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 1i58_1_B DATA FIRST_RESID 354 DATA SEQUENCE HMVPISFVFN RFPRMVRDLA KKMNKEVNFI MRGEDTELDR TFVEEIGEPL DATA SEQUENCE LHLLRNAIDH GIEPKEERIA KGKPPIGTLI LSARHEGNNV VIEVEDDGRG DATA SEQUENCE IDKEKIIRKA IEKGLIDESK AATLSDQEIL NFLFVPGFSX XXXXXXXXXX DATA SEQUENCE XVGMDVVKNV VESLNGSISI ESEKDKGTKV TIRLPLT 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 354 H HA 0.000 nan 4.556 nan 0.000 0.296 354 H C 0.000 175.253 175.328 -0.124 0.000 0.993 354 H CA 0.000 55.989 56.048 -0.098 0.000 1.023 354 H CB 0.000 29.700 29.762 -0.103 0.000 1.292 355 M N 1.746 121.327 119.600 -0.033 0.000 2.644 355 M HA 0.757 5.237 4.480 0.000 0.000 0.316 355 M C -0.255 176.022 176.300 -0.038 0.000 1.200 355 M CA -1.348 53.923 55.300 -0.048 0.000 0.944 355 M CB 2.623 35.208 32.600 -0.025 0.000 1.691 355 M HN 0.288 nan 8.290 nan 0.000 0.471 356 V N -1.012 118.884 119.914 -0.031 0.000 3.078 356 V HA 0.735 4.855 4.120 0.000 0.000 0.311 356 V C -2.895 173.254 176.094 0.093 0.000 1.138 356 V CA -2.196 60.113 62.300 0.015 0.000 1.007 356 V CB 1.740 33.479 31.823 -0.140 0.000 1.045 356 V HN 0.678 nan 8.190 nan 0.000 0.432 357 P HA 0.221 nan 4.420 nan 0.000 0.268 357 P C 0.825 178.173 177.300 0.080 0.000 1.205 357 P CA 0.121 63.271 63.100 0.084 0.000 0.771 357 P CB 1.294 33.023 31.700 0.048 0.000 0.858 358 I N 2.440 122.949 120.570 -0.102 0.000 3.083 358 I HA -0.233 3.937 4.170 0.000 0.000 0.273 358 I C 1.960 177.871 176.117 -0.343 0.000 1.297 358 I CA 1.052 62.194 61.300 -0.262 0.000 1.452 358 I CB -0.052 37.625 38.000 -0.539 0.000 1.078 358 I HN 0.355 nan 8.210 nan 0.000 0.484 359 S N 0.255 115.827 115.700 -0.213 0.000 2.419 359 S HA -0.206 4.264 4.470 0.000 0.000 0.235 359 S C 1.718 176.240 174.600 -0.130 0.000 1.019 359 S CA 0.943 59.047 58.200 -0.161 0.000 0.982 359 S CB -0.922 62.166 63.200 -0.186 0.000 0.789 359 S HN 0.488 nan 8.310 nan 0.000 0.490 360 F N 1.310 121.216 119.950 -0.074 0.000 2.333 360 F HA 0.033 4.560 4.527 0.000 0.000 0.300 360 F C 2.218 177.990 175.800 -0.047 0.000 1.083 360 F CA 0.678 58.650 58.000 -0.046 0.000 1.395 360 F CB -0.099 38.880 39.000 -0.035 0.000 1.056 360 F HN 0.122 nan 8.300 nan 0.000 0.529 361 V N -1.798 118.187 119.914 0.119 0.000 2.581 361 V HA -0.123 3.997 4.120 0.000 0.000 0.240 361 V C 1.945 178.045 176.094 0.009 0.000 1.054 361 V CA 0.798 63.158 62.300 0.099 0.000 1.076 361 V CB -0.524 31.441 31.823 0.236 0.000 0.748 361 V HN 0.073 nan 8.190 nan 0.000 0.474 362 F N 1.454 121.343 119.950 -0.102 0.000 2.234 362 F HA -0.036 4.491 4.527 0.000 0.000 0.299 362 F C 2.339 178.055 175.800 -0.140 0.000 1.087 362 F CA 0.480 58.451 58.000 -0.048 0.000 1.340 362 F CB -1.335 37.738 39.000 0.123 0.000 1.031 362 F HN 0.221 nan 8.300 nan 0.000 0.500 363 N N 1.023 119.750 118.700 0.045 0.000 2.132 363 N HA -0.236 4.504 4.740 0.000 0.000 0.191 363 N C 1.824 177.312 175.510 -0.037 0.000 1.015 363 N CA 1.602 54.649 53.050 -0.005 0.000 0.864 363 N CB -0.519 37.927 38.487 -0.067 0.000 1.006 363 N HN 0.452 nan 8.380 nan 0.000 0.430 364 R N -0.419 119.976 120.500 -0.176 0.000 2.307 364 R HA 0.117 4.457 4.340 0.000 0.000 0.199 364 R C 1.714 178.017 176.300 0.005 0.000 1.000 364 R CA 0.426 56.455 56.100 -0.117 0.000 1.023 364 R CB -0.629 29.579 30.300 -0.154 0.000 0.908 364 R HN 0.208 nan 8.270 nan 0.000 0.473 365 F N 1.641 121.646 119.950 0.092 0.000 2.163 365 F HA 0.075 4.603 4.527 0.000 0.000 0.297 365 F C -0.496 175.256 175.800 -0.080 0.000 1.094 365 F CA -0.363 57.644 58.000 0.011 0.000 1.290 365 F CB -0.831 38.215 39.000 0.078 0.000 1.017 365 F HN 0.051 nan 8.300 nan 0.000 0.483 366 P HA -0.234 nan 4.420 nan 0.000 0.215 366 P C 1.302 178.636 177.300 0.056 0.000 1.157 366 P CA 1.685 64.931 63.100 0.243 0.000 0.874 366 P CB -0.067 31.805 31.700 0.285 0.000 0.790 367 R N -0.469 120.069 120.500 0.063 0.000 2.073 367 R HA -0.047 4.294 4.340 0.000 0.000 0.234 367 R C 2.224 178.521 176.300 -0.004 0.000 1.134 367 R CA 1.822 57.939 56.100 0.028 0.000 0.952 367 R CB -1.169 29.151 30.300 0.035 0.000 0.850 367 R HN 0.092 nan 8.270 nan 0.000 0.433 368 M N -0.478 119.127 119.600 0.009 0.000 2.117 368 M HA -0.144 4.336 4.480 0.000 0.000 0.262 368 M C 2.128 178.362 176.300 -0.110 0.000 1.065 368 M CA 1.463 56.755 55.300 -0.013 0.000 1.114 368 M CB -0.147 32.494 32.600 0.070 0.000 1.361 368 M HN 0.047 nan 8.290 nan 0.000 0.408 369 V N 0.156 119.928 119.914 -0.237 0.000 2.343 369 V HA -0.263 3.857 4.120 0.000 0.000 0.247 369 V C 2.441 178.414 176.094 -0.203 0.000 1.051 369 V CA 1.795 63.879 62.300 -0.360 0.000 1.036 369 V CB -0.818 30.513 31.823 -0.820 0.000 0.654 369 V HN 0.469 nan 8.190 nan 0.000 0.451 370 R N 0.018 120.439 120.500 -0.133 0.000 2.083 370 R HA -0.212 4.129 4.340 0.000 0.000 0.237 370 R C 2.087 178.355 176.300 -0.053 0.000 1.137 370 R CA 2.229 58.292 56.100 -0.061 0.000 0.951 370 R CB -0.419 29.869 30.300 -0.019 0.000 0.851 370 R HN 0.517 nan 8.270 nan 0.000 0.434 371 D N 0.481 120.851 120.400 -0.050 0.000 2.117 371 D HA -0.139 4.501 4.640 0.000 0.000 0.198 371 D C 2.064 178.335 176.300 -0.049 0.000 0.982 371 D CA 0.990 54.968 54.000 -0.038 0.000 0.828 371 D CB -0.102 40.683 40.800 -0.025 0.000 0.967 371 D HN 0.276 nan 8.370 nan 0.000 0.464 372 L N 0.793 121.973 121.223 -0.072 0.000 2.046 372 L HA -0.162 4.178 4.340 0.000 0.000 0.208 372 L C 2.595 179.418 176.870 -0.079 0.000 1.077 372 L CA 1.123 55.914 54.840 -0.081 0.000 0.747 372 L CB -0.349 41.643 42.059 -0.112 0.000 0.896 372 L HN -0.032 nan 8.230 nan 0.000 0.432 373 A N 0.250 123.021 122.820 -0.082 0.000 1.877 373 A HA -0.269 4.051 4.320 0.000 0.000 0.216 373 A C 2.286 179.842 177.584 -0.046 0.000 1.186 373 A CA 2.079 54.077 52.037 -0.066 0.000 0.620 373 A CB -0.461 18.503 19.000 -0.060 0.000 0.822 373 A HN 0.273 nan 8.150 nan 0.000 0.443 374 K N 0.325 120.702 120.400 -0.039 0.000 2.020 374 K HA -0.188 4.132 4.320 0.000 0.000 0.212 374 K C 2.048 178.631 176.600 -0.028 0.000 1.050 374 K CA 2.277 58.547 56.287 -0.027 0.000 0.929 374 K CB -0.315 32.172 32.500 -0.022 0.000 0.714 374 K HN 0.406 nan 8.250 nan 0.000 0.443 375 K N -0.493 119.887 120.400 -0.033 0.000 2.147 375 K HA -0.064 4.256 4.320 0.000 0.000 0.205 375 K C 1.235 177.814 176.600 -0.035 0.000 1.049 375 K CA 1.571 57.840 56.287 -0.031 0.000 0.936 375 K CB 0.022 32.502 32.500 -0.033 0.000 0.722 375 K HN 0.256 nan 8.250 nan 0.000 0.446 376 M N 0.459 120.032 119.600 -0.045 0.000 2.475 376 M HA 0.097 4.577 4.480 0.000 0.000 0.261 376 M C -0.611 175.665 176.300 -0.040 0.000 1.177 376 M CA 0.073 55.344 55.300 -0.049 0.000 0.979 376 M CB 0.205 32.764 32.600 -0.070 0.000 1.482 376 M HN 0.146 nan 8.290 nan 0.000 0.484 377 N N 1.552 120.233 118.700 -0.032 0.000 2.727 377 N HA -0.145 4.595 4.740 0.000 0.000 0.249 377 N C -0.923 174.572 175.510 -0.025 0.000 1.048 377 N CA 0.421 53.457 53.050 -0.024 0.000 0.714 377 N CB -0.461 38.014 38.487 -0.020 0.000 0.959 377 N HN 0.248 nan 8.380 nan 0.000 0.544 378 K N 1.252 121.633 120.400 -0.030 0.000 2.259 378 K HA 0.389 4.709 4.320 0.000 0.000 0.249 378 K C -0.048 176.539 176.600 -0.023 0.000 0.942 378 K CA -0.341 55.928 56.287 -0.029 0.000 0.816 378 K CB 1.412 33.887 32.500 -0.042 0.000 1.155 378 K HN 0.158 nan 8.250 nan 0.000 0.428 379 E N 1.588 121.779 120.200 -0.015 0.000 2.092 379 E HA 0.364 4.715 4.350 0.000 0.000 0.271 379 E C -0.835 175.764 176.600 -0.002 0.000 0.919 379 E CA -0.704 55.692 56.400 -0.007 0.000 0.760 379 E CB 1.677 31.376 29.700 -0.003 0.000 1.106 379 E HN 0.095 nan 8.360 nan 0.000 0.408 380 V N 3.084 123.000 119.914 0.003 0.000 2.638 380 V HA 0.257 4.377 4.120 0.000 0.000 0.306 380 V C -0.490 175.633 176.094 0.049 0.000 1.052 380 V CA -1.069 61.242 62.300 0.019 0.000 0.885 380 V CB 2.065 33.889 31.823 0.001 0.000 0.999 380 V HN 0.545 nan 8.190 nan 0.000 0.424 381 N N 2.988 121.727 118.700 0.065 0.000 2.457 381 N HA 0.398 5.138 4.740 0.000 0.000 0.250 381 N C -1.277 174.321 175.510 0.147 0.000 0.982 381 N CA -0.320 52.780 53.050 0.083 0.000 0.941 381 N CB 0.789 39.303 38.487 0.045 0.000 1.120 381 N HN 0.510 nan 8.380 nan 0.000 0.505 382 F N 5.125 125.065 119.950 -0.017 0.000 2.411 382 F HA 0.553 5.080 4.527 0.000 0.000 0.350 382 F C -0.595 175.197 175.800 -0.015 0.000 1.114 382 F CA -1.068 56.918 58.000 -0.024 0.000 1.135 382 F CB 0.416 39.404 39.000 -0.021 0.000 1.120 382 F HN 0.363 nan 8.300 nan 0.000 0.495 383 I N 7.394 127.651 120.570 -0.522 0.000 2.436 383 I HA 0.363 4.533 4.170 0.000 0.000 0.289 383 I C -0.723 174.986 176.117 -0.680 0.000 1.010 383 I CA -0.612 60.409 61.300 -0.464 0.000 1.098 383 I CB 1.832 39.704 38.000 -0.214 0.000 1.266 383 I HN 0.442 nan 8.210 nan 0.000 0.434 384 M N 6.000 125.296 119.600 -0.507 0.000 2.364 384 M HA 0.581 5.061 4.480 0.000 0.000 0.334 384 M C -0.706 175.540 176.300 -0.091 0.000 1.107 384 M CA -0.532 54.566 55.300 -0.337 0.000 0.988 384 M CB 2.268 34.737 32.600 -0.219 0.000 1.673 384 M HN 0.491 nan 8.290 nan 0.000 0.441 385 R N 0.326 120.833 120.500 0.011 0.000 2.686 385 R HA 0.583 4.923 4.340 0.000 0.000 0.283 385 R C 0.359 176.744 176.300 0.142 0.000 0.978 385 R CA -0.439 55.693 56.100 0.053 0.000 0.897 385 R CB 2.014 32.322 30.300 0.015 0.000 1.192 385 R HN 1.031 nan 8.270 nan 0.000 0.457 386 G N 1.865 110.713 108.800 0.079 0.000 2.198 386 G HA2 -0.282 3.679 3.960 0.000 0.000 0.257 386 G HA3 -0.282 3.679 3.960 0.000 0.000 0.257 386 G C 0.721 175.627 174.900 0.010 0.000 1.042 386 G CA 0.588 45.715 45.100 0.045 0.000 0.791 386 G HN 0.821 nan 8.290 nan 0.000 0.502 387 E N -0.222 119.998 120.200 0.034 0.000 2.401 387 E HA -0.105 4.245 4.350 0.000 0.000 0.199 387 E C 1.015 177.536 176.600 -0.131 0.000 1.023 387 E CA 1.334 57.695 56.400 -0.065 0.000 0.859 387 E CB -0.099 29.629 29.700 0.048 0.000 0.780 387 E HN 0.456 nan 8.360 nan 0.000 0.523 388 D N 1.060 121.405 120.400 -0.091 0.000 2.348 388 D HA 0.005 4.645 4.640 0.000 0.000 0.211 388 D C -0.119 176.108 176.300 -0.121 0.000 0.998 388 D CA 0.454 54.400 54.000 -0.090 0.000 0.873 388 D CB 0.065 40.824 40.800 -0.068 0.000 0.925 388 D HN 0.017 nan 8.370 nan 0.000 0.524 389 T N 1.913 116.371 114.554 -0.161 0.000 2.871 389 T HA 0.027 4.377 4.350 0.000 0.000 0.296 389 T C 0.428 175.053 174.700 -0.125 0.000 0.998 389 T CA 0.219 62.182 62.100 -0.228 0.000 1.162 389 T CB 0.586 69.341 68.868 -0.189 0.000 0.947 389 T HN 0.067 nan 8.240 nan 0.000 0.536 390 E N 2.339 122.493 120.200 -0.077 0.000 2.319 390 E HA 0.638 4.988 4.350 0.000 0.000 0.268 390 E C -0.008 176.705 176.600 0.188 0.000 1.050 390 E CA -0.689 55.751 56.400 0.067 0.000 0.878 390 E CB 1.010 30.756 29.700 0.077 0.000 1.066 390 E HN 0.556 nan 8.360 nan 0.000 0.406 391 L N -1.272 120.007 121.223 0.093 0.000 2.568 391 L HA 0.546 4.886 4.340 0.000 0.000 0.257 391 L C -0.610 176.209 176.870 -0.086 0.000 1.024 391 L CA -1.284 53.600 54.840 0.074 0.000 0.854 391 L CB 1.878 44.041 42.059 0.175 0.000 1.460 391 L HN 0.310 nan 8.230 nan 0.000 0.409 392 D N 1.560 121.763 120.400 -0.327 0.000 2.533 392 D HA -0.029 4.611 4.640 0.000 0.000 0.236 392 D C 1.255 177.320 176.300 -0.391 0.000 1.137 392 D CA 0.389 54.052 54.000 -0.562 0.000 0.867 392 D CB 1.288 41.279 40.800 -1.349 0.000 1.170 392 D HN 0.769 nan 8.370 nan 0.000 0.474 393 R N 1.506 121.863 120.500 -0.239 0.000 2.152 393 R HA -0.132 4.209 4.340 0.000 0.000 0.232 393 R C 1.614 177.836 176.300 -0.129 0.000 1.117 393 R CA 1.578 57.577 56.100 -0.168 0.000 0.981 393 R CB -0.874 29.332 30.300 -0.156 0.000 0.870 393 R HN 0.452 nan 8.270 nan 0.000 0.451 394 T N -2.283 112.165 114.554 -0.176 0.000 3.113 394 T HA 0.025 4.375 4.350 0.000 0.000 0.263 394 T C 1.496 176.303 174.700 0.178 0.000 1.143 394 T CA 0.488 62.562 62.100 -0.042 0.000 1.090 394 T CB -0.362 68.474 68.868 -0.054 0.000 0.922 394 T HN 0.372 nan 8.240 nan 0.000 0.521 395 F N 0.533 120.481 119.950 -0.003 0.000 2.473 395 F HA 0.105 4.632 4.527 0.000 0.000 0.294 395 F C 2.530 178.350 175.800 0.033 0.000 1.103 395 F CA -0.439 57.572 58.000 0.018 0.000 1.442 395 F CB -0.068 38.948 39.000 0.027 0.000 1.097 395 F HN 0.014 nan 8.300 nan 0.000 0.547 396 V N 0.689 120.724 119.914 0.202 0.000 2.233 396 V HA -0.345 3.775 4.120 0.000 0.000 0.252 396 V C 2.270 178.440 176.094 0.126 0.000 1.063 396 V CA 2.043 64.424 62.300 0.135 0.000 1.032 396 V CB -0.537 31.313 31.823 0.046 0.000 0.645 396 V HN 0.306 nan 8.190 nan 0.000 0.446 397 E N -0.365 119.892 120.200 0.096 0.000 2.047 397 E HA -0.176 4.175 4.350 0.000 0.000 0.191 397 E C 2.250 178.910 176.600 0.099 0.000 0.987 397 E CA 1.057 57.508 56.400 0.085 0.000 0.799 397 E CB -0.408 29.328 29.700 0.059 0.000 0.752 397 E HN 0.652 nan 8.360 nan 0.000 0.449 398 E N 0.583 120.844 120.200 0.102 0.000 2.118 398 E HA -0.166 4.184 4.350 0.000 0.000 0.195 398 E C 2.099 178.752 176.600 0.087 0.000 0.992 398 E CA 0.618 57.067 56.400 0.083 0.000 0.804 398 E CB -0.215 29.526 29.700 0.069 0.000 0.741 398 E HN 0.164 nan 8.360 nan 0.000 0.458 399 I N 0.806 121.446 120.570 0.118 0.000 3.251 399 I HA -0.003 4.167 4.170 0.000 0.000 0.277 399 I C 1.996 178.239 176.117 0.209 0.000 1.268 399 I CA 0.588 61.970 61.300 0.137 0.000 1.449 399 I CB -0.169 37.922 38.000 0.152 0.000 1.083 399 I HN -0.007 nan 8.210 nan 0.000 0.464 400 G N -0.037 108.894 108.800 0.219 0.000 2.421 400 G HA2 -0.313 3.648 3.960 0.000 0.000 0.216 400 G HA3 -0.313 3.648 3.960 0.000 0.000 0.216 400 G C 1.536 176.618 174.900 0.303 0.000 1.171 400 G CA 0.890 46.170 45.100 0.300 0.000 0.775 400 G HN 0.515 nan 8.290 nan 0.000 0.543 401 E N 1.013 121.330 120.200 0.194 0.000 2.038 401 E HA -0.123 4.227 4.350 0.000 0.000 0.195 401 E C 0.064 176.757 176.600 0.155 0.000 1.000 401 E CA 1.285 57.780 56.400 0.158 0.000 0.803 401 E CB -0.435 29.326 29.700 0.102 0.000 0.750 401 E HN 0.321 nan 8.360 nan 0.000 0.448 402 P HA -0.161 nan 4.420 nan 0.000 0.215 402 P C 1.407 178.785 177.300 0.131 0.000 1.157 402 P CA 1.278 64.454 63.100 0.127 0.000 0.868 402 P CB -0.076 31.679 31.700 0.092 0.000 0.788 403 L N -1.673 119.629 121.223 0.132 0.000 2.083 403 L HA -0.158 4.183 4.340 0.000 0.000 0.209 403 L C 2.374 179.139 176.870 -0.175 0.000 1.083 403 L CA 0.914 55.768 54.840 0.023 0.000 0.752 403 L CB -1.002 41.145 42.059 0.147 0.000 0.899 403 L HN 0.012 nan 8.230 nan 0.000 0.433 404 L N -0.356 120.830 121.223 -0.062 0.000 2.046 404 L HA -0.260 4.081 4.340 0.000 0.000 0.208 404 L C 2.558 179.385 176.870 -0.072 0.000 1.077 404 L CA 1.951 56.712 54.840 -0.131 0.000 0.747 404 L CB -0.733 41.405 42.059 0.132 0.000 0.896 404 L HN 0.245 nan 8.230 nan 0.000 0.432 405 H N -0.905 118.142 119.070 -0.039 0.000 2.387 405 H HA -0.112 4.444 4.556 0.000 0.000 0.299 405 H C 2.044 177.356 175.328 -0.027 0.000 1.090 405 H CA 2.163 58.203 56.048 -0.014 0.000 1.332 405 H CB -0.128 29.650 29.762 0.026 0.000 1.386 405 H HN 0.402 nan 8.280 nan 0.000 0.516 406 L N -0.420 120.747 121.223 -0.094 0.000 2.093 406 L HA -0.142 4.198 4.340 0.000 0.000 0.208 406 L C 2.406 179.165 176.870 -0.185 0.000 1.085 406 L CA 0.871 55.635 54.840 -0.126 0.000 0.755 406 L CB -0.364 41.674 42.059 -0.035 0.000 0.904 406 L HN 0.308 nan 8.230 nan 0.000 0.435 407 L N -0.459 120.620 121.223 -0.240 0.000 2.056 407 L HA -0.204 4.136 4.340 0.000 0.000 0.207 407 L C 2.815 179.539 176.870 -0.243 0.000 1.078 407 L CA 1.198 55.874 54.840 -0.274 0.000 0.749 407 L CB -0.493 41.296 42.059 -0.449 0.000 0.901 407 L HN 0.238 nan 8.230 nan 0.000 0.433 408 R N 0.336 120.690 120.500 -0.243 0.000 2.081 408 R HA -0.174 4.166 4.340 0.000 0.000 0.235 408 R C 2.135 178.295 176.300 -0.234 0.000 1.131 408 R CA 1.640 57.610 56.100 -0.217 0.000 0.960 408 R CB -0.114 30.083 30.300 -0.171 0.000 0.856 408 R HN 0.314 nan 8.270 nan 0.000 0.436 409 N N 0.432 118.971 118.700 -0.269 0.000 2.166 409 N HA -0.134 4.606 4.740 0.000 0.000 0.186 409 N C 1.500 176.961 175.510 -0.081 0.000 1.019 409 N CA 1.587 54.553 53.050 -0.141 0.000 0.856 409 N CB -0.360 38.050 38.487 -0.127 0.000 0.993 409 N HN 0.376 nan 8.380 nan 0.000 0.426 410 A N 0.719 123.478 122.820 -0.102 0.000 1.898 410 A HA -0.034 4.287 4.320 0.000 0.000 0.216 410 A C 2.288 179.826 177.584 -0.078 0.000 1.181 410 A CA 0.898 52.895 52.037 -0.066 0.000 0.620 410 A CB -0.543 18.419 19.000 -0.063 0.000 0.819 410 A HN 0.236 nan 8.150 nan 0.000 0.442 411 I N -0.693 119.805 120.570 -0.120 0.000 2.353 411 I HA -0.148 4.022 4.170 0.000 0.000 0.248 411 I C 2.228 178.264 176.117 -0.136 0.000 1.119 411 I CA 1.505 62.734 61.300 -0.119 0.000 1.417 411 I CB -0.217 37.698 38.000 -0.141 0.000 1.078 411 I HN 0.313 nan 8.210 nan 0.000 0.421 412 D N 0.198 120.473 120.400 -0.208 0.000 2.146 412 D HA -0.151 4.489 4.640 0.000 0.000 0.209 412 D C 2.175 178.286 176.300 -0.315 0.000 0.973 412 D CA 1.581 55.389 54.000 -0.320 0.000 0.860 412 D CB 0.012 40.500 40.800 -0.521 0.000 1.015 412 D HN 0.276 nan 8.370 nan 0.000 0.465 413 H N -1.039 118.002 119.070 -0.048 0.000 2.547 413 H HA 0.288 4.844 4.556 0.001 0.000 0.272 413 H C 1.734 177.044 175.328 -0.031 0.000 0.971 413 H CA 0.910 56.937 56.048 -0.034 0.000 1.245 413 H CB 0.250 29.993 29.762 -0.032 0.000 1.440 413 H HN 0.213 nan 8.280 nan 0.000 0.540 414 G N 1.952 110.784 108.800 0.053 0.000 2.655 414 G HA2 0.033 3.993 3.960 0.000 0.000 0.217 414 G HA3 0.033 3.993 3.960 0.000 0.000 0.217 414 G C 0.705 175.608 174.900 0.006 0.000 1.279 414 G CA -0.215 44.901 45.100 0.026 0.000 0.870 414 G HN 0.031 nan 8.290 nan 0.000 0.560 415 I N 2.527 123.090 120.570 -0.011 0.000 2.741 415 I HA 0.108 4.278 4.170 0.000 0.000 0.288 415 I C -0.030 176.079 176.117 -0.013 0.000 1.192 415 I CA -0.293 60.999 61.300 -0.012 0.000 1.426 415 I CB 0.033 38.021 38.000 -0.020 0.000 1.367 415 I HN 0.307 nan 8.210 nan 0.000 0.563 416 E N 7.942 128.139 120.200 -0.006 0.000 2.318 416 E HA 0.386 4.737 4.350 0.000 0.000 0.265 416 E C -2.287 174.308 176.600 -0.009 0.000 1.069 416 E CA -1.591 54.806 56.400 -0.005 0.000 0.893 416 E CB 0.019 29.719 29.700 -0.000 0.000 1.076 416 E HN 0.369 nan 8.360 nan 0.000 0.414 417 P HA -0.083 nan 4.420 nan 0.000 0.268 417 P C 0.338 177.634 177.300 -0.006 0.000 1.208 417 P CA -0.012 63.082 63.100 -0.010 0.000 0.777 417 P CB 0.624 32.319 31.700 -0.008 0.000 0.875 418 K N 3.036 123.432 120.400 -0.006 0.000 2.059 418 K HA -0.255 4.066 4.320 0.000 0.000 0.212 418 K C 1.702 178.300 176.600 -0.003 0.000 1.050 418 K CA 1.830 58.114 56.287 -0.004 0.000 0.927 418 K CB -0.145 32.353 32.500 -0.004 0.000 0.714 418 K HN 0.524 nan 8.250 nan 0.000 0.447 419 E N 0.601 120.799 120.200 -0.003 0.000 2.118 419 E HA -0.279 4.071 4.350 0.000 0.000 0.195 419 E C 1.842 178.441 176.600 -0.001 0.000 0.992 419 E CA 1.667 58.066 56.400 -0.002 0.000 0.804 419 E CB -0.312 29.386 29.700 -0.002 0.000 0.741 419 E HN 0.593 nan 8.360 nan 0.000 0.458 420 E N 1.125 121.324 120.200 -0.002 0.000 2.107 420 E HA -0.112 4.239 4.350 0.000 0.000 0.191 420 E C 2.333 178.933 176.600 -0.000 0.000 0.982 420 E CA 0.554 56.953 56.400 -0.001 0.000 0.809 420 E CB 0.080 29.780 29.700 -0.000 0.000 0.756 420 E HN 0.181 nan 8.360 nan 0.000 0.459 421 R N 0.171 120.670 120.500 -0.001 0.000 2.081 421 R HA -0.081 4.259 4.340 0.000 0.000 0.235 421 R C 2.452 178.752 176.300 0.000 0.000 1.131 421 R CA 1.487 57.587 56.100 0.000 0.000 0.960 421 R CB -0.269 30.031 30.300 -0.000 0.000 0.856 421 R HN 0.309 nan 8.270 nan 0.000 0.436 422 I N 0.499 121.069 120.570 -0.000 0.000 2.315 422 I HA -0.215 3.956 4.170 0.000 0.000 0.248 422 I C 2.493 178.610 176.117 0.000 0.000 1.117 422 I CA 1.035 62.335 61.300 0.000 0.000 1.404 422 I CB -0.353 37.647 38.000 -0.000 0.000 1.071 422 I HN 0.177 nan 8.210 nan 0.000 0.419 423 A N 0.667 123.488 122.820 0.000 0.000 2.070 423 A HA -0.168 4.152 4.320 0.000 0.000 0.220 423 A C 2.113 179.697 177.584 0.000 0.000 1.159 423 A CA 1.381 53.418 52.037 0.000 0.000 0.656 423 A CB -0.337 18.663 19.000 0.000 0.000 0.800 423 A HN 0.370 nan 8.150 nan 0.000 0.453 424 K N -1.371 119.030 120.400 0.001 0.000 2.404 424 K HA 0.255 4.575 4.320 0.000 0.000 0.194 424 K C 0.897 177.497 176.600 0.001 0.000 1.023 424 K CA 0.398 56.686 56.287 0.001 0.000 1.094 424 K CB 0.098 32.598 32.500 0.001 0.000 0.841 424 K HN 0.577 nan 8.250 nan 0.000 0.523 425 G N 2.528 111.328 108.800 0.001 0.000 2.198 425 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 425 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 425 G C -0.310 174.591 174.900 0.001 0.000 1.025 425 G CA 0.400 45.501 45.100 0.001 0.000 0.769 425 G HN 0.269 nan 8.290 nan 0.000 0.507 426 K N -0.006 120.394 120.400 0.001 0.000 2.139 426 K HA 0.527 4.847 4.320 0.000 0.000 0.243 426 K C -2.405 174.196 176.600 0.002 0.000 0.983 426 K CA -2.202 54.086 56.287 0.002 0.000 0.890 426 K CB 1.054 33.555 32.500 0.002 0.000 1.090 426 K HN -0.065 nan 8.250 nan 0.000 0.445 427 P HA -0.022 nan 4.420 nan 0.000 0.266 427 P C -2.147 175.154 177.300 0.003 0.000 1.195 427 P CA -0.853 62.248 63.100 0.003 0.000 0.768 427 P CB 0.186 31.888 31.700 0.003 0.000 0.838 428 P HA -0.117 nan 4.420 nan 0.000 0.216 428 P C 0.212 177.514 177.300 0.002 0.000 1.153 428 P CA 1.422 64.523 63.100 0.002 0.000 0.858 428 P CB 0.039 31.740 31.700 0.002 0.000 0.789 429 I N -0.623 119.949 120.570 0.004 0.000 2.353 429 I HA 0.297 4.467 4.170 0.000 0.000 0.293 429 I C 1.155 177.277 176.117 0.008 0.000 0.992 429 I CA -0.974 60.330 61.300 0.006 0.000 1.268 429 I CB 1.306 39.311 38.000 0.009 0.000 1.387 429 I HN -0.118 nan 8.210 nan 0.000 0.478 430 G N 3.703 112.508 108.800 0.008 0.000 2.539 430 G HA2 0.420 4.381 3.960 0.000 0.000 0.258 430 G HA3 0.420 4.381 3.960 0.000 0.000 0.258 430 G C -0.466 174.446 174.900 0.020 0.000 1.202 430 G CA -0.116 44.990 45.100 0.010 0.000 0.851 430 G HN 0.537 nan 8.290 nan 0.000 0.556 431 T N 0.862 115.428 114.554 0.021 0.000 2.792 431 T HA 0.442 4.792 4.350 0.000 0.000 0.280 431 T C -0.968 173.757 174.700 0.041 0.000 0.990 431 T CA -0.262 61.856 62.100 0.029 0.000 0.960 431 T CB 1.455 70.331 68.868 0.014 0.000 0.939 431 T HN 0.368 nan 8.240 nan 0.000 0.439 432 L N 5.290 126.563 121.223 0.083 0.000 2.372 432 L HA 0.678 5.019 4.340 0.000 0.000 0.274 432 L C -1.445 175.483 176.870 0.096 0.000 0.988 432 L CA -0.587 54.326 54.840 0.123 0.000 0.833 432 L CB 0.842 43.021 42.059 0.201 0.000 1.236 432 L HN 0.630 nan 8.230 nan 0.000 0.410 433 I N 5.680 126.256 120.570 0.011 0.000 2.406 433 I HA 0.415 4.585 4.170 0.000 0.000 0.290 433 I C -1.108 174.951 176.117 -0.096 0.000 0.999 433 I CA -0.847 60.396 61.300 -0.095 0.000 1.124 433 I CB 1.930 39.891 38.000 -0.065 0.000 1.289 433 I HN 0.457 nan 8.210 nan 0.000 0.441 434 L N 7.267 128.354 121.223 -0.227 0.000 2.319 434 L HA 0.641 4.982 4.340 0.000 0.000 0.281 434 L C -0.211 176.557 176.870 -0.169 0.000 1.005 434 L CA 0.188 54.890 54.840 -0.231 0.000 0.828 434 L CB 1.409 43.242 42.059 -0.378 0.000 1.227 434 L HN 0.715 nan 8.230 nan 0.000 0.415 435 S N 3.661 119.365 115.700 0.006 0.000 2.599 435 S HA 1.029 5.499 4.470 0.000 0.000 0.287 435 S C -0.737 174.043 174.600 0.300 0.000 1.105 435 S CA -0.272 58.020 58.200 0.153 0.000 0.899 435 S CB 1.884 65.130 63.200 0.076 0.000 1.100 435 S HN 1.148 nan 8.310 nan 0.000 0.482 436 A N 1.343 124.341 122.820 0.297 0.000 2.539 436 A HA 1.003 5.323 4.320 0.000 0.000 0.296 436 A C -0.488 177.164 177.584 0.113 0.000 1.073 436 A CA -1.076 51.097 52.037 0.226 0.000 0.700 436 A CB 1.524 20.622 19.000 0.164 0.000 1.296 436 A HN 1.382 nan 8.150 nan 0.000 0.405 437 R N 0.605 121.172 120.500 0.112 0.000 2.741 437 R HA 0.551 4.891 4.340 0.000 0.000 0.276 437 R C -1.844 174.583 176.300 0.211 0.000 1.028 437 R CA -0.941 55.206 56.100 0.078 0.000 0.865 437 R CB 0.528 30.870 30.300 0.070 0.000 1.268 437 R HN 0.618 nan 8.270 nan 0.000 0.475 438 H N 0.410 119.500 119.070 0.033 0.000 2.458 438 H HA 0.446 5.003 4.556 0.000 0.000 0.330 438 H C -0.705 174.641 175.328 0.029 0.000 1.111 438 H CA -0.555 55.512 56.048 0.031 0.000 1.245 438 H CB 1.676 31.452 29.762 0.023 0.000 1.456 438 H HN 0.432 nan 8.280 nan 0.000 0.488 439 E N 2.421 122.693 120.200 0.121 0.000 2.914 439 E HA 0.311 4.661 4.350 0.000 0.000 0.246 439 E C 0.834 177.452 176.600 0.031 0.000 1.146 439 E CA 0.029 56.470 56.400 0.068 0.000 0.803 439 E CB 1.338 31.072 29.700 0.057 0.000 1.409 439 E HN 1.004 nan 8.360 nan 0.000 0.392 440 G N 3.907 112.724 108.800 0.028 0.000 2.543 440 G HA2 -0.342 3.619 3.960 0.000 0.000 0.286 440 G HA3 -0.342 3.619 3.960 0.000 0.000 0.286 440 G C 0.524 175.406 174.900 -0.030 0.000 1.153 440 G CA 0.033 45.136 45.100 0.004 0.000 0.968 440 G HN 0.492 nan 8.290 nan 0.000 0.544 441 N N 2.884 121.565 118.700 -0.030 0.000 2.455 441 N HA 0.171 4.911 4.740 0.000 0.000 0.258 441 N C -0.128 175.350 175.510 -0.052 0.000 1.158 441 N CA 0.711 53.732 53.050 -0.048 0.000 0.893 441 N CB -0.636 37.836 38.487 -0.026 0.000 1.173 441 N HN 0.764 nan 8.380 nan 0.000 0.503 442 N N -2.327 116.332 118.700 -0.068 0.000 2.598 442 N HA 0.126 4.866 4.740 0.000 0.000 0.263 442 N C -1.301 174.189 175.510 -0.035 0.000 1.254 442 N CA -0.591 52.434 53.050 -0.040 0.000 0.863 442 N CB 0.910 39.396 38.487 -0.001 0.000 1.586 442 N HN -0.356 nan 8.380 nan 0.000 0.491 443 V N 0.743 120.671 119.914 0.023 0.000 2.432 443 V HA 0.433 4.553 4.120 0.000 0.000 0.275 443 V C -0.150 176.016 176.094 0.121 0.000 1.043 443 V CA -0.716 61.659 62.300 0.124 0.000 0.925 443 V CB 1.193 33.123 31.823 0.180 0.000 0.985 443 V HN 0.532 nan 8.190 nan 0.000 0.466 444 V N 7.053 127.052 119.914 0.141 0.000 2.370 444 V HA 0.503 4.623 4.120 0.000 0.000 0.283 444 V C -0.127 176.053 176.094 0.143 0.000 1.023 444 V CA -0.326 62.043 62.300 0.115 0.000 0.857 444 V CB 1.448 33.327 31.823 0.094 0.000 0.985 444 V HN 0.663 nan 8.190 nan 0.000 0.443 445 I N 4.558 125.214 120.570 0.144 0.000 2.433 445 I HA 0.531 4.702 4.170 0.000 0.000 0.292 445 I C -0.139 176.057 176.117 0.131 0.000 1.001 445 I CA -0.384 61.030 61.300 0.191 0.000 1.119 445 I CB 1.951 40.094 38.000 0.239 0.000 1.289 445 I HN 0.591 nan 8.210 nan 0.000 0.438 446 E N 5.019 125.289 120.200 0.116 0.000 2.266 446 E HA 0.593 4.943 4.350 0.000 0.000 0.268 446 E C -1.417 175.203 176.600 0.034 0.000 0.879 446 E CA -0.813 55.627 56.400 0.068 0.000 0.762 446 E CB 3.271 33.004 29.700 0.055 0.000 1.199 446 E HN 0.210 nan 8.360 nan 0.000 0.422 447 V N 2.569 122.495 119.914 0.021 0.000 2.376 447 V HA 0.292 4.413 4.120 0.000 0.000 0.287 447 V C -0.512 175.585 176.094 0.006 0.000 1.015 447 V CA -0.542 61.756 62.300 -0.004 0.000 0.834 447 V CB 1.385 33.197 31.823 -0.019 0.000 1.001 447 V HN 0.655 nan 8.190 nan 0.000 0.428 448 E N 3.698 123.900 120.200 0.004 0.000 2.234 448 E HA 0.591 4.941 4.350 0.000 0.000 0.266 448 E C -1.521 175.085 176.600 0.009 0.000 0.877 448 E CA -0.614 55.791 56.400 0.007 0.000 0.758 448 E CB 2.071 31.775 29.700 0.007 0.000 1.170 448 E HN 0.917 nan 8.360 nan 0.000 0.415 449 D N 1.809 122.214 120.400 0.008 0.000 2.490 449 D HA 0.207 4.847 4.640 0.000 0.000 0.232 449 D C -0.563 175.741 176.300 0.007 0.000 1.053 449 D CA -0.722 53.284 54.000 0.009 0.000 0.914 449 D CB 1.386 42.188 40.800 0.003 0.000 1.431 449 D HN 0.303 nan 8.370 nan 0.000 0.483 450 D N 0.516 120.921 120.400 0.007 0.000 2.895 450 D HA 0.248 4.888 4.640 0.000 0.000 0.258 450 D C 0.644 176.947 176.300 0.005 0.000 1.311 450 D CA -0.646 53.357 54.000 0.006 0.000 0.843 450 D CB -0.012 40.792 40.800 0.005 0.000 1.055 450 D HN 0.455 nan 8.370 nan 0.000 0.486 451 G N 0.911 109.714 108.800 0.005 0.000 2.504 451 G HA2 0.145 4.105 3.960 0.000 0.000 0.257 451 G HA3 0.145 4.105 3.960 0.000 0.000 0.257 451 G C 1.038 175.942 174.900 0.007 0.000 1.451 451 G CA -0.655 44.448 45.100 0.005 0.000 1.059 451 G HN 0.283 nan 8.290 nan 0.000 0.550 452 R N -0.954 119.552 120.500 0.010 0.000 2.237 452 R HA 0.302 4.642 4.340 0.000 0.000 0.219 452 R C 1.058 177.362 176.300 0.008 0.000 1.080 452 R CA 0.643 56.749 56.100 0.010 0.000 0.995 452 R CB -0.663 29.645 30.300 0.013 0.000 0.875 452 R HN 1.373 nan 8.270 nan 0.000 0.462 453 G N 1.126 109.931 108.800 0.008 0.000 2.733 453 G HA2 -0.202 3.759 3.960 0.000 0.000 0.686 453 G HA3 -0.202 3.759 3.960 0.000 0.000 0.686 453 G C -0.484 174.416 174.900 -0.001 0.000 1.373 453 G CA -0.459 44.642 45.100 0.002 0.000 0.838 453 G HN 0.211 nan 8.290 nan 0.000 0.588 454 I N 1.129 121.693 120.570 -0.011 0.000 2.618 454 I HA 0.068 4.239 4.170 0.000 0.000 0.284 454 I C 0.599 176.704 176.117 -0.020 0.000 1.146 454 I CA -0.038 61.248 61.300 -0.023 0.000 1.425 454 I CB 0.797 38.774 38.000 -0.039 0.000 1.383 454 I HN 0.506 nan 8.210 nan 0.000 0.562 455 D N 6.859 127.246 120.400 -0.021 0.000 2.359 455 D HA 0.039 4.679 4.640 0.000 0.000 0.250 455 D C 0.865 177.157 176.300 -0.014 0.000 1.264 455 D CA 0.099 54.090 54.000 -0.015 0.000 0.911 455 D CB 0.780 41.572 40.800 -0.014 0.000 1.056 455 D HN 0.399 nan 8.370 nan 0.000 0.499 456 K N 2.355 122.748 120.400 -0.011 0.000 2.211 456 K HA -0.153 4.167 4.320 0.000 0.000 0.203 456 K C 1.464 178.062 176.600 -0.003 0.000 1.050 456 K CA 0.715 56.998 56.287 -0.007 0.000 0.945 456 K CB 0.308 32.805 32.500 -0.005 0.000 0.732 456 K HN 0.243 nan 8.250 nan 0.000 0.451 457 E N 1.746 121.942 120.200 -0.006 0.000 2.107 457 E HA -0.167 4.183 4.350 0.000 0.000 0.191 457 E C 1.768 178.360 176.600 -0.012 0.000 0.982 457 E CA 1.394 57.789 56.400 -0.009 0.000 0.809 457 E CB 0.064 29.759 29.700 -0.009 0.000 0.756 457 E HN 0.144 nan 8.360 nan 0.000 0.459 458 K N 0.188 120.582 120.400 -0.010 0.000 2.057 458 K HA -0.130 4.191 4.320 0.000 0.000 0.207 458 K C 2.139 178.743 176.600 0.006 0.000 1.049 458 K CA 1.632 57.913 56.287 -0.010 0.000 0.931 458 K CB -0.263 32.229 32.500 -0.014 0.000 0.714 458 K HN 0.196 nan 8.250 nan 0.000 0.440 459 I N 1.025 121.609 120.570 0.024 0.000 2.179 459 I HA -0.297 3.873 4.170 0.000 0.000 0.242 459 I C 2.362 178.489 176.117 0.017 0.000 1.088 459 I CA 1.209 62.556 61.300 0.078 0.000 1.357 459 I CB -0.262 37.758 38.000 0.035 0.000 1.051 459 I HN 0.215 nan 8.210 nan 0.000 0.409 460 I N 0.530 121.077 120.570 -0.038 0.000 2.163 460 I HA -0.315 3.856 4.170 0.000 0.000 0.243 460 I C 2.777 178.836 176.117 -0.096 0.000 1.085 460 I CA 1.505 62.747 61.300 -0.097 0.000 1.347 460 I CB -0.394 37.579 38.000 -0.045 0.000 1.044 460 I HN 0.188 nan 8.210 nan 0.000 0.408 461 R N 0.736 121.202 120.500 -0.057 0.000 2.091 461 R HA -0.175 4.165 4.340 0.000 0.000 0.238 461 R C 2.298 178.549 176.300 -0.082 0.000 1.136 461 R CA 1.349 57.413 56.100 -0.060 0.000 0.959 461 R CB -0.250 30.023 30.300 -0.044 0.000 0.856 461 R HN 0.376 nan 8.270 nan 0.000 0.437 462 K N 0.187 120.541 120.400 -0.077 0.000 2.097 462 K HA -0.037 4.283 4.320 0.000 0.000 0.205 462 K C 2.175 178.659 176.600 -0.193 0.000 1.050 462 K CA 1.191 57.384 56.287 -0.156 0.000 0.938 462 K CB -0.090 32.295 32.500 -0.192 0.000 0.718 462 K HN 0.138 nan 8.250 nan 0.000 0.442 463 A N 1.525 124.291 122.820 -0.089 0.000 1.933 463 A HA -0.135 4.185 4.320 0.000 0.000 0.218 463 A C 2.093 179.575 177.584 -0.169 0.000 1.175 463 A CA 1.226 53.163 52.037 -0.166 0.000 0.628 463 A CB -0.531 18.000 19.000 -0.782 0.000 0.814 463 A HN 0.160 nan 8.150 nan 0.000 0.444 464 I N 0.026 120.507 120.570 -0.148 0.000 2.252 464 I HA -0.268 3.902 4.170 0.000 0.000 0.245 464 I C 2.618 178.689 176.117 -0.077 0.000 1.102 464 I CA 1.777 63.021 61.300 -0.094 0.000 1.385 464 I CB -0.414 37.542 38.000 -0.073 0.000 1.064 464 I HN 0.667 nan 8.210 nan 0.000 0.414 465 E N 1.841 121.985 120.200 -0.094 0.000 2.204 465 E HA -0.226 4.125 4.350 0.000 0.000 0.194 465 E C 1.789 178.334 176.600 -0.092 0.000 0.989 465 E CA 1.117 57.464 56.400 -0.087 0.000 0.824 465 E CB -0.168 29.473 29.700 -0.098 0.000 0.756 465 E HN 0.407 nan 8.360 nan 0.000 0.477 466 K N -0.014 120.315 120.400 -0.119 0.000 2.525 466 K HA 0.076 4.396 4.320 0.000 0.000 0.192 466 K C 0.887 177.464 176.600 -0.038 0.000 1.029 466 K CA 0.438 56.663 56.287 -0.105 0.000 1.029 466 K CB 0.200 32.599 32.500 -0.168 0.000 0.814 466 K HN 0.382 nan 8.250 nan 0.000 0.503 467 G N 1.484 110.266 108.800 -0.030 0.000 2.160 467 G HA2 -0.264 3.696 3.960 0.000 0.000 0.251 467 G HA3 -0.264 3.696 3.960 0.000 0.000 0.251 467 G C 0.575 175.495 174.900 0.033 0.000 1.008 467 G CA 0.123 45.222 45.100 -0.001 0.000 0.724 467 G HN 0.277 nan 8.290 nan 0.000 0.514 468 L N -0.608 120.644 121.223 0.048 0.000 2.375 468 L HA 0.408 4.748 4.340 0.000 0.000 0.215 468 L C 1.557 178.509 176.870 0.137 0.000 1.108 468 L CA 1.233 56.152 54.840 0.132 0.000 0.830 468 L CB -0.251 41.947 42.059 0.232 0.000 0.959 468 L HN 0.651 nan 8.230 nan 0.000 0.457 469 I N -4.483 116.121 120.570 0.055 0.000 3.099 469 I HA 0.390 4.560 4.170 0.000 0.000 0.308 469 I C -1.794 174.331 176.117 0.015 0.000 1.405 469 I CA -1.120 60.218 61.300 0.063 0.000 0.953 469 I CB 1.982 40.041 38.000 0.099 0.000 1.324 469 I HN -0.199 nan 8.210 nan 0.000 0.495 470 D N 1.562 121.975 120.400 0.022 0.000 2.494 470 D HA 0.200 4.840 4.640 0.000 0.000 0.259 470 D C 0.612 176.913 176.300 0.003 0.000 1.109 470 D CA -0.308 53.696 54.000 0.006 0.000 1.040 470 D CB 1.235 42.042 40.800 0.011 0.000 1.175 470 D HN 0.754 nan 8.370 nan 0.000 0.584 471 E N 0.452 120.651 120.200 -0.003 0.000 2.058 471 E HA -0.175 4.176 4.350 0.000 0.000 0.194 471 E C 1.667 178.271 176.600 0.006 0.000 0.997 471 E CA 1.214 57.612 56.400 -0.003 0.000 0.801 471 E CB -0.222 29.475 29.700 -0.005 0.000 0.746 471 E HN 0.459 nan 8.360 nan 0.000 0.450 472 S N 0.757 116.463 115.700 0.010 0.000 2.353 472 S HA -0.180 4.290 4.470 0.000 0.000 0.222 472 S C 1.948 176.561 174.600 0.021 0.000 1.035 472 S CA 1.790 59.998 58.200 0.013 0.000 1.025 472 S CB -0.256 62.952 63.200 0.013 0.000 0.902 472 S HN 0.127 nan 8.310 nan 0.000 0.440 473 K N 1.797 122.214 120.400 0.029 0.000 2.155 473 K HA 0.201 4.521 4.320 0.000 0.000 0.203 473 K C 1.960 178.593 176.600 0.054 0.000 1.052 473 K CA 1.074 57.387 56.287 0.044 0.000 0.948 473 K CB -0.663 31.871 32.500 0.058 0.000 0.728 473 K HN 0.253 nan 8.250 nan 0.000 0.448 474 A N 0.509 123.357 122.820 0.047 0.000 1.972 474 A HA -0.062 4.258 4.320 0.000 0.000 0.219 474 A C 2.303 179.909 177.584 0.037 0.000 1.169 474 A CA 1.836 53.901 52.037 0.047 0.000 0.635 474 A CB -0.917 18.087 19.000 0.007 0.000 0.810 474 A HN 0.366 nan 8.150 nan 0.000 0.446 475 A N -0.362 122.473 122.820 0.024 0.000 2.024 475 A HA -0.089 4.232 4.320 0.000 0.000 0.220 475 A C 2.175 179.772 177.584 0.021 0.000 1.164 475 A CA 2.285 54.333 52.037 0.018 0.000 0.643 475 A CB -0.968 18.039 19.000 0.012 0.000 0.806 475 A HN 0.823 nan 8.150 nan 0.000 0.451 476 T N -2.815 111.755 114.554 0.027 0.000 3.054 476 T HA 0.473 4.823 4.350 0.000 0.000 0.255 476 T C 0.393 175.110 174.700 0.028 0.000 1.035 476 T CA -0.414 61.700 62.100 0.023 0.000 0.941 476 T CB -0.451 68.429 68.868 0.020 0.000 1.026 476 T HN 0.199 nan 8.240 nan 0.000 0.533 477 L N 3.564 124.814 121.223 0.044 0.000 2.485 477 L HA 0.251 4.591 4.340 0.000 0.000 0.275 477 L C 1.087 177.975 176.870 0.030 0.000 1.207 477 L CA -0.516 54.354 54.840 0.051 0.000 0.855 477 L CB 0.363 42.484 42.059 0.103 0.000 1.114 477 L HN 0.397 nan 8.230 nan 0.000 0.485 478 S N 0.500 116.208 115.700 0.014 0.000 2.603 478 S HA 0.087 4.557 4.470 0.000 0.000 0.268 478 S C 0.596 175.197 174.600 0.003 0.000 1.317 478 S CA -0.815 57.388 58.200 0.004 0.000 1.012 478 S CB 1.305 64.502 63.200 -0.006 0.000 0.926 478 S HN 0.592 nan 8.310 nan 0.000 0.539 479 D N 0.706 121.105 120.400 -0.002 0.000 2.133 479 D HA -0.110 4.530 4.640 0.000 0.000 0.195 479 D C 2.050 178.337 176.300 -0.022 0.000 0.997 479 D CA 1.406 55.402 54.000 -0.007 0.000 0.840 479 D CB -0.176 40.619 40.800 -0.009 0.000 0.947 479 D HN 0.521 nan 8.370 nan 0.000 0.452 480 Q N 0.344 120.128 119.800 -0.027 0.000 2.119 480 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 480 Q C 2.024 177.978 176.000 -0.075 0.000 0.972 480 Q CA 0.874 56.650 55.803 -0.045 0.000 0.847 480 Q CB -0.140 28.580 28.738 -0.029 0.000 0.903 480 Q HN 0.546 nan 8.270 nan 0.000 0.433 481 E N 0.053 120.213 120.200 -0.067 0.000 2.150 481 E HA -0.107 4.243 4.350 0.000 0.000 0.193 481 E C 2.072 178.599 176.600 -0.121 0.000 0.985 481 E CA 0.541 56.868 56.400 -0.121 0.000 0.814 481 E CB -0.027 29.625 29.700 -0.080 0.000 0.752 481 E HN 0.328 nan 8.360 nan 0.000 0.466 482 I N 0.950 121.526 120.570 0.010 0.000 2.163 482 I HA -0.280 3.890 4.170 0.000 0.000 0.240 482 I C 2.322 178.454 176.117 0.025 0.000 1.081 482 I CA 1.012 62.395 61.300 0.138 0.000 1.353 482 I CB -0.224 37.822 38.000 0.077 0.000 1.054 482 I HN 0.100 nan 8.210 nan 0.000 0.407 483 L N 0.643 121.812 121.223 -0.089 0.000 2.079 483 L HA -0.229 4.112 4.340 0.000 0.000 0.210 483 L C 2.037 178.672 176.870 -0.392 0.000 1.081 483 L CA 1.148 55.869 54.840 -0.199 0.000 0.752 483 L CB -0.824 41.132 42.059 -0.173 0.000 0.896 483 L HN 0.344 nan 8.230 nan 0.000 0.433 484 N N -0.175 118.303 118.700 -0.369 0.000 2.453 484 N HA -0.136 4.604 4.740 0.000 0.000 0.183 484 N C 1.624 176.835 175.510 -0.500 0.000 1.041 484 N CA 1.019 53.784 53.050 -0.476 0.000 0.900 484 N CB -0.319 38.029 38.487 -0.231 0.000 0.961 484 N HN 0.282 nan 8.380 nan 0.000 0.443 485 F N 0.919 120.589 119.950 -0.467 0.000 2.269 485 F HA -0.031 4.497 4.527 0.001 0.000 0.301 485 F C 1.871 177.096 175.800 -0.959 0.000 1.082 485 F CA 0.515 58.117 58.000 -0.665 0.000 1.360 485 F CB -0.128 38.388 39.000 -0.807 0.000 1.041 485 F HN 0.018 nan 8.300 nan 0.000 0.512 486 L N -1.355 119.490 121.223 -0.631 0.000 2.450 486 L HA -0.189 4.151 4.340 0.000 0.000 0.224 486 L C 1.638 178.423 176.870 -0.142 0.000 1.149 486 L CA 0.972 55.551 54.840 -0.435 0.000 0.816 486 L CB -0.677 41.163 42.059 -0.365 0.000 0.932 486 L HN 0.196 nan 8.230 nan 0.000 0.449 487 F N -1.105 118.773 119.950 -0.120 0.000 2.776 487 F HA 0.069 4.595 4.527 -0.000 0.000 0.300 487 F C 1.074 176.859 175.800 -0.025 0.000 1.116 487 F CA -0.693 57.272 58.000 -0.057 0.000 1.375 487 F CB 0.425 39.379 39.000 -0.077 0.000 1.109 487 F HN -0.233 nan 8.300 nan 0.000 0.585 488 V N 4.162 124.161 119.914 0.142 0.000 2.479 488 V HA 0.034 4.154 4.120 0.000 0.000 0.281 488 V C -1.782 174.436 176.094 0.207 0.000 1.031 488 V CA -1.703 60.695 62.300 0.165 0.000 1.038 488 V CB 0.102 32.053 31.823 0.214 0.000 0.981 488 V HN -0.094 nan 8.190 nan 0.000 0.478 489 P HA 0.073 nan 4.420 nan 0.000 0.262 489 P C 0.923 178.307 177.300 0.139 0.000 1.182 489 P CA 1.270 64.444 63.100 0.123 0.000 0.761 489 P CB 0.681 32.428 31.700 0.078 0.000 0.795 490 G N 2.783 111.657 108.800 0.123 0.000 2.205 490 G HA2 -0.374 3.587 3.960 0.000 0.000 0.261 490 G HA3 -0.374 3.587 3.960 0.000 0.000 0.261 490 G C 0.618 175.584 174.900 0.109 0.000 0.980 490 G CA 0.219 45.375 45.100 0.093 0.000 0.632 490 G HN 0.470 nan 8.290 nan 0.000 0.533 491 F N 2.928 122.907 119.950 0.049 0.000 2.134 491 F HA 0.081 4.609 4.527 0.001 0.000 0.299 491 F C 2.269 178.083 175.800 0.023 0.000 1.097 491 F CA 2.026 60.053 58.000 0.044 0.000 1.264 491 F CB -0.325 38.720 39.000 0.075 0.000 1.001 491 F HN 0.445 nan 8.300 nan 0.000 0.479 506 G N 1.735 110.286 108.800 -0.415 0.000 2.850 506 G HA2 0.221 4.182 3.960 0.000 0.000 0.686 506 G HA3 0.221 4.182 3.960 0.000 0.000 0.686 506 G C 0.113 174.987 174.900 -0.044 0.000 1.164 506 G CA 0.645 45.690 45.100 -0.091 0.000 0.826 506 G HN 2.640 nan 8.290 nan 0.000 0.586 507 M N 1.621 121.316 119.600 0.159 0.000 2.374 507 M HA 0.005 4.485 4.480 0.000 0.000 0.264 507 M C 2.253 178.690 176.300 0.228 0.000 1.067 507 M CA 2.641 58.078 55.300 0.228 0.000 1.103 507 M CB -0.322 32.409 32.600 0.218 0.000 1.402 507 M HN 0.749 nan 8.290 nan 0.000 0.444 508 D N -0.965 119.542 120.400 0.179 0.000 2.144 508 D HA -0.128 4.512 4.640 0.000 0.000 0.200 508 D C 1.802 178.152 176.300 0.083 0.000 0.978 508 D CA 1.430 55.529 54.000 0.165 0.000 0.833 508 D CB -1.048 39.847 40.800 0.158 0.000 0.961 508 D HN 0.342 nan 8.370 nan 0.000 0.470 509 V N 0.701 120.637 119.914 0.036 0.000 2.379 509 V HA -0.166 3.954 4.120 0.000 0.000 0.245 509 V C 2.880 178.972 176.094 -0.003 0.000 1.044 509 V CA 0.911 63.209 62.300 -0.003 0.000 1.036 509 V CB -0.275 31.522 31.823 -0.044 0.000 0.664 509 V HN 0.092 nan 8.190 nan 0.000 0.453 510 V N 0.325 120.249 119.914 0.016 0.000 2.287 510 V HA -0.308 3.812 4.120 0.000 0.000 0.248 510 V C 2.580 178.673 176.094 -0.002 0.000 1.053 510 V CA 2.361 64.686 62.300 0.041 0.000 1.027 510 V CB -0.706 31.193 31.823 0.126 0.000 0.646 510 V HN 0.524 nan 8.190 nan 0.000 0.447 511 K N 0.375 120.764 120.400 -0.017 0.000 2.057 511 K HA -0.250 4.071 4.320 0.000 0.000 0.207 511 K C 1.976 178.496 176.600 -0.133 0.000 1.049 511 K CA 2.226 58.410 56.287 -0.173 0.000 0.931 511 K CB -0.428 31.890 32.500 -0.304 0.000 0.714 511 K HN 0.504 nan 8.250 nan 0.000 0.440 512 N N 0.224 118.885 118.700 -0.065 0.000 2.084 512 N HA -0.136 4.604 4.740 0.000 0.000 0.190 512 N C 1.767 177.244 175.510 -0.056 0.000 1.030 512 N CA 1.507 54.525 53.050 -0.053 0.000 0.849 512 N CB -0.013 38.461 38.487 -0.021 0.000 1.012 512 N HN -0.034 nan 8.380 nan 0.000 0.423 513 V N -0.323 119.564 119.914 -0.045 0.000 2.358 513 V HA -0.165 3.955 4.120 0.000 0.000 0.246 513 V C 2.244 178.293 176.094 -0.076 0.000 1.047 513 V CA 1.249 63.522 62.300 -0.044 0.000 1.035 513 V CB -0.469 31.343 31.823 -0.019 0.000 0.658 513 V HN 0.189 nan 8.190 nan 0.000 0.452 514 V N -0.122 119.739 119.914 -0.088 0.000 2.343 514 V HA -0.275 3.845 4.120 0.000 0.000 0.247 514 V C 2.431 178.440 176.094 -0.143 0.000 1.051 514 V CA 2.075 64.301 62.300 -0.123 0.000 1.036 514 V CB -0.626 31.125 31.823 -0.120 0.000 0.654 514 V HN 0.625 nan 8.190 nan 0.000 0.451 515 E N 0.533 120.657 120.200 -0.128 0.000 2.110 515 E HA -0.184 4.166 4.350 0.000 0.000 0.193 515 E C 2.315 178.859 176.600 -0.094 0.000 0.988 515 E CA 1.542 57.874 56.400 -0.114 0.000 0.804 515 E CB -0.232 29.405 29.700 -0.105 0.000 0.745 515 E HN 0.752 nan 8.360 nan 0.000 0.458 516 S N 0.561 116.211 115.700 -0.083 0.000 2.474 516 S HA -0.058 4.413 4.470 0.000 0.000 0.235 516 S C 1.710 176.261 174.600 -0.082 0.000 0.997 516 S CA 0.578 58.740 58.200 -0.063 0.000 0.949 516 S CB -0.175 62.999 63.200 -0.043 0.000 0.766 516 S HN 0.185 nan 8.310 nan 0.000 0.517 517 L N 0.808 121.939 121.223 -0.153 0.000 2.653 517 L HA 0.360 4.700 4.340 0.000 0.000 0.231 517 L C 0.337 177.070 176.870 -0.228 0.000 1.153 517 L CA -0.108 54.569 54.840 -0.273 0.000 0.933 517 L CB -0.972 40.763 42.059 -0.540 0.000 1.175 517 L HN 0.333 nan 8.230 nan 0.000 0.473 518 N N -0.309 118.316 118.700 -0.124 0.000 2.776 518 N HA -0.148 4.592 4.740 0.000 0.000 0.250 518 N C 0.511 175.962 175.510 -0.098 0.000 1.112 518 N CA 0.335 53.338 53.050 -0.078 0.000 0.733 518 N CB -0.559 37.916 38.487 -0.021 0.000 1.097 518 N HN 0.560 nan 8.380 nan 0.000 0.558 519 G N -0.963 107.752 108.800 -0.142 0.000 2.753 519 G HA2 0.712 4.672 3.960 0.000 0.000 0.285 519 G HA3 0.712 4.672 3.960 0.000 0.000 0.285 519 G C -0.797 174.035 174.900 -0.114 0.000 1.344 519 G CA 0.088 45.111 45.100 -0.128 0.000 1.050 519 G HN 0.134 nan 8.290 nan 0.000 0.532 520 S N -1.625 114.014 115.700 -0.101 0.000 2.595 520 S HA 0.726 5.196 4.470 0.000 0.000 0.281 520 S C -1.247 173.283 174.600 -0.117 0.000 1.117 520 S CA -0.720 57.411 58.200 -0.115 0.000 0.873 520 S CB 1.471 64.624 63.200 -0.079 0.000 1.108 520 S HN 0.756 nan 8.310 nan 0.000 0.477 521 I N 1.897 122.360 120.570 -0.177 0.000 2.686 521 I HA 0.677 4.847 4.170 0.000 0.000 0.295 521 I C -1.148 174.932 176.117 -0.062 0.000 1.114 521 I CA -0.125 61.090 61.300 -0.142 0.000 1.038 521 I CB 2.155 40.011 38.000 -0.240 0.000 1.238 521 I HN 0.680 nan 8.210 nan 0.000 0.420 522 S N 6.677 122.434 115.700 0.094 0.000 2.570 522 S HA 0.705 5.175 4.470 0.000 0.000 0.286 522 S C -0.898 173.831 174.600 0.216 0.000 1.099 522 S CA -0.568 57.743 58.200 0.185 0.000 0.913 522 S CB 2.078 65.333 63.200 0.092 0.000 1.085 522 S HN 0.444 nan 8.310 nan 0.000 0.480 523 I N 1.642 122.320 120.570 0.179 0.000 2.582 523 I HA 0.467 4.637 4.170 0.000 0.000 0.292 523 I C -0.647 175.485 176.117 0.024 0.000 1.066 523 I CA -0.430 60.917 61.300 0.078 0.000 1.053 523 I CB 2.214 40.201 38.000 -0.022 0.000 1.241 523 I HN 0.516 nan 8.210 nan 0.000 0.421 524 E N 3.567 123.777 120.200 0.016 0.000 2.256 524 E HA 0.630 4.980 4.350 0.000 0.000 0.268 524 E C -1.405 175.193 176.600 -0.002 0.000 0.877 524 E CA -0.589 55.814 56.400 0.005 0.000 0.757 524 E CB 2.591 32.300 29.700 0.014 0.000 1.183 524 E HN 0.449 nan 8.360 nan 0.000 0.418 525 S N 2.534 118.228 115.700 -0.010 0.000 2.548 525 S HA 0.322 4.792 4.470 0.000 0.000 0.278 525 S C -1.806 172.788 174.600 -0.009 0.000 1.150 525 S CA -0.723 57.471 58.200 -0.010 0.000 0.907 525 S CB 1.075 64.264 63.200 -0.018 0.000 1.108 525 S HN 0.381 nan 8.310 nan 0.000 0.459 526 E N 2.238 122.435 120.200 -0.005 0.000 2.314 526 E HA 0.270 4.621 4.350 0.000 0.000 0.272 526 E C -1.033 175.566 176.600 -0.002 0.000 0.884 526 E CA -0.890 55.508 56.400 -0.004 0.000 0.753 526 E CB 1.867 31.566 29.700 -0.002 0.000 1.213 526 E HN 0.677 nan 8.360 nan 0.000 0.432 527 K N 2.176 122.575 120.400 -0.002 0.000 2.466 527 K HA -0.118 4.202 4.320 0.000 0.000 0.278 527 K C -0.395 176.205 176.600 0.001 0.000 1.048 527 K CA 0.738 57.024 56.287 -0.001 0.000 1.088 527 K CB 0.077 32.576 32.500 -0.001 0.000 0.884 527 K HN 0.401 nan 8.250 nan 0.000 0.478 528 D N 1.293 121.694 120.400 0.002 0.000 2.705 528 D HA -0.251 4.389 4.640 0.000 0.000 0.187 528 D C 0.870 177.171 176.300 0.002 0.000 1.015 528 D CA 1.904 55.906 54.000 0.002 0.000 1.030 528 D CB -0.464 40.337 40.800 0.002 0.000 1.100 528 D HN 0.784 nan 8.370 nan 0.000 0.439 529 K N 1.354 121.755 120.400 0.002 0.000 2.067 529 K HA 0.198 4.518 4.320 0.000 0.000 0.203 529 K C 1.202 177.804 176.600 0.003 0.000 1.048 529 K CA 1.815 58.103 56.287 0.002 0.000 0.954 529 K CB 0.339 32.840 32.500 0.002 0.000 0.737 529 K HN 0.366 nan 8.250 nan 0.000 0.444 530 G N -0.962 107.840 108.800 0.003 0.000 2.293 530 G HA2 -0.038 3.923 3.960 0.000 0.000 0.282 530 G HA3 -0.038 3.923 3.960 0.000 0.000 0.282 530 G C -1.279 173.623 174.900 0.003 0.000 1.299 530 G CA -0.460 44.643 45.100 0.004 0.000 1.018 530 G HN 0.133 nan 8.290 nan 0.000 0.478 531 T N 0.453 115.009 114.554 0.004 0.000 2.916 531 T HA 0.646 4.997 4.350 0.000 0.000 0.298 531 T C -0.767 173.939 174.700 0.009 0.000 1.031 531 T CA -0.586 61.516 62.100 0.004 0.000 0.993 531 T CB 2.008 70.877 68.868 0.002 0.000 1.045 531 T HN 0.701 nan 8.240 nan 0.000 0.454 532 K N 2.771 123.179 120.400 0.013 0.000 2.502 532 K HA 0.631 4.951 4.320 0.000 0.000 0.254 532 K C -1.479 175.142 176.600 0.034 0.000 0.947 532 K CA -0.591 55.709 56.287 0.021 0.000 0.834 532 K CB 1.259 33.771 32.500 0.021 0.000 1.112 532 K HN 0.387 nan 8.250 nan 0.000 0.427 533 V N 3.390 123.329 119.914 0.042 0.000 2.398 533 V HA 0.347 4.467 4.120 0.000 0.000 0.286 533 V C -0.300 175.834 176.094 0.067 0.000 1.026 533 V CA -0.552 61.789 62.300 0.069 0.000 0.868 533 V CB 1.634 33.504 31.823 0.078 0.000 0.982 533 V HN 0.793 nan 8.190 nan 0.000 0.443 534 T N 6.482 121.081 114.554 0.074 0.000 2.779 534 T HA 0.663 5.013 4.350 0.000 0.000 0.280 534 T C -0.342 174.390 174.700 0.054 0.000 0.987 534 T CA -0.161 61.977 62.100 0.063 0.000 0.966 534 T CB 1.033 69.933 68.868 0.054 0.000 0.933 534 T HN 0.382 nan 8.240 nan 0.000 0.442 535 I N 3.223 123.825 120.570 0.054 0.000 2.433 535 I HA 0.471 4.642 4.170 0.000 0.000 0.292 535 I C 0.121 176.258 176.117 0.033 0.000 1.001 535 I CA -0.860 60.458 61.300 0.031 0.000 1.119 535 I CB 1.751 39.776 38.000 0.042 0.000 1.289 535 I HN 0.319 nan 8.210 nan 0.000 0.438 536 R N 6.763 127.264 120.500 0.003 0.000 2.360 536 R HA 0.668 5.008 4.340 0.000 0.000 0.318 536 R C -1.288 175.000 176.300 -0.020 0.000 0.950 536 R CA -0.624 55.481 56.100 0.008 0.000 0.837 536 R CB 1.727 32.029 30.300 0.003 0.000 1.165 536 R HN 0.492 nan 8.270 nan 0.000 0.458 537 L N 4.519 125.742 121.223 0.000 0.000 2.334 537 L HA 0.574 4.915 4.340 0.000 0.000 0.273 537 L C -2.003 174.902 176.870 0.059 0.000 1.013 537 L CA -2.510 52.311 54.840 -0.033 0.000 0.816 537 L CB 1.957 43.982 42.059 -0.057 0.000 1.278 537 L HN 0.345 nan 8.230 nan 0.000 0.431 538 P HA -0.056 nan 4.420 nan 0.000 0.269 538 P C -0.900 176.493 177.300 0.156 0.000 1.209 538 P CA -0.255 62.914 63.100 0.114 0.000 0.776 538 P CB 1.183 32.958 31.700 0.125 0.000 0.876 539 L N 4.513 125.756 121.223 0.034 0.000 2.352 539 L HA 0.242 4.582 4.340 0.000 0.000 0.272 539 L C 0.165 177.017 176.870 -0.030 0.000 1.109 539 L CA 0.240 55.054 54.840 -0.044 0.000 0.952 539 L CB -0.675 41.281 42.059 -0.171 0.000 1.314 539 L HN 0.540 nan 8.230 nan 0.000 0.427 540 T N 0.000 114.543 114.554 -0.018 0.000 3.816 540 T HA 0.000 4.350 4.350 0.000 0.000 0.228 540 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 540 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658