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 3d8e_1_D DATA FIRST_RESID 366 DATA SEQUENCE GIKCFAVRSL GWVEMTEEEL APGRSSVAVN NCIRQLXXXX XXXXXXXXXX DATA SEQUENCE XXXGKDLLLQ LEDETLKLVE PQSQALLHAQ PIISIRVWGV GRDXXRERDF DATA SEQUENCE AYVARDXLTQ 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 3.960 3.960 0.001 0.000 0.244 366 G C 0.000 174.861 174.900 -0.066 0.000 0.946 366 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 367 I N 0.799 121.323 120.570 -0.076 0.000 2.892 367 I HA 0.266 4.436 4.170 0.001 0.000 0.287 367 I C 0.367 176.396 176.117 -0.146 0.000 1.205 367 I CA 0.488 61.729 61.300 -0.098 0.000 1.409 367 I CB 0.543 38.488 38.000 -0.092 0.000 1.367 367 I HN 0.199 nan 8.210 nan 0.000 0.597 368 K N 4.219 124.501 120.400 -0.197 0.000 2.498 368 K HA 0.541 4.861 4.320 0.001 0.000 0.254 368 K C -1.782 174.561 176.600 -0.428 0.000 0.933 368 K CA -0.648 55.410 56.287 -0.382 0.000 0.806 368 K CB 2.380 34.627 32.500 -0.422 0.000 1.301 368 K HN 0.661 nan 8.250 nan 0.000 0.432 369 C N 3.789 122.751 119.300 -0.564 0.000 2.381 369 C HA 0.666 5.127 4.460 0.001 0.000 0.328 369 C C -1.464 173.265 174.990 -0.436 0.000 1.190 369 C CA -0.660 58.142 59.018 -0.359 0.000 1.369 369 C CB -0.813 26.804 27.740 -0.206 0.000 2.029 369 C HN 0.742 nan 8.230 nan 0.000 0.448 370 F N 4.481 124.365 119.950 -0.111 0.000 2.458 370 F HA 0.642 5.169 4.527 0.001 0.000 0.336 370 F C 0.798 176.557 175.800 -0.069 0.000 1.114 370 F CA -0.380 57.559 58.000 -0.101 0.000 0.987 370 F CB 1.607 40.517 39.000 -0.151 0.000 1.130 370 F HN 0.809 nan 8.300 nan 0.000 0.458 371 A N 3.252 126.156 122.820 0.140 0.000 2.354 371 A HA 0.664 4.984 4.320 0.001 0.000 0.281 371 A C -0.531 177.124 177.584 0.118 0.000 1.174 371 A CA -0.350 51.746 52.037 0.098 0.000 0.828 371 A CB 0.053 19.093 19.000 0.066 0.000 1.099 371 A HN 0.920 nan 8.150 nan 0.000 0.516 372 V N 0.549 120.535 119.914 0.121 0.000 3.087 372 V HA 0.798 4.918 4.120 0.001 0.000 0.306 372 V C -0.596 175.623 176.094 0.208 0.000 1.187 372 V CA -1.119 61.281 62.300 0.167 0.000 0.999 372 V CB 1.769 33.688 31.823 0.159 0.000 1.049 372 V HN 0.999 nan 8.190 nan 0.000 0.431 373 R N 1.831 122.472 120.500 0.235 0.000 2.445 373 R HA 0.651 4.992 4.340 0.001 0.000 0.308 373 R C -0.248 176.195 176.300 0.238 0.000 0.961 373 R CA -0.167 56.051 56.100 0.198 0.000 0.862 373 R CB 1.821 32.194 30.300 0.122 0.000 1.144 373 R HN 1.045 nan 8.270 nan 0.000 0.447 374 S N 4.771 120.593 115.700 0.204 0.000 2.448 374 S HA 0.167 4.638 4.470 0.001 0.000 0.279 374 S C 0.970 175.542 174.600 -0.045 0.000 1.195 374 S CA -0.589 57.650 58.200 0.065 0.000 1.051 374 S CB 0.319 63.586 63.200 0.111 0.000 0.948 374 S HN 0.668 nan 8.310 nan 0.000 0.493 375 L N 5.213 126.346 121.223 -0.150 0.000 2.627 375 L HA 0.290 4.631 4.340 0.001 0.000 0.232 375 L C 1.518 178.309 176.870 -0.131 0.000 1.150 375 L CA 0.128 54.901 54.840 -0.111 0.000 0.917 375 L CB -1.477 40.522 42.059 -0.100 0.000 1.104 375 L HN 0.993 nan 8.230 nan 0.000 0.445 376 G N 0.563 109.292 108.800 -0.117 0.000 2.698 376 G HA2 -0.255 3.705 3.960 0.001 0.000 0.233 376 G HA3 -0.255 3.705 3.960 0.001 0.000 0.233 376 G C -0.851 174.029 174.900 -0.034 0.000 1.352 376 G CA -0.017 45.053 45.100 -0.051 0.000 0.879 376 G HN 0.339 nan 8.290 nan 0.000 0.567 377 W N -1.538 119.667 121.300 -0.158 0.000 2.950 377 W HA 0.736 5.396 4.660 0.001 0.000 0.340 377 W C -0.801 175.595 176.519 -0.206 0.000 1.139 377 W CA -0.876 56.316 57.345 -0.255 0.000 1.188 377 W CB 1.263 30.476 29.460 -0.412 0.000 1.426 377 W HN 1.122 nan 8.180 nan 0.000 0.531 378 V N 2.209 122.135 119.914 0.021 0.000 2.495 378 V HA 0.303 4.423 4.120 0.001 0.000 0.298 378 V C -0.004 176.211 176.094 0.202 0.000 1.031 378 V CA -0.516 61.773 62.300 -0.018 0.000 0.871 378 V CB 1.539 33.307 31.823 -0.091 0.000 0.988 378 V HN 0.723 nan 8.190 nan 0.000 0.432 379 E N 6.273 126.625 120.200 0.252 0.000 2.398 379 E HA 0.267 4.617 4.350 0.001 0.000 0.263 379 E C -0.742 175.904 176.600 0.077 0.000 1.046 379 E CA -0.258 56.282 56.400 0.234 0.000 0.908 379 E CB 0.730 30.584 29.700 0.258 0.000 0.963 379 E HN 0.702 nan 8.360 nan 0.000 0.431 380 M N 1.589 121.213 119.600 0.041 0.000 2.755 380 M HA 0.351 4.832 4.480 0.001 0.000 0.298 380 M C -0.387 175.918 176.300 0.009 0.000 1.251 380 M CA -0.800 54.507 55.300 0.012 0.000 0.817 380 M CB 1.775 34.374 32.600 -0.003 0.000 1.760 380 M HN 0.616 nan 8.290 nan 0.000 0.473 381 T N -2.742 111.814 114.554 0.003 0.000 2.900 381 T HA 0.344 4.694 4.350 0.001 0.000 0.295 381 T C 0.497 175.197 174.700 0.000 0.000 1.044 381 T CA -0.673 61.429 62.100 0.003 0.000 0.995 381 T CB 2.435 71.305 68.868 0.002 0.000 1.072 381 T HN 0.687 nan 8.240 nan 0.000 0.473 382 E N 1.142 121.343 120.200 0.001 0.000 2.169 382 E HA -0.253 4.097 4.350 0.001 0.000 0.202 382 E C 1.578 178.176 176.600 -0.002 0.000 1.016 382 E CA 1.968 58.368 56.400 0.001 0.000 0.817 382 E CB -0.294 29.407 29.700 0.001 0.000 0.736 382 E HN 0.785 nan 8.360 nan 0.000 0.462 383 E N 0.604 120.802 120.200 -0.003 0.000 2.026 383 E HA -0.221 4.129 4.350 0.001 0.000 0.206 383 E C 1.949 178.545 176.600 -0.007 0.000 1.028 383 E CA 1.929 58.327 56.400 -0.005 0.000 0.845 383 E CB -0.286 29.412 29.700 -0.004 0.000 0.772 383 E HN 0.427 nan 8.360 nan 0.000 0.462 384 E N -0.167 120.029 120.200 -0.007 0.000 2.339 384 E HA -0.192 4.158 4.350 0.001 0.000 0.201 384 E C 1.490 178.083 176.600 -0.012 0.000 1.015 384 E CA 0.545 56.940 56.400 -0.010 0.000 0.841 384 E CB -0.174 29.521 29.700 -0.009 0.000 0.754 384 E HN 0.314 nan 8.360 nan 0.000 0.508 385 L N 0.505 121.722 121.223 -0.010 0.000 2.612 385 L HA 0.148 4.488 4.340 0.001 0.000 0.230 385 L C 0.904 177.764 176.870 -0.017 0.000 1.140 385 L CA -0.575 54.258 54.840 -0.012 0.000 0.896 385 L CB -0.259 41.797 42.059 -0.005 0.000 1.065 385 L HN -0.016 nan 8.230 nan 0.000 0.447 386 A N 0.640 123.451 122.820 -0.016 0.000 2.371 386 A HA 0.443 4.763 4.320 0.001 0.000 0.257 386 A C -2.158 175.413 177.584 -0.022 0.000 1.089 386 A CA -1.178 50.849 52.037 -0.017 0.000 0.794 386 A CB -0.191 18.801 19.000 -0.013 0.000 1.029 386 A HN -0.041 nan 8.150 nan 0.000 0.488 387 P HA 0.185 nan 4.420 nan 0.000 0.266 387 P C 1.265 178.551 177.300 -0.023 0.000 1.186 387 P CA 1.846 64.929 63.100 -0.028 0.000 0.767 387 P CB 0.511 32.196 31.700 -0.025 0.000 0.820 388 G N 2.531 111.316 108.800 -0.024 0.000 2.779 388 G HA2 -0.418 3.542 3.960 0.001 0.000 0.230 388 G HA3 -0.418 3.542 3.960 0.001 0.000 0.230 388 G C 1.466 176.355 174.900 -0.019 0.000 1.243 388 G CA 0.713 45.802 45.100 -0.019 0.000 0.769 388 G HN 0.598 nan 8.290 nan 0.000 0.516 389 R N 1.428 121.917 120.500 -0.018 0.000 2.193 389 R HA 0.146 4.487 4.340 0.001 0.000 0.213 389 R C 2.971 179.259 176.300 -0.019 0.000 1.055 389 R CA 1.979 58.069 56.100 -0.017 0.000 0.995 389 R CB -0.202 30.090 30.300 -0.014 0.000 0.893 389 R HN 0.652 nan 8.270 nan 0.000 0.459 390 S N -1.114 114.571 115.700 -0.025 0.000 2.387 390 S HA -0.060 4.410 4.470 0.001 0.000 0.226 390 S C 2.028 176.611 174.600 -0.028 0.000 1.026 390 S CA 1.077 59.260 58.200 -0.028 0.000 0.972 390 S CB -0.238 62.940 63.200 -0.038 0.000 0.814 390 S HN 0.184 nan 8.310 nan 0.000 0.477 391 S N 1.260 116.942 115.700 -0.030 0.000 2.372 391 S HA -0.119 4.351 4.470 0.001 0.000 0.227 391 S C 1.867 176.459 174.600 -0.014 0.000 1.044 391 S CA 1.753 59.939 58.200 -0.023 0.000 1.050 391 S CB -0.612 62.576 63.200 -0.020 0.000 0.901 391 S HN 0.501 nan 8.310 nan 0.000 0.447 392 V N 1.334 121.239 119.914 -0.014 0.000 2.407 392 V HA -0.030 4.091 4.120 0.001 0.000 0.245 392 V C 2.571 178.656 176.094 -0.014 0.000 1.041 392 V CA 1.427 63.720 62.300 -0.012 0.000 1.040 392 V CB -1.208 30.608 31.823 -0.011 0.000 0.671 392 V HN 0.533 nan 8.190 nan 0.000 0.455 393 A N 0.033 122.843 122.820 -0.017 0.000 1.902 393 A HA -0.140 4.181 4.320 0.001 0.000 0.217 393 A C 2.407 179.978 177.584 -0.021 0.000 1.181 393 A CA 2.047 54.073 52.037 -0.018 0.000 0.623 393 A CB -0.636 18.354 19.000 -0.018 0.000 0.818 393 A HN 0.318 nan 8.150 nan 0.000 0.443 394 V N 0.725 120.627 119.914 -0.021 0.000 2.307 394 V HA -0.223 3.898 4.120 0.001 0.000 0.245 394 V C 2.442 178.523 176.094 -0.020 0.000 1.045 394 V CA 2.016 64.302 62.300 -0.023 0.000 1.024 394 V CB -0.858 30.954 31.823 -0.018 0.000 0.651 394 V HN 0.602 nan 8.190 nan 0.000 0.449 395 N N 0.536 119.229 118.700 -0.012 0.000 2.149 395 N HA -0.176 4.565 4.740 0.001 0.000 0.188 395 N C 1.674 177.175 175.510 -0.014 0.000 1.019 395 N CA 1.726 54.772 53.050 -0.007 0.000 0.857 395 N CB -0.377 38.109 38.487 -0.001 0.000 0.997 395 N HN 0.617 nan 8.380 nan 0.000 0.426 396 N N -0.242 118.447 118.700 -0.019 0.000 2.120 396 N HA -0.106 4.634 4.740 0.001 0.000 0.188 396 N C 1.868 177.358 175.510 -0.033 0.000 1.024 396 N CA 0.984 54.020 53.050 -0.023 0.000 0.852 396 N CB -0.027 38.447 38.487 -0.023 0.000 1.003 396 N HN 0.264 nan 8.380 nan 0.000 0.424 397 C N 0.882 120.160 119.300 -0.037 0.000 2.429 397 C HA -0.028 4.432 4.460 0.001 0.000 0.277 397 C C 2.653 177.611 174.990 -0.054 0.000 1.262 397 C CA 0.193 59.180 59.018 -0.051 0.000 1.733 397 C CB -0.943 26.764 27.740 -0.056 0.000 2.010 397 C HN 0.412 nan 8.230 nan 0.000 0.483 398 I N 0.593 121.138 120.570 -0.040 0.000 2.127 398 I HA -0.238 3.932 4.170 0.001 0.000 0.241 398 I C 2.765 178.865 176.117 -0.029 0.000 1.075 398 I CA 1.637 62.918 61.300 -0.031 0.000 1.334 398 I CB -0.541 37.453 38.000 -0.009 0.000 1.040 398 I HN 0.343 nan 8.210 nan 0.000 0.405 399 R N 0.182 120.668 120.500 -0.023 0.000 2.148 399 R HA -0.198 4.142 4.340 0.001 0.000 0.227 399 R C 2.204 178.484 176.300 -0.033 0.000 1.103 399 R CA 1.016 57.103 56.100 -0.022 0.000 0.983 399 R CB -0.361 29.929 30.300 -0.016 0.000 0.874 399 R HN 0.518 nan 8.270 nan 0.000 0.451 400 Q N 0.406 120.180 119.800 -0.044 0.000 2.167 400 Q HA -0.011 4.330 4.340 0.001 0.000 0.202 400 Q C 0.421 176.380 176.000 -0.069 0.000 0.970 400 Q CA 0.852 56.620 55.803 -0.057 0.000 0.855 400 Q CB 0.312 29.010 28.738 -0.067 0.000 0.911 400 Q HN 0.217 nan 8.270 nan 0.000 0.438 420 K N 1.755 122.193 120.400 0.064 0.000 2.382 420 K HA 0.248 4.568 4.320 0.001 0.000 0.275 420 K C -1.045 175.613 176.600 0.096 0.000 1.009 420 K CA -0.072 56.261 56.287 0.076 0.000 0.970 420 K CB 0.746 33.298 32.500 0.087 0.000 0.934 420 K HN 0.302 nan 8.250 nan 0.000 0.479 421 D N 2.879 123.328 120.400 0.082 0.000 2.312 421 D HA 0.307 4.948 4.640 0.001 0.000 0.252 421 D C 0.013 176.368 176.300 0.092 0.000 1.150 421 D CA 0.044 54.096 54.000 0.087 0.000 0.870 421 D CB 0.636 41.474 40.800 0.064 0.000 1.153 421 D HN 0.237 nan 8.370 nan 0.000 0.457 422 L N 1.109 122.397 121.223 0.108 0.000 2.469 422 L HA 0.449 4.790 4.340 0.001 0.000 0.256 422 L C -0.593 176.324 176.870 0.077 0.000 1.006 422 L CA -1.006 53.894 54.840 0.100 0.000 0.832 422 L CB 1.682 43.826 42.059 0.142 0.000 1.421 422 L HN 0.033 nan 8.230 nan 0.000 0.410 423 L N 2.446 123.699 121.223 0.051 0.000 2.292 423 L HA 0.486 4.826 4.340 0.001 0.000 0.284 423 L C -0.530 176.349 176.870 0.014 0.000 1.065 423 L CA -0.296 54.561 54.840 0.029 0.000 0.806 423 L CB 1.541 43.603 42.059 0.005 0.000 1.175 423 L HN 0.415 nan 8.230 nan 0.000 0.431 424 L N 4.477 125.705 121.223 0.009 0.000 2.297 424 L HA 0.341 4.681 4.340 0.001 0.000 0.277 424 L C -0.324 176.551 176.870 0.009 0.000 1.040 424 L CA -0.192 54.620 54.840 -0.047 0.000 0.867 424 L CB 0.606 42.568 42.059 -0.162 0.000 1.244 424 L HN 0.654 nan 8.230 nan 0.000 0.433 425 Q N 4.910 124.688 119.800 -0.036 0.000 2.227 425 Q HA 0.509 4.849 4.340 0.001 0.000 0.245 425 Q C -1.142 174.818 176.000 -0.066 0.000 0.926 425 Q CA -0.663 55.110 55.803 -0.051 0.000 0.895 425 Q CB 2.501 31.199 28.738 -0.067 0.000 1.230 425 Q HN 0.623 nan 8.270 nan 0.000 0.450 426 L N 2.058 123.243 121.223 -0.063 0.000 2.318 426 L HA 0.487 4.828 4.340 0.001 0.000 0.277 426 L C -0.584 176.237 176.870 -0.082 0.000 1.008 426 L CA -0.260 54.531 54.840 -0.083 0.000 0.846 426 L CB 1.166 43.184 42.059 -0.068 0.000 1.220 426 L HN 0.671 nan 8.230 nan 0.000 0.423 427 E N 3.648 123.799 120.200 -0.083 0.000 2.291 427 E HA 0.193 4.544 4.350 0.001 0.000 0.276 427 E C -1.290 175.271 176.600 -0.066 0.000 0.896 427 E CA -0.531 55.827 56.400 -0.070 0.000 0.774 427 E CB 1.386 31.046 29.700 -0.067 0.000 1.227 427 E HN 0.533 nan 8.360 nan 0.000 0.413 428 D N 4.263 124.629 120.400 -0.056 0.000 2.718 428 D HA -0.162 4.478 4.640 0.001 0.000 0.242 428 D C -0.470 175.798 176.300 -0.053 0.000 1.123 428 D CA 1.541 55.511 54.000 -0.049 0.000 0.690 428 D CB -0.899 39.874 40.800 -0.046 0.000 1.059 428 D HN 0.791 nan 8.370 nan 0.000 0.429 429 E N -2.110 118.056 120.200 -0.057 0.000 2.805 429 E HA -0.241 4.109 4.350 0.001 0.000 0.266 429 E C 0.245 176.801 176.600 -0.073 0.000 1.092 429 E CA 1.694 58.059 56.400 -0.057 0.000 0.781 429 E CB -1.436 28.240 29.700 -0.040 0.000 1.379 429 E HN 0.607 nan 8.360 nan 0.000 0.433 430 T N -1.269 113.231 114.554 -0.089 0.000 2.909 430 T HA 0.590 4.940 4.350 0.001 0.000 0.299 430 T C -0.976 173.639 174.700 -0.142 0.000 1.073 430 T CA -0.980 61.053 62.100 -0.113 0.000 0.999 430 T CB 1.296 70.104 68.868 -0.100 0.000 1.098 430 T HN 0.237 nan 8.240 nan 0.000 0.477 431 L N 4.684 125.794 121.223 -0.188 0.000 2.272 431 L HA 0.570 4.910 4.340 0.001 0.000 0.284 431 L C -0.199 176.554 176.870 -0.196 0.000 1.045 431 L CA -0.599 54.110 54.840 -0.218 0.000 0.842 431 L CB 0.229 42.092 42.059 -0.326 0.000 1.224 431 L HN 0.663 nan 8.230 nan 0.000 0.430 432 K N 5.896 126.212 120.400 -0.140 0.000 2.110 432 K HA 0.512 4.832 4.320 0.001 0.000 0.263 432 K C -1.047 175.518 176.600 -0.057 0.000 0.975 432 K CA -0.684 55.542 56.287 -0.103 0.000 0.895 432 K CB 1.988 34.444 32.500 -0.073 0.000 1.060 432 K HN 0.570 nan 8.250 nan 0.000 0.448 433 L N 2.887 124.114 121.223 0.007 0.000 2.301 433 L HA 0.328 4.669 4.340 0.001 0.000 0.278 433 L C -0.686 176.221 176.870 0.063 0.000 1.022 433 L CA -0.967 53.909 54.840 0.060 0.000 0.854 433 L CB 1.325 43.482 42.059 0.162 0.000 1.226 433 L HN 0.270 nan 8.230 nan 0.000 0.429 434 V N 2.035 121.970 119.914 0.035 0.000 2.532 434 V HA 0.238 4.358 4.120 0.001 0.000 0.295 434 V C 0.129 176.247 176.094 0.039 0.000 1.041 434 V CA -0.689 61.628 62.300 0.029 0.000 0.926 434 V CB 2.098 33.924 31.823 0.005 0.000 0.992 434 V HN 0.768 nan 8.190 nan 0.000 0.457 435 E N 6.584 126.807 120.200 0.038 0.000 2.229 435 E HA 0.312 4.663 4.350 0.001 0.000 0.283 435 E C -2.221 174.395 176.600 0.027 0.000 1.030 435 E CA -1.478 54.946 56.400 0.040 0.000 0.836 435 E CB 1.507 31.232 29.700 0.041 0.000 1.068 435 E HN 0.271 nan 8.360 nan 0.000 0.401 436 P HA -0.246 nan 4.420 nan 0.000 0.217 436 P C 0.675 177.982 177.300 0.013 0.000 1.158 436 P CA 1.890 65.002 63.100 0.020 0.000 0.887 436 P CB 0.191 31.906 31.700 0.025 0.000 0.792 437 Q N -1.501 118.308 119.800 0.015 0.000 2.200 437 Q HA 0.002 4.342 4.340 0.001 0.000 0.197 437 Q C 2.289 178.294 176.000 0.008 0.000 0.953 437 Q CA 1.469 57.278 55.803 0.010 0.000 0.851 437 Q CB -0.453 28.292 28.738 0.012 0.000 0.938 437 Q HN 0.274 nan 8.270 nan 0.000 0.488 438 S N 0.174 115.881 115.700 0.011 0.000 2.461 438 S HA -0.078 4.392 4.470 0.001 0.000 0.228 438 S C 0.750 175.354 174.600 0.007 0.000 1.005 438 S CA 0.356 58.562 58.200 0.009 0.000 0.942 438 S CB 0.201 63.408 63.200 0.012 0.000 0.776 438 S HN 0.238 nan 8.310 nan 0.000 0.514 439 Q N -0.772 119.033 119.800 0.008 0.000 2.466 439 Q HA -0.136 4.204 4.340 0.001 0.000 0.248 439 Q C 0.246 176.251 176.000 0.007 0.000 0.791 439 Q CA 0.875 56.680 55.803 0.004 0.000 1.225 439 Q CB -2.612 26.125 28.738 -0.002 0.000 1.418 439 Q HN 0.862 nan 8.270 nan 0.000 0.662 440 A N 0.991 123.819 122.820 0.014 0.000 2.440 440 A HA 0.396 4.716 4.320 0.001 0.000 0.251 440 A C 0.409 178.007 177.584 0.024 0.000 1.089 440 A CA -0.286 51.762 52.037 0.018 0.000 0.779 440 A CB 0.247 19.260 19.000 0.022 0.000 1.022 440 A HN 0.254 nan 8.150 nan 0.000 0.492 441 L N 3.547 124.783 121.223 0.022 0.000 2.456 441 L HA 0.141 4.482 4.340 0.001 0.000 0.277 441 L C 0.741 177.642 176.870 0.051 0.000 1.124 441 L CA 0.380 55.237 54.840 0.028 0.000 0.880 441 L CB -0.168 41.901 42.059 0.015 0.000 1.192 441 L HN 0.745 nan 8.230 nan 0.000 0.463 442 L N 4.103 125.371 121.223 0.075 0.000 2.307 442 L HA 0.136 4.476 4.340 0.001 0.000 0.211 442 L C -0.201 176.778 176.870 0.181 0.000 1.099 442 L CA 0.167 55.069 54.840 0.104 0.000 0.816 442 L CB -0.196 41.927 42.059 0.106 0.000 0.952 442 L HN 0.745 nan 8.230 nan 0.000 0.455 443 H N -0.689 118.395 119.070 0.023 0.000 3.156 443 H HA 0.535 5.091 4.556 -0.000 0.000 0.319 443 H C -1.326 174.007 175.328 0.009 0.000 1.067 443 H CA -0.730 55.331 56.048 0.022 0.000 1.417 443 H CB 0.992 30.776 29.762 0.036 0.000 2.050 443 H HN 0.025 nan 8.280 nan 0.000 0.473 444 A N 3.465 126.095 122.820 -0.317 0.000 2.320 444 A HA 0.692 5.012 4.320 0.001 0.000 0.334 444 A C -0.809 176.441 177.584 -0.558 0.000 1.147 444 A CA -0.597 51.240 52.037 -0.334 0.000 0.820 444 A CB 1.423 20.328 19.000 -0.159 0.000 1.218 444 A HN 0.612 nan 8.150 nan 0.000 0.482 445 Q N 1.125 120.706 119.800 -0.365 0.000 2.567 445 Q HA 0.402 4.743 4.340 0.001 0.000 0.233 445 Q C -2.990 172.910 176.000 -0.168 0.000 0.833 445 Q CA -1.306 54.334 55.803 -0.272 0.000 0.844 445 Q CB 1.566 30.140 28.738 -0.273 0.000 1.423 445 Q HN 0.392 nan 8.270 nan 0.000 0.442 446 P HA 0.005 nan 4.420 nan 0.000 0.256 446 P C 0.569 177.835 177.300 -0.055 0.000 1.173 446 P CA 0.464 63.525 63.100 -0.065 0.000 0.768 446 P CB 0.448 32.130 31.700 -0.030 0.000 0.758 447 I N 4.342 124.870 120.570 -0.070 0.000 2.145 447 I HA -0.310 3.860 4.170 0.001 0.000 0.244 447 I C 2.170 178.304 176.117 0.028 0.000 1.075 447 I CA 1.709 62.979 61.300 -0.051 0.000 1.332 447 I CB -0.502 37.451 38.000 -0.077 0.000 1.033 447 I HN 0.422 nan 8.210 nan 0.000 0.410 448 I N -0.750 119.835 120.570 0.025 0.000 2.423 448 I HA -0.216 3.954 4.170 0.001 0.000 0.254 448 I C 2.093 178.247 176.117 0.061 0.000 1.151 448 I CA 1.829 63.157 61.300 0.048 0.000 1.421 448 I CB -0.557 37.459 38.000 0.027 0.000 1.079 448 I HN 0.232 nan 8.210 nan 0.000 0.431 449 S N 0.569 116.303 115.700 0.056 0.000 2.582 449 S HA 0.424 4.895 4.470 0.001 0.000 0.234 449 S C 0.527 175.194 174.600 0.113 0.000 0.961 449 S CA -0.673 57.570 58.200 0.071 0.000 0.953 449 S CB -0.843 62.390 63.200 0.055 0.000 0.800 449 S HN 0.367 nan 8.310 nan 0.000 0.471 450 I N 2.764 123.420 120.570 0.142 0.000 2.471 450 I HA 0.237 4.408 4.170 0.001 0.000 0.286 450 I C 1.510 177.755 176.117 0.215 0.000 1.079 450 I CA -0.740 60.698 61.300 0.229 0.000 1.398 450 I CB 0.768 38.924 38.000 0.260 0.000 1.403 450 I HN 0.155 nan 8.210 nan 0.000 0.530 451 R N 5.101 125.715 120.500 0.190 0.000 2.057 451 R HA 0.113 4.453 4.340 0.001 0.000 0.224 451 R C 0.262 176.592 176.300 0.050 0.000 1.136 451 R CA 1.097 57.258 56.100 0.101 0.000 0.968 451 R CB -0.305 30.041 30.300 0.076 0.000 0.863 451 R HN 0.613 nan 8.270 nan 0.000 0.433 452 V N -2.875 117.091 119.914 0.088 0.000 3.159 452 V HA 0.703 4.823 4.120 0.001 0.000 0.308 452 V C -1.483 174.716 176.094 0.174 0.000 1.190 452 V CA -1.430 60.855 62.300 -0.026 0.000 1.037 452 V CB 2.166 33.940 31.823 -0.082 0.000 1.060 452 V HN 0.401 nan 8.190 nan 0.000 0.437 453 W N 0.363 121.726 121.300 0.106 0.000 2.992 453 W HA 1.049 5.710 4.660 0.002 0.000 0.342 453 W C -0.212 176.339 176.519 0.053 0.000 1.176 453 W CA -0.715 56.682 57.345 0.087 0.000 1.118 453 W CB 1.202 30.797 29.460 0.226 0.000 1.457 453 W HN 1.302 nan 8.180 nan 0.000 0.573 454 G N -0.109 108.877 108.800 0.310 0.000 2.451 454 G HA2 0.581 4.541 3.960 0.001 0.000 0.292 454 G HA3 0.581 4.541 3.960 0.001 0.000 0.292 454 G C -1.631 173.389 174.900 0.200 0.000 1.427 454 G CA -0.266 44.980 45.100 0.245 0.000 0.792 454 G HN 1.544 nan 8.290 nan 0.000 0.498 455 V N -1.206 118.826 119.914 0.196 0.000 2.994 455 V HA 0.989 5.110 4.120 0.001 0.000 0.318 455 V C 0.983 177.139 176.094 0.103 0.000 1.085 455 V CA 0.002 62.408 62.300 0.176 0.000 0.998 455 V CB 1.318 33.247 31.823 0.175 0.000 1.063 455 V HN 1.712 nan 8.190 nan 0.000 0.447 456 G N 1.142 109.997 108.800 0.091 0.000 2.684 456 G HA2 0.432 4.392 3.960 0.001 0.000 0.255 456 G HA3 0.432 4.392 3.960 0.001 0.000 0.255 456 G C -0.012 174.919 174.900 0.050 0.000 1.219 456 G CA -0.480 44.656 45.100 0.059 0.000 0.901 456 G HN 1.176 nan 8.290 nan 0.000 0.548 457 R N 0.752 121.273 120.500 0.035 0.000 2.734 457 R HA 0.152 4.493 4.340 0.001 0.000 0.268 457 R C -0.800 175.513 176.300 0.022 0.000 1.785 457 R CA -0.450 55.667 56.100 0.028 0.000 1.461 457 R CB -0.221 30.093 30.300 0.022 0.000 1.308 457 R HN 0.643 nan 8.270 nan 0.000 0.586 462 E N 0.810 121.039 120.200 0.049 0.000 2.515 462 E HA -0.059 4.291 4.350 0.001 0.000 0.201 462 E C 0.850 177.492 176.600 0.069 0.000 1.071 462 E CA 0.605 57.039 56.400 0.057 0.000 0.880 462 E CB 0.132 29.859 29.700 0.046 0.000 0.828 462 E HN 0.132 nan 8.360 nan 0.000 0.540 463 R N 1.125 121.669 120.500 0.073 0.000 2.586 463 R HA 0.126 4.467 4.340 0.001 0.000 0.336 463 R C -0.549 175.823 176.300 0.121 0.000 1.060 463 R CA -0.058 56.093 56.100 0.085 0.000 1.079 463 R CB 0.538 30.881 30.300 0.072 0.000 1.317 463 R HN 0.022 nan 8.270 nan 0.000 0.568 464 D N 0.841 121.319 120.400 0.131 0.000 2.303 464 D HA 0.130 4.771 4.640 0.001 0.000 0.236 464 D C -1.114 175.321 176.300 0.226 0.000 1.068 464 D CA -0.204 53.892 54.000 0.159 0.000 0.830 464 D CB 1.412 42.269 40.800 0.096 0.000 1.109 464 D HN -0.049 nan 8.370 nan 0.000 0.496 465 F N 2.072 122.112 119.950 0.150 0.000 2.480 465 F HA 0.637 5.164 4.527 0.000 0.000 0.329 465 F C -1.111 174.865 175.800 0.294 0.000 1.091 465 F CA -0.867 57.243 58.000 0.183 0.000 0.972 465 F CB 1.451 40.526 39.000 0.124 0.000 1.150 465 F HN 0.336 nan 8.300 nan 0.000 0.467 466 A N 5.062 127.378 122.820 -0.841 0.000 2.475 466 A HA 0.763 5.083 4.320 0.001 0.000 0.301 466 A C -2.187 175.048 177.584 -0.582 0.000 1.059 466 A CA -0.528 51.166 52.037 -0.572 0.000 0.710 466 A CB 1.189 20.064 19.000 -0.207 0.000 1.288 466 A HN 1.104 nan 8.150 nan 0.000 0.408 467 Y N -0.765 119.414 120.300 -0.203 0.000 2.544 467 Y HA 0.710 5.260 4.550 0.000 0.000 0.342 467 Y C -1.527 174.472 175.900 0.164 0.000 1.062 467 Y CA -1.429 56.705 58.100 0.057 0.000 1.023 467 Y CB 1.005 39.594 38.460 0.215 0.000 1.308 467 Y HN 0.459 nan 8.280 nan 0.000 0.457 468 V N 3.447 123.538 119.914 0.295 0.000 2.398 468 V HA 0.916 5.037 4.120 0.001 0.000 0.286 468 V C -0.160 176.125 176.094 0.318 0.000 1.026 468 V CA -0.036 62.363 62.300 0.166 0.000 0.868 468 V CB 0.741 32.614 31.823 0.083 0.000 0.982 468 V HN 1.132 nan 8.190 nan 0.000 0.443 469 A N 4.909 127.881 122.820 0.254 0.000 2.515 469 A HA 0.786 5.106 4.320 0.001 0.000 0.298 469 A C -0.550 177.114 177.584 0.132 0.000 1.059 469 A CA -0.871 51.331 52.037 0.273 0.000 0.698 469 A CB 1.504 20.785 19.000 0.468 0.000 1.289 469 A HN 0.755 nan 8.150 nan 0.000 0.404 470 R N 1.032 121.592 120.500 0.100 0.000 2.441 470 R HA 0.206 4.547 4.340 0.001 0.000 0.284 470 R C -0.211 176.120 176.300 0.052 0.000 1.070 470 R CA -0.377 55.750 56.100 0.044 0.000 1.047 470 R CB 0.575 30.898 30.300 0.038 0.000 1.016 470 R HN 0.901 nan 8.270 nan 0.000 0.477 474 T N -0.735 113.804 114.554 -0.025 0.000 2.929 474 T HA -0.157 4.194 4.350 0.001 0.000 0.271 474 T C 0.949 175.633 174.700 -0.027 0.000 1.085 474 T CA 1.731 63.814 62.100 -0.029 0.000 1.125 474 T CB -0.085 68.755 68.868 -0.048 0.000 0.874 474 T HN 0.392 nan 8.240 nan 0.000 0.494 475 Q N -0.594 119.190 119.800 -0.026 0.000 2.374 475 Q HA -0.178 4.162 4.340 0.001 0.000 0.218 475 Q C 0.186 176.171 176.000 -0.025 0.000 0.691 475 Q CA 1.481 57.274 55.803 -0.017 0.000 1.340 475 Q CB -2.461 26.273 28.738 -0.007 0.000 1.498 475 Q HN 0.912 nan 8.270 nan 0.000 0.739 476 M N -1.103 118.466 119.600 -0.050 0.000 2.264 476 M HA 0.538 5.019 4.480 0.001 0.000 0.352 476 M C 0.075 176.330 176.300 -0.074 0.000 1.173 476 M CA -0.673 54.596 55.300 -0.052 0.000 1.075 476 M CB 0.946 33.516 32.600 -0.050 0.000 1.621 476 M HN 0.031 nan 8.290 nan 0.000 0.457 477 L N 4.185 125.383 121.223 -0.042 0.000 2.534 477 L HA 0.152 4.492 4.340 0.001 0.000 0.271 477 L C 0.012 176.830 176.870 -0.087 0.000 1.178 477 L CA 0.573 55.388 54.840 -0.043 0.000 0.907 477 L CB -0.217 41.834 42.059 -0.013 0.000 1.164 477 L HN 0.768 nan 8.230 nan 0.000 0.482 478 K N 2.788 123.091 120.400 -0.162 0.000 2.203 478 K HA 0.464 4.784 4.320 0.001 0.000 0.251 478 K C -1.054 175.377 176.600 -0.281 0.000 0.944 478 K CA -0.675 55.436 56.287 -0.293 0.000 0.829 478 K CB 2.314 34.399 32.500 -0.692 0.000 1.125 478 K HN 0.540 nan 8.250 nan 0.000 0.430 479 C N 3.561 122.720 119.300 -0.234 0.000 2.271 479 C HA 0.429 4.890 4.460 0.001 0.000 0.323 479 C C -0.709 174.090 174.990 -0.318 0.000 1.245 479 C CA -0.596 58.283 59.018 -0.231 0.000 1.548 479 C CB -1.171 26.506 27.740 -0.106 0.000 2.214 479 C HN 0.808 nan 8.230 nan 0.000 0.477 480 H N 3.172 122.059 119.070 -0.304 0.000 2.489 480 H HA 0.592 5.149 4.556 0.002 0.000 0.322 480 H C -0.164 174.922 175.328 -0.403 0.000 1.091 480 H CA -0.263 55.569 56.048 -0.361 0.000 1.291 480 H CB 1.349 30.817 29.762 -0.490 0.000 1.436 480 H HN 0.524 nan 8.280 nan 0.000 0.480 481 V N 4.437 124.133 119.914 -0.363 0.000 2.555 481 V HA 0.378 4.498 4.120 0.001 0.000 0.302 481 V C -0.765 175.017 176.094 -0.521 0.000 1.038 481 V CA -0.746 61.379 62.300 -0.292 0.000 0.887 481 V CB 1.007 32.740 31.823 -0.150 0.000 0.991 481 V HN 0.561 nan 8.190 nan 0.000 0.434 482 F N 2.349 122.373 119.950 0.124 0.000 2.556 482 F HA 0.612 5.139 4.527 0.000 0.000 0.314 482 F C 0.156 176.038 175.800 0.137 0.000 1.106 482 F CA -0.728 57.370 58.000 0.164 0.000 0.911 482 F CB 1.928 41.085 39.000 0.263 0.000 1.190 482 F HN 0.321 nan 8.300 nan 0.000 0.448 483 R N 2.430 123.082 120.500 0.252 0.000 2.221 483 R HA 0.620 4.961 4.340 0.001 0.000 0.327 483 R C -1.343 175.076 176.300 0.199 0.000 1.033 483 R CA -0.239 55.974 56.100 0.189 0.000 0.887 483 R CB 0.394 30.764 30.300 0.117 0.000 1.057 483 R HN 0.822 nan 8.270 nan 0.000 0.455 484 C N 3.364 122.762 119.300 0.164 0.000 2.370 484 C HA 0.212 4.672 4.460 0.001 0.000 0.354 484 C C 1.374 176.421 174.990 0.094 0.000 1.218 484 C CA -0.706 58.382 59.018 0.116 0.000 2.154 484 C CB 1.231 29.006 27.740 0.057 0.000 2.391 484 C HN 0.850 nan 8.230 nan 0.000 0.540 485 E N 0.516 120.772 120.200 0.093 0.000 2.511 485 E HA 0.225 4.575 4.350 0.001 0.000 0.196 485 E C 0.551 177.199 176.600 0.079 0.000 1.066 485 E CA 0.240 56.689 56.400 0.080 0.000 0.871 485 E CB 0.075 29.822 29.700 0.079 0.000 0.863 485 E HN 0.811 nan 8.360 nan 0.000 0.520 486 A N 0.294 123.164 122.820 0.083 0.000 2.430 486 A HA 0.658 4.978 4.320 0.001 0.000 0.300 486 A C -2.655 174.955 177.584 0.044 0.000 1.124 486 A CA -1.904 50.181 52.037 0.081 0.000 0.766 486 A CB 0.874 19.965 19.000 0.152 0.000 1.328 486 A HN -0.056 nan 8.150 nan 0.000 0.424 487 P HA 0.218 nan 4.420 nan 0.000 0.265 487 P C 0.725 178.022 177.300 -0.006 0.000 1.222 487 P CA 0.585 63.702 63.100 0.029 0.000 0.767 487 P CB 0.799 32.518 31.700 0.031 0.000 0.801 488 A N 5.007 127.837 122.820 0.016 0.000 2.139 488 A HA -0.233 4.087 4.320 0.001 0.000 0.221 488 A C 1.999 179.588 177.584 0.008 0.000 1.159 488 A CA 1.417 53.460 52.037 0.011 0.000 0.662 488 A CB -0.896 18.202 19.000 0.164 0.000 0.796 488 A HN 0.529 nan 8.150 nan 0.000 0.463 489 K N -0.430 119.990 120.400 0.034 0.000 2.365 489 K HA -0.143 4.177 4.320 0.001 0.000 0.199 489 K C 1.260 177.851 176.600 -0.014 0.000 1.045 489 K CA 1.163 57.478 56.287 0.048 0.000 0.962 489 K CB -0.186 32.346 32.500 0.052 0.000 0.759 489 K HN 0.406 nan 8.250 nan 0.000 0.469 490 N N 1.452 120.113 118.700 -0.064 0.000 2.109 490 N HA -0.070 4.670 4.740 0.001 0.000 0.188 490 N C 1.892 177.275 175.510 -0.212 0.000 1.034 490 N CA 1.190 54.199 53.050 -0.069 0.000 0.846 490 N CB -0.209 38.286 38.487 0.013 0.000 1.010 490 N HN 0.187 nan 8.380 nan 0.000 0.425 491 I N 1.216 121.454 120.570 -0.554 0.000 2.087 491 I HA -0.327 3.843 4.170 0.001 0.000 0.240 491 I C 2.310 178.070 176.117 -0.596 0.000 1.054 491 I CA 1.502 62.263 61.300 -0.899 0.000 1.311 491 I CB -0.680 36.478 38.000 -1.403 0.000 1.024 491 I HN 0.066 nan 8.210 nan 0.000 0.402 492 A N 0.546 123.165 122.820 -0.334 0.000 1.917 492 A HA -0.243 4.078 4.320 0.001 0.000 0.219 492 A C 2.361 179.918 177.584 -0.046 0.000 1.182 492 A CA 2.712 54.676 52.037 -0.122 0.000 0.633 492 A CB -1.226 17.975 19.000 0.336 0.000 0.819 492 A HN 0.478 nan 8.150 nan 0.000 0.448 493 T N -0.080 114.463 114.554 -0.018 0.000 2.833 493 T HA -0.080 4.271 4.350 0.001 0.000 0.269 493 T C 2.186 176.895 174.700 0.015 0.000 1.054 493 T CA 1.597 63.712 62.100 0.024 0.000 1.135 493 T CB -0.227 68.641 68.868 -0.000 0.000 0.869 493 T HN 0.536 nan 8.240 nan 0.000 0.466 494 S N 1.325 116.977 115.700 -0.079 0.000 2.377 494 S HA 0.138 4.608 4.470 0.001 0.000 0.223 494 S C 2.050 176.575 174.600 -0.126 0.000 1.030 494 S CA 0.545 58.708 58.200 -0.062 0.000 0.970 494 S CB -0.405 62.777 63.200 -0.030 0.000 0.830 494 S HN 0.353 nan 8.310 nan 0.000 0.473 495 L N 0.752 121.778 121.223 -0.327 0.000 2.081 495 L HA -0.235 4.106 4.340 0.001 0.000 0.212 495 L C 2.519 179.270 176.870 -0.198 0.000 1.080 495 L CA 1.861 56.392 54.840 -0.514 0.000 0.754 495 L CB -0.630 40.639 42.059 -1.316 0.000 0.893 495 L HN 0.443 nan 8.230 nan 0.000 0.433 496 H N -0.213 118.835 119.070 -0.037 0.000 2.363 496 H HA -0.152 4.405 4.556 0.001 0.000 0.301 496 H C 2.287 177.678 175.328 0.106 0.000 1.074 496 H CA 1.691 57.876 56.048 0.229 0.000 1.354 496 H CB 0.245 30.182 29.762 0.292 0.000 1.397 496 H HN 0.244 nan 8.280 nan 0.000 0.516 497 E N 0.102 120.436 120.200 0.224 0.000 2.058 497 E HA -0.190 4.160 4.350 0.001 0.000 0.194 497 E C 2.186 178.812 176.600 0.044 0.000 0.997 497 E CA 1.579 58.054 56.400 0.125 0.000 0.801 497 E CB -0.036 29.707 29.700 0.073 0.000 0.746 497 E HN 0.539 nan 8.360 nan 0.000 0.450 498 I N 0.313 120.885 120.570 0.005 0.000 2.179 498 I HA -0.341 3.830 4.170 0.001 0.000 0.242 498 I C 2.505 178.615 176.117 -0.011 0.000 1.088 498 I CA 0.739 62.026 61.300 -0.022 0.000 1.357 498 I CB -0.212 37.752 38.000 -0.061 0.000 1.051 498 I HN 0.299 nan 8.210 nan 0.000 0.409 499 C N 0.082 119.385 119.300 0.005 0.000 2.413 499 C HA -0.146 4.314 4.460 0.001 0.000 0.277 499 C C 3.142 178.119 174.990 -0.023 0.000 1.265 499 C CA 1.229 60.258 59.018 0.018 0.000 1.752 499 C CB -1.094 26.704 27.740 0.096 0.000 1.998 499 C HN 0.502 nan 8.230 nan 0.000 0.489 500 S N 0.195 115.866 115.700 -0.048 0.000 2.368 500 S HA -0.179 4.291 4.470 0.001 0.000 0.224 500 S C 1.963 176.557 174.600 -0.009 0.000 1.029 500 S CA 1.137 59.314 58.200 -0.039 0.000 0.988 500 S CB -0.269 62.924 63.200 -0.012 0.000 0.838 500 S HN 0.643 nan 8.310 nan 0.000 0.462 501 K N 1.005 121.404 120.400 -0.002 0.000 2.057 501 K HA 0.012 4.332 4.320 0.001 0.000 0.206 501 K C 2.030 178.627 176.600 -0.005 0.000 1.050 501 K CA 0.975 57.261 56.287 -0.001 0.000 0.935 501 K CB -0.294 32.205 32.500 -0.002 0.000 0.715 501 K HN 0.310 nan 8.250 nan 0.000 0.439 502 I N 1.135 121.701 120.570 -0.007 0.000 2.118 502 I HA -0.370 3.801 4.170 0.001 0.000 0.241 502 I C 2.592 178.706 176.117 -0.004 0.000 1.070 502 I CA 1.224 62.521 61.300 -0.006 0.000 1.327 502 I CB -0.271 37.727 38.000 -0.003 0.000 1.034 502 I HN 0.243 nan 8.210 nan 0.000 0.405 503 M N 0.338 119.934 119.600 -0.006 0.000 2.110 503 M HA -0.305 4.176 4.480 0.001 0.000 0.257 503 M C 2.619 178.917 176.300 -0.004 0.000 1.071 503 M CA 2.458 57.754 55.300 -0.006 0.000 1.096 503 M CB -1.122 31.471 32.600 -0.012 0.000 1.300 503 M HN 0.399 nan 8.290 nan 0.000 0.411 504 A N -0.640 122.179 122.820 -0.002 0.000 1.933 504 A HA -0.171 4.150 4.320 0.001 0.000 0.218 504 A C 1.729 179.313 177.584 -0.001 0.000 1.175 504 A CA 1.485 53.523 52.037 0.000 0.000 0.628 504 A CB -0.726 18.276 19.000 0.003 0.000 0.814 504 A HN 0.585 nan 8.150 nan 0.000 0.444 505 E N -0.412 119.787 120.200 -0.002 0.000 2.379 505 E HA 0.252 4.602 4.350 0.001 0.000 0.209 505 E C -0.967 175.631 176.600 -0.003 0.000 1.284 505 E CA -0.111 56.287 56.400 -0.003 0.000 1.333 505 E CB -0.327 29.371 29.700 -0.005 0.000 1.307 505 E HN 0.478 nan 8.360 nan 0.000 0.441 506 L N 1.812 123.034 121.223 -0.002 0.000 2.490 506 L HA 0.441 4.781 4.340 0.001 0.000 0.256 506 L C -0.586 176.283 176.870 -0.001 0.000 1.089 506 L CA -0.252 54.587 54.840 -0.002 0.000 0.916 506 L CB 0.708 42.766 42.059 -0.002 0.000 1.188 506 L HN 0.095 nan 8.230 nan 0.000 0.476 507 E N 0.000 120.199 120.200 -0.001 0.000 2.725 507 E HA 0.000 4.350 4.350 0.001 0.000 0.291 507 E CA 0.000 56.400 56.400 -0.000 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