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 3m6a_1_C DATA FIRST_RESID 246 DATA SEQUENCE TGEVQTLTEK IEEAGMPDHV KETALKELNR YEKIPSSSAE SSVIRNYIDW DATA SEQUENCE LVALPWTDET DDKLDLKEAG RLLDEEHHGL EKVKERILEY LAVQKLTKSL DATA SEQUENCE KGPILCLAGP PGVGKTSLAK SIAKSLGRKF VRISLGGXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXRII QGMKKAGKLN PVFLLDEIDK MSXXXXXXXX XAMLEVLDPE DATA SEQUENCE QNSSFSDHYI EETFDLSKVL FIATANNLAT IPGPLRDRME IINIAGYTEI DATA SEQUENCE EKLEIVKDHL LPKQIKEHGL KKSNLQLRDQ AILDIIRYYT REAGVRSLER DATA SEQUENCE QLAAICRKAA KAIVAEERKR ITVTEKNLQD FIGKRIFRYG QAETEDQVGV DATA SEQUENCE VTGLAYTTVG GDTLSIEVSL SPGKGKLILT GKLGDVMRES AQAAFSYVRS DATA SEQUENCE KTEELGIEPD FHEKYDIHIH VPEGAVPKDG PAAGITMATA LVSALTGRAV DATA SEQUENCE SREVGMTGEI TLRGRVLPIG GLKEKALGAH RAGLTTIIAP KDNEKDIEDI DATA SEQUENCE PESVREGLTF ILASHLDEVL EHALV 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 246 T HA 0.000 nan 4.350 nan 0.000 0.228 246 T C 0.000 174.708 174.700 0.013 0.000 1.109 246 T CA 0.000 62.107 62.100 0.011 0.000 1.349 246 T CB 0.000 68.875 68.868 0.011 0.000 0.612 247 G N 1.496 110.303 108.800 0.013 0.000 2.797 247 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.686 247 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.686 247 G C -0.166 174.744 174.900 0.017 0.000 1.452 247 G CA 0.133 45.242 45.100 0.015 0.000 0.986 247 G HN 0.652 nan 8.290 nan 0.000 0.595 248 E N 0.096 120.307 120.200 0.018 0.000 2.405 248 E HA 0.019 4.367 4.350 -0.003 0.000 0.194 248 E C 2.268 178.882 176.600 0.024 0.000 1.149 248 E CA 0.594 57.006 56.400 0.021 0.000 0.933 248 E CB -0.144 29.569 29.700 0.021 0.000 1.028 248 E HN 0.869 nan 8.360 nan 0.000 0.487 249 V N -1.595 118.333 119.914 0.023 0.000 3.510 249 V HA -0.141 3.977 4.120 -0.003 0.000 0.270 249 V C 1.580 177.689 176.094 0.024 0.000 1.201 249 V CA 1.272 63.586 62.300 0.025 0.000 1.166 249 V CB -0.603 31.233 31.823 0.022 0.000 0.825 249 V HN 0.305 nan 8.190 nan 0.000 0.484 250 Q N -1.266 118.548 119.800 0.023 0.000 2.459 250 Q HA 0.075 4.413 4.340 -0.003 0.000 0.260 250 Q C 1.882 177.898 176.000 0.026 0.000 0.828 250 Q CA 0.702 56.519 55.803 0.023 0.000 0.987 250 Q CB -0.434 28.316 28.738 0.019 0.000 1.216 250 Q HN 0.328 nan 8.270 nan 0.000 0.558 251 T N 2.339 116.908 114.554 0.026 0.000 2.680 251 T HA -0.174 4.174 4.350 -0.003 0.000 0.268 251 T C 1.698 176.418 174.700 0.033 0.000 1.033 251 T CA 1.930 64.047 62.100 0.028 0.000 1.152 251 T CB -0.208 68.676 68.868 0.027 0.000 0.859 251 T HN 0.205 nan 8.240 nan 0.000 0.452 252 L N 0.438 121.683 121.223 0.036 0.000 2.116 252 L HA 0.013 4.352 4.340 -0.003 0.000 0.200 252 L C 3.144 180.039 176.870 0.043 0.000 1.084 252 L CA 1.362 56.229 54.840 0.044 0.000 0.766 252 L CB -1.530 40.558 42.059 0.048 0.000 0.930 252 L HN 0.324 nan 8.230 nan 0.000 0.453 253 T N -2.031 112.546 114.554 0.038 0.000 2.653 253 T HA -0.290 4.058 4.350 -0.003 0.000 0.267 253 T C 1.704 176.422 174.700 0.029 0.000 1.037 253 T CA 1.711 63.831 62.100 0.033 0.000 1.159 253 T CB -0.520 68.365 68.868 0.029 0.000 0.859 253 T HN 0.220 nan 8.240 nan 0.000 0.449 254 E N 1.671 121.888 120.200 0.028 0.000 2.021 254 E HA -0.124 4.224 4.350 -0.003 0.000 0.200 254 E C 2.239 178.856 176.600 0.028 0.000 1.015 254 E CA 1.495 57.910 56.400 0.025 0.000 0.824 254 E CB -0.370 29.344 29.700 0.024 0.000 0.762 254 E HN 0.649 nan 8.360 nan 0.000 0.454 255 K N 0.340 120.761 120.400 0.034 0.000 2.574 255 K HA -0.009 4.309 4.320 -0.003 0.000 0.193 255 K C 2.077 178.705 176.600 0.046 0.000 1.035 255 K CA 0.230 56.541 56.287 0.041 0.000 0.982 255 K CB -0.039 32.489 32.500 0.047 0.000 0.795 255 K HN 0.174 nan 8.250 nan 0.000 0.491 256 I N 0.521 121.115 120.570 0.040 0.000 2.339 256 I HA -0.167 4.001 4.170 -0.003 0.000 0.245 256 I C 2.375 178.498 176.117 0.011 0.000 1.096 256 I CA 0.831 62.153 61.300 0.037 0.000 1.408 256 I CB -0.115 37.907 38.000 0.036 0.000 1.092 256 I HN 0.162 nan 8.210 nan 0.000 0.423 257 E N 2.143 122.346 120.200 0.005 0.000 2.516 257 E HA -0.149 4.199 4.350 -0.003 0.000 0.199 257 E C 0.793 177.389 176.600 -0.006 0.000 1.069 257 E CA 0.024 56.417 56.400 -0.011 0.000 0.876 257 E CB 0.031 29.729 29.700 -0.003 0.000 0.843 257 E HN 0.444 nan 8.360 nan 0.000 0.530 258 E N -0.502 119.704 120.200 0.011 0.000 2.485 258 E HA -0.103 4.245 4.350 -0.003 0.000 0.266 258 E C 0.948 177.557 176.600 0.014 0.000 1.090 258 E CA 0.412 56.824 56.400 0.020 0.000 0.987 258 E CB 0.709 30.431 29.700 0.037 0.000 0.974 258 E HN 0.109 nan 8.360 nan 0.000 0.455 259 A N 3.904 126.737 122.820 0.022 0.000 1.927 259 A HA -0.140 4.178 4.320 -0.003 0.000 0.220 259 A C 1.299 178.904 177.584 0.035 0.000 1.185 259 A CA 1.758 53.809 52.037 0.023 0.000 0.639 259 A CB -1.226 17.792 19.000 0.031 0.000 0.820 259 A HN 0.684 nan 8.150 nan 0.000 0.451 260 G N -2.662 106.177 108.800 0.065 0.000 2.441 260 G HA2 0.398 4.356 3.960 -0.003 0.000 0.243 260 G HA3 0.398 4.356 3.960 -0.003 0.000 0.243 260 G C 0.117 175.067 174.900 0.084 0.000 1.281 260 G CA 0.249 45.424 45.100 0.125 0.000 0.854 260 G HN 0.738 nan 8.290 nan 0.000 0.560 261 M N 1.257 120.908 119.600 0.085 0.000 2.995 261 M HA -0.138 4.340 4.480 -0.003 0.000 0.191 261 M C -2.269 173.810 176.300 -0.369 0.000 1.069 261 M CA -0.017 55.116 55.300 -0.279 0.000 0.748 261 M CB -1.098 31.416 32.600 -0.144 0.000 1.622 261 M HN 0.469 nan 8.290 nan 0.000 0.747 262 P HA 0.039 nan 4.420 nan 0.000 0.213 262 P C 0.162 177.200 177.300 -0.437 0.000 1.176 262 P CA 0.722 63.652 63.100 -0.283 0.000 0.894 262 P CB 0.168 31.812 31.700 -0.093 0.000 0.771 263 D N -0.809 119.368 120.400 -0.371 0.000 2.648 263 D HA -0.094 4.544 4.640 -0.003 0.000 0.229 263 D C 0.797 176.898 176.300 -0.331 0.000 1.119 263 D CA 0.871 54.717 54.000 -0.258 0.000 0.850 263 D CB 0.159 40.779 40.800 -0.300 0.000 1.169 263 D HN 0.238 nan 8.370 nan 0.000 0.489 264 H N 1.228 120.200 119.070 -0.163 0.000 2.547 264 H HA 0.088 4.642 4.556 -0.003 0.000 0.272 264 H C 1.979 177.247 175.328 -0.100 0.000 0.971 264 H CA 0.084 56.058 56.048 -0.123 0.000 1.245 264 H CB 0.064 29.779 29.762 -0.079 0.000 1.440 264 H HN 0.211 nan 8.280 nan 0.000 0.540 265 V N 1.670 121.601 119.914 0.027 0.000 2.546 265 V HA -0.325 3.793 4.120 -0.003 0.000 0.254 265 V C 2.119 178.207 176.094 -0.010 0.000 1.076 265 V CA 2.418 64.723 62.300 0.009 0.000 1.087 265 V CB -0.469 31.358 31.823 0.008 0.000 0.674 265 V HN 0.609 nan 8.190 nan 0.000 0.470 266 K N 0.332 120.680 120.400 -0.086 0.000 2.141 266 K HA -0.008 4.310 4.320 -0.003 0.000 0.202 266 K C 2.044 178.602 176.600 -0.069 0.000 1.045 266 K CA 0.971 57.209 56.287 -0.081 0.000 0.971 266 K CB -0.421 31.939 32.500 -0.233 0.000 0.795 266 K HN 0.301 nan 8.250 nan 0.000 0.459 267 E N 0.947 121.065 120.200 -0.137 0.000 2.219 267 E HA -0.183 4.165 4.350 -0.003 0.000 0.198 267 E C 1.138 177.722 176.600 -0.026 0.000 0.998 267 E CA 1.802 58.139 56.400 -0.106 0.000 0.818 267 E CB -0.117 29.481 29.700 -0.171 0.000 0.741 267 E HN 0.453 nan 8.360 nan 0.000 0.477 268 T N 0.410 114.962 114.554 -0.002 0.000 2.555 268 T HA -0.232 4.116 4.350 -0.003 0.000 0.264 268 T C 1.886 176.605 174.700 0.031 0.000 1.083 268 T CA 1.725 63.837 62.100 0.021 0.000 1.179 268 T CB -0.538 68.346 68.868 0.028 0.000 0.863 268 T HN 0.355 nan 8.240 nan 0.000 0.412 269 A N 0.873 123.720 122.820 0.045 0.000 2.139 269 A HA -0.014 4.304 4.320 -0.003 0.000 0.221 269 A C 2.199 179.826 177.584 0.072 0.000 1.159 269 A CA 1.100 53.177 52.037 0.066 0.000 0.662 269 A CB -0.909 18.154 19.000 0.104 0.000 0.796 269 A HN 0.471 nan 8.150 nan 0.000 0.463 270 L N -0.961 120.297 121.223 0.059 0.000 1.925 270 L HA -0.136 4.202 4.340 -0.003 0.000 0.214 270 L C 2.528 179.430 176.870 0.053 0.000 1.091 270 L CA 1.803 56.682 54.840 0.064 0.000 0.768 270 L CB -0.654 41.421 42.059 0.026 0.000 0.887 270 L HN 0.369 nan 8.230 nan 0.000 0.433 271 K N 0.187 120.608 120.400 0.034 0.000 2.286 271 K HA -0.214 4.104 4.320 -0.003 0.000 0.203 271 K C 1.765 178.393 176.600 0.046 0.000 1.045 271 K CA 1.300 57.608 56.287 0.036 0.000 0.935 271 K CB 0.075 32.588 32.500 0.023 0.000 0.737 271 K HN 0.321 nan 8.250 nan 0.000 0.460 272 E N 0.581 120.809 120.200 0.046 0.000 2.000 272 E HA -0.206 4.143 4.350 -0.003 0.000 0.199 272 E C 1.805 178.463 176.600 0.098 0.000 1.011 272 E CA 1.528 57.961 56.400 0.055 0.000 0.836 272 E CB -0.178 29.550 29.700 0.046 0.000 0.778 272 E HN 0.283 nan 8.360 nan 0.000 0.462 273 L N 1.640 122.910 121.223 0.078 0.000 2.642 273 L HA -0.134 4.204 4.340 -0.003 0.000 0.236 273 L C 2.118 179.042 176.870 0.091 0.000 1.169 273 L CA 0.033 54.920 54.840 0.079 0.000 0.851 273 L CB -0.473 41.492 42.059 -0.156 0.000 0.968 273 L HN 0.224 nan 8.230 nan 0.000 0.453 274 N N 1.312 120.067 118.700 0.091 0.000 2.240 274 N HA -0.110 4.628 4.740 -0.003 0.000 0.187 274 N C 1.498 177.069 175.510 0.102 0.000 1.042 274 N CA 1.007 54.107 53.050 0.083 0.000 0.861 274 N CB 0.041 38.564 38.487 0.061 0.000 1.026 274 N HN 0.080 nan 8.380 nan 0.000 0.441 275 R N 0.061 120.608 120.500 0.079 0.000 2.500 275 R HA -0.097 4.241 4.340 -0.003 0.000 0.212 275 R C 0.515 176.853 176.300 0.064 0.000 1.330 275 R CA -0.047 56.087 56.100 0.056 0.000 1.262 275 R CB -0.482 29.834 30.300 0.026 0.000 0.998 275 R HN 0.371 nan 8.270 nan 0.000 0.484 276 Y N 0.793 121.084 120.300 -0.015 0.000 3.287 276 Y HA -0.111 4.437 4.550 -0.003 0.000 0.222 276 Y C 0.698 176.588 175.900 -0.016 0.000 0.849 276 Y CA 1.098 59.184 58.100 -0.022 0.000 0.934 276 Y CB 0.422 38.861 38.460 -0.034 0.000 1.133 276 Y HN -0.024 nan 8.280 nan 0.000 0.522 277 E N 0.785 121.221 120.200 0.393 0.000 3.351 277 E HA 0.087 4.435 4.350 -0.003 0.000 0.220 277 E C 0.489 177.177 176.600 0.146 0.000 1.150 277 E CA -0.199 56.321 56.400 0.199 0.000 1.359 277 E CB 0.818 30.674 29.700 0.260 0.000 1.365 277 E HN 0.210 nan 8.360 nan 0.000 0.434 278 K N 0.800 121.260 120.400 0.100 0.000 2.360 278 K HA -0.061 4.257 4.320 -0.003 0.000 0.201 278 K C 0.287 176.915 176.600 0.046 0.000 1.046 278 K CA 0.780 57.105 56.287 0.062 0.000 0.940 278 K CB -0.035 32.493 32.500 0.047 0.000 0.748 278 K HN 0.333 nan 8.250 nan 0.000 0.465 279 I N 2.511 123.106 120.570 0.042 0.000 2.312 279 I HA 0.209 4.377 4.170 -0.003 0.000 0.291 279 I C -1.960 174.180 176.117 0.039 0.000 1.031 279 I CA -2.139 59.178 61.300 0.028 0.000 1.293 279 I CB 1.120 39.126 38.000 0.011 0.000 1.403 279 I HN 0.037 nan 8.210 nan 0.000 0.484 280 P HA 0.383 nan 4.420 nan 0.000 0.340 280 P C -0.053 177.262 177.300 0.024 0.000 1.299 280 P CA -0.418 62.696 63.100 0.024 0.000 0.813 280 P CB 0.400 32.110 31.700 0.018 0.000 1.911 281 S N -0.557 115.153 115.700 0.018 0.000 2.695 281 S HA 0.008 4.476 4.470 -0.003 0.000 0.250 281 S C 0.980 175.589 174.600 0.015 0.000 1.355 281 S CA 0.009 58.218 58.200 0.015 0.000 0.965 281 S CB -0.774 62.433 63.200 0.011 0.000 0.987 281 S HN 0.478 nan 8.310 nan 0.000 0.576 282 S N 1.342 117.048 115.700 0.011 0.000 4.053 282 S HA 0.148 4.616 4.470 -0.003 0.000 0.184 282 S C 0.435 175.038 174.600 0.005 0.000 1.324 282 S CA -0.474 57.730 58.200 0.007 0.000 0.956 282 S CB -1.070 62.132 63.200 0.004 0.000 1.503 282 S HN 0.586 nan 8.310 nan 0.000 0.440 283 S N 2.201 117.906 115.700 0.008 0.000 2.592 283 S HA 0.339 4.807 4.470 -0.003 0.000 0.256 283 S C 1.719 176.319 174.600 -0.000 0.000 1.369 283 S CA 0.083 58.287 58.200 0.007 0.000 0.984 283 S CB 0.317 63.525 63.200 0.013 0.000 0.919 283 S HN 0.825 nan 8.310 nan 0.000 0.576 284 A N 1.737 124.556 122.820 -0.001 0.000 2.024 284 A HA -0.100 4.219 4.320 -0.003 0.000 0.220 284 A C 2.017 179.593 177.584 -0.013 0.000 1.164 284 A CA 1.699 53.731 52.037 -0.008 0.000 0.643 284 A CB -0.621 18.376 19.000 -0.006 0.000 0.806 284 A HN 0.865 nan 8.150 nan 0.000 0.451 285 E N -0.601 119.595 120.200 -0.006 0.000 2.060 285 E HA -0.079 4.269 4.350 -0.003 0.000 0.189 285 E C 2.031 178.615 176.600 -0.028 0.000 0.974 285 E CA 1.110 57.503 56.400 -0.011 0.000 0.808 285 E CB -0.846 28.866 29.700 0.019 0.000 0.768 285 E HN 0.500 nan 8.360 nan 0.000 0.453 286 S N 0.622 116.317 115.700 -0.009 0.000 2.595 286 S HA -0.041 4.427 4.470 -0.003 0.000 0.235 286 S C 1.618 176.201 174.600 -0.028 0.000 0.974 286 S CA 0.673 58.866 58.200 -0.012 0.000 0.942 286 S CB -0.084 63.122 63.200 0.010 0.000 0.766 286 S HN 0.070 nan 8.310 nan 0.000 0.536 287 S N -0.191 115.488 115.700 -0.034 0.000 2.492 287 S HA 0.136 4.605 4.470 -0.003 0.000 0.218 287 S C 1.531 176.095 174.600 -0.060 0.000 1.016 287 S CA 0.253 58.430 58.200 -0.038 0.000 0.916 287 S CB 0.164 63.347 63.200 -0.029 0.000 0.791 287 S HN 0.370 nan 8.310 nan 0.000 0.513 288 V N 3.034 122.903 119.914 -0.076 0.000 2.270 288 V HA -0.111 4.008 4.120 -0.003 0.000 0.218 288 V C 2.159 178.188 176.094 -0.109 0.000 0.997 288 V CA 1.127 63.370 62.300 -0.096 0.000 1.019 288 V CB -0.652 31.106 31.823 -0.108 0.000 0.657 288 V HN 0.345 nan 8.190 nan 0.000 0.470 289 I N 0.451 120.917 120.570 -0.173 0.000 2.479 289 I HA -0.278 3.890 4.170 -0.003 0.000 0.258 289 I C 2.595 178.656 176.117 -0.092 0.000 1.165 289 I CA 1.687 62.872 61.300 -0.192 0.000 1.422 289 I CB -1.516 36.223 38.000 -0.434 0.000 1.087 289 I HN 0.502 nan 8.210 nan 0.000 0.441 290 R N 1.241 121.687 120.500 -0.089 0.000 2.159 290 R HA -0.278 4.060 4.340 -0.003 0.000 0.252 290 R C 2.137 178.427 176.300 -0.016 0.000 1.144 290 R CA 2.419 58.494 56.100 -0.042 0.000 0.961 290 R CB -0.263 30.015 30.300 -0.036 0.000 0.877 290 R HN 0.347 nan 8.270 nan 0.000 0.444 291 N N -0.458 118.217 118.700 -0.042 0.000 2.336 291 N HA -0.140 4.598 4.740 -0.003 0.000 0.177 291 N C 1.488 176.953 175.510 -0.075 0.000 1.018 291 N CA 0.909 53.915 53.050 -0.072 0.000 0.878 291 N CB -0.310 38.082 38.487 -0.158 0.000 0.997 291 N HN 0.336 nan 8.380 nan 0.000 0.433 292 Y N 1.382 121.554 120.300 -0.213 0.000 2.271 292 Y HA -0.237 4.312 4.550 -0.003 0.000 0.284 292 Y C 2.266 178.147 175.900 -0.030 0.000 1.189 292 Y CA 1.366 59.362 58.100 -0.173 0.000 1.229 292 Y CB -0.105 38.271 38.460 -0.139 0.000 0.973 292 Y HN 0.131 nan 8.280 nan 0.000 0.537 293 I N -0.574 120.130 120.570 0.223 0.000 2.286 293 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 293 I C 1.549 177.771 176.117 0.175 0.000 1.104 293 I CA 1.868 63.292 61.300 0.206 0.000 1.397 293 I CB -0.205 37.875 38.000 0.134 0.000 1.072 293 I HN 0.183 nan 8.210 nan 0.000 0.417 294 D N 0.336 120.822 120.400 0.144 0.000 2.084 294 D HA -0.218 4.421 4.640 -0.003 0.000 0.196 294 D C 1.717 178.177 176.300 0.266 0.000 0.985 294 D CA 1.374 55.479 54.000 0.175 0.000 0.826 294 D CB -0.297 40.595 40.800 0.153 0.000 0.978 294 D HN 0.371 nan 8.370 nan 0.000 0.456 295 W N 0.905 122.208 121.300 0.006 0.000 2.313 295 W HA -0.096 4.562 4.660 -0.003 0.000 0.293 295 W C 2.078 178.602 176.519 0.009 0.000 1.216 295 W CA 0.493 57.824 57.345 -0.024 0.000 1.223 295 W CB -0.992 28.418 29.460 -0.085 0.000 1.138 295 W HN 0.082 nan 8.180 nan 0.000 0.535 296 L N -0.605 120.787 121.223 0.281 0.000 2.395 296 L HA -0.115 4.223 4.340 -0.003 0.000 0.218 296 L C 1.831 178.880 176.870 0.298 0.000 1.130 296 L CA 0.395 55.403 54.840 0.280 0.000 0.826 296 L CB -0.160 42.065 42.059 0.276 0.000 0.941 296 L HN -0.245 nan 8.230 nan 0.000 0.451 297 V N -1.026 119.025 119.914 0.230 0.000 2.649 297 V HA -0.060 4.058 4.120 -0.003 0.000 0.248 297 V C 2.410 178.612 176.094 0.180 0.000 1.054 297 V CA 1.343 63.768 62.300 0.208 0.000 1.073 297 V CB -0.325 31.590 31.823 0.152 0.000 0.699 297 V HN 0.460 nan 8.190 nan 0.000 0.463 298 A N -0.339 122.548 122.820 0.113 0.000 1.911 298 A HA 0.209 4.527 4.320 -0.003 0.000 0.212 298 A C 1.155 178.706 177.584 -0.056 0.000 1.189 298 A CA 0.111 52.166 52.037 0.030 0.000 0.639 298 A CB -0.374 18.619 19.000 -0.012 0.000 0.839 298 A HN 0.437 nan 8.150 nan 0.000 0.449 299 L N 1.706 122.868 121.223 -0.100 0.000 2.747 299 L HA -0.012 4.326 4.340 -0.003 0.000 0.286 299 L C -2.186 174.273 176.870 -0.686 0.000 1.216 299 L CA -0.847 53.789 54.840 -0.340 0.000 0.930 299 L CB -0.027 41.844 42.059 -0.313 0.000 1.216 299 L HN 0.216 nan 8.230 nan 0.000 0.486 300 P HA 0.084 nan 4.420 nan 0.000 0.276 300 P C -0.712 176.147 177.300 -0.735 0.000 1.244 300 P CA -0.075 62.742 63.100 -0.472 0.000 0.801 300 P CB 0.535 32.123 31.700 -0.187 0.000 1.006 301 W N -0.578 120.751 121.300 0.049 0.000 1.952 301 W HA 0.180 4.838 4.660 -0.003 0.000 0.236 301 W C 0.599 177.101 176.519 -0.028 0.000 0.880 301 W CA 0.091 57.424 57.345 -0.020 0.000 1.095 301 W CB 0.109 29.551 29.460 -0.031 0.000 0.933 301 W HN 0.169 nan 8.180 nan 0.000 0.553 302 T N -1.966 112.688 114.554 0.167 0.000 3.207 302 T HA -0.005 4.343 4.350 -0.003 0.000 0.277 302 T C -0.159 174.581 174.700 0.066 0.000 0.865 302 T CA -0.296 61.868 62.100 0.106 0.000 0.857 302 T CB 0.180 69.114 68.868 0.109 0.000 1.240 302 T HN -0.285 nan 8.240 nan 0.000 0.618 303 D N 3.501 123.934 120.400 0.054 0.000 2.482 303 D HA 0.114 4.752 4.640 -0.003 0.000 0.244 303 D C 0.072 176.389 176.300 0.028 0.000 1.242 303 D CA 0.541 54.562 54.000 0.035 0.000 1.097 303 D CB 0.117 40.931 40.800 0.023 0.000 1.109 303 D HN 0.473 nan 8.370 nan 0.000 0.510 304 E N 0.187 120.406 120.200 0.031 0.000 2.227 304 E HA 0.171 4.519 4.350 -0.003 0.000 0.282 304 E C -0.197 176.418 176.600 0.025 0.000 1.015 304 E CA -0.380 56.037 56.400 0.028 0.000 0.823 304 E CB 1.013 30.730 29.700 0.029 0.000 1.081 304 E HN 0.111 nan 8.360 nan 0.000 0.396 305 T N 3.067 117.637 114.554 0.026 0.000 2.997 305 T HA 0.077 4.425 4.350 -0.003 0.000 0.311 305 T C -0.693 174.022 174.700 0.025 0.000 1.079 305 T CA -0.821 61.294 62.100 0.025 0.000 0.982 305 T CB -0.210 68.675 68.868 0.028 0.000 1.032 305 T HN 0.336 nan 8.240 nan 0.000 0.581 306 D N 3.493 123.906 120.400 0.022 0.000 4.884 306 D HA -0.080 4.558 4.640 -0.003 0.000 0.256 306 D C 0.065 176.378 176.300 0.021 0.000 1.544 306 D CA 0.612 54.623 54.000 0.020 0.000 1.066 306 D CB -0.127 40.683 40.800 0.017 0.000 1.319 306 D HN 0.402 nan 8.370 nan 0.000 0.745 307 D N 3.026 123.440 120.400 0.023 0.000 2.356 307 D HA -0.038 4.600 4.640 -0.003 0.000 0.272 307 D C 0.591 176.903 176.300 0.021 0.000 1.337 307 D CA 0.238 54.253 54.000 0.025 0.000 0.970 307 D CB 0.493 41.309 40.800 0.027 0.000 1.092 307 D HN 0.081 nan 8.370 nan 0.000 0.516 308 K N 2.708 123.122 120.400 0.022 0.000 2.339 308 K HA 0.247 4.565 4.320 -0.003 0.000 0.286 308 K C 0.294 176.907 176.600 0.021 0.000 1.050 308 K CA -0.267 56.031 56.287 0.019 0.000 0.956 308 K CB 1.067 33.578 32.500 0.018 0.000 0.990 308 K HN 0.389 nan 8.250 nan 0.000 0.475 309 L N 2.903 124.136 121.223 0.017 0.000 2.637 309 L HA 0.194 4.532 4.340 -0.003 0.000 0.241 309 L C -0.041 176.838 176.870 0.015 0.000 1.398 309 L CA -0.523 54.327 54.840 0.017 0.000 0.895 309 L CB 0.669 42.734 42.059 0.011 0.000 1.183 309 L HN 0.373 nan 8.230 nan 0.000 0.497 310 D N 1.627 122.038 120.400 0.017 0.000 2.485 310 D HA 0.242 4.881 4.640 -0.003 0.000 0.229 310 D C 1.204 177.514 176.300 0.017 0.000 1.101 310 D CA -0.294 53.714 54.000 0.014 0.000 0.906 310 D CB 1.010 41.817 40.800 0.013 0.000 1.019 310 D HN 0.282 nan 8.370 nan 0.000 0.516 311 L N 2.607 123.840 121.223 0.016 0.000 2.021 311 L HA -0.262 4.077 4.340 -0.003 0.000 0.215 311 L C 2.354 179.234 176.870 0.017 0.000 1.074 311 L CA 1.194 56.045 54.840 0.019 0.000 0.760 311 L CB -0.482 41.587 42.059 0.016 0.000 0.889 311 L HN 0.304 nan 8.230 nan 0.000 0.433 312 K N 0.124 120.532 120.400 0.013 0.000 2.144 312 K HA -0.259 4.059 4.320 -0.003 0.000 0.209 312 K C 1.637 178.245 176.600 0.013 0.000 1.047 312 K CA 1.767 58.061 56.287 0.012 0.000 0.927 312 K CB -0.031 32.475 32.500 0.009 0.000 0.716 312 K HN 0.311 nan 8.250 nan 0.000 0.454 313 E N -1.413 118.796 120.200 0.015 0.000 3.033 313 E HA 0.122 4.470 4.350 -0.003 0.000 0.420 313 E C 1.377 177.990 176.600 0.023 0.000 0.478 313 E CA 1.058 57.468 56.400 0.017 0.000 2.555 313 E CB -0.383 29.326 29.700 0.016 0.000 1.927 313 E HN 0.165 nan 8.360 nan 0.000 0.499 314 A N -0.306 122.530 122.820 0.027 0.000 1.724 314 A HA -0.425 3.894 4.320 -0.003 0.000 0.348 314 A C 2.336 179.942 177.584 0.038 0.000 4.921 314 A CA 3.638 55.696 52.037 0.036 0.000 1.023 314 A CB -2.531 16.492 19.000 0.038 0.000 0.540 314 A HN 0.732 nan 8.150 nan 0.000 0.472 315 G N -2.222 106.597 108.800 0.033 0.000 2.550 315 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.222 315 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.222 315 G C 1.264 176.183 174.900 0.031 0.000 1.113 315 G CA 1.770 46.888 45.100 0.030 0.000 0.748 315 G HN 0.599 nan 8.290 nan 0.000 0.585 316 R N -0.773 119.744 120.500 0.028 0.000 2.552 316 R HA 0.477 4.815 4.340 -0.003 0.000 0.314 316 R C 1.594 177.913 176.300 0.032 0.000 1.041 316 R CA -0.170 55.947 56.100 0.027 0.000 1.076 316 R CB -0.191 30.119 30.300 0.018 0.000 1.290 316 R HN 0.434 nan 8.270 nan 0.000 0.563 317 L N -0.874 120.373 121.223 0.041 0.000 2.425 317 L HA 0.207 4.546 4.340 -0.003 0.000 0.215 317 L C 1.124 178.042 176.870 0.080 0.000 1.065 317 L CA 0.501 55.367 54.840 0.045 0.000 0.842 317 L CB 0.188 42.270 42.059 0.038 0.000 1.033 317 L HN 0.169 nan 8.230 nan 0.000 0.474 318 L N 0.048 121.329 121.223 0.096 0.000 2.079 318 L HA -0.214 4.124 4.340 -0.003 0.000 0.210 318 L C 1.405 178.379 176.870 0.174 0.000 1.081 318 L CA 1.303 56.239 54.840 0.159 0.000 0.752 318 L CB -0.747 41.363 42.059 0.085 0.000 0.896 318 L HN 0.295 nan 8.230 nan 0.000 0.433 319 D N -0.611 119.849 120.400 0.101 0.000 2.363 319 D HA -0.126 4.512 4.640 -0.003 0.000 0.226 319 D C 1.912 178.278 176.300 0.111 0.000 1.020 319 D CA 0.486 54.540 54.000 0.091 0.000 0.892 319 D CB 0.173 40.996 40.800 0.039 0.000 0.900 319 D HN 0.378 nan 8.370 nan 0.000 0.531 320 E N 0.325 120.580 120.200 0.092 0.000 2.276 320 E HA -0.009 4.340 4.350 -0.003 0.000 0.193 320 E C 0.667 177.301 176.600 0.058 0.000 0.983 320 E CA 0.454 56.880 56.400 0.044 0.000 0.861 320 E CB 0.364 30.067 29.700 0.005 0.000 0.817 320 E HN 0.171 nan 8.360 nan 0.000 0.485 321 E N -0.708 119.548 120.200 0.093 0.000 2.758 321 E HA 0.158 4.507 4.350 -0.003 0.000 0.215 321 E C -1.133 175.274 176.600 -0.322 0.000 0.985 321 E CA -0.081 56.299 56.400 -0.033 0.000 1.102 321 E CB 0.823 30.431 29.700 -0.153 0.000 1.042 321 E HN 0.170 nan 8.360 nan 0.000 0.480 322 H N -1.494 117.660 119.070 0.140 0.000 3.086 322 H HA 0.144 4.698 4.556 -0.003 0.000 0.353 322 H C 0.083 175.365 175.328 -0.078 0.000 1.134 322 H CA -0.643 55.392 56.048 -0.022 0.000 1.248 322 H CB 1.187 30.961 29.762 0.020 0.000 1.878 322 H HN -0.022 nan 8.280 nan 0.000 0.527 323 H N 2.116 121.052 119.070 -0.224 0.000 2.390 323 H HA 0.032 4.587 4.556 -0.003 0.000 0.314 323 H C 1.487 176.819 175.328 0.007 0.000 1.053 323 H CA 1.633 57.576 56.048 -0.176 0.000 1.353 323 H CB -0.104 29.484 29.762 -0.289 0.000 1.464 323 H HN 0.730 nan 8.280 nan 0.000 0.571 324 G N 0.698 109.570 108.800 0.121 0.000 2.830 324 G HA2 0.038 3.997 3.960 -0.003 0.000 0.172 324 G HA3 0.038 3.997 3.960 -0.003 0.000 0.172 324 G C 0.641 175.587 174.900 0.076 0.000 1.782 324 G CA 0.526 45.678 45.100 0.087 0.000 0.900 324 G HN 0.633 nan 8.290 nan 0.000 0.389 325 L N 0.249 121.549 121.223 0.130 0.000 3.858 325 L HA -0.250 4.088 4.340 -0.003 0.000 0.425 325 L C 1.879 178.754 176.870 0.008 0.000 1.177 325 L CA 0.629 55.500 54.840 0.051 0.000 0.943 325 L CB -1.521 40.560 42.059 0.035 0.000 1.861 325 L HN 0.533 nan 8.230 nan 0.000 0.985 326 E N 0.799 121.003 120.200 0.007 0.000 2.021 326 E HA -0.251 4.097 4.350 -0.003 0.000 0.200 326 E C 1.905 178.501 176.600 -0.007 0.000 1.015 326 E CA 2.006 58.402 56.400 -0.006 0.000 0.824 326 E CB -0.124 29.571 29.700 -0.007 0.000 0.762 326 E HN 0.495 nan 8.360 nan 0.000 0.454 327 K N 0.440 120.836 120.400 -0.006 0.000 2.097 327 K HA -0.120 4.198 4.320 -0.003 0.000 0.206 327 K C 1.966 178.558 176.600 -0.014 0.000 1.049 327 K CA 1.083 57.364 56.287 -0.009 0.000 0.933 327 K CB -0.002 32.492 32.500 -0.010 0.000 0.717 327 K HN -0.002 nan 8.250 nan 0.000 0.442 328 V N 1.128 121.028 119.914 -0.023 0.000 2.626 328 V HA -0.214 3.905 4.120 -0.003 0.000 0.252 328 V C 1.880 177.953 176.094 -0.036 0.000 1.067 328 V CA 1.633 63.911 62.300 -0.036 0.000 1.081 328 V CB -0.326 31.465 31.823 -0.054 0.000 0.686 328 V HN 0.293 nan 8.190 nan 0.000 0.468 329 K N 0.232 120.615 120.400 -0.029 0.000 2.021 329 K HA -0.150 4.169 4.320 -0.003 0.000 0.205 329 K C 2.171 178.772 176.600 0.001 0.000 1.047 329 K CA 1.237 57.512 56.287 -0.020 0.000 0.943 329 K CB -0.233 32.260 32.500 -0.012 0.000 0.725 329 K HN 0.289 nan 8.250 nan 0.000 0.439 330 E N 1.035 121.236 120.200 0.002 0.000 2.301 330 E HA -0.210 4.138 4.350 -0.003 0.000 0.202 330 E C 1.488 178.099 176.600 0.019 0.000 1.017 330 E CA 1.350 57.756 56.400 0.010 0.000 0.831 330 E CB 0.111 29.814 29.700 0.005 0.000 0.742 330 E HN 0.059 nan 8.360 nan 0.000 0.491 331 R N -0.561 119.949 120.500 0.016 0.000 2.334 331 R HA 0.150 4.488 4.340 -0.003 0.000 0.212 331 R C 1.343 177.673 176.300 0.051 0.000 0.897 331 R CA 0.105 56.223 56.100 0.029 0.000 1.056 331 R CB 0.375 30.682 30.300 0.011 0.000 1.046 331 R HN 0.294 nan 8.270 nan 0.000 0.513 332 I N 0.396 120.990 120.570 0.040 0.000 2.852 332 I HA -0.114 4.054 4.170 -0.003 0.000 0.264 332 I C 2.015 178.204 176.117 0.121 0.000 1.179 332 I CA 0.861 62.200 61.300 0.065 0.000 1.480 332 I CB -0.384 37.630 38.000 0.024 0.000 1.111 332 I HN 0.087 nan 8.210 nan 0.000 0.441 333 L N 0.384 121.655 121.223 0.080 0.000 2.162 333 L HA -0.050 4.289 4.340 -0.003 0.000 0.205 333 L C 2.412 179.325 176.870 0.072 0.000 1.086 333 L CA 0.832 55.714 54.840 0.070 0.000 0.778 333 L CB -0.513 41.572 42.059 0.042 0.000 0.928 333 L HN 0.167 nan 8.230 nan 0.000 0.446 334 E N -0.035 120.209 120.200 0.074 0.000 2.097 334 E HA -0.300 4.048 4.350 -0.003 0.000 0.196 334 E C 1.720 178.378 176.600 0.095 0.000 1.000 334 E CA 1.656 58.097 56.400 0.069 0.000 0.804 334 E CB -0.186 29.554 29.700 0.066 0.000 0.740 334 E HN 0.418 nan 8.360 nan 0.000 0.454 335 Y N 0.309 120.615 120.300 0.010 0.000 2.619 335 Y HA -0.022 4.526 4.550 -0.003 0.000 0.308 335 Y C 1.197 177.109 175.900 0.019 0.000 1.192 335 Y CA 0.482 58.592 58.100 0.016 0.000 1.319 335 Y CB 0.183 38.655 38.460 0.020 0.000 1.030 335 Y HN -0.035 nan 8.280 nan 0.000 0.517 336 L N -2.420 118.817 121.223 0.023 0.000 2.666 336 L HA 0.243 4.581 4.340 -0.003 0.000 0.184 336 L C 2.468 179.315 176.870 -0.038 0.000 1.092 336 L CA 0.677 55.504 54.840 -0.021 0.000 0.857 336 L CB -0.957 41.130 42.059 0.048 0.000 1.281 336 L HN -0.023 nan 8.230 nan 0.000 0.489 337 A N 0.128 122.942 122.820 -0.009 0.000 1.997 337 A HA -0.196 4.122 4.320 -0.003 0.000 0.221 337 A C 2.252 179.816 177.584 -0.034 0.000 1.172 337 A CA 2.209 54.238 52.037 -0.013 0.000 0.645 337 A CB -0.856 18.145 19.000 0.000 0.000 0.813 337 A HN 0.198 nan 8.150 nan 0.000 0.454 338 V N -0.446 119.437 119.914 -0.052 0.000 2.453 338 V HA -0.265 3.853 4.120 -0.003 0.000 0.247 338 V C 2.690 178.712 176.094 -0.121 0.000 1.048 338 V CA 2.303 64.556 62.300 -0.079 0.000 1.049 338 V CB -0.524 31.247 31.823 -0.087 0.000 0.672 338 V HN 0.847 nan 8.190 nan 0.000 0.457 339 Q N 0.565 120.263 119.800 -0.171 0.000 2.020 339 Q HA -0.282 4.057 4.340 -0.003 0.000 0.202 339 Q C 2.292 178.236 176.000 -0.093 0.000 0.982 339 Q CA 2.402 58.097 55.803 -0.180 0.000 0.838 339 Q CB -0.326 28.293 28.738 -0.200 0.000 0.899 339 Q HN 0.550 nan 8.270 nan 0.000 0.423 340 K N -0.137 120.226 120.400 -0.062 0.000 2.077 340 K HA -0.224 4.094 4.320 -0.003 0.000 0.213 340 K C 2.023 178.603 176.600 -0.033 0.000 1.051 340 K CA 1.982 58.248 56.287 -0.035 0.000 0.929 340 K CB -0.270 32.217 32.500 -0.022 0.000 0.715 340 K HN 0.300 nan 8.250 nan 0.000 0.451 341 L N -0.014 121.187 121.223 -0.037 0.000 1.948 341 L HA -0.115 4.223 4.340 -0.003 0.000 0.212 341 L C 1.229 178.079 176.870 -0.033 0.000 1.074 341 L CA 1.216 56.038 54.840 -0.030 0.000 0.753 341 L CB -0.801 41.241 42.059 -0.028 0.000 0.888 341 L HN 0.081 nan 8.230 nan 0.000 0.432 342 T N 2.008 116.535 114.554 -0.045 0.000 3.333 342 T HA -0.016 4.332 4.350 -0.003 0.000 0.240 342 T C 1.225 175.900 174.700 -0.043 0.000 0.961 342 T CA -0.031 62.042 62.100 -0.044 0.000 1.215 342 T CB -0.041 68.793 68.868 -0.058 0.000 1.031 342 T HN 0.154 nan 8.240 nan 0.000 0.709 343 K N 1.247 121.630 120.400 -0.029 0.000 2.286 343 K HA -0.049 4.269 4.320 -0.003 0.000 0.203 343 K C 0.738 177.326 176.600 -0.019 0.000 1.045 343 K CA 0.719 56.993 56.287 -0.022 0.000 0.935 343 K CB 0.072 32.565 32.500 -0.013 0.000 0.737 343 K HN 0.334 nan 8.250 nan 0.000 0.460 344 S N 0.968 116.656 115.700 -0.021 0.000 2.438 344 S HA 0.259 4.727 4.470 -0.003 0.000 0.316 344 S C -0.159 174.426 174.600 -0.024 0.000 1.084 344 S CA -0.665 57.526 58.200 -0.015 0.000 1.107 344 S CB 1.397 64.592 63.200 -0.009 0.000 0.981 344 S HN 0.201 nan 8.310 nan 0.000 0.466 345 L N 4.998 126.210 121.223 -0.019 0.000 2.615 345 L HA 0.044 4.382 4.340 -0.003 0.000 0.284 345 L C 0.411 177.272 176.870 -0.016 0.000 1.237 345 L CA 0.318 55.144 54.840 -0.024 0.000 0.905 345 L CB 0.248 42.319 42.059 0.021 0.000 1.149 345 L HN 0.608 nan 8.230 nan 0.000 0.499 346 K N 3.120 123.505 120.400 -0.026 0.000 2.166 346 K HA 0.489 4.807 4.320 -0.003 0.000 0.245 346 K C 0.990 177.599 176.600 0.015 0.000 0.967 346 K CA -0.299 55.982 56.287 -0.010 0.000 0.863 346 K CB 1.238 33.726 32.500 -0.019 0.000 1.107 346 K HN 0.542 nan 8.250 nan 0.000 0.436 347 G N 1.299 110.100 108.800 0.002 0.000 2.732 347 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.222 347 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.222 347 G C -1.417 173.499 174.900 0.026 0.000 1.203 347 G CA 0.573 45.670 45.100 -0.005 0.000 0.780 347 G HN 0.574 nan 8.290 nan 0.000 0.621 348 P HA 0.217 nan 4.420 nan 0.000 0.256 348 P C -0.423 176.975 177.300 0.164 0.000 1.189 348 P CA 0.258 63.412 63.100 0.090 0.000 0.808 348 P CB 0.033 31.797 31.700 0.106 0.000 0.793 349 I N 1.903 122.535 120.570 0.104 0.000 2.530 349 I HA 0.515 4.683 4.170 -0.003 0.000 0.297 349 I C -0.500 175.627 176.117 0.017 0.000 1.011 349 I CA -1.542 59.825 61.300 0.111 0.000 1.107 349 I CB 1.109 39.184 38.000 0.125 0.000 1.285 349 I HN -0.105 nan 8.210 nan 0.000 0.436 350 L N 4.019 125.183 121.223 -0.098 0.000 2.379 350 L HA 0.686 5.025 4.340 -0.003 0.000 0.269 350 L C 0.096 176.932 176.870 -0.057 0.000 1.084 350 L CA -0.912 53.855 54.840 -0.122 0.000 0.802 350 L CB 0.568 42.460 42.059 -0.278 0.000 1.175 350 L HN 0.915 nan 8.230 nan 0.000 0.448 351 C N 3.195 122.474 119.300 -0.036 0.000 2.355 351 C HA 0.727 5.185 4.460 -0.003 0.000 0.332 351 C C 0.056 175.029 174.990 -0.028 0.000 1.255 351 C CA -0.730 58.279 59.018 -0.014 0.000 1.792 351 C CB 0.042 27.784 27.740 0.003 0.000 2.300 351 C HN 0.777 nan 8.230 nan 0.000 0.515 352 L N 5.593 126.804 121.223 -0.019 0.000 2.276 352 L HA 0.648 4.986 4.340 -0.003 0.000 0.286 352 L C 0.475 177.340 176.870 -0.007 0.000 1.061 352 L CA 0.039 54.867 54.840 -0.021 0.000 0.807 352 L CB 1.091 43.140 42.059 -0.017 0.000 1.177 352 L HN 0.880 nan 8.230 nan 0.000 0.429 353 A N 2.614 125.428 122.820 -0.010 0.000 2.393 353 A HA 0.968 5.287 4.320 -0.003 0.000 0.306 353 A C -0.222 177.357 177.584 -0.008 0.000 1.050 353 A CA -0.040 51.996 52.037 -0.000 0.000 0.724 353 A CB 1.826 20.831 19.000 0.009 0.000 1.248 353 A HN 0.812 nan 8.150 nan 0.000 0.424 354 G N 1.029 109.824 108.800 -0.009 0.000 2.321 354 G HA2 0.508 4.466 3.960 -0.003 0.000 0.298 354 G HA3 0.508 4.466 3.960 -0.003 0.000 0.298 354 G C -3.604 171.276 174.900 -0.034 0.000 1.385 354 G CA -0.703 44.378 45.100 -0.032 0.000 0.856 354 G HN 0.551 nan 8.290 nan 0.000 0.584 355 P HA 0.216 nan 4.420 nan 0.000 0.267 355 P C -2.216 175.073 177.300 -0.018 0.000 1.201 355 P CA -0.626 62.443 63.100 -0.052 0.000 0.775 355 P CB 0.134 31.789 31.700 -0.075 0.000 0.854 356 P HA 0.049 nan 4.420 nan 0.000 0.272 356 P C 0.445 177.764 177.300 0.032 0.000 1.223 356 P CA 0.550 63.660 63.100 0.016 0.000 0.784 356 P CB 0.309 32.019 31.700 0.017 0.000 0.923 357 G N 1.243 110.074 108.800 0.051 0.000 2.171 357 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.238 357 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.238 357 G C 0.275 175.255 174.900 0.133 0.000 1.039 357 G CA 0.033 45.179 45.100 0.076 0.000 0.759 357 G HN 0.567 nan 8.290 nan 0.000 0.501 358 V N -4.203 115.789 119.914 0.130 0.000 3.604 358 V HA 0.715 4.834 4.120 -0.003 0.000 0.277 358 V C 1.706 177.929 176.094 0.216 0.000 1.399 358 V CA 1.111 63.538 62.300 0.211 0.000 1.034 358 V CB 0.408 32.239 31.823 0.014 0.000 0.824 358 V HN 2.097 nan 8.190 nan 0.000 0.439 359 G N 0.803 109.690 108.800 0.145 0.000 2.198 359 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.156 359 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.156 359 G C 0.652 175.616 174.900 0.106 0.000 1.012 359 G CA 0.235 45.433 45.100 0.164 0.000 0.692 359 G HN 0.412 nan 8.290 nan 0.000 0.492 360 K N 0.257 120.693 120.400 0.061 0.000 2.015 360 K HA -0.145 4.173 4.320 -0.003 0.000 0.216 360 K C 2.591 179.227 176.600 0.060 0.000 1.052 360 K CA 2.306 58.615 56.287 0.037 0.000 0.937 360 K CB -0.493 32.024 32.500 0.029 0.000 0.719 360 K HN 0.353 nan 8.250 nan 0.000 0.446 361 T N 0.462 115.061 114.554 0.075 0.000 2.652 361 T HA -0.216 4.132 4.350 -0.003 0.000 0.267 361 T C 2.087 176.822 174.700 0.059 0.000 1.039 361 T CA 1.790 63.945 62.100 0.092 0.000 1.153 361 T CB -0.451 68.465 68.868 0.080 0.000 0.863 361 T HN 0.297 nan 8.240 nan 0.000 0.428 362 S N 0.778 116.522 115.700 0.075 0.000 2.359 362 S HA -0.057 4.411 4.470 -0.003 0.000 0.224 362 S C 2.083 176.799 174.600 0.195 0.000 1.035 362 S CA 0.951 59.212 58.200 0.101 0.000 1.018 362 S CB -0.634 62.671 63.200 0.174 0.000 0.876 362 S HN 0.426 nan 8.310 nan 0.000 0.448 363 L N 0.978 122.310 121.223 0.182 0.000 2.021 363 L HA -0.205 4.134 4.340 -0.003 0.000 0.215 363 L C 2.969 179.849 176.870 0.017 0.000 1.074 363 L CA 1.564 56.368 54.840 -0.059 0.000 0.760 363 L CB -0.930 41.009 42.059 -0.199 0.000 0.889 363 L HN 0.489 nan 8.230 nan 0.000 0.433 364 A N -0.011 122.838 122.820 0.049 0.000 1.841 364 A HA -0.274 4.044 4.320 -0.003 0.000 0.216 364 A C 2.279 179.892 177.584 0.048 0.000 1.199 364 A CA 2.060 54.177 52.037 0.134 0.000 0.621 364 A CB -0.577 18.597 19.000 0.290 0.000 0.835 364 A HN 0.297 nan 8.150 nan 0.000 0.445 365 K N -0.618 119.584 120.400 -0.330 0.000 2.107 365 K HA -0.190 4.128 4.320 -0.003 0.000 0.211 365 K C 2.415 178.863 176.600 -0.252 0.000 1.049 365 K CA 1.701 57.507 56.287 -0.801 0.000 0.927 365 K CB -0.220 31.777 32.500 -0.838 0.000 0.714 365 K HN 0.470 nan 8.250 nan 0.000 0.452 366 S N 0.162 115.819 115.700 -0.072 0.000 2.414 366 S HA -0.037 4.432 4.470 -0.003 0.000 0.227 366 S C 1.821 176.451 174.600 0.050 0.000 1.022 366 S CA 0.443 58.661 58.200 0.029 0.000 0.958 366 S CB -0.049 63.265 63.200 0.191 0.000 0.797 366 S HN 0.139 nan 8.310 nan 0.000 0.493 367 I N 2.018 122.623 120.570 0.059 0.000 2.163 367 I HA -0.157 4.011 4.170 -0.003 0.000 0.243 367 I C 2.528 178.702 176.117 0.095 0.000 1.085 367 I CA 1.520 62.869 61.300 0.081 0.000 1.347 367 I CB -0.526 37.533 38.000 0.097 0.000 1.044 367 I HN 0.360 nan 8.210 nan 0.000 0.408 368 A N -0.647 122.239 122.820 0.110 0.000 1.929 368 A HA -0.205 4.114 4.320 -0.003 0.000 0.216 368 A C 2.343 179.973 177.584 0.076 0.000 1.176 368 A CA 1.483 53.597 52.037 0.129 0.000 0.628 368 A CB -0.516 18.626 19.000 0.237 0.000 0.816 368 A HN 0.330 nan 8.150 nan 0.000 0.444 369 K N -0.058 120.363 120.400 0.035 0.000 2.044 369 K HA -0.199 4.120 4.320 -0.003 0.000 0.210 369 K C 2.375 178.994 176.600 0.032 0.000 1.049 369 K CA 1.765 58.063 56.287 0.017 0.000 0.927 369 K CB -0.241 32.255 32.500 -0.008 0.000 0.713 369 K HN 0.445 nan 8.250 nan 0.000 0.443 370 S N 0.096 115.821 115.700 0.042 0.000 2.370 370 S HA -0.124 4.344 4.470 -0.003 0.000 0.226 370 S C 1.630 176.258 174.600 0.047 0.000 1.033 370 S CA 1.206 59.433 58.200 0.044 0.000 1.011 370 S CB -0.126 63.105 63.200 0.052 0.000 0.852 370 S HN 0.268 nan 8.310 nan 0.000 0.457 371 L N 1.461 122.720 121.223 0.060 0.000 2.599 371 L HA 0.340 4.678 4.340 -0.003 0.000 0.230 371 L C 1.815 178.715 176.870 0.051 0.000 1.141 371 L CA 0.887 55.763 54.840 0.059 0.000 0.877 371 L CB -1.014 41.092 42.059 0.078 0.000 1.009 371 L HN 0.502 nan 8.230 nan 0.000 0.447 372 G N 0.257 109.086 108.800 0.048 0.000 2.258 372 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.274 372 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.274 372 G C 0.589 175.517 174.900 0.046 0.000 1.021 372 G CA 0.358 45.482 45.100 0.040 0.000 0.798 372 G HN 0.391 nan 8.290 nan 0.000 0.507 373 R N -0.340 120.198 120.500 0.062 0.000 2.500 373 R HA 0.525 4.863 4.340 -0.003 0.000 0.277 373 R C 0.466 176.812 176.300 0.076 0.000 1.026 373 R CA -0.878 55.261 56.100 0.065 0.000 1.058 373 R CB 0.755 31.101 30.300 0.077 0.000 1.078 373 R HN -0.028 nan 8.270 nan 0.000 0.509 374 K N 1.397 121.833 120.400 0.059 0.000 2.219 374 K HA 0.131 4.449 4.320 -0.003 0.000 0.258 374 K C -0.544 176.114 176.600 0.097 0.000 1.008 374 K CA 0.064 56.389 56.287 0.063 0.000 0.928 374 K CB 0.373 32.884 32.500 0.018 0.000 0.983 374 K HN 0.402 nan 8.250 nan 0.000 0.484 375 F N 0.967 120.879 119.950 -0.063 0.000 2.495 375 F HA 0.396 4.921 4.527 -0.003 0.000 0.327 375 F C -0.950 174.751 175.800 -0.164 0.000 1.103 375 F CA -0.794 57.152 58.000 -0.090 0.000 0.949 375 F CB 1.283 40.246 39.000 -0.062 0.000 1.142 375 F HN 0.067 nan 8.300 nan 0.000 0.457 376 V N 6.428 125.750 119.914 -0.986 0.000 2.569 376 V HA 0.427 4.545 4.120 -0.003 0.000 0.301 376 V C -0.407 175.069 176.094 -1.030 0.000 1.044 376 V CA -0.983 60.796 62.300 -0.868 0.000 0.874 376 V CB 1.595 32.873 31.823 -0.908 0.000 1.002 376 V HN 0.805 nan 8.190 nan 0.000 0.424 377 R N 5.108 125.259 120.500 -0.582 0.000 2.438 377 R HA 0.571 4.909 4.340 -0.003 0.000 0.287 377 R C -0.777 175.309 176.300 -0.356 0.000 1.077 377 R CA -0.271 55.619 56.100 -0.350 0.000 1.034 377 R CB 0.876 31.128 30.300 -0.079 0.000 0.993 377 R HN 0.815 nan 8.270 nan 0.000 0.459 378 I N 3.315 123.712 120.570 -0.288 0.000 2.542 378 I HA 0.147 4.315 4.170 -0.003 0.000 0.278 378 I C -1.056 175.005 176.117 -0.093 0.000 1.069 378 I CA -0.342 60.830 61.300 -0.212 0.000 1.100 378 I CB 1.632 39.485 38.000 -0.245 0.000 1.204 378 I HN 0.599 nan 8.210 nan 0.000 0.470 379 S N 6.796 122.457 115.700 -0.066 0.000 2.549 379 S HA 0.443 4.911 4.470 -0.003 0.000 0.279 379 S C 0.349 174.946 174.600 -0.005 0.000 1.321 379 S CA -0.355 57.829 58.200 -0.027 0.000 1.054 379 S CB 0.724 63.911 63.200 -0.021 0.000 0.899 379 S HN 0.729 nan 8.310 nan 0.000 0.497 380 L N 4.953 126.182 121.223 0.010 0.000 3.154 380 L HA 0.325 4.664 4.340 -0.003 0.000 0.266 380 L C 1.870 178.755 176.870 0.024 0.000 1.300 380 L CA -0.292 54.563 54.840 0.024 0.000 1.028 380 L CB -0.265 41.816 42.059 0.038 0.000 1.412 380 L HN 0.905 nan 8.230 nan 0.000 0.564 381 G N 0.051 108.862 108.800 0.018 0.000 2.509 381 G HA2 -0.036 3.923 3.960 -0.003 0.000 0.218 381 G HA3 -0.036 3.923 3.960 -0.003 0.000 0.218 381 G C 0.872 175.785 174.900 0.021 0.000 1.124 381 G CA 0.501 45.612 45.100 0.018 0.000 0.776 381 G HN 0.475 nan 8.290 nan 0.000 0.547 404 I N 1.887 122.516 120.570 0.098 0.000 2.761 404 I HA -0.101 4.067 4.170 -0.003 0.000 0.261 404 I C 2.178 178.282 176.117 -0.021 0.000 1.198 404 I CA 0.810 62.167 61.300 0.096 0.000 1.482 404 I CB -0.929 37.028 38.000 -0.071 0.000 1.100 404 I HN 0.227 nan 8.210 nan 0.000 0.445 405 I N 1.098 121.654 120.570 -0.022 0.000 2.253 405 I HA -0.490 3.678 4.170 -0.003 0.000 0.234 405 I C 2.641 178.661 176.117 -0.161 0.000 0.978 405 I CA 1.998 63.255 61.300 -0.071 0.000 1.271 405 I CB -1.052 36.953 38.000 0.008 0.000 0.978 405 I HN 0.309 nan 8.210 nan 0.000 0.394 406 Q N 0.684 120.389 119.800 -0.159 0.000 1.956 406 Q HA -0.169 4.169 4.340 -0.003 0.000 0.208 406 Q C 2.288 178.169 176.000 -0.198 0.000 0.998 406 Q CA 1.827 57.490 55.803 -0.234 0.000 0.855 406 Q CB -0.812 27.803 28.738 -0.204 0.000 0.928 406 Q HN 0.714 nan 8.270 nan 0.000 0.418 407 G N 1.445 110.161 108.800 -0.139 0.000 3.645 407 G HA2 -0.451 3.507 3.960 -0.003 0.000 0.296 407 G HA3 -0.451 3.507 3.960 -0.003 0.000 0.296 407 G C 1.198 176.038 174.900 -0.100 0.000 1.048 407 G CA 2.084 47.100 45.100 -0.140 0.000 0.970 407 G HN 0.257 nan 8.290 nan 0.000 1.298 408 M N 0.731 120.339 119.600 0.014 0.000 2.089 408 M HA -0.051 4.428 4.480 -0.003 0.000 0.257 408 M C 2.388 178.592 176.300 -0.161 0.000 1.071 408 M CA 2.178 57.423 55.300 -0.091 0.000 1.096 408 M CB -0.533 31.923 32.600 -0.240 0.000 1.330 408 M HN 0.413 nan 8.290 nan 0.000 0.403 409 K N 0.623 120.895 120.400 -0.214 0.000 2.034 409 K HA -0.222 4.096 4.320 -0.003 0.000 0.214 409 K C 1.473 177.960 176.600 -0.189 0.000 1.051 409 K CA 1.764 57.916 56.287 -0.226 0.000 0.931 409 K CB -0.377 31.935 32.500 -0.313 0.000 0.715 409 K HN 0.371 nan 8.250 nan 0.000 0.446 410 K N -0.405 119.873 120.400 -0.203 0.000 2.616 410 K HA -0.055 4.263 4.320 -0.003 0.000 0.192 410 K C 0.848 177.356 176.600 -0.154 0.000 1.031 410 K CA 0.598 56.775 56.287 -0.182 0.000 1.004 410 K CB 0.084 32.454 32.500 -0.216 0.000 0.810 410 K HN 0.258 nan 8.250 nan 0.000 0.497 411 A N -0.420 122.319 122.820 -0.135 0.000 2.631 411 A HA 0.237 4.555 4.320 -0.003 0.000 0.258 411 A C 0.985 178.524 177.584 -0.075 0.000 1.027 411 A CA 0.016 51.996 52.037 -0.096 0.000 1.015 411 A CB 0.116 19.058 19.000 -0.097 0.000 1.206 411 A HN 0.212 nan 8.150 nan 0.000 0.556 412 G N 1.312 110.057 108.800 -0.093 0.000 2.406 412 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.311 412 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.311 412 G C 0.135 174.998 174.900 -0.062 0.000 0.804 412 G CA 1.391 46.439 45.100 -0.087 0.000 0.875 412 G HN 0.516 nan 8.290 nan 0.000 0.495 413 K N -0.435 119.934 120.400 -0.052 0.000 2.651 413 K HA 0.173 4.492 4.320 -0.003 0.000 0.259 413 K C 0.700 177.295 176.600 -0.009 0.000 1.017 413 K CA -0.807 55.466 56.287 -0.023 0.000 0.897 413 K CB 1.149 33.644 32.500 -0.008 0.000 1.262 413 K HN 0.125 nan 8.250 nan 0.000 0.460 414 L N -0.567 120.656 121.223 -0.001 0.000 2.633 414 L HA 0.085 4.423 4.340 -0.003 0.000 0.235 414 L C 0.496 177.389 176.870 0.038 0.000 1.163 414 L CA 1.094 55.951 54.840 0.030 0.000 0.859 414 L CB -0.681 41.413 42.059 0.058 0.000 0.973 414 L HN 0.389 nan 8.230 nan 0.000 0.451 415 N N 1.377 120.097 118.700 0.032 0.000 2.955 415 N HA 0.372 5.111 4.740 -0.003 0.000 0.242 415 N C -2.717 172.820 175.510 0.044 0.000 1.123 415 N CA -2.125 50.949 53.050 0.040 0.000 0.949 415 N CB 0.677 39.187 38.487 0.038 0.000 1.214 415 N HN 0.193 nan 8.380 nan 0.000 0.504 416 P HA 0.436 nan 4.420 nan 0.000 0.341 416 P C -1.201 176.134 177.300 0.058 0.000 1.255 416 P CA -0.718 62.417 63.100 0.057 0.000 0.790 416 P CB 1.493 33.258 31.700 0.109 0.000 1.437 417 V N -0.046 119.881 119.914 0.021 0.000 2.445 417 V HA 0.303 4.422 4.120 -0.003 0.000 0.283 417 V C -0.734 175.218 176.094 -0.236 0.000 1.014 417 V CA -0.239 62.044 62.300 -0.028 0.000 0.852 417 V CB 0.373 32.248 31.823 0.086 0.000 1.021 417 V HN 0.274 nan 8.190 nan 0.000 0.435 418 F N 4.438 124.050 119.950 -0.564 0.000 2.412 418 F HA 0.525 5.050 4.527 -0.003 0.000 0.348 418 F C 0.092 175.575 175.800 -0.528 0.000 1.102 418 F CA -0.749 56.847 58.000 -0.673 0.000 1.196 418 F CB 1.473 39.877 39.000 -0.993 0.000 1.144 418 F HN 0.352 nan 8.300 nan 0.000 0.541 419 L N 5.901 126.877 121.223 -0.411 0.000 2.335 419 L HA 0.391 4.729 4.340 -0.003 0.000 0.268 419 L C -1.063 175.737 176.870 -0.116 0.000 1.037 419 L CA -0.524 54.194 54.840 -0.205 0.000 0.895 419 L CB 0.163 42.107 42.059 -0.192 0.000 1.266 419 L HN 0.251 nan 8.230 nan 0.000 0.439 420 L N 4.634 125.849 121.223 -0.013 0.000 2.652 420 L HA 0.013 4.352 4.340 -0.003 0.000 0.284 420 L C 1.462 178.346 176.870 0.023 0.000 1.204 420 L CA 0.605 55.466 54.840 0.035 0.000 1.105 420 L CB -1.211 40.916 42.059 0.114 0.000 1.393 420 L HN 0.690 nan 8.230 nan 0.000 0.452 421 D N 2.967 123.366 120.400 -0.002 0.000 2.119 421 D HA -0.148 4.490 4.640 -0.003 0.000 0.199 421 D C 0.222 176.536 176.300 0.024 0.000 0.987 421 D CA 1.381 55.389 54.000 0.013 0.000 0.858 421 D CB 0.525 41.329 40.800 0.007 0.000 1.008 421 D HN 0.577 nan 8.370 nan 0.000 0.450 422 E N 0.368 120.581 120.200 0.022 0.000 2.070 422 E HA 0.274 4.622 4.350 -0.003 0.000 0.261 422 E C -0.452 176.167 176.600 0.031 0.000 0.926 422 E CA -0.235 56.180 56.400 0.026 0.000 0.760 422 E CB 1.210 30.923 29.700 0.022 0.000 1.133 422 E HN 0.342 nan 8.360 nan 0.000 0.420 423 I N 1.181 121.772 120.570 0.035 0.000 2.243 423 I HA 0.317 4.485 4.170 -0.003 0.000 0.289 423 I C -0.439 175.697 176.117 0.032 0.000 1.140 423 I CA -0.291 61.032 61.300 0.039 0.000 1.289 423 I CB -0.175 37.853 38.000 0.047 0.000 1.498 423 I HN 0.379 nan 8.210 nan 0.000 0.561 424 D N 2.501 122.919 120.400 0.029 0.000 3.060 424 D HA -0.114 4.524 4.640 -0.003 0.000 0.590 424 D C 0.257 176.571 176.300 0.024 0.000 0.629 424 D CA -0.242 53.773 54.000 0.026 0.000 1.082 424 D CB -0.426 40.389 40.800 0.025 0.000 1.508 424 D HN 0.441 nan 8.370 nan 0.000 0.290 425 K N 0.818 121.232 120.400 0.024 0.000 3.129 425 K HA 0.416 4.734 4.320 -0.003 0.000 0.241 425 K C -0.037 176.577 176.600 0.024 0.000 1.239 425 K CA -0.069 56.231 56.287 0.022 0.000 1.239 425 K CB 0.374 32.886 32.500 0.021 0.000 1.347 425 K HN 0.125 nan 8.250 nan 0.000 0.435 426 M N 1.110 120.725 119.600 0.025 0.000 2.044 426 M HA 0.104 4.582 4.480 -0.003 0.000 0.333 426 M C -0.151 176.163 176.300 0.024 0.000 1.004 426 M CA -0.113 55.203 55.300 0.026 0.000 0.954 426 M CB 1.593 34.211 32.600 0.030 0.000 1.468 426 M HN 0.300 nan 8.290 nan 0.000 0.414 438 M N 0.212 119.829 119.600 0.028 0.000 2.514 438 M HA 0.238 4.716 4.480 -0.003 0.000 0.258 438 M C 1.342 177.656 176.300 0.023 0.000 1.119 438 M CA 0.583 55.905 55.300 0.036 0.000 1.111 438 M CB -0.317 32.324 32.600 0.069 0.000 1.390 438 M HN 0.142 nan 8.290 nan 0.000 0.475 439 L N 1.563 122.794 121.223 0.013 0.000 2.324 439 L HA -0.400 3.938 4.340 -0.003 0.000 0.237 439 L C 2.369 179.232 176.870 -0.011 0.000 1.137 439 L CA 3.007 57.845 54.840 -0.003 0.000 0.855 439 L CB -2.400 39.654 42.059 -0.010 0.000 0.961 439 L HN 0.678 nan 8.230 nan 0.000 0.446 440 E N -0.619 119.565 120.200 -0.027 0.000 2.301 440 E HA -0.325 4.023 4.350 -0.003 0.000 0.224 440 E C 2.095 178.695 176.600 0.001 0.000 1.092 440 E CA 2.639 59.006 56.400 -0.055 0.000 0.913 440 E CB -0.236 29.384 29.700 -0.133 0.000 0.776 440 E HN 0.355 nan 8.360 nan 0.000 0.465 441 V N -0.271 119.695 119.914 0.087 0.000 2.809 441 V HA -0.134 3.985 4.120 -0.003 0.000 0.256 441 V C 1.702 177.758 176.094 -0.063 0.000 1.080 441 V CA 1.725 64.181 62.300 0.260 0.000 1.102 441 V CB -0.025 31.993 31.823 0.325 0.000 0.705 441 V HN 0.321 nan 8.190 nan 0.000 0.475 442 L N -1.240 119.911 121.223 -0.121 0.000 2.685 442 L HA 0.370 4.708 4.340 -0.003 0.000 0.235 442 L C 0.944 177.730 176.870 -0.141 0.000 1.070 442 L CA 0.095 54.788 54.840 -0.245 0.000 0.888 442 L CB -0.171 41.763 42.059 -0.210 0.000 1.203 442 L HN 0.070 nan 8.230 nan 0.000 0.499 443 D N 2.525 122.880 120.400 -0.074 0.000 2.554 443 D HA -0.048 4.590 4.640 -0.003 0.000 0.251 443 D C -1.556 174.716 176.300 -0.047 0.000 1.213 443 D CA -0.891 53.079 54.000 -0.049 0.000 0.900 443 D CB 1.396 42.176 40.800 -0.033 0.000 1.135 443 D HN -0.047 nan 8.370 nan 0.000 0.522 444 P HA -0.193 nan 4.420 nan 0.000 0.218 444 P C 0.938 178.225 177.300 -0.022 0.000 1.154 444 P CA 1.394 64.472 63.100 -0.036 0.000 0.872 444 P CB 0.255 31.940 31.700 -0.025 0.000 0.790 445 E N -0.986 119.203 120.200 -0.018 0.000 2.072 445 E HA -0.211 4.137 4.350 -0.003 0.000 0.191 445 E C 2.185 178.781 176.600 -0.007 0.000 0.985 445 E CA 0.945 57.338 56.400 -0.011 0.000 0.801 445 E CB -0.220 29.473 29.700 -0.012 0.000 0.750 445 E HN 0.367 nan 8.360 nan 0.000 0.452 446 Q N 0.629 120.424 119.800 -0.010 0.000 2.324 446 Q HA -0.103 4.235 4.340 -0.003 0.000 0.207 446 Q C 1.799 177.815 176.000 0.027 0.000 0.928 446 Q CA 0.787 56.588 55.803 -0.003 0.000 0.890 446 Q CB 0.156 28.882 28.738 -0.021 0.000 1.001 446 Q HN 0.169 nan 8.270 nan 0.000 0.517 447 N N 0.895 119.609 118.700 0.022 0.000 2.182 447 N HA -0.279 4.459 4.740 -0.003 0.000 0.192 447 N C 1.571 177.143 175.510 0.103 0.000 1.007 447 N CA 2.129 55.216 53.050 0.062 0.000 0.873 447 N CB -1.039 37.413 38.487 -0.058 0.000 0.998 447 N HN 0.330 nan 8.380 nan 0.000 0.436 448 S N -0.553 115.183 115.700 0.060 0.000 2.378 448 S HA -0.156 4.312 4.470 -0.003 0.000 0.221 448 S C 1.213 175.884 174.600 0.118 0.000 1.037 448 S CA 1.091 59.332 58.200 0.069 0.000 1.069 448 S CB -1.043 62.179 63.200 0.037 0.000 1.006 448 S HN 0.413 nan 8.310 nan 0.000 0.423 449 S N 1.030 116.790 115.700 0.100 0.000 2.422 449 S HA 0.487 4.955 4.470 -0.003 0.000 0.283 449 S C -0.990 173.708 174.600 0.163 0.000 1.163 449 S CA -0.833 57.438 58.200 0.118 0.000 1.054 449 S CB -0.715 62.519 63.200 0.056 0.000 0.967 449 S HN 0.365 nan 8.310 nan 0.000 0.499 450 F N 4.875 124.879 119.950 0.090 0.000 2.482 450 F HA 0.605 5.131 4.527 -0.003 0.000 0.331 450 F C 0.277 176.118 175.800 0.069 0.000 1.115 450 F CA -0.382 57.660 58.000 0.071 0.000 0.955 450 F CB 1.689 40.746 39.000 0.096 0.000 1.136 450 F HN 0.625 nan 8.300 nan 0.000 0.452 451 S N 3.089 118.506 115.700 -0.471 0.000 2.704 451 S HA 0.761 5.230 4.470 -0.003 0.000 0.305 451 S C -1.451 172.919 174.600 -0.382 0.000 1.107 451 S CA -0.604 57.420 58.200 -0.293 0.000 0.993 451 S CB 2.070 65.076 63.200 -0.324 0.000 1.110 451 S HN 0.714 nan 8.310 nan 0.000 0.534 452 D N -0.658 119.596 120.400 -0.244 0.000 2.633 452 D HA 0.189 4.827 4.640 -0.003 0.000 0.198 452 D C -0.771 175.376 176.300 -0.255 0.000 1.273 452 D CA -0.384 53.463 54.000 -0.255 0.000 0.830 452 D CB 0.617 41.433 40.800 0.027 0.000 1.771 452 D HN 0.648 nan 8.370 nan 0.000 0.547 453 H N 2.918 121.846 119.070 -0.236 0.000 2.935 453 H HA 0.009 4.563 4.556 -0.003 0.000 0.376 453 H C 0.385 175.540 175.328 -0.287 0.000 1.307 453 H CA 1.106 56.904 56.048 -0.417 0.000 1.442 453 H CB 0.165 29.381 29.762 -0.910 0.000 1.427 453 H HN 0.728 nan 8.280 nan 0.000 0.615 454 Y N -1.319 119.118 120.300 0.228 0.000 4.079 454 Y HA -0.210 4.339 4.550 -0.003 0.000 0.223 454 Y C 1.153 177.152 175.900 0.165 0.000 1.155 454 Y CA 0.238 58.447 58.100 0.182 0.000 1.805 454 Y CB -1.035 37.521 38.460 0.160 0.000 1.571 454 Y HN 0.454 nan 8.280 nan 0.000 0.654 455 I N -0.857 119.871 120.570 0.265 0.000 3.578 455 I HA -0.076 4.092 4.170 -0.003 0.000 0.394 455 I C 0.365 176.599 176.117 0.196 0.000 0.857 455 I CA 0.159 61.592 61.300 0.222 0.000 1.092 455 I CB -0.364 37.739 38.000 0.171 0.000 3.302 455 I HN 0.199 nan 8.210 nan 0.000 0.927 456 E N 3.038 123.323 120.200 0.142 0.000 3.580 456 E HA -0.141 4.207 4.350 -0.003 0.000 0.260 456 E C 0.193 176.869 176.600 0.127 0.000 0.828 456 E CA 1.279 57.730 56.400 0.085 0.000 0.984 456 E CB -0.114 29.630 29.700 0.073 0.000 0.826 456 E HN 0.322 nan 8.360 nan 0.000 0.555 457 E N 2.113 122.395 120.200 0.137 0.000 2.597 457 E HA 0.034 4.382 4.350 -0.003 0.000 0.310 457 E C -0.808 175.924 176.600 0.220 0.000 0.970 457 E CA -0.280 56.222 56.400 0.171 0.000 0.819 457 E CB 1.299 31.129 29.700 0.216 0.000 1.267 457 E HN 0.287 nan 8.360 nan 0.000 0.411 458 T N 2.651 117.308 114.554 0.171 0.000 2.854 458 T HA 0.200 4.548 4.350 -0.003 0.000 0.336 458 T C -0.692 174.217 174.700 0.348 0.000 1.095 458 T CA 0.636 62.856 62.100 0.200 0.000 1.118 458 T CB 0.071 69.012 68.868 0.121 0.000 1.025 458 T HN 0.356 nan 8.240 nan 0.000 0.549 459 F N 2.077 122.152 119.950 0.209 0.000 2.628 459 F HA 0.370 4.895 4.527 -0.003 0.000 0.309 459 F C -1.088 174.812 175.800 0.167 0.000 1.108 459 F CA -1.134 56.997 58.000 0.219 0.000 0.971 459 F CB 1.885 41.014 39.000 0.215 0.000 1.279 459 F HN 0.522 nan 8.300 nan 0.000 0.441 460 D N 4.914 125.277 120.400 -0.062 0.000 2.280 460 D HA 0.372 5.010 4.640 -0.003 0.000 0.243 460 D C -0.180 176.217 176.300 0.162 0.000 1.129 460 D CA 0.111 54.135 54.000 0.039 0.000 0.848 460 D CB 1.050 41.806 40.800 -0.072 0.000 1.107 460 D HN 0.589 nan 8.370 nan 0.000 0.471 461 L N 2.974 124.288 121.223 0.150 0.000 3.110 461 L HA 0.157 4.495 4.340 -0.003 0.000 0.266 461 L C 1.706 178.609 176.870 0.055 0.000 1.257 461 L CA -0.271 54.625 54.840 0.094 0.000 1.038 461 L CB 0.124 42.180 42.059 -0.005 0.000 1.395 461 L HN 0.280 nan 8.230 nan 0.000 0.566 462 S N 0.827 116.555 115.700 0.047 0.000 2.427 462 S HA -0.203 4.265 4.470 -0.003 0.000 0.231 462 S C 0.864 175.488 174.600 0.040 0.000 1.045 462 S CA 1.672 59.890 58.200 0.031 0.000 1.154 462 S CB -0.181 63.033 63.200 0.023 0.000 1.093 462 S HN 0.339 nan 8.310 nan 0.000 0.422 463 K N 1.838 122.266 120.400 0.046 0.000 2.142 463 K HA 0.394 4.712 4.320 -0.003 0.000 0.250 463 K C -1.416 175.230 176.600 0.076 0.000 1.148 463 K CA 0.039 56.359 56.287 0.055 0.000 1.040 463 K CB 0.548 33.074 32.500 0.042 0.000 1.569 463 K HN 0.046 nan 8.250 nan 0.000 0.361 464 V N 3.179 123.165 119.914 0.120 0.000 2.516 464 V HA 0.090 4.208 4.120 -0.003 0.000 0.271 464 V C -0.711 175.552 176.094 0.282 0.000 0.992 464 V CA -0.914 61.480 62.300 0.156 0.000 0.857 464 V CB 1.195 33.142 31.823 0.208 0.000 1.047 464 V HN 0.512 nan 8.190 nan 0.000 0.455 465 L N 4.848 126.185 121.223 0.191 0.000 2.698 465 L HA 0.294 4.632 4.340 -0.003 0.000 0.272 465 L C -0.676 176.324 176.870 0.216 0.000 1.154 465 L CA 1.018 56.001 54.840 0.239 0.000 0.964 465 L CB -0.307 41.870 42.059 0.197 0.000 1.272 465 L HN 0.394 nan 8.230 nan 0.000 0.483 466 F N 5.892 125.880 119.950 0.064 0.000 2.399 466 F HA 0.556 5.081 4.527 -0.003 0.000 0.334 466 F C 0.654 176.474 175.800 0.033 0.000 1.097 466 F CA -0.429 57.597 58.000 0.044 0.000 1.076 466 F CB 1.212 40.217 39.000 0.008 0.000 1.162 466 F HN 0.267 nan 8.300 nan 0.000 0.495 467 I N 1.981 122.632 120.570 0.135 0.000 2.802 467 I HA 0.668 4.836 4.170 -0.003 0.000 0.298 467 I C -1.012 175.144 176.117 0.065 0.000 1.176 467 I CA -1.086 60.257 61.300 0.072 0.000 1.025 467 I CB 2.189 40.217 38.000 0.046 0.000 1.243 467 I HN 0.597 nan 8.210 nan 0.000 0.424 468 A N 3.091 125.940 122.820 0.048 0.000 2.386 468 A HA 0.864 5.182 4.320 -0.003 0.000 0.311 468 A C -0.494 177.108 177.584 0.031 0.000 1.068 468 A CA -0.469 51.597 52.037 0.047 0.000 0.743 468 A CB 1.579 20.611 19.000 0.053 0.000 1.258 468 A HN 0.644 nan 8.150 nan 0.000 0.429 469 T N 0.747 115.321 114.554 0.034 0.000 2.936 469 T HA 0.855 5.204 4.350 -0.003 0.000 0.282 469 T C -0.026 174.689 174.700 0.025 0.000 1.003 469 T CA 0.436 62.553 62.100 0.029 0.000 1.005 469 T CB 1.543 70.432 68.868 0.035 0.000 1.097 469 T HN 2.002 nan 8.240 nan 0.000 0.532 470 A N 1.080 123.912 122.820 0.021 0.000 2.571 470 A HA 0.560 4.879 4.320 -0.003 0.000 0.296 470 A C -0.527 177.068 177.584 0.017 0.000 1.005 470 A CA -0.839 51.210 52.037 0.021 0.000 0.682 470 A CB 0.469 19.482 19.000 0.021 0.000 1.292 470 A HN 0.761 nan 8.150 nan 0.000 0.420 471 N N 0.658 119.370 118.700 0.019 0.000 3.048 471 N HA 0.175 4.913 4.740 -0.003 0.000 0.225 471 N C 0.238 175.767 175.510 0.031 0.000 1.103 471 N CA -0.071 52.989 53.050 0.017 0.000 1.182 471 N CB -0.021 38.473 38.487 0.011 0.000 1.553 471 N HN 0.572 nan 8.380 nan 0.000 0.584 472 N N 1.754 120.473 118.700 0.032 0.000 2.466 472 N HA 0.102 4.841 4.740 -0.003 0.000 0.263 472 N C 0.281 175.813 175.510 0.038 0.000 1.178 472 N CA 0.061 53.137 53.050 0.043 0.000 0.983 472 N CB -0.056 38.452 38.487 0.036 0.000 1.331 472 N HN 0.305 nan 8.380 nan 0.000 0.500 473 L N 1.898 123.146 121.223 0.043 0.000 2.556 473 L HA -0.222 4.116 4.340 -0.003 0.000 0.230 473 L C 1.938 178.822 176.870 0.023 0.000 1.163 473 L CA 0.809 55.668 54.840 0.030 0.000 0.819 473 L CB -0.366 41.710 42.059 0.028 0.000 0.939 473 L HN 0.601 nan 8.230 nan 0.000 0.452 474 A N -0.212 122.623 122.820 0.025 0.000 1.836 474 A HA -0.286 4.032 4.320 -0.003 0.000 0.212 474 A C 2.332 179.926 177.584 0.018 0.000 1.243 474 A CA 2.215 54.263 52.037 0.018 0.000 0.620 474 A CB -1.352 17.660 19.000 0.020 0.000 0.889 474 A HN 0.377 nan 8.150 nan 0.000 0.463 475 T N -0.481 114.085 114.554 0.019 0.000 2.814 475 T HA -0.222 4.126 4.350 -0.003 0.000 0.264 475 T C 0.788 175.499 174.700 0.019 0.000 1.050 475 T CA 1.400 63.511 62.100 0.019 0.000 1.147 475 T CB -1.082 67.799 68.868 0.020 0.000 0.833 475 T HN 0.304 nan 8.240 nan 0.000 0.498 476 I N 2.549 123.131 120.570 0.020 0.000 2.919 476 I HA 0.050 4.219 4.170 -0.003 0.000 0.303 476 I C -2.058 174.068 176.117 0.016 0.000 1.221 476 I CA -1.381 59.930 61.300 0.020 0.000 1.444 476 I CB 0.523 38.535 38.000 0.019 0.000 1.331 476 I HN 0.213 nan 8.210 nan 0.000 0.572 477 P HA 0.073 nan 4.420 nan 0.000 0.276 477 P C 0.854 178.160 177.300 0.010 0.000 1.253 477 P CA -0.089 63.019 63.100 0.013 0.000 0.766 477 P CB 1.096 32.805 31.700 0.015 0.000 0.845 478 G N 6.203 115.007 108.800 0.007 0.000 2.679 478 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.222 478 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.222 478 G C -0.953 173.949 174.900 0.004 0.000 1.164 478 G CA 1.019 46.121 45.100 0.004 0.000 0.769 478 G HN 0.408 nan 8.290 nan 0.000 0.610 479 P HA -0.118 nan 4.420 nan 0.000 0.217 479 P C 2.094 179.396 177.300 0.004 0.000 1.162 479 P CA 1.025 64.127 63.100 0.003 0.000 0.901 479 P CB -0.098 31.604 31.700 0.004 0.000 0.793 480 L N -1.072 120.155 121.223 0.008 0.000 2.023 480 L HA -0.079 4.259 4.340 -0.003 0.000 0.205 480 L C 2.550 179.425 176.870 0.009 0.000 1.073 480 L CA 1.718 56.564 54.840 0.010 0.000 0.745 480 L CB -1.693 40.377 42.059 0.017 0.000 0.900 480 L HN 0.003 nan 8.230 nan 0.000 0.435 481 R N 0.144 120.649 120.500 0.010 0.000 2.226 481 R HA -0.203 4.136 4.340 -0.003 0.000 0.246 481 R C 1.378 177.681 176.300 0.006 0.000 1.161 481 R CA 1.601 57.706 56.100 0.008 0.000 0.997 481 R CB 0.018 30.322 30.300 0.007 0.000 0.870 481 R HN 0.465 nan 8.270 nan 0.000 0.465 482 D N -0.541 119.862 120.400 0.004 0.000 2.277 482 D HA -0.027 4.612 4.640 -0.003 0.000 0.209 482 D C 1.577 177.879 176.300 0.003 0.000 0.970 482 D CA 0.345 54.347 54.000 0.003 0.000 0.874 482 D CB -0.032 40.768 40.800 0.001 0.000 0.982 482 D HN 0.152 nan 8.370 nan 0.000 0.504 483 R N 0.616 121.117 120.500 0.002 0.000 2.280 483 R HA 0.059 4.398 4.340 -0.003 0.000 0.207 483 R C 1.104 177.406 176.300 0.004 0.000 1.043 483 R CA 0.282 56.381 56.100 -0.002 0.000 1.006 483 R CB -0.198 30.096 30.300 -0.009 0.000 0.885 483 R HN 0.373 nan 8.270 nan 0.000 0.467 484 M N -1.037 118.569 119.600 0.009 0.000 2.464 484 M HA 0.404 4.883 4.480 -0.003 0.000 0.308 484 M C -0.699 175.609 176.300 0.013 0.000 1.127 484 M CA -0.684 54.625 55.300 0.014 0.000 0.913 484 M CB 2.781 35.390 32.600 0.016 0.000 1.689 484 M HN -0.256 nan 8.290 nan 0.000 0.445 485 E N 3.178 123.387 120.200 0.015 0.000 2.227 485 E HA 0.491 4.840 4.350 -0.003 0.000 0.282 485 E C -1.561 175.031 176.600 -0.013 0.000 1.015 485 E CA -0.562 55.844 56.400 0.010 0.000 0.823 485 E CB 1.223 30.943 29.700 0.034 0.000 1.081 485 E HN 0.794 nan 8.360 nan 0.000 0.396 486 I N 5.723 126.287 120.570 -0.010 0.000 2.412 486 I HA 0.337 4.506 4.170 -0.003 0.000 0.296 486 I C -0.223 175.881 176.117 -0.022 0.000 0.987 486 I CA -0.823 60.468 61.300 -0.016 0.000 1.180 486 I CB 1.330 39.326 38.000 -0.007 0.000 1.340 486 I HN 0.477 nan 8.210 nan 0.000 0.455 487 I N 5.128 125.679 120.570 -0.031 0.000 2.498 487 I HA 0.321 4.489 4.170 -0.003 0.000 0.290 487 I C -0.987 175.113 176.117 -0.028 0.000 1.032 487 I CA -0.816 60.465 61.300 -0.033 0.000 1.073 487 I CB 1.850 39.820 38.000 -0.051 0.000 1.251 487 I HN 0.481 nan 8.210 nan 0.000 0.426 488 N N 6.688 125.374 118.700 -0.023 0.000 2.437 488 N HA 0.449 5.188 4.740 -0.003 0.000 0.259 488 N C -0.615 174.868 175.510 -0.044 0.000 0.983 488 N CA -0.560 52.476 53.050 -0.022 0.000 0.937 488 N CB 1.223 39.708 38.487 -0.003 0.000 1.122 488 N HN 0.385 nan 8.380 nan 0.000 0.499 489 I N 0.453 120.989 120.570 -0.058 0.000 2.472 489 I HA 0.340 4.509 4.170 -0.003 0.000 0.290 489 I C 0.980 177.017 176.117 -0.133 0.000 1.016 489 I CA -0.461 60.780 61.300 -0.097 0.000 1.348 489 I CB 1.070 39.017 38.000 -0.087 0.000 1.417 489 I HN 0.547 nan 8.210 nan 0.000 0.521 490 A N 3.856 126.548 122.820 -0.213 0.000 1.993 490 A HA 0.615 4.933 4.320 -0.003 0.000 0.207 490 A C 1.039 178.467 177.584 -0.261 0.000 1.224 490 A CA 0.675 52.596 52.037 -0.193 0.000 0.749 490 A CB -0.035 18.875 19.000 -0.150 0.000 0.884 490 A HN 1.224 nan 8.150 nan 0.000 0.467 491 G N -2.236 106.268 108.800 -0.493 0.000 2.362 491 G HA2 0.222 4.180 3.960 -0.003 0.000 0.517 491 G HA3 0.222 4.180 3.960 -0.003 0.000 0.517 491 G C -1.150 173.364 174.900 -0.643 0.000 1.256 491 G CA -0.417 44.401 45.100 -0.470 0.000 1.027 491 G HN 0.692 nan 8.290 nan 0.000 0.491 492 Y N -0.423 119.881 120.300 0.007 0.000 2.519 492 Y HA 0.570 5.118 4.550 -0.003 0.000 0.336 492 Y C 0.747 176.666 175.900 0.031 0.000 1.089 492 Y CA -0.206 57.904 58.100 0.018 0.000 1.025 492 Y CB 1.831 40.296 38.460 0.007 0.000 1.318 492 Y HN 0.811 nan 8.280 nan 0.000 0.452 493 T N 0.326 115.005 114.554 0.208 0.000 2.898 493 T HA 0.096 4.445 4.350 -0.003 0.000 0.301 493 T C 1.159 175.945 174.700 0.144 0.000 1.049 493 T CA -0.592 61.604 62.100 0.160 0.000 1.095 493 T CB 1.062 70.002 68.868 0.119 0.000 0.976 493 T HN 0.743 nan 8.240 nan 0.000 0.539 494 E N 0.232 120.529 120.200 0.161 0.000 2.086 494 E HA -0.198 4.150 4.350 -0.003 0.000 0.205 494 E C 2.082 178.714 176.600 0.052 0.000 1.027 494 E CA 1.141 57.602 56.400 0.101 0.000 0.830 494 E CB -0.141 29.628 29.700 0.116 0.000 0.751 494 E HN 0.494 nan 8.360 nan 0.000 0.456 495 I N 1.506 122.117 120.570 0.067 0.000 2.091 495 I HA -0.338 3.830 4.170 -0.003 0.000 0.240 495 I C 2.262 178.364 176.117 -0.025 0.000 1.046 495 I CA 1.647 62.963 61.300 0.028 0.000 1.306 495 I CB -1.211 36.819 38.000 0.050 0.000 1.018 495 I HN 0.213 nan 8.210 nan 0.000 0.404 496 E N 0.325 120.530 120.200 0.010 0.000 2.023 496 E HA -0.265 4.083 4.350 -0.003 0.000 0.196 496 E C 2.212 178.667 176.600 -0.241 0.000 1.003 496 E CA 1.635 57.998 56.400 -0.061 0.000 0.809 496 E CB -0.106 29.682 29.700 0.147 0.000 0.755 496 E HN 0.415 nan 8.360 nan 0.000 0.449 497 K N 0.421 120.726 120.400 -0.158 0.000 2.034 497 K HA -0.244 4.074 4.320 -0.003 0.000 0.214 497 K C 2.225 178.699 176.600 -0.209 0.000 1.051 497 K CA 1.516 57.674 56.287 -0.215 0.000 0.931 497 K CB -0.390 32.061 32.500 -0.082 0.000 0.715 497 K HN 0.049 nan 8.250 nan 0.000 0.446 498 L N 1.753 122.890 121.223 -0.143 0.000 1.997 498 L HA -0.261 4.077 4.340 -0.003 0.000 0.216 498 L C 2.025 178.792 176.870 -0.171 0.000 1.074 498 L CA 1.947 56.713 54.840 -0.123 0.000 0.763 498 L CB -0.375 41.637 42.059 -0.079 0.000 0.890 498 L HN 0.180 nan 8.230 nan 0.000 0.434 499 E N -0.013 120.028 120.200 -0.265 0.000 2.072 499 E HA -0.186 4.162 4.350 -0.003 0.000 0.191 499 E C 2.337 178.729 176.600 -0.346 0.000 0.985 499 E CA 1.778 57.975 56.400 -0.337 0.000 0.801 499 E CB -0.314 29.029 29.700 -0.596 0.000 0.750 499 E HN 0.666 nan 8.360 nan 0.000 0.452 500 I N 0.932 121.222 120.570 -0.467 0.000 2.151 500 I HA -0.282 3.886 4.170 -0.003 0.000 0.243 500 I C 2.526 178.544 176.117 -0.165 0.000 1.080 500 I CA 0.971 62.054 61.300 -0.361 0.000 1.339 500 I CB -0.910 36.824 38.000 -0.444 0.000 1.039 500 I HN -0.067 nan 8.210 nan 0.000 0.409 501 V N 1.255 121.077 119.914 -0.153 0.000 2.231 501 V HA -0.345 3.773 4.120 -0.003 0.000 0.250 501 V C 2.566 178.630 176.094 -0.049 0.000 1.058 501 V CA 2.244 64.490 62.300 -0.090 0.000 1.022 501 V CB -0.803 30.964 31.823 -0.093 0.000 0.640 501 V HN 0.410 nan 8.190 nan 0.000 0.445 502 K N -0.456 119.914 120.400 -0.051 0.000 2.025 502 K HA -0.150 4.169 4.320 -0.003 0.000 0.207 502 K C 1.760 178.366 176.600 0.011 0.000 1.049 502 K CA 1.721 57.991 56.287 -0.028 0.000 0.933 502 K CB -0.202 32.277 32.500 -0.035 0.000 0.714 502 K HN 0.457 nan 8.250 nan 0.000 0.438 503 D N -1.349 119.106 120.400 0.091 0.000 2.367 503 D HA 0.020 4.658 4.640 -0.003 0.000 0.207 503 D C 1.013 177.330 176.300 0.029 0.000 1.034 503 D CA 0.840 54.902 54.000 0.104 0.000 0.861 503 D CB 0.455 41.378 40.800 0.205 0.000 0.943 503 D HN 0.285 nan 8.370 nan 0.000 0.515 504 H N -1.073 117.966 119.070 -0.052 0.000 1.955 504 H HA 0.296 4.850 4.556 -0.003 0.000 0.196 504 H C 1.951 177.240 175.328 -0.065 0.000 0.891 504 H CA -0.272 55.740 56.048 -0.059 0.000 1.001 504 H CB 0.137 29.858 29.762 -0.067 0.000 1.195 504 H HN -0.170 nan 8.280 nan 0.000 0.384 505 L N 0.407 121.674 121.223 0.074 0.000 1.956 505 L HA -0.193 4.145 4.340 -0.003 0.000 0.216 505 L C 2.223 179.089 176.870 -0.006 0.000 1.073 505 L CA 1.349 56.192 54.840 0.006 0.000 0.762 505 L CB -0.356 41.683 42.059 -0.034 0.000 0.889 505 L HN 0.209 nan 8.230 nan 0.000 0.433 506 L N 0.290 121.499 121.223 -0.023 0.000 1.944 506 L HA -0.144 4.194 4.340 -0.003 0.000 0.218 506 L C -0.226 176.626 176.870 -0.029 0.000 1.075 506 L CA 2.360 57.176 54.840 -0.040 0.000 0.767 506 L CB -2.341 39.684 42.059 -0.058 0.000 0.890 506 L HN 0.030 nan 8.230 nan 0.000 0.434 507 P HA -0.270 nan 4.420 nan 0.000 0.217 507 P C 1.653 178.942 177.300 -0.017 0.000 1.162 507 P CA 2.150 65.231 63.100 -0.032 0.000 0.901 507 P CB -0.167 31.505 31.700 -0.048 0.000 0.793 508 K N -0.600 119.792 120.400 -0.013 0.000 2.059 508 K HA -0.260 4.059 4.320 -0.003 0.000 0.212 508 K C 2.166 178.781 176.600 0.026 0.000 1.050 508 K CA 1.603 57.887 56.287 -0.004 0.000 0.927 508 K CB -0.296 32.202 32.500 -0.003 0.000 0.714 508 K HN 0.056 nan 8.250 nan 0.000 0.447 509 Q N 0.326 120.152 119.800 0.043 0.000 2.123 509 Q HA -0.073 4.265 4.340 -0.003 0.000 0.199 509 Q C 2.215 178.310 176.000 0.157 0.000 0.966 509 Q CA 0.820 56.697 55.803 0.124 0.000 0.845 509 Q CB -0.051 28.729 28.738 0.070 0.000 0.907 509 Q HN 0.414 nan 8.270 nan 0.000 0.439 510 I N 1.211 121.807 120.570 0.043 0.000 2.052 510 I HA -0.300 3.868 4.170 -0.003 0.000 0.235 510 I C 2.368 178.522 176.117 0.062 0.000 1.046 510 I CA 1.335 62.651 61.300 0.028 0.000 1.308 510 I CB -0.940 37.053 38.000 -0.011 0.000 1.031 510 I HN 0.231 nan 8.210 nan 0.000 0.395 511 K N 0.957 121.376 120.400 0.031 0.000 2.218 511 K HA -0.245 4.073 4.320 -0.003 0.000 0.205 511 K C 1.929 178.541 176.600 0.021 0.000 1.046 511 K CA 1.690 57.986 56.287 0.016 0.000 0.933 511 K CB -0.049 32.448 32.500 -0.005 0.000 0.728 511 K HN 0.391 nan 8.250 nan 0.000 0.454 512 E N -0.868 119.355 120.200 0.039 0.000 2.170 512 E HA -0.097 4.252 4.350 -0.003 0.000 0.191 512 E C 0.361 176.916 176.600 -0.076 0.000 0.981 512 E CA 0.448 56.835 56.400 -0.022 0.000 0.830 512 E CB 0.149 29.826 29.700 -0.038 0.000 0.775 512 E HN 0.364 nan 8.360 nan 0.000 0.470 513 H N -0.332 118.728 119.070 -0.016 0.000 2.770 513 H HA 0.263 4.817 4.556 -0.003 0.000 0.315 513 H C 0.050 175.372 175.328 -0.011 0.000 1.127 513 H CA 0.373 56.414 56.048 -0.011 0.000 1.155 513 H CB 0.126 29.882 29.762 -0.009 0.000 1.397 513 H HN 0.196 nan 8.280 nan 0.000 0.538 514 G N 2.041 110.875 108.800 0.057 0.000 2.310 514 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.235 514 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.235 514 G C -0.029 174.894 174.900 0.039 0.000 0.339 514 G CA 1.238 46.358 45.100 0.034 0.000 1.058 514 G HN 0.599 nan 8.290 nan 0.000 0.460 515 L N -2.162 119.080 121.223 0.032 0.000 2.892 515 L HA 0.773 5.111 4.340 -0.003 0.000 0.269 515 L C -0.557 176.315 176.870 0.004 0.000 1.058 515 L CA -1.754 53.096 54.840 0.017 0.000 0.923 515 L CB 1.212 43.282 42.059 0.019 0.000 1.518 515 L HN -0.030 nan 8.230 nan 0.000 0.402 516 K N 1.021 121.419 120.400 -0.003 0.000 2.154 516 K HA 0.203 4.521 4.320 -0.003 0.000 0.264 516 K C 0.329 176.918 176.600 -0.018 0.000 1.008 516 K CA -0.593 55.688 56.287 -0.010 0.000 0.937 516 K CB 1.888 34.382 32.500 -0.010 0.000 1.002 516 K HN 0.613 nan 8.250 nan 0.000 0.469 517 K N 1.384 121.771 120.400 -0.021 0.000 2.152 517 K HA -0.124 4.194 4.320 -0.003 0.000 0.206 517 K C 1.323 177.905 176.600 -0.029 0.000 1.048 517 K CA 1.817 58.087 56.287 -0.028 0.000 0.933 517 K CB -0.374 32.109 32.500 -0.029 0.000 0.721 517 K HN 0.566 nan 8.250 nan 0.000 0.447 518 S N -1.009 114.678 115.700 -0.022 0.000 2.660 518 S HA 0.036 4.504 4.470 -0.003 0.000 0.223 518 S C 1.292 175.880 174.600 -0.020 0.000 0.963 518 S CA 0.590 58.778 58.200 -0.020 0.000 0.932 518 S CB -0.364 62.826 63.200 -0.015 0.000 0.775 518 S HN 0.405 nan 8.310 nan 0.000 0.531 519 N N 0.241 118.928 118.700 -0.022 0.000 2.356 519 N HA 0.352 5.090 4.740 -0.003 0.000 0.178 519 N C -0.599 174.894 175.510 -0.029 0.000 1.075 519 N CA 0.083 53.121 53.050 -0.019 0.000 0.889 519 N CB 0.505 38.984 38.487 -0.014 0.000 0.999 519 N HN 0.351 nan 8.380 nan 0.000 0.464 520 L N 0.377 121.573 121.223 -0.045 0.000 2.787 520 L HA 0.304 4.642 4.340 -0.003 0.000 0.260 520 L C -2.196 174.623 176.870 -0.086 0.000 0.921 520 L CA -0.353 54.443 54.840 -0.074 0.000 0.984 520 L CB 1.462 43.465 42.059 -0.093 0.000 1.519 520 L HN -0.165 nan 8.230 nan 0.000 0.452 521 Q N 3.703 123.444 119.800 -0.098 0.000 2.359 521 Q HA 0.831 5.169 4.340 -0.003 0.000 0.274 521 Q C -1.825 174.100 176.000 -0.125 0.000 1.074 521 Q CA -0.898 54.847 55.803 -0.095 0.000 0.810 521 Q CB 2.309 31.007 28.738 -0.067 0.000 1.342 521 Q HN 0.772 nan 8.270 nan 0.000 0.427 522 L N 0.642 121.789 121.223 -0.128 0.000 2.341 522 L HA 0.694 5.032 4.340 -0.003 0.000 0.278 522 L C -0.191 176.621 176.870 -0.097 0.000 1.005 522 L CA -1.249 53.508 54.840 -0.139 0.000 0.818 522 L CB 1.430 43.381 42.059 -0.179 0.000 1.259 522 L HN 0.350 nan 8.230 nan 0.000 0.418 523 R N 1.191 121.640 120.500 -0.085 0.000 2.594 523 R HA 0.068 4.406 4.340 -0.003 0.000 0.272 523 R C 0.182 176.448 176.300 -0.058 0.000 1.074 523 R CA -0.458 55.606 56.100 -0.060 0.000 1.105 523 R CB 0.905 31.176 30.300 -0.048 0.000 1.008 523 R HN 0.716 nan 8.270 nan 0.000 0.472 524 D N 1.596 121.969 120.400 -0.045 0.000 2.127 524 D HA -0.246 4.392 4.640 -0.003 0.000 0.190 524 D C 1.686 177.963 176.300 -0.038 0.000 1.000 524 D CA 1.681 55.657 54.000 -0.041 0.000 0.839 524 D CB -0.041 40.742 40.800 -0.029 0.000 0.955 524 D HN 0.481 nan 8.370 nan 0.000 0.446 525 Q N 0.455 120.236 119.800 -0.031 0.000 2.152 525 Q HA -0.142 4.196 4.340 -0.003 0.000 0.206 525 Q C 1.818 177.802 176.000 -0.027 0.000 0.985 525 Q CA 2.062 57.850 55.803 -0.024 0.000 0.863 525 Q CB -0.515 28.212 28.738 -0.019 0.000 0.904 525 Q HN 0.276 nan 8.270 nan 0.000 0.422 526 A N 0.156 122.950 122.820 -0.045 0.000 1.873 526 A HA -0.121 4.198 4.320 -0.003 0.000 0.215 526 A C 2.109 179.653 177.584 -0.066 0.000 1.186 526 A CA 1.353 53.354 52.037 -0.060 0.000 0.616 526 A CB -0.695 18.251 19.000 -0.089 0.000 0.823 526 A HN 0.475 nan 8.150 nan 0.000 0.442 527 I N -0.144 120.383 120.570 -0.071 0.000 2.118 527 I HA -0.287 3.881 4.170 -0.003 0.000 0.241 527 I C 2.473 178.569 176.117 -0.036 0.000 1.070 527 I CA 1.233 62.492 61.300 -0.068 0.000 1.327 527 I CB -0.593 37.366 38.000 -0.068 0.000 1.034 527 I HN 0.268 nan 8.210 nan 0.000 0.405 528 L N 0.614 121.822 121.223 -0.024 0.000 1.978 528 L HA -0.315 4.023 4.340 -0.003 0.000 0.218 528 L C 2.342 179.235 176.870 0.038 0.000 1.075 528 L CA 2.332 57.168 54.840 -0.007 0.000 0.767 528 L CB -1.422 40.629 42.059 -0.014 0.000 0.890 528 L HN 0.306 nan 8.230 nan 0.000 0.434 529 D N -0.227 120.216 120.400 0.071 0.000 2.106 529 D HA -0.215 4.423 4.640 -0.003 0.000 0.191 529 D C 2.249 178.704 176.300 0.259 0.000 0.997 529 D CA 1.116 55.241 54.000 0.208 0.000 0.834 529 D CB -0.240 40.617 40.800 0.095 0.000 0.956 529 D HN 0.308 nan 8.370 nan 0.000 0.448 530 I N 0.526 121.125 120.570 0.047 0.000 2.181 530 I HA -0.315 3.853 4.170 -0.003 0.000 0.247 530 I C 2.305 178.533 176.117 0.184 0.000 1.081 530 I CA 0.983 62.258 61.300 -0.041 0.000 1.340 530 I CB -0.279 37.643 38.000 -0.129 0.000 1.036 530 I HN 0.073 nan 8.210 nan 0.000 0.417 531 I N 0.150 120.794 120.570 0.125 0.000 2.094 531 I HA -0.270 3.898 4.170 -0.003 0.000 0.234 531 I C 2.745 178.945 176.117 0.139 0.000 1.063 531 I CA 1.380 62.749 61.300 0.114 0.000 1.328 531 I CB -0.462 37.562 38.000 0.039 0.000 1.058 531 I HN 0.083 nan 8.210 nan 0.000 0.400 532 R N -0.130 120.397 120.500 0.044 0.000 2.117 532 R HA -0.208 4.130 4.340 -0.003 0.000 0.243 532 R C 1.829 178.062 176.300 -0.112 0.000 1.143 532 R CA 1.918 57.922 56.100 -0.159 0.000 0.968 532 R CB -0.303 29.609 30.300 -0.647 0.000 0.863 532 R HN 0.431 nan 8.270 nan 0.000 0.444 533 Y N -3.444 117.016 120.300 0.267 0.000 2.442 533 Y HA 0.139 4.687 4.550 -0.003 0.000 0.250 533 Y C 0.453 176.428 175.900 0.125 0.000 1.113 533 Y CA -0.007 58.230 58.100 0.229 0.000 1.273 533 Y CB 0.722 39.262 38.460 0.133 0.000 1.138 533 Y HN 0.007 nan 8.280 nan 0.000 0.522 534 Y N -0.791 119.720 120.300 0.351 0.000 2.563 534 Y HA 0.272 4.821 4.550 -0.002 0.000 0.250 534 Y C 0.378 176.580 175.900 0.503 0.000 1.126 534 Y CA -0.658 57.596 58.100 0.256 0.000 1.231 534 Y CB 0.685 39.221 38.460 0.126 0.000 1.288 534 Y HN -0.136 nan 8.280 nan 0.000 0.537 535 T N -1.669 113.280 114.554 0.658 0.000 3.011 535 T HA 0.480 4.828 4.350 -0.003 0.000 0.303 535 T C -0.862 173.775 174.700 -0.105 0.000 0.997 535 T CA -0.831 61.487 62.100 0.363 0.000 1.007 535 T CB 1.820 70.804 68.868 0.193 0.000 1.017 535 T HN 0.192 nan 8.240 nan 0.000 0.443 536 R N 2.958 123.059 120.500 -0.664 0.000 2.860 536 R HA 0.331 4.669 4.340 -0.003 0.000 0.282 536 R C 0.153 176.264 176.300 -0.315 0.000 1.408 536 R CA -0.398 55.354 56.100 -0.580 0.000 1.636 536 R CB 0.292 30.076 30.300 -0.860 0.000 1.187 536 R HN 0.889 nan 8.270 nan 0.000 0.611 537 E N 0.324 120.438 120.200 -0.143 0.000 2.355 537 E HA 0.518 4.866 4.350 -0.003 0.000 0.261 537 E C -0.521 176.054 176.600 -0.041 0.000 0.943 537 E CA -0.858 55.499 56.400 -0.073 0.000 0.806 537 E CB 1.675 31.369 29.700 -0.011 0.000 1.286 537 E HN 0.166 nan 8.360 nan 0.000 0.424 538 A N 1.045 123.849 122.820 -0.027 0.000 2.014 538 A HA 0.308 4.627 4.320 -0.003 0.000 0.210 538 A C 1.174 178.800 177.584 0.070 0.000 1.188 538 A CA 0.822 52.854 52.037 -0.008 0.000 0.731 538 A CB -0.444 18.516 19.000 -0.067 0.000 0.858 538 A HN 0.612 nan 8.150 nan 0.000 0.464 539 G N -0.774 108.070 108.800 0.074 0.000 2.485 539 G HA2 0.361 4.319 3.960 -0.003 0.000 0.260 539 G HA3 0.361 4.319 3.960 -0.003 0.000 0.260 539 G C 0.520 175.516 174.900 0.159 0.000 1.459 539 G CA 0.781 45.972 45.100 0.152 0.000 1.060 539 G HN 0.918 nan 8.290 nan 0.000 0.546 540 V N -2.790 117.193 119.914 0.114 0.000 3.111 540 V HA 0.446 4.564 4.120 -0.003 0.000 0.343 540 V C 1.650 177.765 176.094 0.036 0.000 1.417 540 V CA 0.025 62.351 62.300 0.043 0.000 1.142 540 V CB 0.017 31.816 31.823 -0.039 0.000 1.114 540 V HN 0.620 nan 8.190 nan 0.000 0.520 541 R N 0.815 121.345 120.500 0.050 0.000 2.057 541 R HA -0.058 4.280 4.340 -0.003 0.000 0.229 541 R C 2.458 178.789 176.300 0.051 0.000 1.136 541 R CA 1.819 57.946 56.100 0.045 0.000 0.952 541 R CB -0.433 29.895 30.300 0.046 0.000 0.848 541 R HN 0.507 nan 8.270 nan 0.000 0.430 542 S N 0.386 116.126 115.700 0.066 0.000 2.400 542 S HA -0.115 4.353 4.470 -0.003 0.000 0.232 542 S C 1.822 176.472 174.600 0.083 0.000 1.025 542 S CA 1.055 59.310 58.200 0.091 0.000 0.993 542 S CB -0.235 63.041 63.200 0.127 0.000 0.808 542 S HN 0.378 nan 8.310 nan 0.000 0.478 543 L N 0.751 122.010 121.223 0.061 0.000 2.046 543 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 543 L C 2.641 179.518 176.870 0.013 0.000 1.077 543 L CA 1.724 56.585 54.840 0.035 0.000 0.747 543 L CB -0.407 41.657 42.059 0.008 0.000 0.896 543 L HN 0.455 nan 8.230 nan 0.000 0.432 544 E N -0.290 119.920 120.200 0.016 0.000 2.072 544 E HA -0.235 4.113 4.350 -0.003 0.000 0.191 544 E C 2.278 178.892 176.600 0.023 0.000 0.985 544 E CA 0.837 57.244 56.400 0.011 0.000 0.801 544 E CB 0.127 29.837 29.700 0.017 0.000 0.750 544 E HN 0.379 nan 8.360 nan 0.000 0.452 545 R N -0.041 120.482 120.500 0.038 0.000 2.096 545 R HA -0.096 4.242 4.340 -0.003 0.000 0.235 545 R C 2.419 178.741 176.300 0.036 0.000 1.127 545 R CA 1.083 57.211 56.100 0.047 0.000 0.968 545 R CB 0.051 30.386 30.300 0.058 0.000 0.861 545 R HN 0.193 nan 8.270 nan 0.000 0.440 546 Q N 0.292 120.108 119.800 0.028 0.000 2.187 546 Q HA -0.053 4.286 4.340 -0.003 0.000 0.199 546 Q C 2.224 178.195 176.000 -0.049 0.000 0.957 546 Q CA 0.826 56.630 55.803 0.001 0.000 0.857 546 Q CB 0.067 28.807 28.738 0.003 0.000 0.929 546 Q HN 0.384 nan 8.270 nan 0.000 0.453 547 L N 0.228 121.420 121.223 -0.052 0.000 1.955 547 L HA -0.226 4.113 4.340 -0.003 0.000 0.213 547 L C 2.524 179.327 176.870 -0.111 0.000 1.072 547 L CA 1.384 56.171 54.840 -0.089 0.000 0.755 547 L CB -0.787 41.231 42.059 -0.069 0.000 0.888 547 L HN 0.140 nan 8.230 nan 0.000 0.432 548 A N -0.027 122.755 122.820 -0.064 0.000 1.903 548 A HA -0.334 3.984 4.320 -0.003 0.000 0.219 548 A C 2.519 180.019 177.584 -0.139 0.000 1.191 548 A CA 2.375 54.349 52.037 -0.106 0.000 0.638 548 A CB -1.091 17.989 19.000 0.133 0.000 0.823 548 A HN 0.496 nan 8.150 nan 0.000 0.451 549 A N -0.020 122.780 122.820 -0.035 0.000 1.923 549 A HA -0.298 4.020 4.320 -0.003 0.000 0.222 549 A C 2.135 179.705 177.584 -0.024 0.000 1.258 549 A CA 2.291 54.324 52.037 -0.006 0.000 0.670 549 A CB -0.943 18.065 19.000 0.014 0.000 0.834 549 A HN 0.642 nan 8.150 nan 0.000 0.470 550 I N -1.382 119.143 120.570 -0.074 0.000 2.193 550 I HA -0.260 3.908 4.170 -0.003 0.000 0.240 550 I C 2.586 178.605 176.117 -0.162 0.000 1.084 550 I CA 1.098 62.342 61.300 -0.093 0.000 1.365 550 I CB -0.975 36.870 38.000 -0.260 0.000 1.064 550 I HN 0.416 nan 8.210 nan 0.000 0.410 551 C N 0.860 119.980 119.300 -0.300 0.000 2.385 551 C HA -0.251 4.208 4.460 -0.003 0.000 0.275 551 C C 3.056 177.826 174.990 -0.367 0.000 1.199 551 C CA 1.473 60.232 59.018 -0.432 0.000 1.782 551 C CB -1.267 25.983 27.740 -0.818 0.000 2.068 551 C HN 0.420 nan 8.230 nan 0.000 0.471 552 R N 0.457 120.758 120.500 -0.331 0.000 2.070 552 R HA -0.091 4.247 4.340 -0.003 0.000 0.227 552 R C 2.519 178.830 176.300 0.018 0.000 1.147 552 R CA 1.244 57.311 56.100 -0.055 0.000 0.924 552 R CB -0.338 29.980 30.300 0.030 0.000 0.827 552 R HN 0.286 nan 8.270 nan 0.000 0.431 553 K N 0.430 120.864 120.400 0.056 0.000 2.107 553 K HA -0.236 4.082 4.320 -0.003 0.000 0.211 553 K C 1.833 178.516 176.600 0.138 0.000 1.049 553 K CA 1.795 58.150 56.287 0.113 0.000 0.927 553 K CB -0.444 32.203 32.500 0.246 0.000 0.714 553 K HN 0.284 nan 8.250 nan 0.000 0.452 554 A N 0.849 123.748 122.820 0.132 0.000 1.842 554 A HA -0.205 4.113 4.320 -0.003 0.000 0.217 554 A C 2.383 180.000 177.584 0.056 0.000 1.206 554 A CA 2.982 55.076 52.037 0.095 0.000 0.630 554 A CB -1.188 17.806 19.000 -0.010 0.000 0.839 554 A HN 0.413 nan 8.150 nan 0.000 0.447 555 A N -0.419 122.420 122.820 0.032 0.000 1.882 555 A HA -0.330 3.988 4.320 -0.003 0.000 0.220 555 A C 2.181 179.786 177.584 0.036 0.000 1.253 555 A CA 2.719 54.778 52.037 0.037 0.000 0.664 555 A CB -0.770 18.264 19.000 0.056 0.000 0.838 555 A HN 0.488 nan 8.150 nan 0.000 0.460 556 K N -0.225 120.197 120.400 0.036 0.000 2.189 556 K HA -0.231 4.087 4.320 -0.003 0.000 0.207 556 K C 2.135 178.746 176.600 0.018 0.000 1.046 556 K CA 1.711 58.012 56.287 0.024 0.000 0.928 556 K CB -0.524 31.987 32.500 0.017 0.000 0.720 556 K HN 0.479 nan 8.250 nan 0.000 0.458 557 A N 1.769 124.605 122.820 0.027 0.000 1.835 557 A HA -0.153 4.165 4.320 -0.003 0.000 0.215 557 A C 2.020 179.615 177.584 0.019 0.000 1.199 557 A CA 1.589 53.640 52.037 0.023 0.000 0.615 557 A CB -0.548 18.476 19.000 0.041 0.000 0.838 557 A HN 0.300 nan 8.150 nan 0.000 0.444 558 I N 0.297 120.881 120.570 0.023 0.000 2.381 558 I HA -0.209 3.959 4.170 -0.003 0.000 0.255 558 I C 2.248 178.372 176.117 0.013 0.000 1.140 558 I CA 1.314 62.624 61.300 0.017 0.000 1.404 558 I CB -1.640 36.370 38.000 0.016 0.000 1.075 558 I HN 0.157 nan 8.210 nan 0.000 0.433 559 V N 0.650 120.572 119.914 0.013 0.000 2.374 559 V HA 0.030 4.148 4.120 -0.003 0.000 0.241 559 V C 2.486 178.584 176.094 0.006 0.000 1.034 559 V CA 1.300 63.606 62.300 0.010 0.000 1.037 559 V CB -0.888 30.942 31.823 0.012 0.000 0.682 559 V HN 0.411 nan 8.190 nan 0.000 0.463 560 A N 0.564 123.387 122.820 0.005 0.000 2.010 560 A HA -0.147 4.172 4.320 -0.003 0.000 0.204 560 A C 1.970 179.555 177.584 0.001 0.000 1.364 560 A CA 1.425 53.463 52.037 0.002 0.000 0.622 560 A CB -0.985 18.015 19.000 -0.001 0.000 0.983 560 A HN 0.472 nan 8.150 nan 0.000 0.491 561 E N -1.089 119.111 120.200 0.000 0.000 2.271 561 E HA -0.256 4.093 4.350 -0.003 0.000 0.209 561 E C 0.756 177.358 176.600 0.003 0.000 1.046 561 E CA 1.671 58.071 56.400 0.000 0.000 0.840 561 E CB -0.234 29.466 29.700 0.001 0.000 0.738 561 E HN 0.683 nan 8.360 nan 0.000 0.470 562 E N -1.779 118.424 120.200 0.005 0.000 4.067 562 E HA -0.301 4.047 4.350 -0.003 0.000 0.346 562 E C -0.366 176.237 176.600 0.005 0.000 0.613 562 E CA 0.883 57.286 56.400 0.005 0.000 1.252 562 E CB -1.232 28.469 29.700 0.002 0.000 1.731 562 E HN 0.446 nan 8.360 nan 0.000 0.406 563 R N 1.812 122.316 120.500 0.006 0.000 2.560 563 R HA -0.098 4.241 4.340 -0.003 0.000 0.296 563 R C 0.644 176.948 176.300 0.007 0.000 0.873 563 R CA 1.010 57.114 56.100 0.007 0.000 1.140 563 R CB 0.088 30.394 30.300 0.011 0.000 0.875 563 R HN 0.110 nan 8.270 nan 0.000 0.419 564 K N 1.940 122.342 120.400 0.003 0.000 2.555 564 K HA -0.061 4.257 4.320 -0.003 0.000 0.193 564 K C 0.342 176.942 176.600 -0.001 0.000 1.032 564 K CA 0.483 56.771 56.287 0.001 0.000 1.004 564 K CB 0.219 32.718 32.500 -0.002 0.000 0.804 564 K HN 0.560 nan 8.250 nan 0.000 0.496 565 R N 0.634 121.135 120.500 0.002 0.000 2.698 565 R HA 0.361 4.699 4.340 -0.003 0.000 0.275 565 R C -1.710 174.595 176.300 0.008 0.000 1.001 565 R CA -0.526 55.573 56.100 -0.002 0.000 0.896 565 R CB 1.277 31.573 30.300 -0.006 0.000 1.218 565 R HN 0.015 nan 8.270 nan 0.000 0.462 566 I N 2.687 123.257 120.570 0.000 0.000 2.497 566 I HA 0.183 4.351 4.170 -0.003 0.000 0.284 566 I C -0.794 175.306 176.117 -0.028 0.000 1.060 566 I CA -0.512 60.799 61.300 0.018 0.000 1.071 566 I CB 2.616 40.637 38.000 0.036 0.000 1.216 566 I HN 0.531 nan 8.210 nan 0.000 0.442 567 T N 5.714 120.262 114.554 -0.011 0.000 2.874 567 T HA 0.198 4.546 4.350 -0.003 0.000 0.321 567 T C -0.303 174.362 174.700 -0.058 0.000 1.075 567 T CA -0.252 61.819 62.100 -0.048 0.000 0.966 567 T CB 1.297 70.149 68.868 -0.027 0.000 1.001 567 T HN 0.333 nan 8.240 nan 0.000 0.476 568 V N 4.572 124.377 119.914 -0.182 0.000 2.488 568 V HA 0.638 4.756 4.120 -0.003 0.000 0.277 568 V C 0.177 176.195 176.094 -0.127 0.000 1.046 568 V CA 0.498 62.656 62.300 -0.237 0.000 0.986 568 V CB 1.142 32.601 31.823 -0.607 0.000 0.989 568 V HN 0.830 nan 8.190 nan 0.000 0.475 569 T N 3.360 117.885 114.554 -0.048 0.000 2.883 569 T HA 0.377 4.725 4.350 -0.003 0.000 0.284 569 T C 0.958 175.641 174.700 -0.028 0.000 1.041 569 T CA 0.105 62.183 62.100 -0.037 0.000 1.007 569 T CB 1.708 70.568 68.868 -0.013 0.000 1.220 569 T HN 0.882 nan 8.240 nan 0.000 0.552 570 E N 0.613 120.796 120.200 -0.029 0.000 2.463 570 E HA -0.075 4.273 4.350 -0.003 0.000 0.201 570 E C 1.031 177.618 176.600 -0.021 0.000 1.045 570 E CA 0.716 57.098 56.400 -0.030 0.000 0.872 570 E CB 0.126 29.808 29.700 -0.030 0.000 0.797 570 E HN 0.227 nan 8.360 nan 0.000 0.538 571 K N 0.865 121.262 120.400 -0.005 0.000 2.287 571 K HA 0.114 4.432 4.320 -0.003 0.000 0.199 571 K C 1.452 178.069 176.600 0.028 0.000 1.061 571 K CA 0.559 56.847 56.287 0.003 0.000 0.976 571 K CB -0.315 32.185 32.500 0.001 0.000 0.898 571 K HN 0.133 nan 8.250 nan 0.000 0.492 572 N N 1.543 120.279 118.700 0.059 0.000 2.223 572 N HA -0.147 4.591 4.740 -0.003 0.000 0.185 572 N C 1.578 177.203 175.510 0.191 0.000 1.016 572 N CA 0.371 53.506 53.050 0.141 0.000 0.863 572 N CB -0.114 38.519 38.487 0.243 0.000 0.983 572 N HN -0.085 nan 8.380 nan 0.000 0.429 573 L N 1.779 123.068 121.223 0.109 0.000 2.034 573 L HA -0.314 4.024 4.340 -0.003 0.000 0.217 573 L C 1.903 178.850 176.870 0.128 0.000 1.077 573 L CA 1.802 56.691 54.840 0.082 0.000 0.769 573 L CB -0.636 41.399 42.059 -0.041 0.000 0.890 573 L HN 0.289 nan 8.230 nan 0.000 0.435 574 Q N -1.212 118.645 119.800 0.096 0.000 2.226 574 Q HA -0.185 4.153 4.340 -0.003 0.000 0.204 574 Q C 0.878 176.898 176.000 0.033 0.000 0.975 574 Q CA 1.370 57.224 55.803 0.085 0.000 0.866 574 Q CB -0.280 28.488 28.738 0.050 0.000 0.915 574 Q HN 0.539 nan 8.270 nan 0.000 0.440 575 D N -0.881 119.513 120.400 -0.009 0.000 2.323 575 D HA 0.037 4.675 4.640 -0.003 0.000 0.239 575 D C 0.193 176.204 176.300 -0.482 0.000 1.129 575 D CA 0.540 54.410 54.000 -0.216 0.000 0.865 575 D CB 0.081 40.711 40.800 -0.283 0.000 0.913 575 D HN 0.221 nan 8.370 nan 0.000 0.517 576 F N -0.799 119.127 119.950 -0.041 0.000 2.244 576 F HA 0.210 4.736 4.527 -0.003 0.000 0.272 576 F C 1.674 177.446 175.800 -0.048 0.000 0.882 576 F CA -0.257 57.710 58.000 -0.055 0.000 1.101 576 F CB 0.313 39.263 39.000 -0.083 0.000 1.097 576 F HN -0.154 nan 8.300 nan 0.000 0.762 577 I N -1.454 119.200 120.570 0.139 0.000 3.974 577 I HA 0.713 4.882 4.170 -0.003 0.000 0.334 577 I C 0.732 176.956 176.117 0.178 0.000 1.437 577 I CA 0.303 61.653 61.300 0.082 0.000 1.113 577 I CB -0.073 37.871 38.000 -0.095 0.000 1.063 577 I HN 0.247 nan 8.210 nan 0.000 0.400 578 G N 2.584 111.473 108.800 0.150 0.000 2.548 578 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.208 578 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.208 578 G C -0.663 174.346 174.900 0.182 0.000 1.308 578 G CA -0.274 44.907 45.100 0.134 0.000 0.924 578 G HN 0.527 nan 8.290 nan 0.000 0.540 579 K N 0.624 121.072 120.400 0.079 0.000 2.127 579 K HA 0.773 5.092 4.320 -0.003 0.000 0.240 579 K C 0.796 177.310 176.600 -0.143 0.000 1.024 579 K CA -0.871 55.425 56.287 0.014 0.000 0.918 579 K CB 0.381 32.859 32.500 -0.037 0.000 1.108 579 K HN 0.596 nan 8.250 nan 0.000 0.485 580 R N 0.499 120.858 120.500 -0.236 0.000 2.756 580 R HA 0.037 4.375 4.340 -0.003 0.000 0.264 580 R C 0.643 176.637 176.300 -0.510 0.000 1.026 580 R CA 0.353 56.144 56.100 -0.514 0.000 1.121 580 R CB -0.125 30.044 30.300 -0.218 0.000 0.999 580 R HN 0.773 nan 8.270 nan 0.000 0.449 581 I N 0.196 120.364 120.570 -0.670 0.000 4.338 581 I HA 0.114 4.282 4.170 -0.003 0.000 0.315 581 I C -0.211 175.475 176.117 -0.718 0.000 1.262 581 I CA 0.295 61.179 61.300 -0.694 0.000 1.298 581 I CB 0.468 37.933 38.000 -0.892 0.000 1.257 581 I HN 0.255 nan 8.210 nan 0.000 0.444 582 F N 1.457 121.361 119.950 -0.078 0.000 2.546 582 F HA 0.469 4.995 4.527 -0.002 0.000 0.320 582 F C 0.214 176.024 175.800 0.018 0.000 1.076 582 F CA -1.041 56.944 58.000 -0.026 0.000 0.928 582 F CB 0.851 39.835 39.000 -0.027 0.000 1.189 582 F HN -0.212 nan 8.300 nan 0.000 0.465 583 R N 1.342 121.962 120.500 0.200 0.000 2.298 583 R HA 0.343 4.681 4.340 -0.003 0.000 0.310 583 R C -1.660 174.696 176.300 0.094 0.000 1.068 583 R CA -0.537 55.650 56.100 0.145 0.000 0.957 583 R CB 0.532 30.886 30.300 0.089 0.000 1.003 583 R HN 0.699 nan 8.270 nan 0.000 0.454 584 Y N 2.087 122.334 120.300 -0.089 0.000 2.388 584 Y HA 0.456 5.004 4.550 -0.004 0.000 0.328 584 Y C 0.064 175.898 175.900 -0.111 0.000 0.963 584 Y CA 0.196 58.164 58.100 -0.219 0.000 1.240 584 Y CB 1.147 39.255 38.460 -0.586 0.000 1.118 584 Y HN 1.063 nan 8.280 nan 0.000 0.484 585 G N 4.555 113.174 108.800 -0.301 0.000 2.629 585 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.686 585 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.686 585 G C -0.549 174.322 174.900 -0.049 0.000 1.232 585 G CA -0.814 44.190 45.100 -0.160 0.000 0.803 585 G HN 0.546 nan 8.290 nan 0.000 0.638 586 Q N 0.236 120.010 119.800 -0.043 0.000 2.280 586 Q HA 0.536 4.874 4.340 -0.003 0.000 0.202 586 Q C 2.453 178.462 176.000 0.015 0.000 0.903 586 Q CA 1.328 57.120 55.803 -0.018 0.000 0.948 586 Q CB 0.275 28.995 28.738 -0.030 0.000 1.058 586 Q HN 1.204 nan 8.270 nan 0.000 0.493 587 A N 0.855 123.702 122.820 0.044 0.000 1.917 587 A HA -0.273 4.045 4.320 -0.003 0.000 0.219 587 A C 1.780 179.394 177.584 0.049 0.000 1.182 587 A CA 1.701 53.773 52.037 0.058 0.000 0.633 587 A CB -0.153 18.904 19.000 0.095 0.000 0.819 587 A HN 0.427 nan 8.150 nan 0.000 0.448 588 E N -0.352 119.879 120.200 0.052 0.000 2.051 588 E HA -0.027 4.321 4.350 -0.003 0.000 0.189 588 E C 0.948 177.563 176.600 0.025 0.000 0.979 588 E CA 0.987 57.413 56.400 0.044 0.000 0.803 588 E CB -0.334 29.400 29.700 0.056 0.000 0.761 588 E HN 0.715 nan 8.360 nan 0.000 0.451 589 T N 0.046 114.610 114.554 0.015 0.000 2.922 589 T HA 0.405 4.753 4.350 -0.003 0.000 0.285 589 T C -0.216 174.486 174.700 0.004 0.000 1.005 589 T CA -0.852 61.251 62.100 0.006 0.000 1.061 589 T CB 1.818 70.684 68.868 -0.003 0.000 1.007 589 T HN -0.215 nan 8.240 nan 0.000 0.502 590 E N 1.033 121.235 120.200 0.002 0.000 2.207 590 E HA 0.427 4.775 4.350 -0.003 0.000 0.270 590 E C -0.831 175.768 176.600 -0.002 0.000 0.927 590 E CA -0.741 55.659 56.400 0.001 0.000 0.799 590 E CB 0.917 30.619 29.700 0.002 0.000 1.172 590 E HN 0.702 nan 8.360 nan 0.000 0.404 591 D N 1.564 121.962 120.400 -0.003 0.000 2.478 591 D HA 0.069 4.707 4.640 -0.003 0.000 0.234 591 D C -0.119 176.179 176.300 -0.003 0.000 1.154 591 D CA 0.698 54.695 54.000 -0.004 0.000 0.874 591 D CB 0.499 41.297 40.800 -0.004 0.000 1.198 591 D HN 0.186 nan 8.370 nan 0.000 0.455 592 Q N 0.005 119.803 119.800 -0.003 0.000 2.873 592 Q HA 0.700 5.039 4.340 -0.003 0.000 0.297 592 Q C -1.490 174.509 176.000 -0.003 0.000 1.064 592 Q CA -0.931 54.871 55.803 -0.002 0.000 0.816 592 Q CB 2.031 30.769 28.738 -0.000 0.000 1.481 592 Q HN 0.327 nan 8.270 nan 0.000 0.488 593 V N 0.295 120.208 119.914 -0.002 0.000 2.628 593 V HA 0.596 4.714 4.120 -0.003 0.000 0.306 593 V C 0.541 176.633 176.094 -0.003 0.000 1.045 593 V CA -0.312 61.985 62.300 -0.005 0.000 0.905 593 V CB 1.221 33.039 31.823 -0.008 0.000 0.997 593 V HN 0.966 nan 8.190 nan 0.000 0.436 594 G N 2.983 111.780 108.800 -0.004 0.000 2.379 594 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.297 594 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.297 594 G C -0.103 174.804 174.900 0.011 0.000 1.004 594 G CA 0.735 45.835 45.100 0.001 0.000 0.921 594 G HN 0.991 nan 8.290 nan 0.000 0.511 595 V N -0.356 119.563 119.914 0.008 0.000 2.509 595 V HA 0.498 4.616 4.120 -0.003 0.000 0.289 595 V C 0.060 176.155 176.094 0.002 0.000 1.026 595 V CA -0.767 61.539 62.300 0.010 0.000 0.872 595 V CB 1.938 33.767 31.823 0.011 0.000 1.017 595 V HN 0.308 nan 8.190 nan 0.000 0.436 596 V N 2.835 122.749 119.914 -0.000 0.000 2.769 596 V HA 0.610 4.729 4.120 -0.003 0.000 0.312 596 V C 0.257 176.342 176.094 -0.014 0.000 1.058 596 V CA -0.603 61.694 62.300 -0.006 0.000 0.952 596 V CB 2.383 34.203 31.823 -0.004 0.000 1.019 596 V HN 0.808 nan 8.190 nan 0.000 0.445 597 T N 2.376 116.918 114.554 -0.020 0.000 2.853 597 T HA 0.521 4.870 4.350 -0.003 0.000 0.317 597 T C 0.338 175.021 174.700 -0.028 0.000 1.059 597 T CA -0.291 61.791 62.100 -0.029 0.000 0.954 597 T CB 0.795 69.641 68.868 -0.037 0.000 0.994 597 T HN 1.000 nan 8.240 nan 0.000 0.479 598 G N 3.267 112.050 108.800 -0.028 0.000 2.356 598 G HA2 0.535 4.493 3.960 -0.003 0.000 0.298 598 G HA3 0.535 4.493 3.960 -0.003 0.000 0.298 598 G C -0.349 174.538 174.900 -0.021 0.000 1.145 598 G CA -0.751 44.337 45.100 -0.021 0.000 0.850 598 G HN 0.526 nan 8.290 nan 0.000 0.487 599 L N 1.586 122.802 121.223 -0.011 0.000 2.361 599 L HA 0.544 4.882 4.340 -0.003 0.000 0.278 599 L C 0.745 177.624 176.870 0.015 0.000 1.113 599 L CA -0.561 54.277 54.840 -0.003 0.000 0.849 599 L CB 0.046 42.111 42.059 0.010 0.000 1.155 599 L HN 0.611 nan 8.230 nan 0.000 0.452 600 A N 3.763 126.591 122.820 0.013 0.000 2.384 600 A HA 0.544 4.862 4.320 -0.003 0.000 0.312 600 A C -1.267 176.359 177.584 0.071 0.000 1.113 600 A CA -0.525 51.537 52.037 0.042 0.000 0.779 600 A CB 1.008 20.018 19.000 0.017 0.000 1.307 600 A HN 0.556 nan 8.150 nan 0.000 0.436 601 Y N 1.964 122.250 120.300 -0.022 0.000 2.751 601 Y HA 0.381 4.929 4.550 -0.003 0.000 0.333 601 Y C 0.348 176.235 175.900 -0.022 0.000 1.122 601 Y CA -0.027 58.060 58.100 -0.021 0.000 1.367 601 Y CB 0.029 38.477 38.460 -0.019 0.000 1.242 601 Y HN 0.624 nan 8.280 nan 0.000 0.505 602 T N 2.303 116.782 114.554 -0.125 0.000 2.918 602 T HA -0.028 4.321 4.350 -0.003 0.000 0.302 602 T C 1.609 176.197 174.700 -0.186 0.000 1.045 602 T CA 0.531 62.570 62.100 -0.102 0.000 1.114 602 T CB 1.119 69.927 68.868 -0.100 0.000 0.965 602 T HN 0.756 nan 8.240 nan 0.000 0.540 603 T N -0.722 113.799 114.554 -0.054 0.000 2.896 603 T HA -0.149 4.200 4.350 -0.003 0.000 0.270 603 T C 1.253 175.892 174.700 -0.102 0.000 1.104 603 T CA 1.469 63.546 62.100 -0.039 0.000 1.115 603 T CB -0.549 68.323 68.868 0.007 0.000 0.843 603 T HN 0.587 nan 8.240 nan 0.000 0.523 604 V N -2.706 117.129 119.914 -0.132 0.000 2.988 604 V HA 0.787 4.905 4.120 -0.003 0.000 0.356 604 V C 0.646 176.639 176.094 -0.169 0.000 1.380 604 V CA -0.081 62.146 62.300 -0.122 0.000 1.184 604 V CB -0.604 31.176 31.823 -0.072 0.000 1.204 604 V HN 0.933 nan 8.190 nan 0.000 0.530 605 G N -0.333 108.298 108.800 -0.282 0.000 2.331 605 G HA2 0.334 4.292 3.960 -0.003 0.000 0.479 605 G HA3 0.334 4.292 3.960 -0.003 0.000 0.479 605 G C 0.068 174.791 174.900 -0.294 0.000 1.262 605 G CA -0.218 44.706 45.100 -0.293 0.000 1.029 605 G HN 1.380 nan 8.290 nan 0.000 0.487 606 G N -0.340 108.342 108.800 -0.196 0.000 2.441 606 G HA2 0.507 4.465 3.960 -0.003 0.000 0.243 606 G HA3 0.507 4.465 3.960 -0.003 0.000 0.243 606 G C -0.565 174.270 174.900 -0.108 0.000 1.281 606 G CA 1.100 46.126 45.100 -0.124 0.000 0.854 606 G HN 0.741 nan 8.290 nan 0.000 0.560 607 D N -1.074 119.276 120.400 -0.083 0.000 2.610 607 D HA 0.610 5.248 4.640 -0.003 0.000 0.271 607 D C -0.341 175.921 176.300 -0.063 0.000 1.174 607 D CA -0.440 53.512 54.000 -0.080 0.000 0.949 607 D CB 1.851 42.605 40.800 -0.076 0.000 1.430 607 D HN 0.307 nan 8.370 nan 0.000 0.467 608 T N 0.414 114.928 114.554 -0.068 0.000 3.410 608 T HA 0.447 4.795 4.350 -0.003 0.000 0.328 608 T C 0.055 174.723 174.700 -0.054 0.000 1.567 608 T CA -0.601 61.462 62.100 -0.062 0.000 1.626 608 T CB -0.510 68.311 68.868 -0.079 0.000 0.939 608 T HN 0.167 nan 8.240 nan 0.000 0.656 609 L N 1.553 122.746 121.223 -0.050 0.000 2.349 609 L HA 0.522 4.860 4.340 -0.003 0.000 0.275 609 L C 0.313 177.150 176.870 -0.056 0.000 1.115 609 L CA -0.618 54.189 54.840 -0.055 0.000 0.820 609 L CB 0.747 42.768 42.059 -0.062 0.000 1.135 609 L HN 0.396 nan 8.230 nan 0.000 0.445 610 S N 3.955 119.621 115.700 -0.056 0.000 2.442 610 S HA 0.574 5.042 4.470 -0.003 0.000 0.297 610 S C -0.080 174.482 174.600 -0.063 0.000 1.131 610 S CA -0.588 57.586 58.200 -0.043 0.000 1.092 610 S CB 1.221 64.410 63.200 -0.019 0.000 0.998 610 S HN 0.344 nan 8.310 nan 0.000 0.478 611 I N 2.893 123.436 120.570 -0.046 0.000 2.440 611 I HA 0.345 4.513 4.170 -0.003 0.000 0.294 611 I C 0.379 176.504 176.117 0.014 0.000 0.995 611 I CA -0.298 60.978 61.300 -0.039 0.000 1.306 611 I CB 1.019 39.004 38.000 -0.024 0.000 1.407 611 I HN 0.584 nan 8.210 nan 0.000 0.501 612 E N 4.505 124.741 120.200 0.060 0.000 2.312 612 E HA 0.692 5.040 4.350 -0.003 0.000 0.267 612 E C -1.529 175.126 176.600 0.092 0.000 0.894 612 E CA -0.843 55.606 56.400 0.081 0.000 0.773 612 E CB 3.101 32.868 29.700 0.111 0.000 1.241 612 E HN 0.231 nan 8.360 nan 0.000 0.432 613 V N 0.756 120.711 119.914 0.068 0.000 2.760 613 V HA 0.525 4.643 4.120 -0.003 0.000 0.309 613 V C -0.635 175.493 176.094 0.057 0.000 1.077 613 V CA -0.787 61.558 62.300 0.075 0.000 0.910 613 V CB 1.852 33.712 31.823 0.062 0.000 1.008 613 V HN 0.608 nan 8.190 nan 0.000 0.424 614 S N 3.637 119.391 115.700 0.089 0.000 2.542 614 S HA 0.822 5.290 4.470 -0.003 0.000 0.293 614 S C -1.149 173.489 174.600 0.063 0.000 1.089 614 S CA -0.567 57.671 58.200 0.063 0.000 0.961 614 S CB 1.298 64.535 63.200 0.062 0.000 1.062 614 S HN 0.631 nan 8.310 nan 0.000 0.483 615 L N 3.410 124.613 121.223 -0.034 0.000 2.294 615 L HA 0.573 4.911 4.340 -0.003 0.000 0.283 615 L C -0.186 176.623 176.870 -0.102 0.000 1.015 615 L CA -0.432 54.314 54.840 -0.156 0.000 0.831 615 L CB 1.680 43.498 42.059 -0.402 0.000 1.217 615 L HN 0.599 nan 8.230 nan 0.000 0.420 616 S N 4.710 120.411 115.700 0.003 0.000 2.521 616 S HA 0.646 5.114 4.470 -0.003 0.000 0.295 616 S C -2.593 172.086 174.600 0.133 0.000 1.098 616 S CA -1.507 56.738 58.200 0.074 0.000 0.999 616 S CB 1.929 65.223 63.200 0.156 0.000 1.034 616 S HN 0.192 nan 8.310 nan 0.000 0.483 617 P HA 0.366 nan 4.420 nan 0.000 0.267 617 P C 0.626 178.032 177.300 0.177 0.000 1.195 617 P CA 0.818 64.067 63.100 0.248 0.000 0.773 617 P CB 0.324 32.127 31.700 0.170 0.000 0.837 618 G N 0.435 109.331 108.800 0.160 0.000 2.384 618 G HA2 0.045 4.003 3.960 -0.003 0.000 0.113 618 G HA3 0.045 4.003 3.960 -0.003 0.000 0.113 618 G C -1.313 173.639 174.900 0.087 0.000 1.224 618 G CA -0.472 44.691 45.100 0.105 0.000 1.126 618 G HN 0.576 nan 8.290 nan 0.000 0.461 619 K N -0.189 120.257 120.400 0.076 0.000 2.295 619 K HA 0.559 4.877 4.320 -0.003 0.000 0.239 619 K C 1.445 178.100 176.600 0.091 0.000 0.991 619 K CA -0.112 56.213 56.287 0.064 0.000 0.845 619 K CB 1.715 34.239 32.500 0.039 0.000 1.197 619 K HN 0.659 nan 8.250 nan 0.000 0.441 620 G N 1.125 109.989 108.800 0.106 0.000 2.516 620 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.221 620 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.221 620 G C 0.547 175.489 174.900 0.070 0.000 1.107 620 G CA 0.773 45.979 45.100 0.177 0.000 0.747 620 G HN 0.448 nan 8.290 nan 0.000 0.567 621 K N 0.451 120.851 120.400 0.000 0.000 2.518 621 K HA 0.217 4.535 4.320 -0.003 0.000 0.276 621 K C 0.063 176.579 176.600 -0.139 0.000 0.974 621 K CA 0.063 56.300 56.287 -0.082 0.000 0.986 621 K CB 0.161 32.632 32.500 -0.050 0.000 0.901 621 K HN 0.268 nan 8.250 nan 0.000 0.497 622 L N 3.568 124.659 121.223 -0.221 0.000 2.406 622 L HA 0.597 4.935 4.340 -0.003 0.000 0.272 622 L C -0.990 175.778 176.870 -0.171 0.000 0.980 622 L CA -0.922 53.778 54.840 -0.232 0.000 0.831 622 L CB 1.436 43.298 42.059 -0.328 0.000 1.253 622 L HN 0.674 nan 8.230 nan 0.000 0.406 623 I N 5.247 125.717 120.570 -0.167 0.000 2.377 623 I HA 0.503 4.671 4.170 -0.003 0.000 0.293 623 I C -1.066 175.070 176.117 0.031 0.000 0.987 623 I CA -0.902 60.368 61.300 -0.050 0.000 1.185 623 I CB 1.600 39.608 38.000 0.012 0.000 1.341 623 I HN 0.719 nan 8.210 nan 0.000 0.455 624 L N 5.517 126.768 121.223 0.046 0.000 2.330 624 L HA 0.781 5.120 4.340 -0.003 0.000 0.271 624 L C 0.256 177.184 176.870 0.098 0.000 1.013 624 L CA -0.428 54.463 54.840 0.085 0.000 0.816 624 L CB 1.060 43.154 42.059 0.058 0.000 1.287 624 L HN 0.621 nan 8.230 nan 0.000 0.435 625 T N -2.127 112.507 114.554 0.132 0.000 2.870 625 T HA 0.913 5.261 4.350 -0.003 0.000 0.277 625 T C 0.508 175.330 174.700 0.204 0.000 1.000 625 T CA -0.060 62.113 62.100 0.123 0.000 0.982 625 T CB 1.107 70.000 68.868 0.043 0.000 1.249 625 T HN 1.906 nan 8.240 nan 0.000 0.589 626 G N 1.262 110.179 108.800 0.196 0.000 2.512 626 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.254 626 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.254 626 G C -0.343 174.618 174.900 0.103 0.000 1.199 626 G CA 0.076 45.304 45.100 0.214 0.000 0.941 626 G HN 1.385 nan 8.290 nan 0.000 0.569 627 K N 1.386 121.828 120.400 0.069 0.000 2.491 627 K HA 0.359 4.678 4.320 -0.003 0.000 0.279 627 K C 1.658 178.282 176.600 0.040 0.000 1.026 627 K CA 0.282 56.595 56.287 0.042 0.000 1.070 627 K CB 0.496 33.011 32.500 0.025 0.000 0.887 627 K HN 0.537 nan 8.250 nan 0.000 0.481 628 L N 2.765 124.007 121.223 0.033 0.000 2.089 628 L HA -0.183 4.156 4.340 -0.003 0.000 0.213 628 L C 1.221 178.104 176.870 0.022 0.000 1.079 628 L CA 1.217 56.073 54.840 0.027 0.000 0.758 628 L CB -1.536 40.536 42.059 0.021 0.000 0.891 628 L HN 1.172 nan 8.230 nan 0.000 0.433 629 G N 0.924 109.735 108.800 0.019 0.000 2.344 629 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.204 629 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.204 629 G C 0.200 175.105 174.900 0.010 0.000 0.347 629 G CA 0.712 45.821 45.100 0.014 0.000 1.000 629 G HN 0.381 nan 8.290 nan 0.000 0.408 630 D N 0.783 121.187 120.400 0.007 0.000 2.305 630 D HA 0.042 4.681 4.640 -0.003 0.000 0.206 630 D C 2.507 178.808 176.300 0.003 0.000 0.974 630 D CA 0.826 54.828 54.000 0.003 0.000 0.871 630 D CB 0.293 41.095 40.800 0.003 0.000 0.947 630 D HN 0.312 nan 8.370 nan 0.000 0.516 631 V N 0.624 120.540 119.914 0.004 0.000 2.515 631 V HA -0.175 3.943 4.120 -0.003 0.000 0.250 631 V C 2.348 178.444 176.094 0.004 0.000 1.058 631 V CA 0.994 63.296 62.300 0.003 0.000 1.064 631 V CB -0.298 31.526 31.823 0.001 0.000 0.675 631 V HN 0.300 nan 8.190 nan 0.000 0.461 632 M N -0.515 119.089 119.600 0.006 0.000 2.123 632 M HA -0.079 4.399 4.480 -0.003 0.000 0.263 632 M C 2.324 178.629 176.300 0.008 0.000 1.069 632 M CA 1.524 56.828 55.300 0.008 0.000 1.133 632 M CB -1.129 31.478 32.600 0.011 0.000 1.356 632 M HN 0.240 nan 8.290 nan 0.000 0.415 633 R N 0.628 121.129 120.500 0.003 0.000 2.112 633 R HA -0.254 4.084 4.340 -0.003 0.000 0.242 633 R C 2.074 178.373 176.300 -0.000 0.000 1.137 633 R CA 2.422 58.518 56.100 -0.007 0.000 0.944 633 R CB -0.346 29.945 30.300 -0.016 0.000 0.857 633 R HN 0.450 nan 8.270 nan 0.000 0.435 634 E N -0.380 119.823 120.200 0.004 0.000 2.068 634 E HA -0.262 4.086 4.350 -0.003 0.000 0.207 634 E C 1.931 178.546 176.600 0.025 0.000 1.032 634 E CA 2.142 58.549 56.400 0.012 0.000 0.839 634 E CB -0.243 29.463 29.700 0.009 0.000 0.758 634 E HN 0.262 nan 8.360 nan 0.000 0.457 635 S N -0.628 115.086 115.700 0.023 0.000 2.348 635 S HA -0.165 4.304 4.470 -0.003 0.000 0.221 635 S C 1.877 176.508 174.600 0.052 0.000 1.033 635 S CA 1.115 59.334 58.200 0.031 0.000 1.010 635 S CB -0.488 62.723 63.200 0.019 0.000 0.891 635 S HN 0.513 nan 8.310 nan 0.000 0.442 636 A N 1.053 123.900 122.820 0.045 0.000 1.852 636 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 636 A C 1.802 179.452 177.584 0.110 0.000 1.215 636 A CA 1.857 53.933 52.037 0.065 0.000 0.641 636 A CB -0.988 18.030 19.000 0.031 0.000 0.838 636 A HN 0.631 nan 8.150 nan 0.000 0.450 637 Q N -0.492 119.341 119.800 0.054 0.000 2.294 637 Q HA 0.260 4.598 4.340 -0.003 0.000 0.207 637 Q C 0.767 176.870 176.000 0.172 0.000 0.887 637 Q CA 0.362 56.212 55.803 0.079 0.000 0.987 637 Q CB -0.331 28.384 28.738 -0.038 0.000 1.101 637 Q HN 0.630 nan 8.270 nan 0.000 0.447 638 A N -1.199 121.733 122.820 0.187 0.000 1.817 638 A HA 0.337 4.656 4.320 -0.003 0.000 0.204 638 A C 1.766 179.467 177.584 0.194 0.000 1.741 638 A CA 0.554 52.689 52.037 0.165 0.000 1.196 638 A CB -0.487 18.573 19.000 0.100 0.000 1.211 638 A HN 0.421 nan 8.150 nan 0.000 0.450 639 A N -0.581 122.342 122.820 0.172 0.000 1.972 639 A HA 0.035 4.353 4.320 -0.003 0.000 0.219 639 A C 1.915 179.656 177.584 0.262 0.000 1.169 639 A CA 1.655 53.791 52.037 0.164 0.000 0.635 639 A CB -0.726 18.340 19.000 0.109 0.000 0.810 639 A HN 0.730 nan 8.150 nan 0.000 0.446 640 F N 1.405 121.435 119.950 0.132 0.000 2.051 640 F HA -0.145 4.380 4.527 -0.003 0.000 0.296 640 F C 2.368 178.258 175.800 0.150 0.000 1.122 640 F CA 2.107 60.201 58.000 0.155 0.000 1.201 640 F CB -0.360 38.707 39.000 0.111 0.000 0.978 640 F HN 0.167 nan 8.300 nan 0.000 0.472 641 S N -0.707 115.178 115.700 0.309 0.000 2.584 641 S HA -0.163 4.305 4.470 -0.003 0.000 0.240 641 S C 1.310 175.960 174.600 0.083 0.000 0.975 641 S CA 0.796 59.081 58.200 0.143 0.000 0.949 641 S CB -0.812 62.490 63.200 0.169 0.000 0.761 641 S HN 0.634 nan 8.310 nan 0.000 0.536 642 Y N 1.958 122.267 120.300 0.015 0.000 2.186 642 Y HA -0.038 4.510 4.550 -0.003 0.000 0.286 642 Y C 2.147 178.042 175.900 -0.009 0.000 1.109 642 Y CA 0.953 59.061 58.100 0.012 0.000 1.099 642 Y CB -0.686 37.796 38.460 0.036 0.000 1.030 642 Y HN 0.009 nan 8.280 nan 0.000 0.495 643 V N 2.030 122.026 119.914 0.136 0.000 2.428 643 V HA -0.385 3.733 4.120 -0.003 0.000 0.255 643 V C 2.552 178.624 176.094 -0.037 0.000 1.080 643 V CA 2.061 64.389 62.300 0.046 0.000 1.083 643 V CB -0.834 31.071 31.823 0.136 0.000 0.665 643 V HN 0.393 nan 8.190 nan 0.000 0.461 644 R N 0.829 121.234 120.500 -0.158 0.000 2.113 644 R HA -0.183 4.155 4.340 -0.003 0.000 0.244 644 R C 2.447 178.643 176.300 -0.173 0.000 1.142 644 R CA 2.186 58.133 56.100 -0.255 0.000 0.953 644 R CB -0.884 29.218 30.300 -0.329 0.000 0.860 644 R HN 0.798 nan 8.270 nan 0.000 0.438 645 S N 0.721 116.296 115.700 -0.208 0.000 2.272 645 S HA -0.026 4.442 4.470 -0.003 0.000 0.161 645 S C 0.333 174.810 174.600 -0.205 0.000 1.293 645 S CA -0.100 57.978 58.200 -0.204 0.000 2.027 645 S CB -0.406 62.650 63.200 -0.240 0.000 0.565 645 S HN -0.010 nan 8.310 nan 0.000 0.364 646 K N 2.592 122.802 120.400 -0.317 0.000 2.049 646 K HA 0.103 4.421 4.320 -0.003 0.000 0.246 646 K C 0.573 177.098 176.600 -0.125 0.000 1.240 646 K CA 0.556 56.705 56.287 -0.230 0.000 1.305 646 K CB -1.009 31.305 32.500 -0.310 0.000 0.861 646 K HN 0.496 nan 8.250 nan 0.000 0.407 647 T N 1.014 115.539 114.554 -0.049 0.000 3.587 647 T HA -0.077 4.272 4.350 -0.003 0.000 0.221 647 T C 1.475 176.189 174.700 0.023 0.000 0.921 647 T CA 0.325 62.436 62.100 0.019 0.000 1.426 647 T CB -0.101 68.806 68.868 0.064 0.000 1.340 647 T HN 0.698 nan 8.240 nan 0.000 0.423 648 E N 1.906 122.118 120.200 0.020 0.000 2.187 648 E HA -0.261 4.087 4.350 -0.003 0.000 0.199 648 E C 1.832 178.438 176.600 0.010 0.000 1.004 648 E CA 1.591 58.000 56.400 0.016 0.000 0.813 648 E CB -0.347 29.358 29.700 0.009 0.000 0.736 648 E HN 0.581 nan 8.360 nan 0.000 0.468 649 E N -0.044 120.158 120.200 0.002 0.000 2.455 649 E HA -0.155 4.193 4.350 -0.003 0.000 0.202 649 E C 1.364 177.974 176.600 0.015 0.000 1.045 649 E CA 0.583 56.985 56.400 0.003 0.000 0.872 649 E CB 0.146 29.841 29.700 -0.008 0.000 0.792 649 E HN 0.323 nan 8.360 nan 0.000 0.542 650 L N -1.217 120.018 121.223 0.019 0.000 2.878 650 L HA 0.338 4.677 4.340 -0.003 0.000 0.253 650 L C 0.354 177.235 176.870 0.019 0.000 1.135 650 L CA 1.086 55.944 54.840 0.030 0.000 0.943 650 L CB 1.216 43.303 42.059 0.047 0.000 1.307 650 L HN 0.058 nan 8.230 nan 0.000 0.545 651 G N 1.857 110.666 108.800 0.015 0.000 2.799 651 G HA2 -0.088 3.870 3.960 -0.003 0.000 0.271 651 G HA3 -0.088 3.870 3.960 -0.003 0.000 0.271 651 G C -0.661 174.242 174.900 0.004 0.000 1.067 651 G CA 0.288 45.394 45.100 0.010 0.000 1.251 651 G HN 0.593 nan 8.290 nan 0.000 0.560 652 I N -0.555 120.023 120.570 0.013 0.000 2.744 652 I HA 0.384 4.553 4.170 -0.003 0.000 0.285 652 I C -0.061 176.091 176.117 0.058 0.000 1.530 652 I CA -1.254 60.050 61.300 0.007 0.000 1.064 652 I CB 1.223 39.190 38.000 -0.055 0.000 1.429 652 I HN 0.560 nan 8.210 nan 0.000 0.425 653 E N 8.007 128.245 120.200 0.064 0.000 2.406 653 E HA 0.107 4.455 4.350 -0.003 0.000 0.247 653 E C -2.015 174.668 176.600 0.138 0.000 1.160 653 E CA -1.187 55.255 56.400 0.071 0.000 0.950 653 E CB -0.080 29.639 29.700 0.032 0.000 0.993 653 E HN 0.429 nan 8.360 nan 0.000 0.472 654 P HA -0.192 nan 4.420 nan 0.000 0.221 654 P C 0.398 177.686 177.300 -0.021 0.000 1.141 654 P CA 1.202 64.361 63.100 0.099 0.000 0.794 654 P CB 0.113 31.834 31.700 0.035 0.000 0.764 655 D N -1.615 118.752 120.400 -0.054 0.000 2.663 655 D HA -0.009 4.629 4.640 -0.003 0.000 0.243 655 D C 0.921 177.102 176.300 -0.199 0.000 1.218 655 D CA -0.214 53.684 54.000 -0.171 0.000 0.846 655 D CB -0.891 39.829 40.800 -0.133 0.000 1.014 655 D HN 0.175 nan 8.370 nan 0.000 0.476 656 F N -0.539 119.265 119.950 -0.243 0.000 2.390 656 F HA 0.104 4.630 4.527 -0.003 0.000 0.281 656 F C 2.022 177.772 175.800 -0.084 0.000 1.016 656 F CA 0.380 58.261 58.000 -0.198 0.000 1.286 656 F CB -0.742 38.261 39.000 0.005 0.000 1.134 656 F HN 0.055 nan 8.300 nan 0.000 0.597 657 H N -0.433 117.884 119.070 -1.255 0.000 2.557 657 H HA 0.011 4.565 4.556 -0.003 0.000 0.287 657 H C 1.554 176.758 175.328 -0.207 0.000 1.043 657 H CA 1.593 57.211 56.048 -0.716 0.000 1.226 657 H CB -0.759 28.492 29.762 -0.851 0.000 1.361 657 H HN 0.645 nan 8.280 nan 0.000 0.592 658 E N 0.032 119.920 120.200 -0.519 0.000 2.251 658 E HA 0.051 4.400 4.350 -0.003 0.000 0.194 658 E C 0.441 176.961 176.600 -0.133 0.000 0.964 658 E CA 0.135 56.351 56.400 -0.308 0.000 0.868 658 E CB 0.499 29.956 29.700 -0.405 0.000 0.828 658 E HN 0.169 nan 8.360 nan 0.000 0.481 659 K N -0.002 120.316 120.400 -0.136 0.000 3.165 659 K HA 0.242 4.560 4.320 -0.003 0.000 0.206 659 K C -1.380 175.213 176.600 -0.012 0.000 1.123 659 K CA -0.074 56.161 56.287 -0.087 0.000 0.978 659 K CB 0.756 33.162 32.500 -0.156 0.000 0.749 659 K HN 0.112 nan 8.250 nan 0.000 0.454 660 Y N -0.869 119.500 120.300 0.115 0.000 2.655 660 Y HA 0.320 4.868 4.550 -0.003 0.000 0.336 660 Y C -0.791 175.193 175.900 0.140 0.000 1.154 660 Y CA -1.209 56.984 58.100 0.154 0.000 1.055 660 Y CB 2.603 41.217 38.460 0.257 0.000 1.295 660 Y HN -0.094 nan 8.280 nan 0.000 0.465 661 D N 2.428 122.986 120.400 0.264 0.000 2.686 661 D HA 0.294 4.933 4.640 -0.003 0.000 0.249 661 D C -1.082 175.200 176.300 -0.029 0.000 1.260 661 D CA -0.274 53.779 54.000 0.088 0.000 0.910 661 D CB 1.589 42.406 40.800 0.029 0.000 1.323 661 D HN 0.527 nan 8.370 nan 0.000 0.561 662 I N 0.601 121.151 120.570 -0.033 0.000 2.336 662 I HA 0.469 4.637 4.170 -0.003 0.000 0.292 662 I C -0.758 175.244 176.117 -0.192 0.000 0.991 662 I CA -0.401 60.886 61.300 -0.021 0.000 1.227 662 I CB 1.277 39.382 38.000 0.175 0.000 1.366 662 I HN 0.158 nan 8.210 nan 0.000 0.466 663 H N 7.454 126.551 119.070 0.045 0.000 2.476 663 H HA 0.592 5.147 4.556 -0.002 0.000 0.328 663 H C -0.538 174.820 175.328 0.050 0.000 1.073 663 H CA -0.445 55.624 56.048 0.035 0.000 1.229 663 H CB 2.309 32.081 29.762 0.016 0.000 1.432 663 H HN 0.591 nan 8.280 nan 0.000 0.477 664 I N 2.466 123.137 120.570 0.168 0.000 2.646 664 I HA 0.135 4.303 4.170 -0.003 0.000 0.299 664 I C -0.330 175.901 176.117 0.190 0.000 1.036 664 I CA -0.729 60.658 61.300 0.144 0.000 1.074 664 I CB 2.132 40.190 38.000 0.097 0.000 1.258 664 I HN 0.501 nan 8.210 nan 0.000 0.430 665 H N 4.873 123.971 119.070 0.047 0.000 2.658 665 H HA 0.598 5.152 4.556 -0.003 0.000 0.337 665 H C -1.658 173.685 175.328 0.024 0.000 1.009 665 H CA -0.738 55.329 56.048 0.033 0.000 1.231 665 H CB 1.561 31.338 29.762 0.024 0.000 1.508 665 H HN 0.212 nan 8.280 nan 0.000 0.517 666 V N 7.154 126.964 119.914 -0.174 0.000 2.305 666 V HA 0.328 4.447 4.120 -0.003 0.000 0.275 666 V C -2.331 173.591 176.094 -0.287 0.000 1.020 666 V CA -1.807 60.364 62.300 -0.216 0.000 0.811 666 V CB 0.656 32.438 31.823 -0.068 0.000 1.031 666 V HN 0.731 nan 8.190 nan 0.000 0.439 667 P HA 0.087 nan 4.420 nan 0.000 0.265 667 P C 0.225 177.464 177.300 -0.102 0.000 1.187 667 P CA 0.226 63.163 63.100 -0.271 0.000 0.766 667 P CB 0.578 32.147 31.700 -0.219 0.000 0.820 668 E N 0.963 121.141 120.200 -0.036 0.000 2.404 668 E HA 0.348 4.696 4.350 -0.003 0.000 0.261 668 E C 1.017 177.609 176.600 -0.013 0.000 1.074 668 E CA 0.269 56.662 56.400 -0.010 0.000 0.917 668 E CB 0.276 29.983 29.700 0.013 0.000 0.965 668 E HN 0.713 nan 8.360 nan 0.000 0.433 669 G N 0.951 109.749 108.800 -0.004 0.000 3.768 669 G HA2 -0.087 3.872 3.960 -0.003 0.000 0.214 669 G HA3 -0.087 3.872 3.960 -0.003 0.000 0.214 669 G C 0.140 175.049 174.900 0.015 0.000 1.058 669 G CA -0.198 44.901 45.100 -0.001 0.000 0.890 669 G HN 0.746 nan 8.290 nan 0.000 0.393 670 A N 1.009 123.839 122.820 0.017 0.000 2.540 670 A HA 0.544 4.862 4.320 -0.003 0.000 0.239 670 A C 0.605 178.222 177.584 0.055 0.000 1.061 670 A CA 0.534 52.598 52.037 0.044 0.000 0.758 670 A CB 0.670 19.686 19.000 0.027 0.000 0.991 670 A HN 1.184 nan 8.150 nan 0.000 0.502 671 V N 5.728 125.701 119.914 0.098 0.000 2.649 671 V HA 0.194 4.313 4.120 -0.003 0.000 0.292 671 V C -1.004 175.110 176.094 0.034 0.000 1.055 671 V CA -1.228 61.120 62.300 0.080 0.000 1.023 671 V CB 1.197 33.103 31.823 0.139 0.000 0.992 671 V HN 0.945 nan 8.190 nan 0.000 0.480 672 P HA -0.352 nan 4.420 nan 0.000 0.218 672 P C 1.599 178.890 177.300 -0.015 0.000 1.018 672 P CA 2.292 65.393 63.100 0.002 0.000 1.016 672 P CB -0.153 31.547 31.700 0.000 0.000 0.748 673 K N -0.086 120.294 120.400 -0.034 0.000 2.173 673 K HA -0.246 4.073 4.320 -0.003 0.000 0.207 673 K C 1.432 177.997 176.600 -0.059 0.000 1.046 673 K CA 2.455 58.708 56.287 -0.058 0.000 0.929 673 K CB -0.645 31.797 32.500 -0.098 0.000 0.720 673 K HN 0.057 nan 8.250 nan 0.000 0.453 674 D N -0.680 119.691 120.400 -0.048 0.000 2.349 674 D HA 0.117 4.755 4.640 -0.003 0.000 0.214 674 D C 1.550 177.844 176.300 -0.010 0.000 1.063 674 D CA 0.559 54.538 54.000 -0.035 0.000 0.847 674 D CB 0.260 41.051 40.800 -0.014 0.000 0.933 674 D HN 0.375 nan 8.370 nan 0.000 0.513 675 G N 1.464 110.260 108.800 -0.008 0.000 2.491 675 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.218 675 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.218 675 G C -0.628 174.269 174.900 -0.006 0.000 1.180 675 G CA 0.537 45.635 45.100 -0.003 0.000 0.774 675 G HN 0.334 nan 8.290 nan 0.000 0.562 676 P HA 0.151 nan 4.420 nan 0.000 0.239 676 P C 1.335 178.627 177.300 -0.013 0.000 1.184 676 P CA 1.049 64.143 63.100 -0.010 0.000 0.760 676 P CB 0.072 31.763 31.700 -0.014 0.000 0.884 677 A N -0.315 122.497 122.820 -0.013 0.000 2.238 677 A HA 0.335 4.653 4.320 -0.003 0.000 0.208 677 A C 1.821 179.400 177.584 -0.009 0.000 1.177 677 A CA 0.846 52.875 52.037 -0.013 0.000 0.804 677 A CB -0.757 18.238 19.000 -0.009 0.000 0.823 677 A HN 0.191 nan 8.150 nan 0.000 0.482 678 A N -1.062 121.753 122.820 -0.008 0.000 2.387 678 A HA 0.472 4.790 4.320 -0.003 0.000 0.234 678 A C 1.894 179.474 177.584 -0.007 0.000 1.253 678 A CA 0.821 52.854 52.037 -0.008 0.000 0.894 678 A CB -0.589 18.406 19.000 -0.008 0.000 0.963 678 A HN 0.526 nan 8.150 nan 0.000 0.508 679 G N 1.993 110.787 108.800 -0.009 0.000 2.587 679 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.217 679 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.217 679 G C 1.537 176.425 174.900 -0.020 0.000 1.240 679 G CA 1.565 46.659 45.100 -0.010 0.000 0.794 679 G HN 0.944 nan 8.290 nan 0.000 0.580 680 I N -0.798 119.751 120.570 -0.035 0.000 2.423 680 I HA -0.126 4.043 4.170 -0.003 0.000 0.254 680 I C 2.402 178.503 176.117 -0.026 0.000 1.151 680 I CA 2.034 63.307 61.300 -0.045 0.000 1.421 680 I CB -0.822 37.151 38.000 -0.045 0.000 1.079 680 I HN 0.096 nan 8.210 nan 0.000 0.431 681 T N 2.910 117.455 114.554 -0.015 0.000 2.612 681 T HA -0.113 4.235 4.350 -0.003 0.000 0.259 681 T C 1.942 176.644 174.700 0.002 0.000 1.065 681 T CA 2.192 64.288 62.100 -0.008 0.000 1.167 681 T CB -0.494 68.368 68.868 -0.010 0.000 0.863 681 T HN 0.480 nan 8.240 nan 0.000 0.407 682 M N 1.947 121.553 119.600 0.010 0.000 2.108 682 M HA -0.094 4.384 4.480 -0.003 0.000 0.257 682 M C 2.671 178.995 176.300 0.040 0.000 1.071 682 M CA 1.927 57.246 55.300 0.031 0.000 1.093 682 M CB -1.125 31.501 32.600 0.042 0.000 1.345 682 M HN 0.255 nan 8.290 nan 0.000 0.403 683 A N 1.254 124.090 122.820 0.026 0.000 1.837 683 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 683 A C 2.319 179.913 177.584 0.016 0.000 1.210 683 A CA 2.924 54.974 52.037 0.021 0.000 0.632 683 A CB -1.618 17.358 19.000 -0.041 0.000 0.843 683 A HN 0.571 nan 8.150 nan 0.000 0.448 684 T N 0.371 114.924 114.554 -0.003 0.000 2.653 684 T HA -0.272 4.077 4.350 -0.003 0.000 0.267 684 T C 2.081 176.786 174.700 0.010 0.000 1.037 684 T CA 2.616 64.717 62.100 0.002 0.000 1.159 684 T CB -0.777 68.091 68.868 -0.001 0.000 0.859 684 T HN 0.743 nan 8.240 nan 0.000 0.449 685 A N 1.590 124.418 122.820 0.014 0.000 1.835 685 A HA 0.009 4.328 4.320 -0.003 0.000 0.215 685 A C 2.299 179.893 177.584 0.018 0.000 1.199 685 A CA 1.418 53.465 52.037 0.017 0.000 0.615 685 A CB -1.110 17.904 19.000 0.024 0.000 0.838 685 A HN 0.455 nan 8.150 nan 0.000 0.444 686 L N 0.007 121.253 121.223 0.037 0.000 2.103 686 L HA -0.226 4.113 4.340 -0.003 0.000 0.215 686 L C 2.413 179.276 176.870 -0.011 0.000 1.080 686 L CA 2.286 57.150 54.840 0.041 0.000 0.764 686 L CB -0.513 41.606 42.059 0.100 0.000 0.890 686 L HN 0.293 nan 8.230 nan 0.000 0.435 687 V N -1.095 118.817 119.914 -0.003 0.000 2.273 687 V HA -0.214 3.904 4.120 -0.003 0.000 0.242 687 V C 2.668 178.743 176.094 -0.031 0.000 1.035 687 V CA 1.679 63.965 62.300 -0.023 0.000 1.013 687 V CB -0.212 31.620 31.823 0.014 0.000 0.652 687 V HN 0.552 nan 8.190 nan 0.000 0.452 688 S N -0.038 115.654 115.700 -0.013 0.000 2.441 688 S HA -0.218 4.251 4.470 -0.003 0.000 0.242 688 S C 1.852 176.438 174.600 -0.024 0.000 1.018 688 S CA 1.794 59.986 58.200 -0.014 0.000 0.988 688 S CB -0.236 62.961 63.200 -0.005 0.000 0.778 688 S HN 0.606 nan 8.310 nan 0.000 0.498 689 A N 0.439 123.239 122.820 -0.033 0.000 1.943 689 A HA 0.362 4.680 4.320 -0.003 0.000 0.213 689 A C 2.122 179.659 177.584 -0.079 0.000 1.181 689 A CA 0.482 52.492 52.037 -0.045 0.000 0.653 689 A CB -0.442 18.537 19.000 -0.034 0.000 0.833 689 A HN 0.534 nan 8.150 nan 0.000 0.451 690 L N -0.064 121.094 121.223 -0.108 0.000 2.179 690 L HA -0.058 4.280 4.340 -0.003 0.000 0.208 690 L C 2.417 179.234 176.870 -0.089 0.000 1.096 690 L CA 1.687 56.434 54.840 -0.155 0.000 0.779 690 L CB -0.079 41.794 42.059 -0.311 0.000 0.922 690 L HN 0.598 nan 8.230 nan 0.000 0.443 691 T N -3.890 110.625 114.554 -0.064 0.000 3.186 691 T HA 0.201 4.549 4.350 -0.003 0.000 0.257 691 T C 1.386 176.075 174.700 -0.019 0.000 1.029 691 T CA 0.307 62.386 62.100 -0.034 0.000 0.916 691 T CB 0.355 69.207 68.868 -0.026 0.000 1.041 691 T HN 0.412 nan 8.240 nan 0.000 0.562 692 G N 1.911 110.698 108.800 -0.022 0.000 2.219 692 G HA2 -0.356 3.603 3.960 -0.003 0.000 0.271 692 G HA3 -0.356 3.603 3.960 -0.003 0.000 0.271 692 G C 0.810 175.704 174.900 -0.011 0.000 0.991 692 G CA 0.891 45.983 45.100 -0.014 0.000 0.685 692 G HN 0.621 nan 8.290 nan 0.000 0.531 693 R N 0.168 120.661 120.500 -0.011 0.000 0.882 693 R HA 0.564 4.902 4.340 -0.003 0.000 0.048 693 R C 0.633 176.929 176.300 -0.007 0.000 0.434 693 R CA 0.762 56.858 56.100 -0.008 0.000 2.152 693 R CB -0.057 30.239 30.300 -0.006 0.000 0.480 693 R HN 1.165 nan 8.270 nan 0.000 0.799 694 A N -0.268 122.549 122.820 -0.006 0.000 2.573 694 A HA 0.259 4.578 4.320 -0.003 0.000 0.312 694 A C -1.024 176.558 177.584 -0.003 0.000 1.041 694 A CA -0.730 51.304 52.037 -0.005 0.000 0.880 694 A CB 0.622 19.619 19.000 -0.005 0.000 1.249 694 A HN 0.225 nan 8.150 nan 0.000 0.385 695 V N 1.882 121.795 119.914 -0.002 0.000 2.715 695 V HA 0.347 4.465 4.120 -0.003 0.000 0.299 695 V C 1.318 177.410 176.094 -0.003 0.000 1.054 695 V CA 0.552 62.851 62.300 -0.001 0.000 1.077 695 V CB 1.756 33.579 31.823 -0.001 0.000 0.972 695 V HN 1.127 nan 8.190 nan 0.000 0.484 696 S N 5.161 120.860 115.700 -0.002 0.000 2.414 696 S HA 0.109 4.577 4.470 -0.003 0.000 0.290 696 S C 1.596 176.191 174.600 -0.009 0.000 1.160 696 S CA -0.455 57.742 58.200 -0.004 0.000 1.069 696 S CB 0.001 63.201 63.200 -0.000 0.000 1.012 696 S HN 0.797 nan 8.310 nan 0.000 0.510 697 R N 3.869 124.362 120.500 -0.012 0.000 2.204 697 R HA -0.202 4.136 4.340 -0.003 0.000 0.253 697 R C 1.118 177.400 176.300 -0.030 0.000 1.172 697 R CA 2.122 58.210 56.100 -0.020 0.000 0.994 697 R CB -0.475 29.815 30.300 -0.017 0.000 0.874 697 R HN 0.683 nan 8.270 nan 0.000 0.462 698 E N 0.953 121.137 120.200 -0.026 0.000 2.208 698 E HA 0.002 4.350 4.350 -0.003 0.000 0.193 698 E C 0.097 176.671 176.600 -0.043 0.000 0.988 698 E CA 0.729 57.107 56.400 -0.036 0.000 0.828 698 E CB 0.278 29.964 29.700 -0.024 0.000 0.763 698 E HN 0.138 nan 8.360 nan 0.000 0.478 699 V N 1.174 121.071 119.914 -0.029 0.000 2.498 699 V HA 0.372 4.490 4.120 -0.003 0.000 0.279 699 V C 0.465 176.538 176.094 -0.035 0.000 1.048 699 V CA -0.507 61.776 62.300 -0.028 0.000 0.967 699 V CB 1.326 33.147 31.823 -0.003 0.000 0.988 699 V HN 0.086 nan 8.190 nan 0.000 0.473 700 G N 5.154 113.927 108.800 -0.045 0.000 2.415 700 G HA2 0.748 4.706 3.960 -0.003 0.000 0.327 700 G HA3 0.748 4.706 3.960 -0.003 0.000 0.327 700 G C -0.712 174.172 174.900 -0.026 0.000 1.182 700 G CA -0.793 44.284 45.100 -0.039 0.000 0.924 700 G HN 0.808 nan 8.290 nan 0.000 0.470 701 M N 0.496 120.086 119.600 -0.016 0.000 2.644 701 M HA 0.871 5.349 4.480 -0.003 0.000 0.304 701 M C -1.025 175.274 176.300 -0.001 0.000 1.215 701 M CA -0.771 54.525 55.300 -0.006 0.000 0.871 701 M CB 2.712 35.308 32.600 -0.007 0.000 1.740 701 M HN 0.397 nan 8.290 nan 0.000 0.464 702 T N 0.481 115.038 114.554 0.005 0.000 3.041 702 T HA 0.820 5.168 4.350 -0.003 0.000 0.321 702 T C -1.129 173.569 174.700 -0.004 0.000 1.184 702 T CA 0.051 62.153 62.100 0.004 0.000 1.050 702 T CB 1.726 70.604 68.868 0.017 0.000 1.159 702 T HN 1.323 nan 8.240 nan 0.000 0.469 703 G N 2.684 111.476 108.800 -0.014 0.000 2.443 703 G HA2 0.406 4.364 3.960 -0.003 0.000 0.303 703 G HA3 0.406 4.364 3.960 -0.003 0.000 0.303 703 G C -1.631 173.251 174.900 -0.031 0.000 1.613 703 G CA -0.742 44.343 45.100 -0.026 0.000 0.879 703 G HN 0.766 nan 8.290 nan 0.000 0.632 704 E N 0.495 120.673 120.200 -0.035 0.000 2.331 704 E HA 0.527 4.875 4.350 -0.003 0.000 0.272 704 E C -0.525 176.050 176.600 -0.042 0.000 1.036 704 E CA -0.619 55.761 56.400 -0.033 0.000 0.864 704 E CB 1.075 30.757 29.700 -0.031 0.000 1.035 704 E HN 0.285 nan 8.360 nan 0.000 0.408 705 I N 2.599 123.150 120.570 -0.032 0.000 2.707 705 I HA 0.297 4.466 4.170 -0.003 0.000 0.309 705 I C -0.002 176.107 176.117 -0.013 0.000 1.001 705 I CA -0.139 61.137 61.300 -0.039 0.000 1.129 705 I CB 1.937 39.915 38.000 -0.036 0.000 1.308 705 I HN 0.644 nan 8.210 nan 0.000 0.466 706 T N 3.245 117.797 114.554 -0.004 0.000 2.906 706 T HA 0.444 4.792 4.350 -0.003 0.000 0.295 706 T C 1.202 175.950 174.700 0.081 0.000 1.075 706 T CA -0.684 61.435 62.100 0.031 0.000 1.005 706 T CB 0.793 69.674 68.868 0.021 0.000 1.136 706 T HN 0.442 nan 8.240 nan 0.000 0.498 707 L N 0.718 121.996 121.223 0.091 0.000 2.010 707 L HA -0.200 4.138 4.340 -0.003 0.000 0.219 707 L C 3.031 180.017 176.870 0.193 0.000 1.077 707 L CA 1.600 56.516 54.840 0.127 0.000 0.773 707 L CB -0.382 41.727 42.059 0.084 0.000 0.892 707 L HN 0.686 nan 8.230 nan 0.000 0.436 708 R N -0.363 120.234 120.500 0.163 0.000 2.193 708 R HA -0.069 4.269 4.340 -0.003 0.000 0.229 708 R C 1.453 177.982 176.300 0.382 0.000 1.110 708 R CA 1.079 57.301 56.100 0.205 0.000 0.988 708 R CB -0.451 29.938 30.300 0.147 0.000 0.871 708 R HN 0.636 nan 8.270 nan 0.000 0.458 709 G N 0.747 109.729 108.800 0.304 0.000 2.175 709 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.182 709 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.182 709 G C -0.073 174.836 174.900 0.016 0.000 1.003 709 G CA -0.276 44.884 45.100 0.101 0.000 0.666 709 G HN 0.237 nan 8.290 nan 0.000 0.506 710 R N -0.342 120.170 120.500 0.020 0.000 2.643 710 R HA 0.467 4.806 4.340 -0.003 0.000 0.270 710 R C 0.146 176.358 176.300 -0.146 0.000 1.061 710 R CA 0.117 56.138 56.100 -0.131 0.000 1.107 710 R CB 1.059 31.309 30.300 -0.083 0.000 0.999 710 R HN 0.072 nan 8.270 nan 0.000 0.460 711 V N 5.639 125.431 119.914 -0.205 0.000 2.293 711 V HA 0.239 4.357 4.120 -0.003 0.000 0.275 711 V C 0.069 176.095 176.094 -0.113 0.000 1.021 711 V CA -0.460 61.759 62.300 -0.136 0.000 0.815 711 V CB 0.751 32.499 31.823 -0.125 0.000 1.025 711 V HN 0.554 nan 8.190 nan 0.000 0.448 712 L N 6.042 127.216 121.223 -0.081 0.000 2.454 712 L HA 0.498 4.836 4.340 -0.003 0.000 0.256 712 L C -2.141 174.696 176.870 -0.055 0.000 1.136 712 L CA -1.916 52.885 54.840 -0.064 0.000 0.804 712 L CB 1.122 43.151 42.059 -0.049 0.000 1.181 712 L HN 0.351 nan 8.230 nan 0.000 0.469 713 P HA 0.156 nan 4.420 nan 0.000 0.269 713 P C -0.835 176.439 177.300 -0.043 0.000 1.209 713 P CA -0.027 63.045 63.100 -0.046 0.000 0.776 713 P CB 0.697 32.370 31.700 -0.045 0.000 0.876 714 I N 0.993 121.539 120.570 -0.041 0.000 2.910 714 I HA 0.582 4.750 4.170 -0.003 0.000 0.310 714 I C 0.536 176.624 176.117 -0.049 0.000 1.043 714 I CA -0.706 60.570 61.300 -0.039 0.000 1.053 714 I CB 1.636 39.622 38.000 -0.023 0.000 1.242 714 I HN 0.346 nan 8.210 nan 0.000 0.452 715 G N 1.577 110.339 108.800 -0.063 0.000 2.367 715 G HA2 0.492 4.450 3.960 -0.003 0.000 0.314 715 G HA3 0.492 4.450 3.960 -0.003 0.000 0.314 715 G C 0.266 175.118 174.900 -0.081 0.000 1.130 715 G CA -0.187 44.852 45.100 -0.103 0.000 0.864 715 G HN 1.226 nan 8.290 nan 0.000 0.486 716 G N 0.842 109.594 108.800 -0.079 0.000 2.386 716 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.295 716 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.295 716 G C 0.986 175.933 174.900 0.078 0.000 0.979 716 G CA 0.381 45.492 45.100 0.017 0.000 1.193 716 G HN 0.760 nan 8.290 nan 0.000 0.508 717 L N -0.571 120.672 121.223 0.032 0.000 2.127 717 L HA -0.093 4.245 4.340 -0.003 0.000 0.211 717 L C 2.859 179.770 176.870 0.068 0.000 1.089 717 L CA 2.492 57.360 54.840 0.047 0.000 0.757 717 L CB -0.276 41.785 42.059 0.003 0.000 0.899 717 L HN 0.662 nan 8.230 nan 0.000 0.434 718 K N 0.376 120.805 120.400 0.048 0.000 1.977 718 K HA -0.282 4.037 4.320 -0.003 0.000 0.218 718 K C 1.761 178.400 176.600 0.064 0.000 1.051 718 K CA 2.352 58.667 56.287 0.047 0.000 0.953 718 K CB -0.082 32.434 32.500 0.027 0.000 0.727 718 K HN 0.199 nan 8.250 nan 0.000 0.445 719 E N 0.616 120.861 120.200 0.075 0.000 2.171 719 E HA -0.175 4.173 4.350 -0.003 0.000 0.197 719 E C 1.937 178.556 176.600 0.032 0.000 0.997 719 E CA 1.467 57.886 56.400 0.033 0.000 0.810 719 E CB 0.015 29.718 29.700 0.005 0.000 0.738 719 E HN 0.297 nan 8.360 nan 0.000 0.467 720 K N -0.139 120.309 120.400 0.080 0.000 2.025 720 K HA -0.033 4.285 4.320 -0.003 0.000 0.207 720 K C 2.094 178.732 176.600 0.062 0.000 1.049 720 K CA 1.227 57.555 56.287 0.069 0.000 0.933 720 K CB -0.127 32.429 32.500 0.093 0.000 0.714 720 K HN 0.152 nan 8.250 nan 0.000 0.438 721 A N 0.756 123.639 122.820 0.105 0.000 1.970 721 A HA -0.087 4.231 4.320 -0.003 0.000 0.216 721 A C 1.951 179.592 177.584 0.095 0.000 1.170 721 A CA 0.733 52.843 52.037 0.122 0.000 0.645 721 A CB -0.370 18.801 19.000 0.285 0.000 0.816 721 A HN 0.201 nan 8.150 nan 0.000 0.447 722 L N 0.192 121.465 121.223 0.083 0.000 1.990 722 L HA -0.107 4.231 4.340 -0.003 0.000 0.213 722 L C 2.358 179.271 176.870 0.071 0.000 1.072 722 L CA 2.394 57.280 54.840 0.076 0.000 0.755 722 L CB -0.993 41.091 42.059 0.041 0.000 0.889 722 L HN 0.320 nan 8.230 nan 0.000 0.432 723 G N -2.265 106.547 108.800 0.019 0.000 2.744 723 G HA2 0.058 4.017 3.960 -0.003 0.000 0.211 723 G HA3 0.058 4.017 3.960 -0.003 0.000 0.211 723 G C 1.434 176.313 174.900 -0.034 0.000 1.143 723 G CA 0.569 45.656 45.100 -0.022 0.000 0.788 723 G HN 0.598 nan 8.290 nan 0.000 0.534 724 A N -0.215 122.603 122.820 -0.004 0.000 1.975 724 A HA 0.053 4.372 4.320 -0.003 0.000 0.215 724 A C 1.961 179.523 177.584 -0.036 0.000 1.170 724 A CA 1.363 53.380 52.037 -0.035 0.000 0.656 724 A CB -0.602 18.383 19.000 -0.026 0.000 0.821 724 A HN 0.500 nan 8.150 nan 0.000 0.449 725 H N -0.625 118.397 119.070 -0.081 0.000 2.395 725 H HA 0.032 4.587 4.556 -0.003 0.000 0.299 725 H C 2.292 177.580 175.328 -0.067 0.000 1.070 725 H CA 1.236 57.243 56.048 -0.068 0.000 1.356 725 H CB 0.057 29.809 29.762 -0.015 0.000 1.401 725 H HN 0.408 nan 8.280 nan 0.000 0.524 726 R N 0.236 120.682 120.500 -0.089 0.000 2.096 726 R HA -0.047 4.291 4.340 -0.003 0.000 0.235 726 R C 2.093 178.263 176.300 -0.218 0.000 1.127 726 R CA 1.294 57.327 56.100 -0.113 0.000 0.968 726 R CB -0.059 30.205 30.300 -0.060 0.000 0.861 726 R HN 0.292 nan 8.270 nan 0.000 0.440 727 A N -0.589 122.043 122.820 -0.312 0.000 2.275 727 A HA 0.283 4.601 4.320 -0.003 0.000 0.212 727 A C 0.753 177.882 177.584 -0.759 0.000 1.201 727 A CA 0.440 52.208 52.037 -0.448 0.000 0.843 727 A CB 0.020 18.855 19.000 -0.276 0.000 0.873 727 A HN 0.404 nan 8.150 nan 0.000 0.492 728 G N -0.284 108.054 108.800 -0.770 0.000 2.385 728 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.294 728 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.294 728 G C -0.401 174.254 174.900 -0.410 0.000 1.070 728 G CA 0.190 44.809 45.100 -0.802 0.000 1.172 728 G HN 0.313 nan 8.290 nan 0.000 0.516 729 L N -0.435 120.646 121.223 -0.237 0.000 2.387 729 L HA 0.752 5.090 4.340 -0.003 0.000 0.266 729 L C 1.708 178.522 176.870 -0.093 0.000 1.059 729 L CA 0.307 55.059 54.840 -0.148 0.000 0.801 729 L CB 1.087 43.071 42.059 -0.125 0.000 1.223 729 L HN 0.252 nan 8.230 nan 0.000 0.456 730 T N -1.661 112.848 114.554 -0.075 0.000 2.980 730 T HA 0.086 4.434 4.350 -0.003 0.000 0.239 730 T C 0.332 174.974 174.700 -0.096 0.000 1.011 730 T CA 0.629 62.694 62.100 -0.058 0.000 1.171 730 T CB 0.129 68.978 68.868 -0.032 0.000 0.873 730 T HN 0.658 nan 8.240 nan 0.000 0.431 731 T N 2.460 116.963 114.554 -0.085 0.000 2.859 731 T HA 0.656 5.004 4.350 -0.003 0.000 0.281 731 T C -0.622 174.005 174.700 -0.121 0.000 1.005 731 T CA -0.560 61.481 62.100 -0.098 0.000 1.025 731 T CB 1.817 70.670 68.868 -0.025 0.000 0.977 731 T HN 0.187 nan 8.240 nan 0.000 0.458 732 I N 3.317 123.788 120.570 -0.166 0.000 2.719 732 I HA 0.337 4.505 4.170 -0.003 0.000 0.275 732 I C -0.886 175.207 176.117 -0.039 0.000 1.228 732 I CA -0.813 60.412 61.300 -0.126 0.000 1.035 732 I CB 0.117 37.996 38.000 -0.201 0.000 1.286 732 I HN 0.703 nan 8.210 nan 0.000 0.531 733 I N 6.160 126.715 120.570 -0.024 0.000 2.742 733 I HA 0.165 4.334 4.170 -0.003 0.000 0.287 733 I C 0.698 176.827 176.117 0.019 0.000 1.186 733 I CA 0.530 61.824 61.300 -0.010 0.000 1.417 733 I CB 0.452 38.443 38.000 -0.015 0.000 1.377 733 I HN 0.644 nan 8.210 nan 0.000 0.556 734 A N 8.339 131.180 122.820 0.035 0.000 2.564 734 A HA 0.806 5.124 4.320 -0.003 0.000 0.288 734 A C -2.760 174.824 177.584 -0.001 0.000 1.164 734 A CA -1.692 50.363 52.037 0.030 0.000 0.712 734 A CB 1.258 20.302 19.000 0.073 0.000 1.303 734 A HN 0.378 nan 8.150 nan 0.000 0.418 735 P HA 0.093 nan 4.420 nan 0.000 0.264 735 P C 0.358 177.635 177.300 -0.038 0.000 1.183 735 P CA 0.209 63.286 63.100 -0.037 0.000 0.763 735 P CB 0.701 32.376 31.700 -0.042 0.000 0.807 736 K N 3.141 123.514 120.400 -0.045 0.000 2.032 736 K HA -0.177 4.141 4.320 -0.003 0.000 0.209 736 K C 0.563 177.136 176.600 -0.045 0.000 1.048 736 K CA 1.908 58.171 56.287 -0.040 0.000 0.927 736 K CB -0.852 31.627 32.500 -0.036 0.000 0.712 736 K HN 0.330 nan 8.250 nan 0.000 0.441 737 D N -0.218 120.153 120.400 -0.049 0.000 2.348 737 D HA -0.026 4.613 4.640 -0.003 0.000 0.248 737 D C 0.243 176.513 176.300 -0.051 0.000 1.142 737 D CA 0.513 54.484 54.000 -0.047 0.000 0.904 737 D CB -0.289 40.483 40.800 -0.048 0.000 0.901 737 D HN 0.374 nan 8.370 nan 0.000 0.523 738 N N -0.447 118.219 118.700 -0.056 0.000 2.184 738 N HA -0.008 4.731 4.740 -0.003 0.000 0.206 738 N C 1.464 176.919 175.510 -0.091 0.000 1.151 738 N CA -0.147 52.864 53.050 -0.065 0.000 0.878 738 N CB 0.721 39.175 38.487 -0.056 0.000 1.014 738 N HN 0.088 nan 8.380 nan 0.000 0.512 739 E N 1.307 121.454 120.200 -0.088 0.000 2.097 739 E HA -0.263 4.085 4.350 -0.003 0.000 0.196 739 E C 1.429 177.960 176.600 -0.116 0.000 1.000 739 E CA 1.177 57.510 56.400 -0.113 0.000 0.804 739 E CB 0.138 29.789 29.700 -0.081 0.000 0.740 739 E HN -0.008 nan 8.360 nan 0.000 0.454 740 K N 0.625 120.974 120.400 -0.085 0.000 2.574 740 K HA -0.108 4.211 4.320 -0.003 0.000 0.193 740 K C 0.576 177.125 176.600 -0.084 0.000 1.035 740 K CA 0.990 57.232 56.287 -0.075 0.000 0.982 740 K CB 0.002 32.469 32.500 -0.055 0.000 0.795 740 K HN 0.139 nan 8.250 nan 0.000 0.491 741 D N -0.989 119.348 120.400 -0.106 0.000 2.392 741 D HA 0.154 4.792 4.640 -0.003 0.000 0.206 741 D C 1.225 177.436 176.300 -0.149 0.000 1.046 741 D CA 0.283 54.219 54.000 -0.105 0.000 0.865 741 D CB 0.267 41.013 40.800 -0.091 0.000 0.969 741 D HN 0.200 nan 8.370 nan 0.000 0.509 742 I N 0.430 120.867 120.570 -0.222 0.000 2.676 742 I HA -0.140 4.028 4.170 -0.003 0.000 0.259 742 I C 2.110 178.102 176.117 -0.208 0.000 1.194 742 I CA 0.502 61.600 61.300 -0.335 0.000 1.473 742 I CB 0.075 37.757 38.000 -0.530 0.000 1.096 742 I HN -0.088 nan 8.210 nan 0.000 0.443 743 E N 1.649 121.765 120.200 -0.140 0.000 2.048 743 E HA -0.326 4.022 4.350 -0.003 0.000 0.202 743 E C 1.602 178.161 176.600 -0.069 0.000 1.021 743 E CA 1.962 58.308 56.400 -0.089 0.000 0.825 743 E CB -0.141 29.519 29.700 -0.067 0.000 0.756 743 E HN 0.292 nan 8.360 nan 0.000 0.454 744 D N -0.812 119.549 120.400 -0.064 0.000 2.363 744 D HA 0.019 4.657 4.640 -0.003 0.000 0.226 744 D C -0.175 176.105 176.300 -0.033 0.000 1.020 744 D CA 0.010 53.985 54.000 -0.041 0.000 0.892 744 D CB -0.058 40.721 40.800 -0.034 0.000 0.900 744 D HN 0.206 nan 8.370 nan 0.000 0.531 745 I N 2.219 122.760 120.570 -0.048 0.000 2.578 745 I HA 0.055 4.223 4.170 -0.003 0.000 0.286 745 I C -1.845 174.272 176.117 -0.001 0.000 1.126 745 I CA -1.609 59.680 61.300 -0.018 0.000 1.380 745 I CB 0.501 38.489 38.000 -0.021 0.000 1.408 745 I HN -0.147 nan 8.210 nan 0.000 0.532 746 P HA -0.113 nan 4.420 nan 0.000 0.263 746 P C 0.334 177.639 177.300 0.009 0.000 1.162 746 P CA 0.234 63.342 63.100 0.014 0.000 0.758 746 P CB 0.459 32.175 31.700 0.026 0.000 0.773 747 E N 1.737 121.944 120.200 0.011 0.000 2.095 747 E HA -0.285 4.063 4.350 -0.003 0.000 0.212 747 E C 1.778 178.374 176.600 -0.006 0.000 1.044 747 E CA 2.512 58.918 56.400 0.009 0.000 0.857 747 E CB -1.555 28.155 29.700 0.015 0.000 0.764 747 E HN 0.425 nan 8.360 nan 0.000 0.462 748 S N 0.343 116.037 115.700 -0.010 0.000 2.380 748 S HA -0.228 4.240 4.470 -0.003 0.000 0.229 748 S C 2.156 176.664 174.600 -0.153 0.000 1.043 748 S CA 1.487 59.666 58.200 -0.035 0.000 1.038 748 S CB -0.748 62.454 63.200 0.004 0.000 0.872 748 S HN 0.258 nan 8.310 nan 0.000 0.456 749 V N 1.918 121.707 119.914 -0.207 0.000 2.500 749 V HA 0.107 4.225 4.120 -0.003 0.000 0.243 749 V C 2.323 178.306 176.094 -0.184 0.000 1.039 749 V CA 1.297 63.336 62.300 -0.436 0.000 1.053 749 V CB -0.498 31.146 31.823 -0.300 0.000 0.695 749 V HN 0.430 nan 8.190 nan 0.000 0.463 750 R N 0.031 120.536 120.500 0.008 0.000 2.261 750 R HA -0.227 4.111 4.340 -0.003 0.000 0.236 750 R C 2.138 178.493 176.300 0.091 0.000 1.141 750 R CA 2.128 58.334 56.100 0.177 0.000 1.001 750 R CB -0.225 30.159 30.300 0.139 0.000 0.866 750 R HN 0.775 nan 8.270 nan 0.000 0.468 751 E N -1.269 118.929 120.200 -0.004 0.000 2.318 751 E HA -0.023 4.325 4.350 -0.003 0.000 0.193 751 E C 1.110 177.705 176.600 -0.008 0.000 0.998 751 E CA 0.732 57.134 56.400 0.003 0.000 0.859 751 E CB 0.213 29.913 29.700 -0.001 0.000 0.812 751 E HN 0.482 nan 8.360 nan 0.000 0.492 752 G N 0.534 109.301 108.800 -0.055 0.000 3.337 752 G HA2 0.249 4.207 3.960 -0.003 0.000 0.246 752 G HA3 0.249 4.207 3.960 -0.003 0.000 0.246 752 G C 0.028 174.912 174.900 -0.026 0.000 1.131 752 G CA -0.274 44.828 45.100 0.003 0.000 0.773 752 G HN 0.005 nan 8.290 nan 0.000 0.544 753 L N 1.251 122.406 121.223 -0.112 0.000 2.386 753 L HA 0.425 4.763 4.340 -0.003 0.000 0.271 753 L C -0.349 176.366 176.870 -0.259 0.000 0.993 753 L CA -0.874 53.803 54.840 -0.271 0.000 0.819 753 L CB 2.559 44.266 42.059 -0.588 0.000 1.294 753 L HN 0.041 nan 8.230 nan 0.000 0.414 754 T N -1.096 113.320 114.554 -0.230 0.000 2.832 754 T HA 0.446 4.794 4.350 -0.003 0.000 0.313 754 T C -0.381 174.215 174.700 -0.174 0.000 1.035 754 T CA -0.386 61.645 62.100 -0.114 0.000 0.950 754 T CB -0.251 68.597 68.868 -0.033 0.000 0.984 754 T HN 0.127 nan 8.240 nan 0.000 0.486 755 F N 4.010 123.945 119.950 -0.026 0.000 2.468 755 F HA 0.276 4.801 4.527 -0.003 0.000 0.356 755 F C 0.625 176.381 175.800 -0.073 0.000 1.167 755 F CA -1.264 56.711 58.000 -0.042 0.000 1.135 755 F CB 0.124 39.102 39.000 -0.037 0.000 1.197 755 F HN 0.403 nan 8.300 nan 0.000 0.569 756 I N 5.638 126.213 120.570 0.009 0.000 2.363 756 I HA 0.119 4.287 4.170 -0.003 0.000 0.292 756 I C 0.110 176.191 176.117 -0.060 0.000 1.075 756 I CA -0.402 60.822 61.300 -0.127 0.000 1.333 756 I CB 0.057 37.846 38.000 -0.353 0.000 1.415 756 I HN 0.381 nan 8.210 nan 0.000 0.502 757 L N 5.844 127.040 121.223 -0.045 0.000 2.325 757 L HA 0.807 5.146 4.340 -0.003 0.000 0.279 757 L C 0.237 177.083 176.870 -0.041 0.000 1.054 757 L CA -0.548 54.277 54.840 -0.025 0.000 0.804 757 L CB 1.640 43.690 42.059 -0.015 0.000 1.200 757 L HN 0.691 nan 8.230 nan 0.000 0.436 758 A N 1.107 123.908 122.820 -0.031 0.000 2.587 758 A HA 0.678 4.996 4.320 -0.003 0.000 0.293 758 A C -0.061 177.501 177.584 -0.037 0.000 1.087 758 A CA -0.277 51.748 52.037 -0.020 0.000 0.692 758 A CB 1.862 20.851 19.000 -0.018 0.000 1.291 758 A HN 0.701 nan 8.150 nan 0.000 0.407 759 S N -0.376 115.305 115.700 -0.031 0.000 2.619 759 S HA 0.306 4.774 4.470 -0.003 0.000 0.238 759 S C 0.441 174.803 174.600 -0.396 0.000 1.068 759 S CA 0.088 58.182 58.200 -0.177 0.000 0.926 759 S CB -0.059 63.055 63.200 -0.143 0.000 0.864 759 S HN 0.781 nan 8.310 nan 0.000 0.493 760 H N 0.111 119.171 119.070 -0.016 0.000 2.797 760 H HA 0.440 4.994 4.556 -0.003 0.000 0.372 760 H C 0.655 175.944 175.328 -0.064 0.000 1.168 760 H CA -0.828 55.203 56.048 -0.029 0.000 1.163 760 H CB 1.674 31.447 29.762 0.018 0.000 1.778 760 H HN -0.069 nan 8.280 nan 0.000 0.551 761 L N 0.537 121.733 121.223 -0.045 0.000 1.997 761 L HA -0.284 4.055 4.340 -0.003 0.000 0.216 761 L C 1.990 178.854 176.870 -0.011 0.000 1.074 761 L CA 1.953 56.706 54.840 -0.145 0.000 0.763 761 L CB -0.505 41.256 42.059 -0.497 0.000 0.890 761 L HN 0.730 nan 8.230 nan 0.000 0.434 762 D N -0.421 120.018 120.400 0.065 0.000 2.170 762 D HA -0.291 4.347 4.640 -0.003 0.000 0.193 762 D C 1.769 178.119 176.300 0.083 0.000 1.004 762 D CA 1.581 55.636 54.000 0.092 0.000 0.860 762 D CB -0.472 40.392 40.800 0.107 0.000 0.931 762 D HN 0.526 nan 8.370 nan 0.000 0.448 763 E N 0.469 120.725 120.200 0.094 0.000 2.038 763 E HA -0.136 4.212 4.350 -0.003 0.000 0.195 763 E C 2.562 179.222 176.600 0.101 0.000 1.000 763 E CA 0.988 57.450 56.400 0.103 0.000 0.803 763 E CB 0.071 29.828 29.700 0.094 0.000 0.750 763 E HN 0.182 nan 8.360 nan 0.000 0.448 764 V N 1.734 121.680 119.914 0.054 0.000 2.233 764 V HA -0.297 3.821 4.120 -0.003 0.000 0.247 764 V C 2.566 178.699 176.094 0.065 0.000 1.050 764 V CA 1.664 63.989 62.300 0.041 0.000 1.010 764 V CB -0.684 31.138 31.823 -0.002 0.000 0.637 764 V HN 0.278 nan 8.190 nan 0.000 0.444 765 L N -0.167 121.083 121.223 0.044 0.000 2.051 765 L HA -0.286 4.052 4.340 -0.003 0.000 0.214 765 L C 2.685 179.586 176.870 0.053 0.000 1.076 765 L CA 2.258 57.123 54.840 0.043 0.000 0.758 765 L CB -0.590 41.495 42.059 0.042 0.000 0.890 765 L HN 0.476 nan 8.230 nan 0.000 0.433 766 E N -0.715 119.527 120.200 0.069 0.000 2.110 766 E HA -0.257 4.092 4.350 -0.003 0.000 0.193 766 E C 1.954 178.559 176.600 0.008 0.000 0.988 766 E CA 1.415 57.840 56.400 0.041 0.000 0.804 766 E CB 0.059 29.791 29.700 0.054 0.000 0.745 766 E HN 0.552 nan 8.360 nan 0.000 0.458 767 H N -1.618 117.457 119.070 0.008 0.000 2.525 767 H HA 0.212 4.767 4.556 -0.003 0.000 0.275 767 H C 1.298 176.625 175.328 -0.002 0.000 0.984 767 H CA 1.044 57.095 56.048 0.004 0.000 1.264 767 H CB 0.564 30.330 29.762 0.007 0.000 1.432 767 H HN 0.210 nan 8.280 nan 0.000 0.549 768 A N -0.291 122.591 122.820 0.104 0.000 2.252 768 A HA 0.262 4.580 4.320 -0.003 0.000 0.213 768 A C 0.472 178.070 177.584 0.024 0.000 1.188 768 A CA -0.055 52.016 52.037 0.055 0.000 0.863 768 A CB 0.402 19.427 19.000 0.042 0.000 0.893 768 A HN 0.156 nan 8.150 nan 0.000 0.495 769 L N -0.859 120.374 121.223 0.017 0.000 2.332 769 L HA 0.687 5.025 4.340 -0.003 0.000 0.269 769 L C -0.096 176.768 176.870 -0.009 0.000 1.016 769 L CA -0.711 54.131 54.840 0.004 0.000 0.809 769 L CB 1.852 43.914 42.059 0.006 0.000 1.280 769 L HN 0.083 nan 8.230 nan 0.000 0.447 770 V N 0.000 119.908 119.914 -0.010 0.000 2.409 770 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 770 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 770 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 770 V HN 0.000 nan 8.190 nan 0.000 0.556