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 3d8f_1_D DATA FIRST_RESID 366 DATA SEQUENCE GIKCFAVRSL GWVEMTEEEL APGRSSVAVN NCIRQLSXXX XXXXXXXXXG DATA SEQUENCE WGEGKDLLLQ LEDETLKLVE PQSQALLHAQ PIISIRVWGV GXXXXXERDF DATA SEQUENCE AYVARDKLTQ MLKCHVFRCE APAKNIATSL HEICSKIMAE LE 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 366 G HA2 0.000 nan 3.960 nan 0.000 0.244 366 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 366 G C 0.000 174.849 174.900 -0.085 0.000 0.946 366 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 367 I N 0.321 120.832 120.570 -0.098 0.000 2.752 367 I HA 0.298 4.460 4.170 -0.014 0.000 0.287 367 I C 0.395 176.407 176.117 -0.176 0.000 1.188 367 I CA -0.010 61.215 61.300 -0.126 0.000 1.427 367 I CB 0.634 38.560 38.000 -0.122 0.000 1.365 367 I HN 0.359 nan 8.210 nan 0.000 0.585 368 K N 3.808 124.067 120.400 -0.235 0.000 2.281 368 K HA 0.553 4.864 4.320 -0.014 0.000 0.242 368 K C -1.149 175.154 176.600 -0.494 0.000 0.971 368 K CA -0.364 55.662 56.287 -0.435 0.000 0.834 368 K CB 1.939 34.096 32.500 -0.572 0.000 1.181 368 K HN 0.685 nan 8.250 nan 0.000 0.435 369 C N 3.518 122.437 119.300 -0.635 0.000 2.547 369 C HA 0.593 5.044 4.460 -0.014 0.000 0.327 369 C C -1.568 173.135 174.990 -0.478 0.000 1.076 369 C CA -0.829 57.928 59.018 -0.435 0.000 1.390 369 C CB -1.208 26.384 27.740 -0.247 0.000 1.918 369 C HN 0.688 nan 8.230 nan 0.000 0.438 370 F N 4.498 124.367 119.950 -0.135 0.000 2.420 370 F HA 0.606 5.125 4.527 -0.012 0.000 0.342 370 F C 0.911 176.659 175.800 -0.087 0.000 1.113 370 F CA -0.414 57.518 58.000 -0.113 0.000 1.059 370 F CB 1.218 40.126 39.000 -0.154 0.000 1.128 370 F HN 0.740 nan 8.300 nan 0.000 0.475 371 A N 3.278 126.169 122.820 0.119 0.000 2.454 371 A HA 0.577 4.889 4.320 -0.014 0.000 0.260 371 A C -0.370 177.281 177.584 0.112 0.000 1.106 371 A CA -0.301 51.789 52.037 0.089 0.000 0.780 371 A CB -0.064 18.975 19.000 0.066 0.000 1.044 371 A HN 0.953 nan 8.150 nan 0.000 0.498 372 V N 0.932 120.915 119.914 0.116 0.000 2.971 372 V HA 0.753 4.865 4.120 -0.014 0.000 0.309 372 V C -0.473 175.748 176.094 0.213 0.000 1.130 372 V CA -1.116 61.282 62.300 0.164 0.000 0.964 372 V CB 1.761 33.677 31.823 0.155 0.000 1.029 372 V HN 0.996 nan 8.190 nan 0.000 0.427 373 R N 2.412 123.052 120.500 0.233 0.000 2.346 373 R HA 0.591 4.922 4.340 -0.014 0.000 0.311 373 R C -0.090 176.392 176.300 0.303 0.000 0.983 373 R CA -0.200 56.036 56.100 0.226 0.000 0.880 373 R CB 1.689 32.078 30.300 0.149 0.000 1.100 373 R HN 0.971 nan 8.270 nan 0.000 0.453 374 S N 3.929 119.817 115.700 0.314 0.000 2.488 374 S HA 0.141 4.602 4.470 -0.014 0.000 0.278 374 S C 1.212 175.862 174.600 0.083 0.000 1.259 374 S CA -0.412 57.942 58.200 0.257 0.000 1.061 374 S CB 0.458 63.843 63.200 0.308 0.000 0.910 374 S HN 0.650 nan 8.310 nan 0.000 0.491 375 L N 4.777 125.989 121.223 -0.017 0.000 2.477 375 L HA 0.337 4.668 4.340 -0.014 0.000 0.220 375 L C 1.349 178.170 176.870 -0.081 0.000 1.106 375 L CA 0.450 55.269 54.840 -0.034 0.000 0.851 375 L CB -0.585 41.455 42.059 -0.033 0.000 0.994 375 L HN 0.942 nan 8.230 nan 0.000 0.462 376 G N -0.465 108.276 108.800 -0.098 0.000 2.396 376 G HA2 -0.140 3.811 3.960 -0.014 0.000 0.254 376 G HA3 -0.140 3.811 3.960 -0.014 0.000 0.254 376 G C -1.781 173.105 174.900 -0.023 0.000 1.248 376 G CA -0.267 44.781 45.100 -0.086 0.000 1.033 376 G HN 0.155 nan 8.290 nan 0.000 0.502 377 W N -0.892 120.299 121.300 -0.181 0.000 3.029 377 W HA 0.771 5.422 4.660 -0.014 0.000 0.339 377 W C -1.014 175.370 176.519 -0.225 0.000 1.198 377 W CA -1.078 56.110 57.345 -0.261 0.000 1.148 377 W CB 1.058 30.268 29.460 -0.418 0.000 1.451 377 W HN 0.832 nan 8.180 nan 0.000 0.564 378 V N 1.245 121.212 119.914 0.089 0.000 2.769 378 V HA 0.260 4.371 4.120 -0.014 0.000 0.312 378 V C 0.069 176.318 176.094 0.259 0.000 1.061 378 V CA -0.957 61.352 62.300 0.014 0.000 0.931 378 V CB 1.713 33.505 31.823 -0.053 0.000 1.010 378 V HN 0.635 nan 8.190 nan 0.000 0.433 379 E N 2.286 122.610 120.200 0.206 0.000 2.390 379 E HA 0.459 4.800 4.350 -0.014 0.000 0.261 379 E C -0.894 175.750 176.600 0.073 0.000 1.076 379 E CA -0.047 56.480 56.400 0.212 0.000 0.905 379 E CB 0.803 30.606 29.700 0.172 0.000 0.984 379 E HN 0.510 nan 8.360 nan 0.000 0.427 380 M N 1.128 120.754 119.600 0.043 0.000 2.575 380 M HA 0.235 4.707 4.480 -0.014 0.000 0.284 380 M C -0.658 175.647 176.300 0.009 0.000 1.253 380 M CA -0.754 54.553 55.300 0.012 0.000 0.861 380 M CB 2.428 35.025 32.600 -0.005 0.000 1.733 380 M HN 0.572 nan 8.290 nan 0.000 0.462 381 T N -2.664 111.892 114.554 0.003 0.000 2.945 381 T HA 0.364 4.705 4.350 -0.014 0.000 0.286 381 T C 0.489 175.189 174.700 0.001 0.000 1.025 381 T CA -0.616 61.486 62.100 0.003 0.000 1.039 381 T CB 1.743 70.612 68.868 0.001 0.000 1.068 381 T HN 0.770 nan 8.240 nan 0.000 0.497 382 E N 0.225 120.426 120.200 0.002 0.000 2.409 382 E HA -0.116 4.225 4.350 -0.014 0.000 0.198 382 E C 1.611 178.209 176.600 -0.003 0.000 1.024 382 E CA 1.113 57.513 56.400 0.001 0.000 0.861 382 E CB -0.102 29.599 29.700 0.003 0.000 0.788 382 E HN 0.636 nan 8.360 nan 0.000 0.521 383 E N 0.526 120.724 120.200 -0.003 0.000 2.033 383 E HA -0.136 4.206 4.350 -0.014 0.000 0.189 383 E C 1.740 178.335 176.600 -0.008 0.000 0.979 383 E CA 1.008 57.405 56.400 -0.005 0.000 0.802 383 E CB -0.351 29.346 29.700 -0.005 0.000 0.763 383 E HN 0.429 nan 8.360 nan 0.000 0.449 384 E N 0.603 120.798 120.200 -0.009 0.000 2.463 384 E HA -0.057 4.284 4.350 -0.014 0.000 0.201 384 E C 1.660 178.251 176.600 -0.015 0.000 1.045 384 E CA 0.154 56.547 56.400 -0.012 0.000 0.872 384 E CB -0.030 29.662 29.700 -0.012 0.000 0.797 384 E HN 0.131 nan 8.360 nan 0.000 0.538 385 L N 0.159 121.374 121.223 -0.013 0.000 2.567 385 L HA 0.185 4.517 4.340 -0.014 0.000 0.225 385 L C 0.832 177.689 176.870 -0.021 0.000 1.119 385 L CA -0.539 54.291 54.840 -0.017 0.000 0.871 385 L CB 0.063 42.116 42.059 -0.010 0.000 1.036 385 L HN 0.030 nan 8.230 nan 0.000 0.459 386 A N 0.948 123.757 122.820 -0.018 0.000 2.425 386 A HA 0.362 4.673 4.320 -0.014 0.000 0.249 386 A C -2.265 175.305 177.584 -0.024 0.000 1.084 386 A CA -1.049 50.976 52.037 -0.019 0.000 0.781 386 A CB -0.338 18.653 19.000 -0.014 0.000 1.019 386 A HN -0.063 nan 8.150 nan 0.000 0.490 387 P HA 0.322 nan 4.420 nan 0.000 0.267 387 P C 1.041 178.327 177.300 -0.024 0.000 1.209 387 P CA 1.542 64.623 63.100 -0.031 0.000 0.763 387 P CB 0.867 32.548 31.700 -0.031 0.000 0.816 388 G N 3.706 112.490 108.800 -0.026 0.000 2.493 388 G HA2 -0.278 3.673 3.960 -0.014 0.000 0.206 388 G HA3 -0.278 3.673 3.960 -0.014 0.000 0.206 388 G C 1.262 176.150 174.900 -0.019 0.000 1.109 388 G CA 0.127 45.215 45.100 -0.020 0.000 0.689 388 G HN 0.549 nan 8.290 nan 0.000 0.516 389 R N 1.017 121.505 120.500 -0.019 0.000 2.246 389 R HA 0.398 4.730 4.340 -0.014 0.000 0.199 389 R C 2.586 178.873 176.300 -0.023 0.000 0.984 389 R CA 1.533 57.622 56.100 -0.018 0.000 1.015 389 R CB -0.247 30.044 30.300 -0.015 0.000 0.930 389 R HN 0.418 nan 8.270 nan 0.000 0.475 390 S N -0.451 115.232 115.700 -0.029 0.000 2.363 390 S HA -0.195 4.266 4.470 -0.014 0.000 0.218 390 S C 1.880 176.457 174.600 -0.038 0.000 1.035 390 S CA 2.009 60.187 58.200 -0.036 0.000 1.043 390 S CB -0.503 62.667 63.200 -0.050 0.000 0.986 390 S HN 0.437 nan 8.310 nan 0.000 0.423 391 S N -0.023 115.652 115.700 -0.042 0.000 2.392 391 S HA -0.120 4.342 4.470 -0.014 0.000 0.232 391 S C 1.807 176.393 174.600 -0.024 0.000 1.041 391 S CA 1.659 59.838 58.200 -0.036 0.000 1.026 391 S CB -0.638 62.543 63.200 -0.032 0.000 0.845 391 S HN 0.390 nan 8.310 nan 0.000 0.465 392 V N 1.812 121.714 119.914 -0.021 0.000 2.237 392 V HA -0.117 3.995 4.120 -0.014 0.000 0.245 392 V C 2.859 178.942 176.094 -0.019 0.000 1.046 392 V CA 1.850 64.140 62.300 -0.017 0.000 1.007 392 V CB -1.420 30.393 31.823 -0.015 0.000 0.638 392 V HN 0.615 nan 8.190 nan 0.000 0.445 393 A N -0.370 122.438 122.820 -0.021 0.000 2.121 393 A HA -0.070 4.241 4.320 -0.014 0.000 0.218 393 A C 2.280 179.849 177.584 -0.026 0.000 1.154 393 A CA 1.559 53.583 52.037 -0.022 0.000 0.679 393 A CB -0.510 18.478 19.000 -0.020 0.000 0.795 393 A HN 0.374 nan 8.150 nan 0.000 0.458 394 V N 0.510 120.407 119.914 -0.027 0.000 2.323 394 V HA -0.194 3.917 4.120 -0.014 0.000 0.244 394 V C 2.377 178.455 176.094 -0.027 0.000 1.041 394 V CA 1.936 64.217 62.300 -0.031 0.000 1.025 394 V CB -0.845 30.958 31.823 -0.033 0.000 0.656 394 V HN 0.600 nan 8.190 nan 0.000 0.451 395 N N 0.509 119.198 118.700 -0.019 0.000 2.244 395 N HA -0.125 4.606 4.740 -0.014 0.000 0.183 395 N C 1.713 177.213 175.510 -0.018 0.000 1.016 395 N CA 1.310 54.352 53.050 -0.013 0.000 0.866 395 N CB -0.381 38.102 38.487 -0.005 0.000 0.980 395 N HN 0.586 nan 8.380 nan 0.000 0.430 396 N N -0.596 118.092 118.700 -0.021 0.000 2.104 396 N HA -0.104 4.627 4.740 -0.014 0.000 0.190 396 N C 1.724 177.215 175.510 -0.032 0.000 1.024 396 N CA 1.357 54.393 53.050 -0.024 0.000 0.853 396 N CB 0.076 38.549 38.487 -0.024 0.000 1.008 396 N HN 0.226 nan 8.380 nan 0.000 0.424 397 C N -0.164 119.114 119.300 -0.036 0.000 2.450 397 C HA 0.054 4.506 4.460 -0.014 0.000 0.279 397 C C 2.392 177.353 174.990 -0.048 0.000 1.335 397 C CA 0.060 59.050 59.018 -0.047 0.000 1.749 397 C CB -0.931 26.779 27.740 -0.050 0.000 1.963 397 C HN 0.425 nan 8.230 nan 0.000 0.501 398 I N 0.578 121.126 120.570 -0.037 0.000 2.110 398 I HA -0.151 4.011 4.170 -0.014 0.000 0.236 398 I C 2.686 178.790 176.117 -0.022 0.000 1.068 398 I CA 1.453 62.737 61.300 -0.026 0.000 1.333 398 I CB -0.453 37.541 38.000 -0.010 0.000 1.054 398 I HN 0.120 nan 8.210 nan 0.000 0.402 399 R N 0.342 120.832 120.500 -0.017 0.000 2.249 399 R HA -0.201 4.130 4.340 -0.014 0.000 0.230 399 R C 2.085 178.369 176.300 -0.026 0.000 1.121 399 R CA 0.881 56.972 56.100 -0.015 0.000 0.997 399 R CB -0.236 30.057 30.300 -0.011 0.000 0.867 399 R HN 0.420 nan 8.270 nan 0.000 0.465 400 Q N -0.094 119.684 119.800 -0.036 0.000 2.515 400 Q HA -0.040 4.292 4.340 -0.014 0.000 0.212 400 Q C 0.698 176.664 176.000 -0.058 0.000 0.970 400 Q CA 0.743 56.517 55.803 -0.049 0.000 0.941 400 Q CB 0.376 29.078 28.738 -0.059 0.000 0.998 400 Q HN 0.379 nan 8.270 nan 0.000 0.518 401 L N -2.074 119.120 121.223 -0.049 0.000 3.284 401 L HA 0.233 4.565 4.340 -0.014 0.000 0.294 401 L C 0.804 177.658 176.870 -0.028 0.000 1.183 401 L CA -0.352 54.458 54.840 -0.051 0.000 1.056 401 L CB 0.703 42.722 42.059 -0.067 0.000 1.513 401 L HN -0.120 nan 8.230 nan 0.000 0.601 416 W N 3.032 124.379 121.300 0.079 0.000 3.194 416 W HA 0.603 5.256 4.660 -0.012 0.000 0.408 416 W C 0.350 176.944 176.519 0.126 0.000 1.072 416 W CA -0.346 57.068 57.345 0.114 0.000 1.953 416 W CB -0.777 28.760 29.460 0.127 0.000 1.091 416 W HN 0.569 nan 8.180 nan 0.000 0.699 417 G N 1.784 110.531 108.800 -0.089 0.000 2.508 417 G HA2 0.164 4.116 3.960 -0.014 0.000 0.278 417 G HA3 0.164 4.116 3.960 -0.014 0.000 0.278 417 G C -0.117 174.787 174.900 0.007 0.000 1.389 417 G CA -0.783 44.248 45.100 -0.115 0.000 1.050 417 G HN 0.212 nan 8.290 nan 0.000 0.522 418 E N -0.697 119.485 120.200 -0.030 0.000 2.508 418 E HA 0.210 4.552 4.350 -0.014 0.000 0.266 418 E C 1.338 177.948 176.600 0.017 0.000 1.010 418 E CA 0.950 57.340 56.400 -0.016 0.000 0.955 418 E CB 0.134 29.798 29.700 -0.060 0.000 0.946 418 E HN 0.989 nan 8.360 nan 0.000 0.454 419 G N 2.044 110.865 108.800 0.035 0.000 2.377 419 G HA2 -0.300 3.651 3.960 -0.014 0.000 0.250 419 G HA3 -0.300 3.651 3.960 -0.014 0.000 0.250 419 G C 0.073 175.017 174.900 0.073 0.000 1.039 419 G CA 0.378 45.505 45.100 0.045 0.000 0.625 419 G HN 0.380 nan 8.290 nan 0.000 0.526 420 K N 2.076 122.534 120.400 0.097 0.000 2.350 420 K HA 0.345 4.656 4.320 -0.014 0.000 0.279 420 K C -0.336 176.356 176.600 0.153 0.000 1.027 420 K CA -0.166 56.195 56.287 0.124 0.000 0.969 420 K CB 0.728 33.318 32.500 0.151 0.000 0.954 420 K HN 0.307 nan 8.250 nan 0.000 0.474 421 D N 3.162 123.638 120.400 0.127 0.000 2.264 421 D HA 0.393 5.024 4.640 -0.014 0.000 0.250 421 D C 0.291 176.670 176.300 0.132 0.000 1.113 421 D CA -0.185 53.891 54.000 0.126 0.000 0.871 421 D CB 1.031 41.885 40.800 0.091 0.000 1.167 421 D HN 0.231 nan 8.370 nan 0.000 0.447 422 L N 0.867 122.174 121.223 0.141 0.000 2.403 422 L HA 0.496 4.827 4.340 -0.014 0.000 0.253 422 L C -0.701 176.213 176.870 0.074 0.000 1.045 422 L CA -1.018 53.895 54.840 0.122 0.000 0.845 422 L CB 1.752 43.918 42.059 0.178 0.000 1.447 422 L HN 0.045 nan 8.230 nan 0.000 0.411 423 L N 2.121 123.365 121.223 0.035 0.000 2.307 423 L HA 0.547 4.879 4.340 -0.014 0.000 0.284 423 L C -0.781 176.063 176.870 -0.043 0.000 1.023 423 L CA -0.380 54.458 54.840 -0.003 0.000 0.810 423 L CB 1.971 44.016 42.059 -0.023 0.000 1.231 423 L HN 0.384 nan 8.230 nan 0.000 0.423 424 L N 4.162 125.349 121.223 -0.060 0.000 2.295 424 L HA 0.415 4.746 4.340 -0.014 0.000 0.281 424 L C -0.620 176.197 176.870 -0.088 0.000 1.018 424 L CA -0.168 54.590 54.840 -0.137 0.000 0.841 424 L CB 0.915 42.832 42.059 -0.237 0.000 1.218 424 L HN 0.662 nan 8.230 nan 0.000 0.424 425 Q N 5.043 124.764 119.800 -0.133 0.000 2.257 425 Q HA 0.579 4.910 4.340 -0.014 0.000 0.262 425 Q C -1.262 174.647 176.000 -0.152 0.000 0.997 425 Q CA -0.853 54.866 55.803 -0.141 0.000 0.873 425 Q CB 2.866 31.520 28.738 -0.140 0.000 1.312 425 Q HN 0.632 nan 8.270 nan 0.000 0.450 426 L N 2.404 123.541 121.223 -0.144 0.000 2.353 426 L HA 0.435 4.766 4.340 -0.014 0.000 0.270 426 L C -0.733 176.059 176.870 -0.131 0.000 1.003 426 L CA -0.427 54.327 54.840 -0.143 0.000 0.862 426 L CB 0.855 42.842 42.059 -0.120 0.000 1.221 426 L HN 0.713 nan 8.230 nan 0.000 0.430 427 E N 1.828 121.952 120.200 -0.127 0.000 2.343 427 E HA 0.337 4.678 4.350 -0.014 0.000 0.278 427 E C -1.276 175.264 176.600 -0.100 0.000 0.910 427 E CA -0.922 55.414 56.400 -0.107 0.000 0.757 427 E CB 1.908 31.548 29.700 -0.101 0.000 1.218 427 E HN 0.374 nan 8.360 nan 0.000 0.435 428 D N 2.584 122.935 120.400 -0.083 0.000 2.705 428 D HA -0.180 4.452 4.640 -0.014 0.000 0.240 428 D C -0.620 175.632 176.300 -0.081 0.000 1.137 428 D CA 1.576 55.532 54.000 -0.073 0.000 0.677 428 D CB -1.003 39.754 40.800 -0.071 0.000 1.049 428 D HN 0.828 nan 8.370 nan 0.000 0.427 429 E N -2.233 117.917 120.200 -0.082 0.000 2.604 429 E HA -0.240 4.102 4.350 -0.014 0.000 0.255 429 E C -0.371 176.166 176.600 -0.104 0.000 1.164 429 E CA 1.643 57.994 56.400 -0.082 0.000 0.737 429 E CB -1.547 28.118 29.700 -0.058 0.000 1.317 429 E HN 0.515 nan 8.360 nan 0.000 0.417 430 T N 0.040 114.516 114.554 -0.131 0.000 2.848 430 T HA 0.563 4.904 4.350 -0.014 0.000 0.285 430 T C -0.143 174.433 174.700 -0.207 0.000 0.995 430 T CA -0.793 61.207 62.100 -0.167 0.000 0.970 430 T CB 1.546 70.317 68.868 -0.163 0.000 0.976 430 T HN 0.233 nan 8.240 nan 0.000 0.441 431 L N 3.709 124.774 121.223 -0.264 0.000 2.281 431 L HA 0.520 4.851 4.340 -0.014 0.000 0.285 431 L C -0.339 176.338 176.870 -0.322 0.000 1.074 431 L CA -0.342 54.308 54.840 -0.316 0.000 0.817 431 L CB 0.260 42.061 42.059 -0.430 0.000 1.168 431 L HN 0.493 nan 8.230 nan 0.000 0.434 432 K N 5.463 125.700 120.400 -0.272 0.000 2.208 432 K HA 0.582 4.893 4.320 -0.014 0.000 0.247 432 K C -1.373 175.092 176.600 -0.226 0.000 0.953 432 K CA -0.803 55.332 56.287 -0.253 0.000 0.837 432 K CB 2.322 34.708 32.500 -0.189 0.000 1.131 432 K HN 0.494 nan 8.250 nan 0.000 0.431 433 L N 2.225 123.326 121.223 -0.203 0.000 2.345 433 L HA 0.343 4.675 4.340 -0.014 0.000 0.274 433 L C -1.074 175.758 176.870 -0.064 0.000 0.999 433 L CA -0.748 54.015 54.840 -0.128 0.000 0.849 433 L CB 1.750 43.725 42.059 -0.139 0.000 1.220 433 L HN 0.255 nan 8.230 nan 0.000 0.422 434 V N 2.229 122.120 119.914 -0.038 0.000 2.513 434 V HA 0.323 4.434 4.120 -0.014 0.000 0.299 434 V C 0.115 176.220 176.094 0.018 0.000 1.035 434 V CA -0.801 61.487 62.300 -0.020 0.000 0.889 434 V CB 1.967 33.764 31.823 -0.043 0.000 0.988 434 V HN 0.631 nan 8.190 nan 0.000 0.440 435 E N 5.668 125.888 120.200 0.034 0.000 2.316 435 E HA 0.190 4.531 4.350 -0.014 0.000 0.275 435 E C -1.689 174.932 176.600 0.035 0.000 1.029 435 E CA -1.646 54.786 56.400 0.053 0.000 0.871 435 E CB 1.648 31.385 29.700 0.062 0.000 1.022 435 E HN 0.405 nan 8.360 nan 0.000 0.418 436 P HA -0.225 nan 4.420 nan 0.000 0.214 436 P C 0.801 178.112 177.300 0.018 0.000 1.163 436 P CA 1.486 64.601 63.100 0.026 0.000 0.883 436 P CB 0.228 31.950 31.700 0.036 0.000 0.788 437 Q N -0.162 119.652 119.800 0.023 0.000 2.123 437 Q HA -0.046 4.285 4.340 -0.014 0.000 0.199 437 Q C 2.016 178.024 176.000 0.012 0.000 0.966 437 Q CA 2.104 57.917 55.803 0.017 0.000 0.845 437 Q CB -1.610 27.140 28.738 0.021 0.000 0.907 437 Q HN 0.345 nan 8.270 nan 0.000 0.439 438 S N -1.512 114.198 115.700 0.015 0.000 2.539 438 S HA 0.088 4.550 4.470 -0.014 0.000 0.226 438 S C 0.505 175.109 174.600 0.007 0.000 1.054 438 S CA 0.146 58.354 58.200 0.012 0.000 0.910 438 S CB 0.228 63.439 63.200 0.019 0.000 0.818 438 S HN 0.269 nan 8.310 nan 0.000 0.490 439 Q N -0.236 119.568 119.800 0.007 0.000 2.464 439 Q HA -0.123 4.208 4.340 -0.014 0.000 0.246 439 Q C 0.262 176.261 176.000 -0.002 0.000 0.763 439 Q CA 0.798 56.600 55.803 -0.003 0.000 1.233 439 Q CB -2.630 26.101 28.738 -0.012 0.000 1.361 439 Q HN 0.847 nan 8.270 nan 0.000 0.699 440 A N 1.066 123.892 122.820 0.010 0.000 2.462 440 A HA 0.358 4.669 4.320 -0.014 0.000 0.243 440 A C 0.522 178.111 177.584 0.009 0.000 1.076 440 A CA -0.182 51.863 52.037 0.013 0.000 0.773 440 A CB 0.225 19.241 19.000 0.028 0.000 1.010 440 A HN 0.276 nan 8.150 nan 0.000 0.493 441 L N 3.922 125.144 121.223 -0.003 0.000 2.536 441 L HA 0.056 4.388 4.340 -0.014 0.000 0.282 441 L C 0.910 177.784 176.870 0.006 0.000 1.147 441 L CA 0.193 55.021 54.840 -0.020 0.000 0.936 441 L CB -0.286 41.750 42.059 -0.039 0.000 1.279 441 L HN 0.730 nan 8.230 nan 0.000 0.461 442 L N 3.586 124.820 121.223 0.018 0.000 2.291 442 L HA 0.027 4.358 4.340 -0.014 0.000 0.214 442 L C 0.004 176.898 176.870 0.039 0.000 1.120 442 L CA 0.925 55.812 54.840 0.078 0.000 0.799 442 L CB -0.949 41.182 42.059 0.121 0.000 0.925 442 L HN 0.867 nan 8.230 nan 0.000 0.446 443 H N -2.040 116.886 119.070 -0.240 0.000 2.988 443 H HA 0.452 5.000 4.556 -0.013 0.000 0.284 443 H C -1.566 173.567 175.328 -0.326 0.000 1.284 443 H CA -0.554 55.253 56.048 -0.401 0.000 1.431 443 H CB 0.779 29.924 29.762 -1.029 0.000 1.954 443 H HN -0.107 nan 8.280 nan 0.000 0.509 444 A N 3.644 125.854 122.820 -1.016 0.000 2.745 444 A HA 0.455 4.766 4.320 -0.014 0.000 0.301 444 A C -1.123 176.055 177.584 -0.677 0.000 1.188 444 A CA -0.586 51.052 52.037 -0.664 0.000 0.746 444 A CB 0.984 19.780 19.000 -0.339 0.000 1.207 444 A HN 0.490 nan 8.150 nan 0.000 0.432 445 Q N 3.447 122.887 119.800 -0.600 0.000 2.322 445 Q HA 0.447 4.779 4.340 -0.014 0.000 0.256 445 Q C -2.552 173.310 176.000 -0.230 0.000 0.960 445 Q CA -2.195 53.403 55.803 -0.341 0.000 0.934 445 Q CB 1.090 29.681 28.738 -0.245 0.000 1.200 445 Q HN 0.440 nan 8.270 nan 0.000 0.435 446 P HA 0.000 nan 4.420 nan 0.000 0.271 446 P C 0.419 177.679 177.300 -0.066 0.000 1.233 446 P CA 0.294 63.333 63.100 -0.101 0.000 0.764 446 P CB 0.640 32.303 31.700 -0.062 0.000 0.825 447 I N 3.588 124.109 120.570 -0.082 0.000 2.145 447 I HA -0.310 3.851 4.170 -0.014 0.000 0.244 447 I C 2.178 178.318 176.117 0.038 0.000 1.075 447 I CA 1.519 62.791 61.300 -0.046 0.000 1.332 447 I CB -0.499 37.453 38.000 -0.082 0.000 1.033 447 I HN 0.269 nan 8.210 nan 0.000 0.410 448 I N 0.411 120.995 120.570 0.024 0.000 2.576 448 I HA -0.307 3.854 4.170 -0.014 0.000 0.263 448 I C 1.732 177.885 176.117 0.060 0.000 1.183 448 I CA 1.611 62.937 61.300 0.043 0.000 1.432 448 I CB -0.266 37.745 38.000 0.018 0.000 1.100 448 I HN 0.112 nan 8.210 nan 0.000 0.452 449 S N -0.697 115.044 115.700 0.068 0.000 2.730 449 S HA 0.389 4.851 4.470 -0.014 0.000 0.244 449 S C 0.552 175.234 174.600 0.137 0.000 1.022 449 S CA -0.451 57.799 58.200 0.084 0.000 1.014 449 S CB 0.172 63.411 63.200 0.065 0.000 0.963 449 S HN 0.130 nan 8.310 nan 0.000 0.540 450 I N 2.728 123.406 120.570 0.179 0.000 2.452 450 I HA 0.192 4.353 4.170 -0.014 0.000 0.287 450 I C 1.463 177.725 176.117 0.241 0.000 1.079 450 I CA -0.508 60.965 61.300 0.288 0.000 1.387 450 I CB 0.669 38.897 38.000 0.380 0.000 1.404 450 I HN 0.027 nan 8.210 nan 0.000 0.522 451 R N 5.073 125.691 120.500 0.197 0.000 2.073 451 R HA 0.074 4.405 4.340 -0.014 0.000 0.229 451 R C 0.277 176.595 176.300 0.029 0.000 1.120 451 R CA 0.997 57.152 56.100 0.092 0.000 0.967 451 R CB -0.303 30.039 30.300 0.070 0.000 0.862 451 R HN 0.634 nan 8.270 nan 0.000 0.436 452 V N -3.789 116.169 119.914 0.074 0.000 3.253 452 V HA 0.573 4.684 4.120 -0.014 0.000 0.300 452 V C -1.381 174.813 176.094 0.167 0.000 1.398 452 V CA -1.535 60.716 62.300 -0.081 0.000 1.067 452 V CB 1.839 33.573 31.823 -0.147 0.000 1.102 452 V HN 0.372 nan 8.190 nan 0.000 0.455 453 W N -0.590 120.766 121.300 0.093 0.000 3.505 453 W HA 1.058 5.711 4.660 -0.012 0.000 0.338 453 W C 0.004 176.516 176.519 -0.012 0.000 1.159 453 W CA -0.641 56.722 57.345 0.030 0.000 0.981 453 W CB 0.732 30.289 29.460 0.162 0.000 1.575 453 W HN 1.510 nan 8.180 nan 0.000 0.608 454 G N -0.704 108.241 108.800 0.241 0.000 2.313 454 G HA2 0.501 4.452 3.960 -0.014 0.000 0.296 454 G HA3 0.501 4.452 3.960 -0.014 0.000 0.296 454 G C -1.209 173.756 174.900 0.109 0.000 1.356 454 G CA -0.108 45.089 45.100 0.161 0.000 0.833 454 G HN 1.594 nan 8.290 nan 0.000 0.552 455 V N -2.252 117.736 119.914 0.123 0.000 6.652 455 V HA 1.059 5.170 4.120 -0.014 0.000 0.274 455 V C 1.033 177.175 176.094 0.080 0.000 1.662 455 V CA 0.369 62.747 62.300 0.130 0.000 0.592 455 V CB 0.728 32.645 31.823 0.157 0.000 1.533 455 V HN 1.974 nan 8.190 nan 0.000 0.374 463 R N 1.904 122.446 120.500 0.071 0.000 3.220 463 R HA 0.458 4.789 4.340 -0.014 0.000 0.324 463 R C -1.293 175.077 176.300 0.117 0.000 1.283 463 R CA -0.287 55.863 56.100 0.084 0.000 1.387 463 R CB -0.117 30.225 30.300 0.069 0.000 1.413 463 R HN -0.207 nan 8.270 nan 0.000 0.610 464 D N 1.440 121.921 120.400 0.136 0.000 2.375 464 D HA 0.242 4.873 4.640 -0.014 0.000 0.247 464 D C -1.617 174.828 176.300 0.242 0.000 1.061 464 D CA -0.318 53.785 54.000 0.171 0.000 0.834 464 D CB 1.475 42.340 40.800 0.109 0.000 1.247 464 D HN 0.250 nan 8.370 nan 0.000 0.489 465 F N 1.970 122.032 119.950 0.186 0.000 2.444 465 F HA 0.705 5.224 4.527 -0.013 0.000 0.342 465 F C -0.949 175.069 175.800 0.364 0.000 1.121 465 F CA -0.813 57.326 58.000 0.231 0.000 0.997 465 F CB 1.060 40.157 39.000 0.163 0.000 1.130 465 F HN 0.410 nan 8.300 nan 0.000 0.454 466 A N 5.706 128.067 122.820 -0.765 0.000 2.374 466 A HA 0.773 5.084 4.320 -0.014 0.000 0.317 466 A C -2.043 175.245 177.584 -0.494 0.000 1.094 466 A CA -0.534 51.242 52.037 -0.435 0.000 0.765 466 A CB 0.987 19.879 19.000 -0.179 0.000 1.268 466 A HN 0.993 nan 8.150 nan 0.000 0.438 467 Y N -0.742 119.520 120.300 -0.063 0.000 2.544 467 Y HA 0.698 5.241 4.550 -0.013 0.000 0.342 467 Y C -1.573 174.471 175.900 0.240 0.000 1.062 467 Y CA -1.413 56.789 58.100 0.170 0.000 1.023 467 Y CB 1.075 39.776 38.460 0.402 0.000 1.308 467 Y HN 0.422 nan 8.280 nan 0.000 0.457 468 V N 3.535 123.623 119.914 0.291 0.000 2.384 468 V HA 0.932 5.044 4.120 -0.014 0.000 0.287 468 V C -0.284 175.982 176.094 0.287 0.000 1.020 468 V CA -0.023 62.360 62.300 0.139 0.000 0.850 468 V CB 0.737 32.606 31.823 0.078 0.000 0.987 468 V HN 1.161 nan 8.190 nan 0.000 0.436 469 A N 4.914 127.880 122.820 0.242 0.000 2.572 469 A HA 0.791 5.102 4.320 -0.014 0.000 0.295 469 A C -0.613 177.066 177.584 0.158 0.000 1.072 469 A CA -0.893 51.309 52.037 0.275 0.000 0.691 469 A CB 1.598 20.875 19.000 0.462 0.000 1.291 469 A HN 0.751 nan 8.150 nan 0.000 0.404 470 R N 1.493 122.067 120.500 0.123 0.000 2.267 470 R HA 0.179 4.510 4.340 -0.014 0.000 0.319 470 R C -0.790 175.559 176.300 0.081 0.000 1.067 470 R CA -0.424 55.716 56.100 0.066 0.000 0.936 470 R CB 0.436 30.767 30.300 0.052 0.000 1.006 470 R HN 0.792 nan 8.270 nan 0.000 0.452 471 D N 3.631 124.050 120.400 0.032 0.000 2.531 471 D HA -0.083 4.549 4.640 -0.014 0.000 0.239 471 D C 0.655 176.987 176.300 0.053 0.000 1.144 471 D CA 0.429 54.454 54.000 0.041 0.000 0.869 471 D CB 1.225 41.988 40.800 -0.060 0.000 1.160 471 D HN 0.469 nan 8.370 nan 0.000 0.484 472 K N 3.309 123.760 120.400 0.086 0.000 2.097 472 K HA -0.046 4.265 4.320 -0.014 0.000 0.205 472 K C 1.697 178.327 176.600 0.051 0.000 1.050 472 K CA 1.131 57.460 56.287 0.070 0.000 0.938 472 K CB -0.093 32.458 32.500 0.084 0.000 0.718 472 K HN 0.507 nan 8.250 nan 0.000 0.442 473 L N -0.689 120.565 121.223 0.052 0.000 1.995 473 L HA -0.071 4.260 4.340 -0.014 0.000 0.206 473 L C 2.240 179.123 176.870 0.021 0.000 1.098 473 L CA 1.633 56.495 54.840 0.038 0.000 0.762 473 L CB -1.020 41.065 42.059 0.042 0.000 0.900 473 L HN 0.268 nan 8.230 nan 0.000 0.441 474 T N -2.515 112.042 114.554 0.006 0.000 3.308 474 T HA -0.080 4.262 4.350 -0.014 0.000 0.255 474 T C 0.887 175.584 174.700 -0.005 0.000 1.162 474 T CA -0.054 62.044 62.100 -0.002 0.000 1.031 474 T CB -0.236 68.625 68.868 -0.012 0.000 0.973 474 T HN 0.339 nan 8.240 nan 0.000 0.544 475 Q N 0.035 119.835 119.800 0.001 0.000 2.436 475 Q HA -0.212 4.120 4.340 -0.014 0.000 0.264 475 Q C -0.006 175.992 176.000 -0.003 0.000 1.093 475 Q CA 1.366 57.172 55.803 0.006 0.000 0.994 475 Q CB -2.078 26.667 28.738 0.011 0.000 1.434 475 Q HN 0.966 nan 8.270 nan 0.000 0.520 476 M N -2.367 117.217 119.600 -0.026 0.000 2.393 476 M HA 0.577 5.048 4.480 -0.014 0.000 0.316 476 M C -0.398 175.867 176.300 -0.057 0.000 1.087 476 M CA -0.915 54.366 55.300 -0.032 0.000 0.937 476 M CB 1.524 34.106 32.600 -0.031 0.000 1.668 476 M HN -0.024 nan 8.290 nan 0.000 0.438 477 L N 3.591 124.796 121.223 -0.029 0.000 2.513 477 L HA 0.271 4.602 4.340 -0.014 0.000 0.272 477 L C -0.246 176.578 176.870 -0.077 0.000 1.187 477 L CA 0.442 55.264 54.840 -0.031 0.000 0.895 477 L CB -0.146 41.910 42.059 -0.005 0.000 1.147 477 L HN 0.766 nan 8.230 nan 0.000 0.483 478 K N 2.627 122.939 120.400 -0.146 0.000 2.426 478 K HA 0.489 4.801 4.320 -0.014 0.000 0.251 478 K C -1.306 175.112 176.600 -0.303 0.000 0.941 478 K CA -0.645 55.471 56.287 -0.286 0.000 0.808 478 K CB 2.476 34.542 32.500 -0.723 0.000 1.265 478 K HN 0.540 nan 8.250 nan 0.000 0.432 479 C N 4.027 123.168 119.300 -0.265 0.000 2.301 479 C HA 0.396 4.847 4.460 -0.014 0.000 0.313 479 C C -0.405 174.410 174.990 -0.291 0.000 1.121 479 C CA -0.562 58.312 59.018 -0.240 0.000 1.507 479 C CB -1.114 26.563 27.740 -0.105 0.000 1.975 479 C HN 0.739 nan 8.230 nan 0.000 0.425 480 H N 3.359 122.277 119.070 -0.253 0.000 2.582 480 H HA 0.512 5.060 4.556 -0.013 0.000 0.345 480 H C -0.219 174.876 175.328 -0.387 0.000 1.104 480 H CA -0.047 55.833 56.048 -0.281 0.000 1.390 480 H CB 1.417 31.007 29.762 -0.286 0.000 1.461 480 H HN 0.482 nan 8.280 nan 0.000 0.551 481 V N 3.801 123.484 119.914 -0.385 0.000 2.735 481 V HA 0.348 4.459 4.120 -0.014 0.000 0.310 481 V C -0.723 175.084 176.094 -0.479 0.000 1.061 481 V CA -0.767 61.366 62.300 -0.278 0.000 0.913 481 V CB 1.526 33.281 31.823 -0.114 0.000 1.005 481 V HN 0.504 nan 8.190 nan 0.000 0.428 482 F N 2.019 122.110 119.950 0.236 0.000 2.576 482 F HA 0.741 5.261 4.527 -0.013 0.000 0.313 482 F C -0.023 175.887 175.800 0.184 0.000 1.078 482 F CA -0.923 57.220 58.000 0.238 0.000 0.921 482 F CB 2.039 41.225 39.000 0.310 0.000 1.232 482 F HN 0.404 nan 8.300 nan 0.000 0.459 483 R N 2.025 122.712 120.500 0.312 0.000 2.215 483 R HA 0.587 4.918 4.340 -0.014 0.000 0.337 483 R C -1.526 174.890 176.300 0.194 0.000 1.010 483 R CA -0.150 56.075 56.100 0.208 0.000 0.871 483 R CB -0.047 30.335 30.300 0.137 0.000 1.134 483 R HN 0.783 nan 8.270 nan 0.000 0.477 484 C N 3.294 122.697 119.300 0.172 0.000 2.534 484 C HA 0.244 4.695 4.460 -0.014 0.000 0.385 484 C C 1.371 176.418 174.990 0.096 0.000 1.264 484 C CA -0.733 58.357 59.018 0.120 0.000 2.342 484 C CB 1.231 29.010 27.740 0.064 0.000 2.564 484 C HN 0.787 nan 8.230 nan 0.000 0.603 485 E N 0.428 120.683 120.200 0.093 0.000 2.427 485 E HA 0.050 4.391 4.350 -0.014 0.000 0.196 485 E C 0.780 177.426 176.600 0.077 0.000 1.028 485 E CA 0.438 56.886 56.400 0.081 0.000 0.864 485 E CB 0.063 29.811 29.700 0.080 0.000 0.813 485 E HN 0.766 nan 8.360 nan 0.000 0.514 486 A N 1.857 124.723 122.820 0.077 0.000 2.350 486 A HA 0.531 4.843 4.320 -0.014 0.000 0.318 486 A C -2.535 175.067 177.584 0.030 0.000 1.132 486 A CA -1.759 50.320 52.037 0.069 0.000 0.811 486 A CB 0.784 19.860 19.000 0.128 0.000 1.313 486 A HN -0.194 nan 8.150 nan 0.000 0.454 487 P HA 0.153 nan 4.420 nan 0.000 0.259 487 P C 0.949 178.238 177.300 -0.018 0.000 1.211 487 P CA 0.856 63.968 63.100 0.021 0.000 0.810 487 P CB 0.542 32.258 31.700 0.028 0.000 0.815 488 A N 5.323 128.153 122.820 0.018 0.000 2.054 488 A HA -0.309 4.002 4.320 -0.014 0.000 0.225 488 A C 2.127 179.745 177.584 0.057 0.000 1.209 488 A CA 2.152 54.227 52.037 0.064 0.000 0.678 488 A CB -1.108 18.012 19.000 0.202 0.000 0.823 488 A HN 0.550 nan 8.150 nan 0.000 0.484 489 K N -0.686 119.748 120.400 0.056 0.000 2.209 489 K HA -0.202 4.109 4.320 -0.014 0.000 0.204 489 K C 1.268 177.876 176.600 0.013 0.000 1.048 489 K CA 1.569 57.896 56.287 0.066 0.000 0.940 489 K CB -0.265 32.269 32.500 0.056 0.000 0.729 489 K HN 0.555 nan 8.250 nan 0.000 0.451 490 N N 0.980 119.648 118.700 -0.053 0.000 2.270 490 N HA -0.069 4.662 4.740 -0.014 0.000 0.181 490 N C 1.852 177.230 175.510 -0.221 0.000 1.016 490 N CA 0.904 53.909 53.050 -0.075 0.000 0.870 490 N CB -0.066 38.414 38.487 -0.012 0.000 0.979 490 N HN 0.289 nan 8.380 nan 0.000 0.431 491 I N 0.959 121.243 120.570 -0.477 0.000 2.193 491 I HA -0.152 4.009 4.170 -0.014 0.000 0.240 491 I C 2.371 178.201 176.117 -0.479 0.000 1.084 491 I CA 0.762 61.605 61.300 -0.761 0.000 1.365 491 I CB -0.508 36.715 38.000 -1.294 0.000 1.064 491 I HN 0.016 nan 8.210 nan 0.000 0.410 492 A N 0.896 123.603 122.820 -0.189 0.000 1.892 492 A HA -0.269 4.043 4.320 -0.014 0.000 0.218 492 A C 2.395 180.013 177.584 0.056 0.000 1.188 492 A CA 2.823 54.837 52.037 -0.038 0.000 0.631 492 A CB -1.312 17.983 19.000 0.492 0.000 0.822 492 A HN 0.399 nan 8.150 nan 0.000 0.447 493 T N 0.243 114.830 114.554 0.055 0.000 2.665 493 T HA -0.171 4.170 4.350 -0.014 0.000 0.268 493 T C 2.271 177.003 174.700 0.053 0.000 1.035 493 T CA 1.946 64.082 62.100 0.060 0.000 1.151 493 T CB -0.425 68.456 68.868 0.022 0.000 0.862 493 T HN 0.567 nan 8.240 nan 0.000 0.438 494 S N 1.460 117.141 115.700 -0.032 0.000 2.348 494 S HA -0.006 4.456 4.470 -0.014 0.000 0.221 494 S C 2.064 176.605 174.600 -0.099 0.000 1.033 494 S CA 0.991 59.168 58.200 -0.038 0.000 1.010 494 S CB -0.590 62.603 63.200 -0.011 0.000 0.891 494 S HN 0.365 nan 8.310 nan 0.000 0.442 495 L N 0.778 121.830 121.223 -0.284 0.000 2.187 495 L HA -0.181 4.150 4.340 -0.014 0.000 0.213 495 L C 2.569 179.338 176.870 -0.169 0.000 1.100 495 L CA 1.193 55.764 54.840 -0.448 0.000 0.765 495 L CB -0.630 40.701 42.059 -1.213 0.000 0.904 495 L HN 0.443 nan 8.230 nan 0.000 0.437 496 H N 0.134 119.197 119.070 -0.012 0.000 2.333 496 H HA -0.104 4.444 4.556 -0.015 0.000 0.302 496 H C 2.137 177.519 175.328 0.090 0.000 1.075 496 H CA 1.488 57.642 56.048 0.177 0.000 1.348 496 H CB 0.310 30.196 29.762 0.208 0.000 1.393 496 H HN 0.428 nan 8.280 nan 0.000 0.509 497 E N 0.677 120.978 120.200 0.167 0.000 2.038 497 E HA -0.165 4.177 4.350 -0.014 0.000 0.195 497 E C 2.460 179.090 176.600 0.050 0.000 1.000 497 E CA 0.930 57.385 56.400 0.093 0.000 0.803 497 E CB -0.320 29.410 29.700 0.051 0.000 0.750 497 E HN 0.446 nan 8.360 nan 0.000 0.448 498 I N 1.389 121.966 120.570 0.010 0.000 2.068 498 I HA -0.373 3.788 4.170 -0.014 0.000 0.238 498 I C 2.843 178.961 176.117 0.000 0.000 1.046 498 I CA 1.387 62.677 61.300 -0.018 0.000 1.306 498 I CB -0.595 37.366 38.000 -0.065 0.000 1.023 498 I HN 0.177 nan 8.210 nan 0.000 0.399 499 C N 0.489 119.797 119.300 0.014 0.000 2.401 499 C HA -0.189 4.262 4.460 -0.014 0.000 0.276 499 C C 3.356 178.365 174.990 0.031 0.000 1.233 499 C CA 1.458 60.497 59.018 0.036 0.000 1.753 499 C CB -1.374 26.413 27.740 0.079 0.000 2.029 499 C HN 0.718 nan 8.230 nan 0.000 0.478 500 S N 0.648 116.375 115.700 0.044 0.000 2.383 500 S HA -0.215 4.246 4.470 -0.014 0.000 0.227 500 S C 1.902 176.523 174.600 0.036 0.000 1.026 500 S CA 1.676 59.907 58.200 0.052 0.000 0.981 500 S CB -0.493 62.760 63.200 0.089 0.000 0.818 500 S HN 0.714 nan 8.310 nan 0.000 0.472 501 K N 0.742 121.160 120.400 0.030 0.000 2.057 501 K HA 0.069 4.381 4.320 -0.014 0.000 0.206 501 K C 2.113 178.718 176.600 0.009 0.000 1.050 501 K CA 1.405 57.702 56.287 0.017 0.000 0.935 501 K CB -0.327 32.178 32.500 0.009 0.000 0.715 501 K HN 0.484 nan 8.250 nan 0.000 0.439 502 I N 0.833 121.407 120.570 0.007 0.000 2.226 502 I HA -0.305 3.856 4.170 -0.014 0.000 0.245 502 I C 2.527 178.649 176.117 0.008 0.000 1.100 502 I CA 0.989 62.291 61.300 0.004 0.000 1.374 502 I CB -0.154 37.848 38.000 0.003 0.000 1.057 502 I HN 0.225 nan 8.210 nan 0.000 0.413 503 M N 0.929 120.538 119.600 0.014 0.000 2.255 503 M HA -0.214 4.257 4.480 -0.014 0.000 0.259 503 M C 1.813 178.121 176.300 0.013 0.000 1.071 503 M CA 1.891 57.200 55.300 0.015 0.000 1.074 503 M CB -0.331 32.281 32.600 0.021 0.000 1.384 503 M HN 0.235 nan 8.290 nan 0.000 0.415 504 A N -0.044 122.784 122.820 0.012 0.000 2.268 504 A HA 0.062 4.373 4.320 -0.014 0.000 0.221 504 A C 0.616 178.203 177.584 0.006 0.000 1.287 504 A CA 0.380 52.423 52.037 0.010 0.000 0.902 504 A CB -1.182 17.824 19.000 0.010 0.000 0.877 504 A HN 0.655 nan 8.150 nan 0.000 0.487 505 E N -0.182 120.020 120.200 0.004 0.000 2.320 505 E HA 0.267 4.608 4.350 -0.014 0.000 0.234 505 E C 0.227 176.829 176.600 0.003 0.000 1.290 505 E CA -0.168 56.233 56.400 0.002 0.000 1.545 505 E CB -0.724 28.976 29.700 0.001 0.000 1.379 505 E HN 0.519 nan 8.360 nan 0.000 0.437 506 L N 0.412 121.638 121.223 0.005 0.000 2.749 506 L HA 0.048 4.380 4.340 -0.014 0.000 0.245 506 L C 0.533 177.405 176.870 0.003 0.000 1.156 506 L CA 0.261 55.103 54.840 0.005 0.000 0.890 506 L CB -0.604 41.458 42.059 0.006 0.000 1.036 506 L HN 0.207 nan 8.230 nan 0.000 0.441 507 E N 0.000 120.201 120.200 0.002 0.000 2.725 507 E HA 0.000 4.341 4.350 -0.014 0.000 0.291 507 E CA 0.000 56.401 56.400 0.001 0.000 0.976 507 E CB 0.000 29.700 29.700 0.000 0.000 0.812 507 E HN 0.000 nan 8.360 nan 0.000 0.440