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 3hf9_1_q DATA FIRST_RESID 310 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AXXXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALL 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 310 E HA 0.000 nan 4.350 nan 0.000 0.291 310 E C 0.000 176.618 176.600 0.030 0.000 1.382 310 E CA 0.000 56.414 56.400 0.023 0.000 0.976 310 E CB 0.000 29.710 29.700 0.016 0.000 0.812 311 Q N 0.348 120.162 119.800 0.025 0.000 2.431 311 Q HA 0.194 4.534 4.340 0.000 0.000 0.210 311 Q C 1.467 177.481 176.000 0.022 0.000 0.958 311 Q CA 0.762 56.581 55.803 0.028 0.000 0.957 311 Q CB -0.112 28.639 28.738 0.022 0.000 1.007 311 Q HN 0.488 nan 8.270 nan 0.000 0.511 312 A N 0.653 123.483 122.820 0.016 0.000 1.825 312 A HA -0.214 4.106 4.320 0.000 0.000 0.214 312 A C 1.889 179.473 177.584 0.001 0.000 1.206 312 A CA 1.246 53.283 52.037 0.001 0.000 0.609 312 A CB -0.456 18.541 19.000 -0.006 0.000 0.851 312 A HN 0.464 nan 8.150 nan 0.000 0.445 313 M N -0.520 119.096 119.600 0.026 0.000 2.337 313 M HA -0.145 4.335 4.480 0.000 0.000 0.261 313 M C 1.983 178.370 176.300 0.145 0.000 1.067 313 M CA 1.410 56.755 55.300 0.075 0.000 1.074 313 M CB -0.214 32.465 32.600 0.131 0.000 1.395 313 M HN 0.402 nan 8.290 nan 0.000 0.431 314 R N -1.418 119.142 120.500 0.100 0.000 2.140 314 R HA -0.003 4.337 4.340 0.000 0.000 0.213 314 R C 2.081 178.428 176.300 0.077 0.000 1.059 314 R CA 0.899 57.064 56.100 0.108 0.000 1.000 314 R CB -0.233 30.112 30.300 0.074 0.000 0.910 314 R HN 0.464 nan 8.270 nan 0.000 0.455 315 E N 1.303 121.527 120.200 0.039 0.000 2.038 315 E HA -0.214 4.136 4.350 0.000 0.000 0.195 315 E C 1.896 178.498 176.600 0.003 0.000 1.000 315 E CA 1.344 57.752 56.400 0.013 0.000 0.803 315 E CB 0.168 29.864 29.700 -0.006 0.000 0.750 315 E HN 0.232 nan 8.360 nan 0.000 0.448 316 R N -0.016 120.472 120.500 -0.020 0.000 2.083 316 R HA -0.111 4.229 4.340 0.000 0.000 0.237 316 R C 2.667 179.002 176.300 0.058 0.000 1.137 316 R CA 1.398 57.458 56.100 -0.068 0.000 0.951 316 R CB -0.585 29.529 30.300 -0.309 0.000 0.851 316 R HN 0.044 nan 8.270 nan 0.000 0.434 317 S N 0.269 116.109 115.700 0.234 0.000 2.419 317 S HA -0.146 4.324 4.470 0.000 0.000 0.235 317 S C 1.707 176.328 174.600 0.034 0.000 1.019 317 S CA 1.194 59.568 58.200 0.290 0.000 0.982 317 S CB -0.059 63.365 63.200 0.373 0.000 0.789 317 S HN 0.233 nan 8.310 nan 0.000 0.490 318 E N 0.772 120.988 120.200 0.027 0.000 2.042 318 E HA -0.002 4.348 4.350 0.000 0.000 0.189 318 E C 2.080 178.649 176.600 -0.052 0.000 0.974 318 E CA 0.626 57.022 56.400 -0.008 0.000 0.806 318 E CB -0.845 28.862 29.700 0.011 0.000 0.769 318 E HN 0.455 nan 8.360 nan 0.000 0.451 319 L N 1.247 122.440 121.223 -0.049 0.000 1.997 319 L HA -0.265 4.075 4.340 0.000 0.000 0.216 319 L C 2.177 178.989 176.870 -0.096 0.000 1.074 319 L CA 2.562 57.368 54.840 -0.057 0.000 0.763 319 L CB -0.764 41.267 42.059 -0.047 0.000 0.890 319 L HN 0.095 nan 8.230 nan 0.000 0.434 320 A N -0.610 122.102 122.820 -0.180 0.000 1.835 320 A HA -0.266 4.054 4.320 0.000 0.000 0.215 320 A C 2.545 179.941 177.584 -0.313 0.000 1.199 320 A CA 1.946 53.791 52.037 -0.321 0.000 0.615 320 A CB -0.827 17.741 19.000 -0.719 0.000 0.838 320 A HN 0.502 nan 8.150 nan 0.000 0.444 321 R N -0.218 120.066 120.500 -0.360 0.000 2.159 321 R HA -0.141 4.199 4.340 0.000 0.000 0.237 321 R C 2.061 178.334 176.300 -0.045 0.000 1.131 321 R CA 1.693 57.713 56.100 -0.132 0.000 0.982 321 R CB -0.184 30.109 30.300 -0.011 0.000 0.868 321 R HN 0.573 nan 8.270 nan 0.000 0.453 322 K N -1.097 119.271 120.400 -0.053 0.000 1.991 322 K HA -0.037 4.283 4.320 0.000 0.000 0.207 322 K C 2.076 178.668 176.600 -0.013 0.000 1.045 322 K CA 1.242 57.516 56.287 -0.021 0.000 0.937 322 K CB -0.357 32.131 32.500 -0.019 0.000 0.720 322 K HN 0.269 nan 8.250 nan 0.000 0.438 323 G N 1.695 110.482 108.800 -0.022 0.000 2.469 323 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 323 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 323 G C 1.490 176.400 174.900 0.016 0.000 1.136 323 G CA 0.879 45.978 45.100 -0.002 0.000 0.759 323 G HN 0.164 nan 8.290 nan 0.000 0.562 324 I N 1.091 121.669 120.570 0.013 0.000 2.353 324 I HA -0.064 4.106 4.170 0.000 0.000 0.248 324 I C 3.079 179.215 176.117 0.032 0.000 1.119 324 I CA 0.829 62.151 61.300 0.036 0.000 1.417 324 I CB -0.137 37.896 38.000 0.055 0.000 1.078 324 I HN 0.221 nan 8.210 nan 0.000 0.421 325 A N 0.683 123.517 122.820 0.025 0.000 2.209 325 A HA -0.061 4.259 4.320 0.000 0.000 0.212 325 A C 2.114 179.711 177.584 0.021 0.000 1.158 325 A CA 0.911 52.962 52.037 0.024 0.000 0.742 325 A CB -0.482 18.531 19.000 0.021 0.000 0.790 325 A HN 0.367 nan 8.150 nan 0.000 0.472 326 R N -0.955 119.558 120.500 0.023 0.000 2.334 326 R HA 0.387 4.727 4.340 0.000 0.000 0.212 326 R C 0.730 177.049 176.300 0.031 0.000 0.897 326 R CA 0.472 56.586 56.100 0.023 0.000 1.056 326 R CB 0.299 30.611 30.300 0.020 0.000 1.046 326 R HN 0.403 nan 8.270 nan 0.000 0.513 327 A N 1.164 124.007 122.820 0.038 0.000 2.256 327 A HA 0.403 4.723 4.320 0.000 0.000 0.318 327 A C -0.328 177.278 177.584 0.037 0.000 1.103 327 A CA -0.692 51.374 52.037 0.050 0.000 0.860 327 A CB 0.592 19.635 19.000 0.070 0.000 1.182 327 A HN -0.078 nan 8.150 nan 0.000 0.501 328 K N 0.981 121.406 120.400 0.042 0.000 2.414 328 K HA 0.219 4.539 4.320 0.000 0.000 0.272 328 K C 0.051 176.660 176.600 0.016 0.000 0.993 328 K CA 0.234 56.540 56.287 0.031 0.000 0.964 328 K CB 0.364 32.888 32.500 0.040 0.000 0.925 328 K HN 0.579 nan 8.250 nan 0.000 0.487 329 S N 0.663 116.371 115.700 0.014 0.000 2.610 329 S HA 0.423 4.893 4.470 0.000 0.000 0.273 329 S C -0.054 174.550 174.600 0.007 0.000 1.274 329 S CA -0.869 57.335 58.200 0.008 0.000 1.023 329 S CB 1.167 64.374 63.200 0.011 0.000 0.962 329 S HN 0.305 nan 8.310 nan 0.000 0.523 330 V N 2.221 122.137 119.914 0.003 0.000 2.841 330 V HA 0.591 4.712 4.120 0.000 0.000 0.310 330 V C -0.772 175.345 176.094 0.037 0.000 1.090 330 V CA -0.656 61.654 62.300 0.016 0.000 0.930 330 V CB 2.109 33.922 31.823 -0.018 0.000 1.014 330 V HN 0.648 nan 8.190 nan 0.000 0.425 331 V N 2.392 122.345 119.914 0.066 0.000 2.709 331 V HA 0.907 5.027 4.120 0.000 0.000 0.308 331 V C -0.150 175.991 176.094 0.078 0.000 1.062 331 V CA -0.438 61.899 62.300 0.062 0.000 0.901 331 V CB 2.013 33.853 31.823 0.029 0.000 1.003 331 V HN 1.085 nan 8.190 nan 0.000 0.425 332 A N 6.103 128.943 122.820 0.033 0.000 2.343 332 A HA 0.947 5.267 4.320 0.000 0.000 0.308 332 A C -1.003 176.532 177.584 -0.082 0.000 1.092 332 A CA -0.508 51.460 52.037 -0.116 0.000 0.751 332 A CB 1.309 20.229 19.000 -0.134 0.000 1.203 332 A HN 1.132 nan 8.150 nan 0.000 0.452 333 L N 0.362 121.525 121.223 -0.101 0.000 2.409 333 L HA 0.984 5.324 4.340 0.000 0.000 0.262 333 L C -0.171 176.717 176.870 0.031 0.000 0.992 333 L CA -0.986 53.857 54.840 0.004 0.000 0.817 333 L CB 2.024 44.118 42.059 0.058 0.000 1.350 333 L HN 0.753 nan 8.230 nan 0.000 0.411 334 A N 2.493 125.370 122.820 0.095 0.000 2.409 334 A HA 0.585 4.906 4.320 0.000 0.000 0.262 334 A C -0.861 176.864 177.584 0.235 0.000 1.113 334 A CA -0.152 51.940 52.037 0.091 0.000 0.790 334 A CB 0.020 19.071 19.000 0.085 0.000 1.046 334 A HN 0.846 nan 8.150 nan 0.000 0.496 335 Y N -0.125 120.216 120.300 0.068 0.000 2.634 335 Y HA 0.662 5.212 4.550 0.000 0.000 0.340 335 Y C 0.826 176.743 175.900 0.027 0.000 1.058 335 Y CA -0.739 57.393 58.100 0.054 0.000 1.081 335 Y CB 1.036 39.513 38.460 0.028 0.000 1.295 335 Y HN 0.646 nan 8.280 nan 0.000 0.487 336 A N 1.613 124.660 122.820 0.377 0.000 1.908 336 A HA -0.005 4.315 4.320 0.000 0.000 0.218 336 A C 2.030 179.659 177.584 0.075 0.000 1.181 336 A CA 2.253 54.398 52.037 0.180 0.000 0.627 336 A CB -1.664 17.439 19.000 0.172 0.000 0.818 336 A HN 1.248 nan 8.150 nan 0.000 0.445 337 G N -1.427 107.629 108.800 0.427 0.000 2.418 337 G HA2 0.344 4.304 3.960 0.000 0.000 0.217 337 G HA3 0.344 4.304 3.960 0.000 0.000 0.217 337 G C 0.787 175.379 174.900 -0.514 0.000 1.158 337 G CA 1.284 46.596 45.100 0.353 0.000 0.771 337 G HN 1.495 nan 8.290 nan 0.000 0.545 338 G N -2.127 105.598 108.800 -1.791 0.000 2.317 338 G HA2 0.379 4.339 3.960 0.000 0.000 0.293 338 G HA3 0.379 4.339 3.960 0.000 0.000 0.293 338 G C -1.393 172.854 174.900 -1.090 0.000 1.287 338 G CA -0.211 44.308 45.100 -0.969 0.000 0.850 338 G HN 0.438 nan 8.290 nan 0.000 0.515 339 V N 0.307 119.961 119.914 -0.433 0.000 2.811 339 V HA 0.530 4.650 4.120 0.000 0.000 0.302 339 V C 0.127 176.120 176.094 -0.169 0.000 1.063 339 V CA -0.159 61.966 62.300 -0.290 0.000 1.088 339 V CB 1.297 32.946 31.823 -0.290 0.000 0.982 339 V HN 0.817 nan 8.190 nan 0.000 0.485 340 L N 4.921 126.066 121.223 -0.130 0.000 2.341 340 L HA 0.657 4.997 4.340 0.000 0.000 0.278 340 L C -1.126 175.579 176.870 -0.274 0.000 1.005 340 L CA 0.019 54.840 54.840 -0.032 0.000 0.818 340 L CB 1.415 43.569 42.059 0.159 0.000 1.259 340 L HN 0.422 nan 8.230 nan 0.000 0.418 341 F N 4.772 124.774 119.950 0.087 0.000 2.444 341 F HA 0.686 5.213 4.527 0.000 0.000 0.342 341 F C -0.262 175.569 175.800 0.052 0.000 1.121 341 F CA -0.688 57.354 58.000 0.071 0.000 0.997 341 F CB 1.992 41.051 39.000 0.098 0.000 1.130 341 F HN 0.136 nan 8.300 nan 0.000 0.454 342 V N 3.006 123.041 119.914 0.202 0.000 2.525 342 V HA 0.842 4.962 4.120 0.000 0.000 0.299 342 V C -0.585 175.573 176.094 0.105 0.000 1.034 342 V CA -0.830 61.545 62.300 0.126 0.000 0.863 342 V CB 1.467 33.331 31.823 0.069 0.000 0.999 342 V HN 0.887 nan 8.190 nan 0.000 0.423 343 A N 3.708 126.584 122.820 0.093 0.000 2.414 343 A HA 0.825 5.145 4.320 0.000 0.000 0.306 343 A C -0.298 177.317 177.584 0.053 0.000 1.054 343 A CA -0.761 51.315 52.037 0.065 0.000 0.724 343 A CB 1.244 20.280 19.000 0.060 0.000 1.267 343 A HN 0.980 nan 8.150 nan 0.000 0.418 344 E N 1.598 121.821 120.200 0.039 0.000 2.290 344 E HA 0.394 4.744 4.350 0.000 0.000 0.277 344 E C -0.684 175.940 176.600 0.041 0.000 1.035 344 E CA -0.449 55.972 56.400 0.034 0.000 0.873 344 E CB 0.670 30.385 29.700 0.025 0.000 1.029 344 E HN 0.389 nan 8.360 nan 0.000 0.419 345 N N 4.560 123.284 118.700 0.041 0.000 2.599 345 N HA 0.152 4.892 4.740 0.000 0.000 0.283 345 N C -2.291 173.237 175.510 0.030 0.000 1.160 345 N CA -1.959 51.117 53.050 0.044 0.000 0.869 345 N CB 1.748 40.273 38.487 0.063 0.000 1.448 345 N HN 0.280 nan 8.380 nan 0.000 0.535 346 P HA -0.059 nan 4.420 nan 0.000 0.214 346 P C 0.566 177.867 177.300 0.002 0.000 1.162 346 P CA 0.572 63.677 63.100 0.009 0.000 0.874 346 P CB 0.032 31.735 31.700 0.004 0.000 0.784 347 S N 0.652 116.346 115.700 -0.010 0.000 2.558 347 S HA -0.055 4.416 4.470 0.000 0.000 0.291 347 S C 1.360 175.954 174.600 -0.010 0.000 1.306 347 S CA -0.241 57.943 58.200 -0.027 0.000 1.056 347 S CB 0.196 63.355 63.200 -0.069 0.000 0.836 347 S HN 0.250 nan 8.310 nan 0.000 0.504 348 R N 1.709 122.202 120.500 -0.011 0.000 2.365 348 R HA 0.175 4.515 4.340 0.000 0.000 0.223 348 R C 0.945 177.249 176.300 0.006 0.000 0.899 348 R CA 0.691 56.794 56.100 0.005 0.000 1.059 348 R CB -0.223 30.080 30.300 0.005 0.000 1.086 348 R HN 0.637 nan 8.270 nan 0.000 0.522 349 S N 0.160 115.849 115.700 -0.018 0.000 2.549 349 S HA 0.311 4.781 4.470 0.000 0.000 0.225 349 S C 0.565 175.142 174.600 -0.039 0.000 1.039 349 S CA -0.557 57.632 58.200 -0.018 0.000 0.942 349 S CB 0.267 63.449 63.200 -0.030 0.000 0.881 349 S HN 0.086 nan 8.310 nan 0.000 0.503 350 L N 2.559 123.720 121.223 -0.103 0.000 2.282 350 L HA 0.518 4.858 4.340 0.000 0.000 0.288 350 L C -0.429 176.453 176.870 0.020 0.000 1.033 350 L CA -0.348 54.359 54.840 -0.222 0.000 0.807 350 L CB 1.337 43.038 42.059 -0.597 0.000 1.209 350 L HN 0.169 nan 8.230 nan 0.000 0.423 351 Q N 2.754 122.714 119.800 0.267 0.000 2.337 351 Q HA 0.357 4.697 4.340 0.000 0.000 0.266 351 Q C -0.342 175.983 176.000 0.541 0.000 1.023 351 Q CA -0.715 55.288 55.803 0.334 0.000 0.829 351 Q CB 2.904 31.794 28.738 0.254 0.000 1.306 351 Q HN 0.496 nan 8.270 nan 0.000 0.449 352 K N 0.979 121.605 120.400 0.376 0.000 2.354 352 K HA 0.313 4.633 4.320 0.000 0.000 0.194 352 K C 0.164 176.846 176.600 0.137 0.000 1.038 352 K CA 0.424 56.872 56.287 0.269 0.000 1.052 352 K CB 0.779 33.320 32.500 0.068 0.000 0.861 352 K HN 0.472 nan 8.250 nan 0.000 0.535 353 I N 0.109 120.785 120.570 0.177 0.000 2.569 353 I HA 0.254 4.424 4.170 0.000 0.000 0.296 353 I C -0.525 175.696 176.117 0.173 0.000 1.028 353 I CA -0.797 60.558 61.300 0.092 0.000 1.082 353 I CB 2.136 40.173 38.000 0.062 0.000 1.264 353 I HN -0.158 nan 8.210 nan 0.000 0.429 354 S N 3.603 119.335 115.700 0.055 0.000 2.588 354 S HA 0.286 4.756 4.470 0.000 0.000 0.269 354 S C -1.215 172.906 174.600 -0.799 0.000 1.157 354 S CA -0.700 57.329 58.200 -0.284 0.000 0.824 354 S CB 1.890 65.017 63.200 -0.121 0.000 1.126 354 S HN 0.704 nan 8.310 nan 0.000 0.464 355 E N 1.657 121.085 120.200 -1.286 0.000 2.373 355 E HA 0.371 4.721 4.350 0.000 0.000 0.263 355 E C 0.029 176.449 176.600 -0.299 0.000 1.073 355 E CA -0.281 55.599 56.400 -0.868 0.000 0.894 355 E CB 0.593 29.878 29.700 -0.692 0.000 1.008 355 E HN 0.643 nan 8.360 nan 0.000 0.420 356 L N 2.479 123.660 121.223 -0.069 0.000 2.588 356 L HA 0.271 4.611 4.340 0.000 0.000 0.194 356 L C -0.009 176.980 176.870 0.198 0.000 1.070 356 L CA -0.094 54.781 54.840 0.058 0.000 0.852 356 L CB 0.416 42.564 42.059 0.148 0.000 1.199 356 L HN 0.588 nan 8.230 nan 0.000 0.486 357 Y N -0.529 119.792 120.300 0.035 0.000 2.889 357 Y HA 0.176 4.726 4.550 0.000 0.000 0.317 357 Y C 0.569 176.509 175.900 0.067 0.000 1.414 357 Y CA -1.001 57.130 58.100 0.050 0.000 1.091 357 Y CB 0.694 39.196 38.460 0.069 0.000 1.358 357 Y HN -0.059 nan 8.280 nan 0.000 0.487 358 D N 0.202 120.553 120.400 -0.082 0.000 2.205 358 D HA -0.199 4.441 4.640 0.000 0.000 0.190 358 D C 1.363 177.706 176.300 0.070 0.000 1.002 358 D CA 1.981 55.960 54.000 -0.035 0.000 0.848 358 D CB 0.030 40.830 40.800 0.000 0.000 0.975 358 D HN 0.428 nan 8.370 nan 0.000 0.449 359 R N 0.024 120.568 120.500 0.073 0.000 2.334 359 R HA 0.178 4.518 4.340 0.000 0.000 0.216 359 R C 0.390 176.767 176.300 0.129 0.000 0.905 359 R CA -0.046 56.077 56.100 0.037 0.000 1.064 359 R CB 0.727 30.921 30.300 -0.178 0.000 1.046 359 R HN 0.170 nan 8.270 nan 0.000 0.508 360 V N -0.552 119.479 119.914 0.195 0.000 2.495 360 V HA 0.831 4.951 4.120 0.000 0.000 0.298 360 V C -0.284 175.973 176.094 0.271 0.000 1.031 360 V CA -0.567 61.877 62.300 0.239 0.000 0.871 360 V CB 1.693 33.649 31.823 0.222 0.000 0.988 360 V HN 0.193 nan 8.190 nan 0.000 0.432 361 G N 4.339 113.351 108.800 0.353 0.000 2.735 361 G HA2 0.797 4.757 3.960 0.000 0.000 0.301 361 G HA3 0.797 4.757 3.960 0.000 0.000 0.301 361 G C -1.608 173.469 174.900 0.295 0.000 1.279 361 G CA -0.738 44.552 45.100 0.317 0.000 1.019 361 G HN 1.294 nan 8.290 nan 0.000 0.497 362 F N -0.077 119.779 119.950 -0.155 0.000 2.604 362 F HA 0.723 5.250 4.527 0.000 0.000 0.316 362 F C -0.672 174.937 175.800 -0.318 0.000 1.136 362 F CA -0.964 56.958 58.000 -0.130 0.000 0.989 362 F CB 1.617 40.588 39.000 -0.049 0.000 1.258 362 F HN 0.817 nan 8.300 nan 0.000 0.451 363 A N 4.124 126.473 122.820 -0.784 0.000 2.449 363 A HA 1.011 5.331 4.320 0.000 0.000 0.302 363 A C -1.674 175.374 177.584 -0.893 0.000 1.048 363 A CA -0.148 51.481 52.037 -0.681 0.000 0.708 363 A CB 1.401 20.244 19.000 -0.261 0.000 1.274 363 A HN 1.783 nan 8.150 nan 0.000 0.410 364 A N 0.396 122.728 122.820 -0.814 0.000 2.515 364 A HA 0.994 5.314 4.320 0.000 0.000 0.296 364 A C -0.391 176.731 177.584 -0.771 0.000 1.094 364 A CA -0.055 51.483 52.037 -0.832 0.000 0.718 364 A CB 1.528 19.962 19.000 -0.943 0.000 1.307 364 A HN 2.531 nan 8.150 nan 0.000 0.408 365 A N -0.307 122.190 122.820 -0.538 0.000 2.435 365 A HA 1.009 5.330 4.320 0.000 0.000 0.304 365 A C 0.294 177.788 177.584 -0.149 0.000 1.064 365 A CA 0.213 52.049 52.037 -0.334 0.000 0.727 365 A CB 1.292 20.202 19.000 -0.149 0.000 1.284 365 A HN 2.851 nan 8.150 nan 0.000 0.415 366 G N 0.519 109.343 108.800 0.041 0.000 2.236 366 G HA2 0.127 4.087 3.960 0.000 0.000 0.231 366 G HA3 0.127 4.087 3.960 0.000 0.000 0.231 366 G C -0.677 174.426 174.900 0.339 0.000 1.334 366 G CA -0.325 44.882 45.100 0.178 0.000 1.137 366 G HN 0.811 nan 8.290 nan 0.000 0.482 367 K N 0.475 121.041 120.400 0.275 0.000 2.312 367 K HA 0.462 4.782 4.320 0.000 0.000 0.287 367 K C 1.080 177.749 176.600 0.116 0.000 1.062 367 K CA -0.459 55.934 56.287 0.175 0.000 0.934 367 K CB 0.478 32.995 32.500 0.029 0.000 1.027 367 K HN 0.386 nan 8.250 nan 0.000 0.478 368 F N 5.559 125.429 119.950 -0.133 0.000 2.026 368 F HA -0.335 4.192 4.527 0.000 0.000 0.296 368 F C 2.100 177.506 175.800 -0.656 0.000 1.133 368 F CA 2.393 59.997 58.000 -0.659 0.000 1.188 368 F CB -0.283 38.514 39.000 -0.339 0.000 0.968 368 F HN 0.772 nan 8.300 nan 0.000 0.476 369 N N 0.520 119.055 118.700 -0.276 0.000 2.182 369 N HA -0.276 4.464 4.740 0.000 0.000 0.192 369 N C 1.423 176.676 175.510 -0.427 0.000 1.007 369 N CA 2.223 55.078 53.050 -0.325 0.000 0.873 369 N CB -0.935 37.481 38.487 -0.118 0.000 0.998 369 N HN 0.592 nan 8.380 nan 0.000 0.436 370 E N 0.042 119.978 120.200 -0.440 0.000 2.042 370 E HA -0.056 4.294 4.350 0.000 0.000 0.189 370 E C 1.926 178.432 176.600 -0.155 0.000 0.974 370 E CA 1.083 57.195 56.400 -0.479 0.000 0.806 370 E CB -0.324 28.903 29.700 -0.788 0.000 0.769 370 E HN 0.564 nan 8.360 nan 0.000 0.451 371 F N 1.538 121.421 119.950 -0.111 0.000 2.259 371 F HA 0.011 4.538 4.527 0.000 0.000 0.298 371 F C 1.646 177.409 175.800 -0.062 0.000 1.088 371 F CA 1.114 59.122 58.000 0.013 0.000 1.358 371 F CB -0.603 38.429 39.000 0.053 0.000 1.040 371 F HN -0.111 nan 8.300 nan 0.000 0.505 372 D N 0.891 120.807 120.400 -0.807 0.000 2.084 372 D HA -0.263 4.377 4.640 0.000 0.000 0.194 372 D C 2.054 178.180 176.300 -0.291 0.000 0.990 372 D CA 1.893 55.498 54.000 -0.657 0.000 0.826 372 D CB -0.415 39.628 40.800 -1.262 0.000 0.971 372 D HN 0.275 nan 8.370 nan 0.000 0.453 373 N N -0.526 118.028 118.700 -0.244 0.000 2.111 373 N HA -0.201 4.540 4.740 0.000 0.000 0.197 373 N C 1.795 177.327 175.510 0.037 0.000 1.011 373 N CA 1.465 54.478 53.050 -0.061 0.000 0.880 373 N CB -0.307 38.194 38.487 0.022 0.000 1.031 373 N HN 0.291 nan 8.380 nan 0.000 0.444 374 L N -0.318 120.979 121.223 0.124 0.000 2.109 374 L HA -0.066 4.274 4.340 0.000 0.000 0.207 374 L C 2.651 179.613 176.870 0.153 0.000 1.086 374 L CA 0.873 55.852 54.840 0.232 0.000 0.760 374 L CB -0.471 41.771 42.059 0.305 0.000 0.910 374 L HN 0.279 nan 8.230 nan 0.000 0.437 375 R N 0.576 121.000 120.500 -0.127 0.000 2.103 375 R HA -0.193 4.147 4.340 0.000 0.000 0.242 375 R C 2.458 178.617 176.300 -0.235 0.000 1.142 375 R CA 1.588 57.359 56.100 -0.548 0.000 0.960 375 R CB -0.072 29.789 30.300 -0.731 0.000 0.858 375 R HN 0.304 nan 8.270 nan 0.000 0.439 376 R N -0.732 119.689 120.500 -0.132 0.000 2.070 376 R HA -0.068 4.272 4.340 0.000 0.000 0.233 376 R C 2.455 178.738 176.300 -0.027 0.000 1.137 376 R CA 1.346 57.401 56.100 -0.076 0.000 0.945 376 R CB -0.683 29.582 30.300 -0.059 0.000 0.845 376 R HN 0.400 nan 8.270 nan 0.000 0.430 377 G N 0.358 109.162 108.800 0.007 0.000 2.469 377 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 377 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 377 G C 1.463 176.361 174.900 -0.003 0.000 1.136 377 G CA 1.045 46.156 45.100 0.018 0.000 0.759 377 G HN 0.475 nan 8.290 nan 0.000 0.562 378 G N 0.974 109.764 108.800 -0.016 0.000 2.414 378 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 378 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 378 G C 1.771 176.684 174.900 0.023 0.000 1.188 378 G CA 0.757 45.802 45.100 -0.093 0.000 0.783 378 G HN 0.429 nan 8.290 nan 0.000 0.537 379 I N 0.101 120.674 120.570 0.005 0.000 2.163 379 I HA -0.235 3.935 4.170 0.000 0.000 0.243 379 I C 3.057 179.209 176.117 0.059 0.000 1.085 379 I CA 1.106 62.428 61.300 0.036 0.000 1.347 379 I CB -0.268 37.723 38.000 -0.014 0.000 1.044 379 I HN 0.137 nan 8.210 nan 0.000 0.408 380 Q N 0.321 120.145 119.800 0.040 0.000 2.029 380 Q HA -0.282 4.058 4.340 0.000 0.000 0.209 380 Q C 2.221 178.256 176.000 0.057 0.000 0.999 380 Q CA 2.331 58.158 55.803 0.040 0.000 0.857 380 Q CB -0.720 28.040 28.738 0.036 0.000 0.926 380 Q HN 0.507 nan 8.270 nan 0.000 0.415 381 F N 0.666 120.571 119.950 -0.076 0.000 2.046 381 F HA -0.258 4.269 4.527 0.000 0.000 0.297 381 F C 2.213 177.953 175.800 -0.101 0.000 1.123 381 F CA 1.947 59.890 58.000 -0.094 0.000 1.199 381 F CB -0.514 38.395 39.000 -0.151 0.000 0.972 381 F HN 0.097 nan 8.300 nan 0.000 0.474 382 A N 0.083 122.938 122.820 0.058 0.000 1.892 382 A HA -0.258 4.063 4.320 0.000 0.000 0.218 382 A C 2.068 179.495 177.584 -0.262 0.000 1.188 382 A CA 2.185 54.112 52.037 -0.184 0.000 0.631 382 A CB -1.246 17.717 19.000 -0.060 0.000 0.822 382 A HN 0.522 nan 8.150 nan 0.000 0.447 383 D N -0.927 119.491 120.400 0.030 0.000 2.117 383 D HA -0.094 4.546 4.640 0.000 0.000 0.197 383 D C 2.061 178.389 176.300 0.045 0.000 0.987 383 D CA 1.775 55.880 54.000 0.175 0.000 0.829 383 D CB -0.495 40.388 40.800 0.137 0.000 0.961 383 D HN 0.406 nan 8.370 nan 0.000 0.460 384 T N 1.161 115.673 114.554 -0.070 0.000 2.684 384 T HA -0.144 4.206 4.350 0.000 0.000 0.267 384 T C 1.947 176.591 174.700 -0.093 0.000 1.036 384 T CA 0.917 62.966 62.100 -0.086 0.000 1.148 384 T CB 0.096 68.873 68.868 -0.153 0.000 0.863 384 T HN 0.079 nan 8.240 nan 0.000 0.436 385 R N 0.638 120.964 120.500 -0.289 0.000 2.073 385 R HA -0.006 4.334 4.340 0.000 0.000 0.234 385 R C 2.841 179.143 176.300 0.003 0.000 1.134 385 R CA 1.511 57.498 56.100 -0.188 0.000 0.952 385 R CB -1.360 28.661 30.300 -0.465 0.000 0.850 385 R HN 0.500 nan 8.270 nan 0.000 0.433 386 G N -0.152 108.604 108.800 -0.074 0.000 2.442 386 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 386 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 386 G C 1.395 176.406 174.900 0.185 0.000 1.141 386 G CA 0.657 45.819 45.100 0.104 0.000 0.763 386 G HN 0.344 nan 8.290 nan 0.000 0.554 387 Y N 1.559 121.881 120.300 0.036 0.000 2.286 387 Y HA 0.247 4.798 4.550 0.000 0.000 0.293 387 Y C 2.791 178.656 175.900 -0.058 0.000 1.124 387 Y CA 0.952 59.053 58.100 0.002 0.000 1.178 387 Y CB -0.121 38.330 38.460 -0.014 0.000 1.010 387 Y HN 0.219 nan 8.280 nan 0.000 0.536 388 A N -1.907 120.887 122.820 -0.043 0.000 2.169 388 A HA 0.091 4.411 4.320 0.000 0.000 0.212 388 A C 0.555 177.766 177.584 -0.622 0.000 1.153 388 A CA 0.846 52.691 52.037 -0.320 0.000 0.756 388 A CB -0.423 18.411 19.000 -0.277 0.000 0.813 388 A HN 0.550 nan 8.150 nan 0.000 0.471 389 Y N -0.414 119.826 120.300 -0.101 0.000 2.473 389 Y HA 0.362 4.912 4.550 0.000 0.000 0.094 389 Y C -0.275 175.584 175.900 -0.069 0.000 0.933 389 Y CA -0.294 57.755 58.100 -0.084 0.000 1.798 389 Y CB 0.079 38.494 38.460 -0.075 0.000 1.118 389 Y HN 0.281 nan 8.280 nan 0.000 0.223 390 D N -1.167 119.333 120.400 0.167 0.000 2.493 390 D HA 0.378 5.018 4.640 0.000 0.000 0.239 390 D C 0.120 176.495 176.300 0.125 0.000 1.049 390 D CA -0.823 53.232 54.000 0.093 0.000 1.008 390 D CB 1.201 42.038 40.800 0.063 0.000 1.398 390 D HN 0.068 nan 8.370 nan 0.000 0.513 391 R N -0.597 119.998 120.500 0.158 0.000 2.189 391 R HA 0.042 4.382 4.340 0.000 0.000 0.223 391 R C 1.283 177.752 176.300 0.282 0.000 1.092 391 R CA 0.714 56.992 56.100 0.296 0.000 0.989 391 R CB -0.008 30.463 30.300 0.284 0.000 0.876 391 R HN 0.359 nan 8.270 nan 0.000 0.457 392 R N 0.015 120.604 120.500 0.149 0.000 2.310 392 R HA -0.036 4.304 4.340 0.000 0.000 0.202 392 R C 0.958 177.304 176.300 0.076 0.000 0.933 392 R CA 0.447 56.613 56.100 0.110 0.000 1.054 392 R CB 0.097 30.358 30.300 -0.066 0.000 0.985 392 R HN 0.188 nan 8.270 nan 0.000 0.489 393 D N 0.006 120.428 120.400 0.037 0.000 2.277 393 D HA -0.062 4.578 4.640 0.000 0.000 0.208 393 D C -0.017 176.249 176.300 -0.058 0.000 0.962 393 D CA 0.410 54.387 54.000 -0.039 0.000 0.865 393 D CB 0.451 41.193 40.800 -0.098 0.000 0.939 393 D HN -0.165 nan 8.370 nan 0.000 0.510 394 V N 1.513 121.389 119.914 -0.064 0.000 2.455 394 V HA 0.344 4.464 4.120 0.000 0.000 0.273 394 V C 0.479 176.595 176.094 0.036 0.000 1.045 394 V CA 0.185 62.412 62.300 -0.122 0.000 0.976 394 V CB 0.675 32.199 31.823 -0.497 0.000 0.993 394 V HN 0.347 nan 8.190 nan 0.000 0.475 395 T N 1.182 115.753 114.554 0.027 0.000 2.903 395 T HA 0.565 4.915 4.350 0.000 0.000 0.299 395 T C 1.134 175.853 174.700 0.031 0.000 1.093 395 T CA -0.024 62.113 62.100 0.061 0.000 1.002 395 T CB 1.835 70.731 68.868 0.048 0.000 1.127 395 T HN 0.592 nan 8.240 nan 0.000 0.488 396 G N 1.016 109.857 108.800 0.069 0.000 2.446 396 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 396 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 396 G C 1.514 176.256 174.900 -0.264 0.000 1.168 396 G CA 0.606 45.728 45.100 0.037 0.000 0.771 396 G HN 0.761 nan 8.290 nan 0.000 0.551 397 R N 0.517 120.865 120.500 -0.255 0.000 2.133 397 R HA -0.193 4.147 4.340 0.000 0.000 0.245 397 R C 2.570 178.677 176.300 -0.322 0.000 1.137 397 R CA 2.444 58.296 56.100 -0.413 0.000 0.947 397 R CB -0.880 29.367 30.300 -0.089 0.000 0.865 397 R HN 0.605 nan 8.270 nan 0.000 0.437 398 Q N 0.010 119.711 119.800 -0.165 0.000 2.020 398 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 398 Q C 2.481 178.369 176.000 -0.186 0.000 0.982 398 Q CA 1.642 57.370 55.803 -0.124 0.000 0.838 398 Q CB -0.129 28.591 28.738 -0.030 0.000 0.899 398 Q HN 0.394 nan 8.270 nan 0.000 0.423 399 L N 0.275 121.404 121.223 -0.157 0.000 2.042 399 L HA -0.230 4.110 4.340 0.000 0.000 0.210 399 L C 2.598 179.331 176.870 -0.229 0.000 1.076 399 L CA 1.159 55.857 54.840 -0.236 0.000 0.749 399 L CB -0.635 41.384 42.059 -0.066 0.000 0.893 399 L HN 0.348 nan 8.230 nan 0.000 0.432 400 A N 0.105 122.831 122.820 -0.156 0.000 1.865 400 A HA -0.302 4.018 4.320 0.000 0.000 0.217 400 A C 2.095 179.612 177.584 -0.112 0.000 1.191 400 A CA 2.193 54.176 52.037 -0.089 0.000 0.623 400 A CB -0.843 17.949 19.000 -0.347 0.000 0.826 400 A HN 0.491 nan 8.150 nan 0.000 0.444 401 N N 0.297 118.876 118.700 -0.202 0.000 2.060 401 N HA -0.166 4.574 4.740 0.000 0.000 0.195 401 N C 1.618 177.010 175.510 -0.197 0.000 1.028 401 N CA 2.035 54.983 53.050 -0.170 0.000 0.861 401 N CB -0.537 37.849 38.487 -0.169 0.000 1.029 401 N HN 0.224 nan 8.380 nan 0.000 0.428 402 V N 0.106 119.821 119.914 -0.331 0.000 2.358 402 V HA -0.208 3.912 4.120 0.000 0.000 0.246 402 V C 1.885 177.784 176.094 -0.326 0.000 1.047 402 V CA 1.432 63.449 62.300 -0.471 0.000 1.035 402 V CB -0.822 30.440 31.823 -0.935 0.000 0.658 402 V HN 0.247 nan 8.190 nan 0.000 0.452 403 Y N 0.808 120.992 120.300 -0.193 0.000 2.181 403 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 403 Y C 2.538 178.381 175.900 -0.095 0.000 1.146 403 Y CA 0.983 59.019 58.100 -0.106 0.000 1.164 403 Y CB -1.198 37.241 38.460 -0.034 0.000 0.982 403 Y HN 0.183 nan 8.280 nan 0.000 0.515 404 A N 0.033 122.884 122.820 0.052 0.000 1.873 404 A HA -0.291 4.029 4.320 0.000 0.000 0.218 404 A C 2.126 179.691 177.584 -0.032 0.000 1.193 404 A CA 2.106 54.137 52.037 -0.009 0.000 0.629 404 A CB -0.862 18.114 19.000 -0.040 0.000 0.826 404 A HN 0.552 nan 8.150 nan 0.000 0.447 405 Q N -1.142 118.621 119.800 -0.061 0.000 2.291 405 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 405 Q C 2.005 177.974 176.000 -0.052 0.000 0.970 405 Q CA 1.612 57.378 55.803 -0.061 0.000 0.876 405 Q CB -0.262 28.426 28.738 -0.084 0.000 0.935 405 Q HN 0.720 nan 8.270 nan 0.000 0.455 406 T N 0.955 115.478 114.554 -0.051 0.000 2.814 406 T HA 0.003 4.353 4.350 0.000 0.000 0.254 406 T C 1.885 176.554 174.700 -0.051 0.000 1.037 406 T CA 0.466 62.535 62.100 -0.053 0.000 1.143 406 T CB -0.101 68.743 68.868 -0.041 0.000 0.866 406 T HN 0.150 nan 8.240 nan 0.000 0.431 407 L N 0.898 122.111 121.223 -0.016 0.000 2.042 407 L HA -0.048 4.292 4.340 0.000 0.000 0.210 407 L C 2.952 179.847 176.870 0.041 0.000 1.076 407 L CA 1.365 56.203 54.840 -0.004 0.000 0.749 407 L CB -0.990 41.087 42.059 0.031 0.000 0.893 407 L HN 0.379 nan 8.230 nan 0.000 0.432 408 G N -0.876 107.932 108.800 0.013 0.000 2.446 408 G HA2 -0.275 3.686 3.960 0.000 0.000 0.217 408 G HA3 -0.275 3.686 3.960 0.000 0.000 0.217 408 G C 1.564 176.516 174.900 0.086 0.000 1.168 408 G CA 1.382 46.504 45.100 0.037 0.000 0.771 408 G HN 0.267 nan 8.290 nan 0.000 0.551 409 T N 1.261 115.834 114.554 0.031 0.000 2.652 409 T HA -0.076 4.275 4.350 0.000 0.000 0.267 409 T C 2.403 177.122 174.700 0.032 0.000 1.039 409 T CA 1.138 63.252 62.100 0.023 0.000 1.153 409 T CB -0.213 68.647 68.868 -0.013 0.000 0.863 409 T HN 0.244 nan 8.240 nan 0.000 0.428 410 I N 0.256 120.824 120.570 -0.003 0.000 2.163 410 I HA -0.189 3.981 4.170 0.000 0.000 0.243 410 I C 2.120 178.282 176.117 0.075 0.000 1.085 410 I CA 1.522 62.807 61.300 -0.025 0.000 1.347 410 I CB -0.420 37.469 38.000 -0.185 0.000 1.044 410 I HN 0.174 nan 8.210 nan 0.000 0.408 411 F N 1.179 121.136 119.950 0.012 0.000 2.250 411 F HA -0.248 4.279 4.527 0.000 0.000 0.301 411 F C 2.391 178.219 175.800 0.048 0.000 1.077 411 F CA 1.799 59.839 58.000 0.066 0.000 1.348 411 F CB -0.217 38.843 39.000 0.101 0.000 1.040 411 F HN -0.050 nan 8.300 nan 0.000 0.509 412 T N -0.777 113.853 114.554 0.126 0.000 2.866 412 T HA -0.029 4.321 4.350 0.000 0.000 0.250 412 T C 1.580 176.270 174.700 -0.018 0.000 1.033 412 T CA 1.320 63.452 62.100 0.052 0.000 1.145 412 T CB 0.003 68.931 68.868 0.099 0.000 0.866 412 T HN 0.272 nan 8.240 nan 0.000 0.434 413 E N 0.073 120.271 120.200 -0.002 0.000 2.447 413 E HA 0.187 4.537 4.350 0.000 0.000 0.204 413 E C 0.785 177.378 176.600 -0.013 0.000 0.977 413 E CA -0.043 56.352 56.400 -0.009 0.000 0.950 413 E CB 0.627 30.327 29.700 0.001 0.000 0.975 413 E HN 0.446 nan 8.360 nan 0.000 0.496 414 Q N -0.220 119.573 119.800 -0.012 0.000 2.222 414 Q HA 0.375 4.715 4.340 0.000 0.000 0.211 414 Q C 0.943 176.936 176.000 -0.012 0.000 1.013 414 Q CA -0.081 55.724 55.803 0.003 0.000 0.993 414 Q CB 1.183 29.941 28.738 0.033 0.000 1.151 414 Q HN 0.088 nan 8.270 nan 0.000 0.544 415 A N 0.846 123.669 122.820 0.005 0.000 1.897 415 A HA -0.049 4.271 4.320 0.000 0.000 0.215 415 A C 0.680 178.254 177.584 -0.018 0.000 1.181 415 A CA 1.259 53.290 52.037 -0.009 0.000 0.620 415 A CB 0.186 19.187 19.000 0.002 0.000 0.821 415 A HN 0.481 nan 8.150 nan 0.000 0.443 416 K N 0.382 120.792 120.400 0.016 0.000 2.378 416 K HA 0.402 4.722 4.320 0.000 0.000 0.252 416 K C -3.113 173.539 176.600 0.087 0.000 0.931 416 K CA -2.462 53.836 56.287 0.019 0.000 0.794 416 K CB 1.994 34.509 32.500 0.025 0.000 1.181 416 K HN 0.016 nan 8.250 nan 0.000 0.425 417 P HA -0.013 nan 4.420 nan 0.000 0.271 417 P C -0.864 176.632 177.300 0.326 0.000 1.218 417 P CA -0.131 63.086 63.100 0.195 0.000 0.780 417 P CB 0.301 32.105 31.700 0.173 0.000 0.901 418 Y N 1.031 121.424 120.300 0.156 0.000 2.544 418 Y HA 0.006 4.556 4.550 0.000 0.000 0.330 418 Y C 1.383 177.361 175.900 0.130 0.000 1.136 418 Y CA 0.008 58.186 58.100 0.129 0.000 1.417 418 Y CB -0.098 38.446 38.460 0.141 0.000 1.229 418 Y HN 0.389 nan 8.280 nan 0.000 0.532 419 E N 3.505 123.792 120.200 0.144 0.000 2.148 419 E HA 0.318 4.668 4.350 0.000 0.000 0.308 419 E C -0.533 176.153 176.600 0.145 0.000 1.278 419 E CA -0.314 56.141 56.400 0.092 0.000 1.368 419 E CB -0.125 29.591 29.700 0.027 0.000 1.229 419 E HN 0.383 nan 8.360 nan 0.000 0.494 420 V N -1.503 118.541 119.914 0.217 0.000 3.160 420 V HA 0.638 4.758 4.120 0.000 0.000 0.310 420 V C -0.907 175.273 176.094 0.144 0.000 1.181 420 V CA -1.139 61.273 62.300 0.187 0.000 1.047 420 V CB 2.456 34.428 31.823 0.249 0.000 1.068 420 V HN 0.278 nan 8.190 nan 0.000 0.441 421 E N 0.930 121.143 120.200 0.023 0.000 2.287 421 E HA 0.646 4.996 4.350 0.000 0.000 0.274 421 E C -2.100 174.403 176.600 -0.163 0.000 0.896 421 E CA -0.554 55.827 56.400 -0.031 0.000 0.788 421 E CB 1.835 31.528 29.700 -0.010 0.000 1.244 421 E HN 0.738 nan 8.360 nan 0.000 0.408 422 L N 2.949 124.061 121.223 -0.184 0.000 2.334 422 L HA 0.589 4.929 4.340 0.000 0.000 0.272 422 L C -0.811 175.909 176.870 -0.250 0.000 1.020 422 L CA -0.854 53.781 54.840 -0.342 0.000 0.812 422 L CB 1.745 43.578 42.059 -0.377 0.000 1.264 422 L HN 0.720 nan 8.230 nan 0.000 0.439 423 C N 3.032 122.139 119.300 -0.321 0.000 2.397 423 C HA 0.794 5.254 4.460 0.000 0.000 0.325 423 C C -0.719 174.270 174.990 -0.002 0.000 1.201 423 C CA -0.537 58.428 59.018 -0.088 0.000 1.377 423 C CB 0.658 28.403 27.740 0.009 0.000 2.038 423 C HN 0.506 nan 8.230 nan 0.000 0.457 424 V N 5.967 125.980 119.914 0.165 0.000 2.370 424 V HA 0.762 4.882 4.120 0.000 0.000 0.283 424 V C 0.545 176.857 176.094 0.363 0.000 1.023 424 V CA -0.072 62.399 62.300 0.285 0.000 0.857 424 V CB 1.311 33.306 31.823 0.286 0.000 0.985 424 V HN 1.107 nan 8.190 nan 0.000 0.443 425 A N 4.283 127.341 122.820 0.396 0.000 2.331 425 A HA 0.797 5.117 4.320 0.000 0.000 0.320 425 A C -0.449 177.308 177.584 0.289 0.000 1.138 425 A CA -0.578 51.656 52.037 0.329 0.000 0.790 425 A CB 1.217 20.407 19.000 0.316 0.000 1.206 425 A HN 0.834 nan 8.150 nan 0.000 0.470 426 E N 1.759 122.091 120.200 0.220 0.000 2.244 426 E HA 0.689 5.039 4.350 0.000 0.000 0.266 426 E C -1.614 175.037 176.600 0.084 0.000 0.914 426 E CA -0.543 55.956 56.400 0.165 0.000 0.794 426 E CB 1.982 31.787 29.700 0.175 0.000 1.210 426 E HN 0.455 nan 8.360 nan 0.000 0.414 427 V N 1.694 121.635 119.914 0.046 0.000 3.074 427 V HA 0.687 4.807 4.120 0.000 0.000 0.314 427 V C -0.561 175.516 176.094 -0.028 0.000 1.117 427 V CA -0.405 61.893 62.300 -0.003 0.000 1.014 427 V CB 1.940 33.756 31.823 -0.011 0.000 1.057 427 V HN 0.936 nan 8.190 nan 0.000 0.438 428 A N 1.615 124.423 122.820 -0.019 0.000 2.425 428 A HA 0.452 4.772 4.320 0.000 0.000 0.242 428 A C -0.184 177.405 177.584 0.009 0.000 1.077 428 A CA 0.123 52.170 52.037 0.015 0.000 0.781 428 A CB -0.261 18.752 19.000 0.021 0.000 1.020 428 A HN 0.963 nan 8.150 nan 0.000 0.494 429 H N -0.360 118.753 119.070 0.073 0.000 2.757 429 H HA 0.147 4.703 4.556 0.000 0.000 0.370 429 H C 0.893 176.290 175.328 0.116 0.000 1.172 429 H CA 1.267 57.379 56.048 0.107 0.000 1.426 429 H CB 0.134 29.959 29.762 0.106 0.000 1.438 429 H HN 0.761 nan 8.280 nan 0.000 0.612 430 Y N 1.599 121.996 120.300 0.162 0.000 2.002 430 Y HA -0.328 4.222 4.550 0.000 0.000 0.268 430 Y C 2.388 178.334 175.900 0.077 0.000 1.177 430 Y CA 2.385 60.540 58.100 0.092 0.000 1.111 430 Y CB -0.859 37.651 38.460 0.083 0.000 0.952 430 Y HN 0.757 nan 8.280 nan 0.000 0.491 431 G N 0.505 109.380 108.800 0.126 0.000 2.459 431 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 431 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 431 G C 0.668 175.533 174.900 -0.057 0.000 1.183 431 G CA 0.960 46.054 45.100 -0.009 0.000 0.776 431 G HN 0.635 nan 8.290 nan 0.000 0.552 432 E N 0.357 120.568 120.200 0.018 0.000 2.405 432 E HA 0.372 4.722 4.350 0.000 0.000 0.253 432 E C -0.744 175.850 176.600 -0.009 0.000 1.257 432 E CA -0.176 56.232 56.400 0.014 0.000 0.960 432 E CB 0.280 30.010 29.700 0.050 0.000 1.077 432 E HN 0.182 nan 8.360 nan 0.000 0.512 433 T N -1.231 113.321 114.554 -0.002 0.000 2.824 433 T HA 0.626 4.976 4.350 0.000 0.000 0.282 433 T C -0.451 174.252 174.700 0.004 0.000 0.993 433 T CA -1.004 61.090 62.100 -0.010 0.000 0.967 433 T CB 1.732 70.591 68.868 -0.015 0.000 0.960 433 T HN 0.590 nan 8.240 nan 0.000 0.441 434 K N 1.286 121.685 120.400 -0.000 0.000 2.587 434 K HA 0.405 4.725 4.320 0.000 0.000 0.276 434 K C -1.459 175.134 176.600 -0.011 0.000 0.956 434 K CA -0.842 55.447 56.287 0.005 0.000 0.857 434 K CB 2.337 34.853 32.500 0.027 0.000 1.431 434 K HN 0.589 nan 8.250 nan 0.000 0.420 435 R N 2.920 123.409 120.500 -0.018 0.000 2.216 435 R HA 0.292 4.632 4.340 0.000 0.000 0.332 435 R C -2.261 174.011 176.300 -0.048 0.000 1.056 435 R CA -1.714 54.364 56.100 -0.036 0.000 0.901 435 R CB 0.710 30.983 30.300 -0.046 0.000 1.039 435 R HN 0.368 nan 8.270 nan 0.000 0.456 436 P HA -0.131 nan 4.420 nan 0.000 0.261 436 P C -1.071 176.177 177.300 -0.087 0.000 1.165 436 P CA 0.721 63.784 63.100 -0.060 0.000 0.759 436 P CB 0.476 32.124 31.700 -0.087 0.000 0.772 437 E N 2.154 122.317 120.200 -0.061 0.000 2.191 437 E HA 0.476 4.826 4.350 0.000 0.000 0.278 437 E C -0.721 175.770 176.600 -0.181 0.000 0.972 437 E CA -0.714 55.591 56.400 -0.159 0.000 0.804 437 E CB 0.924 30.583 29.700 -0.067 0.000 1.110 437 E HN 0.238 nan 8.360 nan 0.000 0.394 438 L N 2.819 123.823 121.223 -0.366 0.000 2.362 438 L HA 0.459 4.799 4.340 0.000 0.000 0.271 438 L C -1.209 175.382 176.870 -0.465 0.000 1.002 438 L CA -0.607 54.085 54.840 -0.247 0.000 0.818 438 L CB 0.834 42.789 42.059 -0.175 0.000 1.298 438 L HN 0.476 nan 8.230 nan 0.000 0.420 439 Y N 1.243 121.537 120.300 -0.010 0.000 2.425 439 Y HA 0.626 5.176 4.550 0.000 0.000 0.344 439 Y C -0.196 175.684 175.900 -0.033 0.000 0.969 439 Y CA -0.801 57.287 58.100 -0.021 0.000 1.052 439 Y CB 1.982 40.447 38.460 0.007 0.000 1.215 439 Y HN 0.428 nan 8.280 nan 0.000 0.451 440 R N 3.742 124.289 120.500 0.078 0.000 2.393 440 R HA 0.646 4.986 4.340 0.000 0.000 0.315 440 R C -1.968 174.331 176.300 -0.002 0.000 0.952 440 R CA -0.714 55.389 56.100 0.005 0.000 0.842 440 R CB 0.580 30.853 30.300 -0.044 0.000 1.163 440 R HN 0.718 nan 8.270 nan 0.000 0.450 441 I N 3.933 124.487 120.570 -0.026 0.000 2.339 441 I HA 0.205 4.375 4.170 0.000 0.000 0.290 441 I C 0.640 176.708 176.117 -0.082 0.000 0.994 441 I CA -0.380 60.895 61.300 -0.042 0.000 1.191 441 I CB 1.868 39.862 38.000 -0.011 0.000 1.343 441 I HN 0.588 nan 8.210 nan 0.000 0.458 442 T N 1.879 116.346 114.554 -0.145 0.000 2.849 442 T HA 0.214 4.564 4.350 0.000 0.000 0.284 442 T C 1.258 175.818 174.700 -0.233 0.000 1.004 442 T CA -0.292 61.659 62.100 -0.249 0.000 1.021 442 T CB 0.437 69.028 68.868 -0.462 0.000 1.013 442 T HN 0.601 nan 8.240 nan 0.000 0.527 443 Y N 0.720 120.995 120.300 -0.041 0.000 2.224 443 Y HA -0.094 4.456 4.550 0.000 0.000 0.289 443 Y C 2.019 177.857 175.900 -0.102 0.000 1.146 443 Y CA 1.307 59.417 58.100 0.016 0.000 1.182 443 Y CB -1.052 37.468 38.460 0.099 0.000 0.983 443 Y HN 0.642 nan 8.280 nan 0.000 0.524 444 D N -0.134 119.780 120.400 -0.809 0.000 2.350 444 D HA -0.007 4.633 4.640 0.000 0.000 0.216 444 D C 1.868 177.880 176.300 -0.480 0.000 0.968 444 D CA 1.126 54.536 54.000 -0.983 0.000 0.894 444 D CB -0.444 39.679 40.800 -1.127 0.000 0.909 444 D HN 0.654 nan 8.370 nan 0.000 0.520 445 G N -0.377 108.232 108.800 -0.317 0.000 2.176 445 G HA2 -0.253 3.708 3.960 0.000 0.000 0.232 445 G HA3 -0.253 3.708 3.960 0.000 0.000 0.232 445 G C 0.256 175.056 174.900 -0.167 0.000 0.986 445 G CA 0.179 45.179 45.100 -0.168 0.000 0.643 445 G HN 0.433 nan 8.290 nan 0.000 0.522 446 S N 0.056 115.614 115.700 -0.237 0.000 2.572 446 S HA 0.528 4.998 4.470 0.000 0.000 0.279 446 S C 0.266 174.792 174.600 -0.124 0.000 1.341 446 S CA 0.435 58.528 58.200 -0.178 0.000 1.043 446 S CB 1.514 64.585 63.200 -0.215 0.000 0.887 446 S HN 0.931 nan 8.310 nan 0.000 0.516 447 I N 1.902 122.427 120.570 -0.074 0.000 2.447 447 I HA 0.687 4.857 4.170 0.000 0.000 0.287 447 I C -0.480 175.635 176.117 -0.002 0.000 1.023 447 I CA -0.698 60.588 61.300 -0.024 0.000 1.083 447 I CB 0.957 38.958 38.000 0.000 0.000 1.245 447 I HN 0.670 nan 8.210 nan 0.000 0.434 448 A N 5.718 128.538 122.820 0.000 0.000 2.337 448 A HA 0.628 4.948 4.320 0.000 0.000 0.331 448 A C -1.105 176.474 177.584 -0.009 0.000 1.137 448 A CA -0.545 51.478 52.037 -0.023 0.000 0.807 448 A CB 0.999 19.960 19.000 -0.066 0.000 1.250 448 A HN 0.749 nan 8.150 nan 0.000 0.468 449 D N 2.031 122.381 120.400 -0.083 0.000 2.408 449 D HA 0.214 4.854 4.640 0.000 0.000 0.261 449 D C -0.622 175.511 176.300 -0.278 0.000 1.190 449 D CA -0.239 53.609 54.000 -0.252 0.000 0.910 449 D CB 0.485 41.054 40.800 -0.384 0.000 1.097 449 D HN 0.533 nan 8.370 nan 0.000 0.522 450 E N 2.048 122.078 120.200 -0.284 0.000 2.374 450 E HA 0.184 4.534 4.350 0.000 0.000 0.260 450 E C -1.684 174.709 176.600 -0.344 0.000 1.101 450 E CA -1.555 54.661 56.400 -0.306 0.000 0.907 450 E CB 1.219 30.708 29.700 -0.351 0.000 1.014 450 E HN 0.305 nan 8.360 nan 0.000 0.427 451 P HA 0.129 nan 4.420 nan 0.000 0.251 451 P C 0.297 177.283 177.300 -0.523 0.000 1.198 451 P CA 0.771 63.598 63.100 -0.455 0.000 0.847 451 P CB 0.505 31.885 31.700 -0.533 0.000 1.082 452 H N -1.268 117.666 119.070 -0.227 0.000 2.373 452 H HA 0.342 4.898 4.556 0.000 0.000 0.290 452 H C 0.391 175.588 175.328 -0.217 0.000 0.989 452 H CA 0.278 56.224 56.048 -0.169 0.000 1.250 452 H CB 0.240 29.927 29.762 -0.125 0.000 1.477 452 H HN 0.056 nan 8.280 nan 0.000 0.551 453 F N -1.467 118.338 119.950 -0.241 0.000 2.685 453 F HA 0.703 5.230 4.527 0.000 0.000 0.315 453 F C -1.671 174.032 175.800 -0.163 0.000 1.126 453 F CA -1.439 56.413 58.000 -0.246 0.000 0.950 453 F CB 1.357 40.151 39.000 -0.344 0.000 1.360 453 F HN -0.299 nan 8.300 nan 0.000 0.469 454 V N 1.876 121.826 119.914 0.060 0.000 2.760 454 V HA 0.683 4.803 4.120 0.000 0.000 0.309 454 V C -1.147 175.000 176.094 0.088 0.000 1.077 454 V CA -0.757 61.545 62.300 0.003 0.000 0.910 454 V CB 2.005 33.804 31.823 -0.039 0.000 1.008 454 V HN 0.808 nan 8.190 nan 0.000 0.424 455 V N 5.576 125.536 119.914 0.077 0.000 2.656 455 V HA 0.666 4.786 4.120 0.000 0.000 0.307 455 V C -0.336 175.772 176.094 0.024 0.000 1.051 455 V CA -0.431 61.909 62.300 0.067 0.000 0.893 455 V CB 1.858 33.739 31.823 0.095 0.000 0.999 455 V HN 0.885 nan 8.190 nan 0.000 0.426 456 M N 2.508 122.112 119.600 0.007 0.000 2.550 456 M HA 0.793 5.274 4.480 0.000 0.000 0.292 456 M C 0.245 176.539 176.300 -0.010 0.000 1.221 456 M CA -0.247 55.045 55.300 -0.012 0.000 0.873 456 M CB 2.451 35.021 32.600 -0.050 0.000 1.727 456 M HN 0.996 nan 8.290 nan 0.000 0.459 457 G N 0.816 109.616 108.800 -0.001 0.000 2.785 457 G HA2 0.293 4.253 3.960 0.000 0.000 0.685 457 G HA3 0.293 4.253 3.960 0.000 0.000 0.685 457 G C 0.156 175.065 174.900 0.014 0.000 1.480 457 G CA -0.099 45.005 45.100 0.006 0.000 0.915 457 G HN 1.674 nan 8.290 nan 0.000 0.576 458 G N -0.491 108.321 108.800 0.020 0.000 2.574 458 G HA2 0.260 4.220 3.960 0.000 0.000 0.282 458 G HA3 0.260 4.220 3.960 0.000 0.000 0.282 458 G C 0.801 175.713 174.900 0.020 0.000 1.257 458 G CA 1.449 46.561 45.100 0.019 0.000 0.956 458 G HN 2.890 nan 8.290 nan 0.000 0.560 459 T N -2.274 112.291 114.554 0.018 0.000 2.747 459 T HA 0.555 4.905 4.350 0.000 0.000 0.301 459 T C 1.529 176.240 174.700 0.019 0.000 0.952 459 T CA 0.854 62.964 62.100 0.018 0.000 0.983 459 T CB 0.990 69.867 68.868 0.015 0.000 0.930 459 T HN 1.675 nan 8.240 nan 0.000 0.494 460 T N 0.930 115.497 114.554 0.023 0.000 2.937 460 T HA -0.009 4.342 4.350 0.000 0.000 0.260 460 T C 1.490 176.208 174.700 0.030 0.000 1.051 460 T CA 0.437 62.553 62.100 0.028 0.000 1.141 460 T CB -0.298 68.589 68.868 0.032 0.000 0.879 460 T HN 0.502 nan 8.240 nan 0.000 0.459 461 E N 2.558 122.774 120.200 0.027 0.000 2.070 461 E HA -0.034 4.316 4.350 0.000 0.000 0.197 461 E C -0.420 176.191 176.600 0.020 0.000 1.004 461 E CA 1.670 58.086 56.400 0.027 0.000 0.805 461 E CB -1.523 28.190 29.700 0.022 0.000 0.744 461 E HN 0.465 nan 8.360 nan 0.000 0.451 462 P HA -0.133 nan 4.420 nan 0.000 0.218 462 P C 1.011 178.308 177.300 -0.006 0.000 1.148 462 P CA 1.238 64.340 63.100 0.003 0.000 0.822 462 P CB 0.031 31.733 31.700 0.002 0.000 0.784 463 I N -1.440 119.128 120.570 -0.004 0.000 2.494 463 I HA -0.051 4.119 4.170 0.000 0.000 0.250 463 I C 2.334 178.429 176.117 -0.036 0.000 1.112 463 I CA 0.907 62.194 61.300 -0.021 0.000 1.438 463 I CB -0.910 37.085 38.000 -0.009 0.000 1.111 463 I HN -0.135 nan 8.210 nan 0.000 0.431 464 A N 1.684 124.517 122.820 0.022 0.000 1.902 464 A HA -0.208 4.112 4.320 0.000 0.000 0.217 464 A C 2.044 179.652 177.584 0.039 0.000 1.181 464 A CA 2.027 54.120 52.037 0.093 0.000 0.623 464 A CB -0.680 18.410 19.000 0.151 0.000 0.818 464 A HN 0.399 nan 8.150 nan 0.000 0.443 465 N N 0.639 119.351 118.700 0.020 0.000 2.106 465 N HA -0.085 4.655 4.740 0.000 0.000 0.188 465 N C 1.903 177.392 175.510 -0.036 0.000 1.029 465 N CA 1.680 54.734 53.050 0.007 0.000 0.848 465 N CB -0.811 37.682 38.487 0.009 0.000 1.007 465 N HN 0.447 nan 8.380 nan 0.000 0.423 466 A N 1.386 124.174 122.820 -0.053 0.000 1.927 466 A HA -0.143 4.177 4.320 0.000 0.000 0.220 466 A C 2.348 179.857 177.584 -0.126 0.000 1.185 466 A CA 1.253 53.247 52.037 -0.073 0.000 0.639 466 A CB -0.855 18.105 19.000 -0.065 0.000 0.820 466 A HN 0.244 nan 8.150 nan 0.000 0.451 467 L N -1.373 119.707 121.223 -0.238 0.000 2.044 467 L HA -0.160 4.181 4.340 0.000 0.000 0.205 467 L C 2.558 179.226 176.870 -0.336 0.000 1.075 467 L CA 1.614 56.191 54.840 -0.437 0.000 0.747 467 L CB -0.518 40.934 42.059 -1.013 0.000 0.903 467 L HN 0.341 nan 8.230 nan 0.000 0.435 468 K N 0.287 120.561 120.400 -0.210 0.000 2.107 468 K HA -0.282 4.038 4.320 0.000 0.000 0.211 468 K C 1.965 178.582 176.600 0.027 0.000 1.049 468 K CA 2.430 58.736 56.287 0.032 0.000 0.927 468 K CB -0.151 32.410 32.500 0.100 0.000 0.714 468 K HN 0.557 nan 8.250 nan 0.000 0.452 469 E N -0.280 119.913 120.200 -0.012 0.000 2.140 469 E HA -0.069 4.281 4.350 0.000 0.000 0.191 469 E C 1.497 178.086 176.600 -0.017 0.000 0.973 469 E CA 1.176 57.571 56.400 -0.008 0.000 0.829 469 E CB 0.048 29.741 29.700 -0.013 0.000 0.781 469 E HN 0.188 nan 8.360 nan 0.000 0.466 470 S N -0.354 115.326 115.700 -0.032 0.000 2.605 470 S HA 0.002 4.472 4.470 0.000 0.000 0.217 470 S C 0.006 174.599 174.600 -0.012 0.000 0.958 470 S CA -0.724 57.456 58.200 -0.034 0.000 0.919 470 S CB -0.467 62.705 63.200 -0.046 0.000 0.780 470 S HN 0.378 nan 8.310 nan 0.000 0.507 471 Y N 2.797 123.014 120.300 -0.139 0.000 2.425 471 Y HA 0.602 5.152 4.550 0.000 0.000 0.347 471 Y C -0.112 175.736 175.900 -0.087 0.000 0.976 471 Y CA -1.616 56.403 58.100 -0.136 0.000 1.190 471 Y CB 0.247 38.596 38.460 -0.185 0.000 1.136 471 Y HN 0.277 nan 8.280 nan 0.000 0.517 472 A N 6.639 129.089 122.820 -0.616 0.000 2.271 472 A HA 0.390 4.710 4.320 0.000 0.000 0.317 472 A C -0.403 176.660 177.584 -0.869 0.000 1.245 472 A CA -0.823 50.856 52.037 -0.596 0.000 0.857 472 A CB -0.004 18.828 19.000 -0.280 0.000 1.175 472 A HN 0.839 nan 8.150 nan 0.000 0.512 473 E N 2.206 121.934 120.200 -0.787 0.000 2.338 473 E HA 0.292 4.642 4.350 0.000 0.000 0.272 473 E C -0.289 176.229 176.600 -0.135 0.000 1.029 473 E CA -0.176 55.984 56.400 -0.399 0.000 0.872 473 E CB 0.072 29.742 29.700 -0.051 0.000 1.015 473 E HN 0.638 nan 8.360 nan 0.000 0.417 474 N N 0.632 119.328 118.700 -0.007 0.000 2.869 474 N HA -0.178 4.562 4.740 0.000 0.000 0.249 474 N C -0.855 174.669 175.510 0.022 0.000 1.104 474 N CA 0.704 53.775 53.050 0.034 0.000 0.760 474 N CB -1.350 37.145 38.487 0.013 0.000 1.108 474 N HN 0.750 nan 8.380 nan 0.000 0.555 475 A N 0.173 122.997 122.820 0.007 0.000 2.448 475 A HA 0.500 4.820 4.320 0.000 0.000 0.239 475 A C 1.104 178.696 177.584 0.013 0.000 1.080 475 A CA 0.458 52.485 52.037 -0.017 0.000 0.779 475 A CB 0.230 19.208 19.000 -0.038 0.000 1.026 475 A HN 0.677 nan 8.150 nan 0.000 0.499 476 S N 0.531 116.204 115.700 -0.045 0.000 2.606 476 S HA 0.189 4.659 4.470 0.000 0.000 0.257 476 S C 1.146 175.589 174.600 -0.261 0.000 1.327 476 S CA 0.220 58.367 58.200 -0.089 0.000 0.984 476 S CB 0.284 63.439 63.200 -0.077 0.000 0.941 476 S HN 1.236 nan 8.310 nan 0.000 0.576 477 L N 1.439 122.408 121.223 -0.425 0.000 1.970 477 L HA -0.013 4.327 4.340 0.000 0.000 0.212 477 L C 2.884 179.549 176.870 -0.342 0.000 1.071 477 L CA 2.809 57.244 54.840 -0.675 0.000 0.751 477 L CB -1.658 40.075 42.059 -0.544 0.000 0.889 477 L HN 1.054 nan 8.230 nan 0.000 0.432 478 T N -1.503 112.927 114.554 -0.207 0.000 2.849 478 T HA -0.177 4.173 4.350 0.000 0.000 0.270 478 T C 1.551 176.188 174.700 -0.106 0.000 1.066 478 T CA 1.682 63.705 62.100 -0.128 0.000 1.130 478 T CB -0.393 68.423 68.868 -0.088 0.000 0.864 478 T HN 0.474 nan 8.240 nan 0.000 0.481 479 D N 0.939 121.272 120.400 -0.112 0.000 2.085 479 D HA 0.075 4.715 4.640 0.000 0.000 0.199 479 D C 2.480 178.736 176.300 -0.073 0.000 0.981 479 D CA 1.418 55.369 54.000 -0.082 0.000 0.834 479 D CB -0.805 39.949 40.800 -0.076 0.000 0.992 479 D HN 0.505 nan 8.370 nan 0.000 0.457 480 A N 0.928 123.697 122.820 -0.086 0.000 1.978 480 A HA -0.170 4.150 4.320 0.000 0.000 0.220 480 A C 2.153 179.716 177.584 -0.036 0.000 1.170 480 A CA 1.089 53.107 52.037 -0.033 0.000 0.636 480 A CB -0.717 18.279 19.000 -0.006 0.000 0.810 480 A HN 0.234 nan 8.150 nan 0.000 0.448 481 L N -0.035 121.142 121.223 -0.077 0.000 2.046 481 L HA -0.161 4.179 4.340 0.000 0.000 0.208 481 L C 2.476 179.324 176.870 -0.036 0.000 1.077 481 L CA 1.972 56.780 54.840 -0.054 0.000 0.747 481 L CB -0.580 41.437 42.059 -0.070 0.000 0.896 481 L HN 0.365 nan 8.230 nan 0.000 0.432 482 R N -0.417 120.058 120.500 -0.041 0.000 2.073 482 R HA -0.107 4.233 4.340 0.000 0.000 0.234 482 R C 2.290 178.572 176.300 -0.030 0.000 1.134 482 R CA 1.890 57.970 56.100 -0.033 0.000 0.952 482 R CB -0.665 29.613 30.300 -0.036 0.000 0.850 482 R HN 0.407 nan 8.270 nan 0.000 0.433 483 I N 1.068 121.621 120.570 -0.030 0.000 2.194 483 I HA -0.326 3.844 4.170 0.000 0.000 0.246 483 I C 2.691 178.786 176.117 -0.036 0.000 1.093 483 I CA 1.530 62.813 61.300 -0.028 0.000 1.355 483 I CB -0.585 37.411 38.000 -0.007 0.000 1.046 483 I HN 0.209 nan 8.210 nan 0.000 0.413 484 A N 0.629 123.433 122.820 -0.026 0.000 1.841 484 A HA -0.120 4.200 4.320 0.000 0.000 0.214 484 A C 2.428 179.997 177.584 -0.024 0.000 1.195 484 A CA 1.641 53.661 52.037 -0.028 0.000 0.611 484 A CB -1.038 17.957 19.000 -0.008 0.000 0.835 484 A HN 0.205 nan 8.150 nan 0.000 0.443 485 V N 0.195 120.100 119.914 -0.016 0.000 2.469 485 V HA -0.285 3.835 4.120 0.000 0.000 0.251 485 V C 2.993 179.077 176.094 -0.017 0.000 1.064 485 V CA 1.952 64.245 62.300 -0.012 0.000 1.066 485 V CB -1.365 30.452 31.823 -0.010 0.000 0.667 485 V HN 0.636 nan 8.190 nan 0.000 0.461 486 A N 0.288 123.093 122.820 -0.025 0.000 1.835 486 A HA -0.135 4.185 4.320 0.000 0.000 0.215 486 A C 2.468 180.033 177.584 -0.033 0.000 1.199 486 A CA 2.157 54.177 52.037 -0.028 0.000 0.615 486 A CB -1.078 17.903 19.000 -0.032 0.000 0.838 486 A HN 0.595 nan 8.150 nan 0.000 0.444 487 A N -0.712 122.080 122.820 -0.047 0.000 2.024 487 A HA -0.072 4.248 4.320 0.000 0.000 0.220 487 A C 2.130 179.691 177.584 -0.038 0.000 1.164 487 A CA 1.532 53.534 52.037 -0.059 0.000 0.643 487 A CB -0.575 18.363 19.000 -0.102 0.000 0.806 487 A HN 0.498 nan 8.150 nan 0.000 0.451 488 L N -1.180 120.027 121.223 -0.026 0.000 2.217 488 L HA -0.134 4.206 4.340 0.000 0.000 0.211 488 L C 2.766 179.631 176.870 -0.008 0.000 1.107 488 L CA 0.761 55.594 54.840 -0.012 0.000 0.783 488 L CB -0.410 41.647 42.059 -0.003 0.000 0.919 488 L HN 0.435 nan 8.230 nan 0.000 0.442 489 R N 0.404 120.897 120.500 -0.011 0.000 2.096 489 R HA -0.108 4.232 4.340 0.000 0.000 0.240 489 R C 1.370 177.666 176.300 -0.007 0.000 1.139 489 R CA 0.887 56.982 56.100 -0.008 0.000 0.952 489 R CB -0.673 29.620 30.300 -0.010 0.000 0.854 489 R HN 0.298 nan 8.270 nan 0.000 0.436 506 A N 0.314 123.140 122.820 0.011 0.000 2.470 506 A HA 0.637 4.957 4.320 0.000 0.000 0.251 506 A C 1.404 178.997 177.584 0.015 0.000 1.245 506 A CA 0.904 52.949 52.037 0.013 0.000 0.932 506 A CB 0.187 19.193 19.000 0.010 0.000 1.037 506 A HN 0.591 nan 8.150 nan 0.000 0.522 507 S N 0.185 115.894 115.700 0.015 0.000 2.583 507 S HA 0.432 4.902 4.470 0.000 0.000 0.239 507 S C -0.020 174.595 174.600 0.024 0.000 0.966 507 S CA -0.062 58.148 58.200 0.017 0.000 0.973 507 S CB -0.305 62.904 63.200 0.014 0.000 0.794 507 S HN 0.439 nan 8.310 nan 0.000 0.463 508 L N 1.493 122.732 121.223 0.028 0.000 2.362 508 L HA 0.533 4.873 4.340 0.000 0.000 0.271 508 L C -0.241 176.657 176.870 0.047 0.000 1.002 508 L CA -0.444 54.418 54.840 0.036 0.000 0.818 508 L CB 2.278 44.355 42.059 0.030 0.000 1.298 508 L HN 0.099 nan 8.230 nan 0.000 0.420 509 E N 2.279 122.516 120.200 0.062 0.000 2.129 509 E HA 0.509 4.859 4.350 0.000 0.000 0.268 509 E C -1.674 174.982 176.600 0.092 0.000 0.900 509 E CA -0.551 55.898 56.400 0.081 0.000 0.755 509 E CB 1.873 31.632 29.700 0.098 0.000 1.117 509 E HN 0.284 nan 8.360 nan 0.000 0.410 510 V N 2.854 122.818 119.914 0.083 0.000 2.487 510 V HA 0.789 4.909 4.120 0.000 0.000 0.298 510 V C -0.405 175.732 176.094 0.072 0.000 1.028 510 V CA -0.670 61.682 62.300 0.087 0.000 0.860 510 V CB 1.337 33.192 31.823 0.053 0.000 0.991 510 V HN 0.754 nan 8.190 nan 0.000 0.427 511 A N 4.222 127.108 122.820 0.110 0.000 2.475 511 A HA 0.993 5.313 4.320 0.000 0.000 0.301 511 A C -0.870 176.771 177.584 0.095 0.000 1.059 511 A CA -0.604 51.417 52.037 -0.027 0.000 0.710 511 A CB 2.265 21.221 19.000 -0.073 0.000 1.288 511 A HN 1.610 nan 8.150 nan 0.000 0.408 512 V N -0.675 119.193 119.914 -0.077 0.000 3.007 512 V HA 0.835 4.955 4.120 0.000 0.000 0.311 512 V C -1.282 174.821 176.094 0.015 0.000 1.120 512 V CA -0.946 61.402 62.300 0.079 0.000 0.980 512 V CB 1.654 33.562 31.823 0.142 0.000 1.033 512 V HN 0.831 nan 8.190 nan 0.000 0.429 513 L N 2.639 123.931 121.223 0.115 0.000 2.265 513 L HA 0.635 4.975 4.340 0.000 0.000 0.289 513 L C -0.459 176.433 176.870 0.038 0.000 1.033 513 L CA 0.300 55.217 54.840 0.129 0.000 0.814 513 L CB 0.629 42.808 42.059 0.200 0.000 1.203 513 L HN 0.956 nan 8.230 nan 0.000 0.423 514 D N 2.821 123.256 120.400 0.059 0.000 2.274 514 D HA 0.473 5.114 4.640 0.000 0.000 0.239 514 D C 0.611 176.938 176.300 0.044 0.000 1.104 514 D CA 0.038 54.069 54.000 0.052 0.000 0.840 514 D CB 1.780 42.633 40.800 0.088 0.000 1.100 514 D HN 0.627 nan 8.370 nan 0.000 0.477 515 A N 3.623 126.441 122.820 -0.004 0.000 2.238 515 A HA 0.013 4.333 4.320 0.000 0.000 0.208 515 A C 1.558 179.169 177.584 0.046 0.000 1.177 515 A CA 0.312 52.352 52.037 0.005 0.000 0.804 515 A CB -0.319 18.648 19.000 -0.055 0.000 0.823 515 A HN 0.664 nan 8.150 nan 0.000 0.482 516 N N -0.747 118.003 118.700 0.082 0.000 2.299 516 N HA 0.055 4.795 4.740 0.000 0.000 0.187 516 N C 0.394 176.076 175.510 0.287 0.000 1.099 516 N CA -0.153 52.978 53.050 0.134 0.000 0.867 516 N CB 0.218 38.764 38.487 0.098 0.000 0.974 516 N HN 0.163 nan 8.380 nan 0.000 0.477 517 R N 0.657 121.290 120.500 0.222 0.000 2.539 517 R HA 0.138 4.478 4.340 0.000 0.000 0.275 517 R C -1.713 174.713 176.300 0.210 0.000 1.077 517 R CA -1.395 54.812 56.100 0.178 0.000 1.097 517 R CB 0.450 30.818 30.300 0.115 0.000 1.018 517 R HN 0.107 nan 8.270 nan 0.000 0.483 518 P HA -0.012 nan 4.420 nan 0.000 0.215 518 P C 0.871 178.157 177.300 -0.023 0.000 1.157 518 P CA 1.188 64.143 63.100 -0.242 0.000 0.859 518 P CB 0.420 31.925 31.700 -0.326 0.000 0.786 519 R N -1.698 118.806 120.500 0.006 0.000 2.580 519 R HA 0.233 4.573 4.340 0.000 0.000 0.169 519 R C 0.368 176.697 176.300 0.047 0.000 1.399 519 R CA -0.168 55.955 56.100 0.038 0.000 1.206 519 R CB 0.482 30.787 30.300 0.007 0.000 1.215 519 R HN -0.150 nan 8.270 nan 0.000 0.486 520 R N 1.468 121.990 120.500 0.037 0.000 2.291 520 R HA 0.162 4.502 4.340 0.000 0.000 0.333 520 R C 0.368 176.733 176.300 0.107 0.000 1.082 520 R CA 0.254 56.390 56.100 0.061 0.000 0.948 520 R CB 1.367 31.699 30.300 0.054 0.000 1.009 520 R HN 0.403 nan 8.270 nan 0.000 0.460 521 A N 4.608 127.506 122.820 0.130 0.000 2.016 521 A HA -0.075 4.245 4.320 0.000 0.000 0.217 521 A C 0.706 178.402 177.584 0.187 0.000 1.162 521 A CA 0.263 52.385 52.037 0.142 0.000 0.662 521 A CB -0.045 19.030 19.000 0.124 0.000 0.812 521 A HN 0.626 nan 8.150 nan 0.000 0.450 522 F N 1.009 121.015 119.950 0.092 0.000 2.572 522 F HA 0.392 4.919 4.527 0.000 0.000 0.370 522 F C 0.779 176.639 175.800 0.099 0.000 1.103 522 F CA 0.453 58.521 58.000 0.113 0.000 1.286 522 F CB 0.330 39.388 39.000 0.096 0.000 1.105 522 F HN 0.159 nan 8.300 nan 0.000 0.583 523 R N 5.186 125.426 120.500 -0.433 0.000 2.707 523 R HA 0.515 4.855 4.340 0.000 0.000 0.272 523 R C -1.344 174.728 176.300 -0.381 0.000 1.011 523 R CA -0.968 54.996 56.100 -0.227 0.000 0.893 523 R CB 1.803 32.057 30.300 -0.076 0.000 1.233 523 R HN 0.731 nan 8.270 nan 0.000 0.464 524 R N 2.793 123.214 120.500 -0.131 0.000 2.637 524 R HA 0.478 4.818 4.340 0.000 0.000 0.291 524 R C -0.522 175.767 176.300 -0.018 0.000 0.963 524 R CA -0.793 55.266 56.100 -0.068 0.000 0.901 524 R CB 1.845 32.177 30.300 0.054 0.000 1.160 524 R HN 0.439 nan 8.270 nan 0.000 0.457 525 I N 2.310 122.876 120.570 -0.007 0.000 2.304 525 I HA 0.138 4.308 4.170 0.000 0.000 0.291 525 I C 0.352 176.480 176.117 0.017 0.000 1.018 525 I CA -0.271 61.032 61.300 0.005 0.000 1.260 525 I CB 1.641 39.642 38.000 0.002 0.000 1.390 525 I HN 0.505 nan 8.210 nan 0.000 0.475 526 T N 4.610 119.174 114.554 0.017 0.000 2.900 526 T HA 0.061 4.411 4.350 0.000 0.000 0.307 526 T C 1.451 176.161 174.700 0.016 0.000 1.065 526 T CA 0.004 62.117 62.100 0.021 0.000 1.105 526 T CB 1.403 70.282 68.868 0.019 0.000 0.979 526 T HN 0.863 nan 8.240 nan 0.000 0.544 527 G N 1.128 109.938 108.800 0.018 0.000 2.418 527 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 527 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 527 G C 1.813 176.718 174.900 0.009 0.000 1.158 527 G CA 0.727 45.835 45.100 0.014 0.000 0.771 527 G HN 0.642 nan 8.290 nan 0.000 0.545 528 S N 1.094 116.800 115.700 0.010 0.000 2.356 528 S HA 0.002 4.472 4.470 0.000 0.000 0.223 528 S C 2.785 177.388 174.600 0.005 0.000 1.032 528 S CA 1.227 59.431 58.200 0.007 0.000 1.005 528 S CB -0.397 62.807 63.200 0.008 0.000 0.867 528 S HN 0.577 nan 8.310 nan 0.000 0.449 529 A N 1.283 124.107 122.820 0.006 0.000 1.898 529 A HA 0.082 4.402 4.320 0.000 0.000 0.216 529 A C 2.102 179.685 177.584 -0.001 0.000 1.181 529 A CA 0.928 52.967 52.037 0.003 0.000 0.620 529 A CB -0.699 18.305 19.000 0.006 0.000 0.819 529 A HN 0.449 nan 8.150 nan 0.000 0.442 530 L N -0.905 120.319 121.223 0.002 0.000 2.083 530 L HA -0.206 4.135 4.340 0.000 0.000 0.209 530 L C 2.750 179.618 176.870 -0.003 0.000 1.083 530 L CA 1.363 56.203 54.840 -0.001 0.000 0.752 530 L CB -0.318 41.745 42.059 0.006 0.000 0.899 530 L HN 0.409 nan 8.230 nan 0.000 0.433 531 Q N -0.365 119.435 119.800 -0.001 0.000 2.084 531 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 531 Q C 2.254 178.250 176.000 -0.006 0.000 0.978 531 Q CA 1.735 57.536 55.803 -0.002 0.000 0.844 531 Q CB -0.333 28.405 28.738 0.000 0.000 0.898 531 Q HN 0.623 nan 8.270 nan 0.000 0.426 532 A N 0.808 123.625 122.820 -0.006 0.000 1.902 532 A HA -0.150 4.170 4.320 0.000 0.000 0.217 532 A C 2.073 179.648 177.584 -0.014 0.000 1.181 532 A CA 1.044 53.077 52.037 -0.008 0.000 0.623 532 A CB -0.476 18.520 19.000 -0.007 0.000 0.818 532 A HN 0.268 nan 8.150 nan 0.000 0.443 533 L N -0.616 120.597 121.223 -0.016 0.000 2.083 533 L HA 0.000 4.340 4.340 0.000 0.000 0.209 533 L C 1.463 178.318 176.870 -0.025 0.000 1.083 533 L CA 1.102 55.926 54.840 -0.025 0.000 0.752 533 L CB -1.436 40.605 42.059 -0.030 0.000 0.899 533 L HN 0.330 nan 8.230 nan 0.000 0.433 534 L N 0.000 121.212 121.223 -0.018 0.000 2.949 534 L HA 0.000 4.340 4.340 0.000 0.000 0.249 534 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 534 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 534 L HN 0.000 nan 8.230 nan 0.000 0.502