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 1fvu_1_B DATA FIRST_RESID 401 DATA SEQUENCE DcPPDWSSYE GHcYRFFKEW MHWDDAEEFc TEQQTGAHLV SFQSKEEADF DATA SEQUENCE VRSLTSEMLK GDVVWIGLSD VWNKCRFEWT DGMEFDYXXX XLIAEYEcVA DATA SEQUENCE SKPTNNKWWI IPcTRFKNFV cEFQA 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 401 D HA 0.000 nan 4.640 nan 0.000 0.175 401 D C 0.000 176.334 176.300 0.056 0.000 2.045 401 D CA 0.000 54.029 54.000 0.049 0.000 0.868 401 D CB 0.000 40.823 40.800 0.038 0.000 0.688 402 c N 1.325 119.972 118.600 0.079 0.000 2.705 402 c HA 0.317 4.889 4.570 0.002 0.000 0.382 402 c C -1.337 172.816 174.090 0.104 0.000 1.322 402 c CA -0.721 55.660 56.329 0.087 0.000 2.290 402 c CB -0.317 42.293 42.510 0.167 0.000 2.650 402 c HN 0.395 nan 8.230 nan 0.000 0.695 403 P HA 0.164 nan 4.420 nan 0.000 0.272 403 P C -2.556 174.882 177.300 0.229 0.000 1.248 403 P CA -0.586 62.531 63.100 0.029 0.000 0.799 403 P CB -0.456 31.118 31.700 -0.209 0.000 0.997 404 P HA -0.106 nan 4.420 nan 0.000 0.260 404 P C -0.078 177.422 177.300 0.333 0.000 1.172 404 P CA 1.221 64.460 63.100 0.232 0.000 0.760 404 P CB -0.108 31.694 31.700 0.169 0.000 0.773 405 D N -0.560 119.977 120.400 0.228 0.000 2.946 405 D HA -0.167 4.475 4.640 0.002 0.000 0.202 405 D C -0.452 175.932 176.300 0.140 0.000 1.068 405 D CA 1.101 55.185 54.000 0.140 0.000 1.011 405 D CB -1.320 39.505 40.800 0.041 0.000 1.105 405 D HN 0.386 nan 8.370 nan 0.000 0.425 406 W N 1.367 122.715 121.300 0.081 0.000 2.313 406 W HA 0.487 5.149 4.660 0.003 0.000 0.328 406 W C 0.756 177.358 176.519 0.139 0.000 1.197 406 W CA -0.088 57.327 57.345 0.116 0.000 1.235 406 W CB 0.938 30.494 29.460 0.160 0.000 1.158 406 W HN -0.323 nan 8.180 nan 0.000 0.578 407 S N 1.224 117.168 115.700 0.407 0.000 2.509 407 S HA 0.541 5.013 4.470 0.002 0.000 0.297 407 S C -0.447 174.445 174.600 0.485 0.000 1.118 407 S CA -0.841 57.603 58.200 0.406 0.000 1.074 407 S CB 1.271 64.714 63.200 0.404 0.000 1.038 407 S HN 0.307 nan 8.310 nan 0.000 0.498 408 S N 2.083 117.988 115.700 0.342 0.000 2.554 408 S HA 0.605 5.077 4.470 0.002 0.000 0.278 408 S C -1.198 173.444 174.600 0.069 0.000 1.242 408 S CA -0.485 57.851 58.200 0.227 0.000 1.051 408 S CB 0.545 63.819 63.200 0.123 0.000 0.986 408 S HN 0.654 nan 8.310 nan 0.000 0.502 409 Y N 1.074 121.290 120.300 -0.140 0.000 2.313 409 Y HA 0.197 4.748 4.550 0.003 0.000 0.320 409 Y C -0.389 175.442 175.900 -0.115 0.000 1.171 409 Y CA -0.815 57.005 58.100 -0.466 0.000 1.093 409 Y CB 0.504 38.195 38.460 -1.281 0.000 1.224 409 Y HN 0.897 nan 8.280 nan 0.000 0.421 410 E N 4.557 124.396 120.200 -0.602 0.000 2.165 410 E HA -0.312 4.039 4.350 0.002 0.000 0.203 410 E C 1.165 177.743 176.600 -0.037 0.000 1.335 410 E CA 1.314 57.478 56.400 -0.393 0.000 0.708 410 E CB -1.209 28.136 29.700 -0.592 0.000 1.105 410 E HN 1.302 nan 8.360 nan 0.000 0.346 411 G N -0.448 108.362 108.800 0.018 0.000 2.383 411 G HA2 -0.339 3.622 3.960 0.002 0.000 0.229 411 G HA3 -0.339 3.622 3.960 0.002 0.000 0.229 411 G C 0.207 175.166 174.900 0.098 0.000 1.089 411 G CA 0.518 45.666 45.100 0.081 0.000 0.640 411 G HN 0.479 nan 8.290 nan 0.000 0.510 412 H N 0.176 119.237 119.070 -0.015 0.000 2.603 412 H HA 0.657 5.214 4.556 0.003 0.000 0.370 412 H C 0.463 175.723 175.328 -0.114 0.000 1.225 412 H CA 0.045 56.024 56.048 -0.116 0.000 1.410 412 H CB 0.815 30.508 29.762 -0.114 0.000 1.495 412 H HN 0.419 nan 8.280 nan 0.000 0.602 413 c N 2.402 120.791 118.600 -0.351 0.000 2.382 413 c HA 0.533 5.105 4.570 0.002 0.000 0.327 413 c C -0.806 173.330 174.090 0.076 0.000 1.250 413 c CA -0.626 55.609 56.329 -0.156 0.000 1.707 413 c CB -0.774 41.290 42.510 -0.744 0.000 2.272 413 c HN 0.609 nan 8.230 nan 0.000 0.506 414 Y N 0.818 121.403 120.300 0.475 0.000 2.576 414 Y HA 0.787 5.339 4.550 0.002 0.000 0.346 414 Y C 0.185 176.110 175.900 0.042 0.000 1.018 414 Y CA -1.049 57.282 58.100 0.385 0.000 1.050 414 Y CB 1.266 39.950 38.460 0.374 0.000 1.280 414 Y HN 0.582 nan 8.280 nan 0.000 0.474 415 R N 1.851 122.249 120.500 -0.171 0.000 2.560 415 R HA 0.346 4.688 4.340 0.002 0.000 0.267 415 R C -2.234 173.751 176.300 -0.524 0.000 1.150 415 R CA -0.617 55.073 56.100 -0.684 0.000 0.997 415 R CB 1.170 30.369 30.300 -1.836 0.000 1.250 415 R HN 0.646 nan 8.270 nan 0.000 0.433 416 F N 5.227 124.834 119.950 -0.573 0.000 2.410 416 F HA 0.498 5.027 4.527 0.002 0.000 0.348 416 F C -1.451 173.891 175.800 -0.764 0.000 1.106 416 F CA -0.221 57.493 58.000 -0.477 0.000 1.163 416 F CB 0.551 39.343 39.000 -0.346 0.000 1.129 416 F HN 0.382 nan 8.300 nan 0.000 0.516 417 F N 5.539 124.589 119.950 -1.499 0.000 2.426 417 F HA 0.333 4.861 4.527 0.002 0.000 0.348 417 F C 0.553 175.306 175.800 -1.745 0.000 1.124 417 F CA -0.823 56.332 58.000 -1.408 0.000 1.008 417 F CB 1.721 39.844 39.000 -1.462 0.000 1.139 417 F HN 0.437 nan 8.300 nan 0.000 0.452 418 K N 3.473 123.288 120.400 -0.976 0.000 3.173 418 K HA 0.177 4.499 4.320 0.002 0.000 0.255 418 K C -0.489 175.679 176.600 -0.721 0.000 1.235 418 K CA 0.156 55.952 56.287 -0.819 0.000 1.250 418 K CB -0.050 32.270 32.500 -0.300 0.000 1.382 418 K HN 0.695 nan 8.250 nan 0.000 0.421 419 E N -0.005 119.752 120.200 -0.738 0.000 2.221 419 E HA 0.227 4.578 4.350 0.002 0.000 0.268 419 E C -0.951 175.461 176.600 -0.312 0.000 0.933 419 E CA -0.811 55.385 56.400 -0.340 0.000 0.809 419 E CB 1.331 30.853 29.700 -0.298 0.000 1.190 419 E HN 0.231 nan 8.360 nan 0.000 0.406 420 W N 3.589 124.918 121.300 0.048 0.000 2.291 420 W HA 0.387 5.048 4.660 0.002 0.000 0.312 420 W C -0.399 176.309 176.519 0.316 0.000 1.061 420 W CA -0.350 57.102 57.345 0.179 0.000 1.296 420 W CB 0.759 30.294 29.460 0.123 0.000 1.223 420 W HN 0.309 nan 8.180 nan 0.000 0.421 421 M N 2.118 122.006 119.600 0.480 0.000 2.550 421 M HA 0.181 4.662 4.480 0.002 0.000 0.292 421 M C -0.167 176.278 176.300 0.241 0.000 1.221 421 M CA -1.001 54.478 55.300 0.298 0.000 0.873 421 M CB 2.756 35.296 32.600 -0.100 0.000 1.727 421 M HN 0.386 nan 8.290 nan 0.000 0.459 422 H N -1.716 117.329 119.070 -0.042 0.000 2.597 422 H HA 0.114 4.671 4.556 0.002 0.000 0.370 422 H C 0.443 175.672 175.328 -0.166 0.000 1.281 422 H CA -0.463 55.514 56.048 -0.118 0.000 1.422 422 H CB 0.347 29.873 29.762 -0.393 0.000 1.524 422 H HN 0.811 nan 8.280 nan 0.000 0.607 423 W N 1.174 122.200 121.300 -0.456 0.000 2.317 423 W HA -0.241 4.420 4.660 0.002 0.000 0.318 423 W C 1.444 177.701 176.519 -0.436 0.000 1.227 423 W CA 2.241 58.975 57.345 -1.018 0.000 1.269 423 W CB -0.089 28.596 29.460 -1.293 0.000 1.155 423 W HN 0.716 nan 8.180 nan 0.000 0.484 424 D N -0.184 120.383 120.400 0.279 0.000 2.144 424 D HA -0.196 4.446 4.640 0.002 0.000 0.199 424 D C 1.544 177.795 176.300 -0.080 0.000 0.984 424 D CA 1.825 55.947 54.000 0.204 0.000 0.834 424 D CB -0.576 40.409 40.800 0.309 0.000 0.955 424 D HN 0.219 nan 8.370 nan 0.000 0.465 425 D N 0.311 120.618 120.400 -0.156 0.000 2.149 425 D HA -0.030 4.612 4.640 0.002 0.000 0.201 425 D C 2.033 178.058 176.300 -0.459 0.000 0.972 425 D CA 0.951 54.742 54.000 -0.348 0.000 0.835 425 D CB -0.166 40.250 40.800 -0.640 0.000 0.966 425 D HN 0.103 nan 8.370 nan 0.000 0.476 426 A N 0.720 123.107 122.820 -0.721 0.000 1.873 426 A HA -0.183 4.139 4.320 0.002 0.000 0.215 426 A C 2.125 179.157 177.584 -0.920 0.000 1.186 426 A CA 1.857 53.163 52.037 -1.218 0.000 0.616 426 A CB -0.524 17.589 19.000 -1.478 0.000 0.823 426 A HN 0.169 nan 8.150 nan 0.000 0.442 427 E N 0.388 120.031 120.200 -0.927 0.000 2.051 427 E HA -0.229 4.123 4.350 0.002 0.000 0.192 427 E C 1.939 178.317 176.600 -0.370 0.000 0.991 427 E CA 1.911 57.874 56.400 -0.729 0.000 0.799 427 E CB -0.402 28.672 29.700 -1.044 0.000 0.748 427 E HN 0.665 nan 8.360 nan 0.000 0.449 428 E N -0.990 119.033 120.200 -0.296 0.000 2.058 428 E HA -0.220 4.132 4.350 0.002 0.000 0.194 428 E C 1.975 178.485 176.600 -0.150 0.000 0.997 428 E CA 1.297 57.598 56.400 -0.165 0.000 0.801 428 E CB -0.392 29.246 29.700 -0.103 0.000 0.746 428 E HN 0.411 nan 8.360 nan 0.000 0.450 429 F N 0.929 120.688 119.950 -0.319 0.000 2.126 429 F HA -0.294 4.235 4.527 0.003 0.000 0.299 429 F C 2.377 178.034 175.800 -0.239 0.000 1.096 429 F CA 1.651 59.483 58.000 -0.279 0.000 1.255 429 F CB -0.405 38.392 39.000 -0.338 0.000 0.997 429 F HN 0.163 nan 8.300 nan 0.000 0.479 430 c N 0.188 118.738 118.600 -0.083 0.000 2.413 430 c HA -0.218 4.354 4.570 0.002 0.000 0.276 430 c C 2.981 176.984 174.090 -0.145 0.000 1.236 430 c CA 1.901 58.209 56.329 -0.035 0.000 1.735 430 c CB -1.615 40.918 42.510 0.038 0.000 2.031 430 c HN 0.713 nan 8.230 nan 0.000 0.474 431 T N -0.530 113.896 114.554 -0.213 0.000 2.929 431 T HA -0.170 4.181 4.350 0.002 0.000 0.271 431 T C 1.274 175.822 174.700 -0.254 0.000 1.085 431 T CA 1.752 63.691 62.100 -0.267 0.000 1.125 431 T CB -0.496 68.230 68.868 -0.237 0.000 0.874 431 T HN 0.707 nan 8.240 nan 0.000 0.494 432 E N 0.240 120.270 120.200 -0.284 0.000 2.385 432 E HA 0.006 4.357 4.350 0.002 0.000 0.194 432 E C 2.415 178.826 176.600 -0.314 0.000 1.013 432 E CA 0.204 56.427 56.400 -0.295 0.000 0.866 432 E CB 0.064 29.571 29.700 -0.323 0.000 0.832 432 E HN 0.480 nan 8.360 nan 0.000 0.500 433 Q N 0.169 119.776 119.800 -0.322 0.000 2.096 433 Q HA 0.057 4.398 4.340 0.002 0.000 0.197 433 Q C 0.609 176.497 176.000 -0.188 0.000 0.964 433 Q CA 1.024 56.722 55.803 -0.175 0.000 0.838 433 Q CB 0.354 29.147 28.738 0.092 0.000 0.906 433 Q HN 0.133 nan 8.270 nan 0.000 0.444 434 Q N -0.378 119.237 119.800 -0.308 0.000 2.340 434 Q HA 0.272 4.613 4.340 0.002 0.000 0.276 434 Q C -1.086 174.598 176.000 -0.527 0.000 1.048 434 Q CA -0.205 55.256 55.803 -0.570 0.000 0.832 434 Q CB 2.053 30.092 28.738 -1.164 0.000 1.373 434 Q HN -0.005 nan 8.270 nan 0.000 0.409 435 T N 0.996 115.263 114.554 -0.478 0.000 2.831 435 T HA 0.265 4.617 4.350 0.002 0.000 0.291 435 T C 1.091 175.580 174.700 -0.352 0.000 0.981 435 T CA 1.663 63.555 62.100 -0.347 0.000 1.174 435 T CB -0.077 68.632 68.868 -0.265 0.000 0.929 435 T HN 0.848 nan 8.240 nan 0.000 0.532 436 G N 2.236 110.872 108.800 -0.272 0.000 2.159 436 G HA2 -0.067 3.895 3.960 0.002 0.000 0.256 436 G HA3 -0.067 3.895 3.960 0.002 0.000 0.256 436 G C 0.231 175.002 174.900 -0.215 0.000 0.977 436 G CA -0.110 44.873 45.100 -0.194 0.000 0.652 436 G HN 1.141 nan 8.290 nan 0.000 0.531 437 A N 0.184 122.820 122.820 -0.306 0.000 2.302 437 A HA 0.829 5.151 4.320 0.002 0.000 0.285 437 A C 0.308 177.665 177.584 -0.379 0.000 1.105 437 A CA -0.044 51.926 52.037 -0.113 0.000 0.816 437 A CB 0.702 19.716 19.000 0.024 0.000 1.067 437 A HN 0.579 nan 8.150 nan 0.000 0.489 438 H N -0.313 118.828 119.070 0.119 0.000 2.933 438 H HA 0.359 4.917 4.556 0.002 0.000 0.310 438 H C -0.847 174.518 175.328 0.062 0.000 1.351 438 H CA -0.652 55.419 56.048 0.039 0.000 1.137 438 H CB 0.800 30.580 29.762 0.031 0.000 1.853 438 H HN 0.560 nan 8.280 nan 0.000 0.539 439 L N 1.113 122.401 121.223 0.109 0.000 2.467 439 L HA 0.041 4.382 4.340 0.002 0.000 0.270 439 L C 0.911 177.840 176.870 0.099 0.000 1.205 439 L CA -0.180 54.691 54.840 0.051 0.000 0.828 439 L CB 0.592 42.574 42.059 -0.129 0.000 1.101 439 L HN 0.211 nan 8.230 nan 0.000 0.479 440 V N 2.453 122.422 119.914 0.091 0.000 2.901 440 V HA 0.058 4.179 4.120 0.002 0.000 0.307 440 V C 0.320 176.319 176.094 -0.159 0.000 1.084 440 V CA 0.102 62.425 62.300 0.037 0.000 1.184 440 V CB 1.350 33.207 31.823 0.057 0.000 0.941 440 V HN 0.884 nan 8.190 nan 0.000 0.493 441 S N 6.668 122.324 115.700 -0.074 0.000 2.502 441 S HA 0.636 5.108 4.470 0.002 0.000 0.304 441 S C -0.963 173.679 174.600 0.071 0.000 1.097 441 S CA -0.652 57.496 58.200 -0.086 0.000 1.045 441 S CB 1.263 64.490 63.200 0.046 0.000 1.019 441 S HN 0.505 nan 8.310 nan 0.000 0.481 442 F N 2.236 122.303 119.950 0.194 0.000 2.385 442 F HA 0.360 4.888 4.527 0.002 0.000 0.360 442 F C 1.369 177.323 175.800 0.257 0.000 1.122 442 F CA -0.898 57.262 58.000 0.267 0.000 1.090 442 F CB 1.605 40.847 39.000 0.402 0.000 1.150 442 F HN 0.558 nan 8.300 nan 0.000 0.472 443 Q N 1.599 121.632 119.800 0.387 0.000 2.356 443 Q HA 0.124 4.465 4.340 0.002 0.000 0.205 443 Q C 0.147 176.265 176.000 0.198 0.000 0.901 443 Q CA 0.102 56.054 55.803 0.249 0.000 0.938 443 Q CB 0.798 29.642 28.738 0.177 0.000 1.081 443 Q HN 0.686 nan 8.270 nan 0.000 0.517 444 S N -1.763 114.062 115.700 0.209 0.000 2.636 444 S HA 0.376 4.847 4.470 0.002 0.000 0.268 444 S C 0.260 174.896 174.600 0.059 0.000 1.159 444 S CA -0.848 57.422 58.200 0.117 0.000 0.815 444 S CB 1.977 65.237 63.200 0.100 0.000 1.130 444 S HN -0.052 nan 8.310 nan 0.000 0.471 445 K N 0.231 120.633 120.400 0.004 0.000 2.155 445 K HA -0.020 4.301 4.320 0.002 0.000 0.203 445 K C 1.278 177.836 176.600 -0.071 0.000 1.052 445 K CA 1.500 57.752 56.287 -0.060 0.000 0.948 445 K CB -0.310 32.156 32.500 -0.056 0.000 0.728 445 K HN 0.640 nan 8.250 nan 0.000 0.448 446 E N 0.994 121.194 120.200 -0.001 0.000 2.085 446 E HA -0.210 4.141 4.350 0.002 0.000 0.194 446 E C 1.751 178.340 176.600 -0.018 0.000 0.994 446 E CA 1.450 57.870 56.400 0.034 0.000 0.801 446 E CB -0.049 29.730 29.700 0.132 0.000 0.743 446 E HN 0.386 nan 8.360 nan 0.000 0.453 447 E N 0.017 120.243 120.200 0.044 0.000 2.110 447 E HA -0.204 4.148 4.350 0.002 0.000 0.193 447 E C 1.915 178.382 176.600 -0.221 0.000 0.988 447 E CA 1.034 57.434 56.400 -0.001 0.000 0.804 447 E CB -0.087 29.771 29.700 0.265 0.000 0.745 447 E HN 0.270 nan 8.360 nan 0.000 0.458 448 A N 1.094 123.656 122.820 -0.431 0.000 1.898 448 A HA -0.185 4.136 4.320 0.002 0.000 0.216 448 A C 1.781 179.132 177.584 -0.389 0.000 1.181 448 A CA 1.678 53.234 52.037 -0.801 0.000 0.620 448 A CB -0.429 18.083 19.000 -0.815 0.000 0.819 448 A HN 0.238 nan 8.150 nan 0.000 0.442 449 D N -1.039 119.208 120.400 -0.255 0.000 2.149 449 D HA -0.142 4.500 4.640 0.002 0.000 0.198 449 D C 1.550 177.719 176.300 -0.219 0.000 0.990 449 D CA 1.234 55.123 54.000 -0.185 0.000 0.839 449 D CB -0.385 40.348 40.800 -0.111 0.000 0.948 449 D HN 0.475 nan 8.370 nan 0.000 0.460 450 F N 1.205 120.883 119.950 -0.453 0.000 2.113 450 F HA -0.170 4.358 4.527 0.003 0.000 0.297 450 F C 2.170 177.715 175.800 -0.424 0.000 1.103 450 F CA 0.926 58.585 58.000 -0.567 0.000 1.248 450 F CB -0.411 37.870 39.000 -1.199 0.000 0.999 450 F HN -0.212 nan 8.300 nan 0.000 0.475 451 V N 1.583 121.236 119.914 -0.435 0.000 2.392 451 V HA -0.319 3.803 4.120 0.002 0.000 0.249 451 V C 2.640 178.550 176.094 -0.307 0.000 1.059 451 V CA 2.184 64.294 62.300 -0.316 0.000 1.051 451 V CB -0.933 30.965 31.823 0.125 0.000 0.658 451 V HN 0.370 nan 8.190 nan 0.000 0.455 452 R N 0.952 121.291 120.500 -0.268 0.000 2.139 452 R HA -0.194 4.148 4.340 0.002 0.000 0.243 452 R C 2.337 178.458 176.300 -0.299 0.000 1.145 452 R CA 1.929 57.893 56.100 -0.228 0.000 0.976 452 R CB -0.322 29.870 30.300 -0.180 0.000 0.866 452 R HN 0.687 nan 8.270 nan 0.000 0.449 453 S N -0.324 115.141 115.700 -0.391 0.000 2.555 453 S HA -0.005 4.466 4.470 0.002 0.000 0.230 453 S C 1.720 176.079 174.600 -0.403 0.000 0.978 453 S CA 0.402 58.374 58.200 -0.380 0.000 0.934 453 S CB -0.042 62.910 63.200 -0.413 0.000 0.766 453 S HN 0.382 nan 8.310 nan 0.000 0.533 454 L N 1.386 122.343 121.223 -0.443 0.000 2.554 454 L HA 0.186 4.527 4.340 0.002 0.000 0.225 454 L C 2.163 178.695 176.870 -0.564 0.000 1.104 454 L CA 0.808 55.412 54.840 -0.394 0.000 0.866 454 L CB -0.388 41.491 42.059 -0.301 0.000 1.047 454 L HN 0.461 nan 8.230 nan 0.000 0.468 455 T N -4.056 110.107 114.554 -0.650 0.000 3.122 455 T HA 0.009 4.360 4.350 0.002 0.000 0.250 455 T C 1.861 176.107 174.700 -0.757 0.000 1.067 455 T CA 0.433 61.896 62.100 -1.062 0.000 0.966 455 T CB -0.033 68.426 68.868 -0.681 0.000 1.002 455 T HN 0.305 nan 8.240 nan 0.000 0.542 456 S N 2.346 117.755 115.700 -0.486 0.000 2.392 456 S HA -0.207 4.265 4.470 0.002 0.000 0.232 456 S C 1.652 176.098 174.600 -0.256 0.000 1.041 456 S CA 1.013 59.031 58.200 -0.303 0.000 1.026 456 S CB -0.510 62.560 63.200 -0.216 0.000 0.845 456 S HN 0.502 nan 8.310 nan 0.000 0.465 457 E N 1.773 121.797 120.200 -0.293 0.000 2.516 457 E HA 0.111 4.462 4.350 0.002 0.000 0.199 457 E C 0.973 177.549 176.600 -0.039 0.000 1.069 457 E CA 0.180 56.512 56.400 -0.113 0.000 0.876 457 E CB -0.568 29.131 29.700 -0.001 0.000 0.843 457 E HN 0.894 nan 8.360 nan 0.000 0.530 458 M N -0.537 118.972 119.600 -0.152 0.000 2.227 458 M HA 0.243 4.724 4.480 0.002 0.000 0.316 458 M C 0.151 176.467 176.300 0.026 0.000 1.144 458 M CA -0.857 54.439 55.300 -0.007 0.000 1.121 458 M CB 0.784 33.337 32.600 -0.078 0.000 1.440 458 M HN -0.131 nan 8.290 nan 0.000 0.473 459 L N 2.586 123.871 121.223 0.102 0.000 2.477 459 L HA 0.228 4.569 4.340 0.002 0.000 0.272 459 L C -0.124 176.759 176.870 0.021 0.000 1.157 459 L CA 0.455 55.347 54.840 0.087 0.000 0.889 459 L CB -0.003 42.141 42.059 0.141 0.000 1.158 459 L HN 0.731 nan 8.230 nan 0.000 0.473 460 K N 4.139 124.537 120.400 -0.002 0.000 2.484 460 K HA 0.391 4.712 4.320 0.002 0.000 0.280 460 K C 1.062 177.646 176.600 -0.026 0.000 1.013 460 K CA 1.279 57.552 56.287 -0.024 0.000 1.029 460 K CB 0.211 32.695 32.500 -0.026 0.000 0.902 460 K HN 0.857 nan 8.250 nan 0.000 0.481 461 G N 2.414 111.192 108.800 -0.038 0.000 2.217 461 G HA2 -0.266 3.696 3.960 0.002 0.000 0.246 461 G HA3 -0.266 3.696 3.960 0.002 0.000 0.246 461 G C 0.212 175.062 174.900 -0.083 0.000 0.990 461 G CA 0.255 45.322 45.100 -0.056 0.000 0.627 461 G HN 0.680 nan 8.290 nan 0.000 0.522 462 D N -0.003 120.364 120.400 -0.056 0.000 2.478 462 D HA 0.637 5.278 4.640 0.002 0.000 0.269 462 D C 0.945 177.202 176.300 -0.073 0.000 1.232 462 D CA 0.586 54.547 54.000 -0.065 0.000 1.059 462 D CB 1.572 42.373 40.800 0.002 0.000 1.104 462 D HN 0.940 nan 8.370 nan 0.000 0.566 463 V N -1.753 118.107 119.914 -0.091 0.000 3.074 463 V HA 0.789 4.910 4.120 0.002 0.000 0.314 463 V C -0.266 175.778 176.094 -0.084 0.000 1.117 463 V CA -0.960 61.303 62.300 -0.061 0.000 1.014 463 V CB 1.363 33.147 31.823 -0.066 0.000 1.057 463 V HN 0.398 nan 8.190 nan 0.000 0.438 464 V N -1.972 117.941 119.914 -0.001 0.000 2.680 464 V HA 0.651 4.772 4.120 0.002 0.000 0.309 464 V C -0.574 175.590 176.094 0.116 0.000 1.052 464 V CA -0.974 61.349 62.300 0.038 0.000 0.908 464 V CB 1.431 33.367 31.823 0.188 0.000 1.001 464 V HN 1.028 nan 8.190 nan 0.000 0.431 465 W N 3.813 125.203 121.300 0.151 0.000 2.210 465 W HA 0.570 5.233 4.660 0.004 0.000 0.330 465 W C 0.396 176.951 176.519 0.059 0.000 1.334 465 W CA -0.456 56.966 57.345 0.128 0.000 1.227 465 W CB 0.789 30.280 29.460 0.051 0.000 1.178 465 W HN 0.789 nan 8.180 nan 0.000 0.560 466 I N -0.259 120.512 120.570 0.335 0.000 3.206 466 I HA 0.712 4.883 4.170 0.002 0.000 0.313 466 I C 0.950 177.154 176.117 0.146 0.000 1.103 466 I CA -1.416 59.895 61.300 0.017 0.000 0.985 466 I CB 1.507 39.279 38.000 -0.380 0.000 1.240 466 I HN 0.497 nan 8.210 nan 0.000 0.464 467 G N 3.029 111.836 108.800 0.012 0.000 3.324 467 G HA2 0.335 4.296 3.960 0.002 0.000 0.232 467 G HA3 0.335 4.296 3.960 0.002 0.000 0.232 467 G C -0.159 174.827 174.900 0.144 0.000 1.213 467 G CA 0.017 45.216 45.100 0.164 0.000 1.637 467 G HN 0.384 nan 8.290 nan 0.000 0.572 468 L N 1.212 122.464 121.223 0.049 0.000 2.376 468 L HA 0.548 4.890 4.340 0.002 0.000 0.275 468 L C -0.110 176.375 176.870 -0.641 0.000 0.987 468 L CA -0.640 54.065 54.840 -0.224 0.000 0.828 468 L CB 2.307 44.233 42.059 -0.223 0.000 1.249 468 L HN 0.224 nan 8.230 nan 0.000 0.409 469 S N -0.048 115.132 115.700 -0.866 0.000 2.627 469 S HA 0.480 4.952 4.470 0.002 0.000 0.283 469 S C -0.342 173.736 174.600 -0.871 0.000 1.127 469 S CA -0.725 56.678 58.200 -1.327 0.000 0.863 469 S CB 1.971 63.852 63.200 -2.199 0.000 1.121 469 S HN 0.699 nan 8.310 nan 0.000 0.479 470 D N 0.292 120.096 120.400 -0.993 0.000 2.704 470 D HA -0.140 4.501 4.640 0.002 0.000 0.232 470 D C 0.972 176.990 176.300 -0.469 0.000 1.183 470 D CA 0.943 54.531 54.000 -0.686 0.000 0.647 470 D CB -1.316 39.273 40.800 -0.352 0.000 1.013 470 D HN 1.119 nan 8.370 nan 0.000 0.415 471 V N -2.943 116.584 119.914 -0.645 0.000 3.078 471 V HA -0.038 4.083 4.120 0.002 0.000 0.265 471 V C 1.889 177.623 176.094 -0.601 0.000 1.122 471 V CA 1.505 63.389 62.300 -0.693 0.000 1.141 471 V CB -0.836 30.414 31.823 -0.955 0.000 0.735 471 V HN 0.451 nan 8.190 nan 0.000 0.498 472 W N -0.560 120.704 121.300 -0.059 0.000 2.735 472 W HA 0.316 4.977 4.660 0.002 0.000 0.264 472 W C 1.947 178.543 176.519 0.129 0.000 1.233 472 W CA -0.155 57.205 57.345 0.025 0.000 1.408 472 W CB -0.056 29.435 29.460 0.052 0.000 1.038 472 W HN 0.111 nan 8.180 nan 0.000 0.603 473 N N 1.165 120.047 118.700 0.303 0.000 2.434 473 N HA 0.001 4.742 4.740 0.002 0.000 0.196 473 N C 0.589 176.239 175.510 0.234 0.000 1.183 473 N CA 0.768 54.008 53.050 0.316 0.000 0.849 473 N CB -0.053 38.580 38.487 0.244 0.000 0.992 473 N HN 0.329 nan 8.380 nan 0.000 0.460 474 K N -0.514 119.962 120.400 0.126 0.000 2.387 474 K HA 0.224 4.545 4.320 0.002 0.000 0.203 474 K C 0.034 176.628 176.600 -0.010 0.000 1.030 474 K CA -0.146 56.169 56.287 0.047 0.000 1.099 474 K CB 0.691 33.172 32.500 -0.031 0.000 0.863 474 K HN 0.031 nan 8.250 nan 0.000 0.529 475 C N 1.306 120.566 119.300 -0.066 0.000 2.347 475 C HA 0.396 4.857 4.460 0.002 0.000 0.366 475 C C 0.622 175.274 174.990 -0.563 0.000 1.241 475 C CA -0.943 57.868 59.018 -0.345 0.000 2.360 475 C CB 0.475 27.895 27.740 -0.534 0.000 2.290 475 C HN 0.372 nan 8.230 nan 0.000 0.587 476 R N 0.075 120.250 120.500 -0.541 0.000 2.540 476 R HA 0.693 5.034 4.340 0.002 0.000 0.287 476 R C -1.514 174.366 176.300 -0.699 0.000 0.980 476 R CA -0.083 55.837 56.100 -0.301 0.000 0.966 476 R CB 0.874 31.115 30.300 -0.098 0.000 1.106 476 R HN 0.551 nan 8.270 nan 0.000 0.480 477 F N 0.370 120.267 119.950 -0.088 0.000 2.577 477 F HA 0.385 4.913 4.527 0.002 0.000 0.318 477 F C 0.109 175.734 175.800 -0.292 0.000 1.065 477 F CA -0.898 56.840 58.000 -0.437 0.000 0.929 477 F CB 2.034 40.346 39.000 -1.145 0.000 1.237 477 F HN 0.505 nan 8.300 nan 0.000 0.468 478 E N 0.345 120.457 120.200 -0.147 0.000 2.366 478 E HA 0.399 4.751 4.350 0.002 0.000 0.278 478 E C -2.240 174.270 176.600 -0.150 0.000 0.923 478 E CA -0.996 55.375 56.400 -0.048 0.000 0.761 478 E CB 1.722 31.446 29.700 0.039 0.000 1.231 478 E HN 0.559 nan 8.360 nan 0.000 0.443 479 W N 1.394 122.754 121.300 0.100 0.000 2.381 479 W HA 0.237 4.899 4.660 0.002 0.000 0.329 479 W C 1.722 178.271 176.519 0.049 0.000 1.157 479 W CA 0.010 57.397 57.345 0.071 0.000 1.240 479 W CB 1.884 31.394 29.460 0.084 0.000 1.199 479 W HN 0.745 nan 8.180 nan 0.000 0.579 480 T N -2.723 112.000 114.554 0.282 0.000 2.962 480 T HA -0.234 4.117 4.350 0.002 0.000 0.270 480 T C 0.917 175.707 174.700 0.150 0.000 1.088 480 T CA 1.599 63.798 62.100 0.165 0.000 1.127 480 T CB -0.246 68.694 68.868 0.119 0.000 0.883 480 T HN 0.492 nan 8.240 nan 0.000 0.493 481 D N 0.606 121.113 120.400 0.179 0.000 2.340 481 D HA 0.272 4.913 4.640 0.002 0.000 0.220 481 D C 1.677 178.038 176.300 0.101 0.000 1.039 481 D CA 0.527 54.590 54.000 0.105 0.000 0.866 481 D CB -0.671 40.161 40.800 0.054 0.000 0.913 481 D HN 0.569 nan 8.370 nan 0.000 0.523 482 G N 0.177 109.068 108.800 0.151 0.000 2.217 482 G HA2 -0.334 3.627 3.960 0.002 0.000 0.246 482 G HA3 -0.334 3.627 3.960 0.002 0.000 0.246 482 G C 0.261 175.250 174.900 0.148 0.000 0.990 482 G CA 0.112 45.291 45.100 0.132 0.000 0.627 482 G HN 0.509 nan 8.290 nan 0.000 0.522 483 M N 1.836 121.519 119.600 0.140 0.000 2.248 483 M HA 0.380 4.862 4.480 0.002 0.000 0.345 483 M C 0.602 177.057 176.300 0.259 0.000 1.243 483 M CA 0.155 55.512 55.300 0.095 0.000 1.090 483 M CB 0.438 32.980 32.600 -0.097 0.000 1.683 483 M HN 0.330 nan 8.290 nan 0.000 0.450 484 E N 3.484 123.808 120.200 0.207 0.000 2.392 484 E HA 0.037 4.388 4.350 0.002 0.000 0.264 484 E C -1.270 175.574 176.600 0.408 0.000 1.024 484 E CA -0.357 56.216 56.400 0.288 0.000 0.903 484 E CB 0.632 30.445 29.700 0.188 0.000 0.963 484 E HN 0.560 nan 8.360 nan 0.000 0.432 485 F N 3.893 124.060 119.950 0.361 0.000 2.467 485 F HA 0.112 4.641 4.527 0.003 0.000 0.362 485 F C -0.091 175.823 175.800 0.191 0.000 1.090 485 F CA -0.574 57.613 58.000 0.312 0.000 1.202 485 F CB 0.759 39.769 39.000 0.017 0.000 1.113 485 F HN 0.362 nan 8.300 nan 0.000 0.541 486 D N 5.803 125.767 120.400 -0.726 0.000 2.422 486 D HA 0.129 4.771 4.640 0.002 0.000 0.227 486 D C -0.623 175.225 176.300 -0.752 0.000 1.190 486 D CA 0.047 53.742 54.000 -0.509 0.000 0.905 486 D CB -0.108 40.521 40.800 -0.286 0.000 1.034 486 D HN 0.365 nan 8.370 nan 0.000 0.507 493 I N 1.771 122.339 120.570 -0.004 0.000 2.127 493 I HA -0.040 4.131 4.170 0.002 0.000 0.241 493 I C 1.147 177.184 176.117 -0.133 0.000 1.075 493 I CA 1.565 62.791 61.300 -0.124 0.000 1.334 493 I CB 0.110 37.888 38.000 -0.370 0.000 1.040 493 I HN 0.351 nan 8.210 nan 0.000 0.405 494 A N 0.645 123.436 122.820 -0.049 0.000 2.282 494 A HA 0.431 4.752 4.320 0.002 0.000 0.324 494 A C -0.335 177.324 177.584 0.124 0.000 1.119 494 A CA -0.677 51.374 52.037 0.023 0.000 0.880 494 A CB 0.454 19.528 19.000 0.124 0.000 1.294 494 A HN 0.319 nan 8.150 nan 0.000 0.493 495 E N -0.195 120.090 120.200 0.142 0.000 2.398 495 E HA 0.001 4.353 4.350 0.002 0.000 0.263 495 E C -1.339 175.445 176.600 0.308 0.000 1.046 495 E CA 0.468 56.989 56.400 0.201 0.000 0.908 495 E CB 0.537 30.344 29.700 0.179 0.000 0.963 495 E HN 0.527 nan 8.360 nan 0.000 0.431 496 Y N 2.622 122.984 120.300 0.104 0.000 2.650 496 Y HA 0.091 4.643 4.550 0.002 0.000 0.343 496 Y C -0.086 175.820 175.900 0.010 0.000 1.078 496 Y CA -0.012 58.107 58.100 0.032 0.000 1.356 496 Y CB 0.202 38.649 38.460 -0.022 0.000 1.204 496 Y HN 0.330 nan 8.280 nan 0.000 0.508 497 E N 4.363 124.431 120.200 -0.221 0.000 2.244 497 E HA 0.533 4.884 4.350 0.002 0.000 0.266 497 E C -1.079 175.195 176.600 -0.544 0.000 0.914 497 E CA -0.919 55.342 56.400 -0.231 0.000 0.794 497 E CB 1.856 31.597 29.700 0.068 0.000 1.210 497 E HN 0.469 nan 8.360 nan 0.000 0.414 498 c N 0.875 119.245 118.600 -0.385 0.000 3.044 498 c HA 0.543 5.114 4.570 0.002 0.000 0.315 498 c C -0.344 173.714 174.090 -0.053 0.000 1.320 498 c CA -0.695 55.310 56.329 -0.540 0.000 1.582 498 c CB 1.601 43.489 42.510 -1.036 0.000 2.039 498 c HN 0.476 nan 8.230 nan 0.000 0.466 499 V N 1.846 121.733 119.914 -0.045 0.000 2.427 499 V HA 0.742 4.863 4.120 0.002 0.000 0.286 499 V C 0.312 176.628 176.094 0.370 0.000 1.034 499 V CA -0.039 62.343 62.300 0.137 0.000 0.893 499 V CB 1.146 32.929 31.823 -0.066 0.000 0.982 499 V HN 1.072 nan 8.190 nan 0.000 0.452 500 A N 3.336 126.358 122.820 0.337 0.000 2.401 500 A HA 0.835 5.156 4.320 0.002 0.000 0.310 500 A C -0.365 177.351 177.584 0.219 0.000 1.075 500 A CA -0.540 51.646 52.037 0.248 0.000 0.746 500 A CB 2.007 21.000 19.000 -0.012 0.000 1.277 500 A HN 0.735 nan 8.150 nan 0.000 0.425 501 S N 0.548 116.356 115.700 0.181 0.000 2.501 501 S HA 0.507 4.979 4.470 0.002 0.000 0.301 501 S C -0.405 174.359 174.600 0.274 0.000 1.096 501 S CA -0.588 57.792 58.200 0.301 0.000 1.063 501 S CB 0.816 64.216 63.200 0.333 0.000 1.042 501 S HN 0.647 nan 8.310 nan 0.000 0.494 502 K N 5.087 125.691 120.400 0.339 0.000 2.266 502 K HA 0.382 4.704 4.320 0.002 0.000 0.274 502 K C -2.063 174.640 176.600 0.171 0.000 1.090 502 K CA -2.192 54.218 56.287 0.206 0.000 0.925 502 K CB 0.838 33.482 32.500 0.240 0.000 1.225 502 K HN 0.307 nan 8.250 nan 0.000 0.458 503 P HA -0.261 nan 4.420 nan 0.000 0.216 503 P C 1.126 178.430 177.300 0.005 0.000 1.154 503 P CA 1.730 64.851 63.100 0.035 0.000 0.865 503 P CB 0.083 31.758 31.700 -0.041 0.000 0.789 504 T N -1.737 112.819 114.554 0.003 0.000 2.635 504 T HA -0.220 4.132 4.350 0.002 0.000 0.267 504 T C 1.283 175.990 174.700 0.011 0.000 1.040 504 T CA 1.943 64.039 62.100 -0.007 0.000 1.156 504 T CB -1.269 67.597 68.868 -0.002 0.000 0.863 504 T HN 0.177 nan 8.240 nan 0.000 0.430 505 N N 0.686 119.418 118.700 0.053 0.000 2.200 505 N HA 0.114 4.856 4.740 0.002 0.000 0.224 505 N C 0.388 175.937 175.510 0.065 0.000 1.179 505 N CA 0.192 53.274 53.050 0.053 0.000 0.877 505 N CB -1.040 37.492 38.487 0.075 0.000 1.072 505 N HN 0.741 nan 8.380 nan 0.000 0.519 506 N N 0.132 118.889 118.700 0.095 0.000 2.708 506 N HA -0.228 4.514 4.740 0.002 0.000 0.249 506 N C -1.176 174.458 175.510 0.206 0.000 1.097 506 N CA 0.471 53.606 53.050 0.143 0.000 0.710 506 N CB -0.473 38.024 38.487 0.016 0.000 1.032 506 N HN 0.439 nan 8.380 nan 0.000 0.551 507 K N 0.241 120.799 120.400 0.264 0.000 2.143 507 K HA 0.184 4.505 4.320 0.002 0.000 0.272 507 K C -0.581 176.338 176.600 0.532 0.000 1.001 507 K CA -0.323 56.102 56.287 0.230 0.000 0.915 507 K CB 0.626 33.241 32.500 0.192 0.000 1.047 507 K HN 0.097 nan 8.250 nan 0.000 0.458 508 W N 2.558 123.888 121.300 0.050 0.000 2.335 508 W HA 0.228 4.889 4.660 0.001 0.000 0.307 508 W C -0.827 175.665 176.519 -0.044 0.000 1.117 508 W CA -1.085 56.327 57.345 0.112 0.000 1.228 508 W CB 0.084 29.601 29.460 0.095 0.000 1.240 508 W HN 0.478 nan 8.180 nan 0.000 0.468 509 W N 4.061 125.535 121.300 0.291 0.000 2.478 509 W HA 0.554 5.214 4.660 0.001 0.000 0.318 509 W C -0.124 176.505 176.519 0.185 0.000 1.062 509 W CA -0.806 56.660 57.345 0.201 0.000 1.210 509 W CB 0.855 30.399 29.460 0.141 0.000 1.325 509 W HN -0.036 nan 8.180 nan 0.000 0.496 510 I N 6.219 126.988 120.570 0.331 0.000 2.304 510 I HA 0.360 4.531 4.170 0.002 0.000 0.291 510 I C 0.243 176.553 176.117 0.321 0.000 1.018 510 I CA -0.569 60.883 61.300 0.253 0.000 1.260 510 I CB -0.061 38.061 38.000 0.203 0.000 1.390 510 I HN 0.317 nan 8.210 nan 0.000 0.475 511 I N 4.481 125.235 120.570 0.307 0.000 3.174 511 I HA 0.665 4.836 4.170 0.002 0.000 0.313 511 I C -2.852 173.444 176.117 0.298 0.000 1.155 511 I CA -3.049 58.433 61.300 0.303 0.000 0.977 511 I CB 1.942 40.103 38.000 0.268 0.000 1.248 511 I HN 0.138 nan 8.210 nan 0.000 0.453 512 P HA 0.086 nan 4.420 nan 0.000 0.264 512 P C 0.278 177.767 177.300 0.316 0.000 1.193 512 P CA -0.021 63.223 63.100 0.240 0.000 0.763 512 P CB 0.414 32.239 31.700 0.208 0.000 0.810 513 c N 1.506 120.199 118.600 0.155 0.000 2.437 513 c HA -0.093 4.478 4.570 0.002 0.000 0.283 513 c C 2.163 176.364 174.090 0.184 0.000 1.424 513 c CA 1.553 57.910 56.329 0.046 0.000 1.782 513 c CB -1.806 40.620 42.510 -0.140 0.000 1.833 513 c HN 0.618 nan 8.230 nan 0.000 0.532 514 T N -1.739 112.916 114.554 0.169 0.000 3.160 514 T HA 0.028 4.380 4.350 0.002 0.000 0.257 514 T C 0.795 175.517 174.700 0.037 0.000 1.147 514 T CA 0.324 62.448 62.100 0.039 0.000 1.064 514 T CB -0.064 68.832 68.868 0.046 0.000 0.949 514 T HN 0.380 nan 8.240 nan 0.000 0.526 515 R N 0.917 121.575 120.500 0.264 0.000 2.582 515 R HA 0.398 4.740 4.340 0.002 0.000 0.271 515 R C -0.761 175.675 176.300 0.227 0.000 1.078 515 R CA -0.537 55.719 56.100 0.259 0.000 1.127 515 R CB 0.143 30.585 30.300 0.237 0.000 1.038 515 R HN 0.298 nan 8.270 nan 0.000 0.500 516 F N 2.181 122.338 119.950 0.345 0.000 2.404 516 F HA 0.355 4.883 4.527 0.002 0.000 0.354 516 F C 0.717 176.702 175.800 0.309 0.000 1.122 516 F CA -0.143 58.090 58.000 0.389 0.000 1.080 516 F CB 1.028 40.235 39.000 0.346 0.000 1.131 516 F HN -0.026 nan 8.300 nan 0.000 0.471 517 K N 2.022 122.590 120.400 0.279 0.000 2.466 517 K HA 0.377 4.698 4.320 0.002 0.000 0.260 517 K C -0.848 175.668 176.600 -0.140 0.000 1.011 517 K CA -1.123 55.102 56.287 -0.103 0.000 0.871 517 K CB 2.003 34.055 32.500 -0.746 0.000 1.404 517 K HN 0.537 nan 8.250 nan 0.000 0.450 518 N N 0.089 118.564 118.700 -0.374 0.000 2.381 518 N HA 0.508 5.249 4.740 0.002 0.000 0.254 518 N C -0.633 174.836 175.510 -0.067 0.000 1.264 518 N CA -0.252 52.506 53.050 -0.486 0.000 0.942 518 N CB 0.397 38.573 38.487 -0.518 0.000 1.190 518 N HN 0.356 nan 8.380 nan 0.000 0.495 519 F N -2.627 117.158 119.950 -0.275 0.000 2.779 519 F HA 0.687 5.215 4.527 0.002 0.000 0.316 519 F C -1.566 174.233 175.800 -0.003 0.000 1.164 519 F CA -1.107 56.871 58.000 -0.037 0.000 0.924 519 F CB 0.642 39.660 39.000 0.030 0.000 1.348 519 F HN 0.027 nan 8.300 nan 0.000 0.467 520 V N 0.919 121.035 119.914 0.336 0.000 2.656 520 V HA 0.563 4.685 4.120 0.002 0.000 0.307 520 V C -0.601 175.719 176.094 0.376 0.000 1.051 520 V CA -0.714 61.760 62.300 0.290 0.000 0.893 520 V CB 1.499 33.502 31.823 0.300 0.000 0.999 520 V HN 1.111 nan 8.190 nan 0.000 0.426 521 c N 3.138 121.974 118.600 0.392 0.000 2.401 521 c HA 0.863 5.434 4.570 0.002 0.000 0.356 521 c C 0.048 174.386 174.090 0.414 0.000 1.192 521 c CA -0.434 56.151 56.329 0.427 0.000 2.028 521 c CB 1.308 44.168 42.510 0.584 0.000 2.344 521 c HN 1.025 nan 8.230 nan 0.000 0.525 522 E N 0.341 120.790 120.200 0.415 0.000 2.392 522 E HA 0.691 5.043 4.350 0.002 0.000 0.279 522 E C -1.864 174.931 176.600 0.324 0.000 0.964 522 E CA -0.438 56.094 56.400 0.219 0.000 0.777 522 E CB 1.935 31.618 29.700 -0.029 0.000 1.249 522 E HN 0.665 nan 8.360 nan 0.000 0.449 523 F N 1.348 121.315 119.950 0.029 0.000 2.672 523 F HA 0.314 4.843 4.527 0.002 0.000 0.311 523 F C -0.677 175.027 175.800 -0.161 0.000 1.113 523 F CA -0.584 57.388 58.000 -0.047 0.000 0.996 523 F CB 1.113 40.048 39.000 -0.109 0.000 1.286 523 F HN 0.462 nan 8.300 nan 0.000 0.441 524 Q N 2.023 121.786 119.800 -0.061 0.000 2.149 524 Q HA 0.752 5.094 4.340 0.002 0.000 0.221 524 Q C -0.245 175.735 176.000 -0.034 0.000 0.807 524 Q CA -0.041 55.562 55.803 -0.334 0.000 1.000 524 Q CB 1.291 29.578 28.738 -0.753 0.000 1.157 524 Q HN 0.823 nan 8.270 nan 0.000 0.487 525 A N 0.000 122.930 122.820 0.183 0.000 2.254 525 A HA 0.000 4.321 4.320 0.002 0.000 0.244 525 A CA 0.000 52.090 52.037 0.089 0.000 0.836 525 A CB 0.000 19.014 19.000 0.023 0.000 0.831 525 A HN 0.000 nan 8.150 nan 0.000 0.486