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 2orx_1_A DATA FIRST_RESID 273 DATA SEQUENCE FKcMEALGME SGEIHSDQIT ASSQYGTNWS VERSRLNYPE NGWTPGEDSY DATA SEQUENCE REWIQVDLGL LRFVTAVGTQ GAISKETKKK YYVKTYRVDI SSNGEDWITL DATA SEQUENCE KEGNKAIIFQ GNTNPTDVVF GVFPKPLITR FVRIKPASWE TGISMRFEVY DATA SEQUENCE GcKITDYPcS GMLGMVSGLI SDSQITASNQ GDRNWMPENI RLVTSRTGWA DATA SEQUENCE LPPSPHPYIN EWLQVDLGDE KIVRGVIIQG GKHRENKVFM RKFKIAYSNN DATA SEQUENCE GSDWKMIMDD SKRKAKSFEG NNNYDTPELR AFTPLSTRFI RIYPERATHS DATA SEQUENCE GLGLRMELLG cEVE 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 273 F HA 0.000 nan 4.527 nan 0.000 0.279 273 F C 0.000 175.766 175.800 -0.057 0.000 0.967 273 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 273 F CB 0.000 38.953 39.000 -0.078 0.000 1.145 274 K N 4.523 124.688 120.400 -0.393 0.000 2.349 274 K HA 0.453 4.819 4.320 0.076 0.000 0.289 274 K C -0.659 175.552 176.600 -0.650 0.000 1.064 274 K CA 0.162 56.209 56.287 -0.400 0.000 0.947 274 K CB 0.734 33.108 32.500 -0.210 0.000 1.007 274 K HN 0.710 nan 8.250 nan 0.000 0.478 275 c N 5.904 124.179 118.600 -0.542 0.000 3.235 275 c HA 0.402 5.018 4.570 0.076 0.000 0.198 275 c C -0.408 173.557 174.090 -0.209 0.000 1.527 275 c CA -0.510 55.537 56.329 -0.470 0.000 1.167 275 c CB -0.813 41.260 42.510 -0.727 0.000 1.938 275 c HN 0.891 nan 8.230 nan 0.000 0.593 276 M N 1.972 121.483 119.600 -0.147 0.000 3.320 276 M HA 0.453 4.979 4.480 0.076 0.000 0.414 276 M C -0.535 175.792 176.300 0.045 0.000 1.553 276 M CA 0.333 55.589 55.300 -0.074 0.000 0.742 276 M CB 0.057 32.545 32.600 -0.187 0.000 1.434 276 M HN 0.423 nan 8.290 nan 0.000 0.505 277 E N 1.328 121.564 120.200 0.061 0.000 2.229 277 E HA 0.586 4.982 4.350 0.076 0.000 0.283 277 E C -0.046 176.636 176.600 0.137 0.000 1.030 277 E CA -0.343 56.108 56.400 0.086 0.000 0.836 277 E CB 1.170 30.878 29.700 0.013 0.000 1.068 277 E HN 0.534 nan 8.360 nan 0.000 0.401 278 A N 3.988 126.895 122.820 0.145 0.000 2.524 278 A HA 0.016 4.382 4.320 0.076 0.000 0.250 278 A C 0.597 178.103 177.584 -0.131 0.000 1.078 278 A CA 0.127 52.089 52.037 -0.126 0.000 0.761 278 A CB 0.003 18.974 19.000 -0.048 0.000 1.012 278 A HN 0.800 nan 8.150 nan 0.000 0.500 279 L N 2.169 123.271 121.223 -0.201 0.000 2.585 279 L HA 0.299 4.685 4.340 0.076 0.000 0.226 279 L C 1.489 178.287 176.870 -0.121 0.000 1.113 279 L CA 0.809 55.574 54.840 -0.124 0.000 0.876 279 L CB 0.182 42.180 42.059 -0.101 0.000 1.072 279 L HN 1.043 nan 8.230 nan 0.000 0.468 280 G N -1.810 106.904 108.800 -0.144 0.000 2.407 280 G HA2 -0.151 3.855 3.960 0.076 0.000 0.210 280 G HA3 -0.151 3.855 3.960 0.076 0.000 0.210 280 G C 0.702 175.521 174.900 -0.135 0.000 1.015 280 G CA -0.388 44.642 45.100 -0.116 0.000 0.807 280 G HN -0.140 nan 8.290 nan 0.000 0.539 281 M N 0.477 119.958 119.600 -0.198 0.000 2.098 281 M HA 0.141 4.666 4.480 0.076 0.000 0.262 281 M C 2.040 178.242 176.300 -0.162 0.000 1.072 281 M CA 1.762 56.910 55.300 -0.252 0.000 1.133 281 M CB -0.973 31.359 32.600 -0.447 0.000 1.344 281 M HN 0.421 nan 8.290 nan 0.000 0.414 282 E N 0.308 120.431 120.200 -0.127 0.000 2.072 282 E HA -0.153 4.243 4.350 0.076 0.000 0.191 282 E C 2.037 178.616 176.600 -0.034 0.000 0.985 282 E CA 1.660 58.025 56.400 -0.059 0.000 0.801 282 E CB 0.172 29.851 29.700 -0.034 0.000 0.750 282 E HN 0.484 nan 8.360 nan 0.000 0.452 283 S N -1.100 114.575 115.700 -0.041 0.000 2.402 283 S HA -0.002 4.514 4.470 0.076 0.000 0.229 283 S C 1.700 176.295 174.600 -0.009 0.000 1.021 283 S CA 1.258 59.444 58.200 -0.022 0.000 0.974 283 S CB 0.075 63.260 63.200 -0.025 0.000 0.800 283 S HN 0.507 nan 8.310 nan 0.000 0.484 284 G N 0.816 109.608 108.800 -0.013 0.000 2.176 284 G HA2 -0.286 3.719 3.960 0.076 0.000 0.232 284 G HA3 -0.286 3.719 3.960 0.076 0.000 0.232 284 G C 0.553 175.495 174.900 0.071 0.000 0.986 284 G CA 0.585 45.697 45.100 0.021 0.000 0.643 284 G HN 0.582 nan 8.290 nan 0.000 0.522 285 E N -0.174 120.041 120.200 0.024 0.000 2.160 285 E HA -0.004 4.392 4.350 0.076 0.000 0.195 285 E C 1.073 177.636 176.600 -0.062 0.000 0.991 285 E CA 0.439 56.847 56.400 0.014 0.000 0.810 285 E CB -0.100 29.579 29.700 -0.034 0.000 0.742 285 E HN 0.641 nan 8.360 nan 0.000 0.466 286 I N 2.346 122.872 120.570 -0.074 0.000 2.329 286 I HA 0.034 4.250 4.170 0.076 0.000 0.295 286 I C 0.069 176.187 176.117 0.002 0.000 1.109 286 I CA -0.101 61.130 61.300 -0.114 0.000 1.297 286 I CB 0.237 38.168 38.000 -0.116 0.000 1.433 286 I HN 0.127 nan 8.210 nan 0.000 0.509 287 H N 3.346 122.384 119.070 -0.053 0.000 2.836 287 H HA -0.040 4.562 4.556 0.076 0.000 0.368 287 H C 1.486 176.790 175.328 -0.040 0.000 1.164 287 H CA 0.012 56.035 56.048 -0.041 0.000 1.425 287 H CB 0.811 30.555 29.762 -0.031 0.000 1.414 287 H HN 0.665 nan 8.280 nan 0.000 0.614 288 S N 0.848 116.605 115.700 0.095 0.000 2.423 288 S HA -0.173 4.343 4.470 0.076 0.000 0.231 288 S C 1.400 176.021 174.600 0.034 0.000 1.014 288 S CA 1.150 59.367 58.200 0.028 0.000 0.965 288 S CB -0.146 63.054 63.200 -0.000 0.000 0.785 288 S HN 0.806 nan 8.310 nan 0.000 0.495 289 D N 0.927 121.362 120.400 0.058 0.000 2.378 289 D HA -0.101 4.585 4.640 0.076 0.000 0.222 289 D C 1.677 178.012 176.300 0.059 0.000 0.980 289 D CA 0.664 54.699 54.000 0.057 0.000 0.907 289 D CB -0.635 40.202 40.800 0.061 0.000 0.899 289 D HN 0.590 nan 8.370 nan 0.000 0.527 290 Q N -0.349 119.476 119.800 0.042 0.000 2.398 290 Q HA 0.223 4.609 4.340 0.076 0.000 0.204 290 Q C 0.353 176.378 176.000 0.041 0.000 0.932 290 Q CA 0.174 55.985 55.803 0.013 0.000 0.916 290 Q CB 0.657 29.360 28.738 -0.057 0.000 1.024 290 Q HN 0.382 nan 8.270 nan 0.000 0.504 291 I N 1.569 122.163 120.570 0.041 0.000 2.331 291 I HA 0.199 4.415 4.170 0.076 0.000 0.292 291 I C 0.019 176.168 176.117 0.053 0.000 0.998 291 I CA -0.389 60.943 61.300 0.053 0.000 1.267 291 I CB 1.423 39.422 38.000 -0.003 0.000 1.386 291 I HN -0.075 nan 8.210 nan 0.000 0.476 292 T N 2.489 117.097 114.554 0.090 0.000 2.883 292 T HA 0.905 5.301 4.350 0.076 0.000 0.301 292 T C -0.711 173.972 174.700 -0.028 0.000 1.158 292 T CA -0.866 61.284 62.100 0.083 0.000 1.007 292 T CB 2.210 71.219 68.868 0.234 0.000 1.186 292 T HN 0.735 nan 8.240 nan 0.000 0.499 293 A N 0.831 123.474 122.820 -0.295 0.000 2.532 293 A HA 0.788 5.154 4.320 0.076 0.000 0.290 293 A C 1.223 178.064 177.584 -1.239 0.000 1.143 293 A CA -0.198 51.376 52.037 -0.772 0.000 0.728 293 A CB 1.069 19.652 19.000 -0.695 0.000 1.317 293 A HN 1.462 nan 8.150 nan 0.000 0.414 294 S N 0.200 114.843 115.700 -1.762 0.000 2.374 294 S HA 0.042 4.558 4.470 0.076 0.000 0.227 294 S C 0.875 175.197 174.600 -0.464 0.000 1.037 294 S CA 1.589 59.012 58.200 -1.295 0.000 1.024 294 S CB -0.729 61.865 63.200 -1.010 0.000 0.861 294 S HN 2.322 nan 8.310 nan 0.000 0.456 295 S N -0.219 115.351 115.700 -0.217 0.000 2.636 295 S HA 0.537 5.053 4.470 0.076 0.000 0.266 295 S C -1.788 172.912 174.600 0.167 0.000 1.147 295 S CA -1.157 57.020 58.200 -0.040 0.000 0.815 295 S CB 1.434 64.597 63.200 -0.060 0.000 1.119 295 S HN 0.724 nan 8.310 nan 0.000 0.470 296 Q N 0.062 119.937 119.800 0.126 0.000 2.389 296 Q HA 0.497 4.883 4.340 0.076 0.000 0.277 296 Q C -1.904 174.149 176.000 0.088 0.000 1.082 296 Q CA -1.010 54.892 55.803 0.165 0.000 0.810 296 Q CB 1.446 30.336 28.738 0.254 0.000 1.374 296 Q HN 0.729 nan 8.270 nan 0.000 0.422 297 Y N 1.937 122.174 120.300 -0.104 0.000 2.735 297 Y HA 0.394 4.990 4.550 0.076 0.000 0.354 297 Y C 0.636 176.550 175.900 0.023 0.000 1.288 297 Y CA 1.300 59.334 58.100 -0.111 0.000 1.836 297 Y CB -0.373 37.913 38.460 -0.290 0.000 1.920 297 Y HN 1.025 nan 8.280 nan 0.000 0.438 298 G N 1.390 110.112 108.800 -0.130 0.000 2.698 298 G HA2 -0.345 3.660 3.960 0.076 0.000 0.233 298 G HA3 -0.345 3.660 3.960 0.076 0.000 0.233 298 G C 0.794 175.683 174.900 -0.018 0.000 1.352 298 G CA -0.033 44.992 45.100 -0.125 0.000 0.879 298 G HN 0.409 nan 8.290 nan 0.000 0.567 299 T N -0.001 114.532 114.554 -0.035 0.000 2.904 299 T HA -0.057 4.339 4.350 0.076 0.000 0.267 299 T C 2.274 176.950 174.700 -0.041 0.000 1.059 299 T CA 1.837 63.922 62.100 -0.025 0.000 1.137 299 T CB -0.350 68.498 68.868 -0.033 0.000 0.879 299 T HN 0.465 nan 8.240 nan 0.000 0.467 300 N N 0.003 118.674 118.700 -0.047 0.000 2.453 300 N HA -0.020 4.766 4.740 0.076 0.000 0.183 300 N C -0.210 175.027 175.510 -0.455 0.000 1.041 300 N CA 0.743 53.674 53.050 -0.197 0.000 0.900 300 N CB -0.019 38.407 38.487 -0.102 0.000 0.961 300 N HN 0.582 nan 8.380 nan 0.000 0.443 301 W N 0.329 121.605 121.300 -0.040 0.000 1.048 301 W HA 0.276 4.980 4.660 0.073 0.000 0.296 301 W C 0.004 176.520 176.519 -0.006 0.000 0.846 301 W CA -0.576 56.741 57.345 -0.047 0.000 2.078 301 W CB -0.237 29.178 29.460 -0.075 0.000 1.618 301 W HN -0.169 nan 8.180 nan 0.000 0.497 302 S N -0.938 114.846 115.700 0.140 0.000 2.707 302 S HA 0.335 4.851 4.470 0.076 0.000 0.276 302 S C 1.304 176.024 174.600 0.200 0.000 1.179 302 S CA -0.101 58.195 58.200 0.160 0.000 0.992 302 S CB 1.327 64.552 63.200 0.041 0.000 1.030 302 S HN 0.427 nan 8.310 nan 0.000 0.554 303 V N -1.258 118.756 119.914 0.166 0.000 2.392 303 V HA -0.154 4.012 4.120 0.076 0.000 0.249 303 V C 2.190 178.250 176.094 -0.057 0.000 1.059 303 V CA 2.292 64.611 62.300 0.033 0.000 1.051 303 V CB -1.569 30.213 31.823 -0.068 0.000 0.658 303 V HN 0.982 nan 8.190 nan 0.000 0.455 304 E N 0.340 120.480 120.200 -0.101 0.000 2.267 304 E HA -0.161 4.235 4.350 0.076 0.000 0.197 304 E C 2.152 178.467 176.600 -0.474 0.000 0.998 304 E CA 1.042 57.323 56.400 -0.199 0.000 0.830 304 E CB -0.049 29.562 29.700 -0.148 0.000 0.751 304 E HN 0.659 nan 8.360 nan 0.000 0.491 305 R N -0.618 119.563 120.500 -0.532 0.000 2.359 305 R HA 0.064 4.450 4.340 0.076 0.000 0.231 305 R C 1.844 177.947 176.300 -0.327 0.000 0.913 305 R CA 0.605 56.145 56.100 -0.933 0.000 1.075 305 R CB 0.439 30.361 30.300 -0.631 0.000 1.087 305 R HN 0.068 nan 8.270 nan 0.000 0.515 306 S N 0.194 115.808 115.700 -0.142 0.000 2.558 306 S HA 0.069 4.585 4.470 0.076 0.000 0.217 306 S C 0.739 175.237 174.600 -0.171 0.000 0.975 306 S CA -0.352 57.858 58.200 0.015 0.000 0.912 306 S CB 0.107 63.364 63.200 0.096 0.000 0.776 306 S HN 0.132 nan 8.310 nan 0.000 0.526 307 R N 0.831 121.216 120.500 -0.191 0.000 2.590 307 R HA 0.287 4.673 4.340 0.076 0.000 0.274 307 R C -0.292 175.971 176.300 -0.061 0.000 1.061 307 R CA -0.571 55.418 56.100 -0.186 0.000 1.081 307 R CB 0.219 30.483 30.300 -0.058 0.000 0.984 307 R HN 0.271 nan 8.270 nan 0.000 0.448 308 L N 3.172 124.329 121.223 -0.110 0.000 2.525 308 L HA -0.089 4.297 4.340 0.076 0.000 0.278 308 L C 0.016 176.907 176.870 0.035 0.000 1.218 308 L CA 0.985 55.813 54.840 -0.019 0.000 0.878 308 L CB -0.097 41.947 42.059 -0.026 0.000 1.127 308 L HN 0.780 nan 8.230 nan 0.000 0.492 309 N N 1.585 120.321 118.700 0.061 0.000 2.714 309 N HA -0.336 4.449 4.740 0.076 0.000 0.250 309 N C -0.803 174.741 175.510 0.056 0.000 1.117 309 N CA 0.778 53.860 53.050 0.053 0.000 0.719 309 N CB -1.641 36.862 38.487 0.027 0.000 1.081 309 N HN 0.565 nan 8.380 nan 0.000 0.557 310 Y N 1.879 122.168 120.300 -0.017 0.000 2.632 310 Y HA 0.071 4.665 4.550 0.074 0.000 0.329 310 Y C -1.016 174.869 175.900 -0.026 0.000 1.174 310 Y CA -1.203 56.880 58.100 -0.027 0.000 1.469 310 Y CB 0.844 39.286 38.460 -0.030 0.000 1.242 310 Y HN 0.048 nan 8.280 nan 0.000 0.540 311 P HA -0.088 nan 4.420 nan 0.000 0.231 311 P C -0.517 176.701 177.300 -0.136 0.000 1.168 311 P CA 0.936 63.902 63.100 -0.224 0.000 0.779 311 P CB 0.486 32.017 31.700 -0.283 0.000 0.844 312 E N 0.521 120.653 120.200 -0.114 0.000 2.235 312 E HA 0.199 4.595 4.350 0.076 0.000 0.252 312 E C -0.267 176.339 176.600 0.010 0.000 0.886 312 E CA -0.539 55.841 56.400 -0.033 0.000 0.767 312 E CB 0.577 30.241 29.700 -0.060 0.000 1.205 312 E HN -0.122 nan 8.360 nan 0.000 0.421 313 N N 1.552 120.162 118.700 -0.149 0.000 1.210 313 N HA -0.237 4.549 4.740 0.076 0.000 0.127 313 N C 0.127 175.595 175.510 -0.070 0.000 0.844 313 N CA 1.428 54.235 53.050 -0.405 0.000 0.899 313 N CB -1.262 36.458 38.487 -1.279 0.000 1.086 313 N HN 0.728 nan 8.380 nan 0.000 0.588 314 G N -1.826 106.927 108.800 -0.078 0.000 2.320 314 G HA2 0.358 4.364 3.960 0.076 0.000 0.296 314 G HA3 0.358 4.364 3.960 0.076 0.000 0.296 314 G C -2.221 172.860 174.900 0.302 0.000 1.306 314 G CA -0.132 45.072 45.100 0.173 0.000 0.836 314 G HN 0.656 nan 8.290 nan 0.000 0.517 315 W N 1.294 122.683 121.300 0.148 0.000 2.287 315 W HA 0.686 5.390 4.660 0.073 0.000 0.313 315 W C -0.426 176.189 176.519 0.160 0.000 1.267 315 W CA 0.037 57.468 57.345 0.143 0.000 1.201 315 W CB 1.335 30.845 29.460 0.083 0.000 1.196 315 W HN 0.453 nan 8.180 nan 0.000 0.536 316 T N 9.280 123.416 114.554 -0.697 0.000 2.879 316 T HA 0.329 4.725 4.350 0.076 0.000 0.290 316 T C -2.431 171.565 174.700 -1.172 0.000 0.993 316 T CA -1.179 60.279 62.100 -1.071 0.000 0.975 316 T CB 1.847 70.201 68.868 -0.857 0.000 0.981 316 T HN 0.234 nan 8.240 nan 0.000 0.439 317 P HA 0.193 nan 4.420 nan 0.000 0.275 317 P C 1.103 178.161 177.300 -0.404 0.000 1.266 317 P CA -0.220 62.502 63.100 -0.629 0.000 0.793 317 P CB 0.516 31.899 31.700 -0.529 0.000 1.074 318 G N -0.178 108.503 108.800 -0.197 0.000 2.448 318 G HA2 -0.129 3.876 3.960 0.076 0.000 0.219 318 G HA3 -0.129 3.876 3.960 0.076 0.000 0.219 318 G C 0.412 175.164 174.900 -0.247 0.000 1.127 318 G CA 0.598 45.639 45.100 -0.098 0.000 0.766 318 G HN 0.754 nan 8.290 nan 0.000 0.552 319 E N -0.501 119.505 120.200 -0.324 0.000 2.430 319 E HA 0.272 4.668 4.350 0.076 0.000 0.279 319 E C -1.993 174.341 176.600 -0.443 0.000 1.003 319 E CA -0.988 55.203 56.400 -0.347 0.000 0.801 319 E CB 0.967 30.533 29.700 -0.222 0.000 1.313 319 E HN -0.118 nan 8.360 nan 0.000 0.459 320 D N 1.947 122.071 120.400 -0.460 0.000 2.411 320 D HA 0.239 4.925 4.640 0.076 0.000 0.225 320 D C -0.461 175.617 176.300 -0.371 0.000 1.156 320 D CA 0.128 53.753 54.000 -0.626 0.000 0.874 320 D CB 1.269 41.681 40.800 -0.647 0.000 1.034 320 D HN 0.493 nan 8.370 nan 0.000 0.502 321 S N 1.244 116.729 115.700 -0.357 0.000 2.745 321 S HA 0.379 4.895 4.470 0.076 0.000 0.306 321 S C 0.340 174.936 174.600 -0.007 0.000 1.137 321 S CA -0.787 57.297 58.200 -0.192 0.000 0.900 321 S CB 0.754 63.886 63.200 -0.114 0.000 1.176 321 S HN 0.417 nan 8.310 nan 0.000 0.520 322 Y N -0.262 120.185 120.300 0.244 0.000 2.471 322 Y HA 0.322 4.918 4.550 0.076 0.000 0.286 322 Y C 1.954 177.962 175.900 0.179 0.000 1.188 322 Y CA -0.414 57.846 58.100 0.268 0.000 1.286 322 Y CB 0.045 38.630 38.460 0.209 0.000 1.072 322 Y HN 0.373 nan 8.280 nan 0.000 0.517 323 R N 0.194 120.834 120.500 0.233 0.000 2.546 323 R HA 0.091 4.477 4.340 0.076 0.000 0.320 323 R C -0.196 176.231 176.300 0.212 0.000 1.021 323 R CA -0.082 56.142 56.100 0.208 0.000 1.088 323 R CB 0.437 30.828 30.300 0.153 0.000 1.278 323 R HN 0.137 nan 8.270 nan 0.000 0.557 324 E N 1.079 121.375 120.200 0.160 0.000 2.314 324 E HA 0.233 4.629 4.350 0.076 0.000 0.262 324 E C -0.093 176.672 176.600 0.275 0.000 1.093 324 E CA -0.121 56.337 56.400 0.097 0.000 0.908 324 E CB 1.023 30.724 29.700 0.002 0.000 1.091 324 E HN 0.139 nan 8.360 nan 0.000 0.425 325 W N 0.464 121.852 121.300 0.147 0.000 3.464 325 W HA 0.565 5.269 4.660 0.074 0.000 0.292 325 W C -1.727 174.586 176.519 -0.344 0.000 1.262 325 W CA -0.808 56.502 57.345 -0.059 0.000 1.202 325 W CB 0.187 29.549 29.460 -0.164 0.000 1.334 325 W HN 0.456 nan 8.180 nan 0.000 0.561 326 I N 2.867 123.280 120.570 -0.260 0.000 2.608 326 I HA 0.459 4.675 4.170 0.076 0.000 0.295 326 I C -0.638 175.376 176.117 -0.172 0.000 1.049 326 I CA -0.469 60.511 61.300 -0.534 0.000 1.063 326 I CB 2.234 39.520 38.000 -1.189 0.000 1.248 326 I HN 0.538 nan 8.210 nan 0.000 0.424 327 Q N 5.734 125.552 119.800 0.032 0.000 2.501 327 Q HA 0.733 5.118 4.340 0.076 0.000 0.288 327 Q C -2.215 173.920 176.000 0.225 0.000 1.051 327 Q CA -0.868 55.011 55.803 0.126 0.000 0.788 327 Q CB 2.609 31.479 28.738 0.221 0.000 1.469 327 Q HN 0.440 nan 8.270 nan 0.000 0.416 328 V N 1.416 121.472 119.914 0.235 0.000 2.735 328 V HA 0.312 4.478 4.120 0.076 0.000 0.310 328 V C -1.228 174.874 176.094 0.013 0.000 1.061 328 V CA -0.639 61.754 62.300 0.154 0.000 0.913 328 V CB 1.925 33.840 31.823 0.154 0.000 1.005 328 V HN 0.898 nan 8.190 nan 0.000 0.428 329 D N 3.000 123.294 120.400 -0.177 0.000 2.313 329 D HA 0.306 4.992 4.640 0.076 0.000 0.239 329 D C 0.793 176.849 176.300 -0.406 0.000 1.142 329 D CA -0.099 53.489 54.000 -0.685 0.000 0.847 329 D CB 1.475 41.910 40.800 -0.607 0.000 1.082 329 D HN 0.422 nan 8.370 nan 0.000 0.480 330 L N 3.251 124.238 121.223 -0.393 0.000 2.465 330 L HA 0.098 4.484 4.340 0.076 0.000 0.224 330 L C 1.947 178.676 176.870 -0.236 0.000 1.145 330 L CA 0.797 55.493 54.840 -0.239 0.000 0.834 330 L CB -0.263 41.698 42.059 -0.164 0.000 0.944 330 L HN 0.820 nan 8.230 nan 0.000 0.451 331 G N 0.443 109.071 108.800 -0.287 0.000 2.268 331 G HA2 -0.274 3.732 3.960 0.076 0.000 0.240 331 G HA3 -0.274 3.732 3.960 0.076 0.000 0.240 331 G C 0.245 175.049 174.900 -0.160 0.000 1.010 331 G CA 0.442 45.415 45.100 -0.211 0.000 0.618 331 G HN 0.367 nan 8.290 nan 0.000 0.516 332 L N -3.455 117.673 121.223 -0.158 0.000 2.963 332 L HA 0.814 5.200 4.340 0.076 0.000 0.273 332 L C -0.457 176.342 176.870 -0.118 0.000 1.078 332 L CA -1.616 53.153 54.840 -0.118 0.000 0.970 332 L CB 0.828 42.830 42.059 -0.095 0.000 1.564 332 L HN -0.026 nan 8.230 nan 0.000 0.381 333 L N 1.959 123.120 121.223 -0.103 0.000 2.331 333 L HA 0.551 4.937 4.340 0.076 0.000 0.278 333 L C -0.017 176.785 176.870 -0.113 0.000 1.106 333 L CA -0.308 54.467 54.840 -0.109 0.000 0.824 333 L CB 0.586 42.571 42.059 -0.122 0.000 1.142 333 L HN 0.501 nan 8.230 nan 0.000 0.443 334 R N 2.044 122.489 120.500 -0.091 0.000 2.888 334 R HA 0.477 4.863 4.340 0.076 0.000 0.266 334 R C -1.045 175.232 176.300 -0.039 0.000 1.020 334 R CA -1.024 55.047 56.100 -0.049 0.000 0.963 334 R CB 1.790 32.091 30.300 0.002 0.000 1.197 334 R HN 0.201 nan 8.270 nan 0.000 0.481 335 F N 0.719 120.713 119.950 0.072 0.000 2.456 335 F HA 0.188 4.762 4.527 0.077 0.000 0.358 335 F C 0.440 176.302 175.800 0.104 0.000 1.095 335 F CA 0.038 58.113 58.000 0.124 0.000 1.216 335 F CB 0.862 39.984 39.000 0.203 0.000 1.125 335 F HN -0.052 nan 8.300 nan 0.000 0.549 336 V N 3.073 123.217 119.914 0.385 0.000 2.531 336 V HA 0.306 4.472 4.120 0.076 0.000 0.301 336 V C 0.294 176.457 176.094 0.114 0.000 1.034 336 V CA -0.405 62.029 62.300 0.223 0.000 0.865 336 V CB 1.656 33.642 31.823 0.272 0.000 0.995 336 V HN 0.896 nan 8.190 nan 0.000 0.424 337 T N 0.189 114.650 114.554 -0.156 0.000 2.959 337 T HA 0.699 5.095 4.350 0.076 0.000 0.254 337 T C 0.320 174.588 174.700 -0.720 0.000 1.003 337 T CA 0.519 62.452 62.100 -0.279 0.000 0.950 337 T CB 0.777 69.594 68.868 -0.085 0.000 1.090 337 T HN 1.215 nan 8.240 nan 0.000 0.503 338 A N 0.815 123.166 122.820 -0.781 0.000 2.586 338 A HA 0.701 5.067 4.320 0.076 0.000 0.291 338 A C -1.342 176.185 177.584 -0.096 0.000 1.062 338 A CA -0.499 51.228 52.037 -0.516 0.000 0.666 338 A CB 1.179 20.111 19.000 -0.112 0.000 1.281 338 A HN 1.028 nan 8.150 nan 0.000 0.421 339 V N -1.228 118.758 119.914 0.120 0.000 2.680 339 V HA 0.969 5.135 4.120 0.076 0.000 0.309 339 V C 0.177 176.497 176.094 0.377 0.000 1.052 339 V CA -0.036 62.431 62.300 0.278 0.000 0.908 339 V CB 1.501 33.397 31.823 0.122 0.000 1.001 339 V HN 1.878 nan 8.190 nan 0.000 0.431 340 G N 1.930 111.013 108.800 0.473 0.000 2.417 340 G HA2 0.657 4.663 3.960 0.076 0.000 0.320 340 G HA3 0.657 4.663 3.960 0.076 0.000 0.320 340 G C -0.210 174.767 174.900 0.128 0.000 1.204 340 G CA -0.023 45.203 45.100 0.209 0.000 0.923 340 G HN 1.333 nan 8.290 nan 0.000 0.466 341 T N -0.314 114.265 114.554 0.042 0.000 2.885 341 T HA 0.755 5.151 4.350 0.076 0.000 0.285 341 T C -0.254 174.489 174.700 0.072 0.000 1.019 341 T CA -0.718 61.439 62.100 0.094 0.000 1.010 341 T CB 2.125 71.037 68.868 0.073 0.000 1.022 341 T HN 0.746 nan 8.240 nan 0.000 0.466 342 Q N 1.611 121.485 119.800 0.124 0.000 2.668 342 Q HA 0.754 5.140 4.340 0.076 0.000 0.298 342 Q C -0.006 176.116 176.000 0.205 0.000 1.071 342 Q CA -1.504 54.374 55.803 0.124 0.000 0.789 342 Q CB 1.356 30.145 28.738 0.086 0.000 1.497 342 Q HN 0.818 nan 8.270 nan 0.000 0.460 343 G N -0.155 108.780 108.800 0.225 0.000 2.782 343 G HA2 0.733 4.739 3.960 0.076 0.000 0.201 343 G HA3 0.733 4.739 3.960 0.076 0.000 0.201 343 G C -1.274 173.807 174.900 0.300 0.000 1.374 343 G CA -0.353 44.939 45.100 0.319 0.000 1.039 343 G HN 0.819 nan 8.290 nan 0.000 0.576 344 A N -1.253 121.792 122.820 0.374 0.000 2.547 344 A HA 0.667 5.033 4.320 0.076 0.000 0.297 344 A C -1.151 176.709 177.584 0.461 0.000 1.056 344 A CA -0.541 51.723 52.037 0.378 0.000 0.688 344 A CB 1.137 20.398 19.000 0.435 0.000 1.282 344 A HN 0.534 nan 8.150 nan 0.000 0.400 345 I N 1.288 122.065 120.570 0.344 0.000 2.392 345 I HA 0.348 4.564 4.170 0.076 0.000 0.295 345 I C 0.888 177.225 176.117 0.366 0.000 0.985 345 I CA -0.458 61.045 61.300 0.337 0.000 1.221 345 I CB 2.004 40.119 38.000 0.192 0.000 1.366 345 I HN 0.615 nan 8.210 nan 0.000 0.467 346 S N 5.023 121.026 115.700 0.505 0.000 2.510 346 S HA 0.071 4.587 4.470 0.076 0.000 0.279 346 S C 1.098 175.821 174.600 0.206 0.000 1.284 346 S CA -0.222 58.253 58.200 0.458 0.000 1.059 346 S CB 0.483 64.062 63.200 0.633 0.000 0.901 346 S HN 0.619 nan 8.310 nan 0.000 0.491 347 K N 2.903 123.352 120.400 0.080 0.000 2.288 347 K HA -0.035 4.331 4.320 0.076 0.000 0.201 347 K C 0.859 177.496 176.600 0.061 0.000 1.048 347 K CA 1.111 57.421 56.287 0.039 0.000 0.956 347 K CB 0.133 32.617 32.500 -0.027 0.000 0.746 347 K HN 0.642 nan 8.250 nan 0.000 0.461 348 E N -1.316 118.944 120.200 0.100 0.000 2.307 348 E HA -0.046 4.350 4.350 0.076 0.000 0.195 348 E C 1.483 178.150 176.600 0.112 0.000 0.975 348 E CA 1.066 57.525 56.400 0.098 0.000 0.878 348 E CB 0.526 30.293 29.700 0.111 0.000 0.845 348 E HN 0.312 nan 8.360 nan 0.000 0.488 349 T N -2.912 111.733 114.554 0.152 0.000 2.958 349 T HA 0.154 4.550 4.350 0.076 0.000 0.256 349 T C 0.541 175.311 174.700 0.116 0.000 0.983 349 T CA -0.346 61.835 62.100 0.134 0.000 0.924 349 T CB 0.274 69.239 68.868 0.162 0.000 1.136 349 T HN -0.148 nan 8.240 nan 0.000 0.506 350 K N 0.612 121.094 120.400 0.138 0.000 3.209 350 K HA -0.108 4.258 4.320 0.076 0.000 0.289 350 K C -0.420 176.238 176.600 0.096 0.000 1.191 350 K CA 0.596 56.951 56.287 0.114 0.000 0.851 350 K CB -1.660 30.884 32.500 0.073 0.000 1.242 350 K HN 0.419 nan 8.250 nan 0.000 0.480 351 K N 1.851 122.317 120.400 0.109 0.000 2.298 351 K HA 0.186 4.552 4.320 0.076 0.000 0.280 351 K C 0.429 176.961 176.600 -0.113 0.000 1.032 351 K CA -0.021 56.236 56.287 -0.051 0.000 0.958 351 K CB 0.647 33.064 32.500 -0.138 0.000 0.978 351 K HN 0.073 nan 8.250 nan 0.000 0.472 352 K N 2.664 122.939 120.400 -0.208 0.000 2.201 352 K HA 0.271 4.636 4.320 0.076 0.000 0.278 352 K C -0.860 175.565 176.600 -0.291 0.000 1.027 352 K CA -0.262 55.990 56.287 -0.058 0.000 0.909 352 K CB 0.651 33.212 32.500 0.100 0.000 1.062 352 K HN 0.339 nan 8.250 nan 0.000 0.465 353 Y N 2.187 122.600 120.300 0.188 0.000 2.462 353 Y HA 0.478 5.072 4.550 0.075 0.000 0.346 353 Y C -0.682 175.368 175.900 0.250 0.000 0.976 353 Y CA -1.011 57.134 58.100 0.075 0.000 1.044 353 Y CB 1.547 39.997 38.460 -0.017 0.000 1.230 353 Y HN 0.525 nan 8.280 nan 0.000 0.455 354 Y N -1.609 118.846 120.300 0.259 0.000 2.604 354 Y HA 0.661 5.265 4.550 0.090 0.000 0.331 354 Y C -1.929 174.135 175.900 0.273 0.000 1.158 354 Y CA -1.778 56.462 58.100 0.234 0.000 1.056 354 Y CB 0.199 38.772 38.460 0.189 0.000 1.330 354 Y HN 0.305 nan 8.280 nan 0.000 0.457 355 V N 3.496 123.675 119.914 0.442 0.000 2.461 355 V HA 0.238 4.404 4.120 0.076 0.000 0.275 355 V C 0.540 176.920 176.094 0.476 0.000 1.047 355 V CA -0.400 62.164 62.300 0.440 0.000 0.955 355 V CB 1.283 33.353 31.823 0.411 0.000 0.988 355 V HN 0.929 nan 8.190 nan 0.000 0.471 356 K N 2.153 122.789 120.400 0.394 0.000 2.242 356 K HA 0.119 4.485 4.320 0.076 0.000 0.200 356 K C 0.591 177.338 176.600 0.245 0.000 1.050 356 K CA 0.887 57.367 56.287 0.321 0.000 0.981 356 K CB 0.419 33.045 32.500 0.210 0.000 0.795 356 K HN 0.847 nan 8.250 nan 0.000 0.477 357 T N -1.355 113.348 114.554 0.248 0.000 2.894 357 T HA 0.519 4.914 4.350 0.076 0.000 0.309 357 T C -1.145 173.720 174.700 0.275 0.000 1.208 357 T CA -0.998 61.187 62.100 0.141 0.000 1.016 357 T CB 1.376 70.269 68.868 0.041 0.000 1.192 357 T HN 0.181 nan 8.240 nan 0.000 0.491 358 Y N -1.160 119.285 120.300 0.241 0.000 2.638 358 Y HA 0.881 5.473 4.550 0.070 0.000 0.335 358 Y C -0.759 175.318 175.900 0.295 0.000 1.155 358 Y CA -1.571 56.675 58.100 0.243 0.000 1.046 358 Y CB 1.103 39.692 38.460 0.215 0.000 1.303 358 Y HN 0.842 nan 8.280 nan 0.000 0.460 359 R N 0.453 121.208 120.500 0.425 0.000 2.674 359 R HA 0.874 5.260 4.340 0.076 0.000 0.266 359 R C -1.750 174.799 176.300 0.414 0.000 1.016 359 R CA -0.873 55.442 56.100 0.358 0.000 1.062 359 R CB 1.985 32.396 30.300 0.186 0.000 1.142 359 R HN 0.697 nan 8.270 nan 0.000 0.517 360 V N 2.505 122.630 119.914 0.350 0.000 2.525 360 V HA 0.314 4.479 4.120 0.076 0.000 0.299 360 V C -1.195 174.944 176.094 0.074 0.000 1.034 360 V CA -0.892 61.511 62.300 0.171 0.000 0.863 360 V CB 1.901 33.769 31.823 0.075 0.000 0.999 360 V HN 0.730 nan 8.190 nan 0.000 0.423 361 D N 4.095 124.513 120.400 0.029 0.000 2.163 361 D HA 0.678 5.364 4.640 0.076 0.000 0.248 361 D C -0.189 176.272 176.300 0.268 0.000 1.035 361 D CA -0.042 54.023 54.000 0.109 0.000 0.872 361 D CB 2.160 42.966 40.800 0.010 0.000 1.183 361 D HN 0.613 nan 8.370 nan 0.000 0.445 362 I N -2.006 118.734 120.570 0.284 0.000 2.740 362 I HA 0.758 4.973 4.170 0.076 0.000 0.303 362 I C -0.457 175.737 176.117 0.128 0.000 1.044 362 I CA -0.725 60.733 61.300 0.263 0.000 1.064 362 I CB 2.291 40.367 38.000 0.126 0.000 1.249 362 I HN 0.122 nan 8.210 nan 0.000 0.433 363 S N 1.490 117.144 115.700 -0.077 0.000 2.536 363 S HA 0.360 4.876 4.470 0.076 0.000 0.271 363 S C 0.523 175.012 174.600 -0.186 0.000 1.134 363 S CA -0.024 57.908 58.200 -0.447 0.000 0.897 363 S CB 1.849 64.190 63.200 -1.431 0.000 1.094 363 S HN 0.940 nan 8.310 nan 0.000 0.473 364 S N 3.062 118.633 115.700 -0.215 0.000 2.461 364 S HA -0.028 4.488 4.470 0.076 0.000 0.228 364 S C 0.853 175.439 174.600 -0.023 0.000 1.005 364 S CA 1.273 59.417 58.200 -0.094 0.000 0.942 364 S CB -0.475 62.643 63.200 -0.137 0.000 0.776 364 S HN 0.848 nan 8.310 nan 0.000 0.514 365 N N -0.950 117.621 118.700 -0.216 0.000 2.067 365 N HA 0.308 5.094 4.740 0.076 0.000 0.227 365 N C 1.124 176.183 175.510 -0.751 0.000 1.348 365 N CA 0.466 53.367 53.050 -0.248 0.000 0.879 365 N CB 0.058 38.415 38.487 -0.216 0.000 1.109 365 N HN 0.498 nan 8.380 nan 0.000 0.501 366 G N 0.139 108.032 108.800 -1.511 0.000 2.195 366 G HA2 -0.321 3.685 3.960 0.076 0.000 0.246 366 G HA3 -0.321 3.685 3.960 0.076 0.000 0.246 366 G C 0.599 174.871 174.900 -1.046 0.000 0.984 366 G CA 0.639 44.519 45.100 -2.032 0.000 0.633 366 G HN 0.482 nan 8.290 nan 0.000 0.525 367 E N -0.357 119.346 120.200 -0.829 0.000 2.354 367 E HA 0.144 4.540 4.350 0.076 0.000 0.203 367 E C -0.417 175.922 176.600 -0.434 0.000 0.841 367 E CA 0.044 56.191 56.400 -0.420 0.000 1.046 367 E CB 0.458 30.017 29.700 -0.235 0.000 1.040 367 E HN 0.359 nan 8.360 nan 0.000 0.504 368 D N 0.706 120.784 120.400 -0.536 0.000 2.359 368 D HA 0.156 4.842 4.640 0.076 0.000 0.230 368 D C -1.127 174.857 176.300 -0.528 0.000 1.118 368 D CA -0.113 53.708 54.000 -0.299 0.000 0.844 368 D CB 0.366 41.087 40.800 -0.130 0.000 1.059 368 D HN 0.033 nan 8.370 nan 0.000 0.493 369 W N 2.129 123.386 121.300 -0.072 0.000 2.469 369 W HA 0.472 5.177 4.660 0.076 0.000 0.320 369 W C -0.019 176.471 176.519 -0.048 0.000 1.086 369 W CA -0.837 56.452 57.345 -0.093 0.000 1.211 369 W CB 0.991 30.380 29.460 -0.118 0.000 1.298 369 W HN 0.127 nan 8.180 nan 0.000 0.525 370 I N 2.367 123.033 120.570 0.160 0.000 2.406 370 I HA 0.213 4.429 4.170 0.076 0.000 0.290 370 I C 0.485 176.668 176.117 0.110 0.000 0.999 370 I CA -0.486 60.873 61.300 0.098 0.000 1.124 370 I CB 1.867 39.863 38.000 -0.008 0.000 1.289 370 I HN 0.244 nan 8.210 nan 0.000 0.441 371 T N 6.825 121.432 114.554 0.088 0.000 2.907 371 T HA 0.459 4.854 4.350 0.076 0.000 0.298 371 T C 0.016 174.734 174.700 0.029 0.000 1.017 371 T CA -0.467 61.669 62.100 0.061 0.000 1.118 371 T CB 0.202 69.101 68.868 0.051 0.000 0.948 371 T HN 0.334 nan 8.240 nan 0.000 0.531 372 L N 5.005 126.238 121.223 0.016 0.000 2.410 372 L HA 0.388 4.774 4.340 0.076 0.000 0.273 372 L C 0.553 177.413 176.870 -0.016 0.000 1.144 372 L CA 0.042 54.874 54.840 -0.014 0.000 0.863 372 L CB 0.248 42.285 42.059 -0.038 0.000 1.140 372 L HN 0.588 nan 8.230 nan 0.000 0.463 373 K N 2.845 123.234 120.400 -0.019 0.000 2.385 373 K HA 0.525 4.891 4.320 0.076 0.000 0.248 373 K C -1.059 175.525 176.600 -0.027 0.000 0.955 373 K CA -0.784 55.485 56.287 -0.029 0.000 0.816 373 K CB 2.670 35.167 32.500 -0.005 0.000 1.250 373 K HN 0.425 nan 8.250 nan 0.000 0.434 374 E N 0.722 120.897 120.200 -0.042 0.000 2.199 374 E HA 0.405 4.801 4.350 0.076 0.000 0.265 374 E C 0.109 176.700 176.600 -0.015 0.000 0.882 374 E CA -0.022 56.365 56.400 -0.023 0.000 0.759 374 E CB 1.331 31.009 29.700 -0.036 0.000 1.148 374 E HN 0.731 nan 8.360 nan 0.000 0.412 375 G N 4.455 113.257 108.800 0.003 0.000 2.565 375 G HA2 -0.366 3.639 3.960 0.076 0.000 0.295 375 G HA3 -0.366 3.639 3.960 0.076 0.000 0.295 375 G C 0.510 175.417 174.900 0.012 0.000 1.165 375 G CA 0.420 45.525 45.100 0.009 0.000 0.977 375 G HN 0.585 nan 8.290 nan 0.000 0.546 376 N N 1.162 119.867 118.700 0.009 0.000 2.282 376 N HA 0.206 4.992 4.740 0.076 0.000 0.240 376 N C -0.226 175.287 175.510 0.006 0.000 1.182 376 N CA 0.333 53.392 53.050 0.015 0.000 0.874 376 N CB 0.146 38.647 38.487 0.023 0.000 1.126 376 N HN 0.532 nan 8.380 nan 0.000 0.516 377 K N 0.402 120.797 120.400 -0.009 0.000 2.345 377 K HA 0.512 4.878 4.320 0.076 0.000 0.255 377 K C -0.866 175.711 176.600 -0.039 0.000 0.934 377 K CA -0.681 55.593 56.287 -0.022 0.000 0.801 377 K CB 1.968 34.450 32.500 -0.031 0.000 1.137 377 K HN 0.070 nan 8.250 nan 0.000 0.424 378 A N 4.963 127.762 122.820 -0.034 0.000 2.566 378 A HA 0.077 4.442 4.320 0.076 0.000 0.245 378 A C 0.301 177.821 177.584 -0.106 0.000 1.056 378 A CA 0.155 52.165 52.037 -0.046 0.000 0.757 378 A CB -0.438 18.550 19.000 -0.019 0.000 0.979 378 A HN 0.727 nan 8.150 nan 0.000 0.508 379 I N 2.970 123.434 120.570 -0.176 0.000 2.598 379 I HA 0.029 4.245 4.170 0.076 0.000 0.284 379 I C 0.042 175.934 176.117 -0.374 0.000 1.140 379 I CA 0.511 61.582 61.300 -0.381 0.000 1.420 379 I CB 0.369 37.946 38.000 -0.705 0.000 1.387 379 I HN 0.456 nan 8.210 nan 0.000 0.553 380 I N 7.297 127.675 120.570 -0.321 0.000 2.291 380 I HA 0.218 4.434 4.170 0.076 0.000 0.290 380 I C -0.288 175.640 176.117 -0.315 0.000 1.050 380 I CA -0.337 60.831 61.300 -0.220 0.000 1.245 380 I CB 0.126 38.049 38.000 -0.127 0.000 1.405 380 I HN 0.337 nan 8.210 nan 0.000 0.478 381 F N 4.415 124.188 119.950 -0.296 0.000 2.443 381 F HA 0.191 4.762 4.527 0.072 0.000 0.353 381 F C 0.962 176.505 175.800 -0.430 0.000 1.101 381 F CA -0.299 57.456 58.000 -0.408 0.000 1.226 381 F CB 0.558 39.122 39.000 -0.726 0.000 1.140 381 F HN 0.382 nan 8.300 nan 0.000 0.557 382 Q N 2.587 122.371 119.800 -0.026 0.000 2.294 382 Q HA 0.324 4.710 4.340 0.076 0.000 0.257 382 Q C 0.464 176.516 176.000 0.086 0.000 0.955 382 Q CA -0.104 55.708 55.803 0.015 0.000 0.936 382 Q CB 1.498 30.263 28.738 0.044 0.000 1.188 382 Q HN 0.947 nan 8.270 nan 0.000 0.420 383 G N 2.900 111.790 108.800 0.150 0.000 3.392 383 G HA2 0.190 4.196 3.960 0.076 0.000 0.188 383 G HA3 0.190 4.196 3.960 0.076 0.000 0.188 383 G C 0.142 175.179 174.900 0.228 0.000 1.485 383 G CA -0.371 44.916 45.100 0.313 0.000 0.943 383 G HN 0.476 nan 8.290 nan 0.000 0.627 384 N N 0.309 119.167 118.700 0.262 0.000 2.483 384 N HA 0.296 5.082 4.740 0.076 0.000 0.269 384 N C 0.493 176.038 175.510 0.060 0.000 1.209 384 N CA 0.658 53.783 53.050 0.125 0.000 0.969 384 N CB 1.458 40.008 38.487 0.105 0.000 1.173 384 N HN 0.525 nan 8.380 nan 0.000 0.475 385 T N -3.482 110.936 114.554 -0.227 0.000 3.058 385 T HA 0.167 4.563 4.350 0.076 0.000 0.278 385 T C -0.104 174.166 174.700 -0.718 0.000 0.974 385 T CA -0.474 61.477 62.100 -0.250 0.000 0.893 385 T CB -0.275 68.557 68.868 -0.060 0.000 1.138 385 T HN 0.697 nan 8.240 nan 0.000 0.529 386 N N -0.447 117.580 118.700 -1.121 0.000 3.127 386 N HA 0.346 5.132 4.740 0.076 0.000 0.239 386 N C -3.147 172.016 175.510 -0.578 0.000 1.407 386 N CA -1.682 50.822 53.050 -0.910 0.000 0.891 386 N CB 0.740 39.041 38.487 -0.309 0.000 1.447 386 N HN -0.205 nan 8.380 nan 0.000 0.507 387 P HA 0.038 nan 4.420 nan 0.000 0.245 387 P C 0.354 177.706 177.300 0.086 0.000 1.212 387 P CA 0.842 64.022 63.100 0.134 0.000 0.774 387 P CB 0.478 32.325 31.700 0.245 0.000 0.999 388 T N -1.733 112.827 114.554 0.011 0.000 3.114 388 T HA 0.097 4.493 4.350 0.076 0.000 0.240 388 T C 0.264 174.969 174.700 0.008 0.000 0.983 388 T CA 0.195 62.309 62.100 0.024 0.000 1.151 388 T CB -0.221 68.657 68.868 0.016 0.000 0.974 388 T HN -0.096 nan 8.240 nan 0.000 0.442 389 D N 2.095 122.481 120.400 -0.023 0.000 2.302 389 D HA 0.325 5.011 4.640 0.076 0.000 0.248 389 D C -0.329 175.945 176.300 -0.044 0.000 1.094 389 D CA -0.122 53.863 54.000 -0.026 0.000 0.897 389 D CB 1.631 42.413 40.800 -0.030 0.000 1.200 389 D HN 0.098 nan 8.370 nan 0.000 0.429 390 V N 2.258 122.124 119.914 -0.079 0.000 2.508 390 V HA 0.148 4.314 4.120 0.076 0.000 0.281 390 V C 0.428 176.346 176.094 -0.293 0.000 1.041 390 V CA -0.337 61.839 62.300 -0.207 0.000 1.016 390 V CB 1.179 32.819 31.823 -0.307 0.000 0.984 390 V HN 0.215 nan 8.190 nan 0.000 0.478 391 V N 5.841 125.602 119.914 -0.256 0.000 2.487 391 V HA 0.472 4.638 4.120 0.076 0.000 0.298 391 V C -0.436 175.548 176.094 -0.183 0.000 1.028 391 V CA -0.588 61.629 62.300 -0.140 0.000 0.860 391 V CB 1.574 33.422 31.823 0.042 0.000 0.991 391 V HN 0.645 nan 8.190 nan 0.000 0.427 392 F N 2.351 122.363 119.950 0.102 0.000 2.420 392 F HA 0.597 5.126 4.527 0.003 0.000 0.352 392 F C 1.106 176.999 175.800 0.154 0.000 1.108 392 F CA -0.204 57.847 58.000 0.085 0.000 1.162 392 F CB 1.239 40.217 39.000 -0.036 0.000 1.118 392 F HN 0.552 nan 8.300 nan 0.000 0.510 393 G N 3.389 112.395 108.800 0.342 0.000 2.504 393 G HA2 0.503 4.509 3.960 0.076 0.000 0.326 393 G HA3 0.503 4.509 3.960 0.076 0.000 0.326 393 G C -1.094 173.974 174.900 0.279 0.000 1.073 393 G CA -0.460 44.838 45.100 0.329 0.000 1.030 393 G HN 0.469 nan 8.290 nan 0.000 0.448 394 V N 4.120 124.268 119.914 0.388 0.000 2.383 394 V HA 0.337 4.503 4.120 0.076 0.000 0.275 394 V C -0.054 176.387 176.094 0.578 0.000 1.036 394 V CA -1.008 61.467 62.300 0.292 0.000 0.889 394 V CB 0.549 32.474 31.823 0.171 0.000 0.985 394 V HN 0.482 nan 8.190 nan 0.000 0.459 395 F N 6.639 126.766 119.950 0.295 0.000 2.545 395 F HA 0.254 4.829 4.527 0.079 0.000 0.348 395 F C -0.509 175.424 175.800 0.221 0.000 1.163 395 F CA -2.394 55.798 58.000 0.320 0.000 1.331 395 F CB -0.283 38.869 39.000 0.254 0.000 1.138 395 F HN 0.378 nan 8.300 nan 0.000 0.602 396 P HA -0.064 nan 4.420 nan 0.000 0.230 396 P C -0.323 177.093 177.300 0.193 0.000 1.158 396 P CA 1.188 64.418 63.100 0.217 0.000 0.769 396 P CB 0.582 32.367 31.700 0.141 0.000 0.807 397 K N -0.695 119.856 120.400 0.252 0.000 2.556 397 K HA 0.455 4.821 4.320 0.076 0.000 0.274 397 K C -3.037 173.728 176.600 0.276 0.000 0.966 397 K CA -2.317 54.095 56.287 0.207 0.000 0.865 397 K CB 2.096 34.697 32.500 0.167 0.000 1.444 397 K HN -0.283 nan 8.250 nan 0.000 0.433 398 P HA 0.224 nan 4.420 nan 0.000 0.276 398 P C -1.163 176.414 177.300 0.461 0.000 1.235 398 P CA -0.145 63.113 63.100 0.264 0.000 0.772 398 P CB 0.471 32.170 31.700 -0.003 0.000 0.871 399 L N 3.499 125.077 121.223 0.592 0.000 2.381 399 L HA 0.510 4.896 4.340 0.076 0.000 0.268 399 L C 0.190 177.268 176.870 0.348 0.000 0.997 399 L CA -0.965 54.155 54.840 0.467 0.000 0.818 399 L CB 1.807 44.070 42.059 0.340 0.000 1.310 399 L HN 0.217 nan 8.230 nan 0.000 0.416 400 I N 1.799 122.406 120.570 0.063 0.000 2.396 400 I HA 0.342 4.558 4.170 0.076 0.000 0.289 400 I C 0.335 176.426 176.117 -0.043 0.000 1.056 400 I CA 0.479 61.673 61.300 -0.177 0.000 1.365 400 I CB 1.233 39.034 38.000 -0.332 0.000 1.407 400 I HN 0.596 nan 8.210 nan 0.000 0.509 401 T N 4.891 119.433 114.554 -0.019 0.000 2.762 401 T HA 0.357 4.753 4.350 0.076 0.000 0.301 401 T C 0.293 174.985 174.700 -0.013 0.000 1.299 401 T CA -0.545 61.560 62.100 0.008 0.000 1.005 401 T CB 1.986 70.907 68.868 0.089 0.000 1.377 401 T HN 0.695 nan 8.240 nan 0.000 0.504 402 R N -0.234 120.268 120.500 0.004 0.000 2.310 402 R HA 0.372 4.758 4.340 0.076 0.000 0.199 402 R C -0.645 175.528 176.300 -0.211 0.000 0.891 402 R CA 0.140 56.180 56.100 -0.100 0.000 1.060 402 R CB 0.469 30.717 30.300 -0.087 0.000 1.188 402 R HN 0.473 nan 8.270 nan 0.000 0.607 403 F N 0.934 120.860 119.950 -0.039 0.000 2.467 403 F HA 0.409 4.982 4.527 0.076 0.000 0.336 403 F C -0.491 175.420 175.800 0.185 0.000 1.123 403 F CA -0.864 57.166 58.000 0.049 0.000 0.964 403 F CB 2.191 41.143 39.000 -0.079 0.000 1.136 403 F HN -0.352 nan 8.300 nan 0.000 0.447 404 V N 4.256 124.381 119.914 0.352 0.000 2.409 404 V HA 0.526 4.692 4.120 0.076 0.000 0.291 404 V C -0.398 175.814 176.094 0.198 0.000 1.020 404 V CA -0.896 61.579 62.300 0.291 0.000 0.848 404 V CB 1.681 33.641 31.823 0.228 0.000 0.990 404 V HN 0.707 nan 8.190 nan 0.000 0.430 405 R N 4.920 125.481 120.500 0.102 0.000 2.437 405 R HA 0.655 5.041 4.340 0.076 0.000 0.310 405 R C -1.291 174.918 176.300 -0.151 0.000 0.955 405 R CA -0.647 55.367 56.100 -0.143 0.000 0.851 405 R CB 1.351 31.310 30.300 -0.569 0.000 1.161 405 R HN 0.710 nan 8.270 nan 0.000 0.446 406 I N 5.038 125.480 120.570 -0.214 0.000 2.315 406 I HA 0.232 4.448 4.170 0.076 0.000 0.291 406 I C -0.120 175.984 176.117 -0.022 0.000 1.006 406 I CA -0.462 60.718 61.300 -0.199 0.000 1.265 406 I CB 1.496 39.196 38.000 -0.500 0.000 1.387 406 I HN 0.421 nan 8.210 nan 0.000 0.475 407 K N 7.776 128.244 120.400 0.114 0.000 2.464 407 K HA 0.399 4.765 4.320 0.076 0.000 0.252 407 K C -2.613 174.173 176.600 0.310 0.000 1.000 407 K CA -1.803 54.605 56.287 0.200 0.000 0.951 407 K CB 1.112 33.697 32.500 0.142 0.000 1.183 407 K HN 0.188 nan 8.250 nan 0.000 0.445 408 P HA -0.044 nan 4.420 nan 0.000 0.268 408 P C -0.175 177.428 177.300 0.504 0.000 1.204 408 P CA 0.184 63.546 63.100 0.437 0.000 0.768 408 P CB 1.240 33.167 31.700 0.378 0.000 0.842 409 A N 2.252 125.351 122.820 0.465 0.000 2.074 409 A HA 0.333 4.699 4.320 0.076 0.000 0.200 409 A C 0.523 178.208 177.584 0.169 0.000 1.335 409 A CA 0.744 52.964 52.037 0.305 0.000 0.922 409 A CB -0.048 19.021 19.000 0.114 0.000 0.972 409 A HN 0.558 nan 8.150 nan 0.000 0.475 410 S N -1.459 114.346 115.700 0.175 0.000 2.556 410 S HA 0.703 5.218 4.470 0.076 0.000 0.271 410 S C -1.095 173.578 174.600 0.122 0.000 1.135 410 S CA -0.500 57.578 58.200 -0.204 0.000 0.858 410 S CB 0.797 63.878 63.200 -0.199 0.000 1.114 410 S HN 1.085 nan 8.310 nan 0.000 0.468 411 W N 0.362 121.692 121.300 0.050 0.000 3.074 411 W HA 0.815 5.519 4.660 0.073 0.000 0.332 411 W C 0.483 176.913 176.519 -0.148 0.000 1.253 411 W CA -0.783 56.542 57.345 -0.033 0.000 1.180 411 W CB 0.706 30.151 29.460 -0.026 0.000 1.445 411 W HN 0.615 nan 8.180 nan 0.000 0.573 412 E N 0.175 120.284 120.200 -0.152 0.000 2.045 412 E HA 0.039 4.435 4.350 0.076 0.000 0.190 412 E C 1.407 177.934 176.600 -0.123 0.000 0.968 412 E CA 2.654 58.856 56.400 -0.330 0.000 0.813 412 E CB -0.085 29.061 29.700 -0.922 0.000 0.780 412 E HN 0.535 nan 8.360 nan 0.000 0.455 413 T N -1.471 113.044 114.554 -0.065 0.000 2.964 413 T HA 0.517 4.913 4.350 0.076 0.000 0.249 413 T C 0.226 175.029 174.700 0.171 0.000 1.000 413 T CA 0.243 62.327 62.100 -0.026 0.000 0.992 413 T CB 1.274 69.946 68.868 -0.328 0.000 1.087 413 T HN 0.259 nan 8.240 nan 0.000 0.489 414 G N 0.568 109.511 108.800 0.237 0.000 2.489 414 G HA2 0.500 4.505 3.960 0.076 0.000 0.291 414 G HA3 0.500 4.505 3.960 0.076 0.000 0.291 414 G C -1.665 173.088 174.900 -0.246 0.000 1.487 414 G CA -1.092 43.954 45.100 -0.091 0.000 0.795 414 G HN 0.238 nan 8.290 nan 0.000 0.513 415 I N 1.608 121.770 120.570 -0.680 0.000 2.581 415 I HA 0.353 4.569 4.170 0.076 0.000 0.285 415 I C 0.512 176.341 176.117 -0.481 0.000 1.129 415 I CA 0.505 61.484 61.300 -0.535 0.000 1.397 415 I CB 1.017 38.569 38.000 -0.747 0.000 1.399 415 I HN 0.273 nan 8.210 nan 0.000 0.537 416 S N 8.005 123.605 115.700 -0.166 0.000 2.575 416 S HA 0.737 5.253 4.470 0.076 0.000 0.278 416 S C -0.702 174.011 174.600 0.189 0.000 1.139 416 S CA -0.722 57.444 58.200 -0.057 0.000 0.954 416 S CB 1.074 64.297 63.200 0.039 0.000 1.054 416 S HN 0.502 nan 8.310 nan 0.000 0.483 417 M N 3.582 123.365 119.600 0.304 0.000 2.446 417 M HA 0.551 5.076 4.480 0.076 0.000 0.294 417 M C -0.848 175.696 176.300 0.407 0.000 1.158 417 M CA -0.646 54.887 55.300 0.389 0.000 0.899 417 M CB 2.711 35.582 32.600 0.451 0.000 1.687 417 M HN 0.468 nan 8.290 nan 0.000 0.455 418 R N 1.700 122.395 120.500 0.325 0.000 2.740 418 R HA 0.864 5.250 4.340 0.076 0.000 0.282 418 R C -1.391 175.086 176.300 0.295 0.000 0.969 418 R CA -0.550 55.705 56.100 0.258 0.000 0.918 418 R CB 2.184 32.587 30.300 0.172 0.000 1.175 418 R HN 0.649 nan 8.270 nan 0.000 0.464 419 F N -1.165 118.804 119.950 0.033 0.000 2.685 419 F HA 0.714 5.284 4.527 0.071 0.000 0.315 419 F C -1.145 174.633 175.800 -0.036 0.000 1.126 419 F CA -1.202 56.793 58.000 -0.008 0.000 0.950 419 F CB 1.754 40.727 39.000 -0.044 0.000 1.360 419 F HN 0.325 nan 8.300 nan 0.000 0.469 420 E N 0.695 120.925 120.200 0.051 0.000 2.343 420 E HA 0.727 5.123 4.350 0.076 0.000 0.270 420 E C -2.099 174.432 176.600 -0.116 0.000 0.895 420 E CA -0.876 55.407 56.400 -0.196 0.000 0.767 420 E CB 2.423 31.971 29.700 -0.253 0.000 1.248 420 E HN 0.687 nan 8.360 nan 0.000 0.440 421 V N 3.908 123.651 119.914 -0.284 0.000 2.495 421 V HA 0.480 4.646 4.120 0.076 0.000 0.298 421 V C -1.026 174.823 176.094 -0.408 0.000 1.031 421 V CA -0.624 61.585 62.300 -0.152 0.000 0.871 421 V CB 0.935 32.782 31.823 0.041 0.000 0.988 421 V HN 0.608 nan 8.190 nan 0.000 0.432 422 Y N 2.410 122.717 120.300 0.011 0.000 2.429 422 Y HA 0.885 5.490 4.550 0.091 0.000 0.342 422 Y C 0.743 176.607 175.900 -0.060 0.000 1.004 422 Y CA 0.050 58.135 58.100 -0.025 0.000 1.075 422 Y CB 2.399 40.843 38.460 -0.028 0.000 1.214 422 Y HN 0.850 nan 8.280 nan 0.000 0.455 423 G N -0.238 108.624 108.800 0.103 0.000 2.512 423 G HA2 0.515 4.521 3.960 0.076 0.000 0.186 423 G HA3 0.515 4.521 3.960 0.076 0.000 0.186 423 G C -1.261 173.666 174.900 0.045 0.000 1.189 423 G CA -0.100 45.046 45.100 0.077 0.000 0.994 423 G HN 1.189 nan 8.290 nan 0.000 0.506 424 c N -1.941 116.710 118.600 0.085 0.000 3.249 424 c HA 0.771 5.387 4.570 0.076 0.000 0.350 424 c C -0.562 173.601 174.090 0.120 0.000 1.431 424 c CA -1.270 55.091 56.329 0.054 0.000 1.209 424 c CB 0.775 43.263 42.510 -0.037 0.000 1.546 424 c HN 0.940 nan 8.230 nan 0.000 0.450 425 K N 1.055 121.503 120.400 0.078 0.000 2.319 425 K HA 0.282 4.648 4.320 0.076 0.000 0.265 425 K C 1.592 178.293 176.600 0.168 0.000 1.000 425 K CA 0.387 56.712 56.287 0.063 0.000 0.943 425 K CB 0.847 33.347 32.500 0.000 0.000 0.950 425 K HN 0.761 nan 8.250 nan 0.000 0.485 426 I N -1.300 119.298 120.570 0.048 0.000 2.315 426 I HA -0.228 3.988 4.170 0.076 0.000 0.251 426 I C 0.846 177.055 176.117 0.153 0.000 1.125 426 I CA 1.202 62.505 61.300 0.004 0.000 1.392 426 I CB -0.474 37.400 38.000 -0.209 0.000 1.065 426 I HN 0.568 nan 8.210 nan 0.000 0.424 427 T N -2.741 111.784 114.554 -0.049 0.000 2.916 427 T HA 0.421 4.817 4.350 0.076 0.000 0.305 427 T C -0.544 173.971 174.700 -0.310 0.000 1.119 427 T CA -0.687 61.195 62.100 -0.363 0.000 1.008 427 T CB 2.291 70.643 68.868 -0.861 0.000 1.129 427 T HN 0.067 nan 8.240 nan 0.000 0.480 428 D N 0.585 120.801 120.400 -0.307 0.000 2.501 428 D HA 0.283 4.969 4.640 0.076 0.000 0.224 428 D C -0.665 175.627 176.300 -0.014 0.000 1.202 428 D CA -0.143 53.804 54.000 -0.088 0.000 0.829 428 D CB 0.124 40.946 40.800 0.037 0.000 1.023 428 D HN 0.649 nan 8.370 nan 0.000 0.499 429 Y N -2.096 118.236 120.300 0.052 0.000 2.562 429 Y HA 0.787 5.383 4.550 0.076 0.000 0.343 429 Y C -2.590 173.320 175.900 0.016 0.000 1.025 429 Y CA -3.112 55.007 58.100 0.032 0.000 1.082 429 Y CB -0.072 38.407 38.460 0.031 0.000 1.264 429 Y HN -0.277 nan 8.280 nan 0.000 0.478 430 P HA 0.007 nan 4.420 nan 0.000 0.271 430 P C -0.456 176.926 177.300 0.137 0.000 1.233 430 P CA -0.062 63.109 63.100 0.119 0.000 0.789 430 P CB 0.410 32.162 31.700 0.086 0.000 0.951 431 c N 1.477 120.121 118.600 0.073 0.000 4.209 431 c HA -0.080 4.536 4.570 0.076 0.000 0.305 431 c C 0.596 174.729 174.090 0.071 0.000 1.339 431 c CA 1.068 57.432 56.329 0.058 0.000 2.062 431 c CB -2.949 39.591 42.510 0.050 0.000 1.307 431 c HN 0.697 nan 8.230 nan 0.000 0.706 432 S N -0.458 115.268 115.700 0.044 0.000 2.941 432 S HA 0.497 5.013 4.470 0.076 0.000 0.248 432 S C 0.309 174.892 174.600 -0.029 0.000 0.962 432 S CA 0.341 58.552 58.200 0.019 0.000 1.092 432 S CB 0.209 63.415 63.200 0.010 0.000 1.113 432 S HN 1.618 nan 8.310 nan 0.000 0.512 433 G N 1.552 110.340 108.800 -0.020 0.000 2.539 433 G HA2 0.522 4.528 3.960 0.076 0.000 0.258 433 G HA3 0.522 4.528 3.960 0.076 0.000 0.258 433 G C 0.011 174.896 174.900 -0.024 0.000 1.202 433 G CA -0.854 44.229 45.100 -0.028 0.000 0.851 433 G HN 0.485 nan 8.290 nan 0.000 0.556 434 M N 1.019 120.601 119.600 -0.030 0.000 2.238 434 M HA 0.087 4.612 4.480 0.076 0.000 0.350 434 M C 1.035 177.324 176.300 -0.018 0.000 1.321 434 M CA 0.167 55.451 55.300 -0.026 0.000 1.097 434 M CB 0.910 33.490 32.600 -0.033 0.000 1.713 434 M HN 0.353 nan 8.290 nan 0.000 0.455 435 L N 2.203 123.419 121.223 -0.011 0.000 2.567 435 L HA 0.190 4.576 4.340 0.076 0.000 0.225 435 L C 1.216 178.080 176.870 -0.011 0.000 1.119 435 L CA 0.399 55.235 54.840 -0.008 0.000 0.871 435 L CB 0.102 42.162 42.059 0.002 0.000 1.036 435 L HN 1.126 nan 8.230 nan 0.000 0.459 436 G N -1.914 106.878 108.800 -0.012 0.000 2.276 436 G HA2 -0.185 3.821 3.960 0.076 0.000 0.177 436 G HA3 -0.185 3.821 3.960 0.076 0.000 0.177 436 G C 0.777 175.669 174.900 -0.014 0.000 1.017 436 G CA -0.296 44.795 45.100 -0.014 0.000 0.750 436 G HN -0.089 nan 8.290 nan 0.000 0.506 437 M N 0.662 120.254 119.600 -0.013 0.000 2.200 437 M HA 0.051 4.576 4.480 0.076 0.000 0.265 437 M C 2.775 179.062 176.300 -0.022 0.000 1.066 437 M CA 2.181 57.472 55.300 -0.016 0.000 1.127 437 M CB -0.959 31.633 32.600 -0.015 0.000 1.379 437 M HN 0.701 nan 8.290 nan 0.000 0.420 438 V N -1.082 118.818 119.914 -0.024 0.000 2.446 438 V HA -0.082 4.083 4.120 0.076 0.000 0.244 438 V C 2.336 178.415 176.094 -0.024 0.000 1.039 438 V CA 2.017 64.300 62.300 -0.027 0.000 1.045 438 V CB -0.811 30.993 31.823 -0.032 0.000 0.681 438 V HN 0.512 nan 8.190 nan 0.000 0.459 439 S N 0.437 116.124 115.700 -0.022 0.000 2.428 439 S HA 0.225 4.741 4.470 0.076 0.000 0.230 439 S C 1.946 176.535 174.600 -0.017 0.000 1.014 439 S CA 1.383 59.572 58.200 -0.020 0.000 0.957 439 S CB -0.128 63.060 63.200 -0.019 0.000 0.784 439 S HN 2.034 nan 8.310 nan 0.000 0.499 440 G N 0.503 109.293 108.800 -0.017 0.000 2.176 440 G HA2 -0.235 3.771 3.960 0.076 0.000 0.232 440 G HA3 -0.235 3.771 3.960 0.076 0.000 0.232 440 G C 0.495 175.388 174.900 -0.012 0.000 0.986 440 G CA 0.306 45.397 45.100 -0.015 0.000 0.643 440 G HN 0.556 nan 8.290 nan 0.000 0.522 441 L N 0.925 122.141 121.223 -0.012 0.000 2.043 441 L HA 0.234 4.620 4.340 0.076 0.000 0.212 441 L C 1.619 178.483 176.870 -0.011 0.000 1.075 441 L CA 1.646 56.479 54.840 -0.012 0.000 0.752 441 L CB -0.178 41.873 42.059 -0.014 0.000 0.891 441 L HN 0.443 nan 8.230 nan 0.000 0.432 442 I N 0.665 121.229 120.570 -0.010 0.000 2.406 442 I HA 0.030 4.246 4.170 0.076 0.000 0.293 442 I C 0.805 176.922 176.117 -0.000 0.000 1.101 442 I CA -0.182 61.114 61.300 -0.006 0.000 1.334 442 I CB -0.011 37.987 38.000 -0.004 0.000 1.421 442 I HN 0.250 nan 8.210 nan 0.000 0.513 443 S N 3.322 119.025 115.700 0.005 0.000 2.614 443 S HA 0.127 4.643 4.470 0.076 0.000 0.265 443 S C 0.900 175.515 174.600 0.025 0.000 1.303 443 S CA -0.748 57.459 58.200 0.011 0.000 1.000 443 S CB 1.300 64.509 63.200 0.014 0.000 0.935 443 S HN 0.549 nan 8.310 nan 0.000 0.551 444 D N 1.674 122.087 120.400 0.021 0.000 2.157 444 D HA -0.164 4.521 4.640 0.076 0.000 0.191 444 D C 2.206 178.566 176.300 0.101 0.000 1.004 444 D CA 2.201 56.221 54.000 0.033 0.000 0.854 444 D CB -0.796 40.010 40.800 0.010 0.000 0.936 444 D HN 0.764 nan 8.370 nan 0.000 0.446 445 S N -0.395 115.362 115.700 0.095 0.000 2.507 445 S HA -0.135 4.381 4.470 0.076 0.000 0.235 445 S C 1.621 176.300 174.600 0.132 0.000 0.988 445 S CA 0.668 58.943 58.200 0.124 0.000 0.944 445 S CB -0.226 63.028 63.200 0.090 0.000 0.762 445 S HN 0.314 nan 8.310 nan 0.000 0.526 446 Q N 0.100 119.963 119.800 0.106 0.000 2.392 446 Q HA 0.376 4.762 4.340 0.076 0.000 0.203 446 Q C -0.387 175.693 176.000 0.134 0.000 0.917 446 Q CA 0.215 56.075 55.803 0.096 0.000 0.939 446 Q CB 0.165 28.927 28.738 0.040 0.000 1.063 446 Q HN 0.628 nan 8.270 nan 0.000 0.516 447 I N 1.396 122.072 120.570 0.176 0.000 2.355 447 I HA 0.234 4.450 4.170 0.076 0.000 0.288 447 I C -0.006 176.345 176.117 0.389 0.000 0.999 447 I CA -0.479 60.955 61.300 0.224 0.000 1.163 447 I CB 1.556 39.651 38.000 0.159 0.000 1.316 447 I HN -0.076 nan 8.210 nan 0.000 0.454 448 T N 2.503 117.213 114.554 0.259 0.000 2.887 448 T HA 0.956 5.351 4.350 0.076 0.000 0.292 448 T C -0.678 173.912 174.700 -0.182 0.000 1.087 448 T CA -0.983 61.137 62.100 0.033 0.000 1.009 448 T CB 2.371 71.296 68.868 0.095 0.000 1.203 448 T HN 0.706 nan 8.240 nan 0.000 0.518 449 A N 0.410 122.824 122.820 -0.677 0.000 2.604 449 A HA 0.694 5.060 4.320 0.076 0.000 0.295 449 A C 1.029 177.706 177.584 -1.511 0.000 1.067 449 A CA -0.178 51.249 52.037 -1.017 0.000 0.683 449 A CB 0.955 19.485 19.000 -0.784 0.000 1.281 449 A HN 1.475 nan 8.150 nan 0.000 0.407 450 S N 0.641 115.065 115.700 -2.126 0.000 2.387 450 S HA -0.267 4.249 4.470 0.076 0.000 0.230 450 S C 0.919 175.113 174.600 -0.675 0.000 1.035 450 S CA 1.961 59.205 58.200 -1.593 0.000 1.014 450 S CB -0.758 61.633 63.200 -1.348 0.000 0.836 450 S HN 1.063 nan 8.310 nan 0.000 0.466 451 N N 0.850 119.278 118.700 -0.454 0.000 2.214 451 N HA 0.081 4.867 4.740 0.076 0.000 0.214 451 N C 1.608 176.997 175.510 -0.201 0.000 1.132 451 N CA 0.057 52.973 53.050 -0.225 0.000 0.856 451 N CB -0.095 38.330 38.487 -0.103 0.000 1.020 451 N HN 0.731 nan 8.380 nan 0.000 0.509 452 Q N 0.688 120.216 119.800 -0.454 0.000 2.167 452 Q HA 0.020 4.406 4.340 0.076 0.000 0.202 452 Q C 1.010 176.882 176.000 -0.214 0.000 0.970 452 Q CA 0.828 56.319 55.803 -0.520 0.000 0.855 452 Q CB -0.254 27.618 28.738 -1.443 0.000 0.911 452 Q HN 0.254 nan 8.270 nan 0.000 0.438 453 G N 0.924 109.602 108.800 -0.203 0.000 2.614 453 G HA2 0.073 4.079 3.960 0.076 0.000 0.239 453 G HA3 0.073 4.079 3.960 0.076 0.000 0.239 453 G C -0.648 174.228 174.900 -0.040 0.000 1.240 453 G CA 0.165 45.207 45.100 -0.096 0.000 0.842 453 G HN 0.476 nan 8.290 nan 0.000 0.584 454 D N -1.607 118.787 120.400 -0.011 0.000 2.737 454 D HA -0.184 4.502 4.640 0.076 0.000 0.233 454 D C 0.795 177.109 176.300 0.024 0.000 1.155 454 D CA 1.820 55.823 54.000 0.006 0.000 0.667 454 D CB -0.627 40.171 40.800 -0.004 0.000 1.060 454 D HN 0.904 nan 8.370 nan 0.000 0.427 455 R N -2.048 118.483 120.500 0.051 0.000 2.844 455 R HA 0.528 4.914 4.340 0.076 0.000 0.264 455 R C -0.873 175.497 176.300 0.118 0.000 1.077 455 R CA -1.121 55.027 56.100 0.080 0.000 0.953 455 R CB 0.473 30.831 30.300 0.096 0.000 1.272 455 R HN -0.075 nan 8.270 nan 0.000 0.447 456 N N 1.341 120.110 118.700 0.114 0.000 2.555 456 N HA 0.045 4.831 4.740 0.076 0.000 0.244 456 N C -1.206 174.409 175.510 0.175 0.000 1.114 456 N CA -0.572 52.548 53.050 0.117 0.000 0.963 456 N CB 0.319 38.842 38.487 0.059 0.000 1.276 456 N HN 0.566 nan 8.380 nan 0.000 0.510 457 W N 5.835 127.145 121.300 0.016 0.000 2.469 457 W HA 0.182 4.888 4.660 0.076 0.000 0.321 457 W C -1.025 175.508 176.519 0.024 0.000 1.415 457 W CA -0.375 56.984 57.345 0.023 0.000 1.308 457 W CB 0.428 29.898 29.460 0.016 0.000 1.368 457 W HN 0.391 nan 8.180 nan 0.000 0.546 458 M N 10.254 129.471 119.600 -0.638 0.000 2.182 458 M HA 0.137 4.663 4.480 0.076 0.000 0.285 458 M C -1.532 174.227 176.300 -0.902 0.000 0.956 458 M CA -1.646 53.297 55.300 -0.595 0.000 0.878 458 M CB 1.427 33.857 32.600 -0.283 0.000 1.373 458 M HN 0.145 nan 8.290 nan 0.000 0.393 459 P HA -0.113 nan 4.420 nan 0.000 0.226 459 P C 0.272 177.372 177.300 -0.333 0.000 1.153 459 P CA 1.226 63.898 63.100 -0.713 0.000 0.777 459 P CB 0.131 31.632 31.700 -0.333 0.000 0.794 460 E N 0.260 120.299 120.200 -0.269 0.000 2.268 460 E HA -0.135 4.261 4.350 0.076 0.000 0.195 460 E C 1.478 177.999 176.600 -0.132 0.000 0.995 460 E CA 0.942 57.249 56.400 -0.155 0.000 0.836 460 E CB -1.053 28.572 29.700 -0.125 0.000 0.763 460 E HN 0.457 nan 8.360 nan 0.000 0.491 461 N N 0.025 118.624 118.700 -0.168 0.000 2.467 461 N HA 0.086 4.872 4.740 0.076 0.000 0.184 461 N C 0.842 176.314 175.510 -0.063 0.000 1.106 461 N CA 0.249 53.236 53.050 -0.106 0.000 0.892 461 N CB 0.218 38.638 38.487 -0.111 0.000 0.969 461 N HN 0.165 nan 8.380 nan 0.000 0.454 462 I N 0.138 120.658 120.570 -0.083 0.000 3.956 462 I HA 0.074 4.290 4.170 0.076 0.000 0.333 462 I C 0.086 176.186 176.117 -0.028 0.000 1.302 462 I CA -0.049 61.233 61.300 -0.031 0.000 1.122 462 I CB 0.232 38.199 38.000 -0.055 0.000 1.013 462 I HN -0.067 nan 8.210 nan 0.000 0.405 463 R N 1.218 121.694 120.500 -0.041 0.000 2.340 463 R HA 0.157 4.543 4.340 0.076 0.000 0.300 463 R C 0.929 177.211 176.300 -0.029 0.000 1.069 463 R CA -0.445 55.634 56.100 -0.035 0.000 0.984 463 R CB 1.364 31.640 30.300 -0.040 0.000 1.003 463 R HN 0.026 nan 8.270 nan 0.000 0.459 464 L N 4.821 126.027 121.223 -0.029 0.000 2.021 464 L HA -0.300 4.086 4.340 0.076 0.000 0.241 464 L C 1.630 178.477 176.870 -0.038 0.000 1.101 464 L CA 2.364 57.184 54.840 -0.033 0.000 0.830 464 L CB -0.435 41.602 42.059 -0.037 0.000 0.924 464 L HN 0.651 nan 8.230 nan 0.000 0.444 465 V N -5.522 114.367 119.914 -0.041 0.000 3.621 465 V HA 0.134 4.300 4.120 0.076 0.000 0.285 465 V C 1.795 177.866 176.094 -0.039 0.000 1.346 465 V CA 0.848 63.121 62.300 -0.045 0.000 1.104 465 V CB -0.483 31.312 31.823 -0.046 0.000 0.913 465 V HN 0.547 nan 8.190 nan 0.000 0.432 466 T N 1.088 115.621 114.554 -0.035 0.000 2.809 466 T HA 0.062 4.458 4.350 0.076 0.000 0.260 466 T C 1.139 175.819 174.700 -0.034 0.000 1.039 466 T CA 1.430 63.511 62.100 -0.032 0.000 1.141 466 T CB -0.054 68.795 68.868 -0.032 0.000 0.869 466 T HN 0.626 nan 8.240 nan 0.000 0.437 467 S N 0.787 116.467 115.700 -0.034 0.000 2.645 467 S HA 0.406 4.922 4.470 0.076 0.000 0.266 467 S C 0.939 175.525 174.600 -0.023 0.000 1.258 467 S CA -0.815 57.367 58.200 -0.031 0.000 0.990 467 S CB 1.079 64.260 63.200 -0.032 0.000 0.967 467 S HN 0.165 nan 8.310 nan 0.000 0.556 468 R N 0.263 120.755 120.500 -0.013 0.000 2.369 468 R HA 0.117 4.503 4.340 0.076 0.000 0.210 468 R C 2.001 178.321 176.300 0.033 0.000 0.881 468 R CA 0.966 57.070 56.100 0.006 0.000 1.031 468 R CB -0.622 29.677 30.300 -0.001 0.000 1.184 468 R HN 0.836 nan 8.270 nan 0.000 0.581 469 T N -1.953 112.614 114.554 0.021 0.000 3.056 469 T HA 0.258 4.654 4.350 0.076 0.000 0.241 469 T C 0.866 175.598 174.700 0.053 0.000 1.006 469 T CA 0.855 62.975 62.100 0.034 0.000 1.115 469 T CB 0.398 69.271 68.868 0.009 0.000 0.939 469 T HN 0.374 nan 8.240 nan 0.000 0.462 470 G N 0.598 109.424 108.800 0.044 0.000 2.712 470 G HA2 -0.107 3.898 3.960 0.076 0.000 0.686 470 G HA3 -0.107 3.898 3.960 0.076 0.000 0.686 470 G C -0.684 174.287 174.900 0.117 0.000 1.321 470 G CA -0.422 44.725 45.100 0.079 0.000 0.813 470 G HN 0.766 nan 8.290 nan 0.000 0.599 471 W N 1.693 122.964 121.300 -0.047 0.000 2.257 471 W HA 0.514 5.220 4.660 0.076 0.000 0.337 471 W C 0.483 176.982 176.519 -0.032 0.000 1.321 471 W CA 0.676 58.003 57.345 -0.030 0.000 1.267 471 W CB 0.292 29.747 29.460 -0.008 0.000 1.187 471 W HN 1.394 nan 8.180 nan 0.000 0.565 472 A N 7.146 129.699 122.820 -0.446 0.000 2.350 472 A HA 0.845 5.211 4.320 0.076 0.000 0.324 472 A C -1.640 175.416 177.584 -0.880 0.000 1.118 472 A CA -0.823 50.902 52.037 -0.520 0.000 0.783 472 A CB 1.041 19.960 19.000 -0.136 0.000 1.236 472 A HN 0.669 nan 8.150 nan 0.000 0.457 473 L N 2.662 123.380 121.223 -0.842 0.000 2.388 473 L HA 0.555 4.941 4.340 0.076 0.000 0.264 473 L C -2.262 174.286 176.870 -0.536 0.000 0.998 473 L CA -2.207 52.185 54.840 -0.748 0.000 0.817 473 L CB 2.932 44.355 42.059 -1.059 0.000 1.338 473 L HN 0.529 nan 8.230 nan 0.000 0.414 474 P HA 0.207 nan 4.420 nan 0.000 0.274 474 P C -2.717 174.562 177.300 -0.036 0.000 1.246 474 P CA -1.488 61.504 63.100 -0.180 0.000 0.795 474 P CB -0.283 31.390 31.700 -0.046 0.000 1.006 475 P HA 0.063 nan 4.420 nan 0.000 0.269 475 P C -0.343 176.938 177.300 -0.032 0.000 1.209 475 P CA 0.315 63.405 63.100 -0.016 0.000 0.776 475 P CB 0.456 32.146 31.700 -0.017 0.000 0.876 476 S N 1.765 117.382 115.700 -0.138 0.000 2.571 476 S HA 0.466 4.982 4.470 0.076 0.000 0.284 476 S C -1.760 172.682 174.600 -0.262 0.000 1.128 476 S CA -1.468 56.611 58.200 -0.202 0.000 0.970 476 S CB 1.117 64.150 63.200 -0.278 0.000 1.039 476 S HN 0.281 nan 8.310 nan 0.000 0.485 477 P HA 0.056 nan 4.420 nan 0.000 0.230 477 P C -0.192 176.792 177.300 -0.526 0.000 1.158 477 P CA 0.869 63.698 63.100 -0.452 0.000 0.769 477 P CB -0.041 31.292 31.700 -0.612 0.000 0.807 478 H N -0.984 118.015 119.070 -0.119 0.000 2.812 478 H HA 0.439 5.041 4.556 0.076 0.000 0.355 478 H C -2.383 172.838 175.328 -0.179 0.000 1.207 478 H CA -2.596 53.388 56.048 -0.106 0.000 1.217 478 H CB 0.090 29.814 29.762 -0.063 0.000 1.874 478 H HN -0.165 nan 8.280 nan 0.000 0.581 479 P HA -0.001 nan 4.420 nan 0.000 0.267 479 P C -0.372 176.920 177.300 -0.013 0.000 1.200 479 P CA 0.312 63.392 63.100 -0.034 0.000 0.772 479 P CB 0.171 31.900 31.700 0.048 0.000 0.855 480 Y N 1.204 121.560 120.300 0.094 0.000 2.597 480 Y HA 0.096 4.692 4.550 0.076 0.000 0.336 480 Y C 1.076 177.042 175.900 0.110 0.000 1.216 480 Y CA 0.079 58.230 58.100 0.085 0.000 1.463 480 Y CB 0.065 38.573 38.460 0.079 0.000 1.303 480 Y HN 0.177 nan 8.280 nan 0.000 0.576 481 I N 4.090 124.822 120.570 0.271 0.000 2.347 481 I HA 0.103 4.319 4.170 0.076 0.000 0.283 481 I C 0.067 176.308 176.117 0.208 0.000 1.058 481 I CA -0.237 61.178 61.300 0.191 0.000 1.202 481 I CB 0.227 38.301 38.000 0.123 0.000 1.386 481 I HN 0.780 nan 8.210 nan 0.000 0.475 482 N N 3.485 122.354 118.700 0.281 0.000 2.776 482 N HA -0.179 4.606 4.740 0.076 0.000 0.249 482 N C -0.468 175.255 175.510 0.354 0.000 1.111 482 N CA 0.651 53.931 53.050 0.384 0.000 0.711 482 N CB -0.476 38.174 38.487 0.272 0.000 1.065 482 N HN 0.473 nan 8.380 nan 0.000 0.556 483 E N 0.677 121.032 120.200 0.259 0.000 2.249 483 E HA 0.472 4.868 4.350 0.076 0.000 0.280 483 E C 0.242 176.879 176.600 0.061 0.000 1.016 483 E CA -0.157 56.267 56.400 0.041 0.000 0.830 483 E CB 0.691 30.368 29.700 -0.039 0.000 1.081 483 E HN 0.412 nan 8.360 nan 0.000 0.395 484 W N 2.229 123.434 121.300 -0.160 0.000 3.296 484 W HA 0.486 5.191 4.660 0.076 0.000 0.314 484 W C -1.622 174.465 176.519 -0.721 0.000 1.238 484 W CA -0.892 56.088 57.345 -0.607 0.000 1.193 484 W CB 0.771 29.510 29.460 -1.202 0.000 1.383 484 W HN 0.248 nan 8.180 nan 0.000 0.545 485 L N 3.028 123.891 121.223 -0.600 0.000 2.305 485 L HA 0.366 4.752 4.340 0.076 0.000 0.284 485 L C -0.291 176.469 176.870 -0.183 0.000 1.013 485 L CA -0.379 54.014 54.840 -0.744 0.000 0.819 485 L CB 1.945 43.412 42.059 -0.986 0.000 1.227 485 L HN 0.662 nan 8.230 nan 0.000 0.417 486 Q N 3.903 123.730 119.800 0.046 0.000 2.293 486 Q HA 0.468 4.854 4.340 0.076 0.000 0.261 486 Q C -1.554 174.535 176.000 0.149 0.000 0.960 486 Q CA -0.495 55.392 55.803 0.141 0.000 0.882 486 Q CB 2.484 31.358 28.738 0.226 0.000 1.275 486 Q HN 0.550 nan 8.270 nan 0.000 0.445 487 V N 3.256 123.269 119.914 0.165 0.000 2.495 487 V HA 0.450 4.616 4.120 0.076 0.000 0.298 487 V C -1.435 174.745 176.094 0.144 0.000 1.031 487 V CA -0.603 61.779 62.300 0.137 0.000 0.871 487 V CB 1.863 33.729 31.823 0.071 0.000 0.988 487 V HN 0.883 nan 8.190 nan 0.000 0.432 488 D N 4.758 125.190 120.400 0.052 0.000 2.329 488 D HA 0.355 5.041 4.640 0.076 0.000 0.232 488 D C 0.832 176.994 176.300 -0.229 0.000 1.088 488 D CA -0.285 53.562 54.000 -0.254 0.000 0.835 488 D CB 1.598 42.277 40.800 -0.202 0.000 1.078 488 D HN 0.574 nan 8.370 nan 0.000 0.495 489 L N 3.175 124.231 121.223 -0.278 0.000 2.465 489 L HA 0.173 4.558 4.340 0.076 0.000 0.224 489 L C 2.031 178.803 176.870 -0.164 0.000 1.145 489 L CA 0.653 55.396 54.840 -0.162 0.000 0.834 489 L CB -0.311 41.681 42.059 -0.112 0.000 0.944 489 L HN 0.783 nan 8.230 nan 0.000 0.451 490 G N -0.711 107.940 108.800 -0.248 0.000 2.383 490 G HA2 -0.241 3.765 3.960 0.076 0.000 0.229 490 G HA3 -0.241 3.765 3.960 0.076 0.000 0.229 490 G C 0.108 174.927 174.900 -0.135 0.000 1.089 490 G CA 0.209 45.209 45.100 -0.166 0.000 0.640 490 G HN 0.359 nan 8.290 nan 0.000 0.510 491 D N 0.172 120.499 120.400 -0.121 0.000 2.523 491 D HA 0.476 5.162 4.640 0.076 0.000 0.236 491 D C -0.348 175.902 176.300 -0.084 0.000 1.094 491 D CA -0.476 53.476 54.000 -0.081 0.000 0.942 491 D CB 1.675 42.447 40.800 -0.048 0.000 1.447 491 D HN 0.377 nan 8.370 nan 0.000 0.479 492 E N 1.268 121.438 120.200 -0.049 0.000 2.299 492 E HA 0.168 4.564 4.350 0.076 0.000 0.272 492 E C -0.737 175.852 176.600 -0.019 0.000 1.043 492 E CA 0.105 56.488 56.400 -0.028 0.000 0.895 492 E CB 0.500 30.197 29.700 -0.005 0.000 1.011 492 E HN 0.174 nan 8.360 nan 0.000 0.432 493 K N 3.465 123.857 120.400 -0.013 0.000 2.349 493 K HA 0.490 4.855 4.320 0.076 0.000 0.243 493 K C -0.628 175.976 176.600 0.008 0.000 1.058 493 K CA -1.092 55.192 56.287 -0.005 0.000 0.871 493 K CB 1.276 33.771 32.500 -0.008 0.000 1.337 493 K HN 0.448 nan 8.250 nan 0.000 0.469 494 I N 1.711 122.288 120.570 0.011 0.000 2.315 494 I HA 0.218 4.434 4.170 0.076 0.000 0.291 494 I C -0.811 175.325 176.117 0.032 0.000 1.006 494 I CA -0.774 60.537 61.300 0.019 0.000 1.265 494 I CB 1.456 39.464 38.000 0.013 0.000 1.387 494 I HN 0.068 nan 8.210 nan 0.000 0.475 495 V N 7.089 127.041 119.914 0.062 0.000 2.487 495 V HA 0.429 4.595 4.120 0.076 0.000 0.298 495 V C 0.349 176.495 176.094 0.087 0.000 1.028 495 V CA -0.634 61.726 62.300 0.100 0.000 0.860 495 V CB 1.676 33.614 31.823 0.191 0.000 0.991 495 V HN 0.906 nan 8.190 nan 0.000 0.427 496 R N 2.279 122.687 120.500 -0.154 0.000 2.566 496 R HA 0.669 5.055 4.340 0.076 0.000 0.388 496 R C 0.283 175.953 176.300 -1.049 0.000 0.989 496 R CA 0.085 55.883 56.100 -0.503 0.000 1.164 496 R CB 1.152 31.327 30.300 -0.207 0.000 1.459 496 R HN 0.823 nan 8.270 nan 0.000 0.553 497 G N 0.157 108.414 108.800 -0.906 0.000 2.519 497 G HA2 0.431 4.437 3.960 0.076 0.000 0.292 497 G HA3 0.431 4.437 3.960 0.076 0.000 0.292 497 G C -1.619 173.231 174.900 -0.082 0.000 1.507 497 G CA -0.409 44.342 45.100 -0.583 0.000 0.806 497 G HN 0.194 nan 8.290 nan 0.000 0.523 498 V N -0.626 119.340 119.914 0.086 0.000 2.604 498 V HA 0.725 4.891 4.120 0.076 0.000 0.305 498 V C 0.022 176.160 176.094 0.072 0.000 1.043 498 V CA -1.041 61.327 62.300 0.113 0.000 0.888 498 V CB 1.575 33.496 31.823 0.164 0.000 0.995 498 V HN 0.709 nan 8.190 nan 0.000 0.429 499 I N 5.413 125.999 120.570 0.028 0.000 2.315 499 I HA 0.544 4.760 4.170 0.076 0.000 0.291 499 I C -0.140 175.972 176.117 -0.008 0.000 1.006 499 I CA -0.373 60.930 61.300 0.005 0.000 1.265 499 I CB 1.325 39.305 38.000 -0.034 0.000 1.387 499 I HN 0.725 nan 8.210 nan 0.000 0.475 500 I N 4.330 124.897 120.570 -0.006 0.000 2.603 500 I HA 0.693 4.909 4.170 0.076 0.000 0.300 500 I C -0.670 175.430 176.117 -0.028 0.000 1.017 500 I CA -0.467 60.810 61.300 -0.039 0.000 1.098 500 I CB 1.905 39.845 38.000 -0.101 0.000 1.279 500 I HN 0.716 nan 8.210 nan 0.000 0.437 501 Q N 3.796 123.580 119.800 -0.026 0.000 2.565 501 Q HA 0.697 5.083 4.340 0.076 0.000 0.294 501 Q C -0.853 175.164 176.000 0.029 0.000 1.005 501 Q CA -0.995 54.793 55.803 -0.025 0.000 0.771 501 Q CB 1.867 30.570 28.738 -0.059 0.000 1.486 501 Q HN 0.886 nan 8.270 nan 0.000 0.422 502 G N -0.676 108.163 108.800 0.064 0.000 2.509 502 G HA2 0.676 4.682 3.960 0.076 0.000 0.269 502 G HA3 0.676 4.682 3.960 0.076 0.000 0.269 502 G C -0.202 174.795 174.900 0.162 0.000 1.416 502 G CA -0.053 45.157 45.100 0.183 0.000 1.052 502 G HN 0.872 nan 8.290 nan 0.000 0.542 503 G N -1.605 107.325 108.800 0.216 0.000 2.793 503 G HA2 0.526 4.532 3.960 0.076 0.000 0.248 503 G HA3 0.526 4.532 3.960 0.076 0.000 0.248 503 G C -1.576 173.434 174.900 0.183 0.000 1.198 503 G CA -0.488 44.725 45.100 0.188 0.000 0.865 503 G HN 0.586 nan 8.290 nan 0.000 0.534 504 K N -0.528 119.937 120.400 0.107 0.000 2.427 504 K HA 0.647 5.013 4.320 0.076 0.000 0.252 504 K C -1.856 174.794 176.600 0.083 0.000 0.931 504 K CA -0.691 55.628 56.287 0.052 0.000 0.793 504 K CB 1.742 34.248 32.500 0.010 0.000 1.211 504 K HN 0.631 nan 8.250 nan 0.000 0.426 505 H N 3.708 122.748 119.070 -0.051 0.000 2.823 505 H HA 0.500 5.102 4.556 0.076 0.000 0.332 505 H C -0.296 174.998 175.328 -0.057 0.000 0.980 505 H CA -0.101 55.912 56.048 -0.058 0.000 1.286 505 H CB 0.403 30.123 29.762 -0.070 0.000 1.541 505 H HN 0.614 nan 8.280 nan 0.000 0.521 506 R N 2.260 122.545 120.500 -0.358 0.000 3.974 506 R HA -0.248 4.138 4.340 0.076 0.000 0.376 506 R C 0.119 176.345 176.300 -0.122 0.000 0.241 506 R CA 1.244 57.210 56.100 -0.224 0.000 1.218 506 R CB -1.202 28.990 30.300 -0.180 0.000 1.032 506 R HN 0.666 nan 8.270 nan 0.000 0.547 507 E N 2.063 122.208 120.200 -0.092 0.000 2.437 507 E HA 0.255 4.651 4.350 0.076 0.000 0.195 507 E C -0.724 175.824 176.600 -0.086 0.000 1.029 507 E CA 0.050 56.402 56.400 -0.080 0.000 0.948 507 E CB -0.169 29.492 29.700 -0.066 0.000 1.082 507 E HN 0.291 nan 8.360 nan 0.000 0.456 508 N N 0.148 118.804 118.700 -0.073 0.000 2.443 508 N HA 0.227 5.013 4.740 0.076 0.000 0.295 508 N C -0.859 174.595 175.510 -0.095 0.000 1.076 508 N CA -0.660 52.346 53.050 -0.072 0.000 0.919 508 N CB 1.196 39.666 38.487 -0.028 0.000 1.176 508 N HN -0.144 nan 8.380 nan 0.000 0.487 509 K N 1.150 121.458 120.400 -0.154 0.000 2.322 509 K HA 0.336 4.702 4.320 0.076 0.000 0.283 509 K C -0.499 176.110 176.600 0.015 0.000 1.042 509 K CA -0.425 55.755 56.287 -0.177 0.000 0.958 509 K CB 0.588 32.875 32.500 -0.354 0.000 0.984 509 K HN 0.322 nan 8.250 nan 0.000 0.473 510 V N 0.195 120.178 119.914 0.115 0.000 3.007 510 V HA 0.830 4.996 4.120 0.076 0.000 0.311 510 V C -1.062 175.156 176.094 0.206 0.000 1.120 510 V CA -1.147 61.168 62.300 0.026 0.000 0.980 510 V CB 1.183 32.992 31.823 -0.023 0.000 1.033 510 V HN 0.745 nan 8.190 nan 0.000 0.429 511 F N 0.699 120.678 119.950 0.049 0.000 2.693 511 F HA 0.734 5.308 4.527 0.078 0.000 0.309 511 F C -0.679 175.147 175.800 0.043 0.000 1.129 511 F CA -1.299 56.731 58.000 0.051 0.000 0.948 511 F CB 2.024 41.067 39.000 0.071 0.000 1.315 511 F HN 0.848 nan 8.300 nan 0.000 0.447 512 M N 3.654 123.401 119.600 0.245 0.000 2.217 512 M HA 0.435 4.960 4.480 0.076 0.000 0.354 512 M C -0.201 176.293 176.300 0.323 0.000 1.225 512 M CA 0.082 55.501 55.300 0.199 0.000 1.137 512 M CB 1.017 33.688 32.600 0.119 0.000 1.576 512 M HN 0.914 nan 8.290 nan 0.000 0.461 513 R N 2.763 123.430 120.500 0.278 0.000 2.103 513 R HA 0.402 4.788 4.340 0.076 0.000 0.155 513 R C -0.350 176.186 176.300 0.392 0.000 1.173 513 R CA -0.783 55.507 56.100 0.315 0.000 1.504 513 R CB 0.010 30.435 30.300 0.209 0.000 1.742 513 R HN 0.570 nan 8.270 nan 0.000 0.595 514 K N 1.243 121.836 120.400 0.321 0.000 2.561 514 K HA -0.027 4.338 4.320 0.076 0.000 0.280 514 K C -0.676 176.213 176.600 0.482 0.000 0.975 514 K CA 0.799 57.288 56.287 0.337 0.000 1.024 514 K CB 0.056 32.671 32.500 0.191 0.000 0.883 514 K HN 0.240 nan 8.250 nan 0.000 0.496 515 F N -0.924 119.186 119.950 0.267 0.000 2.643 515 F HA 0.573 5.146 4.527 0.076 0.000 0.314 515 F C -0.839 175.166 175.800 0.342 0.000 1.096 515 F CA -1.422 56.749 58.000 0.285 0.000 0.953 515 F CB 1.181 40.337 39.000 0.259 0.000 1.345 515 F HN 0.141 nan 8.300 nan 0.000 0.468 516 K N 1.724 122.364 120.400 0.399 0.000 2.166 516 K HA 0.752 5.118 4.320 0.076 0.000 0.245 516 K C -1.230 175.611 176.600 0.402 0.000 0.967 516 K CA -0.827 55.646 56.287 0.310 0.000 0.863 516 K CB 2.428 35.049 32.500 0.203 0.000 1.107 516 K HN 0.639 nan 8.250 nan 0.000 0.436 517 I N 1.632 122.373 120.570 0.285 0.000 2.418 517 I HA 0.378 4.593 4.170 0.076 0.000 0.287 517 I C -0.520 175.737 176.117 0.234 0.000 1.008 517 I CA -0.776 60.657 61.300 0.221 0.000 1.104 517 I CB 1.905 39.876 38.000 -0.049 0.000 1.264 517 I HN 0.625 nan 8.210 nan 0.000 0.438 518 A N 6.237 129.238 122.820 0.302 0.000 2.311 518 A HA 0.908 5.274 4.320 0.076 0.000 0.334 518 A C -1.295 176.600 177.584 0.518 0.000 1.139 518 A CA -0.370 51.856 52.037 0.315 0.000 0.830 518 A CB 1.265 20.428 19.000 0.272 0.000 1.234 518 A HN 0.718 nan 8.150 nan 0.000 0.483 519 Y N -1.377 119.185 120.300 0.435 0.000 2.588 519 Y HA 0.836 5.432 4.550 0.077 0.000 0.343 519 Y C -0.462 175.469 175.900 0.053 0.000 1.065 519 Y CA -0.895 57.390 58.100 0.309 0.000 1.038 519 Y CB 1.315 39.862 38.460 0.145 0.000 1.297 519 Y HN 0.754 nan 8.280 nan 0.000 0.467 520 S N 0.451 116.135 115.700 -0.026 0.000 2.547 520 S HA 0.371 4.887 4.470 0.076 0.000 0.270 520 S C -0.913 173.656 174.600 -0.051 0.000 1.150 520 S CA -0.815 57.127 58.200 -0.430 0.000 0.850 520 S CB 1.394 63.658 63.200 -1.559 0.000 1.118 520 S HN 0.924 nan 8.310 nan 0.000 0.461 521 N N 1.036 119.691 118.700 -0.074 0.000 2.388 521 N HA 0.038 4.824 4.740 0.076 0.000 0.176 521 N C 0.946 176.510 175.510 0.090 0.000 1.062 521 N CA 0.433 53.519 53.050 0.060 0.000 0.895 521 N CB 0.133 38.634 38.487 0.023 0.000 1.018 521 N HN 0.664 nan 8.380 nan 0.000 0.456 522 N N -0.877 117.739 118.700 -0.140 0.000 2.273 522 N HA 0.152 4.937 4.740 0.076 0.000 0.192 522 N C 0.976 176.146 175.510 -0.568 0.000 1.132 522 N CA 0.675 53.615 53.050 -0.184 0.000 0.887 522 N CB 0.462 38.845 38.487 -0.173 0.000 1.048 522 N HN 0.029 nan 8.380 nan 0.000 0.490 523 G N -0.470 107.626 108.800 -1.172 0.000 2.141 523 G HA2 -0.298 3.708 3.960 0.076 0.000 0.242 523 G HA3 -0.298 3.708 3.960 0.076 0.000 0.242 523 G C 0.711 175.178 174.900 -0.721 0.000 0.982 523 G CA 0.880 45.052 45.100 -1.547 0.000 0.662 523 G HN 0.952 nan 8.290 nan 0.000 0.527 524 S N -1.846 113.468 115.700 -0.643 0.000 2.692 524 S HA 0.276 4.792 4.470 0.076 0.000 0.269 524 S C -0.077 174.365 174.600 -0.263 0.000 1.080 524 S CA 0.483 58.529 58.200 -0.257 0.000 1.058 524 S CB 0.804 63.912 63.200 -0.153 0.000 0.982 524 S HN 0.146 nan 8.310 nan 0.000 0.534 525 D N 1.704 121.822 120.400 -0.469 0.000 2.412 525 D HA 0.370 5.056 4.640 0.076 0.000 0.224 525 D C -1.525 174.457 176.300 -0.530 0.000 1.093 525 D CA -0.047 53.753 54.000 -0.334 0.000 0.850 525 D CB 0.638 41.302 40.800 -0.228 0.000 1.046 525 D HN 0.387 nan 8.370 nan 0.000 0.507 526 W N 1.802 122.979 121.300 -0.205 0.000 2.570 526 W HA 0.377 5.083 4.660 0.076 0.000 0.337 526 W C 0.617 176.943 176.519 -0.322 0.000 1.067 526 W CA -0.804 56.389 57.345 -0.254 0.000 1.229 526 W CB 1.607 30.941 29.460 -0.211 0.000 1.355 526 W HN -0.133 nan 8.180 nan 0.000 0.555 527 K N 2.849 123.058 120.400 -0.320 0.000 2.324 527 K HA 0.499 4.865 4.320 0.076 0.000 0.253 527 K C -0.386 175.966 176.600 -0.413 0.000 0.932 527 K CA -1.096 54.908 56.287 -0.472 0.000 0.799 527 K CB 1.618 33.662 32.500 -0.760 0.000 1.154 527 K HN 0.149 nan 8.250 nan 0.000 0.425 528 M N 2.690 122.196 119.600 -0.155 0.000 2.235 528 M HA 0.291 4.817 4.480 0.076 0.000 0.351 528 M C 0.338 176.714 176.300 0.127 0.000 1.178 528 M CA -0.429 54.867 55.300 -0.007 0.000 1.143 528 M CB 0.001 32.586 32.600 -0.025 0.000 1.530 528 M HN 0.517 nan 8.290 nan 0.000 0.461 529 I N 3.826 124.524 120.570 0.213 0.000 2.533 529 I HA 0.016 4.232 4.170 0.076 0.000 0.284 529 I C 0.396 176.575 176.117 0.102 0.000 1.109 529 I CA 0.011 61.431 61.300 0.200 0.000 1.412 529 I CB 0.461 38.523 38.000 0.104 0.000 1.396 529 I HN 0.460 nan 8.210 nan 0.000 0.543 530 M N 4.987 124.633 119.600 0.076 0.000 2.368 530 M HA 0.239 4.765 4.480 0.076 0.000 0.311 530 M C -0.167 176.112 176.300 -0.035 0.000 1.168 530 M CA -0.673 54.636 55.300 0.015 0.000 1.044 530 M CB 0.923 33.539 32.600 0.028 0.000 1.506 530 M HN 0.464 nan 8.290 nan 0.000 0.475 531 D N 0.027 120.384 120.400 -0.072 0.000 2.433 531 D HA 0.143 4.829 4.640 0.076 0.000 0.255 531 D C 0.289 176.560 176.300 -0.049 0.000 1.226 531 D CA -0.400 53.541 54.000 -0.098 0.000 1.015 531 D CB 0.397 41.122 40.800 -0.126 0.000 1.091 531 D HN 0.389 nan 8.370 nan 0.000 0.527 532 D N -0.767 119.604 120.400 -0.048 0.000 2.133 532 D HA -0.138 4.548 4.640 0.076 0.000 0.195 532 D C 0.537 176.827 176.300 -0.017 0.000 0.997 532 D CA 1.485 55.470 54.000 -0.025 0.000 0.840 532 D CB -0.615 40.169 40.800 -0.026 0.000 0.947 532 D HN 0.471 nan 8.370 nan 0.000 0.452 533 S N 0.520 116.206 115.700 -0.022 0.000 2.430 533 S HA 0.159 4.675 4.470 0.076 0.000 0.282 533 S C 0.770 175.362 174.600 -0.014 0.000 1.186 533 S CA -0.705 57.486 58.200 -0.016 0.000 1.060 533 S CB 1.200 64.389 63.200 -0.018 0.000 0.966 533 S HN 0.011 nan 8.310 nan 0.000 0.501 534 K N 2.229 122.627 120.400 -0.004 0.000 2.519 534 K HA -0.076 4.290 4.320 0.076 0.000 0.196 534 K C 1.933 178.532 176.600 -0.002 0.000 1.041 534 K CA 0.468 56.757 56.287 0.003 0.000 0.954 534 K CB -0.137 32.370 32.500 0.012 0.000 0.774 534 K HN 0.478 nan 8.250 nan 0.000 0.480 535 R N 1.709 122.205 120.500 -0.008 0.000 2.159 535 R HA -0.036 4.350 4.340 0.076 0.000 0.237 535 R C 0.213 176.504 176.300 -0.016 0.000 1.131 535 R CA 1.406 57.500 56.100 -0.011 0.000 0.982 535 R CB 0.062 30.354 30.300 -0.012 0.000 0.868 535 R HN -0.037 nan 8.270 nan 0.000 0.453 536 K N -1.135 119.252 120.400 -0.021 0.000 2.422 536 K HA 0.545 4.911 4.320 0.076 0.000 0.251 536 K C -1.454 175.126 176.600 -0.033 0.000 0.933 536 K CA -0.669 55.602 56.287 -0.028 0.000 0.798 536 K CB 1.877 34.357 32.500 -0.033 0.000 1.238 536 K HN 0.099 nan 8.250 nan 0.000 0.428 537 A N 3.440 126.241 122.820 -0.032 0.000 2.511 537 A HA 0.093 4.459 4.320 0.076 0.000 0.242 537 A C -0.152 177.395 177.584 -0.062 0.000 1.069 537 A CA 0.181 52.200 52.037 -0.030 0.000 0.763 537 A CB 0.207 19.192 19.000 -0.027 0.000 1.001 537 A HN 0.526 nan 8.150 nan 0.000 0.498 538 K N 1.987 122.329 120.400 -0.096 0.000 2.339 538 K HA 0.196 4.562 4.320 0.076 0.000 0.286 538 K C -0.418 176.055 176.600 -0.212 0.000 1.050 538 K CA 0.277 56.411 56.287 -0.256 0.000 0.956 538 K CB 0.618 32.806 32.500 -0.521 0.000 0.990 538 K HN 0.617 nan 8.250 nan 0.000 0.475 539 S N 4.694 120.267 115.700 -0.212 0.000 2.411 539 S HA 0.326 4.842 4.470 0.076 0.000 0.294 539 S C -0.332 174.105 174.600 -0.272 0.000 1.115 539 S CA -0.539 57.580 58.200 -0.135 0.000 1.071 539 S CB -0.037 63.138 63.200 -0.042 0.000 0.967 539 S HN 0.298 nan 8.310 nan 0.000 0.488 540 F N 1.990 121.711 119.950 -0.381 0.000 2.375 540 F HA 0.250 4.822 4.527 0.076 0.000 0.333 540 F C 1.168 176.846 175.800 -0.203 0.000 1.104 540 F CA -0.637 57.108 58.000 -0.425 0.000 1.149 540 F CB 0.579 38.979 39.000 -1.000 0.000 1.190 540 F HN 0.466 nan 8.300 nan 0.000 0.533 541 E N 1.090 121.396 120.200 0.176 0.000 2.392 541 E HA 0.288 4.684 4.350 0.076 0.000 0.264 541 E C 0.353 177.220 176.600 0.446 0.000 1.024 541 E CA -0.148 56.402 56.400 0.250 0.000 0.903 541 E CB 0.797 30.608 29.700 0.186 0.000 0.963 541 E HN 0.809 nan 8.360 nan 0.000 0.432 542 G N 3.388 112.444 108.800 0.427 0.000 2.714 542 G HA2 0.118 4.124 3.960 0.076 0.000 0.197 542 G HA3 0.118 4.124 3.960 0.076 0.000 0.197 542 G C -0.378 174.675 174.900 0.256 0.000 1.449 542 G CA -0.495 44.866 45.100 0.435 0.000 1.065 542 G HN 0.637 nan 8.290 nan 0.000 0.575 543 N N -1.193 117.621 118.700 0.189 0.000 2.413 543 N HA 0.263 5.049 4.740 0.076 0.000 0.266 543 N C 0.358 175.679 175.510 -0.315 0.000 1.238 543 N CA -0.306 52.709 53.050 -0.058 0.000 0.972 543 N CB 1.021 39.429 38.487 -0.131 0.000 1.210 543 N HN 0.517 nan 8.380 nan 0.000 0.547 544 N N -1.153 117.219 118.700 -0.545 0.000 2.210 544 N HA 0.101 4.887 4.740 0.076 0.000 0.203 544 N C -1.132 173.837 175.510 -0.901 0.000 1.175 544 N CA -0.226 52.505 53.050 -0.533 0.000 0.894 544 N CB 0.223 38.595 38.487 -0.191 0.000 1.041 544 N HN 0.594 nan 8.380 nan 0.000 0.506 545 N N -1.282 116.733 118.700 -1.142 0.000 3.185 545 N HA -0.019 4.767 4.740 0.076 0.000 0.238 545 N C -0.159 175.156 175.510 -0.324 0.000 1.451 545 N CA -0.976 51.695 53.050 -0.633 0.000 0.888 545 N CB 0.253 38.634 38.487 -0.177 0.000 1.413 545 N HN 0.012 nan 8.380 nan 0.000 0.511 546 Y N -1.905 118.397 120.300 0.004 0.000 2.497 546 Y HA 0.179 4.775 4.550 0.077 0.000 0.292 546 Y C 0.967 176.871 175.900 0.007 0.000 1.137 546 Y CA 1.363 59.526 58.100 0.104 0.000 1.285 546 Y CB -0.023 38.525 38.460 0.146 0.000 0.991 546 Y HN 0.750 nan 8.280 nan 0.000 0.556 547 D N -0.020 119.954 120.400 -0.709 0.000 2.626 547 D HA 0.048 4.734 4.640 0.076 0.000 0.274 547 D C 0.065 176.171 176.300 -0.325 0.000 1.045 547 D CA 0.427 54.055 54.000 -0.619 0.000 0.925 547 D CB 0.171 40.434 40.800 -0.896 0.000 1.260 547 D HN 0.130 nan 8.370 nan 0.000 0.490 548 T N 3.684 118.076 114.554 -0.270 0.000 2.761 548 T HA 0.223 4.619 4.350 0.076 0.000 0.287 548 T C -2.453 172.175 174.700 -0.119 0.000 0.931 548 T CA -0.892 61.112 62.100 -0.160 0.000 1.164 548 T CB 1.233 70.034 68.868 -0.113 0.000 0.876 548 T HN 0.117 nan 8.240 nan 0.000 0.534 549 P HA 0.387 nan 4.420 nan 0.000 0.272 549 P C -0.242 177.028 177.300 -0.049 0.000 1.230 549 P CA -0.381 62.671 63.100 -0.080 0.000 0.788 549 P CB 0.618 32.260 31.700 -0.096 0.000 0.949 550 E N 0.367 120.559 120.200 -0.013 0.000 2.272 550 E HA 0.464 4.860 4.350 0.076 0.000 0.269 550 E C -1.419 175.221 176.600 0.067 0.000 0.877 550 E CA -0.659 55.770 56.400 0.049 0.000 0.755 550 E CB 1.048 30.803 29.700 0.092 0.000 1.192 550 E HN 0.258 nan 8.360 nan 0.000 0.422 551 L N 4.332 125.617 121.223 0.103 0.000 2.264 551 L HA 0.506 4.892 4.340 0.076 0.000 0.289 551 L C -0.875 176.107 176.870 0.187 0.000 1.044 551 L CA -0.642 54.270 54.840 0.121 0.000 0.807 551 L CB 0.387 42.528 42.059 0.136 0.000 1.192 551 L HN 0.416 nan 8.230 nan 0.000 0.425 552 R N 4.799 125.420 120.500 0.201 0.000 2.272 552 R HA 0.484 4.870 4.340 0.076 0.000 0.323 552 R C -0.406 176.019 176.300 0.207 0.000 1.002 552 R CA -0.425 55.843 56.100 0.280 0.000 0.900 552 R CB 1.348 31.862 30.300 0.358 0.000 1.151 552 R HN 0.631 nan 8.270 nan 0.000 0.507 553 A N 3.697 126.624 122.820 0.179 0.000 2.302 553 A HA 0.829 5.195 4.320 0.076 0.000 0.285 553 A C -0.398 177.277 177.584 0.152 0.000 1.105 553 A CA -0.365 51.664 52.037 -0.013 0.000 0.816 553 A CB 0.416 19.424 19.000 0.013 0.000 1.067 553 A HN 0.618 nan 8.150 nan 0.000 0.489 554 F N -2.152 117.881 119.950 0.139 0.000 2.711 554 F HA 0.586 5.159 4.527 0.077 0.000 0.313 554 F C -0.019 175.806 175.800 0.041 0.000 1.141 554 F CA -1.019 57.066 58.000 0.141 0.000 0.941 554 F CB 0.641 39.795 39.000 0.258 0.000 1.349 554 F HN 0.352 nan 8.300 nan 0.000 0.464 555 T N 2.901 117.618 114.554 0.272 0.000 2.871 555 T HA 0.196 4.592 4.350 0.076 0.000 0.296 555 T C -2.417 172.369 174.700 0.144 0.000 0.998 555 T CA -0.290 61.883 62.100 0.122 0.000 1.162 555 T CB -0.107 68.818 68.868 0.095 0.000 0.947 555 T HN 0.292 nan 8.240 nan 0.000 0.536 556 P HA 0.223 nan 4.420 nan 0.000 0.266 556 P C -0.811 176.512 177.300 0.038 0.000 1.186 556 P CA -0.290 62.826 63.100 0.027 0.000 0.767 556 P CB 0.376 32.071 31.700 -0.009 0.000 0.820 557 L N 1.844 123.087 121.223 0.033 0.000 2.543 557 L HA 0.368 4.754 4.340 0.076 0.000 0.265 557 L C -0.885 175.962 176.870 -0.038 0.000 0.945 557 L CA -0.201 54.610 54.840 -0.048 0.000 0.869 557 L CB 1.841 43.848 42.059 -0.086 0.000 1.294 557 L HN 0.279 nan 8.230 nan 0.000 0.405 558 S N 2.426 118.098 115.700 -0.048 0.000 2.416 558 S HA 0.725 5.241 4.470 0.076 0.000 0.287 558 S C -0.080 174.518 174.600 -0.004 0.000 1.139 558 S CA -0.453 57.739 58.200 -0.014 0.000 1.058 558 S CB 0.965 64.165 63.200 -0.001 0.000 0.967 558 S HN 0.772 nan 8.310 nan 0.000 0.495 559 T N 0.938 115.506 114.554 0.022 0.000 2.821 559 T HA 0.488 4.884 4.350 0.076 0.000 0.306 559 T C 0.383 175.110 174.700 0.045 0.000 1.313 559 T CA -0.770 61.376 62.100 0.075 0.000 1.012 559 T CB 1.804 70.751 68.868 0.132 0.000 1.298 559 T HN 0.641 nan 8.240 nan 0.000 0.502 560 R N 0.524 121.053 120.500 0.049 0.000 2.221 560 R HA 0.390 4.776 4.340 0.076 0.000 0.195 560 R C -0.581 175.562 176.300 -0.260 0.000 0.956 560 R CA 0.276 56.299 56.100 -0.128 0.000 1.064 560 R CB 0.353 30.538 30.300 -0.192 0.000 1.049 560 R HN 0.473 nan 8.270 nan 0.000 0.534 561 F N 0.318 120.284 119.950 0.027 0.000 2.508 561 F HA 0.502 5.075 4.527 0.076 0.000 0.325 561 F C -0.410 175.539 175.800 0.249 0.000 1.090 561 F CA -0.934 57.129 58.000 0.105 0.000 0.945 561 F CB 1.866 40.868 39.000 0.003 0.000 1.156 561 F HN -0.189 nan 8.300 nan 0.000 0.463 562 I N 2.607 123.457 120.570 0.465 0.000 2.545 562 I HA 0.466 4.682 4.170 0.076 0.000 0.292 562 I C -0.629 175.685 176.117 0.327 0.000 1.040 562 I CA -0.469 61.082 61.300 0.417 0.000 1.068 562 I CB 1.918 40.077 38.000 0.265 0.000 1.251 562 I HN 0.515 nan 8.210 nan 0.000 0.424 563 R N 5.897 126.533 120.500 0.227 0.000 2.589 563 R HA 0.633 5.019 4.340 0.076 0.000 0.293 563 R C -1.189 175.130 176.300 0.032 0.000 0.963 563 R CA -0.878 55.177 56.100 -0.074 0.000 0.905 563 R CB 1.655 31.623 30.300 -0.553 0.000 1.144 563 R HN 0.375 nan 8.270 nan 0.000 0.459 564 I N 4.022 124.565 120.570 -0.045 0.000 2.330 564 I HA 0.172 4.388 4.170 0.076 0.000 0.289 564 I C -0.673 175.485 176.117 0.068 0.000 1.001 564 I CA -0.585 60.767 61.300 0.088 0.000 1.193 564 I CB 0.918 38.912 38.000 -0.009 0.000 1.345 564 I HN 0.588 nan 8.210 nan 0.000 0.461 565 Y N 7.615 128.068 120.300 0.254 0.000 2.717 565 Y HA 0.295 4.890 4.550 0.076 0.000 0.329 565 Y C -1.840 174.265 175.900 0.341 0.000 1.017 565 Y CA -2.322 55.938 58.100 0.266 0.000 1.275 565 Y CB 0.709 39.281 38.460 0.186 0.000 1.109 565 Y HN 0.390 nan 8.280 nan 0.000 0.511 566 P HA -0.009 nan 4.420 nan 0.000 0.266 566 P C -0.037 177.550 177.300 0.479 0.000 1.195 566 P CA 0.351 63.715 63.100 0.441 0.000 0.768 566 P CB 1.474 33.350 31.700 0.294 0.000 0.838 567 E N 2.056 122.510 120.200 0.423 0.000 2.132 567 E HA 0.065 4.461 4.350 0.076 0.000 0.193 567 E C 0.739 177.469 176.600 0.217 0.000 0.951 567 E CA 0.521 57.105 56.400 0.305 0.000 0.843 567 E CB 0.328 30.163 29.700 0.225 0.000 0.807 567 E HN 0.441 nan 8.360 nan 0.000 0.467 568 R N -0.965 119.663 120.500 0.214 0.000 2.810 568 R HA 0.759 5.145 4.340 0.076 0.000 0.266 568 R C -1.374 175.016 176.300 0.150 0.000 1.061 568 R CA -0.584 55.548 56.100 0.053 0.000 0.943 568 R CB 2.136 32.428 30.300 -0.015 0.000 1.237 568 R HN 0.066 nan 8.270 nan 0.000 0.459 569 A N -0.122 122.707 122.820 0.015 0.000 2.557 569 A HA 0.537 4.903 4.320 0.076 0.000 0.292 569 A C -0.718 176.720 177.584 -0.242 0.000 1.139 569 A CA -0.639 51.375 52.037 -0.038 0.000 0.665 569 A CB 0.921 19.962 19.000 0.069 0.000 1.285 569 A HN 0.712 nan 8.150 nan 0.000 0.433 570 T N -1.599 112.700 114.554 -0.425 0.000 2.734 570 T HA 0.228 4.624 4.350 0.076 0.000 0.314 570 T C 0.736 175.242 174.700 -0.324 0.000 1.057 570 T CA 0.608 62.391 62.100 -0.529 0.000 1.047 570 T CB 0.001 68.476 68.868 -0.654 0.000 0.991 570 T HN 0.550 nan 8.240 nan 0.000 0.540 571 H N 0.018 118.992 119.070 -0.160 0.000 2.524 571 H HA 0.101 4.703 4.556 0.077 0.000 0.282 571 H C 2.217 177.488 175.328 -0.095 0.000 1.016 571 H CA 0.993 56.972 56.048 -0.115 0.000 1.270 571 H CB -0.204 29.505 29.762 -0.088 0.000 1.394 571 H HN 0.569 nan 8.280 nan 0.000 0.568 572 S N -0.484 115.212 115.700 -0.006 0.000 2.558 572 S HA 0.298 4.814 4.470 0.076 0.000 0.217 572 S C 1.044 175.633 174.600 -0.018 0.000 0.975 572 S CA 0.444 58.644 58.200 -0.001 0.000 0.912 572 S CB 0.509 63.704 63.200 -0.008 0.000 0.776 572 S HN 0.802 nan 8.310 nan 0.000 0.526 573 G N 0.602 109.348 108.800 -0.090 0.000 2.343 573 G HA2 0.080 4.086 3.960 0.076 0.000 0.465 573 G HA3 0.080 4.086 3.960 0.076 0.000 0.465 573 G C -1.642 173.150 174.900 -0.181 0.000 1.282 573 G CA -0.908 44.086 45.100 -0.177 0.000 0.996 573 G HN 0.269 nan 8.290 nan 0.000 0.521 574 L N 0.331 121.405 121.223 -0.248 0.000 2.325 574 L HA 0.874 5.260 4.340 0.076 0.000 0.278 574 L C 0.579 177.322 176.870 -0.212 0.000 1.023 574 L CA 0.036 54.753 54.840 -0.205 0.000 0.811 574 L CB 1.757 43.648 42.059 -0.279 0.000 1.249 574 L HN 1.435 nan 8.230 nan 0.000 0.431 575 G N 5.202 113.964 108.800 -0.063 0.000 2.687 575 G HA2 0.569 4.575 3.960 0.076 0.000 0.301 575 G HA3 0.569 4.575 3.960 0.076 0.000 0.301 575 G C -2.048 172.901 174.900 0.081 0.000 1.416 575 G CA -0.406 44.700 45.100 0.011 0.000 1.005 575 G HN 0.581 nan 8.290 nan 0.000 0.509 576 L N 2.432 123.728 121.223 0.121 0.000 2.491 576 L HA 0.548 4.934 4.340 0.076 0.000 0.267 576 L C -0.584 176.358 176.870 0.121 0.000 0.971 576 L CA -0.707 54.217 54.840 0.141 0.000 0.857 576 L CB 1.766 43.968 42.059 0.238 0.000 1.226 576 L HN 0.556 nan 8.230 nan 0.000 0.408 577 R N 5.098 125.634 120.500 0.060 0.000 2.532 577 R HA 0.820 5.206 4.340 0.076 0.000 0.295 577 R C -0.602 175.697 176.300 -0.002 0.000 0.968 577 R CA -0.475 55.640 56.100 0.025 0.000 0.916 577 R CB 2.215 32.520 30.300 0.008 0.000 1.124 577 R HN 0.626 nan 8.270 nan 0.000 0.463 578 M N -0.756 118.836 119.600 -0.014 0.000 2.721 578 M HA 0.648 5.174 4.480 0.076 0.000 0.271 578 M C -1.381 174.907 176.300 -0.019 0.000 1.259 578 M CA -1.000 54.285 55.300 -0.024 0.000 0.835 578 M CB 2.494 35.072 32.600 -0.036 0.000 1.689 578 M HN 0.351 nan 8.290 nan 0.000 0.470 579 E N 0.584 120.776 120.200 -0.013 0.000 2.390 579 E HA 0.768 5.164 4.350 0.076 0.000 0.277 579 E C -2.313 174.295 176.600 0.012 0.000 0.939 579 E CA -0.523 55.873 56.400 -0.007 0.000 0.769 579 E CB 2.310 31.998 29.700 -0.020 0.000 1.251 579 E HN 0.833 nan 8.360 nan 0.000 0.450 580 L N 2.872 124.108 121.223 0.021 0.000 2.331 580 L HA 0.580 4.966 4.340 0.076 0.000 0.275 580 L C -0.498 176.381 176.870 0.016 0.000 1.022 580 L CA -0.992 53.873 54.840 0.042 0.000 0.812 580 L CB 1.109 43.208 42.059 0.065 0.000 1.257 580 L HN 0.445 nan 8.230 nan 0.000 0.435 581 L N 1.683 122.910 121.223 0.006 0.000 2.322 581 L HA 0.882 5.267 4.340 0.076 0.000 0.281 581 L C 0.304 177.169 176.870 -0.008 0.000 1.014 581 L CA -0.240 54.593 54.840 -0.012 0.000 0.815 581 L CB 1.673 43.717 42.059 -0.024 0.000 1.247 581 L HN 0.834 nan 8.230 nan 0.000 0.421 582 G N 1.086 109.887 108.800 0.002 0.000 2.392 582 G HA2 0.464 4.469 3.960 0.076 0.000 0.260 582 G HA3 0.464 4.469 3.960 0.076 0.000 0.260 582 G C -1.402 173.504 174.900 0.009 0.000 1.226 582 G CA 0.145 45.251 45.100 0.010 0.000 0.913 582 G HN 0.967 nan 8.290 nan 0.000 0.483 583 c N -2.050 116.556 118.600 0.010 0.000 3.260 583 c HA 0.885 5.501 4.570 0.076 0.000 0.366 583 c C -1.177 172.916 174.090 0.004 0.000 1.537 583 c CA -0.635 55.697 56.329 0.006 0.000 1.160 583 c CB 1.088 43.603 42.510 0.009 0.000 1.760 583 c HN 1.157 nan 8.230 nan 0.000 0.432 584 E N 0.153 120.353 120.200 0.001 0.000 2.256 584 E HA 0.662 5.058 4.350 0.076 0.000 0.267 584 E C -1.208 175.393 176.600 0.001 0.000 0.892 584 E CA -0.579 55.820 56.400 -0.001 0.000 0.775 584 E CB 2.334 32.031 29.700 -0.005 0.000 1.207 584 E HN 0.639 nan 8.360 nan 0.000 0.420 585 V N 3.356 123.270 119.914 0.001 0.000 2.583 585 V HA 0.193 4.359 4.120 0.076 0.000 0.287 585 V C -0.029 176.065 176.094 0.000 0.000 1.051 585 V CA 0.317 62.618 62.300 0.002 0.000 1.010 585 V CB 1.058 32.883 31.823 0.002 0.000 0.988 585 V HN 0.695 nan 8.190 nan 0.000 0.478 586 E N 0.000 120.201 120.200 0.001 0.000 2.725 586 E HA 0.000 4.396 4.350 0.076 0.000 0.291 586 E CA 0.000 56.400 56.400 0.000 0.000 0.976 586 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 586 E HN 0.000 nan 8.360 nan 0.000 0.440