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 1e55_1_A DATA FIRST_RESID 10 DATA SEQUENCE VQMLSPSEIP QRDWFPSDFT FGAATSAYQI EGAWNEDGKG ESNWDHFCHN DATA SEQUENCE HPERILDGSN SDIGANSYHM YKTDVRLLKE MGMDAYRFSI SWPRILPKGT DATA SEQUENCE KEGGINPDGI KYYRNLINLL LENGIEPYVT IFHWDVPQAL EEKYGGFLDK DATA SEQUENCE SHKSIVEDYT YFAKVCFDNF GDKVKNWLTF NDPQTFTSFS YGTGVFAPGR DATA SEQUENCE cSPGLDcAYP TGNSLVEPYT AGHNILLAHA EAVDLYNKHY KRDDTRIGLA DATA SEQUENCE FDVMGRVPYG TSFLDKQAEE RSWDINLGWF LEPVVRGDYP FSMRSLARER DATA SEQUENCE LPFFKDEQKE KLAGSYNMLG LNYYTSRFSK NIDISPNYSP VLNTDDAYAS DATA SEQUENCE QEVNGPDGKP IGPPMGNPWI YMYPEGLKDL LMIMKNKYGN PPIYITENGI DATA SEQUENCE GDVDTKETPL PMEAALNDYK RLDYIQRHIA TLKESIDLGS NVQGYFAWSL DATA SEQUENCE LDNFEWFAGF TERYGIVYVD RNNNCTRYMK ESAKWLKEFN TA 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.092 176.094 -0.003 0.000 1.182 10 V CA 0.000 62.301 62.300 0.002 0.000 1.235 10 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 11 Q N 2.511 122.316 119.800 0.009 0.000 2.364 11 Q HA 0.209 4.559 4.340 0.017 0.000 0.263 11 Q C -0.320 175.683 176.000 0.006 0.000 1.276 11 Q CA 0.905 56.712 55.803 0.008 0.000 0.923 11 Q CB -0.290 28.460 28.738 0.020 0.000 1.477 11 Q HN 0.595 nan 8.270 nan 0.000 0.484 12 M N 2.796 122.391 119.600 -0.009 0.000 2.494 12 M HA 0.369 4.859 4.480 0.017 0.000 0.300 12 M C -0.118 176.169 176.300 -0.020 0.000 1.189 12 M CA -1.029 54.260 55.300 -0.018 0.000 0.982 12 M CB 0.950 33.532 32.600 -0.030 0.000 1.534 12 M HN 0.395 nan 8.290 nan 0.000 0.488 13 L N 1.004 122.206 121.223 -0.035 0.000 2.461 13 L HA 0.133 4.483 4.340 0.017 0.000 0.272 13 L C 0.644 177.510 176.870 -0.006 0.000 1.197 13 L CA -0.424 54.405 54.840 -0.019 0.000 0.836 13 L CB 0.361 42.400 42.059 -0.032 0.000 1.105 13 L HN 0.787 nan 8.230 nan 0.000 0.477 14 S N 1.606 117.316 115.700 0.018 0.000 2.603 14 S HA 0.230 4.710 4.470 0.017 0.000 0.268 14 S C -1.827 172.800 174.600 0.045 0.000 1.317 14 S CA -1.177 57.039 58.200 0.027 0.000 1.012 14 S CB 1.019 64.239 63.200 0.032 0.000 0.926 14 S HN 0.420 nan 8.310 nan 0.000 0.539 15 P HA -0.213 nan 4.420 nan 0.000 0.217 15 P C 1.745 179.108 177.300 0.105 0.000 1.158 15 P CA 2.153 65.293 63.100 0.067 0.000 0.887 15 P CB -0.249 31.486 31.700 0.059 0.000 0.792 16 S N -1.283 114.484 115.700 0.112 0.000 2.481 16 S HA -0.108 4.372 4.470 0.017 0.000 0.231 16 S C 1.697 176.449 174.600 0.254 0.000 0.996 16 S CA 0.922 59.220 58.200 0.163 0.000 0.942 16 S CB -0.897 62.368 63.200 0.109 0.000 0.768 16 S HN 0.288 nan 8.310 nan 0.000 0.520 17 E N 0.430 120.748 120.200 0.196 0.000 2.340 17 E HA 0.177 4.538 4.350 0.017 0.000 0.194 17 E C -0.119 176.623 176.600 0.238 0.000 0.996 17 E CA -0.144 56.405 56.400 0.249 0.000 0.869 17 E CB 0.074 29.849 29.700 0.125 0.000 0.835 17 E HN 0.431 nan 8.360 nan 0.000 0.493 18 I N 3.467 124.091 120.570 0.089 0.000 2.668 18 I HA 0.025 4.205 4.170 0.017 0.000 0.285 18 I C -2.199 173.739 176.117 -0.299 0.000 1.168 18 I CA -2.387 58.879 61.300 -0.056 0.000 1.424 18 I CB -0.508 37.491 38.000 -0.002 0.000 1.377 18 I HN -0.249 nan 8.210 nan 0.000 0.560 19 P HA 0.050 nan 4.420 nan 0.000 0.265 19 P C -0.467 176.497 177.300 -0.560 0.000 1.193 19 P CA 0.002 62.458 63.100 -1.073 0.000 0.765 19 P CB 0.530 32.095 31.700 -0.224 0.000 0.823 20 Q N 2.109 121.180 119.800 -1.215 0.000 2.301 20 Q HA 0.271 4.621 4.340 0.017 0.000 0.267 20 Q C 0.987 176.777 176.000 -0.350 0.000 1.035 20 Q CA -0.745 54.746 55.803 -0.520 0.000 0.856 20 Q CB 1.719 30.204 28.738 -0.421 0.000 1.337 20 Q HN 0.216 nan 8.270 nan 0.000 0.450 21 R N 1.744 121.735 120.500 -0.849 0.000 2.096 21 R HA -0.159 4.191 4.340 0.017 0.000 0.235 21 R C 0.685 176.935 176.300 -0.083 0.000 1.127 21 R CA 2.274 57.840 56.100 -0.889 0.000 0.968 21 R CB -0.305 29.341 30.300 -1.091 0.000 0.861 21 R HN 0.728 nan 8.270 nan 0.000 0.440 22 D N -1.652 118.724 120.400 -0.041 0.000 2.371 22 D HA -0.135 4.515 4.640 0.017 0.000 0.234 22 D C 0.836 177.290 176.300 0.256 0.000 1.049 22 D CA 0.272 54.336 54.000 0.108 0.000 0.907 22 D CB -0.479 40.365 40.800 0.074 0.000 0.891 22 D HN 0.251 nan 8.370 nan 0.000 0.531 23 W N 0.069 121.371 121.300 0.003 0.000 2.576 23 W HA 0.244 4.915 4.660 0.017 0.000 0.270 23 W C 0.104 176.368 176.519 -0.424 0.000 1.255 23 W CA -0.379 56.836 57.345 -0.217 0.000 1.314 23 W CB -0.444 28.825 29.460 -0.320 0.000 1.101 23 W HN -0.132 nan 8.180 nan 0.000 0.595 24 F N 0.403 120.461 119.950 0.180 0.000 2.483 24 F HA 0.432 4.969 4.527 0.018 0.000 0.329 24 F C -1.549 174.295 175.800 0.074 0.000 1.064 24 F CA -3.069 54.932 58.000 0.000 0.000 0.986 24 F CB -0.555 38.328 39.000 -0.194 0.000 1.218 24 F HN -0.481 nan 8.300 nan 0.000 0.484 25 P HA 0.005 nan 4.420 nan 0.000 0.269 25 P C 0.557 178.021 177.300 0.273 0.000 1.217 25 P CA 0.199 63.438 63.100 0.231 0.000 0.783 25 P CB 0.540 32.386 31.700 0.244 0.000 0.898 26 S N 0.330 116.145 115.700 0.191 0.000 2.402 26 S HA -0.175 4.305 4.470 0.017 0.000 0.229 26 S C 1.239 175.953 174.600 0.190 0.000 1.021 26 S CA 1.413 59.714 58.200 0.169 0.000 0.974 26 S CB -0.888 62.379 63.200 0.111 0.000 0.800 26 S HN 0.611 nan 8.310 nan 0.000 0.484 27 D N 0.017 120.534 120.400 0.194 0.000 2.340 27 D HA 0.076 4.726 4.640 0.017 0.000 0.220 27 D C 0.165 176.585 176.300 0.199 0.000 1.039 27 D CA -0.556 53.548 54.000 0.174 0.000 0.866 27 D CB -0.748 40.138 40.800 0.143 0.000 0.913 27 D HN 0.424 nan 8.370 nan 0.000 0.523 28 F N 2.012 122.023 119.950 0.101 0.000 2.506 28 F HA 0.279 4.817 4.527 0.018 0.000 0.351 28 F C 0.676 176.441 175.800 -0.059 0.000 1.136 28 F CA 0.041 58.054 58.000 0.022 0.000 1.298 28 F CB 1.127 40.169 39.000 0.071 0.000 1.145 28 F HN -0.137 nan 8.300 nan 0.000 0.593 29 T N 4.834 119.046 114.554 -0.570 0.000 2.807 29 T HA 0.583 4.943 4.350 0.017 0.000 0.279 29 T C -1.124 173.160 174.700 -0.693 0.000 0.993 29 T CA -0.474 61.393 62.100 -0.388 0.000 0.970 29 T CB 0.330 69.058 68.868 -0.233 0.000 0.950 29 T HN 0.339 nan 8.240 nan 0.000 0.441 30 F N 2.525 122.375 119.950 -0.167 0.000 2.495 30 F HA 0.802 5.339 4.527 0.017 0.000 0.327 30 F C 0.916 176.534 175.800 -0.303 0.000 1.103 30 F CA -0.106 57.801 58.000 -0.155 0.000 0.949 30 F CB 2.491 41.539 39.000 0.081 0.000 1.142 30 F HN 1.048 nan 8.300 nan 0.000 0.457 31 G N 0.489 109.112 108.800 -0.295 0.000 2.706 31 G HA2 0.787 4.757 3.960 0.017 0.000 0.307 31 G HA3 0.787 4.757 3.960 0.017 0.000 0.307 31 G C -2.139 172.808 174.900 0.079 0.000 1.307 31 G CA -0.536 44.451 45.100 -0.188 0.000 0.790 31 G HN 0.837 nan 8.290 nan 0.000 0.503 32 A N -1.552 121.461 122.820 0.321 0.000 2.469 32 A HA 1.034 5.365 4.320 0.017 0.000 0.299 32 A C -0.260 177.618 177.584 0.491 0.000 1.098 32 A CA 0.113 52.353 52.037 0.338 0.000 0.737 32 A CB 1.567 20.689 19.000 0.202 0.000 1.312 32 A HN 2.295 nan 8.150 nan 0.000 0.414 33 A N -0.076 122.922 122.820 0.296 0.000 2.479 33 A HA 1.017 5.347 4.320 0.017 0.000 0.296 33 A C -0.122 177.413 177.584 -0.081 0.000 1.121 33 A CA 0.054 52.205 52.037 0.190 0.000 0.743 33 A CB 1.469 20.646 19.000 0.295 0.000 1.323 33 A HN 2.281 nan 8.150 nan 0.000 0.415 34 T N -2.074 112.473 114.554 -0.012 0.000 2.711 34 T HA 0.776 5.136 4.350 0.017 0.000 0.302 34 T C -0.480 174.291 174.700 0.118 0.000 1.373 34 T CA 0.017 62.035 62.100 -0.137 0.000 1.000 34 T CB 0.975 69.835 68.868 -0.013 0.000 1.483 34 T HN 2.078 nan 8.240 nan 0.000 0.499 35 S N -0.426 115.289 115.700 0.025 0.000 2.549 35 S HA 0.762 5.242 4.470 0.017 0.000 0.280 35 S C 1.420 175.977 174.600 -0.072 0.000 1.109 35 S CA -0.286 57.821 58.200 -0.154 0.000 0.905 35 S CB 1.464 64.182 63.200 -0.803 0.000 1.081 35 S HN 1.526 nan 8.310 nan 0.000 0.477 36 A N 1.865 124.703 122.820 0.030 0.000 1.859 36 A HA -0.105 4.225 4.320 0.017 0.000 0.217 36 A C 1.845 179.464 177.584 0.059 0.000 1.198 36 A CA 2.117 54.238 52.037 0.140 0.000 0.629 36 A CB -1.733 17.421 19.000 0.256 0.000 0.830 36 A HN 1.187 nan 8.150 nan 0.000 0.446 37 Y N 0.684 120.950 120.300 -0.058 0.000 2.333 37 Y HA -0.205 4.355 4.550 0.016 0.000 0.290 37 Y C 2.489 178.203 175.900 -0.309 0.000 1.144 37 Y CA 2.147 60.167 58.100 -0.133 0.000 1.228 37 Y CB -0.291 38.114 38.460 -0.091 0.000 0.985 37 Y HN 0.491 nan 8.280 nan 0.000 0.542 38 Q N -0.583 118.953 119.800 -0.440 0.000 2.230 38 Q HA -0.038 4.312 4.340 0.017 0.000 0.202 38 Q C 1.970 177.797 176.000 -0.289 0.000 0.963 38 Q CA 1.752 57.260 55.803 -0.492 0.000 0.866 38 Q CB 0.075 28.523 28.738 -0.483 0.000 0.931 38 Q HN 0.775 nan 8.270 nan 0.000 0.452 39 I N -4.251 116.209 120.570 -0.184 0.000 4.433 39 I HA 0.142 4.322 4.170 0.017 0.000 0.322 39 I C 1.462 177.556 176.117 -0.038 0.000 1.284 39 I CA -0.034 61.218 61.300 -0.080 0.000 1.269 39 I CB 0.131 38.117 38.000 -0.023 0.000 1.219 39 I HN -0.109 nan 8.210 nan 0.000 0.436 40 E N 2.636 122.815 120.200 -0.035 0.000 2.023 40 E HA 0.092 4.452 4.350 0.017 0.000 0.196 40 E C 1.550 178.124 176.600 -0.043 0.000 1.003 40 E CA 1.311 57.705 56.400 -0.009 0.000 0.809 40 E CB -0.386 29.313 29.700 -0.002 0.000 0.755 40 E HN 0.683 nan 8.360 nan 0.000 0.449 41 G N 0.488 109.232 108.800 -0.094 0.000 2.512 41 G HA2 -0.221 3.750 3.960 0.017 0.000 0.240 41 G HA3 -0.221 3.750 3.960 0.017 0.000 0.240 41 G C 0.353 175.217 174.900 -0.060 0.000 1.246 41 G CA 0.264 45.341 45.100 -0.037 0.000 0.919 41 G HN 1.039 nan 8.290 nan 0.000 0.577 42 A N -1.072 121.732 122.820 -0.025 0.000 2.550 42 A HA -0.177 4.153 4.320 0.017 0.000 0.298 42 A C 1.481 178.921 177.584 -0.240 0.000 1.485 42 A CA 2.057 53.972 52.037 -0.202 0.000 0.780 42 A CB -2.113 16.514 19.000 -0.622 0.000 1.045 42 A HN 2.401 nan 8.150 nan 0.000 0.423 43 W N 0.726 121.954 121.300 -0.120 0.000 2.364 43 W HA -0.176 4.496 4.660 0.020 0.000 0.281 43 W C 0.654 177.162 176.519 -0.018 0.000 1.219 43 W CA 1.468 58.792 57.345 -0.033 0.000 1.220 43 W CB -0.729 28.779 29.460 0.080 0.000 1.127 43 W HN 1.040 nan 8.180 nan 0.000 0.556 44 N N 0.161 118.219 118.700 -1.070 0.000 2.451 44 N HA 0.094 4.845 4.740 0.017 0.000 0.271 44 N C -0.805 174.355 175.510 -0.584 0.000 1.410 44 N CA -0.216 52.219 53.050 -1.026 0.000 0.884 44 N CB -0.594 36.822 38.487 -1.786 0.000 1.332 44 N HN 0.197 nan 8.380 nan 0.000 0.498 45 E N 0.364 120.289 120.200 -0.459 0.000 2.222 45 E HA 0.246 4.607 4.350 0.017 0.000 0.272 45 E C -0.706 175.733 176.600 -0.268 0.000 0.982 45 E CA -0.797 55.414 56.400 -0.314 0.000 0.842 45 E CB 0.762 30.300 29.700 -0.269 0.000 1.144 45 E HN 0.039 nan 8.360 nan 0.000 0.397 46 D N 1.182 121.503 120.400 -0.132 0.000 2.686 46 D HA -0.202 4.448 4.640 0.017 0.000 0.235 46 D C 0.811 177.077 176.300 -0.056 0.000 1.160 46 D CA 1.474 55.442 54.000 -0.053 0.000 0.645 46 D CB -1.448 39.370 40.800 0.030 0.000 1.039 46 D HN 0.965 nan 8.370 nan 0.000 0.423 47 G N -0.115 108.640 108.800 -0.075 0.000 2.189 47 G HA2 -0.420 3.550 3.960 0.017 0.000 0.267 47 G HA3 -0.420 3.550 3.960 0.017 0.000 0.267 47 G C 0.413 175.282 174.900 -0.052 0.000 0.975 47 G CA 0.786 45.857 45.100 -0.049 0.000 0.644 47 G HN 0.673 nan 8.290 nan 0.000 0.537 48 K N 1.122 121.461 120.400 -0.102 0.000 2.451 48 K HA 0.417 4.748 4.320 0.017 0.000 0.280 48 K C 1.218 177.790 176.600 -0.047 0.000 1.020 48 K CA 0.325 56.571 56.287 -0.068 0.000 1.008 48 K CB -0.065 32.356 32.500 -0.132 0.000 0.917 48 K HN 0.332 nan 8.250 nan 0.000 0.478 49 G N 2.944 111.750 108.800 0.011 0.000 2.537 49 G HA2 0.034 4.004 3.960 0.017 0.000 0.273 49 G HA3 0.034 4.004 3.960 0.017 0.000 0.273 49 G C -0.826 174.125 174.900 0.084 0.000 1.189 49 G CA -0.542 44.572 45.100 0.022 0.000 0.881 49 G HN 0.804 nan 8.290 nan 0.000 0.535 50 E N -0.593 119.678 120.200 0.117 0.000 2.373 50 E HA 0.312 4.673 4.350 0.017 0.000 0.267 50 E C 0.513 177.196 176.600 0.138 0.000 1.032 50 E CA -0.266 56.272 56.400 0.228 0.000 0.889 50 E CB 0.553 30.408 29.700 0.259 0.000 0.984 50 E HN 0.479 nan 8.360 nan 0.000 0.425 51 S N 2.124 117.936 115.700 0.186 0.000 2.747 51 S HA 0.141 4.621 4.470 0.017 0.000 0.300 51 S C 0.930 175.592 174.600 0.104 0.000 1.121 51 S CA -0.161 58.116 58.200 0.128 0.000 0.995 51 S CB 1.044 64.361 63.200 0.195 0.000 1.113 51 S HN 0.772 nan 8.310 nan 0.000 0.547 52 N N -0.284 118.467 118.700 0.086 0.000 2.149 52 N HA -0.171 4.579 4.740 0.017 0.000 0.188 52 N C 1.132 176.615 175.510 -0.045 0.000 1.019 52 N CA 1.053 54.115 53.050 0.020 0.000 0.857 52 N CB -0.388 38.108 38.487 0.015 0.000 0.997 52 N HN 0.706 nan 8.380 nan 0.000 0.426 53 W N 1.477 122.736 121.300 -0.069 0.000 2.418 53 W HA 0.034 4.703 4.660 0.016 0.000 0.292 53 W C 1.899 178.243 176.519 -0.291 0.000 1.213 53 W CA 0.515 57.717 57.345 -0.238 0.000 1.283 53 W CB -0.025 28.959 29.460 -0.793 0.000 1.119 53 W HN 0.055 nan 8.180 nan 0.000 0.542 54 D N -1.218 119.138 120.400 -0.074 0.000 2.097 54 D HA -0.239 4.411 4.640 0.017 0.000 0.195 54 D C 1.693 177.785 176.300 -0.347 0.000 0.989 54 D CA 1.848 55.673 54.000 -0.292 0.000 0.827 54 D CB -0.743 40.083 40.800 0.043 0.000 0.966 54 D HN 0.211 nan 8.370 nan 0.000 0.456 55 H N -0.347 118.671 119.070 -0.086 0.000 2.290 55 H HA -0.153 4.413 4.556 0.017 0.000 0.298 55 H C 1.887 177.256 175.328 0.068 0.000 1.087 55 H CA 1.611 57.673 56.048 0.024 0.000 1.291 55 H CB -0.500 29.294 29.762 0.053 0.000 1.369 55 H HN 0.051 nan 8.280 nan 0.000 0.492 56 F N 0.274 120.190 119.950 -0.056 0.000 2.102 56 F HA -0.226 4.311 4.527 0.017 0.000 0.298 56 F C 2.470 178.265 175.800 -0.009 0.000 1.105 56 F CA 1.576 59.539 58.000 -0.061 0.000 1.239 56 F CB -0.983 37.832 39.000 -0.309 0.000 0.991 56 F HN 0.289 nan 8.300 nan 0.000 0.474 57 C N -0.363 118.912 119.300 -0.041 0.000 2.440 57 C HA -0.162 4.308 4.460 0.017 0.000 0.278 57 C C 2.652 177.584 174.990 -0.096 0.000 1.295 57 C CA 1.378 60.354 59.018 -0.071 0.000 1.738 57 C CB -1.799 25.954 27.740 0.023 0.000 1.987 57 C HN 0.545 nan 8.230 nan 0.000 0.492 58 H N 0.008 118.981 119.070 -0.162 0.000 2.428 58 H HA -0.034 4.532 4.556 0.017 0.000 0.296 58 H C 1.863 177.041 175.328 -0.251 0.000 1.062 58 H CA 0.915 56.833 56.048 -0.216 0.000 1.350 58 H CB 0.062 29.675 29.762 -0.249 0.000 1.403 58 H HN 0.506 nan 8.280 nan 0.000 0.533 59 N N -0.192 118.379 118.700 -0.216 0.000 2.388 59 N HA -0.040 4.710 4.740 0.017 0.000 0.176 59 N C -0.092 174.996 175.510 -0.703 0.000 1.062 59 N CA 0.621 53.414 53.050 -0.428 0.000 0.895 59 N CB 0.692 38.869 38.487 -0.516 0.000 1.018 59 N HN 0.430 nan 8.380 nan 0.000 0.456 60 H N -0.330 118.578 119.070 -0.271 0.000 2.439 60 H HA 0.262 4.828 4.556 0.017 0.000 0.230 60 H C -1.753 173.369 175.328 -0.342 0.000 1.420 60 H CA -1.322 54.522 56.048 -0.341 0.000 1.305 60 H CB 1.476 30.940 29.762 -0.497 0.000 1.667 60 H HN 0.051 nan 8.280 nan 0.000 0.515 61 P HA -0.173 nan 4.420 nan 0.000 0.219 61 P C 1.767 179.060 177.300 -0.012 0.000 1.146 61 P CA 1.015 64.088 63.100 -0.046 0.000 0.808 61 P CB 0.396 32.085 31.700 -0.017 0.000 0.779 62 E N -0.043 120.142 120.200 -0.025 0.000 2.338 62 E HA -0.166 4.194 4.350 0.017 0.000 0.197 62 E C 1.244 177.850 176.600 0.009 0.000 1.007 62 E CA 1.000 57.401 56.400 0.002 0.000 0.849 62 E CB -0.541 29.158 29.700 -0.001 0.000 0.774 62 E HN 0.189 nan 8.360 nan 0.000 0.506 63 R N 0.604 121.083 120.500 -0.034 0.000 2.317 63 R HA 0.246 4.596 4.340 0.017 0.000 0.208 63 R C 0.250 176.651 176.300 0.169 0.000 0.914 63 R CA -0.087 56.022 56.100 0.015 0.000 1.060 63 R CB 0.247 30.493 30.300 -0.090 0.000 1.015 63 R HN 0.179 nan 8.270 nan 0.000 0.498 64 I N 1.521 122.190 120.570 0.166 0.000 2.354 64 I HA 0.019 4.199 4.170 0.017 0.000 0.292 64 I C 1.620 177.868 176.117 0.218 0.000 0.989 64 I CA -1.042 60.428 61.300 0.284 0.000 1.188 64 I CB 1.293 39.479 38.000 0.310 0.000 1.342 64 I HN -0.087 nan 8.210 nan 0.000 0.457 65 L N 5.458 126.831 121.223 0.250 0.000 2.034 65 L HA -0.245 4.106 4.340 0.017 0.000 0.217 65 L C 1.582 178.540 176.870 0.147 0.000 1.077 65 L CA 2.207 57.163 54.840 0.194 0.000 0.769 65 L CB -0.491 41.697 42.059 0.215 0.000 0.890 65 L HN 0.804 nan 8.230 nan 0.000 0.435 66 D N -2.090 118.402 120.400 0.153 0.000 2.368 66 D HA 0.190 4.841 4.640 0.017 0.000 0.218 66 D C 1.425 177.819 176.300 0.157 0.000 1.112 66 D CA 0.486 54.574 54.000 0.147 0.000 0.834 66 D CB -0.463 40.435 40.800 0.163 0.000 0.953 66 D HN 0.410 nan 8.370 nan 0.000 0.505 67 G N 0.573 109.468 108.800 0.159 0.000 2.187 67 G HA2 -0.313 3.657 3.960 0.017 0.000 0.261 67 G HA3 -0.313 3.657 3.960 0.017 0.000 0.261 67 G C 0.498 175.507 174.900 0.182 0.000 1.000 67 G CA 0.818 46.004 45.100 0.142 0.000 0.718 67 G HN 0.773 nan 8.290 nan 0.000 0.519 68 S N -0.597 115.269 115.700 0.278 0.000 2.671 68 S HA 0.786 5.267 4.470 0.017 0.000 0.272 68 S C 0.089 174.904 174.600 0.357 0.000 1.174 68 S CA 0.242 58.654 58.200 0.354 0.000 1.004 68 S CB 1.731 65.272 63.200 0.567 0.000 1.077 68 S HN 1.513 nan 8.310 nan 0.000 0.553 69 N N -1.800 117.026 118.700 0.210 0.000 2.972 69 N HA 0.414 5.165 4.740 0.017 0.000 0.262 69 N C -1.183 173.977 175.510 -0.584 0.000 1.478 69 N CA -0.872 52.051 53.050 -0.211 0.000 0.841 69 N CB 1.356 39.788 38.487 -0.091 0.000 1.512 69 N HN 0.451 nan 8.380 nan 0.000 0.548 70 S N -1.066 114.066 115.700 -0.946 0.000 2.484 70 S HA 0.205 4.685 4.470 0.017 0.000 0.242 70 S C -0.346 173.967 174.600 -0.477 0.000 1.158 70 S CA -0.541 57.107 58.200 -0.919 0.000 1.162 70 S CB -0.830 61.300 63.200 -1.784 0.000 0.850 70 S HN 0.467 nan 8.310 nan 0.000 0.477 71 D N 1.384 121.659 120.400 -0.209 0.000 2.221 71 D HA -0.014 4.636 4.640 0.017 0.000 0.204 71 D C 1.319 177.695 176.300 0.127 0.000 0.982 71 D CA 1.230 55.234 54.000 0.007 0.000 0.857 71 D CB 0.218 41.026 40.800 0.014 0.000 0.934 71 D HN 0.544 nan 8.370 nan 0.000 0.475 72 I N -1.819 118.772 120.570 0.035 0.000 3.971 72 I HA 0.181 4.362 4.170 0.017 0.000 0.303 72 I C 1.822 177.949 176.117 0.016 0.000 1.233 72 I CA 0.380 61.711 61.300 0.051 0.000 1.346 72 I CB 0.163 38.193 38.000 0.049 0.000 1.273 72 I HN 0.066 nan 8.210 nan 0.000 0.448 73 G N 2.183 111.012 108.800 0.050 0.000 2.620 73 G HA2 -0.420 3.550 3.960 0.017 0.000 0.315 73 G HA3 -0.420 3.550 3.960 0.017 0.000 0.315 73 G C 0.853 175.823 174.900 0.118 0.000 1.179 73 G CA 0.643 45.797 45.100 0.090 0.000 0.971 73 G HN 0.587 nan 8.290 nan 0.000 0.544 74 A N 0.311 123.153 122.820 0.037 0.000 2.503 74 A HA 0.599 4.929 4.320 0.017 0.000 0.263 74 A C 1.071 178.668 177.584 0.021 0.000 1.258 74 A CA 1.480 53.528 52.037 0.017 0.000 0.936 74 A CB -0.461 18.540 19.000 0.001 0.000 1.070 74 A HN 1.818 nan 8.150 nan 0.000 0.522 75 N N -0.293 118.431 118.700 0.039 0.000 2.721 75 N HA -0.194 4.556 4.740 0.017 0.000 0.249 75 N C 0.603 176.175 175.510 0.103 0.000 1.072 75 N CA 0.468 53.571 53.050 0.089 0.000 0.710 75 N CB -0.701 37.844 38.487 0.097 0.000 0.993 75 N HN 0.370 nan 8.380 nan 0.000 0.547 76 S N -0.665 115.085 115.700 0.083 0.000 2.481 76 S HA -0.107 4.374 4.470 0.017 0.000 0.231 76 S C 1.133 175.839 174.600 0.177 0.000 0.996 76 S CA 0.472 58.749 58.200 0.128 0.000 0.942 76 S CB -0.139 63.142 63.200 0.136 0.000 0.768 76 S HN 0.571 nan 8.310 nan 0.000 0.520 77 Y N 1.911 122.122 120.300 -0.149 0.000 2.224 77 Y HA -0.174 4.384 4.550 0.014 0.000 0.289 77 Y C 2.178 177.917 175.900 -0.269 0.000 1.146 77 Y CA 1.743 59.522 58.100 -0.535 0.000 1.182 77 Y CB -0.153 37.838 38.460 -0.781 0.000 0.983 77 Y HN 0.392 nan 8.280 nan 0.000 0.524 78 H N -1.629 117.497 119.070 0.094 0.000 2.582 78 H HA 0.226 4.792 4.556 0.017 0.000 0.269 78 H C 1.090 176.452 175.328 0.056 0.000 0.962 78 H CA 0.972 57.055 56.048 0.058 0.000 1.230 78 H CB 0.174 29.975 29.762 0.064 0.000 1.445 78 H HN 0.417 nan 8.280 nan 0.000 0.528 79 M N 0.863 120.562 119.600 0.164 0.000 2.484 79 M HA 0.076 4.566 4.480 0.017 0.000 0.307 79 M C 1.162 177.446 176.300 -0.026 0.000 1.149 79 M CA -0.365 54.950 55.300 0.025 0.000 0.972 79 M CB 0.209 32.816 32.600 0.012 0.000 1.400 79 M HN 0.118 nan 8.290 nan 0.000 0.508 80 Y N 0.365 120.653 120.300 -0.020 0.000 2.241 80 Y HA -0.140 4.422 4.550 0.019 0.000 0.286 80 Y C 1.774 177.604 175.900 -0.117 0.000 1.166 80 Y CA 1.307 59.367 58.100 -0.066 0.000 1.203 80 Y CB -0.851 37.551 38.460 -0.097 0.000 0.977 80 Y HN 0.080 nan 8.280 nan 0.000 0.529 81 K N -0.181 119.665 120.400 -0.923 0.000 2.063 81 K HA -0.182 4.149 4.320 0.017 0.000 0.208 81 K C 2.367 178.769 176.600 -0.329 0.000 1.048 81 K CA 1.916 57.803 56.287 -0.667 0.000 0.928 81 K CB -0.496 31.618 32.500 -0.643 0.000 0.713 81 K HN 0.468 nan 8.250 nan 0.000 0.442 82 T N 0.998 115.395 114.554 -0.262 0.000 2.904 82 T HA -0.114 4.246 4.350 0.017 0.000 0.267 82 T C 1.237 175.833 174.700 -0.174 0.000 1.059 82 T CA 1.320 63.307 62.100 -0.189 0.000 1.137 82 T CB -0.153 68.619 68.868 -0.160 0.000 0.879 82 T HN 0.106 nan 8.240 nan 0.000 0.467 83 D N 0.732 121.032 120.400 -0.168 0.000 2.097 83 D HA -0.063 4.587 4.640 0.017 0.000 0.195 83 D C 2.221 178.363 176.300 -0.263 0.000 0.989 83 D CA 0.953 54.836 54.000 -0.194 0.000 0.827 83 D CB -0.581 40.124 40.800 -0.158 0.000 0.966 83 D HN 0.299 nan 8.370 nan 0.000 0.456 84 V N 0.868 120.642 119.914 -0.232 0.000 2.407 84 V HA -0.213 3.918 4.120 0.017 0.000 0.248 84 V C 2.519 178.513 176.094 -0.167 0.000 1.055 84 V CA 1.489 63.664 62.300 -0.210 0.000 1.049 84 V CB -0.435 31.306 31.823 -0.136 0.000 0.662 84 V HN 0.148 nan 8.190 nan 0.000 0.455 85 R N -0.261 120.144 120.500 -0.159 0.000 2.073 85 R HA -0.126 4.224 4.340 0.017 0.000 0.234 85 R C 2.293 178.522 176.300 -0.117 0.000 1.134 85 R CA 1.428 57.451 56.100 -0.127 0.000 0.952 85 R CB -0.177 30.046 30.300 -0.129 0.000 0.850 85 R HN 0.322 nan 8.270 nan 0.000 0.433 86 L N 1.030 122.173 121.223 -0.133 0.000 2.017 86 L HA -0.190 4.161 4.340 0.017 0.000 0.208 86 L C 2.473 179.277 176.870 -0.109 0.000 1.073 86 L CA 1.554 56.326 54.840 -0.113 0.000 0.745 86 L CB -1.138 40.850 42.059 -0.117 0.000 0.894 86 L HN 0.340 nan 8.230 nan 0.000 0.432 87 L N -0.274 120.857 121.223 -0.152 0.000 2.012 87 L HA -0.270 4.080 4.340 0.017 0.000 0.210 87 L C 2.690 179.514 176.870 -0.076 0.000 1.073 87 L CA 1.376 56.137 54.840 -0.132 0.000 0.748 87 L CB -0.559 41.372 42.059 -0.215 0.000 0.891 87 L HN 0.203 nan 8.230 nan 0.000 0.431 88 K N 0.665 121.018 120.400 -0.079 0.000 2.026 88 K HA -0.203 4.127 4.320 0.017 0.000 0.208 88 K C 1.908 178.479 176.600 -0.050 0.000 1.048 88 K CA 1.650 57.904 56.287 -0.054 0.000 0.929 88 K CB -0.204 32.262 32.500 -0.057 0.000 0.713 88 K HN 0.258 nan 8.250 nan 0.000 0.439 89 E N -0.392 119.773 120.200 -0.059 0.000 2.118 89 E HA -0.174 4.186 4.350 0.017 0.000 0.195 89 E C 1.856 178.427 176.600 -0.049 0.000 0.992 89 E CA 1.614 57.982 56.400 -0.053 0.000 0.804 89 E CB -0.120 29.547 29.700 -0.055 0.000 0.741 89 E HN 0.370 nan 8.360 nan 0.000 0.458 90 M N -0.822 118.750 119.600 -0.048 0.000 2.619 90 M HA 0.043 4.533 4.480 0.017 0.000 0.251 90 M C 1.096 177.370 176.300 -0.044 0.000 1.106 90 M CA 0.738 56.012 55.300 -0.044 0.000 1.086 90 M CB 0.414 32.997 32.600 -0.030 0.000 1.465 90 M HN 0.257 nan 8.290 nan 0.000 0.506 91 G N 1.244 110.022 108.800 -0.037 0.000 2.198 91 G HA2 -0.220 3.750 3.960 0.017 0.000 0.260 91 G HA3 -0.220 3.750 3.960 0.017 0.000 0.260 91 G C 0.087 174.988 174.900 0.003 0.000 1.025 91 G CA -0.224 44.860 45.100 -0.027 0.000 0.769 91 G HN 0.291 nan 8.290 nan 0.000 0.507 92 M N 0.456 120.064 119.600 0.014 0.000 2.245 92 M HA 0.172 4.662 4.480 0.017 0.000 0.344 92 M C 1.204 177.538 176.300 0.056 0.000 1.170 92 M CA 0.125 55.454 55.300 0.049 0.000 1.135 92 M CB 0.320 32.949 32.600 0.047 0.000 1.574 92 M HN 0.135 nan 8.290 nan 0.000 0.452 93 D N 1.173 121.612 120.400 0.066 0.000 2.213 93 D HA 0.191 4.842 4.640 0.017 0.000 0.205 93 D C 0.371 176.715 176.300 0.073 0.000 0.961 93 D CA 0.753 54.790 54.000 0.062 0.000 0.853 93 D CB 0.496 41.329 40.800 0.056 0.000 0.967 93 D HN 0.628 nan 8.370 nan 0.000 0.496 94 A N -0.376 122.471 122.820 0.046 0.000 2.566 94 A HA 0.528 4.858 4.320 0.017 0.000 0.292 94 A C -2.002 175.793 177.584 0.351 0.000 1.112 94 A CA -0.596 51.551 52.037 0.183 0.000 0.707 94 A CB 1.925 20.986 19.000 0.101 0.000 1.302 94 A HN 0.030 nan 8.150 nan 0.000 0.409 95 Y N 0.682 121.172 120.300 0.317 0.000 2.331 95 Y HA 0.611 5.171 4.550 0.016 0.000 0.326 95 Y C -0.358 175.735 175.900 0.322 0.000 1.020 95 Y CA -0.867 57.426 58.100 0.321 0.000 1.136 95 Y CB 1.394 39.999 38.460 0.242 0.000 1.157 95 Y HN 0.776 nan 8.280 nan 0.000 0.444 96 R N 7.231 127.694 120.500 -0.061 0.000 2.255 96 R HA 0.579 4.930 4.340 0.017 0.000 0.326 96 R C -1.629 174.347 176.300 -0.539 0.000 0.986 96 R CA -0.363 55.476 56.100 -0.434 0.000 0.847 96 R CB 0.397 30.281 30.300 -0.692 0.000 1.111 96 R HN 0.586 nan 8.270 nan 0.000 0.452 97 F N 0.713 120.296 119.950 -0.611 0.000 2.650 97 F HA 0.657 5.193 4.527 0.015 0.000 0.320 97 F C -0.874 174.768 175.800 -0.262 0.000 1.091 97 F CA -1.124 56.588 58.000 -0.480 0.000 0.962 97 F CB 1.382 40.028 39.000 -0.589 0.000 1.363 97 F HN 0.389 nan 8.300 nan 0.000 0.482 98 S N 0.990 116.706 115.700 0.027 0.000 2.648 98 S HA 0.783 5.263 4.470 0.017 0.000 0.305 98 S C -0.980 173.667 174.600 0.079 0.000 1.094 98 S CA -0.769 57.393 58.200 -0.062 0.000 0.983 98 S CB 1.537 64.732 63.200 -0.008 0.000 1.101 98 S HN 0.721 nan 8.310 nan 0.000 0.514 99 I N 2.106 122.628 120.570 -0.080 0.000 2.359 99 I HA 0.289 4.469 4.170 0.017 0.000 0.294 99 I C 0.407 176.614 176.117 0.149 0.000 0.987 99 I CA -0.491 60.656 61.300 -0.256 0.000 1.225 99 I CB 1.880 39.628 38.000 -0.420 0.000 1.366 99 I HN 0.745 nan 8.210 nan 0.000 0.466 100 S N 6.494 122.360 115.700 0.276 0.000 2.414 100 S HA -0.009 4.472 4.470 0.017 0.000 0.290 100 S C 0.848 175.656 174.600 0.347 0.000 1.160 100 S CA -0.362 58.062 58.200 0.372 0.000 1.069 100 S CB 0.139 63.583 63.200 0.407 0.000 1.012 100 S HN 0.680 nan 8.310 nan 0.000 0.510 101 W N 7.674 128.953 121.300 -0.036 0.000 2.315 101 W HA -0.061 4.607 4.660 0.014 0.000 0.323 101 W C -1.219 175.128 176.519 -0.288 0.000 1.233 101 W CA 1.518 58.453 57.345 -0.683 0.000 1.267 101 W CB -1.767 27.290 29.460 -0.673 0.000 1.160 101 W HN 0.619 nan 8.180 nan 0.000 0.474 102 P HA -0.181 nan 4.420 nan 0.000 0.222 102 P C 1.625 179.001 177.300 0.127 0.000 1.147 102 P CA 1.777 64.912 63.100 0.058 0.000 0.790 102 P CB -0.365 31.361 31.700 0.044 0.000 0.780 103 R N -0.424 120.198 120.500 0.202 0.000 2.119 103 R HA -0.011 4.339 4.340 0.017 0.000 0.222 103 R C 2.026 178.483 176.300 0.263 0.000 1.088 103 R CA 0.781 57.007 56.100 0.209 0.000 0.984 103 R CB -0.185 30.285 30.300 0.282 0.000 0.884 103 R HN 0.058 nan 8.270 nan 0.000 0.447 104 I N 0.467 121.230 120.570 0.321 0.000 2.429 104 I HA -0.026 4.154 4.170 0.017 0.000 0.247 104 I C 0.782 177.052 176.117 0.256 0.000 1.099 104 I CA 0.945 62.449 61.300 0.340 0.000 1.422 104 I CB -0.219 38.050 38.000 0.447 0.000 1.112 104 I HN 0.079 nan 8.210 nan 0.000 0.430 105 L N 1.658 123.026 121.223 0.241 0.000 2.408 105 L HA 0.257 4.607 4.340 0.017 0.000 0.257 105 L C -1.657 175.283 176.870 0.117 0.000 1.053 105 L CA -1.301 53.671 54.840 0.220 0.000 0.922 105 L CB 1.359 43.620 42.059 0.337 0.000 1.261 105 L HN -0.118 nan 8.230 nan 0.000 0.458 106 P HA -0.229 nan 4.420 nan 0.000 0.218 106 P C 1.026 178.320 177.300 -0.010 0.000 1.154 106 P CA 1.406 64.526 63.100 0.033 0.000 0.872 106 P CB 0.219 31.939 31.700 0.033 0.000 0.790 107 K N -2.403 117.999 120.400 0.002 0.000 2.404 107 K HA 0.226 4.557 4.320 0.017 0.000 0.194 107 K C 1.537 178.095 176.600 -0.069 0.000 1.023 107 K CA 0.863 57.131 56.287 -0.033 0.000 1.094 107 K CB -0.419 32.077 32.500 -0.005 0.000 0.841 107 K HN 0.228 nan 8.250 nan 0.000 0.523 108 G N 2.067 110.833 108.800 -0.057 0.000 2.212 108 G HA2 -0.317 3.654 3.960 0.017 0.000 0.266 108 G HA3 -0.317 3.654 3.960 0.017 0.000 0.266 108 G C 0.462 175.478 174.900 0.193 0.000 0.978 108 G CA 1.266 46.301 45.100 -0.107 0.000 0.632 108 G HN 0.477 nan 8.290 nan 0.000 0.537 109 T N -3.431 111.216 114.554 0.156 0.000 2.910 109 T HA 0.707 5.067 4.350 0.017 0.000 0.287 109 T C 1.031 175.790 174.700 0.098 0.000 1.050 109 T CA 0.267 62.458 62.100 0.153 0.000 1.011 109 T CB 2.286 71.188 68.868 0.057 0.000 1.195 109 T HN 0.179 nan 8.240 nan 0.000 0.540 110 K N 0.428 120.707 120.400 -0.201 0.000 2.025 110 K HA -0.129 4.201 4.320 0.017 0.000 0.207 110 K C 2.078 178.584 176.600 -0.157 0.000 1.049 110 K CA 1.772 57.747 56.287 -0.521 0.000 0.933 110 K CB -0.227 31.620 32.500 -1.089 0.000 0.714 110 K HN 0.845 nan 8.250 nan 0.000 0.438 111 E N -0.712 119.418 120.200 -0.117 0.000 2.338 111 E HA -0.110 4.250 4.350 0.017 0.000 0.197 111 E C 1.741 178.338 176.600 -0.006 0.000 1.007 111 E CA 1.100 57.471 56.400 -0.049 0.000 0.849 111 E CB -0.223 29.452 29.700 -0.041 0.000 0.774 111 E HN 0.427 nan 8.360 nan 0.000 0.506 112 G N 1.363 110.172 108.800 0.014 0.000 2.448 112 G HA2 0.217 4.187 3.960 0.017 0.000 0.218 112 G HA3 0.217 4.187 3.960 0.017 0.000 0.218 112 G C 0.790 175.724 174.900 0.057 0.000 1.135 112 G CA 0.250 45.370 45.100 0.034 0.000 0.784 112 G HN 0.657 nan 8.290 nan 0.000 0.543 113 G N -0.842 108.009 108.800 0.084 0.000 2.692 113 G HA2 -0.118 3.853 3.960 0.017 0.000 0.686 113 G HA3 -0.118 3.853 3.960 0.017 0.000 0.686 113 G C -0.457 174.531 174.900 0.147 0.000 1.243 113 G CA -0.502 44.661 45.100 0.105 0.000 0.782 113 G HN 0.472 nan 8.290 nan 0.000 0.625 114 I N 1.063 121.722 120.570 0.149 0.000 2.365 114 I HA 0.199 4.379 4.170 0.017 0.000 0.291 114 I C 0.522 176.715 176.117 0.126 0.000 1.004 114 I CA -0.774 60.618 61.300 0.153 0.000 1.311 114 I CB 1.507 39.586 38.000 0.131 0.000 1.401 114 I HN 0.514 nan 8.210 nan 0.000 0.491 115 N N 8.749 127.534 118.700 0.142 0.000 2.401 115 N HA 0.197 4.948 4.740 0.017 0.000 0.255 115 N C -1.913 173.679 175.510 0.138 0.000 1.110 115 N CA -1.990 51.134 53.050 0.124 0.000 0.949 115 N CB 1.144 39.706 38.487 0.124 0.000 1.110 115 N HN 0.211 nan 8.380 nan 0.000 0.490 116 P HA -0.148 nan 4.420 nan 0.000 0.216 116 P C 0.474 177.850 177.300 0.126 0.000 1.157 116 P CA 1.197 64.360 63.100 0.105 0.000 0.880 116 P CB 0.317 32.063 31.700 0.076 0.000 0.791 117 D N -1.021 119.451 120.400 0.120 0.000 2.117 117 D HA -0.100 4.550 4.640 0.017 0.000 0.197 117 D C 2.259 178.674 176.300 0.191 0.000 0.987 117 D CA 1.700 55.783 54.000 0.138 0.000 0.829 117 D CB -1.078 39.798 40.800 0.127 0.000 0.961 117 D HN 0.163 nan 8.370 nan 0.000 0.460 118 G N 1.405 110.334 108.800 0.216 0.000 2.433 118 G HA2 -0.211 3.759 3.960 0.017 0.000 0.216 118 G HA3 -0.211 3.759 3.960 0.017 0.000 0.216 118 G C 1.634 176.785 174.900 0.417 0.000 1.186 118 G CA 0.320 45.607 45.100 0.312 0.000 0.779 118 G HN 0.159 nan 8.290 nan 0.000 0.543 119 I N 1.323 122.125 120.570 0.386 0.000 2.163 119 I HA -0.170 4.010 4.170 0.017 0.000 0.243 119 I C 2.556 178.904 176.117 0.384 0.000 1.085 119 I CA 1.607 63.181 61.300 0.456 0.000 1.347 119 I CB -1.007 37.127 38.000 0.225 0.000 1.044 119 I HN 0.264 nan 8.210 nan 0.000 0.408 120 K N 0.259 120.788 120.400 0.216 0.000 2.044 120 K HA -0.283 4.047 4.320 0.017 0.000 0.210 120 K C 2.472 179.083 176.600 0.018 0.000 1.049 120 K CA 1.833 58.191 56.287 0.118 0.000 0.927 120 K CB -0.482 32.065 32.500 0.079 0.000 0.713 120 K HN 0.183 nan 8.250 nan 0.000 0.443 121 Y N 0.652 120.838 120.300 -0.189 0.000 2.053 121 Y HA -0.320 4.238 4.550 0.014 0.000 0.277 121 Y C 1.902 177.453 175.900 -0.581 0.000 1.159 121 Y CA 2.067 59.853 58.100 -0.523 0.000 1.125 121 Y CB -0.820 37.262 38.460 -0.629 0.000 0.969 121 Y HN 0.134 nan 8.280 nan 0.000 0.492 122 Y N -0.232 119.874 120.300 -0.323 0.000 2.274 122 Y HA -0.160 4.398 4.550 0.013 0.000 0.290 122 Y C 2.687 178.297 175.900 -0.484 0.000 1.145 122 Y CA 1.600 59.347 58.100 -0.588 0.000 1.203 122 Y CB -0.715 37.396 38.460 -0.582 0.000 0.984 122 Y HN 0.068 nan 8.280 nan 0.000 0.533 123 R N 0.925 121.448 120.500 0.038 0.000 2.066 123 R HA -0.107 4.243 4.340 0.017 0.000 0.232 123 R C 1.807 178.083 176.300 -0.039 0.000 1.131 123 R CA 1.746 57.953 56.100 0.179 0.000 0.955 123 R CB -0.546 29.930 30.300 0.292 0.000 0.851 123 R HN 0.225 nan 8.270 nan 0.000 0.432 124 N N 0.406 119.005 118.700 -0.169 0.000 2.142 124 N HA -0.158 4.593 4.740 0.017 0.000 0.186 124 N C 1.600 176.968 175.510 -0.236 0.000 1.023 124 N CA 1.295 54.239 53.050 -0.178 0.000 0.852 124 N CB -0.418 37.943 38.487 -0.209 0.000 0.998 124 N HN 0.191 nan 8.380 nan 0.000 0.424 125 L N 1.472 122.347 121.223 -0.581 0.000 2.017 125 L HA -0.020 4.330 4.340 0.017 0.000 0.208 125 L C 2.003 178.730 176.870 -0.237 0.000 1.073 125 L CA 1.347 55.883 54.840 -0.506 0.000 0.745 125 L CB -0.670 40.820 42.059 -0.948 0.000 0.894 125 L HN 0.070 nan 8.230 nan 0.000 0.432 126 I N -0.019 120.425 120.570 -0.209 0.000 2.163 126 I HA -0.308 3.872 4.170 0.017 0.000 0.243 126 I C 2.153 178.271 176.117 0.002 0.000 1.085 126 I CA 1.323 62.597 61.300 -0.043 0.000 1.347 126 I CB -0.577 37.417 38.000 -0.010 0.000 1.044 126 I HN 0.407 nan 8.210 nan 0.000 0.408 127 N N 0.703 119.404 118.700 0.001 0.000 2.142 127 N HA -0.163 4.587 4.740 0.017 0.000 0.186 127 N C 1.837 177.361 175.510 0.023 0.000 1.023 127 N CA 1.144 54.209 53.050 0.026 0.000 0.852 127 N CB -0.414 38.093 38.487 0.033 0.000 0.998 127 N HN 0.206 nan 8.380 nan 0.000 0.424 128 L N 1.395 122.632 121.223 0.024 0.000 2.083 128 L HA -0.015 4.335 4.340 0.017 0.000 0.209 128 L C 2.035 178.914 176.870 0.015 0.000 1.083 128 L CA 1.152 56.008 54.840 0.026 0.000 0.752 128 L CB -0.615 41.481 42.059 0.062 0.000 0.899 128 L HN 0.095 nan 8.230 nan 0.000 0.433 129 L N -1.411 119.827 121.223 0.025 0.000 1.994 129 L HA -0.254 4.096 4.340 0.017 0.000 0.208 129 L C 2.505 179.404 176.870 0.047 0.000 1.071 129 L CA 1.507 56.375 54.840 0.047 0.000 0.745 129 L CB -0.612 41.512 42.059 0.109 0.000 0.892 129 L HN 0.267 nan 8.230 nan 0.000 0.431 130 L N -0.091 121.159 121.223 0.046 0.000 2.046 130 L HA -0.215 4.135 4.340 0.017 0.000 0.208 130 L C 2.640 179.528 176.870 0.030 0.000 1.077 130 L CA 1.583 56.447 54.840 0.041 0.000 0.747 130 L CB -0.700 41.382 42.059 0.038 0.000 0.896 130 L HN 0.446 nan 8.230 nan 0.000 0.432 131 E N -0.687 119.527 120.200 0.023 0.000 2.409 131 E HA -0.180 4.181 4.350 0.017 0.000 0.198 131 E C 1.137 177.742 176.600 0.008 0.000 1.024 131 E CA 0.797 57.206 56.400 0.015 0.000 0.861 131 E CB -0.222 29.485 29.700 0.011 0.000 0.788 131 E HN 0.495 nan 8.360 nan 0.000 0.521 132 N N 0.376 119.082 118.700 0.009 0.000 2.230 132 N HA 0.054 4.805 4.740 0.017 0.000 0.202 132 N C 0.610 176.127 175.510 0.011 0.000 1.119 132 N CA 0.731 53.781 53.050 0.001 0.000 0.851 132 N CB 1.239 39.718 38.487 -0.013 0.000 0.990 132 N HN 0.411 nan 8.380 nan 0.000 0.497 133 G N 1.202 110.016 108.800 0.023 0.000 2.160 133 G HA2 -0.223 3.747 3.960 0.017 0.000 0.251 133 G HA3 -0.223 3.747 3.960 0.017 0.000 0.251 133 G C -0.109 174.820 174.900 0.049 0.000 1.008 133 G CA -0.153 44.967 45.100 0.033 0.000 0.724 133 G HN 0.209 nan 8.290 nan 0.000 0.514 134 I N 0.433 121.040 120.570 0.060 0.000 2.321 134 I HA 0.423 4.603 4.170 0.017 0.000 0.291 134 I C 0.341 176.536 176.117 0.131 0.000 0.998 134 I CA -1.532 59.826 61.300 0.096 0.000 1.227 134 I CB 1.450 39.508 38.000 0.097 0.000 1.368 134 I HN 0.121 nan 8.210 nan 0.000 0.466 135 E N 9.339 129.636 120.200 0.163 0.000 2.223 135 E HA 0.293 4.653 4.350 0.017 0.000 0.282 135 E C -2.372 174.384 176.600 0.261 0.000 1.046 135 E CA -1.803 54.703 56.400 0.177 0.000 0.857 135 E CB 0.780 30.609 29.700 0.214 0.000 1.055 135 E HN 0.256 nan 8.360 nan 0.000 0.409 136 P HA 0.097 nan 4.420 nan 0.000 0.287 136 P C -1.239 175.975 177.300 -0.143 0.000 1.281 136 P CA -0.337 62.832 63.100 0.115 0.000 0.781 136 P CB 0.357 32.124 31.700 0.112 0.000 0.903 137 Y N 2.154 122.244 120.300 -0.351 0.000 2.417 137 Y HA 0.235 4.796 4.550 0.018 0.000 0.336 137 Y C 0.390 175.816 175.900 -0.789 0.000 0.961 137 Y CA -0.726 57.061 58.100 -0.521 0.000 1.215 137 Y CB 1.331 39.493 38.460 -0.497 0.000 1.120 137 Y HN 0.095 nan 8.280 nan 0.000 0.499 138 V N 3.681 123.094 119.914 -0.836 0.000 2.383 138 V HA 0.284 4.415 4.120 0.017 0.000 0.275 138 V C 0.183 175.943 176.094 -0.557 0.000 1.036 138 V CA -0.651 61.054 62.300 -0.991 0.000 0.889 138 V CB 1.243 32.373 31.823 -1.156 0.000 0.985 138 V HN 0.697 nan 8.190 nan 0.000 0.459 139 T N 6.491 120.739 114.554 -0.509 0.000 2.733 139 T HA 0.418 4.778 4.350 0.017 0.000 0.294 139 T C 1.399 175.973 174.700 -0.211 0.000 0.956 139 T CA -0.170 61.758 62.100 -0.286 0.000 0.987 139 T CB 0.833 69.556 68.868 -0.242 0.000 0.920 139 T HN 0.437 nan 8.240 nan 0.000 0.470 140 I N 1.974 122.450 120.570 -0.157 0.000 2.252 140 I HA 0.009 4.189 4.170 0.017 0.000 0.245 140 I C 0.530 176.682 176.117 0.059 0.000 1.102 140 I CA 1.272 62.439 61.300 -0.222 0.000 1.385 140 I CB 0.098 37.824 38.000 -0.457 0.000 1.064 140 I HN 0.472 nan 8.210 nan 0.000 0.414 141 F N -0.010 119.863 119.950 -0.128 0.000 2.536 141 F HA 0.376 4.912 4.527 0.016 0.000 0.322 141 F C -0.266 175.507 175.800 -0.045 0.000 1.144 141 F CA -0.812 57.200 58.000 0.019 0.000 0.924 141 F CB 0.904 39.873 39.000 -0.052 0.000 1.181 141 F HN -0.094 nan 8.300 nan 0.000 0.438 142 H N 6.910 125.490 119.070 -0.817 0.000 2.439 142 H HA 0.231 4.797 4.556 0.017 0.000 0.230 142 H C -0.740 173.982 175.328 -1.010 0.000 1.420 142 H CA -0.328 55.157 56.048 -0.939 0.000 1.305 142 H CB 0.073 29.474 29.762 -0.602 0.000 1.667 142 H HN 0.778 nan 8.280 nan 0.000 0.515 143 W N 0.177 120.539 121.300 -1.563 0.000 1.628 143 W HA -0.246 4.424 4.660 0.017 0.000 0.245 143 W C -0.536 175.944 176.519 -0.065 0.000 0.995 143 W CA 0.876 57.751 57.345 -0.784 0.000 0.424 143 W CB -2.239 27.039 29.460 -0.303 0.000 2.004 143 W HN 0.582 nan 8.180 nan 0.000 1.271 144 D N 1.001 121.453 120.400 0.087 0.000 2.522 144 D HA 0.420 5.070 4.640 0.017 0.000 0.218 144 D C 0.261 176.901 176.300 0.567 0.000 1.149 144 D CA -0.242 54.005 54.000 0.412 0.000 0.981 144 D CB 0.151 41.151 40.800 0.333 0.000 1.041 144 D HN -0.133 nan 8.370 nan 0.000 0.518 145 V N 2.314 122.596 119.914 0.613 0.000 2.583 145 V HA 0.220 4.350 4.120 0.017 0.000 0.287 145 V C -1.958 174.096 176.094 -0.065 0.000 1.051 145 V CA -1.635 60.853 62.300 0.312 0.000 1.010 145 V CB 1.122 33.162 31.823 0.361 0.000 0.988 145 V HN 0.312 nan 8.190 nan 0.000 0.478 146 P HA 0.045 nan 4.420 nan 0.000 0.263 146 P C 0.410 177.545 177.300 -0.276 0.000 1.195 146 P CA 0.111 62.992 63.100 -0.367 0.000 0.762 146 P CB 0.548 31.885 31.700 -0.605 0.000 0.799 147 Q N 5.073 124.775 119.800 -0.162 0.000 2.234 147 Q HA -0.221 4.130 4.340 0.017 0.000 0.206 147 Q C 1.845 177.697 176.000 -0.247 0.000 0.980 147 Q CA 2.274 57.959 55.803 -0.197 0.000 0.869 147 Q CB -1.021 27.615 28.738 -0.170 0.000 0.912 147 Q HN 0.503 nan 8.270 nan 0.000 0.436 148 A N -0.074 122.610 122.820 -0.227 0.000 1.933 148 A HA -0.134 4.196 4.320 0.017 0.000 0.218 148 A C 2.007 179.397 177.584 -0.322 0.000 1.175 148 A CA 1.477 53.380 52.037 -0.223 0.000 0.628 148 A CB -0.617 18.281 19.000 -0.170 0.000 0.814 148 A HN 0.464 nan 8.150 nan 0.000 0.444 149 L N -0.906 120.058 121.223 -0.431 0.000 2.179 149 L HA -0.087 4.263 4.340 0.017 0.000 0.208 149 L C 2.505 178.949 176.870 -0.710 0.000 1.096 149 L CA 0.784 55.208 54.840 -0.693 0.000 0.779 149 L CB -0.570 41.086 42.059 -0.673 0.000 0.922 149 L HN 0.336 nan 8.230 nan 0.000 0.443 150 E N 0.669 120.616 120.200 -0.421 0.000 2.077 150 E HA -0.216 4.144 4.350 0.017 0.000 0.193 150 E C 1.976 178.411 176.600 -0.275 0.000 0.989 150 E CA 1.257 57.486 56.400 -0.285 0.000 0.800 150 E CB -0.016 29.562 29.700 -0.204 0.000 0.746 150 E HN 0.568 nan 8.360 nan 0.000 0.452 151 E N 0.587 120.619 120.200 -0.279 0.000 2.158 151 E HA -0.100 4.260 4.350 0.017 0.000 0.191 151 E C 2.087 178.572 176.600 -0.192 0.000 0.982 151 E CA 0.525 56.799 56.400 -0.210 0.000 0.823 151 E CB 0.081 29.670 29.700 -0.186 0.000 0.766 151 E HN 0.067 nan 8.360 nan 0.000 0.468 152 K N 0.438 120.670 120.400 -0.280 0.000 2.001 152 K HA -0.155 4.175 4.320 0.017 0.000 0.208 152 K C 0.884 177.423 176.600 -0.102 0.000 1.048 152 K CA 1.603 57.763 56.287 -0.213 0.000 0.932 152 K CB 0.154 32.484 32.500 -0.283 0.000 0.715 152 K HN 0.233 nan 8.250 nan 0.000 0.437 153 Y N -3.485 116.772 120.300 -0.072 0.000 2.863 153 Y HA 0.418 4.977 4.550 0.016 0.000 0.254 153 Y C 0.308 176.164 175.900 -0.073 0.000 1.124 153 Y CA -0.405 57.655 58.100 -0.067 0.000 1.203 153 Y CB 0.137 38.559 38.460 -0.062 0.000 1.269 153 Y HN 0.180 nan 8.280 nan 0.000 0.586 154 G N 0.340 109.086 108.800 -0.091 0.000 2.143 154 G HA2 0.070 4.040 3.960 0.017 0.000 0.248 154 G HA3 0.070 4.040 3.960 0.017 0.000 0.248 154 G C 1.302 176.215 174.900 0.021 0.000 0.991 154 G CA 0.561 45.641 45.100 -0.033 0.000 0.689 154 G HN 1.661 nan 8.290 nan 0.000 0.522 155 G N -0.333 108.413 108.800 -0.090 0.000 2.622 155 G HA2 -0.232 3.738 3.960 0.017 0.000 0.307 155 G HA3 -0.232 3.738 3.960 0.017 0.000 0.307 155 G C 0.787 175.766 174.900 0.130 0.000 1.226 155 G CA 0.837 45.933 45.100 -0.007 0.000 0.997 155 G HN 1.022 nan 8.290 nan 0.000 0.551 156 F N 1.251 121.378 119.950 0.295 0.000 2.722 156 F HA 0.269 4.807 4.527 0.017 0.000 0.298 156 F C 2.447 178.306 175.800 0.098 0.000 1.175 156 F CA 0.799 58.958 58.000 0.265 0.000 1.462 156 F CB -0.041 39.199 39.000 0.400 0.000 1.111 156 F HN 0.163 nan 8.300 nan 0.000 0.592 157 L N -0.655 120.627 121.223 0.098 0.000 2.592 157 L HA 0.012 4.362 4.340 0.017 0.000 0.227 157 L C 0.504 177.364 176.870 -0.016 0.000 1.127 157 L CA -0.133 54.659 54.840 -0.080 0.000 0.884 157 L CB -0.426 41.511 42.059 -0.204 0.000 1.065 157 L HN -0.092 nan 8.230 nan 0.000 0.457 158 D N 1.712 122.149 120.400 0.062 0.000 2.660 158 D HA -0.139 4.511 4.640 0.017 0.000 0.253 158 D C 1.094 177.281 176.300 -0.188 0.000 1.256 158 D CA 0.689 54.674 54.000 -0.024 0.000 0.914 158 D CB 0.666 41.392 40.800 -0.124 0.000 1.137 158 D HN 0.144 nan 8.370 nan 0.000 0.542 159 K N 1.597 121.879 120.400 -0.197 0.000 2.362 159 K HA -0.099 4.231 4.320 0.017 0.000 0.200 159 K C 1.757 178.102 176.600 -0.426 0.000 1.046 159 K CA 1.068 57.169 56.287 -0.309 0.000 0.952 159 K CB 0.050 32.456 32.500 -0.157 0.000 0.753 159 K HN 0.448 nan 8.250 nan 0.000 0.466 160 S N -0.332 115.196 115.700 -0.288 0.000 2.558 160 S HA -0.054 4.427 4.470 0.017 0.000 0.217 160 S C 0.203 174.764 174.600 -0.065 0.000 0.975 160 S CA -0.196 57.906 58.200 -0.164 0.000 0.912 160 S CB -0.248 62.889 63.200 -0.105 0.000 0.776 160 S HN 0.292 nan 8.310 nan 0.000 0.526 161 H N 0.646 119.730 119.070 0.024 0.000 2.741 161 H HA -0.135 4.431 4.556 0.017 0.000 0.305 161 H C 0.691 176.051 175.328 0.052 0.000 1.169 161 H CA 1.489 57.588 56.048 0.084 0.000 1.144 161 H CB -1.495 28.364 29.762 0.162 0.000 1.397 161 H HN 0.711 nan 8.280 nan 0.000 0.409 162 K N -1.135 119.288 120.400 0.037 0.000 2.757 162 K HA 0.135 4.465 4.320 0.017 0.000 0.201 162 K C 1.862 178.420 176.600 -0.071 0.000 1.495 162 K CA 0.471 56.767 56.287 0.014 0.000 1.090 162 K CB 0.330 32.830 32.500 0.001 0.000 1.796 162 K HN 0.011 nan 8.250 nan 0.000 0.523 163 S N 1.735 117.286 115.700 -0.248 0.000 2.365 163 S HA -0.177 4.303 4.470 0.017 0.000 0.225 163 S C 1.833 176.255 174.600 -0.296 0.000 1.039 163 S CA 1.763 59.724 58.200 -0.398 0.000 1.033 163 S CB -0.320 62.331 63.200 -0.914 0.000 0.887 163 S HN 0.394 nan 8.310 nan 0.000 0.447 164 I N 1.639 121.999 120.570 -0.349 0.000 2.394 164 I HA -0.088 4.092 4.170 0.017 0.000 0.251 164 I C 1.960 178.154 176.117 0.128 0.000 1.136 164 I CA 0.993 62.280 61.300 -0.022 0.000 1.425 164 I CB -0.340 37.590 38.000 -0.118 0.000 1.079 164 I HN 0.071 nan 8.210 nan 0.000 0.425 165 V N 0.733 120.721 119.914 0.123 0.000 2.358 165 V HA -0.259 3.871 4.120 0.017 0.000 0.246 165 V C 2.385 178.619 176.094 0.234 0.000 1.047 165 V CA 2.180 64.611 62.300 0.219 0.000 1.035 165 V CB -0.860 31.075 31.823 0.185 0.000 0.658 165 V HN 0.465 nan 8.190 nan 0.000 0.452 166 E N -0.190 120.109 120.200 0.164 0.000 2.072 166 E HA -0.188 4.173 4.350 0.017 0.000 0.190 166 E C 1.947 178.685 176.600 0.231 0.000 0.982 166 E CA 1.263 57.762 56.400 0.165 0.000 0.803 166 E CB -0.188 29.572 29.700 0.100 0.000 0.755 166 E HN 0.577 nan 8.360 nan 0.000 0.453 167 D N 0.276 120.846 120.400 0.284 0.000 2.117 167 D HA -0.160 4.491 4.640 0.017 0.000 0.198 167 D C 1.752 178.335 176.300 0.472 0.000 0.982 167 D CA 0.898 55.158 54.000 0.433 0.000 0.828 167 D CB -0.284 40.826 40.800 0.517 0.000 0.967 167 D HN 0.180 nan 8.370 nan 0.000 0.464 168 Y N 1.821 122.288 120.300 0.278 0.000 2.145 168 Y HA -0.218 4.345 4.550 0.021 0.000 0.286 168 Y C 2.334 178.176 175.900 -0.098 0.000 1.145 168 Y CA 1.817 59.874 58.100 -0.071 0.000 1.148 168 Y CB -0.502 38.003 38.460 0.074 0.000 0.981 168 Y HN -0.133 nan 8.280 nan 0.000 0.507 169 T N -0.014 114.588 114.554 0.079 0.000 2.720 169 T HA -0.277 4.083 4.350 0.017 0.000 0.268 169 T C 1.462 176.080 174.700 -0.137 0.000 1.037 169 T CA 1.868 63.954 62.100 -0.023 0.000 1.144 169 T CB -0.802 68.151 68.868 0.142 0.000 0.864 169 T HN 0.576 nan 8.240 nan 0.000 0.444 170 Y N 1.203 121.446 120.300 -0.095 0.000 2.200 170 Y HA -0.086 4.470 4.550 0.010 0.000 0.290 170 Y C 2.033 177.822 175.900 -0.186 0.000 1.137 170 Y CA 0.714 58.765 58.100 -0.081 0.000 1.163 170 Y CB -0.641 37.839 38.460 0.033 0.000 0.988 170 Y HN 0.202 nan 8.280 nan 0.000 0.518 171 F N 0.937 120.561 119.950 -0.542 0.000 2.069 171 F HA -0.218 4.317 4.527 0.013 0.000 0.298 171 F C 2.331 177.537 175.800 -0.991 0.000 1.113 171 F CA 1.727 59.240 58.000 -0.812 0.000 1.214 171 F CB -1.286 36.930 39.000 -1.307 0.000 0.978 171 F HN 0.086 nan 8.300 nan 0.000 0.474 172 A N 0.371 122.363 122.820 -1.380 0.000 1.892 172 A HA -0.296 4.035 4.320 0.017 0.000 0.218 172 A C 2.402 178.947 177.584 -1.731 0.000 1.188 172 A CA 2.160 53.160 52.037 -1.728 0.000 0.631 172 A CB -1.032 17.135 19.000 -1.387 0.000 0.822 172 A HN 0.520 nan 8.150 nan 0.000 0.447 173 K N -0.384 119.405 120.400 -1.019 0.000 2.032 173 K HA -0.134 4.197 4.320 0.017 0.000 0.209 173 K C 1.836 178.000 176.600 -0.726 0.000 1.048 173 K CA 1.793 57.674 56.287 -0.677 0.000 0.927 173 K CB -0.358 31.947 32.500 -0.326 0.000 0.712 173 K HN 0.235 nan 8.250 nan 0.000 0.441 174 V N 1.007 120.452 119.914 -0.783 0.000 2.332 174 V HA -0.377 3.754 4.120 0.017 0.000 0.248 174 V C 2.546 178.312 176.094 -0.547 0.000 1.055 174 V CA 1.959 63.910 62.300 -0.582 0.000 1.038 174 V CB -0.596 30.948 31.823 -0.465 0.000 0.651 174 V HN 0.540 nan 8.190 nan 0.000 0.450 175 C N -0.425 118.450 119.300 -0.707 0.000 2.432 175 C HA -0.130 4.340 4.460 0.017 0.000 0.277 175 C C 2.519 177.264 174.990 -0.409 0.000 1.249 175 C CA 0.655 59.394 59.018 -0.465 0.000 1.725 175 C CB -1.299 25.995 27.740 -0.744 0.000 2.028 175 C HN 0.535 nan 8.230 nan 0.000 0.477 176 F N 1.478 120.948 119.950 -0.800 0.000 2.134 176 F HA -0.095 4.441 4.527 0.015 0.000 0.299 176 F C 2.196 177.682 175.800 -0.524 0.000 1.097 176 F CA 1.252 58.735 58.000 -0.861 0.000 1.264 176 F CB -1.343 36.688 39.000 -1.616 0.000 1.001 176 F HN 0.242 nan 8.300 nan 0.000 0.479 177 D N -0.011 120.199 120.400 -0.317 0.000 2.117 177 D HA -0.148 4.503 4.640 0.017 0.000 0.197 177 D C 1.751 177.945 176.300 -0.177 0.000 0.987 177 D CA 1.362 55.284 54.000 -0.130 0.000 0.829 177 D CB -0.497 40.223 40.800 -0.134 0.000 0.961 177 D HN 0.309 nan 8.370 nan 0.000 0.460 178 N N -1.173 117.276 118.700 -0.418 0.000 2.405 178 N HA 0.035 4.785 4.740 0.017 0.000 0.175 178 N C 0.600 175.727 175.510 -0.639 0.000 1.051 178 N CA 0.414 53.071 53.050 -0.655 0.000 0.899 178 N CB 0.217 38.056 38.487 -1.080 0.000 1.000 178 N HN 0.121 nan 8.380 nan 0.000 0.451 179 F N -1.719 118.336 119.950 0.175 0.000 2.817 179 F HA 0.459 5.002 4.527 0.028 0.000 0.333 179 F C 2.055 178.057 175.800 0.337 0.000 1.085 179 F CA -0.640 57.501 58.000 0.233 0.000 1.170 179 F CB -0.405 38.747 39.000 0.253 0.000 1.066 179 F HN -0.102 nan 8.300 nan 0.000 0.564 180 G N 1.284 110.387 108.800 0.505 0.000 2.475 180 G HA2 -0.294 3.676 3.960 0.017 0.000 0.220 180 G HA3 -0.294 3.676 3.960 0.017 0.000 0.220 180 G C 1.452 176.558 174.900 0.343 0.000 1.125 180 G CA 1.511 46.930 45.100 0.531 0.000 0.755 180 G HN 0.451 nan 8.290 nan 0.000 0.565 181 D N 0.245 120.786 120.400 0.235 0.000 2.219 181 D HA -0.058 4.592 4.640 0.017 0.000 0.205 181 D C 1.860 178.242 176.300 0.136 0.000 0.970 181 D CA 0.773 54.867 54.000 0.158 0.000 0.851 181 D CB -0.107 40.762 40.800 0.116 0.000 0.943 181 D HN 0.193 nan 8.370 nan 0.000 0.488 182 K N 0.250 120.745 120.400 0.159 0.000 2.313 182 K HA 0.177 4.507 4.320 0.017 0.000 0.197 182 K C 0.516 177.133 176.600 0.028 0.000 1.061 182 K CA -0.006 56.341 56.287 0.099 0.000 0.980 182 K CB 0.958 33.530 32.500 0.119 0.000 0.888 182 K HN 0.072 nan 8.250 nan 0.000 0.502 183 V N 3.117 123.039 119.914 0.013 0.000 2.461 183 V HA 0.151 4.282 4.120 0.017 0.000 0.275 183 V C 0.829 176.805 176.094 -0.197 0.000 1.047 183 V CA -0.017 62.118 62.300 -0.275 0.000 0.955 183 V CB 1.271 32.622 31.823 -0.786 0.000 0.988 183 V HN 0.167 nan 8.190 nan 0.000 0.471 184 K N 2.772 122.999 120.400 -0.289 0.000 2.374 184 K HA 0.316 4.647 4.320 0.017 0.000 0.202 184 K C -0.050 176.367 176.600 -0.305 0.000 1.040 184 K CA -0.048 56.141 56.287 -0.162 0.000 1.085 184 K CB 0.465 32.897 32.500 -0.113 0.000 0.873 184 K HN 0.534 nan 8.250 nan 0.000 0.539 185 N N 0.486 118.804 118.700 -0.637 0.000 2.549 185 N HA 0.172 4.922 4.740 0.017 0.000 0.281 185 N C -1.656 173.397 175.510 -0.761 0.000 1.084 185 N CA -0.339 52.272 53.050 -0.733 0.000 0.862 185 N CB 1.058 38.707 38.487 -1.396 0.000 1.333 185 N HN 0.007 nan 8.380 nan 0.000 0.523 186 W N 2.139 123.206 121.300 -0.387 0.000 2.606 186 W HA 0.605 5.273 4.660 0.014 0.000 0.332 186 W C -0.128 176.224 176.519 -0.278 0.000 1.052 186 W CA -0.627 56.509 57.345 -0.348 0.000 1.223 186 W CB 1.567 30.799 29.460 -0.380 0.000 1.383 186 W HN 0.138 nan 8.180 nan 0.000 0.524 187 L N 3.016 124.242 121.223 0.004 0.000 2.406 187 L HA 0.232 4.582 4.340 0.017 0.000 0.270 187 L C 1.331 178.183 176.870 -0.030 0.000 0.982 187 L CA -0.453 54.356 54.840 -0.052 0.000 0.843 187 L CB 1.843 43.805 42.059 -0.163 0.000 1.225 187 L HN 0.708 nan 8.230 nan 0.000 0.412 188 T N 0.053 114.640 114.554 0.054 0.000 2.674 188 T HA -0.029 4.331 4.350 0.017 0.000 0.265 188 T C 0.474 175.008 174.700 -0.277 0.000 1.039 188 T CA 1.226 63.342 62.100 0.026 0.000 1.150 188 T CB -0.077 69.017 68.868 0.376 0.000 0.864 188 T HN 0.137 nan 8.240 nan 0.000 0.427 189 F N 0.862 120.794 119.950 -0.030 0.000 2.603 189 F HA 0.670 5.209 4.527 0.019 0.000 0.317 189 F C -0.231 175.406 175.800 -0.271 0.000 1.066 189 F CA -1.559 56.376 58.000 -0.108 0.000 0.941 189 F CB 1.937 40.814 39.000 -0.205 0.000 1.291 189 F HN 0.042 nan 8.300 nan 0.000 0.472 190 N N 0.560 119.171 118.700 -0.148 0.000 2.371 190 N HA 0.314 5.064 4.740 0.017 0.000 0.291 190 N C -1.772 173.570 175.510 -0.280 0.000 1.053 190 N CA -0.401 52.424 53.050 -0.375 0.000 0.870 190 N CB 0.956 39.037 38.487 -0.677 0.000 1.503 190 N HN 0.551 nan 8.380 nan 0.000 0.485 191 D N 2.666 122.947 120.400 -0.199 0.000 2.737 191 D HA -0.134 4.516 4.640 0.017 0.000 0.238 191 D C -1.707 174.543 176.300 -0.084 0.000 1.157 191 D CA 0.260 54.232 54.000 -0.047 0.000 0.694 191 D CB -0.384 40.528 40.800 0.187 0.000 1.021 191 D HN 0.571 nan 8.370 nan 0.000 0.420 192 P HA -0.213 nan 4.420 nan 0.000 0.218 192 P C 1.565 178.370 177.300 -0.824 0.000 1.149 192 P CA 1.035 63.669 63.100 -0.776 0.000 0.817 192 P CB 0.368 31.107 31.700 -1.602 0.000 0.785 193 Q N 0.219 119.614 119.800 -0.675 0.000 2.046 193 Q HA -0.099 4.251 4.340 0.017 0.000 0.200 193 Q C 2.004 177.804 176.000 -0.334 0.000 0.975 193 Q CA 2.088 57.687 55.803 -0.341 0.000 0.836 193 Q CB -1.096 27.636 28.738 -0.010 0.000 0.896 193 Q HN 0.154 nan 8.270 nan 0.000 0.428 194 T N 1.195 115.507 114.554 -0.404 0.000 2.746 194 T HA -0.137 4.223 4.350 0.017 0.000 0.267 194 T C 1.477 175.734 174.700 -0.737 0.000 1.039 194 T CA 1.317 62.964 62.100 -0.755 0.000 1.142 194 T CB -0.523 67.923 68.868 -0.702 0.000 0.866 194 T HN 0.324 nan 8.240 nan 0.000 0.444 195 F N 2.743 122.238 119.950 -0.758 0.000 2.046 195 F HA -0.222 4.316 4.527 0.018 0.000 0.297 195 F C 2.669 178.245 175.800 -0.373 0.000 1.123 195 F CA 2.080 59.627 58.000 -0.755 0.000 1.199 195 F CB -1.056 37.536 39.000 -0.679 0.000 0.972 195 F HN 0.251 nan 8.300 nan 0.000 0.474 196 T N -2.393 111.976 114.554 -0.309 0.000 2.708 196 T HA -0.160 4.201 4.350 0.017 0.000 0.266 196 T C 2.181 176.815 174.700 -0.110 0.000 1.037 196 T CA 1.613 63.622 62.100 -0.152 0.000 1.146 196 T CB -1.083 67.808 68.868 0.038 0.000 0.865 196 T HN 0.274 nan 8.240 nan 0.000 0.435 197 S N 1.137 116.781 115.700 -0.094 0.000 2.368 197 S HA 0.050 4.531 4.470 0.017 0.000 0.225 197 S C 1.619 176.222 174.600 0.005 0.000 1.030 197 S CA 1.038 59.243 58.200 0.008 0.000 0.999 197 S CB -0.508 62.734 63.200 0.071 0.000 0.844 197 S HN 0.437 nan 8.310 nan 0.000 0.459 198 F N 1.708 121.339 119.950 -0.532 0.000 2.335 198 F HA 0.159 4.696 4.527 0.017 0.000 0.296 198 F C 2.594 178.013 175.800 -0.636 0.000 1.091 198 F CA -0.007 57.561 58.000 -0.720 0.000 1.399 198 F CB -1.043 37.110 39.000 -1.411 0.000 1.067 198 F HN 0.098 nan 8.300 nan 0.000 0.520 199 S N -1.541 113.829 115.700 -0.551 0.000 2.425 199 S HA -0.083 4.397 4.470 0.017 0.000 0.225 199 S C 1.058 175.007 174.600 -1.084 0.000 1.024 199 S CA 0.847 58.477 58.200 -0.950 0.000 0.951 199 S CB -0.192 62.060 63.200 -1.580 0.000 0.796 199 S HN 0.386 nan 8.310 nan 0.000 0.498 200 Y N -0.125 120.018 120.300 -0.262 0.000 2.499 200 Y HA 0.433 4.993 4.550 0.017 0.000 0.253 200 Y C 1.945 177.756 175.900 -0.148 0.000 1.105 200 Y CA -0.414 57.577 58.100 -0.182 0.000 1.240 200 Y CB -0.360 38.010 38.460 -0.149 0.000 1.289 200 Y HN 0.214 nan 8.280 nan 0.000 0.534 201 G N 0.128 108.888 108.800 -0.068 0.000 2.688 201 G HA2 -0.079 3.892 3.960 0.017 0.000 0.214 201 G HA3 -0.079 3.892 3.960 0.017 0.000 0.214 201 G C 1.603 176.417 174.900 -0.144 0.000 1.211 201 G CA 1.048 46.099 45.100 -0.083 0.000 0.853 201 G HN 0.296 nan 8.290 nan 0.000 0.591 202 T N -2.199 112.220 114.554 -0.224 0.000 3.067 202 T HA 0.337 4.698 4.350 0.017 0.000 0.257 202 T C 1.935 176.450 174.700 -0.307 0.000 1.105 202 T CA 1.146 63.062 62.100 -0.307 0.000 1.104 202 T CB 0.061 68.631 68.868 -0.497 0.000 0.925 202 T HN 1.511 nan 8.240 nan 0.000 0.498 203 G N 1.273 109.889 108.800 -0.306 0.000 2.168 203 G HA2 -0.310 3.661 3.960 0.017 0.000 0.257 203 G HA3 -0.310 3.661 3.960 0.017 0.000 0.257 203 G C 0.889 175.627 174.900 -0.270 0.000 0.997 203 G CA 0.654 45.586 45.100 -0.280 0.000 0.708 203 G HN 1.351 nan 8.290 nan 0.000 0.520 204 V N -3.960 115.737 119.914 -0.361 0.000 3.461 204 V HA 0.556 4.686 4.120 0.017 0.000 0.267 204 V C 1.042 177.252 176.094 0.194 0.000 1.186 204 V CA 0.382 62.532 62.300 -0.249 0.000 1.154 204 V CB -0.516 30.846 31.823 -0.768 0.000 0.802 204 V HN 0.196 nan 8.190 nan 0.000 0.474 205 F N 1.159 120.936 119.950 -0.288 0.000 2.523 205 F HA 0.860 5.398 4.527 0.018 0.000 0.329 205 F C 0.811 175.870 175.800 -1.235 0.000 1.061 205 F CA -1.714 56.056 58.000 -0.383 0.000 0.967 205 F CB 1.423 40.296 39.000 -0.211 0.000 1.218 205 F HN 0.108 nan 8.300 nan 0.000 0.480 206 A N 3.621 125.390 122.820 -1.751 0.000 2.531 206 A HA 0.275 4.605 4.320 0.017 0.000 0.236 206 A C -1.724 175.279 177.584 -0.969 0.000 1.062 206 A CA -0.686 50.261 52.037 -1.817 0.000 0.760 206 A CB -0.511 17.414 19.000 -1.793 0.000 0.995 206 A HN 0.523 nan 8.150 nan 0.000 0.501 207 P HA 0.114 nan 4.420 nan 0.000 0.249 207 P C 0.657 177.722 177.300 -0.392 0.000 1.229 207 P CA 1.000 63.812 63.100 -0.479 0.000 0.788 207 P CB 0.101 31.673 31.700 -0.213 0.000 1.072 208 G N 0.726 109.176 108.800 -0.583 0.000 2.370 208 G HA2 -0.210 3.760 3.960 0.017 0.000 0.268 208 G HA3 -0.210 3.760 3.960 0.017 0.000 0.268 208 G C -0.298 174.588 174.900 -0.023 0.000 1.122 208 G CA -0.598 44.349 45.100 -0.255 0.000 0.963 208 G HN 0.341 nan 8.290 nan 0.000 0.500 209 R N -0.783 119.660 120.500 -0.095 0.000 2.604 209 R HA 0.849 5.199 4.340 0.017 0.000 0.287 209 R C 0.557 176.847 176.300 -0.016 0.000 0.970 209 R CA 0.076 56.195 56.100 0.032 0.000 0.946 209 R CB 1.672 32.048 30.300 0.127 0.000 1.127 209 R HN 0.962 nan 8.270 nan 0.000 0.473 210 c N -1.663 116.938 118.600 0.001 0.000 3.275 210 c HA 0.473 5.054 4.570 0.017 0.000 0.340 210 c C -0.151 173.926 174.090 -0.021 0.000 1.366 210 c CA -1.165 55.144 56.329 -0.034 0.000 1.227 210 c CB 1.224 43.684 42.510 -0.083 0.000 1.512 210 c HN 0.748 nan 8.230 nan 0.000 0.461 211 S N 2.412 118.090 115.700 -0.037 0.000 2.568 211 S HA 0.395 4.875 4.470 0.017 0.000 0.282 211 S C -2.391 172.187 174.600 -0.036 0.000 1.338 211 S CA 0.118 58.297 58.200 -0.034 0.000 1.045 211 S CB 0.010 63.182 63.200 -0.047 0.000 0.873 211 S HN 0.734 nan 8.310 nan 0.000 0.516 212 P HA 0.175 nan 4.420 nan 0.000 0.267 212 P C 1.003 178.278 177.300 -0.042 0.000 1.200 212 P CA 0.976 64.058 63.100 -0.029 0.000 0.772 212 P CB 0.258 31.945 31.700 -0.022 0.000 0.855 213 G N 1.035 109.808 108.800 -0.045 0.000 2.241 213 G HA2 -0.214 3.756 3.960 0.017 0.000 0.244 213 G HA3 -0.214 3.756 3.960 0.017 0.000 0.244 213 G C -0.033 174.830 174.900 -0.063 0.000 0.998 213 G CA -0.317 44.752 45.100 -0.051 0.000 0.621 213 G HN 0.437 nan 8.290 nan 0.000 0.519 214 L N 0.821 122.003 121.223 -0.068 0.000 2.399 214 L HA 0.534 4.884 4.340 0.017 0.000 0.265 214 L C -0.029 176.788 176.870 -0.089 0.000 1.089 214 L CA -0.737 54.053 54.840 -0.084 0.000 0.802 214 L CB 1.102 43.105 42.059 -0.093 0.000 1.180 214 L HN 0.117 nan 8.230 nan 0.000 0.454 215 D N 1.700 122.038 120.400 -0.103 0.000 2.441 215 D HA 0.364 5.014 4.640 0.017 0.000 0.221 215 D C -0.833 175.393 176.300 -0.122 0.000 1.156 215 D CA -0.176 53.761 54.000 -0.106 0.000 0.896 215 D CB 0.313 41.052 40.800 -0.101 0.000 1.028 215 D HN 0.609 nan 8.370 nan 0.000 0.509 216 c N 1.292 119.820 118.600 -0.119 0.000 3.311 216 c HA 0.808 5.388 4.570 0.017 0.000 0.325 216 c C 1.785 175.774 174.090 -0.168 0.000 1.352 216 c CA -0.208 56.049 56.329 -0.121 0.000 1.308 216 c CB 0.938 43.381 42.510 -0.112 0.000 1.619 216 c HN 0.446 nan 8.230 nan 0.000 0.469 217 A N 0.153 122.840 122.820 -0.222 0.000 1.948 217 A HA 0.002 4.332 4.320 0.017 0.000 0.220 217 A C 0.550 177.665 177.584 -0.782 0.000 1.177 217 A CA 1.708 53.397 52.037 -0.579 0.000 0.636 217 A CB -0.692 17.791 19.000 -0.861 0.000 0.815 217 A HN 1.065 nan 8.150 nan 0.000 0.449 218 Y N -0.891 119.337 120.300 -0.120 0.000 2.787 218 Y HA 0.324 4.884 4.550 0.018 0.000 0.352 218 Y C -2.279 173.589 175.900 -0.054 0.000 1.027 218 Y CA -2.346 55.715 58.100 -0.065 0.000 1.219 218 Y CB 1.171 39.608 38.460 -0.038 0.000 1.110 218 Y HN 0.170 nan 8.280 nan 0.000 0.614 219 P HA 0.033 nan 4.420 nan 0.000 0.237 219 P C 0.509 177.820 177.300 0.019 0.000 1.723 219 P CA 0.233 63.331 63.100 -0.004 0.000 0.882 219 P CB -0.318 31.356 31.700 -0.042 0.000 1.810 220 T N -4.906 109.683 114.554 0.058 0.000 3.145 220 T HA 0.364 4.725 4.350 0.017 0.000 0.281 220 T C 1.005 175.727 174.700 0.036 0.000 1.003 220 T CA -0.189 61.940 62.100 0.048 0.000 0.901 220 T CB 0.377 69.289 68.868 0.073 0.000 1.112 220 T HN 0.060 nan 8.240 nan 0.000 0.535 221 G N 1.257 110.079 108.800 0.037 0.000 2.829 221 G HA2 0.500 4.470 3.960 0.017 0.000 0.173 221 G HA3 0.500 4.470 3.960 0.017 0.000 0.173 221 G C -0.650 174.254 174.900 0.007 0.000 1.476 221 G CA -0.631 44.484 45.100 0.026 0.000 1.072 221 G HN 0.383 nan 8.290 nan 0.000 0.577 222 N N -1.126 117.577 118.700 0.004 0.000 2.747 222 N HA 0.120 4.870 4.740 0.017 0.000 0.262 222 N C 0.469 175.974 175.510 -0.009 0.000 1.261 222 N CA -0.343 52.703 53.050 -0.008 0.000 0.809 222 N CB 1.417 39.899 38.487 -0.008 0.000 1.450 222 N HN 0.112 nan 8.380 nan 0.000 0.560 223 S N 1.776 117.461 115.700 -0.025 0.000 2.500 223 S HA -0.053 4.427 4.470 0.017 0.000 0.239 223 S C 1.442 176.008 174.600 -0.058 0.000 0.989 223 S CA 0.456 58.630 58.200 -0.044 0.000 0.951 223 S CB 0.215 63.374 63.200 -0.068 0.000 0.759 223 S HN 0.471 nan 8.310 nan 0.000 0.523 224 L N -0.123 121.084 121.223 -0.027 0.000 2.590 224 L HA 0.303 4.653 4.340 0.017 0.000 0.227 224 L C 1.445 178.375 176.870 0.100 0.000 1.099 224 L CA 0.669 55.517 54.840 0.014 0.000 0.872 224 L CB 0.295 42.358 42.059 0.007 0.000 1.088 224 L HN 0.134 nan 8.230 nan 0.000 0.479 225 V N -2.411 117.539 119.914 0.060 0.000 3.058 225 V HA 0.067 4.197 4.120 0.017 0.000 0.233 225 V C 1.947 178.085 176.094 0.074 0.000 1.255 225 V CA 0.215 62.576 62.300 0.102 0.000 1.267 225 V CB 0.220 32.066 31.823 0.039 0.000 1.049 225 V HN 0.181 nan 8.190 nan 0.000 0.486 226 E N 0.911 121.115 120.200 0.007 0.000 2.118 226 E HA -0.198 4.162 4.350 0.017 0.000 0.195 226 E C -0.646 175.936 176.600 -0.030 0.000 0.992 226 E CA 1.831 58.196 56.400 -0.058 0.000 0.804 226 E CB -0.966 28.673 29.700 -0.102 0.000 0.741 226 E HN 0.520 nan 8.360 nan 0.000 0.458 227 P HA -0.157 nan 4.420 nan 0.000 0.218 227 P C 0.711 178.140 177.300 0.215 0.000 1.149 227 P CA 1.169 64.330 63.100 0.103 0.000 0.817 227 P CB -0.045 31.640 31.700 -0.024 0.000 0.785 228 Y N -0.861 119.579 120.300 0.234 0.000 2.263 228 Y HA -0.097 4.463 4.550 0.017 0.000 0.292 228 Y C 2.480 178.510 175.900 0.218 0.000 1.130 228 Y CA 1.265 59.493 58.100 0.213 0.000 1.179 228 Y CB -1.689 36.708 38.460 -0.104 0.000 0.998 228 Y HN -0.078 nan 8.280 nan 0.000 0.532 229 T N -0.012 114.711 114.554 0.282 0.000 2.708 229 T HA -0.222 4.138 4.350 0.017 0.000 0.266 229 T C 2.264 177.161 174.700 0.328 0.000 1.037 229 T CA 1.497 63.758 62.100 0.268 0.000 1.146 229 T CB -0.652 68.286 68.868 0.117 0.000 0.865 229 T HN 0.415 nan 8.240 nan 0.000 0.435 230 A N 1.358 124.313 122.820 0.224 0.000 1.902 230 A HA 0.098 4.429 4.320 0.017 0.000 0.217 230 A C 2.635 180.446 177.584 0.378 0.000 1.181 230 A CA 1.909 54.122 52.037 0.292 0.000 0.623 230 A CB -1.374 17.742 19.000 0.193 0.000 0.818 230 A HN 0.517 nan 8.150 nan 0.000 0.443 231 G N -1.572 107.485 108.800 0.429 0.000 2.422 231 G HA2 -0.274 3.696 3.960 0.017 0.000 0.218 231 G HA3 -0.274 3.696 3.960 0.017 0.000 0.218 231 G C 1.496 176.702 174.900 0.510 0.000 1.146 231 G CA 1.407 46.813 45.100 0.509 0.000 0.769 231 G HN 0.713 nan 8.290 nan 0.000 0.547 232 H N 0.967 120.281 119.070 0.406 0.000 2.321 232 H HA -0.011 4.556 4.556 0.017 0.000 0.300 232 H C 2.562 178.083 175.328 0.322 0.000 1.087 232 H CA 1.792 58.037 56.048 0.329 0.000 1.319 232 H CB 0.020 29.851 29.762 0.115 0.000 1.379 232 H HN 0.196 nan 8.280 nan 0.000 0.501 233 N N 0.117 119.088 118.700 0.452 0.000 2.223 233 N HA -0.117 4.633 4.740 0.017 0.000 0.185 233 N C 2.051 177.768 175.510 0.347 0.000 1.016 233 N CA 1.192 54.503 53.050 0.436 0.000 0.863 233 N CB -0.110 38.699 38.487 0.537 0.000 0.983 233 N HN 0.445 nan 8.380 nan 0.000 0.429 234 I N 0.853 121.529 120.570 0.176 0.000 2.202 234 I HA -0.227 3.954 4.170 0.017 0.000 0.242 234 I C 2.062 177.990 176.117 -0.315 0.000 1.091 234 I CA 0.811 61.875 61.300 -0.394 0.000 1.368 234 I CB -0.166 37.378 38.000 -0.760 0.000 1.058 234 I HN 0.057 nan 8.210 nan 0.000 0.410 235 L N 0.153 121.381 121.223 0.008 0.000 2.046 235 L HA -0.231 4.119 4.340 0.017 0.000 0.208 235 L C 2.517 179.455 176.870 0.113 0.000 1.077 235 L CA 1.329 56.224 54.840 0.091 0.000 0.747 235 L CB -0.465 41.709 42.059 0.192 0.000 0.896 235 L HN 0.263 nan 8.230 nan 0.000 0.432 236 L N -0.659 120.639 121.223 0.126 0.000 2.046 236 L HA -0.188 4.162 4.340 0.017 0.000 0.208 236 L C 2.894 179.871 176.870 0.178 0.000 1.077 236 L CA 1.115 56.039 54.840 0.140 0.000 0.747 236 L CB -0.806 41.348 42.059 0.158 0.000 0.896 236 L HN 0.241 nan 8.230 nan 0.000 0.432 237 A N -0.187 122.760 122.820 0.211 0.000 1.883 237 A HA -0.314 4.017 4.320 0.017 0.000 0.217 237 A C 2.138 179.921 177.584 0.331 0.000 1.186 237 A CA 2.116 54.326 52.037 0.289 0.000 0.624 237 A CB -0.916 18.241 19.000 0.261 0.000 0.822 237 A HN 0.570 nan 8.150 nan 0.000 0.444 238 H N -0.016 119.181 119.070 0.212 0.000 2.319 238 H HA 0.003 4.569 4.556 0.018 0.000 0.299 238 H C 2.119 177.573 175.328 0.210 0.000 1.092 238 H CA 2.232 58.454 56.048 0.290 0.000 1.302 238 H CB -0.346 29.513 29.762 0.162 0.000 1.373 238 H HN 0.371 nan 8.280 nan 0.000 0.497 239 A N 0.221 123.073 122.820 0.052 0.000 1.902 239 A HA -0.196 4.134 4.320 0.017 0.000 0.217 239 A C 2.350 179.933 177.584 -0.001 0.000 1.181 239 A CA 1.931 53.952 52.037 -0.026 0.000 0.623 239 A CB -0.593 18.421 19.000 0.024 0.000 0.818 239 A HN 0.574 nan 8.150 nan 0.000 0.443 240 E N -0.105 120.147 120.200 0.087 0.000 2.106 240 E HA 0.010 4.370 4.350 0.017 0.000 0.192 240 E C 2.055 178.734 176.600 0.132 0.000 0.984 240 E CA 1.343 57.814 56.400 0.118 0.000 0.806 240 E CB -0.381 29.418 29.700 0.165 0.000 0.750 240 E HN 0.488 nan 8.360 nan 0.000 0.458 241 A N -0.188 122.731 122.820 0.166 0.000 1.898 241 A HA -0.096 4.234 4.320 0.017 0.000 0.216 241 A C 2.413 180.092 177.584 0.157 0.000 1.181 241 A CA 1.416 53.562 52.037 0.182 0.000 0.620 241 A CB -0.579 18.564 19.000 0.237 0.000 0.819 241 A HN 0.184 nan 8.150 nan 0.000 0.442 242 V N 0.444 120.355 119.914 -0.006 0.000 2.427 242 V HA -0.235 3.895 4.120 0.017 0.000 0.248 242 V C 2.266 178.380 176.094 0.033 0.000 1.051 242 V CA 2.383 64.664 62.300 -0.033 0.000 1.048 242 V CB -0.767 30.932 31.823 -0.206 0.000 0.666 242 V HN 0.709 nan 8.190 nan 0.000 0.456 243 D N -0.071 120.342 120.400 0.022 0.000 2.117 243 D HA -0.186 4.464 4.640 0.017 0.000 0.197 243 D C 1.963 178.286 176.300 0.039 0.000 0.987 243 D CA 1.211 55.222 54.000 0.018 0.000 0.829 243 D CB -0.080 40.734 40.800 0.024 0.000 0.961 243 D HN 0.313 nan 8.370 nan 0.000 0.460 244 L N -0.485 120.814 121.223 0.127 0.000 2.056 244 L HA -0.102 4.249 4.340 0.017 0.000 0.207 244 L C 1.999 178.996 176.870 0.211 0.000 1.078 244 L CA 1.570 56.547 54.840 0.228 0.000 0.749 244 L CB -1.021 41.234 42.059 0.326 0.000 0.901 244 L HN 0.157 nan 8.230 nan 0.000 0.433 245 Y N 0.703 120.983 120.300 -0.034 0.000 2.114 245 Y HA -0.244 4.316 4.550 0.016 0.000 0.284 245 Y C 2.366 178.147 175.900 -0.198 0.000 1.143 245 Y CA 2.303 60.217 58.100 -0.310 0.000 1.135 245 Y CB -0.528 37.561 38.460 -0.618 0.000 0.980 245 Y HN 0.402 nan 8.280 nan 0.000 0.499 246 N N -0.336 118.292 118.700 -0.119 0.000 2.166 246 N HA -0.182 4.568 4.740 0.017 0.000 0.186 246 N C 1.641 176.980 175.510 -0.286 0.000 1.019 246 N CA 1.410 54.348 53.050 -0.186 0.000 0.856 246 N CB -0.126 38.310 38.487 -0.085 0.000 0.993 246 N HN 0.354 nan 8.380 nan 0.000 0.426 247 K N -0.422 119.786 120.400 -0.319 0.000 2.155 247 K HA -0.020 4.310 4.320 0.017 0.000 0.203 247 K C 0.867 176.971 176.600 -0.825 0.000 1.052 247 K CA 0.879 56.837 56.287 -0.548 0.000 0.948 247 K CB 0.170 32.294 32.500 -0.627 0.000 0.728 247 K HN 0.403 nan 8.250 nan 0.000 0.448 248 H N -2.641 116.188 119.070 -0.402 0.000 3.440 248 H HA 0.132 4.701 4.556 0.021 0.000 0.259 248 H C 0.449 175.169 175.328 -1.014 0.000 1.120 248 H CA 0.305 55.935 56.048 -0.698 0.000 1.191 248 H CB 0.760 29.995 29.762 -0.879 0.000 1.537 248 H HN 0.162 nan 8.280 nan 0.000 0.547 249 Y N 0.503 120.518 120.300 -0.476 0.000 2.441 249 Y HA 0.209 4.767 4.550 0.012 0.000 0.266 249 Y C 1.096 176.476 175.900 -0.867 0.000 1.093 249 Y CA -0.413 57.301 58.100 -0.644 0.000 1.246 249 Y CB 0.939 38.918 38.460 -0.802 0.000 1.262 249 Y HN -0.206 nan 8.280 nan 0.000 0.518 250 K N 2.452 122.261 120.400 -0.985 0.000 2.448 250 K HA 0.189 4.520 4.320 0.017 0.000 0.278 250 K C -0.243 176.194 176.600 -0.272 0.000 1.009 250 K CA 0.152 56.028 56.287 -0.684 0.000 0.995 250 K CB 0.540 32.780 32.500 -0.434 0.000 0.917 250 K HN 0.157 nan 8.250 nan 0.000 0.481 251 R N 2.288 122.721 120.500 -0.113 0.000 2.892 251 R HA 0.063 4.414 4.340 0.017 0.000 0.265 251 R C 0.289 176.582 176.300 -0.012 0.000 1.025 251 R CA -0.779 55.290 56.100 -0.051 0.000 0.982 251 R CB 0.977 31.270 30.300 -0.012 0.000 1.185 251 R HN 0.768 nan 8.270 nan 0.000 0.484 252 D N 0.712 121.107 120.400 -0.009 0.000 2.158 252 D HA -0.196 4.454 4.640 0.017 0.000 0.197 252 D C 0.849 177.166 176.300 0.027 0.000 0.995 252 D CA 1.693 55.697 54.000 0.006 0.000 0.846 252 D CB 0.174 40.976 40.800 0.004 0.000 0.941 252 D HN 0.573 nan 8.370 nan 0.000 0.456 253 D N -0.864 119.555 120.400 0.030 0.000 2.325 253 D HA -0.005 4.645 4.640 0.017 0.000 0.225 253 D C 0.047 176.374 176.300 0.045 0.000 1.096 253 D CA -0.029 53.994 54.000 0.038 0.000 0.844 253 D CB -0.694 40.124 40.800 0.031 0.000 0.925 253 D HN 0.195 nan 8.370 nan 0.000 0.513 254 T N -2.420 112.178 114.554 0.073 0.000 2.918 254 T HA 0.752 5.112 4.350 0.017 0.000 0.286 254 T C -0.106 174.687 174.700 0.155 0.000 1.026 254 T CA -0.986 61.187 62.100 0.122 0.000 1.031 254 T CB 2.387 71.401 68.868 0.242 0.000 1.046 254 T HN -0.002 nan 8.240 nan 0.000 0.479 255 R N 1.044 121.612 120.500 0.113 0.000 2.771 255 R HA 0.788 5.139 4.340 0.017 0.000 0.274 255 R C -1.233 175.081 176.300 0.024 0.000 0.987 255 R CA -0.919 55.238 56.100 0.095 0.000 0.908 255 R CB 2.460 32.798 30.300 0.063 0.000 1.213 255 R HN 0.771 nan 8.270 nan 0.000 0.468 256 I N 0.215 120.801 120.570 0.026 0.000 2.865 256 I HA 0.780 4.960 4.170 0.017 0.000 0.302 256 I C -0.669 175.511 176.117 0.105 0.000 1.140 256 I CA -0.249 61.023 61.300 -0.046 0.000 1.021 256 I CB 2.324 40.133 38.000 -0.318 0.000 1.233 256 I HN 0.798 nan 8.210 nan 0.000 0.427 257 G N 5.651 114.528 108.800 0.128 0.000 2.450 257 G HA2 0.518 4.489 3.960 0.017 0.000 0.273 257 G HA3 0.518 4.489 3.960 0.017 0.000 0.273 257 G C -1.925 173.035 174.900 0.102 0.000 1.221 257 G CA -0.284 44.942 45.100 0.209 0.000 0.900 257 G HN 0.943 nan 8.290 nan 0.000 0.483 258 L N -3.233 117.917 121.223 -0.121 0.000 2.568 258 L HA 0.971 5.322 4.340 0.017 0.000 0.257 258 L C -0.672 175.829 176.870 -0.614 0.000 1.024 258 L CA -1.255 53.395 54.840 -0.316 0.000 0.854 258 L CB 1.767 43.594 42.059 -0.387 0.000 1.460 258 L HN 1.339 nan 8.230 nan 0.000 0.409 259 A N 1.142 123.609 122.820 -0.589 0.000 2.330 259 A HA 0.869 5.199 4.320 0.017 0.000 0.327 259 A C -1.346 175.870 177.584 -0.614 0.000 1.155 259 A CA -0.354 51.349 52.037 -0.556 0.000 0.803 259 A CB 0.781 19.596 19.000 -0.308 0.000 1.208 259 A HN 0.523 nan 8.150 nan 0.000 0.477 260 F N 0.814 120.724 119.950 -0.066 0.000 2.443 260 F HA 0.416 4.954 4.527 0.018 0.000 0.335 260 F C 0.291 176.094 175.800 0.005 0.000 1.104 260 F CA -0.954 57.013 58.000 -0.055 0.000 1.013 260 F CB 1.602 40.598 39.000 -0.005 0.000 1.136 260 F HN 0.708 nan 8.300 nan 0.000 0.470 261 D N 0.818 121.320 120.400 0.171 0.000 2.304 261 D HA 0.470 5.120 4.640 0.017 0.000 0.250 261 D C -0.873 175.556 176.300 0.215 0.000 1.107 261 D CA -0.584 53.507 54.000 0.151 0.000 0.885 261 D CB 2.041 42.865 40.800 0.039 0.000 1.192 261 D HN 0.490 nan 8.370 nan 0.000 0.436 262 V N 2.743 122.823 119.914 0.277 0.000 2.891 262 V HA 0.404 4.534 4.120 0.017 0.000 0.304 262 V C -1.665 174.631 176.094 0.337 0.000 1.171 262 V CA -0.793 61.692 62.300 0.309 0.000 0.943 262 V CB 1.808 33.868 31.823 0.394 0.000 1.037 262 V HN 0.734 nan 8.190 nan 0.000 0.427 263 M N 5.055 124.788 119.600 0.222 0.000 2.268 263 M HA 0.573 5.063 4.480 0.017 0.000 0.344 263 M C 0.753 177.109 176.300 0.094 0.000 1.106 263 M CA -0.232 55.171 55.300 0.172 0.000 1.010 263 M CB 1.760 34.415 32.600 0.093 0.000 1.649 263 M HN 0.911 nan 8.290 nan 0.000 0.443 264 G N 2.981 111.969 108.800 0.315 0.000 2.554 264 G HA2 0.317 4.287 3.960 0.017 0.000 0.238 264 G HA3 0.317 4.287 3.960 0.017 0.000 0.238 264 G C -0.394 174.284 174.900 -0.371 0.000 1.259 264 G CA -0.547 44.610 45.100 0.095 0.000 0.843 264 G HN 0.578 nan 8.290 nan 0.000 0.582 265 R N 0.353 120.343 120.500 -0.851 0.000 2.534 265 R HA 0.527 4.877 4.340 0.017 0.000 0.301 265 R C -1.161 175.075 176.300 -0.106 0.000 0.961 265 R CA -0.736 54.991 56.100 -0.622 0.000 0.871 265 R CB 1.890 31.510 30.300 -1.132 0.000 1.170 265 R HN 0.291 nan 8.270 nan 0.000 0.446 266 V N 4.080 123.967 119.914 -0.046 0.000 2.656 266 V HA 0.369 4.499 4.120 0.017 0.000 0.307 266 V C -2.304 173.935 176.094 0.240 0.000 1.051 266 V CA -2.381 59.995 62.300 0.125 0.000 0.893 266 V CB 2.527 34.345 31.823 -0.009 0.000 0.999 266 V HN 0.534 nan 8.190 nan 0.000 0.426 267 P HA 0.010 nan 4.420 nan 0.000 0.264 267 P C 0.048 177.535 177.300 0.312 0.000 1.193 267 P CA 0.346 63.599 63.100 0.255 0.000 0.763 267 P CB 0.332 32.154 31.700 0.203 0.000 0.810 268 Y N 4.558 124.948 120.300 0.150 0.000 2.097 268 Y HA -0.091 4.469 4.550 0.017 0.000 0.282 268 Y C 1.381 177.231 175.900 -0.084 0.000 1.152 268 Y CA 2.410 60.527 58.100 0.029 0.000 1.136 268 Y CB -0.451 38.004 38.460 -0.009 0.000 0.975 268 Y HN 0.432 nan 8.280 nan 0.000 0.498 269 G N -2.305 106.545 108.800 0.083 0.000 3.211 269 G HA2 0.307 4.277 3.960 0.017 0.000 0.262 269 G HA3 0.307 4.277 3.960 0.017 0.000 0.262 269 G C 0.324 175.239 174.900 0.025 0.000 1.352 269 G CA 0.041 45.126 45.100 -0.024 0.000 1.004 269 G HN 0.169 nan 8.290 nan 0.000 0.559 270 T N -2.431 112.131 114.554 0.014 0.000 3.081 270 T HA 0.159 4.519 4.350 0.017 0.000 0.255 270 T C 1.434 176.165 174.700 0.051 0.000 1.113 270 T CA 0.851 62.974 62.100 0.038 0.000 1.082 270 T CB -0.084 68.801 68.868 0.027 0.000 0.939 270 T HN 0.573 nan 8.240 nan 0.000 0.506 271 S N 1.318 117.025 115.700 0.013 0.000 2.560 271 S HA 0.174 4.654 4.470 0.017 0.000 0.284 271 S C 1.008 175.591 174.600 -0.027 0.000 1.327 271 S CA -0.688 57.475 58.200 -0.061 0.000 1.055 271 S CB -0.146 62.955 63.200 -0.164 0.000 0.868 271 S HN 0.463 nan 8.310 nan 0.000 0.506 272 F N 4.070 124.048 119.950 0.046 0.000 2.333 272 F HA 0.050 4.588 4.527 0.017 0.000 0.300 272 F C 1.374 177.206 175.800 0.053 0.000 1.083 272 F CA 0.703 58.732 58.000 0.048 0.000 1.395 272 F CB -0.713 38.308 39.000 0.036 0.000 1.056 272 F HN 0.489 nan 8.300 nan 0.000 0.529 273 L N 0.524 121.476 121.223 -0.452 0.000 2.083 273 L HA -0.179 4.171 4.340 0.017 0.000 0.209 273 L C 2.043 178.898 176.870 -0.025 0.000 1.083 273 L CA 1.445 56.139 54.840 -0.244 0.000 0.752 273 L CB -0.781 41.055 42.059 -0.372 0.000 0.899 273 L HN 0.093 nan 8.230 nan 0.000 0.433 274 D N -0.275 120.123 120.400 -0.003 0.000 2.224 274 D HA -0.152 4.499 4.640 0.017 0.000 0.205 274 D C 2.085 178.463 176.300 0.131 0.000 0.965 274 D CA 0.830 54.876 54.000 0.077 0.000 0.852 274 D CB 0.080 40.950 40.800 0.115 0.000 0.947 274 D HN 0.071 nan 8.370 nan 0.000 0.494 275 K N 1.041 121.532 120.400 0.151 0.000 2.057 275 K HA -0.075 4.256 4.320 0.017 0.000 0.206 275 K C 1.967 178.679 176.600 0.186 0.000 1.050 275 K CA 1.140 57.537 56.287 0.184 0.000 0.935 275 K CB -0.084 32.531 32.500 0.192 0.000 0.715 275 K HN 0.086 nan 8.250 nan 0.000 0.439 276 Q N -0.609 119.298 119.800 0.178 0.000 2.084 276 Q HA -0.085 4.265 4.340 0.017 0.000 0.202 276 Q C 2.083 178.171 176.000 0.146 0.000 0.978 276 Q CA 1.494 57.395 55.803 0.164 0.000 0.844 276 Q CB -0.224 28.616 28.738 0.170 0.000 0.898 276 Q HN 0.422 nan 8.270 nan 0.000 0.426 277 A N 1.336 124.228 122.820 0.121 0.000 1.902 277 A HA -0.250 4.080 4.320 0.017 0.000 0.217 277 A C 1.999 179.656 177.584 0.122 0.000 1.181 277 A CA 1.538 53.635 52.037 0.101 0.000 0.623 277 A CB -0.547 18.492 19.000 0.065 0.000 0.818 277 A HN 0.412 nan 8.150 nan 0.000 0.443 278 E N -0.187 120.105 120.200 0.153 0.000 2.058 278 E HA -0.242 4.118 4.350 0.017 0.000 0.194 278 E C 1.781 178.558 176.600 0.296 0.000 0.997 278 E CA 1.447 57.952 56.400 0.174 0.000 0.801 278 E CB -0.178 29.671 29.700 0.249 0.000 0.746 278 E HN 0.567 nan 8.360 nan 0.000 0.450 279 E N 0.561 120.956 120.200 0.325 0.000 2.085 279 E HA -0.187 4.173 4.350 0.017 0.000 0.194 279 E C 2.231 179.012 176.600 0.301 0.000 0.994 279 E CA 0.941 57.554 56.400 0.356 0.000 0.801 279 E CB -0.307 29.530 29.700 0.228 0.000 0.743 279 E HN 0.324 nan 8.360 nan 0.000 0.453 280 R N 0.403 121.031 120.500 0.212 0.000 2.115 280 R HA -0.017 4.333 4.340 0.017 0.000 0.230 280 R C 2.530 178.929 176.300 0.166 0.000 1.111 280 R CA 1.161 57.365 56.100 0.175 0.000 0.976 280 R CB -0.141 30.244 30.300 0.140 0.000 0.870 280 R HN 0.026 nan 8.270 nan 0.000 0.445 281 S N -0.003 115.777 115.700 0.135 0.000 2.371 281 S HA -0.125 4.356 4.470 0.017 0.000 0.224 281 S C 1.463 176.128 174.600 0.109 0.000 1.029 281 S CA 0.947 59.185 58.200 0.063 0.000 0.978 281 S CB -0.249 62.924 63.200 -0.046 0.000 0.833 281 S HN 0.420 nan 8.310 nan 0.000 0.466 282 W N 2.228 123.613 121.300 0.141 0.000 2.338 282 W HA -0.112 4.558 4.660 0.017 0.000 0.304 282 W C 2.072 178.683 176.519 0.154 0.000 1.212 282 W CA 0.727 58.164 57.345 0.154 0.000 1.264 282 W CB -0.417 29.141 29.460 0.162 0.000 1.142 282 W HN 0.225 nan 8.180 nan 0.000 0.512 283 D N 0.007 120.639 120.400 0.387 0.000 2.104 283 D HA -0.201 4.449 4.640 0.017 0.000 0.194 283 D C 2.033 178.474 176.300 0.234 0.000 0.994 283 D CA 1.428 55.597 54.000 0.282 0.000 0.830 283 D CB -0.667 40.269 40.800 0.226 0.000 0.959 283 D HN 0.141 nan 8.370 nan 0.000 0.452 284 I N 0.184 120.869 120.570 0.191 0.000 2.546 284 I HA -0.169 4.011 4.170 0.017 0.000 0.255 284 I C 1.903 178.214 176.117 0.323 0.000 1.163 284 I CA 0.761 62.159 61.300 0.163 0.000 1.457 284 I CB 0.101 38.145 38.000 0.073 0.000 1.092 284 I HN -0.006 nan 8.210 nan 0.000 0.434 285 N N 0.012 118.880 118.700 0.279 0.000 2.240 285 N HA -0.147 4.604 4.740 0.017 0.000 0.187 285 N C 1.878 177.571 175.510 0.304 0.000 1.042 285 N CA 0.808 54.028 53.050 0.283 0.000 0.861 285 N CB 0.139 38.730 38.487 0.174 0.000 1.026 285 N HN 0.203 nan 8.380 nan 0.000 0.441 286 L N 0.550 121.936 121.223 0.272 0.000 2.189 286 L HA 0.375 4.726 4.340 0.017 0.000 0.199 286 L C 2.220 179.089 176.870 -0.001 0.000 1.074 286 L CA 1.511 56.433 54.840 0.136 0.000 0.783 286 L CB -0.973 41.217 42.059 0.218 0.000 0.955 286 L HN 0.202 nan 8.230 nan 0.000 0.460 287 G N -0.717 108.156 108.800 0.121 0.000 2.442 287 G HA2 -0.347 3.623 3.960 0.017 0.000 0.219 287 G HA3 -0.347 3.623 3.960 0.017 0.000 0.219 287 G C 1.355 176.351 174.900 0.158 0.000 1.141 287 G CA 0.771 45.924 45.100 0.088 0.000 0.763 287 G HN 0.569 nan 8.290 nan 0.000 0.554 288 W N 1.234 122.535 121.300 0.001 0.000 2.290 288 W HA -0.156 4.515 4.660 0.018 0.000 0.323 288 W C 1.809 178.185 176.519 -0.238 0.000 1.260 288 W CA 1.570 58.861 57.345 -0.090 0.000 1.266 288 W CB -0.831 28.535 29.460 -0.157 0.000 1.149 288 W HN 0.254 nan 8.180 nan 0.000 0.482 289 F N -1.528 118.505 119.950 0.139 0.000 2.694 289 F HA 0.057 4.594 4.527 0.017 0.000 0.292 289 F C 1.940 177.612 175.800 -0.213 0.000 1.121 289 F CA 0.434 58.426 58.000 -0.014 0.000 1.352 289 F CB -1.138 37.858 39.000 -0.008 0.000 1.107 289 F HN -0.202 nan 8.300 nan 0.000 0.597 290 L N 0.645 121.587 121.223 -0.469 0.000 2.044 290 L HA -0.066 4.284 4.340 0.017 0.000 0.205 290 L C 2.202 178.871 176.870 -0.335 0.000 1.075 290 L CA 1.958 56.366 54.840 -0.720 0.000 0.747 290 L CB -0.803 40.642 42.059 -1.024 0.000 0.903 290 L HN 0.131 nan 8.230 nan 0.000 0.435 291 E N -0.599 119.483 120.200 -0.198 0.000 2.085 291 E HA -0.195 4.166 4.350 0.017 0.000 0.194 291 E C -0.572 176.034 176.600 0.011 0.000 0.994 291 E CA 1.556 57.951 56.400 -0.009 0.000 0.801 291 E CB -0.707 29.078 29.700 0.141 0.000 0.743 291 E HN 0.400 nan 8.360 nan 0.000 0.453 292 P HA -0.175 nan 4.420 nan 0.000 0.215 292 P C 1.518 178.772 177.300 -0.075 0.000 1.157 292 P CA 1.865 64.873 63.100 -0.154 0.000 0.868 292 P CB -0.086 31.465 31.700 -0.247 0.000 0.788 293 V N -3.879 116.054 119.914 0.031 0.000 2.970 293 V HA -0.089 4.041 4.120 0.017 0.000 0.260 293 V C 1.874 178.158 176.094 0.317 0.000 1.100 293 V CA 1.421 63.834 62.300 0.189 0.000 1.122 293 V CB -1.353 30.620 31.823 0.250 0.000 0.721 293 V HN -0.073 nan 8.190 nan 0.000 0.483 294 V N 1.797 121.834 119.914 0.204 0.000 2.341 294 V HA 0.011 4.141 4.120 0.017 0.000 0.240 294 V C 2.727 178.938 176.094 0.196 0.000 1.035 294 V CA 2.203 64.675 62.300 0.287 0.000 1.033 294 V CB -0.451 31.503 31.823 0.217 0.000 0.678 294 V HN 0.723 nan 8.190 nan 0.000 0.464 295 R N 0.082 120.660 120.500 0.130 0.000 2.404 295 R HA 0.377 4.727 4.340 0.017 0.000 0.237 295 R C 1.390 177.707 176.300 0.029 0.000 0.907 295 R CA 0.947 57.102 56.100 0.092 0.000 1.063 295 R CB 0.733 31.102 30.300 0.115 0.000 1.134 295 R HN 0.468 nan 8.270 nan 0.000 0.529 296 G N 0.576 109.355 108.800 -0.035 0.000 2.176 296 G HA2 -0.230 3.740 3.960 0.017 0.000 0.232 296 G HA3 -0.230 3.740 3.960 0.017 0.000 0.232 296 G C -0.564 174.204 174.900 -0.220 0.000 0.986 296 G CA 0.252 45.261 45.100 -0.152 0.000 0.643 296 G HN 0.509 nan 8.290 nan 0.000 0.522 297 D N -1.602 118.738 120.400 -0.101 0.000 2.599 297 D HA 0.552 5.202 4.640 0.017 0.000 0.252 297 D C -0.127 176.195 176.300 0.035 0.000 1.232 297 D CA -0.660 53.337 54.000 -0.005 0.000 0.819 297 D CB 0.738 41.620 40.800 0.136 0.000 1.401 297 D HN -0.045 nan 8.370 nan 0.000 0.429 298 Y N 0.377 120.811 120.300 0.223 0.000 2.335 298 Y HA 0.275 4.835 4.550 0.017 0.000 0.348 298 Y C -1.449 174.509 175.900 0.098 0.000 1.280 298 Y CA -1.132 57.046 58.100 0.131 0.000 1.504 298 Y CB -0.363 38.114 38.460 0.028 0.000 1.366 298 Y HN 0.128 nan 8.280 nan 0.000 0.621 299 P HA -0.058 nan 4.420 nan 0.000 0.269 299 P C 0.352 177.770 177.300 0.196 0.000 1.209 299 P CA 0.198 63.437 63.100 0.230 0.000 0.776 299 P CB 0.345 32.167 31.700 0.204 0.000 0.876 300 F N 3.104 123.108 119.950 0.089 0.000 2.126 300 F HA -0.262 4.276 4.527 0.017 0.000 0.299 300 F C 2.274 178.088 175.800 0.023 0.000 1.096 300 F CA 2.461 60.496 58.000 0.058 0.000 1.255 300 F CB -0.673 38.359 39.000 0.054 0.000 0.997 300 F HN 0.326 nan 8.300 nan 0.000 0.479 301 S N 0.527 116.399 115.700 0.287 0.000 2.374 301 S HA -0.322 4.158 4.470 0.017 0.000 0.227 301 S C 2.079 176.661 174.600 -0.030 0.000 1.037 301 S CA 1.762 60.058 58.200 0.161 0.000 1.024 301 S CB -0.897 62.404 63.200 0.168 0.000 0.861 301 S HN 0.549 nan 8.310 nan 0.000 0.456 302 M N 0.942 120.498 119.600 -0.073 0.000 2.086 302 M HA -0.011 4.479 4.480 0.017 0.000 0.261 302 M C 2.819 178.912 176.300 -0.344 0.000 1.067 302 M CA 1.419 56.582 55.300 -0.228 0.000 1.116 302 M CB -0.398 32.024 32.600 -0.297 0.000 1.348 302 M HN 0.291 nan 8.290 nan 0.000 0.407 303 R N 0.132 120.434 120.500 -0.331 0.000 2.096 303 R HA -0.122 4.228 4.340 0.017 0.000 0.235 303 R C 2.473 178.540 176.300 -0.388 0.000 1.127 303 R CA 1.927 57.786 56.100 -0.401 0.000 0.968 303 R CB -0.569 29.520 30.300 -0.352 0.000 0.861 303 R HN 0.495 nan 8.270 nan 0.000 0.440 304 S N 0.245 115.694 115.700 -0.418 0.000 2.406 304 S HA -0.038 4.442 4.470 0.017 0.000 0.228 304 S C 1.984 176.469 174.600 -0.191 0.000 1.020 304 S CA 0.694 58.702 58.200 -0.320 0.000 0.965 304 S CB -0.134 62.909 63.200 -0.262 0.000 0.798 304 S HN 0.206 nan 8.310 nan 0.000 0.488 305 L N 0.495 121.613 121.223 -0.175 0.000 2.200 305 L HA 0.375 4.726 4.340 0.017 0.000 0.200 305 L C 3.016 179.808 176.870 -0.130 0.000 1.072 305 L CA 0.833 55.610 54.840 -0.106 0.000 0.787 305 L CB -0.535 41.513 42.059 -0.018 0.000 0.957 305 L HN 0.412 nan 8.230 nan 0.000 0.459 306 A N -0.705 121.953 122.820 -0.270 0.000 2.072 306 A HA -0.002 4.329 4.320 0.017 0.000 0.216 306 A C 1.425 178.797 177.584 -0.352 0.000 1.156 306 A CA 0.252 52.062 52.037 -0.379 0.000 0.701 306 A CB -0.090 18.418 19.000 -0.820 0.000 0.816 306 A HN 0.335 nan 8.150 nan 0.000 0.458 307 R N -0.899 119.402 120.500 -0.330 0.000 3.793 307 R HA -0.270 4.080 4.340 0.017 0.000 0.464 307 R C 1.606 177.737 176.300 -0.282 0.000 0.241 307 R CA 1.798 57.747 56.100 -0.251 0.000 1.464 307 R CB -1.200 29.018 30.300 -0.137 0.000 0.954 307 R HN 0.681 nan 8.270 nan 0.000 0.583 308 E N 2.528 122.638 120.200 -0.150 0.000 2.338 308 E HA -0.161 4.199 4.350 0.017 0.000 0.197 308 E C 1.545 178.033 176.600 -0.188 0.000 1.007 308 E CA 1.512 57.851 56.400 -0.102 0.000 0.849 308 E CB -0.232 29.454 29.700 -0.023 0.000 0.774 308 E HN 0.470 nan 8.360 nan 0.000 0.506 309 R N 0.043 120.396 120.500 -0.245 0.000 2.280 309 R HA 0.095 4.445 4.340 0.017 0.000 0.207 309 R C 0.306 176.351 176.300 -0.426 0.000 1.043 309 R CA 0.103 56.060 56.100 -0.238 0.000 1.006 309 R CB -0.075 30.126 30.300 -0.165 0.000 0.885 309 R HN 0.076 nan 8.270 nan 0.000 0.467 310 L N 1.754 122.595 121.223 -0.637 0.000 2.276 310 L HA 0.402 4.753 4.340 0.017 0.000 0.286 310 L C -2.546 173.894 176.870 -0.717 0.000 1.024 310 L CA -2.672 51.666 54.840 -0.837 0.000 0.826 310 L CB 1.281 42.681 42.059 -1.099 0.000 1.211 310 L HN -0.236 nan 8.230 nan 0.000 0.422 311 P HA 0.071 nan 4.420 nan 0.000 0.268 311 P C -1.142 175.718 177.300 -0.732 0.000 1.208 311 P CA 0.371 63.032 63.100 -0.731 0.000 0.777 311 P CB 0.283 31.221 31.700 -1.270 0.000 0.875 312 F N 0.908 120.642 119.950 -0.361 0.000 2.397 312 F HA 0.417 4.954 4.527 0.017 0.000 0.331 312 F C 0.580 176.310 175.800 -0.117 0.000 1.090 312 F CA -0.075 57.829 58.000 -0.159 0.000 1.065 312 F CB 0.469 39.430 39.000 -0.066 0.000 1.184 312 F HN 0.164 nan 8.300 nan 0.000 0.499 313 F N 1.713 121.865 119.950 0.337 0.000 2.379 313 F HA 0.388 4.925 4.527 0.017 0.000 0.332 313 F C 0.441 176.338 175.800 0.162 0.000 1.096 313 F CA -0.904 57.229 58.000 0.221 0.000 1.105 313 F CB 0.853 39.901 39.000 0.081 0.000 1.189 313 F HN 0.273 nan 8.300 nan 0.000 0.515 314 K N 1.630 122.229 120.400 0.332 0.000 2.168 314 K HA 0.068 4.398 4.320 0.017 0.000 0.258 314 K C 0.463 177.164 176.600 0.168 0.000 1.010 314 K CA -0.578 55.828 56.287 0.198 0.000 0.929 314 K CB 0.640 33.231 32.500 0.153 0.000 0.998 314 K HN 0.531 nan 8.250 nan 0.000 0.479 315 D N 2.143 122.611 120.400 0.113 0.000 2.133 315 D HA -0.212 4.438 4.640 0.017 0.000 0.195 315 D C 1.627 177.963 176.300 0.059 0.000 0.997 315 D CA 1.684 55.733 54.000 0.082 0.000 0.840 315 D CB 0.143 40.978 40.800 0.059 0.000 0.947 315 D HN 0.682 nan 8.370 nan 0.000 0.452 316 E N 0.738 120.974 120.200 0.060 0.000 2.204 316 E HA -0.187 4.173 4.350 0.017 0.000 0.194 316 E C 1.800 178.421 176.600 0.034 0.000 0.989 316 E CA 0.761 57.187 56.400 0.043 0.000 0.824 316 E CB -0.312 29.417 29.700 0.048 0.000 0.756 316 E HN 0.350 nan 8.360 nan 0.000 0.477 317 Q N 0.961 120.794 119.800 0.057 0.000 2.096 317 Q HA -0.026 4.324 4.340 0.017 0.000 0.197 317 Q C 2.062 177.994 176.000 -0.113 0.000 0.964 317 Q CA 1.024 56.839 55.803 0.019 0.000 0.838 317 Q CB 0.006 28.832 28.738 0.147 0.000 0.906 317 Q HN 0.231 nan 8.270 nan 0.000 0.444 318 K N 0.622 120.972 120.400 -0.082 0.000 2.103 318 K HA -0.161 4.169 4.320 0.017 0.000 0.207 318 K C 1.955 178.497 176.600 -0.097 0.000 1.048 318 K CA 1.012 57.210 56.287 -0.149 0.000 0.930 318 K CB 0.053 32.537 32.500 -0.026 0.000 0.716 318 K HN 0.130 nan 8.250 nan 0.000 0.444 319 E N 1.104 121.280 120.200 -0.041 0.000 2.077 319 E HA -0.152 4.208 4.350 0.017 0.000 0.193 319 E C 1.800 178.380 176.600 -0.033 0.000 0.989 319 E CA 1.256 57.641 56.400 -0.025 0.000 0.800 319 E CB -0.008 29.688 29.700 -0.006 0.000 0.746 319 E HN 0.293 nan 8.360 nan 0.000 0.452 320 K N 0.260 120.638 120.400 -0.038 0.000 2.155 320 K HA 0.004 4.334 4.320 0.017 0.000 0.203 320 K C 2.343 178.922 176.600 -0.034 0.000 1.052 320 K CA 0.492 56.761 56.287 -0.030 0.000 0.948 320 K CB -0.017 32.474 32.500 -0.015 0.000 0.728 320 K HN 0.069 nan 8.250 nan 0.000 0.448 321 L N 0.952 122.126 121.223 -0.082 0.000 2.044 321 L HA -0.013 4.337 4.340 0.017 0.000 0.205 321 L C 0.946 177.820 176.870 0.008 0.000 1.075 321 L CA -0.029 54.771 54.840 -0.066 0.000 0.747 321 L CB -0.287 41.599 42.059 -0.289 0.000 0.903 321 L HN 0.048 nan 8.230 nan 0.000 0.435 322 A N 0.461 123.266 122.820 -0.025 0.000 2.526 322 A HA 0.337 4.667 4.320 0.017 0.000 0.267 322 A C 1.283 178.878 177.584 0.018 0.000 1.095 322 A CA 0.685 52.735 52.037 0.021 0.000 0.775 322 A CB -0.820 18.182 19.000 0.004 0.000 1.036 322 A HN 0.656 nan 8.150 nan 0.000 0.510 323 G N 2.026 110.852 108.800 0.043 0.000 2.136 323 G HA2 -0.206 3.764 3.960 0.017 0.000 0.242 323 G HA3 -0.206 3.764 3.960 0.017 0.000 0.242 323 G C 0.560 175.316 174.900 -0.241 0.000 0.989 323 G CA 0.633 45.620 45.100 -0.188 0.000 0.682 323 G HN 2.126 nan 8.290 nan 0.000 0.522 324 S N -0.007 115.726 115.700 0.056 0.000 3.864 324 S HA 0.585 5.065 4.470 0.017 0.000 0.202 324 S C 0.017 174.833 174.600 0.360 0.000 1.402 324 S CA 0.373 58.665 58.200 0.155 0.000 1.072 324 S CB -0.803 62.526 63.200 0.216 0.000 1.383 324 S HN 1.914 nan 8.310 nan 0.000 0.458 325 Y N -2.485 117.915 120.300 0.166 0.000 2.717 325 Y HA 0.489 5.050 4.550 0.017 0.000 0.345 325 Y C -0.536 175.439 175.900 0.125 0.000 1.187 325 Y CA -1.406 56.792 58.100 0.164 0.000 1.128 325 Y CB -0.020 38.550 38.460 0.183 0.000 1.360 325 Y HN 0.047 nan 8.280 nan 0.000 0.467 326 N N 1.298 120.159 118.700 0.270 0.000 2.210 326 N HA 0.337 5.087 4.740 0.017 0.000 0.203 326 N C -0.753 174.949 175.510 0.319 0.000 1.175 326 N CA 0.388 53.556 53.050 0.196 0.000 0.894 326 N CB 0.889 39.461 38.487 0.142 0.000 1.041 326 N HN 0.689 nan 8.380 nan 0.000 0.506 327 M N -0.893 118.948 119.600 0.402 0.000 2.643 327 M HA 0.447 4.938 4.480 0.017 0.000 0.276 327 M C -2.300 174.149 176.300 0.249 0.000 1.200 327 M CA -0.955 54.554 55.300 0.347 0.000 0.863 327 M CB 1.916 34.739 32.600 0.372 0.000 1.711 327 M HN -0.349 nan 8.290 nan 0.000 0.492 328 L N 1.337 122.661 121.223 0.168 0.000 2.381 328 L HA 0.887 5.237 4.340 0.017 0.000 0.268 328 L C 0.092 177.013 176.870 0.084 0.000 0.997 328 L CA -0.134 54.726 54.840 0.034 0.000 0.818 328 L CB 1.719 43.786 42.059 0.013 0.000 1.310 328 L HN 1.035 nan 8.230 nan 0.000 0.416 329 G N 1.886 110.656 108.800 -0.049 0.000 2.389 329 G HA2 0.602 4.572 3.960 0.017 0.000 0.328 329 G HA3 0.602 4.572 3.960 0.017 0.000 0.328 329 G C -1.344 173.571 174.900 0.024 0.000 1.133 329 G CA -0.261 44.837 45.100 -0.004 0.000 0.891 329 G HN 0.299 nan 8.290 nan 0.000 0.485 330 L N 1.838 123.126 121.223 0.109 0.000 2.376 330 L HA 0.409 4.759 4.340 0.017 0.000 0.275 330 L C -0.863 176.101 176.870 0.156 0.000 0.987 330 L CA -1.116 53.836 54.840 0.187 0.000 0.828 330 L CB 1.832 44.028 42.059 0.228 0.000 1.249 330 L HN 0.387 nan 8.230 nan 0.000 0.409 331 N N 3.894 122.688 118.700 0.157 0.000 2.527 331 N HA 0.206 4.956 4.740 0.017 0.000 0.236 331 N C -1.331 174.315 175.510 0.226 0.000 0.999 331 N CA -0.201 52.914 53.050 0.109 0.000 0.935 331 N CB 0.955 39.491 38.487 0.081 0.000 1.132 331 N HN 0.425 nan 8.380 nan 0.000 0.511 332 Y N 1.974 122.278 120.300 0.007 0.000 2.352 332 Y HA 0.324 4.884 4.550 0.017 0.000 0.339 332 Y C -0.422 175.458 175.900 -0.034 0.000 0.992 332 Y CA -0.451 57.726 58.100 0.129 0.000 1.100 332 Y CB 0.839 39.419 38.460 0.200 0.000 1.192 332 Y HN 0.419 nan 8.280 nan 0.000 0.458 333 Y N 1.639 121.698 120.300 -0.403 0.000 2.723 333 Y HA 0.274 4.834 4.550 0.017 0.000 0.272 333 Y C 0.933 176.673 175.900 -0.268 0.000 1.142 333 Y CA 0.506 58.526 58.100 -0.134 0.000 1.217 333 Y CB 0.936 39.468 38.460 0.119 0.000 1.391 333 Y HN 0.592 nan 8.280 nan 0.000 0.479 334 T N -1.506 112.885 114.554 -0.271 0.000 2.645 334 T HA 0.708 5.068 4.350 0.017 0.000 0.300 334 T C -1.248 173.487 174.700 0.059 0.000 1.210 334 T CA -0.404 61.708 62.100 0.020 0.000 1.034 334 T CB 1.259 70.279 68.868 0.253 0.000 1.537 334 T HN -0.057 nan 8.240 nan 0.000 0.492 335 S N -0.179 115.638 115.700 0.196 0.000 2.651 335 S HA 0.868 5.348 4.470 0.017 0.000 0.279 335 S C -1.465 173.074 174.600 -0.102 0.000 1.148 335 S CA -0.936 57.322 58.200 0.096 0.000 0.837 335 S CB 1.735 65.045 63.200 0.184 0.000 1.138 335 S HN 0.629 nan 8.310 nan 0.000 0.478 336 R N 0.011 120.384 120.500 -0.211 0.000 2.799 336 R HA 0.521 4.871 4.340 0.017 0.000 0.270 336 R C -1.791 174.314 176.300 -0.324 0.000 1.010 336 R CA -0.678 55.282 56.100 -0.234 0.000 0.916 336 R CB 0.736 30.998 30.300 -0.064 0.000 1.228 336 R HN 0.545 nan 8.270 nan 0.000 0.469 337 F N 0.383 120.316 119.950 -0.028 0.000 2.410 337 F HA 0.303 4.841 4.527 0.017 0.000 0.349 337 F C 0.678 176.521 175.800 0.072 0.000 1.117 337 F CA -0.061 57.962 58.000 0.039 0.000 1.104 337 F CB 1.456 40.534 39.000 0.129 0.000 1.122 337 F HN 0.133 nan 8.300 nan 0.000 0.483 338 S N 3.694 119.527 115.700 0.223 0.000 2.452 338 S HA 0.314 4.794 4.470 0.017 0.000 0.284 338 S C -0.266 174.419 174.600 0.141 0.000 1.171 338 S CA -0.841 57.431 58.200 0.120 0.000 1.064 338 S CB 0.773 64.005 63.200 0.054 0.000 0.967 338 S HN 0.494 nan 8.310 nan 0.000 0.484 339 K N 2.981 123.393 120.400 0.020 0.000 2.307 339 K HA 0.256 4.586 4.320 0.017 0.000 0.263 339 K C -0.164 176.379 176.600 -0.095 0.000 0.973 339 K CA -0.674 55.554 56.287 -0.098 0.000 0.846 339 K CB 0.651 32.892 32.500 -0.432 0.000 1.100 339 K HN 0.587 nan 8.250 nan 0.000 0.438 340 N N 3.526 122.188 118.700 -0.064 0.000 2.345 340 N HA 0.001 4.752 4.740 0.017 0.000 0.243 340 N C -1.009 174.436 175.510 -0.109 0.000 1.246 340 N CA 0.539 53.553 53.050 -0.061 0.000 0.863 340 N CB 0.348 38.800 38.487 -0.059 0.000 1.096 340 N HN 0.475 nan 8.380 nan 0.000 0.446 341 I N 1.908 122.421 120.570 -0.096 0.000 2.500 341 I HA 0.178 4.358 4.170 0.017 0.000 0.286 341 I C -0.732 175.364 176.117 -0.035 0.000 1.063 341 I CA -0.912 60.285 61.300 -0.172 0.000 1.062 341 I CB 1.616 39.357 38.000 -0.431 0.000 1.223 341 I HN 0.497 nan 8.210 nan 0.000 0.435 342 D N 6.103 126.476 120.400 -0.045 0.000 2.357 342 D HA 0.329 4.979 4.640 0.017 0.000 0.242 342 D C 0.152 176.485 176.300 0.054 0.000 1.153 342 D CA 0.122 54.116 54.000 -0.010 0.000 0.918 342 D CB 1.720 42.508 40.800 -0.020 0.000 1.181 342 D HN 0.303 nan 8.370 nan 0.000 0.435 343 I N 1.238 121.778 120.570 -0.051 0.000 2.416 343 I HA 0.078 4.258 4.170 0.017 0.000 0.288 343 I C 0.712 176.863 176.117 0.057 0.000 1.051 343 I CA 0.375 61.643 61.300 -0.053 0.000 1.375 343 I CB 0.516 38.356 38.000 -0.266 0.000 1.407 343 I HN 0.299 nan 8.210 nan 0.000 0.516 344 S N 5.729 121.523 115.700 0.156 0.000 2.587 344 S HA 0.450 4.931 4.470 0.017 0.000 0.269 344 S C -2.497 172.181 174.600 0.130 0.000 1.154 344 S CA -1.002 57.264 58.200 0.110 0.000 0.824 344 S CB 1.731 64.985 63.200 0.089 0.000 1.118 344 S HN 0.275 nan 8.310 nan 0.000 0.462 345 P HA 0.082 nan 4.420 nan 0.000 0.225 345 P C 0.635 177.976 177.300 0.067 0.000 1.148 345 P CA 0.763 63.902 63.100 0.064 0.000 0.779 345 P CB -0.107 31.616 31.700 0.038 0.000 0.780 346 N N -1.972 116.780 118.700 0.087 0.000 2.467 346 N HA -0.062 4.688 4.740 0.017 0.000 0.184 346 N C -0.152 175.434 175.510 0.125 0.000 1.106 346 N CA 0.484 53.583 53.050 0.082 0.000 0.892 346 N CB -0.101 38.431 38.487 0.075 0.000 0.969 346 N HN 0.288 nan 8.380 nan 0.000 0.454 347 Y N 0.484 120.798 120.300 0.024 0.000 2.361 347 Y HA 0.372 4.932 4.550 0.017 0.000 0.337 347 Y C -0.897 175.009 175.900 0.009 0.000 0.965 347 Y CA -0.796 57.307 58.100 0.005 0.000 1.091 347 Y CB 1.407 39.881 38.460 0.023 0.000 1.182 347 Y HN -0.281 nan 8.280 nan 0.000 0.450 348 S N 7.812 123.178 115.700 -0.556 0.000 2.561 348 S HA 0.473 4.954 4.470 0.017 0.000 0.303 348 S C -2.799 171.435 174.600 -0.610 0.000 1.110 348 S CA -1.269 56.708 58.200 -0.372 0.000 1.034 348 S CB 1.615 64.691 63.200 -0.207 0.000 1.010 348 S HN 0.494 nan 8.310 nan 0.000 0.482 349 P HA 0.222 nan 4.420 nan 0.000 0.268 349 P C 0.110 177.275 177.300 -0.224 0.000 1.205 349 P CA -0.273 62.642 63.100 -0.309 0.000 0.771 349 P CB 0.723 32.354 31.700 -0.114 0.000 0.858 350 V N 2.180 121.972 119.914 -0.203 0.000 2.911 350 V HA 0.129 4.260 4.120 0.017 0.000 0.237 350 V C 0.814 176.841 176.094 -0.111 0.000 1.156 350 V CA 0.602 62.812 62.300 -0.150 0.000 1.180 350 V CB -0.232 31.497 31.823 -0.157 0.000 0.932 350 V HN 0.344 nan 8.190 nan 0.000 0.483 351 L N 1.908 123.065 121.223 -0.109 0.000 2.344 351 L HA 0.387 4.737 4.340 0.017 0.000 0.272 351 L C 1.569 178.385 176.870 -0.090 0.000 1.035 351 L CA -0.425 54.357 54.840 -0.096 0.000 0.807 351 L CB 1.218 43.221 42.059 -0.093 0.000 1.237 351 L HN 0.318 nan 8.230 nan 0.000 0.442 352 N N 0.332 118.956 118.700 -0.127 0.000 2.137 352 N HA -0.241 4.509 4.740 0.017 0.000 0.190 352 N C 1.246 176.675 175.510 -0.135 0.000 1.017 352 N CA 2.153 55.081 53.050 -0.204 0.000 0.859 352 N CB -0.883 37.265 38.487 -0.565 0.000 1.002 352 N HN 0.836 nan 8.380 nan 0.000 0.428 353 T N -2.392 112.109 114.554 -0.090 0.000 3.051 353 T HA -0.041 4.319 4.350 0.017 0.000 0.269 353 T C 1.027 175.713 174.700 -0.024 0.000 1.127 353 T CA 0.958 63.038 62.100 -0.032 0.000 1.107 353 T CB -0.106 68.770 68.868 0.013 0.000 0.898 353 T HN 0.061 nan 8.240 nan 0.000 0.517 354 D N 1.682 122.058 120.400 -0.040 0.000 2.347 354 D HA -0.028 4.622 4.640 0.017 0.000 0.215 354 D C 1.417 177.677 176.300 -0.067 0.000 0.976 354 D CA 0.467 54.441 54.000 -0.042 0.000 0.884 354 D CB -0.239 40.525 40.800 -0.061 0.000 0.915 354 D HN 0.404 nan 8.370 nan 0.000 0.526 355 D N 0.637 121.035 120.400 -0.003 0.000 2.351 355 D HA -0.075 4.575 4.640 0.017 0.000 0.216 355 D C 1.757 178.165 176.300 0.179 0.000 0.968 355 D CA 0.337 54.392 54.000 0.092 0.000 0.899 355 D CB 0.080 40.917 40.800 0.062 0.000 0.907 355 D HN 0.150 nan 8.370 nan 0.000 0.514 356 A N -0.204 122.672 122.820 0.093 0.000 2.206 356 A HA -0.089 4.241 4.320 0.017 0.000 0.211 356 A C 0.065 177.763 177.584 0.190 0.000 1.158 356 A CA -0.093 52.018 52.037 0.123 0.000 0.761 356 A CB -0.585 18.456 19.000 0.069 0.000 0.801 356 A HN 0.223 nan 8.150 nan 0.000 0.473 357 Y N -1.991 118.296 120.300 -0.021 0.000 2.988 357 Y HA -0.102 4.458 4.550 0.017 0.000 0.193 357 Y C 0.451 176.274 175.900 -0.128 0.000 1.388 357 Y CA 0.559 58.587 58.100 -0.120 0.000 0.904 357 Y CB -1.784 36.609 38.460 -0.112 0.000 1.297 357 Y HN 0.834 nan 8.280 nan 0.000 0.432 358 A N 0.266 123.042 122.820 -0.073 0.000 2.547 358 A HA 0.684 5.014 4.320 0.017 0.000 0.298 358 A C -0.163 177.380 177.584 -0.067 0.000 1.062 358 A CA -0.283 51.721 52.037 -0.056 0.000 0.748 358 A CB 0.587 19.591 19.000 0.007 0.000 1.288 358 A HN 0.772 nan 8.150 nan 0.000 0.396 359 S N 2.027 117.675 115.700 -0.086 0.000 2.586 359 S HA 0.636 5.116 4.470 0.017 0.000 0.274 359 S C -0.583 173.998 174.600 -0.032 0.000 1.281 359 S CA -0.589 57.570 58.200 -0.068 0.000 1.035 359 S CB 1.119 64.254 63.200 -0.107 0.000 0.962 359 S HN 0.584 nan 8.310 nan 0.000 0.512 360 Q N 2.336 122.133 119.800 -0.005 0.000 2.400 360 Q HA 0.403 4.753 4.340 0.017 0.000 0.255 360 Q C -0.596 175.433 176.000 0.049 0.000 1.008 360 Q CA -0.262 55.555 55.803 0.024 0.000 0.841 360 Q CB 1.138 29.886 28.738 0.016 0.000 1.220 360 Q HN 0.697 nan 8.270 nan 0.000 0.474 361 E N 1.747 122.014 120.200 0.112 0.000 2.204 361 E HA 0.197 4.557 4.350 0.017 0.000 0.276 361 E C 0.638 177.341 176.600 0.171 0.000 0.974 361 E CA -0.574 55.921 56.400 0.157 0.000 0.815 361 E CB 2.309 32.165 29.700 0.260 0.000 1.119 361 E HN 0.144 nan 8.360 nan 0.000 0.393 362 V N 1.818 121.765 119.914 0.056 0.000 2.535 362 V HA -0.096 4.035 4.120 0.017 0.000 0.246 362 V C 0.501 176.619 176.094 0.040 0.000 1.045 362 V CA 1.025 63.251 62.300 -0.123 0.000 1.058 362 V CB -0.144 31.443 31.823 -0.393 0.000 0.689 362 V HN 0.494 nan 8.190 nan 0.000 0.461 363 N N 0.709 119.474 118.700 0.109 0.000 2.456 363 N HA 0.397 5.147 4.740 0.017 0.000 0.288 363 N C 0.212 175.734 175.510 0.019 0.000 1.059 363 N CA 0.266 53.375 53.050 0.099 0.000 0.946 363 N CB 1.811 40.318 38.487 0.034 0.000 1.150 363 N HN 0.275 nan 8.380 nan 0.000 0.479 364 G N 1.183 109.753 108.800 -0.383 0.000 2.563 364 G HA2 0.171 4.142 3.960 0.017 0.000 0.283 364 G HA3 0.171 4.142 3.960 0.017 0.000 0.283 364 G C -1.230 173.226 174.900 -0.741 0.000 1.309 364 G CA -0.850 43.551 45.100 -1.165 0.000 1.022 364 G HN 0.323 nan 8.290 nan 0.000 0.501 365 P HA -0.101 nan 4.420 nan 0.000 0.223 365 P C 0.609 177.764 177.300 -0.243 0.000 1.144 365 P CA 1.448 64.241 63.100 -0.513 0.000 0.783 365 P CB 0.105 31.486 31.700 -0.532 0.000 0.771 366 D N -1.599 118.648 120.400 -0.255 0.000 2.340 366 D HA 0.094 4.744 4.640 0.017 0.000 0.220 366 D C 1.509 177.760 176.300 -0.083 0.000 1.039 366 D CA 0.491 54.411 54.000 -0.134 0.000 0.866 366 D CB -0.884 39.847 40.800 -0.114 0.000 0.913 366 D HN 0.241 nan 8.370 nan 0.000 0.523 367 G N 0.131 108.878 108.800 -0.088 0.000 2.179 367 G HA2 -0.312 3.658 3.960 0.017 0.000 0.260 367 G HA3 -0.312 3.658 3.960 0.017 0.000 0.260 367 G C 0.145 175.036 174.900 -0.014 0.000 0.977 367 G CA 0.263 45.344 45.100 -0.032 0.000 0.641 367 G HN 0.473 nan 8.290 nan 0.000 0.533 368 K N 1.824 122.209 120.400 -0.026 0.000 2.143 368 K HA 0.459 4.789 4.320 0.017 0.000 0.272 368 K C -2.172 174.461 176.600 0.055 0.000 1.001 368 K CA -1.809 54.492 56.287 0.023 0.000 0.915 368 K CB 1.804 34.323 32.500 0.032 0.000 1.047 368 K HN 0.099 nan 8.250 nan 0.000 0.458 369 P HA -0.044 nan 4.420 nan 0.000 0.269 369 P C 0.633 178.019 177.300 0.144 0.000 1.215 369 P CA 0.081 63.209 63.100 0.047 0.000 0.780 369 P CB 0.710 32.440 31.700 0.050 0.000 0.898 370 I N 0.391 121.025 120.570 0.107 0.000 2.423 370 I HA -0.100 4.080 4.170 0.017 0.000 0.254 370 I C 0.885 177.039 176.117 0.062 0.000 1.151 370 I CA 1.674 62.942 61.300 -0.053 0.000 1.421 370 I CB -0.323 37.266 38.000 -0.685 0.000 1.079 370 I HN 0.559 nan 8.210 nan 0.000 0.431 371 G N -0.818 108.100 108.800 0.197 0.000 2.623 371 G HA2 0.441 4.411 3.960 0.017 0.000 0.290 371 G HA3 0.441 4.411 3.960 0.017 0.000 0.290 371 G C -3.087 172.029 174.900 0.360 0.000 1.437 371 G CA -0.900 44.399 45.100 0.331 0.000 0.798 371 G HN -0.224 nan 8.290 nan 0.000 0.488 372 P HA 0.206 nan 4.420 nan 0.000 0.265 372 P C -2.348 175.078 177.300 0.209 0.000 1.193 372 P CA -0.763 62.480 63.100 0.237 0.000 0.765 372 P CB 0.447 32.249 31.700 0.170 0.000 0.823 373 P HA 0.102 nan 4.420 nan 0.000 0.271 373 P C 0.195 177.381 177.300 -0.189 0.000 1.220 373 P CA 0.211 63.176 63.100 -0.225 0.000 0.768 373 P CB 0.592 32.226 31.700 -0.110 0.000 0.848 374 M N 1.660 121.073 119.600 -0.311 0.000 2.495 374 M HA 0.155 4.645 4.480 0.017 0.000 0.237 374 M C 1.404 177.548 176.300 -0.260 0.000 1.131 374 M CA 0.633 55.788 55.300 -0.242 0.000 1.032 374 M CB -0.760 31.651 32.600 -0.315 0.000 1.513 374 M HN 0.743 nan 8.290 nan 0.000 0.488 375 G N 0.850 109.490 108.800 -0.266 0.000 3.131 375 G HA2 -0.236 3.735 3.960 0.017 0.000 0.198 375 G HA3 -0.236 3.735 3.960 0.017 0.000 0.198 375 G C 0.266 175.053 174.900 -0.188 0.000 1.435 375 G CA -0.004 44.978 45.100 -0.197 0.000 1.016 375 G HN 0.527 nan 8.290 nan 0.000 0.499 376 N N 2.501 121.045 118.700 -0.259 0.000 2.322 376 N HA 0.498 5.249 4.740 0.017 0.000 0.270 376 N C -1.375 174.079 175.510 -0.093 0.000 1.286 376 N CA -0.670 52.286 53.050 -0.156 0.000 0.948 376 N CB -0.174 38.209 38.487 -0.174 0.000 1.164 376 N HN 0.177 nan 8.380 nan 0.000 0.551 377 P HA -0.044 nan 4.420 nan 0.000 0.222 377 P C 0.409 177.910 177.300 0.335 0.000 1.147 377 P CA 1.291 64.530 63.100 0.232 0.000 0.790 377 P CB -0.080 31.820 31.700 0.334 0.000 0.780 378 W N -2.572 118.790 121.300 0.103 0.000 2.592 378 W HA 0.372 5.042 4.660 0.017 0.000 0.306 378 W C -0.244 176.366 176.519 0.152 0.000 0.991 378 W CA -0.204 57.255 57.345 0.192 0.000 1.430 378 W CB -0.383 29.190 29.460 0.188 0.000 1.017 378 W HN -0.262 nan 8.180 nan 0.000 0.557 379 I N 2.608 122.732 120.570 -0.743 0.000 2.379 379 I HA 0.174 4.354 4.170 0.017 0.000 0.290 379 I C -1.127 174.683 176.117 -0.513 0.000 1.063 379 I CA -0.321 60.590 61.300 -0.649 0.000 1.351 379 I CB 0.128 37.614 38.000 -0.856 0.000 1.410 379 I HN -0.281 nan 8.210 nan 0.000 0.505 380 Y N 5.755 126.073 120.300 0.030 0.000 2.350 380 Y HA 0.367 4.927 4.550 0.017 0.000 0.338 380 Y C 0.313 176.365 175.900 0.253 0.000 0.961 380 Y CA -0.868 57.305 58.100 0.121 0.000 1.100 380 Y CB 1.857 40.385 38.460 0.113 0.000 1.179 380 Y HN 0.503 nan 8.280 nan 0.000 0.454 381 M N 4.949 124.788 119.600 0.398 0.000 2.364 381 M HA 0.122 4.612 4.480 0.017 0.000 0.342 381 M C -1.678 174.901 176.300 0.464 0.000 1.601 381 M CA 0.323 55.917 55.300 0.490 0.000 1.156 381 M CB -0.002 32.861 32.600 0.438 0.000 1.912 381 M HN 0.788 nan 8.290 nan 0.000 0.460 382 Y N 8.399 128.888 120.300 0.314 0.000 2.542 382 Y HA 0.358 4.919 4.550 0.017 0.000 0.316 382 Y C -2.288 173.759 175.900 0.244 0.000 1.107 382 Y CA -1.751 56.485 58.100 0.227 0.000 1.233 382 Y CB 0.711 39.300 38.460 0.215 0.000 1.111 382 Y HN 0.560 nan 8.280 nan 0.000 0.613 383 P HA -0.169 nan 4.420 nan 0.000 0.222 383 P C 0.590 177.674 177.300 -0.361 0.000 1.147 383 P CA 1.485 64.313 63.100 -0.452 0.000 0.790 383 P CB 0.491 31.685 31.700 -0.842 0.000 0.780 384 E N -0.063 119.802 120.200 -0.557 0.000 2.204 384 E HA -0.097 4.264 4.350 0.017 0.000 0.195 384 E C 2.332 178.770 176.600 -0.270 0.000 0.990 384 E CA 1.106 57.215 56.400 -0.485 0.000 0.821 384 E CB -0.780 28.507 29.700 -0.688 0.000 0.750 384 E HN 0.326 nan 8.360 nan 0.000 0.477 385 G N 1.240 109.949 108.800 -0.151 0.000 2.422 385 G HA2 -0.219 3.751 3.960 0.017 0.000 0.218 385 G HA3 -0.219 3.751 3.960 0.017 0.000 0.218 385 G C 1.503 176.377 174.900 -0.042 0.000 1.140 385 G CA 0.140 45.431 45.100 0.317 0.000 0.775 385 G HN 0.166 nan 8.290 nan 0.000 0.545 386 L N 0.012 120.949 121.223 -0.477 0.000 2.056 386 L HA 0.014 4.364 4.340 0.017 0.000 0.207 386 L C 2.849 179.605 176.870 -0.191 0.000 1.078 386 L CA 1.797 56.252 54.840 -0.642 0.000 0.749 386 L CB -0.270 41.502 42.059 -0.478 0.000 0.901 386 L HN 0.273 nan 8.230 nan 0.000 0.433 387 K N -0.141 120.186 120.400 -0.122 0.000 2.032 387 K HA -0.235 4.095 4.320 0.017 0.000 0.209 387 K C 1.648 178.245 176.600 -0.006 0.000 1.048 387 K CA 2.036 58.294 56.287 -0.049 0.000 0.927 387 K CB -0.084 32.382 32.500 -0.058 0.000 0.712 387 K HN 0.309 nan 8.250 nan 0.000 0.441 388 D N 1.030 121.457 120.400 0.045 0.000 2.116 388 D HA -0.204 4.446 4.640 0.017 0.000 0.193 388 D C 1.906 178.213 176.300 0.012 0.000 0.998 388 D CA 1.053 55.111 54.000 0.095 0.000 0.836 388 D CB -0.346 40.630 40.800 0.294 0.000 0.951 388 D HN 0.199 nan 8.370 nan 0.000 0.449 389 L N 0.715 121.998 121.223 0.099 0.000 2.012 389 L HA -0.125 4.225 4.340 0.017 0.000 0.210 389 L C 2.154 179.020 176.870 -0.007 0.000 1.073 389 L CA 1.470 56.342 54.840 0.053 0.000 0.748 389 L CB -0.699 41.498 42.059 0.231 0.000 0.891 389 L HN 0.023 nan 8.230 nan 0.000 0.431 390 L N -1.350 119.881 121.223 0.013 0.000 2.131 390 L HA -0.194 4.156 4.340 0.017 0.000 0.210 390 L C 2.457 179.330 176.870 0.006 0.000 1.092 390 L CA 0.865 55.721 54.840 0.027 0.000 0.759 390 L CB -0.542 41.540 42.059 0.038 0.000 0.903 390 L HN 0.331 nan 8.230 nan 0.000 0.435 391 M N -0.743 118.844 119.600 -0.021 0.000 2.319 391 M HA -0.113 4.377 4.480 0.017 0.000 0.265 391 M C 2.248 178.508 176.300 -0.067 0.000 1.068 391 M CA 1.579 56.858 55.300 -0.034 0.000 1.118 391 M CB -0.641 31.939 32.600 -0.034 0.000 1.395 391 M HN 0.235 nan 8.290 nan 0.000 0.435 392 I N -0.513 119.985 120.570 -0.120 0.000 2.333 392 I HA -0.256 3.924 4.170 0.017 0.000 0.246 392 I C 2.305 178.419 176.117 -0.005 0.000 1.106 392 I CA 0.748 61.951 61.300 -0.162 0.000 1.411 392 I CB -0.213 37.560 38.000 -0.379 0.000 1.082 392 I HN 0.183 nan 8.210 nan 0.000 0.420 393 M N 0.542 120.175 119.600 0.055 0.000 2.159 393 M HA -0.209 4.281 4.480 0.017 0.000 0.263 393 M C 2.261 178.626 176.300 0.107 0.000 1.063 393 M CA 1.667 57.053 55.300 0.143 0.000 1.110 393 M CB -1.151 31.510 32.600 0.102 0.000 1.374 393 M HN 0.194 nan 8.290 nan 0.000 0.411 394 K N 0.278 120.708 120.400 0.050 0.000 2.001 394 K HA -0.140 4.190 4.320 0.017 0.000 0.208 394 K C 1.571 178.179 176.600 0.013 0.000 1.048 394 K CA 1.431 57.741 56.287 0.037 0.000 0.932 394 K CB 0.050 32.563 32.500 0.022 0.000 0.715 394 K HN 0.272 nan 8.250 nan 0.000 0.437 395 N N 0.444 119.130 118.700 -0.024 0.000 2.395 395 N HA -0.081 4.669 4.740 0.017 0.000 0.175 395 N C 1.440 176.889 175.510 -0.102 0.000 1.029 395 N CA 0.826 53.844 53.050 -0.053 0.000 0.897 395 N CB 0.294 38.744 38.487 -0.062 0.000 0.991 395 N HN 0.290 nan 8.380 nan 0.000 0.441 396 K N -0.394 119.907 120.400 -0.164 0.000 2.329 396 K HA 0.085 4.415 4.320 0.017 0.000 0.198 396 K C 0.093 176.430 176.600 -0.438 0.000 1.085 396 K CA 0.255 56.325 56.287 -0.361 0.000 0.961 396 K CB 0.309 32.467 32.500 -0.571 0.000 0.971 396 K HN -0.028 nan 8.250 nan 0.000 0.502 397 Y N 0.192 120.488 120.300 -0.007 0.000 2.756 397 Y HA 0.300 4.861 4.550 0.018 0.000 0.300 397 Y C 0.809 176.747 175.900 0.063 0.000 1.113 397 Y CA 0.037 58.151 58.100 0.024 0.000 1.291 397 Y CB 1.063 39.525 38.460 0.003 0.000 1.175 397 Y HN 0.348 nan 8.280 nan 0.000 0.534 398 G N 0.779 109.667 108.800 0.147 0.000 2.179 398 G HA2 -0.395 3.576 3.960 0.017 0.000 0.260 398 G HA3 -0.395 3.576 3.960 0.017 0.000 0.260 398 G C 0.458 175.437 174.900 0.132 0.000 0.977 398 G CA 0.126 45.309 45.100 0.139 0.000 0.641 398 G HN 0.499 nan 8.290 nan 0.000 0.533 399 N N -0.327 118.448 118.700 0.125 0.000 2.688 399 N HA -0.126 4.624 4.740 0.017 0.000 0.258 399 N C -1.252 174.333 175.510 0.125 0.000 1.016 399 N CA 1.318 54.431 53.050 0.105 0.000 0.747 399 N CB -0.362 38.169 38.487 0.074 0.000 0.895 399 N HN 0.627 nan 8.380 nan 0.000 0.543 400 P HA 0.287 nan 4.420 nan 0.000 0.274 400 P C -2.683 174.705 177.300 0.146 0.000 1.246 400 P CA -1.161 62.060 63.100 0.203 0.000 0.795 400 P CB 0.202 32.080 31.700 0.297 0.000 1.006 401 P HA 0.160 nan 4.420 nan 0.000 0.267 401 P C -0.348 176.988 177.300 0.059 0.000 1.205 401 P CA 0.704 63.854 63.100 0.083 0.000 0.765 401 P CB 0.169 31.954 31.700 0.140 0.000 0.828 402 I N 3.978 124.503 120.570 -0.074 0.000 2.569 402 I HA 0.354 4.534 4.170 0.017 0.000 0.296 402 I C -0.485 175.473 176.117 -0.266 0.000 1.028 402 I CA -0.817 60.458 61.300 -0.042 0.000 1.082 402 I CB 1.530 39.550 38.000 0.032 0.000 1.264 402 I HN 0.340 nan 8.210 nan 0.000 0.429 403 Y N 4.681 125.027 120.300 0.076 0.000 2.361 403 Y HA 0.400 4.961 4.550 0.018 0.000 0.337 403 Y C 0.266 176.222 175.900 0.092 0.000 0.965 403 Y CA -0.858 57.285 58.100 0.070 0.000 1.091 403 Y CB 1.934 40.452 38.460 0.096 0.000 1.182 403 Y HN 0.229 nan 8.280 nan 0.000 0.450 404 I N 3.995 124.710 120.570 0.243 0.000 2.278 404 I HA 0.007 4.187 4.170 0.017 0.000 0.300 404 I C 1.332 177.552 176.117 0.172 0.000 1.174 404 I CA 0.087 61.505 61.300 0.196 0.000 1.347 404 I CB -0.500 37.647 38.000 0.246 0.000 1.473 404 I HN 0.751 nan 8.210 nan 0.000 0.595 405 T N 1.826 116.434 114.554 0.090 0.000 3.113 405 T HA 0.086 4.446 4.350 0.017 0.000 0.263 405 T C 0.576 175.254 174.700 -0.037 0.000 1.143 405 T CA 0.523 62.568 62.100 -0.092 0.000 1.090 405 T CB 0.081 68.809 68.868 -0.232 0.000 0.922 405 T HN 0.574 nan 8.240 nan 0.000 0.521 406 E N 0.619 120.810 120.200 -0.015 0.000 2.354 406 E HA 0.428 4.788 4.350 0.017 0.000 0.283 406 E C -1.422 175.053 176.600 -0.208 0.000 0.938 406 E CA -0.742 55.654 56.400 -0.006 0.000 0.777 406 E CB 1.701 31.335 29.700 -0.109 0.000 1.222 406 E HN 0.225 nan 8.360 nan 0.000 0.423 407 N N 1.845 120.459 118.700 -0.143 0.000 2.929 407 N HA 0.445 5.195 4.740 0.017 0.000 0.245 407 N C -1.270 174.360 175.510 0.200 0.000 1.081 407 N CA -0.050 52.903 53.050 -0.163 0.000 1.048 407 N CB 1.841 40.350 38.487 0.037 0.000 1.629 407 N HN 0.687 nan 8.380 nan 0.000 0.598 408 G N 1.708 110.683 108.800 0.291 0.000 2.325 408 G HA2 0.438 4.408 3.960 0.017 0.000 0.295 408 G HA3 0.438 4.408 3.960 0.017 0.000 0.295 408 G C -1.680 173.240 174.900 0.034 0.000 1.274 408 G CA -0.498 44.795 45.100 0.323 0.000 0.857 408 G HN 0.692 nan 8.290 nan 0.000 0.499 409 I N -2.654 117.832 120.570 -0.141 0.000 3.095 409 I HA 0.901 5.081 4.170 0.017 0.000 0.310 409 I C -0.019 175.648 176.117 -0.750 0.000 1.196 409 I CA -1.325 59.703 61.300 -0.453 0.000 0.985 409 I CB 2.408 40.012 38.000 -0.661 0.000 1.250 409 I HN 0.971 nan 8.210 nan 0.000 0.446 410 G N 1.745 109.863 108.800 -1.136 0.000 2.370 410 G HA2 0.448 4.418 3.960 0.017 0.000 0.317 410 G HA3 0.448 4.418 3.960 0.017 0.000 0.317 410 G C -1.260 173.304 174.900 -0.559 0.000 1.162 410 G CA -0.316 43.979 45.100 -1.341 0.000 0.922 410 G HN 0.626 nan 8.290 nan 0.000 0.454 411 D N 1.837 122.028 120.400 -0.349 0.000 2.325 411 D HA 0.200 4.851 4.640 0.017 0.000 0.251 411 D C 0.756 176.991 176.300 -0.109 0.000 1.196 411 D CA -0.018 53.875 54.000 -0.177 0.000 0.866 411 D CB 1.994 42.737 40.800 -0.095 0.000 1.101 411 D HN 0.070 nan 8.370 nan 0.000 0.476 412 V N 2.820 122.684 119.914 -0.083 0.000 2.655 412 V HA 0.056 4.186 4.120 0.017 0.000 0.300 412 V C 0.429 176.528 176.094 0.008 0.000 1.044 412 V CA 0.433 62.717 62.300 -0.026 0.000 1.095 412 V CB 1.031 32.846 31.823 -0.014 0.000 0.952 412 V HN 0.521 nan 8.190 nan 0.000 0.485 413 D N 2.622 123.044 120.400 0.036 0.000 2.319 413 D HA 0.364 5.015 4.640 0.017 0.000 0.237 413 D C -0.264 176.076 176.300 0.067 0.000 1.353 413 D CA -0.239 53.793 54.000 0.054 0.000 0.992 413 D CB 1.422 42.265 40.800 0.071 0.000 1.368 413 D HN 0.734 nan 8.370 nan 0.000 0.564 414 T N -0.187 114.402 114.554 0.059 0.000 2.927 414 T HA 0.397 4.758 4.350 0.017 0.000 0.286 414 T C 1.162 175.896 174.700 0.056 0.000 1.040 414 T CA -0.774 61.365 62.100 0.066 0.000 1.010 414 T CB 2.122 71.028 68.868 0.063 0.000 1.177 414 T HN 0.194 nan 8.240 nan 0.000 0.546 415 K N 0.032 120.467 120.400 0.058 0.000 2.057 415 K HA -0.122 4.208 4.320 0.017 0.000 0.206 415 K C 1.804 178.427 176.600 0.038 0.000 1.050 415 K CA 1.589 57.904 56.287 0.046 0.000 0.935 415 K CB -0.166 32.363 32.500 0.049 0.000 0.715 415 K HN 0.633 nan 8.250 nan 0.000 0.439 416 E N -0.253 119.971 120.200 0.040 0.000 2.106 416 E HA -0.052 4.308 4.350 0.017 0.000 0.192 416 E C 0.090 176.708 176.600 0.030 0.000 0.984 416 E CA 1.071 57.491 56.400 0.033 0.000 0.806 416 E CB 0.333 30.054 29.700 0.035 0.000 0.750 416 E HN 0.106 nan 8.360 nan 0.000 0.458 417 T N 2.636 117.210 114.554 0.033 0.000 3.410 417 T HA 0.227 4.588 4.350 0.017 0.000 0.328 417 T C -2.698 172.020 174.700 0.031 0.000 1.567 417 T CA -1.358 60.759 62.100 0.028 0.000 1.626 417 T CB 1.209 70.094 68.868 0.027 0.000 0.939 417 T HN -0.002 nan 8.240 nan 0.000 0.656 418 P HA 0.137 nan 4.420 nan 0.000 0.269 418 P C -0.407 176.912 177.300 0.032 0.000 1.209 418 P CA -0.519 62.602 63.100 0.035 0.000 0.776 418 P CB 1.368 33.086 31.700 0.030 0.000 0.876 419 L N 4.616 125.865 121.223 0.044 0.000 2.259 419 L HA 0.327 4.678 4.340 0.017 0.000 0.288 419 L C -2.158 174.732 176.870 0.034 0.000 1.051 419 L CA -2.225 52.638 54.840 0.038 0.000 0.824 419 L CB 1.034 43.126 42.059 0.056 0.000 1.206 419 L HN 0.218 nan 8.230 nan 0.000 0.429 420 P HA -0.032 nan 4.420 nan 0.000 0.265 420 P C 0.770 178.018 177.300 -0.088 0.000 1.187 420 P CA 0.129 63.212 63.100 -0.029 0.000 0.766 420 P CB 0.681 32.360 31.700 -0.036 0.000 0.820 421 M N 2.558 122.071 119.600 -0.144 0.000 2.108 421 M HA -0.296 4.194 4.480 0.017 0.000 0.257 421 M C 1.868 177.936 176.300 -0.386 0.000 1.071 421 M CA 1.994 57.050 55.300 -0.406 0.000 1.093 421 M CB -0.278 32.074 32.600 -0.415 0.000 1.345 421 M HN 0.457 nan 8.290 nan 0.000 0.403 422 E N -0.310 119.753 120.200 -0.230 0.000 2.058 422 E HA -0.237 4.124 4.350 0.017 0.000 0.194 422 E C 1.794 178.317 176.600 -0.128 0.000 0.997 422 E CA 1.555 57.854 56.400 -0.169 0.000 0.801 422 E CB -0.163 29.475 29.700 -0.103 0.000 0.746 422 E HN 0.673 nan 8.360 nan 0.000 0.450 423 A N 0.897 123.660 122.820 -0.095 0.000 1.930 423 A HA -0.011 4.320 4.320 0.017 0.000 0.217 423 A C 2.344 179.887 177.584 -0.069 0.000 1.175 423 A CA 1.539 53.545 52.037 -0.050 0.000 0.627 423 A CB -0.600 18.384 19.000 -0.026 0.000 0.815 423 A HN 0.411 nan 8.150 nan 0.000 0.443 424 A N -0.200 122.550 122.820 -0.116 0.000 1.933 424 A HA -0.009 4.321 4.320 0.017 0.000 0.218 424 A C 2.104 179.604 177.584 -0.139 0.000 1.175 424 A CA 1.426 53.407 52.037 -0.093 0.000 0.628 424 A CB -0.505 18.448 19.000 -0.077 0.000 0.814 424 A HN 0.469 nan 8.150 nan 0.000 0.444 425 L N -0.406 120.671 121.223 -0.244 0.000 2.179 425 L HA -0.041 4.310 4.340 0.017 0.000 0.208 425 L C 0.349 177.121 176.870 -0.164 0.000 1.096 425 L CA 0.425 55.146 54.840 -0.200 0.000 0.779 425 L CB -0.419 41.496 42.059 -0.240 0.000 0.922 425 L HN 0.292 nan 8.230 nan 0.000 0.443 426 N N 1.636 120.257 118.700 -0.130 0.000 3.331 426 N HA 0.012 4.762 4.740 0.017 0.000 0.303 426 N C -0.383 175.025 175.510 -0.170 0.000 1.326 426 N CA 0.062 53.022 53.050 -0.150 0.000 1.207 426 N CB -0.039 38.534 38.487 0.144 0.000 1.477 426 N HN 0.262 nan 8.380 nan 0.000 0.541 427 D N -0.344 119.906 120.400 -0.250 0.000 2.801 427 D HA -0.059 4.592 4.640 0.017 0.000 0.232 427 D C 0.625 176.815 176.300 -0.184 0.000 1.128 427 D CA -0.484 53.427 54.000 -0.149 0.000 1.003 427 D CB -0.402 40.339 40.800 -0.100 0.000 1.110 427 D HN 0.244 nan 8.370 nan 0.000 0.477 428 Y N 0.461 120.748 120.300 -0.022 0.000 2.352 428 Y HA -0.126 4.435 4.550 0.018 0.000 0.292 428 Y C 2.409 178.294 175.900 -0.025 0.000 1.136 428 Y CA 0.881 58.964 58.100 -0.029 0.000 1.227 428 Y CB -0.139 38.303 38.460 -0.030 0.000 0.991 428 Y HN 0.135 nan 8.280 nan 0.000 0.545 429 K N 1.008 121.471 120.400 0.105 0.000 2.002 429 K HA -0.195 4.136 4.320 0.017 0.000 0.209 429 K C 2.322 178.953 176.600 0.052 0.000 1.048 429 K CA 1.532 57.855 56.287 0.061 0.000 0.930 429 K CB -0.184 32.322 32.500 0.010 0.000 0.714 429 K HN 0.174 nan 8.250 nan 0.000 0.438 430 R N 0.147 120.647 120.500 -0.000 0.000 2.073 430 R HA -0.148 4.202 4.340 0.017 0.000 0.234 430 R C 2.203 178.549 176.300 0.077 0.000 1.134 430 R CA 1.635 57.741 56.100 0.009 0.000 0.952 430 R CB -0.545 29.738 30.300 -0.029 0.000 0.850 430 R HN 0.280 nan 8.270 nan 0.000 0.433 431 L N 1.675 122.898 121.223 -0.000 0.000 2.012 431 L HA -0.197 4.153 4.340 0.017 0.000 0.210 431 L C 1.788 178.585 176.870 -0.123 0.000 1.073 431 L CA 2.505 57.298 54.840 -0.079 0.000 0.748 431 L CB -0.910 41.066 42.059 -0.138 0.000 0.891 431 L HN 0.318 nan 8.230 nan 0.000 0.431 432 D N -2.058 118.326 120.400 -0.026 0.000 2.117 432 D HA -0.318 4.333 4.640 0.017 0.000 0.197 432 D C 2.177 178.510 176.300 0.055 0.000 0.987 432 D CA 1.636 55.623 54.000 -0.023 0.000 0.829 432 D CB -0.374 40.451 40.800 0.042 0.000 0.961 432 D HN 0.515 nan 8.370 nan 0.000 0.460 433 Y N 0.728 121.043 120.300 0.025 0.000 2.145 433 Y HA -0.114 4.446 4.550 0.017 0.000 0.286 433 Y C 2.072 178.099 175.900 0.211 0.000 1.145 433 Y CA 1.652 59.839 58.100 0.146 0.000 1.148 433 Y CB -0.312 38.219 38.460 0.119 0.000 0.981 433 Y HN 0.043 nan 8.280 nan 0.000 0.507 434 I N 0.224 120.989 120.570 0.325 0.000 2.179 434 I HA -0.374 3.806 4.170 0.017 0.000 0.242 434 I C 2.423 178.506 176.117 -0.057 0.000 1.088 434 I CA 1.809 63.235 61.300 0.210 0.000 1.357 434 I CB -0.592 37.537 38.000 0.214 0.000 1.051 434 I HN 0.353 nan 8.210 nan 0.000 0.409 435 Q N 0.371 120.012 119.800 -0.264 0.000 2.096 435 Q HA -0.226 4.124 4.340 0.017 0.000 0.204 435 Q C 2.380 178.264 176.000 -0.192 0.000 0.982 435 Q CA 1.530 57.080 55.803 -0.422 0.000 0.850 435 Q CB -0.186 28.168 28.738 -0.641 0.000 0.901 435 Q HN 0.477 nan 8.270 nan 0.000 0.422 436 R N -0.530 119.895 120.500 -0.126 0.000 2.075 436 R HA -0.123 4.227 4.340 0.017 0.000 0.232 436 R C 1.960 178.154 176.300 -0.177 0.000 1.126 436 R CA 1.388 57.411 56.100 -0.129 0.000 0.963 436 R CB -0.216 29.995 30.300 -0.148 0.000 0.858 436 R HN 0.391 nan 8.270 nan 0.000 0.435 437 H N 0.173 119.149 119.070 -0.158 0.000 2.389 437 H HA 0.008 4.574 4.556 0.017 0.000 0.299 437 H C 1.939 177.231 175.328 -0.059 0.000 1.081 437 H CA 1.354 57.347 56.048 -0.093 0.000 1.345 437 H CB -0.028 29.703 29.762 -0.052 0.000 1.393 437 H HN 0.102 nan 8.280 nan 0.000 0.520 438 I N 0.103 120.630 120.570 -0.072 0.000 2.226 438 I HA -0.274 3.907 4.170 0.017 0.000 0.245 438 I C 2.580 178.857 176.117 0.267 0.000 1.100 438 I CA 0.978 62.243 61.300 -0.059 0.000 1.374 438 I CB -0.327 37.536 38.000 -0.229 0.000 1.057 438 I HN 0.313 nan 8.210 nan 0.000 0.413 439 A N 0.304 123.234 122.820 0.184 0.000 1.908 439 A HA -0.228 4.103 4.320 0.017 0.000 0.218 439 A C 2.368 180.063 177.584 0.185 0.000 1.181 439 A CA 2.510 54.725 52.037 0.298 0.000 0.627 439 A CB -1.144 17.986 19.000 0.217 0.000 0.818 439 A HN 0.383 nan 8.150 nan 0.000 0.445 440 T N 0.524 115.118 114.554 0.068 0.000 2.759 440 T HA -0.101 4.259 4.350 0.017 0.000 0.269 440 T C 1.748 176.497 174.700 0.082 0.000 1.042 440 T CA 1.427 63.534 62.100 0.011 0.000 1.140 440 T CB -0.388 68.423 68.868 -0.095 0.000 0.864 440 T HN 0.393 nan 8.240 nan 0.000 0.455 441 L N 0.574 121.912 121.223 0.190 0.000 2.046 441 L HA -0.106 4.245 4.340 0.017 0.000 0.208 441 L C 2.655 179.652 176.870 0.212 0.000 1.077 441 L CA 1.173 56.176 54.840 0.273 0.000 0.747 441 L CB -0.480 41.840 42.059 0.435 0.000 0.896 441 L HN 0.173 nan 8.230 nan 0.000 0.432 442 K N 0.984 121.477 120.400 0.156 0.000 2.026 442 K HA -0.209 4.122 4.320 0.017 0.000 0.208 442 K C 1.842 178.367 176.600 -0.125 0.000 1.048 442 K CA 1.675 57.846 56.287 -0.193 0.000 0.929 442 K CB -0.183 32.164 32.500 -0.254 0.000 0.713 442 K HN 0.262 nan 8.250 nan 0.000 0.439 443 E N -0.306 119.858 120.200 -0.061 0.000 2.118 443 E HA -0.137 4.224 4.350 0.017 0.000 0.195 443 E C 1.974 178.548 176.600 -0.044 0.000 0.992 443 E CA 1.525 57.881 56.400 -0.073 0.000 0.804 443 E CB -0.042 29.626 29.700 -0.055 0.000 0.741 443 E HN 0.275 nan 8.360 nan 0.000 0.458 444 S N 0.573 116.271 115.700 -0.003 0.000 2.383 444 S HA -0.094 4.386 4.470 0.017 0.000 0.227 444 S C 1.997 176.608 174.600 0.019 0.000 1.026 444 S CA 0.672 58.881 58.200 0.016 0.000 0.981 444 S CB -0.116 63.114 63.200 0.050 0.000 0.818 444 S HN 0.207 nan 8.310 nan 0.000 0.472 445 I N 1.881 122.463 120.570 0.021 0.000 2.226 445 I HA -0.202 3.979 4.170 0.017 0.000 0.245 445 I C 1.832 177.935 176.117 -0.022 0.000 1.100 445 I CA 1.157 62.467 61.300 0.017 0.000 1.374 445 I CB -0.430 37.566 38.000 -0.007 0.000 1.057 445 I HN 0.169 nan 8.210 nan 0.000 0.413 446 D N 0.770 121.132 120.400 -0.063 0.000 2.218 446 D HA -0.096 4.554 4.640 0.017 0.000 0.204 446 D C 2.018 178.291 176.300 -0.045 0.000 0.976 446 D CA 1.129 55.086 54.000 -0.072 0.000 0.853 446 D CB -0.075 40.660 40.800 -0.109 0.000 0.939 446 D HN 0.349 nan 8.370 nan 0.000 0.481 447 L N -0.699 120.506 121.223 -0.031 0.000 2.591 447 L HA 0.194 4.545 4.340 0.017 0.000 0.228 447 L C 1.377 178.243 176.870 -0.006 0.000 1.133 447 L CA 0.279 55.107 54.840 -0.020 0.000 0.880 447 L CB 0.100 42.148 42.059 -0.017 0.000 1.033 447 L HN 0.099 nan 8.230 nan 0.000 0.450 448 G N -0.394 108.406 108.800 0.001 0.000 2.144 448 G HA2 -0.268 3.702 3.960 0.017 0.000 0.218 448 G HA3 -0.268 3.702 3.960 0.017 0.000 0.218 448 G C 0.352 175.270 174.900 0.031 0.000 0.988 448 G CA 0.282 45.390 45.100 0.014 0.000 0.659 448 G HN 0.310 nan 8.290 nan 0.000 0.522 449 S N -0.220 115.503 115.700 0.038 0.000 2.562 449 S HA 0.333 4.813 4.470 0.017 0.000 0.281 449 S C 1.073 175.717 174.600 0.074 0.000 1.333 449 S CA 0.371 58.605 58.200 0.056 0.000 1.052 449 S CB 0.730 63.970 63.200 0.067 0.000 0.884 449 S HN 0.389 nan 8.310 nan 0.000 0.506 450 N N 3.785 122.527 118.700 0.070 0.000 2.346 450 N HA 0.051 4.802 4.740 0.017 0.000 0.225 450 N C -0.210 175.325 175.510 0.042 0.000 1.144 450 N CA -0.152 52.938 53.050 0.067 0.000 0.837 450 N CB -0.256 38.271 38.487 0.066 0.000 1.069 450 N HN 0.432 nan 8.380 nan 0.000 0.487 451 V N 0.989 120.950 119.914 0.078 0.000 2.655 451 V HA 0.069 4.199 4.120 0.017 0.000 0.300 451 V C 0.545 176.653 176.094 0.023 0.000 1.044 451 V CA 0.507 62.834 62.300 0.045 0.000 1.095 451 V CB 1.171 33.101 31.823 0.177 0.000 0.952 451 V HN 0.312 nan 8.190 nan 0.000 0.485 452 Q N 4.993 124.517 119.800 -0.461 0.000 2.164 452 Q HA 0.380 4.731 4.340 0.017 0.000 0.226 452 Q C 0.404 175.504 176.000 -1.500 0.000 0.813 452 Q CA 0.736 56.087 55.803 -0.754 0.000 0.978 452 Q CB 1.586 29.917 28.738 -0.678 0.000 1.149 452 Q HN 0.957 nan 8.270 nan 0.000 0.489 453 G N 0.088 108.075 108.800 -1.355 0.000 2.576 453 G HA2 0.441 4.411 3.960 0.017 0.000 0.290 453 G HA3 0.441 4.411 3.960 0.017 0.000 0.290 453 G C -2.416 172.259 174.900 -0.375 0.000 1.442 453 G CA -0.568 43.879 45.100 -1.089 0.000 0.792 453 G HN -0.001 nan 8.290 nan 0.000 0.491 454 Y N -0.012 119.972 120.300 -0.526 0.000 2.396 454 Y HA 0.718 5.279 4.550 0.018 0.000 0.332 454 Y C -1.940 173.851 175.900 -0.182 0.000 1.034 454 Y CA -1.480 56.545 58.100 -0.125 0.000 1.057 454 Y CB 1.677 40.149 38.460 0.021 0.000 1.220 454 Y HN 0.415 nan 8.280 nan 0.000 0.440 455 F N 5.303 124.953 119.950 -0.500 0.000 2.403 455 F HA 0.675 5.212 4.527 0.017 0.000 0.355 455 F C 0.414 175.962 175.800 -0.420 0.000 1.119 455 F CA -0.834 56.984 58.000 -0.302 0.000 1.007 455 F CB 1.506 40.410 39.000 -0.160 0.000 1.194 455 F HN 0.729 nan 8.300 nan 0.000 0.443 456 A N 4.936 127.726 122.820 -0.050 0.000 2.522 456 A HA -0.035 4.296 4.320 0.017 0.000 0.256 456 A C -0.254 177.447 177.584 0.196 0.000 1.086 456 A CA -0.372 51.723 52.037 0.097 0.000 0.763 456 A CB 0.023 19.172 19.000 0.249 0.000 1.024 456 A HN 0.912 nan 8.150 nan 0.000 0.502 457 W N 3.423 124.768 121.300 0.074 0.000 2.368 457 W HA 0.356 5.025 4.660 0.016 0.000 0.316 457 W C -0.136 176.501 176.519 0.197 0.000 1.375 457 W CA 0.654 58.082 57.345 0.138 0.000 1.261 457 W CB 0.465 30.045 29.460 0.201 0.000 1.298 457 W HN 0.956 nan 8.180 nan 0.000 0.539 458 S N 5.214 120.318 115.700 -0.993 0.000 3.581 458 S HA -0.215 4.266 4.470 0.017 0.000 0.763 458 S C 0.567 174.967 174.600 -0.333 0.000 0.502 458 S CA 0.117 57.727 58.200 -0.982 0.000 1.470 458 S CB -1.165 61.487 63.200 -0.913 0.000 0.924 458 S HN 0.704 nan 8.310 nan 0.000 1.062 459 L N 4.042 125.137 121.223 -0.214 0.000 2.083 459 L HA 0.127 4.477 4.340 0.017 0.000 0.209 459 L C 0.527 177.344 176.870 -0.088 0.000 1.083 459 L CA 1.792 56.591 54.840 -0.069 0.000 0.752 459 L CB -0.052 42.003 42.059 -0.006 0.000 0.899 459 L HN 0.686 nan 8.230 nan 0.000 0.433 460 L N -0.541 120.602 121.223 -0.134 0.000 2.333 460 L HA 0.389 4.739 4.340 0.017 0.000 0.263 460 L C -0.782 176.032 176.870 -0.093 0.000 1.014 460 L CA -1.124 53.661 54.840 -0.093 0.000 0.820 460 L CB 1.458 43.473 42.059 -0.074 0.000 1.352 460 L HN -0.190 nan 8.230 nan 0.000 0.421 461 D N 2.138 122.509 120.400 -0.047 0.000 2.390 461 D HA 0.272 4.922 4.640 0.017 0.000 0.249 461 D C -0.553 175.754 176.300 0.011 0.000 1.144 461 D CA 0.304 54.298 54.000 -0.011 0.000 0.880 461 D CB 0.581 41.346 40.800 -0.058 0.000 1.182 461 D HN 0.664 nan 8.370 nan 0.000 0.451 462 N N 0.262 118.990 118.700 0.046 0.000 3.439 462 N HA 0.207 4.957 4.740 0.017 0.000 0.313 462 N C -0.929 174.550 175.510 -0.052 0.000 1.598 462 N CA -0.777 52.316 53.050 0.070 0.000 0.830 462 N CB 0.609 39.053 38.487 -0.071 0.000 1.849 462 N HN 0.177 nan 8.380 nan 0.000 0.598 463 F N 1.365 121.030 119.950 -0.475 0.000 2.538 463 F HA 0.145 4.683 4.527 0.018 0.000 0.371 463 F C 0.451 175.781 175.800 -0.783 0.000 1.087 463 F CA 0.136 57.547 58.000 -0.982 0.000 1.250 463 F CB 0.479 38.901 39.000 -0.963 0.000 1.110 463 F HN 0.319 nan 8.300 nan 0.000 0.570 464 E N 7.067 126.541 120.200 -1.211 0.000 2.947 464 E HA 0.069 4.430 4.350 0.017 0.000 0.229 464 E C -0.196 175.902 176.600 -0.837 0.000 1.158 464 E CA -0.129 55.771 56.400 -0.833 0.000 1.441 464 E CB -0.340 29.172 29.700 -0.314 0.000 1.414 464 E HN 0.864 nan 8.360 nan 0.000 0.432 465 W N 0.049 120.786 121.300 -0.939 0.000 2.152 465 W HA -0.437 4.233 4.660 0.016 0.000 0.285 465 W C 1.512 177.914 176.519 -0.195 0.000 1.275 465 W CA 0.964 57.991 57.345 -0.530 0.000 1.220 465 W CB -1.859 27.384 29.460 -0.362 0.000 0.889 465 W HN 0.423 nan 8.180 nan 0.000 0.529 466 F N -0.042 120.288 119.950 0.633 0.000 2.408 466 F HA 0.281 4.818 4.527 0.017 0.000 0.300 466 F C 1.762 177.690 175.800 0.214 0.000 1.090 466 F CA 1.163 59.459 58.000 0.493 0.000 1.427 466 F CB -1.579 37.736 39.000 0.525 0.000 1.070 466 F HN 0.202 nan 8.300 nan 0.000 0.549 467 A N 0.416 123.105 122.820 -0.219 0.000 2.251 467 A HA 0.497 4.827 4.320 0.017 0.000 0.209 467 A C 2.053 179.518 177.584 -0.198 0.000 1.187 467 A CA 0.585 52.555 52.037 -0.111 0.000 0.823 467 A CB -1.363 17.529 19.000 -0.179 0.000 0.846 467 A HN 0.826 nan 8.150 nan 0.000 0.486 468 G N -0.099 108.401 108.800 -0.501 0.000 2.651 468 G HA2 -0.356 3.614 3.960 0.017 0.000 0.315 468 G HA3 -0.356 3.614 3.960 0.017 0.000 0.315 468 G C 0.290 174.755 174.900 -0.724 0.000 1.258 468 G CA 0.935 45.607 45.100 -0.715 0.000 1.002 468 G HN 0.584 nan 8.290 nan 0.000 0.551 469 F N 2.270 122.180 119.950 -0.066 0.000 2.684 469 F HA 0.332 4.869 4.527 0.017 0.000 0.298 469 F C 2.438 178.236 175.800 -0.003 0.000 1.120 469 F CA 0.909 58.896 58.000 -0.022 0.000 1.332 469 F CB 0.465 39.487 39.000 0.037 0.000 0.986 469 F HN 0.500 nan 8.300 nan 0.000 0.524 470 T N -3.294 111.322 114.554 0.103 0.000 3.160 470 T HA 0.116 4.476 4.350 0.017 0.000 0.257 470 T C 0.445 175.192 174.700 0.079 0.000 1.147 470 T CA 0.430 62.589 62.100 0.099 0.000 1.064 470 T CB -0.180 68.743 68.868 0.091 0.000 0.949 470 T HN 0.235 nan 8.240 nan 0.000 0.526 471 E N 0.466 120.715 120.200 0.082 0.000 2.308 471 E HA 0.450 4.811 4.350 0.017 0.000 0.275 471 E C -1.073 175.587 176.600 0.101 0.000 0.890 471 E CA -0.819 55.619 56.400 0.063 0.000 0.754 471 E CB 2.101 31.862 29.700 0.101 0.000 1.207 471 E HN 0.172 nan 8.360 nan 0.000 0.426 472 R N 2.377 122.892 120.500 0.025 0.000 2.239 472 R HA 0.254 4.605 4.340 0.017 0.000 0.332 472 R C -0.281 176.018 176.300 -0.001 0.000 0.988 472 R CA -0.183 55.951 56.100 0.058 0.000 0.859 472 R CB 0.603 30.941 30.300 0.062 0.000 1.148 472 R HN 0.600 nan 8.270 nan 0.000 0.482 473 Y N 0.500 120.805 120.300 0.009 0.000 2.462 473 Y HA 0.179 4.740 4.550 0.018 0.000 0.261 473 Y C 1.627 177.492 175.900 -0.059 0.000 1.146 473 Y CA -0.072 58.038 58.100 0.017 0.000 1.283 473 Y CB 0.876 39.401 38.460 0.108 0.000 1.090 473 Y HN 0.662 nan 8.280 nan 0.000 0.526 474 G N 0.601 109.436 108.800 0.058 0.000 2.569 474 G HA2 0.278 4.248 3.960 0.017 0.000 0.249 474 G HA3 0.278 4.248 3.960 0.017 0.000 0.249 474 G C 0.992 175.911 174.900 0.031 0.000 1.216 474 G CA -0.317 44.781 45.100 -0.003 0.000 0.845 474 G HN 0.425 nan 8.290 nan 0.000 0.568 475 I N -1.536 119.050 120.570 0.026 0.000 3.603 475 I HA 0.281 4.461 4.170 0.017 0.000 0.297 475 I C -0.230 175.918 176.117 0.052 0.000 1.269 475 I CA -0.029 61.300 61.300 0.049 0.000 1.361 475 I CB 0.106 38.146 38.000 0.067 0.000 1.063 475 I HN 0.003 nan 8.210 nan 0.000 0.448 476 V N 1.407 121.349 119.914 0.047 0.000 2.487 476 V HA 0.290 4.420 4.120 0.017 0.000 0.298 476 V C -0.856 175.311 176.094 0.122 0.000 1.028 476 V CA -0.702 61.641 62.300 0.071 0.000 0.860 476 V CB 1.573 33.405 31.823 0.015 0.000 0.991 476 V HN 0.195 nan 8.190 nan 0.000 0.427 477 Y N 4.888 125.220 120.300 0.053 0.000 2.359 477 Y HA 0.513 5.074 4.550 0.018 0.000 0.330 477 Y C -0.129 175.835 175.900 0.106 0.000 1.143 477 Y CA 0.007 58.153 58.100 0.077 0.000 1.318 477 Y CB 1.316 39.831 38.460 0.092 0.000 1.234 477 Y HN 0.384 nan 8.280 nan 0.000 0.522 478 V N 6.513 126.175 119.914 -0.420 0.000 2.350 478 V HA 0.131 4.262 4.120 0.017 0.000 0.285 478 V C -0.739 175.049 176.094 -0.512 0.000 1.014 478 V CA -0.938 61.182 62.300 -0.299 0.000 0.831 478 V CB 1.334 33.044 31.823 -0.189 0.000 1.000 478 V HN 0.706 nan 8.190 nan 0.000 0.433 479 D N 4.353 124.651 120.400 -0.169 0.000 2.453 479 D HA 0.196 4.846 4.640 0.017 0.000 0.223 479 D C 1.341 177.596 176.300 -0.075 0.000 1.183 479 D CA -0.123 53.840 54.000 -0.061 0.000 0.933 479 D CB 0.576 41.541 40.800 0.276 0.000 1.038 479 D HN 0.398 nan 8.370 nan 0.000 0.513 480 R N 2.186 122.586 120.500 -0.166 0.000 2.193 480 R HA -0.076 4.275 4.340 0.017 0.000 0.229 480 R C 1.429 177.666 176.300 -0.104 0.000 1.110 480 R CA 0.934 56.934 56.100 -0.165 0.000 0.988 480 R CB 0.068 30.193 30.300 -0.293 0.000 0.871 480 R HN 0.513 nan 8.270 nan 0.000 0.458 481 N N 0.134 118.795 118.700 -0.065 0.000 2.142 481 N HA -0.118 4.632 4.740 0.017 0.000 0.186 481 N C 1.034 176.537 175.510 -0.011 0.000 1.023 481 N CA 0.617 53.647 53.050 -0.033 0.000 0.852 481 N CB 0.002 38.484 38.487 -0.009 0.000 0.998 481 N HN 0.247 nan 8.380 nan 0.000 0.424 482 N N 0.354 119.063 118.700 0.015 0.000 2.318 482 N HA 0.059 4.810 4.740 0.017 0.000 0.283 482 N C -0.688 174.823 175.510 0.002 0.000 1.306 482 N CA -0.297 52.771 53.050 0.030 0.000 0.941 482 N CB 0.342 38.883 38.487 0.090 0.000 1.059 482 N HN 0.019 nan 8.380 nan 0.000 0.496 483 N N -0.026 118.674 118.700 0.000 0.000 3.209 483 N HA 0.236 4.987 4.740 0.017 0.000 0.309 483 N C -1.117 174.376 175.510 -0.029 0.000 1.384 483 N CA -0.074 52.963 53.050 -0.020 0.000 1.173 483 N CB 0.060 38.532 38.487 -0.025 0.000 1.460 483 N HN 0.388 nan 8.380 nan 0.000 0.534 484 C N -0.170 119.109 119.300 -0.035 0.000 4.356 484 C HA -0.183 4.287 4.460 0.017 0.000 0.296 484 C C 0.651 175.609 174.990 -0.053 0.000 1.424 484 C CA 0.408 59.395 59.018 -0.052 0.000 2.000 484 C CB -3.034 24.679 27.740 -0.045 0.000 1.262 484 C HN 0.550 nan 8.230 nan 0.000 0.789 485 T N 0.985 115.520 114.554 -0.032 0.000 2.928 485 T HA 0.258 4.619 4.350 0.017 0.000 0.305 485 T C 0.470 175.064 174.700 -0.176 0.000 1.035 485 T CA 0.400 62.427 62.100 -0.122 0.000 1.145 485 T CB 0.476 69.288 68.868 -0.093 0.000 0.963 485 T HN 0.454 nan 8.240 nan 0.000 0.545 486 R N 1.583 121.894 120.500 -0.316 0.000 2.474 486 R HA 0.542 4.893 4.340 0.017 0.000 0.295 486 R C -1.229 174.818 176.300 -0.422 0.000 0.980 486 R CA -0.411 55.556 56.100 -0.222 0.000 0.934 486 R CB 0.807 31.021 30.300 -0.144 0.000 1.101 486 R HN 0.603 nan 8.270 nan 0.000 0.469 487 Y N 1.436 121.791 120.300 0.093 0.000 2.386 487 Y HA 0.346 4.906 4.550 0.018 0.000 0.334 487 Y C 0.012 175.948 175.900 0.060 0.000 1.002 487 Y CA -0.899 57.245 58.100 0.073 0.000 1.068 487 Y CB 1.608 40.120 38.460 0.087 0.000 1.203 487 Y HN 0.272 nan 8.280 nan 0.000 0.443 488 M N 4.065 123.752 119.600 0.145 0.000 2.238 488 M HA 0.152 4.642 4.480 0.017 0.000 0.350 488 M C -0.123 176.218 176.300 0.069 0.000 1.321 488 M CA 0.476 55.826 55.300 0.082 0.000 1.097 488 M CB 0.499 33.123 32.600 0.039 0.000 1.713 488 M HN 0.642 nan 8.290 nan 0.000 0.455 489 K N 1.678 122.106 120.400 0.047 0.000 2.127 489 K HA 0.150 4.480 4.320 0.017 0.000 0.240 489 K C 0.881 177.454 176.600 -0.044 0.000 1.024 489 K CA -0.913 55.367 56.287 -0.011 0.000 0.918 489 K CB 0.723 33.221 32.500 -0.005 0.000 1.108 489 K HN 0.484 nan 8.250 nan 0.000 0.485 490 E N 0.741 120.859 120.200 -0.137 0.000 2.118 490 E HA -0.190 4.171 4.350 0.017 0.000 0.195 490 E C 1.976 178.539 176.600 -0.062 0.000 0.992 490 E CA 1.830 58.126 56.400 -0.173 0.000 0.804 490 E CB -0.357 29.034 29.700 -0.515 0.000 0.741 490 E HN 0.686 nan 8.360 nan 0.000 0.458 491 S N 0.991 116.658 115.700 -0.056 0.000 2.359 491 S HA -0.127 4.353 4.470 0.017 0.000 0.224 491 S C 2.272 176.955 174.600 0.138 0.000 1.035 491 S CA 1.373 59.610 58.200 0.060 0.000 1.018 491 S CB -0.375 62.853 63.200 0.048 0.000 0.876 491 S HN 0.273 nan 8.310 nan 0.000 0.448 492 A N 2.362 125.228 122.820 0.076 0.000 1.902 492 A HA -0.056 4.275 4.320 0.017 0.000 0.217 492 A C 2.275 179.889 177.584 0.050 0.000 1.181 492 A CA 1.599 53.674 52.037 0.063 0.000 0.623 492 A CB -0.625 18.398 19.000 0.038 0.000 0.818 492 A HN 0.610 nan 8.150 nan 0.000 0.443 493 K N -1.936 118.494 120.400 0.051 0.000 2.097 493 K HA -0.204 4.127 4.320 0.017 0.000 0.206 493 K C 1.800 178.436 176.600 0.060 0.000 1.049 493 K CA 1.581 57.893 56.287 0.041 0.000 0.933 493 K CB -0.250 32.274 32.500 0.039 0.000 0.717 493 K HN 0.750 nan 8.250 nan 0.000 0.442 494 W N 1.640 122.919 121.300 -0.034 0.000 2.418 494 W HA -0.066 4.604 4.660 0.017 0.000 0.292 494 W C 1.407 177.917 176.519 -0.015 0.000 1.213 494 W CA 0.903 58.232 57.345 -0.026 0.000 1.283 494 W CB -0.170 29.261 29.460 -0.048 0.000 1.119 494 W HN -0.102 nan 8.180 nan 0.000 0.542 495 L N 1.027 122.184 121.223 -0.110 0.000 2.083 495 L HA -0.237 4.114 4.340 0.017 0.000 0.209 495 L C 2.678 179.391 176.870 -0.261 0.000 1.083 495 L CA 1.967 56.622 54.840 -0.308 0.000 0.752 495 L CB -0.923 41.115 42.059 -0.034 0.000 0.899 495 L HN -0.013 nan 8.230 nan 0.000 0.433 496 K N 0.480 120.786 120.400 -0.156 0.000 2.002 496 K HA -0.271 4.059 4.320 0.017 0.000 0.209 496 K C 2.071 178.561 176.600 -0.184 0.000 1.048 496 K CA 1.899 58.110 56.287 -0.127 0.000 0.930 496 K CB -0.109 32.346 32.500 -0.075 0.000 0.714 496 K HN 0.288 nan 8.250 nan 0.000 0.438 497 E N -0.162 119.903 120.200 -0.225 0.000 2.038 497 E HA -0.243 4.117 4.350 0.017 0.000 0.195 497 E C 1.958 178.356 176.600 -0.338 0.000 1.000 497 E CA 1.480 57.736 56.400 -0.239 0.000 0.803 497 E CB -0.315 29.260 29.700 -0.207 0.000 0.750 497 E HN 0.406 nan 8.360 nan 0.000 0.448 498 F N 1.682 121.161 119.950 -0.785 0.000 2.065 498 F HA -0.236 4.301 4.527 0.017 0.000 0.298 498 F C 1.789 177.255 175.800 -0.557 0.000 1.112 498 F CA 2.418 59.902 58.000 -0.860 0.000 1.212 498 F CB -0.396 37.682 39.000 -1.537 0.000 0.975 498 F HN 0.059 nan 8.300 nan 0.000 0.476 499 N N -1.161 117.328 118.700 -0.351 0.000 2.188 499 N HA -0.132 4.619 4.740 0.017 0.000 0.184 499 N C 1.295 176.656 175.510 -0.249 0.000 1.018 499 N CA 1.556 54.427 53.050 -0.300 0.000 0.858 499 N CB -0.180 38.238 38.487 -0.115 0.000 0.989 499 N HN 0.428 nan 8.380 nan 0.000 0.426 500 T N -2.258 112.169 114.554 -0.211 0.000 3.105 500 T HA 0.489 4.850 4.350 0.017 0.000 0.253 500 T C 0.627 175.234 174.700 -0.154 0.000 1.047 500 T CA -0.531 61.478 62.100 -0.151 0.000 0.944 500 T CB 0.120 68.923 68.868 -0.109 0.000 1.016 500 T HN 0.123 nan 8.240 nan 0.000 0.544 501 A N 0.000 122.693 122.820 -0.211 0.000 2.254 501 A HA 0.000 4.330 4.320 0.017 0.000 0.244 501 A CA 0.000 51.932 52.037 -0.174 0.000 0.836 501 A CB 0.000 18.864 19.000 -0.227 0.000 0.831 501 A HN 0.000 nan 8.150 nan 0.000 0.486