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_A 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 VEMM 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 0.000 174.356 174.700 -0.573 0.000 1.109 357 T CA 0.000 61.890 62.100 -0.351 0.000 1.349 357 T CB 0.000 68.735 68.868 -0.222 0.000 0.612 358 F N 2.834 122.777 119.950 -0.011 0.000 2.561 358 F HA 0.792 5.319 4.527 0.000 0.000 0.321 358 F C -0.081 175.728 175.800 0.015 0.000 1.065 358 F CA -1.000 57.006 58.000 0.010 0.000 0.934 358 F CB 2.331 41.350 39.000 0.032 0.000 1.215 358 F HN 0.259 nan 8.300 nan 0.000 0.471 359 V N 3.315 123.383 119.914 0.258 0.000 2.325 359 V HA 0.298 4.418 4.120 0.001 0.000 0.280 359 V C -0.735 175.515 176.094 0.260 0.000 1.016 359 V CA -0.847 61.586 62.300 0.221 0.000 0.818 359 V CB 1.494 33.406 31.823 0.149 0.000 1.019 359 V HN 0.581 nan 8.190 nan 0.000 0.434 360 V N 7.985 128.043 119.914 0.240 0.000 2.432 360 V HA 0.649 4.770 4.120 0.001 0.000 0.271 360 V C -0.389 175.825 176.094 0.199 0.000 1.046 360 V CA -0.076 62.338 62.300 0.189 0.000 0.945 360 V CB 1.156 33.055 31.823 0.127 0.000 0.992 360 V HN 0.744 nan 8.190 nan 0.000 0.471 361 L N 4.039 125.350 121.223 0.148 0.000 2.333 361 L HA 0.838 5.178 4.340 0.001 0.000 0.263 361 L C -1.503 175.348 176.870 -0.031 0.000 1.014 361 L CA -0.515 54.383 54.840 0.096 0.000 0.820 361 L CB 2.319 44.454 42.059 0.127 0.000 1.352 361 L HN 0.727 nan 8.230 nan 0.000 0.421 362 D N 1.501 121.878 120.400 -0.038 0.000 2.990 362 D HA 0.485 5.125 4.640 0.001 0.000 0.227 362 D C -1.734 174.623 176.300 0.095 0.000 1.249 362 D CA -0.117 53.871 54.000 -0.021 0.000 0.891 362 D CB 2.194 43.038 40.800 0.073 0.000 1.647 362 D HN 0.341 nan 8.370 nan 0.000 0.530 363 F N 1.158 121.155 119.950 0.078 0.000 2.483 363 F HA 0.479 5.006 4.527 0.000 0.000 0.329 363 F C 0.717 176.522 175.800 0.009 0.000 1.064 363 F CA -0.937 57.072 58.000 0.016 0.000 0.986 363 F CB 1.443 40.447 39.000 0.006 0.000 1.218 363 F HN 0.213 nan 8.300 nan 0.000 0.484 364 E N 0.215 120.516 120.200 0.169 0.000 2.195 364 E HA 0.533 4.884 4.350 0.001 0.000 0.271 364 E C -0.638 175.945 176.600 -0.028 0.000 0.923 364 E CA -0.424 56.012 56.400 0.060 0.000 0.790 364 E CB 1.540 31.253 29.700 0.022 0.000 1.155 364 E HN 0.659 nan 8.360 nan 0.000 0.402 365 T N -0.945 113.587 114.554 -0.036 0.000 2.907 365 T HA 0.358 4.708 4.350 0.001 0.000 0.290 365 T C 0.881 175.555 174.700 -0.043 0.000 1.066 365 T CA -0.077 61.963 62.100 -0.100 0.000 1.012 365 T CB 1.130 69.880 68.868 -0.196 0.000 1.184 365 T HN 0.394 nan 8.240 nan 0.000 0.522 366 T N -1.982 112.563 114.554 -0.014 0.000 3.113 366 T HA 0.495 4.845 4.350 0.001 0.000 0.263 366 T C 1.115 175.850 174.700 0.059 0.000 1.143 366 T CA 0.401 62.516 62.100 0.025 0.000 1.090 366 T CB -0.705 68.188 68.868 0.043 0.000 0.922 366 T HN 1.545 nan 8.240 nan 0.000 0.521 367 G N 0.016 108.866 108.800 0.084 0.000 2.324 367 G HA2 0.377 4.338 3.960 0.001 0.000 0.293 367 G HA3 0.377 4.338 3.960 0.001 0.000 0.293 367 G C -0.842 174.195 174.900 0.228 0.000 1.297 367 G CA -0.604 44.567 45.100 0.118 0.000 0.853 367 G HN 0.016 nan 8.290 nan 0.000 0.535 368 L N 0.648 122.023 121.223 0.254 0.000 2.616 368 L HA 0.347 4.687 4.340 0.001 0.000 0.229 368 L C 0.743 177.961 176.870 0.580 0.000 1.110 368 L CA 0.001 55.100 54.840 0.433 0.000 0.884 368 L CB 0.044 42.204 42.059 0.169 0.000 1.115 368 L HN 0.596 nan 8.230 nan 0.000 0.481 369 D N 1.315 121.961 120.400 0.410 0.000 2.338 369 D HA 0.084 4.724 4.640 0.001 0.000 0.255 369 D C -1.482 174.975 176.300 0.262 0.000 1.237 369 D CA -1.781 52.391 54.000 0.287 0.000 0.883 369 D CB 1.734 42.643 40.800 0.181 0.000 1.087 369 D HN 0.031 nan 8.370 nan 0.000 0.485 370 P HA -0.164 nan 4.420 nan 0.000 0.220 370 P C 0.897 178.048 177.300 -0.249 0.000 1.148 370 P CA 1.060 63.990 63.100 -0.283 0.000 0.803 370 P CB 0.354 31.907 31.700 -0.245 0.000 0.782 371 Q N -0.342 119.399 119.800 -0.099 0.000 2.364 371 Q HA -0.020 4.321 4.340 0.001 0.000 0.207 371 Q C 1.789 177.752 176.000 -0.061 0.000 0.970 371 Q CA 1.473 57.217 55.803 -0.099 0.000 0.888 371 Q CB -0.062 28.649 28.738 -0.045 0.000 0.951 371 Q HN 0.316 nan 8.270 nan 0.000 0.469 372 V N -5.580 114.358 119.914 0.041 0.000 3.283 372 V HA 0.202 4.322 4.120 0.001 0.000 0.265 372 V C -0.017 176.230 176.094 0.255 0.000 1.672 372 V CA -0.422 61.946 62.300 0.112 0.000 1.020 372 V CB 0.599 32.477 31.823 0.092 0.000 0.854 372 V HN -0.090 nan 8.190 nan 0.000 0.408 373 D N 1.914 122.532 120.400 0.363 0.000 2.329 373 D HA 0.539 5.180 4.640 0.001 0.000 0.246 373 D C -0.436 176.265 176.300 0.669 0.000 1.111 373 D CA 0.151 54.429 54.000 0.463 0.000 0.941 373 D CB 1.825 42.928 40.800 0.505 0.000 1.169 373 D HN 0.608 nan 8.370 nan 0.000 0.441 374 E N 0.150 120.549 120.200 0.333 0.000 2.299 374 E HA 0.462 4.812 4.350 0.001 0.000 0.265 374 E C -0.455 176.007 176.600 -0.229 0.000 0.911 374 E CA -0.800 55.578 56.400 -0.036 0.000 0.789 374 E CB 2.176 31.752 29.700 -0.206 0.000 1.246 374 E HN 0.261 nan 8.360 nan 0.000 0.427 375 I N 3.382 123.627 120.570 -0.542 0.000 2.301 375 I HA 0.135 4.306 4.170 0.001 0.000 0.292 375 I C 1.098 176.960 176.117 -0.425 0.000 1.046 375 I CA 0.080 61.063 61.300 -0.527 0.000 1.282 375 I CB 0.311 37.849 38.000 -0.771 0.000 1.409 375 I HN 0.556 nan 8.210 nan 0.000 0.484 376 I N 1.640 122.040 120.570 -0.283 0.000 3.968 376 I HA 0.400 4.570 4.170 0.001 0.000 0.328 376 I C 0.440 176.436 176.117 -0.203 0.000 1.290 376 I CA 0.211 61.377 61.300 -0.222 0.000 1.163 376 I CB 0.347 38.259 38.000 -0.148 0.000 1.024 376 I HN 0.538 nan 8.210 nan 0.000 0.413 377 E N 1.633 121.717 120.200 -0.193 0.000 2.331 377 E HA 0.621 4.971 4.350 0.001 0.000 0.275 377 E C -1.561 174.964 176.600 -0.125 0.000 0.895 377 E CA -0.738 55.567 56.400 -0.158 0.000 0.753 377 E CB 2.989 32.664 29.700 -0.042 0.000 1.216 377 E HN 0.235 nan 8.360 nan 0.000 0.434 378 I N 2.606 123.084 120.570 -0.153 0.000 2.436 378 I HA 0.491 4.661 4.170 0.001 0.000 0.289 378 I C -0.035 176.136 176.117 0.090 0.000 1.010 378 I CA -0.707 60.580 61.300 -0.021 0.000 1.098 378 I CB 2.098 39.917 38.000 -0.300 0.000 1.266 378 I HN 0.550 nan 8.210 nan 0.000 0.434 379 G N 4.642 113.571 108.800 0.213 0.000 2.544 379 G HA2 0.796 4.757 3.960 0.001 0.000 0.313 379 G HA3 0.796 4.757 3.960 0.001 0.000 0.313 379 G C -1.284 173.749 174.900 0.223 0.000 1.316 379 G CA -0.453 44.783 45.100 0.228 0.000 0.944 379 G HN 0.744 nan 8.290 nan 0.000 0.489 380 A N 1.337 124.316 122.820 0.266 0.000 2.455 380 A HA 0.788 5.108 4.320 0.001 0.000 0.300 380 A C -1.012 176.797 177.584 0.375 0.000 1.040 380 A CA -0.671 51.597 52.037 0.384 0.000 0.697 380 A CB 2.077 21.474 19.000 0.662 0.000 1.265 380 A HN 1.994 nan 8.150 nan 0.000 0.407 381 V N 1.695 121.823 119.914 0.356 0.000 2.540 381 V HA 0.750 4.870 4.120 0.001 0.000 0.302 381 V C -0.415 175.883 176.094 0.340 0.000 1.035 381 V CA -0.651 61.847 62.300 0.330 0.000 0.873 381 V CB 1.508 33.450 31.823 0.197 0.000 0.992 381 V HN 0.972 nan 8.190 nan 0.000 0.428 382 K N 6.407 127.011 120.400 0.339 0.000 2.213 382 K HA 0.665 4.986 4.320 0.001 0.000 0.270 382 K C -1.228 175.463 176.600 0.152 0.000 1.002 382 K CA -0.643 55.748 56.287 0.173 0.000 0.868 382 K CB 1.255 33.759 32.500 0.006 0.000 1.093 382 K HN 0.826 nan 8.250 nan 0.000 0.454 383 I N 3.795 124.462 120.570 0.162 0.000 2.436 383 I HA 0.262 4.432 4.170 0.001 0.000 0.289 383 I C -0.630 175.591 176.117 0.172 0.000 1.010 383 I CA -0.749 60.654 61.300 0.172 0.000 1.098 383 I CB 1.973 40.093 38.000 0.201 0.000 1.266 383 I HN 0.618 nan 8.210 nan 0.000 0.434 384 Q N 3.838 123.708 119.800 0.117 0.000 2.331 384 Q HA 0.417 4.757 4.340 0.001 0.000 0.272 384 Q C 0.211 176.261 176.000 0.084 0.000 1.062 384 Q CA -0.481 55.376 55.803 0.091 0.000 0.806 384 Q CB 2.314 31.072 28.738 0.034 0.000 1.312 384 Q HN 0.933 nan 8.270 nan 0.000 0.431 385 G N 2.058 110.911 108.800 0.088 0.000 2.371 385 G HA2 -0.231 3.729 3.960 0.001 0.000 0.299 385 G HA3 -0.231 3.729 3.960 0.001 0.000 0.299 385 G C 0.735 175.676 174.900 0.068 0.000 1.014 385 G CA 0.827 45.969 45.100 0.070 0.000 1.097 385 G HN 1.502 nan 8.290 nan 0.000 0.512 386 G N -1.718 107.133 108.800 0.085 0.000 2.179 386 G HA2 -0.208 3.752 3.960 0.001 0.000 0.257 386 G HA3 -0.208 3.752 3.960 0.001 0.000 0.257 386 G C 0.156 175.089 174.900 0.054 0.000 1.010 386 G CA 1.253 46.389 45.100 0.060 0.000 0.736 386 G HN 1.254 nan 8.290 nan 0.000 0.513 387 Q N -1.442 118.398 119.800 0.067 0.000 2.416 387 Q HA 0.578 4.918 4.340 0.001 0.000 0.281 387 Q C -0.889 175.157 176.000 0.076 0.000 1.067 387 Q CA -1.149 54.691 55.803 0.061 0.000 0.809 387 Q CB 1.811 30.579 28.738 0.051 0.000 1.418 387 Q HN 0.130 nan 8.270 nan 0.000 0.411 388 I N 1.961 122.576 120.570 0.074 0.000 2.363 388 I HA -0.033 4.138 4.170 0.001 0.000 0.292 388 I C 1.149 177.320 176.117 0.091 0.000 1.075 388 I CA 0.393 61.748 61.300 0.091 0.000 1.333 388 I CB 0.966 39.018 38.000 0.087 0.000 1.415 388 I HN 0.546 nan 8.210 nan 0.000 0.502 389 V N 1.531 121.506 119.914 0.101 0.000 3.307 389 V HA 0.379 4.499 4.120 0.001 0.000 0.253 389 V C 0.406 176.577 176.094 0.129 0.000 1.149 389 V CA 0.610 62.966 62.300 0.093 0.000 1.112 389 V CB -0.008 31.854 31.823 0.066 0.000 0.777 389 V HN 0.707 nan 8.190 nan 0.000 0.464 390 D N -1.228 119.284 120.400 0.187 0.000 2.742 390 D HA 0.451 5.091 4.640 0.001 0.000 0.262 390 D C -1.610 174.922 176.300 0.386 0.000 1.240 390 D CA -0.321 53.849 54.000 0.283 0.000 0.752 390 D CB 2.491 43.508 40.800 0.362 0.000 1.290 390 D HN 0.309 nan 8.370 nan 0.000 0.420 391 E N 0.394 120.791 120.200 0.328 0.000 2.314 391 E HA 0.524 4.874 4.350 0.001 0.000 0.272 391 E C -1.758 174.836 176.600 -0.011 0.000 0.884 391 E CA -0.698 55.823 56.400 0.202 0.000 0.753 391 E CB 2.135 31.895 29.700 0.100 0.000 1.213 391 E HN 0.342 nan 8.360 nan 0.000 0.432 392 Y N 2.974 123.084 120.300 -0.316 0.000 2.442 392 Y HA 0.510 5.061 4.550 0.000 0.000 0.344 392 Y C -1.601 174.219 175.900 -0.133 0.000 0.976 392 Y CA -0.505 57.306 58.100 -0.483 0.000 1.040 392 Y CB 1.508 39.290 38.460 -1.131 0.000 1.228 392 Y HN 0.583 nan 8.280 nan 0.000 0.451 393 H N 4.060 122.723 119.070 -0.677 0.000 3.099 393 H HA 0.474 5.031 4.556 0.000 0.000 0.342 393 H C -1.909 173.094 175.328 -0.541 0.000 1.054 393 H CA -0.278 55.494 56.048 -0.460 0.000 1.328 393 H CB 1.732 31.352 29.762 -0.236 0.000 1.876 393 H HN 0.814 nan 8.280 nan 0.000 0.495 394 T N 3.156 117.163 114.554 -0.913 0.000 2.900 394 T HA 0.421 4.772 4.350 0.001 0.000 0.303 394 T C -0.094 174.205 174.700 -0.668 0.000 1.142 394 T CA -0.942 60.703 62.100 -0.759 0.000 1.007 394 T CB 2.140 70.727 68.868 -0.467 0.000 1.156 394 T HN 0.313 nan 8.240 nan 0.000 0.490 395 L N 1.195 122.134 121.223 -0.475 0.000 2.453 395 L HA 0.612 4.952 4.340 0.001 0.000 0.261 395 L C -0.232 176.491 176.870 -0.244 0.000 1.179 395 L CA -0.720 53.945 54.840 -0.293 0.000 0.813 395 L CB 0.445 42.388 42.059 -0.193 0.000 1.110 395 L HN 0.557 nan 8.230 nan 0.000 0.466 396 I N 1.522 121.965 120.570 -0.213 0.000 2.548 396 I HA 0.213 4.384 4.170 0.001 0.000 0.287 396 I C -0.403 175.611 176.117 -0.172 0.000 1.103 396 I CA -0.709 60.469 61.300 -0.202 0.000 1.049 396 I CB 1.887 39.732 38.000 -0.258 0.000 1.232 396 I HN 0.509 nan 8.210 nan 0.000 0.429 397 K N 8.166 128.484 120.400 -0.135 0.000 2.402 397 K HA 0.245 4.566 4.320 0.001 0.000 0.285 397 K C -2.256 174.275 176.600 -0.115 0.000 1.054 397 K CA -1.146 55.077 56.287 -0.107 0.000 1.001 397 K CB 0.640 33.093 32.500 -0.079 0.000 0.946 397 K HN 0.228 nan 8.250 nan 0.000 0.473 398 P HA 0.061 nan 4.420 nan 0.000 0.278 398 P C -0.137 177.138 177.300 -0.041 0.000 1.238 398 P CA -0.288 62.756 63.100 -0.093 0.000 0.794 398 P CB 1.516 33.172 31.700 -0.075 0.000 0.955 399 S N 1.319 117.013 115.700 -0.011 0.000 2.400 399 S HA -0.127 4.344 4.470 0.001 0.000 0.232 399 S C 1.029 175.642 174.600 0.021 0.000 1.025 399 S CA 1.211 59.423 58.200 0.019 0.000 0.993 399 S CB -0.274 62.962 63.200 0.059 0.000 0.808 399 S HN 0.466 nan 8.310 nan 0.000 0.478 400 R N 1.671 122.186 120.500 0.025 0.000 2.439 400 R HA 0.198 4.538 4.340 0.001 0.000 0.310 400 R C -0.558 175.751 176.300 0.015 0.000 0.955 400 R CA -0.450 55.667 56.100 0.028 0.000 0.853 400 R CB 1.257 31.588 30.300 0.052 0.000 1.171 400 R HN 0.423 nan 8.270 nan 0.000 0.449 401 E N 3.913 124.118 120.200 0.007 0.000 2.422 401 E HA -0.006 4.344 4.350 0.001 0.000 0.260 401 E C -0.172 176.428 176.600 -0.000 0.000 1.108 401 E CA -0.387 56.012 56.400 -0.003 0.000 0.943 401 E CB 1.069 30.766 29.700 -0.005 0.000 0.961 401 E HN 0.470 nan 8.360 nan 0.000 0.443 402 I N 2.384 122.949 120.570 -0.009 0.000 2.648 402 I HA -0.053 4.117 4.170 0.001 0.000 0.284 402 I C 0.460 176.577 176.117 -0.001 0.000 1.153 402 I CA 0.038 61.334 61.300 -0.007 0.000 1.426 402 I CB 0.630 38.620 38.000 -0.018 0.000 1.381 402 I HN 0.770 nan 8.210 nan 0.000 0.571 403 S N 7.004 122.707 115.700 0.006 0.000 2.600 403 S HA 0.241 4.712 4.470 0.001 0.000 0.265 403 S C 1.137 175.738 174.600 0.002 0.000 1.325 403 S CA -0.399 57.806 58.200 0.007 0.000 1.002 403 S CB 1.281 64.490 63.200 0.014 0.000 0.921 403 S HN 0.751 nan 8.310 nan 0.000 0.554 404 R N 0.825 121.326 120.500 0.002 0.000 2.092 404 R HA -0.028 4.312 4.340 0.001 0.000 0.231 404 R C 2.260 178.560 176.300 0.000 0.000 1.119 404 R CA 1.469 57.569 56.100 -0.000 0.000 0.970 404 R CB -0.340 29.960 30.300 -0.000 0.000 0.864 404 R HN 0.692 nan 8.270 nan 0.000 0.440 405 K N -0.123 120.279 120.400 0.003 0.000 2.147 405 K HA -0.063 4.257 4.320 0.001 0.000 0.205 405 K C 2.146 178.747 176.600 0.002 0.000 1.049 405 K CA 1.387 57.676 56.287 0.004 0.000 0.936 405 K CB 0.017 32.522 32.500 0.008 0.000 0.722 405 K HN 0.010 nan 8.250 nan 0.000 0.446 406 S N 0.303 116.004 115.700 0.003 0.000 2.371 406 S HA -0.063 4.407 4.470 0.001 0.000 0.224 406 S C 2.001 176.597 174.600 -0.007 0.000 1.029 406 S CA 0.907 59.106 58.200 -0.001 0.000 0.978 406 S CB -0.034 63.167 63.200 0.002 0.000 0.833 406 S HN 0.202 nan 8.310 nan 0.000 0.466 407 S N 1.440 117.136 115.700 -0.007 0.000 2.370 407 S HA -0.149 4.321 4.470 0.001 0.000 0.226 407 S C 1.840 176.434 174.600 -0.009 0.000 1.033 407 S CA 1.198 59.392 58.200 -0.010 0.000 1.011 407 S CB -0.279 62.915 63.200 -0.010 0.000 0.852 407 S HN 0.540 nan 8.310 nan 0.000 0.457 408 E N 0.341 120.536 120.200 -0.007 0.000 2.072 408 E HA -0.048 4.302 4.350 0.001 0.000 0.191 408 E C 1.976 178.571 176.600 -0.008 0.000 0.985 408 E CA 0.970 57.366 56.400 -0.007 0.000 0.801 408 E CB -0.163 29.534 29.700 -0.005 0.000 0.750 408 E HN 0.489 nan 8.360 nan 0.000 0.452 409 I N 0.749 121.315 120.570 -0.007 0.000 2.286 409 I HA -0.189 3.981 4.170 0.001 0.000 0.245 409 I C 2.602 178.714 176.117 -0.008 0.000 1.104 409 I CA 1.462 62.758 61.300 -0.007 0.000 1.397 409 I CB -0.214 37.780 38.000 -0.009 0.000 1.072 409 I HN 0.200 nan 8.210 nan 0.000 0.417 410 T N -2.799 111.749 114.554 -0.010 0.000 3.037 410 T HA 0.271 4.622 4.350 0.001 0.000 0.252 410 T C 1.663 176.358 174.700 -0.008 0.000 1.073 410 T CA 0.553 62.648 62.100 -0.008 0.000 1.091 410 T CB 0.579 69.440 68.868 -0.012 0.000 0.935 410 T HN 0.474 nan 8.240 nan 0.000 0.488 411 G N 1.519 110.312 108.800 -0.011 0.000 2.179 411 G HA2 -0.205 3.755 3.960 0.001 0.000 0.260 411 G HA3 -0.205 3.755 3.960 0.001 0.000 0.260 411 G C 0.004 174.896 174.900 -0.013 0.000 0.977 411 G CA 0.124 45.217 45.100 -0.012 0.000 0.641 411 G HN 0.657 nan 8.290 nan 0.000 0.533 412 I N 2.445 123.007 120.570 -0.015 0.000 2.331 412 I HA 0.455 4.625 4.170 0.001 0.000 0.292 412 I C 1.003 177.107 176.117 -0.022 0.000 0.998 412 I CA -0.075 61.213 61.300 -0.020 0.000 1.267 412 I CB 1.508 39.492 38.000 -0.028 0.000 1.386 412 I HN 0.248 nan 8.210 nan 0.000 0.476 413 T N 1.072 115.612 114.554 -0.023 0.000 2.943 413 T HA 0.303 4.654 4.350 0.001 0.000 0.284 413 T C 0.708 175.392 174.700 -0.026 0.000 1.015 413 T CA -0.741 61.346 62.100 -0.022 0.000 1.042 413 T CB 1.827 70.684 68.868 -0.019 0.000 1.055 413 T HN 0.583 nan 8.240 nan 0.000 0.500 414 Q N 0.300 120.086 119.800 -0.023 0.000 2.082 414 Q HA -0.256 4.084 4.340 0.001 0.000 0.211 414 Q C 2.167 178.152 176.000 -0.026 0.000 1.002 414 Q CA 2.359 58.148 55.803 -0.023 0.000 0.868 414 Q CB -0.255 28.473 28.738 -0.017 0.000 0.931 414 Q HN 0.913 nan 8.270 nan 0.000 0.414 415 E N 0.151 120.338 120.200 -0.023 0.000 2.058 415 E HA -0.203 4.147 4.350 0.001 0.000 0.194 415 E C 1.828 178.411 176.600 -0.029 0.000 0.997 415 E CA 1.378 57.764 56.400 -0.024 0.000 0.801 415 E CB -0.020 29.668 29.700 -0.020 0.000 0.746 415 E HN 0.312 nan 8.360 nan 0.000 0.450 416 M N -0.316 119.266 119.600 -0.030 0.000 2.346 416 M HA -0.149 4.331 4.480 0.001 0.000 0.263 416 M C 1.541 177.813 176.300 -0.046 0.000 1.064 416 M CA 1.058 56.337 55.300 -0.036 0.000 1.083 416 M CB 0.077 32.657 32.600 -0.033 0.000 1.399 416 M HN 0.178 nan 8.290 nan 0.000 0.435 417 L N -1.032 120.163 121.223 -0.047 0.000 2.585 417 L HA 0.016 4.356 4.340 0.001 0.000 0.226 417 L C 2.066 178.905 176.870 -0.052 0.000 1.113 417 L CA -0.193 54.613 54.840 -0.058 0.000 0.876 417 L CB -0.267 41.756 42.059 -0.060 0.000 1.072 417 L HN 0.174 nan 8.230 nan 0.000 0.468 418 E N 1.327 121.502 120.200 -0.042 0.000 2.038 418 E HA -0.260 4.091 4.350 0.001 0.000 0.195 418 E C 1.449 178.026 176.600 -0.038 0.000 1.000 418 E CA 2.036 58.415 56.400 -0.036 0.000 0.803 418 E CB -0.447 29.236 29.700 -0.029 0.000 0.750 418 E HN 0.754 nan 8.360 nan 0.000 0.448 419 N N 0.541 119.217 118.700 -0.041 0.000 2.461 419 N HA -0.049 4.691 4.740 0.001 0.000 0.188 419 N C 0.406 175.885 175.510 -0.051 0.000 1.134 419 N CA 0.162 53.188 53.050 -0.041 0.000 0.878 419 N CB 0.279 38.743 38.487 -0.039 0.000 0.972 419 N HN -0.152 nan 8.380 nan 0.000 0.456 420 K N 1.319 121.682 120.400 -0.061 0.000 2.098 420 K HA 0.239 4.559 4.320 0.001 0.000 0.257 420 K C 0.258 176.814 176.600 -0.073 0.000 0.999 420 K CA -0.432 55.808 56.287 -0.078 0.000 0.924 420 K CB 1.051 33.491 32.500 -0.099 0.000 1.028 420 K HN 0.147 nan 8.250 nan 0.000 0.466 421 R N 0.163 120.615 120.500 -0.080 0.000 2.801 421 R HA 0.109 4.449 4.340 0.001 0.000 0.273 421 R C 0.513 176.764 176.300 -0.082 0.000 1.080 421 R CA -0.087 55.972 56.100 -0.068 0.000 1.197 421 R CB 0.188 30.453 30.300 -0.059 0.000 1.109 421 R HN 0.753 nan 8.270 nan 0.000 0.535 422 S N 0.339 115.998 115.700 -0.069 0.000 2.722 422 S HA 0.229 4.700 4.470 0.001 0.000 0.292 422 S C 1.414 175.957 174.600 -0.095 0.000 1.135 422 S CA -0.878 57.273 58.200 -0.081 0.000 1.003 422 S CB 0.778 63.949 63.200 -0.049 0.000 1.067 422 S HN 0.469 nan 8.310 nan 0.000 0.546 423 I N 0.449 120.937 120.570 -0.138 0.000 2.236 423 I HA -0.222 3.948 4.170 0.001 0.000 0.249 423 I C 1.955 178.037 176.117 -0.058 0.000 1.102 423 I CA 1.425 62.632 61.300 -0.156 0.000 1.365 423 I CB -2.564 35.297 38.000 -0.231 0.000 1.051 423 I HN 0.781 nan 8.210 nan 0.000 0.420 424 E N 0.885 121.073 120.200 -0.019 0.000 2.150 424 E HA -0.146 4.204 4.350 0.001 0.000 0.193 424 E C 2.101 178.705 176.600 0.007 0.000 0.985 424 E CA 0.874 57.281 56.400 0.013 0.000 0.814 424 E CB -0.204 29.509 29.700 0.022 0.000 0.752 424 E HN 0.564 nan 8.360 nan 0.000 0.466 425 E N 0.511 120.709 120.200 -0.004 0.000 2.046 425 E HA -0.108 4.242 4.350 0.001 0.000 0.190 425 E C 2.231 178.843 176.600 0.020 0.000 0.982 425 E CA 1.044 57.446 56.400 0.004 0.000 0.800 425 E CB 0.179 29.873 29.700 -0.009 0.000 0.756 425 E HN 0.140 nan 8.360 nan 0.000 0.449 426 V N 1.592 121.511 119.914 0.007 0.000 2.379 426 V HA -0.147 3.973 4.120 0.001 0.000 0.243 426 V C 2.505 178.652 176.094 0.087 0.000 1.035 426 V CA 0.704 63.030 62.300 0.043 0.000 1.035 426 V CB -0.372 31.436 31.823 -0.024 0.000 0.673 426 V HN 0.232 nan 8.190 nan 0.000 0.457 427 L N 0.279 121.524 121.223 0.038 0.000 2.034 427 L HA -0.200 4.141 4.340 0.001 0.000 0.217 427 L C 0.027 176.937 176.870 0.068 0.000 1.077 427 L CA 2.380 57.257 54.840 0.062 0.000 0.769 427 L CB -1.569 40.498 42.059 0.013 0.000 0.890 427 L HN 0.393 nan 8.230 nan 0.000 0.435 428 P HA -0.162 nan 4.420 nan 0.000 0.216 428 P C 1.306 178.635 177.300 0.049 0.000 1.153 428 P CA 1.155 64.274 63.100 0.032 0.000 0.844 428 P CB -0.018 31.700 31.700 0.031 0.000 0.787 429 E N -0.886 119.366 120.200 0.087 0.000 2.033 429 E HA -0.245 4.105 4.350 0.001 0.000 0.199 429 E C 1.875 178.534 176.600 0.099 0.000 1.011 429 E CA 1.229 57.703 56.400 0.123 0.000 0.815 429 E CB -0.638 29.174 29.700 0.188 0.000 0.755 429 E HN 0.039 nan 8.360 nan 0.000 0.451 430 F N 1.065 120.951 119.950 -0.107 0.000 2.126 430 F HA -0.185 4.342 4.527 0.001 0.000 0.299 430 F C 2.064 177.793 175.800 -0.120 0.000 1.096 430 F CA 1.195 58.995 58.000 -0.333 0.000 1.255 430 F CB -0.386 38.429 39.000 -0.308 0.000 0.997 430 F HN 0.059 nan 8.300 nan 0.000 0.479 431 L N 0.117 121.226 121.223 -0.189 0.000 2.191 431 L HA -0.092 4.248 4.340 0.001 0.000 0.212 431 L C 2.719 179.504 176.870 -0.141 0.000 1.103 431 L CA 1.590 56.293 54.840 -0.228 0.000 0.769 431 L CB -1.303 40.685 42.059 -0.119 0.000 0.908 431 L HN 0.284 nan 8.230 nan 0.000 0.438 432 G N -1.283 107.476 108.800 -0.069 0.000 2.402 432 G HA2 -0.330 3.631 3.960 0.001 0.000 0.216 432 G HA3 -0.330 3.631 3.960 0.001 0.000 0.216 432 G C 1.541 176.427 174.900 -0.023 0.000 1.162 432 G CA 0.562 45.652 45.100 -0.018 0.000 0.777 432 G HN 0.355 nan 8.290 nan 0.000 0.539 433 F N 1.050 120.874 119.950 -0.210 0.000 2.134 433 F HA 0.214 4.741 4.527 0.001 0.000 0.299 433 F C 1.429 177.094 175.800 -0.226 0.000 1.097 433 F CA 0.255 58.134 58.000 -0.202 0.000 1.264 433 F CB -0.169 38.653 39.000 -0.297 0.000 1.001 433 F HN -0.071 nan 8.300 nan 0.000 0.479 434 L N 0.251 121.247 121.223 -0.378 0.000 2.482 434 L HA 0.240 4.580 4.340 0.001 0.000 0.242 434 L C -0.359 176.401 176.870 -0.184 0.000 1.210 434 L CA -0.065 54.587 54.840 -0.313 0.000 0.819 434 L CB 0.350 42.239 42.059 -0.283 0.000 1.203 434 L HN 0.092 nan 8.230 nan 0.000 0.495 435 E N 0.325 120.467 120.200 -0.097 0.000 7.211 435 E HA -0.068 4.283 4.350 0.001 0.000 0.259 435 E C -0.735 175.821 176.600 -0.074 0.000 0.891 435 E CA 0.252 56.622 56.400 -0.050 0.000 1.712 435 E CB -0.090 29.577 29.700 -0.054 0.000 0.899 435 E HN 0.801 nan 8.360 nan 0.000 0.335 436 D N 0.807 121.174 120.400 -0.055 0.000 3.562 436 D HA -0.187 4.453 4.640 0.001 0.000 0.214 436 D C -0.434 175.810 176.300 -0.093 0.000 1.107 436 D CA 1.947 55.899 54.000 -0.080 0.000 2.251 436 D CB -1.123 39.618 40.800 -0.099 0.000 1.226 436 D HN 0.494 nan 8.370 nan 0.000 0.493 437 S N 1.348 116.985 115.700 -0.104 0.000 2.571 437 S HA 0.110 4.581 4.470 0.001 0.000 0.298 437 S C 0.587 175.154 174.600 -0.056 0.000 1.280 437 S CA 0.110 58.242 58.200 -0.113 0.000 1.052 437 S CB 0.296 63.444 63.200 -0.087 0.000 0.799 437 S HN 0.315 nan 8.310 nan 0.000 0.501 438 I N 3.049 123.564 120.570 -0.092 0.000 2.441 438 I HA 0.240 4.410 4.170 0.001 0.000 0.287 438 I C 0.497 176.754 176.117 0.233 0.000 1.049 438 I CA -0.353 60.987 61.300 0.067 0.000 1.381 438 I CB 0.279 38.341 38.000 0.103 0.000 1.409 438 I HN 0.675 nan 8.210 nan 0.000 0.523 439 I N 6.442 127.169 120.570 0.262 0.000 2.396 439 I HA 0.479 4.650 4.170 0.001 0.000 0.292 439 I C -0.699 175.597 176.117 0.298 0.000 0.999 439 I CA -0.178 61.299 61.300 0.296 0.000 1.310 439 I CB 1.530 39.725 38.000 0.326 0.000 1.404 439 I HN 0.200 nan 8.210 nan 0.000 0.496 440 V N 6.837 126.899 119.914 0.247 0.000 2.495 440 V HA 0.931 5.052 4.120 0.001 0.000 0.298 440 V C 0.175 176.363 176.094 0.156 0.000 1.031 440 V CA -0.118 62.291 62.300 0.181 0.000 0.871 440 V CB 1.005 32.888 31.823 0.099 0.000 0.988 440 V HN 1.071 nan 8.190 nan 0.000 0.432 441 A N 2.737 125.649 122.820 0.154 0.000 2.606 441 A HA 0.669 4.990 4.320 0.001 0.000 0.293 441 A C -1.268 176.421 177.584 0.175 0.000 1.082 441 A CA -0.607 51.509 52.037 0.131 0.000 0.685 441 A CB 1.601 20.642 19.000 0.070 0.000 1.284 441 A HN 0.881 nan 8.150 nan 0.000 0.408 442 H N 1.673 120.782 119.070 0.064 0.000 2.502 442 H HA 0.237 4.793 4.556 0.001 0.000 0.327 442 H C -0.007 175.370 175.328 0.082 0.000 1.099 442 H CA 0.329 56.417 56.048 0.066 0.000 1.323 442 H CB 0.683 30.479 29.762 0.056 0.000 1.450 442 H HN 0.837 nan 8.280 nan 0.000 0.502 443 N N 2.710 121.270 118.700 -0.234 0.000 2.667 443 N HA -0.195 4.545 4.740 0.001 0.000 0.263 443 N C 0.603 176.158 175.510 0.074 0.000 1.038 443 N CA 0.687 53.691 53.050 -0.076 0.000 0.749 443 N CB -0.938 37.533 38.487 -0.027 0.000 0.892 443 N HN 0.806 nan 8.380 nan 0.000 0.546 444 A N 0.407 123.281 122.820 0.090 0.000 2.067 444 A HA -0.145 4.175 4.320 0.001 0.000 0.219 444 A C 2.028 179.667 177.584 0.091 0.000 1.158 444 A CA 1.723 53.820 52.037 0.101 0.000 0.661 444 A CB -0.236 18.863 19.000 0.165 0.000 0.801 444 A HN 0.628 nan 8.150 nan 0.000 0.452 445 N N -0.710 118.086 118.700 0.160 0.000 2.025 445 N HA -0.184 4.556 4.740 0.001 0.000 0.194 445 N C 1.361 177.030 175.510 0.265 0.000 1.044 445 N CA 1.938 55.107 53.050 0.198 0.000 0.851 445 N CB -0.430 38.179 38.487 0.203 0.000 1.036 445 N HN 0.442 nan 8.380 nan 0.000 0.422 446 F N 1.522 121.573 119.950 0.169 0.000 2.011 446 F HA -0.260 4.268 4.527 0.000 0.000 0.296 446 F C 1.977 177.970 175.800 0.321 0.000 1.144 446 F CA 2.061 60.205 58.000 0.241 0.000 1.185 446 F CB -0.713 38.396 39.000 0.180 0.000 0.961 446 F HN 0.068 nan 8.300 nan 0.000 0.485 447 D N -1.092 119.518 120.400 0.350 0.000 2.149 447 D HA -0.238 4.402 4.640 0.001 0.000 0.198 447 D C 1.898 178.334 176.300 0.227 0.000 0.990 447 D CA 1.682 55.827 54.000 0.241 0.000 0.839 447 D CB -0.707 40.124 40.800 0.051 0.000 0.948 447 D HN 0.507 nan 8.370 nan 0.000 0.460 448 Y N 1.504 121.817 120.300 0.021 0.000 2.130 448 Y HA -0.105 4.445 4.550 0.000 0.000 0.287 448 Y C 2.339 178.302 175.900 0.106 0.000 1.124 448 Y CA 1.519 59.619 58.100 0.001 0.000 1.118 448 Y CB -0.186 38.066 38.460 -0.347 0.000 0.994 448 Y HN -0.233 nan 8.280 nan 0.000 0.497 449 R N -0.809 119.734 120.500 0.072 0.000 2.140 449 R HA -0.269 4.071 4.340 0.001 0.000 0.250 449 R C 2.206 178.439 176.300 -0.111 0.000 1.150 449 R CA 2.227 58.305 56.100 -0.037 0.000 0.966 449 R CB -0.896 29.426 30.300 0.036 0.000 0.869 449 R HN 0.382 nan 8.270 nan 0.000 0.445 450 F N 0.717 120.568 119.950 -0.164 0.000 2.075 450 F HA -0.198 4.330 4.527 0.000 0.000 0.297 450 F C 2.456 178.276 175.800 0.032 0.000 1.113 450 F CA 1.337 59.283 58.000 -0.092 0.000 1.218 450 F CB -0.404 38.465 39.000 -0.219 0.000 0.984 450 F HN -0.015 nan 8.300 nan 0.000 0.472 451 L N -0.081 121.298 121.223 0.260 0.000 1.991 451 L HA -0.380 3.960 4.340 0.001 0.000 0.221 451 L C 2.735 179.492 176.870 -0.189 0.000 1.079 451 L CA 1.961 56.834 54.840 0.054 0.000 0.778 451 L CB -0.456 41.641 42.059 0.064 0.000 0.893 451 L HN 0.130 nan 8.230 nan 0.000 0.437 452 R N -0.430 119.904 120.500 -0.275 0.000 2.082 452 R HA -0.237 4.103 4.340 0.001 0.000 0.234 452 R C 2.324 178.539 176.300 -0.142 0.000 1.136 452 R CA 1.895 57.878 56.100 -0.194 0.000 0.935 452 R CB -0.529 29.670 30.300 -0.169 0.000 0.842 452 R HN 0.379 nan 8.270 nan 0.000 0.430 453 L N 0.106 121.218 121.223 -0.184 0.000 2.021 453 L HA -0.237 4.104 4.340 0.001 0.000 0.215 453 L C 1.523 178.207 176.870 -0.310 0.000 1.074 453 L CA 2.076 56.743 54.840 -0.288 0.000 0.760 453 L CB -1.159 40.636 42.059 -0.439 0.000 0.889 453 L HN 0.380 nan 8.230 nan 0.000 0.433 454 W N -0.134 121.038 121.300 -0.213 0.000 2.518 454 W HA 0.021 4.681 4.660 0.000 0.000 0.273 454 W C 2.571 178.992 176.519 -0.164 0.000 1.247 454 W CA 0.471 57.714 57.345 -0.171 0.000 1.288 454 W CB -0.183 29.188 29.460 -0.148 0.000 1.107 454 W HN 0.070 nan 8.180 nan 0.000 0.586 455 I N 0.189 120.741 120.570 -0.029 0.000 2.394 455 I HA -0.262 3.908 4.170 0.001 0.000 0.251 455 I C 2.284 178.369 176.117 -0.054 0.000 1.136 455 I CA 1.280 62.519 61.300 -0.102 0.000 1.425 455 I CB -0.428 37.393 38.000 -0.298 0.000 1.079 455 I HN -0.116 nan 8.210 nan 0.000 0.425 456 K N 0.950 121.308 120.400 -0.070 0.000 2.057 456 K HA -0.166 4.155 4.320 0.001 0.000 0.206 456 K C 2.131 178.676 176.600 -0.092 0.000 1.050 456 K CA 1.404 57.652 56.287 -0.066 0.000 0.935 456 K CB 0.085 32.529 32.500 -0.093 0.000 0.715 456 K HN 0.158 nan 8.250 nan 0.000 0.439 457 K N -0.081 120.229 120.400 -0.150 0.000 1.991 457 K HA -0.100 4.220 4.320 0.001 0.000 0.207 457 K C 1.977 178.543 176.600 -0.057 0.000 1.045 457 K CA 1.538 57.719 56.287 -0.178 0.000 0.937 457 K CB -0.100 32.156 32.500 -0.405 0.000 0.720 457 K HN 0.117 nan 8.250 nan 0.000 0.438 458 V N -1.194 118.740 119.914 0.034 0.000 3.129 458 V HA 0.023 4.143 4.120 0.001 0.000 0.259 458 V C 1.349 177.461 176.094 0.031 0.000 1.116 458 V CA 1.323 63.664 62.300 0.068 0.000 1.127 458 V CB -0.065 31.840 31.823 0.136 0.000 0.742 458 V HN 0.271 nan 8.190 nan 0.000 0.474 459 M N -0.424 119.184 119.600 0.013 0.000 2.260 459 M HA 0.448 4.928 4.480 0.001 0.000 0.326 459 M C 1.507 177.812 176.300 0.008 0.000 0.930 459 M CA 0.737 56.043 55.300 0.010 0.000 1.051 459 M CB 1.263 33.866 32.600 0.006 0.000 1.748 459 M HN 0.490 nan 8.290 nan 0.000 0.606 460 G N 1.757 110.556 108.800 -0.002 0.000 2.196 460 G HA2 -0.283 3.677 3.960 0.001 0.000 0.268 460 G HA3 -0.283 3.677 3.960 0.001 0.000 0.268 460 G C -0.005 174.905 174.900 0.017 0.000 0.975 460 G CA 0.222 45.321 45.100 -0.001 0.000 0.648 460 G HN 0.337 nan 8.290 nan 0.000 0.538 461 L N 1.609 122.853 121.223 0.034 0.000 2.416 461 L HA 0.382 4.723 4.340 0.001 0.000 0.272 461 L C 0.031 176.960 176.870 0.099 0.000 1.161 461 L CA -0.015 54.870 54.840 0.075 0.000 0.845 461 L CB 0.807 42.933 42.059 0.111 0.000 1.119 461 L HN 0.049 nan 8.230 nan 0.000 0.464 462 D N 3.238 123.699 120.400 0.103 0.000 2.295 462 D HA 0.188 4.829 4.640 0.001 0.000 0.248 462 D C -1.022 175.398 176.300 0.201 0.000 1.154 462 D CA 0.118 54.189 54.000 0.119 0.000 0.857 462 D CB 0.704 41.544 40.800 0.067 0.000 1.117 462 D HN 0.437 nan 8.370 nan 0.000 0.468 463 W N 2.866 124.168 121.300 0.003 0.000 2.957 463 W HA 0.313 4.973 4.660 0.000 0.000 0.336 463 W C -0.968 175.583 176.519 0.053 0.000 1.087 463 W CA -0.493 56.864 57.345 0.019 0.000 1.235 463 W CB 1.415 30.877 29.460 0.003 0.000 1.399 463 W HN 0.076 nan 8.180 nan 0.000 0.480 464 E N 4.495 124.337 120.200 -0.597 0.000 2.393 464 E HA 0.586 4.936 4.350 0.001 0.000 0.273 464 E C -1.006 175.021 176.600 -0.956 0.000 0.918 464 E CA -1.134 54.928 56.400 -0.563 0.000 0.773 464 E CB 2.772 32.374 29.700 -0.164 0.000 1.275 464 E HN 0.538 nan 8.360 nan 0.000 0.451 465 R N 1.072 121.254 120.500 -0.530 0.000 2.664 465 R HA 0.305 4.645 4.340 0.001 0.000 0.260 465 R C -2.708 173.550 176.300 -0.069 0.000 1.062 465 R CA -1.539 54.358 56.100 -0.338 0.000 0.902 465 R CB 2.011 32.085 30.300 -0.376 0.000 1.258 465 R HN 0.320 nan 8.270 nan 0.000 0.465 466 P HA 0.173 nan 4.420 nan 0.000 0.272 466 P C -1.451 175.889 177.300 0.067 0.000 1.230 466 P CA 0.061 63.127 63.100 -0.057 0.000 0.788 466 P CB 0.268 31.927 31.700 -0.068 0.000 0.949 467 Y N -1.619 118.614 120.300 -0.110 0.000 2.552 467 Y HA 0.692 5.242 4.550 0.000 0.000 0.337 467 Y C -1.426 174.457 175.900 -0.030 0.000 1.094 467 Y CA -1.425 56.643 58.100 -0.052 0.000 1.028 467 Y CB 0.589 38.975 38.460 -0.125 0.000 1.321 467 Y HN 0.094 nan 8.280 nan 0.000 0.456 468 I N 3.027 123.679 120.570 0.138 0.000 2.392 468 I HA 0.305 4.475 4.170 0.001 0.000 0.295 468 I C -0.862 175.345 176.117 0.150 0.000 0.985 468 I CA -0.424 60.907 61.300 0.051 0.000 1.221 468 I CB 1.430 39.441 38.000 0.018 0.000 1.366 468 I HN 0.631 nan 8.210 nan 0.000 0.467 469 D N 3.497 123.951 120.400 0.090 0.000 2.414 469 D HA 0.151 4.792 4.640 0.001 0.000 0.232 469 D C 1.054 177.384 176.300 0.049 0.000 1.070 469 D CA -0.418 53.645 54.000 0.106 0.000 0.839 469 D CB 1.430 42.294 40.800 0.107 0.000 1.079 469 D HN 0.660 nan 8.370 nan 0.000 0.521 470 T N 1.333 115.952 114.554 0.109 0.000 3.007 470 T HA -0.134 4.216 4.350 0.001 0.000 0.270 470 T C 1.924 176.724 174.700 0.167 0.000 1.107 470 T CA 0.428 62.623 62.100 0.160 0.000 1.118 470 T CB -0.041 68.978 68.868 0.251 0.000 0.889 470 T HN 0.411 nan 8.240 nan 0.000 0.506 471 L N 0.692 121.880 121.223 -0.058 0.000 2.095 471 L HA 0.263 4.603 4.340 0.001 0.000 0.204 471 L C 2.917 179.685 176.870 -0.169 0.000 1.080 471 L CA 1.226 55.918 54.840 -0.247 0.000 0.759 471 L CB -0.735 40.989 42.059 -0.558 0.000 0.914 471 L HN 0.285 nan 8.230 nan 0.000 0.439 472 A N 0.306 123.047 122.820 -0.133 0.000 1.917 472 A HA -0.233 4.088 4.320 0.001 0.000 0.219 472 A C 2.179 179.703 177.584 -0.101 0.000 1.182 472 A CA 2.141 54.102 52.037 -0.126 0.000 0.633 472 A CB -1.054 17.895 19.000 -0.086 0.000 0.819 472 A HN 0.531 nan 8.150 nan 0.000 0.448 473 L N -1.074 120.120 121.223 -0.050 0.000 2.131 473 L HA -0.186 4.155 4.340 0.001 0.000 0.210 473 L C 2.980 179.841 176.870 -0.015 0.000 1.092 473 L CA 1.027 55.850 54.840 -0.029 0.000 0.759 473 L CB -0.564 41.490 42.059 -0.009 0.000 0.903 473 L HN 0.450 nan 8.230 nan 0.000 0.435 474 A N -0.346 122.479 122.820 0.008 0.000 2.014 474 A HA -0.156 4.164 4.320 0.001 0.000 0.218 474 A C 2.304 179.914 177.584 0.043 0.000 1.163 474 A CA 1.197 53.288 52.037 0.089 0.000 0.652 474 A CB -0.225 18.915 19.000 0.234 0.000 0.808 474 A HN 0.136 nan 8.150 nan 0.000 0.449 475 K N 1.234 121.518 120.400 -0.194 0.000 2.057 475 K HA -0.090 4.231 4.320 0.001 0.000 0.206 475 K C 2.279 178.815 176.600 -0.107 0.000 1.050 475 K CA 1.985 58.066 56.287 -0.344 0.000 0.935 475 K CB -0.646 31.570 32.500 -0.474 0.000 0.715 475 K HN 0.522 nan 8.250 nan 0.000 0.439 476 S N -0.289 115.367 115.700 -0.074 0.000 2.383 476 S HA -0.063 4.407 4.470 0.001 0.000 0.227 476 S C 1.962 176.560 174.600 -0.004 0.000 1.026 476 S CA 0.963 59.141 58.200 -0.036 0.000 0.981 476 S CB -0.298 62.880 63.200 -0.037 0.000 0.818 476 S HN 0.297 nan 8.310 nan 0.000 0.472 477 L N -0.325 120.905 121.223 0.012 0.000 2.585 477 L HA 0.430 4.770 4.340 0.001 0.000 0.226 477 L C 1.566 178.465 176.870 0.049 0.000 1.113 477 L CA 0.189 55.044 54.840 0.025 0.000 0.876 477 L CB 0.158 42.228 42.059 0.019 0.000 1.072 477 L HN 0.327 nan 8.230 nan 0.000 0.468 478 L N -2.146 119.133 121.223 0.093 0.000 2.658 478 L HA 0.180 4.520 4.340 0.001 0.000 0.222 478 L C 0.218 177.154 176.870 0.111 0.000 1.033 478 L CA -0.201 54.702 54.840 0.105 0.000 0.949 478 L CB 0.509 42.637 42.059 0.114 0.000 1.698 478 L HN -0.045 nan 8.230 nan 0.000 0.498 479 K N 2.045 122.568 120.400 0.204 0.000 5.379 479 K HA -0.110 4.210 4.320 0.001 0.000 0.486 479 K C -1.562 175.043 176.600 0.007 0.000 1.185 479 K CA 0.125 56.498 56.287 0.144 0.000 1.355 479 K CB -1.009 31.536 32.500 0.074 0.000 1.722 479 K HN 0.214 nan 8.250 nan 0.000 0.399 480 L N 2.204 123.330 121.223 -0.161 0.000 2.257 480 L HA 0.494 4.835 4.340 0.001 0.000 0.257 480 L C 1.632 178.296 176.870 -0.344 0.000 1.033 480 L CA -1.144 53.500 54.840 -0.327 0.000 0.835 480 L CB 1.335 43.086 42.059 -0.513 0.000 1.398 480 L HN 0.336 nan 8.230 nan 0.000 0.429 481 R N -0.726 119.622 120.500 -0.253 0.000 2.240 481 R HA 0.116 4.456 4.340 0.001 0.000 0.203 481 R C 0.174 176.346 176.300 -0.213 0.000 1.011 481 R CA 0.318 56.315 56.100 -0.172 0.000 1.007 481 R CB 0.428 30.667 30.300 -0.101 0.000 0.911 481 R HN 0.503 nan 8.270 nan 0.000 0.468 482 S N -1.645 113.846 115.700 -0.348 0.000 2.569 482 S HA 0.357 4.828 4.470 0.001 0.000 0.280 482 S C -1.113 173.200 174.600 -0.478 0.000 1.111 482 S CA -0.717 57.320 58.200 -0.272 0.000 0.887 482 S CB 1.035 64.153 63.200 -0.135 0.000 1.095 482 S HN 0.153 nan 8.310 nan 0.000 0.476 483 Y N 1.507 121.818 120.300 0.018 0.000 2.707 483 Y HA 0.298 4.848 4.550 0.000 0.000 0.249 483 Y C 1.203 177.180 175.900 0.128 0.000 1.166 483 Y CA -0.233 57.894 58.100 0.046 0.000 1.184 483 Y CB 0.290 38.758 38.460 0.014 0.000 1.240 483 Y HN 0.678 nan 8.280 nan 0.000 0.547 484 S N -0.058 115.749 115.700 0.177 0.000 2.563 484 S HA -0.060 4.410 4.470 0.001 0.000 0.284 484 S C 1.406 176.077 174.600 0.118 0.000 1.331 484 S CA -0.438 57.864 58.200 0.170 0.000 1.047 484 S CB 0.879 64.108 63.200 0.049 0.000 0.859 484 S HN 0.427 nan 8.310 nan 0.000 0.514 485 L N 1.938 123.171 121.223 0.018 0.000 2.081 485 L HA -0.106 4.234 4.340 0.001 0.000 0.212 485 L C 1.576 178.102 176.870 -0.574 0.000 1.080 485 L CA 2.290 56.878 54.840 -0.421 0.000 0.754 485 L CB -1.183 40.647 42.059 -0.382 0.000 0.893 485 L HN 0.846 nan 8.230 nan 0.000 0.433 486 D N -1.275 118.786 120.400 -0.565 0.000 2.117 486 D HA -0.186 4.454 4.640 0.001 0.000 0.197 486 D C 2.358 178.428 176.300 -0.383 0.000 0.987 486 D CA 1.502 55.079 54.000 -0.706 0.000 0.829 486 D CB -0.429 40.191 40.800 -0.301 0.000 0.961 486 D HN 0.542 nan 8.370 nan 0.000 0.460 487 S N 0.211 115.776 115.700 -0.226 0.000 2.377 487 S HA -0.094 4.376 4.470 0.001 0.000 0.223 487 S C 2.118 176.617 174.600 -0.167 0.000 1.030 487 S CA 0.694 58.791 58.200 -0.173 0.000 0.970 487 S CB -0.639 62.471 63.200 -0.151 0.000 0.830 487 S HN 0.113 nan 8.310 nan 0.000 0.473 488 V N 1.987 121.815 119.914 -0.143 0.000 2.255 488 V HA -0.162 3.958 4.120 0.001 0.000 0.247 488 V C 2.726 178.729 176.094 -0.150 0.000 1.051 488 V CA 1.876 64.117 62.300 -0.099 0.000 1.018 488 V CB -1.034 30.778 31.823 -0.019 0.000 0.641 488 V HN 0.470 nan 8.190 nan 0.000 0.445 489 V N -0.030 119.731 119.914 -0.255 0.000 2.278 489 V HA -0.357 3.764 4.120 0.001 0.000 0.251 489 V C 2.478 178.473 176.094 -0.164 0.000 1.062 489 V CA 2.453 64.612 62.300 -0.236 0.000 1.038 489 V CB -0.708 30.890 31.823 -0.375 0.000 0.646 489 V HN 0.665 nan 8.190 nan 0.000 0.447 490 E N -0.294 119.800 120.200 -0.177 0.000 2.038 490 E HA -0.304 4.047 4.350 0.001 0.000 0.195 490 E C 2.232 178.783 176.600 -0.082 0.000 1.000 490 E CA 1.582 57.914 56.400 -0.113 0.000 0.803 490 E CB -0.229 29.406 29.700 -0.107 0.000 0.750 490 E HN 0.424 nan 8.360 nan 0.000 0.448 491 K N 1.450 121.800 120.400 -0.085 0.000 2.001 491 K HA -0.150 4.171 4.320 0.001 0.000 0.214 491 K C 1.895 178.469 176.600 -0.045 0.000 1.050 491 K CA 1.376 57.627 56.287 -0.060 0.000 0.934 491 K CB -0.447 32.019 32.500 -0.057 0.000 0.718 491 K HN 0.061 nan 8.250 nan 0.000 0.443 492 L N -0.331 120.864 121.223 -0.047 0.000 2.633 492 L HA 0.087 4.427 4.340 0.001 0.000 0.235 492 L C 1.049 177.900 176.870 -0.033 0.000 1.163 492 L CA 0.518 55.338 54.840 -0.034 0.000 0.859 492 L CB -0.709 41.330 42.059 -0.035 0.000 0.973 492 L HN 0.633 nan 8.230 nan 0.000 0.451 493 G N 0.488 109.264 108.800 -0.039 0.000 2.198 493 G HA2 -0.284 3.676 3.960 0.001 0.000 0.257 493 G HA3 -0.284 3.676 3.960 0.001 0.000 0.257 493 G C 0.432 175.316 174.900 -0.026 0.000 1.042 493 G CA 0.152 45.234 45.100 -0.031 0.000 0.791 493 G HN 0.384 nan 8.290 nan 0.000 0.502 494 L N 0.133 121.336 121.223 -0.033 0.000 2.728 494 L HA 0.394 4.734 4.340 0.001 0.000 0.238 494 L C 2.020 178.889 176.870 -0.002 0.000 1.143 494 L CA 0.199 55.029 54.840 -0.016 0.000 0.937 494 L CB 0.235 42.283 42.059 -0.018 0.000 1.225 494 L HN 0.376 nan 8.230 nan 0.000 0.507 495 G N 0.612 109.401 108.800 -0.017 0.000 2.570 495 G HA2 0.287 4.247 3.960 0.001 0.000 0.276 495 G HA3 0.287 4.247 3.960 0.001 0.000 0.276 495 G C -2.210 172.672 174.900 -0.030 0.000 1.346 495 G CA -0.530 44.562 45.100 -0.012 0.000 1.034 495 G HN -0.022 nan 8.290 nan 0.000 0.512 496 P HA 0.214 nan 4.420 nan 0.000 0.281 496 P C -0.840 176.346 177.300 -0.190 0.000 1.252 496 P CA -0.646 62.312 63.100 -0.237 0.000 0.778 496 P CB 0.846 32.235 31.700 -0.518 0.000 0.895 497 F N 5.500 125.281 119.950 -0.283 0.000 2.519 497 F HA 0.032 4.559 4.527 0.000 0.000 0.381 497 F C 1.268 176.997 175.800 -0.119 0.000 1.076 497 F CA 0.116 58.023 58.000 -0.155 0.000 1.095 497 F CB -0.541 38.394 39.000 -0.109 0.000 1.046 497 F HN 0.463 nan 8.300 nan 0.000 0.559 498 R N 3.039 123.381 120.500 -0.263 0.000 3.527 498 R HA -0.225 4.115 4.340 0.001 0.000 0.288 498 R C -0.854 175.312 176.300 -0.223 0.000 1.146 498 R CA 0.613 56.536 56.100 -0.294 0.000 0.778 498 R CB -2.619 27.374 30.300 -0.512 0.000 1.289 498 R HN 0.757 nan 8.270 nan 0.000 0.454 499 H N 0.500 119.405 119.070 -0.274 0.000 2.556 499 H HA 0.244 4.800 4.556 0.000 0.000 0.310 499 H C 0.320 175.510 175.328 -0.230 0.000 1.057 499 H CA -0.756 55.121 56.048 -0.285 0.000 1.264 499 H CB 0.670 30.362 29.762 -0.117 0.000 1.404 499 H HN 0.373 nan 8.280 nan 0.000 0.462 500 H N 1.292 120.394 119.070 0.055 0.000 3.229 500 H HA 0.112 4.668 4.556 0.001 0.000 0.211 500 H C 1.068 176.387 175.328 -0.015 0.000 1.364 500 H CA -0.637 55.419 56.048 0.013 0.000 1.270 500 H CB -0.229 29.527 29.762 -0.009 0.000 2.309 500 H HN 0.441 nan 8.280 nan 0.000 0.520 501 R N 1.196 121.696 120.500 0.000 0.000 2.083 501 R HA -0.102 4.239 4.340 0.001 0.000 0.237 501 R C 1.809 178.122 176.300 0.022 0.000 1.137 501 R CA 1.661 57.752 56.100 -0.015 0.000 0.951 501 R CB -0.284 29.975 30.300 -0.068 0.000 0.851 501 R HN 0.477 nan 8.270 nan 0.000 0.434 502 A N 1.465 124.302 122.820 0.027 0.000 1.908 502 A HA -0.198 4.122 4.320 0.001 0.000 0.218 502 A C 2.130 179.730 177.584 0.026 0.000 1.181 502 A CA 1.489 53.540 52.037 0.022 0.000 0.627 502 A CB -0.615 18.397 19.000 0.020 0.000 0.818 502 A HN 0.414 nan 8.150 nan 0.000 0.445 503 L N 0.153 121.406 121.223 0.051 0.000 2.027 503 L HA -0.151 4.189 4.340 0.001 0.000 0.206 503 L C 1.727 178.609 176.870 0.021 0.000 1.074 503 L CA 2.601 57.453 54.840 0.020 0.000 0.745 503 L CB -0.712 41.339 42.059 -0.014 0.000 0.898 503 L HN 0.362 nan 8.230 nan 0.000 0.433 504 D N 0.081 120.524 120.400 0.071 0.000 2.127 504 D HA -0.228 4.412 4.640 0.001 0.000 0.190 504 D C 1.805 178.111 176.300 0.010 0.000 1.000 504 D CA 1.810 55.838 54.000 0.048 0.000 0.839 504 D CB -0.539 40.300 40.800 0.064 0.000 0.955 504 D HN 0.407 nan 8.370 nan 0.000 0.446 505 D N 0.102 120.506 120.400 0.006 0.000 2.218 505 D HA -0.073 4.567 4.640 0.001 0.000 0.204 505 D C 1.905 178.198 176.300 -0.011 0.000 0.976 505 D CA 1.103 55.099 54.000 -0.006 0.000 0.853 505 D CB -0.190 40.605 40.800 -0.008 0.000 0.939 505 D HN 0.208 nan 8.370 nan 0.000 0.481 506 A N 0.615 123.429 122.820 -0.010 0.000 1.970 506 A HA -0.097 4.224 4.320 0.001 0.000 0.216 506 A C 2.156 179.729 177.584 -0.020 0.000 1.170 506 A CA 0.967 52.992 52.037 -0.019 0.000 0.645 506 A CB -0.300 18.687 19.000 -0.021 0.000 0.816 506 A HN 0.122 nan 8.150 nan 0.000 0.447 507 R N -0.144 120.345 120.500 -0.019 0.000 2.092 507 R HA -0.061 4.279 4.340 0.001 0.000 0.231 507 R C 1.731 178.019 176.300 -0.019 0.000 1.119 507 R CA 1.652 57.739 56.100 -0.021 0.000 0.970 507 R CB -0.370 29.912 30.300 -0.029 0.000 0.864 507 R HN 0.256 nan 8.270 nan 0.000 0.440 508 V N 0.909 120.810 119.914 -0.021 0.000 2.261 508 V HA -0.236 3.884 4.120 0.001 0.000 0.246 508 V C 2.229 178.303 176.094 -0.033 0.000 1.047 508 V CA 2.399 64.682 62.300 -0.028 0.000 1.015 508 V CB -0.675 31.133 31.823 -0.026 0.000 0.642 508 V HN 0.482 nan 8.190 nan 0.000 0.446 509 T N 0.598 115.138 114.554 -0.024 0.000 2.699 509 T HA -0.236 4.114 4.350 0.001 0.000 0.268 509 T C 2.052 176.759 174.700 0.011 0.000 1.036 509 T CA 1.682 63.771 62.100 -0.018 0.000 1.147 509 T CB -0.547 68.312 68.868 -0.014 0.000 0.862 509 T HN 0.580 nan 8.240 nan 0.000 0.446 510 A N 1.318 124.149 122.820 0.018 0.000 1.917 510 A HA -0.226 4.095 4.320 0.001 0.000 0.219 510 A C 2.291 179.926 177.584 0.085 0.000 1.182 510 A CA 1.816 53.898 52.037 0.077 0.000 0.633 510 A CB -0.739 18.287 19.000 0.043 0.000 0.819 510 A HN 0.546 nan 8.150 nan 0.000 0.448 511 Q N -0.804 118.998 119.800 0.003 0.000 2.224 511 Q HA -0.061 4.279 4.340 0.001 0.000 0.203 511 Q C 2.082 178.009 176.000 -0.123 0.000 0.970 511 Q CA 1.271 57.048 55.803 -0.044 0.000 0.865 511 Q CB -0.160 28.547 28.738 -0.050 0.000 0.922 511 Q HN 0.526 nan 8.270 nan 0.000 0.445 512 V N 0.329 120.145 119.914 -0.163 0.000 2.358 512 V HA -0.231 3.889 4.120 0.001 0.000 0.246 512 V C 1.805 177.611 176.094 -0.479 0.000 1.047 512 V CA 1.596 63.655 62.300 -0.402 0.000 1.035 512 V CB -0.586 31.012 31.823 -0.375 0.000 0.658 512 V HN 0.348 nan 8.190 nan 0.000 0.452 513 F N 0.773 120.555 119.950 -0.281 0.000 2.025 513 F HA -0.237 4.290 4.527 0.001 0.000 0.297 513 F C 2.091 177.846 175.800 -0.076 0.000 1.132 513 F CA 1.824 59.753 58.000 -0.118 0.000 1.191 513 F CB -0.653 38.325 39.000 -0.037 0.000 0.963 513 F HN 0.037 nan 8.300 nan 0.000 0.481 514 L N 0.586 121.684 121.223 -0.209 0.000 2.089 514 L HA -0.256 4.084 4.340 0.001 0.000 0.213 514 L C 2.523 179.248 176.870 -0.242 0.000 1.079 514 L CA 1.825 56.504 54.840 -0.269 0.000 0.758 514 L CB -1.691 40.313 42.059 -0.091 0.000 0.891 514 L HN 0.208 nan 8.230 nan 0.000 0.433 515 R N -0.536 119.835 120.500 -0.215 0.000 2.062 515 R HA -0.106 4.234 4.340 0.001 0.000 0.231 515 R C 2.409 178.692 176.300 -0.027 0.000 1.136 515 R CA 1.432 57.445 56.100 -0.145 0.000 0.948 515 R CB -0.908 29.280 30.300 -0.185 0.000 0.845 515 R HN 0.325 nan 8.270 nan 0.000 0.430 516 F N 0.084 119.960 119.950 -0.123 0.000 2.065 516 F HA -0.243 4.285 4.527 0.000 0.000 0.298 516 F C 2.060 177.759 175.800 -0.168 0.000 1.112 516 F CA 1.159 59.090 58.000 -0.115 0.000 1.212 516 F CB -0.377 38.575 39.000 -0.080 0.000 0.975 516 F HN 0.045 nan 8.300 nan 0.000 0.476 517 V N -2.071 117.780 119.914 -0.104 0.000 3.636 517 V HA -0.017 4.103 4.120 0.001 0.000 0.279 517 V C 1.149 177.158 176.094 -0.141 0.000 1.263 517 V CA 1.277 63.461 62.300 -0.193 0.000 1.182 517 V CB -0.300 31.266 31.823 -0.427 0.000 0.955 517 V HN 0.475 nan 8.190 nan 0.000 0.443 518 E N -0.272 119.872 120.200 -0.094 0.000 2.330 518 E HA 0.186 4.536 4.350 0.001 0.000 0.200 518 E C 1.196 177.783 176.600 -0.021 0.000 0.922 518 E CA -0.247 56.119 56.400 -0.057 0.000 0.935 518 E CB 0.281 29.945 29.700 -0.060 0.000 0.917 518 E HN 0.651 nan 8.360 nan 0.000 0.491 519 M N 1.121 120.728 119.600 0.011 0.000 2.103 519 M HA 0.133 4.613 4.480 0.001 0.000 0.291 519 M C 0.737 177.038 176.300 0.003 0.000 1.216 519 M CA 0.012 55.329 55.300 0.029 0.000 1.132 519 M CB 0.721 33.379 32.600 0.096 0.000 1.396 519 M HN 0.107 nan 8.290 nan 0.000 0.479 520 M N 0.000 119.594 119.600 -0.010 0.000 2.572 520 M HA 0.000 4.480 4.480 0.001 0.000 0.227 520 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 520 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 520 M HN 0.000 nan 8.290 nan 0.000 0.411