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 1ygs_1_A DATA FIRST_RESID 319 DATA SEQUENCE APEYWCSIAY FEMDVQVGET FKVPSSCPIV TVDGYVDPSG GDRFCLGQLS DATA SEQUENCE NVHRTEAIER ARLHIGKGVQ LECKGEGDVW VRCLSDHAVF VQSYYLDREA DATA SEQUENCE GRAPGDAVHK IYPSAYIKVF DLRQCHRQMQ QQAATAQAXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXVDDLRRL CILRMSFVKG WGPDYPRQSI DATA SEQUENCE KETPCWIEIH LHRALQLLDE VLHTM 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 319 A HA 0.000 nan 4.320 nan 0.000 0.244 319 A C 0.000 177.614 177.584 0.049 0.000 1.274 319 A CA 0.000 52.059 52.037 0.036 0.000 0.836 319 A CB 0.000 19.025 19.000 0.042 0.000 0.831 320 P HA 0.501 nan 4.420 nan 0.000 0.281 320 P C 0.365 177.696 177.300 0.052 0.000 1.249 320 P CA -0.124 63.047 63.100 0.118 0.000 0.810 320 P CB 1.445 33.271 31.700 0.210 0.000 1.008 321 E N 0.705 120.903 120.200 -0.002 0.000 2.051 321 E HA -0.075 4.275 4.350 -0.000 0.000 0.189 321 E C -0.413 175.961 176.600 -0.375 0.000 0.979 321 E CA 0.746 56.997 56.400 -0.247 0.000 0.803 321 E CB 0.061 29.526 29.700 -0.391 0.000 0.761 321 E HN 0.470 nan 8.360 nan 0.000 0.451 322 Y N 0.130 120.470 120.300 0.068 0.000 2.341 322 Y HA 0.138 4.687 4.550 -0.000 0.000 0.338 322 Y C 0.582 176.421 175.900 -0.101 0.000 0.965 322 Y CA -1.171 56.880 58.100 -0.081 0.000 1.108 322 Y CB 0.754 39.069 38.460 -0.241 0.000 1.180 322 Y HN 0.186 nan 8.280 nan 0.000 0.458 323 W N 2.414 123.713 121.300 -0.001 0.000 2.519 323 W HA 0.191 4.851 4.660 -0.000 0.000 0.266 323 W C -0.256 176.176 176.519 -0.145 0.000 1.253 323 W CA 0.226 57.559 57.345 -0.019 0.000 1.274 323 W CB -0.545 28.928 29.460 0.022 0.000 1.114 323 W HN 0.568 nan 8.180 nan 0.000 0.596 324 C N 0.947 119.765 119.300 -0.804 0.000 3.312 324 C HA 0.748 5.208 4.460 -0.000 0.000 0.332 324 C C -0.292 174.232 174.990 -0.777 0.000 1.340 324 C CA -0.441 58.059 59.018 -0.863 0.000 1.265 324 C CB 1.443 28.627 27.740 -0.927 0.000 1.563 324 C HN 0.321 nan 8.230 nan 0.000 0.471 325 S N 0.745 116.191 115.700 -0.422 0.000 2.538 325 S HA 0.856 5.325 4.470 -0.000 0.000 0.288 325 S C -1.166 173.372 174.600 -0.103 0.000 1.108 325 S CA -0.563 57.482 58.200 -0.259 0.000 0.971 325 S CB 1.116 64.249 63.200 -0.112 0.000 1.041 325 S HN 0.922 nan 8.310 nan 0.000 0.483 326 I N 1.752 122.265 120.570 -0.096 0.000 2.498 326 I HA 0.693 4.863 4.170 -0.000 0.000 0.290 326 I C -0.191 175.958 176.117 0.054 0.000 1.032 326 I CA -1.033 60.292 61.300 0.043 0.000 1.073 326 I CB 2.026 40.086 38.000 0.101 0.000 1.251 326 I HN 0.896 nan 8.210 nan 0.000 0.426 327 A N 5.459 128.374 122.820 0.159 0.000 2.331 327 A HA 0.639 4.958 4.320 -0.000 0.000 0.320 327 A C -1.476 176.167 177.584 0.099 0.000 1.138 327 A CA -0.408 51.652 52.037 0.038 0.000 0.790 327 A CB 0.973 19.948 19.000 -0.043 0.000 1.206 327 A HN 0.632 nan 8.150 nan 0.000 0.470 328 Y N 2.295 122.491 120.300 -0.174 0.000 2.361 328 Y HA 0.740 5.290 4.550 -0.000 0.000 0.332 328 Y C -1.571 173.935 175.900 -0.656 0.000 1.101 328 Y CA -1.471 56.523 58.100 -0.178 0.000 1.137 328 Y CB 0.829 39.252 38.460 -0.062 0.000 1.207 328 Y HN 0.527 nan 8.280 nan 0.000 0.463 329 F N 2.496 121.701 119.950 -1.241 0.000 2.603 329 F HA 0.527 5.054 4.527 -0.000 0.000 0.317 329 F C -0.713 174.395 175.800 -1.154 0.000 1.066 329 F CA -1.173 56.062 58.000 -1.275 0.000 0.941 329 F CB 2.151 40.089 39.000 -1.770 0.000 1.291 329 F HN 0.390 nan 8.300 nan 0.000 0.472 330 E N 2.991 122.921 120.200 -0.450 0.000 2.279 330 E HA 0.486 4.836 4.350 -0.000 0.000 0.252 330 E C -0.410 176.202 176.600 0.019 0.000 0.894 330 E CA -0.472 55.820 56.400 -0.180 0.000 0.785 330 E CB 1.273 30.872 29.700 -0.168 0.000 1.237 330 E HN 0.552 nan 8.360 nan 0.000 0.418 331 M N 1.086 120.791 119.600 0.175 0.000 7.319 331 M HA -0.248 4.232 4.480 -0.000 0.000 0.302 331 M C 0.531 177.001 176.300 0.284 0.000 0.480 331 M CA 1.970 57.385 55.300 0.191 0.000 1.311 331 M CB -1.773 30.877 32.600 0.084 0.000 0.421 331 M HN 0.731 nan 8.290 nan 0.000 0.618 332 D N 1.645 122.144 120.400 0.165 0.000 2.427 332 D HA 0.451 5.091 4.640 -0.000 0.000 0.224 332 D C 0.005 176.405 176.300 0.168 0.000 1.157 332 D CA 0.129 54.241 54.000 0.186 0.000 0.828 332 D CB -0.210 40.648 40.800 0.097 0.000 0.974 332 D HN 0.220 nan 8.370 nan 0.000 0.498 333 V N 0.998 120.984 119.914 0.119 0.000 2.417 333 V HA 0.233 4.353 4.120 -0.000 0.000 0.291 333 V C 0.099 176.135 176.094 -0.097 0.000 1.024 333 V CA -0.996 61.329 62.300 0.041 0.000 0.861 333 V CB 1.701 33.545 31.823 0.035 0.000 0.985 333 V HN 0.157 nan 8.190 nan 0.000 0.436 334 Q N 3.505 123.172 119.800 -0.222 0.000 2.286 334 Q HA 0.514 4.854 4.340 -0.000 0.000 0.257 334 Q C -1.302 174.451 176.000 -0.413 0.000 0.941 334 Q CA -0.222 55.163 55.803 -0.698 0.000 0.912 334 Q CB 1.541 29.828 28.738 -0.752 0.000 1.192 334 Q HN 0.590 nan 8.270 nan 0.000 0.410 335 V N 4.396 124.040 119.914 -0.450 0.000 2.495 335 V HA 0.717 4.836 4.120 -0.000 0.000 0.298 335 V C 0.457 176.539 176.094 -0.020 0.000 1.031 335 V CA 0.400 62.591 62.300 -0.180 0.000 0.871 335 V CB 0.860 32.596 31.823 -0.146 0.000 0.988 335 V HN 1.132 nan 8.190 nan 0.000 0.432 336 G N 4.661 113.465 108.800 0.007 0.000 2.782 336 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.228 336 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.228 336 G C -0.397 174.511 174.900 0.012 0.000 1.372 336 G CA 0.137 45.274 45.100 0.063 0.000 0.862 336 G HN 1.051 nan 8.290 nan 0.000 0.547 337 E N -1.470 118.748 120.200 0.030 0.000 2.254 337 E HA 0.679 5.029 4.350 -0.000 0.000 0.258 337 E C -0.127 176.433 176.600 -0.066 0.000 1.033 337 E CA -0.513 55.862 56.400 -0.043 0.000 0.893 337 E CB 0.900 30.566 29.700 -0.057 0.000 1.204 337 E HN 0.455 nan 8.360 nan 0.000 0.425 338 T N 1.398 115.870 114.554 -0.137 0.000 2.870 338 T HA 0.109 4.459 4.350 -0.000 0.000 0.300 338 T C -0.838 173.693 174.700 -0.281 0.000 0.989 338 T CA -0.107 61.879 62.100 -0.191 0.000 1.139 338 T CB -0.119 68.634 68.868 -0.191 0.000 0.920 338 T HN 0.296 nan 8.240 nan 0.000 0.537 339 F N 3.336 122.907 119.950 -0.631 0.000 2.404 339 F HA 0.408 4.935 4.527 -0.000 0.000 0.345 339 F C 0.406 175.867 175.800 -0.566 0.000 1.110 339 F CA -0.699 56.853 58.000 -0.747 0.000 1.130 339 F CB 0.685 38.850 39.000 -1.391 0.000 1.129 339 F HN 0.345 nan 8.300 nan 0.000 0.500 340 K N 5.628 125.545 120.400 -0.804 0.000 2.339 340 K HA 0.479 4.799 4.320 -0.000 0.000 0.264 340 K C -1.340 174.905 176.600 -0.591 0.000 0.986 340 K CA -0.857 54.941 56.287 -0.815 0.000 0.866 340 K CB 2.035 33.683 32.500 -1.420 0.000 1.103 340 K HN 0.342 nan 8.250 nan 0.000 0.441 341 V N 5.131 124.848 119.914 -0.329 0.000 2.385 341 V HA 0.189 4.309 4.120 -0.000 0.000 0.269 341 V C -2.154 173.988 176.094 0.080 0.000 1.043 341 V CA -2.217 60.001 62.300 -0.136 0.000 0.906 341 V CB 0.637 32.261 31.823 -0.331 0.000 0.995 341 V HN 0.608 nan 8.190 nan 0.000 0.467 342 P HA 0.125 nan 4.420 nan 0.000 0.269 342 P C 0.784 178.205 177.300 0.201 0.000 1.215 342 P CA 0.098 63.262 63.100 0.107 0.000 0.780 342 P CB 0.558 32.286 31.700 0.047 0.000 0.898 343 S N 0.281 116.063 115.700 0.137 0.000 2.507 343 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 343 S C 1.681 176.376 174.600 0.157 0.000 0.988 343 S CA 1.349 59.683 58.200 0.222 0.000 0.944 343 S CB -0.808 62.459 63.200 0.112 0.000 0.762 343 S HN 0.645 nan 8.310 nan 0.000 0.526 344 S N -0.567 115.198 115.700 0.108 0.000 2.522 344 S HA 0.040 4.510 4.470 -0.000 0.000 0.227 344 S C 0.649 175.318 174.600 0.114 0.000 0.986 344 S CA -0.129 58.118 58.200 0.078 0.000 0.929 344 S CB -0.478 62.747 63.200 0.041 0.000 0.769 344 S HN 0.432 nan 8.310 nan 0.000 0.529 345 C N 3.179 122.598 119.300 0.199 0.000 2.439 345 C HA 0.516 4.976 4.460 -0.000 0.000 0.298 345 C C -1.541 173.663 174.990 0.357 0.000 1.094 345 C CA -1.383 57.779 59.018 0.239 0.000 1.609 345 C CB 0.311 28.202 27.740 0.252 0.000 1.723 345 C HN 0.370 nan 8.230 nan 0.000 0.423 346 P HA -0.045 nan 4.420 nan 0.000 0.219 346 P C 0.077 177.435 177.300 0.096 0.000 1.146 346 P CA 1.418 64.509 63.100 -0.014 0.000 0.808 346 P CB 0.242 31.905 31.700 -0.061 0.000 0.779 347 I N -1.168 119.529 120.570 0.211 0.000 2.465 347 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 347 I C -0.700 175.596 176.117 0.299 0.000 1.014 347 I CA -0.955 60.494 61.300 0.248 0.000 1.093 347 I CB 2.824 40.908 38.000 0.140 0.000 1.267 347 I HN -0.373 nan 8.210 nan 0.000 0.431 348 V N 5.567 125.687 119.914 0.344 0.000 2.656 348 V HA 0.564 4.684 4.120 -0.000 0.000 0.307 348 V C -0.388 175.821 176.094 0.192 0.000 1.051 348 V CA 0.016 62.472 62.300 0.260 0.000 0.893 348 V CB 2.401 34.379 31.823 0.258 0.000 0.999 348 V HN 0.792 nan 8.190 nan 0.000 0.426 349 T N 5.903 120.528 114.554 0.118 0.000 2.824 349 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 349 T C -0.642 174.078 174.700 0.033 0.000 0.995 349 T CA -0.341 61.810 62.100 0.085 0.000 1.009 349 T CB 1.473 70.365 68.868 0.040 0.000 0.955 349 T HN 0.553 nan 8.240 nan 0.000 0.452 350 V N 4.507 124.459 119.914 0.062 0.000 2.376 350 V HA 0.493 4.613 4.120 -0.000 0.000 0.287 350 V C -0.572 175.463 176.094 -0.100 0.000 1.015 350 V CA -0.944 61.341 62.300 -0.024 0.000 0.834 350 V CB 1.139 33.055 31.823 0.156 0.000 1.001 350 V HN 1.041 nan 8.190 nan 0.000 0.428 351 D N 3.127 123.396 120.400 -0.218 0.000 2.614 351 D HA 0.521 5.161 4.640 -0.000 0.000 0.264 351 D C 0.932 177.069 176.300 -0.272 0.000 1.092 351 D CA -0.225 53.669 54.000 -0.178 0.000 1.071 351 D CB 1.613 42.420 40.800 0.011 0.000 1.443 351 D HN 0.386 nan 8.370 nan 0.000 0.528 352 G N -1.471 107.243 108.800 -0.144 0.000 3.233 352 G HA2 0.101 4.060 3.960 -0.000 0.000 0.227 352 G HA3 0.101 4.060 3.960 -0.000 0.000 0.227 352 G C -0.243 174.516 174.900 -0.235 0.000 1.175 352 G CA 0.057 45.001 45.100 -0.261 0.000 0.781 352 G HN 0.239 nan 8.290 nan 0.000 0.542 353 Y N -0.415 119.766 120.300 -0.198 0.000 2.433 353 Y HA 0.310 4.860 4.550 -0.000 0.000 0.411 353 Y C 1.637 177.453 175.900 -0.139 0.000 1.383 353 Y CA 0.090 58.108 58.100 -0.137 0.000 1.896 353 Y CB 0.501 38.903 38.460 -0.096 0.000 1.750 353 Y HN 0.005 nan 8.280 nan 0.000 0.627 354 V N -3.244 116.718 119.914 0.080 0.000 3.382 354 V HA 0.248 4.368 4.120 -0.000 0.000 0.296 354 V C -0.266 175.843 176.094 0.026 0.000 1.529 354 V CA -0.169 62.134 62.300 0.005 0.000 1.048 354 V CB 0.367 32.176 31.823 -0.024 0.000 0.878 354 V HN 0.602 nan 8.190 nan 0.000 0.442 355 D N 4.036 124.466 120.400 0.051 0.000 2.382 355 D HA 0.216 4.856 4.640 -0.000 0.000 0.259 355 D C -1.248 175.088 176.300 0.061 0.000 1.224 355 D CA -1.297 52.732 54.000 0.049 0.000 0.894 355 D CB 2.101 42.929 40.800 0.047 0.000 1.127 355 D HN 0.306 nan 8.370 nan 0.000 0.487 356 P HA 0.020 nan 4.420 nan 0.000 0.251 356 P C 1.027 178.396 177.300 0.115 0.000 1.223 356 P CA -0.028 63.127 63.100 0.092 0.000 0.796 356 P CB 0.452 32.189 31.700 0.061 0.000 1.068 357 S N 0.412 116.169 115.700 0.096 0.000 2.402 357 S HA -0.037 4.433 4.470 -0.000 0.000 0.233 357 S C 1.471 176.155 174.600 0.140 0.000 1.030 357 S CA 1.106 59.361 58.200 0.091 0.000 1.003 357 S CB -1.540 61.703 63.200 0.072 0.000 0.813 357 S HN 0.503 nan 8.310 nan 0.000 0.477 358 G N 0.983 109.925 108.800 0.237 0.000 2.432 358 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.215 358 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.215 358 G C 0.566 175.662 174.900 0.326 0.000 0.217 358 G CA 0.265 45.650 45.100 0.474 0.000 1.074 358 G HN 0.613 nan 8.290 nan 0.000 0.486 359 G N 1.565 110.577 108.800 0.354 0.000 2.485 359 G HA2 0.328 4.288 3.960 -0.000 0.000 0.192 359 G HA3 0.328 4.288 3.960 -0.000 0.000 0.192 359 G C 0.855 175.948 174.900 0.322 0.000 1.368 359 G CA 0.853 46.064 45.100 0.185 0.000 0.685 359 G HN 0.769 nan 8.290 nan 0.000 0.608 360 D N -0.502 120.064 120.400 0.276 0.000 2.501 360 D HA 0.230 4.869 4.640 -0.000 0.000 0.226 360 D C 0.491 176.912 176.300 0.201 0.000 1.198 360 D CA -0.354 53.799 54.000 0.255 0.000 0.830 360 D CB 0.629 41.533 40.800 0.175 0.000 1.014 360 D HN 0.293 nan 8.370 nan 0.000 0.496 361 R N 0.180 120.801 120.500 0.202 0.000 2.523 361 R HA 0.295 4.635 4.340 -0.000 0.000 0.278 361 R C -2.156 174.083 176.300 -0.102 0.000 1.150 361 R CA -0.731 55.391 56.100 0.037 0.000 0.987 361 R CB 0.891 31.217 30.300 0.043 0.000 1.232 361 R HN -0.062 nan 8.270 nan 0.000 0.424 362 F N 5.967 125.557 119.950 -0.601 0.000 2.325 362 F HA 0.445 4.972 4.527 -0.000 0.000 0.369 362 F C -0.890 174.669 175.800 -0.401 0.000 1.095 362 F CA -1.444 56.035 58.000 -0.869 0.000 1.082 362 F CB 0.529 38.775 39.000 -1.257 0.000 1.289 362 F HN 0.447 nan 8.300 nan 0.000 0.462 363 C N 7.059 126.256 119.300 -0.172 0.000 2.415 363 C HA 0.293 4.753 4.460 -0.000 0.000 0.369 363 C C 1.356 176.066 174.990 -0.467 0.000 1.279 363 C CA -0.694 58.161 59.018 -0.273 0.000 1.886 363 C CB 0.470 28.161 27.740 -0.082 0.000 2.468 363 C HN 0.708 nan 8.230 nan 0.000 0.553 364 L N 3.121 123.969 121.223 -0.624 0.000 2.585 364 L HA 0.191 4.530 4.340 -0.000 0.000 0.226 364 L C 2.329 178.940 176.870 -0.432 0.000 1.113 364 L CA 0.983 55.382 54.840 -0.736 0.000 0.876 364 L CB -1.625 39.749 42.059 -1.142 0.000 1.072 364 L HN 0.984 nan 8.230 nan 0.000 0.468 365 G N -0.144 108.474 108.800 -0.304 0.000 2.448 365 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 365 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 365 G C 1.292 176.104 174.900 -0.147 0.000 1.135 365 G CA 0.449 45.418 45.100 -0.218 0.000 0.784 365 G HN 0.505 nan 8.290 nan 0.000 0.543 366 Q N 0.375 120.105 119.800 -0.117 0.000 2.403 366 Q HA 0.176 4.516 4.340 -0.000 0.000 0.203 366 Q C 0.563 176.531 176.000 -0.053 0.000 0.932 366 Q CA -0.105 55.657 55.803 -0.069 0.000 0.945 366 Q CB -0.284 28.430 28.738 -0.039 0.000 1.045 366 Q HN 0.362 nan 8.270 nan 0.000 0.511 367 L N 2.119 123.302 121.223 -0.066 0.000 2.349 367 L HA 0.279 4.619 4.340 -0.000 0.000 0.275 367 L C 0.114 176.974 176.870 -0.016 0.000 1.115 367 L CA -0.464 54.361 54.840 -0.025 0.000 0.820 367 L CB 1.296 43.352 42.059 -0.004 0.000 1.135 367 L HN -0.026 nan 8.230 nan 0.000 0.445 368 S N 1.991 117.682 115.700 -0.015 0.000 2.654 368 S HA 0.471 4.940 4.470 -0.000 0.000 0.283 368 S C -0.397 174.184 174.600 -0.031 0.000 1.180 368 S CA -0.724 57.459 58.200 -0.027 0.000 1.021 368 S CB 1.496 64.673 63.200 -0.038 0.000 1.018 368 S HN 0.641 nan 8.310 nan 0.000 0.532 369 N N 0.567 119.237 118.700 -0.050 0.000 2.655 369 N HA 0.080 4.819 4.740 -0.000 0.000 0.277 369 N C 0.159 175.594 175.510 -0.125 0.000 1.177 369 N CA -0.546 52.459 53.050 -0.076 0.000 0.882 369 N CB 0.993 39.464 38.487 -0.027 0.000 1.481 369 N HN 0.353 nan 8.380 nan 0.000 0.547 370 V N 1.535 121.302 119.914 -0.245 0.000 3.026 370 V HA -0.054 4.066 4.120 -0.000 0.000 0.265 370 V C 0.685 176.622 176.094 -0.261 0.000 1.121 370 V CA 1.579 63.713 62.300 -0.276 0.000 1.142 370 V CB -1.009 30.620 31.823 -0.323 0.000 0.730 370 V HN 0.657 nan 8.190 nan 0.000 0.503 371 H N -0.602 118.458 119.070 -0.017 0.000 2.586 371 H HA 0.374 4.930 4.556 -0.000 0.000 0.273 371 H C 1.272 176.593 175.328 -0.011 0.000 0.997 371 H CA -0.439 55.601 56.048 -0.013 0.000 1.177 371 H CB 0.139 29.892 29.762 -0.014 0.000 1.471 371 H HN 0.382 nan 8.280 nan 0.000 0.538 372 R N 2.553 123.086 120.500 0.056 0.000 2.585 372 R HA -0.010 4.329 4.340 -0.000 0.000 0.275 372 R C 0.022 176.342 176.300 0.032 0.000 1.018 372 R CA 0.561 56.683 56.100 0.037 0.000 1.072 372 R CB 0.430 30.735 30.300 0.009 0.000 0.953 372 R HN 0.298 nan 8.270 nan 0.000 0.419 373 T N -0.558 114.014 114.554 0.030 0.000 2.949 373 T HA 0.156 4.505 4.350 -0.000 0.000 0.287 373 T C 1.082 175.789 174.700 0.012 0.000 1.034 373 T CA -0.451 61.662 62.100 0.022 0.000 1.018 373 T CB 1.601 70.485 68.868 0.026 0.000 1.135 373 T HN 0.723 nan 8.240 nan 0.000 0.532 374 E N 0.883 121.087 120.200 0.007 0.000 2.153 374 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 374 E C 2.122 178.722 176.600 -0.000 0.000 0.988 374 E CA 1.104 57.503 56.400 -0.001 0.000 0.811 374 E CB -0.595 29.104 29.700 -0.001 0.000 0.746 374 E HN 0.700 nan 8.360 nan 0.000 0.466 375 A N 1.434 124.261 122.820 0.011 0.000 1.933 375 A HA -0.085 4.234 4.320 -0.000 0.000 0.218 375 A C 2.261 179.857 177.584 0.020 0.000 1.175 375 A CA 1.367 53.415 52.037 0.018 0.000 0.628 375 A CB -0.594 18.421 19.000 0.025 0.000 0.814 375 A HN 0.334 nan 8.150 nan 0.000 0.444 376 I N -0.692 119.892 120.570 0.023 0.000 2.315 376 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 376 I C 2.429 178.552 176.117 0.010 0.000 1.117 376 I CA 1.326 62.646 61.300 0.033 0.000 1.404 376 I CB -0.368 37.656 38.000 0.040 0.000 1.071 376 I HN 0.404 nan 8.210 nan 0.000 0.419 377 E N 0.588 120.781 120.200 -0.011 0.000 2.106 377 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 377 E C 2.334 178.886 176.600 -0.080 0.000 0.984 377 E CA 0.737 57.111 56.400 -0.042 0.000 0.806 377 E CB 0.030 29.706 29.700 -0.041 0.000 0.750 377 E HN 0.387 nan 8.360 nan 0.000 0.458 378 R N 0.292 120.752 120.500 -0.067 0.000 2.081 378 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 378 R C 2.337 178.527 176.300 -0.182 0.000 1.131 378 R CA 1.214 57.247 56.100 -0.112 0.000 0.960 378 R CB -0.229 30.047 30.300 -0.040 0.000 0.856 378 R HN 0.089 nan 8.270 nan 0.000 0.436 379 A N 0.964 123.747 122.820 -0.062 0.000 1.898 379 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 379 A C 2.044 179.595 177.584 -0.055 0.000 1.181 379 A CA 1.035 53.071 52.037 -0.002 0.000 0.620 379 A CB -0.304 18.744 19.000 0.079 0.000 0.819 379 A HN 0.201 nan 8.150 nan 0.000 0.442 380 R N -1.009 119.451 120.500 -0.066 0.000 2.152 380 R HA -0.070 4.269 4.340 -0.000 0.000 0.232 380 R C 1.623 177.814 176.300 -0.182 0.000 1.117 380 R CA 0.886 56.925 56.100 -0.101 0.000 0.981 380 R CB -0.356 29.894 30.300 -0.084 0.000 0.870 380 R HN 0.357 nan 8.270 nan 0.000 0.451 381 L N -0.234 120.837 121.223 -0.254 0.000 2.191 381 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 381 L C 1.271 177.946 176.870 -0.325 0.000 1.103 381 L CA 1.838 56.484 54.840 -0.325 0.000 0.769 381 L CB -0.548 41.257 42.059 -0.423 0.000 0.908 381 L HN 0.253 nan 8.230 nan 0.000 0.438 382 H N -1.671 117.316 119.070 -0.139 0.000 2.539 382 H HA 0.153 4.709 4.556 -0.000 0.000 0.269 382 H C 2.048 177.315 175.328 -0.102 0.000 0.980 382 H CA 0.162 56.070 56.048 -0.233 0.000 1.152 382 H CB 0.325 29.756 29.762 -0.552 0.000 1.407 382 H HN 0.342 nan 8.280 nan 0.000 0.564 383 I N -2.490 118.071 120.570 -0.014 0.000 2.617 383 I HA 0.121 4.290 4.170 -0.000 0.000 0.256 383 I C 1.861 177.982 176.117 0.007 0.000 1.167 383 I CA 0.648 61.913 61.300 -0.059 0.000 1.469 383 I CB -0.539 37.233 38.000 -0.380 0.000 1.098 383 I HN 0.251 nan 8.210 nan 0.000 0.436 384 G N 2.986 111.797 108.800 0.018 0.000 2.698 384 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.346 384 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.346 384 G C 0.924 175.966 174.900 0.237 0.000 1.287 384 G CA 1.075 46.244 45.100 0.114 0.000 0.990 384 G HN 0.537 nan 8.290 nan 0.000 0.545 385 K N 2.420 122.969 120.400 0.248 0.000 2.555 385 K HA 0.238 4.558 4.320 -0.000 0.000 0.193 385 K C 1.977 178.639 176.600 0.105 0.000 1.032 385 K CA 0.921 57.306 56.287 0.163 0.000 1.004 385 K CB -0.434 32.124 32.500 0.097 0.000 0.804 385 K HN 1.362 nan 8.250 nan 0.000 0.496 386 G N 1.396 110.266 108.800 0.116 0.000 2.611 386 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.301 386 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.301 386 G C 0.051 175.105 174.900 0.257 0.000 1.233 386 G CA 0.568 45.765 45.100 0.162 0.000 0.993 386 G HN 0.393 nan 8.290 nan 0.000 0.553 387 V N -3.535 116.552 119.914 0.289 0.000 3.159 387 V HA 0.867 4.987 4.120 -0.000 0.000 0.308 387 V C -0.618 175.605 176.094 0.215 0.000 1.190 387 V CA -0.631 61.823 62.300 0.257 0.000 1.037 387 V CB 1.881 33.875 31.823 0.286 0.000 1.060 387 V HN 1.048 nan 8.190 nan 0.000 0.437 388 Q N 1.720 121.650 119.800 0.216 0.000 2.333 388 Q HA 0.707 5.047 4.340 -0.000 0.000 0.267 388 Q C -1.465 174.701 176.000 0.278 0.000 1.012 388 Q CA -0.649 55.285 55.803 0.218 0.000 0.824 388 Q CB 2.674 31.525 28.738 0.188 0.000 1.290 388 Q HN 0.725 nan 8.270 nan 0.000 0.449 389 L N 1.953 123.364 121.223 0.314 0.000 2.296 389 L HA 0.533 4.873 4.340 -0.000 0.000 0.286 389 L C -0.301 176.839 176.870 0.450 0.000 1.023 389 L CA -0.481 54.601 54.840 0.403 0.000 0.812 389 L CB 1.498 43.821 42.059 0.440 0.000 1.223 389 L HN 0.632 nan 8.230 nan 0.000 0.421 390 E N 2.568 122.974 120.200 0.343 0.000 2.234 390 E HA 0.302 4.652 4.350 -0.000 0.000 0.266 390 E C -1.671 174.851 176.600 -0.130 0.000 0.877 390 E CA -0.659 55.824 56.400 0.139 0.000 0.758 390 E CB 2.426 32.231 29.700 0.175 0.000 1.170 390 E HN 0.663 nan 8.360 nan 0.000 0.415 391 C N 5.632 124.578 119.300 -0.589 0.000 2.251 391 C HA 0.486 4.946 4.460 -0.000 0.000 0.323 391 C C -0.548 174.212 174.990 -0.383 0.000 1.241 391 C CA -0.506 58.043 59.018 -0.782 0.000 1.601 391 C CB -0.846 25.828 27.740 -1.778 0.000 2.251 391 C HN 0.672 nan 8.230 nan 0.000 0.488 392 K N 4.704 125.002 120.400 -0.170 0.000 2.185 392 K HA 0.602 4.921 4.320 -0.000 0.000 0.269 392 K C 0.866 177.423 176.600 -0.071 0.000 0.987 392 K CA 0.681 56.897 56.287 -0.120 0.000 0.865 392 K CB 1.483 33.920 32.500 -0.105 0.000 1.090 392 K HN 1.159 nan 8.250 nan 0.000 0.450 393 G N 2.093 110.849 108.800 -0.073 0.000 2.552 393 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.265 393 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.265 393 G C 0.826 175.704 174.900 -0.037 0.000 1.234 393 G CA 0.495 45.573 45.100 -0.037 0.000 0.944 393 G HN 0.775 nan 8.290 nan 0.000 0.568 394 E N 0.424 120.625 120.200 0.002 0.000 2.106 394 E HA 0.169 4.519 4.350 -0.000 0.000 0.192 394 E C 1.720 178.345 176.600 0.041 0.000 0.984 394 E CA 1.553 57.966 56.400 0.022 0.000 0.806 394 E CB -0.394 29.331 29.700 0.041 0.000 0.750 394 E HN 1.554 nan 8.360 nan 0.000 0.458 395 G N 0.824 109.663 108.800 0.064 0.000 5.473 395 G HA2 0.011 3.970 3.960 -0.000 0.000 0.206 395 G HA3 0.011 3.970 3.960 -0.000 0.000 0.206 395 G C -1.309 173.736 174.900 0.242 0.000 0.904 395 G CA -0.583 44.593 45.100 0.127 0.000 0.697 395 G HN 0.006 nan 8.290 nan 0.000 0.279 396 D N 0.756 121.245 120.400 0.148 0.000 2.256 396 D HA 0.544 5.184 4.640 -0.000 0.000 0.250 396 D C 0.090 176.516 176.300 0.210 0.000 1.093 396 D CA 0.114 54.233 54.000 0.198 0.000 0.882 396 D CB 2.192 43.082 40.800 0.151 0.000 1.185 396 D HN 0.022 nan 8.370 nan 0.000 0.437 397 V N 3.159 123.226 119.914 0.255 0.000 2.495 397 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 397 V C -0.757 175.415 176.094 0.131 0.000 1.031 397 V CA -0.835 61.595 62.300 0.218 0.000 0.871 397 V CB 1.346 33.316 31.823 0.246 0.000 0.988 397 V HN 0.497 nan 8.190 nan 0.000 0.432 398 W N 2.536 123.818 121.300 -0.030 0.000 2.761 398 W HA 0.773 5.433 4.660 -0.001 0.000 0.340 398 W C -0.642 175.897 176.519 0.034 0.000 1.072 398 W CA -0.667 56.622 57.345 -0.093 0.000 1.215 398 W CB 1.954 31.274 29.460 -0.233 0.000 1.420 398 W HN 0.299 nan 8.180 nan 0.000 0.519 399 V N 3.020 123.053 119.914 0.199 0.000 2.628 399 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 399 V C -0.493 175.790 176.094 0.316 0.000 1.045 399 V CA -1.345 61.096 62.300 0.235 0.000 0.905 399 V CB 1.840 33.748 31.823 0.142 0.000 0.997 399 V HN 0.480 nan 8.190 nan 0.000 0.436 400 R N 2.998 123.714 120.500 0.361 0.000 2.451 400 R HA 0.483 4.823 4.340 -0.000 0.000 0.307 400 R C -0.931 175.516 176.300 0.245 0.000 0.965 400 R CA -0.405 55.928 56.100 0.388 0.000 0.865 400 R CB 1.233 31.769 30.300 0.394 0.000 1.174 400 R HN 0.784 nan 8.270 nan 0.000 0.455 401 C N 7.451 126.875 119.300 0.206 0.000 2.383 401 C HA 0.271 4.731 4.460 -0.000 0.000 0.350 401 C C 1.406 176.488 174.990 0.153 0.000 1.173 401 C CA -0.522 58.598 59.018 0.170 0.000 1.645 401 C CB -1.247 26.573 27.740 0.133 0.000 2.221 401 C HN 0.982 nan 8.230 nan 0.000 0.528 402 L N 4.685 125.999 121.223 0.153 0.000 2.307 402 L HA 0.078 4.417 4.340 -0.000 0.000 0.211 402 L C 1.881 178.824 176.870 0.122 0.000 1.099 402 L CA 0.339 55.250 54.840 0.118 0.000 0.816 402 L CB -0.594 41.523 42.059 0.098 0.000 0.952 402 L HN 0.789 nan 8.230 nan 0.000 0.455 403 S N 0.011 115.807 115.700 0.160 0.000 2.608 403 S HA 0.004 4.474 4.470 -0.000 0.000 0.261 403 S C 0.345 175.020 174.600 0.126 0.000 1.314 403 S CA -0.208 58.098 58.200 0.177 0.000 0.992 403 S CB 0.766 64.120 63.200 0.256 0.000 0.935 403 S HN 0.362 nan 8.310 nan 0.000 0.564 404 D N -1.918 118.527 120.400 0.075 0.000 2.395 404 D HA 0.185 4.825 4.640 -0.000 0.000 0.226 404 D C -0.069 176.043 176.300 -0.314 0.000 1.146 404 D CA -0.241 53.705 54.000 -0.089 0.000 0.830 404 D CB -0.283 40.443 40.800 -0.124 0.000 0.958 404 D HN 0.529 nan 8.370 nan 0.000 0.501 405 H N 0.251 119.385 119.070 0.107 0.000 2.637 405 H HA 0.608 5.164 4.556 -0.000 0.000 0.363 405 H C -0.209 175.175 175.328 0.093 0.000 1.131 405 H CA -1.283 54.826 56.048 0.102 0.000 1.183 405 H CB 1.965 31.799 29.762 0.120 0.000 1.637 405 H HN 0.155 nan 8.280 nan 0.000 0.531 406 A N 2.496 125.394 122.820 0.129 0.000 2.425 406 A HA 0.367 4.687 4.320 -0.000 0.000 0.242 406 A C 0.199 177.719 177.584 -0.107 0.000 1.077 406 A CA -0.230 51.744 52.037 -0.106 0.000 0.781 406 A CB 0.374 19.143 19.000 -0.385 0.000 1.020 406 A HN 0.378 nan 8.150 nan 0.000 0.494 407 V N 0.685 120.442 119.914 -0.261 0.000 2.881 407 V HA 0.601 4.720 4.120 -0.000 0.000 0.316 407 V C -1.109 174.716 176.094 -0.448 0.000 1.070 407 V CA -0.253 61.975 62.300 -0.118 0.000 0.976 407 V CB 1.680 33.503 31.823 -0.000 0.000 1.038 407 V HN 0.687 nan 8.190 nan 0.000 0.446 408 F N 2.273 122.229 119.950 0.011 0.000 2.500 408 F HA 0.576 5.103 4.527 -0.000 0.000 0.349 408 F C -0.124 175.748 175.800 0.120 0.000 1.127 408 F CA -0.651 57.340 58.000 -0.014 0.000 0.998 408 F CB 1.698 40.667 39.000 -0.052 0.000 1.237 408 F HN 0.074 nan 8.300 nan 0.000 0.439 409 V N 3.548 123.558 119.914 0.160 0.000 2.483 409 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 409 V C -0.308 175.928 176.094 0.236 0.000 1.035 409 V CA -0.789 61.637 62.300 0.210 0.000 0.896 409 V CB 1.716 33.607 31.823 0.113 0.000 0.986 409 V HN 0.639 nan 8.190 nan 0.000 0.447 410 Q N 3.353 123.328 119.800 0.291 0.000 2.340 410 Q HA 0.541 4.881 4.340 -0.000 0.000 0.259 410 Q C -0.969 175.104 176.000 0.121 0.000 0.964 410 Q CA -0.002 55.933 55.803 0.219 0.000 0.900 410 Q CB 1.659 30.570 28.738 0.287 0.000 1.228 410 Q HN 0.787 nan 8.270 nan 0.000 0.449 411 S N 3.869 119.597 115.700 0.046 0.000 2.603 411 S HA 0.335 4.805 4.470 -0.000 0.000 0.274 411 S C -0.374 174.212 174.600 -0.024 0.000 1.168 411 S CA -0.443 57.789 58.200 0.053 0.000 0.963 411 S CB 0.648 63.885 63.200 0.062 0.000 1.078 411 S HN 0.603 nan 8.310 nan 0.000 0.477 412 Y N 2.808 123.186 120.300 0.129 0.000 2.293 412 Y HA -0.049 4.501 4.550 -0.001 0.000 0.291 412 Y C 1.936 177.860 175.900 0.040 0.000 1.137 412 Y CA 1.840 59.993 58.100 0.090 0.000 1.202 412 Y CB -0.365 38.159 38.460 0.107 0.000 0.990 412 Y HN 0.918 nan 8.280 nan 0.000 0.537 413 Y N 0.204 120.555 120.300 0.084 0.000 2.163 413 Y HA -0.220 4.330 4.550 -0.000 0.000 0.288 413 Y C 1.924 177.745 175.900 -0.133 0.000 1.136 413 Y CA 1.537 59.605 58.100 -0.053 0.000 1.147 413 Y CB -0.522 37.872 38.460 -0.111 0.000 0.987 413 Y HN 0.009 nan 8.280 nan 0.000 0.509 414 L N -0.057 121.080 121.223 -0.144 0.000 2.201 414 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 414 L C 2.000 178.611 176.870 -0.432 0.000 1.105 414 L CA 1.137 55.701 54.840 -0.460 0.000 0.775 414 L CB -0.586 40.982 42.059 -0.818 0.000 0.913 414 L HN 0.262 nan 8.230 nan 0.000 0.440 415 D N 0.149 120.423 120.400 -0.210 0.000 2.084 415 D HA -0.214 4.425 4.640 -0.000 0.000 0.194 415 D C 2.170 178.441 176.300 -0.047 0.000 0.990 415 D CA 1.250 55.257 54.000 0.011 0.000 0.826 415 D CB -0.094 40.722 40.800 0.026 0.000 0.971 415 D HN 0.196 nan 8.370 nan 0.000 0.453 416 R N 0.945 121.383 120.500 -0.102 0.000 2.083 416 R HA -0.146 4.193 4.340 -0.000 0.000 0.237 416 R C 1.586 177.771 176.300 -0.191 0.000 1.137 416 R CA 1.369 57.391 56.100 -0.130 0.000 0.951 416 R CB 0.023 30.232 30.300 -0.153 0.000 0.851 416 R HN -0.008 nan 8.270 nan 0.000 0.434 417 E N -0.208 119.796 120.200 -0.327 0.000 2.472 417 E HA -0.088 4.262 4.350 -0.000 0.000 0.200 417 E C 0.839 177.346 176.600 -0.155 0.000 1.046 417 E CA 0.969 57.188 56.400 -0.301 0.000 0.871 417 E CB 0.314 29.740 29.700 -0.457 0.000 0.806 417 E HN 0.531 nan 8.360 nan 0.000 0.533 418 A N -0.387 122.378 122.820 -0.092 0.000 2.508 418 A HA 0.472 4.791 4.320 -0.000 0.000 0.257 418 A C 1.503 179.076 177.584 -0.018 0.000 1.226 418 A CA 0.382 52.409 52.037 -0.017 0.000 0.947 418 A CB 0.112 19.162 19.000 0.083 0.000 1.079 418 A HN 0.151 nan 8.150 nan 0.000 0.531 419 G N 0.336 109.113 108.800 -0.038 0.000 2.233 419 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.270 419 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.270 419 G C 0.215 175.106 174.900 -0.016 0.000 1.011 419 G CA 0.443 45.525 45.100 -0.029 0.000 0.762 419 G HN 0.462 nan 8.290 nan 0.000 0.511 420 R N -0.005 120.493 120.500 -0.003 0.000 2.500 420 R HA 0.677 5.017 4.340 -0.000 0.000 0.277 420 R C 0.774 177.076 176.300 0.004 0.000 1.026 420 R CA 0.004 56.103 56.100 -0.003 0.000 1.058 420 R CB 0.710 31.012 30.300 0.004 0.000 1.078 420 R HN 0.617 nan 8.270 nan 0.000 0.509 421 A N 3.971 126.791 122.820 -0.000 0.000 2.511 421 A HA 0.237 4.556 4.320 -0.000 0.000 0.242 421 A C -1.927 175.676 177.584 0.032 0.000 1.069 421 A CA -0.920 51.126 52.037 0.015 0.000 0.763 421 A CB -0.509 18.495 19.000 0.008 0.000 1.001 421 A HN 0.361 nan 8.150 nan 0.000 0.498 422 P HA 0.131 nan 4.420 nan 0.000 0.260 422 P C 1.196 178.550 177.300 0.091 0.000 1.172 422 P CA 2.036 65.231 63.100 0.158 0.000 0.760 422 P CB 0.363 32.205 31.700 0.236 0.000 0.773 423 G N 3.492 112.220 108.800 -0.120 0.000 2.328 423 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.256 423 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.256 423 G C 0.795 175.637 174.900 -0.097 0.000 1.014 423 G CA 0.505 45.479 45.100 -0.210 0.000 0.620 423 G HN 0.592 nan 8.290 nan 0.000 0.530 424 D N 1.514 121.882 120.400 -0.053 0.000 2.652 424 D HA 0.550 5.190 4.640 -0.000 0.000 0.247 424 D C 0.594 176.829 176.300 -0.109 0.000 1.232 424 D CA 1.195 55.160 54.000 -0.058 0.000 0.863 424 D CB -0.690 40.091 40.800 -0.032 0.000 1.023 424 D HN 1.074 nan 8.370 nan 0.000 0.474 425 A N -0.600 122.126 122.820 -0.157 0.000 2.589 425 A HA 0.577 4.897 4.320 -0.000 0.000 0.296 425 A C -1.489 175.835 177.584 -0.434 0.000 1.062 425 A CA -0.720 51.133 52.037 -0.306 0.000 0.686 425 A CB 1.617 20.420 19.000 -0.329 0.000 1.282 425 A HN 0.002 nan 8.150 nan 0.000 0.404 426 V N 2.348 121.896 119.914 -0.610 0.000 2.487 426 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 426 V C -0.973 174.761 176.094 -0.601 0.000 1.028 426 V CA -0.489 61.416 62.300 -0.658 0.000 0.860 426 V CB 1.475 32.688 31.823 -1.018 0.000 0.991 426 V HN 0.913 nan 8.190 nan 0.000 0.427 427 H N 2.693 121.644 119.070 -0.199 0.000 2.556 427 H HA 0.407 4.962 4.556 -0.001 0.000 0.310 427 H C -0.002 175.190 175.328 -0.227 0.000 1.057 427 H CA -0.465 55.492 56.048 -0.152 0.000 1.264 427 H CB 0.979 30.677 29.762 -0.107 0.000 1.404 427 H HN 0.546 nan 8.280 nan 0.000 0.462 428 K N 4.353 124.605 120.400 -0.247 0.000 2.312 428 K HA 0.254 4.574 4.320 -0.000 0.000 0.287 428 K C -0.783 175.487 176.600 -0.550 0.000 1.062 428 K CA -0.263 55.641 56.287 -0.638 0.000 0.934 428 K CB 0.336 32.418 32.500 -0.697 0.000 1.027 428 K HN 0.607 nan 8.250 nan 0.000 0.478 429 I N 5.951 126.207 120.570 -0.522 0.000 2.330 429 I HA 0.169 4.339 4.170 -0.000 0.000 0.289 429 I C -0.507 175.419 176.117 -0.319 0.000 1.001 429 I CA -0.988 60.147 61.300 -0.274 0.000 1.193 429 I CB 0.656 38.594 38.000 -0.103 0.000 1.345 429 I HN 0.573 nan 8.210 nan 0.000 0.461 430 Y N 6.777 127.042 120.300 -0.058 0.000 2.299 430 Y HA 0.223 4.772 4.550 -0.000 0.000 0.335 430 Y C -1.906 174.001 175.900 0.010 0.000 1.287 430 Y CA -2.024 56.056 58.100 -0.033 0.000 1.424 430 Y CB -0.135 38.313 38.460 -0.020 0.000 1.326 430 Y HN 0.380 nan 8.280 nan 0.000 0.567 431 P HA -0.061 nan 4.420 nan 0.000 0.264 431 P C 0.195 177.570 177.300 0.124 0.000 1.183 431 P CA 1.491 64.666 63.100 0.126 0.000 0.763 431 P CB 0.529 32.281 31.700 0.087 0.000 0.807 432 S N -0.545 115.224 115.700 0.115 0.000 2.769 432 S HA -0.241 4.228 4.470 -0.000 0.000 0.264 432 S C 0.722 175.412 174.600 0.150 0.000 1.288 432 S CA 1.137 59.404 58.200 0.110 0.000 1.378 432 S CB -1.989 61.259 63.200 0.080 0.000 1.702 432 S HN 0.882 nan 8.310 nan 0.000 0.656 433 A N 0.654 123.577 122.820 0.172 0.000 2.511 433 A HA 0.505 4.825 4.320 -0.000 0.000 0.242 433 A C -0.385 177.372 177.584 0.287 0.000 1.069 433 A CA 0.524 52.684 52.037 0.204 0.000 0.763 433 A CB 0.016 19.121 19.000 0.176 0.000 1.001 433 A HN 0.756 nan 8.150 nan 0.000 0.498 434 Y N 3.460 123.855 120.300 0.158 0.000 2.526 434 Y HA 0.597 5.147 4.550 -0.000 0.000 0.328 434 Y C -0.815 175.262 175.900 0.295 0.000 0.995 434 Y CA -1.151 57.088 58.100 0.231 0.000 1.304 434 Y CB 0.430 39.020 38.460 0.217 0.000 1.096 434 Y HN 0.537 nan 8.280 nan 0.000 0.499 435 I N 5.171 125.737 120.570 -0.006 0.000 2.603 435 I HA 0.382 4.552 4.170 -0.000 0.000 0.300 435 I C -0.532 175.211 176.117 -0.624 0.000 1.017 435 I CA -1.315 59.838 61.300 -0.245 0.000 1.098 435 I CB 2.112 40.040 38.000 -0.119 0.000 1.279 435 I HN 0.379 nan 8.210 nan 0.000 0.437 436 K N 4.260 123.918 120.400 -1.237 0.000 2.297 436 K HA 0.305 4.625 4.320 -0.000 0.000 0.286 436 K C 0.340 176.487 176.600 -0.756 0.000 1.053 436 K CA -0.278 54.999 56.287 -1.682 0.000 0.940 436 K CB 1.133 32.410 32.500 -2.038 0.000 1.019 436 K HN 0.593 nan 8.250 nan 0.000 0.475 437 V N 1.802 121.404 119.914 -0.520 0.000 3.477 437 V HA 0.410 4.530 4.120 -0.000 0.000 0.297 437 V C -0.340 175.691 176.094 -0.105 0.000 1.433 437 V CA -0.292 61.892 62.300 -0.193 0.000 1.052 437 V CB -0.541 31.264 31.823 -0.029 0.000 0.895 437 V HN 0.652 nan 8.190 nan 0.000 0.438 438 F N 0.903 120.534 119.950 -0.531 0.000 2.628 438 F HA 0.706 5.233 4.527 -0.000 0.000 0.309 438 F C -1.826 173.675 175.800 -0.498 0.000 1.108 438 F CA -0.844 56.944 58.000 -0.353 0.000 0.971 438 F CB 2.098 41.057 39.000 -0.069 0.000 1.279 438 F HN 0.085 nan 8.300 nan 0.000 0.441 439 D N 5.682 125.384 120.400 -1.163 0.000 2.549 439 D HA 0.296 4.935 4.640 -0.000 0.000 0.251 439 D C 0.519 176.327 176.300 -0.820 0.000 1.153 439 D CA -0.476 53.094 54.000 -0.717 0.000 0.861 439 D CB 1.483 42.065 40.800 -0.364 0.000 1.207 439 D HN 0.665 nan 8.370 nan 0.000 0.543 440 L N 3.764 124.774 121.223 -0.356 0.000 1.970 440 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 440 L C 2.209 179.060 176.870 -0.031 0.000 1.071 440 L CA 1.368 56.176 54.840 -0.053 0.000 0.751 440 L CB -0.072 42.077 42.059 0.150 0.000 0.889 440 L HN 0.562 nan 8.230 nan 0.000 0.432 441 R N -0.779 119.720 120.500 -0.002 0.000 2.091 441 R HA -0.251 4.088 4.340 -0.000 0.000 0.238 441 R C 2.201 178.523 176.300 0.036 0.000 1.136 441 R CA 1.793 57.931 56.100 0.063 0.000 0.959 441 R CB -0.488 29.842 30.300 0.050 0.000 0.856 441 R HN 0.535 nan 8.270 nan 0.000 0.437 442 Q N 0.666 120.446 119.800 -0.033 0.000 2.061 442 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 442 Q C 2.317 178.302 176.000 -0.025 0.000 0.984 442 Q CA 1.984 57.771 55.803 -0.026 0.000 0.846 442 Q CB -0.301 28.428 28.738 -0.014 0.000 0.902 442 Q HN 0.435 nan 8.270 nan 0.000 0.421 443 C N 0.588 119.836 119.300 -0.086 0.000 2.413 443 C HA -0.204 4.256 4.460 -0.000 0.000 0.277 443 C C 2.749 177.810 174.990 0.118 0.000 1.228 443 C CA 1.603 60.617 59.018 -0.007 0.000 1.731 443 C CB -1.321 26.413 27.740 -0.010 0.000 2.042 443 C HN 0.751 nan 8.230 nan 0.000 0.468 444 H N 0.834 119.914 119.070 0.017 0.000 2.352 444 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 444 H C 2.436 177.772 175.328 0.013 0.000 1.097 444 H CA 2.157 58.224 56.048 0.032 0.000 1.311 444 H CB -0.363 29.421 29.762 0.037 0.000 1.377 444 H HN 0.540 nan 8.280 nan 0.000 0.504 445 R N -0.398 120.112 120.500 0.016 0.000 2.073 445 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 445 R C 2.427 178.706 176.300 -0.035 0.000 1.134 445 R CA 1.534 57.594 56.100 -0.067 0.000 0.952 445 R CB -0.239 30.036 30.300 -0.041 0.000 0.850 445 R HN 0.318 nan 8.270 nan 0.000 0.433 446 Q N 1.540 121.336 119.800 -0.006 0.000 2.084 446 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 446 Q C 2.122 178.118 176.000 -0.007 0.000 0.978 446 Q CA 2.058 57.855 55.803 -0.011 0.000 0.844 446 Q CB -0.179 28.550 28.738 -0.014 0.000 0.898 446 Q HN 0.485 nan 8.270 nan 0.000 0.426 447 M N -1.382 118.232 119.600 0.024 0.000 2.175 447 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 447 M C 1.873 178.187 176.300 0.023 0.000 1.063 447 M CA 1.741 57.061 55.300 0.032 0.000 1.119 447 M CB -0.436 32.214 32.600 0.083 0.000 1.377 447 M HN 0.090 nan 8.290 nan 0.000 0.415 448 Q N 0.736 120.542 119.800 0.010 0.000 2.016 448 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 448 Q C 2.341 178.328 176.000 -0.022 0.000 0.978 448 Q CA 1.940 57.731 55.803 -0.020 0.000 0.833 448 Q CB -0.248 28.435 28.738 -0.093 0.000 0.895 448 Q HN 0.670 nan 8.270 nan 0.000 0.427 449 Q N 0.428 120.210 119.800 -0.029 0.000 2.061 449 Q HA -0.229 4.110 4.340 -0.000 0.000 0.204 449 Q C 2.153 178.144 176.000 -0.015 0.000 0.984 449 Q CA 1.310 57.099 55.803 -0.023 0.000 0.846 449 Q CB -0.119 28.605 28.738 -0.024 0.000 0.902 449 Q HN 0.435 nan 8.270 nan 0.000 0.421 450 Q N -0.354 119.437 119.800 -0.015 0.000 2.124 450 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 450 Q C 1.964 177.957 176.000 -0.011 0.000 0.977 450 Q CA 1.179 56.974 55.803 -0.015 0.000 0.850 450 Q CB -0.013 28.710 28.738 -0.024 0.000 0.901 450 Q HN 0.362 nan 8.270 nan 0.000 0.429 451 A N 0.512 123.327 122.820 -0.007 0.000 1.873 451 A HA -0.076 4.243 4.320 -0.000 0.000 0.215 451 A C 2.234 179.816 177.584 -0.004 0.000 1.186 451 A CA 1.432 53.466 52.037 -0.004 0.000 0.616 451 A CB -0.805 18.196 19.000 0.003 0.000 0.823 451 A HN 0.465 nan 8.150 nan 0.000 0.442 452 A N -0.739 122.078 122.820 -0.005 0.000 1.883 452 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 452 A C 2.305 179.886 177.584 -0.005 0.000 1.186 452 A CA 2.453 54.487 52.037 -0.005 0.000 0.624 452 A CB -1.366 17.629 19.000 -0.009 0.000 0.822 452 A HN 0.435 nan 8.150 nan 0.000 0.444 453 T N 0.231 114.781 114.554 -0.006 0.000 2.788 453 T HA 0.018 4.368 4.350 -0.000 0.000 0.268 453 T C 2.174 176.872 174.700 -0.003 0.000 1.044 453 T CA 1.434 63.531 62.100 -0.005 0.000 1.139 453 T CB -0.426 68.439 68.868 -0.005 0.000 0.867 453 T HN 0.609 nan 8.240 nan 0.000 0.454 454 A N 0.912 123.729 122.820 -0.004 0.000 1.972 454 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 454 A C 1.894 179.477 177.584 -0.002 0.000 1.169 454 A CA 1.125 53.160 52.037 -0.003 0.000 0.635 454 A CB -0.411 18.586 19.000 -0.005 0.000 0.810 454 A HN 0.391 nan 8.150 nan 0.000 0.446 455 Q N -0.286 119.512 119.800 -0.002 0.000 2.823 455 Q HA 0.606 4.946 4.340 -0.000 0.000 0.370 455 Q C -0.358 175.642 176.000 -0.000 0.000 1.110 455 Q CA 0.480 56.283 55.803 -0.001 0.000 0.990 455 Q CB -0.466 28.272 28.738 0.000 0.000 1.383 455 Q HN 0.607 nan 8.270 nan 0.000 0.430 493 D N 0.683 121.088 120.400 0.008 0.000 2.221 493 D HA -0.159 4.481 4.640 -0.000 0.000 0.204 493 D C 1.498 177.808 176.300 0.016 0.000 0.982 493 D CA 2.049 56.060 54.000 0.018 0.000 0.857 493 D CB 0.253 41.068 40.800 0.024 0.000 0.934 493 D HN 0.624 nan 8.370 nan 0.000 0.475 494 D N -0.757 119.646 120.400 0.005 0.000 2.149 494 D HA -0.047 4.593 4.640 -0.000 0.000 0.206 494 D C 2.118 178.389 176.300 -0.048 0.000 0.967 494 D CA 0.163 54.160 54.000 -0.006 0.000 0.848 494 D CB -0.080 40.717 40.800 -0.005 0.000 0.998 494 D HN 0.166 nan 8.370 nan 0.000 0.474 495 L N 1.442 122.641 121.223 -0.040 0.000 2.079 495 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 495 L C 2.474 179.315 176.870 -0.048 0.000 1.081 495 L CA 1.375 56.185 54.840 -0.051 0.000 0.752 495 L CB -0.836 41.209 42.059 -0.024 0.000 0.896 495 L HN 0.202 nan 8.230 nan 0.000 0.433 496 R N -0.123 120.363 120.500 -0.025 0.000 2.115 496 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 496 R C 2.131 178.411 176.300 -0.034 0.000 1.111 496 R CA 0.882 56.972 56.100 -0.017 0.000 0.976 496 R CB -0.505 29.798 30.300 0.005 0.000 0.870 496 R HN 0.220 nan 8.270 nan 0.000 0.445 497 R N 0.984 121.469 120.500 -0.025 0.000 2.159 497 R HA -0.022 4.318 4.340 -0.000 0.000 0.237 497 R C 2.184 178.486 176.300 0.002 0.000 1.131 497 R CA 1.320 57.444 56.100 0.040 0.000 0.982 497 R CB -0.428 29.954 30.300 0.137 0.000 0.868 497 R HN 0.307 nan 8.270 nan 0.000 0.453 498 L N -0.316 120.784 121.223 -0.204 0.000 2.275 498 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 498 L C 1.515 178.473 176.870 0.147 0.000 1.119 498 L CA 0.610 55.330 54.840 -0.200 0.000 0.790 498 L CB -0.194 41.758 42.059 -0.179 0.000 0.919 498 L HN 0.297 nan 8.230 nan 0.000 0.443 499 C N -0.296 119.051 119.300 0.078 0.000 2.688 499 C HA 0.428 4.888 4.460 -0.000 0.000 0.297 499 C C 0.827 175.766 174.990 -0.085 0.000 1.308 499 C CA -0.760 58.280 59.018 0.037 0.000 1.726 499 C CB -1.367 26.384 27.740 0.018 0.000 1.982 499 C HN 0.179 nan 8.230 nan 0.000 0.604 500 I N 0.736 121.301 120.570 -0.010 0.000 2.545 500 I HA 0.470 4.639 4.170 -0.000 0.000 0.292 500 I C -0.706 175.469 176.117 0.097 0.000 1.040 500 I CA -0.422 60.846 61.300 -0.054 0.000 1.068 500 I CB 1.747 39.654 38.000 -0.156 0.000 1.251 500 I HN -0.034 nan 8.210 nan 0.000 0.424 501 L N 5.776 127.052 121.223 0.088 0.000 2.342 501 L HA 0.658 4.997 4.340 -0.000 0.000 0.271 501 L C -0.390 176.574 176.870 0.157 0.000 1.008 501 L CA -0.683 54.241 54.840 0.141 0.000 0.818 501 L CB 1.862 44.001 42.059 0.133 0.000 1.296 501 L HN 0.506 nan 8.230 nan 0.000 0.427 502 R N 2.988 123.588 120.500 0.167 0.000 2.686 502 R HA 0.744 5.084 4.340 -0.000 0.000 0.283 502 R C -1.206 175.204 176.300 0.184 0.000 0.978 502 R CA -0.712 55.493 56.100 0.176 0.000 0.897 502 R CB 2.811 33.152 30.300 0.068 0.000 1.192 502 R HN 0.581 nan 8.270 nan 0.000 0.457 503 M N 1.543 121.238 119.600 0.158 0.000 2.277 503 M HA 0.271 4.751 4.480 -0.000 0.000 0.282 503 M C -1.550 174.761 176.300 0.019 0.000 1.074 503 M CA -0.361 54.996 55.300 0.096 0.000 0.954 503 M CB 2.336 34.909 32.600 -0.045 0.000 1.672 503 M HN 0.568 nan 8.290 nan 0.000 0.471 504 S N 2.784 118.570 115.700 0.143 0.000 2.480 504 S HA 0.469 4.938 4.470 -0.000 0.000 0.286 504 S C 0.236 174.948 174.600 0.187 0.000 1.180 504 S CA -0.445 57.855 58.200 0.168 0.000 1.075 504 S CB 0.518 63.826 63.200 0.180 0.000 0.996 504 S HN 0.671 nan 8.310 nan 0.000 0.487 505 F N 3.362 123.502 119.950 0.317 0.000 2.293 505 F HA 0.040 4.567 4.527 -0.000 0.000 0.297 505 F C 2.008 177.975 175.800 0.278 0.000 1.089 505 F CA 1.063 59.227 58.000 0.272 0.000 1.377 505 F CB 0.041 39.166 39.000 0.208 0.000 1.051 505 F HN 0.603 nan 8.300 nan 0.000 0.511 506 V N -5.035 115.129 119.914 0.416 0.000 3.251 506 V HA 0.314 4.434 4.120 -0.000 0.000 0.239 506 V C 0.276 176.491 176.094 0.201 0.000 1.332 506 V CA -0.154 62.334 62.300 0.315 0.000 1.224 506 V CB 0.003 31.959 31.823 0.221 0.000 1.004 506 V HN -0.243 nan 8.190 nan 0.000 0.464 507 K N 2.515 122.935 120.400 0.033 0.000 2.159 507 K HA 0.677 4.996 4.320 -0.000 0.000 0.266 507 K C 0.165 176.307 176.600 -0.763 0.000 0.975 507 K CA 0.282 56.413 56.287 -0.259 0.000 0.865 507 K CB 1.677 34.100 32.500 -0.128 0.000 1.087 507 K HN 0.443 nan 8.250 nan 0.000 0.446 508 G N 1.771 109.569 108.800 -1.670 0.000 2.476 508 G HA2 0.455 4.415 3.960 -0.000 0.000 0.286 508 G HA3 0.455 4.415 3.960 -0.000 0.000 0.286 508 G C -0.835 173.330 174.900 -1.226 0.000 1.177 508 G CA -0.679 42.975 45.100 -2.411 0.000 0.870 508 G HN 0.690 nan 8.290 nan 0.000 0.528 509 W N -0.136 120.609 121.300 -0.926 0.000 3.017 509 W HA 0.812 5.472 4.660 0.000 0.000 0.341 509 W C 0.236 176.654 176.519 -0.168 0.000 1.180 509 W CA -0.911 56.169 57.345 -0.441 0.000 1.097 509 W CB 1.020 30.270 29.460 -0.351 0.000 1.468 509 W HN 1.560 nan 8.180 nan 0.000 0.584 510 G N 0.075 108.881 108.800 0.010 0.000 2.555 510 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.686 510 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.686 510 G C -1.971 172.956 174.900 0.046 0.000 1.275 510 G CA -0.546 44.520 45.100 -0.057 0.000 0.871 510 G HN 0.477 nan 8.290 nan 0.000 0.603 511 P HA -0.179 nan 4.420 nan 0.000 0.224 511 P C 0.969 178.234 177.300 -0.058 0.000 1.153 511 P CA 2.204 65.286 63.100 -0.030 0.000 0.947 511 P CB -0.040 31.627 31.700 -0.055 0.000 0.790 512 D N -3.440 116.885 120.400 -0.124 0.000 2.323 512 D HA 0.074 4.713 4.640 -0.000 0.000 0.239 512 D C -0.141 175.878 176.300 -0.468 0.000 1.129 512 D CA 0.491 54.323 54.000 -0.280 0.000 0.865 512 D CB -0.411 40.175 40.800 -0.356 0.000 0.913 512 D HN 0.280 nan 8.370 nan 0.000 0.517 513 Y N -0.870 119.384 120.300 -0.077 0.000 2.576 513 Y HA 0.292 4.842 4.550 -0.000 0.000 0.346 513 Y C -1.559 174.314 175.900 -0.045 0.000 1.018 513 Y CA -2.206 55.851 58.100 -0.072 0.000 1.050 513 Y CB 1.604 39.995 38.460 -0.116 0.000 1.280 513 Y HN -0.226 nan 8.280 nan 0.000 0.474 514 P HA -0.038 nan 4.420 nan 0.000 0.234 514 P C -0.383 176.955 177.300 0.063 0.000 1.167 514 P CA 0.928 64.071 63.100 0.073 0.000 0.763 514 P CB 0.484 32.221 31.700 0.062 0.000 0.835 515 R N 0.534 121.085 120.500 0.085 0.000 2.338 515 R HA 0.215 4.555 4.340 -0.000 0.000 0.317 515 R C 1.431 177.783 176.300 0.087 0.000 0.968 515 R CA -0.414 55.719 56.100 0.056 0.000 0.849 515 R CB 1.286 31.601 30.300 0.025 0.000 1.128 515 R HN 0.008 nan 8.270 nan 0.000 0.448 516 Q N 1.508 121.338 119.800 0.050 0.000 2.096 516 Q HA -0.031 4.309 4.340 -0.000 0.000 0.197 516 Q C -0.135 175.919 176.000 0.089 0.000 0.964 516 Q CA 1.149 56.986 55.803 0.057 0.000 0.838 516 Q CB 0.461 29.210 28.738 0.018 0.000 0.906 516 Q HN 0.671 nan 8.270 nan 0.000 0.444 517 S N -1.255 114.438 115.700 -0.012 0.000 2.632 517 S HA 0.325 4.795 4.470 -0.000 0.000 0.289 517 S C 0.692 174.944 174.600 -0.580 0.000 1.115 517 S CA -0.832 57.266 58.200 -0.171 0.000 0.889 517 S CB 0.815 63.895 63.200 -0.200 0.000 1.116 517 S HN 0.300 nan 8.310 nan 0.000 0.486 518 I N 1.280 121.093 120.570 -1.262 0.000 2.361 518 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 518 I C 2.219 177.508 176.117 -1.381 0.000 1.133 518 I CA 1.393 61.572 61.300 -1.867 0.000 1.413 518 I CB -0.162 36.348 38.000 -2.483 0.000 1.073 518 I HN 0.886 nan 8.210 nan 0.000 0.424 519 K N 0.179 120.035 120.400 -0.907 0.000 2.574 519 K HA -0.119 4.201 4.320 -0.000 0.000 0.193 519 K C 1.086 177.607 176.600 -0.133 0.000 1.035 519 K CA 1.085 57.176 56.287 -0.326 0.000 0.982 519 K CB -0.208 32.222 32.500 -0.116 0.000 0.795 519 K HN 0.451 nan 8.250 nan 0.000 0.491 520 E N 1.428 121.483 120.200 -0.242 0.000 2.474 520 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 520 E C -0.125 176.423 176.600 -0.087 0.000 1.039 520 E CA 0.141 56.473 56.400 -0.114 0.000 0.881 520 E CB 0.692 30.333 29.700 -0.099 0.000 0.970 520 E HN 0.449 nan 8.360 nan 0.000 0.486 521 T N -1.067 113.398 114.554 -0.149 0.000 2.909 521 T HA 0.163 4.513 4.350 -0.000 0.000 0.289 521 T C -1.693 173.081 174.700 0.124 0.000 1.005 521 T CA -1.906 60.166 62.100 -0.047 0.000 1.084 521 T CB 1.600 70.388 68.868 -0.132 0.000 0.975 521 T HN -0.221 nan 8.240 nan 0.000 0.509 522 P HA 0.087 nan 4.420 nan 0.000 0.223 522 P C 0.220 177.638 177.300 0.196 0.000 1.151 522 P CA 0.288 63.473 63.100 0.141 0.000 0.787 522 P CB -0.364 31.400 31.700 0.108 0.000 0.788 523 C N -0.954 118.537 119.300 0.318 0.000 2.924 523 C HA 0.722 5.182 4.460 -0.000 0.000 0.400 523 C C -1.002 174.375 174.990 0.644 0.000 1.032 523 C CA -1.077 58.195 59.018 0.424 0.000 1.236 523 C CB 0.156 28.187 27.740 0.485 0.000 1.660 523 C HN 0.474 nan 8.230 nan 0.000 0.510 524 W N 2.374 123.858 121.300 0.307 0.000 3.025 524 W HA 0.831 5.491 4.660 -0.000 0.000 0.343 524 W C -1.608 175.131 176.519 0.367 0.000 1.246 524 W CA -1.560 55.918 57.345 0.221 0.000 1.178 524 W CB 0.648 30.065 29.460 -0.071 0.000 1.463 524 W HN 0.940 nan 8.180 nan 0.000 0.578 525 I N -0.701 120.182 120.570 0.522 0.000 2.934 525 I HA 0.718 4.888 4.170 -0.000 0.000 0.306 525 I C -1.120 175.288 176.117 0.484 0.000 1.110 525 I CA -1.000 60.572 61.300 0.454 0.000 1.019 525 I CB 2.682 40.930 38.000 0.414 0.000 1.227 525 I HN 0.537 nan 8.210 nan 0.000 0.434 526 E N 4.348 124.817 120.200 0.449 0.000 2.191 526 E HA 0.606 4.956 4.350 -0.000 0.000 0.263 526 E C -1.714 175.102 176.600 0.361 0.000 0.881 526 E CA -0.727 55.924 56.400 0.418 0.000 0.757 526 E CB 1.973 31.950 29.700 0.461 0.000 1.147 526 E HN 0.669 nan 8.360 nan 0.000 0.414 527 I N 4.014 124.749 120.570 0.275 0.000 2.362 527 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 527 I C -0.723 175.509 176.117 0.192 0.000 0.994 527 I CA -0.768 60.654 61.300 0.203 0.000 1.158 527 I CB 1.148 39.222 38.000 0.122 0.000 1.315 527 I HN 0.518 nan 8.210 nan 0.000 0.451 528 H N 6.123 125.225 119.070 0.053 0.000 2.594 528 H HA 0.394 4.950 4.556 -0.000 0.000 0.304 528 H C -0.768 174.622 175.328 0.104 0.000 1.068 528 H CA -0.596 55.508 56.048 0.093 0.000 1.308 528 H CB 1.043 30.890 29.762 0.141 0.000 1.409 528 H HN 0.267 nan 8.280 nan 0.000 0.460 529 L N 4.492 125.771 121.223 0.092 0.000 2.295 529 L HA 0.084 4.424 4.340 -0.000 0.000 0.288 529 L C 1.456 178.460 176.870 0.223 0.000 1.079 529 L CA 0.457 55.336 54.840 0.065 0.000 0.830 529 L CB -0.314 41.583 42.059 -0.270 0.000 1.200 529 L HN 0.841 nan 8.230 nan 0.000 0.438 530 H N 1.969 121.097 119.070 0.098 0.000 2.321 530 H HA -0.085 4.470 4.556 -0.000 0.000 0.300 530 H C 1.617 177.005 175.328 0.100 0.000 1.087 530 H CA 0.865 56.979 56.048 0.109 0.000 1.319 530 H CB 0.623 30.465 29.762 0.133 0.000 1.379 530 H HN 0.443 nan 8.280 nan 0.000 0.501 531 R N 1.319 121.967 120.500 0.248 0.000 2.081 531 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 531 R C 2.373 178.742 176.300 0.116 0.000 1.131 531 R CA 1.271 57.467 56.100 0.159 0.000 0.960 531 R CB -0.681 29.713 30.300 0.157 0.000 0.856 531 R HN 0.330 nan 8.270 nan 0.000 0.436 532 A N 0.837 123.737 122.820 0.133 0.000 1.908 532 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 532 A C 2.436 180.074 177.584 0.090 0.000 1.181 532 A CA 1.253 53.376 52.037 0.144 0.000 0.627 532 A CB -0.576 18.528 19.000 0.173 0.000 0.818 532 A HN 0.313 nan 8.150 nan 0.000 0.445 533 L N -0.955 120.314 121.223 0.075 0.000 2.141 533 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 533 L C 2.870 179.764 176.870 0.040 0.000 1.094 533 L CA 1.319 56.189 54.840 0.050 0.000 0.763 533 L CB -0.517 41.562 42.059 0.035 0.000 0.908 533 L HN 0.500 nan 8.230 nan 0.000 0.437 534 Q N -0.083 119.743 119.800 0.043 0.000 2.050 534 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 534 Q C 2.399 178.416 176.000 0.029 0.000 0.980 534 Q CA 1.367 57.193 55.803 0.038 0.000 0.840 534 Q CB -0.162 28.600 28.738 0.041 0.000 0.898 534 Q HN 0.506 nan 8.270 nan 0.000 0.424 535 L N 0.537 121.756 121.223 -0.006 0.000 2.042 535 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 535 L C 2.454 179.342 176.870 0.031 0.000 1.076 535 L CA 0.886 55.689 54.840 -0.063 0.000 0.749 535 L CB -0.539 41.366 42.059 -0.256 0.000 0.893 535 L HN 0.344 nan 8.230 nan 0.000 0.432 536 L N 0.032 121.284 121.223 0.048 0.000 2.083 536 L HA -0.270 4.070 4.340 -0.000 0.000 0.209 536 L C 2.136 179.034 176.870 0.047 0.000 1.083 536 L CA 1.980 56.854 54.840 0.058 0.000 0.752 536 L CB -0.327 41.759 42.059 0.045 0.000 0.899 536 L HN 0.356 nan 8.230 nan 0.000 0.433 537 D N -0.269 120.164 120.400 0.054 0.000 2.117 537 D HA -0.227 4.412 4.640 -0.000 0.000 0.197 537 D C 2.012 178.411 176.300 0.164 0.000 0.987 537 D CA 1.433 55.479 54.000 0.077 0.000 0.829 537 D CB 0.200 41.065 40.800 0.109 0.000 0.961 537 D HN 0.388 nan 8.370 nan 0.000 0.460 538 E N -0.413 119.878 120.200 0.152 0.000 2.031 538 E HA -0.156 4.193 4.350 -0.000 0.000 0.193 538 E C 2.363 179.054 176.600 0.150 0.000 0.994 538 E CA 1.082 57.583 56.400 0.169 0.000 0.800 538 E CB -0.081 29.686 29.700 0.113 0.000 0.752 538 E HN 0.123 nan 8.360 nan 0.000 0.447 539 V N 1.814 121.799 119.914 0.118 0.000 2.250 539 V HA -0.302 3.817 4.120 -0.000 0.000 0.250 539 V C 2.379 178.501 176.094 0.046 0.000 1.060 539 V CA 1.733 64.089 62.300 0.093 0.000 1.030 539 V CB -0.535 31.346 31.823 0.097 0.000 0.643 539 V HN 0.315 nan 8.190 nan 0.000 0.445 540 L N -0.888 120.331 121.223 -0.006 0.000 2.187 540 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 540 L C 2.321 179.105 176.870 -0.143 0.000 1.100 540 L CA 1.743 56.524 54.840 -0.098 0.000 0.765 540 L CB -0.724 41.227 42.059 -0.180 0.000 0.904 540 L HN 0.490 nan 8.230 nan 0.000 0.437 541 H N -1.499 117.587 119.070 0.026 0.000 2.535 541 H HA -0.036 4.520 4.556 -0.000 0.000 0.273 541 H C 1.690 177.030 175.328 0.021 0.000 0.983 541 H CA 1.161 57.222 56.048 0.022 0.000 1.238 541 H CB 0.271 30.045 29.762 0.021 0.000 1.412 541 H HN 0.287 nan 8.280 nan 0.000 0.562 542 T N -1.182 113.442 114.554 0.117 0.000 3.273 542 T HA 0.232 4.581 4.350 -0.000 0.000 0.254 542 T C 0.195 174.922 174.700 0.045 0.000 1.002 542 T CA -0.341 61.805 62.100 0.076 0.000 0.913 542 T CB -0.117 68.792 68.868 0.068 0.000 1.056 542 T HN -0.053 nan 8.240 nan 0.000 0.576 543 M N 0.000 119.620 119.600 0.034 0.000 2.572 543 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 543 M CA 0.000 55.308 55.300 0.014 0.000 0.988 543 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 543 M HN 0.000 nan 8.290 nan 0.000 0.411