814 55.619 56.400 0.054 0.000 0.888 11 E CB 1.090 30.808 29.700 0.031 0.000 1.151 11 E HN 0.413 nan 8.360 nan 0.000 0.412 12 K N 1.241 121.660 120.400 0.030 0.000 2.235 12 K HA 0.437 4.756 4.320 -0.002 0.000 0.266 12 K C -1.237 175.360 176.600 -0.004 0.000 0.980 12 K CA -0.844 55.449 56.287 0.009 0.000 0.849 12 K CB 1.161 33.728 32.500 0.112 0.000 1.098 12 K HN 0.188 nan 8.250 nan 0.000 0.445 13 L N 4.458 125.619 121.223 -0.103 0.000 2.356 13 L HA 0.494 4.833 4.340 -0.002 0.000 0.277 13 L C -1.760 175.107 176.870 -0.006 0.000 0.996 13 L CA -0.889 53.930 54.840 -0.035 0.000 0.822 13 L CB 1.434 43.489 42.059 -0.006 0.000 1.256 13 L HN 0.542 nan 8.230 nan 0.000 0.413 14 L N 4.668 125.929 121.223 0.063 0.000 2.356 14 L HA 0.635 4.974 4.340 -0.002 0.000 0.277 14 L C -1.010 175.859 176.870 -0.001 0.000 0.996 14 L CA 0.029 54.920 54.840 0.086 0.000 0.822 14 L CB 1.636 43.833 42.059 0.229 0.000 1.256 14 L HN 0.802 nan 8.230 nan 0.000 0.413 15 E N 4.208 124.376 120.200 -0.053 0.000 2.241 15 E HA 0.657 5.006 4.350 -0.002 0.000 0.263 15 E C -1.990 174.621 176.600 0.017 0.000 0.882 15 E CA -0.660 55.725 56.400 -0.025 0.000 0.769 15 E CB 1.849 31.535 29.700 -0.024 0.000 1.185 15 E HN 0.485 nan 8.360 nan 0.000 0.415 16 V N 4.274 124.197 119.914 0.014 0.000 2.588 16 V HA 0.461 4.580 4.120 -0.002 0.000 0.304 16 V C -1.147 174.841 176.094 -0.177 0.000 1.042 16 V CA -0.783 61.488 62.300 -0.048 0.000 0.877 16 V CB 1.351 33.090 31.823 -0.139 0.000 0.996 16 V HN 0.662 nan 8.190 nan 0.000 0.425 17 W N 3.615 124.805 121.300 -0.185 0.000 2.417 17 W HA 0.746 5.405 4.660 -0.002 0.000 0.315 17 W C -0.445 175.881 176.519 -0.321 0.000 1.045 17 W CA -0.393 56.877 57.345 -0.126 0.000 1.221 17 W CB 1.300 30.772 29.460 0.019 0.000 1.309 17 W HN 0.371 nan 8.180 nan 0.000 0.453 18 F N 2.025 121.945 119.950 -0.049 0.000 2.411 18 F HA 0.683 5.208 4.527 -0.002 0.000 0.324 18 F C 0.922 176.508 175.800 -0.355 0.000 1.086 18 F CA -0.416 57.379 58.000 -0.343 0.000 1.028 18 F CB 1.505 39.933 39.000 -0.953 0.000 1.284 18 F HN 0.244 nan 8.300 nan 0.000 0.501 19 S N 0.082 115.775 115.700 -0.011 0.000 2.615 19 S HA 0.711 5.180 4.470 -0.002 0.000 0.269 19 S C -1.391 173.388 174.600 0.298 0.000 1.161 19 S CA -1.370 56.896 58.200 0.110 0.000 0.817 19 S CB 2.135 65.370 63.200 0.058 0.000 1.131 19 S HN 0.589 nan 8.310 nan 0.000 0.467 20 R N 0.911 121.585 120.500 0.289 0.000 2.439 20 R HA 0.480 4.819 4.340 -0.002 0.000 0.310 20 R C -0.379 176.009 176.300 0.146 0.000 0.955 20 R CA -0.594 55.660 56.100 0.257 0.000 0.853 20 R CB 1.910 32.359 30.300 0.248 0.000 1.171 20 R HN 0.784 nan 8.270 nan 0.000 0.449 29 S N -1.166 114.436 115.700 -0.163 0.000 2.461 29 S HA 0.329 4.798 4.470 -0.002 0.000 0.228 29 S C 1.981 176.497 174.600 -0.141 0.000 1.005 29 S CA 1.281 59.413 58.200 -0.113 0.000 0.942 29 S CB -0.025 63.135 63.200 -0.067 0.000 0.776 29 S HN 2.779 nan 8.310 nan 0.000 0.514 30 G N 0.933 109.535 108.800 -0.331 0.000 2.176 30 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.252 30 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.252 30 G C -0.382 174.483 174.900 -0.058 0.000 1.024 30 G CA 0.328 45.228 45.100 -0.334 0.000 0.755 30 G HN 0.674 nan 8.290 nan 0.000 0.507 31 D N -0.827 119.513 120.400 -0.101 0.000 2.764 31 D HA 0.302 4.941 4.640 -0.002 0.000 0.227 31 D C 1.478 177.871 176.300 0.155 0.000 1.347 31 D CA -0.695 53.394 54.000 0.147 0.000 0.953 31 D CB 1.006 41.873 40.800 0.112 0.000 1.476 31 D HN -0.021 nan 8.370 nan 0.000 0.585 32 L N 2.708 124.132 121.223 0.333 0.000 2.191 32 L HA -0.057 4.282 4.340 -0.002 0.000 0.212 32 L C 2.207 179.246 176.870 0.282 0.000 1.103 32 L CA 0.847 55.877 54.840 0.316 0.000 0.769 32 L CB -0.054 42.258 42.059 0.421 0.000 0.908 32 L HN 0.226 nan 8.230 nan 0.000 0.438 33 R N -0.919 119.730 120.500 0.248 0.000 2.328 33 R HA -0.067 4.272 4.340 -0.002 0.000 0.207 33 R C 1.960 178.354 176.300 0.156 0.000 1.056 33 R CA 0.960 57.201 56.100 0.235 0.000 1.016 33 R CB -0.341 30.071 30.300 0.186 0.000 0.872 33 R HN 0.290 nan 8.270 nan 0.000 0.471 34 T N 1.090 115.699 114.554 0.091 0.000 2.904 34 T HA 0.062 4.411 4.350 -0.002 0.000 0.267 34 T C 0.910 175.557 174.700 -0.089 0.000 1.059 34 T CA 0.436 62.552 62.100 0.028 0.000 1.137 34 T CB 0.022 68.908 68.868 0.031 0.000 0.879 34 T HN 0.108 nan 8.240 nan 0.000 0.467 35 I N 4.583 125.035 120.570 -0.198 0.000 2.752 35 I HA 0.039 4.208 4.170 -0.002 0.000 0.286 35 I C -1.809 174.017 176.117 -0.486 0.000 1.180 35 I CA -1.472 59.435 61.300 -0.655 0.000 1.404 35 I CB 0.146 37.655 38.000 -0.819 0.000 1.389 35 I HN 0.064 nan 8.210 nan 0.000 0.549 36 P HA 0.031 nan 4.420 nan 0.000 0.272 36 P C 0.279 177.476 177.300 -0.171 0.000 1.230 36 P CA -0.458 62.491 63.100 -0.251 0.000 0.788 36 P CB 0.837 32.406 31.700 -0.220 0.000 0.949 37 R N 2.567 123.104 120.500 0.061 0.000 2.117 37 R HA -0.172 4.167 4.340 -0.002 0.000 0.243 37 R C 2.218 178.574 176.300 0.094 0.000 1.143 37 R CA 2.639 58.855 56.100 0.194 0.000 0.968 37 R CB -1.593 28.810 30.300 0.172 0.000 0.863 37 R HN 0.595 nan 8.270 nan 0.000 0.444 38 S N 0.060 115.762 115.700 0.004 0.000 2.383 38 S HA -0.142 4.327 4.470 -0.002 0.000 0.229 38 S C 1.613 176.184 174.600 -0.049 0.000 1.030 38 S CA 1.171 59.366 58.200 -0.009 0.000 1.002 38 S CB -0.350 62.839 63.200 -0.018 0.000 0.829 38 S HN 0.360 nan 8.310 nan 0.000 0.467 39 E N 0.854 120.947 120.200 -0.178 0.000 2.072 39 E HA -0.046 4.303 4.350 -0.002 0.000 0.190 39 E C 1.715 178.208 176.600 -0.178 0.000 0.982 39 E CA 0.914 57.157 56.400 -0.262 0.000 0.803 39 E CB -0.508 28.863 29.700 -0.548 0.000 0.755 39 E HN 0.809 nan 8.360 nan 0.000 0.453 40 W N 1.793 123.036 121.300 -0.096 0.000 2.363 40 W HA -0.153 4.506 4.660 -0.002 0.000 0.296 40 W C 1.937 178.418 176.519 -0.064 0.000 1.212 40 W CA 0.452 57.737 57.345 -0.101 0.000 1.260 40 W CB -0.028 29.334 29.460 -0.163 0.000 1.131 40 W HN 0.026 nan 8.180 nan 0.000 0.530 41 D N 0.195 120.705 120.400 0.184 0.000 2.117 41 D HA -0.184 4.455 4.640 -0.002 0.000 0.197 41 D C 2.084 178.432 176.300 0.080 0.000 0.987 41 D CA 1.314 55.381 54.000 0.112 0.000 0.829 41 D CB -0.392 40.457 40.800 0.082 0.000 0.961 41 D HN 0.051 nan 8.370 nan 0.000 0.460 42 I N 0.770 121.374 120.570 0.056 0.000 2.233 42 I HA -0.149 4.020 4.170 -0.002 0.000 0.243 42 I C 2.613 178.763 176.117 0.055 0.000 1.093 42 I CA 0.512 61.835 61.300 0.039 0.000 1.380 42 I CB -1.051 36.957 38.000 0.013 0.000 1.067 42 I HN 0.049 nan 8.210 nan 0.000 0.413 43 L N 0.524 121.791 121.223 0.074 0.000 2.012 43 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 43 L C 2.523 179.461 176.870 0.113 0.000 1.073 43 L CA 1.590 56.492 54.840 0.102 0.000 0.748 43 L CB -0.151 42.006 42.059 0.162 0.000 0.891 43 L HN 0.124 nan 8.230 nan 0.000 0.431 44 L N -0.382 120.915 121.223 0.124 0.000 2.109 44 L HA -0.213 4.126 4.340 -0.002 0.000 0.207 44 L C 2.646 179.552 176.870 0.061 0.000 1.086 44 L CA 1.312 56.205 54.840 0.087 0.000 0.760 44 L CB -0.546 41.554 42.059 0.068 0.000 0.910 44 L HN 0.282 nan 8.230 nan 0.000 0.437 45 K N 0.188 120.622 120.400 0.058 0.000 2.097 45 K HA -0.201 4.118 4.320 -0.002 0.000 0.206 45 K C 1.553 178.176 176.600 0.039 0.000 1.049 45 K CA 1.479 57.792 56.287 0.043 0.000 0.933 45 K CB 0.029 32.553 32.500 0.040 0.000 0.717 45 K HN 0.260 nan 8.250 nan 0.000 0.442 46 D N 0.246 120.673 120.400 0.044 0.000 2.263 46 D HA -0.113 4.526 4.640 -0.002 0.000 0.208 46 D C 1.330 177.654 176.300 0.041 0.000 0.971 46 D CA 1.265 55.290 54.000 0.041 0.000 0.867 46 D CB 0.304 41.131 40.800 0.045 0.000 0.929 46 D HN 0.242 nan 8.370 nan 0.000 0.492 47 V N -1.960 117.979 119.914 0.043 0.000 3.177 47 V HA 0.188 4.307 4.120 -0.002 0.000 0.342 47 V C -0.022 176.085 176.094 0.022 0.000 1.379 47 V CA -0.406 61.915 62.300 0.035 0.000 1.191 47 V CB 0.211 32.059 31.823 0.043 0.000 1.167 47 V HN -0.117 nan 8.190 nan 0.000 0.471 48 Q N -1.211 118.603 119.800 0.024 0.000 2.478 48 Q HA -0.189 4.150 4.340 -0.002 0.000 0.286 48 Q C -0.024 175.985 176.000 0.015 0.000 1.299 48 Q CA 1.108 56.922 55.803 0.018 0.000 0.826 48 Q CB -2.717 26.028 28.738 0.012 0.000 1.199 48 Q HN 0.836 nan 8.270 nan 0.000 0.451 49 C N 0.150 119.463 119.300 0.021 0.000 2.779 49 C HA 0.897 5.355 4.460 -0.002 0.000 0.314 49 C C 0.465 175.470 174.990 0.026 0.000 1.231 49 C CA 0.022 59.050 59.018 0.016 0.000 1.652 49 C CB 2.322 30.068 27.740 0.010 0.000 2.198 49 C HN 0.628 nan 8.230 nan 0.000 0.483 50 S N 0.273 115.989 115.700 0.026 0.000 2.556 50 S HA 0.712 5.181 4.470 -0.002 0.000 0.271 50 S C -1.241 173.383 174.600 0.041 0.000 1.135 50 S CA -0.610 57.613 58.200 0.037 0.000 0.858 50 S CB 0.617 63.842 63.200 0.041 0.000 1.114 50 S HN 0.586 nan 8.310 nan 0.000 0.468 51 I N 2.574 123.175 120.570 0.052 0.000 2.396 51 I HA 0.242 4.411 4.170 -0.002 0.000 0.289 51 I C 0.740 176.895 176.117 0.064 0.000 1.056 51 I CA -0.420 60.922 61.300 0.069 0.000 1.365 51 I CB 0.515 38.586 38.000 0.119 0.000 1.407 51 I HN 0.700 nan 8.210 nan 0.000 0.509 52 I N 3.294 123.897 120.570 0.055 0.000 2.556 52 I HA 0.007 4.176 4.170 -0.002 0.000 0.251 52 I C 1.069 177.185 176.117 -0.000 0.000 1.105 52 I CA 0.805 62.124 61.300 0.032 0.000 1.436 52 I CB 0.204 38.227 38.000 0.039 0.000 1.139 52 I HN 0.551 nan 8.210 nan 0.000 0.438 53 S N -0.656 115.033 115.700 -0.019 0.000 2.607 53 S HA 0.643 5.111 4.470 -0.002 0.000 0.273 53 S C -1.474 173.052 174.600 -0.122 0.000 1.148 53 S CA -0.517 57.642 58.200 -0.067 0.000 0.833 53 S CB 2.167 65.309 63.200 -0.096 0.000 1.130 53 S HN -0.064 nan 8.310 nan 0.000 0.470 54 V N 2.513 122.311 119.914 -0.194 0.000 2.711 54 V HA 0.756 4.875 4.120 -0.002 0.000 0.304 54 V C -1.249 174.665 176.094 -0.301 0.000 1.097 54 V CA 0.006 62.074 62.300 -0.386 0.000 0.906 54 V CB 1.890 33.398 31.823 -0.525 0.000 1.015 54 V HN 0.989 nan 8.190 nan 0.000 0.427 55 T N 6.996 121.357 114.554 -0.322 0.000 2.841 55 T HA 0.594 4.943 4.350 -0.002 0.000 0.283 55 T C -0.936 173.647 174.700 -0.194 0.000 1.000 55 T CA -0.681 61.297 62.100 -0.202 0.000 0.977 55 T CB 1.561 70.339 68.868 -0.150 0.000 0.979 55 T HN 0.719 nan 8.240 nan 0.000 0.446 56 K N 1.902 122.230 120.400 -0.121 0.000 2.324 56 K HA 0.719 5.038 4.320 -0.002 0.000 0.253 56 K C -0.115 176.473 176.600 -0.020 0.000 0.932 56 K CA -0.923 55.318 56.287 -0.076 0.000 0.799 56 K CB 2.028 34.486 32.500 -0.069 0.000 1.154 56 K HN 0.751 nan 8.250 nan 0.000 0.425 57 T N -2.469 112.092 114.554 0.012 0.000 2.883 57 T HA 0.244 4.593 4.350 -0.002 0.000 0.284 57 T C 0.420 175.149 174.700 0.047 0.000 1.041 57 T CA -0.769 61.353 62.100 0.037 0.000 1.007 57 T CB 1.118 70.023 68.868 0.062 0.000 1.220 57 T HN 0.319 nan 8.240 nan 0.000 0.552 58 D N -0.010 120.423 120.400 0.055 0.000 2.178 58 D HA -0.010 4.628 4.640 -0.002 0.000 0.201 58 D C 1.627 177.972 176.300 0.075 0.000 0.980 58 D CA 1.210 55.245 54.000 0.060 0.000 0.842 58 D CB 0.092 40.926 40.800 0.058 0.000 0.948 58 D HN 0.559 nan 8.370 nan 0.000 0.472 59 K N -0.445 120.006 120.400 0.084 0.000 2.308 59 K HA 0.085 4.404 4.320 -0.002 0.000 0.197 59 K C 0.816 177.478 176.600 0.102 0.000 1.049 59 K CA 0.221 56.567 56.287 0.099 0.000 0.991 59 K CB 0.587 33.152 32.500 0.108 0.000 0.836 59 K HN 0.267 nan 8.250 nan 0.000 0.500 60 Q N 0.019 119.878 119.800 0.098 0.000 2.575 60 Q HA 0.327 4.666 4.340 -0.002 0.000 0.290 60 Q C -1.736 174.310 176.000 0.076 0.000 0.963 60 Q CA -0.936 54.929 55.803 0.103 0.000 0.783 60 Q CB 1.478 30.291 28.738 0.125 0.000 1.467 60 Q HN -0.121 nan 8.270 nan 0.000 0.402 61 E N 0.412 120.650 120.200 0.062 0.000 2.158 61 E HA 0.654 5.003 4.350 -0.002 0.000 0.271 61 E C -1.294 175.225 176.600 -0.134 0.000 0.911 61 E CA -0.876 55.485 56.400 -0.066 0.000 0.767 61 E CB 2.034 31.702 29.700 -0.054 0.000 1.120 61 E HN 0.597 nan 8.360 nan 0.000 0.405 62 A N 3.726 126.367 122.820 -0.299 0.000 2.288 62 A HA 0.553 4.871 4.320 -0.002 0.000 0.320 62 A C -1.425 175.811 177.584 -0.579 0.000 1.217 62 A CA -0.463 51.271 52.037 -0.505 0.000 0.840 62 A CB 0.284 19.075 19.000 -0.349 0.000 1.179 62 A HN 0.599 nan 8.150 nan 0.000 0.504 63 Y N 1.321 121.272 120.300 -0.582 0.000 2.352 63 Y HA 0.473 5.022 4.550 -0.002 0.000 0.339 63 Y C 0.070 175.759 175.900 -0.351 0.000 0.992 63 Y CA -0.842 57.023 58.100 -0.392 0.000 1.100 63 Y CB 2.197 40.434 38.460 -0.371 0.000 1.192 63 Y HN 0.368 nan 8.280 nan 0.000 0.458 64 V N 5.755 125.619 119.914 -0.084 0.000 2.350 64 V HA 0.333 4.452 4.120 -0.002 0.000 0.276 64 V C 0.021 176.129 176.094 0.024 0.000 1.028 64 V CA -0.544 61.724 62.300 -0.054 0.000 0.860 64 V CB 0.440 32.214 31.823 -0.081 0.000 0.990 64 V HN 0.630 nan 8.190 nan 0.000 0.453 65 L N 2.615 123.866 121.223 0.047 0.000 2.421 65 L HA 0.544 4.883 4.340 -0.002 0.000 0.267 65 L C 0.809 177.748 176.870 0.116 0.000 1.036 65 L CA -0.682 54.190 54.840 0.053 0.000 0.829 65 L CB 1.155 43.211 42.059 -0.005 0.000 1.437 65 L HN 0.510 nan 8.230 nan 0.000 0.488 66 S N 0.335 116.075 115.700 0.066 0.000 2.503 66 S HA 0.060 4.529 4.470 -0.002 0.000 0.317 66 S C 0.269 174.745 174.600 -0.206 0.000 1.162 66 S CA -0.013 58.192 58.200 0.008 0.000 1.124 66 S CB -0.943 62.249 63.200 -0.013 0.000 1.207 66 S HN 0.657 nan 8.310 nan 0.000 0.538 67 E N 0.906 120.876 120.200 -0.383 0.000 2.586 67 E HA -0.251 4.097 4.350 -0.002 0.000 0.259 67 E C -0.127 176.438 176.600 -0.058 0.000 1.107 67 E CA 0.681 56.884 56.400 -0.328 0.000 0.754 67 E CB -1.812 27.556 29.700 -0.554 0.000 1.335 67 E HN 0.696 nan 8.360 nan 0.000 0.411 68 A N -0.287 122.545 122.820 0.019 0.000 2.602 68 A HA 0.824 5.143 4.320 -0.002 0.000 0.290 68 A C -0.735 176.890 177.584 0.068 0.000 1.114 68 A CA -0.359 51.624 52.037 -0.091 0.000 0.683 68 A CB 2.292 21.237 19.000 -0.092 0.000 1.281 68 A HN 0.043 nan 8.150 nan 0.000 0.416 69 S N -0.218 115.466 115.700 -0.026 0.000 2.564 69 S HA 0.797 5.266 4.470 -0.002 0.000 0.274 69 S C -0.903 173.570 174.600 -0.210 0.000 1.124 69 S CA -0.429 57.738 58.200 -0.054 0.000 0.869 69 S CB 1.656 64.929 63.200 0.123 0.000 1.105 69 S HN 0.863 nan 8.310 nan 0.000 0.472 70 M N 2.620 121.976 119.600 -0.406 0.000 2.324 70 M HA 0.621 5.100 4.480 -0.002 0.000 0.288 70 M C -2.326 173.589 176.300 -0.643 0.000 1.097 70 M CA -0.451 54.539 55.300 -0.517 0.000 0.928 70 M CB 1.158 33.400 32.600 -0.597 0.000 1.648 70 M HN 0.650 nan 8.290 nan 0.000 0.460 71 F N 3.758 123.425 119.950 -0.471 0.000 2.529 71 F HA 0.689 5.215 4.527 -0.002 0.000 0.320 71 F C -0.725 174.863 175.800 -0.355 0.000 1.118 71 F CA -0.735 57.050 58.000 -0.359 0.000 0.915 71 F CB 2.161 40.855 39.000 -0.511 0.000 1.161 71 F HN 0.190 nan 8.300 nan 0.000 0.445 72 V N 2.810 122.743 119.914 0.032 0.000 2.483 72 V HA 0.621 4.740 4.120 -0.002 0.000 0.297 72 V C -0.383 175.790 176.094 0.132 0.000 1.027 72 V CA -0.629 61.738 62.300 0.111 0.000 0.855 72 V CB 1.474 33.424 31.823 0.211 0.000 0.995 72 V HN 0.859 nan 8.190 nan 0.000 0.424 73 S N 3.698 119.462 115.700 0.106 0.000 2.823 73 S HA 0.519 4.987 4.470 -0.002 0.000 0.316 73 S C 1.029 175.724 174.600 0.158 0.000 1.116 73 S CA -0.473 57.786 58.200 0.097 0.000 0.911 73 S CB 1.750 64.959 63.200 0.014 0.000 1.276 73 S HN 0.578 nan 8.310 nan 0.000 0.565 74 K N 0.920 121.418 120.400 0.163 0.000 2.020 74 K HA -0.131 4.188 4.320 -0.002 0.000 0.212 74 K C 1.718 178.502 176.600 0.306 0.000 1.050 74 K CA 1.935 58.358 56.287 0.227 0.000 0.929 74 K CB -0.189 32.439 32.500 0.214 0.000 0.714 74 K HN 0.736 nan 8.250 nan 0.000 0.443 75 R N -0.985 119.639 120.500 0.207 0.000 2.549 75 R HA 0.220 4.559 4.340 -0.002 0.000 0.361 75 R C -0.011 176.311 176.300 0.036 0.000 0.969 75 R CA -0.435 55.748 56.100 0.138 0.000 1.158 75 R CB 0.381 30.742 30.300 0.102 0.000 1.456 75 R HN -0.103 nan 8.270 nan 0.000 0.540 76 R N 1.044 121.454 120.500 -0.149 0.000 2.494 76 R HA 0.365 4.704 4.340 -0.002 0.000 0.305 76 R C -1.824 174.410 176.300 -0.110 0.000 0.959 76 R CA -0.577 55.222 56.100 -0.502 0.000 0.864 76 R CB 1.347 30.872 30.300 -1.291 0.000 1.159 76 R HN 0.057 nan 8.270 nan 0.000 0.446 77 F N 5.712 125.557 119.950 -0.175 0.000 2.507 77 F HA 0.572 5.098 4.527 -0.002 0.000 0.325 77 F C -1.232 174.500 175.800 -0.112 0.000 1.116 77 F CA -0.739 57.240 58.000 -0.035 0.000 0.930 77 F CB 1.146 40.265 39.000 0.199 0.000 1.146 77 F HN 0.358 nan 8.300 nan 0.000 0.447 78 I N 7.101 127.187 120.570 -0.807 0.000 2.533 78 I HA 0.429 4.597 4.170 -0.002 0.000 0.290 78 I C -1.735 173.915 176.117 -0.780 0.000 1.056 78 I CA -1.036 59.916 61.300 -0.580 0.000 1.057 78 I CB 2.119 39.887 38.000 -0.387 0.000 1.240 78 I HN 0.472 nan 8.210 nan 0.000 0.423 79 L N 7.308 128.259 121.223 -0.454 0.000 2.439 79 L HA 0.511 4.850 4.340 -0.002 0.000 0.270 79 L C -1.062 175.750 176.870 -0.097 0.000 0.972 79 L CA -0.333 54.331 54.840 -0.293 0.000 0.836 79 L CB 1.548 43.546 42.059 -0.101 0.000 1.255 79 L HN 0.561 nan 8.230 nan 0.000 0.404 80 K N 3.429 123.773 120.400 -0.094 0.000 2.413 80 K HA 0.779 5.097 4.320 -0.002 0.000 0.257 80 K C -1.050 175.478 176.600 -0.121 0.000 0.946 80 K CA -0.237 56.006 56.287 -0.072 0.000 0.823 80 K CB 1.331 33.799 32.500 -0.052 0.000 1.109 80 K HN 0.783 nan 8.250 nan 0.000 0.427 81 T N -0.110 114.392 114.554 -0.088 0.000 2.916 81 T HA 0.703 5.052 4.350 -0.002 0.000 0.292 81 T C 0.253 174.890 174.700 -0.105 0.000 1.064 81 T CA -0.770 61.269 62.100 -0.103 0.000 1.011 81 T CB 0.996 69.825 68.868 -0.065 0.000 1.152 81 T HN 0.843 nan 8.240 nan 0.000 0.510 82 C N -0.733 118.499 119.300 -0.113 0.000 3.312 82 C HA 1.045 5.503 4.460 -0.002 0.000 0.368 82 C C 1.536 176.369 174.990 -0.261 0.000 2.465 82 C CA 0.194 59.118 59.018 -0.157 0.000 1.359 82 C CB 0.538 28.216 27.740 -0.102 0.000 2.896 82 C HN 2.027 nan 8.230 nan 0.000 0.470 83 G N 0.988 109.429 108.800 -0.598 0.000 2.574 83 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.286 83 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.286 83 G C 0.519 175.125 174.900 -0.489 0.000 1.212 83 G CA 1.712 46.341 45.100 -0.785 0.000 0.979 83 G HN 2.329 nan 8.290 nan 0.000 0.557 84 T N -2.055 112.317 114.554 -0.302 0.000 3.176 84 T HA 0.487 4.836 4.350 -0.002 0.000 0.263 84 T C 0.829 175.426 174.700 -0.172 0.000 1.021 84 T CA 1.068 63.023 62.100 -0.241 0.000 0.905 84 T CB 0.067 68.843 68.868 -0.153 0.000 1.057 84 T HN 0.818 nan 8.240 nan 0.000 0.558 85 T N 3.342 117.799 114.554 -0.162 0.000 2.905 85 T HA 0.168 4.517 4.350 -0.002 0.000 0.299 85 T C 0.431 175.044 174.700 -0.144 0.000 1.024 85 T CA 0.087 62.121 62.100 -0.110 0.000 1.151 85 T CB 0.123 68.938 68.868 -0.088 0.000 0.987 85 T HN 0.372 nan 8.240 nan 0.000 0.535 86 L N 5.062 126.252 121.223 -0.054 0.000 2.536 86 L HA 0.251 4.590 4.340 -0.002 0.000 0.242 86 L C 1.821 178.727 176.870 0.061 0.000 1.280 86 L CA -0.181 54.676 54.840 0.027 0.000 1.221 86 L CB -0.357 41.730 42.059 0.048 0.000 1.449 86 L HN 0.684 nan 8.230 nan 0.000 0.405 87 L N 1.087 122.317 121.223 0.012 0.000 2.021 87 L HA -0.260 4.079 4.340 -0.002 0.000 0.215 87 L C 2.236 179.178 176.870 0.120 0.000 1.074 87 L CA 1.794 56.683 54.840 0.082 0.000 0.760 87 L CB 0.009 42.122 42.059 0.089 0.000 0.889 87 L HN 0.550 nan 8.230 nan 0.000 0.433 88 L N -0.449 120.844 121.223 0.117 0.000 2.265 88 L HA -0.231 4.108 4.340 -0.002 0.000 0.215 88 L C 2.335 179.170 176.870 -0.057 0.000 1.117 88 L CA 1.109 55.871 54.840 -0.130 0.000 0.782 88 L CB -0.459 41.213 42.059 -0.644 0.000 0.914 88 L HN 0.279 nan 8.230 nan 0.000 0.441 89 K N -0.102 120.260 120.400 -0.064 0.000 2.504 89 K HA 0.002 4.321 4.320 -0.002 0.000 0.195 89 K C 1.623 178.290 176.600 0.112 0.000 1.036 89 K CA 0.728 57.053 56.287 0.064 0.000 0.984 89 K CB 0.088 32.606 32.500 0.030 0.000 0.788 89 K HN 0.255 nan 8.250 nan 0.000 0.488 90 A N 0.407 123.296 122.820 0.114 0.000 2.348 90 A HA 0.057 4.376 4.320 -0.002 0.000 0.224 90 A C 1.643 179.315 177.584 0.146 0.000 1.227 90 A CA -0.070 52.043 52.037 0.126 0.000 0.885 90 A CB 0.041 19.125 19.000 0.139 0.000 0.933 90 A HN 0.151 nan 8.150 nan 0.000 0.506 91 L N -0.005 121.321 121.223 0.172 0.000 2.005 91 L HA -0.077 4.262 4.340 -0.002 0.000 0.207 91 L C 2.302 179.253 176.870 0.136 0.000 1.072 91 L CA 2.095 57.055 54.840 0.200 0.000 0.744 91 L CB -0.681 41.526 42.059 0.248 0.000 0.895 91 L HN 0.149 nan 8.230 nan 0.000 0.433 92 V N 0.435 120.394 119.914 0.075 0.000 2.287 92 V HA -0.203 3.916 4.120 -0.002 0.000 0.248 92 V C -0.047 176.068 176.094 0.035 0.000 1.053 92 V CA 2.282 64.591 62.300 0.015 0.000 1.027 92 V CB -1.830 29.972 31.823 -0.035 0.000 0.646 92 V HN 0.352 nan 8.190 nan 0.000 0.447 93 P HA -0.150 nan 4.420 nan 0.000 0.218 93 P C 1.881 179.191 177.300 0.015 0.000 1.148 93 P CA 1.156 64.273 63.100 0.027 0.000 0.822 93 P CB -0.043 31.681 31.700 0.040 0.000 0.784 94 L N -0.941 120.306 121.223 0.040 0.000 2.027 94 L HA -0.119 4.220 4.340 -0.002 0.000 0.206 94 L C 2.096 178.990 176.870 0.040 0.000 1.074 94 L CA 1.770 56.611 54.840 0.002 0.000 0.745 94 L CB -1.292 40.760 42.059 -0.012 0.000 0.898 94 L HN -0.132 nan 8.230 nan 0.000 0.433 95 L N -0.341 120.961 121.223 0.132 0.000 2.079 95 L HA -0.244 4.094 4.340 -0.002 0.000 0.210 95 L C 2.657 179.568 176.870 0.068 0.000 1.081 95 L CA 1.716 56.669 54.840 0.187 0.000 0.752 95 L CB -0.697 41.484 42.059 0.203 0.000 0.896 95 L HN 0.362 nan 8.230 nan 0.000 0.433 96 K N 0.691 121.107 120.400 0.026 0.000 2.057 96 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 96 K C 2.151 178.737 176.600 -0.024 0.000 1.050 96 K CA 1.116 57.399 56.287 -0.006 0.000 0.935 96 K CB -0.002 32.490 32.500 -0.013 0.000 0.715 96 K HN 0.231 nan 8.250 nan 0.000 0.439 97 L N 0.305 121.505 121.223 -0.040 0.000 2.093 97 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 97 L C 2.521 179.369 176.870 -0.037 0.000 1.085 97 L CA 1.097 55.919 54.840 -0.030 0.000 0.755 97 L CB -0.460 41.455 42.059 -0.240 0.000 0.904 97 L HN 0.270 nan 8.230 nan 0.000 0.435 98 A N -0.422 122.321 122.820 -0.129 0.000 2.067 98 A HA -0.178 4.140 4.320 -0.002 0.000 0.219 98 A C 2.419 179.922 177.584 -0.135 0.000 1.158 98 A CA 1.196 53.105 52.037 -0.214 0.000 0.661 98 A CB -0.409 18.210 19.000 -0.636 0.000 0.801 98 A HN 0.319 nan 8.150 nan 0.000 0.452 99 R N -0.396 120.059 120.500 -0.074 0.000 2.057 99 R HA -0.071 4.268 4.340 -0.002 0.000 0.224 99 R C 1.191 177.426 176.300 -0.108 0.000 1.136 99 R CA 1.307 57.374 56.100 -0.056 0.000 0.968 99 R CB -0.171 30.119 30.300 -0.018 0.000 0.863 99 R HN 0.381 nan 8.270 nan 0.000 0.433 100 D N -0.590 119.733 120.400 -0.128 0.000 2.178 100 D HA -0.155 4.484 4.640 -0.002 0.000 0.202 100 D C 1.412 177.479 176.300 -0.388 0.000 0.974 100 D CA 1.406 55.248 54.000 -0.264 0.000 0.841 100 D CB -0.050 40.546 40.800 -0.340 0.000 0.953 100 D HN 0.344 nan 8.370 nan 0.000 0.478 101 Y N 0.147 120.339 120.300 -0.179 0.000 2.422 101 Y HA 0.138 4.687 4.550 -0.002 0.000 0.291 101 Y C 2.469 178.235 175.900 -0.223 0.000 1.144 101 Y CA 0.481 58.471 58.100 -0.183 0.000 1.208 101 Y CB 0.158 38.502 38.460 -0.194 0.000 1.195 101 Y HN -0.181 nan 8.280 nan 0.000 0.535 102 S N -1.171 114.439 115.700 -0.149 0.000 2.503 102 S HA 0.202 4.671 4.470 -0.002 0.000 0.217 102 S C 1.642 175.857 174.600 -0.642 0.000 0.999 102 S CA 0.667 58.597 58.200 -0.449 0.000 0.914 102 S CB 0.061 62.886 63.200 -0.625 0.000 0.782 102 S HN 0.670 nan 8.310 nan 0.000 0.520 103 G N 1.443 110.016 108.800 -0.379 0.000 2.143 103 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.248 103 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.248 103 G C -0.191 174.602 174.900 -0.179 0.000 0.991 103 G CA -0.298 44.647 45.100 -0.260 0.000 0.689 103 G HN 0.386 nan 8.290 nan 0.000 0.522 104 F N 1.822 121.736 119.950 -0.061 0.000 2.445 104 F HA 0.393 4.919 4.527 -0.002 0.000 0.359 104 F C 1.415 177.241 175.800 0.043 0.000 1.101 104 F CA -1.118 56.873 58.000 -0.015 0.000 1.177 104 F CB 1.088 39.986 39.000 -0.170 0.000 1.110 104 F HN 0.247 nan 8.300 nan 0.000 0.522 105 D N -0.438 120.143 120.400 0.301 0.000 2.455 105 D HA 0.038 4.677 4.640 -0.002 0.000 0.228 105 D C 0.685 177.133 176.300 0.246 0.000 1.070 105 D CA 0.292 54.422 54.000 0.217 0.000 0.881 105 D CB 0.398 41.280 40.800 0.136 0.000 1.087 105 D HN 0.349 nan 8.370 nan 0.000 0.498 106 S N -0.379 115.477 115.700 0.261 0.000 2.681 106 S HA 0.669 5.137 4.470 -0.002 0.000 0.299 106 S C -0.605 174.118 174.600 0.205 0.000 1.113 106 S CA -0.707 57.607 58.200 0.190 0.000 1.013 106 S CB 1.104 64.364 63.200 0.100 0.000 1.076 106 S HN 0.144 nan 8.310 nan 0.000 0.534 107 I N 2.734 123.339 120.570 0.059 0.000 2.466 107 I HA 0.302 4.471 4.170 -0.002 0.000 0.289 107 I C 0.987 176.922 176.117 -0.303 0.000 1.026 107 I CA -0.372 60.903 61.300 -0.041 0.000 1.078 107 I CB 2.035 40.073 38.000 0.063 0.000 1.249 107 I HN 0.795 nan 8.210 nan 0.000 0.429 108 Q N 3.411 123.098 119.800 -0.187 0.000 2.062 108 Q HA 0.081 4.420 4.340 -0.002 0.000 0.196 108 Q C -0.145 175.764 176.000 -0.151 0.000 0.967 108 Q CA 1.003 56.670 55.803 -0.226 0.000 0.832 108 Q CB 0.543 29.258 28.738 -0.037 0.000 0.899 108 Q HN 0.729 nan 8.270 nan 0.000 0.442 109 S N -0.909 114.825 115.700 0.056 0.000 2.541 109 S HA 0.544 5.012 4.470 -0.002 0.000 0.271 109 S C -1.772 172.868 174.600 0.067 0.000 1.133 109 S CA -0.708 57.545 58.200 0.089 0.000 0.876 109 S CB 1.718 65.020 63.200 0.169 0.000 1.105 109 S HN 0.334 nan 8.310 nan 0.000 0.470 110 F N 2.365 122.037 119.950 -0.464 0.000 2.574 110 F HA 0.773 5.299 4.527 -0.002 0.000 0.313 110 F C -2.289 173.094 175.800 -0.695 0.000 1.130 110 F CA -0.793 56.974 58.000 -0.388 0.000 0.936 110 F CB 0.973 39.769 39.000 -0.340 0.000 1.219 110 F HN 0.555 nan 8.300 nan 0.000 0.445 111 F N 6.566 126.162 119.950 -0.590 0.000 2.585 111 F HA 0.354 4.879 4.527 -0.002 0.000 0.319 111 F C -1.615 173.925 175.800 -0.433 0.000 1.165 111 F CA -0.959 56.818 58.000 -0.371 0.000 0.949 111 F CB 1.558 40.371 39.000 -0.312 0.000 1.218 111 F HN 0.428 nan 8.300 nan 0.000 0.453 112 Y N 3.399 123.642 120.300 -0.095 0.000 2.331 112 Y HA 0.712 5.261 4.550 -0.002 0.000 0.334 112 Y C -0.639 175.283 175.900 0.037 0.000 0.960 112 Y CA -0.846 57.245 58.100 -0.014 0.000 1.130 112 Y CB 1.475 40.024 38.460 0.148 0.000 1.164 112 Y HN 0.630 nan 8.280 nan 0.000 0.458 113 S N 6.109 121.375 115.700 -0.723 0.000 2.638 113 S HA 0.977 5.446 4.470 -0.002 0.000 0.274 113 S C -1.299 172.870 174.600 -0.719 0.000 1.157 113 S CA -1.140 56.606 58.200 -0.757 0.000 0.826 113 S CB 2.843 65.751 63.200 -0.486 0.000 1.139 113 S HN 1.014 nan 8.310 nan 0.000 0.474 114 R N -0.118 119.942 120.500 -0.734 0.000 2.824 114 R HA 0.483 4.821 4.340 -0.002 0.000 0.267 114 R C -1.664 174.427 176.300 -0.347 0.000 1.035 114 R CA -1.038 54.823 56.100 -0.399 0.000 0.887 114 R CB 0.930 30.977 30.300 -0.422 0.000 1.262 114 R HN 0.756 nan 8.270 nan 0.000 0.487 115 K N 1.561 121.941 120.400 -0.033 0.000 2.107 115 K HA 0.161 4.479 4.320 -0.002 0.000 0.251 115 K C -0.190 176.300 176.600 -0.184 0.000 1.012 115 K CA -0.634 55.683 56.287 0.050 0.000 0.920 115 K CB 0.613 33.262 32.500 0.248 0.000 1.033 115 K HN 0.766 nan 8.250 nan 0.000 0.478 116 N N 1.750 120.374 118.700 -0.128 0.000 2.454 116 N HA -0.064 4.674 4.740 -0.002 0.000 0.254 116 N C -0.731 174.737 175.510 -0.069 0.000 1.228 116 N CA 0.291 53.293 53.050 -0.081 0.000 0.900 116 N CB 0.119 38.608 38.487 0.003 0.000 1.089 116 N HN 0.179 nan 8.380 nan 0.000 0.449 117 F N 0.684 120.671 119.950 0.062 0.000 2.382 117 F HA 0.248 4.774 4.527 -0.002 0.000 0.331 117 F C 2.039 177.833 175.800 -0.011 0.000 1.121 117 F CA -0.881 57.117 58.000 -0.004 0.000 1.183 117 F CB 0.528 39.514 39.000 -0.024 0.000 1.207 117 F HN 0.404 nan 8.300 nan 0.000 0.555 118 M N 0.624 120.353 119.600 0.215 0.000 2.200 118 M HA -0.042 4.437 4.480 -0.002 0.000 0.265 118 M C 0.323 176.551 176.300 -0.121 0.000 1.066 118 M CA 1.552 56.904 55.300 0.086 0.000 1.127 118 M CB 0.038 32.757 32.600 0.198 0.000 1.379 118 M HN 0.204 nan 8.290 nan 0.000 0.420 119 K N -0.303 119.968 120.400 -0.216 0.000 2.753 119 K HA 0.289 4.608 4.320 -0.002 0.000 0.185 119 K C -2.302 174.138 176.600 -0.267 0.000 1.071 119 K CA -1.393 54.601 56.287 -0.489 0.000 0.999 119 K CB 0.761 32.530 32.500 -1.218 0.000 1.244 119 K HN -0.118 nan 8.250 nan 0.000 0.594 120 P HA -0.207 nan 4.420 nan 0.000 0.217 120 P C 1.407 178.723 177.300 0.026 0.000 1.148 120 P CA 1.335 64.490 63.100 0.091 0.000 0.828 120 P CB 0.328 32.115 31.700 0.146 0.000 0.783 121 S N -1.894 113.802 115.700 -0.007 0.000 2.447 121 S HA -0.196 4.273 4.470 -0.002 0.000 0.233 121 S C 1.743 176.424 174.600 0.135 0.000 1.006 121 S CA 0.929 59.164 58.200 0.059 0.000 0.957 121 S CB -1.636 61.604 63.200 0.066 0.000 0.773 121 S HN 0.376 nan 8.310 nan 0.000 0.507 122 H N 0.748 119.759 119.070 -0.098 0.000 2.546 122 H HA 0.170 4.725 4.556 -0.002 0.000 0.277 122 H C 0.583 175.840 175.328 -0.117 0.000 1.004 122 H CA 0.215 56.202 56.048 -0.103 0.000 1.231 122 H CB 0.164 29.857 29.762 -0.115 0.000 1.382 122 H HN 0.439 nan 8.280 nan 0.000 0.580 123 Q N 0.786 120.577 119.800 -0.016 0.000 2.312 123 Q HA 0.270 4.608 4.340 -0.002 0.000 0.236 123 Q C 0.546 176.551 176.000 0.009 0.000 0.965 123 Q CA -0.161 55.600 55.803 -0.070 0.000 0.894 123 Q CB 1.616 30.287 28.738 -0.111 0.000 1.225 123 Q HN 0.334 nan 8.270 nan 0.000 0.478 124 G N -0.161 108.651 108.800 0.021 0.000 2.537 124 G HA2 0.336 4.295 3.960 -0.002 0.000 0.323 124 G HA3 0.336 4.295 3.960 -0.002 0.000 0.323 124 G C -1.354 173.596 174.900 0.082 0.000 1.207 124 G CA -0.610 44.525 45.100 0.059 0.000 0.976 124 G HN 0.531 nan 8.290 nan 0.000 0.487 125 Y N 1.621 121.903 120.300 -0.030 0.000 2.702 125 Y HA 0.268 4.817 4.550 -0.002 0.000 0.336 125 Y C -1.414 174.388 175.900 -0.162 0.000 1.235 125 Y CA -0.992 57.058 58.100 -0.083 0.000 1.492 125 Y CB 1.307 39.733 38.460 -0.056 0.000 1.308 125 Y HN 0.269 nan 8.280 nan 0.000 0.589 126 P HA 0.101 nan 4.420 nan 0.000 0.248 126 P C -0.656 176.135 177.300 -0.848 0.000 1.708 126 P CA 0.485 62.763 63.100 -1.372 0.000 1.062 126 P CB 0.081 30.651 31.700 -1.884 0.000 1.562 127 H N -0.221 118.691 119.070 -0.264 0.000 2.486 127 H HA 0.305 4.860 4.556 -0.002 0.000 0.284 127 H C 1.372 176.729 175.328 0.049 0.000 1.103 127 H CA -0.197 55.814 56.048 -0.062 0.000 1.089 127 H CB 0.438 30.199 29.762 -0.002 0.000 1.603 127 H HN 0.188 nan 8.280 nan 0.000 0.557 128 R N 1.156 121.706 120.500 0.084 0.000 2.189 128 R HA -0.052 4.287 4.340 -0.002 0.000 0.218 128 R C -0.136 176.231 176.300 0.111 0.000 1.074 128 R CA 0.861 57.021 56.100 0.101 0.000 0.991 128 R CB 0.135 30.481 30.300 0.077 0.000 0.883 128 R HN 0.454 nan 8.270 nan 0.000 0.457 129 N N -3.435 115.314 118.700 0.082 0.000 3.127 129 N HA -0.056 4.683 4.740 -0.002 0.000 0.239 129 N C -0.319 175.194 175.510 0.005 0.000 1.407 129 N CA -0.713 52.366 53.050 0.048 0.000 0.891 129 N CB -0.117 38.388 38.487 0.029 0.000 1.447 129 N HN -0.261 nan 8.380 nan 0.000 0.507 130 F N 0.470 120.230 119.950 -0.316 0.000 2.171 130 F HA -0.026 4.500 4.527 -0.002 0.000 0.300 130 F C 2.256 177.935 175.800 -0.202 0.000 1.090 130 F CA 1.658 59.416 58.000 -0.403 0.000 1.293 130 F CB -0.158 38.286 39.000 -0.926 0.000 1.013 130 F HN 0.653 nan 8.300 nan 0.000 0.486 131 Q N 0.704 120.379 119.800 -0.208 0.000 2.135 131 Q HA -0.263 4.076 4.340 -0.002 0.000 0.204 131 Q C 2.257 178.135 176.000 -0.203 0.000 0.981 131 Q CA 2.007 57.676 55.803 -0.223 0.000 0.856 131 Q CB -0.421 28.260 28.738 -0.095 0.000 0.902 131 Q HN 0.669 nan 8.270 nan 0.000 0.425 132 E N -0.026 120.088 120.200 -0.143 0.000 2.106 132 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 132 E C 1.576 178.050 176.600 -0.211 0.000 0.984 132 E CA 0.934 57.263 56.400 -0.118 0.000 0.806 132 E CB 0.146 29.803 29.700 -0.072 0.000 0.750 132 E HN 0.413 nan 8.360 nan 0.000 0.458 133 E N 0.275 120.311 120.200 -0.273 0.000 2.106 133 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 133 E C 2.144 178.529 176.600 -0.358 0.000 0.984 133 E CA 0.991 57.188 56.400 -0.339 0.000 0.806 133 E CB -0.017 29.601 29.700 -0.138 0.000 0.750 133 E HN 0.383 nan 8.360 nan 0.000 0.458 134 I N 1.346 121.653 120.570 -0.438 0.000 2.252 134 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 134 I C 2.303 178.318 176.117 -0.170 0.000 1.102 134 I CA 0.905 62.007 61.300 -0.330 0.000 1.385 134 I CB -0.154 37.618 38.000 -0.381 0.000 1.064 134 I HN 0.026 nan 8.210 nan 0.000 0.414 135 E N 0.482 120.595 120.200 -0.145 0.000 2.110 135 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 135 E C 2.021 178.573 176.600 -0.081 0.000 0.988 135 E CA 1.277 57.628 56.400 -0.082 0.000 0.804 135 E CB -0.424 29.249 29.700 -0.046 0.000 0.745 135 E HN 0.452 nan 8.360 nan 0.000 0.458 136 F N 1.246 121.041 119.950 -0.258 0.000 2.102 136 F HA -0.150 4.376 4.527 -0.002 0.000 0.298 136 F C 2.168 177.782 175.800 -0.310 0.000 1.105 136 F CA 1.178 59.006 58.000 -0.287 0.000 1.239 136 F CB -0.121 38.620 39.000 -0.431 0.000 0.991 136 F HN -0.081 nan 8.300 nan 0.000 0.474 137 L N 0.075 121.177 121.223 -0.201 0.000 2.141 137 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 137 L C 1.934 178.677 176.870 -0.212 0.000 1.094 137 L CA 0.779 55.412 54.840 -0.345 0.000 0.763 137 L CB -0.777 40.770 42.059 -0.852 0.000 0.908 137 L HN 0.135 nan 8.230 nan 0.000 0.437 138 N N 0.397 119.029 118.700 -0.112 0.000 2.381 138 N HA -0.102 4.636 4.740 -0.002 0.000 0.182 138 N C 1.726 177.159 175.510 -0.127 0.000 1.025 138 N CA 1.229 54.267 53.050 -0.020 0.000 0.888 138 N CB -0.073 38.410 38.487 -0.007 0.000 0.965 138 N HN 0.291 nan 8.380 nan 0.000 0.438 139 A N -0.198 122.477 122.820 -0.240 0.000 2.167 139 A HA 0.127 4.446 4.320 -0.002 0.000 0.214 139 A C 2.012 179.386 177.584 -0.350 0.000 1.151 139 A CA 0.443 52.311 52.037 -0.281 0.000 0.735 139 A CB -0.110 18.683 19.000 -0.345 0.000 0.802 139 A HN 0.194 nan 8.150 nan 0.000 0.467 140 I N -2.531 117.765 120.570 -0.457 0.000 3.039 140 I HA 0.192 4.361 4.170 -0.002 0.000 0.270 140 I C -0.276 175.424 176.117 -0.695 0.000 1.150 140 I CA 0.231 61.130 61.300 -0.668 0.000 1.448 140 I CB 0.235 37.650 38.000 -0.975 0.000 1.197 140 I HN 0.127 nan 8.210 nan 0.000 0.450 141 F N 1.798 121.650 119.950 -0.164 0.000 2.508 141 F HA 0.387 4.913 4.527 -0.002 0.000 0.325 141 F C -1.709 174.031 175.800 -0.101 0.000 1.090 141 F CA -2.414 55.506 58.000 -0.135 0.000 0.945 141 F CB 0.620 39.519 39.000 -0.168 0.000 1.156 141 F HN -0.219 nan 8.300 nan 0.000 0.463 142 P HA 0.018 nan 4.420 nan 0.000 0.252 142 P C -0.141 177.136 177.300 -0.037 0.000 1.218 142 P CA 0.607 63.714 63.100 0.011 0.000 0.807 142 P CB 0.381 32.084 31.700 0.005 0.000 1.072 143 N N 0.049 118.697 118.700 -0.087 0.000 2.541 143 N HA 0.152 4.890 4.740 -0.002 0.000 0.297 143 N C 0.383 175.712 175.510 -0.302 0.000 1.503 143 N CA -0.435 52.490 53.050 -0.209 0.000 0.919 143 N CB -0.151 38.145 38.487 -0.318 0.000 1.305 143 N HN -0.162 nan 8.380 nan 0.000 0.501 144 G N -0.216 108.444 108.800 -0.234 0.000 2.503 144 G HA2 0.571 4.530 3.960 -0.002 0.000 0.257 144 G HA3 0.571 4.530 3.960 -0.002 0.000 0.257 144 G C -0.815 173.746 174.900 -0.565 0.000 1.214 144 G CA -0.406 44.384 45.100 -0.516 0.000 0.839 144 G HN 0.487 nan 8.290 nan 0.000 0.559 145 A N 0.375 122.748 122.820 -0.744 0.000 2.414 145 A HA 0.792 5.110 4.320 -0.002 0.000 0.286 145 A C -0.054 177.156 177.584 -0.622 0.000 1.073 145 A CA -0.028 51.693 52.037 -0.527 0.000 0.727 145 A CB 1.266 20.125 19.000 -0.234 0.000 1.215 145 A HN 1.774 nan 8.150 nan 0.000 0.430 146 A N 1.936 124.394 122.820 -0.604 0.000 2.324 146 A HA 0.893 5.212 4.320 -0.002 0.000 0.330 146 A C -1.149 176.159 177.584 -0.461 0.000 1.165 146 A CA -0.340 51.533 52.037 -0.272 0.000 0.813 146 A CB 0.562 19.530 19.000 -0.053 0.000 1.197 146 A HN 0.876 nan 8.150 nan 0.000 0.484 147 Y N -0.569 119.873 120.300 0.236 0.000 2.562 147 Y HA 0.551 5.100 4.550 -0.002 0.000 0.345 147 Y C -0.181 175.781 175.900 0.104 0.000 1.045 147 Y CA -0.745 57.452 58.100 0.162 0.000 1.028 147 Y CB 2.125 40.666 38.460 0.136 0.000 1.297 147 Y HN 0.774 nan 8.280 nan 0.000 0.463 148 C N 5.200 124.632 119.300 0.219 0.000 2.322 148 C HA 0.692 5.151 4.460 -0.002 0.000 0.324 148 C C -1.084 173.864 174.990 -0.069 0.000 1.249 148 C CA -0.782 58.234 59.018 -0.002 0.000 1.453 148 C CB -0.795 26.986 27.740 0.068 0.000 2.145 148 C HN 0.699 nan 8.230 nan 0.000 0.466 149 M N 5.334 124.812 119.600 -0.203 0.000 2.209 149 M HA 0.575 5.054 4.480 -0.002 0.000 0.355 149 M C 0.723 176.571 176.300 -0.754 0.000 1.171 149 M CA 0.716 55.809 55.300 -0.345 0.000 1.069 149 M CB 0.541 32.986 32.600 -0.259 0.000 1.622 149 M HN 1.207 nan 8.290 nan 0.000 0.459 150 G N 3.031 111.539 108.800 -0.487 0.000 2.610 150 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.304 150 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.304 150 G C -0.661 174.168 174.900 -0.118 0.000 1.309 150 G CA -0.942 43.992 45.100 -0.277 0.000 0.906 150 G HN 0.745 nan 8.290 nan 0.000 0.521 151 R N 0.375 120.860 120.500 -0.024 0.000 2.345 151 R HA 0.354 4.693 4.340 -0.002 0.000 0.331 151 R C 2.153 178.434 176.300 -0.033 0.000 1.067 151 R CA 0.097 56.192 56.100 -0.009 0.000 0.962 151 R CB -0.183 30.131 30.300 0.023 0.000 0.987 151 R HN 0.537 nan 8.270 nan 0.000 0.451 152 M N 2.302 121.885 119.600 -0.027 0.000 2.144 152 M HA -0.246 4.233 4.480 -0.002 0.000 0.260 152 M C 1.457 177.770 176.300 0.022 0.000 1.067 152 M CA 1.725 57.020 55.300 -0.008 0.000 1.095 152 M CB -0.219 32.403 32.600 0.036 0.000 1.365 152 M HN 0.565 nan 8.290 nan 0.000 0.406 153 N N -0.818 117.897 118.700 0.025 0.000 2.370 153 N HA 0.033 4.772 4.740 -0.002 0.000 0.198 153 N C 0.291 175.822 175.510 0.035 0.000 1.156 153 N CA 0.243 53.314 53.050 0.035 0.000 0.839 153 N CB 0.447 38.954 38.487 0.032 0.000 0.989 153 N HN 0.164 nan 8.380 nan 0.000 0.468 154 S N -0.296 115.422 115.700 0.030 0.000 3.939 154 S HA 0.229 4.698 4.470 -0.002 0.000 0.302 154 S C -1.685 172.942 174.600 0.045 0.000 1.108 154 S CA -0.615 57.611 58.200 0.042 0.000 1.225 154 S CB -0.017 63.209 63.200 0.044 0.000 1.467 154 S HN 0.092 nan 8.310 nan 0.000 0.735 155 D N 1.277 121.721 120.400 0.073 0.000 2.358 155 D HA 0.428 5.066 4.640 -0.002 0.000 0.258 155 D C 0.029 176.396 176.300 0.111 0.000 1.223 155 D CA 0.290 54.355 54.000 0.108 0.000 0.886 155 D CB 0.100 40.986 40.800 0.145 0.000 1.120 155 D HN 0.706 nan 8.370 nan 0.000 0.482 156 C N 1.538 120.840 119.300 0.002 0.000 3.259 156 C HA 0.841 5.300 4.460 -0.002 0.000 0.328 156 C C -1.559 173.295 174.990 -0.227 0.000 1.425 156 C CA -1.233 57.666 59.018 -0.198 0.000 1.465 156 C CB 0.523 28.041 27.740 -0.371 0.000 1.890 156 C HN 0.767 nan 8.230 nan 0.000 0.450 157 W N 0.694 121.565 121.300 -0.715 0.000 3.097 157 W HA 0.688 5.347 4.660 -0.002 0.000 0.335 157 W C -2.161 173.938 176.519 -0.699 0.000 1.114 157 W CA -0.520 56.494 57.345 -0.552 0.000 1.231 157 W CB 1.238 30.572 29.460 -0.209 0.000 1.388 157 W HN 0.768 nan 8.180 nan 0.000 0.485 158 Y N 5.915 125.612 120.300 -1.005 0.000 2.387 158 Y HA 0.705 5.253 4.550 -0.002 0.000 0.336 158 Y C -0.438 174.612 175.900 -1.417 0.000 1.067 158 Y CA -1.103 56.242 58.100 -1.259 0.000 1.114 158 Y CB 1.681 39.083 38.460 -1.763 0.000 1.208 158 Y HN 0.321 nan 8.280 nan 0.000 0.458 159 L N 3.801 124.632 121.223 -0.653 0.000 2.464 159 L HA 0.503 4.842 4.340 -0.002 0.000 0.266 159 L C -2.200 174.843 176.870 0.288 0.000 0.965 159 L CA -1.008 53.630 54.840 -0.337 0.000 0.833 159 L CB 1.540 43.374 42.059 -0.375 0.000 1.296 159 L HN 0.615 nan 8.230 nan 0.000 0.405 160 Y N 3.758 124.219 120.300 0.268 0.000 2.331 160 Y HA 0.706 5.255 4.550 -0.002 0.000 0.334 160 Y C -0.477 175.568 175.900 0.241 0.000 0.960 160 Y CA -0.090 58.209 58.100 0.332 0.000 1.130 160 Y CB 1.662 40.387 38.460 0.441 0.000 1.164 160 Y HN 0.784 nan 8.280 nan 0.000 0.458 161 T N 5.760 120.285 114.554 -0.049 0.000 2.887 161 T HA 0.592 4.940 4.350 -0.002 0.000 0.292 161 T C -1.477 173.043 174.700 -0.301 0.000 1.087 161 T CA -0.710 61.329 62.100 -0.101 0.000 1.009 161 T CB 0.906 69.605 68.868 -0.281 0.000 1.203 161 T HN 0.600 nan 8.240 nan 0.000 0.518 162 L N 2.559 123.584 121.223 -0.330 0.000 2.295 162 L HA 0.465 4.804 4.340 -0.002 0.000 0.285 162 L C -0.500 176.045 176.870 -0.542 0.000 1.035 162 L CA -0.869 53.632 54.840 -0.566 0.000 0.806 162 L CB 1.468 43.054 42.059 -0.788 0.000 1.214 162 L HN 0.644 nan 8.230 nan 0.000 0.426 163 D N 2.876 122.951 120.400 -0.542 0.000 2.411 163 D HA 0.282 4.921 4.640 -0.002 0.000 0.225 163 D C -1.163 174.892 176.300 -0.409 0.000 1.156 163 D CA -0.054 53.756 54.000 -0.316 0.000 0.874 163 D CB 0.281 40.974 40.800 -0.179 0.000 1.034 163 D HN 0.037 nan 8.370 nan 0.000 0.502 164 F N 5.125 125.064 119.950 -0.018 0.000 2.361 164 F HA 0.360 4.885 4.527 -0.002 0.000 0.364 164 F C -1.523 174.285 175.800 0.014 0.000 1.117 164 F CA -2.112 55.883 58.000 -0.008 0.000 1.071 164 F CB 1.353 40.345 39.000 -0.014 0.000 1.188 164 F HN 0.193 nan 8.300 nan 0.000 0.464 165 P HA 0.110 nan 4.420 nan 0.000 0.275 165 P C -0.741 176.629 177.300 0.115 0.000 1.228 165 P CA -0.269 62.902 63.100 0.118 0.000 0.786 165 P CB 0.841 32.591 31.700 0.084 0.000 0.927 166 E N 0.753 121.004 120.200 0.084 0.000 3.055 166 E HA -0.219 4.130 4.350 -0.002 0.000 0.241 166 E C 0.384 177.017 176.600 0.055 0.000 2.002 166 E CA 0.480 56.917 56.400 0.061 0.000 0.930 166 E CB -1.973 27.755 29.700 0.048 0.000 0.925 166 E HN 0.454 nan 8.360 nan 0.000 0.337 167 S N 4.763 120.490 115.700 0.045 0.000 2.420 167 S HA -0.334 4.135 4.470 -0.002 0.000 0.237 167 S C 1.515 176.113 174.600 -0.004 0.000 1.023 167 S CA 1.229 59.440 58.200 0.018 0.000 0.991 167 S CB -0.596 62.608 63.200 0.008 0.000 0.792 167 S HN 1.154 nan 8.310 nan 0.000 0.488 168 R N -0.784 119.721 120.500 0.007 0.000 3.826 168 R HA -0.186 4.153 4.340 -0.002 0.000 0.295 168 R C -0.295 176.005 176.300 -0.001 0.000 1.200 168 R CA 0.782 56.885 56.100 0.005 0.000 0.818 168 R CB -2.730 27.575 30.300 0.008 0.000 1.216 168 R HN 0.619 nan 8.270 nan 0.000 0.513 169 V N 0.411 120.320 119.914 -0.009 0.000 3.098 169 V HA 0.429 4.548 4.120 -0.002 0.000 0.294 169 V C -0.845 175.238 176.094 -0.019 0.000 1.351 169 V CA -1.104 61.190 62.300 -0.010 0.000 0.999 169 V CB 2.044 33.859 31.823 -0.012 0.000 1.104 169 V HN 0.233 nan 8.190 nan 0.000 0.438 170 I N 3.961 124.523 120.570 -0.013 0.000 2.416 170 I HA 0.377 4.545 4.170 -0.002 0.000 0.288 170 I C 0.606 176.700 176.117 -0.037 0.000 1.051 170 I CA 0.482 61.769 61.300 -0.022 0.000 1.375 170 I CB 1.066 39.062 38.000 -0.007 0.000 1.407 170 I HN 0.601 nan 8.210 nan 0.000 0.516 171 S N 6.196 121.854 115.700 -0.068 0.000 2.489 171 S HA 0.345 4.814 4.470 -0.002 0.000 0.291 171 S C 0.061 174.606 174.600 -0.091 0.000 1.151 171 S CA -0.775 57.359 58.200 -0.110 0.000 1.082 171 S CB 1.509 64.597 63.200 -0.187 0.000 1.019 171 S HN 0.410 nan 8.310 nan 0.000 0.492 172 Q N 1.872 121.626 119.800 -0.076 0.000 2.394 172 Q HA 0.253 4.592 4.340 -0.002 0.000 0.248 172 Q C -2.418 173.557 176.000 -0.042 0.000 0.992 172 Q CA -2.136 53.652 55.803 -0.026 0.000 0.888 172 Q CB -0.380 28.378 28.738 0.034 0.000 1.257 172 Q HN 0.327 nan 8.270 nan 0.000 0.462 173 P HA -0.036 nan 4.420 nan 0.000 0.261 173 P C -0.863 176.465 177.300 0.046 0.000 1.183 173 P CA 0.669 63.775 63.100 0.010 0.000 0.761 173 P CB 0.399 32.117 31.700 0.031 0.000 0.785 174 D N 1.927 122.357 120.400 0.049 0.000 2.753 174 D HA 0.442 5.081 4.640 -0.002 0.000 0.224 174 D C -1.537 174.893 176.300 0.216 0.000 1.213 174 D CA -0.390 53.697 54.000 0.144 0.000 0.833 174 D CB 1.264 42.147 40.800 0.139 0.000 1.607 174 D HN 0.210 nan 8.370 nan 0.000 0.463 175 Q N 0.982 120.917 119.800 0.224 0.000 2.527 175 Q HA 0.546 4.885 4.340 -0.002 0.000 0.280 175 Q C -1.693 174.368 176.000 0.102 0.000 0.977 175 Q CA -0.761 55.166 55.803 0.206 0.000 0.837 175 Q CB 1.298 30.151 28.738 0.191 0.000 1.454 175 Q HN 0.363 nan 8.270 nan 0.000 0.387 176 T N 1.850 116.433 114.554 0.049 0.000 3.071 176 T HA 0.537 4.886 4.350 -0.002 0.000 0.311 176 T C -1.247 173.396 174.700 -0.095 0.000 1.042 176 T CA -0.553 61.522 62.100 -0.042 0.000 1.028 176 T CB 1.268 70.104 68.868 -0.055 0.000 1.068 176 T HN 0.559 nan 8.240 nan 0.000 0.451 177 L N 2.586 123.685 121.223 -0.206 0.000 2.346 177 L HA 0.792 5.131 4.340 -0.002 0.000 0.276 177 L C -0.521 176.294 176.870 -0.092 0.000 1.006 177 L CA -0.293 54.403 54.840 -0.240 0.000 0.817 177 L CB 1.646 43.455 42.059 -0.418 0.000 1.272 177 L HN 0.709 nan 8.230 nan 0.000 0.421 178 E N 4.480 124.653 120.200 -0.046 0.000 2.256 178 E HA 0.564 4.913 4.350 -0.002 0.000 0.268 178 E C -1.609 175.023 176.600 0.055 0.000 0.877 178 E CA -0.549 55.872 56.400 0.035 0.000 0.757 178 E CB 1.615 31.348 29.700 0.055 0.000 1.183 178 E HN 0.660 nan 8.360 nan 0.000 0.418 179 I N 5.706 126.363 120.570 0.145 0.000 2.411 179 I HA 0.283 4.452 4.170 -0.002 0.000 0.284 179 I C -0.862 175.282 176.117 0.045 0.000 1.012 179 I CA -0.631 60.719 61.300 0.083 0.000 1.119 179 I CB 1.134 39.140 38.000 0.010 0.000 1.261 179 I HN 0.351 nan 8.210 nan 0.000 0.448 180 L N 7.027 128.282 121.223 0.054 0.000 2.294 180 L HA 0.586 4.925 4.340 -0.002 0.000 0.283 180 L C -0.447 176.397 176.870 -0.044 0.000 1.015 180 L CA -0.332 54.495 54.840 -0.021 0.000 0.831 180 L CB 1.115 43.283 42.059 0.180 0.000 1.217 180 L HN 0.548 nan 8.230 nan 0.000 0.420 181 M N 2.074 121.502 119.600 -0.287 0.000 2.404 181 M HA 0.552 5.031 4.480 -0.002 0.000 0.338 181 M C -0.352 175.861 176.300 -0.145 0.000 1.150 181 M CA -0.086 55.130 55.300 -0.140 0.000 1.016 181 M CB 2.292 34.779 32.600 -0.188 0.000 1.672 181 M HN 0.477 nan 8.290 nan 0.000 0.448 182 S N 0.298 116.063 115.700 0.108 0.000 2.704 182 S HA 0.427 4.896 4.470 -0.002 0.000 0.296 182 S C -0.831 173.885 174.600 0.192 0.000 1.138 182 S CA -0.999 57.325 58.200 0.207 0.000 0.875 182 S CB 1.635 65.015 63.200 0.301 0.000 1.151 182 S HN 0.784 nan 8.310 nan 0.000 0.500 183 E N 0.387 120.703 120.200 0.193 0.000 2.252 183 E HA -0.208 4.141 4.350 -0.002 0.000 0.218 183 E C -1.019 175.673 176.600 0.153 0.000 1.253 183 E CA 0.070 56.569 56.400 0.165 0.000 0.705 183 E CB -1.592 28.206 29.700 0.163 0.000 1.172 183 E HN 0.295 nan 8.360 nan 0.000 0.369 184 L N 0.603 121.912 121.223 0.143 0.000 2.453 184 L HA 0.152 4.491 4.340 -0.002 0.000 0.261 184 L C 1.069 178.021 176.870 0.136 0.000 1.179 184 L CA -0.147 54.780 54.840 0.145 0.000 0.813 184 L CB 0.320 42.466 42.059 0.145 0.000 1.110 184 L HN 0.079 nan 8.230 nan 0.000 0.466 185 D N 2.145 122.626 120.400 0.135 0.000 2.472 185 D HA -0.003 4.636 4.640 -0.002 0.000 0.248 185 D C -1.714 174.653 176.300 0.112 0.000 1.174 185 D CA -1.229 52.834 54.000 0.106 0.000 0.883 185 D CB 1.415 42.271 40.800 0.093 0.000 1.149 185 D HN 0.233 nan 8.370 nan 0.000 0.488 186 P HA -0.131 nan 4.420 nan 0.000 0.216 186 P C 0.915 178.256 177.300 0.068 0.000 1.150 186 P CA 1.665 64.814 63.100 0.081 0.000 0.837 186 P CB 0.168 31.898 31.700 0.050 0.000 0.786 187 A N -0.812 122.035 122.820 0.045 0.000 1.933 187 A HA -0.138 4.180 4.320 -0.002 0.000 0.218 187 A C 2.267 179.866 177.584 0.026 0.000 1.175 187 A CA 1.683 53.731 52.037 0.018 0.000 0.628 187 A CB -1.586 17.417 19.000 0.005 0.000 0.814 187 A HN 0.050 nan 8.150 nan 0.000 0.444 188 V N -0.262 119.696 119.914 0.074 0.000 2.379 188 V HA -0.204 3.914 4.120 -0.002 0.000 0.245 188 V C 2.549 178.763 176.094 0.200 0.000 1.044 188 V CA 1.666 64.032 62.300 0.110 0.000 1.036 188 V CB -0.609 31.318 31.823 0.173 0.000 0.664 188 V HN 0.479 nan 8.190 nan 0.000 0.453 189 M N -0.255 119.505 119.600 0.267 0.000 2.296 189 M HA -0.122 4.357 4.480 -0.002 0.000 0.265 189 M C 1.781 178.305 176.300 0.373 0.000 1.064 189 M CA 1.245 56.788 55.300 0.405 0.000 1.109 189 M CB -1.233 31.561 32.600 0.324 0.000 1.396 189 M HN 0.335 nan 8.290 nan 0.000 0.430 190 D N 0.514 121.018 120.400 0.174 0.000 2.263 190 D HA -0.149 4.490 4.640 -0.002 0.000 0.208 190 D C 1.967 178.288 176.300 0.035 0.000 0.971 190 D CA 0.917 54.968 54.000 0.085 0.000 0.867 190 D CB -0.160 40.607 40.800 -0.056 0.000 0.929 190 D HN 0.515 nan 8.370 nan 0.000 0.492 191 Q N -0.761 118.919 119.800 -0.200 0.000 2.291 191 Q HA -0.072 4.267 4.340 -0.002 0.000 0.205 191 Q C 0.568 176.217 176.000 -0.585 0.000 0.970 191 Q CA 0.620 56.118 55.803 -0.508 0.000 0.876 191 Q CB -0.028 28.159 28.738 -0.918 0.000 0.935 191 Q HN 0.322 nan 8.270 nan 0.000 0.455 192 F N -0.604 119.434 119.950 0.147 0.000 2.819 192 F HA 0.248 4.774 4.527 -0.001 0.000 0.294 192 F C -0.449 175.397 175.800 0.077 0.000 1.166 192 F CA -0.440 57.621 58.000 0.102 0.000 1.374 192 F CB -0.024 39.016 39.000 0.066 0.000 0.956 192 F HN -0.099 nan 8.300 nan 0.000 0.509 193 Y N -0.150 120.217 120.300 0.111 0.000 2.393 193 Y HA 0.459 5.008 4.550 -0.001 0.000 0.341 193 Y C 0.478 176.415 175.900 0.062 0.000 0.988 193 Y CA -1.420 56.738 58.100 0.097 0.000 1.078 193 Y CB 1.349 39.844 38.460 0.057 0.000 1.203 193 Y HN -0.100 nan 8.280 nan 0.000 0.453 194 M N 4.455 124.171 119.600 0.193 0.000 2.284 194 M HA 0.075 4.554 4.480 -0.002 0.000 0.351 194 M C -0.711 175.650 176.300 0.103 0.000 1.443 194 M CA 1.153 56.525 55.300 0.120 0.000 1.031 194 M CB 0.095 32.748 32.600 0.089 0.000 1.893 194 M HN 0.540 nan 8.290 nan 0.000 0.456 195 K N 1.880 122.318 120.400 0.063 0.000 2.426 195 K HA 0.338 4.657 4.320 -0.002 0.000 0.251 195 K C -1.335 175.278 176.600 0.022 0.000 0.941 195 K CA -1.094 55.215 56.287 0.037 0.000 0.808 195 K CB 1.742 34.254 32.500 0.019 0.000 1.265 195 K HN 0.495 nan 8.250 nan 0.000 0.432 196 D N 0.884 121.293 120.400 0.014 0.000 2.450 196 D HA 0.087 4.725 4.640 -0.002 0.000 0.247 196 D C 1.163 177.465 176.300 0.003 0.000 1.162 196 D CA 1.268 55.273 54.000 0.008 0.000 0.879 196 D CB 0.907 41.711 40.800 0.006 0.000 1.163 196 D HN 0.831 nan 8.370 nan 0.000 0.472 197 G N 1.409 110.210 108.800 0.002 0.000 2.148 197 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.254 197 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.254 197 G C 0.086 174.984 174.900 -0.002 0.000 0.981 197 G CA 0.153 45.252 45.100 -0.001 0.000 0.670 197 G HN 0.486 nan 8.290 nan 0.000 0.528 198 V N 1.698 121.613 119.914 0.001 0.000 2.407 198 V HA 0.697 4.815 4.120 -0.002 0.000 0.291 198 V C 0.766 176.865 176.094 0.009 0.000 1.018 198 V CA -0.089 62.211 62.300 0.000 0.000 0.842 198 V CB 1.445 33.265 31.823 -0.006 0.000 0.996 198 V HN 0.713 nan 8.190 nan 0.000 0.426 199 T N 1.997 116.557 114.554 0.010 0.000 2.862 199 T HA 0.620 4.968 4.350 -0.002 0.000 0.276 199 T C 1.388 176.113 174.700 0.042 0.000 0.974 199 T CA 0.121 62.230 62.100 0.015 0.000 0.966 199 T CB 1.828 70.700 68.868 0.007 0.000 1.072 199 T HN 0.706 nan 8.240 nan 0.000 0.538 200 A N 0.387 123.235 122.820 0.047 0.000 1.933 200 A HA -0.037 4.282 4.320 -0.002 0.000 0.218 200 A C 2.337 180.003 177.584 0.137 0.000 1.175 200 A CA 1.810 53.916 52.037 0.116 0.000 0.628 200 A CB -0.927 18.092 19.000 0.031 0.000 0.814 200 A HN 0.957 nan 8.150 nan 0.000 0.444 201 K N -0.419 120.021 120.400 0.067 0.000 2.057 201 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 201 K C 1.294 177.929 176.600 0.059 0.000 1.049 201 K CA 1.630 57.953 56.287 0.060 0.000 0.931 201 K CB -0.203 32.314 32.500 0.028 0.000 0.714 201 K HN 0.409 nan 8.250 nan 0.000 0.440 202 D N 0.325 120.748 120.400 0.039 0.000 2.097 202 D HA -0.148 4.490 4.640 -0.002 0.000 0.195 202 D C 1.989 178.295 176.300 0.009 0.000 0.989 202 D CA 1.120 55.130 54.000 0.017 0.000 0.827 202 D CB -0.229 40.572 40.800 0.002 0.000 0.966 202 D HN 0.044 nan 8.370 nan 0.000 0.456 203 V N 1.188 121.116 119.914 0.022 0.000 2.343 203 V HA -0.225 3.894 4.120 -0.002 0.000 0.247 203 V C 2.532 178.627 176.094 0.002 0.000 1.051 203 V CA 1.883 64.165 62.300 -0.031 0.000 1.036 203 V CB -0.825 30.991 31.823 -0.012 0.000 0.654 203 V HN 0.219 nan 8.190 nan 0.000 0.451 204 T N -0.439 114.185 114.554 0.117 0.000 2.720 204 T HA -0.250 4.099 4.350 -0.002 0.000 0.268 204 T C 2.027 176.785 174.700 0.096 0.000 1.037 204 T CA 1.950 64.148 62.100 0.163 0.000 1.144 204 T CB -0.217 68.786 68.868 0.224 0.000 0.864 204 T HN 0.428 nan 8.240 nan 0.000 0.444 205 R N 0.778 121.314 120.500 0.061 0.000 2.055 205 R HA -0.061 4.277 4.340 -0.002 0.000 0.228 205 R C 2.306 178.606 176.300 0.000 0.000 1.143 205 R CA 1.173 57.294 56.100 0.036 0.000 0.945 205 R CB -0.036 30.280 30.300 0.027 0.000 0.841 205 R HN 0.211 nan 8.270 nan 0.000 0.429 206 E N 0.653 120.839 120.200 -0.024 0.000 2.204 206 E HA -0.127 4.222 4.350 -0.002 0.000 0.195 206 E C 1.887 178.438 176.600 -0.082 0.000 0.990 206 E CA 1.559 57.926 56.400 -0.055 0.000 0.821 206 E CB -0.093 29.566 29.700 -0.069 0.000 0.750 206 E HN 0.471 nan 8.360 nan 0.000 0.477 207 S N -0.929 114.717 115.700 -0.091 0.000 2.461 207 S HA 0.103 4.572 4.470 -0.002 0.000 0.228 207 S C 1.707 176.241 174.600 -0.109 0.000 1.005 207 S CA 0.906 59.038 58.200 -0.113 0.000 0.942 207 S CB 0.197 63.354 63.200 -0.071 0.000 0.776 207 S HN 0.323 nan 8.310 nan 0.000 0.514 208 G N 0.966 109.727 108.800 -0.065 0.000 2.176 208 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.232 208 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.232 208 G C 0.627 175.509 174.900 -0.029 0.000 0.986 208 G CA 0.200 45.258 45.100 -0.070 0.000 0.643 208 G HN 0.506 nan 8.290 nan 0.000 0.522 209 I N 0.273 120.861 120.570 0.031 0.000 2.179 209 I HA -0.164 4.004 4.170 -0.002 0.000 0.242 209 I C 2.803 179.116 176.117 0.327 0.000 1.088 209 I CA 1.851 63.263 61.300 0.187 0.000 1.357 209 I CB -0.312 37.852 38.000 0.274 0.000 1.051 209 I HN 0.315 nan 8.210 nan 0.000 0.409 210 R N 1.046 121.696 120.500 0.250 0.000 2.113 210 R HA -0.231 4.108 4.340 -0.002 0.000 0.244 210 R C 1.279 177.737 176.300 0.263 0.000 1.142 210 R CA 2.176 58.446 56.100 0.283 0.000 0.953 210 R CB -0.223 30.174 30.300 0.162 0.000 0.860 210 R HN 0.351 nan 8.270 nan 0.000 0.438 211 D N 0.365 120.841 120.400 0.127 0.000 2.349 211 D HA -0.031 4.608 4.640 -0.002 0.000 0.224 211 D C 1.709 177.990 176.300 -0.031 0.000 1.029 211 D CA 0.247 54.274 54.000 0.045 0.000 0.879 211 D CB 0.095 40.898 40.800 0.004 0.000 0.906 211 D HN 0.318 nan 8.370 nan 0.000 0.528 212 L N -0.128 121.073 121.223 -0.038 0.000 2.046 212 L HA -0.046 4.293 4.340 -0.002 0.000 0.208 212 L C 1.014 177.672 176.870 -0.354 0.000 1.077 212 L CA 1.070 55.794 54.840 -0.194 0.000 0.747 212 L CB 0.042 42.011 42.059 -0.150 0.000 0.896 212 L HN -0.036 nan 8.230 nan 0.000 0.432 213 I N -0.354 119.902 120.570 -0.523 0.000 2.641 213 I HA 0.246 4.415 4.170 -0.002 0.000 0.275 213 I C -2.382 173.631 176.117 -0.172 0.000 1.129 213 I CA -1.766 59.217 61.300 -0.529 0.000 1.094 213 I CB 1.367 38.678 38.000 -1.149 0.000 1.232 213 I HN -0.196 nan 8.210 nan 0.000 0.503 214 P HA 0.074 nan 4.420 nan 0.000 0.267 214 P C 0.910 178.240 177.300 0.050 0.000 1.201 214 P CA 0.716 63.826 63.100 0.017 0.000 0.775 214 P CB 0.583 32.275 31.700 -0.013 0.000 0.854 215 G N 0.486 109.335 108.800 0.082 0.000 2.147 215 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.244 215 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.244 215 G C 0.120 175.099 174.900 0.132 0.000 1.005 215 G CA -0.067 45.084 45.100 0.085 0.000 0.713 215 G HN 0.560 nan 8.290 nan 0.000 0.515 216 S N -1.460 114.363 115.700 0.204 0.000 2.638 216 S HA 0.689 5.158 4.470 -0.002 0.000 0.298 216 S C 0.099 174.806 174.600 0.177 0.000 1.111 216 S CA -0.194 58.166 58.200 0.268 0.000 1.027 216 S CB 2.594 66.132 63.200 0.563 0.000 1.064 216 S HN 1.134 nan 8.310 nan 0.000 0.525 217 V N 3.757 123.747 119.914 0.127 0.000 2.383 217 V HA 0.526 4.645 4.120 -0.002 0.000 0.275 217 V C -0.901 175.195 176.094 0.004 0.000 1.036 217 V CA -0.413 61.921 62.300 0.057 0.000 0.889 217 V CB 0.007 31.854 31.823 0.039 0.000 0.985 217 V HN 0.738 nan 8.190 nan 0.000 0.459 218 I N 5.815 126.370 120.570 -0.025 0.000 2.441 218 I HA 0.493 4.662 4.170 -0.002 0.000 0.295 218 I C -0.912 175.140 176.117 -0.109 0.000 0.994 218 I CA -0.519 60.716 61.300 -0.109 0.000 1.144 218 I CB 1.980 39.928 38.000 -0.086 0.000 1.314 218 I HN 0.530 nan 8.210 nan 0.000 0.445 219 D N 5.321 125.623 120.400 -0.163 0.000 2.469 219 D HA 0.625 5.264 4.640 -0.002 0.000 0.251 219 D C -0.999 175.175 176.300 -0.210 0.000 1.173 219 D CA -0.117 53.787 54.000 -0.160 0.000 0.882 219 D CB 1.581 42.282 40.800 -0.166 0.000 1.129 219 D HN 0.615 nan 8.370 nan 0.000 0.549 220 A N 2.607 125.311 122.820 -0.192 0.000 2.356 220 A HA 0.863 5.182 4.320 -0.002 0.000 0.323 220 A C -0.463 176.937 177.584 -0.307 0.000 1.119 220 A CA -0.515 51.345 52.037 -0.294 0.000 0.790 220 A CB 1.620 20.530 19.000 -0.150 0.000 1.273 220 A HN 0.409 nan 8.150 nan 0.000 0.452 221 T N 2.443 116.708 114.554 -0.481 0.000 2.952 221 T HA 0.497 4.846 4.350 -0.002 0.000 0.305 221 T C -0.756 173.606 174.700 -0.563 0.000 1.064 221 T CA -0.514 61.286 62.100 -0.500 0.000 1.008 221 T CB 1.198 69.697 68.868 -0.615 0.000 1.078 221 T HN 0.554 nan 8.240 nan 0.000 0.459 222 M N 2.943 122.298 119.600 -0.408 0.000 2.268 222 M HA 0.530 5.009 4.480 -0.002 0.000 0.344 222 M C -1.107 174.939 176.300 -0.424 0.000 1.106 222 M CA -0.647 54.533 55.300 -0.200 0.000 1.010 222 M CB 0.826 33.430 32.600 0.008 0.000 1.649 222 M HN 0.524 nan 8.290 nan 0.000 0.443 223 F N 1.630 121.594 119.950 0.022 0.000 2.399 223 F HA 0.350 4.876 4.527 -0.002 0.000 0.328 223 F C 0.798 176.589 175.800 -0.016 0.000 1.084 223 F CA -0.700 57.289 58.000 -0.018 0.000 1.053 223 F CB 0.810 39.776 39.000 -0.056 0.000 1.209 223 F HN 0.486 nan 8.300 nan 0.000 0.502 224 N N 2.690 121.489 118.700 0.165 0.000 2.434 224 N HA 0.339 5.077 4.740 -0.002 0.000 0.272 224 N C -1.602 173.951 175.510 0.072 0.000 1.040 224 N CA -1.633 51.472 53.050 0.093 0.000 0.956 224 N CB 0.960 39.488 38.487 0.069 0.000 1.108 224 N HN 0.308 nan 8.380 nan 0.000 0.481 225 P HA 0.215 nan 4.420 nan 0.000 0.257 225 P C -0.530 176.803 177.300 0.054 0.000 1.241 225 P CA -0.045 63.102 63.100 0.079 0.000 0.816 225 P CB 0.027 31.789 31.700 0.103 0.000 1.150 226 C N -2.719 116.561 119.300 -0.033 0.000 3.288 226 C HA 0.929 5.388 4.460 -0.002 0.000 0.318 226 C C -0.153 174.809 174.990 -0.046 0.000 1.356 226 C CA -0.173 58.726 59.018 -0.199 0.000 1.359 226 C CB 1.403 28.665 27.740 -0.797 0.000 1.688 226 C HN 0.518 nan 8.230 nan 0.000 0.467 227 G N 0.132 108.950 108.800 0.030 0.000 2.528 227 G HA2 0.457 4.416 3.960 -0.002 0.000 0.681 227 G HA3 0.457 4.416 3.960 -0.002 0.000 0.681 227 G C -1.676 173.478 174.900 0.423 0.000 1.340 227 G CA -0.097 45.114 45.100 0.186 0.000 0.855 227 G HN 2.410 nan 8.290 nan 0.000 0.649 228 Y N 0.851 121.296 120.300 0.242 0.000 2.552 228 Y HA 0.769 5.318 4.550 -0.002 0.000 0.337 228 Y C -0.176 175.806 175.900 0.137 0.000 1.094 228 Y CA 0.039 58.255 58.100 0.193 0.000 1.028 228 Y CB 2.123 40.677 38.460 0.157 0.000 1.321 228 Y HN 1.761 nan 8.280 nan 0.000 0.456 229 S N 5.073 120.436 115.700 -0.560 0.000 2.579 229 S HA 0.880 5.349 4.470 -0.002 0.000 0.272 229 S C -1.237 172.833 174.600 -0.884 0.000 1.141 229 S CA -0.741 57.120 58.200 -0.565 0.000 0.843 229 S CB 2.195 65.311 63.200 -0.140 0.000 1.122 229 S HN 1.148 nan 8.310 nan 0.000 0.468 230 M N 0.229 119.460 119.600 -0.616 0.000 2.534 230 M HA 0.716 5.194 4.480 -0.002 0.000 0.280 230 M C -2.348 173.750 176.300 -0.336 0.000 1.217 230 M CA -0.504 54.528 55.300 -0.447 0.000 0.893 230 M CB 1.360 33.769 32.600 -0.319 0.000 1.730 230 M HN 0.478 nan 8.290 nan 0.000 0.483 231 N N 0.517 119.036 118.700 -0.301 0.000 2.258 231 N HA 0.877 5.616 4.740 -0.002 0.000 0.299 231 N C -1.289 174.007 175.510 -0.356 0.000 1.047 231 N CA -0.218 52.718 53.050 -0.191 0.000 0.814 231 N CB 2.441 40.833 38.487 -0.159 0.000 1.413 231 N HN 1.082 nan 8.380 nan 0.000 0.478 232 G N 0.504 108.995 108.800 -0.516 0.000 2.571 232 G HA2 0.781 4.740 3.960 -0.002 0.000 0.304 232 G HA3 0.781 4.740 3.960 -0.002 0.000 0.304 232 G C -0.938 173.902 174.900 -0.099 0.000 1.314 232 G CA -0.433 44.250 45.100 -0.695 0.000 0.975 232 G HN 0.346 nan 8.290 nan 0.000 0.485 233 M N 0.826 120.501 119.600 0.125 0.000 2.484 233 M HA 0.431 4.910 4.480 -0.002 0.000 0.289 233 M C -0.753 175.686 176.300 0.230 0.000 1.206 233 M CA -0.730 54.711 55.300 0.234 0.000 0.892 233 M CB 3.332 36.041 32.600 0.183 0.000 1.712 233 M HN 0.317 nan 8.290 nan 0.000 0.462 234 K N -0.083 120.445 120.400 0.212 0.000 2.281 234 K HA 0.447 4.766 4.320 -0.002 0.000 0.242 234 K C 0.803 177.475 176.600 0.119 0.000 0.971 234 K CA -0.445 55.935 56.287 0.155 0.000 0.834 234 K CB 1.943 34.523 32.500 0.132 0.000 1.181 234 K HN 0.808 nan 8.250 nan 0.000 0.435 235 S N 0.263 116.019 115.700 0.093 0.000 2.400 235 S HA -0.193 4.276 4.470 -0.002 0.000 0.232 235 S C 1.274 175.922 174.600 0.081 0.000 1.025 235 S CA 1.816 60.064 58.200 0.080 0.000 0.993 235 S CB -0.421 62.817 63.200 0.063 0.000 0.808 235 S HN 0.802 nan 8.310 nan 0.000 0.478 236 D N 0.917 121.364 120.400 0.079 0.000 2.378 236 D HA 0.181 4.820 4.640 -0.002 0.000 0.227 236 D C 1.415 177.772 176.300 0.096 0.000 1.012 236 D CA 0.811 54.857 54.000 0.077 0.000 0.905 236 D CB -0.825 40.013 40.800 0.062 0.000 0.895 236 D HN 0.701 nan 8.370 nan 0.000 0.532 237 G N -1.034 107.833 108.800 0.111 0.000 2.184 237 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.206 237 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.206 237 G C 0.313 175.306 174.900 0.154 0.000 0.995 237 G CA 0.071 45.252 45.100 0.135 0.000 0.651 237 G HN 0.433 nan 8.290 nan 0.000 0.511 238 T N 1.313 115.943 114.554 0.127 0.000 2.901 238 T HA 0.525 4.874 4.350 -0.002 0.000 0.301 238 T C -0.126 174.676 174.700 0.170 0.000 1.012 238 T CA 0.959 63.115 62.100 0.093 0.000 1.135 238 T CB 0.652 69.553 68.868 0.056 0.000 0.936 238 T HN 0.889 nan 8.240 nan 0.000 0.539 239 Y N 0.964 121.289 120.300 0.042 0.000 2.576 239 Y HA 0.827 5.376 4.550 -0.002 0.000 0.346 239 Y C -1.592 174.364 175.900 0.093 0.000 1.018 239 Y CA -1.867 56.226 58.100 -0.012 0.000 1.050 239 Y CB 1.474 39.638 38.460 -0.493 0.000 1.280 239 Y HN 0.740 nan 8.280 nan 0.000 0.474 240 W N 1.063 122.272 121.300 -0.152 0.000 3.213 240 W HA 0.669 5.328 4.660 -0.002 0.000 0.318 240 W C -2.279 174.250 176.519 0.018 0.000 1.248 240 W CA -1.178 56.007 57.345 -0.267 0.000 1.187 240 W CB 1.294 30.579 29.460 -0.292 0.000 1.403 240 W HN 0.918 nan 8.180 nan 0.000 0.556 241 T N 1.983 116.589 114.554 0.086 0.000 2.956 241 T HA 0.725 5.073 4.350 -0.002 0.000 0.312 241 T C -1.641 173.094 174.700 0.058 0.000 1.151 241 T CA -0.366 61.791 62.100 0.095 0.000 1.024 241 T CB 1.387 70.467 68.868 0.352 0.000 1.140 241 T HN 0.422 nan 8.240 nan 0.000 0.473 242 I N 3.491 124.044 120.570 -0.027 0.000 2.582 242 I HA 0.466 4.634 4.170 -0.002 0.000 0.292 242 I C -1.130 174.844 176.117 -0.238 0.000 1.066 242 I CA -0.847 60.479 61.300 0.043 0.000 1.053 242 I CB 2.218 40.371 38.000 0.256 0.000 1.241 242 I HN 0.713 nan 8.210 nan 0.000 0.421 243 H N 5.759 124.864 119.070 0.058 0.000 2.689 243 H HA 0.625 5.179 4.556 -0.002 0.000 0.346 243 H C -1.019 174.318 175.328 0.015 0.000 1.037 243 H CA -0.374 55.714 56.048 0.066 0.000 1.234 243 H CB 2.014 31.832 29.762 0.094 0.000 1.572 243 H HN 0.342 nan 8.280 nan 0.000 0.524 244 I N 2.685 123.317 120.570 0.104 0.000 2.436 244 I HA 0.282 4.451 4.170 -0.002 0.000 0.289 244 I C -0.400 175.768 176.117 0.085 0.000 1.010 244 I CA -0.474 60.813 61.300 -0.022 0.000 1.098 244 I CB 2.035 39.846 38.000 -0.315 0.000 1.266 244 I HN 0.542 nan 8.210 nan 0.000 0.434 245 T N 7.389 122.022 114.554 0.133 0.000 2.963 245 T HA 0.248 4.597 4.350 -0.002 0.000 0.343 245 T C -1.699 173.067 174.700 0.109 0.000 1.146 245 T CA -1.101 61.104 62.100 0.175 0.000 1.016 245 T CB 1.190 70.273 68.868 0.360 0.000 1.046 245 T HN 0.467 nan 8.240 nan 0.000 0.496 246 P HA 0.023 nan 4.420 nan 0.000 0.229 246 P C 0.073 177.395 177.300 0.037 0.000 1.160 246 P CA 0.294 63.434 63.100 0.066 0.000 0.777 246 P CB 0.355 32.109 31.700 0.091 0.000 0.814 247 E N 2.402 122.513 120.200 -0.149 0.000 2.558 247 E HA -0.028 4.320 4.350 -0.002 0.000 0.255 247 E C -1.187 175.221 176.600 -0.319 0.000 0.968 247 E CA -0.942 55.293 56.400 -0.274 0.000 0.939 247 E CB 0.034 29.283 29.700 -0.752 0.000 0.921 247 E HN 0.269 nan 8.360 nan 0.000 0.477 248 P HA -0.196 nan 4.420 nan 0.000 0.219 248 P C 0.175 177.440 177.300 -0.058 0.000 1.146 248 P CA 1.260 64.339 63.100 -0.035 0.000 0.808 248 P CB 0.377 32.096 31.700 0.032 0.000 0.779 249 E N -0.663 119.444 120.200 -0.156 0.000 2.347 249 E HA -0.037 4.312 4.350 -0.002 0.000 0.196 249 E C 0.581 177.300 176.600 0.199 0.000 1.008 249 E CA 0.806 57.223 56.400 0.027 0.000 0.852 249 E CB -0.489 29.286 29.700 0.125 0.000 0.783 249 E HN 0.530 nan 8.360 nan 0.000 0.505 250 F N -1.954 118.085 119.950 0.149 0.000 2.496 250 F HA 0.332 4.858 4.527 -0.002 0.000 0.373 250 F C -0.280 175.620 175.800 0.167 0.000 1.379 250 F CA -1.247 56.860 58.000 0.178 0.000 1.066 250 F CB -0.691 38.421 39.000 0.187 0.000 1.338 250 F HN -0.185 nan 8.300 nan 0.000 0.505 251 S N 0.628 116.394 115.700 0.109 0.000 2.558 251 S HA 0.396 4.864 4.470 -0.002 0.000 0.288 251 S C -0.923 173.860 174.600 0.306 0.000 1.318 251 S CA 0.128 58.417 58.200 0.149 0.000 1.056 251 S CB 1.152 64.415 63.200 0.105 0.000 0.853 251 S HN 0.601 nan 8.310 nan 0.000 0.505 252 Y N 0.926 121.287 120.300 0.102 0.000 2.521 252 Y HA 0.515 5.064 4.550 -0.002 0.000 0.328 252 Y C -1.707 174.197 175.900 0.007 0.000 1.151 252 Y CA -0.882 57.271 58.100 0.088 0.000 1.054 252 Y CB 1.376 39.919 38.460 0.138 0.000 1.338 252 Y HN 0.718 nan 8.280 nan 0.000 0.453 253 V N 4.674 124.237 119.914 -0.584 0.000 2.733 253 V HA 0.611 4.729 4.120 -0.002 0.000 0.306 253 V C -0.995 174.725 176.094 -0.623 0.000 1.084 253 V CA -0.554 61.421 62.300 -0.542 0.000 0.905 253 V CB 1.998 33.358 31.823 -0.771 0.000 1.010 253 V HN 0.802 nan 8.190 nan 0.000 0.424 254 S N 4.137 119.671 115.700 -0.277 0.000 2.503 254 S HA 0.867 5.336 4.470 -0.002 0.000 0.301 254 S C -1.135 173.510 174.600 0.075 0.000 1.087 254 S CA -0.585 57.572 58.200 -0.072 0.000 1.042 254 S CB 1.966 65.260 63.200 0.156 0.000 1.043 254 S HN 0.763 nan 8.310 nan 0.000 0.489 255 F N 1.513 121.442 119.950 -0.035 0.000 2.547 255 F HA 0.688 5.213 4.527 -0.002 0.000 0.316 255 F C -0.645 175.200 175.800 0.075 0.000 1.121 255 F CA -0.431 57.600 58.000 0.052 0.000 0.911 255 F CB 1.608 40.629 39.000 0.035 0.000 1.179 255 F HN 0.904 nan 8.300 nan 0.000 0.443 256 E N 4.182 124.061 120.200 -0.535 0.000 2.331 256 E HA 0.567 4.916 4.350 -0.002 0.000 0.275 256 E C -1.819 174.413 176.600 -0.614 0.000 0.895 256 E CA -0.566 55.605 56.400 -0.381 0.000 0.753 256 E CB 2.440 32.112 29.700 -0.046 0.000 1.216 256 E HN 0.750 nan 8.360 nan 0.000 0.434 257 T N 1.346 115.577 114.554 -0.538 0.000 2.830 257 T HA 0.228 4.577 4.350 -0.002 0.000 0.322 257 T C -1.043 173.316 174.700 -0.568 0.000 1.501 257 T CA -0.589 61.112 62.100 -0.665 0.000 1.036 257 T CB 0.852 69.452 68.868 -0.447 0.000 1.379 257 T HN 0.603 nan 8.240 nan 0.000 0.493 258 N N 2.861 121.140 118.700 -0.700 0.000 2.234 258 N HA 0.149 4.888 4.740 -0.002 0.000 0.227 258 N C 0.099 175.543 175.510 -0.111 0.000 1.151 258 N CA -0.428 52.438 53.050 -0.306 0.000 0.865 258 N CB -0.216 38.162 38.487 -0.182 0.000 1.066 258 N HN 0.438 nan 8.380 nan 0.000 0.515 259 L N 1.610 122.767 121.223 -0.110 0.000 2.559 259 L HA 0.115 4.454 4.340 -0.002 0.000 0.274 259 L C 0.360 177.299 176.870 0.114 0.000 1.205 259 L CA 0.175 55.009 54.840 -0.011 0.000 0.907 259 L CB 0.402 42.438 42.059 -0.038 0.000 1.153 259 L HN 0.167 nan 8.230 nan 0.000 0.490 260 S N 4.792 120.528 115.700 0.060 0.000 2.528 260 S HA 0.413 4.882 4.470 -0.002 0.000 0.277 260 S C -0.447 174.108 174.600 -0.074 0.000 1.297 260 S CA -0.550 57.684 58.200 0.057 0.000 1.052 260 S CB 0.147 63.367 63.200 0.034 0.000 0.917 260 S HN 0.738 nan 8.310 nan 0.000 0.492 261 Q N 1.945 121.606 119.800 -0.233 0.000 2.379 261 Q HA 0.248 4.586 4.340 -0.002 0.000 0.278 261 Q C 0.833 176.589 176.000 -0.406 0.000 1.068 261 Q CA -0.542 54.980 55.803 -0.469 0.000 0.816 261 Q CB 1.620 29.773 28.738 -0.974 0.000 1.387 261 Q HN 0.854 nan 8.270 nan 0.000 0.413 262 T N -2.546 111.840 114.554 -0.280 0.000 2.904 262 T HA 0.041 4.390 4.350 -0.002 0.000 0.267 262 T C 0.855 175.435 174.700 -0.200 0.000 1.059 262 T CA 0.777 62.771 62.100 -0.178 0.000 1.137 262 T CB 0.213 69.009 68.868 -0.120 0.000 0.879 262 T HN 0.301 nan 8.240 nan 0.000 0.467 263 S N -0.828 114.688 115.700 -0.306 0.000 2.546 263 S HA 0.515 4.984 4.470 -0.002 0.000 0.272 263 S C -1.064 173.303 174.600 -0.389 0.000 1.140 263 S CA -0.858 57.199 58.200 -0.239 0.000 0.920 263 S CB 1.035 64.157 63.200 -0.129 0.000 1.083 263 S HN 0.239 nan 8.310 nan 0.000 0.476 264 Y N 2.131 122.395 120.300 -0.061 0.000 2.466 264 Y HA 0.151 4.699 4.550 -0.002 0.000 0.272 264 Y C 1.447 177.293 175.900 -0.089 0.000 1.169 264 Y CA -0.123 57.934 58.100 -0.071 0.000 1.285 264 Y CB 0.033 38.455 38.460 -0.063 0.000 1.078 264 Y HN 0.608 nan 8.280 nan 0.000 0.523 265 D N 0.524 120.918 120.400 -0.010 0.000 2.106 265 D HA -0.206 4.433 4.640 -0.002 0.000 0.191 265 D C 1.582 177.835 176.300 -0.078 0.000 0.997 265 D CA 1.921 55.896 54.000 -0.042 0.000 0.834 265 D CB -0.137 40.634 40.800 -0.048 0.000 0.956 265 D HN 0.250 nan 8.370 nan 0.000 0.448 266 D N -0.376 119.968 120.400 -0.094 0.000 2.097 266 D HA -0.115 4.524 4.640 -0.002 0.000 0.195 266 D C 2.044 178.266 176.300 -0.129 0.000 0.989 266 D CA 0.383 54.317 54.000 -0.110 0.000 0.827 266 D CB -0.437 40.295 40.800 -0.113 0.000 0.966 266 D HN 0.096 nan 8.370 nan 0.000 0.456 267 L N 0.730 121.883 121.223 -0.115 0.000 2.046 267 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 267 L C 2.093 178.839 176.870 -0.207 0.000 1.077 267 L CA 1.329 56.087 54.840 -0.137 0.000 0.747 267 L CB -0.500 41.539 42.059 -0.034 0.000 0.896 267 L HN 0.026 nan 8.230 nan 0.000 0.432 268 I N -0.790 119.686 120.570 -0.156 0.000 2.226 268 I HA -0.309 3.860 4.170 -0.002 0.000 0.245 268 I C 2.613 178.541 176.117 -0.315 0.000 1.100 268 I CA 1.244 62.399 61.300 -0.242 0.000 1.374 268 I CB -0.362 37.539 38.000 -0.166 0.000 1.057 268 I HN 0.254 nan 8.210 nan 0.000 0.413 269 R N 0.847 121.205 120.500 -0.237 0.000 2.096 269 R HA -0.162 4.177 4.340 -0.002 0.000 0.235 269 R C 2.292 178.457 176.300 -0.225 0.000 1.127 269 R CA 1.256 57.223 56.100 -0.222 0.000 0.968 269 R CB -0.297 29.914 30.300 -0.149 0.000 0.861 269 R HN 0.379 nan 8.270 nan 0.000 0.440 270 K N 0.235 120.500 120.400 -0.225 0.000 2.057 270 K HA -0.093 4.226 4.320 -0.002 0.000 0.207 270 K C 2.112 178.541 176.600 -0.285 0.000 1.049 270 K CA 1.308 57.459 56.287 -0.227 0.000 0.931 270 K CB -0.104 32.265 32.500 -0.217 0.000 0.714 270 K HN -0.020 nan 8.250 nan 0.000 0.440 271 V N 0.927 120.621 119.914 -0.367 0.000 2.307 271 V HA -0.209 3.910 4.120 -0.002 0.000 0.245 271 V C 2.209 178.141 176.094 -0.271 0.000 1.045 271 V CA 1.482 63.550 62.300 -0.387 0.000 1.024 271 V CB -0.272 31.182 31.823 -0.615 0.000 0.651 271 V HN 0.087 nan 8.190 nan 0.000 0.449 272 V N 0.007 119.697 119.914 -0.373 0.000 2.490 272 V HA -0.269 3.850 4.120 -0.002 0.000 0.250 272 V C 2.405 178.392 176.094 -0.178 0.000 1.061 272 V CA 2.192 64.265 62.300 -0.379 0.000 1.064 272 V CB -0.579 30.857 31.823 -0.645 0.000 0.670 272 V HN 0.679 nan 8.190 nan 0.000 0.461 273 E N 0.025 120.118 120.200 -0.179 0.000 2.107 273 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 273 E C 2.202 178.708 176.600 -0.156 0.000 0.982 273 E CA 1.258 57.584 56.400 -0.125 0.000 0.809 273 E CB 0.087 29.710 29.700 -0.128 0.000 0.756 273 E HN 0.430 nan 8.360 nan 0.000 0.459 274 V N 0.254 120.008 119.914 -0.267 0.000 2.307 274 V HA -0.198 3.921 4.120 -0.002 0.000 0.245 274 V C 1.742 177.565 176.094 -0.451 0.000 1.045 274 V CA 1.598 63.639 62.300 -0.432 0.000 1.024 274 V CB -0.407 30.997 31.823 -0.699 0.000 0.651 274 V HN 0.288 nan 8.190 nan 0.000 0.449 275 F N -0.374 119.540 119.950 -0.059 0.000 2.619 275 F HA 0.270 4.796 4.527 -0.002 0.000 0.293 275 F C 1.235 177.038 175.800 0.004 0.000 1.119 275 F CA -0.340 57.648 58.000 -0.020 0.000 1.445 275 F CB -0.392 38.565 39.000 -0.073 0.000 1.119 275 F HN 0.020 nan 8.300 nan 0.000 0.573 276 K N 0.615 121.092 120.400 0.129 0.000 3.653 276 K HA -0.168 4.151 4.320 -0.002 0.000 0.275 276 K C -2.712 174.001 176.600 0.188 0.000 0.962 276 K CA -0.045 56.325 56.287 0.139 0.000 0.773 276 K CB -1.706 30.853 32.500 0.098 0.000 1.463 276 K HN 0.197 nan 8.250 nan 0.000 0.450 277 P HA 0.031 nan 4.420 nan 0.000 0.277 277 P C 0.793 178.324 177.300 0.384 0.000 1.240 277 P CA 0.032 63.279 63.100 0.244 0.000 0.798 277 P CB 1.298 33.096 31.700 0.164 0.000 0.979 278 G N 1.735 110.717 108.800 0.304 0.000 2.539 278 G HA2 0.013 3.972 3.960 -0.002 0.000 0.215 278 G HA3 0.013 3.972 3.960 -0.002 0.000 0.215 278 G C 0.358 175.486 174.900 0.380 0.000 1.141 278 G CA 0.234 45.500 45.100 0.277 0.000 0.806 278 G HN 0.675 nan 8.290 nan 0.000 0.533 279 K N -1.153 119.483 120.400 0.394 0.000 2.568 279 K HA 0.620 4.938 4.320 -0.002 0.000 0.273 279 K C -1.514 175.311 176.600 0.376 0.000 0.951 279 K CA -1.117 55.380 56.287 0.349 0.000 0.854 279 K CB 1.846 34.474 32.500 0.212 0.000 1.424 279 K HN 0.258 nan 8.250 nan 0.000 0.427 280 F N -1.379 118.623 119.950 0.088 0.000 2.719 280 F HA 0.658 5.184 4.527 -0.002 0.000 0.309 280 F C -1.675 174.127 175.800 0.003 0.000 1.138 280 F CA -1.123 56.881 58.000 0.007 0.000 0.943 280 F CB 1.024 39.961 39.000 -0.104 0.000 1.304 280 F HN 0.414 nan 8.300 nan 0.000 0.445 281 V N -0.578 119.402 119.914 0.109 0.000 3.001 281 V HA 0.996 5.114 4.120 -0.002 0.000 0.314 281 V C -0.656 175.416 176.094 -0.036 0.000 1.099 281 V CA -0.253 61.963 62.300 -0.140 0.000 0.989 281 V CB 1.363 33.118 31.823 -0.115 0.000 1.040 281 V HN 1.368 nan 8.190 nan 0.000 0.434 282 T N -0.448 113.953 114.554 -0.256 0.000 2.900 282 T HA 0.828 5.177 4.350 -0.002 0.000 0.295 282 T C -0.336 174.142 174.700 -0.369 0.000 1.044 282 T CA -0.016 61.974 62.100 -0.183 0.000 0.995 282 T CB 1.662 70.480 68.868 -0.082 0.000 1.072 282 T HN 1.620 nan 8.240 nan 0.000 0.473 283 T N 0.711 115.064 114.554 -0.334 0.000 2.886 283 T HA 0.710 5.059 4.350 -0.002 0.000 0.292 283 T C -1.159 173.289 174.700 -0.419 0.000 1.012 283 T CA -0.895 60.907 62.100 -0.497 0.000 0.982 283 T CB 1.546 70.090 68.868 -0.540 0.000 1.018 283 T HN 0.807 nan 8.240 nan 0.000 0.451 284 L N 2.915 123.735 121.223 -0.673 0.000 2.439 284 L HA 0.770 5.108 4.340 -0.002 0.000 0.270 284 L C -2.077 174.569 176.870 -0.373 0.000 0.972 284 L CA -0.861 53.721 54.840 -0.430 0.000 0.836 284 L CB 1.372 43.178 42.059 -0.422 0.000 1.255 284 L HN 0.787 nan 8.230 nan 0.000 0.404 285 F N 4.543 124.444 119.950 -0.082 0.000 2.458 285 F HA 0.781 5.306 4.527 -0.002 0.000 0.336 285 F C -0.213 175.682 175.800 0.159 0.000 1.114 285 F CA -0.610 57.460 58.000 0.116 0.000 0.987 285 F CB 2.185 41.159 39.000 -0.043 0.000 1.130 285 F HN 0.157 nan 8.300 nan 0.000 0.458 286 V N 3.781 123.964 119.914 0.448 0.000 2.668 286 V HA 0.295 4.414 4.120 -0.002 0.000 0.304 286 V C -0.701 175.539 176.094 0.243 0.000 1.071 286 V CA -1.052 61.431 62.300 0.305 0.000 0.894 286 V CB 1.822 33.740 31.823 0.159 0.000 1.008 286 V HN 0.795 nan 8.190 nan 0.000 0.425 287 N N 4.384 123.116 118.700 0.055 0.000 2.405 287 N HA 0.239 4.978 4.740 -0.002 0.000 0.269 287 N C 0.757 176.210 175.510 -0.094 0.000 1.249 287 N CA -0.626 52.290 53.050 -0.224 0.000 0.974 287 N CB 0.568 38.695 38.487 -0.601 0.000 1.204 287 N HN 0.426 nan 8.380 nan 0.000 0.565 288 Q N -0.434 119.298 119.800 -0.114 0.000 2.170 288 Q HA -0.086 4.253 4.340 -0.002 0.000 0.203 288 Q C 1.425 177.400 176.000 -0.042 0.000 0.976 288 Q CA 1.933 57.701 55.803 -0.058 0.000 0.858 288 Q CB -0.748 27.957 28.738 -0.055 0.000 0.907 288 Q HN 0.850 nan 8.270 nan 0.000 0.433 289 S N -0.786 114.880 115.700 -0.055 0.000 2.593 289 S HA 0.106 4.574 4.470 -0.002 0.000 0.217 289 S C 0.994 175.587 174.600 -0.011 0.000 0.966 289 S CA -0.137 58.045 58.200 -0.031 0.000 0.914 289 S CB 0.177 63.355 63.200 -0.036 0.000 0.776 289 S HN 0.150 nan 8.310 nan 0.000 0.523 290 S N 1.552 117.250 115.700 -0.003 0.000 2.560 290 S HA 0.180 4.649 4.470 -0.002 0.000 0.284 290 S C 1.109 175.725 174.600 0.027 0.000 1.327 290 S CA -0.526 57.692 58.200 0.031 0.000 1.055 290 S CB 0.416 63.656 63.200 0.066 0.000 0.868 290 S HN 0.247 nan 8.310 nan 0.000 0.506 291 K N 2.344 122.760 120.400 0.027 0.000 2.515 291 K HA -0.011 4.308 4.320 -0.002 0.000 0.196 291 K C 0.762 177.362 176.600 0.000 0.000 1.038 291 K CA 0.215 56.505 56.287 0.006 0.000 0.967 291 K CB -1.133 31.363 32.500 -0.005 0.000 0.780 291 K HN 0.589 nan 8.250 nan 0.000 0.483 292 C N 2.845 122.165 119.300 0.033 0.000 2.252 292 C HA 0.266 4.725 4.460 -0.002 0.000 0.342 292 C C 0.344 175.356 174.990 0.037 0.000 1.110 292 C CA -0.646 58.397 59.018 0.042 0.000 1.581 292 C CB -1.308 26.531 27.740 0.166 0.000 2.087 292 C HN 0.264 nan 8.230 nan 0.000 0.500 293 R N 3.606 124.110 120.500 0.007 0.000 3.472 293 R HA 0.232 4.571 4.340 -0.002 0.000 0.322 293 R C 0.530 176.828 176.300 -0.003 0.000 1.330 293 R CA -0.027 56.075 56.100 0.003 0.000 1.387 293 R CB 0.526 30.823 30.300 -0.005 0.000 1.446 293 R HN 0.688 nan 8.270 nan 0.000 0.628 294 T N -0.907 113.649 114.554 0.004 0.000 4.278 294 T HA 0.067 4.416 4.350 -0.002 0.000 0.319 294 T C 1.121 175.821 174.700 0.000 0.000 0.904 294 T CA -0.103 61.995 62.100 -0.004 0.000 0.952 294 T CB 0.122 68.983 68.868 -0.012 0.000 1.093 294 T HN 0.047 nan 8.240 nan 0.000 0.464 295 V N 1.387 121.302 119.914 0.002 0.000 2.223 295 V HA -0.008 4.111 4.120 -0.002 0.000 0.244 295 V C 1.814 177.880 176.094 -0.047 0.000 1.045 295 V CA 1.537 63.827 62.300 -0.018 0.000 1.000 295 V CB -0.424 31.390 31.823 -0.015 0.000 0.635 295 V HN 0.465 nan 8.190 nan 0.000 0.445 296 L N 0.548 121.746 121.223 -0.041 0.000 2.805 296 L HA 0.573 4.912 4.340 -0.002 0.000 0.237 296 L C 0.307 177.156 176.870 -0.036 0.000 1.252 296 L CA 0.621 55.432 54.840 -0.048 0.000 1.064 296 L CB -0.853 41.180 42.059 -0.043 0.000 1.361 296 L HN 0.301 nan 8.230 nan 0.000 0.474 297 A N -1.517 121.284 122.820 -0.031 0.000 2.486 297 A HA 0.681 5.000 4.320 -0.002 0.000 0.300 297 A C 0.142 177.712 177.584 -0.022 0.000 1.048 297 A CA -0.525 51.497 52.037 -0.025 0.000 0.696 297 A CB 1.448 20.436 19.000 -0.020 0.000 1.278 297 A HN -0.010 nan 8.150 nan 0.000 0.405 298 S N 1.292 116.980 115.700 -0.020 0.000 3.432 298 S HA -0.076 4.393 4.470 -0.002 0.000 0.521 298 S C -2.384 172.208 174.600 -0.012 0.000 0.696 298 S CA 0.068 58.260 58.200 -0.015 0.000 1.382 298 S CB -0.911 62.281 63.200 -0.013 0.000 0.981 298 S HN 0.659 nan 8.310 nan 0.000 0.813 299 P HA 0.182 nan 4.420 nan 0.000 0.269 299 P C -0.040 177.277 177.300 0.029 0.000 1.209 299 P CA -0.290 62.805 63.100 -0.009 0.000 0.776 299 P CB 0.451 32.139 31.700 -0.020 0.000 0.876 300 Q N 2.020 121.863 119.800 0.071 0.000 2.337 300 Q HA 0.073 4.411 4.340 -0.002 0.000 0.270 300 Q C -0.069 176.051 176.000 0.200 0.000 1.002 300 Q CA 0.818 56.710 55.803 0.150 0.000 0.888 300 Q CB 0.585 29.500 28.738 0.296 0.000 1.222 300 Q HN 0.321 nan 8.270 nan 0.000 0.400 301 K N 3.778 124.250 120.400 0.120 0.000 2.756 301 K HA 0.357 4.675 4.320 -0.002 0.000 0.218 301 K C -1.076 175.558 176.600 0.058 0.000 1.057 301 K CA -0.158 56.202 56.287 0.121 0.000 1.056 301 K CB 0.325 32.868 32.500 0.072 0.000 1.235 301 K HN 0.498 nan 8.250 nan 0.000 0.547 302 I N 2.477 123.064 120.570 0.028 0.000 2.342 302 I HA 0.156 4.325 4.170 -0.002 0.000 0.291 302 I C 0.390 176.596 176.117 0.149 0.000 1.010 302 I CA -0.858 60.432 61.300 -0.016 0.000 1.308 302 I CB 1.357 39.194 38.000 -0.272 0.000 1.400 302 I HN 0.512 nan 8.210 nan 0.000 0.488 303 E N 4.810 125.082 120.200 0.119 0.000 2.558 303 E HA 0.150 4.499 4.350 -0.002 0.000 0.255 303 E C 1.060 177.750 176.600 0.150 0.000 0.968 303 E CA 1.299 57.765 56.400 0.110 0.000 0.939 303 E CB 0.214 29.947 29.700 0.054 0.000 0.921 303 E HN 0.785 nan 8.360 nan 0.000 0.477 304 G N 3.252 112.075 108.800 0.037 0.000 2.179 304 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.260 304 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.260 304 G C -0.078 174.619 174.900 -0.338 0.000 0.977 304 G CA 0.200 45.209 45.100 -0.152 0.000 0.641 304 G HN 0.400 nan 8.290 nan 0.000 0.533 305 F N 0.134 120.118 119.950 0.056 0.000 2.546 305 F HA 0.687 5.213 4.527 -0.002 0.000 0.320 305 F C 0.338 176.226 175.800 0.146 0.000 1.076 305 F CA -0.971 57.092 58.000 0.105 0.000 0.928 305 F CB 2.064 41.124 39.000 0.100 0.000 1.189 305 F HN 0.004 nan 8.300 nan 0.000 0.465 306 K N 2.405 122.998 120.400 0.321 0.000 2.206 306 K HA 0.420 4.739 4.320 -0.002 0.000 0.264 306 K C -0.491 176.198 176.600 0.149 0.000 0.967 306 K CA -0.791 55.609 56.287 0.188 0.000 0.844 306 K CB 1.178 33.728 32.500 0.083 0.000 1.099 306 K HN 0.677 nan 8.250 nan 0.000 0.441 307 R N 5.306 125.805 120.500 -0.001 0.000 2.267 307 R HA 0.132 4.471 4.340 -0.002 0.000 0.319 307 R C 0.447 176.572 176.300 -0.293 0.000 1.067 307 R CA -0.042 55.803 56.100 -0.424 0.000 0.936 307 R CB 0.407 30.449 30.300 -0.431 0.000 1.006 307 R HN 0.774 nan 8.270 nan 0.000 0.452 308 L N 2.306 123.324 121.223 -0.342 0.000 2.200 308 L HA 0.195 4.534 4.340 -0.002 0.000 0.200 308 L C 0.279 177.051 176.870 -0.164 0.000 1.072 308 L CA 0.736 55.465 54.840 -0.184 0.000 0.787 308 L CB 0.090 42.071 42.059 -0.130 0.000 0.957 308 L HN 0.583 nan 8.230 nan 0.000 0.459 309 D N -1.809 118.457 120.400 -0.224 0.000 2.645 309 D HA 0.350 4.989 4.640 -0.002 0.000 0.228 309 D C -1.618 174.566 176.300 -0.192 0.000 1.148 309 D CA -0.198 53.734 54.000 -0.112 0.000 0.860 309 D CB 3.261 44.103 40.800 0.070 0.000 1.548 309 D HN -0.122 nan 8.370 nan 0.000 0.460 310 C N 1.936 121.183 119.300 -0.087 0.000 2.727 310 C HA 0.370 4.829 4.460 -0.002 0.000 0.369 310 C C -1.422 173.567 174.990 -0.002 0.000 1.067 310 C CA -0.228 58.726 59.018 -0.106 0.000 1.273 310 C CB 0.417 28.058 27.740 -0.165 0.000 1.778 310 C HN 0.491 nan 8.230 nan 0.000 0.467 311 Q N 2.960 122.809 119.800 0.082 0.000 2.394 311 Q HA 0.730 5.069 4.340 -0.002 0.000 0.273 311 Q C -0.665 175.357 176.000 0.037 0.000 1.089 311 Q CA -0.363 55.487 55.803 0.079 0.000 0.812 311 Q CB 2.645 31.463 28.738 0.134 0.000 1.353 311 Q HN 0.852 nan 8.270 nan 0.000 0.438 312 S N -0.152 115.550 115.700 0.003 0.000 2.599 312 S HA 0.955 5.424 4.470 -0.002 0.000 0.294 312 S C -1.103 173.468 174.600 -0.048 0.000 1.094 312 S CA -0.670 57.506 58.200 -0.041 0.000 0.931 312 S CB 2.187 65.334 63.200 -0.088 0.000 1.093 312 S HN 0.736 nan 8.310 nan 0.000 0.488 313 A N 1.732 124.475 122.820 -0.127 0.000 2.587 313 A HA 0.800 5.119 4.320 -0.002 0.000 0.293 313 A C -1.148 176.110 177.584 -0.543 0.000 1.087 313 A CA -0.923 50.876 52.037 -0.396 0.000 0.692 313 A CB 1.481 20.063 19.000 -0.697 0.000 1.291 313 A HN 0.851 nan 8.150 nan 0.000 0.407 314 M N 2.175 121.456 119.600 -0.533 0.000 2.078 314 M HA 0.489 4.968 4.480 -0.002 0.000 0.320 314 M C -1.457 174.654 176.300 -0.316 0.000 0.969 314 M CA 0.007 55.111 55.300 -0.327 0.000 0.929 314 M CB 0.849 33.376 32.600 -0.123 0.000 1.504 314 M HN 0.643 nan 8.290 nan 0.000 0.419 315 F N 0.660 120.677 119.950 0.112 0.000 2.450 315 F HA 0.446 4.972 4.527 -0.002 0.000 0.361 315 F C 1.554 177.460 175.800 0.176 0.000 1.092 315 F CA -0.936 57.148 58.000 0.140 0.000 1.105 315 F CB -0.051 39.087 39.000 0.230 0.000 1.458 315 F HN 0.481 nan 8.300 nan 0.000 0.496 316 N N 0.481 119.437 118.700 0.427 0.000 2.100 316 N HA -0.258 4.481 4.740 -0.002 0.000 0.199 316 N C 0.378 176.020 175.510 0.219 0.000 1.017 316 N CA 2.588 55.807 53.050 0.281 0.000 0.890 316 N CB -0.355 38.299 38.487 0.278 0.000 1.080 316 N HN 0.593 nan 8.380 nan 0.000 0.525 317 D N -3.213 117.335 120.400 0.247 0.000 2.520 317 D HA 0.182 4.821 4.640 -0.002 0.000 0.223 317 D C -0.808 175.476 176.300 -0.027 0.000 1.186 317 D CA -0.119 53.909 54.000 0.046 0.000 0.821 317 D CB 0.527 41.267 40.800 -0.099 0.000 1.072 317 D HN 0.235 nan 8.370 nan 0.000 0.518 318 Y N 0.821 121.293 120.300 0.287 0.000 2.377 318 Y HA 0.427 4.975 4.550 -0.002 0.000 0.339 318 Y C 0.406 176.453 175.900 0.246 0.000 1.011 318 Y CA -1.104 57.194 58.100 0.329 0.000 1.093 318 Y CB 1.038 39.851 38.460 0.587 0.000 1.201 318 Y HN -0.247 nan 8.280 nan 0.000 0.455 319 N N 2.444 121.321 118.700 0.296 0.000 2.509 319 N HA 0.348 5.087 4.740 -0.002 0.000 0.287 319 N C -1.502 174.087 175.510 0.132 0.000 1.121 319 N CA -0.274 52.841 53.050 0.109 0.000 0.977 319 N CB 1.386 39.898 38.487 0.041 0.000 1.167 319 N HN 0.561 nan 8.380 nan 0.000 0.476 320 F N 0.923 120.737 119.950 -0.228 0.000 2.588 320 F HA 0.598 5.123 4.527 -0.002 0.000 0.310 320 F C -1.319 174.307 175.800 -0.290 0.000 1.082 320 F CA -0.620 57.168 58.000 -0.355 0.000 0.929 320 F CB 1.333 40.038 39.000 -0.490 0.000 1.254 320 F HN 0.115 nan 8.300 nan 0.000 0.455 321 V N 5.824 124.910 119.914 -1.380 0.000 2.733 321 V HA 0.409 4.528 4.120 -0.002 0.000 0.306 321 V C -1.444 173.973 176.094 -1.129 0.000 1.084 321 V CA -0.835 60.923 62.300 -0.904 0.000 0.905 321 V CB 1.751 33.288 31.823 -0.476 0.000 1.010 321 V HN 0.686 nan 8.190 nan 0.000 0.424 322 F N 4.157 123.678 119.950 -0.716 0.000 2.495 322 F HA 0.850 5.376 4.527 -0.002 0.000 0.327 322 F C 0.091 175.713 175.800 -0.297 0.000 1.103 322 F CA 0.015 57.744 58.000 -0.451 0.000 0.949 322 F CB 2.084 41.026 39.000 -0.096 0.000 1.142 322 F HN 0.629 nan 8.300 nan 0.000 0.457 323 T N 1.403 115.309 114.554 -1.080 0.000 2.903 323 T HA 0.723 5.071 4.350 -0.002 0.000 0.299 323 T C -1.030 172.947 174.700 -1.205 0.000 1.093 323 T CA -0.656 60.891 62.100 -0.922 0.000 1.002 323 T CB 1.405 69.959 68.868 -0.523 0.000 1.127 323 T HN 0.852 nan 8.240 nan 0.000 0.488 324 S N 1.400 116.515 115.700 -0.976 0.000 2.557 324 S HA 0.814 5.283 4.470 -0.002 0.000 0.291 324 S C -1.355 172.765 174.600 -0.800 0.000 1.116 324 S CA -0.829 56.947 58.200 -0.706 0.000 0.992 324 S CB 0.595 63.594 63.200 -0.335 0.000 1.028 324 S HN 0.627 nan 8.310 nan 0.000 0.484 325 F N 0.878 120.456 119.950 -0.619 0.000 2.577 325 F HA 0.878 5.404 4.527 -0.002 0.000 0.318 325 F C 0.301 175.948 175.800 -0.256 0.000 1.065 325 F CA -0.634 57.039 58.000 -0.545 0.000 0.929 325 F CB 2.431 40.767 39.000 -1.107 0.000 1.237 325 F HN 0.982 nan 8.300 nan 0.000 0.468 326 A N 2.067 125.032 122.820 0.242 0.000 2.486 326 A HA 0.580 4.899 4.320 -0.002 0.000 0.300 326 A C -1.117 176.659 177.584 0.320 0.000 1.048 326 A CA -0.934 51.264 52.037 0.269 0.000 0.696 326 A CB 1.598 20.672 19.000 0.123 0.000 1.278 326 A HN 0.742 nan 8.150 nan 0.000 0.405 327 K N 1.559 122.068 120.400 0.182 0.000 2.355 327 K HA 0.176 4.495 4.320 -0.002 0.000 0.270 327 K C 0.244 176.768 176.600 -0.126 0.000 1.003 327 K CA -0.305 55.833 56.287 -0.249 0.000 0.957 327 K CB 0.470 32.787 32.500 -0.305 0.000 0.939 327 K HN 0.630 nan 8.250 nan 0.000 0.482 328 K N 0.000 120.290 120.400 -0.184 0.000 2.780 328 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 328 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 328 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543