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 3lib_1_F DATA FIRST_RESID 39 DATA SEQUENCE EKLAYQQSVE MASNYANQFD ADMKANLAIA RTISTTMESY ETADRDEALL DATA SEQUENCE ILENLLRDNP HLLGTYVAFE PDAFDGKDAE YTNSPAHDGT GRFVPYWNKM DATA SEQUENCE NGTASVAPLL HYDSSDYYQL PKATEKDVLT EPYFYEGVFM VSYVSPIMKE DATA SEQUENCE GEFAGIGGVD VSLEYVDEVV SKVRTFDTGY AFMVSNSGVI LSHPTHKDWI DATA SEQUENCE GKKDLYDFGG EELEKASRDI KNGIGGHLET ADPTTGKTVI LFYEPVETGD DATA SEQUENCE FAFVLVVPKE EMLAGVADLR E 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.587 176.600 -0.022 0.000 1.382 39 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 39 E CB 0.000 29.703 29.700 0.005 0.000 0.812 40 K N 0.677 121.023 120.400 -0.088 0.000 3.436 40 K HA -0.196 4.123 4.320 -0.001 0.000 0.260 40 K C 0.616 177.198 176.600 -0.030 0.000 1.281 40 K CA 1.225 57.438 56.287 -0.123 0.000 0.925 40 K CB -0.674 31.783 32.500 -0.072 0.000 1.495 40 K HN 0.328 nan 8.250 nan 0.000 0.528 41 L N -4.998 116.259 121.223 0.055 0.000 4.478 41 L HA 0.484 4.823 4.340 -0.001 0.000 0.444 41 L C 1.421 178.378 176.870 0.145 0.000 1.013 41 L CA 1.017 55.918 54.840 0.101 0.000 1.688 41 L CB -0.589 41.503 42.059 0.055 0.000 1.834 41 L HN -0.072 nan 8.230 nan 0.000 0.629 42 A N 0.442 123.372 122.820 0.184 0.000 1.927 42 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 42 A C 1.929 179.656 177.584 0.238 0.000 1.185 42 A CA 2.337 54.503 52.037 0.214 0.000 0.639 42 A CB -0.989 18.175 19.000 0.273 0.000 0.820 42 A HN 0.509 nan 8.150 nan 0.000 0.451 43 Y N -0.872 119.465 120.300 0.062 0.000 1.978 43 Y HA -0.344 4.206 4.550 -0.001 0.000 0.247 43 Y C 2.592 178.481 175.900 -0.018 0.000 1.102 43 Y CA 1.853 60.000 58.100 0.079 0.000 1.069 43 Y CB -1.375 37.143 38.460 0.096 0.000 0.954 43 Y HN 0.456 nan 8.280 nan 0.000 0.488 44 Q N -0.473 119.454 119.800 0.211 0.000 2.265 44 Q HA -0.408 3.931 4.340 -0.001 0.000 0.219 44 Q C 2.314 178.310 176.000 -0.006 0.000 1.031 44 Q CA 2.663 58.523 55.803 0.094 0.000 0.949 44 Q CB -0.346 28.438 28.738 0.076 0.000 1.022 44 Q HN 0.639 nan 8.270 nan 0.000 0.419 45 Q N -1.304 118.479 119.800 -0.028 0.000 2.245 45 Q HA -0.074 4.265 4.340 -0.001 0.000 0.201 45 Q C 1.890 177.787 176.000 -0.171 0.000 0.955 45 Q CA 1.177 56.936 55.803 -0.074 0.000 0.870 45 Q CB 0.123 28.838 28.738 -0.039 0.000 0.945 45 Q HN 0.269 nan 8.270 nan 0.000 0.461 46 S N -0.373 115.117 115.700 -0.349 0.000 2.371 46 S HA -0.089 4.380 4.470 -0.001 0.000 0.224 46 S C 1.921 176.168 174.600 -0.589 0.000 1.029 46 S CA 1.033 58.843 58.200 -0.649 0.000 0.978 46 S CB -0.078 62.218 63.200 -1.508 0.000 0.833 46 S HN 0.283 nan 8.310 nan 0.000 0.466 47 V N 1.774 121.400 119.914 -0.480 0.000 2.317 47 V HA -0.222 3.897 4.120 -0.001 0.000 0.251 47 V C 2.489 178.538 176.094 -0.076 0.000 1.065 47 V CA 2.196 64.429 62.300 -0.112 0.000 1.049 47 V CB -0.744 31.117 31.823 0.064 0.000 0.651 47 V HN 0.399 nan 8.190 nan 0.000 0.450 48 E N -0.237 119.905 120.200 -0.097 0.000 2.077 48 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 48 E C 2.139 178.680 176.600 -0.098 0.000 0.989 48 E CA 1.669 58.021 56.400 -0.079 0.000 0.800 48 E CB -0.327 29.326 29.700 -0.078 0.000 0.746 48 E HN 0.547 nan 8.360 nan 0.000 0.452 49 M N -0.596 118.940 119.600 -0.107 0.000 2.067 49 M HA -0.148 4.331 4.480 -0.001 0.000 0.260 49 M C 2.229 178.537 176.300 0.014 0.000 1.069 49 M CA 1.768 57.012 55.300 -0.094 0.000 1.117 49 M CB -0.284 32.317 32.600 0.002 0.000 1.334 49 M HN 0.231 nan 8.290 nan 0.000 0.407 50 A N -1.066 121.816 122.820 0.104 0.000 1.986 50 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 50 A C 2.212 179.845 177.584 0.082 0.000 1.171 50 A CA 2.381 54.550 52.037 0.220 0.000 0.640 50 A CB -0.925 18.223 19.000 0.247 0.000 0.811 50 A HN 0.519 nan 8.150 nan 0.000 0.451 51 S N -0.639 115.074 115.700 0.021 0.000 2.395 51 S HA -0.126 4.343 4.470 -0.001 0.000 0.225 51 S C 2.070 176.638 174.600 -0.052 0.000 1.027 51 S CA 1.160 59.361 58.200 0.001 0.000 0.965 51 S CB -0.474 62.723 63.200 -0.005 0.000 0.812 51 S HN 0.654 nan 8.310 nan 0.000 0.482 52 N N 0.638 119.267 118.700 -0.119 0.000 2.058 52 N HA -0.088 4.651 4.740 -0.001 0.000 0.191 52 N C 1.540 176.922 175.510 -0.214 0.000 1.037 52 N CA 1.924 54.859 53.050 -0.191 0.000 0.848 52 N CB -0.803 37.510 38.487 -0.290 0.000 1.021 52 N HN 0.591 nan 8.380 nan 0.000 0.422 53 Y N 0.816 120.944 120.300 -0.286 0.000 2.114 53 Y HA -0.227 4.323 4.550 -0.001 0.000 0.282 53 Y C 2.477 178.220 175.900 -0.261 0.000 1.165 53 Y CA 1.383 59.228 58.100 -0.425 0.000 1.148 53 Y CB -0.365 37.413 38.460 -1.136 0.000 0.972 53 Y HN 0.168 nan 8.280 nan 0.000 0.504 54 A N 0.274 123.027 122.820 -0.111 0.000 1.978 54 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 54 A C 1.855 179.516 177.584 0.128 0.000 1.170 54 A CA 1.983 54.064 52.037 0.074 0.000 0.636 54 A CB -0.515 18.549 19.000 0.107 0.000 0.810 54 A HN 0.459 nan 8.150 nan 0.000 0.448 55 N N -0.540 118.189 118.700 0.048 0.000 2.376 55 N HA -0.048 4.691 4.740 -0.001 0.000 0.177 55 N C 1.778 177.296 175.510 0.014 0.000 1.024 55 N CA 0.990 54.059 53.050 0.032 0.000 0.893 55 N CB -0.317 38.165 38.487 -0.009 0.000 0.980 55 N HN 0.662 nan 8.380 nan 0.000 0.439 56 Q N -0.421 119.365 119.800 -0.024 0.000 2.079 56 Q HA 0.011 4.350 4.340 -0.001 0.000 0.200 56 Q C 1.311 177.226 176.000 -0.143 0.000 0.974 56 Q CA 1.157 56.882 55.803 -0.130 0.000 0.840 56 Q CB -0.137 28.453 28.738 -0.246 0.000 0.898 56 Q HN 0.320 nan 8.270 nan 0.000 0.430 57 F N 0.548 120.519 119.950 0.035 0.000 2.259 57 F HA -0.126 4.400 4.527 -0.002 0.000 0.298 57 F C 1.904 177.746 175.800 0.071 0.000 1.088 57 F CA 0.943 58.991 58.000 0.080 0.000 1.358 57 F CB -0.134 38.949 39.000 0.137 0.000 1.040 57 F HN 0.067 nan 8.300 nan 0.000 0.505 58 D N 0.317 120.844 120.400 0.212 0.000 2.228 58 D HA -0.190 4.449 4.640 -0.001 0.000 0.203 58 D C 2.174 178.520 176.300 0.077 0.000 0.988 58 D CA 1.206 55.282 54.000 0.127 0.000 0.864 58 D CB -0.096 40.757 40.800 0.087 0.000 0.928 58 D HN 0.196 nan 8.370 nan 0.000 0.469 59 A N 0.535 123.381 122.820 0.044 0.000 1.873 59 A HA -0.161 4.158 4.320 -0.001 0.000 0.215 59 A C 1.875 179.464 177.584 0.008 0.000 1.186 59 A CA 1.775 53.817 52.037 0.008 0.000 0.616 59 A CB -0.448 18.538 19.000 -0.023 0.000 0.823 59 A HN 0.271 nan 8.150 nan 0.000 0.442 60 D N -0.127 120.289 120.400 0.026 0.000 2.183 60 D HA -0.112 4.527 4.640 -0.001 0.000 0.203 60 D C 1.968 178.268 176.300 -0.000 0.000 0.969 60 D CA 1.325 55.339 54.000 0.024 0.000 0.842 60 D CB -0.381 40.468 40.800 0.082 0.000 0.957 60 D HN 0.513 nan 8.370 nan 0.000 0.484 61 M N 0.557 120.200 119.600 0.071 0.000 2.229 61 M HA -0.090 4.389 4.480 -0.001 0.000 0.264 61 M C 2.267 178.586 176.300 0.033 0.000 1.063 61 M CA 1.028 56.387 55.300 0.097 0.000 1.114 61 M CB -0.114 32.607 32.600 0.203 0.000 1.387 61 M HN -0.167 nan 8.290 nan 0.000 0.420 62 K N 0.584 120.996 120.400 0.019 0.000 2.217 62 K HA -0.025 4.294 4.320 -0.001 0.000 0.202 62 K C 1.870 178.440 176.600 -0.050 0.000 1.051 62 K CA 1.136 57.425 56.287 0.003 0.000 0.952 62 K CB 0.057 32.561 32.500 0.007 0.000 0.736 62 K HN 0.288 nan 8.250 nan 0.000 0.453 63 A N 0.778 123.547 122.820 -0.084 0.000 1.975 63 A HA -0.049 4.270 4.320 -0.001 0.000 0.215 63 A C 1.635 179.114 177.584 -0.174 0.000 1.170 63 A CA 0.836 52.813 52.037 -0.100 0.000 0.656 63 A CB -0.326 18.627 19.000 -0.078 0.000 0.821 63 A HN 0.253 nan 8.150 nan 0.000 0.449 64 N N 0.126 118.641 118.700 -0.308 0.000 2.104 64 N HA -0.150 4.589 4.740 -0.001 0.000 0.190 64 N C 1.577 176.838 175.510 -0.415 0.000 1.024 64 N CA 1.510 54.235 53.050 -0.543 0.000 0.853 64 N CB -0.466 37.260 38.487 -1.269 0.000 1.008 64 N HN 0.412 nan 8.380 nan 0.000 0.424 65 L N 1.093 122.161 121.223 -0.258 0.000 2.109 65 L HA 0.088 4.427 4.340 -0.001 0.000 0.207 65 L C 2.097 178.949 176.870 -0.031 0.000 1.086 65 L CA 1.282 56.122 54.840 0.001 0.000 0.760 65 L CB -0.948 41.188 42.059 0.129 0.000 0.910 65 L HN 0.100 nan 8.230 nan 0.000 0.437 66 A N -0.043 122.742 122.820 -0.058 0.000 1.908 66 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 66 A C 2.256 179.801 177.584 -0.066 0.000 1.181 66 A CA 2.191 54.198 52.037 -0.049 0.000 0.627 66 A CB -0.875 18.096 19.000 -0.050 0.000 0.818 66 A HN 0.514 nan 8.150 nan 0.000 0.445 67 I N -0.276 120.235 120.570 -0.099 0.000 2.127 67 I HA -0.307 3.862 4.170 -0.001 0.000 0.241 67 I C 3.009 179.068 176.117 -0.098 0.000 1.075 67 I CA 1.236 62.472 61.300 -0.106 0.000 1.334 67 I CB -0.507 37.410 38.000 -0.138 0.000 1.040 67 I HN 0.358 nan 8.210 nan 0.000 0.405 68 A N 0.912 123.675 122.820 -0.095 0.000 1.908 68 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 68 A C 2.394 179.942 177.584 -0.058 0.000 1.181 68 A CA 1.634 53.619 52.037 -0.086 0.000 0.627 68 A CB -0.637 18.343 19.000 -0.034 0.000 0.818 68 A HN 0.334 nan 8.150 nan 0.000 0.445 69 R N -0.948 119.533 120.500 -0.032 0.000 2.105 69 R HA -0.092 4.248 4.340 -0.001 0.000 0.239 69 R C 2.167 178.451 176.300 -0.027 0.000 1.135 69 R CA 1.846 57.934 56.100 -0.020 0.000 0.967 69 R CB -0.693 29.603 30.300 -0.006 0.000 0.861 69 R HN 0.536 nan 8.270 nan 0.000 0.442 70 T N 1.011 115.542 114.554 -0.038 0.000 2.904 70 T HA -0.002 4.348 4.350 -0.001 0.000 0.267 70 T C 1.856 176.533 174.700 -0.039 0.000 1.059 70 T CA 0.817 62.896 62.100 -0.035 0.000 1.137 70 T CB -0.035 68.807 68.868 -0.044 0.000 0.879 70 T HN 0.143 nan 8.240 nan 0.000 0.467 71 I N 1.808 122.343 120.570 -0.058 0.000 2.252 71 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 71 I C 2.818 178.915 176.117 -0.034 0.000 1.102 71 I CA 1.405 62.668 61.300 -0.061 0.000 1.385 71 I CB -0.295 37.645 38.000 -0.100 0.000 1.064 71 I HN 0.351 nan 8.210 nan 0.000 0.414 72 S N -0.519 115.157 115.700 -0.039 0.000 2.348 72 S HA -0.133 4.336 4.470 -0.001 0.000 0.219 72 S C 2.028 176.634 174.600 0.011 0.000 1.033 72 S CA 1.367 59.550 58.200 -0.029 0.000 0.974 72 S CB -0.790 62.376 63.200 -0.057 0.000 0.868 72 S HN 0.283 nan 8.310 nan 0.000 0.459 73 T N 2.469 117.028 114.554 0.008 0.000 2.653 73 T HA -0.146 4.203 4.350 -0.001 0.000 0.268 73 T C 1.927 176.656 174.700 0.049 0.000 1.035 73 T CA 2.247 64.362 62.100 0.026 0.000 1.154 73 T CB -1.261 67.617 68.868 0.016 0.000 0.862 73 T HN 0.617 nan 8.240 nan 0.000 0.441 74 T N 2.447 117.025 114.554 0.038 0.000 2.652 74 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 74 T C 2.071 176.851 174.700 0.133 0.000 1.039 74 T CA 1.229 63.362 62.100 0.055 0.000 1.153 74 T CB -0.328 68.541 68.868 0.002 0.000 0.863 74 T HN 0.203 nan 8.240 nan 0.000 0.428 75 M N 1.263 120.958 119.600 0.159 0.000 2.106 75 M HA -0.107 4.372 4.480 -0.001 0.000 0.259 75 M C 2.192 178.676 176.300 0.307 0.000 1.068 75 M CA 1.511 57.005 55.300 0.323 0.000 1.100 75 M CB -1.179 31.636 32.600 0.359 0.000 1.351 75 M HN 0.420 nan 8.290 nan 0.000 0.404 76 E N -0.229 120.081 120.200 0.183 0.000 2.209 76 E HA -0.138 4.211 4.350 -0.001 0.000 0.196 76 E C 1.549 178.233 176.600 0.140 0.000 0.993 76 E CA 1.522 58.007 56.400 0.143 0.000 0.819 76 E CB -0.038 29.712 29.700 0.082 0.000 0.745 76 E HN 0.485 nan 8.360 nan 0.000 0.477 77 S N -0.422 115.371 115.700 0.155 0.000 2.539 77 S HA 0.005 4.474 4.470 -0.001 0.000 0.221 77 S C 0.186 174.897 174.600 0.187 0.000 0.987 77 S CA -0.480 57.799 58.200 0.132 0.000 0.929 77 S CB 0.132 63.394 63.200 0.103 0.000 0.832 77 S HN 0.225 nan 8.310 nan 0.000 0.492 78 Y N 4.672 125.022 120.300 0.084 0.000 2.530 78 Y HA 0.206 4.755 4.550 -0.001 0.000 0.340 78 Y C 1.261 177.175 175.900 0.024 0.000 1.247 78 Y CA -1.265 56.883 58.100 0.080 0.000 1.727 78 Y CB -0.638 37.914 38.460 0.153 0.000 1.613 78 Y HN 0.065 nan 8.280 nan 0.000 0.464 79 E N 1.552 121.661 120.200 -0.151 0.000 2.026 79 E HA -0.237 4.112 4.350 -0.001 0.000 0.206 79 E C 1.858 178.158 176.600 -0.501 0.000 1.028 79 E CA 2.278 58.523 56.400 -0.259 0.000 0.845 79 E CB -0.471 29.145 29.700 -0.141 0.000 0.772 79 E HN 0.649 nan 8.360 nan 0.000 0.462 80 T N 0.871 115.097 114.554 -0.546 0.000 2.701 80 T HA -0.252 4.097 4.350 -0.001 0.000 0.265 80 T C 1.033 175.286 174.700 -0.745 0.000 1.032 80 T CA 2.194 63.962 62.100 -0.553 0.000 1.158 80 T CB -0.541 68.078 68.868 -0.415 0.000 0.854 80 T HN 0.549 nan 8.240 nan 0.000 0.463 81 A N 1.733 123.748 122.820 -1.341 0.000 2.610 81 A HA -0.180 4.139 4.320 -0.001 0.000 0.299 81 A C 0.287 177.563 177.584 -0.514 0.000 1.487 81 A CA 0.830 52.224 52.037 -1.072 0.000 0.743 81 A CB -1.810 16.502 19.000 -1.148 0.000 1.070 81 A HN 0.650 nan 8.150 nan 0.000 0.439 82 D N -0.302 120.081 120.400 -0.029 0.000 2.313 82 D HA 0.291 4.930 4.640 -0.001 0.000 0.239 82 D C 1.394 177.830 176.300 0.226 0.000 1.142 82 D CA -0.568 53.503 54.000 0.117 0.000 0.847 82 D CB 0.460 41.348 40.800 0.148 0.000 1.082 82 D HN 0.490 nan 8.370 nan 0.000 0.480 83 R N 2.642 123.153 120.500 0.019 0.000 2.105 83 R HA -0.133 4.206 4.340 -0.001 0.000 0.239 83 R C 1.010 177.254 176.300 -0.094 0.000 1.135 83 R CA 1.198 57.105 56.100 -0.322 0.000 0.967 83 R CB 0.171 30.037 30.300 -0.724 0.000 0.861 83 R HN 0.541 nan 8.270 nan 0.000 0.442 84 D N 0.134 120.559 120.400 0.041 0.000 2.103 84 D HA -0.147 4.492 4.640 -0.001 0.000 0.199 84 D C 1.737 178.121 176.300 0.141 0.000 0.978 84 D CA 0.990 55.060 54.000 0.116 0.000 0.829 84 D CB -0.112 40.755 40.800 0.110 0.000 0.981 84 D HN 0.238 nan 8.370 nan 0.000 0.464 85 E N 0.928 121.214 120.200 0.144 0.000 2.049 85 E HA -0.229 4.120 4.350 -0.001 0.000 0.198 85 E C 1.966 178.625 176.600 0.099 0.000 1.007 85 E CA 1.654 58.129 56.400 0.126 0.000 0.809 85 E CB -0.100 29.715 29.700 0.193 0.000 0.749 85 E HN 0.171 nan 8.360 nan 0.000 0.450 86 A N 0.457 123.377 122.820 0.167 0.000 1.873 86 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 86 A C 2.246 179.950 177.584 0.200 0.000 1.193 86 A CA 1.880 54.024 52.037 0.177 0.000 0.629 86 A CB -0.965 18.248 19.000 0.355 0.000 0.826 86 A HN 0.340 nan 8.150 nan 0.000 0.447 87 L N -0.617 120.784 121.223 0.296 0.000 2.079 87 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 87 L C 2.556 179.564 176.870 0.230 0.000 1.081 87 L CA 1.095 56.153 54.840 0.364 0.000 0.752 87 L CB -0.518 41.792 42.059 0.418 0.000 0.896 87 L HN 0.468 nan 8.230 nan 0.000 0.433 88 L N 0.028 121.323 121.223 0.119 0.000 1.956 88 L HA -0.287 4.052 4.340 -0.001 0.000 0.216 88 L C 2.597 179.409 176.870 -0.097 0.000 1.073 88 L CA 2.024 56.864 54.840 0.001 0.000 0.762 88 L CB -0.295 41.768 42.059 0.007 0.000 0.889 88 L HN 0.225 nan 8.230 nan 0.000 0.433 89 I N -0.120 120.411 120.570 -0.066 0.000 2.145 89 I HA -0.421 3.748 4.170 -0.001 0.000 0.244 89 I C 2.610 178.647 176.117 -0.133 0.000 1.075 89 I CA 1.571 62.809 61.300 -0.103 0.000 1.332 89 I CB -0.550 37.394 38.000 -0.093 0.000 1.033 89 I HN 0.349 nan 8.210 nan 0.000 0.410 90 L N 0.296 121.476 121.223 -0.071 0.000 1.970 90 L HA -0.255 4.085 4.340 -0.001 0.000 0.212 90 L C 2.714 179.381 176.870 -0.338 0.000 1.071 90 L CA 1.670 56.471 54.840 -0.065 0.000 0.751 90 L CB -0.778 41.397 42.059 0.193 0.000 0.889 90 L HN 0.321 nan 8.230 nan 0.000 0.432 91 E N 0.393 120.102 120.200 -0.818 0.000 2.065 91 E HA -0.282 4.067 4.350 -0.001 0.000 0.201 91 E C 1.973 178.176 176.600 -0.662 0.000 1.016 91 E CA 1.848 57.426 56.400 -1.370 0.000 0.818 91 E CB 0.022 28.779 29.700 -1.572 0.000 0.749 91 E HN 0.450 nan 8.360 nan 0.000 0.453 92 N N 0.317 118.765 118.700 -0.421 0.000 2.120 92 N HA -0.157 4.583 4.740 -0.001 0.000 0.188 92 N C 1.972 177.342 175.510 -0.233 0.000 1.024 92 N CA 0.958 53.839 53.050 -0.282 0.000 0.852 92 N CB -0.326 38.043 38.487 -0.197 0.000 1.003 92 N HN 0.222 nan 8.380 nan 0.000 0.424 93 L N 0.414 121.509 121.223 -0.213 0.000 2.291 93 L HA 0.026 4.365 4.340 -0.001 0.000 0.214 93 L C 2.255 179.018 176.870 -0.179 0.000 1.120 93 L CA 0.328 55.064 54.840 -0.172 0.000 0.799 93 L CB -0.204 41.766 42.059 -0.148 0.000 0.925 93 L HN 0.174 nan 8.230 nan 0.000 0.446 94 L N 0.056 121.150 121.223 -0.215 0.000 2.072 94 L HA -0.183 4.156 4.340 -0.001 0.000 0.205 94 L C 2.802 179.561 176.870 -0.185 0.000 1.079 94 L CA 1.405 56.134 54.840 -0.185 0.000 0.752 94 L CB -0.131 41.812 42.059 -0.194 0.000 0.906 94 L HN 0.297 nan 8.230 nan 0.000 0.436 95 R N -0.002 120.365 120.500 -0.221 0.000 2.062 95 R HA -0.210 4.130 4.340 -0.001 0.000 0.229 95 R C 1.655 177.858 176.300 -0.162 0.000 1.128 95 R CA 1.836 57.821 56.100 -0.192 0.000 0.960 95 R CB -0.180 29.992 30.300 -0.214 0.000 0.855 95 R HN 0.252 nan 8.270 nan 0.000 0.432 96 D N -0.191 120.112 120.400 -0.162 0.000 2.378 96 D HA -0.036 4.603 4.640 -0.001 0.000 0.227 96 D C -0.550 175.662 176.300 -0.147 0.000 1.012 96 D CA 0.544 54.459 54.000 -0.142 0.000 0.905 96 D CB 0.113 40.834 40.800 -0.131 0.000 0.895 96 D HN 0.132 nan 8.370 nan 0.000 0.532 97 N N 0.005 118.607 118.700 -0.163 0.000 2.716 97 N HA 0.081 4.820 4.740 -0.001 0.000 0.245 97 N C -2.246 173.143 175.510 -0.203 0.000 1.495 97 N CA -0.747 52.199 53.050 -0.174 0.000 0.759 97 N CB 1.863 40.259 38.487 -0.151 0.000 1.261 97 N HN 0.107 nan 8.380 nan 0.000 0.515 98 P HA -0.134 nan 4.420 nan 0.000 0.223 98 P C 0.536 177.664 177.300 -0.287 0.000 1.144 98 P CA 1.285 64.221 63.100 -0.274 0.000 0.783 98 P CB 0.191 31.695 31.700 -0.328 0.000 0.771 99 H N -1.396 117.542 119.070 -0.221 0.000 2.539 99 H HA 0.201 4.756 4.556 -0.001 0.000 0.267 99 H C 0.906 175.996 175.328 -0.398 0.000 0.982 99 H CA -0.569 55.217 56.048 -0.437 0.000 1.146 99 H CB -0.084 29.310 29.762 -0.613 0.000 1.382 99 H HN 0.074 nan 8.280 nan 0.000 0.577 100 L N 1.696 122.837 121.223 -0.138 0.000 2.360 100 L HA -0.021 4.318 4.340 -0.001 0.000 0.276 100 L C 1.304 178.140 176.870 -0.057 0.000 1.121 100 L CA -0.021 54.765 54.840 -0.090 0.000 0.845 100 L CB 1.359 43.363 42.059 -0.091 0.000 1.143 100 L HN 0.381 nan 8.230 nan 0.000 0.452 101 L N 2.638 123.859 121.223 -0.004 0.000 2.046 101 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 101 L C 0.826 177.684 176.870 -0.021 0.000 1.077 101 L CA 1.297 56.148 54.840 0.017 0.000 0.747 101 L CB 0.133 42.235 42.059 0.073 0.000 0.896 101 L HN 0.809 nan 8.230 nan 0.000 0.432 102 G N -1.662 107.141 108.800 0.005 0.000 2.632 102 G HA2 0.424 4.383 3.960 -0.001 0.000 0.292 102 G HA3 0.424 4.383 3.960 -0.001 0.000 0.292 102 G C -1.102 173.826 174.900 0.047 0.000 1.465 102 G CA 0.097 45.140 45.100 -0.096 0.000 0.824 102 G HN 0.072 nan 8.290 nan 0.000 0.509 103 T N -1.806 112.761 114.554 0.021 0.000 2.940 103 T HA 0.911 5.260 4.350 -0.001 0.000 0.288 103 T C -0.515 174.289 174.700 0.172 0.000 1.045 103 T CA -0.628 61.462 62.100 -0.016 0.000 1.018 103 T CB 1.950 70.779 68.868 -0.064 0.000 1.151 103 T HN 1.918 nan 8.240 nan 0.000 0.529 104 Y N -2.867 117.472 120.300 0.065 0.000 2.891 104 Y HA 0.720 5.269 4.550 -0.002 0.000 0.361 104 Y C -2.132 173.741 175.900 -0.046 0.000 1.255 104 Y CA -1.553 56.579 58.100 0.054 0.000 1.103 104 Y CB 0.435 39.004 38.460 0.182 0.000 1.454 104 Y HN 0.708 nan 8.280 nan 0.000 0.449 105 V N 0.597 120.611 119.914 0.167 0.000 3.098 105 V HA 0.863 4.983 4.120 -0.001 0.000 0.294 105 V C -1.466 174.580 176.094 -0.081 0.000 1.351 105 V CA -0.206 62.080 62.300 -0.024 0.000 0.999 105 V CB 2.010 33.768 31.823 -0.109 0.000 1.104 105 V HN 1.548 nan 8.190 nan 0.000 0.438 106 A N 4.122 126.876 122.820 -0.110 0.000 2.402 106 A HA 0.912 5.232 4.320 -0.001 0.000 0.291 106 A C -1.569 175.975 177.584 -0.067 0.000 1.051 106 A CA -0.285 51.758 52.037 0.008 0.000 0.716 106 A CB 1.010 20.191 19.000 0.302 0.000 1.223 106 A HN 0.560 nan 8.150 nan 0.000 0.425 107 F N 1.039 121.033 119.950 0.073 0.000 2.523 107 F HA 0.487 5.014 4.527 -0.001 0.000 0.329 107 F C 0.915 176.863 175.800 0.247 0.000 1.061 107 F CA -0.593 57.505 58.000 0.164 0.000 0.967 107 F CB 1.104 40.231 39.000 0.213 0.000 1.218 107 F HN 0.516 nan 8.300 nan 0.000 0.480 108 E N 1.725 122.196 120.200 0.452 0.000 2.438 108 E HA 0.076 4.425 4.350 -0.001 0.000 0.261 108 E C -2.345 174.465 176.600 0.350 0.000 1.103 108 E CA -1.444 55.199 56.400 0.404 0.000 0.959 108 E CB -0.155 29.762 29.700 0.362 0.000 0.958 108 E HN 0.149 nan 8.360 nan 0.000 0.447 109 P HA -0.097 nan 4.420 nan 0.000 0.262 109 P C -0.139 177.286 177.300 0.208 0.000 1.182 109 P CA 0.573 63.812 63.100 0.231 0.000 0.761 109 P CB 0.264 32.077 31.700 0.188 0.000 0.795 110 D N 1.326 121.842 120.400 0.193 0.000 3.059 110 D HA -0.277 4.362 4.640 -0.001 0.000 0.222 110 D C 1.166 177.552 176.300 0.143 0.000 1.185 110 D CA 1.547 55.635 54.000 0.147 0.000 0.904 110 D CB -0.979 39.886 40.800 0.108 0.000 1.122 110 D HN 0.494 nan 8.370 nan 0.000 0.410 111 A N -0.510 122.441 122.820 0.218 0.000 1.968 111 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 111 A C 1.895 179.581 177.584 0.171 0.000 1.169 111 A CA 1.339 53.524 52.037 0.246 0.000 0.638 111 A CB -0.410 18.820 19.000 0.383 0.000 0.812 111 A HN 0.376 nan 8.150 nan 0.000 0.446 112 F N 1.303 121.164 119.950 -0.149 0.000 2.092 112 F HA -0.054 4.473 4.527 -0.001 0.000 0.286 112 F C 1.642 177.273 175.800 -0.282 0.000 1.116 112 F CA 1.663 59.347 58.000 -0.525 0.000 1.185 112 F CB 0.217 38.672 39.000 -0.909 0.000 1.034 112 F HN 0.364 nan 8.300 nan 0.000 0.479 113 D N -1.262 118.866 120.400 -0.452 0.000 2.469 113 D HA 0.188 4.827 4.640 -0.001 0.000 0.213 113 D C 1.379 177.574 176.300 -0.174 0.000 1.135 113 D CA 0.639 54.356 54.000 -0.472 0.000 0.834 113 D CB 0.094 40.641 40.800 -0.423 0.000 1.009 113 D HN 0.497 nan 8.370 nan 0.000 0.507 114 G N 1.141 109.903 108.800 -0.064 0.000 2.153 114 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.252 114 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.252 114 G C 0.406 175.324 174.900 0.030 0.000 0.994 114 G CA 0.436 45.535 45.100 -0.003 0.000 0.698 114 G HN 0.462 nan 8.290 nan 0.000 0.521 115 K N -0.313 120.129 120.400 0.071 0.000 2.972 115 K HA 0.211 4.530 4.320 -0.001 0.000 0.209 115 K C 0.486 177.181 176.600 0.159 0.000 1.128 115 K CA -0.313 56.030 56.287 0.094 0.000 1.024 115 K CB 0.636 33.196 32.500 0.100 0.000 0.754 115 K HN 0.019 nan 8.250 nan 0.000 0.454 116 D N 1.876 122.373 120.400 0.162 0.000 2.239 116 D HA -0.190 4.449 4.640 -0.001 0.000 0.202 116 D C 1.698 178.090 176.300 0.154 0.000 0.993 116 D CA 1.256 55.377 54.000 0.202 0.000 0.874 116 D CB 0.225 41.138 40.800 0.188 0.000 0.922 116 D HN 0.429 nan 8.370 nan 0.000 0.464 117 A N 0.298 123.169 122.820 0.085 0.000 2.021 117 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 117 A C 1.997 179.561 177.584 -0.033 0.000 1.163 117 A CA 0.704 52.762 52.037 0.034 0.000 0.676 117 A CB -0.168 18.846 19.000 0.022 0.000 0.818 117 A HN 0.170 nan 8.150 nan 0.000 0.453 118 E N -1.080 119.065 120.200 -0.091 0.000 2.077 118 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 118 E C 1.485 177.829 176.600 -0.427 0.000 0.989 118 E CA 1.516 57.743 56.400 -0.288 0.000 0.800 118 E CB -0.278 29.170 29.700 -0.420 0.000 0.746 118 E HN 0.849 nan 8.360 nan 0.000 0.452 119 Y N 0.667 120.889 120.300 -0.130 0.000 2.490 119 Y HA -0.009 4.540 4.550 -0.001 0.000 0.285 119 Y C 1.293 177.059 175.900 -0.223 0.000 1.117 119 Y CA 0.374 58.293 58.100 -0.302 0.000 1.262 119 Y CB 0.017 38.086 38.460 -0.653 0.000 1.043 119 Y HN -0.152 nan 8.280 nan 0.000 0.553 120 T N 2.519 117.095 114.554 0.037 0.000 2.237 120 T HA -0.271 4.078 4.350 -0.001 0.000 0.187 120 T C 0.664 175.400 174.700 0.060 0.000 1.119 120 T CA 1.232 63.374 62.100 0.071 0.000 2.157 120 T CB -0.751 68.147 68.868 0.049 0.000 0.989 120 T HN 0.697 nan 8.240 nan 0.000 0.409 121 N N 0.961 119.728 118.700 0.113 0.000 2.965 121 N HA -0.182 4.557 4.740 -0.001 0.000 0.232 121 N C 0.386 175.955 175.510 0.098 0.000 0.913 121 N CA 1.426 54.537 53.050 0.102 0.000 0.981 121 N CB -1.713 36.814 38.487 0.065 0.000 1.077 121 N HN 0.981 nan 8.380 nan 0.000 0.589 122 S N 1.036 116.791 115.700 0.091 0.000 2.633 122 S HA 0.447 4.916 4.470 -0.001 0.000 0.257 122 S C -2.360 172.350 174.600 0.183 0.000 1.265 122 S CA -0.673 57.587 58.200 0.100 0.000 0.980 122 S CB 0.820 64.061 63.200 0.068 0.000 1.017 122 S HN 0.076 nan 8.310 nan 0.000 0.577 123 P HA 0.240 nan 4.420 nan 0.000 0.260 123 P C 0.513 177.957 177.300 0.240 0.000 1.185 123 P CA 1.306 64.498 63.100 0.155 0.000 0.763 123 P CB 0.473 32.245 31.700 0.120 0.000 0.776 124 A N 2.149 125.043 122.820 0.124 0.000 3.558 124 A HA -0.212 4.107 4.320 -0.001 0.000 0.227 124 A C 0.434 178.001 177.584 -0.029 0.000 0.781 124 A CA 0.956 52.996 52.037 0.005 0.000 1.717 124 A CB -2.608 16.383 19.000 -0.015 0.000 0.951 124 A HN 0.649 nan 8.150 nan 0.000 0.682 125 H N 0.744 119.861 119.070 0.078 0.000 2.584 125 H HA 0.629 5.184 4.556 -0.001 0.000 0.299 125 H C 0.591 175.971 175.328 0.087 0.000 1.548 125 H CA 0.176 56.284 56.048 0.100 0.000 1.544 125 H CB 0.308 30.169 29.762 0.164 0.000 1.732 125 H HN 0.744 nan 8.280 nan 0.000 0.813 126 D N -2.233 118.329 120.400 0.269 0.000 2.867 126 D HA 0.177 4.816 4.640 -0.001 0.000 0.308 126 D C 1.523 177.928 176.300 0.175 0.000 1.202 126 D CA -0.311 53.800 54.000 0.185 0.000 1.035 126 D CB -0.097 40.813 40.800 0.184 0.000 1.427 126 D HN 0.582 nan 8.370 nan 0.000 0.570 127 G N -0.683 108.202 108.800 0.141 0.000 2.505 127 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.220 127 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.220 127 G C 1.374 176.355 174.900 0.135 0.000 1.145 127 G CA 2.498 47.667 45.100 0.115 0.000 0.761 127 G HN 0.744 nan 8.290 nan 0.000 0.571 128 T N -2.265 112.397 114.554 0.180 0.000 3.085 128 T HA 0.318 4.667 4.350 -0.001 0.000 0.263 128 T C 2.126 176.948 174.700 0.203 0.000 1.127 128 T CA 0.940 63.154 62.100 0.190 0.000 1.103 128 T CB -0.232 68.785 68.868 0.248 0.000 0.921 128 T HN 1.437 nan 8.240 nan 0.000 0.510 129 G N 1.749 110.688 108.800 0.232 0.000 2.186 129 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.266 129 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.266 129 G C 0.286 175.407 174.900 0.368 0.000 0.982 129 G CA 0.299 45.568 45.100 0.281 0.000 0.670 129 G HN 0.673 nan 8.290 nan 0.000 0.533 130 R N -0.697 119.987 120.500 0.307 0.000 2.590 130 R HA 0.211 4.550 4.340 -0.001 0.000 0.274 130 R C 0.069 176.555 176.300 0.310 0.000 1.061 130 R CA -0.614 55.656 56.100 0.284 0.000 1.081 130 R CB 0.181 30.601 30.300 0.200 0.000 0.984 130 R HN 0.115 nan 8.270 nan 0.000 0.448 131 F N 4.859 124.881 119.950 0.120 0.000 2.512 131 F HA 0.048 4.574 4.527 -0.001 0.000 0.350 131 F C 0.463 176.225 175.800 -0.063 0.000 1.212 131 F CA -0.498 57.469 58.000 -0.056 0.000 1.099 131 F CB 0.112 38.951 39.000 -0.269 0.000 1.238 131 F HN 0.219 nan 8.300 nan 0.000 0.600 132 V N 5.543 125.193 119.914 -0.440 0.000 2.656 132 V HA 0.452 4.572 4.120 -0.001 0.000 0.312 132 V C -2.867 172.968 176.094 -0.432 0.000 1.181 132 V CA -1.347 60.686 62.300 -0.444 0.000 1.250 132 V CB 0.107 31.631 31.823 -0.498 0.000 1.468 132 V HN 0.438 nan 8.190 nan 0.000 0.651 133 P HA 0.284 nan 4.420 nan 0.000 0.277 133 P C -1.333 175.907 177.300 -0.099 0.000 1.240 133 P CA -0.078 62.796 63.100 -0.377 0.000 0.798 133 P CB 1.092 32.521 31.700 -0.452 0.000 0.979 134 Y N 1.580 121.728 120.300 -0.253 0.000 2.535 134 Y HA 0.368 4.917 4.550 -0.002 0.000 0.341 134 Y C -0.953 174.859 175.900 -0.146 0.000 1.041 134 Y CA -1.096 56.926 58.100 -0.129 0.000 1.307 134 Y CB 0.525 38.891 38.460 -0.157 0.000 1.095 134 Y HN 0.330 nan 8.280 nan 0.000 0.534 135 W N 6.194 127.345 121.300 -0.249 0.000 2.253 135 W HA 0.246 4.905 4.660 -0.002 0.000 0.322 135 W C -0.314 175.890 176.519 -0.526 0.000 1.342 135 W CA 0.521 57.692 57.345 -0.290 0.000 1.218 135 W CB 0.745 30.101 29.460 -0.175 0.000 1.205 135 W HN 0.708 nan 8.180 nan 0.000 0.551 136 N N 0.475 119.118 118.700 -0.095 0.000 2.815 136 N HA 0.222 4.961 4.740 -0.001 0.000 0.253 136 N C -1.129 174.351 175.510 -0.050 0.000 1.202 136 N CA -1.059 51.850 53.050 -0.234 0.000 0.925 136 N CB 1.285 39.404 38.487 -0.614 0.000 1.622 136 N HN 0.273 nan 8.380 nan 0.000 0.497 137 K N 1.019 121.398 120.400 -0.036 0.000 2.627 137 K HA 0.195 4.514 4.320 -0.001 0.000 0.212 137 K C 0.831 177.436 176.600 0.009 0.000 1.041 137 K CA -0.065 56.223 56.287 0.002 0.000 1.205 137 K CB -0.103 32.398 32.500 0.001 0.000 0.936 137 K HN 0.586 nan 8.250 nan 0.000 0.489 138 M N 0.981 120.583 119.600 0.004 0.000 2.213 138 M HA -0.099 4.380 4.480 -0.001 0.000 0.263 138 M C -0.210 176.104 176.300 0.023 0.000 1.062 138 M CA 1.371 56.689 55.300 0.029 0.000 1.105 138 M CB 0.366 33.008 32.600 0.069 0.000 1.385 138 M HN 0.100 nan 8.290 nan 0.000 0.417 139 N N 0.244 118.955 118.700 0.019 0.000 3.044 139 N HA 0.225 4.964 4.740 -0.001 0.000 0.254 139 N C 0.696 176.219 175.510 0.022 0.000 1.253 139 N CA 0.603 53.664 53.050 0.018 0.000 0.944 139 N CB 0.724 39.219 38.487 0.013 0.000 1.217 139 N HN 0.442 nan 8.380 nan 0.000 0.498 140 G N 1.077 109.893 108.800 0.026 0.000 3.122 140 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.231 140 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.231 140 G C 0.652 175.568 174.900 0.027 0.000 1.188 140 G CA 1.734 46.851 45.100 0.029 0.000 0.977 140 G HN 0.564 nan 8.290 nan 0.000 0.589 141 T N 0.584 115.154 114.554 0.028 0.000 2.922 141 T HA 0.659 5.008 4.350 -0.001 0.000 0.285 141 T C 0.254 174.984 174.700 0.051 0.000 1.005 141 T CA 0.498 62.619 62.100 0.035 0.000 1.061 141 T CB 1.144 70.032 68.868 0.034 0.000 1.007 141 T HN 1.333 nan 8.240 nan 0.000 0.502 142 A N 3.417 126.285 122.820 0.079 0.000 2.269 142 A HA 0.668 4.987 4.320 -0.001 0.000 0.302 142 A C 0.068 177.831 177.584 0.299 0.000 1.266 142 A CA -0.484 51.645 52.037 0.154 0.000 0.894 142 A CB -0.081 18.986 19.000 0.111 0.000 1.147 142 A HN 1.030 nan 8.150 nan 0.000 0.537 143 S N 0.874 116.721 115.700 0.244 0.000 2.596 143 S HA 0.673 5.142 4.470 -0.001 0.000 0.270 143 S C -1.007 173.282 174.600 -0.518 0.000 1.155 143 S CA -0.687 57.493 58.200 -0.033 0.000 0.827 143 S CB 1.295 64.465 63.200 -0.052 0.000 1.130 143 S HN 1.511 nan 8.310 nan 0.000 0.467 144 V N 0.369 119.692 119.914 -0.985 0.000 2.581 144 V HA 0.941 5.061 4.120 -0.001 0.000 0.303 144 V C -0.336 175.468 176.094 -0.484 0.000 1.041 144 V CA -0.041 61.610 62.300 -1.083 0.000 0.907 144 V CB 1.103 31.802 31.823 -1.874 0.000 0.994 144 V HN 1.653 nan 8.190 nan 0.000 0.442 145 A N 7.443 130.087 122.820 -0.294 0.000 2.587 145 A HA 0.966 5.285 4.320 -0.001 0.000 0.293 145 A C -3.132 174.415 177.584 -0.061 0.000 1.087 145 A CA -1.585 50.381 52.037 -0.119 0.000 0.692 145 A CB 2.212 21.191 19.000 -0.036 0.000 1.291 145 A HN 0.634 nan 8.150 nan 0.000 0.407 146 P HA 0.247 nan 4.420 nan 0.000 0.272 146 P C -0.566 176.735 177.300 0.002 0.000 1.223 146 P CA 0.058 63.136 63.100 -0.037 0.000 0.784 146 P CB 0.513 32.224 31.700 0.020 0.000 0.923 147 L N 2.452 123.650 121.223 -0.041 0.000 2.367 147 L HA 0.188 4.527 4.340 -0.001 0.000 0.275 147 L C 0.728 177.716 176.870 0.196 0.000 1.129 147 L CA -0.315 54.516 54.840 -0.014 0.000 0.839 147 L CB -0.017 41.974 42.059 -0.113 0.000 1.133 147 L HN 0.212 nan 8.230 nan 0.000 0.453 148 L N 3.666 124.972 121.223 0.137 0.000 2.360 148 L HA 0.350 4.689 4.340 -0.001 0.000 0.271 148 L C 0.217 177.168 176.870 0.135 0.000 1.057 148 L CA -0.868 53.928 54.840 -0.073 0.000 0.803 148 L CB 0.695 42.305 42.059 -0.748 0.000 1.207 148 L HN 0.666 nan 8.230 nan 0.000 0.445 149 H N -0.071 119.055 119.070 0.094 0.000 2.862 149 H HA -0.224 4.331 4.556 -0.002 0.000 0.290 149 H C 0.677 175.968 175.328 -0.060 0.000 1.211 149 H CA 1.149 57.196 56.048 -0.003 0.000 1.140 149 H CB -2.480 27.342 29.762 0.101 0.000 1.341 149 H HN 0.763 nan 8.280 nan 0.000 0.392 150 Y N -1.246 119.053 120.300 -0.002 0.000 2.439 150 Y HA 0.030 4.579 4.550 -0.002 0.000 0.292 150 Y C 1.742 177.397 175.900 -0.407 0.000 1.130 150 Y CA 0.624 58.543 58.100 -0.302 0.000 1.254 150 Y CB 0.024 38.283 38.460 -0.335 0.000 1.000 150 Y HN 0.001 nan 8.280 nan 0.000 0.554 151 D N 0.455 120.548 120.400 -0.512 0.000 2.312 151 D HA -0.060 4.579 4.640 -0.001 0.000 0.211 151 D C 1.164 177.336 176.300 -0.213 0.000 0.964 151 D CA 1.401 55.186 54.000 -0.360 0.000 0.877 151 D CB 0.045 40.627 40.800 -0.363 0.000 0.924 151 D HN 0.553 nan 8.370 nan 0.000 0.515 152 S N -2.010 113.578 115.700 -0.186 0.000 2.911 152 S HA 0.221 4.690 4.470 -0.001 0.000 0.261 152 S C 0.427 174.951 174.600 -0.125 0.000 1.021 152 S CA -0.577 57.542 58.200 -0.136 0.000 1.222 152 S CB 0.911 64.030 63.200 -0.135 0.000 1.171 152 S HN -0.168 nan 8.310 nan 0.000 0.669 153 S N 2.239 117.824 115.700 -0.192 0.000 2.509 153 S HA 0.388 4.858 4.470 -0.001 0.000 0.297 153 S C 0.251 174.657 174.600 -0.324 0.000 1.118 153 S CA -0.566 57.493 58.200 -0.236 0.000 1.074 153 S CB 1.434 64.525 63.200 -0.182 0.000 1.038 153 S HN 0.105 nan 8.310 nan 0.000 0.498 154 D N 1.430 121.679 120.400 -0.253 0.000 2.149 154 D HA -0.202 4.438 4.640 -0.001 0.000 0.194 154 D C 1.682 177.891 176.300 -0.152 0.000 1.001 154 D CA 1.841 55.730 54.000 -0.185 0.000 0.849 154 D CB -0.398 40.300 40.800 -0.170 0.000 0.939 154 D HN 0.855 nan 8.370 nan 0.000 0.449 155 Y N -1.726 118.477 120.300 -0.162 0.000 2.298 155 Y HA -0.250 4.299 4.550 -0.002 0.000 0.287 155 Y C 2.111 178.062 175.900 0.085 0.000 1.164 155 Y CA 1.084 59.160 58.100 -0.040 0.000 1.229 155 Y CB -0.720 37.706 38.460 -0.058 0.000 0.977 155 Y HN 0.124 nan 8.280 nan 0.000 0.538 156 Y N 0.075 120.109 120.300 -0.443 0.000 2.559 156 Y HA 0.066 4.615 4.550 -0.002 0.000 0.279 156 Y C 2.239 178.087 175.900 -0.087 0.000 1.117 156 Y CA 0.341 58.337 58.100 -0.174 0.000 1.263 156 Y CB 0.142 38.422 38.460 -0.300 0.000 1.230 156 Y HN -0.024 nan 8.280 nan 0.000 0.528 157 Q N 0.503 120.342 119.800 0.065 0.000 2.096 157 Q HA -0.092 4.247 4.340 -0.001 0.000 0.197 157 Q C 2.315 178.283 176.000 -0.054 0.000 0.964 157 Q CA 1.162 56.983 55.803 0.030 0.000 0.838 157 Q CB -0.381 28.340 28.738 -0.027 0.000 0.906 157 Q HN 0.524 nan 8.270 nan 0.000 0.444 158 L N 0.828 122.020 121.223 -0.051 0.000 2.012 158 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 158 L C -0.540 176.298 176.870 -0.053 0.000 1.073 158 L CA 1.634 56.447 54.840 -0.045 0.000 0.748 158 L CB -1.541 40.505 42.059 -0.022 0.000 0.891 158 L HN 0.171 nan 8.230 nan 0.000 0.431 159 P HA -0.174 nan 4.420 nan 0.000 0.216 159 P C 1.356 178.574 177.300 -0.137 0.000 1.153 159 P CA 1.228 64.316 63.100 -0.021 0.000 0.844 159 P CB -0.054 31.672 31.700 0.042 0.000 0.787 160 K N -0.277 119.920 120.400 -0.338 0.000 2.152 160 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 160 K C 1.773 178.047 176.600 -0.543 0.000 1.048 160 K CA 1.466 57.197 56.287 -0.928 0.000 0.933 160 K CB -0.387 31.639 32.500 -0.791 0.000 0.721 160 K HN -0.002 nan 8.250 nan 0.000 0.447 161 A N 0.497 123.159 122.820 -0.263 0.000 1.831 161 A HA -0.107 4.212 4.320 -0.001 0.000 0.213 161 A C 2.182 179.698 177.584 -0.113 0.000 1.223 161 A CA 1.919 53.860 52.037 -0.159 0.000 0.604 161 A CB -1.239 17.702 19.000 -0.098 0.000 0.878 161 A HN 0.524 nan 8.150 nan 0.000 0.450 162 T N -2.338 112.171 114.554 -0.075 0.000 3.007 162 T HA -0.045 4.304 4.350 -0.001 0.000 0.270 162 T C 0.423 175.110 174.700 -0.020 0.000 1.107 162 T CA 1.262 63.341 62.100 -0.035 0.000 1.118 162 T CB -0.585 68.274 68.868 -0.015 0.000 0.889 162 T HN 0.595 nan 8.240 nan 0.000 0.506 163 E N 0.714 120.896 120.200 -0.030 0.000 2.389 163 E HA -0.138 4.211 4.350 -0.001 0.000 0.243 163 E C -0.709 175.925 176.600 0.056 0.000 1.154 163 E CA 0.378 56.801 56.400 0.038 0.000 0.723 163 E CB -0.795 28.934 29.700 0.049 0.000 1.261 163 E HN 0.547 nan 8.360 nan 0.000 0.390 164 K N 0.458 120.884 120.400 0.043 0.000 2.568 164 K HA 0.201 4.520 4.320 -0.001 0.000 0.273 164 K C -0.805 175.818 176.600 0.039 0.000 0.951 164 K CA -0.927 55.383 56.287 0.038 0.000 0.854 164 K CB 1.454 33.970 32.500 0.027 0.000 1.424 164 K HN -0.093 nan 8.250 nan 0.000 0.427 165 D N 1.001 121.424 120.400 0.039 0.000 2.474 165 D HA 0.104 4.743 4.640 -0.001 0.000 0.232 165 D C -0.196 176.128 176.300 0.041 0.000 1.177 165 D CA 0.549 54.575 54.000 0.043 0.000 0.876 165 D CB 0.547 41.373 40.800 0.043 0.000 1.208 165 D HN 0.075 nan 8.370 nan 0.000 0.464 166 V N 1.656 121.597 119.914 0.046 0.000 2.777 166 V HA 0.155 4.274 4.120 -0.001 0.000 0.306 166 V C -0.552 175.546 176.094 0.007 0.000 1.112 166 V CA -0.996 61.325 62.300 0.034 0.000 0.917 166 V CB 2.028 33.877 31.823 0.043 0.000 1.018 166 V HN 0.318 nan 8.190 nan 0.000 0.426 167 L N 5.234 126.431 121.223 -0.044 0.000 2.315 167 L HA 0.547 4.886 4.340 -0.001 0.000 0.278 167 L C 0.912 177.795 176.870 0.021 0.000 1.088 167 L CA 0.388 55.129 54.840 -0.166 0.000 0.899 167 L CB 0.768 42.609 42.059 -0.362 0.000 1.277 167 L HN 0.976 nan 8.230 nan 0.000 0.431 168 T N 1.142 115.734 114.554 0.063 0.000 2.855 168 T HA 0.101 4.450 4.350 -0.001 0.000 0.322 168 T C 0.439 175.278 174.700 0.231 0.000 1.088 168 T CA -0.494 61.683 62.100 0.129 0.000 1.104 168 T CB 0.340 69.269 68.868 0.102 0.000 0.996 168 T HN 0.571 nan 8.240 nan 0.000 0.549 169 E N 2.674 122.980 120.200 0.178 0.000 2.383 169 E HA 0.224 4.573 4.350 -0.001 0.000 0.264 169 E C -2.024 174.737 176.600 0.269 0.000 1.050 169 E CA -1.984 54.509 56.400 0.155 0.000 0.896 169 E CB 0.247 29.992 29.700 0.075 0.000 0.982 169 E HN 0.584 nan 8.360 nan 0.000 0.424 170 P HA -0.060 nan 4.420 nan 0.000 0.264 170 P C -0.826 176.762 177.300 0.480 0.000 1.183 170 P CA 0.678 63.951 63.100 0.289 0.000 0.763 170 P CB -0.000 31.747 31.700 0.079 0.000 0.807 171 Y N 0.766 121.272 120.300 0.343 0.000 2.677 171 Y HA 0.725 5.275 4.550 -0.001 0.000 0.334 171 Y C -1.782 174.470 175.900 0.587 0.000 1.154 171 Y CA -2.195 56.168 58.100 0.439 0.000 1.070 171 Y CB 0.690 39.341 38.460 0.318 0.000 1.294 171 Y HN 0.172 nan 8.280 nan 0.000 0.475 172 F N 2.554 122.698 119.950 0.322 0.000 2.426 172 F HA 0.601 5.127 4.527 -0.002 0.000 0.348 172 F C -1.591 174.283 175.800 0.123 0.000 1.124 172 F CA -1.209 56.789 58.000 -0.002 0.000 1.008 172 F CB 0.988 39.906 39.000 -0.137 0.000 1.139 172 F HN 0.575 nan 8.300 nan 0.000 0.452 173 Y N 5.158 125.196 120.300 -0.437 0.000 2.433 173 Y HA 0.274 4.822 4.550 -0.002 0.000 0.337 173 Y C -0.401 175.260 175.900 -0.399 0.000 1.026 173 Y CA -1.014 56.946 58.100 -0.233 0.000 1.037 173 Y CB 1.086 39.432 38.460 -0.191 0.000 1.245 173 Y HN 0.625 nan 8.280 nan 0.000 0.443 174 E N 4.118 124.080 120.200 -0.397 0.000 2.024 174 E HA -0.259 4.090 4.350 -0.001 0.000 0.171 174 E C 1.061 177.426 176.600 -0.391 0.000 1.417 174 E CA 1.433 57.647 56.400 -0.310 0.000 0.650 174 E CB -1.575 27.985 29.700 -0.234 0.000 1.044 174 E HN 1.233 nan 8.360 nan 0.000 0.308 175 G N -1.076 107.302 108.800 -0.704 0.000 2.203 175 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.263 175 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.263 175 G C 0.188 174.581 174.900 -0.845 0.000 1.012 175 G CA 0.557 45.190 45.100 -0.779 0.000 0.749 175 G HN 0.892 nan 8.290 nan 0.000 0.512 176 V N -1.000 118.316 119.914 -0.995 0.000 2.925 176 V HA 0.822 4.942 4.120 -0.001 0.000 0.311 176 V C -0.668 175.101 176.094 -0.543 0.000 1.104 176 V CA -1.648 60.313 62.300 -0.565 0.000 0.954 176 V CB 1.746 33.454 31.823 -0.192 0.000 1.022 176 V HN 0.262 nan 8.190 nan 0.000 0.427 177 F N 7.260 127.154 119.950 -0.094 0.000 2.408 177 F HA 0.761 5.287 4.527 -0.002 0.000 0.344 177 F C 0.519 176.302 175.800 -0.028 0.000 1.112 177 F CA -0.307 57.707 58.000 0.024 0.000 1.096 177 F CB 1.670 40.781 39.000 0.184 0.000 1.129 177 F HN 0.679 nan 8.300 nan 0.000 0.486 178 M N 2.311 121.979 119.600 0.113 0.000 2.813 178 M HA 0.791 5.270 4.480 -0.001 0.000 0.270 178 M C -2.311 174.033 176.300 0.072 0.000 1.267 178 M CA -0.919 54.402 55.300 0.034 0.000 0.822 178 M CB 2.320 34.853 32.600 -0.112 0.000 1.671 178 M HN 0.230 nan 8.290 nan 0.000 0.468 179 V N 0.937 120.963 119.914 0.186 0.000 2.789 179 V HA 0.728 4.847 4.120 -0.001 0.000 0.311 179 V C -0.934 175.319 176.094 0.265 0.000 1.073 179 V CA -0.293 62.174 62.300 0.279 0.000 0.921 179 V CB 2.661 34.653 31.823 0.282 0.000 1.009 179 V HN 0.981 nan 8.190 nan 0.000 0.426 180 S N 3.686 119.547 115.700 0.269 0.000 2.482 180 S HA 0.672 5.141 4.470 -0.001 0.000 0.303 180 S C -1.469 173.169 174.600 0.062 0.000 1.091 180 S CA -0.342 58.021 58.200 0.272 0.000 1.057 180 S CB 1.252 64.691 63.200 0.398 0.000 1.031 180 S HN 0.545 nan 8.310 nan 0.000 0.485 181 Y N 1.684 122.084 120.300 0.167 0.000 2.417 181 Y HA 0.517 5.066 4.550 -0.002 0.000 0.336 181 Y C -0.208 175.728 175.900 0.060 0.000 0.961 181 Y CA -0.624 57.524 58.100 0.080 0.000 1.215 181 Y CB 0.863 39.338 38.460 0.024 0.000 1.120 181 Y HN 0.309 nan 8.280 nan 0.000 0.499 182 V N 2.152 122.168 119.914 0.170 0.000 2.656 182 V HA 0.580 4.699 4.120 -0.001 0.000 0.307 182 V C -0.509 175.631 176.094 0.076 0.000 1.051 182 V CA -0.831 61.551 62.300 0.136 0.000 0.893 182 V CB 2.036 33.979 31.823 0.200 0.000 0.999 182 V HN 0.614 nan 8.190 nan 0.000 0.426 183 S N 5.141 120.857 115.700 0.028 0.000 2.594 183 S HA 0.638 5.108 4.470 -0.001 0.000 0.296 183 S C -2.851 171.735 174.600 -0.023 0.000 1.124 183 S CA -1.515 56.691 58.200 0.011 0.000 1.011 183 S CB 2.189 65.390 63.200 0.002 0.000 1.016 183 S HN 0.616 nan 8.310 nan 0.000 0.485 184 P HA 0.150 nan 4.420 nan 0.000 0.265 184 P C -0.738 176.503 177.300 -0.098 0.000 1.193 184 P CA -0.032 63.060 63.100 -0.014 0.000 0.765 184 P CB 0.247 32.021 31.700 0.124 0.000 0.823 185 I N 4.330 124.748 120.570 -0.253 0.000 2.281 185 I HA 0.151 4.320 4.170 -0.001 0.000 0.293 185 I C 0.814 176.827 176.117 -0.174 0.000 1.085 185 I CA -0.092 61.087 61.300 -0.201 0.000 1.257 185 I CB 0.024 37.857 38.000 -0.279 0.000 1.430 185 I HN 0.072 nan 8.210 nan 0.000 0.489 186 M N 6.466 126.039 119.600 -0.045 0.000 2.080 186 M HA 0.331 4.810 4.480 -0.001 0.000 0.350 186 M C -0.279 176.040 176.300 0.032 0.000 1.173 186 M CA -0.297 55.008 55.300 0.010 0.000 1.052 186 M CB 0.873 33.506 32.600 0.055 0.000 1.577 186 M HN 0.368 nan 8.290 nan 0.000 0.455 187 K N 2.964 123.391 120.400 0.045 0.000 2.281 187 K HA 0.179 4.499 4.320 -0.001 0.000 0.272 187 K C -0.133 176.504 176.600 0.062 0.000 1.048 187 K CA -0.275 56.050 56.287 0.064 0.000 0.898 187 K CB 0.774 33.324 32.500 0.084 0.000 1.128 187 K HN 0.718 nan 8.250 nan 0.000 0.460 188 E N 2.443 122.675 120.200 0.054 0.000 2.012 188 E HA -0.338 4.011 4.350 -0.001 0.000 0.171 188 E C 0.475 177.107 176.600 0.053 0.000 1.512 188 E CA 0.583 57.011 56.400 0.048 0.000 0.577 188 E CB -1.761 27.963 29.700 0.040 0.000 1.034 188 E HN 1.003 nan 8.360 nan 0.000 0.293 189 G N 1.224 110.058 108.800 0.057 0.000 2.417 189 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.233 189 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.233 189 G C 0.165 175.115 174.900 0.085 0.000 1.103 189 G CA 0.547 45.684 45.100 0.063 0.000 0.647 189 G HN 0.543 nan 8.290 nan 0.000 0.512 190 E N -0.073 120.183 120.200 0.093 0.000 2.248 190 E HA 0.557 4.906 4.350 -0.001 0.000 0.272 190 E C -0.712 175.988 176.600 0.166 0.000 1.008 190 E CA -0.943 55.534 56.400 0.129 0.000 0.856 190 E CB 1.307 31.077 29.700 0.116 0.000 1.120 190 E HN 0.272 nan 8.360 nan 0.000 0.397 191 F N 1.492 121.476 119.950 0.056 0.000 2.413 191 F HA 0.355 4.882 4.527 -0.002 0.000 0.359 191 F C 0.599 176.445 175.800 0.076 0.000 1.122 191 F CA -0.203 57.823 58.000 0.044 0.000 1.160 191 F CB 0.655 39.672 39.000 0.027 0.000 1.146 191 F HN 0.464 nan 8.300 nan 0.000 0.514 192 A N 4.168 126.706 122.820 -0.471 0.000 2.252 192 A HA 0.676 4.995 4.320 -0.001 0.000 0.213 192 A C 1.061 178.329 177.584 -0.526 0.000 1.188 192 A CA 0.658 52.549 52.037 -0.243 0.000 0.863 192 A CB -0.513 18.522 19.000 0.059 0.000 0.893 192 A HN 1.202 nan 8.150 nan 0.000 0.495 193 G N -0.861 107.150 108.800 -1.316 0.000 2.491 193 G HA2 0.375 4.334 3.960 -0.001 0.000 0.183 193 G HA3 0.375 4.334 3.960 -0.001 0.000 0.183 193 G C -1.021 173.327 174.900 -0.920 0.000 1.221 193 G CA -0.075 44.395 45.100 -1.050 0.000 0.996 193 G HN 1.184 nan 8.290 nan 0.000 0.474 194 I N -2.311 117.872 120.570 -0.644 0.000 2.984 194 I HA 0.788 4.957 4.170 -0.001 0.000 0.303 194 I C -0.411 175.557 176.117 -0.249 0.000 1.381 194 I CA -0.711 60.383 61.300 -0.342 0.000 0.988 194 I CB 1.928 39.827 38.000 -0.169 0.000 1.307 194 I HN 1.367 nan 8.210 nan 0.000 0.460 195 G N 1.662 110.366 108.800 -0.160 0.000 2.513 195 G HA2 0.804 4.763 3.960 -0.001 0.000 0.317 195 G HA3 0.804 4.763 3.960 -0.001 0.000 0.317 195 G C -0.778 173.990 174.900 -0.219 0.000 1.277 195 G CA -0.560 44.441 45.100 -0.165 0.000 0.955 195 G HN 1.203 nan 8.290 nan 0.000 0.484 196 G N -1.098 107.361 108.800 -0.568 0.000 2.649 196 G HA2 0.849 4.808 3.960 -0.001 0.000 0.290 196 G HA3 0.849 4.808 3.960 -0.001 0.000 0.290 196 G C -1.155 173.075 174.900 -1.116 0.000 1.426 196 G CA 0.063 44.698 45.100 -0.775 0.000 0.794 196 G HN 1.703 nan 8.290 nan 0.000 0.483 197 V N -2.525 117.083 119.914 -0.511 0.000 3.049 197 V HA 0.860 4.979 4.120 -0.001 0.000 0.309 197 V C -1.791 174.439 176.094 0.225 0.000 1.148 197 V CA -1.149 61.043 62.300 -0.180 0.000 0.990 197 V CB 2.229 33.981 31.823 -0.119 0.000 1.039 197 V HN 0.562 nan 8.190 nan 0.000 0.430 198 D N 1.083 121.660 120.400 0.294 0.000 2.481 198 D HA 0.799 5.438 4.640 -0.001 0.000 0.244 198 D C -0.948 175.487 176.300 0.226 0.000 1.057 198 D CA -0.207 53.986 54.000 0.322 0.000 0.848 198 D CB 2.287 43.267 40.800 0.300 0.000 1.388 198 D HN 0.612 nan 8.370 nan 0.000 0.475 199 V N 1.211 121.283 119.914 0.264 0.000 2.656 199 V HA 0.449 4.568 4.120 -0.001 0.000 0.307 199 V C -0.009 176.222 176.094 0.228 0.000 1.051 199 V CA -0.814 61.617 62.300 0.220 0.000 0.893 199 V CB 2.045 34.041 31.823 0.289 0.000 0.999 199 V HN 0.710 nan 8.190 nan 0.000 0.426 200 S N 4.809 120.636 115.700 0.212 0.000 2.584 200 S HA 0.421 4.890 4.470 -0.001 0.000 0.273 200 S C 1.080 175.832 174.600 0.254 0.000 1.311 200 S CA -0.609 57.714 58.200 0.205 0.000 1.034 200 S CB 0.901 64.210 63.200 0.181 0.000 0.939 200 S HN 0.581 nan 8.310 nan 0.000 0.513 201 L N 1.065 122.430 121.223 0.236 0.000 2.127 201 L HA -0.140 4.199 4.340 -0.001 0.000 0.211 201 L C 2.874 179.864 176.870 0.200 0.000 1.089 201 L CA 1.906 56.878 54.840 0.219 0.000 0.757 201 L CB -0.657 41.524 42.059 0.203 0.000 0.899 201 L HN 0.926 nan 8.230 nan 0.000 0.434 202 E N -0.379 119.946 120.200 0.208 0.000 2.118 202 E HA -0.291 4.058 4.350 -0.001 0.000 0.195 202 E C 2.149 178.851 176.600 0.170 0.000 0.992 202 E CA 1.378 57.883 56.400 0.174 0.000 0.804 202 E CB -0.146 29.656 29.700 0.169 0.000 0.741 202 E HN 0.420 nan 8.360 nan 0.000 0.458 203 Y N 0.928 121.293 120.300 0.108 0.000 2.097 203 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 203 Y C 2.133 178.095 175.900 0.103 0.000 1.152 203 Y CA 1.790 59.945 58.100 0.092 0.000 1.136 203 Y CB -0.554 37.962 38.460 0.095 0.000 0.975 203 Y HN -0.101 nan 8.280 nan 0.000 0.498 204 V N 0.572 120.538 119.914 0.086 0.000 2.287 204 V HA -0.333 3.786 4.120 -0.001 0.000 0.248 204 V C 2.171 178.257 176.094 -0.015 0.000 1.053 204 V CA 2.329 64.656 62.300 0.045 0.000 1.027 204 V CB -0.976 30.943 31.823 0.159 0.000 0.646 204 V HN 0.453 nan 8.190 nan 0.000 0.447 205 D N -0.172 120.242 120.400 0.024 0.000 2.144 205 D HA -0.227 4.413 4.640 -0.001 0.000 0.199 205 D C 2.183 178.475 176.300 -0.014 0.000 0.984 205 D CA 1.660 55.672 54.000 0.021 0.000 0.834 205 D CB -0.145 40.689 40.800 0.057 0.000 0.955 205 D HN 0.578 nan 8.370 nan 0.000 0.465 206 E N -0.373 119.796 120.200 -0.052 0.000 2.038 206 E HA -0.171 4.179 4.350 -0.001 0.000 0.195 206 E C 2.124 178.661 176.600 -0.104 0.000 1.000 206 E CA 1.642 57.995 56.400 -0.078 0.000 0.803 206 E CB 0.077 29.716 29.700 -0.101 0.000 0.750 206 E HN 0.230 nan 8.360 nan 0.000 0.448 207 V N 0.583 120.373 119.914 -0.207 0.000 2.427 207 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 207 V C 2.413 178.584 176.094 0.128 0.000 1.051 207 V CA 1.320 63.562 62.300 -0.097 0.000 1.048 207 V CB -0.281 31.422 31.823 -0.201 0.000 0.666 207 V HN 0.173 nan 8.190 nan 0.000 0.456 208 V N -0.320 119.645 119.914 0.085 0.000 2.379 208 V HA -0.129 3.990 4.120 -0.001 0.000 0.243 208 V C 2.454 178.574 176.094 0.043 0.000 1.035 208 V CA 1.889 64.227 62.300 0.063 0.000 1.035 208 V CB -0.640 31.109 31.823 -0.123 0.000 0.673 208 V HN 0.524 nan 8.190 nan 0.000 0.457 209 S N -0.022 115.689 115.700 0.018 0.000 2.493 209 S HA -0.152 4.317 4.470 -0.001 0.000 0.243 209 S C 1.894 176.513 174.600 0.031 0.000 0.991 209 S CA 0.853 59.062 58.200 0.015 0.000 0.957 209 S CB -0.296 62.902 63.200 -0.004 0.000 0.756 209 S HN 0.505 nan 8.310 nan 0.000 0.521 210 K N 1.152 121.582 120.400 0.051 0.000 2.147 210 K HA 0.019 4.338 4.320 -0.001 0.000 0.205 210 K C 0.951 177.600 176.600 0.081 0.000 1.049 210 K CA 0.377 56.701 56.287 0.062 0.000 0.936 210 K CB -0.742 31.800 32.500 0.070 0.000 0.722 210 K HN 0.269 nan 8.250 nan 0.000 0.446 211 V N 1.697 121.664 119.914 0.089 0.000 3.178 211 V HA -0.029 4.090 4.120 -0.001 0.000 0.306 211 V C 0.515 176.667 176.094 0.096 0.000 1.107 211 V CA 0.301 62.647 62.300 0.077 0.000 1.195 211 V CB 0.247 32.047 31.823 -0.038 0.000 0.993 211 V HN 0.298 nan 8.190 nan 0.000 0.493 212 R N 0.120 120.696 120.500 0.128 0.000 2.690 212 R HA 0.630 4.969 4.340 -0.001 0.000 0.269 212 R C -1.220 175.188 176.300 0.180 0.000 1.037 212 R CA -0.392 55.798 56.100 0.149 0.000 0.877 212 R CB 2.281 32.654 30.300 0.123 0.000 1.255 212 R HN 0.802 nan 8.270 nan 0.000 0.467 213 T N 1.331 116.009 114.554 0.206 0.000 2.957 213 T HA 0.537 4.886 4.350 -0.001 0.000 0.336 213 T C -0.982 173.935 174.700 0.361 0.000 1.462 213 T CA -0.206 62.043 62.100 0.247 0.000 1.073 213 T CB 0.276 69.339 68.868 0.324 0.000 1.319 213 T HN 0.444 nan 8.240 nan 0.000 0.485 214 F N 1.536 121.523 119.950 0.061 0.000 2.157 214 F HA -0.300 4.225 4.527 -0.003 0.000 0.312 214 F C 1.496 177.331 175.800 0.059 0.000 0.144 214 F CA 1.751 59.784 58.000 0.055 0.000 0.896 214 F CB -1.274 37.761 39.000 0.058 0.000 4.054 214 F HN 0.676 nan 8.300 nan 0.000 0.189 215 D N -0.899 119.681 120.400 0.300 0.000 2.255 215 D HA 0.076 4.715 4.640 -0.001 0.000 0.224 215 D C 1.823 178.213 176.300 0.151 0.000 0.997 215 D CA 2.310 56.412 54.000 0.170 0.000 0.906 215 D CB -0.655 40.230 40.800 0.140 0.000 1.047 215 D HN 0.619 nan 8.370 nan 0.000 0.458 216 T N -1.880 112.767 114.554 0.156 0.000 3.145 216 T HA 0.420 4.770 4.350 -0.001 0.000 0.255 216 T C 0.963 175.787 174.700 0.206 0.000 1.039 216 T CA -0.377 61.804 62.100 0.135 0.000 0.928 216 T CB 0.110 69.040 68.868 0.103 0.000 1.029 216 T HN 0.095 nan 8.240 nan 0.000 0.554 217 G N 1.053 109.999 108.800 0.243 0.000 2.572 217 G HA2 0.543 4.502 3.960 -0.001 0.000 0.261 217 G HA3 0.543 4.502 3.960 -0.001 0.000 0.261 217 G C -0.719 174.389 174.900 0.347 0.000 1.197 217 G CA -0.716 44.554 45.100 0.283 0.000 0.870 217 G HN 0.572 nan 8.290 nan 0.000 0.548 218 Y N -2.396 117.938 120.300 0.058 0.000 3.008 218 Y HA 0.819 5.370 4.550 0.003 0.000 0.306 218 Y C -0.379 175.494 175.900 -0.045 0.000 1.643 218 Y CA -1.524 56.579 58.100 0.004 0.000 1.087 218 Y CB 0.858 39.295 38.460 -0.038 0.000 1.760 218 Y HN 1.178 nan 8.280 nan 0.000 0.438 219 A N 0.523 123.257 122.820 -0.144 0.000 2.589 219 A HA 0.771 5.090 4.320 -0.001 0.000 0.296 219 A C -1.884 175.499 177.584 -0.334 0.000 1.062 219 A CA -0.463 51.292 52.037 -0.469 0.000 0.686 219 A CB 0.948 19.584 19.000 -0.607 0.000 1.282 219 A HN 1.321 nan 8.150 nan 0.000 0.404 220 F N -0.353 119.250 119.950 -0.578 0.000 2.629 220 F HA 0.889 5.415 4.527 -0.001 0.000 0.316 220 F C -0.549 174.933 175.800 -0.530 0.000 1.081 220 F CA -1.295 56.459 58.000 -0.411 0.000 0.954 220 F CB 1.458 40.364 39.000 -0.156 0.000 1.337 220 F HN 0.481 nan 8.300 nan 0.000 0.474 221 M N 2.167 121.650 119.600 -0.195 0.000 2.528 221 M HA 0.694 5.173 4.480 -0.001 0.000 0.318 221 M C -1.339 174.950 176.300 -0.018 0.000 1.195 221 M CA -1.083 54.094 55.300 -0.205 0.000 1.000 221 M CB 2.220 34.747 32.600 -0.122 0.000 1.615 221 M HN 0.663 nan 8.290 nan 0.000 0.469 222 V N 1.194 121.063 119.914 -0.075 0.000 2.971 222 V HA 0.448 4.568 4.120 -0.001 0.000 0.309 222 V C -0.086 175.815 176.094 -0.321 0.000 1.130 222 V CA -0.408 61.820 62.300 -0.120 0.000 0.964 222 V CB 2.590 34.352 31.823 -0.102 0.000 1.029 222 V HN 1.089 nan 8.190 nan 0.000 0.427 223 S N 3.704 119.075 115.700 -0.547 0.000 2.633 223 S HA 0.120 4.589 4.470 -0.001 0.000 0.257 223 S C 1.060 175.275 174.600 -0.642 0.000 1.265 223 S CA 0.812 58.310 58.200 -1.170 0.000 0.980 223 S CB 0.293 63.006 63.200 -0.812 0.000 1.017 223 S HN 0.954 nan 8.310 nan 0.000 0.577 224 N N 0.288 118.693 118.700 -0.491 0.000 2.309 224 N HA -0.092 4.647 4.740 -0.001 0.000 0.182 224 N C 0.899 176.361 175.510 -0.080 0.000 1.018 224 N CA 1.186 54.199 53.050 -0.061 0.000 0.876 224 N CB -0.204 38.369 38.487 0.143 0.000 0.972 224 N HN 0.649 nan 8.380 nan 0.000 0.434 225 S N -1.703 113.925 115.700 -0.120 0.000 2.481 225 S HA 0.499 4.968 4.470 -0.001 0.000 0.243 225 S C 1.067 175.609 174.600 -0.095 0.000 1.152 225 S CA -0.253 57.905 58.200 -0.070 0.000 1.168 225 S CB -0.029 63.154 63.200 -0.028 0.000 0.835 225 S HN 0.455 nan 8.310 nan 0.000 0.474 226 G N 0.364 109.073 108.800 -0.152 0.000 2.234 226 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.260 226 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.260 226 G C 0.159 174.964 174.900 -0.159 0.000 0.987 226 G CA 0.009 45.003 45.100 -0.176 0.000 0.625 226 G HN 0.698 nan 8.290 nan 0.000 0.532 227 V N 2.127 121.945 119.914 -0.159 0.000 2.843 227 V HA 0.296 4.415 4.120 -0.001 0.000 0.305 227 V C 1.376 177.391 176.094 -0.131 0.000 1.065 227 V CA -0.029 62.186 62.300 -0.142 0.000 1.116 227 V CB 1.342 33.079 31.823 -0.144 0.000 0.968 227 V HN 0.316 nan 8.190 nan 0.000 0.487 228 I N 5.223 125.732 120.570 -0.101 0.000 2.379 228 I HA 0.114 4.283 4.170 -0.001 0.000 0.290 228 I C 0.829 176.920 176.117 -0.043 0.000 1.063 228 I CA 0.075 61.348 61.300 -0.045 0.000 1.351 228 I CB 0.729 38.708 38.000 -0.034 0.000 1.410 228 I HN 0.581 nan 8.210 nan 0.000 0.505 229 L N 5.438 126.662 121.223 0.003 0.000 2.585 229 L HA 0.146 4.485 4.340 -0.001 0.000 0.226 229 L C 0.515 177.417 176.870 0.055 0.000 1.113 229 L CA 0.203 55.049 54.840 0.010 0.000 0.876 229 L CB -0.218 41.858 42.059 0.028 0.000 1.072 229 L HN 0.773 nan 8.230 nan 0.000 0.468 230 S N -1.790 113.964 115.700 0.090 0.000 2.586 230 S HA 0.422 4.891 4.470 -0.001 0.000 0.277 230 S C -1.368 173.341 174.600 0.182 0.000 1.131 230 S CA -0.849 57.415 58.200 0.108 0.000 0.848 230 S CB 2.023 65.260 63.200 0.063 0.000 1.091 230 S HN 0.161 nan 8.310 nan 0.000 0.453 231 H N 1.051 120.142 119.070 0.035 0.000 3.123 231 H HA 0.334 4.888 4.556 -0.004 0.000 0.346 231 H C -2.912 172.401 175.328 -0.025 0.000 1.138 231 H CA -1.319 54.740 56.048 0.018 0.000 1.273 231 H CB 2.511 32.227 29.762 -0.078 0.000 1.926 231 H HN 0.432 nan 8.280 nan 0.000 0.524 232 P HA -0.063 nan 4.420 nan 0.000 0.226 232 P C 0.991 178.203 177.300 -0.145 0.000 1.153 232 P CA 1.780 64.761 63.100 -0.197 0.000 0.777 232 P CB 0.428 31.939 31.700 -0.315 0.000 0.794 233 T N -7.570 106.949 114.554 -0.058 0.000 3.100 233 T HA 0.081 4.430 4.350 -0.001 0.000 0.255 233 T C 0.563 175.121 174.700 -0.236 0.000 0.893 233 T CA -0.080 61.953 62.100 -0.111 0.000 0.882 233 T CB -0.781 67.990 68.868 -0.161 0.000 1.266 233 T HN -0.058 nan 8.240 nan 0.000 0.528 234 H N 2.320 121.266 119.070 -0.206 0.000 2.553 234 H HA 0.479 5.033 4.556 -0.004 0.000 0.222 234 H C 1.252 176.366 175.328 -0.355 0.000 1.779 234 H CA -0.574 55.097 56.048 -0.628 0.000 1.241 234 H CB 0.567 29.258 29.762 -1.784 0.000 1.647 234 H HN 0.089 nan 8.280 nan 0.000 0.523 235 K N 0.667 121.009 120.400 -0.097 0.000 2.286 235 K HA -0.156 4.163 4.320 -0.001 0.000 0.203 235 K C 1.159 177.812 176.600 0.088 0.000 1.045 235 K CA 1.171 57.469 56.287 0.019 0.000 0.935 235 K CB 0.059 32.574 32.500 0.024 0.000 0.737 235 K HN 0.703 nan 8.250 nan 0.000 0.460 236 D N -0.822 119.630 120.400 0.086 0.000 2.277 236 D HA -0.159 4.480 4.640 -0.001 0.000 0.208 236 D C 1.498 177.981 176.300 0.306 0.000 0.962 236 D CA 0.405 54.518 54.000 0.188 0.000 0.865 236 D CB -0.445 40.455 40.800 0.168 0.000 0.939 236 D HN 0.140 nan 8.370 nan 0.000 0.510 237 W N 1.695 122.999 121.300 0.006 0.000 2.374 237 W HA 0.160 4.821 4.660 0.001 0.000 0.288 237 W C 0.992 177.462 176.519 -0.081 0.000 1.218 237 W CA -0.688 56.622 57.345 -0.058 0.000 1.245 237 W CB -0.970 28.406 29.460 -0.139 0.000 1.126 237 W HN -0.091 nan 8.180 nan 0.000 0.545 238 I N 1.415 122.091 120.570 0.176 0.000 2.845 238 I HA 0.018 4.187 4.170 -0.001 0.000 0.290 238 I C 1.632 177.601 176.117 -0.247 0.000 1.202 238 I CA 1.718 63.029 61.300 0.019 0.000 1.406 238 I CB -0.507 37.534 38.000 0.067 0.000 1.383 238 I HN 0.373 nan 8.210 nan 0.000 0.549 239 G N 5.188 113.731 108.800 -0.427 0.000 2.268 239 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.240 239 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.240 239 G C 1.059 175.636 174.900 -0.537 0.000 1.010 239 G CA 0.030 44.549 45.100 -0.968 0.000 0.618 239 G HN 0.574 nan 8.290 nan 0.000 0.516 240 K N -0.429 119.834 120.400 -0.228 0.000 2.370 240 K HA 0.236 4.555 4.320 -0.001 0.000 0.194 240 K C 0.596 177.139 176.600 -0.095 0.000 1.070 240 K CA 0.348 56.593 56.287 -0.070 0.000 0.998 240 K CB 0.625 33.140 32.500 0.025 0.000 0.911 240 K HN 0.207 nan 8.250 nan 0.000 0.533 241 K N 1.945 122.272 120.400 -0.122 0.000 2.281 241 K HA 0.243 4.562 4.320 -0.001 0.000 0.242 241 K C -0.320 176.200 176.600 -0.133 0.000 0.971 241 K CA -0.557 55.625 56.287 -0.174 0.000 0.834 241 K CB 1.685 33.982 32.500 -0.339 0.000 1.181 241 K HN 0.074 nan 8.250 nan 0.000 0.435 242 D N -1.186 119.143 120.400 -0.119 0.000 2.758 242 D HA 0.229 4.869 4.640 -0.001 0.000 0.279 242 D C 0.868 177.091 176.300 -0.128 0.000 1.111 242 D CA -0.756 53.181 54.000 -0.105 0.000 1.109 242 D CB 0.277 41.046 40.800 -0.051 0.000 1.428 242 D HN 0.254 nan 8.370 nan 0.000 0.586 243 L N -0.754 120.337 121.223 -0.220 0.000 2.456 243 L HA -0.089 4.251 4.340 -0.001 0.000 0.224 243 L C 1.522 178.204 176.870 -0.314 0.000 1.148 243 L CA 0.901 55.563 54.840 -0.296 0.000 0.825 243 L CB -0.489 41.306 42.059 -0.441 0.000 0.937 243 L HN 0.392 nan 8.230 nan 0.000 0.450 244 Y N -0.167 120.096 120.300 -0.062 0.000 2.201 244 Y HA -0.172 4.377 4.550 -0.002 0.000 0.292 244 Y C 2.451 178.301 175.900 -0.082 0.000 1.119 244 Y CA 0.687 58.750 58.100 -0.062 0.000 1.127 244 Y CB -0.164 38.253 38.460 -0.071 0.000 1.019 244 Y HN 0.164 nan 8.280 nan 0.000 0.514 245 D N 0.326 120.741 120.400 0.025 0.000 2.127 245 D HA -0.279 4.360 4.640 -0.001 0.000 0.190 245 D C 1.947 178.130 176.300 -0.195 0.000 1.000 245 D CA 1.683 55.605 54.000 -0.130 0.000 0.839 245 D CB -1.125 39.538 40.800 -0.228 0.000 0.955 245 D HN 0.251 nan 8.370 nan 0.000 0.446 246 F N 0.869 120.606 119.950 -0.355 0.000 2.111 246 F HA -0.163 4.365 4.527 0.001 0.000 0.300 246 F C 1.487 177.162 175.800 -0.209 0.000 1.088 246 F CA 2.005 59.788 58.000 -0.361 0.000 1.243 246 F CB -0.025 38.819 39.000 -0.260 0.000 0.996 246 F HN 0.087 nan 8.300 nan 0.000 0.483 247 G N -2.163 106.667 108.800 0.051 0.000 2.635 247 G HA2 0.388 4.347 3.960 -0.001 0.000 0.194 247 G HA3 0.388 4.347 3.960 -0.001 0.000 0.194 247 G C 0.184 175.103 174.900 0.032 0.000 1.198 247 G CA -0.244 44.868 45.100 0.019 0.000 0.972 247 G HN 0.464 nan 8.290 nan 0.000 0.520 248 G N -0.471 108.353 108.800 0.039 0.000 2.394 248 G HA2 0.363 4.322 3.960 -0.001 0.000 0.256 248 G HA3 0.363 4.322 3.960 -0.001 0.000 0.256 248 G C 0.740 175.690 174.900 0.083 0.000 1.504 248 G CA 1.072 46.198 45.100 0.042 0.000 1.051 248 G HN 1.008 nan 8.290 nan 0.000 0.550 249 E N -1.251 118.995 120.200 0.076 0.000 2.562 249 E HA 0.135 4.484 4.350 -0.001 0.000 0.214 249 E C 1.459 178.097 176.600 0.063 0.000 0.979 249 E CA 0.441 56.909 56.400 0.113 0.000 1.002 249 E CB 0.165 29.920 29.700 0.090 0.000 1.048 249 E HN 0.617 nan 8.360 nan 0.000 0.488 250 E N 1.084 121.308 120.200 0.039 0.000 2.338 250 E HA -0.075 4.274 4.350 -0.001 0.000 0.197 250 E C 1.567 178.169 176.600 0.003 0.000 1.007 250 E CA 0.652 57.068 56.400 0.026 0.000 0.849 250 E CB -0.107 29.610 29.700 0.028 0.000 0.774 250 E HN 0.298 nan 8.360 nan 0.000 0.506 251 L N 0.855 122.070 121.223 -0.014 0.000 2.612 251 L HA 0.059 4.398 4.340 -0.001 0.000 0.230 251 L C 2.160 178.919 176.870 -0.186 0.000 1.140 251 L CA 0.274 55.052 54.840 -0.105 0.000 0.896 251 L CB 0.100 42.092 42.059 -0.112 0.000 1.065 251 L HN 0.168 nan 8.230 nan 0.000 0.447 252 E N 0.228 120.405 120.200 -0.039 0.000 2.216 252 E HA -0.112 4.237 4.350 -0.001 0.000 0.192 252 E C 1.704 178.300 176.600 -0.006 0.000 0.973 252 E CA 0.283 56.710 56.400 0.044 0.000 0.851 252 E CB 0.386 30.233 29.700 0.245 0.000 0.804 252 E HN 0.422 nan 8.360 nan 0.000 0.477 253 K N 0.598 120.992 120.400 -0.011 0.000 2.074 253 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 253 K C 2.142 178.704 176.600 -0.063 0.000 1.048 253 K CA 1.434 57.713 56.287 -0.012 0.000 0.926 253 K CB -0.166 32.340 32.500 0.010 0.000 0.713 253 K HN 0.038 nan 8.250 nan 0.000 0.444 254 A N 1.045 123.768 122.820 -0.161 0.000 1.930 254 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 254 A C 2.252 179.565 177.584 -0.452 0.000 1.175 254 A CA 1.614 53.398 52.037 -0.421 0.000 0.627 254 A CB -0.491 18.126 19.000 -0.638 0.000 0.815 254 A HN 0.170 nan 8.150 nan 0.000 0.443 255 S N -0.430 115.059 115.700 -0.351 0.000 2.368 255 S HA -0.149 4.320 4.470 -0.001 0.000 0.225 255 S C 2.195 176.709 174.600 -0.143 0.000 1.030 255 S CA 1.155 59.179 58.200 -0.293 0.000 0.999 255 S CB -0.298 62.689 63.200 -0.355 0.000 0.844 255 S HN 0.537 nan 8.310 nan 0.000 0.459 256 R N 1.319 121.774 120.500 -0.075 0.000 2.070 256 R HA -0.083 4.256 4.340 -0.001 0.000 0.233 256 R C 1.754 178.047 176.300 -0.012 0.000 1.137 256 R CA 1.613 57.703 56.100 -0.016 0.000 0.945 256 R CB -1.178 29.127 30.300 0.008 0.000 0.845 256 R HN 0.363 nan 8.270 nan 0.000 0.430 257 D N 0.953 121.345 120.400 -0.013 0.000 2.133 257 D HA -0.163 4.476 4.640 -0.001 0.000 0.195 257 D C 1.842 178.181 176.300 0.065 0.000 0.997 257 D CA 1.295 55.334 54.000 0.065 0.000 0.840 257 D CB -0.238 40.683 40.800 0.201 0.000 0.947 257 D HN 0.419 nan 8.370 nan 0.000 0.452 258 I N -1.504 119.042 120.570 -0.041 0.000 2.876 258 I HA -0.043 4.126 4.170 -0.001 0.000 0.264 258 I C 1.887 178.012 176.117 0.014 0.000 1.204 258 I CA 0.886 62.183 61.300 -0.005 0.000 1.485 258 I CB 0.010 37.954 38.000 -0.093 0.000 1.103 258 I HN -0.150 nan 8.210 nan 0.000 0.446 259 K N 1.212 121.609 120.400 -0.005 0.000 2.148 259 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 259 K C 1.517 178.142 176.600 0.040 0.000 1.050 259 K CA 1.317 57.615 56.287 0.018 0.000 0.942 259 K CB 0.007 32.514 32.500 0.012 0.000 0.724 259 K HN 0.403 nan 8.250 nan 0.000 0.446 260 N N -0.258 118.467 118.700 0.041 0.000 2.446 260 N HA -0.015 4.724 4.740 -0.001 0.000 0.179 260 N C 0.639 176.186 175.510 0.061 0.000 1.054 260 N CA 1.166 54.245 53.050 0.048 0.000 0.905 260 N CB 0.700 39.214 38.487 0.044 0.000 0.973 260 N HN 0.380 nan 8.380 nan 0.000 0.448 261 G N 0.884 109.730 108.800 0.077 0.000 2.203 261 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.231 261 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.231 261 G C -0.275 174.681 174.900 0.092 0.000 1.058 261 G CA -0.254 44.900 45.100 0.090 0.000 0.781 261 G HN 0.249 nan 8.290 nan 0.000 0.496 262 I N 0.531 121.168 120.570 0.112 0.000 2.493 262 I HA 0.636 4.805 4.170 -0.001 0.000 0.298 262 I C 1.189 177.395 176.117 0.149 0.000 0.998 262 I CA -0.627 60.735 61.300 0.104 0.000 1.137 262 I CB 1.816 39.869 38.000 0.088 0.000 1.310 262 I HN 0.165 nan 8.210 nan 0.000 0.445 263 G N 2.726 111.542 108.800 0.027 0.000 2.588 263 G HA2 0.752 4.711 3.960 -0.001 0.000 0.281 263 G HA3 0.752 4.711 3.960 -0.001 0.000 0.281 263 G C -0.174 174.437 174.900 -0.480 0.000 1.236 263 G CA -0.018 44.988 45.100 -0.156 0.000 0.969 263 G HN 1.013 nan 8.290 nan 0.000 0.504 264 G N -1.474 106.716 108.800 -1.016 0.000 2.343 264 G HA2 0.568 4.527 3.960 -0.001 0.000 0.289 264 G HA3 0.568 4.527 3.960 -0.001 0.000 0.289 264 G C -1.405 172.818 174.900 -1.129 0.000 1.295 264 G CA -0.089 44.426 45.100 -0.975 0.000 0.869 264 G HN 1.648 nan 8.290 nan 0.000 0.522 265 H N -1.776 117.030 119.070 -0.440 0.000 3.016 265 H HA 0.878 5.433 4.556 -0.001 0.000 0.362 265 H C -0.992 174.262 175.328 -0.123 0.000 1.233 265 H CA -1.181 54.643 56.048 -0.372 0.000 1.124 265 H CB 1.540 30.874 29.762 -0.715 0.000 1.850 265 H HN 0.623 nan 8.280 nan 0.000 0.549 266 L N 0.569 121.818 121.223 0.043 0.000 2.341 266 L HA 0.484 4.823 4.340 -0.001 0.000 0.254 266 L C -0.456 176.405 176.870 -0.015 0.000 1.040 266 L CA -1.033 53.843 54.840 0.061 0.000 0.837 266 L CB 2.669 44.767 42.059 0.065 0.000 1.425 266 L HN 0.764 nan 8.230 nan 0.000 0.414 267 E N 0.209 120.422 120.200 0.023 0.000 2.202 267 E HA 0.646 4.995 4.350 -0.001 0.000 0.272 267 E C -0.993 175.631 176.600 0.039 0.000 0.951 267 E CA -0.399 56.010 56.400 0.014 0.000 0.813 267 E CB 2.688 32.405 29.700 0.028 0.000 1.151 267 E HN 0.441 nan 8.360 nan 0.000 0.398 268 T N -0.223 114.362 114.554 0.052 0.000 2.663 268 T HA 0.482 4.831 4.350 -0.001 0.000 0.305 268 T C -1.825 172.920 174.700 0.074 0.000 1.660 268 T CA -0.466 61.678 62.100 0.073 0.000 0.976 268 T CB 1.208 70.149 68.868 0.123 0.000 1.705 268 T HN 0.508 nan 8.240 nan 0.000 0.494 269 A N 1.331 124.185 122.820 0.057 0.000 2.290 269 A HA 0.587 4.906 4.320 -0.001 0.000 0.310 269 A C -0.363 177.240 177.584 0.032 0.000 1.202 269 A CA -0.306 51.753 52.037 0.036 0.000 0.837 269 A CB 0.392 19.393 19.000 0.000 0.000 1.139 269 A HN 0.792 nan 8.150 nan 0.000 0.509 270 D N 3.666 124.108 120.400 0.069 0.000 2.346 270 D HA 0.177 4.816 4.640 -0.001 0.000 0.267 270 D C -1.241 175.009 176.300 -0.084 0.000 1.320 270 D CA -1.116 52.929 54.000 0.074 0.000 0.951 270 D CB 0.765 41.681 40.800 0.193 0.000 1.079 270 D HN 0.264 nan 8.370 nan 0.000 0.509 271 P HA -0.112 nan 4.420 nan 0.000 0.234 271 P C 0.591 177.817 177.300 -0.124 0.000 1.162 271 P CA 0.774 63.720 63.100 -0.256 0.000 0.759 271 P CB 0.361 31.779 31.700 -0.470 0.000 0.813 272 T N -2.487 112.007 114.554 -0.099 0.000 3.021 272 T HA -0.011 4.338 4.350 -0.001 0.000 0.245 272 T C 1.661 176.360 174.700 -0.001 0.000 1.028 272 T CA 1.340 63.374 62.100 -0.110 0.000 1.139 272 T CB -0.333 68.474 68.868 -0.102 0.000 0.884 272 T HN 0.181 nan 8.240 nan 0.000 0.457 273 T N -0.474 114.096 114.554 0.026 0.000 3.608 273 T HA 0.481 4.830 4.350 -0.001 0.000 0.213 273 T C 1.459 176.167 174.700 0.015 0.000 0.897 273 T CA 1.247 63.364 62.100 0.028 0.000 1.533 273 T CB -0.082 68.812 68.868 0.044 0.000 1.504 273 T HN 0.448 nan 8.240 nan 0.000 0.446 274 G N 0.888 109.703 108.800 0.024 0.000 3.578 274 G HA2 0.002 3.961 3.960 -0.001 0.000 0.220 274 G HA3 0.002 3.961 3.960 -0.001 0.000 0.220 274 G C 0.075 174.990 174.900 0.025 0.000 0.933 274 G CA 0.259 45.366 45.100 0.012 0.000 0.847 274 G HN 0.744 nan 8.290 nan 0.000 0.612 275 K N 2.234 122.657 120.400 0.038 0.000 2.511 275 K HA 0.248 4.567 4.320 -0.001 0.000 0.280 275 K C 0.325 176.957 176.600 0.052 0.000 1.008 275 K CA 1.001 57.315 56.287 0.045 0.000 1.050 275 K CB 0.284 32.818 32.500 0.056 0.000 0.889 275 K HN 0.378 nan 8.250 nan 0.000 0.484 276 T N 1.108 115.686 114.554 0.040 0.000 2.832 276 T HA 0.382 4.731 4.350 -0.001 0.000 0.296 276 T C 0.224 174.946 174.700 0.037 0.000 0.968 276 T CA -0.626 61.498 62.100 0.040 0.000 1.107 276 T CB 0.919 69.803 68.868 0.028 0.000 0.916 276 T HN 0.510 nan 8.240 nan 0.000 0.517 277 V N 1.739 121.682 119.914 0.048 0.000 2.960 277 V HA 0.807 4.926 4.120 -0.001 0.000 0.315 277 V C -0.575 175.509 176.094 -0.017 0.000 1.087 277 V CA -1.485 60.832 62.300 0.027 0.000 0.982 277 V CB 1.444 33.315 31.823 0.081 0.000 1.039 277 V HN 0.937 nan 8.190 nan 0.000 0.437 278 I N 2.911 123.428 120.570 -0.087 0.000 2.377 278 I HA 0.455 4.624 4.170 -0.001 0.000 0.293 278 I C -0.265 175.719 176.117 -0.220 0.000 0.987 278 I CA -0.442 60.731 61.300 -0.211 0.000 1.185 278 I CB 1.518 39.267 38.000 -0.419 0.000 1.341 278 I HN 0.453 nan 8.210 nan 0.000 0.455 279 L N 6.081 127.181 121.223 -0.206 0.000 2.290 279 L HA 0.416 4.755 4.340 -0.001 0.000 0.284 279 L C -0.934 175.782 176.870 -0.258 0.000 1.078 279 L CA -0.192 54.561 54.840 -0.144 0.000 0.815 279 L CB 0.281 42.309 42.059 -0.050 0.000 1.162 279 L HN 0.423 nan 8.230 nan 0.000 0.435 280 F N 3.419 123.342 119.950 -0.044 0.000 2.388 280 F HA 0.381 4.906 4.527 -0.003 0.000 0.358 280 F C -0.063 175.720 175.800 -0.028 0.000 1.122 280 F CA -0.729 57.242 58.000 -0.048 0.000 1.056 280 F CB 0.941 39.914 39.000 -0.046 0.000 1.155 280 F HN 0.275 nan 8.300 nan 0.000 0.461 281 Y N 0.428 120.773 120.300 0.074 0.000 2.376 281 Y HA 0.794 5.343 4.550 -0.002 0.000 0.340 281 Y C -0.793 175.147 175.900 0.066 0.000 0.965 281 Y CA -1.137 56.962 58.100 -0.001 0.000 1.078 281 Y CB 1.243 39.635 38.460 -0.113 0.000 1.193 281 Y HN 0.409 nan 8.280 nan 0.000 0.452 282 E N 4.114 124.433 120.200 0.198 0.000 2.293 282 E HA 0.362 4.711 4.350 -0.001 0.000 0.270 282 E C -3.016 173.694 176.600 0.184 0.000 0.879 282 E CA -2.307 54.181 56.400 0.146 0.000 0.756 282 E CB 2.447 32.222 29.700 0.125 0.000 1.208 282 E HN 0.448 nan 8.360 nan 0.000 0.428 283 P HA 0.071 nan 4.420 nan 0.000 0.271 283 P C -0.309 177.083 177.300 0.154 0.000 1.216 283 P CA -0.265 62.927 63.100 0.155 0.000 0.771 283 P CB 0.545 32.317 31.700 0.120 0.000 0.864 284 V N 4.203 124.227 119.914 0.183 0.000 2.364 284 V HA 0.033 4.152 4.120 -0.001 0.000 0.272 284 V C 1.764 177.925 176.094 0.112 0.000 1.036 284 V CA 0.100 62.498 62.300 0.164 0.000 0.880 284 V CB 0.665 32.612 31.823 0.207 0.000 0.991 284 V HN 0.688 nan 8.190 nan 0.000 0.460 285 E N 3.073 123.323 120.200 0.083 0.000 2.118 285 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 285 E C 1.105 177.726 176.600 0.035 0.000 0.992 285 E CA 1.451 57.886 56.400 0.060 0.000 0.804 285 E CB 0.202 29.931 29.700 0.049 0.000 0.741 285 E HN 0.781 nan 8.360 nan 0.000 0.458 286 T N -2.463 112.099 114.554 0.012 0.000 2.749 286 T HA 0.449 4.798 4.350 -0.001 0.000 0.295 286 T C 0.910 175.530 174.700 -0.134 0.000 0.936 286 T CA 0.228 62.318 62.100 -0.018 0.000 1.060 286 T CB 1.332 70.215 68.868 0.024 0.000 0.904 286 T HN 0.254 nan 8.240 nan 0.000 0.500 287 G N 3.449 112.183 108.800 -0.110 0.000 2.268 287 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.240 287 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.240 287 G C 0.287 175.252 174.900 0.108 0.000 1.010 287 G CA 0.224 45.226 45.100 -0.163 0.000 0.618 287 G HN 1.084 nan 8.290 nan 0.000 0.516 288 D N -0.505 119.958 120.400 0.104 0.000 2.772 288 D HA -0.143 4.496 4.640 -0.001 0.000 0.233 288 D C 0.792 177.304 176.300 0.352 0.000 1.143 288 D CA 1.276 55.389 54.000 0.189 0.000 0.700 288 D CB -1.483 39.406 40.800 0.149 0.000 1.076 288 D HN 0.666 nan 8.370 nan 0.000 0.430 289 F N -0.135 119.849 119.950 0.056 0.000 2.173 289 F HA 0.490 5.017 4.527 -0.001 0.000 0.280 289 F C 1.364 177.197 175.800 0.055 0.000 1.175 289 F CA -0.398 57.629 58.000 0.046 0.000 1.166 289 F CB 0.461 39.495 39.000 0.056 0.000 1.589 289 F HN 0.054 nan 8.300 nan 0.000 0.513 290 A N 0.445 123.409 122.820 0.239 0.000 2.488 290 A HA 0.528 4.847 4.320 -0.001 0.000 0.298 290 A C -1.988 175.649 177.584 0.089 0.000 1.044 290 A CA -0.400 51.723 52.037 0.143 0.000 0.693 290 A CB 1.036 20.065 19.000 0.048 0.000 1.272 290 A HN 0.558 nan 8.150 nan 0.000 0.402 291 F N 3.122 123.052 119.950 -0.032 0.000 2.388 291 F HA 0.601 5.127 4.527 -0.001 0.000 0.358 291 F C -0.723 174.964 175.800 -0.187 0.000 1.122 291 F CA -0.497 57.418 58.000 -0.141 0.000 1.056 291 F CB 1.438 40.395 39.000 -0.071 0.000 1.155 291 F HN 0.327 nan 8.300 nan 0.000 0.461 292 V N 8.167 127.578 119.914 -0.838 0.000 2.333 292 V HA 0.227 4.346 4.120 -0.001 0.000 0.274 292 V C 0.013 175.633 176.094 -0.790 0.000 1.028 292 V CA -0.734 61.114 62.300 -0.752 0.000 0.851 292 V CB 1.251 32.315 31.823 -1.265 0.000 1.000 292 V HN 0.688 nan 8.190 nan 0.000 0.456 293 L N 6.089 127.168 121.223 -0.240 0.000 2.278 293 L HA 0.415 4.754 4.340 -0.001 0.000 0.287 293 L C -0.339 176.461 176.870 -0.116 0.000 1.072 293 L CA -0.269 54.509 54.840 -0.102 0.000 0.819 293 L CB 1.409 43.591 42.059 0.206 0.000 1.176 293 L HN 0.420 nan 8.230 nan 0.000 0.435 294 V N 5.981 125.721 119.914 -0.289 0.000 2.406 294 V HA 0.215 4.334 4.120 -0.001 0.000 0.272 294 V C 0.063 176.101 176.094 -0.093 0.000 1.043 294 V CA -0.450 61.691 62.300 -0.265 0.000 0.915 294 V CB 1.472 32.892 31.823 -0.673 0.000 0.988 294 V HN 0.422 nan 8.190 nan 0.000 0.466 295 V N 7.780 127.676 119.914 -0.030 0.000 2.349 295 V HA 0.327 4.446 4.120 -0.001 0.000 0.284 295 V C -2.410 173.601 176.094 -0.139 0.000 1.014 295 V CA -2.063 60.179 62.300 -0.098 0.000 0.826 295 V CB 1.762 33.532 31.823 -0.089 0.000 1.009 295 V HN 0.721 nan 8.190 nan 0.000 0.431 296 P HA 0.052 nan 4.420 nan 0.000 0.261 296 P C 0.606 177.837 177.300 -0.116 0.000 1.183 296 P CA 0.093 63.160 63.100 -0.056 0.000 0.761 296 P CB 0.854 32.551 31.700 -0.005 0.000 0.785 297 K N 4.356 124.723 120.400 -0.055 0.000 2.009 297 K HA -0.226 4.093 4.320 -0.001 0.000 0.210 297 K C 1.428 178.007 176.600 -0.036 0.000 1.049 297 K CA 1.980 58.240 56.287 -0.046 0.000 0.929 297 K CB -0.525 31.973 32.500 -0.005 0.000 0.714 297 K HN 0.321 nan 8.250 nan 0.000 0.440 298 E N 0.982 121.175 120.200 -0.012 0.000 2.086 298 E HA -0.249 4.100 4.350 -0.001 0.000 0.205 298 E C 1.875 178.480 176.600 0.008 0.000 1.027 298 E CA 2.235 58.641 56.400 0.009 0.000 0.830 298 E CB -0.449 29.264 29.700 0.021 0.000 0.751 298 E HN 0.541 nan 8.360 nan 0.000 0.456 299 E N 0.088 120.276 120.200 -0.019 0.000 2.153 299 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 299 E C 1.993 178.586 176.600 -0.011 0.000 0.988 299 E CA 0.903 57.312 56.400 0.014 0.000 0.811 299 E CB -0.189 29.526 29.700 0.025 0.000 0.746 299 E HN 0.183 nan 8.360 nan 0.000 0.466 300 M N 0.364 119.841 119.600 -0.205 0.000 2.195 300 M HA -0.165 4.314 4.480 -0.001 0.000 0.260 300 M C 2.062 178.420 176.300 0.096 0.000 1.066 300 M CA 1.465 56.720 55.300 -0.075 0.000 1.089 300 M CB -0.437 32.135 32.600 -0.046 0.000 1.377 300 M HN 0.191 nan 8.290 nan 0.000 0.411 301 L N -1.978 119.286 121.223 0.067 0.000 2.513 301 L HA 0.113 4.452 4.340 -0.001 0.000 0.222 301 L C 2.417 179.336 176.870 0.082 0.000 1.096 301 L CA 0.189 55.074 54.840 0.076 0.000 0.857 301 L CB -0.625 41.466 42.059 0.054 0.000 1.026 301 L HN 0.133 nan 8.230 nan 0.000 0.469 302 A N 0.573 123.450 122.820 0.094 0.000 2.015 302 A HA -0.029 4.290 4.320 -0.001 0.000 0.219 302 A C 2.238 179.897 177.584 0.125 0.000 1.163 302 A CA 1.671 53.770 52.037 0.103 0.000 0.646 302 A CB -0.703 18.366 19.000 0.115 0.000 0.806 302 A HN 0.401 nan 8.150 nan 0.000 0.448 303 G N -0.877 108.031 108.800 0.179 0.000 2.719 303 G HA2 0.170 4.129 3.960 -0.001 0.000 0.211 303 G HA3 0.170 4.129 3.960 -0.001 0.000 0.211 303 G C 1.296 176.274 174.900 0.130 0.000 1.140 303 G CA 0.986 46.193 45.100 0.178 0.000 0.790 303 G HN 0.593 nan 8.290 nan 0.000 0.529 304 V N -1.024 118.964 119.914 0.124 0.000 2.788 304 V HA 0.284 4.403 4.120 -0.001 0.000 0.251 304 V C 2.797 178.929 176.094 0.064 0.000 1.068 304 V CA 1.363 63.719 62.300 0.094 0.000 1.090 304 V CB -0.368 31.512 31.823 0.094 0.000 0.710 304 V HN 0.277 nan 8.190 nan 0.000 0.467 305 A N 0.906 123.762 122.820 0.060 0.000 1.898 305 A HA -0.108 4.211 4.320 -0.001 0.000 0.214 305 A C 1.845 179.453 177.584 0.040 0.000 1.183 305 A CA 1.595 53.658 52.037 0.044 0.000 0.622 305 A CB -0.644 18.381 19.000 0.042 0.000 0.824 305 A HN 0.491 nan 8.150 nan 0.000 0.444 306 D N 0.405 120.833 120.400 0.048 0.000 2.178 306 D HA -0.110 4.529 4.640 -0.001 0.000 0.201 306 D C 1.780 178.099 176.300 0.031 0.000 0.980 306 D CA 0.934 54.957 54.000 0.039 0.000 0.842 306 D CB -0.289 40.537 40.800 0.044 0.000 0.948 306 D HN 0.486 nan 8.370 nan 0.000 0.472 307 L N 0.071 121.316 121.223 0.037 0.000 2.179 307 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 307 L C 2.474 179.358 176.870 0.023 0.000 1.096 307 L CA 0.259 55.116 54.840 0.028 0.000 0.779 307 L CB -0.387 41.693 42.059 0.035 0.000 0.922 307 L HN -0.049 nan 8.230 nan 0.000 0.443 308 R N 1.693 122.209 120.500 0.026 0.000 2.178 308 R HA -0.197 4.142 4.340 -0.001 0.000 0.257 308 R C 0.525 176.834 176.300 0.015 0.000 1.163 308 R CA 1.230 57.343 56.100 0.020 0.000 0.981 308 R CB -0.465 29.847 30.300 0.021 0.000 0.878 308 R HN 0.521 nan 8.270 nan 0.000 0.454 309 E N 0.000 120.209 120.200 0.015 0.000 2.725 309 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 309 E CA 0.000 56.407 56.400 0.011 0.000 0.976 309 E CB 0.000 29.706 29.700 0.010 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440