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_f 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 0.000 176.620 176.600 0.034 0.000 1.382 310 E CA 0.000 56.420 56.400 0.034 0.000 0.976 310 E CB 0.000 29.719 29.700 0.032 0.000 0.812 311 Q N 1.206 121.019 119.800 0.022 0.000 2.084 311 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 311 Q C 1.639 177.647 176.000 0.013 0.000 0.978 311 Q CA 1.803 57.617 55.803 0.019 0.000 0.844 311 Q CB 0.053 28.798 28.738 0.011 0.000 0.898 311 Q HN 0.595 nan 8.270 nan 0.000 0.426 312 A N 0.279 123.099 122.820 0.001 0.000 1.902 312 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 312 A C 2.097 179.662 177.584 -0.031 0.000 1.181 312 A CA 1.646 53.671 52.037 -0.020 0.000 0.623 312 A CB -0.436 18.546 19.000 -0.030 0.000 0.818 312 A HN 0.302 nan 8.150 nan 0.000 0.443 313 M N -0.455 119.144 119.600 -0.001 0.000 2.117 313 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 313 M C 2.172 178.539 176.300 0.112 0.000 1.065 313 M CA 1.511 56.831 55.300 0.034 0.000 1.114 313 M CB -0.335 32.334 32.600 0.114 0.000 1.361 313 M HN 0.374 nan 8.290 nan 0.000 0.408 314 R N -0.566 119.991 120.500 0.095 0.000 2.081 314 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 314 R C 2.089 178.437 176.300 0.080 0.000 1.131 314 R CA 1.719 57.883 56.100 0.106 0.000 0.960 314 R CB -0.496 29.846 30.300 0.071 0.000 0.856 314 R HN 0.541 nan 8.270 nan 0.000 0.436 315 E N 0.326 120.547 120.200 0.034 0.000 2.077 315 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 315 E C 2.132 178.730 176.600 -0.003 0.000 0.989 315 E CA 1.078 57.484 56.400 0.009 0.000 0.800 315 E CB -0.030 29.665 29.700 -0.009 0.000 0.746 315 E HN 0.301 nan 8.360 nan 0.000 0.452 316 R N 0.427 120.905 120.500 -0.036 0.000 2.081 316 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 316 R C 2.630 178.971 176.300 0.069 0.000 1.131 316 R CA 1.299 57.343 56.100 -0.093 0.000 0.960 316 R CB -0.424 29.644 30.300 -0.387 0.000 0.856 316 R HN 0.026 nan 8.270 nan 0.000 0.436 317 S N 0.635 116.494 115.700 0.266 0.000 2.368 317 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 317 S C 1.810 176.401 174.600 -0.014 0.000 1.030 317 S CA 1.206 59.626 58.200 0.365 0.000 0.999 317 S CB -0.042 63.438 63.200 0.466 0.000 0.844 317 S HN 0.205 nan 8.310 nan 0.000 0.459 318 E N 0.971 121.183 120.200 0.019 0.000 2.077 318 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 318 E C 2.080 178.632 176.600 -0.080 0.000 0.989 318 E CA 0.915 57.296 56.400 -0.031 0.000 0.800 318 E CB -0.729 28.972 29.700 0.003 0.000 0.746 318 E HN 0.533 nan 8.360 nan 0.000 0.452 319 L N 0.788 121.974 121.223 -0.063 0.000 2.046 319 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 319 L C 2.153 178.956 176.870 -0.112 0.000 1.077 319 L CA 2.272 57.073 54.840 -0.065 0.000 0.747 319 L CB -0.754 41.280 42.059 -0.041 0.000 0.896 319 L HN 0.041 nan 8.230 nan 0.000 0.432 320 A N -0.424 122.282 122.820 -0.190 0.000 1.902 320 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 320 A C 2.564 179.909 177.584 -0.398 0.000 1.181 320 A CA 1.770 53.628 52.037 -0.299 0.000 0.623 320 A CB -0.686 18.038 19.000 -0.460 0.000 0.818 320 A HN 0.512 nan 8.150 nan 0.000 0.443 321 R N -0.281 119.910 120.500 -0.516 0.000 2.081 321 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 321 R C 2.309 178.544 176.300 -0.108 0.000 1.131 321 R CA 1.825 57.757 56.100 -0.280 0.000 0.960 321 R CB -0.236 29.965 30.300 -0.166 0.000 0.856 321 R HN 0.592 nan 8.270 nan 0.000 0.436 322 K N -0.603 119.742 120.400 -0.092 0.000 2.057 322 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 322 K C 1.916 178.499 176.600 -0.028 0.000 1.049 322 K CA 1.600 57.861 56.287 -0.042 0.000 0.931 322 K CB -0.301 32.179 32.500 -0.034 0.000 0.714 322 K HN 0.291 nan 8.250 nan 0.000 0.440 323 G N 1.230 110.007 108.800 -0.039 0.000 2.422 323 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 323 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 323 G C 1.443 176.350 174.900 0.012 0.000 1.146 323 G CA 0.817 45.911 45.100 -0.010 0.000 0.769 323 G HN 0.284 nan 8.290 nan 0.000 0.547 324 I N 1.049 121.622 120.570 0.004 0.000 2.761 324 I HA 0.016 4.186 4.170 -0.000 0.000 0.261 324 I C 2.896 179.030 176.117 0.028 0.000 1.198 324 I CA 0.662 61.981 61.300 0.032 0.000 1.482 324 I CB 0.045 38.080 38.000 0.058 0.000 1.100 324 I HN 0.226 nan 8.210 nan 0.000 0.445 325 A N 0.673 123.503 122.820 0.017 0.000 2.208 325 A HA 0.045 4.365 4.320 -0.000 0.000 0.209 325 A C 2.090 179.684 177.584 0.017 0.000 1.161 325 A CA 0.456 52.504 52.037 0.018 0.000 0.782 325 A CB -0.299 18.709 19.000 0.013 0.000 0.816 325 A HN 0.313 nan 8.150 nan 0.000 0.477 326 R N -0.735 119.776 120.500 0.018 0.000 2.334 326 R HA 0.390 4.730 4.340 -0.000 0.000 0.212 326 R C 0.740 177.058 176.300 0.029 0.000 0.897 326 R CA 0.495 56.607 56.100 0.020 0.000 1.056 326 R CB 0.325 30.636 30.300 0.017 0.000 1.046 326 R HN 0.394 nan 8.270 nan 0.000 0.513 327 A N 1.192 124.034 122.820 0.036 0.000 2.252 327 A HA 0.390 4.710 4.320 -0.000 0.000 0.305 327 A C -0.292 177.314 177.584 0.036 0.000 1.097 327 A CA -0.666 51.401 52.037 0.049 0.000 0.849 327 A CB 0.567 19.609 19.000 0.070 0.000 1.142 327 A HN -0.078 nan 8.150 nan 0.000 0.499 328 K N 0.923 121.347 120.400 0.041 0.000 2.414 328 K HA 0.230 4.550 4.320 -0.000 0.000 0.272 328 K C 0.071 176.680 176.600 0.015 0.000 0.993 328 K CA 0.216 56.520 56.287 0.029 0.000 0.964 328 K CB 0.380 32.902 32.500 0.037 0.000 0.925 328 K HN 0.580 nan 8.250 nan 0.000 0.487 329 S N 0.560 116.267 115.700 0.011 0.000 2.610 329 S HA 0.441 4.911 4.470 -0.000 0.000 0.273 329 S C -0.118 174.485 174.600 0.005 0.000 1.274 329 S CA -0.863 57.340 58.200 0.006 0.000 1.023 329 S CB 1.176 64.381 63.200 0.008 0.000 0.962 329 S HN 0.301 nan 8.310 nan 0.000 0.523 330 V N 2.209 122.124 119.914 0.002 0.000 2.841 330 V HA 0.580 4.700 4.120 -0.000 0.000 0.310 330 V C -0.823 175.291 176.094 0.033 0.000 1.090 330 V CA -0.656 61.653 62.300 0.015 0.000 0.930 330 V CB 2.098 33.911 31.823 -0.017 0.000 1.014 330 V HN 0.643 nan 8.190 nan 0.000 0.425 331 V N 2.530 122.478 119.914 0.057 0.000 2.709 331 V HA 0.900 5.020 4.120 -0.000 0.000 0.308 331 V C -0.138 175.990 176.094 0.058 0.000 1.062 331 V CA -0.422 61.908 62.300 0.050 0.000 0.901 331 V CB 2.009 33.842 31.823 0.017 0.000 1.003 331 V HN 1.082 nan 8.190 nan 0.000 0.425 332 A N 5.971 128.803 122.820 0.019 0.000 2.343 332 A HA 0.974 5.294 4.320 -0.000 0.000 0.308 332 A C -1.037 176.498 177.584 -0.082 0.000 1.092 332 A CA -0.473 51.487 52.037 -0.129 0.000 0.751 332 A CB 1.228 20.143 19.000 -0.142 0.000 1.203 332 A HN 1.180 nan 8.150 nan 0.000 0.452 333 L N 0.129 121.296 121.223 -0.092 0.000 2.434 333 L HA 0.989 5.329 4.340 -0.000 0.000 0.260 333 L C -0.058 176.869 176.870 0.095 0.000 0.983 333 L CA -0.994 53.860 54.840 0.024 0.000 0.820 333 L CB 1.994 44.091 42.059 0.063 0.000 1.361 333 L HN 0.743 nan 8.230 nan 0.000 0.410 334 A N 1.999 124.912 122.820 0.155 0.000 2.409 334 A HA 0.626 4.946 4.320 -0.000 0.000 0.262 334 A C -0.790 176.987 177.584 0.322 0.000 1.113 334 A CA -0.072 52.073 52.037 0.179 0.000 0.790 334 A CB -0.133 18.938 19.000 0.118 0.000 1.046 334 A HN 0.919 nan 8.150 nan 0.000 0.496 335 Y N -1.128 119.217 120.300 0.074 0.000 2.634 335 Y HA 0.666 5.216 4.550 -0.000 0.000 0.340 335 Y C 0.974 176.891 175.900 0.029 0.000 1.058 335 Y CA -0.591 57.543 58.100 0.057 0.000 1.081 335 Y CB 1.140 39.620 38.460 0.033 0.000 1.295 335 Y HN 0.609 nan 8.280 nan 0.000 0.487 336 A N 1.271 124.084 122.820 -0.013 0.000 1.908 336 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 336 A C 2.023 179.408 177.584 -0.332 0.000 1.181 336 A CA 2.220 54.186 52.037 -0.119 0.000 0.627 336 A CB -1.727 17.268 19.000 -0.009 0.000 0.818 336 A HN 1.203 nan 8.150 nan 0.000 0.445 337 G N -1.922 106.549 108.800 -0.549 0.000 2.422 337 G HA2 0.285 4.245 3.960 -0.000 0.000 0.218 337 G HA3 0.285 4.245 3.960 -0.000 0.000 0.218 337 G C 0.954 175.347 174.900 -0.845 0.000 1.146 337 G CA 1.327 46.084 45.100 -0.572 0.000 0.769 337 G HN 1.332 nan 8.290 nan 0.000 0.547 338 G N -1.846 106.008 108.800 -1.577 0.000 2.528 338 G HA2 0.327 4.287 3.960 -0.000 0.000 0.078 338 G HA3 0.327 4.287 3.960 -0.000 0.000 0.078 338 G C -1.480 173.156 174.900 -0.441 0.000 1.008 338 G CA 0.323 45.016 45.100 -0.679 0.000 1.309 338 G HN 0.586 nan 8.290 nan 0.000 0.564 339 V N 0.984 120.884 119.914 -0.024 0.000 2.760 339 V HA 0.731 4.851 4.120 -0.000 0.000 0.309 339 V C -1.248 174.951 176.094 0.175 0.000 1.077 339 V CA -0.574 61.772 62.300 0.077 0.000 0.910 339 V CB 1.843 33.610 31.823 -0.093 0.000 1.008 339 V HN 0.859 nan 8.190 nan 0.000 0.424 340 L N 4.846 126.075 121.223 0.010 0.000 2.341 340 L HA 0.747 5.087 4.340 -0.000 0.000 0.278 340 L C -1.393 175.305 176.870 -0.287 0.000 1.005 340 L CA 0.073 54.850 54.840 -0.106 0.000 0.818 340 L CB 1.407 43.353 42.059 -0.188 0.000 1.259 340 L HN 0.448 nan 8.230 nan 0.000 0.418 341 F N 4.774 124.755 119.950 0.050 0.000 2.427 341 F HA 0.691 5.218 4.527 -0.000 0.000 0.346 341 F C -0.204 175.608 175.800 0.020 0.000 1.120 341 F CA -0.665 57.366 58.000 0.052 0.000 1.033 341 F CB 1.950 41.010 39.000 0.099 0.000 1.126 341 F HN 0.145 nan 8.300 nan 0.000 0.462 342 V N 2.988 123.006 119.914 0.174 0.000 2.524 342 V HA 0.812 4.932 4.120 -0.000 0.000 0.297 342 V C -0.636 175.511 176.094 0.088 0.000 1.035 342 V CA -0.823 61.536 62.300 0.099 0.000 0.867 342 V CB 1.454 33.299 31.823 0.036 0.000 1.004 342 V HN 0.895 nan 8.190 nan 0.000 0.426 343 A N 3.754 126.622 122.820 0.081 0.000 2.414 343 A HA 0.835 5.155 4.320 -0.000 0.000 0.306 343 A C -0.287 177.324 177.584 0.045 0.000 1.054 343 A CA -0.753 51.318 52.037 0.057 0.000 0.724 343 A CB 1.238 20.271 19.000 0.055 0.000 1.267 343 A HN 0.975 nan 8.150 nan 0.000 0.418 344 E N 1.626 121.846 120.200 0.032 0.000 2.290 344 E HA 0.401 4.751 4.350 -0.000 0.000 0.277 344 E C -0.691 175.930 176.600 0.035 0.000 1.035 344 E CA -0.478 55.939 56.400 0.028 0.000 0.873 344 E CB 0.697 30.409 29.700 0.020 0.000 1.029 344 E HN 0.385 nan 8.360 nan 0.000 0.419 345 N N 4.380 123.101 118.700 0.035 0.000 2.599 345 N HA 0.205 4.945 4.740 -0.000 0.000 0.283 345 N C -2.468 173.057 175.510 0.025 0.000 1.160 345 N CA -2.024 51.049 53.050 0.039 0.000 0.869 345 N CB 1.844 40.366 38.487 0.058 0.000 1.448 345 N HN 0.204 nan 8.380 nan 0.000 0.535 346 P HA -0.039 nan 4.420 nan 0.000 0.214 346 P C 0.335 177.634 177.300 -0.001 0.000 1.162 346 P CA 0.658 63.761 63.100 0.006 0.000 0.874 346 P CB 0.107 31.808 31.700 0.001 0.000 0.784 347 S N 0.118 115.811 115.700 -0.012 0.000 2.558 347 S HA -0.056 4.414 4.470 -0.000 0.000 0.291 347 S C 1.338 175.932 174.600 -0.011 0.000 1.306 347 S CA -0.192 57.991 58.200 -0.028 0.000 1.056 347 S CB 0.147 63.306 63.200 -0.070 0.000 0.836 347 S HN 0.176 nan 8.310 nan 0.000 0.504 348 R N 1.621 122.114 120.500 -0.012 0.000 2.334 348 R HA 0.178 4.518 4.340 -0.000 0.000 0.212 348 R C 1.103 177.406 176.300 0.005 0.000 0.897 348 R CA 0.719 56.822 56.100 0.004 0.000 1.056 348 R CB -0.186 30.116 30.300 0.004 0.000 1.046 348 R HN 0.609 nan 8.270 nan 0.000 0.513 349 S N 0.228 115.918 115.700 -0.017 0.000 2.524 349 S HA 0.301 4.771 4.470 -0.000 0.000 0.222 349 S C 0.603 175.182 174.600 -0.035 0.000 1.040 349 S CA -0.560 57.629 58.200 -0.017 0.000 0.915 349 S CB 0.218 63.400 63.200 -0.030 0.000 0.831 349 S HN 0.093 nan 8.310 nan 0.000 0.492 350 L N 2.530 123.693 121.223 -0.100 0.000 2.282 350 L HA 0.516 4.856 4.340 -0.000 0.000 0.288 350 L C -0.418 176.464 176.870 0.021 0.000 1.033 350 L CA -0.365 54.348 54.840 -0.211 0.000 0.807 350 L CB 1.315 43.023 42.059 -0.585 0.000 1.209 350 L HN 0.182 nan 8.230 nan 0.000 0.423 351 Q N 2.780 122.736 119.800 0.261 0.000 2.337 351 Q HA 0.355 4.695 4.340 -0.000 0.000 0.266 351 Q C -0.351 175.966 176.000 0.530 0.000 1.023 351 Q CA -0.710 55.289 55.803 0.326 0.000 0.829 351 Q CB 2.887 31.774 28.738 0.249 0.000 1.306 351 Q HN 0.499 nan 8.270 nan 0.000 0.449 352 K N 1.016 121.635 120.400 0.364 0.000 2.354 352 K HA 0.314 4.634 4.320 -0.000 0.000 0.194 352 K C 0.167 176.839 176.600 0.119 0.000 1.038 352 K CA 0.415 56.850 56.287 0.246 0.000 1.052 352 K CB 0.777 33.312 32.500 0.059 0.000 0.861 352 K HN 0.474 nan 8.250 nan 0.000 0.535 353 I N 0.118 120.787 120.570 0.165 0.000 2.569 353 I HA 0.251 4.421 4.170 -0.000 0.000 0.296 353 I C -0.523 175.684 176.117 0.151 0.000 1.028 353 I CA -0.800 60.549 61.300 0.082 0.000 1.082 353 I CB 2.132 40.171 38.000 0.064 0.000 1.264 353 I HN -0.158 nan 8.210 nan 0.000 0.429 354 S N 3.639 119.352 115.700 0.021 0.000 2.588 354 S HA 0.293 4.763 4.470 -0.000 0.000 0.269 354 S C -1.195 172.904 174.600 -0.835 0.000 1.157 354 S CA -0.697 57.315 58.200 -0.313 0.000 0.824 354 S CB 1.912 65.033 63.200 -0.132 0.000 1.126 354 S HN 0.702 nan 8.310 nan 0.000 0.464 355 E N 1.767 121.212 120.200 -1.259 0.000 2.373 355 E HA 0.366 4.716 4.350 -0.000 0.000 0.263 355 E C 0.008 176.427 176.600 -0.302 0.000 1.073 355 E CA -0.292 55.591 56.400 -0.861 0.000 0.894 355 E CB 0.594 29.895 29.700 -0.666 0.000 1.008 355 E HN 0.642 nan 8.360 nan 0.000 0.420 356 L N 2.543 123.721 121.223 -0.075 0.000 2.614 356 L HA 0.272 4.612 4.340 -0.000 0.000 0.185 356 L C -0.026 176.958 176.870 0.190 0.000 1.098 356 L CA -0.099 54.773 54.840 0.053 0.000 0.852 356 L CB 0.403 42.551 42.059 0.147 0.000 1.213 356 L HN 0.595 nan 8.230 nan 0.000 0.491 357 Y N -0.489 119.834 120.300 0.039 0.000 2.818 357 Y HA 0.175 4.725 4.550 -0.000 0.000 0.322 357 Y C 0.665 176.610 175.900 0.074 0.000 1.323 357 Y CA -0.921 57.212 58.100 0.054 0.000 1.090 357 Y CB 0.798 39.300 38.460 0.070 0.000 1.328 357 Y HN -0.026 nan 8.280 nan 0.000 0.482 358 D N 0.291 120.654 120.400 -0.061 0.000 2.177 358 D HA -0.196 4.444 4.640 -0.000 0.000 0.189 358 D C 1.175 177.525 176.300 0.084 0.000 1.002 358 D CA 1.898 55.888 54.000 -0.016 0.000 0.845 358 D CB 0.085 40.901 40.800 0.026 0.000 0.960 358 D HN 0.348 nan 8.370 nan 0.000 0.447 359 R N 0.029 120.583 120.500 0.090 0.000 2.427 359 R HA 0.214 4.554 4.340 -0.000 0.000 0.262 359 R C 0.231 176.616 176.300 0.142 0.000 0.943 359 R CA -0.138 55.992 56.100 0.051 0.000 1.081 359 R CB 0.115 30.314 30.300 -0.170 0.000 1.166 359 R HN 0.195 nan 8.270 nan 0.000 0.534 360 V N -1.106 118.933 119.914 0.208 0.000 2.540 360 V HA 0.890 5.010 4.120 -0.000 0.000 0.302 360 V C -0.149 176.112 176.094 0.280 0.000 1.035 360 V CA -0.658 61.792 62.300 0.251 0.000 0.873 360 V CB 1.768 33.731 31.823 0.233 0.000 0.992 360 V HN 0.206 nan 8.190 nan 0.000 0.428 361 G N 4.332 113.351 108.800 0.366 0.000 2.601 361 G HA2 0.778 4.738 3.960 -0.000 0.000 0.317 361 G HA3 0.778 4.738 3.960 -0.000 0.000 0.317 361 G C -1.477 173.597 174.900 0.290 0.000 1.246 361 G CA -0.686 44.609 45.100 0.325 0.000 1.012 361 G HN 1.356 nan 8.290 nan 0.000 0.494 362 F N -0.153 119.700 119.950 -0.161 0.000 2.605 362 F HA 0.696 5.223 4.527 -0.000 0.000 0.320 362 F C -0.680 174.938 175.800 -0.303 0.000 1.159 362 F CA -1.022 56.909 58.000 -0.116 0.000 0.999 362 F CB 1.455 40.437 39.000 -0.030 0.000 1.258 362 F HN 0.799 nan 8.300 nan 0.000 0.464 363 A N 4.164 126.553 122.820 -0.719 0.000 2.414 363 A HA 1.015 5.335 4.320 -0.000 0.000 0.306 363 A C -1.617 175.459 177.584 -0.848 0.000 1.054 363 A CA -0.146 51.519 52.037 -0.620 0.000 0.724 363 A CB 1.393 20.273 19.000 -0.201 0.000 1.267 363 A HN 1.785 nan 8.150 nan 0.000 0.418 364 A N 0.441 122.787 122.820 -0.790 0.000 2.515 364 A HA 0.989 5.309 4.320 -0.000 0.000 0.296 364 A C -0.366 176.760 177.584 -0.764 0.000 1.094 364 A CA -0.054 51.486 52.037 -0.827 0.000 0.718 364 A CB 1.534 19.960 19.000 -0.956 0.000 1.307 364 A HN 2.511 nan 8.150 nan 0.000 0.408 365 A N -0.321 122.180 122.820 -0.531 0.000 2.454 365 A HA 1.012 5.332 4.320 -0.000 0.000 0.302 365 A C 0.306 177.805 177.584 -0.142 0.000 1.079 365 A CA 0.199 52.040 52.037 -0.327 0.000 0.731 365 A CB 1.279 20.192 19.000 -0.144 0.000 1.299 365 A HN 2.862 nan 8.150 nan 0.000 0.413 366 G N 0.452 109.284 108.800 0.053 0.000 2.255 366 G HA2 0.104 4.064 3.960 -0.000 0.000 0.216 366 G HA3 0.104 4.064 3.960 -0.000 0.000 0.216 366 G C -0.590 174.523 174.900 0.354 0.000 1.307 366 G CA -0.303 44.909 45.100 0.187 0.000 1.162 366 G HN 0.831 nan 8.290 nan 0.000 0.494 367 K N 0.447 121.011 120.400 0.273 0.000 2.349 367 K HA 0.436 4.756 4.320 -0.000 0.000 0.288 367 K C 1.130 177.788 176.600 0.098 0.000 1.058 367 K CA -0.372 56.016 56.287 0.168 0.000 0.953 367 K CB 0.363 32.878 32.500 0.026 0.000 0.997 367 K HN 0.399 nan 8.250 nan 0.000 0.477 368 F N 5.589 125.449 119.950 -0.151 0.000 2.026 368 F HA -0.332 4.195 4.527 -0.000 0.000 0.296 368 F C 2.101 177.493 175.800 -0.679 0.000 1.133 368 F CA 2.387 59.981 58.000 -0.677 0.000 1.188 368 F CB -0.301 38.488 39.000 -0.351 0.000 0.968 368 F HN 0.778 nan 8.300 nan 0.000 0.476 369 N N 0.517 119.047 118.700 -0.284 0.000 2.242 369 N HA -0.277 4.463 4.740 -0.000 0.000 0.191 369 N C 1.400 176.650 175.510 -0.433 0.000 1.005 369 N CA 2.231 55.082 53.050 -0.332 0.000 0.877 369 N CB -0.915 37.501 38.487 -0.119 0.000 0.983 369 N HN 0.598 nan 8.380 nan 0.000 0.439 370 E N -0.094 119.835 120.200 -0.451 0.000 2.075 370 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 370 E C 1.840 178.338 176.600 -0.169 0.000 0.969 370 E CA 0.948 57.060 56.400 -0.481 0.000 0.815 370 E CB -0.289 28.936 29.700 -0.791 0.000 0.776 370 E HN 0.565 nan 8.360 nan 0.000 0.457 371 F N 1.312 121.190 119.950 -0.120 0.000 2.367 371 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 371 F C 1.599 177.366 175.800 -0.054 0.000 1.094 371 F CA 0.930 58.935 58.000 0.008 0.000 1.409 371 F CB -0.533 38.494 39.000 0.044 0.000 1.064 371 F HN -0.119 nan 8.300 nan 0.000 0.528 372 D N 0.923 120.860 120.400 -0.771 0.000 2.078 372 D HA -0.247 4.393 4.640 -0.000 0.000 0.193 372 D C 2.057 178.187 176.300 -0.283 0.000 0.990 372 D CA 1.878 55.491 54.000 -0.644 0.000 0.827 372 D CB -0.390 39.652 40.800 -1.263 0.000 0.975 372 D HN 0.252 nan 8.370 nan 0.000 0.451 373 N N -0.462 118.092 118.700 -0.244 0.000 2.089 373 N HA -0.218 4.522 4.740 -0.000 0.000 0.198 373 N C 1.840 177.379 175.510 0.047 0.000 1.017 373 N CA 1.656 54.672 53.050 -0.057 0.000 0.880 373 N CB -0.368 38.131 38.487 0.020 0.000 1.042 373 N HN 0.278 nan 8.380 nan 0.000 0.446 374 L N -0.208 121.097 121.223 0.138 0.000 2.046 374 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 374 L C 2.686 179.654 176.870 0.164 0.000 1.077 374 L CA 1.196 56.176 54.840 0.234 0.000 0.747 374 L CB -0.518 41.702 42.059 0.268 0.000 0.896 374 L HN 0.312 nan 8.230 nan 0.000 0.432 375 R N 0.466 120.901 120.500 -0.107 0.000 2.091 375 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 375 R C 2.472 178.628 176.300 -0.240 0.000 1.136 375 R CA 1.549 57.322 56.100 -0.545 0.000 0.959 375 R CB -0.066 29.814 30.300 -0.700 0.000 0.856 375 R HN 0.318 nan 8.270 nan 0.000 0.437 376 R N -0.815 119.610 120.500 -0.126 0.000 2.066 376 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 376 R C 2.430 178.719 176.300 -0.017 0.000 1.131 376 R CA 1.310 57.368 56.100 -0.070 0.000 0.955 376 R CB -0.598 29.669 30.300 -0.055 0.000 0.851 376 R HN 0.382 nan 8.270 nan 0.000 0.432 377 G N 0.352 109.165 108.800 0.021 0.000 2.442 377 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 377 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 377 G C 1.472 176.384 174.900 0.019 0.000 1.141 377 G CA 0.980 46.102 45.100 0.036 0.000 0.763 377 G HN 0.466 nan 8.290 nan 0.000 0.554 378 G N 1.056 109.859 108.800 0.005 0.000 2.414 378 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.215 378 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.215 378 G C 1.772 176.689 174.900 0.029 0.000 1.188 378 G CA 0.785 45.835 45.100 -0.084 0.000 0.783 378 G HN 0.427 nan 8.290 nan 0.000 0.537 379 I N 0.105 120.681 120.570 0.010 0.000 2.151 379 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 379 I C 3.058 179.211 176.117 0.062 0.000 1.080 379 I CA 1.161 62.484 61.300 0.038 0.000 1.339 379 I CB -0.297 37.695 38.000 -0.015 0.000 1.039 379 I HN 0.151 nan 8.210 nan 0.000 0.409 380 Q N 0.321 120.147 119.800 0.044 0.000 2.029 380 Q HA -0.275 4.065 4.340 -0.000 0.000 0.209 380 Q C 2.211 178.247 176.000 0.059 0.000 0.999 380 Q CA 2.277 58.107 55.803 0.044 0.000 0.857 380 Q CB -0.661 28.102 28.738 0.042 0.000 0.926 380 Q HN 0.513 nan 8.270 nan 0.000 0.415 381 F N 0.663 120.571 119.950 -0.070 0.000 2.075 381 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 381 F C 2.199 177.942 175.800 -0.095 0.000 1.113 381 F CA 1.787 59.733 58.000 -0.089 0.000 1.218 381 F CB -0.522 38.390 39.000 -0.148 0.000 0.984 381 F HN 0.086 nan 8.300 nan 0.000 0.472 382 A N 0.258 123.091 122.820 0.023 0.000 1.859 382 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 382 A C 2.085 179.512 177.584 -0.261 0.000 1.198 382 A CA 2.242 54.154 52.037 -0.207 0.000 0.629 382 A CB -1.340 17.629 19.000 -0.051 0.000 0.830 382 A HN 0.517 nan 8.150 nan 0.000 0.446 383 D N -1.022 119.408 120.400 0.050 0.000 2.149 383 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 383 D C 2.052 178.387 176.300 0.059 0.000 0.990 383 D CA 1.798 55.917 54.000 0.199 0.000 0.839 383 D CB -0.452 40.435 40.800 0.147 0.000 0.948 383 D HN 0.431 nan 8.370 nan 0.000 0.460 384 T N 1.032 115.544 114.554 -0.070 0.000 2.674 384 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 384 T C 1.942 176.583 174.700 -0.097 0.000 1.039 384 T CA 0.795 62.844 62.100 -0.085 0.000 1.150 384 T CB 0.120 68.899 68.868 -0.148 0.000 0.864 384 T HN 0.077 nan 8.240 nan 0.000 0.427 385 R N 0.755 121.071 120.500 -0.306 0.000 2.083 385 R HA -0.048 4.292 4.340 -0.000 0.000 0.237 385 R C 2.800 179.100 176.300 -0.000 0.000 1.137 385 R CA 1.645 57.632 56.100 -0.188 0.000 0.951 385 R CB -1.417 28.605 30.300 -0.462 0.000 0.851 385 R HN 0.500 nan 8.270 nan 0.000 0.434 386 G N -0.264 108.487 108.800 -0.081 0.000 2.450 386 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 386 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 386 G C 1.384 176.388 174.900 0.174 0.000 1.130 386 G CA 0.648 45.804 45.100 0.093 0.000 0.760 386 G HN 0.360 nan 8.290 nan 0.000 0.557 387 Y N 1.431 121.750 120.300 0.032 0.000 2.243 387 Y HA 0.302 4.852 4.550 -0.000 0.000 0.293 387 Y C 2.744 178.607 175.900 -0.062 0.000 1.124 387 Y CA 0.915 59.015 58.100 0.000 0.000 1.159 387 Y CB -0.075 38.377 38.460 -0.014 0.000 1.008 387 Y HN 0.202 nan 8.280 nan 0.000 0.527 388 A N -1.854 120.933 122.820 -0.054 0.000 2.208 388 A HA 0.126 4.446 4.320 -0.000 0.000 0.209 388 A C 0.362 177.546 177.584 -0.667 0.000 1.161 388 A CA 0.673 52.512 52.037 -0.330 0.000 0.782 388 A CB -0.457 18.375 19.000 -0.279 0.000 0.816 388 A HN 0.557 nan 8.150 nan 0.000 0.477 389 Y N -0.431 119.805 120.300 -0.106 0.000 2.473 389 Y HA 0.362 4.912 4.550 -0.000 0.000 0.094 389 Y C -0.319 175.536 175.900 -0.075 0.000 0.933 389 Y CA -0.327 57.720 58.100 -0.089 0.000 1.798 389 Y CB 0.091 38.504 38.460 -0.079 0.000 1.118 389 Y HN 0.273 nan 8.280 nan 0.000 0.223 390 D N -1.098 119.397 120.400 0.160 0.000 2.493 390 D HA 0.386 5.026 4.640 -0.000 0.000 0.239 390 D C 0.045 176.415 176.300 0.116 0.000 1.049 390 D CA -0.830 53.221 54.000 0.086 0.000 1.008 390 D CB 1.233 42.069 40.800 0.060 0.000 1.398 390 D HN 0.088 nan 8.370 nan 0.000 0.513 391 R N -0.599 119.992 120.500 0.151 0.000 2.235 391 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 391 R C 1.211 177.673 176.300 0.270 0.000 1.059 391 R CA 0.611 56.884 56.100 0.289 0.000 0.997 391 R CB 0.023 30.501 30.300 0.297 0.000 0.884 391 R HN 0.342 nan 8.270 nan 0.000 0.462 392 R N -0.037 120.547 120.500 0.140 0.000 2.317 392 R HA -0.028 4.312 4.340 -0.000 0.000 0.208 392 R C 0.930 177.271 176.300 0.068 0.000 0.914 392 R CA 0.415 56.575 56.100 0.101 0.000 1.060 392 R CB 0.128 30.388 30.300 -0.067 0.000 1.015 392 R HN 0.179 nan 8.270 nan 0.000 0.498 393 D N 0.112 120.529 120.400 0.028 0.000 2.234 393 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 393 D C 0.039 176.300 176.300 -0.065 0.000 0.962 393 D CA 0.424 54.397 54.000 -0.045 0.000 0.855 393 D CB 0.435 41.174 40.800 -0.101 0.000 0.951 393 D HN -0.167 nan 8.370 nan 0.000 0.500 394 V N 1.518 121.382 119.914 -0.082 0.000 2.470 394 V HA 0.325 4.445 4.120 -0.000 0.000 0.276 394 V C 0.489 176.599 176.094 0.027 0.000 1.040 394 V CA 0.314 62.532 62.300 -0.137 0.000 1.008 394 V CB 0.598 32.102 31.823 -0.531 0.000 0.990 394 V HN 0.362 nan 8.190 nan 0.000 0.477 395 T N 1.186 115.754 114.554 0.023 0.000 2.903 395 T HA 0.565 4.915 4.350 -0.000 0.000 0.299 395 T C 1.118 175.838 174.700 0.034 0.000 1.093 395 T CA -0.044 62.093 62.100 0.062 0.000 1.002 395 T CB 1.798 70.695 68.868 0.048 0.000 1.127 395 T HN 0.593 nan 8.240 nan 0.000 0.488 396 G N 0.952 109.798 108.800 0.077 0.000 2.459 396 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 396 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 396 G C 1.514 176.259 174.900 -0.259 0.000 1.183 396 G CA 0.629 45.760 45.100 0.052 0.000 0.776 396 G HN 0.758 nan 8.290 nan 0.000 0.552 397 R N 0.498 120.849 120.500 -0.249 0.000 2.133 397 R HA -0.193 4.147 4.340 -0.000 0.000 0.245 397 R C 2.577 178.682 176.300 -0.326 0.000 1.137 397 R CA 2.444 58.296 56.100 -0.413 0.000 0.947 397 R CB -0.896 29.350 30.300 -0.089 0.000 0.865 397 R HN 0.607 nan 8.270 nan 0.000 0.437 398 Q N 0.020 119.719 119.800 -0.169 0.000 1.993 398 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 398 Q C 2.486 178.368 176.000 -0.196 0.000 0.984 398 Q CA 1.738 57.463 55.803 -0.130 0.000 0.837 398 Q CB -0.154 28.563 28.738 -0.035 0.000 0.902 398 Q HN 0.389 nan 8.270 nan 0.000 0.423 399 L N 0.285 121.407 121.223 -0.168 0.000 2.013 399 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 399 L C 2.602 179.319 176.870 -0.255 0.000 1.073 399 L CA 1.208 55.894 54.840 -0.257 0.000 0.753 399 L CB -0.659 41.345 42.059 -0.092 0.000 0.890 399 L HN 0.357 nan 8.230 nan 0.000 0.432 400 A N 0.073 122.789 122.820 -0.174 0.000 1.883 400 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 400 A C 2.106 179.615 177.584 -0.126 0.000 1.186 400 A CA 2.205 54.179 52.037 -0.106 0.000 0.624 400 A CB -0.833 17.939 19.000 -0.379 0.000 0.822 400 A HN 0.497 nan 8.150 nan 0.000 0.444 401 N N 0.315 118.887 118.700 -0.213 0.000 2.060 401 N HA -0.164 4.576 4.740 -0.000 0.000 0.195 401 N C 1.652 177.044 175.510 -0.197 0.000 1.028 401 N CA 2.040 54.985 53.050 -0.176 0.000 0.861 401 N CB -0.564 37.817 38.487 -0.176 0.000 1.029 401 N HN 0.218 nan 8.380 nan 0.000 0.428 402 V N 0.237 119.952 119.914 -0.332 0.000 2.295 402 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 402 V C 1.929 177.849 176.094 -0.291 0.000 1.049 402 V CA 1.518 63.541 62.300 -0.462 0.000 1.024 402 V CB -0.851 30.408 31.823 -0.941 0.000 0.648 402 V HN 0.261 nan 8.190 nan 0.000 0.447 403 Y N 0.734 120.919 120.300 -0.191 0.000 2.207 403 Y HA -0.181 4.369 4.550 -0.000 0.000 0.287 403 Y C 2.498 178.341 175.900 -0.094 0.000 1.156 403 Y CA 0.925 58.963 58.100 -0.104 0.000 1.182 403 Y CB -1.171 37.269 38.460 -0.033 0.000 0.979 403 Y HN 0.197 nan 8.280 nan 0.000 0.521 404 A N -0.076 122.775 122.820 0.052 0.000 1.858 404 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 404 A C 2.144 179.710 177.584 -0.031 0.000 1.190 404 A CA 1.905 53.936 52.037 -0.009 0.000 0.617 404 A CB -0.787 18.189 19.000 -0.040 0.000 0.827 404 A HN 0.526 nan 8.150 nan 0.000 0.443 405 Q N -0.999 118.767 119.800 -0.058 0.000 2.226 405 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 405 Q C 2.058 178.028 176.000 -0.049 0.000 0.975 405 Q CA 1.711 57.478 55.803 -0.059 0.000 0.866 405 Q CB -0.308 28.381 28.738 -0.082 0.000 0.915 405 Q HN 0.704 nan 8.270 nan 0.000 0.440 406 T N 1.102 115.628 114.554 -0.047 0.000 2.770 406 T HA -0.019 4.331 4.350 -0.000 0.000 0.258 406 T C 1.895 176.563 174.700 -0.055 0.000 1.039 406 T CA 0.548 62.619 62.100 -0.048 0.000 1.143 406 T CB -0.120 68.733 68.868 -0.025 0.000 0.866 406 T HN 0.155 nan 8.240 nan 0.000 0.428 407 L N 0.827 122.038 121.223 -0.021 0.000 2.046 407 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 407 L C 2.971 179.860 176.870 0.030 0.000 1.077 407 L CA 1.367 56.198 54.840 -0.014 0.000 0.747 407 L CB -0.986 41.082 42.059 0.015 0.000 0.896 407 L HN 0.379 nan 8.230 nan 0.000 0.432 408 G N -0.921 107.883 108.800 0.007 0.000 2.446 408 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 408 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 408 G C 1.565 176.514 174.900 0.081 0.000 1.168 408 G CA 1.372 46.490 45.100 0.031 0.000 0.771 408 G HN 0.268 nan 8.290 nan 0.000 0.551 409 T N 1.283 115.854 114.554 0.028 0.000 2.674 409 T HA -0.061 4.289 4.350 -0.000 0.000 0.265 409 T C 2.406 177.121 174.700 0.025 0.000 1.039 409 T CA 1.091 63.203 62.100 0.020 0.000 1.150 409 T CB -0.208 68.650 68.868 -0.015 0.000 0.864 409 T HN 0.247 nan 8.240 nan 0.000 0.427 410 I N 0.312 120.875 120.570 -0.012 0.000 2.151 410 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 410 I C 2.128 178.287 176.117 0.070 0.000 1.080 410 I CA 1.547 62.828 61.300 -0.033 0.000 1.339 410 I CB -0.425 37.452 38.000 -0.206 0.000 1.039 410 I HN 0.173 nan 8.210 nan 0.000 0.409 411 F N 1.183 121.136 119.950 0.005 0.000 2.269 411 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 411 F C 2.389 178.215 175.800 0.043 0.000 1.082 411 F CA 1.718 59.753 58.000 0.058 0.000 1.360 411 F CB -0.211 38.838 39.000 0.081 0.000 1.041 411 F HN -0.061 nan 8.300 nan 0.000 0.512 412 T N -0.750 113.873 114.554 0.116 0.000 2.866 412 T HA -0.026 4.324 4.350 -0.000 0.000 0.250 412 T C 1.556 176.242 174.700 -0.023 0.000 1.033 412 T CA 1.314 63.439 62.100 0.042 0.000 1.145 412 T CB 0.003 68.925 68.868 0.091 0.000 0.866 412 T HN 0.266 nan 8.240 nan 0.000 0.434 413 E N 0.065 120.262 120.200 -0.006 0.000 2.473 413 E HA 0.191 4.541 4.350 -0.000 0.000 0.204 413 E C 0.722 177.314 176.600 -0.013 0.000 0.994 413 E CA -0.055 56.339 56.400 -0.011 0.000 0.945 413 E CB 0.651 30.350 29.700 -0.001 0.000 0.990 413 E HN 0.443 nan 8.360 nan 0.000 0.493 414 Q N -0.191 119.602 119.800 -0.012 0.000 2.185 414 Q HA 0.382 4.722 4.340 -0.000 0.000 0.225 414 Q C 0.943 176.938 176.000 -0.008 0.000 0.983 414 Q CA -0.095 55.710 55.803 0.004 0.000 0.950 414 Q CB 1.252 30.010 28.738 0.034 0.000 1.176 414 Q HN 0.088 nan 8.270 nan 0.000 0.510 415 A N 1.042 123.867 122.820 0.009 0.000 1.898 415 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 415 A C 0.698 178.275 177.584 -0.011 0.000 1.181 415 A CA 1.341 53.376 52.037 -0.004 0.000 0.620 415 A CB 0.160 19.163 19.000 0.006 0.000 0.819 415 A HN 0.485 nan 8.150 nan 0.000 0.442 416 K N 0.345 120.761 120.400 0.026 0.000 2.397 416 K HA 0.388 4.708 4.320 -0.000 0.000 0.253 416 K C -3.071 173.591 176.600 0.103 0.000 0.932 416 K CA -2.554 53.752 56.287 0.032 0.000 0.795 416 K CB 1.938 34.459 32.500 0.036 0.000 1.159 416 K HN 0.027 nan 8.250 nan 0.000 0.424 417 P HA -0.049 nan 4.420 nan 0.000 0.269 417 P C -0.849 176.666 177.300 0.357 0.000 1.209 417 P CA -0.064 63.172 63.100 0.227 0.000 0.776 417 P CB 0.303 32.145 31.700 0.238 0.000 0.876 418 Y N 0.934 121.334 120.300 0.167 0.000 2.465 418 Y HA 0.022 4.572 4.550 -0.000 0.000 0.331 418 Y C 1.361 177.352 175.900 0.153 0.000 1.102 418 Y CA -0.037 58.146 58.100 0.138 0.000 1.358 418 Y CB -0.102 38.441 38.460 0.139 0.000 1.213 418 Y HN 0.381 nan 8.280 nan 0.000 0.525 419 E N 3.601 123.896 120.200 0.158 0.000 1.972 419 E HA 0.323 4.673 4.350 -0.000 0.000 0.292 419 E C -0.593 176.097 176.600 0.150 0.000 1.193 419 E CA -0.317 56.149 56.400 0.110 0.000 1.228 419 E CB -0.112 29.611 29.700 0.039 0.000 1.167 419 E HN 0.380 nan 8.360 nan 0.000 0.479 420 V N -1.441 118.603 119.914 0.217 0.000 3.160 420 V HA 0.625 4.745 4.120 -0.000 0.000 0.310 420 V C -0.869 175.307 176.094 0.137 0.000 1.181 420 V CA -1.171 61.239 62.300 0.183 0.000 1.047 420 V CB 2.439 34.408 31.823 0.243 0.000 1.068 420 V HN 0.278 nan 8.190 nan 0.000 0.441 421 E N 1.062 121.273 120.200 0.019 0.000 2.274 421 E HA 0.656 5.006 4.350 -0.000 0.000 0.269 421 E C -1.991 174.510 176.600 -0.165 0.000 0.891 421 E CA -0.566 55.813 56.400 -0.035 0.000 0.784 421 E CB 1.802 31.495 29.700 -0.012 0.000 1.225 421 E HN 0.729 nan 8.360 nan 0.000 0.412 422 L N 2.891 124.002 121.223 -0.187 0.000 2.344 422 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 422 L C -0.726 176.003 176.870 -0.235 0.000 1.035 422 L CA -0.860 53.778 54.840 -0.337 0.000 0.807 422 L CB 1.691 43.520 42.059 -0.383 0.000 1.237 422 L HN 0.712 nan 8.230 nan 0.000 0.442 423 C N 2.911 122.034 119.300 -0.295 0.000 2.446 423 C HA 0.775 5.235 4.460 -0.000 0.000 0.329 423 C C -0.782 174.221 174.990 0.022 0.000 1.166 423 C CA -0.538 58.442 59.018 -0.064 0.000 1.341 423 C CB 0.622 28.375 27.740 0.023 0.000 1.970 423 C HN 0.499 nan 8.230 nan 0.000 0.452 424 V N 5.938 125.965 119.914 0.188 0.000 2.370 424 V HA 0.770 4.890 4.120 -0.000 0.000 0.283 424 V C 0.546 176.872 176.094 0.387 0.000 1.023 424 V CA -0.038 62.448 62.300 0.310 0.000 0.857 424 V CB 1.267 33.274 31.823 0.306 0.000 0.985 424 V HN 1.111 nan 8.190 nan 0.000 0.443 425 A N 4.284 127.355 122.820 0.418 0.000 2.343 425 A HA 0.792 5.112 4.320 -0.000 0.000 0.316 425 A C -0.468 177.306 177.584 0.318 0.000 1.104 425 A CA -0.584 51.664 52.037 0.353 0.000 0.768 425 A CB 1.248 20.446 19.000 0.330 0.000 1.213 425 A HN 0.829 nan 8.150 nan 0.000 0.456 426 E N 1.768 122.114 120.200 0.244 0.000 2.221 426 E HA 0.699 5.049 4.350 -0.000 0.000 0.268 426 E C -1.564 175.104 176.600 0.113 0.000 0.933 426 E CA -0.550 55.964 56.400 0.189 0.000 0.809 426 E CB 1.960 31.776 29.700 0.194 0.000 1.190 426 E HN 0.460 nan 8.360 nan 0.000 0.406 427 V N 1.618 121.577 119.914 0.074 0.000 3.074 427 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 427 V C -0.598 175.489 176.094 -0.013 0.000 1.117 427 V CA -0.385 61.930 62.300 0.025 0.000 1.014 427 V CB 1.938 33.779 31.823 0.030 0.000 1.057 427 V HN 0.941 nan 8.190 nan 0.000 0.438 428 A N 1.571 124.385 122.820 -0.009 0.000 2.425 428 A HA 0.434 4.754 4.320 -0.000 0.000 0.242 428 A C -0.179 177.409 177.584 0.007 0.000 1.077 428 A CA 0.152 52.200 52.037 0.018 0.000 0.781 428 A CB -0.282 18.730 19.000 0.020 0.000 1.020 428 A HN 0.964 nan 8.150 nan 0.000 0.494 429 H N -0.351 118.764 119.070 0.075 0.000 2.757 429 H HA 0.155 4.711 4.556 -0.000 0.000 0.370 429 H C 0.897 176.293 175.328 0.113 0.000 1.172 429 H CA 1.245 57.358 56.048 0.109 0.000 1.426 429 H CB 0.126 29.953 29.762 0.108 0.000 1.438 429 H HN 0.759 nan 8.280 nan 0.000 0.612 430 Y N 1.622 122.020 120.300 0.163 0.000 1.967 430 Y HA -0.341 4.209 4.550 -0.000 0.000 0.260 430 Y C 2.415 178.359 175.900 0.073 0.000 1.181 430 Y CA 2.418 60.573 58.100 0.091 0.000 1.097 430 Y CB -0.886 37.623 38.460 0.081 0.000 0.934 430 Y HN 0.767 nan 8.280 nan 0.000 0.492 431 G N 0.491 109.363 108.800 0.121 0.000 2.514 431 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 431 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 431 G C 0.678 175.538 174.900 -0.067 0.000 1.198 431 G CA 1.034 46.126 45.100 -0.015 0.000 0.780 431 G HN 0.645 nan 8.290 nan 0.000 0.565 432 E N -0.190 120.017 120.200 0.011 0.000 2.405 432 E HA 0.382 4.732 4.350 -0.000 0.000 0.253 432 E C -0.967 175.623 176.600 -0.016 0.000 1.257 432 E CA -0.215 56.190 56.400 0.008 0.000 0.960 432 E CB 0.379 30.107 29.700 0.046 0.000 1.077 432 E HN 0.019 nan 8.360 nan 0.000 0.512 433 T N 0.337 114.886 114.554 -0.009 0.000 2.841 433 T HA 0.515 4.865 4.350 -0.000 0.000 0.283 433 T C -0.662 174.037 174.700 -0.002 0.000 1.000 433 T CA -0.772 61.316 62.100 -0.019 0.000 0.977 433 T CB 1.229 70.082 68.868 -0.025 0.000 0.979 433 T HN 0.478 nan 8.240 nan 0.000 0.446 434 K N 2.030 122.426 120.400 -0.007 0.000 2.583 434 K HA 0.335 4.655 4.320 -0.000 0.000 0.260 434 K C -1.337 175.255 176.600 -0.014 0.000 0.931 434 K CA -0.767 55.521 56.287 0.002 0.000 0.849 434 K CB 1.886 34.404 32.500 0.030 0.000 1.347 434 K HN 0.441 nan 8.250 nan 0.000 0.425 435 R N 3.590 124.078 120.500 -0.020 0.000 2.347 435 R HA 0.219 4.559 4.340 -0.000 0.000 0.304 435 R C -2.206 174.070 176.300 -0.040 0.000 1.072 435 R CA -1.397 54.681 56.100 -0.037 0.000 0.980 435 R CB 0.501 30.772 30.300 -0.049 0.000 0.986 435 R HN 0.367 nan 8.270 nan 0.000 0.448 436 P HA -0.127 nan 4.420 nan 0.000 0.264 436 P C -1.078 176.180 177.300 -0.070 0.000 1.173 436 P CA 0.705 63.780 63.100 -0.042 0.000 0.761 436 P CB 0.493 32.161 31.700 -0.053 0.000 0.794 437 E N 1.803 121.974 120.200 -0.048 0.000 2.195 437 E HA 0.529 4.879 4.350 -0.000 0.000 0.271 437 E C -0.837 175.659 176.600 -0.174 0.000 0.923 437 E CA -0.728 55.578 56.400 -0.156 0.000 0.790 437 E CB 1.108 30.764 29.700 -0.074 0.000 1.155 437 E HN 0.212 nan 8.360 nan 0.000 0.402 438 L N 2.535 123.540 121.223 -0.363 0.000 2.381 438 L HA 0.481 4.821 4.340 -0.000 0.000 0.268 438 L C -1.265 175.346 176.870 -0.433 0.000 0.997 438 L CA -0.610 54.090 54.840 -0.234 0.000 0.818 438 L CB 0.927 42.890 42.059 -0.161 0.000 1.310 438 L HN 0.485 nan 8.230 nan 0.000 0.416 439 Y N 1.105 121.406 120.300 0.001 0.000 2.442 439 Y HA 0.618 5.168 4.550 -0.000 0.000 0.344 439 Y C -0.231 175.654 175.900 -0.025 0.000 0.976 439 Y CA -0.780 57.313 58.100 -0.013 0.000 1.040 439 Y CB 2.087 40.557 38.460 0.016 0.000 1.228 439 Y HN 0.429 nan 8.280 nan 0.000 0.451 440 R N 3.872 124.422 120.500 0.084 0.000 2.310 440 R HA 0.644 4.984 4.340 -0.000 0.000 0.324 440 R C -1.936 174.366 176.300 0.003 0.000 0.955 440 R CA -0.640 55.467 56.100 0.011 0.000 0.830 440 R CB 0.521 30.798 30.300 -0.038 0.000 1.154 440 R HN 0.728 nan 8.270 nan 0.000 0.458 441 I N 3.695 124.253 120.570 -0.019 0.000 2.377 441 I HA 0.269 4.439 4.170 -0.000 0.000 0.293 441 I C 0.631 176.698 176.117 -0.084 0.000 0.987 441 I CA -0.282 60.993 61.300 -0.043 0.000 1.185 441 I CB 2.027 40.021 38.000 -0.011 0.000 1.341 441 I HN 0.642 nan 8.210 nan 0.000 0.455 442 T N 1.233 115.699 114.554 -0.145 0.000 2.937 442 T HA 0.339 4.689 4.350 -0.000 0.000 0.283 442 T C 1.112 175.663 174.700 -0.247 0.000 1.012 442 T CA -0.484 61.490 62.100 -0.209 0.000 0.997 442 T CB 0.577 69.217 68.868 -0.379 0.000 1.136 442 T HN 0.574 nan 8.240 nan 0.000 0.551 443 Y N 0.429 120.706 120.300 -0.039 0.000 2.446 443 Y HA -0.076 4.474 4.550 -0.000 0.000 0.287 443 Y C 1.477 177.321 175.900 -0.092 0.000 1.159 443 Y CA 1.307 59.415 58.100 0.014 0.000 1.297 443 Y CB -1.079 37.437 38.460 0.092 0.000 0.974 443 Y HN 0.670 nan 8.280 nan 0.000 0.557 444 D N -1.455 118.580 120.400 -0.608 0.000 2.398 444 D HA 0.222 4.862 4.640 -0.000 0.000 0.210 444 D C 1.801 177.865 176.300 -0.393 0.000 1.094 444 D CA 0.420 53.947 54.000 -0.787 0.000 0.839 444 D CB 0.166 40.253 40.800 -1.188 0.000 0.963 444 D HN 0.459 nan 8.370 nan 0.000 0.506 445 G N -0.026 108.621 108.800 -0.256 0.000 2.194 445 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.236 445 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.236 445 G C 0.262 175.072 174.900 -0.151 0.000 0.987 445 G CA 0.104 45.116 45.100 -0.147 0.000 0.635 445 G HN 0.363 nan 8.290 nan 0.000 0.520 446 S N 0.412 115.981 115.700 -0.219 0.000 2.533 446 S HA 0.497 4.967 4.470 -0.000 0.000 0.282 446 S C 0.214 174.740 174.600 -0.123 0.000 1.304 446 S CA 0.403 58.499 58.200 -0.173 0.000 1.063 446 S CB 1.220 64.289 63.200 -0.219 0.000 0.881 446 S HN 0.881 nan 8.310 nan 0.000 0.493 447 I N 2.745 123.272 120.570 -0.072 0.000 2.410 447 I HA 0.695 4.865 4.170 -0.000 0.000 0.286 447 I C -0.366 175.752 176.117 0.002 0.000 1.009 447 I CA -0.678 60.609 61.300 -0.021 0.000 1.111 447 I CB 0.902 38.904 38.000 0.003 0.000 1.262 447 I HN 0.650 nan 8.210 nan 0.000 0.443 448 A N 5.722 128.544 122.820 0.004 0.000 2.320 448 A HA 0.621 4.941 4.320 -0.000 0.000 0.334 448 A C -1.086 176.497 177.584 -0.002 0.000 1.147 448 A CA -0.548 51.478 52.037 -0.018 0.000 0.820 448 A CB 0.980 19.943 19.000 -0.061 0.000 1.218 448 A HN 0.753 nan 8.150 nan 0.000 0.482 449 D N 1.965 122.319 120.400 -0.076 0.000 2.408 449 D HA 0.217 4.857 4.640 -0.000 0.000 0.261 449 D C -0.638 175.501 176.300 -0.268 0.000 1.190 449 D CA -0.239 53.617 54.000 -0.239 0.000 0.910 449 D CB 0.484 41.064 40.800 -0.366 0.000 1.097 449 D HN 0.530 nan 8.370 nan 0.000 0.522 450 E N 2.079 122.112 120.200 -0.278 0.000 2.374 450 E HA 0.203 4.553 4.350 -0.000 0.000 0.260 450 E C -1.703 174.695 176.600 -0.337 0.000 1.101 450 E CA -1.597 54.623 56.400 -0.301 0.000 0.907 450 E CB 1.297 30.787 29.700 -0.350 0.000 1.014 450 E HN 0.299 nan 8.360 nan 0.000 0.427 451 P HA 0.132 nan 4.420 nan 0.000 0.251 451 P C 0.299 177.290 177.300 -0.515 0.000 1.198 451 P CA 0.757 63.591 63.100 -0.443 0.000 0.847 451 P CB 0.510 31.904 31.700 -0.510 0.000 1.082 452 H N -1.233 117.705 119.070 -0.220 0.000 2.338 452 H HA 0.341 4.897 4.556 -0.000 0.000 0.291 452 H C 0.414 175.617 175.328 -0.209 0.000 0.989 452 H CA 0.302 56.256 56.048 -0.156 0.000 1.281 452 H CB 0.216 29.914 29.762 -0.107 0.000 1.484 452 H HN 0.054 nan 8.280 nan 0.000 0.576 453 F N -1.492 118.317 119.950 -0.235 0.000 2.685 453 F HA 0.708 5.235 4.527 -0.000 0.000 0.315 453 F C -1.630 174.074 175.800 -0.159 0.000 1.126 453 F CA -1.441 56.414 58.000 -0.242 0.000 0.950 453 F CB 1.353 40.145 39.000 -0.347 0.000 1.360 453 F HN -0.294 nan 8.300 nan 0.000 0.469 454 V N 1.798 121.744 119.914 0.053 0.000 2.808 454 V HA 0.673 4.793 4.120 -0.000 0.000 0.308 454 V C -1.177 174.969 176.094 0.087 0.000 1.099 454 V CA -0.751 61.547 62.300 -0.003 0.000 0.920 454 V CB 2.029 33.827 31.823 -0.042 0.000 1.014 454 V HN 0.803 nan 8.190 nan 0.000 0.425 455 V N 5.609 125.570 119.914 0.078 0.000 2.588 455 V HA 0.662 4.782 4.120 -0.000 0.000 0.304 455 V C -0.344 175.765 176.094 0.025 0.000 1.042 455 V CA -0.428 61.911 62.300 0.066 0.000 0.877 455 V CB 1.829 33.707 31.823 0.092 0.000 0.996 455 V HN 0.884 nan 8.190 nan 0.000 0.425 456 M N 2.596 122.201 119.600 0.008 0.000 2.501 456 M HA 0.802 5.282 4.480 -0.000 0.000 0.293 456 M C 0.258 176.552 176.300 -0.009 0.000 1.192 456 M CA -0.227 55.066 55.300 -0.010 0.000 0.886 456 M CB 2.440 35.011 32.600 -0.048 0.000 1.710 456 M HN 0.995 nan 8.290 nan 0.000 0.457 457 G N 0.857 109.657 108.800 0.001 0.000 2.785 457 G HA2 0.297 4.257 3.960 -0.000 0.000 0.685 457 G HA3 0.297 4.257 3.960 -0.000 0.000 0.685 457 G C 0.149 175.057 174.900 0.014 0.000 1.480 457 G CA -0.109 44.995 45.100 0.006 0.000 0.915 457 G HN 1.664 nan 8.290 nan 0.000 0.576 458 G N -0.439 108.372 108.800 0.018 0.000 2.574 458 G HA2 0.266 4.226 3.960 -0.000 0.000 0.282 458 G HA3 0.266 4.226 3.960 -0.000 0.000 0.282 458 G C 0.786 175.696 174.900 0.018 0.000 1.257 458 G CA 1.422 46.532 45.100 0.017 0.000 0.956 458 G HN 2.892 nan 8.290 nan 0.000 0.560 459 T N -2.328 112.235 114.554 0.015 0.000 2.747 459 T HA 0.556 4.906 4.350 -0.000 0.000 0.301 459 T C 1.533 176.243 174.700 0.017 0.000 0.952 459 T CA 0.857 62.966 62.100 0.016 0.000 0.983 459 T CB 1.061 69.936 68.868 0.012 0.000 0.930 459 T HN 1.698 nan 8.240 nan 0.000 0.494 460 T N 0.928 115.495 114.554 0.022 0.000 2.937 460 T HA -0.013 4.337 4.350 -0.000 0.000 0.260 460 T C 1.481 176.198 174.700 0.028 0.000 1.051 460 T CA 0.460 62.576 62.100 0.026 0.000 1.141 460 T CB -0.303 68.585 68.868 0.032 0.000 0.879 460 T HN 0.508 nan 8.240 nan 0.000 0.459 461 E N 2.533 122.749 120.200 0.025 0.000 2.070 461 E HA -0.024 4.326 4.350 -0.000 0.000 0.197 461 E C -0.412 176.198 176.600 0.017 0.000 1.004 461 E CA 1.624 58.039 56.400 0.025 0.000 0.805 461 E CB -1.507 28.205 29.700 0.021 0.000 0.744 461 E HN 0.464 nan 8.360 nan 0.000 0.451 462 P HA -0.139 nan 4.420 nan 0.000 0.217 462 P C 0.999 178.293 177.300 -0.010 0.000 1.148 462 P CA 1.255 64.355 63.100 -0.000 0.000 0.828 462 P CB 0.029 31.728 31.700 -0.001 0.000 0.783 463 I N -1.495 119.070 120.570 -0.008 0.000 2.494 463 I HA -0.045 4.125 4.170 -0.000 0.000 0.250 463 I C 2.338 178.429 176.117 -0.043 0.000 1.112 463 I CA 0.885 62.169 61.300 -0.027 0.000 1.438 463 I CB -0.904 37.088 38.000 -0.014 0.000 1.111 463 I HN -0.140 nan 8.210 nan 0.000 0.431 464 A N 1.675 124.503 122.820 0.014 0.000 1.902 464 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 464 A C 2.044 179.641 177.584 0.022 0.000 1.181 464 A CA 2.033 54.117 52.037 0.078 0.000 0.623 464 A CB -0.680 18.404 19.000 0.140 0.000 0.818 464 A HN 0.398 nan 8.150 nan 0.000 0.443 465 N N 0.604 119.310 118.700 0.010 0.000 2.106 465 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 465 N C 1.892 177.376 175.510 -0.044 0.000 1.029 465 N CA 1.646 54.695 53.050 -0.001 0.000 0.848 465 N CB -0.774 37.715 38.487 0.004 0.000 1.007 465 N HN 0.450 nan 8.380 nan 0.000 0.423 466 A N 1.311 124.095 122.820 -0.061 0.000 1.917 466 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 466 A C 2.339 179.845 177.584 -0.131 0.000 1.182 466 A CA 1.205 53.195 52.037 -0.078 0.000 0.633 466 A CB -0.807 18.151 19.000 -0.070 0.000 0.819 466 A HN 0.238 nan 8.150 nan 0.000 0.448 467 L N -1.392 119.686 121.223 -0.242 0.000 2.044 467 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 467 L C 2.548 179.217 176.870 -0.336 0.000 1.075 467 L CA 1.534 56.116 54.840 -0.430 0.000 0.747 467 L CB -0.506 40.962 42.059 -0.985 0.000 0.903 467 L HN 0.330 nan 8.230 nan 0.000 0.435 468 K N 0.312 120.573 120.400 -0.231 0.000 2.107 468 K HA -0.278 4.042 4.320 -0.000 0.000 0.211 468 K C 1.966 178.574 176.600 0.013 0.000 1.049 468 K CA 2.403 58.692 56.287 0.004 0.000 0.927 468 K CB -0.125 32.424 32.500 0.081 0.000 0.714 468 K HN 0.552 nan 8.250 nan 0.000 0.452 469 E N -0.359 119.829 120.200 -0.021 0.000 2.140 469 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 469 E C 1.459 178.048 176.600 -0.018 0.000 0.973 469 E CA 1.139 57.532 56.400 -0.012 0.000 0.829 469 E CB 0.076 29.767 29.700 -0.016 0.000 0.781 469 E HN 0.181 nan 8.360 nan 0.000 0.466 470 S N -0.354 115.326 115.700 -0.033 0.000 2.605 470 S HA 0.009 4.479 4.470 -0.000 0.000 0.217 470 S C -0.006 174.590 174.600 -0.006 0.000 0.958 470 S CA -0.720 57.461 58.200 -0.032 0.000 0.919 470 S CB -0.466 62.707 63.200 -0.046 0.000 0.780 470 S HN 0.370 nan 8.310 nan 0.000 0.507 471 Y N 2.813 123.030 120.300 -0.139 0.000 2.425 471 Y HA 0.600 5.150 4.550 -0.000 0.000 0.347 471 Y C -0.104 175.745 175.900 -0.086 0.000 0.976 471 Y CA -1.606 56.413 58.100 -0.135 0.000 1.190 471 Y CB 0.255 38.605 38.460 -0.184 0.000 1.136 471 Y HN 0.279 nan 8.280 nan 0.000 0.517 472 A N 6.634 129.111 122.820 -0.571 0.000 2.271 472 A HA 0.393 4.713 4.320 -0.000 0.000 0.317 472 A C -0.423 176.655 177.584 -0.842 0.000 1.245 472 A CA -0.831 50.864 52.037 -0.570 0.000 0.857 472 A CB 0.023 18.863 19.000 -0.266 0.000 1.175 472 A HN 0.835 nan 8.150 nan 0.000 0.512 473 E N 2.213 121.951 120.200 -0.771 0.000 2.338 473 E HA 0.293 4.643 4.350 -0.000 0.000 0.272 473 E C -0.298 176.213 176.600 -0.148 0.000 1.029 473 E CA -0.191 55.963 56.400 -0.411 0.000 0.872 473 E CB 0.079 29.739 29.700 -0.066 0.000 1.015 473 E HN 0.636 nan 8.360 nan 0.000 0.417 474 N N 0.656 119.336 118.700 -0.033 0.000 2.869 474 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 474 N C -0.800 174.713 175.510 0.004 0.000 1.104 474 N CA 0.716 53.765 53.050 -0.003 0.000 0.760 474 N CB -1.380 37.096 38.487 -0.018 0.000 1.108 474 N HN 0.755 nan 8.380 nan 0.000 0.555 475 A N 0.181 123.006 122.820 0.009 0.000 2.492 475 A HA 0.469 4.789 4.320 -0.000 0.000 0.236 475 A C 1.112 178.757 177.584 0.102 0.000 1.078 475 A CA 0.508 52.559 52.037 0.023 0.000 0.773 475 A CB 0.208 19.211 19.000 0.005 0.000 1.023 475 A HN 0.682 nan 8.150 nan 0.000 0.504 476 S N 0.519 116.256 115.700 0.061 0.000 2.617 476 S HA 0.211 4.681 4.470 -0.000 0.000 0.259 476 S C 1.124 175.758 174.600 0.057 0.000 1.301 476 S CA 0.206 58.457 58.200 0.085 0.000 0.984 476 S CB 0.341 63.561 63.200 0.033 0.000 0.954 476 S HN 1.243 nan 8.310 nan 0.000 0.572 477 L N 1.375 122.613 121.223 0.025 0.000 1.976 477 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 477 L C 2.870 179.627 176.870 -0.188 0.000 1.071 477 L CA 2.774 57.476 54.840 -0.231 0.000 0.746 477 L CB -1.612 40.349 42.059 -0.164 0.000 0.890 477 L HN 1.052 nan 8.230 nan 0.000 0.432 478 T N -1.506 112.992 114.554 -0.092 0.000 2.881 478 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 478 T C 1.555 176.216 174.700 -0.066 0.000 1.068 478 T CA 1.663 63.719 62.100 -0.073 0.000 1.131 478 T CB -0.383 68.460 68.868 -0.041 0.000 0.871 478 T HN 0.466 nan 8.240 nan 0.000 0.479 479 D N 1.062 121.429 120.400 -0.055 0.000 2.077 479 D HA 0.054 4.694 4.640 -0.000 0.000 0.196 479 D C 2.499 178.768 176.300 -0.053 0.000 0.986 479 D CA 1.463 55.436 54.000 -0.045 0.000 0.829 479 D CB -0.865 39.916 40.800 -0.031 0.000 0.983 479 D HN 0.505 nan 8.370 nan 0.000 0.453 480 A N 0.941 123.724 122.820 -0.062 0.000 1.948 480 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 480 A C 2.167 179.704 177.584 -0.079 0.000 1.177 480 A CA 1.216 53.223 52.037 -0.050 0.000 0.636 480 A CB -0.768 18.196 19.000 -0.060 0.000 0.815 480 A HN 0.242 nan 8.150 nan 0.000 0.449 481 L N -0.182 120.970 121.223 -0.119 0.000 2.017 481 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 481 L C 2.464 179.297 176.870 -0.061 0.000 1.073 481 L CA 2.046 56.827 54.840 -0.098 0.000 0.745 481 L CB -0.604 41.392 42.059 -0.105 0.000 0.894 481 L HN 0.378 nan 8.230 nan 0.000 0.432 482 R N -0.455 120.013 120.500 -0.053 0.000 2.070 482 R HA -0.117 4.223 4.340 -0.000 0.000 0.233 482 R C 2.292 178.569 176.300 -0.038 0.000 1.137 482 R CA 1.968 58.044 56.100 -0.040 0.000 0.945 482 R CB -0.642 29.637 30.300 -0.036 0.000 0.845 482 R HN 0.385 nan 8.270 nan 0.000 0.430 483 I N 0.973 121.521 120.570 -0.037 0.000 2.185 483 I HA -0.353 3.817 4.170 -0.000 0.000 0.246 483 I C 2.650 178.739 176.117 -0.046 0.000 1.088 483 I CA 1.580 62.859 61.300 -0.035 0.000 1.347 483 I CB -0.569 37.423 38.000 -0.013 0.000 1.041 483 I HN 0.254 nan 8.210 nan 0.000 0.415 484 A N 0.494 123.287 122.820 -0.044 0.000 1.855 484 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 484 A C 2.426 179.986 177.584 -0.040 0.000 1.191 484 A CA 1.617 53.625 52.037 -0.049 0.000 0.613 484 A CB -1.005 17.971 19.000 -0.041 0.000 0.829 484 A HN 0.211 nan 8.150 nan 0.000 0.442 485 V N 0.151 120.046 119.914 -0.033 0.000 2.469 485 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 485 V C 2.995 179.073 176.094 -0.026 0.000 1.064 485 V CA 1.890 64.175 62.300 -0.025 0.000 1.066 485 V CB -1.309 30.501 31.823 -0.022 0.000 0.667 485 V HN 0.632 nan 8.190 nan 0.000 0.461 486 A N 0.314 123.114 122.820 -0.032 0.000 1.835 486 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 486 A C 2.472 180.034 177.584 -0.038 0.000 1.199 486 A CA 2.160 54.177 52.037 -0.033 0.000 0.615 486 A CB -1.094 17.884 19.000 -0.036 0.000 0.838 486 A HN 0.593 nan 8.150 nan 0.000 0.444 487 A N -0.717 122.071 122.820 -0.053 0.000 2.032 487 A HA -0.093 4.227 4.320 -0.000 0.000 0.221 487 A C 2.137 179.694 177.584 -0.044 0.000 1.165 487 A CA 1.576 53.575 52.037 -0.064 0.000 0.645 487 A CB -0.582 18.353 19.000 -0.108 0.000 0.807 487 A HN 0.503 nan 8.150 nan 0.000 0.453 488 L N -1.229 119.975 121.223 -0.033 0.000 2.156 488 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 488 L C 2.775 179.636 176.870 -0.014 0.000 1.095 488 L CA 0.777 55.606 54.840 -0.018 0.000 0.770 488 L CB -0.417 41.635 42.059 -0.011 0.000 0.914 488 L HN 0.435 nan 8.230 nan 0.000 0.439 489 R N 0.409 120.899 120.500 -0.016 0.000 2.096 489 R HA -0.128 4.212 4.340 -0.000 0.000 0.240 489 R C 1.364 177.658 176.300 -0.010 0.000 1.139 489 R CA 0.939 57.032 56.100 -0.012 0.000 0.952 489 R CB -0.725 29.567 30.300 -0.014 0.000 0.854 489 R HN 0.307 nan 8.270 nan 0.000 0.436 506 A N 0.326 123.149 122.820 0.006 0.000 2.470 506 A HA 0.649 4.969 4.320 -0.000 0.000 0.251 506 A C 1.377 178.968 177.584 0.011 0.000 1.245 506 A CA 0.889 52.931 52.037 0.009 0.000 0.932 506 A CB 0.175 19.179 19.000 0.007 0.000 1.037 506 A HN 0.592 nan 8.150 nan 0.000 0.522 507 S N 0.147 115.853 115.700 0.010 0.000 2.582 507 S HA 0.427 4.897 4.470 -0.000 0.000 0.234 507 S C -0.011 174.600 174.600 0.018 0.000 0.961 507 S CA -0.075 58.133 58.200 0.013 0.000 0.953 507 S CB -0.274 62.932 63.200 0.009 0.000 0.800 507 S HN 0.443 nan 8.310 nan 0.000 0.471 508 L N 1.542 122.778 121.223 0.020 0.000 2.362 508 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 508 L C -0.220 176.672 176.870 0.038 0.000 1.002 508 L CA -0.432 54.424 54.840 0.027 0.000 0.818 508 L CB 2.241 44.312 42.059 0.019 0.000 1.298 508 L HN 0.098 nan 8.230 nan 0.000 0.420 509 E N 2.314 122.545 120.200 0.052 0.000 2.129 509 E HA 0.533 4.883 4.350 -0.000 0.000 0.268 509 E C -1.634 175.013 176.600 0.078 0.000 0.900 509 E CA -0.511 55.931 56.400 0.071 0.000 0.755 509 E CB 1.862 31.616 29.700 0.091 0.000 1.117 509 E HN 0.276 nan 8.360 nan 0.000 0.410 510 V N 2.479 122.432 119.914 0.066 0.000 2.735 510 V HA 0.897 5.017 4.120 -0.000 0.000 0.310 510 V C -0.461 175.659 176.094 0.043 0.000 1.061 510 V CA -0.588 61.749 62.300 0.061 0.000 0.913 510 V CB 1.587 33.423 31.823 0.021 0.000 1.005 510 V HN 0.805 nan 8.190 nan 0.000 0.428 511 A N 3.119 125.974 122.820 0.058 0.000 2.612 511 A HA 0.960 5.280 4.320 -0.000 0.000 0.293 511 A C -1.026 176.575 177.584 0.028 0.000 1.075 511 A CA -0.258 51.736 52.037 -0.072 0.000 0.680 511 A CB 2.016 20.908 19.000 -0.180 0.000 1.279 511 A HN 1.670 nan 8.150 nan 0.000 0.411 512 V N -1.931 117.924 119.914 -0.099 0.000 3.158 512 V HA 0.891 5.011 4.120 -0.000 0.000 0.311 512 V C -1.027 175.127 176.094 0.101 0.000 1.181 512 V CA -0.815 61.533 62.300 0.079 0.000 1.054 512 V CB 1.825 33.706 31.823 0.097 0.000 1.085 512 V HN 0.979 nan 8.190 nan 0.000 0.446 513 L N 1.933 123.286 121.223 0.217 0.000 2.637 513 L HA 0.531 4.871 4.340 -0.000 0.000 0.241 513 L C -0.239 176.712 176.870 0.134 0.000 1.398 513 L CA 0.054 55.026 54.840 0.219 0.000 0.895 513 L CB -0.058 42.161 42.059 0.268 0.000 1.183 513 L HN 0.877 nan 8.230 nan 0.000 0.497 514 D N 1.697 122.170 120.400 0.122 0.000 2.368 514 D HA 0.091 4.731 4.640 -0.000 0.000 0.268 514 D C 1.172 177.513 176.300 0.068 0.000 1.298 514 D CA 0.522 54.578 54.000 0.094 0.000 0.938 514 D CB 1.258 42.119 40.800 0.102 0.000 1.101 514 D HN 0.493 nan 8.370 nan 0.000 0.509 515 A N 3.904 126.730 122.820 0.010 0.000 2.252 515 A HA -0.057 4.263 4.320 -0.000 0.000 0.207 515 A C 1.651 179.256 177.584 0.036 0.000 1.194 515 A CA 0.272 52.317 52.037 0.012 0.000 0.809 515 A CB -0.368 18.602 19.000 -0.050 0.000 0.814 515 A HN 0.640 nan 8.150 nan 0.000 0.482 516 N N -0.809 117.933 118.700 0.070 0.000 2.236 516 N HA 0.059 4.799 4.740 -0.000 0.000 0.196 516 N C 0.324 176.001 175.510 0.279 0.000 1.114 516 N CA -0.182 52.938 53.050 0.117 0.000 0.859 516 N CB 0.226 38.756 38.487 0.072 0.000 0.982 516 N HN 0.168 nan 8.380 nan 0.000 0.493 517 R N 0.655 121.288 120.500 0.222 0.000 2.490 517 R HA 0.152 4.492 4.340 -0.000 0.000 0.278 517 R C -1.735 174.693 176.300 0.215 0.000 1.069 517 R CA -1.444 54.766 56.100 0.182 0.000 1.080 517 R CB 0.550 30.921 30.300 0.118 0.000 1.030 517 R HN 0.111 nan 8.270 nan 0.000 0.491 518 P HA -0.007 nan 4.420 nan 0.000 0.217 518 P C 0.824 178.116 177.300 -0.013 0.000 1.154 518 P CA 1.170 64.128 63.100 -0.237 0.000 0.841 518 P CB 0.461 31.956 31.700 -0.342 0.000 0.788 519 R N -1.712 118.799 120.500 0.017 0.000 3.199 519 R HA 0.238 4.578 4.340 -0.000 0.000 0.158 519 R C 0.284 176.619 176.300 0.057 0.000 1.302 519 R CA -0.210 55.919 56.100 0.048 0.000 1.139 519 R CB 0.496 30.805 30.300 0.016 0.000 1.304 519 R HN -0.170 nan 8.270 nan 0.000 0.483 520 R N 1.562 122.089 120.500 0.046 0.000 2.309 520 R HA 0.166 4.506 4.340 -0.000 0.000 0.331 520 R C 0.362 176.732 176.300 0.116 0.000 1.116 520 R CA 0.287 56.429 56.100 0.069 0.000 0.970 520 R CB 1.325 31.661 30.300 0.061 0.000 1.024 520 R HN 0.407 nan 8.270 nan 0.000 0.472 521 A N 4.369 127.274 122.820 0.141 0.000 2.066 521 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 521 A C 0.672 178.379 177.584 0.205 0.000 1.157 521 A CA 0.291 52.422 52.037 0.158 0.000 0.670 521 A CB -0.046 19.040 19.000 0.144 0.000 0.804 521 A HN 0.612 nan 8.150 nan 0.000 0.453 522 F N 1.026 121.038 119.950 0.103 0.000 2.538 522 F HA 0.426 4.953 4.527 -0.000 0.000 0.371 522 F C 0.757 176.619 175.800 0.102 0.000 1.087 522 F CA 0.175 58.247 58.000 0.120 0.000 1.250 522 F CB 0.370 39.429 39.000 0.098 0.000 1.110 522 F HN 0.113 nan 8.300 nan 0.000 0.570 523 R N 6.349 126.570 120.500 -0.464 0.000 2.508 523 R HA 0.317 4.657 4.340 -0.000 0.000 0.283 523 R C -1.325 174.740 176.300 -0.393 0.000 1.120 523 R CA -0.795 55.153 56.100 -0.254 0.000 0.958 523 R CB 1.337 31.590 30.300 -0.079 0.000 1.215 523 R HN 0.779 nan 8.270 nan 0.000 0.427 524 R N 4.509 124.880 120.500 -0.216 0.000 2.349 524 R HA 0.451 4.791 4.340 -0.000 0.000 0.299 524 R C -0.017 176.255 176.300 -0.048 0.000 1.027 524 R CA -0.477 55.548 56.100 -0.124 0.000 0.958 524 R CB 1.159 31.477 30.300 0.029 0.000 1.047 524 R HN 0.406 nan 8.270 nan 0.000 0.468 525 I N 2.093 122.641 120.570 -0.036 0.000 2.336 525 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 525 I C -0.110 176.008 176.117 0.003 0.000 0.991 525 I CA -0.255 61.035 61.300 -0.017 0.000 1.227 525 I CB 1.794 39.779 38.000 -0.025 0.000 1.366 525 I HN 0.545 nan 8.210 nan 0.000 0.466 526 T N 3.214 117.773 114.554 0.008 0.000 2.883 526 T HA 0.628 4.978 4.350 -0.000 0.000 0.301 526 T C 0.464 175.171 174.700 0.011 0.000 1.158 526 T CA 0.227 62.336 62.100 0.014 0.000 1.007 526 T CB 1.904 70.787 68.868 0.024 0.000 1.186 526 T HN 1.030 nan 8.240 nan 0.000 0.499 527 G N 2.105 110.912 108.800 0.011 0.000 2.629 527 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.313 527 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.313 527 G C 1.372 176.275 174.900 0.005 0.000 1.217 527 G CA 0.932 46.037 45.100 0.008 0.000 0.994 527 G HN 0.952 nan 8.290 nan 0.000 0.549 528 S N 0.874 116.577 115.700 0.005 0.000 2.368 528 S HA 0.062 4.532 4.470 -0.000 0.000 0.225 528 S C 2.787 177.387 174.600 0.000 0.000 1.030 528 S CA 2.465 60.667 58.200 0.003 0.000 0.999 528 S CB -0.694 62.509 63.200 0.004 0.000 0.844 528 S HN 1.654 nan 8.310 nan 0.000 0.459 529 A N 1.624 124.444 122.820 0.001 0.000 1.902 529 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 529 A C 2.163 179.743 177.584 -0.008 0.000 1.181 529 A CA 1.062 53.097 52.037 -0.002 0.000 0.623 529 A CB -0.757 18.242 19.000 -0.001 0.000 0.818 529 A HN 0.439 nan 8.150 nan 0.000 0.443 530 L N -1.055 120.164 121.223 -0.006 0.000 2.046 530 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 530 L C 2.935 179.799 176.870 -0.010 0.000 1.077 530 L CA 1.909 56.743 54.840 -0.010 0.000 0.747 530 L CB -0.407 41.650 42.059 -0.004 0.000 0.896 530 L HN 0.589 nan 8.230 nan 0.000 0.432 531 Q N -0.573 119.224 119.800 -0.006 0.000 2.084 531 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 531 Q C 2.228 178.223 176.000 -0.008 0.000 0.978 531 Q CA 1.711 57.510 55.803 -0.006 0.000 0.844 531 Q CB -0.037 28.699 28.738 -0.003 0.000 0.898 531 Q HN 0.555 nan 8.270 nan 0.000 0.426 532 A N 0.166 122.981 122.820 -0.008 0.000 1.902 532 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 532 A C 1.883 179.460 177.584 -0.013 0.000 1.181 532 A CA 1.160 53.192 52.037 -0.008 0.000 0.623 532 A CB -0.527 18.469 19.000 -0.006 0.000 0.818 532 A HN 0.367 nan 8.150 nan 0.000 0.443 533 L N -0.044 121.169 121.223 -0.018 0.000 2.083 533 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 533 L C 1.456 178.310 176.870 -0.027 0.000 1.083 533 L CA 0.850 55.674 54.840 -0.027 0.000 0.752 533 L CB -1.068 40.969 42.059 -0.037 0.000 0.899 533 L HN 0.340 nan 8.230 nan 0.000 0.433 534 L N 0.000 121.210 121.223 -0.022 0.000 2.949 534 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 534 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 534 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 534 L HN 0.000 nan 8.230 nan 0.000 0.502