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 2wwx_1_B DATA FIRST_RESID 334 DATA SEQUENCE ELGVQRVTRI ENLENAKKLW DNANSMLEKG NISGYLKAAN ELHKFMKEKN DATA SEQUENCE LKEDDLRPEL SDKTISPKGY AILQSLWGAA SDYSRAAATL TESTVEPGLV DATA SEQUENCE SAVNKMSAFF MDCKLSPNER ATPDPDFKVG KSKILVGIMQ FIKDVADPTS DATA SEQUENCE KIWMHNTKAL MNHKIAAIQK LERSNNVNDE TLESVLSSKG ENLSEYLSYK 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 334 E HA 0.000 nan 4.350 nan 0.000 0.291 334 E C 0.000 176.599 176.600 -0.001 0.000 1.382 334 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 334 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 335 L N 1.803 123.025 121.223 -0.001 0.000 2.473 335 L HA 0.226 4.568 4.340 0.002 0.000 0.268 335 L C 1.881 178.751 176.870 0.001 0.000 1.215 335 L CA 0.515 55.355 54.840 -0.000 0.000 0.823 335 L CB 0.254 42.313 42.059 -0.000 0.000 1.099 335 L HN 0.895 nan 8.230 nan 0.000 0.483 336 G N 0.802 109.603 108.800 0.001 0.000 2.469 336 G HA2 -0.248 3.713 3.960 0.002 0.000 0.219 336 G HA3 -0.248 3.713 3.960 0.002 0.000 0.219 336 G C 1.434 176.336 174.900 0.004 0.000 1.150 336 G CA 1.076 46.178 45.100 0.003 0.000 0.763 336 G HN 0.502 nan 8.290 nan 0.000 0.561 337 V N 0.259 120.175 119.914 0.004 0.000 2.407 337 V HA -0.212 3.910 4.120 0.002 0.000 0.248 337 V C 2.752 178.849 176.094 0.005 0.000 1.055 337 V CA 2.792 65.095 62.300 0.005 0.000 1.049 337 V CB -0.314 31.511 31.823 0.004 0.000 0.662 337 V HN 0.570 nan 8.190 nan 0.000 0.455 338 Q N -0.498 119.304 119.800 0.003 0.000 2.119 338 Q HA -0.205 4.136 4.340 0.002 0.000 0.201 338 Q C 2.446 178.449 176.000 0.004 0.000 0.972 338 Q CA 1.880 57.684 55.803 0.001 0.000 0.847 338 Q CB -0.311 28.427 28.738 -0.001 0.000 0.903 338 Q HN 0.623 nan 8.270 nan 0.000 0.433 339 R N 0.484 120.987 120.500 0.004 0.000 2.066 339 R HA -0.125 4.216 4.340 0.002 0.000 0.232 339 R C 2.109 178.414 176.300 0.010 0.000 1.131 339 R CA 1.313 57.416 56.100 0.005 0.000 0.955 339 R CB -0.169 30.133 30.300 0.003 0.000 0.851 339 R HN 0.104 nan 8.270 nan 0.000 0.432 340 V N 0.758 120.679 119.914 0.011 0.000 2.343 340 V HA -0.242 3.879 4.120 0.002 0.000 0.247 340 V C 2.283 178.390 176.094 0.022 0.000 1.051 340 V CA 2.349 64.658 62.300 0.015 0.000 1.036 340 V CB -0.642 31.189 31.823 0.014 0.000 0.654 340 V HN 0.489 nan 8.190 nan 0.000 0.451 341 T N -0.405 114.161 114.554 0.019 0.000 2.708 341 T HA -0.246 4.105 4.350 0.002 0.000 0.266 341 T C 2.046 176.763 174.700 0.030 0.000 1.037 341 T CA 1.928 64.042 62.100 0.024 0.000 1.146 341 T CB -0.273 68.602 68.868 0.012 0.000 0.865 341 T HN 0.419 nan 8.240 nan 0.000 0.435 342 R N 0.555 121.067 120.500 0.021 0.000 2.083 342 R HA -0.033 4.308 4.340 0.002 0.000 0.237 342 R C 2.412 178.735 176.300 0.038 0.000 1.137 342 R CA 1.441 57.555 56.100 0.024 0.000 0.951 342 R CB -0.446 29.861 30.300 0.012 0.000 0.851 342 R HN 0.384 nan 8.270 nan 0.000 0.434 343 I N 0.710 121.299 120.570 0.031 0.000 2.226 343 I HA -0.262 3.909 4.170 0.002 0.000 0.245 343 I C 2.639 178.786 176.117 0.049 0.000 1.100 343 I CA 1.552 62.871 61.300 0.032 0.000 1.374 343 I CB -0.447 37.565 38.000 0.020 0.000 1.057 343 I HN 0.427 nan 8.210 nan 0.000 0.413 344 E N 1.239 121.473 120.200 0.056 0.000 2.058 344 E HA -0.258 4.093 4.350 0.002 0.000 0.194 344 E C 1.882 178.558 176.600 0.127 0.000 0.997 344 E CA 1.500 57.944 56.400 0.075 0.000 0.801 344 E CB 0.028 29.770 29.700 0.071 0.000 0.746 344 E HN 0.448 nan 8.360 nan 0.000 0.450 345 N N 0.661 119.453 118.700 0.154 0.000 2.120 345 N HA -0.137 4.604 4.740 0.002 0.000 0.188 345 N C 2.060 177.744 175.510 0.291 0.000 1.024 345 N CA 0.815 54.033 53.050 0.280 0.000 0.852 345 N CB -0.348 38.228 38.487 0.148 0.000 1.003 345 N HN 0.231 nan 8.380 nan 0.000 0.424 346 L N 1.180 122.496 121.223 0.155 0.000 2.083 346 L HA -0.118 4.223 4.340 0.002 0.000 0.209 346 L C 2.217 179.137 176.870 0.083 0.000 1.083 346 L CA 1.036 55.944 54.840 0.113 0.000 0.752 346 L CB -0.240 41.850 42.059 0.052 0.000 0.899 346 L HN 0.092 nan 8.230 nan 0.000 0.433 347 E N 0.035 120.274 120.200 0.066 0.000 2.072 347 E HA -0.164 4.187 4.350 0.002 0.000 0.191 347 E C 1.918 178.525 176.600 0.012 0.000 0.985 347 E CA 0.919 57.339 56.400 0.034 0.000 0.801 347 E CB -0.304 29.414 29.700 0.029 0.000 0.750 347 E HN 0.493 nan 8.360 nan 0.000 0.452 348 N N 0.806 119.509 118.700 0.005 0.000 2.216 348 N HA -0.076 4.665 4.740 0.002 0.000 0.183 348 N C 1.715 177.052 175.510 -0.289 0.000 1.017 348 N CA 1.163 54.114 53.050 -0.165 0.000 0.861 348 N CB -0.206 38.142 38.487 -0.232 0.000 0.986 348 N HN 0.115 nan 8.380 nan 0.000 0.428 349 A N 1.477 124.248 122.820 -0.082 0.000 1.930 349 A HA -0.137 4.184 4.320 0.002 0.000 0.217 349 A C 2.166 179.810 177.584 0.099 0.000 1.175 349 A CA 1.250 53.316 52.037 0.048 0.000 0.627 349 A CB -0.414 18.769 19.000 0.305 0.000 0.815 349 A HN 0.228 nan 8.150 nan 0.000 0.443 350 K N 0.194 120.638 120.400 0.073 0.000 2.063 350 K HA -0.203 4.118 4.320 0.002 0.000 0.208 350 K C 1.917 178.604 176.600 0.145 0.000 1.048 350 K CA 1.823 58.164 56.287 0.091 0.000 0.928 350 K CB -0.214 32.299 32.500 0.022 0.000 0.713 350 K HN 0.468 nan 8.250 nan 0.000 0.442 351 K N 0.531 120.966 120.400 0.059 0.000 2.057 351 K HA -0.105 4.216 4.320 0.002 0.000 0.207 351 K C 2.208 178.849 176.600 0.068 0.000 1.049 351 K CA 1.382 57.698 56.287 0.048 0.000 0.931 351 K CB -0.120 32.369 32.500 -0.018 0.000 0.714 351 K HN 0.161 nan 8.250 nan 0.000 0.440 352 L N -0.915 120.329 121.223 0.035 0.000 2.093 352 L HA -0.160 4.181 4.340 0.002 0.000 0.208 352 L C 2.333 179.314 176.870 0.185 0.000 1.085 352 L CA 1.031 55.904 54.840 0.055 0.000 0.755 352 L CB -0.387 41.668 42.059 -0.006 0.000 0.904 352 L HN 0.354 nan 8.230 nan 0.000 0.435 353 W N 1.550 122.915 121.300 0.108 0.000 2.355 353 W HA -0.221 4.440 4.660 0.002 0.000 0.309 353 W C 2.219 178.875 176.519 0.229 0.000 1.206 353 W CA 1.624 59.099 57.345 0.218 0.000 1.284 353 W CB 0.011 29.542 29.460 0.118 0.000 1.145 353 W HN 0.136 nan 8.180 nan 0.000 0.502 354 D N -0.220 120.458 120.400 0.463 0.000 2.123 354 D HA -0.251 4.390 4.640 0.002 0.000 0.196 354 D C 1.693 178.031 176.300 0.063 0.000 0.992 354 D CA 1.664 55.833 54.000 0.281 0.000 0.833 354 D CB -0.764 40.176 40.800 0.233 0.000 0.954 354 D HN 0.200 nan 8.370 nan 0.000 0.455 355 N N 0.248 118.975 118.700 0.044 0.000 2.120 355 N HA -0.107 4.635 4.740 0.002 0.000 0.188 355 N C 1.564 177.028 175.510 -0.077 0.000 1.024 355 N CA 1.609 54.650 53.050 -0.014 0.000 0.852 355 N CB -0.186 38.295 38.487 -0.011 0.000 1.003 355 N HN 0.090 nan 8.380 nan 0.000 0.424 356 A N 0.235 122.981 122.820 -0.124 0.000 1.902 356 A HA -0.155 4.166 4.320 0.002 0.000 0.217 356 A C 2.146 179.533 177.584 -0.328 0.000 1.181 356 A CA 1.731 53.615 52.037 -0.256 0.000 0.623 356 A CB -0.931 17.831 19.000 -0.397 0.000 0.818 356 A HN 0.439 nan 8.150 nan 0.000 0.443 357 N N -0.094 118.386 118.700 -0.367 0.000 2.166 357 N HA -0.129 4.612 4.740 0.002 0.000 0.186 357 N C 1.961 177.355 175.510 -0.193 0.000 1.019 357 N CA 1.712 54.565 53.050 -0.328 0.000 0.856 357 N CB -0.306 37.929 38.487 -0.420 0.000 0.993 357 N HN 0.384 nan 8.380 nan 0.000 0.426 358 S N -0.561 115.066 115.700 -0.121 0.000 2.368 358 S HA -0.064 4.407 4.470 0.002 0.000 0.225 358 S C 1.914 176.462 174.600 -0.088 0.000 1.030 358 S CA 0.971 59.124 58.200 -0.078 0.000 0.999 358 S CB -0.190 62.987 63.200 -0.039 0.000 0.844 358 S HN 0.233 nan 8.310 nan 0.000 0.459 359 M N 0.725 120.273 119.600 -0.086 0.000 2.108 359 M HA -0.031 4.450 4.480 0.002 0.000 0.261 359 M C 2.209 178.451 176.300 -0.096 0.000 1.066 359 M CA 1.096 56.360 55.300 -0.061 0.000 1.107 359 M CB -1.657 30.927 32.600 -0.027 0.000 1.356 359 M HN 0.404 nan 8.290 nan 0.000 0.406 360 L N 0.719 121.828 121.223 -0.189 0.000 2.012 360 L HA -0.187 4.154 4.340 0.002 0.000 0.210 360 L C 2.385 179.115 176.870 -0.232 0.000 1.073 360 L CA 2.010 56.652 54.840 -0.329 0.000 0.748 360 L CB -0.763 40.962 42.059 -0.556 0.000 0.891 360 L HN 0.231 nan 8.230 nan 0.000 0.431 361 E N -0.041 120.044 120.200 -0.192 0.000 2.118 361 E HA -0.230 4.121 4.350 0.002 0.000 0.195 361 E C 2.037 178.566 176.600 -0.118 0.000 0.992 361 E CA 1.491 57.795 56.400 -0.160 0.000 0.804 361 E CB -0.112 29.515 29.700 -0.121 0.000 0.741 361 E HN 0.456 nan 8.360 nan 0.000 0.458 362 K N -1.240 119.110 120.400 -0.084 0.000 2.486 362 K HA 0.078 4.399 4.320 0.002 0.000 0.194 362 K C 1.004 177.592 176.600 -0.020 0.000 1.033 362 K CA 0.532 56.793 56.287 -0.043 0.000 1.004 362 K CB 0.082 32.564 32.500 -0.030 0.000 0.798 362 K HN 0.295 nan 8.250 nan 0.000 0.495 363 G N 2.431 111.209 108.800 -0.037 0.000 2.160 363 G HA2 -0.264 3.697 3.960 0.002 0.000 0.251 363 G HA3 -0.264 3.697 3.960 0.002 0.000 0.251 363 G C -0.218 174.690 174.900 0.012 0.000 1.008 363 G CA 0.119 45.226 45.100 0.011 0.000 0.724 363 G HN 0.340 nan 8.290 nan 0.000 0.514 364 N N 0.587 119.284 118.700 -0.005 0.000 2.555 364 N HA 0.371 5.112 4.740 0.002 0.000 0.244 364 N C 1.717 177.245 175.510 0.029 0.000 1.114 364 N CA -0.288 52.769 53.050 0.012 0.000 0.963 364 N CB -0.065 38.425 38.487 0.005 0.000 1.276 364 N HN 0.346 nan 8.380 nan 0.000 0.510 365 I N 0.983 121.575 120.570 0.037 0.000 2.142 365 I HA -0.291 3.880 4.170 0.002 0.000 0.240 365 I C 2.080 178.233 176.117 0.059 0.000 1.078 365 I CA 0.895 62.230 61.300 0.058 0.000 1.343 365 I CB -0.184 37.847 38.000 0.052 0.000 1.046 365 I HN 0.392 nan 8.210 nan 0.000 0.405 366 S N 0.717 116.446 115.700 0.048 0.000 2.368 366 S HA -0.136 4.335 4.470 0.002 0.000 0.225 366 S C 2.122 176.735 174.600 0.022 0.000 1.030 366 S CA 1.471 59.702 58.200 0.052 0.000 0.999 366 S CB -0.772 62.468 63.200 0.066 0.000 0.844 366 S HN 0.661 nan 8.310 nan 0.000 0.459 367 G N -0.037 108.773 108.800 0.016 0.000 2.402 367 G HA2 -0.231 3.730 3.960 0.002 0.000 0.216 367 G HA3 -0.231 3.730 3.960 0.002 0.000 0.216 367 G C 1.266 176.134 174.900 -0.054 0.000 1.162 367 G CA 0.843 45.938 45.100 -0.008 0.000 0.777 367 G HN 0.558 nan 8.290 nan 0.000 0.539 368 Y N 1.314 121.516 120.300 -0.163 0.000 2.145 368 Y HA -0.058 4.493 4.550 0.003 0.000 0.286 368 Y C 2.516 178.237 175.900 -0.298 0.000 1.145 368 Y CA 1.417 59.359 58.100 -0.263 0.000 1.148 368 Y CB -0.375 37.909 38.460 -0.293 0.000 0.981 368 Y HN 0.111 nan 8.280 nan 0.000 0.507 369 L N 0.388 121.291 121.223 -0.534 0.000 2.046 369 L HA -0.232 4.109 4.340 0.002 0.000 0.208 369 L C 2.666 179.128 176.870 -0.680 0.000 1.077 369 L CA 1.960 56.286 54.840 -0.856 0.000 0.747 369 L CB -0.633 40.873 42.059 -0.922 0.000 0.896 369 L HN 0.179 nan 8.230 nan 0.000 0.432 370 K N 0.413 120.660 120.400 -0.256 0.000 2.026 370 K HA -0.187 4.134 4.320 0.002 0.000 0.208 370 K C 2.148 178.693 176.600 -0.092 0.000 1.048 370 K CA 1.408 57.694 56.287 -0.002 0.000 0.929 370 K CB -0.081 32.455 32.500 0.060 0.000 0.713 370 K HN 0.265 nan 8.250 nan 0.000 0.439 371 A N 0.929 123.635 122.820 -0.191 0.000 1.930 371 A HA -0.044 4.277 4.320 0.002 0.000 0.217 371 A C 2.291 179.753 177.584 -0.203 0.000 1.175 371 A CA 1.660 53.597 52.037 -0.167 0.000 0.627 371 A CB -0.683 18.214 19.000 -0.173 0.000 0.815 371 A HN 0.475 nan 8.150 nan 0.000 0.443 372 A N 0.267 122.819 122.820 -0.447 0.000 1.933 372 A HA -0.222 4.099 4.320 0.002 0.000 0.218 372 A C 1.983 179.511 177.584 -0.094 0.000 1.175 372 A CA 2.110 53.940 52.037 -0.345 0.000 0.628 372 A CB -0.683 17.880 19.000 -0.728 0.000 0.814 372 A HN 0.569 nan 8.150 nan 0.000 0.444 373 N N -0.236 118.396 118.700 -0.114 0.000 2.142 373 N HA -0.131 4.611 4.740 0.002 0.000 0.186 373 N C 1.629 177.197 175.510 0.096 0.000 1.023 373 N CA 1.504 54.577 53.050 0.040 0.000 0.852 373 N CB -0.187 38.410 38.487 0.183 0.000 0.998 373 N HN 0.386 nan 8.380 nan 0.000 0.424 374 E N 0.270 120.514 120.200 0.072 0.000 2.110 374 E HA -0.150 4.201 4.350 0.002 0.000 0.193 374 E C 1.944 178.640 176.600 0.161 0.000 0.988 374 E CA 0.420 56.881 56.400 0.101 0.000 0.804 374 E CB -0.541 29.193 29.700 0.058 0.000 0.745 374 E HN 0.357 nan 8.360 nan 0.000 0.458 375 L N 1.085 122.410 121.223 0.170 0.000 2.017 375 L HA -0.183 4.158 4.340 0.002 0.000 0.208 375 L C 2.478 179.536 176.870 0.313 0.000 1.073 375 L CA 1.939 56.948 54.840 0.281 0.000 0.745 375 L CB -0.716 41.559 42.059 0.360 0.000 0.894 375 L HN 0.210 nan 8.230 nan 0.000 0.432 376 H N 0.130 119.254 119.070 0.090 0.000 2.321 376 H HA -0.175 4.382 4.556 0.002 0.000 0.300 376 H C 2.150 177.430 175.328 -0.080 0.000 1.087 376 H CA 2.190 58.118 56.048 -0.200 0.000 1.319 376 H CB 0.229 29.769 29.762 -0.369 0.000 1.379 376 H HN 0.377 nan 8.280 nan 0.000 0.501 377 K N -0.419 120.076 120.400 0.158 0.000 2.063 377 K HA -0.175 4.146 4.320 0.002 0.000 0.208 377 K C 2.202 178.861 176.600 0.099 0.000 1.048 377 K CA 1.666 58.024 56.287 0.118 0.000 0.928 377 K CB -0.330 32.247 32.500 0.128 0.000 0.713 377 K HN 0.150 nan 8.250 nan 0.000 0.442 378 F N 1.436 121.406 119.950 0.032 0.000 2.113 378 F HA -0.139 4.389 4.527 0.002 0.000 0.297 378 F C 2.065 177.882 175.800 0.028 0.000 1.103 378 F CA 1.422 59.445 58.000 0.039 0.000 1.248 378 F CB -0.054 38.986 39.000 0.066 0.000 0.999 378 F HN -0.076 nan 8.300 nan 0.000 0.475 379 M N -0.200 119.499 119.600 0.164 0.000 2.159 379 M HA -0.212 4.269 4.480 0.002 0.000 0.263 379 M C 2.168 178.414 176.300 -0.090 0.000 1.063 379 M CA 1.441 56.783 55.300 0.070 0.000 1.110 379 M CB -0.506 32.249 32.600 0.259 0.000 1.374 379 M HN -0.017 nan 8.290 nan 0.000 0.411 380 K N 0.550 120.854 120.400 -0.160 0.000 2.026 380 K HA -0.175 4.146 4.320 0.002 0.000 0.208 380 K C 1.794 178.314 176.600 -0.132 0.000 1.048 380 K CA 1.460 57.654 56.287 -0.154 0.000 0.929 380 K CB -0.470 31.934 32.500 -0.160 0.000 0.713 380 K HN 0.452 nan 8.250 nan 0.000 0.439 381 E N 0.657 120.762 120.200 -0.159 0.000 2.118 381 E HA -0.185 4.166 4.350 0.002 0.000 0.195 381 E C 0.964 177.424 176.600 -0.235 0.000 0.992 381 E CA 1.253 57.545 56.400 -0.179 0.000 0.804 381 E CB 0.268 29.856 29.700 -0.187 0.000 0.741 381 E HN -0.028 nan 8.360 nan 0.000 0.458 382 K N 0.359 120.551 120.400 -0.346 0.000 2.374 382 K HA 0.091 4.412 4.320 0.002 0.000 0.196 382 K C -0.186 176.317 176.600 -0.162 0.000 1.023 382 K CA 0.223 56.319 56.287 -0.318 0.000 1.103 382 K CB -0.133 32.041 32.500 -0.542 0.000 0.848 382 K HN 0.245 nan 8.250 nan 0.000 0.528 383 N N 0.817 119.445 118.700 -0.120 0.000 2.758 383 N HA -0.187 4.555 4.740 0.002 0.000 0.248 383 N C -1.143 174.347 175.510 -0.033 0.000 1.076 383 N CA 0.147 53.159 53.050 -0.062 0.000 0.696 383 N CB -1.328 37.129 38.487 -0.050 0.000 0.979 383 N HN 0.128 nan 8.380 nan 0.000 0.550 384 L N 0.462 121.673 121.223 -0.020 0.000 2.325 384 L HA 0.463 4.804 4.340 0.002 0.000 0.278 384 L C 0.682 177.590 176.870 0.062 0.000 1.023 384 L CA -0.770 54.084 54.840 0.024 0.000 0.811 384 L CB 1.315 43.407 42.059 0.054 0.000 1.249 384 L HN 0.100 nan 8.230 nan 0.000 0.431 385 K N 0.865 121.292 120.400 0.046 0.000 2.238 385 K HA 0.444 4.765 4.320 0.002 0.000 0.239 385 K C 0.015 176.607 176.600 -0.012 0.000 0.987 385 K CA -0.779 55.540 56.287 0.052 0.000 0.857 385 K CB 1.807 34.327 32.500 0.033 0.000 1.154 385 K HN 0.360 nan 8.250 nan 0.000 0.439 386 E N 0.968 121.114 120.200 -0.091 0.000 2.114 386 E HA -0.235 4.116 4.350 0.002 0.000 0.199 386 E C 1.080 177.592 176.600 -0.147 0.000 1.008 386 E CA 2.006 58.271 56.400 -0.225 0.000 0.810 386 E CB -0.165 29.346 29.700 -0.314 0.000 0.739 386 E HN 0.570 nan 8.360 nan 0.000 0.456 387 D N 0.432 120.777 120.400 -0.093 0.000 2.218 387 D HA -0.126 4.516 4.640 0.002 0.000 0.204 387 D C 1.191 177.449 176.300 -0.069 0.000 0.976 387 D CA 0.922 54.876 54.000 -0.076 0.000 0.853 387 D CB -0.201 40.570 40.800 -0.048 0.000 0.939 387 D HN 0.197 nan 8.370 nan 0.000 0.481 388 D N -0.035 120.334 120.400 -0.053 0.000 2.149 388 D HA -0.087 4.554 4.640 0.002 0.000 0.201 388 D C 2.096 178.363 176.300 -0.054 0.000 0.972 388 D CA 0.277 54.254 54.000 -0.038 0.000 0.835 388 D CB -0.068 40.725 40.800 -0.012 0.000 0.966 388 D HN 0.176 nan 8.370 nan 0.000 0.476 389 L N 0.736 121.914 121.223 -0.075 0.000 2.270 389 L HA 0.090 4.432 4.340 0.002 0.000 0.210 389 L C 2.193 178.954 176.870 -0.182 0.000 1.104 389 L CA 1.007 55.785 54.840 -0.103 0.000 0.804 389 L CB -0.248 41.757 42.059 -0.090 0.000 0.937 389 L HN -0.204 nan 8.230 nan 0.000 0.450 390 R N 0.001 120.386 120.500 -0.193 0.000 2.096 390 R HA -0.159 4.183 4.340 0.002 0.000 0.240 390 R C -0.536 175.644 176.300 -0.201 0.000 1.139 390 R CA 2.112 58.074 56.100 -0.230 0.000 0.952 390 R CB -1.300 28.889 30.300 -0.185 0.000 0.854 390 R HN 0.328 nan 8.270 nan 0.000 0.436 391 P HA -0.127 nan 4.420 nan 0.000 0.219 391 P C 0.286 177.512 177.300 -0.124 0.000 1.146 391 P CA 1.112 64.143 63.100 -0.116 0.000 0.808 391 P CB -0.001 31.650 31.700 -0.081 0.000 0.779 392 E N -0.726 119.392 120.200 -0.137 0.000 2.418 392 E HA 0.014 4.365 4.350 0.002 0.000 0.197 392 E C 1.432 177.926 176.600 -0.178 0.000 1.026 392 E CA 0.633 56.958 56.400 -0.126 0.000 0.862 392 E CB -0.316 29.325 29.700 -0.098 0.000 0.799 392 E HN 0.399 nan 8.360 nan 0.000 0.518 393 L N 1.223 122.284 121.223 -0.270 0.000 2.700 393 L HA 0.087 4.429 4.340 0.002 0.000 0.234 393 L C 1.988 178.693 176.870 -0.276 0.000 1.156 393 L CA 0.056 54.663 54.840 -0.388 0.000 0.946 393 L CB -0.130 41.480 42.059 -0.748 0.000 1.216 393 L HN 0.006 nan 8.230 nan 0.000 0.493 394 S N -0.022 115.571 115.700 -0.178 0.000 2.400 394 S HA -0.203 4.269 4.470 0.002 0.000 0.232 394 S C 1.344 175.890 174.600 -0.090 0.000 1.025 394 S CA 1.497 59.624 58.200 -0.122 0.000 0.993 394 S CB -0.337 62.809 63.200 -0.090 0.000 0.808 394 S HN 0.612 nan 8.310 nan 0.000 0.478 395 D N 0.511 120.864 120.400 -0.079 0.000 2.342 395 D HA 0.188 4.829 4.640 0.002 0.000 0.221 395 D C 0.133 176.417 176.300 -0.027 0.000 1.101 395 D CA -0.125 53.850 54.000 -0.043 0.000 0.837 395 D CB -0.035 40.748 40.800 -0.028 0.000 0.938 395 D HN 0.205 nan 8.370 nan 0.000 0.508 396 K N 0.319 120.687 120.400 -0.055 0.000 2.208 396 K HA 0.589 4.910 4.320 0.002 0.000 0.247 396 K C 0.115 176.734 176.600 0.031 0.000 0.953 396 K CA -0.482 55.810 56.287 0.009 0.000 0.837 396 K CB 1.817 34.302 32.500 -0.025 0.000 1.131 396 K HN 0.180 nan 8.250 nan 0.000 0.431 397 T N -1.770 112.854 114.554 0.117 0.000 2.912 397 T HA 0.595 4.946 4.350 0.002 0.000 0.299 397 T C -0.007 174.757 174.700 0.107 0.000 1.052 397 T CA -0.821 61.337 62.100 0.096 0.000 0.996 397 T CB 0.666 69.564 68.868 0.050 0.000 1.070 397 T HN 0.378 nan 8.240 nan 0.000 0.465 398 I N 3.583 124.159 120.570 0.009 0.000 2.342 398 I HA 0.336 4.508 4.170 0.002 0.000 0.291 398 I C 1.213 177.132 176.117 -0.329 0.000 1.010 398 I CA -0.610 60.526 61.300 -0.274 0.000 1.308 398 I CB 1.377 38.953 38.000 -0.706 0.000 1.400 398 I HN 0.917 nan 8.210 nan 0.000 0.488 399 S N 6.198 121.755 115.700 -0.239 0.000 2.614 399 S HA 0.298 4.769 4.470 0.002 0.000 0.265 399 S C -1.841 172.711 174.600 -0.081 0.000 1.303 399 S CA -1.046 57.078 58.200 -0.125 0.000 1.000 399 S CB 0.984 64.107 63.200 -0.129 0.000 0.935 399 S HN 0.377 nan 8.310 nan 0.000 0.551 400 P HA -0.154 nan 4.420 nan 0.000 0.216 400 P C 1.453 178.730 177.300 -0.039 0.000 1.153 400 P CA 1.428 64.572 63.100 0.073 0.000 0.858 400 P CB 0.028 31.752 31.700 0.039 0.000 0.789 401 K N -0.319 119.955 120.400 -0.211 0.000 2.026 401 K HA -0.118 4.203 4.320 0.002 0.000 0.208 401 K C 2.238 178.623 176.600 -0.359 0.000 1.048 401 K CA 1.969 57.958 56.287 -0.496 0.000 0.929 401 K CB -1.171 30.915 32.500 -0.690 0.000 0.713 401 K HN 0.061 nan 8.250 nan 0.000 0.439 402 G N -0.021 108.607 108.800 -0.288 0.000 2.446 402 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 402 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 402 G C 1.149 175.934 174.900 -0.191 0.000 1.168 402 G CA 0.981 45.908 45.100 -0.288 0.000 0.771 402 G HN 0.321 nan 8.290 nan 0.000 0.551 403 Y N 1.297 121.552 120.300 -0.075 0.000 2.224 403 Y HA 0.080 4.632 4.550 0.003 0.000 0.289 403 Y C 3.095 178.984 175.900 -0.017 0.000 1.146 403 Y CA 0.360 58.440 58.100 -0.034 0.000 1.182 403 Y CB -0.614 37.833 38.460 -0.021 0.000 0.983 403 Y HN 0.272 nan 8.280 nan 0.000 0.524 404 A N 0.044 122.949 122.820 0.142 0.000 1.902 404 A HA -0.157 4.164 4.320 0.002 0.000 0.217 404 A C 2.269 179.947 177.584 0.158 0.000 1.181 404 A CA 1.740 53.873 52.037 0.161 0.000 0.623 404 A CB -1.017 18.120 19.000 0.229 0.000 0.818 404 A HN 0.451 nan 8.150 nan 0.000 0.443 405 I N -0.442 120.180 120.570 0.087 0.000 2.252 405 I HA -0.241 3.930 4.170 0.002 0.000 0.245 405 I C 2.343 178.467 176.117 0.011 0.000 1.102 405 I CA 1.003 62.331 61.300 0.047 0.000 1.385 405 I CB -0.335 37.634 38.000 -0.052 0.000 1.064 405 I HN 0.276 nan 8.210 nan 0.000 0.414 406 L N 0.141 121.355 121.223 -0.016 0.000 2.042 406 L HA -0.268 4.073 4.340 0.002 0.000 0.210 406 L C 2.703 179.679 176.870 0.176 0.000 1.076 406 L CA 1.503 56.371 54.840 0.047 0.000 0.749 406 L CB -0.587 41.535 42.059 0.104 0.000 0.893 406 L HN 0.361 nan 8.230 nan 0.000 0.432 407 Q N -0.409 119.496 119.800 0.175 0.000 2.079 407 Q HA -0.184 4.157 4.340 0.002 0.000 0.200 407 Q C 2.303 178.481 176.000 0.297 0.000 0.974 407 Q CA 1.855 57.794 55.803 0.227 0.000 0.840 407 Q CB 0.107 28.931 28.738 0.143 0.000 0.898 407 Q HN 0.414 nan 8.270 nan 0.000 0.430 408 S N 0.662 116.482 115.700 0.201 0.000 2.368 408 S HA -0.107 4.364 4.470 0.002 0.000 0.225 408 S C 1.807 176.500 174.600 0.156 0.000 1.030 408 S CA 0.794 59.091 58.200 0.163 0.000 0.999 408 S CB -0.167 63.105 63.200 0.119 0.000 0.844 408 S HN 0.353 nan 8.310 nan 0.000 0.459 409 L N -0.279 121.039 121.223 0.158 0.000 2.046 409 L HA -0.102 4.239 4.340 0.002 0.000 0.208 409 L C 2.116 179.099 176.870 0.189 0.000 1.077 409 L CA 1.591 56.521 54.840 0.150 0.000 0.747 409 L CB -1.307 40.837 42.059 0.141 0.000 0.896 409 L HN 0.545 nan 8.230 nan 0.000 0.432 410 W N 1.011 122.356 121.300 0.075 0.000 2.354 410 W HA -0.157 4.504 4.660 0.000 0.000 0.315 410 W C 2.377 178.939 176.519 0.071 0.000 1.206 410 W CA 2.048 59.440 57.345 0.078 0.000 1.290 410 W CB -0.589 28.920 29.460 0.081 0.000 1.152 410 W HN 0.135 nan 8.180 nan 0.000 0.489 411 G N 0.187 109.031 108.800 0.073 0.000 2.418 411 G HA2 -0.232 3.730 3.960 0.002 0.000 0.217 411 G HA3 -0.232 3.730 3.960 0.002 0.000 0.217 411 G C 1.594 176.389 174.900 -0.176 0.000 1.158 411 G CA 1.646 46.629 45.100 -0.194 0.000 0.771 411 G HN 0.516 nan 8.290 nan 0.000 0.545 412 A N 1.126 123.925 122.820 -0.035 0.000 1.873 412 A HA 0.317 4.639 4.320 0.002 0.000 0.215 412 A C 2.816 180.413 177.584 0.022 0.000 1.186 412 A CA 2.221 54.259 52.037 0.002 0.000 0.616 412 A CB -0.799 18.227 19.000 0.044 0.000 0.823 412 A HN 0.771 nan 8.150 nan 0.000 0.442 413 A N -0.779 122.038 122.820 -0.005 0.000 1.898 413 A HA -0.088 4.234 4.320 0.002 0.000 0.216 413 A C 2.478 179.996 177.584 -0.111 0.000 1.181 413 A CA 2.144 54.175 52.037 -0.009 0.000 0.620 413 A CB -0.957 18.037 19.000 -0.010 0.000 0.819 413 A HN 0.584 nan 8.150 nan 0.000 0.442 414 S N -0.051 115.473 115.700 -0.295 0.000 2.359 414 S HA -0.209 4.262 4.470 0.002 0.000 0.224 414 S C 1.675 176.165 174.600 -0.183 0.000 1.035 414 S CA 1.881 59.872 58.200 -0.349 0.000 1.018 414 S CB -0.533 62.234 63.200 -0.722 0.000 0.876 414 S HN 0.568 nan 8.310 nan 0.000 0.448 415 D N -0.269 120.043 120.400 -0.146 0.000 2.117 415 D HA -0.088 4.553 4.640 0.002 0.000 0.197 415 D C 1.615 177.947 176.300 0.055 0.000 0.987 415 D CA 1.247 55.215 54.000 -0.052 0.000 0.829 415 D CB -0.571 40.202 40.800 -0.045 0.000 0.961 415 D HN 0.690 nan 8.370 nan 0.000 0.460 416 Y N 0.713 120.965 120.300 -0.080 0.000 2.220 416 Y HA -0.227 4.325 4.550 0.002 0.000 0.291 416 Y C 2.623 178.499 175.900 -0.040 0.000 1.129 416 Y CA 1.063 59.135 58.100 -0.047 0.000 1.161 416 Y CB 0.127 38.567 38.460 -0.032 0.000 0.997 416 Y HN -0.098 nan 8.280 nan 0.000 0.522 417 S N 0.441 116.119 115.700 -0.036 0.000 2.370 417 S HA -0.228 4.244 4.470 0.002 0.000 0.226 417 S C 1.923 176.501 174.600 -0.038 0.000 1.033 417 S CA 1.621 59.752 58.200 -0.117 0.000 1.011 417 S CB -0.272 62.858 63.200 -0.115 0.000 0.852 417 S HN 0.517 nan 8.310 nan 0.000 0.457 418 R N 0.375 120.867 120.500 -0.012 0.000 2.090 418 R HA 0.107 4.448 4.340 0.002 0.000 0.228 418 R C 2.649 178.963 176.300 0.025 0.000 1.110 418 R CA 1.140 57.238 56.100 -0.003 0.000 0.973 418 R CB -0.505 29.786 30.300 -0.016 0.000 0.869 418 R HN 0.474 nan 8.270 nan 0.000 0.440 419 A N 1.139 123.997 122.820 0.063 0.000 1.969 419 A HA -0.039 4.282 4.320 0.002 0.000 0.218 419 A C 2.180 179.818 177.584 0.090 0.000 1.169 419 A CA 1.541 53.622 52.037 0.072 0.000 0.635 419 A CB -0.366 18.684 19.000 0.084 0.000 0.810 419 A HN 0.369 nan 8.150 nan 0.000 0.445 420 A N -0.796 122.102 122.820 0.130 0.000 2.206 420 A HA 0.534 4.856 4.320 0.002 0.000 0.211 420 A C 1.250 178.857 177.584 0.038 0.000 1.158 420 A CA 0.714 52.817 52.037 0.110 0.000 0.761 420 A CB -0.599 18.459 19.000 0.096 0.000 0.801 420 A HN 0.933 nan 8.150 nan 0.000 0.473 421 A N 1.103 123.934 122.820 0.019 0.000 2.391 421 A HA 0.547 4.869 4.320 0.002 0.000 0.316 421 A C 0.534 178.118 177.584 -0.000 0.000 1.381 421 A CA 0.353 52.392 52.037 0.003 0.000 0.998 421 A CB -0.554 18.444 19.000 -0.003 0.000 1.147 421 A HN 0.602 nan 8.150 nan 0.000 0.545 422 T N -0.493 114.056 114.554 -0.009 0.000 2.888 422 T HA 0.536 4.887 4.350 0.002 0.000 0.288 422 T C 0.975 175.654 174.700 -0.035 0.000 1.063 422 T CA -0.730 61.355 62.100 -0.025 0.000 1.010 422 T CB 0.592 69.435 68.868 -0.041 0.000 1.214 422 T HN 0.233 nan 8.240 nan 0.000 0.533 423 L N 0.333 121.529 121.223 -0.046 0.000 2.191 423 L HA -0.055 4.287 4.340 0.002 0.000 0.212 423 L C 2.900 179.731 176.870 -0.066 0.000 1.103 423 L CA 1.407 56.220 54.840 -0.045 0.000 0.769 423 L CB -0.983 41.050 42.059 -0.043 0.000 0.908 423 L HN 0.830 nan 8.230 nan 0.000 0.438 424 T N -0.653 113.827 114.554 -0.123 0.000 2.701 424 T HA -0.112 4.240 4.350 0.002 0.000 0.263 424 T C 0.497 175.136 174.700 -0.101 0.000 1.040 424 T CA 1.380 63.350 62.100 -0.217 0.000 1.147 424 T CB -0.090 68.515 68.868 -0.438 0.000 0.865 424 T HN 0.456 nan 8.240 nan 0.000 0.426 425 E N 0.047 120.216 120.200 -0.051 0.000 2.378 425 E HA 0.470 4.822 4.350 0.002 0.000 0.283 425 E C -0.691 175.917 176.600 0.014 0.000 0.979 425 E CA -0.596 55.818 56.400 0.024 0.000 0.795 425 E CB 1.054 30.814 29.700 0.100 0.000 1.221 425 E HN 0.026 nan 8.360 nan 0.000 0.428 426 S N 0.730 116.440 115.700 0.018 0.000 3.101 426 S HA 0.239 4.711 4.470 0.002 0.000 0.252 426 S C 0.223 174.825 174.600 0.003 0.000 0.920 426 S CA 0.171 58.374 58.200 0.006 0.000 1.158 426 S CB 0.185 63.386 63.200 0.001 0.000 1.125 426 S HN 0.443 nan 8.310 nan 0.000 0.608 427 T N 1.193 115.753 114.554 0.010 0.000 3.151 427 T HA 0.213 4.565 4.350 0.002 0.000 0.239 427 T C 1.720 176.416 174.700 -0.006 0.000 0.979 427 T CA 0.792 62.894 62.100 0.003 0.000 1.194 427 T CB -0.174 68.699 68.868 0.009 0.000 0.982 427 T HN 0.160 nan 8.240 nan 0.000 0.428 428 V N 1.732 121.648 119.914 0.005 0.000 2.302 428 V HA -0.041 4.080 4.120 0.002 0.000 0.243 428 V C 2.491 178.570 176.094 -0.025 0.000 1.036 428 V CA 1.750 64.047 62.300 -0.005 0.000 1.020 428 V CB -0.453 31.378 31.823 0.013 0.000 0.657 428 V HN 0.462 nan 8.190 nan 0.000 0.453 429 E N 0.270 120.460 120.200 -0.016 0.000 2.047 429 E HA -0.167 4.185 4.350 0.002 0.000 0.191 429 E C -0.282 176.233 176.600 -0.141 0.000 0.987 429 E CA 1.461 57.825 56.400 -0.060 0.000 0.799 429 E CB -0.726 28.973 29.700 -0.002 0.000 0.752 429 E HN 0.482 nan 8.360 nan 0.000 0.449 430 P HA -0.117 nan 4.420 nan 0.000 0.216 430 P C 1.302 178.540 177.300 -0.103 0.000 1.150 430 P CA 1.818 64.848 63.100 -0.116 0.000 0.837 430 P CB -0.321 31.343 31.700 -0.060 0.000 0.786 431 G N 0.003 108.762 108.800 -0.069 0.000 2.421 431 G HA2 -0.230 3.732 3.960 0.002 0.000 0.216 431 G HA3 -0.230 3.732 3.960 0.002 0.000 0.216 431 G C 1.551 176.413 174.900 -0.063 0.000 1.171 431 G CA 0.626 45.694 45.100 -0.052 0.000 0.775 431 G HN 0.220 nan 8.290 nan 0.000 0.543 432 L N 0.145 121.321 121.223 -0.078 0.000 2.017 432 L HA -0.099 4.242 4.340 0.002 0.000 0.208 432 L C 3.031 179.849 176.870 -0.086 0.000 1.073 432 L CA 0.599 55.395 54.840 -0.073 0.000 0.745 432 L CB -0.464 41.549 42.059 -0.076 0.000 0.894 432 L HN 0.105 nan 8.230 nan 0.000 0.432 433 V N -1.366 118.440 119.914 -0.180 0.000 2.358 433 V HA -0.248 3.873 4.120 0.002 0.000 0.246 433 V C 2.546 178.573 176.094 -0.113 0.000 1.047 433 V CA 1.916 64.081 62.300 -0.225 0.000 1.035 433 V CB -0.328 31.181 31.823 -0.523 0.000 0.658 433 V HN 0.348 nan 8.190 nan 0.000 0.452 434 S N 0.070 115.712 115.700 -0.097 0.000 2.382 434 S HA -0.140 4.332 4.470 0.002 0.000 0.228 434 S C 2.219 176.812 174.600 -0.011 0.000 1.027 434 S CA 1.346 59.519 58.200 -0.045 0.000 0.991 434 S CB -0.419 62.759 63.200 -0.036 0.000 0.823 434 S HN 0.647 nan 8.310 nan 0.000 0.469 435 A N 1.013 123.822 122.820 -0.018 0.000 1.933 435 A HA -0.051 4.270 4.320 0.002 0.000 0.218 435 A C 2.295 179.882 177.584 0.006 0.000 1.175 435 A CA 1.447 53.478 52.037 -0.010 0.000 0.628 435 A CB -0.838 18.149 19.000 -0.021 0.000 0.814 435 A HN 0.352 nan 8.150 nan 0.000 0.444 436 V N 0.903 120.836 119.914 0.032 0.000 2.343 436 V HA -0.257 3.865 4.120 0.002 0.000 0.247 436 V C 2.496 178.605 176.094 0.025 0.000 1.051 436 V CA 2.225 64.547 62.300 0.037 0.000 1.036 436 V CB -0.997 30.870 31.823 0.073 0.000 0.654 436 V HN 0.653 nan 8.190 nan 0.000 0.451 437 N N 0.425 119.153 118.700 0.046 0.000 2.120 437 N HA -0.195 4.546 4.740 0.002 0.000 0.188 437 N C 1.868 177.467 175.510 0.149 0.000 1.024 437 N CA 1.733 54.843 53.050 0.101 0.000 0.852 437 N CB -0.243 38.282 38.487 0.064 0.000 1.003 437 N HN 0.494 nan 8.380 nan 0.000 0.424 438 K N -0.009 120.457 120.400 0.109 0.000 2.097 438 K HA -0.063 4.259 4.320 0.002 0.000 0.206 438 K C 2.162 178.857 176.600 0.158 0.000 1.049 438 K CA 0.916 57.286 56.287 0.138 0.000 0.933 438 K CB -0.128 32.426 32.500 0.090 0.000 0.717 438 K HN 0.193 nan 8.250 nan 0.000 0.442 439 M N -0.068 119.567 119.600 0.058 0.000 2.117 439 M HA -0.181 4.300 4.480 0.002 0.000 0.262 439 M C 2.167 178.579 176.300 0.186 0.000 1.065 439 M CA 1.759 57.073 55.300 0.022 0.000 1.114 439 M CB -0.114 32.411 32.600 -0.124 0.000 1.361 439 M HN 0.155 nan 8.290 nan 0.000 0.408 440 S N 0.076 115.881 115.700 0.175 0.000 2.368 440 S HA -0.064 4.407 4.470 0.002 0.000 0.224 440 S C 1.945 176.797 174.600 0.420 0.000 1.029 440 S CA 1.252 59.639 58.200 0.313 0.000 0.988 440 S CB -0.318 63.071 63.200 0.314 0.000 0.838 440 S HN 0.647 nan 8.310 nan 0.000 0.462 441 A N 0.533 123.562 122.820 0.349 0.000 1.940 441 A HA -0.070 4.251 4.320 0.002 0.000 0.219 441 A C 1.949 179.738 177.584 0.341 0.000 1.176 441 A CA 1.687 53.915 52.037 0.319 0.000 0.631 441 A CB -1.083 18.080 19.000 0.272 0.000 0.814 441 A HN 0.678 nan 8.150 nan 0.000 0.446 442 F N -0.472 119.627 119.950 0.248 0.000 2.126 442 F HA -0.191 4.337 4.527 0.002 0.000 0.299 442 F C 1.918 177.903 175.800 0.309 0.000 1.096 442 F CA 2.071 60.229 58.000 0.264 0.000 1.255 442 F CB -0.406 38.795 39.000 0.334 0.000 0.997 442 F HN 0.325 nan 8.300 nan 0.000 0.479 443 F N 0.719 120.921 119.950 0.420 0.000 2.126 443 F HA -0.285 4.243 4.527 0.002 0.000 0.299 443 F C 2.108 178.126 175.800 0.363 0.000 1.096 443 F CA 2.130 60.346 58.000 0.361 0.000 1.255 443 F CB -0.501 38.668 39.000 0.282 0.000 0.997 443 F HN -0.012 nan 8.300 nan 0.000 0.479 444 M N -0.114 119.612 119.600 0.209 0.000 2.200 444 M HA -0.166 4.315 4.480 0.002 0.000 0.265 444 M C 1.575 177.869 176.300 -0.009 0.000 1.066 444 M CA 1.563 56.913 55.300 0.082 0.000 1.127 444 M CB -0.559 32.172 32.600 0.218 0.000 1.379 444 M HN 0.026 nan 8.290 nan 0.000 0.420 445 D N 0.160 120.541 120.400 -0.031 0.000 2.218 445 D HA -0.112 4.529 4.640 0.002 0.000 0.204 445 D C 1.942 178.111 176.300 -0.218 0.000 0.976 445 D CA 1.029 54.960 54.000 -0.115 0.000 0.853 445 D CB -0.414 40.307 40.800 -0.132 0.000 0.939 445 D HN 0.382 nan 8.370 nan 0.000 0.481 446 C N 0.339 119.468 119.300 -0.286 0.000 2.432 446 C HA -0.064 4.397 4.460 0.002 0.000 0.280 446 C C 2.421 177.181 174.990 -0.383 0.000 1.353 446 C CA 0.549 59.367 59.018 -0.334 0.000 1.766 446 C CB -0.358 27.232 27.740 -0.251 0.000 1.924 446 C HN 0.209 nan 8.230 nan 0.000 0.509 447 K N -0.079 120.123 120.400 -0.330 0.000 2.244 447 K HA 0.236 4.557 4.320 0.002 0.000 0.200 447 K C 0.294 176.780 176.600 -0.190 0.000 1.052 447 K CA 0.779 56.847 56.287 -0.365 0.000 0.980 447 K CB -0.099 32.238 32.500 -0.272 0.000 0.838 447 K HN 0.327 nan 8.250 nan 0.000 0.481 448 L N 1.998 123.154 121.223 -0.111 0.000 2.334 448 L HA 0.409 4.751 4.340 0.002 0.000 0.276 448 L C -0.034 176.792 176.870 -0.074 0.000 1.014 448 L CA -1.122 53.681 54.840 -0.062 0.000 0.815 448 L CB 1.819 43.873 42.059 -0.009 0.000 1.268 448 L HN 0.103 nan 8.230 nan 0.000 0.428 449 S N 1.918 117.578 115.700 -0.066 0.000 2.600 449 S HA 0.387 4.858 4.470 0.002 0.000 0.265 449 S C -2.491 172.081 174.600 -0.047 0.000 1.325 449 S CA -1.234 56.931 58.200 -0.059 0.000 1.002 449 S CB 0.283 63.451 63.200 -0.054 0.000 0.921 449 S HN 0.348 nan 8.310 nan 0.000 0.554 450 P HA 0.129 nan 4.420 nan 0.000 0.261 450 P C 0.008 177.288 177.300 -0.033 0.000 1.173 450 P CA 0.584 63.667 63.100 -0.029 0.000 0.760 450 P CB -0.037 31.650 31.700 -0.021 0.000 0.783 451 N N -0.697 117.982 118.700 -0.035 0.000 2.900 451 N HA -0.219 4.522 4.740 0.002 0.000 0.240 451 N C 0.186 175.660 175.510 -0.059 0.000 0.953 451 N CA 1.003 54.026 53.050 -0.045 0.000 0.950 451 N CB -1.488 36.978 38.487 -0.035 0.000 1.102 451 N HN 0.626 nan 8.380 nan 0.000 0.593 452 E N 1.394 121.559 120.200 -0.059 0.000 2.376 452 E HA 0.035 4.387 4.350 0.002 0.000 0.266 452 E C 0.021 176.559 176.600 -0.104 0.000 1.009 452 E CA -0.257 56.101 56.400 -0.071 0.000 0.902 452 E CB 0.546 30.212 29.700 -0.056 0.000 0.972 452 E HN -0.015 nan 8.360 nan 0.000 0.439 453 R N 2.205 122.625 120.500 -0.133 0.000 2.441 453 R HA 0.329 4.670 4.340 0.002 0.000 0.284 453 R C -0.196 175.906 176.300 -0.331 0.000 1.070 453 R CA -0.401 55.581 56.100 -0.198 0.000 1.047 453 R CB 0.953 31.150 30.300 -0.171 0.000 1.016 453 R HN 0.564 nan 8.270 nan 0.000 0.477 454 A N 1.331 123.870 122.820 -0.468 0.000 2.425 454 A HA 0.249 4.570 4.320 0.002 0.000 0.242 454 A C 0.311 177.452 177.584 -0.739 0.000 1.077 454 A CA -0.081 51.354 52.037 -1.002 0.000 0.781 454 A CB 0.094 18.644 19.000 -0.751 0.000 1.020 454 A HN 0.737 nan 8.150 nan 0.000 0.494 455 T N 0.405 114.417 114.554 -0.904 0.000 3.427 455 T HA 0.504 4.856 4.350 0.002 0.000 0.306 455 T C -2.679 171.991 174.700 -0.049 0.000 1.733 455 T CA -1.498 60.432 62.100 -0.284 0.000 1.599 455 T CB 0.211 69.012 68.868 -0.112 0.000 0.964 455 T HN 0.489 nan 8.240 nan 0.000 0.701 456 P HA 0.203 nan 4.420 nan 0.000 0.271 456 P C -0.282 177.063 177.300 0.075 0.000 1.218 456 P CA -0.166 62.989 63.100 0.091 0.000 0.780 456 P CB 0.703 32.444 31.700 0.068 0.000 0.901 457 D N 4.012 124.469 120.400 0.094 0.000 2.363 457 D HA 0.017 4.658 4.640 0.002 0.000 0.263 457 D C -1.125 175.246 176.300 0.119 0.000 1.258 457 D CA -1.884 52.174 54.000 0.097 0.000 0.907 457 D CB 0.419 41.282 40.800 0.105 0.000 1.107 457 D HN 0.209 nan 8.370 nan 0.000 0.495 458 P HA -0.043 nan 4.420 nan 0.000 0.226 458 P C 0.288 177.636 177.300 0.080 0.000 1.153 458 P CA 0.569 63.713 63.100 0.073 0.000 0.777 458 P CB 0.560 32.287 31.700 0.045 0.000 0.794 459 D N -1.755 118.703 120.400 0.097 0.000 2.360 459 D HA 0.076 4.718 4.640 0.002 0.000 0.210 459 D C -0.159 176.205 176.300 0.107 0.000 1.047 459 D CA -0.077 53.972 54.000 0.083 0.000 0.854 459 D CB -0.343 40.500 40.800 0.071 0.000 0.936 459 D HN 0.042 nan 8.370 nan 0.000 0.514 460 F N 2.011 121.971 119.950 0.016 0.000 2.404 460 F HA 0.273 4.802 4.527 0.002 0.000 0.359 460 F C 0.167 175.976 175.800 0.015 0.000 1.134 460 F CA -0.440 57.569 58.000 0.013 0.000 1.160 460 F CB 0.163 39.171 39.000 0.013 0.000 1.186 460 F HN -0.431 nan 8.300 nan 0.000 0.526 461 K N 5.006 125.162 120.400 -0.406 0.000 2.182 461 K HA 0.642 4.963 4.320 0.002 0.000 0.262 461 K C -1.177 175.167 176.600 -0.426 0.000 0.957 461 K CA -0.919 55.205 56.287 -0.272 0.000 0.842 461 K CB 2.344 34.742 32.500 -0.169 0.000 1.099 461 K HN 0.318 nan 8.250 nan 0.000 0.438 462 V N 1.361 121.169 119.914 -0.176 0.000 2.628 462 V HA 0.367 4.489 4.120 0.002 0.000 0.306 462 V C 0.431 176.489 176.094 -0.061 0.000 1.045 462 V CA -1.059 61.172 62.300 -0.114 0.000 0.905 462 V CB 1.889 33.717 31.823 0.007 0.000 0.997 462 V HN 0.945 nan 8.190 nan 0.000 0.436 463 G N 1.549 110.315 108.800 -0.058 0.000 2.365 463 G HA2 0.158 4.119 3.960 0.002 0.000 0.249 463 G HA3 0.158 4.119 3.960 0.002 0.000 0.249 463 G C 0.686 175.575 174.900 -0.019 0.000 1.288 463 G CA -0.079 44.997 45.100 -0.040 0.000 0.887 463 G HN 0.886 nan 8.290 nan 0.000 0.524 464 K N 1.407 121.797 120.400 -0.017 0.000 2.103 464 K HA -0.188 4.134 4.320 0.002 0.000 0.207 464 K C 2.723 179.310 176.600 -0.022 0.000 1.048 464 K CA 1.885 58.165 56.287 -0.011 0.000 0.930 464 K CB -0.079 32.412 32.500 -0.015 0.000 0.716 464 K HN 0.599 nan 8.250 nan 0.000 0.444 465 S N 0.567 116.248 115.700 -0.031 0.000 2.382 465 S HA -0.113 4.359 4.470 0.002 0.000 0.228 465 S C 1.725 176.310 174.600 -0.025 0.000 1.027 465 S CA 0.787 58.964 58.200 -0.039 0.000 0.991 465 S CB -0.160 63.016 63.200 -0.041 0.000 0.823 465 S HN 0.207 nan 8.310 nan 0.000 0.469 466 K N 1.265 121.656 120.400 -0.015 0.000 2.057 466 K HA 0.141 4.463 4.320 0.002 0.000 0.206 466 K C 2.166 178.775 176.600 0.014 0.000 1.050 466 K CA 0.803 57.089 56.287 -0.002 0.000 0.935 466 K CB -0.675 31.823 32.500 -0.003 0.000 0.715 466 K HN 0.392 nan 8.250 nan 0.000 0.439 467 I N 1.413 121.993 120.570 0.018 0.000 2.179 467 I HA -0.239 3.933 4.170 0.002 0.000 0.242 467 I C 2.435 178.580 176.117 0.046 0.000 1.088 467 I CA 1.143 62.466 61.300 0.038 0.000 1.357 467 I CB -0.935 37.091 38.000 0.044 0.000 1.051 467 I HN 0.075 nan 8.210 nan 0.000 0.409 468 L N -0.091 121.142 121.223 0.018 0.000 2.046 468 L HA -0.199 4.142 4.340 0.002 0.000 0.208 468 L C 2.677 179.562 176.870 0.026 0.000 1.077 468 L CA 0.901 55.743 54.840 0.003 0.000 0.747 468 L CB -0.650 41.351 42.059 -0.097 0.000 0.896 468 L HN 0.019 nan 8.230 nan 0.000 0.432 469 V N 0.173 120.093 119.914 0.011 0.000 2.343 469 V HA -0.235 3.887 4.120 0.002 0.000 0.247 469 V C 2.618 178.751 176.094 0.064 0.000 1.051 469 V CA 2.037 64.353 62.300 0.027 0.000 1.036 469 V CB -1.231 30.598 31.823 0.010 0.000 0.654 469 V HN 0.590 nan 8.190 nan 0.000 0.451 470 G N -0.089 108.751 108.800 0.067 0.000 2.446 470 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 470 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 470 G C 1.569 176.549 174.900 0.133 0.000 1.168 470 G CA 1.239 46.392 45.100 0.089 0.000 0.771 470 G HN 0.491 nan 8.290 nan 0.000 0.551 471 I N 0.386 121.041 120.570 0.141 0.000 2.163 471 I HA -0.238 3.933 4.170 0.002 0.000 0.243 471 I C 2.994 179.251 176.117 0.234 0.000 1.085 471 I CA 1.361 62.778 61.300 0.195 0.000 1.347 471 I CB -0.219 37.913 38.000 0.219 0.000 1.044 471 I HN 0.188 nan 8.210 nan 0.000 0.408 472 M N -0.326 119.398 119.600 0.205 0.000 2.117 472 M HA -0.257 4.224 4.480 0.002 0.000 0.262 472 M C 2.352 178.726 176.300 0.122 0.000 1.065 472 M CA 1.840 57.247 55.300 0.178 0.000 1.114 472 M CB -0.447 32.236 32.600 0.139 0.000 1.361 472 M HN 0.241 nan 8.290 nan 0.000 0.408 473 Q N -0.539 119.333 119.800 0.120 0.000 2.084 473 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 473 Q C 1.948 178.009 176.000 0.101 0.000 0.978 473 Q CA 1.620 57.480 55.803 0.095 0.000 0.844 473 Q CB -0.282 28.513 28.738 0.096 0.000 0.898 473 Q HN 0.474 nan 8.270 nan 0.000 0.426 474 F N 1.079 121.036 119.950 0.012 0.000 2.146 474 F HA -0.161 4.368 4.527 0.002 0.000 0.298 474 F C 1.846 177.634 175.800 -0.021 0.000 1.096 474 F CA 1.136 59.130 58.000 -0.009 0.000 1.275 474 F CB -0.083 38.909 39.000 -0.014 0.000 1.008 474 F HN -0.045 nan 8.300 nan 0.000 0.480 475 I N 0.456 121.024 120.570 -0.003 0.000 2.208 475 I HA -0.346 3.826 4.170 0.002 0.000 0.245 475 I C 2.565 178.578 176.117 -0.174 0.000 1.097 475 I CA 1.685 62.920 61.300 -0.108 0.000 1.363 475 I CB -0.613 37.398 38.000 0.017 0.000 1.051 475 I HN 0.146 nan 8.210 nan 0.000 0.413 476 K N 0.910 121.243 120.400 -0.112 0.000 2.063 476 K HA -0.248 4.073 4.320 0.002 0.000 0.208 476 K C 1.646 178.117 176.600 -0.215 0.000 1.048 476 K CA 2.045 58.244 56.287 -0.146 0.000 0.928 476 K CB -0.061 32.395 32.500 -0.074 0.000 0.713 476 K HN 0.242 nan 8.250 nan 0.000 0.442 477 D N 0.014 120.275 120.400 -0.231 0.000 2.144 477 D HA -0.135 4.507 4.640 0.002 0.000 0.199 477 D C 1.784 177.899 176.300 -0.309 0.000 0.984 477 D CA 1.597 55.449 54.000 -0.247 0.000 0.834 477 D CB 0.093 40.749 40.800 -0.239 0.000 0.955 477 D HN 0.305 nan 8.370 nan 0.000 0.465 478 V N -2.088 117.561 119.914 -0.441 0.000 3.590 478 V HA 0.443 4.564 4.120 0.002 0.000 0.265 478 V C 1.000 176.946 176.094 -0.247 0.000 1.239 478 V CA -0.007 62.062 62.300 -0.384 0.000 1.117 478 V CB -0.536 30.952 31.823 -0.558 0.000 0.818 478 V HN 0.040 nan 8.190 nan 0.000 0.451 479 A N 1.432 124.116 122.820 -0.226 0.000 2.498 479 A HA 0.261 4.582 4.320 0.002 0.000 0.239 479 A C 0.106 177.602 177.584 -0.147 0.000 1.068 479 A CA 0.016 51.955 52.037 -0.163 0.000 0.766 479 A CB -0.321 18.588 19.000 -0.152 0.000 1.003 479 A HN 0.518 nan 8.150 nan 0.000 0.497 480 D N 2.895 123.230 120.400 -0.109 0.000 2.455 480 D HA 0.145 4.786 4.640 0.002 0.000 0.241 480 D C -1.440 174.802 176.300 -0.097 0.000 1.138 480 D CA -0.958 52.990 54.000 -0.088 0.000 0.877 480 D CB 0.656 41.419 40.800 -0.062 0.000 1.187 480 D HN 0.236 nan 8.370 nan 0.000 0.451 481 P HA -0.128 nan 4.420 nan 0.000 0.220 481 P C 1.128 178.404 177.300 -0.040 0.000 1.144 481 P CA 1.368 64.425 63.100 -0.071 0.000 0.800 481 P CB 0.118 31.805 31.700 -0.021 0.000 0.772 482 T N -5.833 108.699 114.554 -0.037 0.000 3.107 482 T HA 0.122 4.473 4.350 0.002 0.000 0.249 482 T C 0.907 175.585 174.700 -0.037 0.000 1.096 482 T CA -0.258 61.825 62.100 -0.029 0.000 1.012 482 T CB -0.642 68.210 68.868 -0.027 0.000 0.977 482 T HN -0.046 nan 8.240 nan 0.000 0.527 483 S N 1.390 117.062 115.700 -0.046 0.000 2.560 483 S HA 0.281 4.752 4.470 0.002 0.000 0.284 483 S C -0.353 174.230 174.600 -0.028 0.000 1.327 483 S CA -0.257 57.918 58.200 -0.042 0.000 1.055 483 S CB 0.085 63.252 63.200 -0.053 0.000 0.868 483 S HN 0.530 nan 8.310 nan 0.000 0.506 484 K N 3.567 123.955 120.400 -0.020 0.000 2.422 484 K HA 0.508 4.830 4.320 0.002 0.000 0.251 484 K C -1.154 175.465 176.600 0.032 0.000 0.933 484 K CA -0.566 55.719 56.287 -0.004 0.000 0.798 484 K CB 1.804 34.273 32.500 -0.052 0.000 1.238 484 K HN 0.548 nan 8.250 nan 0.000 0.428 485 I N 3.206 123.831 120.570 0.092 0.000 2.328 485 I HA 0.127 4.299 4.170 0.002 0.000 0.287 485 I C 0.070 176.348 176.117 0.269 0.000 1.012 485 I CA -0.245 61.149 61.300 0.156 0.000 1.195 485 I CB 0.463 38.562 38.000 0.165 0.000 1.350 485 I HN 0.806 nan 8.210 nan 0.000 0.464 486 W N 6.572 127.870 121.300 -0.004 0.000 2.152 486 W HA -0.421 4.241 4.660 0.003 0.000 0.285 486 W C 0.840 177.276 176.519 -0.137 0.000 1.275 486 W CA 1.313 58.630 57.345 -0.046 0.000 1.220 486 W CB -0.613 28.847 29.460 -0.001 0.000 0.889 486 W HN 0.374 nan 8.180 nan 0.000 0.529 487 M N 1.558 120.649 119.600 -0.848 0.000 2.495 487 M HA 0.109 4.590 4.480 0.002 0.000 0.237 487 M C -0.065 175.774 176.300 -0.769 0.000 1.131 487 M CA 0.921 55.503 55.300 -1.197 0.000 1.032 487 M CB -1.239 30.049 32.600 -2.186 0.000 1.513 487 M HN 0.105 nan 8.290 nan 0.000 0.488 488 H N 0.576 119.577 119.070 -0.115 0.000 2.472 488 H HA 0.242 4.799 4.556 0.002 0.000 0.338 488 H C -0.052 175.277 175.328 0.001 0.000 1.133 488 H CA -0.617 55.436 56.048 0.009 0.000 1.216 488 H CB 1.071 30.901 29.762 0.113 0.000 1.497 488 H HN 0.144 nan 8.280 nan 0.000 0.500 489 N N 1.259 120.044 118.700 0.142 0.000 2.357 489 N HA -0.090 4.651 4.740 0.002 0.000 0.257 489 N C 0.528 176.089 175.510 0.085 0.000 1.250 489 N CA 0.357 53.459 53.050 0.087 0.000 0.862 489 N CB 0.906 39.456 38.487 0.105 0.000 1.066 489 N HN 0.508 nan 8.380 nan 0.000 0.468 490 T N 4.524 119.095 114.554 0.028 0.000 2.708 490 T HA -0.127 4.224 4.350 0.002 0.000 0.266 490 T C 1.659 176.345 174.700 -0.023 0.000 1.037 490 T CA 1.312 63.419 62.100 0.012 0.000 1.146 490 T CB 0.026 68.880 68.868 -0.023 0.000 0.865 490 T HN 0.577 nan 8.240 nan 0.000 0.435 491 K N 1.165 121.490 120.400 -0.125 0.000 2.063 491 K HA -0.027 4.294 4.320 0.002 0.000 0.208 491 K C 2.635 179.214 176.600 -0.035 0.000 1.048 491 K CA 1.323 57.467 56.287 -0.238 0.000 0.928 491 K CB -0.305 31.738 32.500 -0.761 0.000 0.713 491 K HN 0.284 nan 8.250 nan 0.000 0.442 492 A N 1.162 124.038 122.820 0.095 0.000 1.930 492 A HA -0.128 4.193 4.320 0.002 0.000 0.217 492 A C 2.081 179.747 177.584 0.137 0.000 1.175 492 A CA 1.045 53.204 52.037 0.204 0.000 0.627 492 A CB -0.417 18.715 19.000 0.220 0.000 0.815 492 A HN 0.223 nan 8.150 nan 0.000 0.443 493 L N -0.960 120.323 121.223 0.100 0.000 2.093 493 L HA -0.109 4.233 4.340 0.002 0.000 0.208 493 L C 2.324 179.275 176.870 0.135 0.000 1.085 493 L CA 1.661 56.555 54.840 0.091 0.000 0.755 493 L CB -0.444 41.669 42.059 0.091 0.000 0.904 493 L HN 0.264 nan 8.230 nan 0.000 0.435 494 M N -0.604 119.058 119.600 0.103 0.000 2.080 494 M HA -0.246 4.235 4.480 0.002 0.000 0.260 494 M C 2.122 178.480 176.300 0.096 0.000 1.068 494 M CA 1.776 57.134 55.300 0.097 0.000 1.109 494 M CB -1.702 30.933 32.600 0.059 0.000 1.342 494 M HN 0.421 nan 8.290 nan 0.000 0.405 495 N N -0.935 117.832 118.700 0.110 0.000 2.104 495 N HA -0.232 4.510 4.740 0.002 0.000 0.190 495 N C 1.715 177.282 175.510 0.095 0.000 1.024 495 N CA 1.263 54.378 53.050 0.109 0.000 0.853 495 N CB -0.242 38.335 38.487 0.151 0.000 1.008 495 N HN 0.437 nan 8.380 nan 0.000 0.424 496 H N 1.240 120.327 119.070 0.027 0.000 2.321 496 H HA 0.003 4.561 4.556 0.002 0.000 0.300 496 H C 1.687 177.013 175.328 -0.004 0.000 1.087 496 H CA 1.610 57.659 56.048 0.002 0.000 1.319 496 H CB 0.241 29.986 29.762 -0.028 0.000 1.379 496 H HN 0.039 nan 8.280 nan 0.000 0.501 497 K N -0.125 120.279 120.400 0.007 0.000 2.103 497 K HA -0.046 4.275 4.320 0.002 0.000 0.204 497 K C 2.299 178.846 176.600 -0.088 0.000 1.052 497 K CA 1.298 57.547 56.287 -0.063 0.000 0.945 497 K CB 0.054 32.572 32.500 0.030 0.000 0.722 497 K HN 0.328 nan 8.250 nan 0.000 0.443 498 I N 1.328 121.876 120.570 -0.037 0.000 2.163 498 I HA -0.313 3.858 4.170 0.002 0.000 0.243 498 I C 2.535 178.615 176.117 -0.062 0.000 1.085 498 I CA 1.304 62.585 61.300 -0.032 0.000 1.347 498 I CB -0.382 37.623 38.000 0.008 0.000 1.044 498 I HN 0.144 nan 8.210 nan 0.000 0.408 499 A N 0.571 123.342 122.820 -0.082 0.000 1.902 499 A HA -0.165 4.157 4.320 0.002 0.000 0.217 499 A C 2.532 180.036 177.584 -0.134 0.000 1.181 499 A CA 1.839 53.819 52.037 -0.096 0.000 0.623 499 A CB -0.856 18.088 19.000 -0.093 0.000 0.818 499 A HN 0.444 nan 8.150 nan 0.000 0.443 500 A N 0.009 122.702 122.820 -0.213 0.000 1.902 500 A HA -0.101 4.220 4.320 0.002 0.000 0.217 500 A C 2.121 179.633 177.584 -0.120 0.000 1.181 500 A CA 1.573 53.492 52.037 -0.196 0.000 0.623 500 A CB -0.612 18.236 19.000 -0.253 0.000 0.818 500 A HN 0.502 nan 8.150 nan 0.000 0.443 501 I N -0.582 119.923 120.570 -0.108 0.000 2.226 501 I HA -0.312 3.860 4.170 0.002 0.000 0.245 501 I C 2.751 178.830 176.117 -0.064 0.000 1.100 501 I CA 1.522 62.772 61.300 -0.083 0.000 1.374 501 I CB -0.444 37.507 38.000 -0.083 0.000 1.057 501 I HN 0.446 nan 8.210 nan 0.000 0.413 502 Q N 0.675 120.440 119.800 -0.058 0.000 2.170 502 Q HA -0.207 4.134 4.340 0.002 0.000 0.203 502 Q C 2.150 178.124 176.000 -0.043 0.000 0.976 502 Q CA 1.294 57.071 55.803 -0.043 0.000 0.858 502 Q CB -0.077 28.641 28.738 -0.034 0.000 0.907 502 Q HN 0.463 nan 8.270 nan 0.000 0.433 503 K N 0.470 120.838 120.400 -0.053 0.000 2.097 503 K HA -0.095 4.226 4.320 0.002 0.000 0.205 503 K C 2.035 178.610 176.600 -0.042 0.000 1.050 503 K CA 0.868 57.127 56.287 -0.046 0.000 0.938 503 K CB -0.057 32.410 32.500 -0.054 0.000 0.718 503 K HN 0.177 nan 8.250 nan 0.000 0.442 504 L N 1.049 122.244 121.223 -0.048 0.000 2.046 504 L HA -0.210 4.132 4.340 0.002 0.000 0.208 504 L C 2.230 179.079 176.870 -0.036 0.000 1.077 504 L CA 1.423 56.238 54.840 -0.042 0.000 0.747 504 L CB -0.419 41.610 42.059 -0.048 0.000 0.896 504 L HN 0.243 nan 8.230 nan 0.000 0.432 505 E N -0.185 119.994 120.200 -0.036 0.000 2.077 505 E HA -0.255 4.097 4.350 0.002 0.000 0.193 505 E C 2.289 178.873 176.600 -0.026 0.000 0.989 505 E CA 0.924 57.305 56.400 -0.031 0.000 0.800 505 E CB -0.136 29.546 29.700 -0.030 0.000 0.746 505 E HN 0.320 nan 8.360 nan 0.000 0.452 506 R N 0.941 121.426 120.500 -0.026 0.000 2.120 506 R HA -0.094 4.247 4.340 0.002 0.000 0.234 506 R C 1.846 178.134 176.300 -0.020 0.000 1.123 506 R CA 1.621 57.708 56.100 -0.021 0.000 0.975 506 R CB 0.023 30.310 30.300 -0.021 0.000 0.866 506 R HN 0.136 nan 8.270 nan 0.000 0.446 507 S N -0.045 115.642 115.700 -0.022 0.000 2.597 507 S HA 0.116 4.587 4.470 0.002 0.000 0.224 507 S C -0.020 174.568 174.600 -0.019 0.000 0.955 507 S CA -0.313 57.876 58.200 -0.020 0.000 0.933 507 S CB 0.125 63.313 63.200 -0.020 0.000 0.788 507 S HN 0.358 nan 8.310 nan 0.000 0.488 508 N N 1.892 120.580 118.700 -0.021 0.000 2.735 508 N HA -0.170 4.571 4.740 0.002 0.000 0.248 508 N C -0.394 175.103 175.510 -0.021 0.000 1.083 508 N CA 0.969 54.007 53.050 -0.020 0.000 0.703 508 N CB -1.920 36.557 38.487 -0.017 0.000 1.005 508 N HN 0.635 nan 8.380 nan 0.000 0.550 509 N N -0.256 118.430 118.700 -0.024 0.000 2.416 509 N HA 0.165 4.906 4.740 0.002 0.000 0.267 509 N C -1.129 174.364 175.510 -0.029 0.000 1.294 509 N CA -0.099 52.937 53.050 -0.024 0.000 0.891 509 N CB 0.643 39.115 38.487 -0.024 0.000 1.238 509 N HN 0.042 nan 8.380 nan 0.000 0.508 510 V N 2.425 122.321 119.914 -0.030 0.000 2.406 510 V HA 0.412 4.533 4.120 0.002 0.000 0.272 510 V C -0.174 175.902 176.094 -0.030 0.000 1.043 510 V CA -0.545 61.735 62.300 -0.034 0.000 0.915 510 V CB 0.492 32.294 31.823 -0.035 0.000 0.988 510 V HN 0.583 nan 8.190 nan 0.000 0.466 511 N N 1.989 120.670 118.700 -0.031 0.000 2.934 511 N HA 0.337 5.078 4.740 0.002 0.000 0.253 511 N C 0.084 175.576 175.510 -0.030 0.000 1.466 511 N CA -0.835 52.199 53.050 -0.027 0.000 0.858 511 N CB 0.894 39.368 38.487 -0.022 0.000 1.459 511 N HN 0.112 nan 8.380 nan 0.000 0.532 512 D N -0.269 120.116 120.400 -0.026 0.000 2.182 512 D HA -0.181 4.460 4.640 0.002 0.000 0.201 512 D C 1.120 177.403 176.300 -0.030 0.000 0.986 512 D CA 1.400 55.383 54.000 -0.027 0.000 0.847 512 D CB 0.089 40.878 40.800 -0.019 0.000 0.942 512 D HN 0.800 nan 8.370 nan 0.000 0.467 513 E N -0.073 120.111 120.200 -0.025 0.000 2.046 513 E HA -0.138 4.214 4.350 0.002 0.000 0.190 513 E C 1.951 178.534 176.600 -0.030 0.000 0.982 513 E CA 1.780 58.165 56.400 -0.024 0.000 0.800 513 E CB 0.062 29.751 29.700 -0.019 0.000 0.756 513 E HN 0.317 nan 8.360 nan 0.000 0.449 514 T N -0.597 113.937 114.554 -0.032 0.000 2.821 514 T HA -0.101 4.250 4.350 0.002 0.000 0.267 514 T C 2.022 176.692 174.700 -0.051 0.000 1.046 514 T CA 0.992 63.069 62.100 -0.037 0.000 1.139 514 T CB -0.394 68.453 68.868 -0.035 0.000 0.871 514 T HN 0.119 nan 8.240 nan 0.000 0.454 515 L N 0.576 121.765 121.223 -0.058 0.000 2.017 515 L HA -0.024 4.318 4.340 0.002 0.000 0.208 515 L C 3.065 179.880 176.870 -0.091 0.000 1.073 515 L CA 1.768 56.558 54.840 -0.083 0.000 0.745 515 L CB -0.608 41.401 42.059 -0.083 0.000 0.894 515 L HN 0.274 nan 8.230 nan 0.000 0.432 516 E N 0.151 120.312 120.200 -0.065 0.000 2.130 516 E HA -0.202 4.149 4.350 0.002 0.000 0.196 516 E C 2.202 178.776 176.600 -0.043 0.000 0.998 516 E CA 1.620 57.989 56.400 -0.051 0.000 0.806 516 E CB -0.002 29.679 29.700 -0.031 0.000 0.738 516 E HN 0.277 nan 8.360 nan 0.000 0.459 517 S N -0.897 114.780 115.700 -0.039 0.000 2.382 517 S HA -0.135 4.337 4.470 0.002 0.000 0.228 517 S C 1.968 176.551 174.600 -0.028 0.000 1.027 517 S CA 1.130 59.313 58.200 -0.027 0.000 0.991 517 S CB -0.186 63.000 63.200 -0.024 0.000 0.823 517 S HN 0.148 nan 8.310 nan 0.000 0.469 518 V N 2.216 122.099 119.914 -0.052 0.000 2.307 518 V HA -0.107 4.014 4.120 0.002 0.000 0.245 518 V C 2.164 178.217 176.094 -0.068 0.000 1.045 518 V CA 1.386 63.650 62.300 -0.060 0.000 1.024 518 V CB -0.773 30.990 31.823 -0.101 0.000 0.651 518 V HN 0.428 nan 8.190 nan 0.000 0.449 519 L N 1.045 122.191 121.223 -0.128 0.000 2.083 519 L HA -0.141 4.201 4.340 0.002 0.000 0.209 519 L C 2.530 179.436 176.870 0.061 0.000 1.083 519 L CA 1.945 56.698 54.840 -0.145 0.000 0.752 519 L CB -0.777 41.153 42.059 -0.216 0.000 0.899 519 L HN 0.564 nan 8.230 nan 0.000 0.433 520 S N -2.001 113.717 115.700 0.030 0.000 2.528 520 S HA -0.009 4.462 4.470 0.002 0.000 0.219 520 S C 1.106 175.723 174.600 0.029 0.000 0.985 520 S CA -0.190 58.034 58.200 0.041 0.000 0.914 520 S CB -0.085 63.123 63.200 0.013 0.000 0.776 520 S HN 0.257 nan 8.310 nan 0.000 0.526 521 S N 1.521 117.241 115.700 0.034 0.000 2.549 521 S HA 0.262 4.733 4.470 0.002 0.000 0.283 521 S C 0.517 175.150 174.600 0.054 0.000 1.320 521 S CA -0.457 57.763 58.200 0.033 0.000 1.058 521 S CB 0.287 63.522 63.200 0.059 0.000 0.882 521 S HN 0.295 nan 8.310 nan 0.000 0.498 522 K N 3.032 123.441 120.400 0.015 0.000 2.514 522 K HA 0.218 4.540 4.320 0.002 0.000 0.207 522 K C 0.996 177.730 176.600 0.223 0.000 1.035 522 K CA 0.483 56.822 56.287 0.088 0.000 1.113 522 K CB 0.134 32.591 32.500 -0.072 0.000 0.846 522 K HN 1.003 nan 8.250 nan 0.000 0.491 523 G N 2.258 111.122 108.800 0.107 0.000 2.305 523 G HA2 -0.311 3.650 3.960 0.002 0.000 0.287 523 G HA3 -0.311 3.650 3.960 0.002 0.000 0.287 523 G C 0.540 175.649 174.900 0.348 0.000 1.036 523 G CA 0.578 45.736 45.100 0.096 0.000 0.887 523 G HN 0.461 nan 8.290 nan 0.000 0.505 524 E N -0.879 119.390 120.200 0.115 0.000 2.347 524 E HA -0.013 4.339 4.350 0.002 0.000 0.196 524 E C 1.900 178.589 176.600 0.148 0.000 1.008 524 E CA 0.744 57.168 56.400 0.040 0.000 0.852 524 E CB 0.016 29.533 29.700 -0.304 0.000 0.783 524 E HN 0.475 nan 8.360 nan 0.000 0.505 525 N N -0.264 118.500 118.700 0.107 0.000 2.205 525 N HA 0.121 4.862 4.740 0.002 0.000 0.201 525 N C -0.447 175.106 175.510 0.072 0.000 1.128 525 N CA 0.024 53.120 53.050 0.075 0.000 0.867 525 N CB 0.493 39.005 38.487 0.043 0.000 0.996 525 N HN 0.009 nan 8.380 nan 0.000 0.503 526 L N 0.751 122.034 121.223 0.100 0.000 2.426 526 L HA 0.100 4.441 4.340 0.002 0.000 0.271 526 L C 1.547 178.424 176.870 0.012 0.000 1.169 526 L CA -0.223 54.646 54.840 0.049 0.000 0.836 526 L CB 0.875 42.944 42.059 0.018 0.000 1.112 526 L HN 0.171 nan 8.230 nan 0.000 0.465 527 S N 0.181 115.870 115.700 -0.018 0.000 2.481 527 S HA -0.015 4.457 4.470 0.002 0.000 0.231 527 S C 0.473 174.997 174.600 -0.127 0.000 0.996 527 S CA 0.293 58.458 58.200 -0.059 0.000 0.942 527 S CB 0.060 63.240 63.200 -0.033 0.000 0.768 527 S HN 0.669 nan 8.310 nan 0.000 0.520 528 E N -0.230 119.903 120.200 -0.111 0.000 2.340 528 E HA 0.534 4.885 4.350 0.002 0.000 0.273 528 E C -1.750 174.807 176.600 -0.072 0.000 0.891 528 E CA -0.914 55.395 56.400 -0.151 0.000 0.757 528 E CB 0.954 30.628 29.700 -0.043 0.000 1.231 528 E HN 0.221 nan 8.360 nan 0.000 0.439 529 Y N 1.737 122.068 120.300 0.052 0.000 2.442 529 Y HA 0.204 4.755 4.550 0.002 0.000 0.330 529 Y C 0.299 176.296 175.900 0.163 0.000 1.129 529 Y CA -0.176 57.954 58.100 0.050 0.000 1.365 529 Y CB 0.226 38.587 38.460 -0.166 0.000 1.233 529 Y HN 0.325 nan 8.280 nan 0.000 0.529 530 L N 4.082 125.649 121.223 0.574 0.000 2.380 530 L HA 0.333 4.675 4.340 0.002 0.000 0.273 530 L C 0.378 177.376 176.870 0.212 0.000 1.138 530 L CA -0.193 54.814 54.840 0.279 0.000 0.832 530 L CB 0.485 42.634 42.059 0.151 0.000 1.124 530 L HN 0.716 nan 8.230 nan 0.000 0.454 531 S N 1.011 116.801 115.700 0.151 0.000 2.638 531 S HA 0.366 4.837 4.470 0.002 0.000 0.302 531 S C 0.132 174.834 174.600 0.170 0.000 1.096 531 S CA -0.702 57.579 58.200 0.135 0.000 0.953 531 S CB 1.583 64.837 63.200 0.090 0.000 1.107 531 S HN 0.535 nan 8.310 nan 0.000 0.503 532 Y N 1.511 121.828 120.300 0.029 0.000 2.343 532 Y HA 0.453 5.005 4.550 0.002 0.000 0.294 532 Y C 0.625 176.535 175.900 0.016 0.000 1.122 532 Y CA 0.870 58.983 58.100 0.022 0.000 1.173 532 Y CB 0.082 38.551 38.460 0.015 0.000 1.077 532 Y HN 0.704 nan 8.280 nan 0.000 0.542 533 K N 0.000 120.409 120.400 0.014 0.000 2.780 533 K HA 0.000 4.321 4.320 0.002 0.000 0.191 533 K CA 0.000 56.251 56.287 -0.059 0.000 0.838 533 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 533 K HN 0.000 nan 8.250 nan 0.000 0.543