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 2p1j_1_B DATA FIRST_RESID 357 DATA SEQUENCE TFVVLDFETT GLDPQVDEII EIGAVKIQGG QIVDEYHTLI KPSREISRKS DATA SEQUENCE SEITGITQEM LENKRSIEEV LPEFLGFLED SIIVAHNANF DYRFLRLWIK DATA SEQUENCE KVMGLDWERP YIDTLALAKS LLKLRSYSLD SVVEKLGLGP FRHHRALDDA DATA SEQUENCE RVTAQVFLRF VEMMKKEGHH H 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 357 T HA 0.000 nan 4.350 nan 0.000 0.228 357 T C 0.000 174.365 174.700 -0.558 0.000 1.109 357 T CA 0.000 61.908 62.100 -0.319 0.000 1.349 357 T CB 0.000 68.778 68.868 -0.149 0.000 0.612 358 F N 1.108 121.066 119.950 0.014 0.000 2.551 358 F HA 0.770 5.297 4.527 0.000 0.000 0.316 358 F C -0.238 175.597 175.800 0.060 0.000 1.089 358 F CA -1.244 56.782 58.000 0.044 0.000 0.915 358 F CB 2.318 41.353 39.000 0.059 0.000 1.186 358 F HN 0.536 nan 8.300 nan 0.000 0.456 359 V N 3.466 123.542 119.914 0.270 0.000 2.384 359 V HA 0.458 4.578 4.120 0.000 0.000 0.287 359 V C -0.495 175.768 176.094 0.283 0.000 1.020 359 V CA -0.854 61.609 62.300 0.271 0.000 0.850 359 V CB 1.596 33.566 31.823 0.246 0.000 0.987 359 V HN 0.556 nan 8.190 nan 0.000 0.436 360 V N 6.618 126.684 119.914 0.254 0.000 2.407 360 V HA 0.479 4.599 4.120 0.000 0.000 0.278 360 V C -0.181 176.011 176.094 0.163 0.000 1.037 360 V CA -0.382 62.025 62.300 0.179 0.000 0.900 360 V CB 1.374 33.276 31.823 0.132 0.000 0.983 360 V HN 0.623 nan 8.190 nan 0.000 0.459 361 L N 4.148 125.421 121.223 0.084 0.000 2.354 361 L HA 0.747 5.087 4.340 0.000 0.000 0.269 361 L C -0.691 176.098 176.870 -0.135 0.000 1.005 361 L CA 0.126 54.960 54.840 -0.011 0.000 0.819 361 L CB 2.082 44.081 42.059 -0.101 0.000 1.311 361 L HN 0.733 nan 8.230 nan 0.000 0.423 362 D N 2.245 122.538 120.400 -0.178 0.000 2.966 362 D HA 0.279 4.919 4.640 0.000 0.000 0.222 362 D C -1.667 174.595 176.300 -0.063 0.000 1.292 362 D CA -0.238 53.663 54.000 -0.165 0.000 0.907 362 D CB 1.291 42.052 40.800 -0.065 0.000 1.621 362 D HN 0.078 nan 8.370 nan 0.000 0.557 363 F N 1.140 121.052 119.950 -0.063 0.000 2.470 363 F HA 0.439 4.966 4.527 0.000 0.000 0.329 363 F C 0.979 176.701 175.800 -0.129 0.000 1.072 363 F CA -0.749 57.165 58.000 -0.143 0.000 0.989 363 F CB 1.175 40.056 39.000 -0.199 0.000 1.193 363 F HN 0.100 nan 8.300 nan 0.000 0.481 364 E N 0.381 120.604 120.200 0.038 0.000 2.202 364 E HA 0.552 4.902 4.350 0.000 0.000 0.272 364 E C -0.797 175.694 176.600 -0.182 0.000 0.951 364 E CA -0.282 56.084 56.400 -0.056 0.000 0.813 364 E CB 2.222 31.882 29.700 -0.065 0.000 1.151 364 E HN 0.579 nan 8.360 nan 0.000 0.398 365 T N 0.470 114.920 114.554 -0.172 0.000 2.896 365 T HA 0.242 4.592 4.350 0.000 0.000 0.297 365 T C 0.726 175.353 174.700 -0.122 0.000 1.108 365 T CA -0.379 61.549 62.100 -0.286 0.000 1.004 365 T CB 1.597 70.202 68.868 -0.437 0.000 1.159 365 T HN 0.276 nan 8.240 nan 0.000 0.499 366 T N 1.136 115.640 114.554 -0.083 0.000 3.067 366 T HA 0.442 4.792 4.350 0.000 0.000 0.257 366 T C 0.612 175.360 174.700 0.081 0.000 1.105 366 T CA 0.924 63.026 62.100 0.003 0.000 1.104 366 T CB -0.191 68.683 68.868 0.010 0.000 0.925 366 T HN 0.889 nan 8.240 nan 0.000 0.498 367 G N -0.633 108.263 108.800 0.159 0.000 2.322 367 G HA2 0.308 4.268 3.960 0.000 0.000 0.295 367 G HA3 0.308 4.268 3.960 0.000 0.000 0.295 367 G C -0.176 174.959 174.900 0.392 0.000 1.369 367 G CA -0.855 44.375 45.100 0.216 0.000 0.821 367 G HN 0.119 nan 8.290 nan 0.000 0.536 368 L N -0.374 121.069 121.223 0.366 0.000 2.551 368 L HA 0.149 4.489 4.340 0.000 0.000 0.228 368 L C 0.693 177.782 176.870 0.365 0.000 1.153 368 L CA 0.587 55.730 54.840 0.505 0.000 0.851 368 L CB -0.107 42.166 42.059 0.357 0.000 0.959 368 L HN 0.423 nan 8.230 nan 0.000 0.451 369 D N 0.703 121.246 120.400 0.239 0.000 2.396 369 D HA 0.171 4.811 4.640 0.000 0.000 0.225 369 D C -1.894 174.287 176.300 -0.199 0.000 1.121 369 D CA -2.293 51.726 54.000 0.033 0.000 0.853 369 D CB 1.446 42.276 40.800 0.050 0.000 1.043 369 D HN -0.136 nan 8.370 nan 0.000 0.500 370 P HA 0.010 nan 4.420 nan 0.000 0.242 370 P C 0.753 177.759 177.300 -0.489 0.000 1.197 370 P CA 0.478 62.916 63.100 -1.103 0.000 0.765 370 P CB 0.470 31.495 31.700 -1.126 0.000 0.936 371 Q N -0.890 118.748 119.800 -0.271 0.000 2.036 371 Q HA -0.007 4.333 4.340 0.000 0.000 0.195 371 Q C 1.956 177.874 176.000 -0.136 0.000 0.971 371 Q CA 1.131 56.811 55.803 -0.204 0.000 0.826 371 Q CB -0.883 27.773 28.738 -0.138 0.000 0.896 371 Q HN 0.018 nan 8.270 nan 0.000 0.449 372 V N 0.675 120.571 119.914 -0.031 0.000 2.992 372 V HA 0.011 4.131 4.120 0.000 0.000 0.250 372 V C -0.391 175.817 176.094 0.191 0.000 1.090 372 V CA 0.939 63.269 62.300 0.049 0.000 1.101 372 V CB 0.102 31.948 31.823 0.039 0.000 0.743 372 V HN 0.515 nan 8.190 nan 0.000 0.468 373 D N -1.004 119.557 120.400 0.268 0.000 2.392 373 D HA 0.467 5.107 4.640 0.000 0.000 0.246 373 D C -0.523 176.105 176.300 0.546 0.000 1.013 373 D CA -0.718 53.492 54.000 0.350 0.000 0.993 373 D CB 1.081 42.032 40.800 0.252 0.000 1.219 373 D HN 0.371 nan 8.370 nan 0.000 0.538 374 E N -0.565 119.770 120.200 0.226 0.000 2.263 374 E HA 0.513 4.863 4.350 0.000 0.000 0.264 374 E C -0.478 175.884 176.600 -0.396 0.000 0.923 374 E CA -0.997 55.301 56.400 -0.170 0.000 0.802 374 E CB 2.277 31.820 29.700 -0.262 0.000 1.228 374 E HN 0.365 nan 8.360 nan 0.000 0.417 375 I N 3.165 123.304 120.570 -0.718 0.000 2.322 375 I HA 0.090 4.260 4.170 0.000 0.000 0.292 375 I C 1.117 176.917 176.117 -0.528 0.000 1.060 375 I CA 0.155 61.036 61.300 -0.698 0.000 1.309 375 I CB 0.241 37.692 38.000 -0.915 0.000 1.415 375 I HN 0.576 nan 8.210 nan 0.000 0.492 376 I N 1.719 122.062 120.570 -0.379 0.000 3.941 376 I HA 0.375 4.545 4.170 0.000 0.000 0.321 376 I C 0.494 176.458 176.117 -0.256 0.000 1.284 376 I CA 0.296 61.428 61.300 -0.281 0.000 1.226 376 I CB 0.323 38.207 38.000 -0.193 0.000 1.045 376 I HN 0.526 nan 8.210 nan 0.000 0.420 377 E N 1.777 121.819 120.200 -0.263 0.000 2.304 377 E HA 0.596 4.946 4.350 0.000 0.000 0.277 377 E C -1.564 174.912 176.600 -0.206 0.000 0.898 377 E CA -0.686 55.578 56.400 -0.228 0.000 0.764 377 E CB 2.836 32.467 29.700 -0.115 0.000 1.216 377 E HN 0.252 nan 8.360 nan 0.000 0.419 378 I N 2.758 123.180 120.570 -0.247 0.000 2.436 378 I HA 0.545 4.715 4.170 0.000 0.000 0.289 378 I C 0.135 176.221 176.117 -0.052 0.000 1.010 378 I CA -0.703 60.529 61.300 -0.113 0.000 1.098 378 I CB 2.128 39.925 38.000 -0.338 0.000 1.266 378 I HN 0.536 nan 8.210 nan 0.000 0.434 379 G N 4.113 112.962 108.800 0.082 0.000 2.524 379 G HA2 0.873 4.833 3.960 0.000 0.000 0.310 379 G HA3 0.873 4.833 3.960 0.000 0.000 0.310 379 G C -1.607 173.376 174.900 0.138 0.000 1.279 379 G CA -0.624 44.565 45.100 0.149 0.000 0.974 379 G HN 0.806 nan 8.290 nan 0.000 0.484 380 A N 0.008 122.936 122.820 0.179 0.000 2.589 380 A HA 0.801 5.122 4.320 0.000 0.000 0.296 380 A C -0.868 176.880 177.584 0.274 0.000 1.062 380 A CA -0.259 51.929 52.037 0.252 0.000 0.686 380 A CB 1.670 20.928 19.000 0.431 0.000 1.282 380 A HN 2.215 nan 8.150 nan 0.000 0.404 381 V N -0.672 119.428 119.914 0.311 0.000 2.588 381 V HA 0.778 4.898 4.120 0.000 0.000 0.304 381 V C -0.434 175.873 176.094 0.355 0.000 1.042 381 V CA -0.825 61.665 62.300 0.316 0.000 0.877 381 V CB 1.446 33.382 31.823 0.188 0.000 0.996 381 V HN 0.987 nan 8.190 nan 0.000 0.425 382 K N 4.544 125.160 120.400 0.360 0.000 2.227 382 K HA 0.690 5.010 4.320 0.000 0.000 0.280 382 K C -1.033 175.659 176.600 0.154 0.000 1.041 382 K CA -0.525 55.870 56.287 0.179 0.000 0.905 382 K CB 0.974 33.455 32.500 -0.031 0.000 1.068 382 K HN 0.835 nan 8.250 nan 0.000 0.470 383 I N 4.244 124.920 120.570 0.177 0.000 2.441 383 I HA 0.261 4.431 4.170 0.000 0.000 0.295 383 I C -0.613 175.624 176.117 0.200 0.000 0.994 383 I CA -0.598 60.809 61.300 0.178 0.000 1.144 383 I CB 1.951 40.055 38.000 0.174 0.000 1.314 383 I HN 0.644 nan 8.210 nan 0.000 0.445 384 Q N 3.184 123.068 119.800 0.141 0.000 2.462 384 Q HA 0.580 4.920 4.340 0.000 0.000 0.285 384 Q C 0.337 176.399 176.000 0.103 0.000 1.035 384 Q CA -0.875 55.008 55.803 0.133 0.000 0.799 384 Q CB 1.908 30.687 28.738 0.068 0.000 1.452 384 Q HN 0.861 nan 8.270 nan 0.000 0.404 385 G N 0.184 109.043 108.800 0.098 0.000 2.203 385 G HA2 -0.163 3.798 3.960 0.000 0.000 0.263 385 G HA3 -0.163 3.798 3.960 0.000 0.000 0.263 385 G C 0.779 175.717 174.900 0.063 0.000 1.012 385 G CA 0.657 45.799 45.100 0.070 0.000 0.749 385 G HN 1.768 nan 8.290 nan 0.000 0.512 386 G N -1.856 106.988 108.800 0.073 0.000 2.295 386 G HA2 -0.068 3.892 3.960 0.000 0.000 0.287 386 G HA3 -0.068 3.892 3.960 0.000 0.000 0.287 386 G C -0.064 174.864 174.900 0.046 0.000 1.055 386 G CA 1.085 46.211 45.100 0.043 0.000 0.922 386 G HN 1.266 nan 8.290 nan 0.000 0.503 387 Q N -1.019 118.819 119.800 0.063 0.000 2.309 387 Q HA 0.434 4.774 4.340 0.000 0.000 0.273 387 Q C 0.155 176.202 176.000 0.078 0.000 1.040 387 Q CA -0.766 55.075 55.803 0.062 0.000 0.834 387 Q CB 2.088 30.860 28.738 0.056 0.000 1.345 387 Q HN 0.373 nan 8.270 nan 0.000 0.414 388 I N 1.564 122.182 120.570 0.080 0.000 2.496 388 I HA 0.036 4.206 4.170 0.000 0.000 0.285 388 I C 0.957 177.130 176.117 0.094 0.000 1.080 388 I CA 0.129 61.488 61.300 0.098 0.000 1.404 388 I CB 0.847 38.906 38.000 0.099 0.000 1.403 388 I HN 0.404 nan 8.210 nan 0.000 0.539 389 V N 4.062 124.041 119.914 0.107 0.000 3.305 389 V HA 0.111 4.231 4.120 0.000 0.000 0.247 389 V C -0.235 175.928 176.094 0.116 0.000 1.426 389 V CA 0.628 62.982 62.300 0.091 0.000 1.162 389 V CB 0.616 32.480 31.823 0.068 0.000 0.961 389 V HN 0.993 nan 8.190 nan 0.000 0.449 390 D N -0.929 119.575 120.400 0.173 0.000 3.145 390 D HA 0.332 4.972 4.640 0.000 0.000 0.345 390 D C -0.924 175.612 176.300 0.393 0.000 1.391 390 D CA -0.498 53.651 54.000 0.250 0.000 0.930 390 D CB 1.728 42.682 40.800 0.256 0.000 1.451 390 D HN 0.158 nan 8.370 nan 0.000 0.555 391 E N -1.613 118.828 120.200 0.402 0.000 2.390 391 E HA 0.527 4.877 4.350 0.000 0.000 0.277 391 E C -1.713 174.901 176.600 0.024 0.000 0.939 391 E CA -0.812 55.735 56.400 0.244 0.000 0.769 391 E CB 2.982 32.758 29.700 0.127 0.000 1.251 391 E HN 0.423 nan 8.360 nan 0.000 0.450 392 Y N 1.848 121.957 120.300 -0.318 0.000 2.396 392 Y HA 0.364 4.914 4.550 0.000 0.000 0.332 392 Y C -1.664 174.146 175.900 -0.151 0.000 1.034 392 Y CA -0.490 57.334 58.100 -0.459 0.000 1.057 392 Y CB 1.472 39.281 38.460 -1.085 0.000 1.220 392 Y HN 0.557 nan 8.280 nan 0.000 0.440 393 H N 4.576 123.289 119.070 -0.596 0.000 2.877 393 H HA 0.585 5.141 4.556 0.000 0.000 0.347 393 H C -1.733 173.277 175.328 -0.529 0.000 1.042 393 H CA -0.193 55.612 56.048 -0.405 0.000 1.276 393 H CB 1.968 31.589 29.762 -0.235 0.000 1.681 393 H HN 0.821 nan 8.280 nan 0.000 0.521 394 T N 3.012 116.993 114.554 -0.956 0.000 2.868 394 T HA 0.426 4.776 4.350 0.000 0.000 0.306 394 T C -0.320 173.989 174.700 -0.652 0.000 1.224 394 T CA -0.957 60.706 62.100 -0.727 0.000 1.012 394 T CB 2.058 70.680 68.868 -0.410 0.000 1.221 394 T HN 0.337 nan 8.240 nan 0.000 0.499 395 L N 1.176 122.156 121.223 -0.406 0.000 2.357 395 L HA 0.650 4.990 4.340 0.000 0.000 0.273 395 L C -0.535 176.199 176.870 -0.226 0.000 1.080 395 L CA -1.045 53.635 54.840 -0.266 0.000 0.803 395 L CB 0.983 42.948 42.059 -0.157 0.000 1.174 395 L HN 0.558 nan 8.230 nan 0.000 0.443 396 I N 2.449 122.888 120.570 -0.218 0.000 2.478 396 I HA 0.253 4.423 4.170 0.000 0.000 0.287 396 I C -0.328 175.679 176.117 -0.183 0.000 1.042 396 I CA -0.715 60.456 61.300 -0.214 0.000 1.067 396 I CB 1.925 39.753 38.000 -0.286 0.000 1.233 396 I HN 0.495 nan 8.210 nan 0.000 0.431 397 K N 8.146 128.460 120.400 -0.144 0.000 2.383 397 K HA 0.282 4.602 4.320 0.000 0.000 0.286 397 K C -2.245 174.280 176.600 -0.124 0.000 1.051 397 K CA -1.193 55.025 56.287 -0.116 0.000 0.974 397 K CB 0.679 33.129 32.500 -0.083 0.000 0.968 397 K HN 0.259 nan 8.250 nan 0.000 0.475 398 P HA 0.012 nan 4.420 nan 0.000 0.278 398 P C 0.069 177.337 177.300 -0.053 0.000 1.238 398 P CA -0.361 62.675 63.100 -0.108 0.000 0.794 398 P CB 1.762 33.405 31.700 -0.094 0.000 0.955 399 S N 2.948 118.634 115.700 -0.023 0.000 2.395 399 S HA -0.031 4.439 4.470 0.000 0.000 0.225 399 S C 0.907 175.512 174.600 0.009 0.000 1.027 399 S CA 0.218 58.420 58.200 0.004 0.000 0.965 399 S CB -0.381 62.839 63.200 0.033 0.000 0.812 399 S HN 0.380 nan 8.310 nan 0.000 0.482 400 R N 2.975 123.486 120.500 0.019 0.000 2.316 400 R HA 0.248 4.588 4.340 0.000 0.000 0.314 400 R C 0.368 176.668 176.300 0.000 0.000 1.069 400 R CA -0.149 55.961 56.100 0.017 0.000 0.959 400 R CB 0.567 30.888 30.300 0.035 0.000 0.987 400 R HN 0.689 nan 8.270 nan 0.000 0.446 401 E N 3.574 123.773 120.200 -0.002 0.000 2.408 401 E HA 0.026 4.376 4.350 0.000 0.000 0.259 401 E C -0.426 176.170 176.600 -0.006 0.000 1.110 401 E CA -0.477 55.917 56.400 -0.010 0.000 0.929 401 E CB 0.896 30.591 29.700 -0.008 0.000 0.971 401 E HN 0.466 nan 8.360 nan 0.000 0.438 402 I N 2.854 123.417 120.570 -0.013 0.000 2.371 402 I HA 0.022 4.192 4.170 0.000 0.000 0.290 402 I C 0.039 176.154 176.117 -0.002 0.000 1.028 402 I CA -0.380 60.914 61.300 -0.010 0.000 1.345 402 I CB 0.894 38.882 38.000 -0.021 0.000 1.407 402 I HN 0.740 nan 8.210 nan 0.000 0.501 403 S N 7.363 123.067 115.700 0.005 0.000 2.573 403 S HA 0.157 4.627 4.470 0.000 0.000 0.277 403 S C 1.350 175.953 174.600 0.005 0.000 1.346 403 S CA -0.562 57.642 58.200 0.008 0.000 1.034 403 S CB 1.158 64.367 63.200 0.016 0.000 0.879 403 S HN 0.660 nan 8.310 nan 0.000 0.528 404 R N 1.417 121.920 120.500 0.005 0.000 2.140 404 R HA -0.185 4.155 4.340 0.000 0.000 0.250 404 R C 2.262 178.566 176.300 0.006 0.000 1.150 404 R CA 2.059 58.162 56.100 0.004 0.000 0.966 404 R CB -0.626 29.677 30.300 0.005 0.000 0.869 404 R HN 0.816 nan 8.270 nan 0.000 0.445 405 K N 0.217 120.623 120.400 0.010 0.000 2.026 405 K HA -0.093 4.227 4.320 0.000 0.000 0.208 405 K C 2.151 178.758 176.600 0.012 0.000 1.048 405 K CA 1.605 57.899 56.287 0.012 0.000 0.929 405 K CB -0.020 32.491 32.500 0.018 0.000 0.713 405 K HN 0.008 nan 8.250 nan 0.000 0.439 406 S N 0.738 116.445 115.700 0.013 0.000 2.369 406 S HA -0.174 4.296 4.470 0.000 0.000 0.225 406 S C 2.042 176.641 174.600 -0.001 0.000 1.043 406 S CA 1.956 60.161 58.200 0.008 0.000 1.074 406 S CB -0.346 62.857 63.200 0.006 0.000 0.962 406 S HN 0.378 nan 8.310 nan 0.000 0.433 407 S N 0.928 116.626 115.700 -0.004 0.000 2.359 407 S HA -0.148 4.322 4.470 0.000 0.000 0.224 407 S C 1.841 176.437 174.600 -0.006 0.000 1.035 407 S CA 1.081 59.276 58.200 -0.008 0.000 1.018 407 S CB -0.446 62.749 63.200 -0.009 0.000 0.876 407 S HN 0.497 nan 8.310 nan 0.000 0.448 408 E N 0.336 120.535 120.200 -0.002 0.000 2.086 408 E HA -0.189 4.161 4.350 0.000 0.000 0.200 408 E C 1.959 178.558 176.600 -0.002 0.000 1.012 408 E CA 1.370 57.769 56.400 -0.001 0.000 0.812 408 E CB -0.187 29.514 29.700 0.002 0.000 0.743 408 E HN 0.387 nan 8.360 nan 0.000 0.453 409 I N 0.478 121.048 120.570 -0.000 0.000 2.233 409 I HA -0.172 3.998 4.170 0.000 0.000 0.243 409 I C 2.797 178.910 176.117 -0.008 0.000 1.093 409 I CA 1.698 62.997 61.300 -0.002 0.000 1.380 409 I CB -1.763 36.239 38.000 0.004 0.000 1.067 409 I HN 0.229 nan 8.210 nan 0.000 0.413 410 T N -1.615 112.933 114.554 -0.010 0.000 2.978 410 T HA 0.167 4.517 4.350 0.000 0.000 0.262 410 T C 1.738 176.428 174.700 -0.017 0.000 1.063 410 T CA 1.122 63.212 62.100 -0.017 0.000 1.140 410 T CB 0.024 68.879 68.868 -0.023 0.000 0.886 410 T HN 0.496 nan 8.240 nan 0.000 0.470 411 G N 1.344 110.136 108.800 -0.014 0.000 2.195 411 G HA2 -0.187 3.773 3.960 0.000 0.000 0.246 411 G HA3 -0.187 3.773 3.960 0.000 0.000 0.246 411 G C 0.050 174.941 174.900 -0.014 0.000 0.984 411 G CA 0.050 45.143 45.100 -0.012 0.000 0.633 411 G HN 0.662 nan 8.290 nan 0.000 0.525 412 I N 2.867 123.425 120.570 -0.019 0.000 2.312 412 I HA 0.425 4.595 4.170 0.000 0.000 0.291 412 I C 1.047 177.149 176.117 -0.024 0.000 1.031 412 I CA 0.027 61.313 61.300 -0.025 0.000 1.293 412 I CB 1.327 39.305 38.000 -0.036 0.000 1.403 412 I HN 0.271 nan 8.210 nan 0.000 0.484 413 T N 1.239 115.780 114.554 -0.022 0.000 2.943 413 T HA 0.200 4.550 4.350 0.000 0.000 0.284 413 T C 0.719 175.404 174.700 -0.025 0.000 1.015 413 T CA -0.702 61.386 62.100 -0.020 0.000 1.042 413 T CB 1.939 70.798 68.868 -0.016 0.000 1.055 413 T HN 0.463 nan 8.240 nan 0.000 0.500 414 Q N 0.616 120.402 119.800 -0.023 0.000 2.197 414 Q HA -0.235 4.105 4.340 0.000 0.000 0.211 414 Q C 2.055 178.040 176.000 -0.025 0.000 0.993 414 Q CA 2.525 58.313 55.803 -0.024 0.000 0.883 414 Q CB -0.516 28.211 28.738 -0.018 0.000 0.916 414 Q HN 0.972 nan 8.270 nan 0.000 0.418 415 E N -1.118 119.070 120.200 -0.020 0.000 2.072 415 E HA -0.184 4.166 4.350 0.000 0.000 0.191 415 E C 1.780 178.366 176.600 -0.023 0.000 0.985 415 E CA 1.285 57.674 56.400 -0.019 0.000 0.801 415 E CB -0.131 29.560 29.700 -0.014 0.000 0.750 415 E HN 0.467 nan 8.360 nan 0.000 0.452 416 M N 0.122 119.706 119.600 -0.025 0.000 2.358 416 M HA -0.103 4.377 4.480 0.000 0.000 0.264 416 M C 1.815 178.090 176.300 -0.041 0.000 1.064 416 M CA 1.099 56.382 55.300 -0.029 0.000 1.093 416 M CB 0.097 32.682 32.600 -0.025 0.000 1.401 416 M HN 0.203 nan 8.290 nan 0.000 0.440 417 L N -1.508 119.687 121.223 -0.046 0.000 2.470 417 L HA 0.046 4.386 4.340 0.000 0.000 0.219 417 L C 2.200 179.038 176.870 -0.054 0.000 1.071 417 L CA 0.056 54.860 54.840 -0.060 0.000 0.850 417 L CB -0.356 41.662 42.059 -0.068 0.000 1.040 417 L HN 0.135 nan 8.230 nan 0.000 0.475 418 E N 2.010 122.186 120.200 -0.041 0.000 2.169 418 E HA -0.319 4.031 4.350 0.000 0.000 0.202 418 E C 1.505 178.084 176.600 -0.035 0.000 1.016 418 E CA 2.052 58.431 56.400 -0.034 0.000 0.817 418 E CB -0.119 29.566 29.700 -0.026 0.000 0.736 418 E HN 0.532 nan 8.360 nan 0.000 0.462 419 N N -0.622 118.056 118.700 -0.038 0.000 2.214 419 N HA 0.014 4.754 4.740 0.000 0.000 0.214 419 N C -0.763 174.718 175.510 -0.047 0.000 1.132 419 N CA -0.265 52.763 53.050 -0.037 0.000 0.856 419 N CB 0.310 38.778 38.487 -0.032 0.000 1.020 419 N HN -0.116 nan 8.380 nan 0.000 0.509 420 K N 0.636 121.001 120.400 -0.058 0.000 2.123 420 K HA 0.340 4.660 4.320 0.000 0.000 0.248 420 K C 0.210 176.767 176.600 -0.073 0.000 0.969 420 K CA -0.666 55.578 56.287 -0.072 0.000 0.882 420 K CB 1.432 33.877 32.500 -0.091 0.000 1.080 420 K HN 0.113 nan 8.250 nan 0.000 0.441 421 R N 0.371 120.825 120.500 -0.077 0.000 3.016 421 R HA 0.047 4.387 4.340 0.000 0.000 0.285 421 R C 0.337 176.587 176.300 -0.084 0.000 1.041 421 R CA 0.389 56.447 56.100 -0.069 0.000 1.196 421 R CB 0.121 30.383 30.300 -0.063 0.000 1.160 421 R HN 0.595 nan 8.270 nan 0.000 0.530 422 S N -0.228 115.428 115.700 -0.073 0.000 2.718 422 S HA 0.235 4.705 4.470 0.000 0.000 0.300 422 S C 1.283 175.821 174.600 -0.103 0.000 1.117 422 S CA -0.782 57.365 58.200 -0.088 0.000 1.002 422 S CB 0.987 64.156 63.200 -0.052 0.000 1.092 422 S HN 0.517 nan 8.310 nan 0.000 0.542 423 I N 0.205 120.689 120.570 -0.144 0.000 2.361 423 I HA -0.068 4.102 4.170 0.000 0.000 0.251 423 I C 1.879 177.966 176.117 -0.050 0.000 1.133 423 I CA 1.263 62.471 61.300 -0.154 0.000 1.413 423 I CB -1.170 36.667 38.000 -0.272 0.000 1.073 423 I HN 0.492 nan 8.210 nan 0.000 0.424 424 E N 0.976 121.171 120.200 -0.008 0.000 2.147 424 E HA -0.274 4.076 4.350 0.000 0.000 0.199 424 E C 2.215 178.817 176.600 0.003 0.000 1.005 424 E CA 1.836 58.246 56.400 0.017 0.000 0.810 424 E CB -0.260 29.453 29.700 0.023 0.000 0.736 424 E HN 0.745 nan 8.360 nan 0.000 0.460 425 E N -0.509 119.684 120.200 -0.012 0.000 2.276 425 E HA -0.027 4.323 4.350 0.000 0.000 0.193 425 E C 1.672 178.274 176.600 0.003 0.000 0.983 425 E CA 0.295 56.692 56.400 -0.005 0.000 0.861 425 E CB 0.434 30.128 29.700 -0.011 0.000 0.817 425 E HN 0.085 nan 8.360 nan 0.000 0.485 426 V N 1.477 121.381 119.914 -0.017 0.000 2.446 426 V HA -0.165 3.955 4.120 0.000 0.000 0.244 426 V C 2.432 178.545 176.094 0.032 0.000 1.039 426 V CA 0.845 63.150 62.300 0.009 0.000 1.045 426 V CB -0.323 31.472 31.823 -0.046 0.000 0.681 426 V HN 0.348 nan 8.190 nan 0.000 0.459 427 L N 0.101 121.315 121.223 -0.014 0.000 1.997 427 L HA -0.184 4.156 4.340 0.000 0.000 0.216 427 L C 0.085 176.966 176.870 0.018 0.000 1.074 427 L CA 2.392 57.231 54.840 -0.002 0.000 0.763 427 L CB -1.629 40.416 42.059 -0.022 0.000 0.890 427 L HN 0.360 nan 8.230 nan 0.000 0.434 428 P HA -0.204 nan 4.420 nan 0.000 0.216 428 P C 1.326 178.645 177.300 0.031 0.000 1.150 428 P CA 1.326 64.433 63.100 0.012 0.000 0.837 428 P CB -0.010 31.701 31.700 0.018 0.000 0.786 429 E N -1.557 118.684 120.200 0.068 0.000 2.106 429 E HA -0.194 4.156 4.350 0.000 0.000 0.192 429 E C 1.744 178.403 176.600 0.097 0.000 0.984 429 E CA 0.793 57.263 56.400 0.117 0.000 0.806 429 E CB -0.414 29.391 29.700 0.175 0.000 0.750 429 E HN 0.116 nan 8.360 nan 0.000 0.458 430 F N 1.309 121.180 119.950 -0.131 0.000 2.163 430 F HA -0.142 4.385 4.527 0.000 0.000 0.297 430 F C 1.962 177.678 175.800 -0.141 0.000 1.094 430 F CA 0.806 58.583 58.000 -0.371 0.000 1.290 430 F CB -0.247 38.501 39.000 -0.420 0.000 1.017 430 F HN 0.014 nan 8.300 nan 0.000 0.483 431 L N 0.266 121.353 121.223 -0.227 0.000 2.081 431 L HA -0.210 4.130 4.340 0.000 0.000 0.212 431 L C 2.603 179.392 176.870 -0.135 0.000 1.080 431 L CA 2.041 56.751 54.840 -0.215 0.000 0.754 431 L CB -2.299 39.685 42.059 -0.124 0.000 0.893 431 L HN 0.387 nan 8.230 nan 0.000 0.433 432 G N -1.747 107.013 108.800 -0.066 0.000 2.464 432 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 432 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 432 G C 1.546 176.435 174.900 -0.017 0.000 1.138 432 G CA 0.005 45.095 45.100 -0.016 0.000 0.793 432 G HN 0.279 nan 8.290 nan 0.000 0.539 433 F N 0.918 120.739 119.950 -0.215 0.000 2.216 433 F HA 0.089 4.616 4.527 0.000 0.000 0.300 433 F C 2.009 177.654 175.800 -0.259 0.000 1.085 433 F CA 1.003 58.860 58.000 -0.238 0.000 1.326 433 F CB 0.081 38.865 39.000 -0.360 0.000 1.027 433 F HN 0.052 nan 8.300 nan 0.000 0.497 434 L N -1.109 119.932 121.223 -0.304 0.000 2.334 434 L HA 0.138 4.479 4.340 0.000 0.000 0.195 434 L C 1.768 178.568 176.870 -0.116 0.000 1.281 434 L CA 0.598 55.306 54.840 -0.220 0.000 1.004 434 L CB -1.148 40.840 42.059 -0.118 0.000 1.119 434 L HN -0.027 nan 8.230 nan 0.000 0.575 435 E N 0.577 120.771 120.200 -0.010 0.000 3.437 435 E HA -0.381 3.970 4.350 0.000 0.000 0.407 435 E C 1.177 177.782 176.600 0.008 0.000 1.489 435 E CA 1.951 58.375 56.400 0.040 0.000 1.375 435 E CB -1.545 28.155 29.700 0.000 0.000 1.472 435 E HN 0.753 nan 8.360 nan 0.000 0.418 436 D N 0.974 121.343 120.400 -0.052 0.000 2.354 436 D HA -0.026 4.614 4.640 0.000 0.000 0.216 436 D C 0.302 176.546 176.300 -0.094 0.000 0.970 436 D CA 1.198 55.153 54.000 -0.075 0.000 0.905 436 D CB -0.347 40.397 40.800 -0.094 0.000 0.903 436 D HN 0.130 nan 8.370 nan 0.000 0.508 437 S N 0.351 116.009 115.700 -0.069 0.000 2.525 437 S HA 0.310 4.780 4.470 0.000 0.000 0.278 437 S C 0.508 175.084 174.600 -0.041 0.000 1.234 437 S CA -0.831 57.312 58.200 -0.095 0.000 1.058 437 S CB 0.972 64.129 63.200 -0.072 0.000 0.983 437 S HN 0.112 nan 8.310 nan 0.000 0.495 438 I N 4.018 124.506 120.570 -0.138 0.000 2.587 438 I HA 0.069 4.239 4.170 0.000 0.000 0.284 438 I C 0.505 176.752 176.117 0.217 0.000 1.134 438 I CA 0.300 61.612 61.300 0.020 0.000 1.410 438 I CB -0.479 37.528 38.000 0.011 0.000 1.392 438 I HN 0.510 nan 8.210 nan 0.000 0.545 439 I N 6.673 127.414 120.570 0.285 0.000 2.634 439 I HA 0.161 4.331 4.170 0.000 0.000 0.284 439 I C 0.034 176.348 176.117 0.328 0.000 1.124 439 I CA -0.024 61.481 61.300 0.342 0.000 1.417 439 I CB 1.065 39.335 38.000 0.451 0.000 1.396 439 I HN 0.262 nan 8.210 nan 0.000 0.571 440 V N 4.976 125.043 119.914 0.255 0.000 2.623 440 V HA 0.805 4.925 4.120 0.000 0.000 0.304 440 V C -0.298 175.859 176.094 0.105 0.000 1.054 440 V CA -0.475 61.933 62.300 0.180 0.000 0.882 440 V CB 1.595 33.515 31.823 0.161 0.000 1.002 440 V HN 0.919 nan 8.190 nan 0.000 0.424 441 A N 2.424 125.272 122.820 0.046 0.000 2.606 441 A HA 0.751 5.071 4.320 0.000 0.000 0.293 441 A C -1.446 176.156 177.584 0.030 0.000 1.082 441 A CA -0.699 51.343 52.037 0.009 0.000 0.685 441 A CB 1.325 20.285 19.000 -0.067 0.000 1.284 441 A HN 0.948 nan 8.150 nan 0.000 0.408 442 H N 2.105 121.151 119.070 -0.040 0.000 2.944 442 H HA 0.326 4.882 4.556 0.000 0.000 0.278 442 H C 0.837 176.144 175.328 -0.036 0.000 1.083 442 H CA 1.848 57.879 56.048 -0.028 0.000 1.479 442 H CB 0.056 29.804 29.762 -0.024 0.000 1.486 442 H HN 0.761 nan 8.280 nan 0.000 0.493 443 N N 3.211 121.744 118.700 -0.278 0.000 2.753 443 N HA -0.227 4.513 4.740 0.000 0.000 0.252 443 N C 0.140 175.591 175.510 -0.098 0.000 1.071 443 N CA 0.365 53.317 53.050 -0.164 0.000 0.690 443 N CB -0.933 37.495 38.487 -0.098 0.000 0.906 443 N HN 0.725 nan 8.380 nan 0.000 0.552 444 A N 1.160 123.847 122.820 -0.222 0.000 2.121 444 A HA -0.128 4.192 4.320 0.000 0.000 0.218 444 A C 1.867 179.248 177.584 -0.338 0.000 1.154 444 A CA 1.571 53.397 52.037 -0.351 0.000 0.679 444 A CB -0.433 18.153 19.000 -0.690 0.000 0.795 444 A HN 0.771 nan 8.150 nan 0.000 0.458 445 N N -1.704 116.862 118.700 -0.223 0.000 2.205 445 N HA -0.191 4.549 4.740 0.000 0.000 0.186 445 N C 1.428 177.063 175.510 0.210 0.000 1.015 445 N CA 1.577 54.624 53.050 -0.004 0.000 0.862 445 N CB -0.202 38.342 38.487 0.095 0.000 0.986 445 N HN 0.571 nan 8.380 nan 0.000 0.429 446 F N 1.261 121.264 119.950 0.090 0.000 2.179 446 F HA -0.006 4.521 4.527 0.000 0.000 0.292 446 F C 1.985 177.980 175.800 0.325 0.000 1.089 446 F CA 1.020 59.142 58.000 0.203 0.000 1.295 446 F CB -0.139 38.957 39.000 0.159 0.000 1.041 446 F HN -0.005 nan 8.300 nan 0.000 0.487 447 D N -0.737 119.891 120.400 0.379 0.000 2.117 447 D HA -0.233 4.407 4.640 0.000 0.000 0.198 447 D C 1.934 178.434 176.300 0.333 0.000 0.982 447 D CA 1.477 55.638 54.000 0.267 0.000 0.828 447 D CB -0.606 40.095 40.800 -0.164 0.000 0.967 447 D HN 0.387 nan 8.370 nan 0.000 0.464 448 Y N 2.206 122.586 120.300 0.133 0.000 2.145 448 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 448 Y C 2.525 178.578 175.900 0.255 0.000 1.145 448 Y CA 1.447 59.672 58.100 0.207 0.000 1.148 448 Y CB -0.001 38.529 38.460 0.117 0.000 0.981 448 Y HN -0.216 nan 8.280 nan 0.000 0.507 449 R N -0.670 120.034 120.500 0.341 0.000 2.122 449 R HA -0.261 4.079 4.340 0.000 0.000 0.236 449 R C 2.183 178.519 176.300 0.060 0.000 1.129 449 R CA 2.374 58.562 56.100 0.147 0.000 0.925 449 R CB -1.151 29.162 30.300 0.023 0.000 0.850 449 R HN 0.372 nan 8.270 nan 0.000 0.431 450 F N 0.982 120.939 119.950 0.012 0.000 2.120 450 F HA -0.244 4.283 4.527 0.000 0.000 0.300 450 F C 2.494 178.386 175.800 0.153 0.000 1.095 450 F CA 1.308 59.358 58.000 0.084 0.000 1.249 450 F CB -0.362 38.660 39.000 0.037 0.000 0.995 450 F HN 0.073 nan 8.300 nan 0.000 0.480 451 L N 0.349 121.777 121.223 0.342 0.000 1.976 451 L HA -0.266 4.074 4.340 0.000 0.000 0.209 451 L C 2.797 179.665 176.870 -0.003 0.000 1.071 451 L CA 2.103 57.044 54.840 0.169 0.000 0.746 451 L CB -0.495 41.667 42.059 0.172 0.000 0.890 451 L HN 0.173 nan 8.230 nan 0.000 0.432 452 R N -0.426 120.031 120.500 -0.071 0.000 2.092 452 R HA -0.165 4.175 4.340 0.000 0.000 0.231 452 R C 2.167 178.465 176.300 -0.003 0.000 1.119 452 R CA 1.019 57.119 56.100 0.001 0.000 0.970 452 R CB -0.561 29.795 30.300 0.093 0.000 0.864 452 R HN 0.266 nan 8.270 nan 0.000 0.440 453 L N 0.083 121.284 121.223 -0.035 0.000 2.043 453 L HA -0.177 4.163 4.340 0.000 0.000 0.212 453 L C 1.737 178.463 176.870 -0.241 0.000 1.075 453 L CA 1.933 56.679 54.840 -0.157 0.000 0.752 453 L CB -0.828 41.081 42.059 -0.249 0.000 0.891 453 L HN 0.388 nan 8.230 nan 0.000 0.432 454 W N -0.743 120.505 121.300 -0.087 0.000 2.863 454 W HA 0.046 4.706 4.660 -0.000 0.000 0.258 454 W C 2.393 178.844 176.519 -0.113 0.000 1.298 454 W CA -0.004 57.285 57.345 -0.093 0.000 1.451 454 W CB -0.015 29.386 29.460 -0.099 0.000 1.107 454 W HN 0.014 nan 8.180 nan 0.000 0.641 455 I N 0.051 120.630 120.570 0.015 0.000 2.286 455 I HA -0.250 3.920 4.170 0.000 0.000 0.245 455 I C 2.501 178.599 176.117 -0.031 0.000 1.104 455 I CA 1.135 62.397 61.300 -0.063 0.000 1.397 455 I CB -0.643 37.225 38.000 -0.220 0.000 1.072 455 I HN -0.089 nan 8.210 nan 0.000 0.417 456 K N 2.068 122.442 120.400 -0.043 0.000 1.965 456 K HA -0.261 4.059 4.320 0.000 0.000 0.220 456 K C 2.171 178.714 176.600 -0.095 0.000 1.046 456 K CA 1.841 58.094 56.287 -0.056 0.000 0.974 456 K CB -0.213 32.239 32.500 -0.080 0.000 0.738 456 K HN -0.011 nan 8.250 nan 0.000 0.444 457 K N 0.000 120.282 120.400 -0.197 0.000 2.163 457 K HA -0.214 4.106 4.320 0.000 0.000 0.210 457 K C 1.918 178.439 176.600 -0.132 0.000 1.048 457 K CA 2.280 58.409 56.287 -0.263 0.000 0.928 457 K CB -0.076 32.053 32.500 -0.617 0.000 0.716 457 K HN 0.349 nan 8.250 nan 0.000 0.459 458 V N -3.290 116.602 119.914 -0.036 0.000 3.307 458 V HA 0.151 4.271 4.120 0.000 0.000 0.244 458 V C 1.405 177.510 176.094 0.019 0.000 1.196 458 V CA 0.360 62.680 62.300 0.033 0.000 1.132 458 V CB 0.190 32.093 31.823 0.133 0.000 0.875 458 V HN 0.156 nan 8.190 nan 0.000 0.468 459 M N 0.459 120.064 119.600 0.009 0.000 2.371 459 M HA 0.444 4.924 4.480 0.000 0.000 0.246 459 M C 1.700 178.004 176.300 0.008 0.000 1.103 459 M CA 0.899 56.203 55.300 0.007 0.000 1.010 459 M CB 0.800 33.398 32.600 -0.002 0.000 1.457 459 M HN 0.666 nan 8.290 nan 0.000 0.486 460 G N 1.204 110.002 108.800 -0.002 0.000 2.609 460 G HA2 -0.300 3.660 3.960 0.000 0.000 0.235 460 G HA3 -0.300 3.660 3.960 0.000 0.000 0.235 460 G C 0.153 175.062 174.900 0.016 0.000 1.177 460 G CA -0.056 45.044 45.100 -0.000 0.000 0.707 460 G HN 0.312 nan 8.290 nan 0.000 0.513 461 L N 2.268 123.514 121.223 0.038 0.000 2.581 461 L HA 0.281 4.621 4.340 0.000 0.000 0.299 461 L C 0.086 177.015 176.870 0.099 0.000 1.261 461 L CA 1.102 55.990 54.840 0.080 0.000 0.866 461 L CB 0.260 42.394 42.059 0.124 0.000 1.113 461 L HN 0.396 nan 8.230 nan 0.000 0.514 462 D N 2.040 122.507 120.400 0.111 0.000 2.274 462 D HA 0.387 5.027 4.640 0.000 0.000 0.239 462 D C -1.033 175.386 176.300 0.200 0.000 1.104 462 D CA -0.087 53.985 54.000 0.119 0.000 0.840 462 D CB 0.564 41.404 40.800 0.066 0.000 1.100 462 D HN 0.378 nan 8.370 nan 0.000 0.477 463 W N 1.801 123.108 121.300 0.011 0.000 2.785 463 W HA 0.449 5.109 4.660 -0.000 0.000 0.333 463 W C -0.998 175.555 176.519 0.056 0.000 1.062 463 W CA -0.527 56.832 57.345 0.023 0.000 1.233 463 W CB 1.576 31.041 29.460 0.007 0.000 1.413 463 W HN 0.109 nan 8.180 nan 0.000 0.489 464 E N 4.263 124.186 120.200 -0.462 0.000 2.343 464 E HA 0.406 4.756 4.350 0.000 0.000 0.278 464 E C -1.538 174.640 176.600 -0.704 0.000 0.910 464 E CA -1.074 55.133 56.400 -0.321 0.000 0.757 464 E CB 2.823 32.453 29.700 -0.116 0.000 1.218 464 E HN 0.590 nan 8.360 nan 0.000 0.435 465 R N 2.004 122.289 120.500 -0.358 0.000 2.604 465 R HA 0.401 4.741 4.340 0.000 0.000 0.270 465 R C -2.687 173.592 176.300 -0.035 0.000 1.052 465 R CA -1.477 54.443 56.100 -0.300 0.000 0.902 465 R CB 1.919 31.960 30.300 -0.431 0.000 1.233 465 R HN 0.226 nan 8.270 nan 0.000 0.455 466 P HA 0.136 nan 4.420 nan 0.000 0.275 466 P C -1.638 175.656 177.300 -0.012 0.000 1.227 466 P CA 0.069 63.079 63.100 -0.151 0.000 0.781 466 P CB 0.340 31.961 31.700 -0.131 0.000 0.906 467 Y N 0.322 120.587 120.300 -0.058 0.000 2.536 467 Y HA 0.765 5.315 4.550 0.000 0.000 0.347 467 Y C -0.722 175.186 175.900 0.014 0.000 1.000 467 Y CA -1.637 56.469 58.100 0.011 0.000 1.051 467 Y CB 1.432 39.881 38.460 -0.018 0.000 1.259 467 Y HN 0.093 nan 8.280 nan 0.000 0.468 468 I N 2.773 123.573 120.570 0.382 0.000 2.362 468 I HA 0.186 4.356 4.170 0.000 0.000 0.289 468 I C -1.021 175.227 176.117 0.219 0.000 0.994 468 I CA -0.568 60.888 61.300 0.259 0.000 1.158 468 I CB 1.471 39.566 38.000 0.159 0.000 1.315 468 I HN 0.649 nan 8.210 nan 0.000 0.451 469 D N 5.089 125.600 120.400 0.185 0.000 2.467 469 D HA 0.109 4.749 4.640 0.000 0.000 0.220 469 D C 1.336 177.625 176.300 -0.019 0.000 1.103 469 D CA -0.356 53.667 54.000 0.039 0.000 0.886 469 D CB 1.091 41.915 40.800 0.040 0.000 1.025 469 D HN 0.645 nan 8.370 nan 0.000 0.514 470 T N 1.792 116.342 114.554 -0.006 0.000 2.751 470 T HA -0.263 4.088 4.350 0.000 0.000 0.268 470 T C 2.024 176.669 174.700 -0.092 0.000 1.045 470 T CA 0.761 62.881 62.100 0.033 0.000 1.142 470 T CB -0.186 68.811 68.868 0.215 0.000 0.851 470 T HN 0.435 nan 8.240 nan 0.000 0.474 471 L N 0.823 121.797 121.223 -0.416 0.000 1.976 471 L HA -0.052 4.288 4.340 0.000 0.000 0.209 471 L C 3.051 179.789 176.870 -0.220 0.000 1.071 471 L CA 1.741 56.301 54.840 -0.467 0.000 0.746 471 L CB -0.847 40.872 42.059 -0.566 0.000 0.890 471 L HN 0.370 nan 8.230 nan 0.000 0.432 472 A N -0.190 122.528 122.820 -0.171 0.000 1.883 472 A HA -0.239 4.081 4.320 0.000 0.000 0.217 472 A C 2.220 179.738 177.584 -0.109 0.000 1.186 472 A CA 1.825 53.784 52.037 -0.130 0.000 0.624 472 A CB -0.938 18.026 19.000 -0.061 0.000 0.822 472 A HN 0.513 nan 8.150 nan 0.000 0.444 473 L N -0.889 120.299 121.223 -0.058 0.000 1.989 473 L HA -0.264 4.077 4.340 0.000 0.000 0.211 473 L C 3.124 179.976 176.870 -0.031 0.000 1.071 473 L CA 1.389 56.211 54.840 -0.029 0.000 0.749 473 L CB -0.567 41.493 42.059 0.002 0.000 0.890 473 L HN 0.481 nan 8.230 nan 0.000 0.431 474 A N -0.358 122.457 122.820 -0.008 0.000 1.978 474 A HA -0.238 4.082 4.320 0.000 0.000 0.220 474 A C 2.199 179.756 177.584 -0.046 0.000 1.170 474 A CA 1.642 53.721 52.037 0.070 0.000 0.636 474 A CB -0.385 18.757 19.000 0.236 0.000 0.810 474 A HN 0.367 nan 8.150 nan 0.000 0.448 475 K N -0.261 119.910 120.400 -0.381 0.000 2.280 475 K HA -0.034 4.286 4.320 0.000 0.000 0.202 475 K C 1.973 178.451 176.600 -0.203 0.000 1.047 475 K CA 1.225 57.154 56.287 -0.596 0.000 0.942 475 K CB -0.080 32.024 32.500 -0.660 0.000 0.739 475 K HN 0.421 nan 8.250 nan 0.000 0.457 476 S N 0.634 116.271 115.700 -0.105 0.000 2.439 476 S HA 0.110 4.580 4.470 0.000 0.000 0.224 476 S C 1.602 176.203 174.600 0.000 0.000 1.029 476 S CA 0.537 58.712 58.200 -0.043 0.000 0.946 476 S CB 0.223 63.404 63.200 -0.032 0.000 0.797 476 S HN 0.184 nan 8.310 nan 0.000 0.504 477 L N -0.202 121.036 121.223 0.024 0.000 2.609 477 L HA 0.342 4.682 4.340 0.000 0.000 0.230 477 L C 1.569 178.489 176.870 0.083 0.000 1.087 477 L CA 0.291 55.160 54.840 0.048 0.000 0.874 477 L CB -0.022 42.063 42.059 0.045 0.000 1.114 477 L HN 0.203 nan 8.230 nan 0.000 0.488 478 L N -0.766 120.543 121.223 0.144 0.000 2.435 478 L HA 0.200 4.540 4.340 0.000 0.000 0.195 478 L C 0.070 177.038 176.870 0.164 0.000 1.072 478 L CA 0.044 54.992 54.840 0.181 0.000 0.833 478 L CB 0.413 42.620 42.059 0.246 0.000 1.081 478 L HN 0.039 nan 8.230 nan 0.000 0.485 479 K N 0.800 121.349 120.400 0.249 0.000 5.707 479 K HA -0.073 4.247 4.320 0.000 0.000 0.660 479 K C -1.128 175.500 176.600 0.047 0.000 1.386 479 K CA 0.190 56.572 56.287 0.159 0.000 1.556 479 K CB -0.790 31.757 32.500 0.079 0.000 1.957 479 K HN 0.120 nan 8.250 nan 0.000 0.357 480 L N 0.664 121.853 121.223 -0.057 0.000 2.510 480 L HA 0.529 4.869 4.340 0.000 0.000 0.252 480 L C 0.558 177.202 176.870 -0.377 0.000 1.091 480 L CA -0.833 53.770 54.840 -0.394 0.000 0.888 480 L CB 1.773 43.286 42.059 -0.909 0.000 1.507 480 L HN 0.412 nan 8.230 nan 0.000 0.407 481 R N -0.871 119.426 120.500 -0.339 0.000 2.310 481 R HA 0.221 4.561 4.340 0.000 0.000 0.199 481 R C -0.055 176.168 176.300 -0.128 0.000 0.891 481 R CA 0.207 56.217 56.100 -0.150 0.000 1.060 481 R CB 1.080 31.335 30.300 -0.074 0.000 1.188 481 R HN 0.510 nan 8.270 nan 0.000 0.607 482 S N -0.675 114.899 115.700 -0.209 0.000 2.501 482 S HA 0.284 4.754 4.470 0.000 0.000 0.301 482 S C -0.525 173.941 174.600 -0.224 0.000 1.096 482 S CA -0.618 57.520 58.200 -0.105 0.000 1.063 482 S CB 1.033 64.201 63.200 -0.053 0.000 1.042 482 S HN 0.225 nan 8.310 nan 0.000 0.494 483 Y N 2.158 122.491 120.300 0.055 0.000 2.681 483 Y HA 0.399 4.949 4.550 0.000 0.000 0.267 483 Y C 1.367 177.381 175.900 0.190 0.000 1.166 483 Y CA -0.376 57.781 58.100 0.095 0.000 1.209 483 Y CB 0.260 38.762 38.460 0.070 0.000 1.161 483 Y HN 0.613 nan 8.280 nan 0.000 0.534 484 S N 0.718 116.534 115.700 0.194 0.000 2.525 484 S HA -0.148 4.322 4.470 0.000 0.000 0.282 484 S C 1.442 176.047 174.600 0.009 0.000 1.324 484 S CA 0.011 58.282 58.200 0.118 0.000 1.025 484 S CB 0.296 63.511 63.200 0.024 0.000 0.820 484 S HN 0.482 nan 8.310 nan 0.000 0.514 485 L N 2.368 123.448 121.223 -0.237 0.000 2.046 485 L HA -0.087 4.253 4.340 0.000 0.000 0.208 485 L C 1.757 178.532 176.870 -0.159 0.000 1.077 485 L CA 1.981 56.560 54.840 -0.436 0.000 0.747 485 L CB -0.896 40.883 42.059 -0.467 0.000 0.896 485 L HN 0.631 nan 8.230 nan 0.000 0.432 486 D N -1.005 119.344 120.400 -0.085 0.000 2.123 486 D HA -0.141 4.499 4.640 0.000 0.000 0.196 486 D C 2.259 178.550 176.300 -0.015 0.000 0.992 486 D CA 1.558 55.542 54.000 -0.026 0.000 0.833 486 D CB -0.087 40.704 40.800 -0.015 0.000 0.954 486 D HN 0.367 nan 8.370 nan 0.000 0.455 487 S N 0.135 115.819 115.700 -0.027 0.000 2.368 487 S HA -0.124 4.346 4.470 0.000 0.000 0.224 487 S C 2.269 176.854 174.600 -0.026 0.000 1.029 487 S CA 1.034 59.210 58.200 -0.039 0.000 0.988 487 S CB -0.489 62.663 63.200 -0.081 0.000 0.838 487 S HN 0.294 nan 8.310 nan 0.000 0.462 488 V N 1.896 121.814 119.914 0.006 0.000 2.427 488 V HA -0.089 4.031 4.120 0.000 0.000 0.248 488 V C 1.950 178.070 176.094 0.043 0.000 1.051 488 V CA 1.473 63.802 62.300 0.047 0.000 1.048 488 V CB -0.735 31.170 31.823 0.136 0.000 0.666 488 V HN 0.332 nan 8.190 nan 0.000 0.456 489 V N 1.686 121.622 119.914 0.037 0.000 2.233 489 V HA -0.306 3.814 4.120 0.000 0.000 0.247 489 V C 2.723 178.851 176.094 0.057 0.000 1.050 489 V CA 2.862 65.211 62.300 0.082 0.000 1.010 489 V CB -0.999 30.903 31.823 0.132 0.000 0.637 489 V HN 0.765 nan 8.190 nan 0.000 0.444 490 E N -0.179 120.040 120.200 0.031 0.000 2.077 490 E HA -0.227 4.123 4.350 0.000 0.000 0.193 490 E C 2.264 178.865 176.600 0.002 0.000 0.989 490 E CA 0.951 57.357 56.400 0.010 0.000 0.800 490 E CB -0.314 29.385 29.700 -0.002 0.000 0.746 490 E HN 0.281 nan 8.360 nan 0.000 0.452 491 K N 1.257 121.657 120.400 -0.000 0.000 2.063 491 K HA -0.097 4.223 4.320 0.000 0.000 0.208 491 K C 2.000 178.606 176.600 0.011 0.000 1.048 491 K CA 1.125 57.411 56.287 -0.002 0.000 0.928 491 K CB -0.384 32.109 32.500 -0.011 0.000 0.713 491 K HN 0.229 nan 8.250 nan 0.000 0.442 492 L N -0.292 120.946 121.223 0.025 0.000 2.456 492 L HA -0.051 4.289 4.340 0.000 0.000 0.224 492 L C 1.204 178.081 176.870 0.012 0.000 1.148 492 L CA 0.760 55.617 54.840 0.028 0.000 0.825 492 L CB -0.459 41.627 42.059 0.046 0.000 0.937 492 L HN 0.448 nan 8.230 nan 0.000 0.450 493 G N 0.483 109.284 108.800 0.002 0.000 2.203 493 G HA2 -0.305 3.655 3.960 0.000 0.000 0.263 493 G HA3 -0.305 3.655 3.960 0.000 0.000 0.263 493 G C 0.374 175.250 174.900 -0.040 0.000 1.012 493 G CA 0.177 45.265 45.100 -0.020 0.000 0.749 493 G HN 0.265 nan 8.290 nan 0.000 0.512 494 L N -0.672 120.538 121.223 -0.022 0.000 2.456 494 L HA 0.566 4.907 4.340 0.000 0.000 0.246 494 L C 1.563 178.308 176.870 -0.207 0.000 1.238 494 L CA 1.206 56.016 54.840 -0.051 0.000 0.826 494 L CB 0.569 42.675 42.059 0.079 0.000 1.150 494 L HN 1.078 nan 8.230 nan 0.000 0.514 495 G N -0.455 108.064 108.800 -0.468 0.000 2.337 495 G HA2 -0.072 3.888 3.960 0.000 0.000 0.197 495 G HA3 -0.072 3.888 3.960 0.000 0.000 0.197 495 G C -2.582 171.908 174.900 -0.684 0.000 1.238 495 G CA -0.891 43.633 45.100 -0.960 0.000 1.119 495 G HN 0.575 nan 8.290 nan 0.000 0.514 496 P HA 0.051 nan 4.420 nan 0.000 0.244 496 P C -0.755 176.204 177.300 -0.567 0.000 1.052 496 P CA 1.215 64.055 63.100 -0.434 0.000 0.761 496 P CB -0.407 31.161 31.700 -0.221 0.000 0.616 497 F N 1.830 121.699 119.950 -0.135 0.000 2.450 497 F HA 0.515 5.042 4.527 0.000 0.000 0.332 497 F C 1.284 176.886 175.800 -0.330 0.000 1.093 497 F CA -0.575 57.259 58.000 -0.276 0.000 1.003 497 F CB 1.745 40.472 39.000 -0.455 0.000 1.151 497 F HN 0.122 nan 8.300 nan 0.000 0.474 498 R N 2.290 122.714 120.500 -0.125 0.000 2.358 498 R HA 0.306 4.646 4.340 0.000 0.000 0.309 498 R C -0.014 176.211 176.300 -0.125 0.000 1.026 498 R CA -0.343 55.698 56.100 -0.097 0.000 0.909 498 R CB 0.203 30.491 30.300 -0.020 0.000 1.153 498 R HN 0.757 nan 8.270 nan 0.000 0.515 499 H N 1.994 121.100 119.070 0.060 0.000 2.448 499 H HA 0.054 4.610 4.556 0.000 0.000 0.292 499 H C -0.064 175.144 175.328 -0.201 0.000 1.035 499 H CA 0.714 56.695 56.048 -0.112 0.000 1.349 499 H CB 0.353 29.965 29.762 -0.249 0.000 1.425 499 H HN 0.517 nan 8.280 nan 0.000 0.539 500 H N 2.429 121.555 119.070 0.093 0.000 2.705 500 H HA 0.272 4.828 4.556 0.000 0.000 0.291 500 H C 0.829 176.170 175.328 0.021 0.000 1.085 500 H CA -0.220 55.851 56.048 0.038 0.000 1.357 500 H CB 1.351 31.127 29.762 0.023 0.000 1.419 500 H HN 0.328 nan 8.280 nan 0.000 0.462 501 R N 1.064 121.624 120.500 0.101 0.000 2.987 501 R HA 0.621 4.961 4.340 0.000 0.000 0.248 501 R C 0.444 176.772 176.300 0.046 0.000 1.264 501 R CA -0.696 55.443 56.100 0.065 0.000 1.026 501 R CB 0.623 30.950 30.300 0.044 0.000 1.286 501 R HN 0.372 nan 8.270 nan 0.000 0.483 502 A N 0.472 123.311 122.820 0.032 0.000 1.978 502 A HA -0.163 4.157 4.320 0.000 0.000 0.220 502 A C 1.937 179.532 177.584 0.019 0.000 1.170 502 A CA 1.635 53.685 52.037 0.022 0.000 0.636 502 A CB -0.610 18.399 19.000 0.015 0.000 0.810 502 A HN 0.564 nan 8.150 nan 0.000 0.448 503 L N 0.272 121.507 121.223 0.020 0.000 2.027 503 L HA -0.144 4.196 4.340 0.000 0.000 0.206 503 L C 1.736 178.613 176.870 0.012 0.000 1.074 503 L CA 2.464 57.314 54.840 0.017 0.000 0.745 503 L CB -0.654 41.418 42.059 0.021 0.000 0.898 503 L HN 0.408 nan 8.230 nan 0.000 0.433 504 D N -0.338 120.069 120.400 0.011 0.000 2.149 504 D HA -0.202 4.438 4.640 0.000 0.000 0.198 504 D C 1.542 177.846 176.300 0.006 0.000 0.990 504 D CA 1.608 55.608 54.000 0.000 0.000 0.839 504 D CB -0.116 40.682 40.800 -0.002 0.000 0.948 504 D HN 0.453 nan 8.370 nan 0.000 0.460 505 D N 0.951 121.361 120.400 0.016 0.000 2.117 505 D HA -0.067 4.573 4.640 0.000 0.000 0.198 505 D C 2.157 178.460 176.300 0.004 0.000 0.982 505 D CA 1.123 55.130 54.000 0.012 0.000 0.828 505 D CB -0.413 40.396 40.800 0.015 0.000 0.967 505 D HN 0.108 nan 8.370 nan 0.000 0.464 506 A N 0.851 123.673 122.820 0.004 0.000 1.948 506 A HA -0.234 4.086 4.320 0.000 0.000 0.220 506 A C 2.155 179.738 177.584 -0.000 0.000 1.177 506 A CA 1.508 53.544 52.037 -0.002 0.000 0.636 506 A CB -0.473 18.526 19.000 -0.001 0.000 0.815 506 A HN 0.134 nan 8.150 nan 0.000 0.449 507 R N -0.758 119.743 120.500 0.001 0.000 2.115 507 R HA -0.065 4.275 4.340 0.000 0.000 0.226 507 R C 2.195 178.491 176.300 -0.006 0.000 1.100 507 R CA 1.425 57.524 56.100 -0.001 0.000 0.980 507 R CB -0.451 29.844 30.300 -0.007 0.000 0.875 507 R HN 0.614 nan 8.270 nan 0.000 0.445 508 V N -1.245 118.663 119.914 -0.009 0.000 2.488 508 V HA -0.114 4.006 4.120 0.000 0.000 0.246 508 V C 2.228 178.311 176.094 -0.017 0.000 1.046 508 V CA 2.092 64.382 62.300 -0.017 0.000 1.053 508 V CB -0.583 31.229 31.823 -0.017 0.000 0.679 508 V HN 0.338 nan 8.190 nan 0.000 0.458 509 T N -0.477 114.074 114.554 -0.005 0.000 3.007 509 T HA 0.034 4.384 4.350 0.000 0.000 0.270 509 T C 1.830 176.546 174.700 0.027 0.000 1.107 509 T CA 1.846 63.948 62.100 0.003 0.000 1.118 509 T CB -0.409 68.463 68.868 0.008 0.000 0.889 509 T HN 0.862 nan 8.240 nan 0.000 0.506 510 A N 0.798 123.635 122.820 0.028 0.000 1.930 510 A HA 0.074 4.394 4.320 0.000 0.000 0.215 510 A C 2.382 180.014 177.584 0.080 0.000 1.176 510 A CA 1.177 53.260 52.037 0.077 0.000 0.632 510 A CB -0.570 18.462 19.000 0.053 0.000 0.819 510 A HN 0.636 nan 8.150 nan 0.000 0.445 511 Q N -0.363 119.442 119.800 0.008 0.000 2.020 511 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 511 Q C 2.117 178.058 176.000 -0.099 0.000 0.982 511 Q CA 1.750 57.529 55.803 -0.039 0.000 0.838 511 Q CB -0.464 28.240 28.738 -0.058 0.000 0.899 511 Q HN 0.417 nan 8.270 nan 0.000 0.423 512 V N 0.941 120.776 119.914 -0.131 0.000 2.250 512 V HA -0.321 3.799 4.120 0.000 0.000 0.253 512 V C 1.943 177.833 176.094 -0.340 0.000 1.065 512 V CA 2.213 64.327 62.300 -0.310 0.000 1.039 512 V CB -0.690 30.996 31.823 -0.230 0.000 0.647 512 V HN 0.341 nan 8.190 nan 0.000 0.446 513 F N 0.132 119.969 119.950 -0.189 0.000 2.011 513 F HA -0.234 4.293 4.527 0.000 0.000 0.296 513 F C 2.133 177.901 175.800 -0.053 0.000 1.144 513 F CA 1.839 59.811 58.000 -0.047 0.000 1.185 513 F CB -0.801 38.200 39.000 0.001 0.000 0.961 513 F HN 0.022 nan 8.300 nan 0.000 0.485 514 L N 0.745 121.891 121.223 -0.128 0.000 2.030 514 L HA -0.303 4.037 4.340 0.000 0.000 0.222 514 L C 2.603 179.346 176.870 -0.210 0.000 1.082 514 L CA 2.383 57.100 54.840 -0.205 0.000 0.785 514 L CB -1.821 40.195 42.059 -0.072 0.000 0.895 514 L HN 0.278 nan 8.230 nan 0.000 0.439 515 R N -0.595 119.782 120.500 -0.205 0.000 2.081 515 R HA -0.164 4.176 4.340 0.000 0.000 0.235 515 R C 2.397 178.619 176.300 -0.130 0.000 1.131 515 R CA 1.518 57.502 56.100 -0.193 0.000 0.960 515 R CB -0.864 29.288 30.300 -0.246 0.000 0.856 515 R HN 0.361 nan 8.270 nan 0.000 0.436 516 F N -0.191 119.683 119.950 -0.126 0.000 2.134 516 F HA -0.214 4.313 4.527 0.000 0.000 0.299 516 F C 2.350 178.017 175.800 -0.222 0.000 1.097 516 F CA 1.018 58.934 58.000 -0.141 0.000 1.264 516 F CB -0.329 38.619 39.000 -0.086 0.000 1.001 516 F HN 0.078 nan 8.300 nan 0.000 0.479 517 V N 0.070 119.890 119.914 -0.157 0.000 2.626 517 V HA -0.224 3.896 4.120 0.000 0.000 0.252 517 V C 1.954 177.958 176.094 -0.149 0.000 1.067 517 V CA 2.151 64.313 62.300 -0.230 0.000 1.081 517 V CB -0.633 30.946 31.823 -0.407 0.000 0.686 517 V HN 0.559 nan 8.190 nan 0.000 0.468 518 E N 0.241 120.372 120.200 -0.116 0.000 2.047 518 E HA -0.261 4.089 4.350 0.000 0.000 0.191 518 E C 2.212 178.780 176.600 -0.054 0.000 0.987 518 E CA 1.810 58.166 56.400 -0.073 0.000 0.799 518 E CB -0.533 29.132 29.700 -0.059 0.000 0.752 518 E HN 0.586 nan 8.360 nan 0.000 0.449 519 M N 0.116 119.695 119.600 -0.035 0.000 2.149 519 M HA -0.132 4.349 4.480 0.000 0.000 0.261 519 M C 2.184 178.402 176.300 -0.136 0.000 1.064 519 M CA 1.695 56.983 55.300 -0.019 0.000 1.102 519 M CB -0.127 32.513 32.600 0.067 0.000 1.369 519 M HN 0.257 nan 8.290 nan 0.000 0.408 520 M N -1.380 118.056 119.600 -0.274 0.000 2.561 520 M HA -0.033 4.447 4.480 0.000 0.000 0.238 520 M C 1.480 177.648 176.300 -0.219 0.000 1.131 520 M CA 0.642 55.572 55.300 -0.617 0.000 1.046 520 M CB -0.136 32.098 32.600 -0.610 0.000 1.532 520 M HN 0.054 nan 8.290 nan 0.000 0.497 521 K N 1.217 121.565 120.400 -0.086 0.000 2.418 521 K HA 0.054 4.374 4.320 0.000 0.000 0.195 521 K C -0.066 176.565 176.600 0.052 0.000 1.035 521 K CA 0.498 56.782 56.287 -0.006 0.000 1.003 521 K CB 0.284 32.771 32.500 -0.020 0.000 0.793 521 K HN 0.366 nan 8.250 nan 0.000 0.494 522 K N 2.044 122.493 120.400 0.082 0.000 2.248 522 K HA 0.130 4.450 4.320 0.000 0.000 0.281 522 K C -0.414 176.301 176.600 0.192 0.000 1.054 522 K CA -0.186 56.169 56.287 0.112 0.000 0.903 522 K CB 1.264 33.821 32.500 0.094 0.000 1.077 522 K HN 0.041 nan 8.250 nan 0.000 0.474 523 E N 0.845 121.126 120.200 0.134 0.000 2.529 523 E HA -0.092 4.258 4.350 0.000 0.000 0.259 523 E C 0.804 177.461 176.600 0.095 0.000 0.966 523 E CA 0.765 57.238 56.400 0.121 0.000 0.937 523 E CB 0.274 30.021 29.700 0.078 0.000 0.923 523 E HN 0.895 nan 8.360 nan 0.000 0.468 524 G N 3.433 112.268 108.800 0.058 0.000 2.198 524 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 524 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 524 G C 0.716 175.557 174.900 -0.097 0.000 1.025 524 G CA 0.751 45.830 45.100 -0.035 0.000 0.769 524 G HN 0.919 nan 8.290 nan 0.000 0.507 525 H N -0.424 118.688 119.070 0.069 0.000 2.460 525 H HA -0.220 4.336 4.556 0.000 0.000 0.297 525 H C 1.937 177.268 175.328 0.005 0.000 1.103 525 H CA 1.699 57.771 56.048 0.040 0.000 1.292 525 H CB -0.613 29.180 29.762 0.052 0.000 1.376 525 H HN 0.870 nan 8.280 nan 0.000 0.531 526 H N -0.819 118.014 119.070 -0.396 0.000 2.559 526 H HA 0.104 4.660 4.556 0.000 0.000 0.273 526 H C 0.465 175.619 175.328 -0.290 0.000 1.000 526 H CA 0.296 56.153 56.048 -0.319 0.000 1.195 526 H CB -0.220 29.271 29.762 -0.450 0.000 1.368 526 H HN 0.371 nan 8.280 nan 0.000 0.592 527 H N 0.000 118.889 119.070 -0.302 0.000 2.539 527 H HA 0.000 4.556 4.556 0.000 0.000 0.296 527 H CA 0.000 55.922 56.048 -0.210 0.000 1.023 527 H CB 0.000 29.602 29.762 -0.266 0.000 1.292 527 H HN 0.000 nan 8.280 nan 0.000 0.496