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 1i5d_1_A DATA FIRST_RESID 350 DATA SEQUENCE VMKIRMVPIS FVFNRFPRMV RDLAKKMNKE VNFIMRGEDT ELDRTFVEEI DATA SEQUENCE GEPLLHLLRN AIDHGIEPKE ERIAKGKPPI GTLILSARHE GNNVVIEVED DATA SEQUENCE DGRGIDKEKI IRKAIEKGLI DESKAATLSD QEILNFLFVP GFSTKEKVSE DATA SEQUENCE VSGRGVGMDV VKNVVESLNG SISIESEKDK GTKVTIRLPL 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 350 V HA 0.000 nan 4.120 nan 0.000 0.244 350 V C 0.000 176.081 176.094 -0.022 0.000 1.182 350 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 350 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 351 M N 0.214 119.803 119.600 -0.019 0.000 2.869 351 M HA 0.957 5.436 4.480 -0.000 0.000 0.353 351 M C 0.149 176.439 176.300 -0.018 0.000 1.224 351 M CA 0.532 55.822 55.300 -0.015 0.000 0.917 351 M CB -0.303 32.291 32.600 -0.011 0.000 1.322 351 M HN 2.595 nan 8.290 nan 0.000 0.516 352 K N 0.877 121.262 120.400 -0.026 0.000 2.659 352 K HA 0.627 4.947 4.320 -0.000 0.000 0.308 352 K C -1.269 175.305 176.600 -0.043 0.000 1.342 352 K CA -0.479 55.791 56.287 -0.029 0.000 1.052 352 K CB -0.750 31.735 32.500 -0.025 0.000 1.416 352 K HN 0.574 nan 8.250 nan 0.000 0.524 353 I N 1.718 122.255 120.570 -0.055 0.000 2.779 353 I HA 0.556 4.726 4.170 -0.000 0.000 0.285 353 I C 1.324 177.389 176.117 -0.086 0.000 1.134 353 I CA -0.080 61.169 61.300 -0.085 0.000 1.398 353 I CB 1.486 39.417 38.000 -0.115 0.000 1.404 353 I HN 0.717 nan 8.210 nan 0.000 0.587 354 R N 6.531 126.968 120.500 -0.105 0.000 2.229 354 R HA 0.625 4.964 4.340 -0.000 0.000 0.328 354 R C -0.615 175.620 176.300 -0.109 0.000 1.009 354 R CA -0.636 55.407 56.100 -0.095 0.000 0.864 354 R CB 0.495 30.738 30.300 -0.095 0.000 1.085 354 R HN 0.556 nan 8.270 nan 0.000 0.453 355 M N 3.035 122.590 119.600 -0.076 0.000 2.264 355 M HA 0.505 4.985 4.480 -0.000 0.000 0.352 355 M C -0.097 176.174 176.300 -0.048 0.000 1.173 355 M CA -1.020 54.245 55.300 -0.058 0.000 1.075 355 M CB 1.249 33.834 32.600 -0.024 0.000 1.621 355 M HN 0.651 nan 8.290 nan 0.000 0.457 356 V N 1.951 121.842 119.914 -0.039 0.000 3.040 356 V HA 0.796 4.916 4.120 -0.000 0.000 0.312 356 V C -2.778 173.349 176.094 0.055 0.000 1.115 356 V CA -2.137 60.154 62.300 -0.015 0.000 0.998 356 V CB 2.061 33.819 31.823 -0.109 0.000 1.042 356 V HN 0.676 nan 8.190 nan 0.000 0.433 357 P HA 0.244 nan 4.420 nan 0.000 0.271 357 P C 0.790 178.153 177.300 0.104 0.000 1.218 357 P CA 0.013 63.174 63.100 0.101 0.000 0.780 357 P CB 1.490 33.250 31.700 0.099 0.000 0.901 358 I N 2.366 122.894 120.570 -0.070 0.000 3.001 358 I HA -0.224 3.946 4.170 -0.000 0.000 0.268 358 I C 2.137 178.101 176.117 -0.255 0.000 1.267 358 I CA 1.176 62.361 61.300 -0.191 0.000 1.472 358 I CB -0.089 37.653 38.000 -0.431 0.000 1.089 358 I HN 0.395 nan 8.210 nan 0.000 0.468 359 S N 1.098 116.688 115.700 -0.183 0.000 2.392 359 S HA -0.293 4.177 4.470 -0.000 0.000 0.232 359 S C 1.788 176.323 174.600 -0.108 0.000 1.041 359 S CA 1.493 59.594 58.200 -0.165 0.000 1.026 359 S CB -1.080 61.993 63.200 -0.211 0.000 0.845 359 S HN 0.514 nan 8.310 nan 0.000 0.465 360 F N 1.326 121.254 119.950 -0.037 0.000 2.031 360 F HA -0.034 4.492 4.527 -0.000 0.000 0.295 360 F C 2.861 178.658 175.800 -0.004 0.000 1.133 360 F CA 1.516 59.507 58.000 -0.015 0.000 1.188 360 F CB -1.109 37.878 39.000 -0.022 0.000 0.974 360 F HN 0.188 nan 8.300 nan 0.000 0.473 361 V N -0.447 119.605 119.914 0.229 0.000 2.688 361 V HA -0.278 3.842 4.120 -0.000 0.000 0.256 361 V C 2.119 178.228 176.094 0.024 0.000 1.084 361 V CA 1.624 64.011 62.300 0.146 0.000 1.103 361 V CB -0.579 31.414 31.823 0.284 0.000 0.688 361 V HN 0.193 nan 8.190 nan 0.000 0.480 362 F N 1.252 121.168 119.950 -0.056 0.000 2.094 362 F HA 0.038 4.565 4.527 -0.000 0.000 0.291 362 F C 2.208 177.963 175.800 -0.075 0.000 1.109 362 F CA 1.532 59.565 58.000 0.055 0.000 1.221 362 F CB -1.447 37.678 39.000 0.208 0.000 1.014 362 F HN 0.265 nan 8.300 nan 0.000 0.473 363 N N 0.095 118.875 118.700 0.133 0.000 2.580 363 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 363 N C 1.473 176.970 175.510 -0.022 0.000 1.075 363 N CA 0.341 53.418 53.050 0.045 0.000 0.921 363 N CB 0.033 38.503 38.487 -0.029 0.000 0.950 363 N HN 0.140 nan 8.380 nan 0.000 0.449 364 R N 0.375 120.764 120.500 -0.186 0.000 2.112 364 R HA 0.047 4.387 4.340 -0.000 0.000 0.216 364 R C 1.706 177.925 176.300 -0.135 0.000 1.080 364 R CA 0.724 56.693 56.100 -0.218 0.000 0.996 364 R CB -1.094 28.993 30.300 -0.355 0.000 0.902 364 R HN 0.334 nan 8.270 nan 0.000 0.449 365 F N 1.857 121.855 119.950 0.080 0.000 2.126 365 F HA -0.115 4.411 4.527 -0.000 0.000 0.299 365 F C -0.411 175.360 175.800 -0.049 0.000 1.096 365 F CA 0.761 58.752 58.000 -0.014 0.000 1.255 365 F CB -1.804 37.185 39.000 -0.018 0.000 0.997 365 F HN 0.072 nan 8.300 nan 0.000 0.479 366 P HA -0.273 nan 4.420 nan 0.000 0.219 366 P C 1.437 178.807 177.300 0.117 0.000 1.158 366 P CA 2.039 65.347 63.100 0.347 0.000 0.895 366 P CB -0.149 31.729 31.700 0.297 0.000 0.792 367 R N -1.009 119.535 120.500 0.074 0.000 2.073 367 R HA 0.016 4.356 4.340 -0.000 0.000 0.229 367 R C 2.248 178.547 176.300 -0.002 0.000 1.120 367 R CA 1.407 57.525 56.100 0.031 0.000 0.967 367 R CB -0.534 29.781 30.300 0.025 0.000 0.862 367 R HN 0.131 nan 8.270 nan 0.000 0.436 368 M N -0.005 119.592 119.600 -0.004 0.000 2.229 368 M HA -0.126 4.353 4.480 -0.000 0.000 0.264 368 M C 2.042 178.294 176.300 -0.080 0.000 1.063 368 M CA 1.170 56.458 55.300 -0.020 0.000 1.114 368 M CB 0.150 32.765 32.600 0.024 0.000 1.387 368 M HN 0.025 nan 8.290 nan 0.000 0.420 369 V N -0.088 119.727 119.914 -0.165 0.000 2.548 369 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 369 V C 2.265 178.277 176.094 -0.137 0.000 1.055 369 V CA 1.580 63.719 62.300 -0.268 0.000 1.065 369 V CB -0.861 30.592 31.823 -0.617 0.000 0.681 369 V HN 0.467 nan 8.190 nan 0.000 0.462 370 R N 0.045 120.502 120.500 -0.072 0.000 2.148 370 R HA -0.126 4.214 4.340 -0.000 0.000 0.223 370 R C 1.771 178.056 176.300 -0.025 0.000 1.088 370 R CA 1.503 57.588 56.100 -0.024 0.000 0.985 370 R CB -0.061 30.244 30.300 0.008 0.000 0.880 370 R HN 0.549 nan 8.270 nan 0.000 0.451 371 D N 0.530 120.910 120.400 -0.033 0.000 2.214 371 D HA -0.089 4.551 4.640 -0.000 0.000 0.217 371 D C 1.972 178.250 176.300 -0.035 0.000 0.973 371 D CA 0.820 54.804 54.000 -0.025 0.000 0.880 371 D CB -0.278 40.510 40.800 -0.019 0.000 1.031 371 D HN 0.190 nan 8.370 nan 0.000 0.468 372 L N 1.094 122.286 121.223 -0.052 0.000 2.263 372 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 372 L C 2.442 179.277 176.870 -0.058 0.000 1.111 372 L CA 0.956 55.760 54.840 -0.060 0.000 0.773 372 L CB -0.760 41.248 42.059 -0.085 0.000 0.906 372 L HN -0.029 nan 8.230 nan 0.000 0.439 373 A N 0.883 123.670 122.820 -0.056 0.000 1.840 373 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 373 A C 2.748 180.317 177.584 -0.026 0.000 1.198 373 A CA 2.232 54.244 52.037 -0.042 0.000 0.608 373 A CB -0.663 18.316 19.000 -0.034 0.000 0.839 373 A HN 0.323 nan 8.150 nan 0.000 0.443 374 K N 0.250 120.638 120.400 -0.020 0.000 2.026 374 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 374 K C 1.948 178.540 176.600 -0.013 0.000 1.048 374 K CA 1.854 58.134 56.287 -0.012 0.000 0.929 374 K CB -0.776 31.720 32.500 -0.008 0.000 0.713 374 K HN 0.431 nan 8.250 nan 0.000 0.439 375 K N -0.598 119.792 120.400 -0.017 0.000 2.089 375 K HA -0.141 4.179 4.320 -0.000 0.000 0.210 375 K C 1.958 178.548 176.600 -0.016 0.000 1.048 375 K CA 1.893 58.170 56.287 -0.016 0.000 0.926 375 K CB -0.233 32.255 32.500 -0.020 0.000 0.714 375 K HN 0.564 nan 8.250 nan 0.000 0.448 376 M N 0.809 120.396 119.600 -0.022 0.000 2.475 376 M HA 0.066 4.546 4.480 -0.000 0.000 0.261 376 M C -0.522 175.769 176.300 -0.014 0.000 1.177 376 M CA 0.067 55.355 55.300 -0.020 0.000 0.979 376 M CB -0.299 32.280 32.600 -0.035 0.000 1.482 376 M HN 0.139 nan 8.290 nan 0.000 0.484 377 N N 2.286 120.979 118.700 -0.011 0.000 2.684 377 N HA -0.243 4.496 4.740 -0.000 0.000 0.284 377 N C -1.075 174.431 175.510 -0.007 0.000 1.067 377 N CA 0.865 53.911 53.050 -0.007 0.000 0.791 377 N CB -0.257 38.228 38.487 -0.003 0.000 0.934 377 N HN 0.551 nan 8.380 nan 0.000 0.566 378 K N 1.907 122.300 120.400 -0.010 0.000 2.761 378 K HA 0.105 4.425 4.320 -0.000 0.000 0.257 378 K C -1.169 175.427 176.600 -0.007 0.000 1.053 378 K CA -0.575 55.707 56.287 -0.009 0.000 1.035 378 K CB 0.714 33.205 32.500 -0.015 0.000 1.267 378 K HN 0.294 nan 8.250 nan 0.000 0.505 379 E N 2.361 122.561 120.200 -0.000 0.000 2.383 379 E HA -0.008 4.342 4.350 -0.000 0.000 0.257 379 E C -0.749 175.857 176.600 0.010 0.000 1.079 379 E CA 0.134 56.537 56.400 0.006 0.000 0.934 379 E CB 1.385 31.091 29.700 0.010 0.000 0.978 379 E HN 0.168 nan 8.360 nan 0.000 0.462 380 V N 4.766 124.688 119.914 0.013 0.000 2.417 380 V HA 0.152 4.272 4.120 -0.000 0.000 0.291 380 V C -0.407 175.726 176.094 0.065 0.000 1.024 380 V CA -0.816 61.500 62.300 0.027 0.000 0.861 380 V CB 1.705 33.531 31.823 0.003 0.000 0.985 380 V HN 0.541 nan 8.190 nan 0.000 0.436 381 N N 5.997 124.740 118.700 0.071 0.000 2.439 381 N HA 0.198 4.938 4.740 -0.000 0.000 0.243 381 N C -1.031 174.573 175.510 0.157 0.000 1.088 381 N CA -0.193 52.910 53.050 0.089 0.000 0.940 381 N CB 0.359 38.876 38.487 0.050 0.000 1.180 381 N HN 0.534 nan 8.380 nan 0.000 0.505 382 F N 5.102 125.045 119.950 -0.012 0.000 2.410 382 F HA 0.521 5.048 4.527 -0.000 0.000 0.348 382 F C -0.441 175.353 175.800 -0.009 0.000 1.106 382 F CA -1.192 56.797 58.000 -0.017 0.000 1.163 382 F CB 0.333 39.326 39.000 -0.012 0.000 1.129 382 F HN 0.350 nan 8.300 nan 0.000 0.516 383 I N 7.328 127.604 120.570 -0.490 0.000 2.533 383 I HA 0.360 4.529 4.170 -0.000 0.000 0.290 383 I C -0.870 174.864 176.117 -0.637 0.000 1.056 383 I CA -0.669 60.355 61.300 -0.460 0.000 1.057 383 I CB 2.076 39.965 38.000 -0.184 0.000 1.240 383 I HN 0.458 nan 8.210 nan 0.000 0.423 384 M N 5.986 125.291 119.600 -0.491 0.000 2.253 384 M HA 0.565 5.045 4.480 -0.000 0.000 0.314 384 M C -0.747 175.521 176.300 -0.054 0.000 1.019 384 M CA -0.510 54.615 55.300 -0.292 0.000 0.932 384 M CB 2.321 34.788 32.600 -0.221 0.000 1.606 384 M HN 0.464 nan 8.290 nan 0.000 0.430 385 R N 0.424 120.955 120.500 0.051 0.000 2.807 385 R HA 0.648 4.988 4.340 -0.000 0.000 0.276 385 R C 0.531 176.909 176.300 0.130 0.000 0.979 385 R CA -0.439 55.701 56.100 0.068 0.000 0.928 385 R CB 2.005 32.323 30.300 0.031 0.000 1.191 385 R HN 1.008 nan 8.270 nan 0.000 0.471 386 G N 1.074 109.911 108.800 0.062 0.000 2.176 386 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.252 386 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.252 386 G C 0.636 175.522 174.900 -0.023 0.000 1.024 386 G CA 0.750 45.866 45.100 0.027 0.000 0.755 386 G HN 0.808 nan 8.290 nan 0.000 0.507 387 E N 0.485 120.687 120.200 0.003 0.000 2.333 387 E HA -0.171 4.179 4.350 -0.000 0.000 0.200 387 E C 1.809 178.329 176.600 -0.134 0.000 1.010 387 E CA 1.342 57.701 56.400 -0.068 0.000 0.841 387 E CB -0.017 29.703 29.700 0.033 0.000 0.757 387 E HN 0.717 nan 8.360 nan 0.000 0.508 388 D N -0.463 119.882 120.400 -0.093 0.000 2.325 388 D HA -0.019 4.621 4.640 -0.000 0.000 0.225 388 D C 0.042 176.282 176.300 -0.101 0.000 1.096 388 D CA -0.032 53.915 54.000 -0.088 0.000 0.844 388 D CB 0.032 40.792 40.800 -0.066 0.000 0.925 388 D HN -0.142 nan 8.370 nan 0.000 0.513 389 T N 1.048 115.528 114.554 -0.122 0.000 2.899 389 T HA 0.189 4.539 4.350 -0.000 0.000 0.295 389 T C 0.174 174.823 174.700 -0.084 0.000 1.033 389 T CA -0.172 61.860 62.100 -0.113 0.000 1.084 389 T CB 1.670 70.490 68.868 -0.081 0.000 0.979 389 T HN 0.061 nan 8.240 nan 0.000 0.532 390 E N 2.003 122.171 120.200 -0.052 0.000 2.195 390 E HA 0.557 4.907 4.350 -0.000 0.000 0.271 390 E C -0.991 175.640 176.600 0.051 0.000 0.923 390 E CA -0.976 55.421 56.400 -0.004 0.000 0.790 390 E CB 1.620 31.316 29.700 -0.008 0.000 1.155 390 E HN 0.259 nan 8.360 nan 0.000 0.402 391 L N -0.224 121.034 121.223 0.057 0.000 2.472 391 L HA 0.488 4.828 4.340 -0.000 0.000 0.260 391 L C -0.474 176.403 176.870 0.011 0.000 0.963 391 L CA -1.145 53.768 54.840 0.121 0.000 0.829 391 L CB 0.614 42.801 42.059 0.214 0.000 1.348 391 L HN 0.402 nan 8.230 nan 0.000 0.408 392 D N 1.927 122.243 120.400 -0.139 0.000 2.836 392 D HA -0.146 4.494 4.640 -0.000 0.000 0.220 392 D C 1.348 177.437 176.300 -0.350 0.000 1.094 392 D CA 0.745 54.461 54.000 -0.474 0.000 0.820 392 D CB 1.178 41.177 40.800 -1.336 0.000 1.171 392 D HN 0.786 nan 8.370 nan 0.000 0.507 393 R N 2.362 122.708 120.500 -0.256 0.000 2.159 393 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 393 R C 1.566 177.780 176.300 -0.143 0.000 1.131 393 R CA 1.677 57.677 56.100 -0.168 0.000 0.982 393 R CB -0.080 30.129 30.300 -0.151 0.000 0.868 393 R HN 0.498 nan 8.270 nan 0.000 0.453 394 T N 0.585 114.997 114.554 -0.238 0.000 2.701 394 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 394 T C 1.462 176.213 174.700 0.085 0.000 1.040 394 T CA 1.751 63.784 62.100 -0.112 0.000 1.147 394 T CB -0.308 68.465 68.868 -0.158 0.000 0.865 394 T HN 0.254 nan 8.240 nan 0.000 0.426 395 F N 1.220 121.182 119.950 0.020 0.000 2.025 395 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 395 F C 2.655 178.485 175.800 0.051 0.000 1.132 395 F CA 0.474 58.496 58.000 0.036 0.000 1.191 395 F CB -1.121 37.903 39.000 0.039 0.000 0.963 395 F HN -0.078 nan 8.300 nan 0.000 0.481 396 V N 0.302 120.356 119.914 0.233 0.000 2.285 396 V HA -0.381 3.739 4.120 -0.000 0.000 0.260 396 V C 2.259 178.436 176.094 0.139 0.000 1.089 396 V CA 2.184 64.578 62.300 0.157 0.000 1.082 396 V CB -0.719 31.144 31.823 0.067 0.000 0.681 396 V HN 0.362 nan 8.190 nan 0.000 0.452 397 E N 0.407 120.668 120.200 0.101 0.000 2.007 397 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 397 E C 2.463 179.125 176.600 0.103 0.000 0.999 397 E CA 1.865 58.314 56.400 0.082 0.000 0.811 397 E CB -0.628 29.101 29.700 0.049 0.000 0.762 397 E HN 0.813 nan 8.360 nan 0.000 0.450 398 E N 1.124 121.392 120.200 0.113 0.000 2.482 398 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 398 E C 1.740 178.414 176.600 0.124 0.000 1.047 398 E CA 0.289 56.751 56.400 0.104 0.000 0.869 398 E CB -0.431 29.324 29.700 0.092 0.000 0.836 398 E HN 0.023 nan 8.360 nan 0.000 0.520 399 I N 0.947 121.614 120.570 0.162 0.000 3.291 399 I HA 0.032 4.201 4.170 -0.000 0.000 0.279 399 I C 2.432 178.695 176.117 0.243 0.000 1.294 399 I CA 1.009 62.421 61.300 0.186 0.000 1.428 399 I CB -0.776 37.354 38.000 0.218 0.000 1.070 399 I HN 0.352 nan 8.210 nan 0.000 0.478 400 G N 0.426 109.374 108.800 0.246 0.000 2.404 400 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.215 400 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.215 400 G C 1.549 176.624 174.900 0.293 0.000 1.174 400 G CA 0.642 45.943 45.100 0.335 0.000 0.780 400 G HN 0.329 nan 8.290 nan 0.000 0.537 401 E N 1.351 121.657 120.200 0.177 0.000 2.031 401 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 401 E C 0.248 176.920 176.600 0.120 0.000 0.994 401 E CA 1.140 57.615 56.400 0.124 0.000 0.800 401 E CB -0.915 28.826 29.700 0.069 0.000 0.752 401 E HN 0.276 nan 8.360 nan 0.000 0.447 402 P HA -0.213 nan 4.420 nan 0.000 0.209 402 P C 1.386 178.729 177.300 0.073 0.000 1.167 402 P CA 1.825 64.987 63.100 0.104 0.000 0.941 402 P CB -0.224 31.527 31.700 0.085 0.000 0.787 403 L N -1.968 119.274 121.223 0.031 0.000 2.089 403 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 403 L C 2.521 179.249 176.870 -0.236 0.000 1.079 403 L CA 1.186 55.947 54.840 -0.131 0.000 0.758 403 L CB -1.276 40.648 42.059 -0.226 0.000 0.891 403 L HN 0.029 nan 8.230 nan 0.000 0.433 404 L N -0.480 120.679 121.223 -0.107 0.000 1.989 404 L HA -0.276 4.064 4.340 -0.000 0.000 0.211 404 L C 2.631 179.507 176.870 0.011 0.000 1.071 404 L CA 1.925 56.734 54.840 -0.053 0.000 0.749 404 L CB -0.786 41.357 42.059 0.139 0.000 0.890 404 L HN 0.238 nan 8.230 nan 0.000 0.431 405 H N -0.994 118.049 119.070 -0.045 0.000 2.352 405 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 405 H C 2.264 177.559 175.328 -0.054 0.000 1.097 405 H CA 1.750 57.779 56.048 -0.031 0.000 1.311 405 H CB 0.099 29.864 29.762 0.005 0.000 1.377 405 H HN 0.373 nan 8.280 nan 0.000 0.504 406 L N 0.429 121.629 121.223 -0.037 0.000 2.042 406 L HA -0.244 4.095 4.340 -0.000 0.000 0.210 406 L C 2.631 179.417 176.870 -0.139 0.000 1.076 406 L CA 0.982 55.753 54.840 -0.116 0.000 0.749 406 L CB -0.363 41.642 42.059 -0.090 0.000 0.893 406 L HN 0.357 nan 8.230 nan 0.000 0.432 407 L N -0.893 120.224 121.223 -0.178 0.000 2.109 407 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 407 L C 2.814 179.582 176.870 -0.170 0.000 1.086 407 L CA 0.881 55.594 54.840 -0.213 0.000 0.760 407 L CB -0.470 41.383 42.059 -0.342 0.000 0.910 407 L HN 0.236 nan 8.230 nan 0.000 0.437 408 R N 0.471 120.898 120.500 -0.121 0.000 2.080 408 R HA -0.174 4.165 4.340 -0.000 0.000 0.236 408 R C 2.190 178.394 176.300 -0.161 0.000 1.137 408 R CA 1.875 57.916 56.100 -0.097 0.000 0.943 408 R CB -0.130 30.185 30.300 0.025 0.000 0.846 408 R HN 0.418 nan 8.270 nan 0.000 0.431 409 N N 0.636 119.238 118.700 -0.163 0.000 2.043 409 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 409 N C 1.736 177.160 175.510 -0.143 0.000 1.037 409 N CA 1.651 54.599 53.050 -0.170 0.000 0.851 409 N CB -0.566 37.855 38.487 -0.111 0.000 1.027 409 N HN 0.315 nan 8.380 nan 0.000 0.422 410 A N 1.508 124.264 122.820 -0.107 0.000 1.908 410 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 410 A C 2.332 179.866 177.584 -0.083 0.000 1.181 410 A CA 1.171 53.164 52.037 -0.073 0.000 0.627 410 A CB -0.749 18.210 19.000 -0.069 0.000 0.818 410 A HN 0.264 nan 8.150 nan 0.000 0.445 411 I N -0.356 120.142 120.570 -0.120 0.000 2.546 411 I HA -0.163 4.007 4.170 -0.000 0.000 0.255 411 I C 1.592 177.636 176.117 -0.121 0.000 1.163 411 I CA 1.069 62.302 61.300 -0.111 0.000 1.457 411 I CB -0.396 37.526 38.000 -0.131 0.000 1.092 411 I HN 0.242 nan 8.210 nan 0.000 0.434 412 D N -0.032 120.243 120.400 -0.207 0.000 2.165 412 D HA -0.095 4.545 4.640 -0.000 0.000 0.213 412 D C 2.171 178.379 176.300 -0.153 0.000 0.983 412 D CA 1.364 55.196 54.000 -0.280 0.000 0.881 412 D CB -0.489 39.915 40.800 -0.659 0.000 1.028 412 D HN 0.288 nan 8.370 nan 0.000 0.457 413 H N 0.018 119.072 119.070 -0.025 0.000 2.448 413 H HA 0.214 4.769 4.556 -0.000 0.000 0.292 413 H C 2.066 177.378 175.328 -0.026 0.000 1.035 413 H CA 0.994 57.028 56.048 -0.024 0.000 1.349 413 H CB -0.599 29.146 29.762 -0.028 0.000 1.425 413 H HN 0.148 nan 8.280 nan 0.000 0.539 414 G N 1.845 110.682 108.800 0.061 0.000 2.616 414 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.215 414 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.215 414 G C 0.592 175.501 174.900 0.015 0.000 1.284 414 G CA 0.065 45.180 45.100 0.024 0.000 0.823 414 G HN 0.141 nan 8.290 nan 0.000 0.569 415 I N 1.778 122.348 120.570 0.000 0.000 2.648 415 I HA 0.216 4.385 4.170 -0.000 0.000 0.284 415 I C -0.198 175.924 176.117 0.008 0.000 1.153 415 I CA 0.055 61.355 61.300 0.002 0.000 1.426 415 I CB 1.322 39.319 38.000 -0.005 0.000 1.381 415 I HN 0.297 nan 8.210 nan 0.000 0.571 416 E N 6.864 127.069 120.200 0.009 0.000 2.232 416 E HA 0.553 4.903 4.350 -0.000 0.000 0.264 416 E C -2.432 174.172 176.600 0.007 0.000 0.973 416 E CA -1.929 54.478 56.400 0.011 0.000 0.849 416 E CB 0.100 29.807 29.700 0.011 0.000 1.198 416 E HN 0.285 nan 8.360 nan 0.000 0.407 417 P HA 0.056 nan 4.420 nan 0.000 0.274 417 P C 0.137 177.441 177.300 0.005 0.000 1.237 417 P CA -0.312 62.791 63.100 0.006 0.000 0.793 417 P CB 0.699 32.403 31.700 0.007 0.000 0.977 418 K N 1.583 121.986 120.400 0.005 0.000 2.023 418 K HA -0.293 4.027 4.320 -0.000 0.000 0.227 418 K C 1.668 178.270 176.600 0.004 0.000 1.054 418 K CA 2.532 58.821 56.287 0.004 0.000 0.977 418 K CB -0.382 32.121 32.500 0.004 0.000 0.733 418 K HN 0.652 nan 8.250 nan 0.000 0.451 419 E N 0.612 120.814 120.200 0.004 0.000 2.274 419 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 419 E C 1.860 178.462 176.600 0.003 0.000 0.996 419 E CA 0.736 57.138 56.400 0.003 0.000 0.840 419 E CB -0.103 29.599 29.700 0.003 0.000 0.772 419 E HN 0.377 nan 8.360 nan 0.000 0.491 420 E N 1.162 121.364 120.200 0.004 0.000 2.265 420 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 420 E C 2.000 178.602 176.600 0.004 0.000 0.996 420 E CA 0.639 57.042 56.400 0.004 0.000 0.832 420 E CB 0.171 29.874 29.700 0.006 0.000 0.756 420 E HN 0.252 nan 8.360 nan 0.000 0.491 421 R N -0.136 120.366 120.500 0.004 0.000 2.064 421 R HA 0.036 4.376 4.340 -0.000 0.000 0.221 421 R C 2.327 178.628 176.300 0.003 0.000 1.136 421 R CA 0.449 56.551 56.100 0.004 0.000 0.980 421 R CB -0.063 30.239 30.300 0.004 0.000 0.876 421 R HN 0.180 nan 8.270 nan 0.000 0.437 422 I N 1.125 121.697 120.570 0.003 0.000 2.546 422 I HA -0.093 4.077 4.170 -0.000 0.000 0.255 422 I C 1.991 178.110 176.117 0.002 0.000 1.163 422 I CA 0.983 62.284 61.300 0.002 0.000 1.457 422 I CB -0.712 37.290 38.000 0.002 0.000 1.092 422 I HN 0.116 nan 8.210 nan 0.000 0.434 423 A N 0.258 123.080 122.820 0.002 0.000 1.969 423 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 423 A C 2.309 179.894 177.584 0.001 0.000 1.169 423 A CA 1.247 53.285 52.037 0.002 0.000 0.635 423 A CB -0.325 18.676 19.000 0.002 0.000 0.810 423 A HN 0.353 nan 8.150 nan 0.000 0.445 424 K N -1.874 118.527 120.400 0.001 0.000 2.167 424 K HA 0.179 4.499 4.320 -0.000 0.000 0.203 424 K C 0.745 177.345 176.600 0.000 0.000 1.052 424 K CA 0.650 56.938 56.287 0.001 0.000 0.956 424 K CB 0.017 32.518 32.500 0.001 0.000 0.735 424 K HN 0.666 nan 8.250 nan 0.000 0.451 425 G N 1.984 110.784 108.800 0.001 0.000 2.462 425 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.124 425 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.124 425 G C -0.599 174.301 174.900 0.001 0.000 1.062 425 G CA -0.132 44.968 45.100 0.001 0.000 0.764 425 G HN 0.285 nan 8.290 nan 0.000 0.485 426 K N -1.613 118.788 120.400 0.002 0.000 2.499 426 K HA 0.742 5.062 4.320 -0.000 0.000 0.284 426 K C -3.097 173.505 176.600 0.003 0.000 1.039 426 K CA -1.809 54.479 56.287 0.002 0.000 0.873 426 K CB 1.256 33.758 32.500 0.002 0.000 1.545 426 K HN -0.016 nan 8.250 nan 0.000 0.402 427 P HA 0.022 nan 4.420 nan 0.000 0.265 427 P C -1.898 175.405 177.300 0.005 0.000 1.193 427 P CA -0.791 62.312 63.100 0.004 0.000 0.765 427 P CB 0.315 32.018 31.700 0.005 0.000 0.823 428 P HA -0.114 nan 4.420 nan 0.000 0.216 428 P C 0.476 177.780 177.300 0.007 0.000 1.150 428 P CA 1.333 64.436 63.100 0.006 0.000 0.837 428 P CB 0.001 31.704 31.700 0.005 0.000 0.786 429 I N 0.126 120.701 120.570 0.009 0.000 2.312 429 I HA 0.425 4.594 4.170 -0.000 0.000 0.291 429 I C 1.242 177.367 176.117 0.013 0.000 1.031 429 I CA -1.193 60.114 61.300 0.011 0.000 1.293 429 I CB 0.128 38.137 38.000 0.014 0.000 1.403 429 I HN -0.200 nan 8.210 nan 0.000 0.484 430 G N 4.095 112.903 108.800 0.014 0.000 2.636 430 G HA2 0.479 4.439 3.960 -0.000 0.000 0.246 430 G HA3 0.479 4.439 3.960 -0.000 0.000 0.246 430 G C -0.404 174.511 174.900 0.026 0.000 1.216 430 G CA -0.337 44.772 45.100 0.015 0.000 0.854 430 G HN 0.602 nan 8.290 nan 0.000 0.572 431 T N 0.873 115.443 114.554 0.027 0.000 2.847 431 T HA 0.366 4.715 4.350 -0.000 0.000 0.291 431 T C -0.846 173.887 174.700 0.054 0.000 0.998 431 T CA -0.372 61.752 62.100 0.041 0.000 0.967 431 T CB 1.552 70.434 68.868 0.024 0.000 0.954 431 T HN 0.370 nan 8.240 nan 0.000 0.441 432 L N 5.154 126.442 121.223 0.109 0.000 2.276 432 L HA 0.611 4.951 4.340 -0.000 0.000 0.286 432 L C -1.013 175.968 176.870 0.184 0.000 1.024 432 L CA -0.597 54.329 54.840 0.143 0.000 0.826 432 L CB 0.250 42.405 42.059 0.160 0.000 1.211 432 L HN 0.639 nan 8.230 nan 0.000 0.422 433 I N 6.045 126.659 120.570 0.072 0.000 2.312 433 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 433 I C -0.704 175.412 176.117 -0.002 0.000 1.008 433 I CA -0.715 60.584 61.300 -0.001 0.000 1.226 433 I CB 1.534 39.525 38.000 -0.015 0.000 1.371 433 I HN 0.456 nan 8.210 nan 0.000 0.468 434 L N 7.898 129.086 121.223 -0.059 0.000 2.295 434 L HA 0.675 5.015 4.340 -0.000 0.000 0.285 434 L C -0.161 176.691 176.870 -0.030 0.000 1.035 434 L CA 0.442 55.230 54.840 -0.087 0.000 0.806 434 L CB 1.398 43.335 42.059 -0.202 0.000 1.214 434 L HN 0.708 nan 8.230 nan 0.000 0.426 435 S N 2.995 118.749 115.700 0.090 0.000 2.625 435 S HA 1.000 5.470 4.470 -0.000 0.000 0.271 435 S C -0.997 173.773 174.600 0.283 0.000 1.161 435 S CA -0.384 57.943 58.200 0.212 0.000 0.820 435 S CB 1.563 64.824 63.200 0.102 0.000 1.137 435 S HN 1.299 nan 8.310 nan 0.000 0.470 436 A N 1.136 124.094 122.820 0.230 0.000 2.500 436 A HA 0.736 5.056 4.320 -0.000 0.000 0.288 436 A C -0.394 177.243 177.584 0.088 0.000 1.045 436 A CA -0.924 51.208 52.037 0.158 0.000 0.830 436 A CB 0.973 20.064 19.000 0.151 0.000 1.337 436 A HN 1.111 nan 8.150 nan 0.000 0.400 437 R N 1.683 122.238 120.500 0.091 0.000 3.228 437 R HA 0.647 4.987 4.340 -0.000 0.000 0.229 437 R C -0.753 175.646 176.300 0.166 0.000 1.583 437 R CA -0.844 55.312 56.100 0.093 0.000 1.035 437 R CB 0.752 31.101 30.300 0.081 0.000 1.696 437 R HN 0.670 nan 8.270 nan 0.000 0.523 438 H N 0.219 119.301 119.070 0.020 0.000 2.541 438 H HA 0.239 4.795 4.556 -0.000 0.000 0.316 438 H C -0.954 174.386 175.328 0.019 0.000 1.043 438 H CA -0.505 55.555 56.048 0.020 0.000 1.232 438 H CB 1.277 31.049 29.762 0.016 0.000 1.406 438 H HN 0.388 nan 8.280 nan 0.000 0.469 439 E N 3.914 124.104 120.200 -0.016 0.000 2.580 439 E HA 0.212 4.562 4.350 -0.000 0.000 0.248 439 E C 0.472 177.015 176.600 -0.095 0.000 1.018 439 E CA 0.086 56.465 56.400 -0.034 0.000 0.775 439 E CB 1.520 31.225 29.700 0.007 0.000 1.378 439 E HN 1.135 nan 8.360 nan 0.000 0.401 440 G N 4.281 112.997 108.800 -0.141 0.000 2.588 440 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.273 440 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.273 440 G C 0.626 175.384 174.900 -0.236 0.000 1.211 440 G CA 0.113 45.132 45.100 -0.135 0.000 0.958 440 G HN 0.480 nan 8.290 nan 0.000 0.543 441 N N 2.250 120.859 118.700 -0.153 0.000 2.203 441 N HA 0.130 4.870 4.740 -0.000 0.000 0.207 441 N C -0.058 175.402 175.510 -0.083 0.000 1.130 441 N CA 0.181 53.148 53.050 -0.139 0.000 0.861 441 N CB 0.043 38.496 38.487 -0.057 0.000 1.005 441 N HN 0.523 nan 8.380 nan 0.000 0.507 442 N N -0.343 118.307 118.700 -0.083 0.000 2.438 442 N HA 0.230 4.970 4.740 -0.000 0.000 0.282 442 N C -0.679 174.846 175.510 0.024 0.000 1.037 442 N CA -0.308 52.732 53.050 -0.018 0.000 0.942 442 N CB 2.355 40.830 38.487 -0.019 0.000 1.136 442 N HN -0.245 nan 8.380 nan 0.000 0.481 443 V N 3.000 122.958 119.914 0.073 0.000 2.353 443 V HA 0.139 4.259 4.120 -0.000 0.000 0.264 443 V C -0.035 176.104 176.094 0.076 0.000 1.049 443 V CA -0.700 61.667 62.300 0.111 0.000 0.896 443 V CB 0.427 32.332 31.823 0.136 0.000 1.025 443 V HN 0.492 nan 8.190 nan 0.000 0.475 444 V N 5.245 125.204 119.914 0.076 0.000 2.368 444 V HA 0.595 4.714 4.120 -0.000 0.000 0.266 444 V C -0.139 176.008 176.094 0.088 0.000 1.045 444 V CA -0.342 61.997 62.300 0.064 0.000 0.899 444 V CB 0.483 32.336 31.823 0.050 0.000 1.006 444 V HN 0.586 nan 8.190 nan 0.000 0.470 445 I N 5.205 125.832 120.570 0.096 0.000 2.525 445 I HA 0.736 4.906 4.170 -0.000 0.000 0.301 445 I C 0.087 176.262 176.117 0.097 0.000 0.992 445 I CA -0.439 60.944 61.300 0.139 0.000 1.162 445 I CB 1.934 40.043 38.000 0.182 0.000 1.332 445 I HN 0.930 nan 8.210 nan 0.000 0.458 446 E N 3.967 124.222 120.200 0.092 0.000 2.407 446 E HA 0.573 4.922 4.350 -0.000 0.000 0.279 446 E C -1.822 174.788 176.600 0.017 0.000 1.012 446 E CA -0.897 55.530 56.400 0.046 0.000 0.800 446 E CB 2.500 32.222 29.700 0.038 0.000 1.276 446 E HN 0.214 nan 8.360 nan 0.000 0.452 447 V N 1.487 121.397 119.914 -0.006 0.000 2.327 447 V HA 0.274 4.394 4.120 -0.000 0.000 0.272 447 V C -0.389 175.696 176.094 -0.016 0.000 1.019 447 V CA -0.560 61.723 62.300 -0.028 0.000 0.814 447 V CB 0.898 32.682 31.823 -0.064 0.000 1.040 447 V HN 0.671 nan 8.190 nan 0.000 0.440 448 E N 3.082 123.280 120.200 -0.004 0.000 2.301 448 E HA 0.490 4.840 4.350 -0.000 0.000 0.275 448 E C -0.890 175.710 176.600 0.001 0.000 1.030 448 E CA -0.390 56.009 56.400 -0.003 0.000 0.852 448 E CB 1.399 31.100 29.700 0.002 0.000 1.060 448 E HN 0.926 nan 8.360 nan 0.000 0.401 449 D N 0.795 121.193 120.400 -0.004 0.000 2.581 449 D HA 0.149 4.789 4.640 -0.000 0.000 0.232 449 D C -0.826 175.474 176.300 0.000 0.000 1.143 449 D CA -0.753 53.247 54.000 0.001 0.000 0.881 449 D CB 1.131 41.926 40.800 -0.008 0.000 1.500 449 D HN 0.260 nan 8.370 nan 0.000 0.458 450 D N 0.175 120.577 120.400 0.004 0.000 2.894 450 D HA 0.251 4.890 4.640 -0.000 0.000 0.248 450 D C 0.829 177.130 176.300 0.001 0.000 1.291 450 D CA -0.614 53.387 54.000 0.002 0.000 0.840 450 D CB -0.108 40.694 40.800 0.004 0.000 1.044 450 D HN 0.504 nan 8.370 nan 0.000 0.484 451 G N 0.402 109.202 108.800 -0.000 0.000 2.583 451 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.275 451 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.275 451 G C 0.830 175.731 174.900 0.001 0.000 1.342 451 G CA -0.536 44.565 45.100 0.002 0.000 1.030 451 G HN 0.290 nan 8.290 nan 0.000 0.520 452 R N -0.623 119.880 120.500 0.006 0.000 2.073 452 R HA 0.198 4.538 4.340 -0.000 0.000 0.229 452 R C 1.201 177.499 176.300 -0.003 0.000 1.120 452 R CA 1.275 57.378 56.100 0.004 0.000 0.967 452 R CB -0.694 29.612 30.300 0.011 0.000 0.862 452 R HN 1.454 nan 8.270 nan 0.000 0.436 453 G N 0.437 109.235 108.800 -0.004 0.000 2.722 453 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.686 453 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.686 453 G C -0.466 174.421 174.900 -0.021 0.000 1.282 453 G CA -0.294 44.797 45.100 -0.015 0.000 0.817 453 G HN 0.265 nan 8.290 nan 0.000 0.605 454 I N 1.135 121.686 120.570 -0.033 0.000 2.519 454 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 454 I C 0.297 176.394 176.117 -0.034 0.000 1.047 454 I CA -0.417 60.860 61.300 -0.038 0.000 1.381 454 I CB 1.229 39.195 38.000 -0.057 0.000 1.417 454 I HN 0.502 nan 8.210 nan 0.000 0.540 455 D N 5.476 125.862 120.400 -0.024 0.000 2.313 455 D HA 0.129 4.769 4.640 -0.000 0.000 0.239 455 D C 0.676 176.969 176.300 -0.010 0.000 1.142 455 D CA -0.269 53.722 54.000 -0.015 0.000 0.847 455 D CB 1.208 42.004 40.800 -0.007 0.000 1.082 455 D HN 0.435 nan 8.370 nan 0.000 0.480 456 K N 2.575 122.964 120.400 -0.019 0.000 2.097 456 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 456 K C 1.374 177.981 176.600 0.011 0.000 1.050 456 K CA 0.761 57.037 56.287 -0.018 0.000 0.938 456 K CB 0.319 32.793 32.500 -0.043 0.000 0.718 456 K HN 0.253 nan 8.250 nan 0.000 0.442 457 E N 1.961 122.167 120.200 0.011 0.000 2.152 457 E HA -0.148 4.201 4.350 -0.000 0.000 0.192 457 E C 1.799 178.423 176.600 0.040 0.000 0.983 457 E CA 1.228 57.642 56.400 0.024 0.000 0.818 457 E CB 0.079 29.787 29.700 0.013 0.000 0.758 457 E HN 0.200 nan 8.360 nan 0.000 0.467 458 K N -0.216 120.204 120.400 0.035 0.000 2.147 458 K HA -0.125 4.194 4.320 -0.000 0.000 0.205 458 K C 1.857 178.501 176.600 0.073 0.000 1.049 458 K CA 1.195 57.506 56.287 0.040 0.000 0.936 458 K CB -0.180 32.336 32.500 0.025 0.000 0.722 458 K HN 0.098 nan 8.250 nan 0.000 0.446 459 I N 1.730 122.363 120.570 0.104 0.000 2.142 459 I HA -0.263 3.906 4.170 -0.000 0.000 0.240 459 I C 2.059 178.316 176.117 0.234 0.000 1.078 459 I CA 1.269 62.692 61.300 0.206 0.000 1.343 459 I CB -0.172 37.956 38.000 0.212 0.000 1.046 459 I HN 0.214 nan 8.210 nan 0.000 0.405 460 I N -0.344 120.341 120.570 0.191 0.000 2.248 460 I HA -0.373 3.797 4.170 -0.000 0.000 0.248 460 I C 2.628 178.806 176.117 0.101 0.000 1.107 460 I CA 1.304 62.710 61.300 0.177 0.000 1.373 460 I CB -0.465 37.606 38.000 0.120 0.000 1.055 460 I HN 0.216 nan 8.210 nan 0.000 0.418 461 R N 0.726 121.268 120.500 0.070 0.000 2.120 461 R HA -0.159 4.180 4.340 -0.000 0.000 0.234 461 R C 2.163 178.469 176.300 0.010 0.000 1.123 461 R CA 1.362 57.482 56.100 0.033 0.000 0.975 461 R CB 0.071 30.386 30.300 0.025 0.000 0.866 461 R HN 0.345 nan 8.270 nan 0.000 0.446 462 K N -1.278 119.131 120.400 0.015 0.000 2.202 462 K HA 0.123 4.443 4.320 -0.000 0.000 0.201 462 K C 1.826 178.338 176.600 -0.148 0.000 1.051 462 K CA 0.669 56.924 56.287 -0.054 0.000 0.977 462 K CB 0.334 32.810 32.500 -0.039 0.000 0.792 462 K HN 0.070 nan 8.250 nan 0.000 0.469 463 A N 1.262 124.025 122.820 -0.094 0.000 2.067 463 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 463 A C 1.873 179.377 177.584 -0.133 0.000 1.158 463 A CA 1.010 52.914 52.037 -0.223 0.000 0.661 463 A CB -0.185 18.845 19.000 0.049 0.000 0.801 463 A HN 0.088 nan 8.150 nan 0.000 0.452 464 I N -0.427 120.122 120.570 -0.036 0.000 2.585 464 I HA -0.022 4.148 4.170 -0.000 0.000 0.254 464 I C 1.497 177.586 176.117 -0.048 0.000 1.129 464 I CA 0.848 62.136 61.300 -0.019 0.000 1.455 464 I CB -1.027 36.985 38.000 0.021 0.000 1.111 464 I HN 0.381 nan 8.210 nan 0.000 0.433 465 E N 0.877 121.042 120.200 -0.058 0.000 2.405 465 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 465 E C 0.815 177.361 176.600 -0.089 0.000 1.149 465 E CA 0.335 56.698 56.400 -0.061 0.000 0.933 465 E CB 0.132 29.799 29.700 -0.054 0.000 1.028 465 E HN 0.377 nan 8.360 nan 0.000 0.487 466 K N -2.187 118.146 120.400 -0.112 0.000 2.613 466 K HA 0.111 4.431 4.320 -0.000 0.000 0.209 466 K C 0.602 177.127 176.600 -0.124 0.000 1.556 466 K CA 0.347 56.553 56.287 -0.135 0.000 1.017 466 K CB 1.604 33.978 32.500 -0.209 0.000 1.291 466 K HN 0.126 nan 8.250 nan 0.000 0.629 467 G N 1.916 110.653 108.800 -0.104 0.000 2.147 467 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 467 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 467 G C 0.396 175.253 174.900 -0.072 0.000 1.005 467 G CA -0.037 45.019 45.100 -0.074 0.000 0.713 467 G HN 0.121 nan 8.290 nan 0.000 0.515 468 L N -0.526 120.627 121.223 -0.117 0.000 2.554 468 L HA 0.585 4.925 4.340 -0.000 0.000 0.226 468 L C 1.233 178.110 176.870 0.012 0.000 1.137 468 L CA 0.695 55.476 54.840 -0.098 0.000 0.863 468 L CB -0.347 41.563 42.059 -0.248 0.000 0.985 468 L HN 0.554 nan 8.230 nan 0.000 0.451 469 I N -2.393 118.199 120.570 0.037 0.000 3.066 469 I HA 0.224 4.393 4.170 -0.000 0.000 0.307 469 I C -1.068 175.086 176.117 0.062 0.000 1.366 469 I CA -0.707 60.654 61.300 0.102 0.000 0.972 469 I CB 2.423 40.554 38.000 0.218 0.000 1.307 469 I HN -0.257 nan 8.210 nan 0.000 0.470 470 D N 1.491 121.927 120.400 0.059 0.000 2.592 470 D HA 0.325 4.965 4.640 -0.000 0.000 0.259 470 D C 0.620 176.946 176.300 0.043 0.000 1.144 470 D CA -0.314 53.709 54.000 0.039 0.000 1.080 470 D CB 1.209 42.025 40.800 0.027 0.000 1.225 470 D HN 0.494 nan 8.370 nan 0.000 0.619 471 E N -0.247 119.971 120.200 0.029 0.000 2.013 471 E HA -0.208 4.142 4.350 -0.000 0.000 0.202 471 E C 1.857 178.474 176.600 0.028 0.000 1.018 471 E CA 1.871 58.287 56.400 0.027 0.000 0.834 471 E CB -0.347 29.364 29.700 0.018 0.000 0.770 471 E HN 0.412 nan 8.360 nan 0.000 0.459 472 S N 1.815 117.529 115.700 0.023 0.000 2.378 472 S HA -0.291 4.179 4.470 -0.000 0.000 0.229 472 S C 1.911 176.526 174.600 0.025 0.000 1.052 472 S CA 1.733 59.945 58.200 0.020 0.000 1.084 472 S CB -0.423 62.787 63.200 0.017 0.000 0.950 472 S HN 0.030 nan 8.310 nan 0.000 0.440 473 K N 2.170 122.591 120.400 0.035 0.000 2.000 473 K HA -0.068 4.252 4.320 -0.000 0.000 0.218 473 K C 2.351 178.969 176.600 0.031 0.000 1.053 473 K CA 1.616 57.926 56.287 0.039 0.000 0.946 473 K CB -1.365 31.172 32.500 0.062 0.000 0.723 473 K HN 0.402 nan 8.250 nan 0.000 0.446 474 A N 0.255 123.102 122.820 0.044 0.000 2.004 474 A HA -0.350 3.970 4.320 -0.000 0.000 0.229 474 A C 2.122 179.709 177.584 0.005 0.000 1.455 474 A CA 2.796 54.852 52.037 0.032 0.000 0.709 474 A CB -1.456 17.570 19.000 0.043 0.000 0.835 474 A HN 0.494 nan 8.150 nan 0.000 0.514 475 A N -2.280 120.543 122.820 0.006 0.000 2.261 475 A HA 0.324 4.643 4.320 -0.000 0.000 0.208 475 A C 1.438 179.017 177.584 -0.009 0.000 1.223 475 A CA 1.509 53.544 52.037 -0.003 0.000 0.833 475 A CB -0.495 18.505 19.000 0.001 0.000 0.830 475 A HN 0.489 nan 8.150 nan 0.000 0.483 476 T N -0.716 113.830 114.554 -0.012 0.000 3.058 476 T HA 0.293 4.643 4.350 -0.000 0.000 0.278 476 T C 0.197 174.875 174.700 -0.036 0.000 0.974 476 T CA -0.293 61.796 62.100 -0.018 0.000 0.893 476 T CB -0.030 68.834 68.868 -0.007 0.000 1.138 476 T HN 0.244 nan 8.240 nan 0.000 0.529 477 L N 4.022 125.213 121.223 -0.054 0.000 2.363 477 L HA 0.336 4.676 4.340 -0.000 0.000 0.286 477 L C 0.827 177.637 176.870 -0.100 0.000 1.106 477 L CA -0.613 54.166 54.840 -0.102 0.000 0.859 477 L CB 0.265 42.231 42.059 -0.155 0.000 1.223 477 L HN 0.265 nan 8.230 nan 0.000 0.446 478 S N 0.665 116.311 115.700 -0.091 0.000 2.573 478 S HA -0.016 4.454 4.470 -0.000 0.000 0.277 478 S C 0.931 175.468 174.600 -0.104 0.000 1.346 478 S CA -0.769 57.383 58.200 -0.079 0.000 1.034 478 S CB 0.863 64.024 63.200 -0.064 0.000 0.879 478 S HN 0.581 nan 8.310 nan 0.000 0.528 479 D N 1.132 121.480 120.400 -0.087 0.000 2.191 479 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 479 D C 1.788 178.011 176.300 -0.127 0.000 1.003 479 D CA 2.034 55.976 54.000 -0.097 0.000 0.867 479 D CB -0.302 40.455 40.800 -0.072 0.000 0.926 479 D HN 0.779 nan 8.370 nan 0.000 0.450 480 Q N 1.191 120.923 119.800 -0.113 0.000 1.967 480 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 480 Q C 1.862 177.754 176.000 -0.180 0.000 0.985 480 Q CA 1.756 57.486 55.803 -0.121 0.000 0.839 480 Q CB -0.310 28.380 28.738 -0.079 0.000 0.906 480 Q HN 0.326 nan 8.270 nan 0.000 0.423 481 E N -0.099 119.992 120.200 -0.182 0.000 2.130 481 E HA -0.204 4.145 4.350 -0.000 0.000 0.196 481 E C 2.027 178.334 176.600 -0.489 0.000 0.998 481 E CA 1.427 57.666 56.400 -0.268 0.000 0.806 481 E CB -0.353 29.216 29.700 -0.220 0.000 0.738 481 E HN 0.491 nan 8.360 nan 0.000 0.459 482 I N 0.640 120.965 120.570 -0.409 0.000 2.493 482 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 482 I C 2.244 178.107 176.117 -0.423 0.000 1.160 482 I CA 0.858 61.875 61.300 -0.472 0.000 1.445 482 I CB -0.118 37.743 38.000 -0.232 0.000 1.086 482 I HN 0.121 nan 8.210 nan 0.000 0.433 483 L N -0.008 121.009 121.223 -0.343 0.000 2.202 483 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 483 L C 2.092 178.684 176.870 -0.464 0.000 1.083 483 L CA 0.468 55.107 54.840 -0.334 0.000 0.790 483 L CB -0.468 41.427 42.059 -0.273 0.000 0.942 483 L HN 0.227 nan 8.230 nan 0.000 0.452 484 N N 0.331 118.767 118.700 -0.441 0.000 2.405 484 N HA -0.227 4.513 4.740 -0.000 0.000 0.189 484 N C 1.739 177.064 175.510 -0.310 0.000 1.021 484 N CA 1.356 54.135 53.050 -0.452 0.000 0.891 484 N CB -0.197 38.223 38.487 -0.112 0.000 0.955 484 N HN 0.372 nan 8.380 nan 0.000 0.443 485 F N 0.734 120.400 119.950 -0.473 0.000 2.126 485 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 485 F C 1.653 176.753 175.800 -1.167 0.000 1.096 485 F CA 0.247 57.823 58.000 -0.706 0.000 1.255 485 F CB 0.096 38.639 39.000 -0.761 0.000 0.997 485 F HN 0.032 nan 8.300 nan 0.000 0.479 486 L N -0.929 119.809 121.223 -0.809 0.000 2.642 486 L HA -0.188 4.152 4.340 -0.000 0.000 0.236 486 L C 1.731 178.517 176.870 -0.140 0.000 1.169 486 L CA 1.368 55.866 54.840 -0.569 0.000 0.851 486 L CB -2.226 39.620 42.059 -0.356 0.000 0.968 486 L HN 0.253 nan 8.230 nan 0.000 0.453 487 F N -0.256 119.617 119.950 -0.127 0.000 2.456 487 F HA -0.005 4.521 4.527 -0.000 0.000 0.298 487 F C 1.288 177.110 175.800 0.037 0.000 1.104 487 F CA -0.506 57.483 58.000 -0.019 0.000 1.435 487 F CB 0.427 39.425 39.000 -0.003 0.000 1.078 487 F HN -0.202 nan 8.300 nan 0.000 0.546 488 V N 2.722 122.786 119.914 0.250 0.000 2.493 488 V HA -0.024 4.096 4.120 -0.000 0.000 0.292 488 V C -2.092 174.147 176.094 0.241 0.000 1.016 488 V CA -1.310 61.148 62.300 0.263 0.000 1.097 488 V CB 0.006 32.061 31.823 0.386 0.000 0.947 488 V HN -0.143 nan 8.190 nan 0.000 0.479 489 P HA 0.191 nan 4.420 nan 0.000 0.262 489 P C 0.933 178.298 177.300 0.107 0.000 1.199 489 P CA 1.498 64.668 63.100 0.118 0.000 0.763 489 P CB 0.544 32.291 31.700 0.079 0.000 0.790 490 G N 2.741 111.604 108.800 0.104 0.000 2.176 490 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.253 490 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.253 490 G C 0.838 175.771 174.900 0.054 0.000 0.979 490 G CA 0.066 45.202 45.100 0.060 0.000 0.641 490 G HN 0.473 nan 8.290 nan 0.000 0.530 491 F N 2.746 122.690 119.950 -0.009 0.000 2.069 491 F HA 0.040 4.567 4.527 -0.000 0.000 0.298 491 F C 2.188 177.971 175.800 -0.028 0.000 1.113 491 F CA 2.150 60.128 58.000 -0.036 0.000 1.214 491 F CB -0.189 38.799 39.000 -0.021 0.000 0.978 491 F HN 0.426 nan 8.300 nan 0.000 0.474 492 S N 0.351 116.193 115.700 0.236 0.000 2.429 492 S HA 0.292 4.761 4.470 -0.000 0.000 0.292 492 S C 0.357 174.968 174.600 0.019 0.000 1.183 492 S CA 0.045 58.316 58.200 0.119 0.000 1.088 492 S CB 0.330 63.598 63.200 0.112 0.000 1.018 492 S HN 0.476 nan 8.310 nan 0.000 0.511 493 T N 1.988 116.514 114.554 -0.047 0.000 3.284 493 T HA 0.254 4.604 4.350 -0.000 0.000 0.249 493 T C 1.080 175.762 174.700 -0.029 0.000 0.944 493 T CA -0.316 61.755 62.100 -0.048 0.000 0.919 493 T CB -0.271 68.544 68.868 -0.087 0.000 1.089 493 T HN 0.680 nan 8.240 nan 0.000 0.576 494 K N 0.704 121.098 120.400 -0.009 0.000 2.020 494 K HA 0.046 4.365 4.320 -0.000 0.000 0.206 494 K C 0.187 176.787 176.600 -0.000 0.000 1.038 494 K CA 0.509 56.792 56.287 -0.006 0.000 0.947 494 K CB 0.197 32.697 32.500 -0.000 0.000 0.744 494 K HN 0.535 nan 8.250 nan 0.000 0.442 495 E N 0.236 120.442 120.200 0.011 0.000 2.344 495 E HA 0.090 4.440 4.350 -0.000 0.000 0.270 495 E C 0.323 176.928 176.600 0.008 0.000 1.021 495 E CA 0.342 56.751 56.400 0.014 0.000 0.887 495 E CB 1.401 31.116 29.700 0.026 0.000 0.997 495 E HN 0.407 nan 8.360 nan 0.000 0.429 496 K N 0.946 121.348 120.400 0.004 0.000 2.963 496 K HA -0.025 4.295 4.320 -0.000 0.000 0.194 496 K C 1.404 178.003 176.600 -0.002 0.000 2.210 496 K CA 0.584 56.870 56.287 -0.001 0.000 1.462 496 K CB -0.854 31.641 32.500 -0.009 0.000 2.492 496 K HN 0.281 nan 8.250 nan 0.000 0.563 497 V N -0.475 119.438 119.914 -0.003 0.000 2.379 497 V HA 0.121 4.241 4.120 -0.000 0.000 0.243 497 V C 1.799 177.893 176.094 -0.000 0.000 1.035 497 V CA 2.289 64.588 62.300 -0.003 0.000 1.035 497 V CB 0.588 32.408 31.823 -0.005 0.000 0.673 497 V HN 0.738 nan 8.190 nan 0.000 0.457 498 S N -1.092 114.609 115.700 0.002 0.000 2.786 498 S HA 0.128 4.598 4.470 -0.000 0.000 0.269 498 S C 1.153 175.756 174.600 0.005 0.000 1.040 498 S CA 0.115 58.316 58.200 0.003 0.000 1.099 498 S CB -0.111 63.090 63.200 0.002 0.000 0.936 498 S HN 0.428 nan 8.310 nan 0.000 0.450 499 E N 2.977 123.180 120.200 0.006 0.000 2.533 499 E HA 0.043 4.393 4.350 -0.000 0.000 0.201 499 E C 0.274 176.881 176.600 0.011 0.000 1.097 499 E CA 0.136 56.541 56.400 0.009 0.000 0.887 499 E CB -0.624 29.081 29.700 0.009 0.000 0.855 499 E HN 0.620 nan 8.360 nan 0.000 0.540 500 V N 0.705 120.625 119.914 0.010 0.000 2.377 500 V HA 0.099 4.219 4.120 -0.000 0.000 0.254 500 V C 0.451 176.553 176.094 0.012 0.000 1.060 500 V CA -0.766 61.541 62.300 0.012 0.000 1.068 500 V CB -0.392 31.436 31.823 0.009 0.000 1.113 500 V HN 0.120 nan 8.190 nan 0.000 0.484 501 S N 3.544 119.252 115.700 0.015 0.000 2.565 501 S HA 0.412 4.882 4.470 -0.000 0.000 0.276 501 S C 1.608 176.214 174.600 0.011 0.000 1.326 501 S CA -0.020 58.188 58.200 0.012 0.000 1.045 501 S CB 1.335 64.544 63.200 0.015 0.000 0.918 501 S HN 1.220 nan 8.310 nan 0.000 0.505 502 G N 2.197 111.001 108.800 0.008 0.000 2.626 502 G HA2 -0.044 3.915 3.960 -0.000 0.000 0.224 502 G HA3 -0.044 3.915 3.960 -0.000 0.000 0.224 502 G C 0.793 175.697 174.900 0.005 0.000 1.095 502 G CA 1.263 46.367 45.100 0.006 0.000 0.738 502 G HN 1.198 nan 8.290 nan 0.000 0.600 503 R N -1.122 119.381 120.500 0.005 0.000 3.173 503 R HA 0.902 5.242 4.340 -0.000 0.000 0.225 503 R C 0.634 176.936 176.300 0.004 0.000 1.587 503 R CA 0.607 56.708 56.100 0.001 0.000 1.033 503 R CB -0.041 30.256 30.300 -0.005 0.000 1.804 503 R HN 1.887 nan 8.270 nan 0.000 0.526 504 G N -2.666 106.129 108.800 -0.008 0.000 2.353 504 G HA2 0.405 4.365 3.960 -0.000 0.000 0.424 504 G HA3 0.405 4.365 3.960 -0.000 0.000 0.424 504 G C -1.642 173.238 174.900 -0.033 0.000 1.320 504 G CA 0.027 45.124 45.100 -0.006 0.000 0.995 504 G HN 1.566 nan 8.290 nan 0.000 0.580 505 V N 1.115 121.011 119.914 -0.030 0.000 2.614 505 V HA 0.606 4.726 4.120 -0.000 0.000 0.281 505 V C 0.940 177.095 176.094 0.101 0.000 1.031 505 V CA 0.182 62.455 62.300 -0.045 0.000 0.899 505 V CB 1.206 32.868 31.823 -0.268 0.000 1.037 505 V HN 1.960 nan 8.190 nan 0.000 0.456 506 G N 3.470 112.333 108.800 0.105 0.000 2.474 506 G HA2 0.179 4.138 3.960 -0.000 0.000 0.233 506 G HA3 0.179 4.138 3.960 -0.000 0.000 0.233 506 G C 0.692 175.715 174.900 0.205 0.000 1.278 506 G CA -0.216 44.973 45.100 0.150 0.000 0.861 506 G HN 0.743 nan 8.290 nan 0.000 0.567 507 M N 0.848 120.589 119.600 0.235 0.000 2.763 507 M HA -0.006 4.474 4.480 -0.000 0.000 0.244 507 M C 1.565 178.017 176.300 0.254 0.000 1.065 507 M CA 0.662 56.118 55.300 0.259 0.000 1.070 507 M CB -0.114 32.610 32.600 0.206 0.000 1.494 507 M HN 0.656 nan 8.290 nan 0.000 0.546 508 D N -1.293 119.212 120.400 0.176 0.000 2.301 508 D HA -0.052 4.588 4.640 -0.000 0.000 0.206 508 D C 1.969 178.276 176.300 0.011 0.000 0.979 508 D CA 1.070 55.112 54.000 0.070 0.000 0.874 508 D CB 0.100 40.949 40.800 0.081 0.000 0.968 508 D HN 0.278 nan 8.370 nan 0.000 0.510 509 V N -0.651 119.294 119.914 0.053 0.000 2.594 509 V HA -0.134 3.986 4.120 -0.000 0.000 0.253 509 V C 1.966 178.072 176.094 0.020 0.000 1.069 509 V CA 1.519 63.835 62.300 0.027 0.000 1.082 509 V CB -0.684 31.153 31.823 0.024 0.000 0.680 509 V HN 0.065 nan 8.190 nan 0.000 0.469 510 V N 0.185 120.130 119.914 0.052 0.000 2.788 510 V HA -0.038 4.082 4.120 -0.000 0.000 0.251 510 V C 2.525 178.571 176.094 -0.080 0.000 1.068 510 V CA 2.069 64.392 62.300 0.039 0.000 1.090 510 V CB -0.678 31.219 31.823 0.123 0.000 0.710 510 V HN 0.644 nan 8.190 nan 0.000 0.467 511 K N 0.659 120.940 120.400 -0.199 0.000 2.426 511 K HA 0.018 4.337 4.320 -0.000 0.000 0.193 511 K C 1.838 178.308 176.600 -0.216 0.000 1.028 511 K CA 0.950 57.002 56.287 -0.391 0.000 1.047 511 K CB -0.157 31.856 32.500 -0.812 0.000 0.821 511 K HN 0.610 nan 8.250 nan 0.000 0.513 512 N N 0.135 118.763 118.700 -0.119 0.000 2.240 512 N HA -0.064 4.676 4.740 -0.000 0.000 0.187 512 N C 1.782 177.260 175.510 -0.053 0.000 1.042 512 N CA 1.136 54.145 53.050 -0.069 0.000 0.861 512 N CB -0.668 37.799 38.487 -0.033 0.000 1.026 512 N HN -0.017 nan 8.380 nan 0.000 0.441 513 V N 0.489 120.384 119.914 -0.032 0.000 2.546 513 V HA -0.153 3.967 4.120 -0.000 0.000 0.254 513 V C 2.385 178.456 176.094 -0.038 0.000 1.076 513 V CA 1.599 63.891 62.300 -0.014 0.000 1.087 513 V CB -0.309 31.522 31.823 0.013 0.000 0.674 513 V HN 0.485 nan 8.190 nan 0.000 0.470 514 V N -0.850 119.021 119.914 -0.072 0.000 2.535 514 V HA -0.041 4.079 4.120 -0.000 0.000 0.246 514 V C 2.395 178.421 176.094 -0.113 0.000 1.045 514 V CA 1.441 63.680 62.300 -0.101 0.000 1.058 514 V CB 0.014 31.764 31.823 -0.121 0.000 0.689 514 V HN 0.482 nan 8.190 nan 0.000 0.461 515 E N -0.172 119.963 120.200 -0.108 0.000 2.371 515 E HA 0.002 4.351 4.350 -0.000 0.000 0.194 515 E C 2.290 178.855 176.600 -0.059 0.000 1.012 515 E CA 0.748 57.093 56.400 -0.091 0.000 0.860 515 E CB 0.175 29.819 29.700 -0.094 0.000 0.811 515 E HN 0.547 nan 8.360 nan 0.000 0.502 516 S N 0.433 116.105 115.700 -0.046 0.000 2.453 516 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 516 S C 1.750 176.340 174.600 -0.017 0.000 1.005 516 S CA 0.431 58.620 58.200 -0.017 0.000 0.949 516 S CB 0.107 63.307 63.200 0.001 0.000 0.774 516 S HN 0.223 nan 8.310 nan 0.000 0.510 517 L N 0.817 122.004 121.223 -0.060 0.000 2.640 517 L HA 0.330 4.670 4.340 -0.000 0.000 0.230 517 L C 0.092 176.870 176.870 -0.152 0.000 1.123 517 L CA -0.025 54.747 54.840 -0.113 0.000 0.900 517 L CB -0.576 41.349 42.059 -0.223 0.000 1.146 517 L HN 0.277 nan 8.230 nan 0.000 0.484 518 N N -0.559 118.080 118.700 -0.101 0.000 2.829 518 N HA -0.135 4.605 4.740 -0.000 0.000 0.250 518 N C 0.641 176.080 175.510 -0.119 0.000 1.090 518 N CA 0.130 53.128 53.050 -0.087 0.000 0.781 518 N CB -1.022 37.431 38.487 -0.056 0.000 1.124 518 N HN 0.517 nan 8.380 nan 0.000 0.559 519 G N 0.214 108.927 108.800 -0.144 0.000 2.547 519 G HA2 0.614 4.574 3.960 -0.000 0.000 0.291 519 G HA3 0.614 4.574 3.960 -0.000 0.000 0.291 519 G C -0.297 174.543 174.900 -0.100 0.000 1.211 519 G CA 0.291 45.307 45.100 -0.140 0.000 0.950 519 G HN 0.243 nan 8.290 nan 0.000 0.504 520 S N -0.915 114.739 115.700 -0.076 0.000 2.619 520 S HA 0.569 5.039 4.470 -0.000 0.000 0.280 520 S C -1.007 173.584 174.600 -0.015 0.000 1.150 520 S CA -0.795 57.376 58.200 -0.048 0.000 0.978 520 S CB 1.275 64.460 63.200 -0.026 0.000 1.041 520 S HN 0.868 nan 8.310 nan 0.000 0.485 521 I N 3.745 124.323 120.570 0.013 0.000 2.530 521 I HA 0.758 4.928 4.170 -0.000 0.000 0.297 521 I C -0.655 175.576 176.117 0.190 0.000 1.011 521 I CA -0.281 61.080 61.300 0.101 0.000 1.107 521 I CB 2.087 40.172 38.000 0.142 0.000 1.285 521 I HN 0.875 nan 8.210 nan 0.000 0.436 522 S N 7.177 122.950 115.700 0.123 0.000 2.600 522 S HA 0.730 5.200 4.470 -0.000 0.000 0.300 522 S C -0.685 173.931 174.600 0.027 0.000 1.087 522 S CA -0.796 57.447 58.200 0.072 0.000 0.965 522 S CB 2.033 65.252 63.200 0.031 0.000 1.089 522 S HN 0.522 nan 8.310 nan 0.000 0.496 523 I N 1.131 121.676 120.570 -0.042 0.000 2.512 523 I HA 0.377 4.546 4.170 -0.000 0.000 0.287 523 I C -1.048 175.022 176.117 -0.079 0.000 1.069 523 I CA -0.394 60.859 61.300 -0.077 0.000 1.056 523 I CB 2.157 40.061 38.000 -0.160 0.000 1.229 523 I HN 0.663 nan 8.210 nan 0.000 0.429 524 E N 4.221 124.388 120.200 -0.056 0.000 2.182 524 E HA 0.521 4.871 4.350 -0.000 0.000 0.258 524 E C -1.078 175.495 176.600 -0.046 0.000 0.879 524 E CA -0.252 56.119 56.400 -0.049 0.000 0.754 524 E CB 2.307 31.987 29.700 -0.033 0.000 1.162 524 E HN 0.424 nan 8.360 nan 0.000 0.419 525 S N 2.584 118.253 115.700 -0.052 0.000 2.709 525 S HA 0.569 5.039 4.470 -0.000 0.000 0.302 525 S C -1.407 173.172 174.600 -0.037 0.000 1.127 525 S CA -0.623 57.550 58.200 -0.044 0.000 0.905 525 S CB 1.433 64.602 63.200 -0.052 0.000 1.151 525 S HN 0.529 nan 8.310 nan 0.000 0.510 526 E N 1.441 121.624 120.200 -0.029 0.000 2.454 526 E HA 0.162 4.512 4.350 -0.000 0.000 0.315 526 E C -1.504 175.085 176.600 -0.018 0.000 0.907 526 E CA -0.410 55.976 56.400 -0.023 0.000 0.797 526 E CB 0.549 30.237 29.700 -0.019 0.000 1.396 526 E HN 0.555 nan 8.360 nan 0.000 0.389 527 K N 3.783 124.172 120.400 -0.017 0.000 2.510 527 K HA -0.174 4.146 4.320 -0.000 0.000 0.272 527 K C -0.084 176.510 176.600 -0.010 0.000 1.025 527 K CA 1.227 57.506 56.287 -0.013 0.000 1.134 527 K CB 0.056 32.549 32.500 -0.011 0.000 0.827 527 K HN 0.631 nan 8.250 nan 0.000 0.485 528 D N 1.162 121.557 120.400 -0.007 0.000 3.006 528 D HA -0.220 4.420 4.640 -0.000 0.000 0.208 528 D C 0.786 177.084 176.300 -0.004 0.000 1.116 528 D CA 1.441 55.438 54.000 -0.004 0.000 0.998 528 D CB -0.131 40.666 40.800 -0.004 0.000 1.124 528 D HN 0.578 nan 8.370 nan 0.000 0.413 529 K N 0.093 120.490 120.400 -0.007 0.000 2.214 529 K HA 0.326 4.646 4.320 -0.000 0.000 0.201 529 K C 1.375 177.971 176.600 -0.006 0.000 1.049 529 K CA 1.331 57.614 56.287 -0.006 0.000 0.978 529 K CB 1.129 33.624 32.500 -0.008 0.000 0.842 529 K HN 0.354 nan 8.250 nan 0.000 0.474 530 G N -0.019 108.776 108.800 -0.008 0.000 2.339 530 G HA2 0.037 3.997 3.960 -0.000 0.000 0.275 530 G HA3 0.037 3.997 3.960 -0.000 0.000 0.275 530 G C -1.506 173.385 174.900 -0.015 0.000 1.323 530 G CA -0.783 44.312 45.100 -0.009 0.000 0.927 530 G HN -0.056 nan 8.290 nan 0.000 0.486 531 T N 0.194 114.738 114.554 -0.016 0.000 3.032 531 T HA 0.612 4.961 4.350 -0.000 0.000 0.312 531 T C -0.822 173.864 174.700 -0.022 0.000 1.078 531 T CA -0.675 61.411 62.100 -0.024 0.000 1.028 531 T CB 2.125 70.975 68.868 -0.030 0.000 1.091 531 T HN 0.654 nan 8.240 nan 0.000 0.457 532 K N 2.787 123.173 120.400 -0.023 0.000 2.394 532 K HA 0.637 4.957 4.320 -0.000 0.000 0.260 532 K C -1.331 175.260 176.600 -0.016 0.000 0.967 532 K CA -0.616 55.661 56.287 -0.016 0.000 0.855 532 K CB 1.044 33.538 32.500 -0.010 0.000 1.101 532 K HN 0.416 nan 8.250 nan 0.000 0.433 533 V N 3.809 123.717 119.914 -0.011 0.000 2.384 533 V HA 0.305 4.425 4.120 -0.000 0.000 0.287 533 V C -0.105 176.000 176.094 0.018 0.000 1.020 533 V CA -0.618 61.683 62.300 0.001 0.000 0.850 533 V CB 1.607 33.430 31.823 0.000 0.000 0.987 533 V HN 0.814 nan 8.190 nan 0.000 0.436 534 T N 5.879 120.450 114.554 0.029 0.000 2.943 534 T HA 0.713 5.063 4.350 -0.000 0.000 0.284 534 T C -0.223 174.503 174.700 0.045 0.000 1.015 534 T CA -0.340 61.781 62.100 0.035 0.000 1.042 534 T CB 1.426 70.312 68.868 0.029 0.000 1.055 534 T HN 0.445 nan 8.240 nan 0.000 0.500 535 I N 1.984 122.577 120.570 0.039 0.000 2.595 535 I HA 0.302 4.472 4.170 -0.000 0.000 0.276 535 I C -0.119 176.005 176.117 0.012 0.000 1.109 535 I CA -0.616 60.699 61.300 0.025 0.000 1.084 535 I CB 1.305 39.322 38.000 0.028 0.000 1.206 535 I HN 0.377 nan 8.210 nan 0.000 0.486 536 R N 5.112 125.612 120.500 -0.001 0.000 2.298 536 R HA 0.588 4.928 4.340 -0.000 0.000 0.310 536 R C -1.408 174.865 176.300 -0.047 0.000 1.068 536 R CA -0.212 55.882 56.100 -0.010 0.000 0.957 536 R CB 0.736 31.032 30.300 -0.007 0.000 1.003 536 R HN 0.381 nan 8.270 nan 0.000 0.454 537 L N 6.572 127.763 121.223 -0.052 0.000 2.323 537 L HA 0.623 4.963 4.340 -0.000 0.000 0.265 537 L C -2.240 174.590 176.870 -0.066 0.000 1.012 537 L CA -2.389 52.378 54.840 -0.122 0.000 0.820 537 L CB 2.164 44.104 42.059 -0.199 0.000 1.334 537 L HN 0.663 nan 8.230 nan 0.000 0.427 538 P HA 0.522 nan 4.420 nan 0.000 0.292 538 P C -0.757 176.638 177.300 0.159 0.000 1.287 538 P CA -0.239 62.873 63.100 0.020 0.000 0.800 538 P CB 1.749 33.453 31.700 0.008 0.000 0.945 539 L N 0.000 121.302 121.223 0.132 0.000 2.949 539 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 539 L CA 0.000 54.937 54.840 0.161 0.000 0.813 539 L CB 0.000 42.212 42.059 0.256 0.000 0.961 539 L HN 0.000 nan 8.230 nan 0.000 0.502