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 1rw6_1_A DATA FIRST_RESID 355 DATA SEQUENCE AVDKYLETPG DENEHAHFQK AKERLEAKHR ERMSQVMREW EEAERQAKNL DATA SEQUENCE PKADKKAVIQ HFQEKVESLE QEAANERQQL VETHMARVEA MLNDRRRLAL DATA SEQUENCE ENYITALQAV PPRPRHVFNM LKKYVRAEQK DRQHTLKHFE HVRMVDPKKA DATA SEQUENCE AQIRSQVMTH LRVIYERMNQ SLSLLYNVPA VAEEIQDEVD EL 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 355 A HA 0.000 nan 4.320 nan 0.000 0.244 355 A C 0.000 177.591 177.584 0.012 0.000 1.274 355 A CA 0.000 52.044 52.037 0.012 0.000 0.836 355 A CB 0.000 19.008 19.000 0.013 0.000 0.831 356 V N 0.857 120.778 119.914 0.012 0.000 2.963 356 V HA 0.030 4.149 4.120 -0.001 0.000 0.306 356 V C 1.818 177.920 176.094 0.013 0.000 1.077 356 V CA 1.391 63.698 62.300 0.011 0.000 1.124 356 V CB 1.308 33.138 31.823 0.011 0.000 0.987 356 V HN 0.965 nan 8.190 nan 0.000 0.487 357 D N 2.300 122.706 120.400 0.010 0.000 2.205 357 D HA -0.255 4.385 4.640 -0.001 0.000 0.190 357 D C 2.364 178.672 176.300 0.013 0.000 1.002 357 D CA 2.369 56.373 54.000 0.007 0.000 0.848 357 D CB -0.136 40.665 40.800 0.000 0.000 0.975 357 D HN 0.581 nan 8.370 nan 0.000 0.449 358 K N -1.784 118.623 120.400 0.012 0.000 2.009 358 K HA -0.166 4.154 4.320 -0.001 0.000 0.210 358 K C 2.348 178.965 176.600 0.028 0.000 1.049 358 K CA 1.925 58.226 56.287 0.023 0.000 0.929 358 K CB -1.699 30.812 32.500 0.018 0.000 0.714 358 K HN 0.725 nan 8.250 nan 0.000 0.440 359 Y N -0.664 119.649 120.300 0.021 0.000 2.332 359 Y HA -0.178 4.372 4.550 -0.001 0.000 0.283 359 Y C 2.521 178.436 175.900 0.025 0.000 1.186 359 Y CA 1.264 59.377 58.100 0.021 0.000 1.266 359 Y CB -1.028 37.442 38.460 0.016 0.000 0.973 359 Y HN 0.331 nan 8.280 nan 0.000 0.548 360 L N -0.848 120.392 121.223 0.028 0.000 2.221 360 L HA 0.018 4.357 4.340 -0.001 0.000 0.202 360 L C 2.393 179.291 176.870 0.047 0.000 1.074 360 L CA 1.560 56.422 54.840 0.035 0.000 0.795 360 L CB -0.553 41.526 42.059 0.032 0.000 0.960 360 L HN 0.411 nan 8.230 nan 0.000 0.458 361 E N -0.560 119.671 120.200 0.052 0.000 2.085 361 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 361 E C 2.047 178.674 176.600 0.045 0.000 0.994 361 E CA 1.933 58.369 56.400 0.061 0.000 0.801 361 E CB -0.239 29.516 29.700 0.093 0.000 0.743 361 E HN 0.610 nan 8.360 nan 0.000 0.453 362 T N 1.079 115.662 114.554 0.048 0.000 2.597 362 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 362 T C -0.855 173.860 174.700 0.025 0.000 1.053 362 T CA 2.307 64.430 62.100 0.039 0.000 1.165 362 T CB -0.955 67.933 68.868 0.033 0.000 0.863 362 T HN 0.247 nan 8.240 nan 0.000 0.427 363 P HA 0.104 nan 4.420 nan 0.000 0.214 363 P C 0.816 178.122 177.300 0.011 0.000 1.162 363 P CA 0.664 63.774 63.100 0.017 0.000 0.871 363 P CB -0.315 31.397 31.700 0.021 0.000 0.783 364 G N 1.333 110.144 108.800 0.019 0.000 2.576 364 G HA2 0.071 4.031 3.960 -0.001 0.000 0.291 364 G HA3 0.071 4.031 3.960 -0.001 0.000 0.291 364 G C -0.604 174.233 174.900 -0.105 0.000 0.782 364 G CA -0.130 44.977 45.100 0.011 0.000 1.886 364 G HN 0.093 nan 8.290 nan 0.000 0.493 365 D N 1.300 121.661 120.400 -0.065 0.000 2.168 365 D HA 0.481 5.121 4.640 -0.001 0.000 0.246 365 D C 0.039 176.303 176.300 -0.060 0.000 1.050 365 D CA -0.312 53.649 54.000 -0.065 0.000 0.857 365 D CB 1.781 42.566 40.800 -0.025 0.000 1.169 365 D HN 0.705 nan 8.370 nan 0.000 0.453 366 E N 1.543 121.721 120.200 -0.036 0.000 7.490 366 E HA -0.227 4.123 4.350 -0.001 0.000 0.427 366 E C -0.754 175.883 176.600 0.061 0.000 0.456 366 E CA 0.517 56.923 56.400 0.011 0.000 0.812 366 E CB -0.797 28.897 29.700 -0.010 0.000 0.952 366 E HN 0.626 nan 8.360 nan 0.000 0.270 367 N N 2.008 120.795 118.700 0.145 0.000 3.186 367 N HA 0.001 4.741 4.740 -0.001 0.000 0.282 367 N C -0.929 174.707 175.510 0.209 0.000 1.349 367 N CA 0.397 53.577 53.050 0.216 0.000 1.202 367 N CB -0.061 38.688 38.487 0.438 0.000 2.987 367 N HN 0.172 nan 8.380 nan 0.000 1.046 368 E N 0.175 120.534 120.200 0.265 0.000 2.685 368 E HA 0.202 4.552 4.350 -0.001 0.000 0.208 368 E C -0.804 175.970 176.600 0.290 0.000 0.996 368 E CA -0.284 56.233 56.400 0.196 0.000 1.054 368 E CB -0.874 28.895 29.700 0.115 0.000 1.075 368 E HN 0.518 nan 8.360 nan 0.000 0.460 369 H N 0.057 119.296 119.070 0.281 0.000 2.038 369 H HA -0.300 4.256 4.556 -0.001 0.000 0.333 369 H C 1.195 176.765 175.328 0.403 0.000 0.914 369 H CA 0.768 57.031 56.048 0.358 0.000 1.094 369 H CB -0.985 28.875 29.762 0.163 0.000 1.569 369 H HN 0.415 nan 8.280 nan 0.000 0.345 370 A N -0.193 122.795 122.820 0.279 0.000 2.267 370 A HA 0.033 4.352 4.320 -0.001 0.000 0.213 370 A C 1.812 179.430 177.584 0.057 0.000 1.192 370 A CA 0.472 52.583 52.037 0.123 0.000 0.851 370 A CB -0.000 19.007 19.000 0.013 0.000 0.881 370 A HN 0.668 nan 8.150 nan 0.000 0.494 371 H N -1.027 117.990 119.070 -0.089 0.000 2.390 371 H HA -0.173 4.382 4.556 -0.001 0.000 0.298 371 H C 1.581 176.871 175.328 -0.064 0.000 1.106 371 H CA 1.749 57.733 56.048 -0.106 0.000 1.297 371 H CB -0.597 29.059 29.762 -0.177 0.000 1.375 371 H HN 0.550 nan 8.280 nan 0.000 0.509 372 F N 1.948 121.852 119.950 -0.077 0.000 2.043 372 F HA -0.272 4.255 4.527 -0.001 0.000 0.297 372 F C 2.244 178.010 175.800 -0.057 0.000 1.121 372 F CA 1.687 59.648 58.000 -0.065 0.000 1.199 372 F CB -0.335 38.649 39.000 -0.027 0.000 0.968 372 F HN 0.055 nan 8.300 nan 0.000 0.478 373 Q N 0.427 120.179 119.800 -0.080 0.000 2.020 373 Q HA -0.214 4.126 4.340 -0.001 0.000 0.202 373 Q C 2.504 178.411 176.000 -0.154 0.000 0.982 373 Q CA 2.142 57.837 55.803 -0.179 0.000 0.838 373 Q CB -1.086 27.626 28.738 -0.044 0.000 0.899 373 Q HN 0.390 nan 8.270 nan 0.000 0.423 374 K N 0.537 120.884 120.400 -0.088 0.000 2.113 374 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 374 K C 2.063 178.613 176.600 -0.084 0.000 1.047 374 K CA 1.214 57.454 56.287 -0.078 0.000 0.928 374 K CB -0.667 31.788 32.500 -0.075 0.000 0.716 374 K HN 0.393 nan 8.250 nan 0.000 0.446 375 A N 0.909 123.673 122.820 -0.094 0.000 1.832 375 A HA -0.090 4.230 4.320 -0.001 0.000 0.214 375 A C 2.257 179.748 177.584 -0.155 0.000 1.200 375 A CA 2.023 54.005 52.037 -0.093 0.000 0.610 375 A CB -0.599 18.370 19.000 -0.051 0.000 0.842 375 A HN 0.632 nan 8.150 nan 0.000 0.444 376 K N -0.344 119.876 120.400 -0.300 0.000 2.044 376 K HA -0.171 4.149 4.320 -0.001 0.000 0.210 376 K C 2.189 178.685 176.600 -0.173 0.000 1.049 376 K CA 1.689 57.796 56.287 -0.301 0.000 0.927 376 K CB -0.304 31.895 32.500 -0.502 0.000 0.713 376 K HN 0.515 nan 8.250 nan 0.000 0.443 377 E N 1.086 121.192 120.200 -0.156 0.000 2.085 377 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 377 E C 2.176 178.741 176.600 -0.059 0.000 0.994 377 E CA 1.672 58.017 56.400 -0.092 0.000 0.801 377 E CB -0.216 29.434 29.700 -0.083 0.000 0.743 377 E HN 0.364 nan 8.360 nan 0.000 0.453 378 R N -0.687 119.777 120.500 -0.059 0.000 2.073 378 R HA 0.100 4.439 4.340 -0.001 0.000 0.229 378 R C 2.669 178.956 176.300 -0.021 0.000 1.120 378 R CA 1.362 57.442 56.100 -0.034 0.000 0.967 378 R CB -1.443 28.838 30.300 -0.032 0.000 0.862 378 R HN 0.552 nan 8.270 nan 0.000 0.436 379 L N 1.018 122.221 121.223 -0.034 0.000 1.994 379 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 379 L C 2.583 179.461 176.870 0.013 0.000 1.071 379 L CA 2.754 57.583 54.840 -0.018 0.000 0.745 379 L CB -0.801 41.229 42.059 -0.047 0.000 0.892 379 L HN 0.423 nan 8.230 nan 0.000 0.431 380 E N 0.139 120.338 120.200 -0.001 0.000 2.070 380 E HA -0.255 4.094 4.350 -0.001 0.000 0.197 380 E C 1.988 178.632 176.600 0.073 0.000 1.004 380 E CA 1.887 58.314 56.400 0.045 0.000 0.805 380 E CB -0.530 29.173 29.700 0.006 0.000 0.744 380 E HN 0.558 nan 8.360 nan 0.000 0.451 381 A N 0.620 123.458 122.820 0.030 0.000 1.841 381 A HA -0.260 4.059 4.320 -0.001 0.000 0.216 381 A C 2.373 179.977 177.584 0.034 0.000 1.199 381 A CA 2.840 54.889 52.037 0.021 0.000 0.621 381 A CB -1.310 17.693 19.000 0.004 0.000 0.835 381 A HN 0.267 nan 8.150 nan 0.000 0.445 382 K N -0.736 119.688 120.400 0.041 0.000 2.127 382 K HA -0.263 4.057 4.320 -0.001 0.000 0.208 382 K C 2.109 178.757 176.600 0.081 0.000 1.047 382 K CA 2.244 58.560 56.287 0.048 0.000 0.927 382 K CB -1.152 31.375 32.500 0.043 0.000 0.716 382 K HN 0.857 nan 8.250 nan 0.000 0.450 383 H N -0.473 118.596 119.070 -0.001 0.000 2.321 383 H HA -0.042 4.514 4.556 -0.001 0.000 0.300 383 H C 2.286 177.622 175.328 0.013 0.000 1.087 383 H CA 1.683 57.733 56.048 0.005 0.000 1.319 383 H CB 0.048 29.811 29.762 0.001 0.000 1.379 383 H HN 0.149 nan 8.280 nan 0.000 0.501 384 R N 0.814 121.245 120.500 -0.115 0.000 2.117 384 R HA -0.120 4.219 4.340 -0.001 0.000 0.243 384 R C 2.209 178.446 176.300 -0.105 0.000 1.143 384 R CA 0.735 56.744 56.100 -0.152 0.000 0.968 384 R CB -0.481 29.786 30.300 -0.055 0.000 0.863 384 R HN 0.567 nan 8.270 nan 0.000 0.444 385 E N 0.340 120.510 120.200 -0.050 0.000 2.005 385 E HA -0.204 4.145 4.350 -0.001 0.000 0.198 385 E C 2.014 178.599 176.600 -0.025 0.000 1.010 385 E CA 1.055 57.441 56.400 -0.022 0.000 0.825 385 E CB -0.235 29.465 29.700 0.000 0.000 0.769 385 E HN 0.010 nan 8.360 nan 0.000 0.456 386 R N 0.466 120.955 120.500 -0.018 0.000 2.096 386 R HA -0.130 4.210 4.340 -0.001 0.000 0.240 386 R C 2.342 178.631 176.300 -0.019 0.000 1.139 386 R CA 1.498 57.599 56.100 0.002 0.000 0.952 386 R CB -0.519 29.804 30.300 0.038 0.000 0.854 386 R HN 0.164 nan 8.270 nan 0.000 0.436 387 M N -0.318 119.211 119.600 -0.119 0.000 2.082 387 M HA -0.155 4.324 4.480 -0.001 0.000 0.258 387 M C 2.286 178.581 176.300 -0.009 0.000 1.071 387 M CA 1.972 57.211 55.300 -0.103 0.000 1.103 387 M CB -1.242 31.200 32.600 -0.264 0.000 1.307 387 M HN 0.106 nan 8.290 nan 0.000 0.409 388 S N 0.164 115.848 115.700 -0.026 0.000 2.365 388 S HA -0.205 4.265 4.470 -0.001 0.000 0.225 388 S C 2.075 176.700 174.600 0.043 0.000 1.039 388 S CA 1.715 59.919 58.200 0.008 0.000 1.033 388 S CB -0.394 62.801 63.200 -0.008 0.000 0.887 388 S HN 0.501 nan 8.310 nan 0.000 0.447 389 Q N 0.306 120.131 119.800 0.041 0.000 2.096 389 Q HA -0.131 4.208 4.340 -0.001 0.000 0.208 389 Q C 2.493 178.566 176.000 0.120 0.000 0.993 389 Q CA 1.668 57.510 55.803 0.065 0.000 0.862 389 Q CB -1.241 27.529 28.738 0.053 0.000 0.915 389 Q HN 0.667 nan 8.270 nan 0.000 0.416 390 V N 0.584 120.583 119.914 0.143 0.000 2.237 390 V HA -0.293 3.826 4.120 -0.001 0.000 0.245 390 V C 2.364 178.662 176.094 0.341 0.000 1.046 390 V CA 2.101 64.551 62.300 0.250 0.000 1.007 390 V CB -0.776 31.173 31.823 0.211 0.000 0.638 390 V HN 0.469 nan 8.190 nan 0.000 0.445 391 M N -0.430 119.332 119.600 0.270 0.000 2.106 391 M HA -0.210 4.270 4.480 -0.001 0.000 0.259 391 M C 2.245 178.630 176.300 0.141 0.000 1.068 391 M CA 1.836 57.286 55.300 0.249 0.000 1.100 391 M CB -1.448 31.224 32.600 0.120 0.000 1.351 391 M HN 0.242 nan 8.290 nan 0.000 0.404 392 R N 0.553 121.113 120.500 0.101 0.000 2.075 392 R HA -0.139 4.201 4.340 -0.001 0.000 0.230 392 R C 2.418 178.762 176.300 0.073 0.000 1.140 392 R CA 2.194 58.326 56.100 0.053 0.000 0.928 392 R CB -0.890 29.439 30.300 0.048 0.000 0.834 392 R HN 0.413 nan 8.270 nan 0.000 0.429 393 E N -0.401 119.881 120.200 0.137 0.000 2.136 393 E HA -0.253 4.097 4.350 -0.001 0.000 0.202 393 E C 1.596 178.231 176.600 0.059 0.000 1.019 393 E CA 1.667 58.173 56.400 0.177 0.000 0.819 393 E CB -0.782 29.112 29.700 0.324 0.000 0.739 393 E HN 0.641 nan 8.360 nan 0.000 0.458 394 W N 1.566 122.699 121.300 -0.279 0.000 2.363 394 W HA -0.047 4.612 4.660 -0.001 0.000 0.296 394 W C 2.167 178.357 176.519 -0.548 0.000 1.212 394 W CA 1.916 58.723 57.345 -0.896 0.000 1.260 394 W CB -0.925 28.277 29.460 -0.430 0.000 1.131 394 W HN 0.448 nan 8.180 nan 0.000 0.530 395 E N 0.550 120.693 120.200 -0.094 0.000 2.031 395 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 395 E C 2.174 178.718 176.600 -0.093 0.000 0.994 395 E CA 2.677 58.989 56.400 -0.148 0.000 0.800 395 E CB -0.534 29.090 29.700 -0.127 0.000 0.752 395 E HN 0.111 nan 8.360 nan 0.000 0.447 396 E N 0.063 120.227 120.200 -0.060 0.000 2.049 396 E HA -0.264 4.085 4.350 -0.001 0.000 0.198 396 E C 2.210 178.785 176.600 -0.042 0.000 1.007 396 E CA 1.212 57.591 56.400 -0.035 0.000 0.809 396 E CB -1.268 28.430 29.700 -0.004 0.000 0.749 396 E HN 0.594 nan 8.360 nan 0.000 0.450 397 A N 0.940 123.713 122.820 -0.078 0.000 1.948 397 A HA -0.328 3.992 4.320 -0.001 0.000 0.220 397 A C 2.189 179.751 177.584 -0.037 0.000 1.177 397 A CA 2.091 54.085 52.037 -0.072 0.000 0.636 397 A CB -0.548 18.312 19.000 -0.233 0.000 0.815 397 A HN 0.476 nan 8.150 nan 0.000 0.449 398 E N -1.197 118.981 120.200 -0.038 0.000 2.033 398 E HA -0.106 4.244 4.350 -0.001 0.000 0.189 398 E C 2.395 178.984 176.600 -0.018 0.000 0.979 398 E CA 0.263 56.659 56.400 -0.006 0.000 0.802 398 E CB -0.215 29.477 29.700 -0.012 0.000 0.763 398 E HN 0.376 nan 8.360 nan 0.000 0.449 399 R N 0.834 121.313 120.500 -0.036 0.000 2.112 399 R HA -0.195 4.144 4.340 -0.001 0.000 0.242 399 R C 2.313 178.604 176.300 -0.016 0.000 1.137 399 R CA 1.457 57.539 56.100 -0.030 0.000 0.944 399 R CB -0.353 29.926 30.300 -0.034 0.000 0.857 399 R HN 0.228 nan 8.270 nan 0.000 0.435 400 Q N -0.288 119.505 119.800 -0.012 0.000 1.942 400 Q HA -0.059 4.280 4.340 -0.001 0.000 0.203 400 Q C 1.768 177.769 176.000 0.001 0.000 0.987 400 Q CA 1.861 57.661 55.803 -0.004 0.000 0.844 400 Q CB -0.526 28.212 28.738 0.000 0.000 0.911 400 Q HN 0.337 nan 8.270 nan 0.000 0.423 401 A N 1.381 124.204 122.820 0.006 0.000 2.265 401 A HA -0.079 4.241 4.320 -0.001 0.000 0.213 401 A C 2.000 179.592 177.584 0.013 0.000 1.255 401 A CA 1.066 53.110 52.037 0.013 0.000 0.862 401 A CB -0.473 18.540 19.000 0.022 0.000 0.852 401 A HN 0.332 nan 8.150 nan 0.000 0.484 402 K N -0.511 119.893 120.400 0.007 0.000 1.991 402 K HA -0.156 4.163 4.320 -0.001 0.000 0.212 402 K C 1.043 177.647 176.600 0.007 0.000 1.049 402 K CA 1.786 58.076 56.287 0.006 0.000 0.932 402 K CB -1.912 30.586 32.500 -0.002 0.000 0.717 402 K HN 0.500 nan 8.250 nan 0.000 0.441 403 N N 0.776 119.479 118.700 0.005 0.000 2.586 403 N HA 0.156 4.896 4.740 -0.001 0.000 0.206 403 N C -0.266 175.248 175.510 0.007 0.000 1.377 403 N CA 0.709 53.762 53.050 0.005 0.000 0.871 403 N CB -1.009 37.479 38.487 0.002 0.000 1.107 403 N HN 0.347 nan 8.380 nan 0.000 0.462 404 L N -0.636 120.594 121.223 0.011 0.000 2.313 404 L HA 0.643 4.982 4.340 -0.001 0.000 0.268 404 L C -1.734 175.145 176.870 0.015 0.000 1.010 404 L CA -2.047 52.801 54.840 0.013 0.000 0.814 404 L CB 0.615 42.684 42.059 0.017 0.000 1.304 404 L HN 0.095 nan 8.230 nan 0.000 0.441 405 P HA 0.097 nan 4.420 nan 0.000 0.278 405 P C 0.969 178.282 177.300 0.020 0.000 1.268 405 P CA -0.187 62.922 63.100 0.016 0.000 0.813 405 P CB 0.343 32.052 31.700 0.015 0.000 1.180 406 K N -0.814 119.598 120.400 0.021 0.000 2.076 406 K HA 0.017 4.336 4.320 -0.001 0.000 0.204 406 K C 2.068 178.686 176.600 0.030 0.000 1.051 406 K CA 1.181 57.483 56.287 0.026 0.000 0.949 406 K CB -1.493 31.020 32.500 0.023 0.000 0.726 406 K HN 0.531 nan 8.250 nan 0.000 0.443 407 A N 2.515 125.350 122.820 0.025 0.000 1.882 407 A HA -0.367 3.952 4.320 -0.001 0.000 0.220 407 A C 2.031 179.634 177.584 0.032 0.000 1.253 407 A CA 2.526 54.578 52.037 0.025 0.000 0.664 407 A CB -0.927 18.085 19.000 0.020 0.000 0.838 407 A HN 0.538 nan 8.150 nan 0.000 0.460 408 D N -1.031 119.387 120.400 0.030 0.000 2.077 408 D HA -0.138 4.502 4.640 -0.001 0.000 0.196 408 D C 2.012 178.341 176.300 0.048 0.000 0.986 408 D CA 1.528 55.549 54.000 0.035 0.000 0.829 408 D CB -0.360 40.457 40.800 0.027 0.000 0.983 408 D HN 0.597 nan 8.370 nan 0.000 0.453 409 K N 1.588 122.016 120.400 0.046 0.000 2.020 409 K HA -0.224 4.096 4.320 -0.001 0.000 0.212 409 K C 2.280 178.927 176.600 0.078 0.000 1.050 409 K CA 1.682 58.004 56.287 0.058 0.000 0.929 409 K CB -0.005 32.523 32.500 0.046 0.000 0.714 409 K HN -0.134 nan 8.250 nan 0.000 0.443 410 K N 0.087 120.527 120.400 0.067 0.000 2.032 410 K HA -0.084 4.236 4.320 -0.001 0.000 0.209 410 K C 2.095 178.742 176.600 0.080 0.000 1.048 410 K CA 1.358 57.688 56.287 0.073 0.000 0.927 410 K CB -0.820 31.713 32.500 0.054 0.000 0.712 410 K HN 0.476 nan 8.250 nan 0.000 0.441 411 A N 0.211 123.072 122.820 0.068 0.000 1.972 411 A HA -0.034 4.286 4.320 -0.001 0.000 0.219 411 A C 2.413 180.059 177.584 0.104 0.000 1.169 411 A CA 1.867 53.946 52.037 0.070 0.000 0.635 411 A CB -0.685 18.348 19.000 0.054 0.000 0.810 411 A HN 0.337 nan 8.150 nan 0.000 0.446 412 V N 0.482 120.468 119.914 0.119 0.000 2.261 412 V HA -0.305 3.815 4.120 -0.001 0.000 0.246 412 V C 2.410 178.641 176.094 0.228 0.000 1.047 412 V CA 2.194 64.602 62.300 0.179 0.000 1.015 412 V CB -0.815 31.095 31.823 0.145 0.000 0.642 412 V HN 0.615 nan 8.190 nan 0.000 0.446 413 I N -0.253 120.426 120.570 0.181 0.000 2.248 413 I HA -0.332 3.838 4.170 -0.001 0.000 0.248 413 I C 2.721 178.873 176.117 0.057 0.000 1.107 413 I CA 1.636 63.041 61.300 0.175 0.000 1.373 413 I CB -0.725 37.418 38.000 0.239 0.000 1.055 413 I HN 0.267 nan 8.210 nan 0.000 0.418 414 Q N -0.887 118.954 119.800 0.068 0.000 2.291 414 Q HA -0.209 4.130 4.340 -0.001 0.000 0.205 414 Q C 2.187 178.160 176.000 -0.044 0.000 0.970 414 Q CA 1.337 57.147 55.803 0.013 0.000 0.876 414 Q CB -0.742 28.010 28.738 0.024 0.000 0.935 414 Q HN 0.672 nan 8.270 nan 0.000 0.455 415 H N -1.185 117.826 119.070 -0.098 0.000 2.284 415 H HA -0.025 4.531 4.556 -0.001 0.000 0.304 415 H C 1.765 176.836 175.328 -0.429 0.000 1.069 415 H CA 1.857 57.769 56.048 -0.228 0.000 1.327 415 H CB -0.263 29.373 29.762 -0.208 0.000 1.387 415 H HN 0.453 nan 8.280 nan 0.000 0.498 416 F N 1.130 120.870 119.950 -0.351 0.000 2.146 416 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 416 F C 3.277 178.647 175.800 -0.716 0.000 1.096 416 F CA 1.297 58.898 58.000 -0.666 0.000 1.275 416 F CB -1.163 37.003 39.000 -1.390 0.000 1.008 416 F HN 0.131 nan 8.300 nan 0.000 0.480 417 Q N 0.327 119.806 119.800 -0.535 0.000 2.181 417 Q HA -0.219 4.120 4.340 -0.001 0.000 0.205 417 Q C 2.344 178.237 176.000 -0.180 0.000 0.980 417 Q CA 1.923 57.556 55.803 -0.284 0.000 0.862 417 Q CB -0.593 28.088 28.738 -0.096 0.000 0.905 417 Q HN 0.566 nan 8.270 nan 0.000 0.429 418 E N -0.699 119.364 120.200 -0.229 0.000 2.170 418 E HA 0.009 4.359 4.350 -0.001 0.000 0.191 418 E C 1.990 178.444 176.600 -0.243 0.000 0.981 418 E CA 1.193 57.468 56.400 -0.208 0.000 0.830 418 E CB -0.241 29.324 29.700 -0.226 0.000 0.775 418 E HN 0.695 nan 8.360 nan 0.000 0.470 419 K N -0.320 119.871 120.400 -0.349 0.000 2.217 419 K HA 0.003 4.322 4.320 -0.001 0.000 0.202 419 K C 2.051 178.562 176.600 -0.148 0.000 1.051 419 K CA 1.045 57.150 56.287 -0.304 0.000 0.952 419 K CB -0.022 32.218 32.500 -0.432 0.000 0.736 419 K HN 0.193 nan 8.250 nan 0.000 0.453 420 V N 1.407 121.254 119.914 -0.111 0.000 2.323 420 V HA -0.202 3.918 4.120 -0.001 0.000 0.244 420 V C 1.746 177.850 176.094 0.016 0.000 1.041 420 V CA 1.760 64.062 62.300 0.002 0.000 1.025 420 V CB -0.323 31.540 31.823 0.065 0.000 0.656 420 V HN 0.349 nan 8.190 nan 0.000 0.451 421 E N 0.048 120.240 120.200 -0.014 0.000 2.118 421 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 421 E C 2.387 178.980 176.600 -0.011 0.000 0.992 421 E CA 1.526 57.924 56.400 -0.002 0.000 0.804 421 E CB -0.281 29.407 29.700 -0.019 0.000 0.741 421 E HN 0.524 nan 8.360 nan 0.000 0.458 422 S N 0.595 116.272 115.700 -0.039 0.000 2.353 422 S HA -0.158 4.311 4.470 -0.001 0.000 0.222 422 S C 1.970 176.562 174.600 -0.013 0.000 1.035 422 S CA 1.039 59.214 58.200 -0.041 0.000 1.025 422 S CB -0.208 62.946 63.200 -0.077 0.000 0.902 422 S HN 0.173 nan 8.310 nan 0.000 0.440 423 L N 1.153 122.382 121.223 0.010 0.000 2.027 423 L HA -0.028 4.311 4.340 -0.001 0.000 0.206 423 L C 2.889 179.808 176.870 0.080 0.000 1.074 423 L CA 1.312 56.185 54.840 0.055 0.000 0.745 423 L CB -0.703 41.414 42.059 0.097 0.000 0.898 423 L HN 0.295 nan 8.230 nan 0.000 0.433 424 E N 0.016 120.286 120.200 0.116 0.000 2.219 424 E HA -0.301 4.049 4.350 -0.001 0.000 0.198 424 E C 1.998 178.603 176.600 0.008 0.000 0.998 424 E CA 1.378 57.847 56.400 0.115 0.000 0.818 424 E CB -0.065 29.703 29.700 0.113 0.000 0.741 424 E HN 0.565 nan 8.360 nan 0.000 0.477 425 Q N 0.531 120.331 119.800 0.000 0.000 2.061 425 Q HA -0.126 4.214 4.340 -0.001 0.000 0.195 425 Q C 2.250 178.227 176.000 -0.039 0.000 0.967 425 Q CA 1.353 57.144 55.803 -0.020 0.000 0.829 425 Q CB 0.014 28.743 28.738 -0.015 0.000 0.900 425 Q HN 0.075 nan 8.270 nan 0.000 0.450 426 E N -0.116 120.064 120.200 -0.034 0.000 2.130 426 E HA -0.263 4.086 4.350 -0.001 0.000 0.196 426 E C 1.740 178.296 176.600 -0.073 0.000 0.998 426 E CA 1.241 57.618 56.400 -0.039 0.000 0.806 426 E CB -0.590 29.095 29.700 -0.025 0.000 0.738 426 E HN 0.575 nan 8.360 nan 0.000 0.459 427 A N 0.786 123.529 122.820 -0.129 0.000 1.858 427 A HA 0.094 4.414 4.320 -0.001 0.000 0.216 427 A C 2.694 180.164 177.584 -0.191 0.000 1.190 427 A CA 2.362 54.237 52.037 -0.270 0.000 0.617 427 A CB -1.361 17.229 19.000 -0.683 0.000 0.827 427 A HN 0.787 nan 8.150 nan 0.000 0.443 428 A N -0.031 122.707 122.820 -0.136 0.000 2.032 428 A HA -0.235 4.085 4.320 -0.001 0.000 0.221 428 A C 1.884 179.439 177.584 -0.047 0.000 1.165 428 A CA 1.979 53.971 52.037 -0.076 0.000 0.645 428 A CB -0.624 18.351 19.000 -0.042 0.000 0.807 428 A HN 0.594 nan 8.150 nan 0.000 0.453 429 N N -0.716 117.957 118.700 -0.046 0.000 2.251 429 N HA -0.061 4.678 4.740 -0.001 0.000 0.181 429 N C 1.654 177.153 175.510 -0.019 0.000 1.019 429 N CA 1.327 54.363 53.050 -0.023 0.000 0.862 429 N CB -0.341 38.134 38.487 -0.019 0.000 0.992 429 N HN 0.579 nan 8.380 nan 0.000 0.429 430 E N 1.046 121.223 120.200 -0.039 0.000 2.110 430 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 430 E C 2.025 178.614 176.600 -0.019 0.000 0.988 430 E CA 0.806 57.189 56.400 -0.028 0.000 0.804 430 E CB 0.087 29.759 29.700 -0.045 0.000 0.745 430 E HN 0.219 nan 8.360 nan 0.000 0.458 431 R N 0.117 120.594 120.500 -0.038 0.000 2.075 431 R HA -0.235 4.104 4.340 -0.001 0.000 0.230 431 R C 2.385 178.698 176.300 0.022 0.000 1.140 431 R CA 1.995 58.080 56.100 -0.025 0.000 0.928 431 R CB -0.271 30.003 30.300 -0.043 0.000 0.834 431 R HN 0.069 nan 8.270 nan 0.000 0.429 432 Q N 0.596 120.409 119.800 0.022 0.000 2.133 432 Q HA -0.285 4.054 4.340 -0.001 0.000 0.208 432 Q C 2.031 178.069 176.000 0.063 0.000 0.991 432 Q CA 2.406 58.237 55.803 0.046 0.000 0.867 432 Q CB -0.131 28.626 28.738 0.032 0.000 0.911 432 Q HN 0.469 nan 8.270 nan 0.000 0.417 433 Q N -0.887 118.941 119.800 0.048 0.000 2.045 433 Q HA -0.197 4.142 4.340 -0.001 0.000 0.206 433 Q C 1.965 178.021 176.000 0.093 0.000 0.991 433 Q CA 1.746 57.584 55.803 0.057 0.000 0.851 433 Q CB -0.214 28.547 28.738 0.039 0.000 0.911 433 Q HN 0.318 nan 8.270 nan 0.000 0.418 434 L N -0.457 120.833 121.223 0.112 0.000 1.956 434 L HA -0.238 4.102 4.340 -0.001 0.000 0.216 434 L C 2.323 179.378 176.870 0.308 0.000 1.073 434 L CA 1.544 56.510 54.840 0.210 0.000 0.762 434 L CB -1.172 40.996 42.059 0.181 0.000 0.889 434 L HN 0.122 nan 8.230 nan 0.000 0.433 435 V N -0.657 119.434 119.914 0.295 0.000 2.233 435 V HA -0.348 3.771 4.120 -0.001 0.000 0.252 435 V C 2.572 178.730 176.094 0.106 0.000 1.063 435 V CA 2.017 64.449 62.300 0.219 0.000 1.032 435 V CB -0.817 31.070 31.823 0.106 0.000 0.645 435 V HN 0.455 nan 8.190 nan 0.000 0.446 436 E N 0.175 120.438 120.200 0.105 0.000 2.097 436 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 436 E C 2.331 178.940 176.600 0.015 0.000 1.000 436 E CA 2.043 58.489 56.400 0.077 0.000 0.804 436 E CB -0.664 29.095 29.700 0.099 0.000 0.740 436 E HN 0.696 nan 8.360 nan 0.000 0.454 437 T N 0.593 115.179 114.554 0.052 0.000 2.639 437 T HA -0.161 4.189 4.350 -0.001 0.000 0.261 437 T C 1.711 176.399 174.700 -0.019 0.000 1.053 437 T CA 1.442 63.559 62.100 0.028 0.000 1.158 437 T CB -0.528 68.388 68.868 0.079 0.000 0.863 437 T HN 0.368 nan 8.240 nan 0.000 0.413 438 H N 1.153 120.180 119.070 -0.072 0.000 2.394 438 H HA -0.079 4.477 4.556 -0.001 0.000 0.297 438 H C 2.013 177.143 175.328 -0.329 0.000 1.113 438 H CA 1.501 57.426 56.048 -0.204 0.000 1.277 438 H CB -0.386 29.066 29.762 -0.516 0.000 1.370 438 H HN 0.247 nan 8.280 nan 0.000 0.506 439 M N 0.212 119.680 119.600 -0.219 0.000 2.213 439 M HA -0.090 4.390 4.480 -0.001 0.000 0.263 439 M C 2.668 178.777 176.300 -0.319 0.000 1.062 439 M CA 1.184 56.319 55.300 -0.274 0.000 1.105 439 M CB -0.750 31.631 32.600 -0.366 0.000 1.385 439 M HN 0.432 nan 8.290 nan 0.000 0.417 440 A N 0.338 122.983 122.820 -0.291 0.000 1.872 440 A HA -0.111 4.208 4.320 -0.001 0.000 0.214 440 A C 2.200 179.619 177.584 -0.275 0.000 1.187 440 A CA 1.075 52.973 52.037 -0.231 0.000 0.614 440 A CB -0.509 18.402 19.000 -0.148 0.000 0.826 440 A HN 0.416 nan 8.150 nan 0.000 0.442 441 R N -0.470 119.823 120.500 -0.345 0.000 2.127 441 R HA -0.092 4.248 4.340 -0.001 0.000 0.238 441 R C 1.886 177.877 176.300 -0.514 0.000 1.134 441 R CA 1.437 57.287 56.100 -0.417 0.000 0.975 441 R CB -0.480 29.500 30.300 -0.532 0.000 0.865 441 R HN 0.406 nan 8.270 nan 0.000 0.447 442 V N 0.820 120.351 119.914 -0.639 0.000 2.488 442 V HA -0.184 3.936 4.120 -0.001 0.000 0.246 442 V C 2.261 178.005 176.094 -0.583 0.000 1.046 442 V CA 1.828 63.746 62.300 -0.637 0.000 1.053 442 V CB -0.373 31.035 31.823 -0.691 0.000 0.679 442 V HN 0.270 nan 8.190 nan 0.000 0.458 443 E N 1.693 121.595 120.200 -0.496 0.000 2.058 443 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 443 E C 2.102 178.562 176.600 -0.234 0.000 0.997 443 E CA 2.036 58.231 56.400 -0.343 0.000 0.801 443 E CB -0.638 28.952 29.700 -0.183 0.000 0.746 443 E HN 0.447 nan 8.360 nan 0.000 0.450 444 A N 0.660 123.353 122.820 -0.213 0.000 1.884 444 A HA -0.277 4.042 4.320 -0.001 0.000 0.219 444 A C 2.429 179.925 177.584 -0.148 0.000 1.197 444 A CA 2.474 54.420 52.037 -0.150 0.000 0.637 444 A CB -0.808 18.101 19.000 -0.152 0.000 0.827 444 A HN 0.434 nan 8.150 nan 0.000 0.450 445 M N -1.369 118.111 119.600 -0.200 0.000 2.115 445 M HA -0.182 4.298 4.480 -0.001 0.000 0.258 445 M C 1.978 178.191 176.300 -0.144 0.000 1.071 445 M CA 1.652 56.850 55.300 -0.171 0.000 1.100 445 M CB -0.569 31.905 32.600 -0.211 0.000 1.292 445 M HN 0.328 nan 8.290 nan 0.000 0.415 446 L N 0.460 121.568 121.223 -0.193 0.000 2.450 446 L HA -0.204 4.135 4.340 -0.001 0.000 0.225 446 L C 1.849 178.672 176.870 -0.079 0.000 1.145 446 L CA 1.387 56.140 54.840 -0.145 0.000 0.801 446 L CB -1.005 40.936 42.059 -0.198 0.000 0.924 446 L HN 0.358 nan 8.230 nan 0.000 0.447 447 N N -0.937 117.722 118.700 -0.068 0.000 2.305 447 N HA -0.116 4.624 4.740 -0.001 0.000 0.179 447 N C 1.407 176.912 175.510 -0.010 0.000 1.019 447 N CA 0.767 53.806 53.050 -0.018 0.000 0.869 447 N CB 0.132 38.614 38.487 -0.008 0.000 1.000 447 N HN 0.184 nan 8.380 nan 0.000 0.431 448 D N -0.493 119.891 120.400 -0.027 0.000 2.117 448 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 448 D C 2.127 178.424 176.300 -0.005 0.000 0.987 448 D CA 0.737 54.727 54.000 -0.016 0.000 0.829 448 D CB -0.235 40.548 40.800 -0.028 0.000 0.961 448 D HN 0.039 nan 8.370 nan 0.000 0.460 449 R N 0.288 120.777 120.500 -0.018 0.000 2.091 449 R HA -0.029 4.311 4.340 -0.001 0.000 0.238 449 R C 2.305 178.614 176.300 0.016 0.000 1.136 449 R CA 1.039 57.133 56.100 -0.009 0.000 0.959 449 R CB -0.927 29.355 30.300 -0.030 0.000 0.856 449 R HN 0.260 nan 8.270 nan 0.000 0.437 450 R N 0.887 121.398 120.500 0.018 0.000 2.115 450 R HA 0.009 4.348 4.340 -0.001 0.000 0.230 450 R C 2.330 178.703 176.300 0.122 0.000 1.111 450 R CA 1.732 57.868 56.100 0.059 0.000 0.976 450 R CB -0.370 29.952 30.300 0.037 0.000 0.870 450 R HN 0.408 nan 8.270 nan 0.000 0.445 451 R N 0.058 120.599 120.500 0.069 0.000 2.051 451 R HA -0.056 4.283 4.340 -0.001 0.000 0.225 451 R C 1.915 178.243 176.300 0.046 0.000 1.155 451 R CA 0.850 56.983 56.100 0.056 0.000 0.945 451 R CB -0.374 29.943 30.300 0.028 0.000 0.840 451 R HN 0.085 nan 8.270 nan 0.000 0.432 452 L N 1.313 122.555 121.223 0.032 0.000 2.661 452 L HA -0.086 4.253 4.340 -0.001 0.000 0.236 452 L C 1.963 178.856 176.870 0.039 0.000 1.176 452 L CA 1.556 56.412 54.840 0.026 0.000 0.836 452 L CB -0.699 41.370 42.059 0.016 0.000 0.960 452 L HN 0.391 nan 8.230 nan 0.000 0.455 453 A N -1.487 121.374 122.820 0.069 0.000 1.993 453 A HA 0.098 4.418 4.320 -0.001 0.000 0.207 453 A C 2.021 179.669 177.584 0.106 0.000 1.224 453 A CA 0.389 52.486 52.037 0.100 0.000 0.749 453 A CB -0.276 18.809 19.000 0.141 0.000 0.884 453 A HN 0.287 nan 8.150 nan 0.000 0.467 454 L N -0.013 121.257 121.223 0.079 0.000 2.270 454 L HA 0.137 4.477 4.340 -0.001 0.000 0.210 454 L C 1.675 178.527 176.870 -0.030 0.000 1.104 454 L CA 1.809 56.603 54.840 -0.077 0.000 0.804 454 L CB -0.356 41.613 42.059 -0.150 0.000 0.937 454 L HN 0.424 nan 8.230 nan 0.000 0.450 455 E N -0.405 119.791 120.200 -0.006 0.000 2.338 455 E HA -0.150 4.199 4.350 -0.001 0.000 0.197 455 E C 1.291 177.879 176.600 -0.020 0.000 1.007 455 E CA 0.866 57.256 56.400 -0.017 0.000 0.849 455 E CB 0.031 29.728 29.700 -0.005 0.000 0.774 455 E HN 0.583 nan 8.360 nan 0.000 0.506 456 N N -0.144 118.554 118.700 -0.003 0.000 2.258 456 N HA -0.113 4.626 4.740 -0.001 0.000 0.183 456 N C 1.440 176.924 175.510 -0.044 0.000 1.029 456 N CA 0.589 53.629 53.050 -0.017 0.000 0.857 456 N CB -0.538 37.944 38.487 -0.008 0.000 1.008 456 N HN 0.166 nan 8.380 nan 0.000 0.433 457 Y N 0.985 121.198 120.300 -0.145 0.000 2.365 457 Y HA -0.013 4.536 4.550 -0.001 0.000 0.287 457 Y C 1.659 177.470 175.900 -0.148 0.000 1.162 457 Y CA 1.134 59.134 58.100 -0.166 0.000 1.260 457 Y CB -0.247 38.094 38.460 -0.197 0.000 0.976 457 Y HN 0.068 nan 8.280 nan 0.000 0.548 458 I N -1.504 118.914 120.570 -0.254 0.000 2.731 458 I HA -0.186 3.984 4.170 -0.001 0.000 0.260 458 I C 2.243 178.241 176.117 -0.199 0.000 1.138 458 I CA 0.906 62.018 61.300 -0.313 0.000 1.461 458 I CB -0.215 37.671 38.000 -0.191 0.000 1.128 458 I HN 0.103 nan 8.210 nan 0.000 0.438 459 T N 0.893 115.376 114.554 -0.118 0.000 2.720 459 T HA -0.197 4.153 4.350 -0.001 0.000 0.268 459 T C 1.817 176.484 174.700 -0.054 0.000 1.037 459 T CA 1.640 63.704 62.100 -0.060 0.000 1.144 459 T CB -0.141 68.719 68.868 -0.014 0.000 0.864 459 T HN 0.455 nan 8.240 nan 0.000 0.444 460 A N 1.270 124.037 122.820 -0.089 0.000 1.819 460 A HA 0.044 4.364 4.320 -0.001 0.000 0.215 460 A C 2.117 179.635 177.584 -0.110 0.000 1.226 460 A CA 1.290 53.295 52.037 -0.053 0.000 0.608 460 A CB -1.252 17.660 19.000 -0.146 0.000 0.877 460 A HN 0.406 nan 8.150 nan 0.000 0.452 461 L N -0.535 120.543 121.223 -0.242 0.000 2.386 461 L HA -0.275 4.064 4.340 -0.001 0.000 0.220 461 L C 2.355 179.122 176.870 -0.172 0.000 1.115 461 L CA 2.338 57.022 54.840 -0.260 0.000 0.780 461 L CB -0.562 41.190 42.059 -0.513 0.000 0.902 461 L HN 0.499 nan 8.230 nan 0.000 0.442 462 Q N -0.263 119.451 119.800 -0.144 0.000 2.096 462 Q HA 0.057 4.396 4.340 -0.001 0.000 0.204 462 Q C 1.117 177.079 176.000 -0.064 0.000 0.982 462 Q CA 1.258 57.003 55.803 -0.098 0.000 0.850 462 Q CB -0.194 28.498 28.738 -0.078 0.000 0.901 462 Q HN 0.685 nan 8.270 nan 0.000 0.422 463 A N -3.135 119.656 122.820 -0.048 0.000 5.629 463 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 463 A C 0.946 178.519 177.584 -0.019 0.000 2.464 463 A CA 0.665 52.685 52.037 -0.029 0.000 0.700 463 A CB -1.263 17.718 19.000 -0.032 0.000 0.804 463 A HN 0.788 nan 8.150 nan 0.000 0.319 464 V N -3.624 116.280 119.914 -0.017 0.000 0.666 464 V HA -0.316 3.803 4.120 -0.001 0.000 0.092 464 V C -0.383 175.705 176.094 -0.010 0.000 1.137 464 V CA 2.692 64.984 62.300 -0.013 0.000 3.177 464 V CB -2.785 29.030 31.823 -0.014 0.000 0.381 464 V HN 1.266 nan 8.190 nan 0.000 0.363 465 P HA 0.145 nan 4.420 nan 0.000 0.214 465 P C -1.944 175.354 177.300 -0.004 0.000 1.162 465 P CA 0.904 63.999 63.100 -0.008 0.000 0.871 465 P CB -0.867 30.826 31.700 -0.012 0.000 0.783 466 P HA -0.159 nan 4.420 nan 0.000 0.262 466 P C -0.400 176.911 177.300 0.018 0.000 1.110 466 P CA 1.065 64.177 63.100 0.019 0.000 0.752 466 P CB 0.134 31.843 31.700 0.014 0.000 0.695 467 R N 4.156 124.676 120.500 0.033 0.000 2.480 467 R HA 0.310 4.650 4.340 -0.001 0.000 0.306 467 R C -1.590 174.741 176.300 0.053 0.000 0.958 467 R CA -1.593 54.526 56.100 0.031 0.000 0.861 467 R CB 0.608 30.920 30.300 0.020 0.000 1.171 467 R HN 0.442 nan 8.270 nan 0.000 0.445 468 P HA -0.359 nan 4.420 nan 0.000 0.225 468 P C 1.626 178.966 177.300 0.067 0.000 1.154 468 P CA 1.537 64.666 63.100 0.048 0.000 0.885 468 P CB 0.146 31.868 31.700 0.035 0.000 0.785 469 R N -1.303 119.238 120.500 0.070 0.000 2.083 469 R HA -0.216 4.123 4.340 -0.001 0.000 0.237 469 R C 2.330 178.711 176.300 0.135 0.000 1.137 469 R CA 2.228 58.377 56.100 0.081 0.000 0.951 469 R CB -1.969 28.368 30.300 0.062 0.000 0.851 469 R HN 0.506 nan 8.270 nan 0.000 0.434 470 H N -0.756 118.328 119.070 0.023 0.000 2.389 470 H HA -0.031 4.524 4.556 -0.001 0.000 0.299 470 H C 2.123 177.481 175.328 0.049 0.000 1.081 470 H CA 1.608 57.673 56.048 0.028 0.000 1.345 470 H CB 0.067 29.838 29.762 0.016 0.000 1.393 470 H HN 0.219 nan 8.280 nan 0.000 0.520 471 V N 0.330 120.290 119.914 0.077 0.000 2.277 471 V HA -0.369 3.750 4.120 -0.001 0.000 0.253 471 V C 2.702 178.845 176.094 0.082 0.000 1.067 471 V CA 2.271 64.600 62.300 0.049 0.000 1.047 471 V CB -1.390 30.479 31.823 0.076 0.000 0.649 471 V HN 0.440 nan 8.190 nan 0.000 0.447 472 F N 0.831 120.822 119.950 0.070 0.000 2.113 472 F HA -0.139 4.387 4.527 -0.001 0.000 0.297 472 F C 2.527 178.347 175.800 0.033 0.000 1.103 472 F CA 1.658 59.691 58.000 0.054 0.000 1.248 472 F CB -0.846 38.183 39.000 0.049 0.000 0.999 472 F HN 0.468 nan 8.300 nan 0.000 0.475 473 N N -0.104 118.620 118.700 0.039 0.000 2.137 473 N HA -0.203 4.536 4.740 -0.001 0.000 0.190 473 N C 1.679 177.187 175.510 -0.004 0.000 1.017 473 N CA 2.086 55.161 53.050 0.042 0.000 0.859 473 N CB -0.450 38.117 38.487 0.133 0.000 1.002 473 N HN 0.373 nan 8.380 nan 0.000 0.428 474 M N 0.106 119.662 119.600 -0.073 0.000 2.299 474 M HA 0.085 4.565 4.480 -0.001 0.000 0.264 474 M C 2.256 178.577 176.300 0.036 0.000 1.095 474 M CA 0.403 55.672 55.300 -0.052 0.000 1.165 474 M CB -1.347 31.157 32.600 -0.161 0.000 1.349 474 M HN 0.061 nan 8.290 nan 0.000 0.446 475 L N 1.629 122.892 121.223 0.066 0.000 2.013 475 L HA -0.215 4.125 4.340 -0.001 0.000 0.212 475 L C 2.538 179.395 176.870 -0.022 0.000 1.073 475 L CA 2.092 56.914 54.840 -0.030 0.000 0.753 475 L CB -0.818 41.232 42.059 -0.016 0.000 0.890 475 L HN 0.250 nan 8.230 nan 0.000 0.432 476 K N 0.462 120.857 120.400 -0.009 0.000 2.103 476 K HA -0.250 4.069 4.320 -0.001 0.000 0.207 476 K C 1.994 178.580 176.600 -0.023 0.000 1.048 476 K CA 2.108 58.383 56.287 -0.021 0.000 0.930 476 K CB -0.289 32.207 32.500 -0.006 0.000 0.716 476 K HN 0.533 nan 8.250 nan 0.000 0.444 477 K N -0.515 119.887 120.400 0.004 0.000 2.097 477 K HA -0.160 4.160 4.320 -0.001 0.000 0.205 477 K C 2.251 178.861 176.600 0.017 0.000 1.050 477 K CA 1.313 57.605 56.287 0.008 0.000 0.938 477 K CB -0.391 32.123 32.500 0.023 0.000 0.718 477 K HN 0.184 nan 8.250 nan 0.000 0.442 478 Y N 2.032 122.272 120.300 -0.099 0.000 2.070 478 Y HA -0.268 4.282 4.550 -0.001 0.000 0.280 478 Y C 1.989 177.809 175.900 -0.134 0.000 1.148 478 Y CA 1.205 59.231 58.100 -0.123 0.000 1.125 478 Y CB -0.689 37.649 38.460 -0.204 0.000 0.975 478 Y HN -0.270 nan 8.280 nan 0.000 0.492 479 V N 1.041 120.746 119.914 -0.348 0.000 2.380 479 V HA -0.353 3.766 4.120 -0.001 0.000 0.251 479 V C 2.520 178.436 176.094 -0.298 0.000 1.063 479 V CA 2.296 64.349 62.300 -0.411 0.000 1.055 479 V CB -0.862 30.828 31.823 -0.223 0.000 0.657 479 V HN 0.298 nan 8.190 nan 0.000 0.455 480 R N 0.608 120.997 120.500 -0.185 0.000 2.088 480 R HA -0.133 4.207 4.340 -0.001 0.000 0.232 480 R C 2.338 178.555 176.300 -0.138 0.000 1.136 480 R CA 2.022 58.047 56.100 -0.125 0.000 0.926 480 R CB -1.096 29.161 30.300 -0.071 0.000 0.837 480 R HN 0.447 nan 8.270 nan 0.000 0.429 481 A N 0.173 122.912 122.820 -0.136 0.000 1.892 481 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 481 A C 2.127 179.614 177.584 -0.162 0.000 1.188 481 A CA 2.038 54.005 52.037 -0.117 0.000 0.631 481 A CB -0.786 18.169 19.000 -0.077 0.000 0.822 481 A HN 0.484 nan 8.150 nan 0.000 0.447 482 E N -0.181 119.840 120.200 -0.299 0.000 2.038 482 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 482 E C 2.232 178.697 176.600 -0.226 0.000 1.000 482 E CA 1.955 58.154 56.400 -0.334 0.000 0.803 482 E CB -0.319 29.011 29.700 -0.617 0.000 0.750 482 E HN 0.726 nan 8.360 nan 0.000 0.448 483 Q N -0.361 119.303 119.800 -0.225 0.000 2.061 483 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 483 Q C 2.329 178.283 176.000 -0.076 0.000 0.984 483 Q CA 1.916 57.627 55.803 -0.152 0.000 0.846 483 Q CB -0.169 28.486 28.738 -0.137 0.000 0.902 483 Q HN 0.037 nan 8.270 nan 0.000 0.421 484 K N 0.654 121.014 120.400 -0.066 0.000 2.211 484 K HA -0.199 4.121 4.320 -0.001 0.000 0.204 484 K C 1.273 177.883 176.600 0.016 0.000 1.047 484 K CA 1.874 58.148 56.287 -0.020 0.000 0.935 484 K CB -0.377 32.104 32.500 -0.032 0.000 0.728 484 K HN 0.379 nan 8.250 nan 0.000 0.452 485 D N -0.753 119.646 120.400 -0.003 0.000 2.137 485 D HA 0.030 4.670 4.640 -0.001 0.000 0.202 485 D C 2.195 178.556 176.300 0.101 0.000 0.970 485 D CA 1.053 55.090 54.000 0.062 0.000 0.837 485 D CB -0.031 40.807 40.800 0.062 0.000 0.981 485 D HN 0.275 nan 8.370 nan 0.000 0.475 486 R N 0.107 120.630 120.500 0.039 0.000 2.122 486 R HA -0.269 4.071 4.340 -0.001 0.000 0.236 486 R C 2.253 178.599 176.300 0.076 0.000 1.129 486 R CA 2.072 58.204 56.100 0.052 0.000 0.925 486 R CB -0.201 30.084 30.300 -0.024 0.000 0.850 486 R HN 0.190 nan 8.270 nan 0.000 0.431 487 Q N -0.991 118.844 119.800 0.058 0.000 1.935 487 Q HA -0.284 4.056 4.340 -0.001 0.000 0.212 487 Q C 2.184 178.242 176.000 0.097 0.000 1.008 487 Q CA 2.238 58.083 55.803 0.069 0.000 0.868 487 Q CB -0.617 28.157 28.738 0.059 0.000 0.946 487 Q HN 0.507 nan 8.270 nan 0.000 0.418 488 H N -0.335 118.754 119.070 0.033 0.000 2.400 488 H HA -0.171 4.384 4.556 -0.001 0.000 0.295 488 H C 1.647 177.015 175.328 0.067 0.000 1.118 488 H CA 1.933 58.004 56.048 0.038 0.000 1.256 488 H CB 0.089 29.846 29.762 -0.008 0.000 1.365 488 H HN 0.293 nan 8.280 nan 0.000 0.502 489 T N 1.130 115.727 114.554 0.070 0.000 2.788 489 T HA -0.113 4.236 4.350 -0.001 0.000 0.268 489 T C 2.140 176.869 174.700 0.048 0.000 1.044 489 T CA 0.891 63.017 62.100 0.043 0.000 1.139 489 T CB -0.238 68.688 68.868 0.097 0.000 0.867 489 T HN 0.100 nan 8.240 nan 0.000 0.454 490 L N 0.622 121.875 121.223 0.051 0.000 2.141 490 L HA 0.086 4.426 4.340 -0.001 0.000 0.209 490 L C 2.183 179.116 176.870 0.104 0.000 1.094 490 L CA 1.659 56.549 54.840 0.084 0.000 0.763 490 L CB -0.446 41.652 42.059 0.066 0.000 0.908 490 L HN -0.018 nan 8.230 nan 0.000 0.437 491 K N -1.390 119.030 120.400 0.033 0.000 2.057 491 K HA -0.172 4.148 4.320 -0.001 0.000 0.207 491 K C 2.222 178.894 176.600 0.120 0.000 1.049 491 K CA 1.391 57.703 56.287 0.042 0.000 0.931 491 K CB -0.507 32.005 32.500 0.019 0.000 0.714 491 K HN 0.480 nan 8.250 nan 0.000 0.440 492 H N -1.429 117.589 119.070 -0.086 0.000 2.353 492 H HA -0.163 4.393 4.556 -0.001 0.000 0.300 492 H C 1.874 177.272 175.328 0.116 0.000 1.090 492 H CA 1.365 57.405 56.048 -0.014 0.000 1.327 492 H CB -0.015 29.676 29.762 -0.118 0.000 1.383 492 H HN 0.161 nan 8.280 nan 0.000 0.508 493 F N 2.096 121.989 119.950 -0.095 0.000 2.046 493 F HA -0.206 4.321 4.527 -0.001 0.000 0.297 493 F C 2.303 178.045 175.800 -0.096 0.000 1.123 493 F CA 2.083 59.992 58.000 -0.152 0.000 1.199 493 F CB -0.588 38.361 39.000 -0.085 0.000 0.972 493 F HN 0.223 nan 8.300 nan 0.000 0.474 494 E N -1.303 118.882 120.200 -0.026 0.000 2.171 494 E HA -0.260 4.089 4.350 -0.001 0.000 0.197 494 E C 1.718 178.205 176.600 -0.188 0.000 0.997 494 E CA 1.252 57.547 56.400 -0.175 0.000 0.810 494 E CB -0.413 29.215 29.700 -0.120 0.000 0.738 494 E HN 0.472 nan 8.360 nan 0.000 0.467 495 H N -0.138 118.911 119.070 -0.035 0.000 2.556 495 H HA 0.047 4.603 4.556 -0.001 0.000 0.273 495 H C 0.045 175.358 175.328 -0.025 0.000 1.030 495 H CA 0.289 56.341 56.048 0.007 0.000 1.156 495 H CB 0.093 29.911 29.762 0.094 0.000 1.326 495 H HN -0.060 nan 8.280 nan 0.000 0.609 496 V N 1.740 121.632 119.914 -0.037 0.000 2.052 496 V HA 0.005 4.125 4.120 -0.001 0.000 0.281 496 V C 0.669 176.716 176.094 -0.078 0.000 1.668 496 V CA 0.153 62.405 62.300 -0.080 0.000 1.621 496 V CB -0.511 31.188 31.823 -0.207 0.000 1.488 496 V HN 0.038 nan 8.190 nan 0.000 0.513 497 R N 1.758 122.256 120.500 -0.003 0.000 2.423 497 R HA 0.606 4.946 4.340 -0.001 0.000 0.293 497 R C 0.181 176.491 176.300 0.015 0.000 1.196 497 R CA 0.029 56.123 56.100 -0.009 0.000 1.262 497 R CB 0.963 31.264 30.300 0.001 0.000 1.116 497 R HN 0.523 nan 8.270 nan 0.000 0.566 498 M N -0.955 118.642 119.600 -0.004 0.000 5.322 498 M HA -0.004 4.476 4.480 -0.001 0.000 0.658 498 M C -0.024 176.270 176.300 -0.010 0.000 2.258 498 M CA -0.343 54.957 55.300 -0.000 0.000 0.487 498 M CB -0.483 32.124 32.600 0.011 0.000 1.957 498 M HN 0.403 nan 8.290 nan 0.000 0.741 499 V N 1.692 121.592 119.914 -0.024 0.000 3.067 499 V HA -0.162 3.957 4.120 -0.001 0.000 0.285 499 V C 0.627 176.709 176.094 -0.020 0.000 1.308 499 V CA 2.012 64.293 62.300 -0.031 0.000 1.374 499 V CB -0.688 31.106 31.823 -0.048 0.000 0.808 499 V HN 0.729 nan 8.190 nan 0.000 0.448 500 D N 4.203 124.594 120.400 -0.015 0.000 2.973 500 D HA 0.285 4.925 4.640 -0.001 0.000 0.187 500 D C -1.465 174.830 176.300 -0.009 0.000 1.467 500 D CA 0.720 54.714 54.000 -0.010 0.000 1.515 500 D CB -0.335 40.461 40.800 -0.007 0.000 1.182 500 D HN 0.626 nan 8.370 nan 0.000 0.213 501 P HA 0.224 nan 4.420 nan 0.000 0.327 501 P C 0.412 177.709 177.300 -0.005 0.000 1.342 501 P CA 0.092 63.190 63.100 -0.004 0.000 0.761 501 P CB 0.185 31.885 31.700 -0.001 0.000 1.675 502 K N -0.748 119.651 120.400 -0.002 0.000 2.374 502 K HA 0.031 4.350 4.320 -0.001 0.000 0.196 502 K C 1.721 178.322 176.600 0.003 0.000 1.023 502 K CA 0.362 56.649 56.287 -0.000 0.000 1.103 502 K CB -0.647 31.854 32.500 0.002 0.000 0.848 502 K HN 0.179 nan 8.250 nan 0.000 0.528 503 K N -0.376 120.026 120.400 0.003 0.000 2.147 503 K HA 0.073 4.392 4.320 -0.001 0.000 0.205 503 K C 2.450 179.053 176.600 0.005 0.000 1.049 503 K CA 1.152 57.444 56.287 0.008 0.000 0.936 503 K CB -0.939 31.567 32.500 0.010 0.000 0.722 503 K HN 0.586 nan 8.250 nan 0.000 0.446 504 A N 1.048 123.864 122.820 -0.007 0.000 1.902 504 A HA 0.064 4.384 4.320 -0.001 0.000 0.217 504 A C 2.463 180.033 177.584 -0.023 0.000 1.181 504 A CA 1.758 53.780 52.037 -0.024 0.000 0.623 504 A CB -0.775 18.202 19.000 -0.038 0.000 0.818 504 A HN 0.479 nan 8.150 nan 0.000 0.443 505 A N -1.506 121.310 122.820 -0.008 0.000 2.119 505 A HA 0.059 4.379 4.320 -0.001 0.000 0.216 505 A C 2.093 179.692 177.584 0.026 0.000 1.152 505 A CA 1.592 53.635 52.037 0.010 0.000 0.708 505 A CB -0.464 18.541 19.000 0.008 0.000 0.805 505 A HN 0.505 nan 8.150 nan 0.000 0.460 506 Q N -0.168 119.644 119.800 0.019 0.000 2.049 506 Q HA -0.023 4.317 4.340 -0.001 0.000 0.198 506 Q C 2.029 178.050 176.000 0.034 0.000 0.971 506 Q CA 1.491 57.310 55.803 0.026 0.000 0.833 506 Q CB -0.486 28.265 28.738 0.022 0.000 0.896 506 Q HN 0.802 nan 8.270 nan 0.000 0.434 507 I N 0.394 120.979 120.570 0.026 0.000 2.202 507 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 507 I C 2.902 179.049 176.117 0.050 0.000 1.091 507 I CA 1.516 62.829 61.300 0.021 0.000 1.368 507 I CB -0.552 37.434 38.000 -0.023 0.000 1.058 507 I HN 0.268 nan 8.210 nan 0.000 0.410 508 R N 0.374 120.928 120.500 0.090 0.000 2.185 508 R HA -0.221 4.119 4.340 -0.001 0.000 0.247 508 R C 2.283 178.699 176.300 0.193 0.000 1.159 508 R CA 2.103 58.382 56.100 0.298 0.000 0.988 508 R CB -1.303 29.153 30.300 0.260 0.000 0.871 508 R HN 0.564 nan 8.270 nan 0.000 0.458 509 S N -0.523 115.235 115.700 0.097 0.000 2.336 509 S HA -0.116 4.353 4.470 -0.001 0.000 0.216 509 S C 2.094 176.722 174.600 0.046 0.000 1.032 509 S CA 1.196 59.429 58.200 0.055 0.000 0.973 509 S CB -0.259 62.967 63.200 0.043 0.000 0.888 509 S HN 0.706 nan 8.310 nan 0.000 0.455 510 Q N 0.902 120.735 119.800 0.055 0.000 2.112 510 Q HA -0.086 4.254 4.340 -0.001 0.000 0.206 510 Q C 2.421 178.469 176.000 0.080 0.000 0.987 510 Q CA 1.428 57.273 55.803 0.069 0.000 0.858 510 Q CB -1.260 27.524 28.738 0.077 0.000 0.905 510 Q HN 0.511 nan 8.270 nan 0.000 0.420 511 V N 0.978 120.926 119.914 0.056 0.000 2.270 511 V HA -0.236 3.884 4.120 -0.001 0.000 0.245 511 V C 2.296 178.379 176.094 -0.019 0.000 1.043 511 V CA 1.857 64.177 62.300 0.034 0.000 1.014 511 V CB -0.506 31.336 31.823 0.033 0.000 0.645 511 V HN 0.250 nan 8.190 nan 0.000 0.447 512 M N 0.066 119.606 119.600 -0.100 0.000 2.279 512 M HA -0.131 4.349 4.480 -0.001 0.000 0.264 512 M C 2.014 178.281 176.300 -0.055 0.000 1.062 512 M CA 1.874 57.071 55.300 -0.172 0.000 1.099 512 M CB -0.981 31.503 32.600 -0.193 0.000 1.394 512 M HN 0.417 nan 8.290 nan 0.000 0.426 513 T N -1.108 113.451 114.554 0.008 0.000 2.643 513 T HA -0.190 4.160 4.350 -0.001 0.000 0.264 513 T C 1.818 176.562 174.700 0.073 0.000 1.045 513 T CA 1.696 63.816 62.100 0.034 0.000 1.155 513 T CB -0.625 68.275 68.868 0.053 0.000 0.863 513 T HN 0.468 nan 8.240 nan 0.000 0.420 514 H N 0.954 120.031 119.070 0.011 0.000 2.456 514 H HA 0.011 4.567 4.556 -0.001 0.000 0.296 514 H C 2.208 177.557 175.328 0.036 0.000 1.079 514 H CA 0.904 56.970 56.048 0.031 0.000 1.322 514 H CB -0.365 29.428 29.762 0.051 0.000 1.388 514 H HN 0.214 nan 8.280 nan 0.000 0.538 515 L N 1.043 122.388 121.223 0.203 0.000 2.093 515 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 515 L C 2.919 179.859 176.870 0.117 0.000 1.085 515 L CA 1.818 56.754 54.840 0.159 0.000 0.755 515 L CB -1.020 41.058 42.059 0.032 0.000 0.904 515 L HN 0.027 nan 8.230 nan 0.000 0.435 516 R N -1.184 119.330 120.500 0.022 0.000 2.081 516 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 516 R C 2.203 178.526 176.300 0.038 0.000 1.131 516 R CA 1.594 57.688 56.100 -0.010 0.000 0.960 516 R CB -1.364 28.909 30.300 -0.044 0.000 0.856 516 R HN 0.459 nan 8.270 nan 0.000 0.436 517 V N 1.249 121.152 119.914 -0.019 0.000 2.220 517 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 517 V C 2.518 178.583 176.094 -0.048 0.000 1.049 517 V CA 2.488 64.749 62.300 -0.066 0.000 1.003 517 V CB -0.600 31.112 31.823 -0.185 0.000 0.634 517 V HN 0.495 nan 8.190 nan 0.000 0.444 518 I N -1.252 119.253 120.570 -0.109 0.000 2.161 518 I HA -0.414 3.756 4.170 -0.001 0.000 0.246 518 I C 2.369 178.466 176.117 -0.033 0.000 1.048 518 I CA 2.286 63.540 61.300 -0.076 0.000 1.314 518 I CB -0.460 37.541 38.000 0.002 0.000 1.014 518 I HN 0.326 nan 8.210 nan 0.000 0.418 519 Y N 0.920 121.178 120.300 -0.070 0.000 2.084 519 Y HA -0.251 4.298 4.550 -0.001 0.000 0.279 519 Y C 2.912 178.792 175.900 -0.033 0.000 1.119 519 Y CA 1.688 59.758 58.100 -0.051 0.000 1.101 519 Y CB -1.109 37.325 38.460 -0.044 0.000 0.989 519 Y HN -0.008 nan 8.280 nan 0.000 0.484 520 E N 0.469 120.753 120.200 0.141 0.000 2.055 520 E HA -0.340 4.010 4.350 -0.001 0.000 0.209 520 E C 2.169 178.801 176.600 0.053 0.000 1.036 520 E CA 1.978 58.422 56.400 0.074 0.000 0.849 520 E CB -0.896 28.830 29.700 0.044 0.000 0.767 520 E HN 0.646 nan 8.360 nan 0.000 0.461 521 R N 0.612 121.135 120.500 0.038 0.000 2.154 521 R HA -0.184 4.155 4.340 -0.001 0.000 0.248 521 R C 2.575 178.946 176.300 0.118 0.000 1.155 521 R CA 2.343 58.476 56.100 0.054 0.000 0.979 521 R CB -0.631 29.690 30.300 0.035 0.000 0.869 521 R HN 0.468 nan 8.270 nan 0.000 0.452 522 M N 0.863 120.523 119.600 0.100 0.000 2.216 522 M HA 0.001 4.481 4.480 -0.001 0.000 0.264 522 M C 1.040 177.405 176.300 0.110 0.000 1.080 522 M CA 1.614 57.014 55.300 0.168 0.000 1.153 522 M CB 0.023 32.564 32.600 -0.099 0.000 1.356 522 M HN 0.090 nan 8.290 nan 0.000 0.432 523 N N 0.345 119.074 118.700 0.049 0.000 2.430 523 N HA -0.157 4.583 4.740 -0.001 0.000 0.186 523 N C 1.542 177.086 175.510 0.056 0.000 1.032 523 N CA 1.435 54.514 53.050 0.048 0.000 0.893 523 N CB -0.048 38.476 38.487 0.061 0.000 0.957 523 N HN 0.430 nan 8.380 nan 0.000 0.442 524 Q N -1.551 118.288 119.800 0.064 0.000 2.304 524 Q HA 0.245 4.585 4.340 -0.001 0.000 0.204 524 Q C 1.352 177.392 176.000 0.067 0.000 0.936 524 Q CA 0.433 56.269 55.803 0.055 0.000 0.878 524 Q CB 0.025 28.790 28.738 0.044 0.000 0.983 524 Q HN 0.321 nan 8.270 nan 0.000 0.516 525 S N 0.694 116.440 115.700 0.077 0.000 2.859 525 S HA 0.301 4.771 4.470 -0.001 0.000 0.245 525 S C 0.748 175.385 174.600 0.062 0.000 1.008 525 S CA 0.257 58.490 58.200 0.056 0.000 1.089 525 S CB -0.260 62.833 63.200 -0.179 0.000 0.798 525 S HN 0.333 nan 8.310 nan 0.000 0.477 526 L N -0.803 120.477 121.223 0.095 0.000 3.500 526 L HA 0.273 4.612 4.340 -0.001 0.000 0.320 526 L C 1.465 178.391 176.870 0.093 0.000 1.205 526 L CA 0.182 55.069 54.840 0.077 0.000 1.117 526 L CB 0.256 42.335 42.059 0.034 0.000 1.542 526 L HN 0.236 nan 8.230 nan 0.000 0.622 527 S N -0.124 115.627 115.700 0.085 0.000 2.557 527 S HA 0.146 4.616 4.470 -0.001 0.000 0.223 527 S C 1.443 176.079 174.600 0.060 0.000 0.969 527 S CA -0.079 58.157 58.200 0.060 0.000 0.927 527 S CB 0.303 63.529 63.200 0.043 0.000 0.806 527 S HN 0.192 nan 8.310 nan 0.000 0.489 528 L N 1.381 122.662 121.223 0.098 0.000 2.240 528 L HA 0.263 4.602 4.340 -0.001 0.000 0.211 528 L C 1.892 178.779 176.870 0.027 0.000 1.106 528 L CA 1.349 56.223 54.840 0.057 0.000 0.793 528 L CB -0.451 41.653 42.059 0.075 0.000 0.927 528 L HN 0.383 nan 8.230 nan 0.000 0.446 529 L N -2.546 118.724 121.223 0.079 0.000 2.131 529 L HA -0.290 4.050 4.340 -0.001 0.000 0.210 529 L C 2.534 179.417 176.870 0.022 0.000 1.092 529 L CA 0.992 55.860 54.840 0.047 0.000 0.759 529 L CB -0.984 41.125 42.059 0.083 0.000 0.903 529 L HN 0.215 nan 8.230 nan 0.000 0.435 530 Y N -0.827 119.490 120.300 0.027 0.000 2.425 530 Y HA -0.217 4.333 4.550 -0.001 0.000 0.285 530 Y C 1.844 177.746 175.900 0.004 0.000 1.170 530 Y CA 1.030 59.139 58.100 0.016 0.000 1.304 530 Y CB -1.599 36.872 38.460 0.018 0.000 0.972 530 Y HN 0.486 nan 8.280 nan 0.000 0.558 531 N N -1.356 117.342 118.700 -0.005 0.000 2.480 531 N HA 0.356 5.095 4.740 -0.001 0.000 0.281 531 N C -0.554 174.943 175.510 -0.022 0.000 1.381 531 N CA 0.634 53.676 53.050 -0.014 0.000 0.903 531 N CB 0.971 39.447 38.487 -0.018 0.000 1.274 531 N HN 0.362 nan 8.380 nan 0.000 0.505 532 V N -3.401 116.502 119.914 -0.018 0.000 5.223 532 V HA 0.293 4.413 4.120 -0.001 0.000 0.464 532 V C -3.131 172.957 176.094 -0.011 0.000 1.431 532 V CA -1.286 61.001 62.300 -0.022 0.000 2.440 532 V CB 0.093 31.891 31.823 -0.042 0.000 0.360 532 V HN -0.048 nan 8.190 nan 0.000 0.492 533 P HA -0.106 nan 4.420 nan 0.000 0.072 533 P C 1.175 178.478 177.300 0.005 0.000 0.796 533 P CA 1.828 64.930 63.100 0.003 0.000 0.956 533 P CB -0.422 31.279 31.700 0.002 0.000 1.695 534 A N -0.949 121.875 122.820 0.007 0.000 2.348 534 A HA 0.073 4.392 4.320 -0.001 0.000 0.224 534 A C 1.829 179.427 177.584 0.023 0.000 1.227 534 A CA 0.147 52.192 52.037 0.012 0.000 0.885 534 A CB -0.239 18.766 19.000 0.007 0.000 0.933 534 A HN 0.152 nan 8.150 nan 0.000 0.506 535 V N 0.287 120.215 119.914 0.023 0.000 2.229 535 V HA -0.238 3.882 4.120 -0.001 0.000 0.243 535 V C 2.997 179.106 176.094 0.025 0.000 1.042 535 V CA 1.863 64.181 62.300 0.030 0.000 1.000 535 V CB -1.641 30.199 31.823 0.028 0.000 0.637 535 V HN 0.551 nan 8.190 nan 0.000 0.446 536 A N 1.472 124.303 122.820 0.019 0.000 1.920 536 A HA -0.323 3.997 4.320 -0.001 0.000 0.229 536 A C 1.732 179.326 177.584 0.017 0.000 1.516 536 A CA 2.502 54.548 52.037 0.016 0.000 0.714 536 A CB -0.857 18.150 19.000 0.012 0.000 0.845 536 A HN 0.782 nan 8.150 nan 0.000 0.493 537 E N -0.595 119.616 120.200 0.019 0.000 2.422 537 E HA 0.210 4.559 4.350 -0.001 0.000 0.267 537 E C -0.007 176.608 176.600 0.025 0.000 1.466 537 E CA 0.299 56.711 56.400 0.020 0.000 1.767 537 E CB 0.089 29.801 29.700 0.019 0.000 1.471 537 E HN 0.719 nan 8.360 nan 0.000 0.446 538 E N -0.345 119.870 120.200 0.025 0.000 3.091 538 E HA 0.026 4.376 4.350 -0.001 0.000 0.264 538 E C 1.967 178.582 176.600 0.024 0.000 1.170 538 E CA 0.644 57.061 56.400 0.029 0.000 1.898 538 E CB -0.547 29.177 29.700 0.040 0.000 2.460 538 E HN 0.151 nan 8.360 nan 0.000 1.009 539 I N 2.249 122.834 120.570 0.024 0.000 2.237 539 I HA -0.379 3.790 4.170 -0.001 0.000 0.245 539 I C 2.604 178.730 176.117 0.015 0.000 1.013 539 I CA 2.599 63.911 61.300 0.020 0.000 1.298 539 I CB -1.804 36.207 38.000 0.018 0.000 0.995 539 I HN 0.219 nan 8.210 nan 0.000 0.422 540 Q N -1.134 118.674 119.800 0.014 0.000 2.096 540 Q HA -0.183 4.156 4.340 -0.001 0.000 0.197 540 Q C 2.010 178.016 176.000 0.010 0.000 0.964 540 Q CA 1.269 57.079 55.803 0.011 0.000 0.838 540 Q CB -0.837 27.907 28.738 0.010 0.000 0.906 540 Q HN 0.953 nan 8.270 nan 0.000 0.444 541 D N 1.243 121.650 120.400 0.012 0.000 2.144 541 D HA -0.214 4.426 4.640 -0.001 0.000 0.199 541 D C 2.034 178.339 176.300 0.008 0.000 0.984 541 D CA 1.897 55.904 54.000 0.011 0.000 0.834 541 D CB -0.154 40.656 40.800 0.016 0.000 0.955 541 D HN 0.436 nan 8.370 nan 0.000 0.465 542 E N -0.229 119.977 120.200 0.010 0.000 2.031 542 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 542 E C 2.457 179.056 176.600 -0.002 0.000 0.994 542 E CA 1.417 57.819 56.400 0.004 0.000 0.800 542 E CB -1.594 28.112 29.700 0.010 0.000 0.752 542 E HN 0.289 nan 8.360 nan 0.000 0.447 543 V N 2.681 122.596 119.914 0.002 0.000 2.317 543 V HA -0.330 3.790 4.120 -0.001 0.000 0.251 543 V C 2.769 178.862 176.094 -0.002 0.000 1.065 543 V CA 2.432 64.733 62.300 0.001 0.000 1.049 543 V CB -1.056 30.770 31.823 0.004 0.000 0.651 543 V HN 0.502 nan 8.190 nan 0.000 0.450 544 D N -0.291 120.109 120.400 -0.001 0.000 2.182 544 D HA -0.225 4.415 4.640 -0.001 0.000 0.201 544 D C 2.145 178.441 176.300 -0.007 0.000 0.986 544 D CA 1.561 55.560 54.000 -0.002 0.000 0.847 544 D CB 0.124 40.925 40.800 0.001 0.000 0.942 544 D HN 0.566 nan 8.370 nan 0.000 0.467 545 E N -0.340 119.853 120.200 -0.011 0.000 2.208 545 E HA 0.018 4.367 4.350 -0.001 0.000 0.193 545 E C 0.926 177.509 176.600 -0.027 0.000 0.988 545 E CA 0.281 56.669 56.400 -0.021 0.000 0.828 545 E CB 0.032 29.716 29.700 -0.028 0.000 0.763 545 E HN 0.306 nan 8.360 nan 0.000 0.478 546 L N 0.000 121.210 121.223 -0.022 0.000 2.949 546 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 546 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 546 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 546 L HN 0.000 nan 8.230 nan 0.000 0.502