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_B DATA FIRST_RESID 366 DATA SEQUENCE GIKCFAVRSL GWVEMTEEEL APGRSSVAVN NCIRQXXXXX XXXXXXXXXX DATA SEQUENCE XXXGKDLLLQ LEDETLKLVE PQSQALLHAQ PIISIRVWGV GRDXXRERDF DATA SEQUENCE AYVARDXXTQ 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 3.961 3.960 0.001 0.000 0.244 366 G C 0.000 174.857 174.900 -0.071 0.000 0.946 366 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 367 I N 0.443 120.965 120.570 -0.080 0.000 2.775 367 I HA 0.170 4.340 4.170 0.001 0.000 0.290 367 I C 0.473 176.498 176.117 -0.154 0.000 1.203 367 I CA 0.566 61.803 61.300 -0.104 0.000 1.433 367 I CB 0.544 38.487 38.000 -0.095 0.000 1.354 367 I HN 0.189 nan 8.210 nan 0.000 0.579 368 K N 5.218 125.497 120.400 -0.202 0.000 2.378 368 K HA 0.564 4.885 4.320 0.001 0.000 0.252 368 K C -1.575 174.752 176.600 -0.454 0.000 0.931 368 K CA -0.596 55.462 56.287 -0.381 0.000 0.794 368 K CB 2.294 34.582 32.500 -0.352 0.000 1.181 368 K HN 0.616 nan 8.250 nan 0.000 0.425 369 C N 4.468 123.401 119.300 -0.611 0.000 2.397 369 C HA 0.634 5.095 4.460 0.001 0.000 0.325 369 C C -1.546 173.112 174.990 -0.555 0.000 1.201 369 C CA -0.735 58.033 59.018 -0.416 0.000 1.377 369 C CB -0.614 26.983 27.740 -0.238 0.000 2.038 369 C HN 0.750 nan 8.230 nan 0.000 0.457 370 F N 4.591 124.471 119.950 -0.118 0.000 2.467 370 F HA 0.605 5.132 4.527 0.001 0.000 0.336 370 F C 0.804 176.555 175.800 -0.082 0.000 1.123 370 F CA -0.390 57.544 58.000 -0.110 0.000 0.964 370 F CB 1.442 40.345 39.000 -0.162 0.000 1.136 370 F HN 0.795 nan 8.300 nan 0.000 0.447 371 A N 3.410 126.306 122.820 0.127 0.000 2.492 371 A HA 0.584 4.905 4.320 0.001 0.000 0.254 371 A C -0.347 177.300 177.584 0.105 0.000 1.091 371 A CA -0.193 51.896 52.037 0.087 0.000 0.768 371 A CB -0.115 18.921 19.000 0.060 0.000 1.028 371 A HN 0.971 nan 8.150 nan 0.000 0.498 372 V N 0.633 120.606 119.914 0.098 0.000 3.049 372 V HA 0.822 4.942 4.120 0.001 0.000 0.309 372 V C -0.570 175.626 176.094 0.169 0.000 1.148 372 V CA -1.157 61.224 62.300 0.135 0.000 0.990 372 V CB 1.801 33.697 31.823 0.123 0.000 1.039 372 V HN 0.996 nan 8.190 nan 0.000 0.430 373 R N 1.803 122.423 120.500 0.200 0.000 2.445 373 R HA 0.666 5.007 4.340 0.001 0.000 0.308 373 R C -0.006 176.446 176.300 0.253 0.000 0.961 373 R CA -0.086 56.122 56.100 0.180 0.000 0.862 373 R CB 1.788 32.157 30.300 0.115 0.000 1.144 373 R HN 1.123 nan 8.270 nan 0.000 0.447 374 S N 3.712 119.555 115.700 0.238 0.000 2.549 374 S HA 0.165 4.636 4.470 0.001 0.000 0.279 374 S C 0.644 175.242 174.600 -0.002 0.000 1.321 374 S CA -0.417 57.866 58.200 0.137 0.000 1.054 374 S CB 0.431 63.709 63.200 0.130 0.000 0.899 374 S HN 0.661 nan 8.310 nan 0.000 0.497 375 L N 4.514 125.666 121.223 -0.119 0.000 2.910 375 L HA 0.369 4.710 4.340 0.001 0.000 0.252 375 L C 1.240 178.010 176.870 -0.166 0.000 1.195 375 L CA -0.019 54.753 54.840 -0.113 0.000 1.003 375 L CB -0.915 41.087 42.059 -0.095 0.000 1.328 375 L HN 1.039 nan 8.230 nan 0.000 0.540 376 G N 0.736 109.430 108.800 -0.177 0.000 2.750 376 G HA2 -0.242 3.719 3.960 0.001 0.000 0.228 376 G HA3 -0.242 3.719 3.960 0.001 0.000 0.228 376 G C -0.734 174.063 174.900 -0.172 0.000 1.367 376 G CA -0.045 44.929 45.100 -0.211 0.000 0.871 376 G HN 0.354 nan 8.290 nan 0.000 0.560 377 W N -2.047 119.137 121.300 -0.194 0.000 2.894 377 W HA 0.806 5.466 4.660 0.001 0.000 0.345 377 W C -0.639 175.735 176.519 -0.241 0.000 1.152 377 W CA -0.703 56.447 57.345 -0.325 0.000 1.089 377 W CB 1.517 30.667 29.460 -0.516 0.000 1.454 377 W HN 1.241 nan 8.180 nan 0.000 0.589 378 V N 1.052 121.159 119.914 0.321 0.000 2.752 378 V HA 0.229 4.350 4.120 0.001 0.000 0.302 378 V C -0.475 175.735 176.094 0.194 0.000 1.133 378 V CA -0.560 61.928 62.300 0.313 0.000 0.919 378 V CB 1.667 33.525 31.823 0.057 0.000 1.026 378 V HN 0.763 nan 8.190 nan 0.000 0.429 379 E N 5.991 126.319 120.200 0.213 0.000 2.413 379 E HA 0.301 4.652 4.350 0.001 0.000 0.263 379 E C -0.587 175.999 176.600 -0.024 0.000 1.015 379 E CA 0.035 56.427 56.400 -0.013 0.000 0.916 379 E CB 0.660 30.355 29.700 -0.009 0.000 0.947 379 E HN 0.708 nan 8.360 nan 0.000 0.440 380 M N 1.640 121.202 119.600 -0.065 0.000 2.716 380 M HA 0.321 4.802 4.480 0.001 0.000 0.307 380 M C -0.235 176.040 176.300 -0.043 0.000 1.223 380 M CA -0.966 54.307 55.300 -0.045 0.000 0.871 380 M CB 1.897 34.469 32.600 -0.047 0.000 1.739 380 M HN 0.465 nan 8.290 nan 0.000 0.475 381 T N -2.701 111.834 114.554 -0.031 0.000 2.855 381 T HA 0.290 4.641 4.350 0.001 0.000 0.281 381 T C 0.609 175.295 174.700 -0.024 0.000 1.007 381 T CA -0.708 61.376 62.100 -0.026 0.000 1.009 381 T CB 2.149 71.005 68.868 -0.020 0.000 0.983 381 T HN 0.809 nan 8.240 nan 0.000 0.455 382 E N 1.131 121.319 120.200 -0.021 0.000 2.233 382 E HA -0.270 4.080 4.350 0.001 0.000 0.199 382 E C 1.630 178.221 176.600 -0.015 0.000 1.004 382 E CA 1.778 58.167 56.400 -0.017 0.000 0.819 382 E CB -0.259 29.432 29.700 -0.014 0.000 0.738 382 E HN 0.812 nan 8.360 nan 0.000 0.478 383 E N 0.579 120.769 120.200 -0.015 0.000 2.033 383 E HA -0.229 4.122 4.350 0.001 0.000 0.199 383 E C 1.762 178.352 176.600 -0.016 0.000 1.011 383 E CA 1.944 58.336 56.400 -0.014 0.000 0.815 383 E CB -0.133 29.558 29.700 -0.013 0.000 0.755 383 E HN 0.465 nan 8.360 nan 0.000 0.451 384 E N -0.267 119.923 120.200 -0.018 0.000 2.333 384 E HA -0.123 4.228 4.350 0.001 0.000 0.198 384 E C 1.725 178.312 176.600 -0.021 0.000 1.007 384 E CA 0.371 56.760 56.400 -0.019 0.000 0.845 384 E CB -0.026 29.661 29.700 -0.021 0.000 0.766 384 E HN 0.306 nan 8.360 nan 0.000 0.507 385 L N 0.599 121.810 121.223 -0.020 0.000 2.465 385 L HA 0.055 4.396 4.340 0.001 0.000 0.224 385 L C 1.145 178.001 176.870 -0.024 0.000 1.145 385 L CA -0.356 54.471 54.840 -0.021 0.000 0.834 385 L CB -0.513 41.537 42.059 -0.016 0.000 0.944 385 L HN 0.041 nan 8.230 nan 0.000 0.451 386 A N 1.580 124.387 122.820 -0.021 0.000 2.540 386 A HA 0.219 4.539 4.320 0.001 0.000 0.239 386 A C -1.991 175.578 177.584 -0.025 0.000 1.061 386 A CA -0.950 51.074 52.037 -0.021 0.000 0.758 386 A CB -0.597 18.393 19.000 -0.017 0.000 0.991 386 A HN -0.012 nan 8.150 nan 0.000 0.502 387 P HA 0.199 nan 4.420 nan 0.000 0.266 387 P C 1.160 178.445 177.300 -0.025 0.000 1.195 387 P CA 1.458 64.540 63.100 -0.030 0.000 0.768 387 P CB 0.724 32.408 31.700 -0.028 0.000 0.838 388 G N 3.386 112.170 108.800 -0.027 0.000 3.329 388 G HA2 -0.383 3.577 3.960 0.001 0.000 0.220 388 G HA3 -0.383 3.577 3.960 0.001 0.000 0.220 388 G C 1.376 176.263 174.900 -0.021 0.000 1.358 388 G CA 0.471 45.558 45.100 -0.021 0.000 0.856 388 G HN 0.624 nan 8.290 nan 0.000 0.551 389 R N 1.656 122.144 120.500 -0.021 0.000 2.235 389 R HA 0.140 4.480 4.340 0.001 0.000 0.213 389 R C 2.856 179.142 176.300 -0.023 0.000 1.059 389 R CA 2.200 58.288 56.100 -0.020 0.000 0.997 389 R CB -0.227 30.063 30.300 -0.017 0.000 0.884 389 R HN 0.676 nan 8.270 nan 0.000 0.462 390 S N -1.210 114.472 115.700 -0.030 0.000 2.395 390 S HA -0.096 4.375 4.470 0.001 0.000 0.225 390 S C 1.995 176.574 174.600 -0.035 0.000 1.027 390 S CA 0.888 59.068 58.200 -0.034 0.000 0.965 390 S CB -0.220 62.954 63.200 -0.043 0.000 0.812 390 S HN 0.302 nan 8.310 nan 0.000 0.482 391 S N 1.449 117.127 115.700 -0.036 0.000 2.374 391 S HA -0.113 4.358 4.470 0.001 0.000 0.227 391 S C 1.853 176.442 174.600 -0.019 0.000 1.037 391 S CA 1.668 59.850 58.200 -0.029 0.000 1.024 391 S CB -0.755 62.429 63.200 -0.026 0.000 0.861 391 S HN 0.454 nan 8.310 nan 0.000 0.456 392 V N 2.053 121.956 119.914 -0.017 0.000 2.379 392 V HA -0.008 4.112 4.120 0.001 0.000 0.245 392 V C 2.972 179.057 176.094 -0.016 0.000 1.044 392 V CA 1.552 63.843 62.300 -0.014 0.000 1.036 392 V CB -1.532 30.284 31.823 -0.012 0.000 0.664 392 V HN 0.621 nan 8.190 nan 0.000 0.453 393 A N -0.129 122.679 122.820 -0.020 0.000 1.877 393 A HA -0.151 4.169 4.320 0.001 0.000 0.216 393 A C 2.443 180.012 177.584 -0.026 0.000 1.186 393 A CA 2.032 54.056 52.037 -0.022 0.000 0.620 393 A CB -0.755 18.231 19.000 -0.024 0.000 0.822 393 A HN 0.291 nan 8.150 nan 0.000 0.443 394 V N 0.691 120.588 119.914 -0.028 0.000 2.295 394 V HA -0.275 3.846 4.120 0.001 0.000 0.246 394 V C 2.429 178.506 176.094 -0.028 0.000 1.049 394 V CA 2.477 64.757 62.300 -0.033 0.000 1.024 394 V CB -0.950 30.855 31.823 -0.030 0.000 0.648 394 V HN 0.779 nan 8.190 nan 0.000 0.447 395 N N 0.186 118.876 118.700 -0.017 0.000 2.223 395 N HA -0.160 4.581 4.740 0.001 0.000 0.185 395 N C 1.656 177.158 175.510 -0.014 0.000 1.016 395 N CA 1.583 54.628 53.050 -0.009 0.000 0.863 395 N CB -0.221 38.266 38.487 -0.001 0.000 0.983 395 N HN 0.510 nan 8.380 nan 0.000 0.429 396 N N -0.516 118.174 118.700 -0.018 0.000 2.106 396 N HA -0.120 4.621 4.740 0.001 0.000 0.188 396 N C 1.490 176.984 175.510 -0.026 0.000 1.029 396 N CA 1.321 54.359 53.050 -0.019 0.000 0.848 396 N CB -0.274 38.202 38.487 -0.018 0.000 1.007 396 N HN 0.327 nan 8.380 nan 0.000 0.423 397 C N 1.074 120.354 119.300 -0.033 0.000 2.403 397 C HA -0.087 4.374 4.460 0.001 0.000 0.279 397 C C 2.713 177.673 174.990 -0.050 0.000 1.269 397 C CA 0.334 59.325 59.018 -0.045 0.000 1.774 397 C CB -1.140 26.566 27.740 -0.057 0.000 1.993 397 C HN 0.409 nan 8.230 nan 0.000 0.496 398 I N 0.224 120.770 120.570 -0.040 0.000 2.202 398 I HA -0.188 3.982 4.170 0.001 0.000 0.242 398 I C 2.741 178.841 176.117 -0.027 0.000 1.091 398 I CA 1.459 62.739 61.300 -0.033 0.000 1.368 398 I CB -0.461 37.530 38.000 -0.015 0.000 1.058 398 I HN 0.297 nan 8.210 nan 0.000 0.410 399 R N 0.342 120.830 120.500 -0.021 0.000 2.105 399 R HA -0.120 4.220 4.340 0.001 0.000 0.239 399 R C 1.252 177.535 176.300 -0.029 0.000 1.135 399 R CA 0.796 56.884 56.100 -0.020 0.000 0.967 399 R CB -0.291 29.999 30.300 -0.015 0.000 0.861 399 R HN 0.461 nan 8.270 nan 0.000 0.442 420 K N 2.221 122.649 120.400 0.046 0.000 2.513 420 K HA 0.009 4.330 4.320 0.001 0.000 0.275 420 K C -0.886 175.767 176.600 0.089 0.000 1.025 420 K CA 0.769 57.096 56.287 0.066 0.000 1.125 420 K CB 0.197 32.743 32.500 0.077 0.000 0.843 420 K HN 0.299 nan 8.250 nan 0.000 0.486 421 D N 5.056 125.500 120.400 0.073 0.000 2.313 421 D HA 0.261 4.902 4.640 0.001 0.000 0.239 421 D C -0.076 176.271 176.300 0.077 0.000 1.142 421 D CA -0.234 53.813 54.000 0.078 0.000 0.847 421 D CB 0.650 41.485 40.800 0.057 0.000 1.082 421 D HN 0.191 nan 8.370 nan 0.000 0.480 422 L N -0.507 120.772 121.223 0.093 0.000 2.322 422 L HA 0.576 4.917 4.340 0.001 0.000 0.252 422 L C -0.551 176.354 176.870 0.058 0.000 1.055 422 L CA -1.208 53.678 54.840 0.077 0.000 0.849 422 L CB 1.013 43.131 42.059 0.099 0.000 1.446 422 L HN 0.061 nan 8.230 nan 0.000 0.416 423 L N 1.821 123.064 121.223 0.034 0.000 2.289 423 L HA 0.536 4.876 4.340 0.001 0.000 0.285 423 L C -0.630 176.236 176.870 -0.006 0.000 1.049 423 L CA -0.397 54.451 54.840 0.013 0.000 0.804 423 L CB 1.682 43.737 42.059 -0.007 0.000 1.195 423 L HN 0.488 nan 8.230 nan 0.000 0.428 424 L N 4.379 125.593 121.223 -0.014 0.000 2.277 424 L HA 0.348 4.689 4.340 0.001 0.000 0.284 424 L C -0.486 176.377 176.870 -0.011 0.000 1.028 424 L CA -0.220 54.582 54.840 -0.063 0.000 0.835 424 L CB 0.699 42.650 42.059 -0.181 0.000 1.215 424 L HN 0.638 nan 8.230 nan 0.000 0.425 425 Q N 5.644 125.411 119.800 -0.055 0.000 2.245 425 Q HA 0.511 4.852 4.340 0.001 0.000 0.256 425 Q C -1.249 174.701 176.000 -0.083 0.000 0.942 425 Q CA -0.739 55.021 55.803 -0.072 0.000 0.896 425 Q CB 2.810 31.500 28.738 -0.080 0.000 1.272 425 Q HN 0.634 nan 8.270 nan 0.000 0.442 426 L N 2.217 123.391 121.223 -0.081 0.000 2.316 426 L HA 0.504 4.845 4.340 0.001 0.000 0.280 426 L C -0.409 176.406 176.870 -0.091 0.000 1.006 426 L CA -0.262 54.521 54.840 -0.095 0.000 0.836 426 L CB 1.161 43.174 42.059 -0.076 0.000 1.221 426 L HN 0.657 nan 8.230 nan 0.000 0.418 427 E N 3.620 123.766 120.200 -0.090 0.000 2.354 427 E HA 0.143 4.494 4.350 0.001 0.000 0.283 427 E C -1.315 175.243 176.600 -0.069 0.000 0.938 427 E CA -0.555 55.800 56.400 -0.076 0.000 0.777 427 E CB 1.627 31.284 29.700 -0.072 0.000 1.222 427 E HN 0.561 nan 8.360 nan 0.000 0.423 428 D N 3.716 124.082 120.400 -0.058 0.000 2.699 428 D HA -0.174 4.466 4.640 0.001 0.000 0.239 428 D C -0.398 175.870 176.300 -0.054 0.000 1.136 428 D CA 1.720 55.691 54.000 -0.049 0.000 0.668 428 D CB -0.861 39.911 40.800 -0.046 0.000 1.060 428 D HN 0.773 nan 8.370 nan 0.000 0.429 429 E N -2.280 117.886 120.200 -0.058 0.000 2.883 429 E HA -0.237 4.113 4.350 0.001 0.000 0.271 429 E C 0.210 176.765 176.600 -0.077 0.000 1.049 429 E CA 1.636 58.001 56.400 -0.059 0.000 0.817 429 E CB -1.368 28.308 29.700 -0.040 0.000 1.407 429 E HN 0.585 nan 8.360 nan 0.000 0.434 430 T N -1.293 113.205 114.554 -0.093 0.000 2.909 430 T HA 0.602 4.953 4.350 0.001 0.000 0.299 430 T C -1.156 173.458 174.700 -0.144 0.000 1.073 430 T CA -0.950 61.081 62.100 -0.116 0.000 0.999 430 T CB 1.405 70.214 68.868 -0.099 0.000 1.098 430 T HN 0.240 nan 8.240 nan 0.000 0.477 431 L N 4.149 125.260 121.223 -0.187 0.000 2.277 431 L HA 0.614 4.954 4.340 0.001 0.000 0.284 431 L C -0.350 176.409 176.870 -0.184 0.000 1.028 431 L CA -0.630 54.083 54.840 -0.212 0.000 0.835 431 L CB 0.439 42.308 42.059 -0.316 0.000 1.215 431 L HN 0.680 nan 8.230 nan 0.000 0.425 432 K N 5.724 126.044 120.400 -0.132 0.000 2.110 432 K HA 0.539 4.860 4.320 0.001 0.000 0.263 432 K C -1.087 175.484 176.600 -0.048 0.000 0.975 432 K CA -0.592 55.640 56.287 -0.091 0.000 0.895 432 K CB 1.853 34.311 32.500 -0.070 0.000 1.060 432 K HN 0.573 nan 8.250 nan 0.000 0.448 433 L N 3.194 124.428 121.223 0.018 0.000 2.294 433 L HA 0.399 4.740 4.340 0.001 0.000 0.283 433 L C -0.657 176.247 176.870 0.057 0.000 1.015 433 L CA -1.015 53.861 54.840 0.060 0.000 0.831 433 L CB 1.233 43.386 42.059 0.157 0.000 1.217 433 L HN 0.278 nan 8.230 nan 0.000 0.420 434 V N 2.334 122.266 119.914 0.030 0.000 2.667 434 V HA 0.283 4.403 4.120 0.001 0.000 0.308 434 V C -0.008 176.104 176.094 0.030 0.000 1.048 434 V CA -0.727 61.586 62.300 0.022 0.000 0.928 434 V CB 2.432 34.253 31.823 -0.002 0.000 1.004 434 V HN 0.684 nan 8.190 nan 0.000 0.444 435 E N 4.640 124.858 120.200 0.029 0.000 2.194 435 E HA 0.263 4.613 4.350 0.001 0.000 0.284 435 E C -1.805 174.807 176.600 0.020 0.000 1.035 435 E CA -1.711 54.707 56.400 0.031 0.000 0.836 435 E CB 1.721 31.439 29.700 0.029 0.000 1.070 435 E HN 0.387 nan 8.360 nan 0.000 0.401 436 P HA -0.281 nan 4.420 nan 0.000 0.214 436 P C 1.171 178.475 177.300 0.007 0.000 1.163 436 P CA 1.418 64.526 63.100 0.012 0.000 0.889 436 P CB 0.138 31.849 31.700 0.018 0.000 0.790 437 Q N 0.225 120.031 119.800 0.009 0.000 1.994 437 Q HA -0.103 4.238 4.340 0.001 0.000 0.198 437 Q C 2.142 178.145 176.000 0.004 0.000 0.976 437 Q CA 2.729 58.536 55.803 0.006 0.000 0.828 437 Q CB -1.739 27.004 28.738 0.008 0.000 0.894 437 Q HN 0.322 nan 8.270 nan 0.000 0.432 438 S N -0.038 115.667 115.700 0.008 0.000 2.436 438 S HA -0.065 4.405 4.470 0.001 0.000 0.228 438 S C 0.695 175.298 174.600 0.005 0.000 1.014 438 S CA 0.933 59.138 58.200 0.007 0.000 0.950 438 S CB 0.016 63.223 63.200 0.011 0.000 0.784 438 S HN 0.427 nan 8.310 nan 0.000 0.504 439 Q N -0.993 118.809 119.800 0.005 0.000 2.393 439 Q HA -0.120 4.221 4.340 0.001 0.000 0.211 439 Q C 0.225 176.228 176.000 0.004 0.000 0.653 439 Q CA 0.929 56.732 55.803 0.000 0.000 1.331 439 Q CB -2.556 26.179 28.738 -0.005 0.000 1.349 439 Q HN 0.868 nan 8.270 nan 0.000 0.824 440 A N 1.168 123.995 122.820 0.012 0.000 2.440 440 A HA 0.422 4.743 4.320 0.001 0.000 0.251 440 A C 0.413 178.011 177.584 0.023 0.000 1.089 440 A CA -0.292 51.755 52.037 0.017 0.000 0.779 440 A CB 0.229 19.242 19.000 0.021 0.000 1.022 440 A HN 0.238 nan 8.150 nan 0.000 0.492 441 L N 3.537 124.773 121.223 0.021 0.000 2.562 441 L HA 0.078 4.419 4.340 0.001 0.000 0.271 441 L C 0.731 177.634 176.870 0.054 0.000 1.167 441 L CA 0.415 55.273 54.840 0.029 0.000 0.917 441 L CB -0.238 41.831 42.059 0.017 0.000 1.187 441 L HN 0.754 nan 8.230 nan 0.000 0.482 442 L N 4.124 125.395 121.223 0.079 0.000 2.354 442 L HA 0.144 4.485 4.340 0.001 0.000 0.212 442 L C -0.264 176.721 176.870 0.191 0.000 1.091 442 L CA 0.166 55.073 54.840 0.111 0.000 0.828 442 L CB -0.149 41.977 42.059 0.111 0.000 0.973 442 L HN 0.767 nan 8.230 nan 0.000 0.461 443 H N -0.761 118.331 119.070 0.035 0.000 3.156 443 H HA 0.512 5.069 4.556 0.001 0.000 0.319 443 H C -1.298 174.043 175.328 0.021 0.000 1.067 443 H CA -0.702 55.369 56.048 0.038 0.000 1.417 443 H CB 1.035 30.832 29.762 0.059 0.000 2.050 443 H HN 0.025 nan 8.280 nan 0.000 0.473 444 A N 3.466 126.090 122.820 -0.327 0.000 2.325 444 A HA 0.668 4.989 4.320 0.001 0.000 0.333 444 A C -0.801 176.456 177.584 -0.544 0.000 1.155 444 A CA -0.629 51.210 52.037 -0.331 0.000 0.814 444 A CB 1.428 20.334 19.000 -0.157 0.000 1.206 444 A HN 0.566 nan 8.150 nan 0.000 0.482 445 Q N 1.549 121.134 119.800 -0.358 0.000 2.374 445 Q HA 0.429 4.769 4.340 0.001 0.000 0.250 445 Q C -2.922 172.973 176.000 -0.175 0.000 0.918 445 Q CA -1.770 53.868 55.803 -0.275 0.000 0.778 445 Q CB 1.876 30.451 28.738 -0.270 0.000 1.328 445 Q HN 0.401 nan 8.270 nan 0.000 0.445 446 P HA 0.010 nan 4.420 nan 0.000 0.257 446 P C 0.608 177.867 177.300 -0.067 0.000 1.189 446 P CA 0.444 63.499 63.100 -0.073 0.000 0.780 446 P CB 0.398 32.075 31.700 -0.038 0.000 0.772 447 I N 4.444 124.963 120.570 -0.085 0.000 2.113 447 I HA -0.323 3.848 4.170 0.001 0.000 0.242 447 I C 2.249 178.366 176.117 0.000 0.000 1.064 447 I CA 1.789 63.042 61.300 -0.078 0.000 1.320 447 I CB -0.517 37.422 38.000 -0.102 0.000 1.028 447 I HN 0.378 nan 8.210 nan 0.000 0.406 448 I N -0.710 119.865 120.570 0.009 0.000 2.657 448 I HA -0.218 3.953 4.170 0.001 0.000 0.261 448 I C 2.067 178.214 176.117 0.049 0.000 1.212 448 I CA 1.813 63.135 61.300 0.037 0.000 1.453 448 I CB -0.532 37.482 38.000 0.023 0.000 1.092 448 I HN 0.246 nan 8.210 nan 0.000 0.452 449 S N 0.444 116.169 115.700 0.042 0.000 2.582 449 S HA 0.417 4.887 4.470 0.001 0.000 0.234 449 S C 0.540 175.198 174.600 0.096 0.000 0.961 449 S CA -0.655 57.580 58.200 0.058 0.000 0.953 449 S CB -0.774 62.453 63.200 0.045 0.000 0.800 449 S HN 0.384 nan 8.310 nan 0.000 0.471 450 I N 2.906 123.550 120.570 0.123 0.000 2.452 450 I HA 0.253 4.424 4.170 0.001 0.000 0.287 450 I C 1.471 177.704 176.117 0.193 0.000 1.079 450 I CA -0.831 60.592 61.300 0.205 0.000 1.387 450 I CB 0.821 38.960 38.000 0.233 0.000 1.404 450 I HN 0.122 nan 8.210 nan 0.000 0.522 451 R N 5.226 125.826 120.500 0.168 0.000 2.052 451 R HA 0.090 4.431 4.340 0.001 0.000 0.226 451 R C 0.345 176.665 176.300 0.033 0.000 1.145 451 R CA 1.116 57.266 56.100 0.083 0.000 0.952 451 R CB -0.518 29.818 30.300 0.059 0.000 0.847 451 R HN 0.606 nan 8.270 nan 0.000 0.431 452 V N -3.132 116.819 119.914 0.062 0.000 3.181 452 V HA 0.716 4.837 4.120 0.001 0.000 0.308 452 V C -1.299 174.880 176.094 0.142 0.000 1.214 452 V CA -1.442 60.828 62.300 -0.050 0.000 1.053 452 V CB 2.147 33.902 31.823 -0.113 0.000 1.069 452 V HN 0.428 nan 8.190 nan 0.000 0.441 453 W N -0.054 121.284 121.300 0.063 0.000 3.205 453 W HA 1.053 5.713 4.660 0.001 0.000 0.336 453 W C -0.159 176.374 176.519 0.023 0.000 1.171 453 W CA -0.792 56.582 57.345 0.049 0.000 1.035 453 W CB 0.941 30.500 29.460 0.165 0.000 1.500 453 W HN 1.385 nan 8.180 nan 0.000 0.602 454 G N -0.279 108.716 108.800 0.324 0.000 2.355 454 G HA2 0.543 4.503 3.960 0.001 0.000 0.296 454 G HA3 0.543 4.503 3.960 0.001 0.000 0.296 454 G C -1.798 173.214 174.900 0.187 0.000 1.507 454 G CA -0.274 44.958 45.100 0.219 0.000 0.823 454 G HN 1.572 nan 8.290 nan 0.000 0.569 455 V N -0.843 119.190 119.914 0.198 0.000 2.667 455 V HA 0.970 5.090 4.120 0.001 0.000 0.308 455 V C 0.949 177.104 176.094 0.102 0.000 1.048 455 V CA -0.104 62.303 62.300 0.179 0.000 0.928 455 V CB 1.355 33.297 31.823 0.198 0.000 1.004 455 V HN 1.819 nan 8.190 nan 0.000 0.444 456 G N 1.850 110.702 108.800 0.087 0.000 2.630 456 G HA2 0.368 4.329 3.960 0.001 0.000 0.236 456 G HA3 0.368 4.329 3.960 0.001 0.000 0.236 456 G C 0.070 175.002 174.900 0.054 0.000 1.248 456 G CA -0.526 44.608 45.100 0.057 0.000 0.844 456 G HN 0.897 nan 8.290 nan 0.000 0.588 457 R N 0.764 121.287 120.500 0.038 0.000 2.989 457 R HA 0.308 4.648 4.340 0.001 0.000 0.340 457 R C -1.087 175.229 176.300 0.026 0.000 1.205 457 R CA -0.230 55.890 56.100 0.034 0.000 1.235 457 R CB 0.447 30.765 30.300 0.029 0.000 1.394 457 R HN 0.641 nan 8.270 nan 0.000 0.598 462 E N 1.146 121.376 120.200 0.049 0.000 2.516 462 E HA -0.018 4.332 4.350 0.001 0.000 0.199 462 E C 0.850 177.491 176.600 0.069 0.000 1.069 462 E CA 0.626 57.060 56.400 0.057 0.000 0.876 462 E CB 0.299 30.027 29.700 0.047 0.000 0.843 462 E HN 0.212 nan 8.360 nan 0.000 0.530 463 R N 0.287 120.831 120.500 0.074 0.000 2.508 463 R HA 0.119 4.460 4.340 0.001 0.000 0.300 463 R C -0.501 175.873 176.300 0.122 0.000 0.970 463 R CA -0.178 55.974 56.100 0.086 0.000 1.102 463 R CB 0.743 31.087 30.300 0.072 0.000 1.246 463 R HN -0.005 nan 8.270 nan 0.000 0.539 464 D N 0.911 121.386 120.400 0.126 0.000 2.249 464 D HA 0.111 4.751 4.640 0.001 0.000 0.246 464 D C -0.981 175.454 176.300 0.224 0.000 1.114 464 D CA 0.101 54.194 54.000 0.155 0.000 0.854 464 D CB 1.260 42.115 40.800 0.091 0.000 1.132 464 D HN -0.095 nan 8.370 nan 0.000 0.461 465 F N 1.690 121.728 119.950 0.146 0.000 2.508 465 F HA 0.599 5.127 4.527 0.001 0.000 0.325 465 F C -1.175 174.794 175.800 0.283 0.000 1.090 465 F CA -0.871 57.242 58.000 0.189 0.000 0.945 465 F CB 1.520 40.609 39.000 0.147 0.000 1.156 465 F HN 0.341 nan 8.300 nan 0.000 0.463 466 A N 5.040 127.305 122.820 -0.925 0.000 2.475 466 A HA 0.748 5.069 4.320 0.001 0.000 0.301 466 A C -2.167 175.059 177.584 -0.596 0.000 1.059 466 A CA -0.522 51.163 52.037 -0.587 0.000 0.710 466 A CB 1.103 19.954 19.000 -0.248 0.000 1.288 466 A HN 1.070 nan 8.150 nan 0.000 0.408 467 Y N -0.709 119.481 120.300 -0.182 0.000 2.588 467 Y HA 0.777 5.327 4.550 0.001 0.000 0.343 467 Y C -1.305 174.694 175.900 0.164 0.000 1.065 467 Y CA -1.547 56.601 58.100 0.080 0.000 1.038 467 Y CB 1.138 39.752 38.460 0.256 0.000 1.297 467 Y HN 0.491 nan 8.280 nan 0.000 0.467 468 V N 2.130 122.245 119.914 0.335 0.000 2.495 468 V HA 0.960 5.081 4.120 0.001 0.000 0.298 468 V C -0.312 175.984 176.094 0.336 0.000 1.031 468 V CA -0.287 62.124 62.300 0.184 0.000 0.871 468 V CB 0.758 32.629 31.823 0.080 0.000 0.988 468 V HN 1.195 nan 8.190 nan 0.000 0.432 469 A N 4.116 127.098 122.820 0.270 0.000 2.549 469 A HA 0.768 5.089 4.320 0.001 0.000 0.297 469 A C -0.662 177.008 177.584 0.143 0.000 1.061 469 A CA -0.848 51.356 52.037 0.277 0.000 0.690 469 A CB 1.594 20.869 19.000 0.459 0.000 1.287 469 A HN 0.764 nan 8.150 nan 0.000 0.402 470 R N 1.403 121.962 120.500 0.098 0.000 2.390 470 R HA 0.154 4.495 4.340 0.001 0.000 0.291 470 R C 0.109 176.446 176.300 0.063 0.000 1.070 470 R CA -0.350 55.775 56.100 0.042 0.000 1.014 470 R CB 0.522 30.838 30.300 0.028 0.000 1.007 470 R HN 0.951 nan 8.270 nan 0.000 0.466 475 Q N 1.123 120.904 119.800 -0.031 0.000 2.397 475 Q HA -0.226 4.115 4.340 0.001 0.000 0.253 475 Q C 0.257 176.226 176.000 -0.051 0.000 1.026 475 Q CA 1.308 57.093 55.803 -0.030 0.000 1.066 475 Q CB -1.599 27.129 28.738 -0.017 0.000 1.553 475 Q HN 0.785 nan 8.270 nan 0.000 0.538 476 M N -1.503 118.044 119.600 -0.087 0.000 2.318 476 M HA 0.524 5.004 4.480 0.001 0.000 0.347 476 M C -0.328 175.889 176.300 -0.137 0.000 1.175 476 M CA -0.707 54.521 55.300 -0.120 0.000 1.075 476 M CB 1.054 33.555 32.600 -0.165 0.000 1.614 476 M HN 0.002 nan 8.290 nan 0.000 0.456 477 L N 3.394 124.547 121.223 -0.117 0.000 2.410 477 L HA 0.346 4.687 4.340 0.001 0.000 0.273 477 L C -0.103 176.648 176.870 -0.199 0.000 1.152 477 L CA 0.175 54.950 54.840 -0.109 0.000 0.855 477 L CB 0.378 42.396 42.059 -0.068 0.000 1.129 477 L HN 0.801 nan 8.230 nan 0.000 0.463 478 K N 2.155 122.413 120.400 -0.237 0.000 2.375 478 K HA 0.486 4.807 4.320 0.001 0.000 0.249 478 K C -1.387 175.006 176.600 -0.344 0.000 0.942 478 K CA -0.568 55.472 56.287 -0.413 0.000 0.806 478 K CB 2.444 34.510 32.500 -0.722 0.000 1.227 478 K HN 0.537 nan 8.250 nan 0.000 0.430 479 C N 3.012 122.106 119.300 -0.343 0.000 2.301 479 C HA 0.486 4.947 4.460 0.001 0.000 0.323 479 C C -0.943 173.815 174.990 -0.386 0.000 1.265 479 C CA -0.613 58.236 59.018 -0.283 0.000 1.503 479 C CB -0.969 26.684 27.740 -0.145 0.000 2.195 479 C HN 0.834 nan 8.230 nan 0.000 0.477 480 H N 3.362 122.214 119.070 -0.362 0.000 2.517 480 H HA 0.567 5.124 4.556 0.001 0.000 0.317 480 H C -0.047 174.941 175.328 -0.567 0.000 1.080 480 H CA -0.197 55.571 56.048 -0.466 0.000 1.301 480 H CB 1.291 30.684 29.762 -0.616 0.000 1.425 480 H HN 0.551 nan 8.280 nan 0.000 0.471 481 V N 4.140 123.776 119.914 -0.462 0.000 2.630 481 V HA 0.442 4.563 4.120 0.001 0.000 0.305 481 V C -0.588 175.157 176.094 -0.581 0.000 1.046 481 V CA -0.802 61.267 62.300 -0.385 0.000 0.934 481 V CB 1.024 32.742 31.823 -0.174 0.000 1.003 481 V HN 0.546 nan 8.190 nan 0.000 0.451 482 F N 1.670 121.694 119.950 0.124 0.000 2.578 482 F HA 0.643 5.171 4.527 0.001 0.000 0.311 482 F C -0.019 175.863 175.800 0.136 0.000 1.094 482 F CA -0.737 57.358 58.000 0.159 0.000 0.923 482 F CB 2.042 41.196 39.000 0.256 0.000 1.230 482 F HN 0.353 nan 8.300 nan 0.000 0.450 483 R N 2.058 122.717 120.500 0.265 0.000 2.346 483 R HA 0.750 5.091 4.340 0.001 0.000 0.311 483 R C -1.410 175.000 176.300 0.183 0.000 0.983 483 R CA -0.248 55.963 56.100 0.184 0.000 0.880 483 R CB 0.736 31.105 30.300 0.114 0.000 1.100 483 R HN 0.858 nan 8.270 nan 0.000 0.453 484 C N 2.931 122.319 119.300 0.146 0.000 2.358 484 C HA 0.288 4.749 4.460 0.001 0.000 0.354 484 C C 1.474 176.515 174.990 0.084 0.000 1.183 484 C CA -0.725 58.354 59.018 0.101 0.000 2.150 484 C CB 1.472 29.236 27.740 0.040 0.000 2.361 484 C HN 0.909 nan 8.230 nan 0.000 0.535 485 E N 0.515 120.766 120.200 0.085 0.000 2.216 485 E HA 0.153 4.503 4.350 0.001 0.000 0.192 485 E C 0.867 177.511 176.600 0.073 0.000 0.988 485 E CA 0.617 57.062 56.400 0.075 0.000 0.834 485 E CB 0.121 29.865 29.700 0.073 0.000 0.772 485 E HN 0.822 nan 8.360 nan 0.000 0.479 486 A N 0.653 123.523 122.820 0.084 0.000 2.248 486 A HA 0.575 4.895 4.320 0.001 0.000 0.316 486 A C -2.465 175.144 177.584 0.042 0.000 1.101 486 A CA -1.610 50.474 52.037 0.079 0.000 0.875 486 A CB 0.106 19.194 19.000 0.146 0.000 1.207 486 A HN -0.039 nan 8.150 nan 0.000 0.504 487 P HA 0.205 nan 4.420 nan 0.000 0.267 487 P C 0.490 177.785 177.300 -0.009 0.000 1.209 487 P CA 0.579 63.696 63.100 0.029 0.000 0.763 487 P CB 0.830 32.551 31.700 0.035 0.000 0.816 488 A N 4.808 127.640 122.820 0.019 0.000 2.131 488 A HA -0.207 4.114 4.320 0.001 0.000 0.220 488 A C 1.937 179.531 177.584 0.017 0.000 1.158 488 A CA 1.370 53.416 52.037 0.016 0.000 0.665 488 A CB -0.904 18.204 19.000 0.181 0.000 0.795 488 A HN 0.594 nan 8.150 nan 0.000 0.460 489 K N -0.354 120.073 120.400 0.046 0.000 2.365 489 K HA -0.112 4.208 4.320 0.001 0.000 0.199 489 K C 1.024 177.631 176.600 0.011 0.000 1.045 489 K CA 1.132 57.464 56.287 0.075 0.000 0.962 489 K CB -0.216 32.333 32.500 0.083 0.000 0.759 489 K HN 0.344 nan 8.250 nan 0.000 0.469 490 N N 1.438 120.105 118.700 -0.054 0.000 2.188 490 N HA -0.080 4.661 4.740 0.001 0.000 0.184 490 N C 1.825 177.202 175.510 -0.221 0.000 1.018 490 N CA 1.061 54.075 53.050 -0.061 0.000 0.858 490 N CB -0.096 38.402 38.487 0.019 0.000 0.989 490 N HN 0.281 nan 8.380 nan 0.000 0.426 491 I N 0.856 121.090 120.570 -0.559 0.000 2.202 491 I HA -0.204 3.966 4.170 0.001 0.000 0.242 491 I C 2.325 178.114 176.117 -0.546 0.000 1.091 491 I CA 0.907 61.666 61.300 -0.902 0.000 1.368 491 I CB -0.425 36.696 38.000 -1.464 0.000 1.058 491 I HN 0.034 nan 8.210 nan 0.000 0.410 492 A N 0.771 123.441 122.820 -0.251 0.000 1.892 492 A HA -0.240 4.080 4.320 0.001 0.000 0.218 492 A C 2.393 180.074 177.584 0.162 0.000 1.188 492 A CA 2.712 54.790 52.037 0.068 0.000 0.631 492 A CB -1.234 18.023 19.000 0.428 0.000 0.822 492 A HN 0.412 nan 8.150 nan 0.000 0.447 493 T N 0.123 114.751 114.554 0.125 0.000 2.746 493 T HA -0.114 4.237 4.350 0.001 0.000 0.267 493 T C 2.245 177.004 174.700 0.099 0.000 1.039 493 T CA 1.704 63.895 62.100 0.152 0.000 1.142 493 T CB -0.340 68.576 68.868 0.081 0.000 0.866 493 T HN 0.518 nan 8.240 nan 0.000 0.444 494 S N 1.472 117.164 115.700 -0.014 0.000 2.368 494 S HA 0.056 4.527 4.470 0.001 0.000 0.224 494 S C 2.058 176.590 174.600 -0.113 0.000 1.029 494 S CA 0.782 58.962 58.200 -0.034 0.000 0.988 494 S CB -0.514 62.680 63.200 -0.011 0.000 0.838 494 S HN 0.353 nan 8.310 nan 0.000 0.462 495 L N 0.851 121.887 121.223 -0.312 0.000 2.127 495 L HA -0.188 4.152 4.340 0.001 0.000 0.211 495 L C 2.603 179.311 176.870 -0.271 0.000 1.089 495 L CA 1.273 55.784 54.840 -0.550 0.000 0.757 495 L CB -0.648 40.575 42.059 -1.393 0.000 0.899 495 L HN 0.437 nan 8.230 nan 0.000 0.434 496 H N -0.143 118.943 119.070 0.026 0.000 2.326 496 H HA -0.118 4.439 4.556 0.001 0.000 0.301 496 H C 2.169 177.567 175.328 0.116 0.000 1.081 496 H CA 1.367 57.562 56.048 0.244 0.000 1.334 496 H CB 0.196 30.123 29.762 0.275 0.000 1.385 496 H HN 0.423 nan 8.280 nan 0.000 0.504 497 E N 0.487 120.793 120.200 0.177 0.000 2.049 497 E HA -0.172 4.179 4.350 0.001 0.000 0.198 497 E C 2.406 179.041 176.600 0.059 0.000 1.007 497 E CA 1.180 57.638 56.400 0.098 0.000 0.809 497 E CB -0.112 29.620 29.700 0.054 0.000 0.749 497 E HN 0.377 nan 8.360 nan 0.000 0.450 498 I N 0.790 121.370 120.570 0.015 0.000 2.127 498 I HA -0.363 3.807 4.170 0.001 0.000 0.241 498 I C 2.687 178.815 176.117 0.019 0.000 1.075 498 I CA 0.979 62.275 61.300 -0.008 0.000 1.334 498 I CB -0.390 37.574 38.000 -0.059 0.000 1.040 498 I HN 0.247 nan 8.210 nan 0.000 0.405 499 C N 0.164 119.489 119.300 0.042 0.000 2.403 499 C HA -0.165 4.295 4.460 0.001 0.000 0.277 499 C C 3.181 178.222 174.990 0.085 0.000 1.248 499 C CA 1.403 60.470 59.018 0.082 0.000 1.762 499 C CB -1.099 26.736 27.740 0.157 0.000 2.014 499 C HN 0.527 nan 8.230 nan 0.000 0.486 500 S N 0.145 115.906 115.700 0.102 0.000 2.345 500 S HA -0.180 4.291 4.470 0.001 0.000 0.220 500 S C 1.905 176.539 174.600 0.056 0.000 1.031 500 S CA 1.121 59.376 58.200 0.090 0.000 0.996 500 S CB -0.345 62.918 63.200 0.105 0.000 0.882 500 S HN 0.656 nan 8.310 nan 0.000 0.445 501 K N 0.848 121.274 120.400 0.044 0.000 2.211 501 K HA -0.064 4.257 4.320 0.001 0.000 0.204 501 K C 1.861 178.473 176.600 0.020 0.000 1.047 501 K CA 0.982 57.284 56.287 0.026 0.000 0.935 501 K CB -0.237 32.273 32.500 0.016 0.000 0.728 501 K HN 0.346 nan 8.250 nan 0.000 0.452 502 I N 0.209 120.793 120.570 0.023 0.000 2.141 502 I HA -0.284 3.887 4.170 0.001 0.000 0.236 502 I C 2.560 178.691 176.117 0.023 0.000 1.071 502 I CA 1.049 62.361 61.300 0.019 0.000 1.345 502 I CB -0.230 37.782 38.000 0.018 0.000 1.066 502 I HN 0.181 nan 8.210 nan 0.000 0.406 503 M N 0.557 120.176 119.600 0.032 0.000 2.089 503 M HA -0.306 4.174 4.480 0.001 0.000 0.257 503 M C 2.369 178.685 176.300 0.025 0.000 1.071 503 M CA 2.375 57.693 55.300 0.031 0.000 1.096 503 M CB -0.317 32.307 32.600 0.040 0.000 1.330 503 M HN 0.416 nan 8.290 nan 0.000 0.403 504 A N -0.373 122.463 122.820 0.027 0.000 1.827 504 A HA -0.223 4.098 4.320 0.001 0.000 0.215 504 A C 1.550 179.143 177.584 0.015 0.000 1.212 504 A CA 1.584 53.634 52.037 0.021 0.000 0.624 504 A CB -1.006 18.007 19.000 0.022 0.000 0.853 504 A HN 0.546 nan 8.150 nan 0.000 0.450 505 E N 0.168 120.376 120.200 0.013 0.000 3.400 505 E HA 0.095 4.445 4.350 0.001 0.000 0.290 505 E C 0.556 177.161 176.600 0.009 0.000 1.464 505 E CA -0.225 56.180 56.400 0.009 0.000 1.555 505 E CB -0.363 29.341 29.700 0.006 0.000 1.262 505 E HN 0.551 nan 8.360 nan 0.000 0.452 506 L N 0.354 121.584 121.223 0.010 0.000 2.630 506 L HA 0.096 4.436 4.340 0.001 0.000 0.180 506 L C 0.734 177.609 176.870 0.008 0.000 1.221 506 L CA 0.014 54.859 54.840 0.009 0.000 0.853 506 L CB -0.282 41.783 42.059 0.011 0.000 1.172 506 L HN 0.165 nan 8.230 nan 0.000 0.508 507 E N 0.000 120.205 120.200 0.008 0.000 2.725 507 E HA 0.000 4.351 4.350 0.001 0.000 0.291 507 E CA 0.000 56.404 56.400 0.007 0.000 0.976 507 E CB 0.000 29.704 29.700 0.007 0.000 0.812 507 E HN 0.000 nan 8.360 nan 0.000 0.440