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 2e3q_1_A DATA FIRST_RESID 364 DATA SEQUENCE THRFVQKVEE MVQNHMTYSL QDVGGDANWQ LVVEEGEMKV YRREVEENGI DATA SEQUENCE VLDPLKATHA VKGVTGHEVC NYFWNVDVRN DWETTIENFH VVETLADNAI DATA SEQUENCE IIYQTHKRVW PASQRDVLYL SVIRKIPALT ENDPETWIVC NFSVDHDSAP DATA SEQUENCE LNNRCVRAKI NVAMICQTLV SPPEGNQEIS RDNILCKITY VANVNPGGWA DATA SEQUENCE PASVLRAVAK REYPKFLKRF TSYVQEKTAG KPILF 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 364 T HA 0.000 nan 4.350 nan 0.000 0.228 364 T C 0.000 174.759 174.700 0.099 0.000 1.109 364 T CA 0.000 62.111 62.100 0.019 0.000 1.349 364 T CB 0.000 68.870 68.868 0.003 0.000 0.612 365 H N 2.842 121.959 119.070 0.078 0.000 3.003 365 H HA 0.422 5.134 4.556 0.260 0.000 0.327 365 H C 0.734 176.103 175.328 0.069 0.000 1.353 365 H CA -0.742 55.361 56.048 0.092 0.000 1.142 365 H CB 0.838 30.691 29.762 0.150 0.000 1.864 365 H HN 0.687 nan 8.280 nan 0.000 0.529 366 R N 0.135 120.730 120.500 0.159 0.000 2.293 366 R HA -0.012 4.484 4.340 0.260 0.000 0.219 366 R C -0.238 175.995 176.300 -0.111 0.000 1.091 366 R CA 1.334 57.402 56.100 -0.055 0.000 1.004 366 R CB -0.304 29.881 30.300 -0.192 0.000 0.865 366 R HN 0.245 nan 8.270 nan 0.000 0.469 367 F N 0.286 120.468 119.950 0.387 0.000 2.641 367 F HA 0.213 4.897 4.527 0.262 0.000 0.302 367 F C 1.736 177.680 175.800 0.240 0.000 1.098 367 F CA -0.466 57.755 58.000 0.369 0.000 1.318 367 F CB 0.665 39.932 39.000 0.446 0.000 1.035 367 F HN -0.227 nan 8.300 nan 0.000 0.551 368 V N -0.181 119.724 119.914 -0.014 0.000 2.343 368 V HA -0.297 3.979 4.120 0.260 0.000 0.247 368 V C 2.548 178.673 176.094 0.053 0.000 1.051 368 V CA 1.991 64.222 62.300 -0.115 0.000 1.036 368 V CB -0.338 31.309 31.823 -0.293 0.000 0.654 368 V HN 0.277 nan 8.190 nan 0.000 0.451 369 Q N 0.557 120.387 119.800 0.050 0.000 2.079 369 Q HA -0.180 4.317 4.340 0.260 0.000 0.200 369 Q C 2.198 178.253 176.000 0.091 0.000 0.974 369 Q CA 1.889 57.722 55.803 0.051 0.000 0.840 369 Q CB -0.409 28.342 28.738 0.023 0.000 0.898 369 Q HN 0.578 nan 8.270 nan 0.000 0.430 370 K N -0.845 119.663 120.400 0.179 0.000 2.032 370 K HA -0.119 4.357 4.320 0.260 0.000 0.209 370 K C 1.895 178.558 176.600 0.106 0.000 1.048 370 K CA 1.470 57.868 56.287 0.185 0.000 0.927 370 K CB -0.142 32.623 32.500 0.442 0.000 0.712 370 K HN 0.129 nan 8.250 nan 0.000 0.441 371 V N 1.830 121.933 119.914 0.316 0.000 2.282 371 V HA -0.268 4.008 4.120 0.260 0.000 0.249 371 V C 2.338 178.500 176.094 0.114 0.000 1.057 371 V CA 1.904 64.387 62.300 0.305 0.000 1.032 371 V CB -0.443 31.617 31.823 0.395 0.000 0.645 371 V HN 0.387 nan 8.190 nan 0.000 0.447 372 E N -0.240 120.007 120.200 0.079 0.000 2.051 372 E HA -0.231 4.275 4.350 0.260 0.000 0.192 372 E C 2.248 178.845 176.600 -0.005 0.000 0.991 372 E CA 1.407 57.826 56.400 0.032 0.000 0.799 372 E CB -0.330 29.381 29.700 0.018 0.000 0.748 372 E HN 0.765 nan 8.360 nan 0.000 0.449 373 E N 0.092 120.276 120.200 -0.026 0.000 2.070 373 E HA -0.211 4.296 4.350 0.260 0.000 0.197 373 E C 1.901 178.436 176.600 -0.108 0.000 1.004 373 E CA 1.293 57.657 56.400 -0.061 0.000 0.805 373 E CB 0.051 29.711 29.700 -0.067 0.000 0.744 373 E HN 0.096 nan 8.360 nan 0.000 0.451 374 M N 0.362 119.846 119.600 -0.193 0.000 2.156 374 M HA -0.094 4.542 4.480 0.260 0.000 0.264 374 M C 2.464 178.763 176.300 -0.002 0.000 1.067 374 M CA 0.719 55.880 55.300 -0.231 0.000 1.131 374 M CB -0.769 31.481 32.600 -0.583 0.000 1.368 374 M HN 0.086 nan 8.290 nan 0.000 0.416 375 V N 0.604 120.547 119.914 0.048 0.000 2.261 375 V HA -0.263 4.013 4.120 0.260 0.000 0.246 375 V C 2.646 178.773 176.094 0.054 0.000 1.047 375 V CA 1.547 63.908 62.300 0.101 0.000 1.015 375 V CB -0.738 31.130 31.823 0.074 0.000 0.642 375 V HN 0.438 nan 8.190 nan 0.000 0.446 376 Q N -0.033 119.767 119.800 0.000 0.000 2.084 376 Q HA -0.197 4.299 4.340 0.260 0.000 0.202 376 Q C 2.258 178.228 176.000 -0.051 0.000 0.978 376 Q CA 1.600 57.385 55.803 -0.030 0.000 0.844 376 Q CB -0.977 27.737 28.738 -0.039 0.000 0.898 376 Q HN 0.726 nan 8.270 nan 0.000 0.426 377 N N 0.208 118.879 118.700 -0.048 0.000 2.061 377 N HA -0.214 4.682 4.740 0.260 0.000 0.193 377 N C 1.629 177.115 175.510 -0.041 0.000 1.030 377 N CA 1.243 54.281 53.050 -0.020 0.000 0.856 377 N CB -0.015 38.409 38.487 -0.105 0.000 1.023 377 N HN 0.357 nan 8.380 nan 0.000 0.424 378 H N 0.141 119.232 119.070 0.034 0.000 2.326 378 H HA -0.012 4.701 4.556 0.262 0.000 0.301 378 H C 2.149 177.470 175.328 -0.013 0.000 1.081 378 H CA 1.095 57.159 56.048 0.026 0.000 1.334 378 H CB -0.104 29.674 29.762 0.025 0.000 1.385 378 H HN 0.284 nan 8.280 nan 0.000 0.504 379 M N 0.149 119.793 119.600 0.075 0.000 2.213 379 M HA -0.106 4.530 4.480 0.260 0.000 0.263 379 M C 2.115 178.360 176.300 -0.092 0.000 1.062 379 M CA 1.127 56.422 55.300 -0.008 0.000 1.105 379 M CB -1.109 31.476 32.600 -0.027 0.000 1.385 379 M HN 0.157 nan 8.290 nan 0.000 0.417 380 T N -0.863 113.581 114.554 -0.184 0.000 2.852 380 T HA -0.060 4.447 4.350 0.260 0.000 0.256 380 T C 1.523 175.935 174.700 -0.479 0.000 1.038 380 T CA 1.198 63.049 62.100 -0.415 0.000 1.141 380 T CB -0.131 68.334 68.868 -0.672 0.000 0.869 380 T HN 0.272 nan 8.240 nan 0.000 0.439 381 Y N 0.512 120.784 120.300 -0.046 0.000 2.522 381 Y HA 0.341 5.047 4.550 0.259 0.000 0.277 381 Y C 2.774 178.645 175.900 -0.049 0.000 1.104 381 Y CA -0.165 57.903 58.100 -0.053 0.000 1.260 381 Y CB -0.203 38.220 38.460 -0.063 0.000 1.151 381 Y HN 0.052 nan 8.280 nan 0.000 0.539 382 S N 0.186 115.964 115.700 0.131 0.000 2.453 382 S HA -0.012 4.615 4.470 0.260 0.000 0.231 382 S C 1.613 176.214 174.600 0.001 0.000 1.005 382 S CA 0.855 59.113 58.200 0.096 0.000 0.949 382 S CB -0.278 63.054 63.200 0.221 0.000 0.774 382 S HN 0.329 nan 8.310 nan 0.000 0.510 383 L N 1.021 122.237 121.223 -0.012 0.000 2.592 383 L HA 0.176 4.672 4.340 0.260 0.000 0.227 383 L C 0.416 177.241 176.870 -0.076 0.000 1.127 383 L CA 0.103 54.916 54.840 -0.044 0.000 0.884 383 L CB -0.204 41.835 42.059 -0.033 0.000 1.065 383 L HN 0.235 nan 8.230 nan 0.000 0.457 384 Q N 0.834 120.587 119.800 -0.079 0.000 2.332 384 Q HA 0.034 4.531 4.340 0.260 0.000 0.263 384 Q C -0.320 175.573 176.000 -0.178 0.000 0.979 384 Q CA -0.281 55.462 55.803 -0.098 0.000 0.885 384 Q CB 1.001 29.708 28.738 -0.051 0.000 1.218 384 Q HN -0.032 nan 8.270 nan 0.000 0.405 385 D N 1.438 121.735 120.400 -0.171 0.000 2.417 385 D HA 0.005 4.802 4.640 0.260 0.000 0.250 385 D C 0.487 176.600 176.300 -0.312 0.000 1.166 385 D CA -0.103 53.759 54.000 -0.230 0.000 0.881 385 D CB 1.217 41.925 40.800 -0.153 0.000 1.164 385 D HN 0.377 nan 8.370 nan 0.000 0.467 386 V N 1.851 121.462 119.914 -0.505 0.000 3.621 386 V HA 0.342 4.618 4.120 0.260 0.000 0.285 386 V C 1.753 177.603 176.094 -0.406 0.000 1.346 386 V CA 0.721 62.638 62.300 -0.638 0.000 1.104 386 V CB 0.181 31.173 31.823 -1.384 0.000 0.913 386 V HN 0.500 nan 8.190 nan 0.000 0.432 387 G N 1.299 109.897 108.800 -0.336 0.000 2.470 387 G HA2 -0.009 4.107 3.960 0.260 0.000 0.220 387 G HA3 -0.009 4.107 3.960 0.260 0.000 0.220 387 G C 1.262 176.138 174.900 -0.039 0.000 1.121 387 G CA 0.799 45.798 45.100 -0.168 0.000 0.766 387 G HN 0.789 nan 8.290 nan 0.000 0.553 388 G N -0.914 107.858 108.800 -0.047 0.000 3.126 388 G HA2 0.161 4.277 3.960 0.260 0.000 0.224 388 G HA3 0.161 4.277 3.960 0.260 0.000 0.224 388 G C -0.141 174.780 174.900 0.035 0.000 1.142 388 G CA -0.048 45.053 45.100 0.002 0.000 0.759 388 G HN 0.290 nan 8.290 nan 0.000 0.550 389 D N 1.020 121.457 120.400 0.061 0.000 2.280 389 D HA 0.459 5.255 4.640 0.260 0.000 0.243 389 D C 1.523 177.924 176.300 0.168 0.000 1.129 389 D CA -0.094 53.986 54.000 0.134 0.000 0.848 389 D CB 1.713 42.648 40.800 0.225 0.000 1.107 389 D HN -0.011 nan 8.370 nan 0.000 0.471 390 A N 4.824 127.711 122.820 0.112 0.000 1.986 390 A HA -0.235 4.241 4.320 0.260 0.000 0.220 390 A C 1.705 179.341 177.584 0.086 0.000 1.171 390 A CA 1.169 53.258 52.037 0.088 0.000 0.640 390 A CB -0.252 18.780 19.000 0.054 0.000 0.811 390 A HN 0.637 nan 8.150 nan 0.000 0.451 391 N N -1.659 117.095 118.700 0.089 0.000 2.459 391 N HA -0.057 4.840 4.740 0.260 0.000 0.181 391 N C -0.388 175.059 175.510 -0.106 0.000 1.046 391 N CA 0.468 53.508 53.050 -0.016 0.000 0.904 391 N CB -0.165 38.279 38.487 -0.072 0.000 0.964 391 N HN 0.650 nan 8.380 nan 0.000 0.444 392 W N 1.833 123.149 121.300 0.027 0.000 2.390 392 W HA 0.385 5.200 4.660 0.258 0.000 0.312 392 W C 0.133 176.722 176.519 0.117 0.000 1.123 392 W CA -0.524 56.858 57.345 0.061 0.000 1.202 392 W CB 0.890 30.365 29.460 0.024 0.000 1.251 392 W HN -0.224 nan 8.180 nan 0.000 0.511 393 Q N 2.620 122.615 119.800 0.324 0.000 2.342 393 Q HA 0.409 4.905 4.340 0.260 0.000 0.267 393 Q C -1.033 175.112 176.000 0.242 0.000 1.038 393 Q CA -1.530 54.414 55.803 0.235 0.000 0.832 393 Q CB 2.593 31.389 28.738 0.095 0.000 1.323 393 Q HN 0.333 nan 8.270 nan 0.000 0.448 394 L N 3.077 124.366 121.223 0.111 0.000 2.369 394 L HA 0.069 4.565 4.340 0.260 0.000 0.279 394 L C 0.099 176.903 176.870 -0.109 0.000 1.108 394 L CA 0.642 55.365 54.840 -0.195 0.000 0.852 394 L CB 0.914 42.837 42.059 -0.227 0.000 1.169 394 L HN 0.673 nan 8.230 nan 0.000 0.452 395 V N 5.857 125.701 119.914 -0.117 0.000 2.949 395 V HA 0.280 4.556 4.120 0.260 0.000 0.245 395 V C 0.260 176.316 176.094 -0.063 0.000 1.086 395 V CA 0.709 62.979 62.300 -0.050 0.000 1.097 395 V CB 0.780 32.601 31.823 -0.003 0.000 0.762 395 V HN 0.552 nan 8.190 nan 0.000 0.470 396 V N 0.705 120.556 119.914 -0.105 0.000 2.851 396 V HA 0.514 4.790 4.120 0.260 0.000 0.307 396 V C -0.955 175.058 176.094 -0.135 0.000 1.129 396 V CA -0.746 61.502 62.300 -0.086 0.000 0.932 396 V CB 1.987 33.783 31.823 -0.045 0.000 1.024 396 V HN 0.420 nan 8.190 nan 0.000 0.426 397 E N 2.825 122.959 120.200 -0.110 0.000 2.314 397 E HA 0.665 5.172 4.350 0.260 0.000 0.272 397 E C -1.521 175.026 176.600 -0.088 0.000 0.884 397 E CA -0.525 55.805 56.400 -0.117 0.000 0.753 397 E CB 2.475 32.109 29.700 -0.110 0.000 1.213 397 E HN 0.773 nan 8.360 nan 0.000 0.432 398 E N 3.046 123.184 120.200 -0.103 0.000 2.415 398 E HA 0.370 4.876 4.350 0.260 0.000 0.302 398 E C -0.049 176.498 176.600 -0.089 0.000 0.907 398 E CA 0.344 56.695 56.400 -0.082 0.000 0.798 398 E CB 1.022 30.677 29.700 -0.077 0.000 1.315 398 E HN 0.855 nan 8.360 nan 0.000 0.396 399 G N 4.238 113.011 108.800 -0.045 0.000 2.561 399 G HA2 -0.335 3.782 3.960 0.260 0.000 0.289 399 G HA3 -0.335 3.782 3.960 0.260 0.000 0.289 399 G C 0.548 175.439 174.900 -0.014 0.000 1.169 399 G CA 0.464 45.555 45.100 -0.014 0.000 0.980 399 G HN 0.590 nan 8.290 nan 0.000 0.550 400 E N 0.622 120.841 120.200 0.032 0.000 2.489 400 E HA 0.146 4.653 4.350 0.260 0.000 0.193 400 E C 1.409 177.986 176.600 -0.038 0.000 1.057 400 E CA 0.084 56.526 56.400 0.070 0.000 0.866 400 E CB 0.152 29.968 29.700 0.192 0.000 0.916 400 E HN 0.520 nan 8.360 nan 0.000 0.500 401 M N 1.558 120.960 119.600 -0.331 0.000 2.120 401 M HA 0.136 4.772 4.480 0.260 0.000 0.354 401 M C -0.824 175.344 176.300 -0.220 0.000 1.287 401 M CA 0.198 55.199 55.300 -0.499 0.000 1.103 401 M CB 0.347 32.471 32.600 -0.794 0.000 1.623 401 M HN -0.337 nan 8.290 nan 0.000 0.471 402 K N 4.365 124.687 120.400 -0.130 0.000 2.426 402 K HA 0.592 5.068 4.320 0.260 0.000 0.254 402 K C -1.631 174.899 176.600 -0.118 0.000 0.936 402 K CA -0.806 55.389 56.287 -0.152 0.000 0.801 402 K CB 2.637 35.084 32.500 -0.087 0.000 1.139 402 K HN 0.482 nan 8.250 nan 0.000 0.424 403 V N 4.002 123.794 119.914 -0.203 0.000 2.409 403 V HA 0.415 4.691 4.120 0.260 0.000 0.291 403 V C -1.095 174.910 176.094 -0.148 0.000 1.020 403 V CA -0.849 61.420 62.300 -0.052 0.000 0.848 403 V CB 0.587 32.413 31.823 0.006 0.000 0.990 403 V HN 0.617 nan 8.190 nan 0.000 0.430 404 Y N 3.456 123.841 120.300 0.142 0.000 2.549 404 Y HA 0.822 5.528 4.550 0.261 0.000 0.339 404 Y C 0.259 176.356 175.900 0.328 0.000 1.053 404 Y CA -0.866 57.383 58.100 0.248 0.000 1.105 404 Y CB 2.040 40.694 38.460 0.323 0.000 1.258 404 Y HN 0.589 nan 8.280 nan 0.000 0.478 405 R N 1.560 122.306 120.500 0.410 0.000 2.668 405 R HA 0.550 5.046 4.340 0.260 0.000 0.272 405 R C -1.823 174.278 176.300 -0.331 0.000 1.019 405 R CA -0.967 55.164 56.100 0.052 0.000 0.894 405 R CB 1.863 32.163 30.300 -0.001 0.000 1.228 405 R HN 0.860 nan 8.270 nan 0.000 0.460 406 R N 2.761 122.741 120.500 -0.868 0.000 2.343 406 R HA 0.233 4.729 4.340 0.260 0.000 0.320 406 R C -1.014 175.000 176.300 -0.478 0.000 0.956 406 R CA -0.471 55.077 56.100 -0.920 0.000 0.836 406 R CB 1.408 30.760 30.300 -1.580 0.000 1.151 406 R HN 0.656 nan 8.270 nan 0.000 0.450 407 E N 3.225 123.244 120.200 -0.302 0.000 2.217 407 E HA 0.166 4.673 4.350 0.260 0.000 0.279 407 E C -0.961 175.534 176.600 -0.175 0.000 1.068 407 E CA -0.203 56.081 56.400 -0.192 0.000 0.882 407 E CB 1.640 31.264 29.700 -0.127 0.000 1.039 407 E HN 0.236 nan 8.360 nan 0.000 0.418 408 V N 4.005 123.828 119.914 -0.152 0.000 2.569 408 V HA 0.243 4.519 4.120 0.260 0.000 0.301 408 V C -0.426 175.613 176.094 -0.091 0.000 1.044 408 V CA -0.654 61.574 62.300 -0.121 0.000 0.874 408 V CB 1.820 33.565 31.823 -0.130 0.000 1.002 408 V HN 0.650 nan 8.190 nan 0.000 0.424 409 E N 3.730 123.888 120.200 -0.070 0.000 2.246 409 E HA 0.535 5.041 4.350 0.260 0.000 0.266 409 E C -1.174 175.406 176.600 -0.034 0.000 0.880 409 E CA -0.539 55.828 56.400 -0.055 0.000 0.762 409 E CB 1.865 31.533 29.700 -0.054 0.000 1.180 409 E HN 0.756 nan 8.360 nan 0.000 0.416 410 E N 3.810 123.995 120.200 -0.024 0.000 2.267 410 E HA 0.249 4.755 4.350 0.260 0.000 0.248 410 E C -1.021 175.588 176.600 0.014 0.000 0.899 410 E CA -0.515 55.880 56.400 -0.008 0.000 0.764 410 E CB 0.758 30.451 29.700 -0.012 0.000 1.227 410 E HN 0.680 nan 8.360 nan 0.000 0.421 411 N N 2.108 120.825 118.700 0.028 0.000 2.738 411 N HA -0.257 4.639 4.740 0.260 0.000 0.249 411 N C 0.720 176.293 175.510 0.106 0.000 1.047 411 N CA 0.396 53.480 53.050 0.056 0.000 0.707 411 N CB -0.683 37.830 38.487 0.044 0.000 0.937 411 N HN 0.938 nan 8.380 nan 0.000 0.545 412 G N -1.071 107.793 108.800 0.108 0.000 2.184 412 G HA2 -0.315 3.801 3.960 0.260 0.000 0.264 412 G HA3 -0.315 3.801 3.960 0.260 0.000 0.264 412 G C 0.132 175.024 174.900 -0.013 0.000 0.975 412 G CA 0.404 45.589 45.100 0.141 0.000 0.642 412 G HN 0.426 nan 8.290 nan 0.000 0.536 413 I N 2.008 122.577 120.570 -0.001 0.000 2.291 413 I HA 0.311 4.637 4.170 0.260 0.000 0.292 413 I C 0.774 176.848 176.117 -0.071 0.000 1.064 413 I CA -1.005 60.271 61.300 -0.040 0.000 1.269 413 I CB 0.794 38.791 38.000 -0.005 0.000 1.418 413 I HN -0.100 nan 8.210 nan 0.000 0.485 414 V N 8.130 127.974 119.914 -0.116 0.000 2.389 414 V HA 0.159 4.435 4.120 0.260 0.000 0.264 414 V C 1.221 177.263 176.094 -0.086 0.000 1.049 414 V CA -0.082 62.151 62.300 -0.111 0.000 0.932 414 V CB 1.206 32.940 31.823 -0.148 0.000 1.011 414 V HN 0.587 nan 8.190 nan 0.000 0.475 415 L N 1.977 123.155 121.223 -0.076 0.000 2.638 415 L HA 0.255 4.752 4.340 0.260 0.000 0.232 415 L C 0.394 177.218 176.870 -0.076 0.000 1.099 415 L CA -0.213 54.589 54.840 -0.063 0.000 0.883 415 L CB 0.003 42.029 42.059 -0.056 0.000 1.136 415 L HN 0.550 nan 8.230 nan 0.000 0.492 416 D N 2.340 122.679 120.400 -0.101 0.000 8.133 416 D HA -0.120 4.676 4.640 0.260 0.000 0.154 416 D C -2.133 174.087 176.300 -0.134 0.000 1.258 416 D CA 0.356 54.273 54.000 -0.138 0.000 0.886 416 D CB -0.426 40.310 40.800 -0.108 0.000 1.696 416 D HN 0.097 nan 8.370 nan 0.000 0.965 417 P HA 0.062 nan 4.420 nan 0.000 0.264 417 P C -0.064 177.214 177.300 -0.037 0.000 1.183 417 P CA -0.190 62.869 63.100 -0.069 0.000 0.763 417 P CB 0.573 32.255 31.700 -0.031 0.000 0.807 418 L N 3.188 124.464 121.223 0.088 0.000 2.362 418 L HA 0.610 5.106 4.340 0.260 0.000 0.275 418 L C -0.450 176.563 176.870 0.238 0.000 0.998 418 L CA -0.534 54.374 54.840 0.113 0.000 0.820 418 L CB 1.521 43.437 42.059 -0.238 0.000 1.270 418 L HN 0.192 nan 8.230 nan 0.000 0.415 419 K N 4.404 125.025 120.400 0.369 0.000 2.482 419 K HA 0.875 5.351 4.320 0.260 0.000 0.251 419 K C -1.834 174.932 176.600 0.276 0.000 0.936 419 K CA -0.490 55.919 56.287 0.202 0.000 0.791 419 K CB 1.988 34.445 32.500 -0.072 0.000 1.213 419 K HN 0.692 nan 8.250 nan 0.000 0.428 420 A N 1.947 124.925 122.820 0.264 0.000 2.401 420 A HA 0.698 5.174 4.320 0.260 0.000 0.310 420 A C -0.732 176.976 177.584 0.207 0.000 1.075 420 A CA -0.689 51.502 52.037 0.256 0.000 0.746 420 A CB 1.545 20.679 19.000 0.223 0.000 1.277 420 A HN 0.786 nan 8.150 nan 0.000 0.425 421 T N -0.946 113.719 114.554 0.185 0.000 2.924 421 T HA 0.807 5.313 4.350 0.260 0.000 0.291 421 T C -0.695 174.096 174.700 0.153 0.000 1.045 421 T CA -0.503 61.688 62.100 0.152 0.000 1.015 421 T CB 1.607 70.555 68.868 0.133 0.000 1.103 421 T HN 0.929 nan 8.240 nan 0.000 0.496 422 H N -0.383 118.708 119.070 0.036 0.000 3.014 422 H HA 0.687 5.212 4.556 -0.051 0.000 0.337 422 H C -1.825 173.503 175.328 -0.000 0.000 1.320 422 H CA -0.439 55.612 56.048 0.004 0.000 1.128 422 H CB 1.805 31.551 29.762 -0.027 0.000 1.862 422 H HN 1.109 nan 8.280 nan 0.000 0.536 423 A N 2.598 125.535 122.820 0.194 0.000 2.446 423 A HA 0.573 5.050 4.320 0.260 0.000 0.282 423 A C -1.473 175.994 177.584 -0.195 0.000 1.102 423 A CA -0.463 51.568 52.037 -0.010 0.000 0.737 423 A CB 0.650 19.681 19.000 0.052 0.000 1.212 423 A HN 0.274 nan 8.150 nan 0.000 0.434 424 V N 3.080 122.833 119.914 -0.267 0.000 2.357 424 V HA 0.336 4.612 4.120 0.260 0.000 0.284 424 V C 0.377 176.365 176.094 -0.178 0.000 1.018 424 V CA -0.701 61.409 62.300 -0.317 0.000 0.841 424 V CB 1.402 32.984 31.823 -0.402 0.000 0.991 424 V HN 0.914 nan 8.190 nan 0.000 0.437 425 K N 3.065 123.381 120.400 -0.140 0.000 2.326 425 K HA 0.479 4.955 4.320 0.260 0.000 0.275 425 K C 1.164 177.695 176.600 -0.114 0.000 1.018 425 K CA 0.948 57.177 56.287 -0.097 0.000 0.962 425 K CB 0.653 33.111 32.500 -0.071 0.000 0.953 425 K HN 1.058 nan 8.250 nan 0.000 0.475 426 G N 1.281 110.024 108.800 -0.095 0.000 2.159 426 G HA2 -0.231 3.885 3.960 0.260 0.000 0.256 426 G HA3 -0.231 3.885 3.960 0.260 0.000 0.256 426 G C -0.324 174.487 174.900 -0.147 0.000 0.977 426 G CA 0.260 45.294 45.100 -0.110 0.000 0.652 426 G HN 0.916 nan 8.290 nan 0.000 0.531 427 V N -2.323 117.501 119.914 -0.150 0.000 3.078 427 V HA 0.982 5.258 4.120 0.260 0.000 0.311 427 V C 0.114 176.124 176.094 -0.141 0.000 1.138 427 V CA 0.259 62.454 62.300 -0.174 0.000 1.007 427 V CB 1.872 33.573 31.823 -0.203 0.000 1.045 427 V HN 1.317 nan 8.190 nan 0.000 0.432 428 T N -0.253 114.206 114.554 -0.158 0.000 2.952 428 T HA 0.638 5.144 4.350 0.260 0.000 0.286 428 T C 1.205 175.882 174.700 -0.039 0.000 1.024 428 T CA 0.054 62.098 62.100 -0.093 0.000 1.029 428 T CB 1.326 70.096 68.868 -0.163 0.000 1.094 428 T HN 1.477 nan 8.240 nan 0.000 0.515 429 G N -0.994 107.833 108.800 0.044 0.000 2.422 429 G HA2 -0.174 3.942 3.960 0.260 0.000 0.218 429 G HA3 -0.174 3.942 3.960 0.260 0.000 0.218 429 G C 1.261 176.132 174.900 -0.048 0.000 1.140 429 G CA 0.902 46.053 45.100 0.085 0.000 0.775 429 G HN 1.030 nan 8.290 nan 0.000 0.545 430 H N 0.263 119.053 119.070 -0.466 0.000 2.293 430 H HA -0.039 4.672 4.556 0.258 0.000 0.300 430 H C 2.574 177.583 175.328 -0.532 0.000 1.082 430 H CA 1.500 56.910 56.048 -1.062 0.000 1.308 430 H CB 0.189 29.372 29.762 -0.965 0.000 1.375 430 H HN 0.436 nan 8.280 nan 0.000 0.495 431 E N -0.130 119.966 120.200 -0.173 0.000 2.038 431 E HA -0.176 4.330 4.350 0.260 0.000 0.195 431 E C 2.432 179.120 176.600 0.147 0.000 1.000 431 E CA 1.446 57.812 56.400 -0.056 0.000 0.803 431 E CB -0.000 29.657 29.700 -0.072 0.000 0.750 431 E HN 0.255 nan 8.360 nan 0.000 0.448 432 V N 0.951 120.920 119.914 0.093 0.000 2.252 432 V HA -0.365 3.911 4.120 0.260 0.000 0.249 432 V C 2.458 178.784 176.094 0.387 0.000 1.056 432 V CA 1.836 64.254 62.300 0.197 0.000 1.022 432 V CB -0.514 31.372 31.823 0.105 0.000 0.641 432 V HN 0.500 nan 8.190 nan 0.000 0.445 433 C N -0.262 119.196 119.300 0.264 0.000 2.440 433 C HA -0.121 4.495 4.460 0.260 0.000 0.278 433 C C 2.569 177.792 174.990 0.387 0.000 1.295 433 C CA 1.177 60.407 59.018 0.354 0.000 1.738 433 C CB -1.717 26.206 27.740 0.305 0.000 1.987 433 C HN 0.659 nan 8.230 nan 0.000 0.492 434 N N -0.423 118.405 118.700 0.213 0.000 2.061 434 N HA -0.197 4.699 4.740 0.260 0.000 0.193 434 N C 1.425 177.079 175.510 0.239 0.000 1.030 434 N CA 1.648 54.794 53.050 0.161 0.000 0.856 434 N CB -0.274 38.142 38.487 -0.119 0.000 1.023 434 N HN 0.569 nan 8.380 nan 0.000 0.424 435 Y N -0.562 119.965 120.300 0.378 0.000 2.373 435 Y HA -0.088 4.622 4.550 0.267 0.000 0.293 435 Y C 1.891 178.193 175.900 0.669 0.000 1.129 435 Y CA 0.638 59.040 58.100 0.503 0.000 1.226 435 Y CB -0.199 38.507 38.460 0.410 0.000 1.000 435 Y HN 0.103 nan 8.280 nan 0.000 0.549 436 F N -1.469 118.807 119.950 0.542 0.000 2.206 436 F HA -0.152 4.535 4.527 0.268 0.000 0.298 436 F C 1.929 177.960 175.800 0.385 0.000 1.090 436 F CA 1.038 59.146 58.000 0.179 0.000 1.323 436 F CB -0.463 38.523 39.000 -0.025 0.000 1.028 436 F HN 0.160 nan 8.300 nan 0.000 0.492 437 W N 1.085 122.509 121.300 0.207 0.000 2.539 437 W HA 0.103 4.917 4.660 0.256 0.000 0.281 437 W C 0.703 177.263 176.519 0.069 0.000 1.220 437 W CA 0.431 57.821 57.345 0.076 0.000 1.332 437 W CB -0.495 29.056 29.460 0.152 0.000 1.095 437 W HN -0.170 nan 8.180 nan 0.000 0.571 438 N N 1.137 119.948 118.700 0.185 0.000 2.427 438 N HA -0.064 4.833 4.740 0.260 0.000 0.269 438 N C 1.197 176.647 175.510 -0.099 0.000 1.235 438 N CA 0.837 53.874 53.050 -0.021 0.000 0.934 438 N CB 1.207 39.783 38.487 0.149 0.000 1.121 438 N HN 0.136 nan 8.380 nan 0.000 0.480 439 V N 0.568 120.316 119.914 -0.277 0.000 2.759 439 V HA -0.107 4.169 4.120 0.260 0.000 0.256 439 V C 1.135 177.266 176.094 0.061 0.000 1.080 439 V CA 1.468 63.691 62.300 -0.129 0.000 1.101 439 V CB -0.332 31.458 31.823 -0.055 0.000 0.698 439 V HN 0.446 nan 8.190 nan 0.000 0.477 440 D N 1.336 121.762 120.400 0.044 0.000 2.269 440 D HA -0.045 4.751 4.640 0.260 0.000 0.208 440 D C 1.936 178.313 176.300 0.128 0.000 0.963 440 D CA 1.773 55.822 54.000 0.081 0.000 0.864 440 D CB 0.271 41.109 40.800 0.062 0.000 0.936 440 D HN 0.684 nan 8.370 nan 0.000 0.505 441 V N -1.565 118.459 119.914 0.183 0.000 3.578 441 V HA 0.265 4.542 4.120 0.260 0.000 0.290 441 V C 2.012 178.179 176.094 0.122 0.000 1.376 441 V CA -0.234 62.239 62.300 0.289 0.000 1.083 441 V CB 0.275 32.455 31.823 0.594 0.000 0.911 441 V HN -0.170 nan 8.190 nan 0.000 0.433 442 R N 2.691 123.149 120.500 -0.069 0.000 2.096 442 R HA -0.161 4.335 4.340 0.260 0.000 0.240 442 R C 1.736 177.594 176.300 -0.735 0.000 1.139 442 R CA 2.823 58.589 56.100 -0.555 0.000 0.952 442 R CB -1.042 28.868 30.300 -0.650 0.000 0.854 442 R HN 0.689 nan 8.270 nan 0.000 0.436 443 N N -0.154 118.368 118.700 -0.297 0.000 2.550 443 N HA -0.074 4.822 4.740 0.260 0.000 0.186 443 N C 0.484 175.861 175.510 -0.222 0.000 1.110 443 N CA 0.663 53.574 53.050 -0.233 0.000 0.912 443 N CB 0.072 38.522 38.487 -0.062 0.000 0.968 443 N HN 0.286 nan 8.380 nan 0.000 0.448 444 D N -0.149 120.119 120.400 -0.221 0.000 2.219 444 D HA -0.111 4.686 4.640 0.260 0.000 0.205 444 D C 1.452 177.603 176.300 -0.248 0.000 0.970 444 D CA 0.823 54.728 54.000 -0.158 0.000 0.851 444 D CB 0.020 40.777 40.800 -0.072 0.000 0.943 444 D HN 0.605 nan 8.370 nan 0.000 0.488 445 W N 0.132 121.238 121.300 -0.322 0.000 2.974 445 W HA 0.274 5.098 4.660 0.273 0.000 0.250 445 W C 0.197 176.703 176.519 -0.022 0.000 1.074 445 W CA -0.439 56.777 57.345 -0.216 0.000 1.410 445 W CB -0.196 29.119 29.460 -0.242 0.000 0.846 445 W HN -0.232 nan 8.180 nan 0.000 0.680 446 E N 2.957 122.766 120.200 -0.651 0.000 2.316 446 E HA 0.152 4.658 4.350 0.260 0.000 0.275 446 E C 0.859 177.333 176.600 -0.210 0.000 1.029 446 E CA 1.115 57.205 56.400 -0.515 0.000 0.871 446 E CB 1.438 30.538 29.700 -0.999 0.000 1.022 446 E HN 0.130 nan 8.360 nan 0.000 0.418 447 T N -0.868 113.647 114.554 -0.065 0.000 3.004 447 T HA 0.020 4.526 4.350 0.260 0.000 0.266 447 T C 1.168 175.847 174.700 -0.036 0.000 0.986 447 T CA 0.341 62.421 62.100 -0.034 0.000 0.902 447 T CB -0.142 68.742 68.868 0.026 0.000 1.118 447 T HN 0.437 nan 8.240 nan 0.000 0.522 448 T N 1.070 115.597 114.554 -0.046 0.000 3.086 448 T HA 0.407 4.913 4.350 0.260 0.000 0.250 448 T C 0.638 175.336 174.700 -0.003 0.000 1.074 448 T CA -0.648 61.456 62.100 0.005 0.000 0.988 448 T CB -0.826 68.067 68.868 0.042 0.000 0.988 448 T HN 0.711 nan 8.240 nan 0.000 0.530 449 I N -1.618 118.869 120.570 -0.138 0.000 2.437 449 I HA 0.677 5.003 4.170 0.260 0.000 0.298 449 I C 1.112 177.150 176.117 -0.131 0.000 0.984 449 I CA -0.987 60.163 61.300 -0.250 0.000 1.214 449 I CB 2.048 39.846 38.000 -0.335 0.000 1.365 449 I HN -0.170 nan 8.210 nan 0.000 0.469 450 E N 3.957 124.088 120.200 -0.116 0.000 2.042 450 E HA 0.104 4.610 4.350 0.260 0.000 0.189 450 E C -0.298 176.281 176.600 -0.035 0.000 0.974 450 E CA 0.936 57.304 56.400 -0.053 0.000 0.806 450 E CB 0.345 30.028 29.700 -0.028 0.000 0.769 450 E HN 0.886 nan 8.360 nan 0.000 0.451 451 N N -2.068 116.613 118.700 -0.031 0.000 2.823 451 N HA 0.396 5.293 4.740 0.260 0.000 0.251 451 N C -1.731 173.831 175.510 0.088 0.000 1.392 451 N CA -0.652 52.409 53.050 0.018 0.000 0.864 451 N CB 1.934 40.431 38.487 0.017 0.000 1.481 451 N HN 0.073 nan 8.380 nan 0.000 0.508 452 F N -1.363 118.531 119.950 -0.093 0.000 2.693 452 F HA 0.634 5.319 4.527 0.263 0.000 0.309 452 F C -1.639 174.148 175.800 -0.022 0.000 1.129 452 F CA -0.743 57.177 58.000 -0.133 0.000 0.948 452 F CB 1.488 40.348 39.000 -0.234 0.000 1.315 452 F HN 0.494 nan 8.300 nan 0.000 0.447 453 H N 0.052 119.062 119.070 -0.099 0.000 3.046 453 H HA 0.617 5.330 4.556 0.261 0.000 0.361 453 H C -1.935 173.357 175.328 -0.061 0.000 1.235 453 H CA -1.103 54.801 56.048 -0.239 0.000 1.146 453 H CB 1.279 30.919 29.762 -0.203 0.000 1.859 453 H HN 0.717 nan 8.280 nan 0.000 0.548 454 V N 2.786 122.694 119.914 -0.010 0.000 2.470 454 V HA -0.027 4.250 4.120 0.260 0.000 0.276 454 V C 1.361 177.448 176.094 -0.013 0.000 1.040 454 V CA -0.189 62.067 62.300 -0.073 0.000 1.008 454 V CB 0.901 32.679 31.823 -0.075 0.000 0.990 454 V HN 0.671 nan 8.190 nan 0.000 0.477 455 V N 3.631 123.464 119.914 -0.135 0.000 2.535 455 V HA 0.085 4.361 4.120 0.260 0.000 0.246 455 V C 0.787 176.787 176.094 -0.156 0.000 1.045 455 V CA 1.290 63.496 62.300 -0.157 0.000 1.058 455 V CB -0.090 31.510 31.823 -0.371 0.000 0.689 455 V HN 0.993 nan 8.190 nan 0.000 0.461 456 E N -1.101 119.015 120.200 -0.139 0.000 2.381 456 E HA 0.256 4.763 4.350 0.260 0.000 0.286 456 E C -1.353 175.222 176.600 -0.041 0.000 0.960 456 E CA -0.399 55.972 56.400 -0.048 0.000 0.793 456 E CB 1.868 31.590 29.700 0.037 0.000 1.225 456 E HN 0.142 nan 8.360 nan 0.000 0.420 457 T N 4.957 119.509 114.554 -0.002 0.000 2.728 457 T HA 0.284 4.790 4.350 0.260 0.000 0.296 457 T C 1.001 175.715 174.700 0.023 0.000 0.940 457 T CA -0.237 61.872 62.100 0.014 0.000 1.013 457 T CB 0.626 69.516 68.868 0.037 0.000 0.912 457 T HN 0.450 nan 8.240 nan 0.000 0.484 458 L N 2.022 123.232 121.223 -0.023 0.000 2.357 458 L HA 0.523 5.019 4.340 0.260 0.000 0.211 458 L C 1.146 178.010 176.870 -0.009 0.000 1.075 458 L CA 0.164 54.944 54.840 -0.100 0.000 0.830 458 L CB 0.018 41.804 42.059 -0.454 0.000 0.996 458 L HN 0.701 nan 8.230 nan 0.000 0.467 459 A N -0.526 122.325 122.820 0.051 0.000 2.540 459 A HA 0.315 4.791 4.320 0.260 0.000 0.291 459 A C -0.663 177.008 177.584 0.145 0.000 1.083 459 A CA -0.017 52.100 52.037 0.134 0.000 0.650 459 A CB 0.316 19.444 19.000 0.213 0.000 1.292 459 A HN 0.128 nan 8.150 nan 0.000 0.435 460 D N -0.066 120.414 120.400 0.135 0.000 2.348 460 D HA -0.105 4.691 4.640 0.260 0.000 0.216 460 D C 0.536 176.911 176.300 0.125 0.000 0.970 460 D CA 1.536 55.626 54.000 0.150 0.000 0.889 460 D CB -0.118 40.751 40.800 0.115 0.000 0.912 460 D HN 0.499 nan 8.370 nan 0.000 0.524 461 N N 0.385 119.112 118.700 0.046 0.000 2.234 461 N HA 0.256 5.152 4.740 0.260 0.000 0.227 461 N C -0.645 174.872 175.510 0.012 0.000 1.151 461 N CA -0.335 52.596 53.050 -0.199 0.000 0.865 461 N CB 0.606 38.979 38.487 -0.190 0.000 1.066 461 N HN 0.205 nan 8.380 nan 0.000 0.515 462 A N 0.826 123.813 122.820 0.279 0.000 2.456 462 A HA 0.649 5.125 4.320 0.260 0.000 0.288 462 A C -0.775 176.906 177.584 0.162 0.000 1.042 462 A CA -0.878 51.303 52.037 0.240 0.000 0.738 462 A CB 0.728 19.778 19.000 0.084 0.000 1.266 462 A HN 0.355 nan 8.150 nan 0.000 0.407 463 I N -0.993 119.653 120.570 0.125 0.000 3.174 463 I HA 0.776 5.102 4.170 0.260 0.000 0.313 463 I C -1.186 174.810 176.117 -0.200 0.000 1.155 463 I CA -1.417 59.852 61.300 -0.053 0.000 0.977 463 I CB 2.262 40.199 38.000 -0.106 0.000 1.248 463 I HN 0.437 nan 8.210 nan 0.000 0.453 464 I N 3.425 123.846 120.570 -0.248 0.000 2.389 464 I HA 0.481 4.807 4.170 0.260 0.000 0.288 464 I C -0.727 175.144 176.117 -0.410 0.000 0.999 464 I CA -0.473 60.617 61.300 -0.351 0.000 1.129 464 I CB 1.981 39.821 38.000 -0.268 0.000 1.288 464 I HN 0.401 nan 8.210 nan 0.000 0.444 465 I N 6.064 126.255 120.570 -0.630 0.000 2.441 465 I HA 0.303 4.629 4.170 0.260 0.000 0.295 465 I C -1.044 174.749 176.117 -0.540 0.000 0.994 465 I CA -0.863 60.048 61.300 -0.648 0.000 1.144 465 I CB 1.953 39.370 38.000 -0.971 0.000 1.314 465 I HN 0.444 nan 8.210 nan 0.000 0.445 466 Y N 6.544 126.529 120.300 -0.526 0.000 2.341 466 Y HA 0.509 5.216 4.550 0.262 0.000 0.337 466 Y C -0.586 175.155 175.900 -0.264 0.000 1.014 466 Y CA -0.371 57.491 58.100 -0.398 0.000 1.111 466 Y CB 1.140 39.281 38.460 -0.532 0.000 1.194 466 Y HN 0.586 nan 8.280 nan 0.000 0.462 467 Q N 3.465 122.749 119.800 -0.860 0.000 2.377 467 Q HA 0.591 5.087 4.340 0.260 0.000 0.279 467 Q C -1.784 173.826 176.000 -0.650 0.000 1.049 467 Q CA -0.984 54.493 55.803 -0.544 0.000 0.825 467 Q CB 2.195 30.776 28.738 -0.260 0.000 1.401 467 Q HN 0.688 nan 8.270 nan 0.000 0.404 468 T N -0.655 113.660 114.554 -0.399 0.000 2.855 468 T HA 0.491 4.997 4.350 0.260 0.000 0.281 468 T C -0.358 174.173 174.700 -0.283 0.000 1.007 468 T CA -0.668 61.288 62.100 -0.240 0.000 1.009 468 T CB 1.209 70.040 68.868 -0.061 0.000 0.983 468 T HN 0.557 nan 8.240 nan 0.000 0.455 469 H N 1.025 120.044 119.070 -0.084 0.000 2.525 469 H HA 0.388 5.099 4.556 0.259 0.000 0.340 469 H C 0.244 175.547 175.328 -0.041 0.000 1.168 469 H CA -0.686 55.317 56.048 -0.074 0.000 1.247 469 H CB 1.393 31.104 29.762 -0.086 0.000 1.568 469 H HN 0.570 nan 8.280 nan 0.000 0.536 470 K N 1.632 122.077 120.400 0.076 0.000 2.448 470 K HA 0.030 4.506 4.320 0.260 0.000 0.278 470 K C 0.578 177.218 176.600 0.066 0.000 1.009 470 K CA 0.039 56.357 56.287 0.051 0.000 0.995 470 K CB 0.990 33.510 32.500 0.034 0.000 0.917 470 K HN 0.337 nan 8.250 nan 0.000 0.481 471 R N 2.082 122.619 120.500 0.062 0.000 2.537 471 R HA 0.069 4.565 4.340 0.260 0.000 0.280 471 R C -0.905 175.443 176.300 0.080 0.000 1.058 471 R CA -0.204 55.938 56.100 0.070 0.000 1.057 471 R CB 0.522 30.871 30.300 0.082 0.000 0.973 471 R HN 0.287 nan 8.270 nan 0.000 0.438 472 V N 6.267 126.224 119.914 0.072 0.000 2.313 472 V HA 0.110 4.386 4.120 0.260 0.000 0.278 472 V C -0.313 175.861 176.094 0.134 0.000 1.017 472 V CA -0.796 61.558 62.300 0.091 0.000 0.823 472 V CB 0.698 32.541 31.823 0.033 0.000 1.010 472 V HN 0.800 nan 8.190 nan 0.000 0.443 473 W N 9.262 130.568 121.300 0.010 0.000 2.231 473 W HA 0.259 5.075 4.660 0.259 0.000 0.341 473 W C -1.186 175.346 176.519 0.021 0.000 1.298 473 W CA -0.917 56.441 57.345 0.021 0.000 1.266 473 W CB 0.939 30.412 29.460 0.021 0.000 1.172 473 W HN 0.441 nan 8.180 nan 0.000 0.568 474 P HA 0.208 nan 4.420 nan 0.000 0.263 474 P C -0.527 176.558 177.300 -0.358 0.000 1.448 474 P CA -0.045 62.410 63.100 -1.074 0.000 0.983 474 P CB 0.001 30.869 31.700 -1.387 0.000 1.481 475 A N 0.284 122.999 122.820 -0.176 0.000 2.322 475 A HA 0.487 4.964 4.320 0.260 0.000 0.269 475 A C 0.607 178.186 177.584 -0.008 0.000 1.094 475 A CA -0.178 51.819 52.037 -0.067 0.000 0.807 475 A CB 0.201 19.142 19.000 -0.098 0.000 1.047 475 A HN 0.155 nan 8.150 nan 0.000 0.487 476 S N 0.537 116.253 115.700 0.026 0.000 2.576 476 S HA 0.103 4.730 4.470 0.260 0.000 0.272 476 S C 0.461 175.085 174.600 0.039 0.000 1.352 476 S CA -0.252 57.973 58.200 0.042 0.000 1.021 476 S CB 0.339 63.571 63.200 0.053 0.000 0.887 476 S HN 0.761 nan 8.310 nan 0.000 0.542 477 Q N 0.776 120.606 119.800 0.051 0.000 2.361 477 Q HA 0.113 4.609 4.340 0.260 0.000 0.276 477 Q C -0.625 175.407 176.000 0.053 0.000 1.022 477 Q CA 0.092 55.928 55.803 0.055 0.000 0.898 477 Q CB 0.404 29.180 28.738 0.063 0.000 1.246 477 Q HN 0.304 nan 8.270 nan 0.000 0.410 478 R N 2.205 122.737 120.500 0.053 0.000 2.540 478 R HA 0.308 4.804 4.340 0.260 0.000 0.287 478 R C -1.006 175.340 176.300 0.077 0.000 0.980 478 R CA -0.396 55.734 56.100 0.050 0.000 0.966 478 R CB 1.048 31.349 30.300 0.002 0.000 1.106 478 R HN 0.720 nan 8.270 nan 0.000 0.480 479 D N 0.041 120.473 120.400 0.053 0.000 2.497 479 D HA 0.643 5.439 4.640 0.260 0.000 0.243 479 D C -0.933 175.354 176.300 -0.021 0.000 1.039 479 D CA -0.800 53.180 54.000 -0.033 0.000 1.052 479 D CB 1.215 41.971 40.800 -0.073 0.000 1.344 479 D HN 0.127 nan 8.370 nan 0.000 0.553 480 V N -0.695 119.138 119.914 -0.135 0.000 3.087 480 V HA 0.536 4.812 4.120 0.260 0.000 0.306 480 V C -1.436 174.660 176.094 0.003 0.000 1.187 480 V CA -0.903 61.402 62.300 0.008 0.000 0.999 480 V CB 2.027 33.903 31.823 0.089 0.000 1.049 480 V HN 0.619 nan 8.190 nan 0.000 0.431 481 L N 4.729 126.028 121.223 0.127 0.000 2.446 481 L HA 0.764 5.261 4.340 0.260 0.000 0.268 481 L C -1.290 175.647 176.870 0.111 0.000 0.975 481 L CA -0.170 54.729 54.840 0.099 0.000 0.848 481 L CB 1.268 43.416 42.059 0.149 0.000 1.225 481 L HN 0.728 nan 8.230 nan 0.000 0.410 482 Y N 2.951 123.161 120.300 -0.150 0.000 2.534 482 Y HA 0.635 5.342 4.550 0.261 0.000 0.345 482 Y C -1.501 174.190 175.900 -0.348 0.000 1.031 482 Y CA -1.532 56.430 58.100 -0.229 0.000 1.022 482 Y CB 1.257 39.609 38.460 -0.180 0.000 1.292 482 Y HN 0.524 nan 8.280 nan 0.000 0.459 483 L N 3.227 124.168 121.223 -0.470 0.000 2.319 483 L HA 0.490 4.986 4.340 0.260 0.000 0.280 483 L C -0.159 176.472 176.870 -0.399 0.000 1.099 483 L CA -0.128 54.337 54.840 -0.626 0.000 0.828 483 L CB 1.029 42.471 42.059 -1.029 0.000 1.150 483 L HN 0.842 nan 8.230 nan 0.000 0.442 484 S N 4.533 120.136 115.700 -0.161 0.000 2.530 484 S HA 0.530 5.156 4.470 0.260 0.000 0.322 484 S C -1.016 173.822 174.600 0.397 0.000 1.085 484 S CA -0.549 57.734 58.200 0.138 0.000 1.096 484 S CB 1.321 64.564 63.200 0.072 0.000 0.988 484 S HN 0.505 nan 8.310 nan 0.000 0.466 485 V N 7.082 127.215 119.914 0.364 0.000 2.588 485 V HA 0.666 4.943 4.120 0.260 0.000 0.304 485 V C -0.736 175.404 176.094 0.078 0.000 1.042 485 V CA -0.923 61.526 62.300 0.248 0.000 0.877 485 V CB 1.724 33.690 31.823 0.238 0.000 0.996 485 V HN 0.911 nan 8.190 nan 0.000 0.425 486 I N 7.157 127.534 120.570 -0.322 0.000 2.354 486 I HA 0.667 4.993 4.170 0.260 0.000 0.292 486 I C -0.445 175.621 176.117 -0.085 0.000 0.989 486 I CA -0.498 60.655 61.300 -0.246 0.000 1.188 486 I CB 0.649 38.297 38.000 -0.587 0.000 1.342 486 I HN 0.621 nan 8.210 nan 0.000 0.457 487 R N 6.216 126.724 120.500 0.014 0.000 2.686 487 R HA 0.410 4.906 4.340 0.260 0.000 0.283 487 R C -1.371 174.708 176.300 -0.367 0.000 0.978 487 R CA -0.943 55.084 56.100 -0.120 0.000 0.897 487 R CB 2.464 32.726 30.300 -0.064 0.000 1.192 487 R HN 0.591 nan 8.270 nan 0.000 0.457 488 K N 3.329 123.289 120.400 -0.733 0.000 2.185 488 K HA 0.433 4.910 4.320 0.260 0.000 0.269 488 K C -0.620 175.633 176.600 -0.578 0.000 0.987 488 K CA -0.428 55.158 56.287 -1.169 0.000 0.865 488 K CB 0.842 32.321 32.500 -1.701 0.000 1.090 488 K HN 0.478 nan 8.250 nan 0.000 0.450 489 I N 6.927 127.219 120.570 -0.463 0.000 2.371 489 I HA 0.259 4.586 4.170 0.260 0.000 0.282 489 I C -2.198 173.783 176.117 -0.228 0.000 1.031 489 I CA -2.628 58.518 61.300 -0.257 0.000 1.180 489 I CB 1.454 39.358 38.000 -0.160 0.000 1.336 489 I HN 0.430 nan 8.210 nan 0.000 0.467 490 P HA 0.031 nan 4.420 nan 0.000 0.266 490 P C -0.196 177.048 177.300 -0.094 0.000 1.195 490 P CA -0.183 62.834 63.100 -0.138 0.000 0.768 490 P CB 0.630 32.263 31.700 -0.111 0.000 0.838 491 A N 3.493 126.272 122.820 -0.068 0.000 2.524 491 A HA 0.068 4.544 4.320 0.260 0.000 0.250 491 A C 1.205 178.763 177.584 -0.044 0.000 1.078 491 A CA 0.075 52.084 52.037 -0.046 0.000 0.761 491 A CB -0.676 18.306 19.000 -0.030 0.000 1.012 491 A HN 0.652 nan 8.150 nan 0.000 0.500 492 L N 1.916 123.115 121.223 -0.041 0.000 2.307 492 L HA 0.074 4.570 4.340 0.260 0.000 0.211 492 L C 1.401 178.253 176.870 -0.030 0.000 1.099 492 L CA 1.298 56.116 54.840 -0.037 0.000 0.816 492 L CB -0.247 41.789 42.059 -0.038 0.000 0.952 492 L HN 0.924 nan 8.230 nan 0.000 0.455 493 T N -4.199 110.339 114.554 -0.027 0.000 2.901 493 T HA 0.348 4.854 4.350 0.260 0.000 0.293 493 T C -0.347 174.341 174.700 -0.020 0.000 1.084 493 T CA -0.977 61.109 62.100 -0.022 0.000 1.008 493 T CB 2.110 70.965 68.868 -0.021 0.000 1.170 493 T HN -0.188 nan 8.240 nan 0.000 0.509 494 E N 2.141 122.330 120.200 -0.018 0.000 2.299 494 E HA 0.229 4.735 4.350 0.260 0.000 0.272 494 E C 0.198 176.789 176.600 -0.015 0.000 1.043 494 E CA 0.271 56.662 56.400 -0.016 0.000 0.895 494 E CB 0.556 30.247 29.700 -0.016 0.000 1.011 494 E HN 0.751 nan 8.360 nan 0.000 0.432 495 N N 1.098 119.790 118.700 -0.012 0.000 2.993 495 N HA -0.167 4.729 4.740 0.260 0.000 0.171 495 N C -0.334 175.170 175.510 -0.011 0.000 1.446 495 N CA 0.925 53.968 53.050 -0.010 0.000 1.542 495 N CB -0.959 37.521 38.487 -0.011 0.000 1.042 495 N HN 0.501 nan 8.380 nan 0.000 0.638 496 D N 4.060 124.450 120.400 -0.016 0.000 2.434 496 D HA 0.140 4.936 4.640 0.260 0.000 0.252 496 D C -2.211 174.081 176.300 -0.013 0.000 1.185 496 D CA -0.672 53.317 54.000 -0.019 0.000 0.886 496 D CB 0.746 41.530 40.800 -0.026 0.000 1.148 496 D HN 0.206 nan 8.370 nan 0.000 0.483 497 P HA 0.075 nan 4.420 nan 0.000 0.271 497 P C -0.304 176.994 177.300 -0.003 0.000 1.216 497 P CA -0.266 62.838 63.100 0.006 0.000 0.776 497 P CB 0.627 32.336 31.700 0.015 0.000 0.881 498 E N 1.382 121.588 120.200 0.010 0.000 2.373 498 E HA 0.203 4.709 4.350 0.260 0.000 0.267 498 E C -0.785 175.820 176.600 0.009 0.000 1.032 498 E CA -0.142 56.250 56.400 -0.014 0.000 0.889 498 E CB 0.377 30.086 29.700 0.016 0.000 0.984 498 E HN 0.325 nan 8.360 nan 0.000 0.425 499 T N 4.307 118.822 114.554 -0.065 0.000 2.841 499 T HA 0.288 4.794 4.350 0.260 0.000 0.285 499 T C -1.348 173.289 174.700 -0.105 0.000 0.991 499 T CA -0.484 61.607 62.100 -0.015 0.000 0.966 499 T CB 0.375 69.230 68.868 -0.022 0.000 0.962 499 T HN 0.414 nan 8.240 nan 0.000 0.438 500 W N 3.005 124.307 121.300 0.004 0.000 2.433 500 W HA 0.756 5.572 4.660 0.260 0.000 0.315 500 W C -0.192 176.343 176.519 0.026 0.000 1.087 500 W CA -0.670 56.672 57.345 -0.005 0.000 1.205 500 W CB 1.016 30.476 29.460 0.000 0.000 1.288 500 W HN 0.479 nan 8.180 nan 0.000 0.504 501 I N 3.328 124.041 120.570 0.237 0.000 2.686 501 I HA 0.572 4.898 4.170 0.260 0.000 0.295 501 I C -1.395 174.863 176.117 0.235 0.000 1.114 501 I CA -1.058 60.354 61.300 0.187 0.000 1.038 501 I CB 1.656 39.714 38.000 0.096 0.000 1.238 501 I HN 0.020 nan 8.210 nan 0.000 0.420 502 V N 6.211 126.292 119.914 0.278 0.000 2.409 502 V HA 0.383 4.659 4.120 0.260 0.000 0.291 502 V C -0.595 175.691 176.094 0.319 0.000 1.020 502 V CA -0.531 61.992 62.300 0.372 0.000 0.848 502 V CB 1.217 33.428 31.823 0.647 0.000 0.990 502 V HN 0.761 nan 8.190 nan 0.000 0.430 503 C N 4.494 123.982 119.300 0.314 0.000 2.303 503 C HA 0.503 5.119 4.460 0.260 0.000 0.326 503 C C 0.405 175.628 174.990 0.389 0.000 1.285 503 C CA -0.863 58.357 59.018 0.337 0.000 1.675 503 C CB -0.089 27.925 27.740 0.457 0.000 2.289 503 C HN 0.922 nan 8.230 nan 0.000 0.512 504 N N 2.480 121.372 118.700 0.321 0.000 2.443 504 N HA 0.712 5.608 4.740 0.260 0.000 0.269 504 N C -1.069 174.575 175.510 0.224 0.000 0.985 504 N CA -0.382 52.790 53.050 0.204 0.000 0.921 504 N CB 1.113 39.605 38.487 0.009 0.000 1.195 504 N HN 0.697 nan 8.380 nan 0.000 0.492 505 F N -0.973 119.073 119.950 0.161 0.000 2.591 505 F HA 0.579 5.262 4.527 0.259 0.000 0.309 505 F C -0.262 175.614 175.800 0.127 0.000 1.098 505 F CA -1.163 56.907 58.000 0.118 0.000 0.937 505 F CB 0.981 40.056 39.000 0.125 0.000 1.250 505 F HN 0.089 nan 8.300 nan 0.000 0.447 506 S N 1.834 117.686 115.700 0.254 0.000 2.549 506 S HA 0.550 5.176 4.470 0.260 0.000 0.283 506 S C -0.128 174.576 174.600 0.174 0.000 1.320 506 S CA -0.239 58.064 58.200 0.172 0.000 1.058 506 S CB 0.907 64.200 63.200 0.155 0.000 0.882 506 S HN 0.935 nan 8.310 nan 0.000 0.498 507 V N 0.538 120.493 119.914 0.069 0.000 3.160 507 V HA 0.666 4.942 4.120 0.260 0.000 0.310 507 V C -1.153 175.032 176.094 0.151 0.000 1.181 507 V CA -1.266 61.088 62.300 0.091 0.000 1.047 507 V CB 1.980 33.663 31.823 -0.233 0.000 1.068 507 V HN 0.569 nan 8.190 nan 0.000 0.441 508 D N 1.059 121.606 120.400 0.246 0.000 2.210 508 D HA 0.563 5.359 4.640 0.260 0.000 0.249 508 D C -0.866 175.608 176.300 0.289 0.000 1.062 508 D CA 0.511 54.650 54.000 0.232 0.000 0.891 508 D CB 1.175 42.093 40.800 0.197 0.000 1.186 508 D HN 0.979 nan 8.370 nan 0.000 0.432 509 H N 0.355 119.507 119.070 0.137 0.000 2.966 509 H HA 0.124 4.836 4.556 0.261 0.000 0.347 509 H C -0.007 175.369 175.328 0.081 0.000 1.048 509 H CA -0.544 55.578 56.048 0.122 0.000 1.295 509 H CB 1.234 31.049 29.762 0.088 0.000 1.744 509 H HN 0.066 nan 8.280 nan 0.000 0.513 510 D N 2.139 122.529 120.400 -0.017 0.000 2.221 510 D HA -0.124 4.672 4.640 0.260 0.000 0.204 510 D C 1.271 177.667 176.300 0.160 0.000 0.982 510 D CA 1.284 55.317 54.000 0.055 0.000 0.857 510 D CB 0.204 40.990 40.800 -0.024 0.000 0.934 510 D HN 0.395 nan 8.370 nan 0.000 0.475 511 S N -0.583 115.358 115.700 0.401 0.000 2.561 511 S HA 0.149 4.775 4.470 0.260 0.000 0.225 511 S C 1.027 175.675 174.600 0.080 0.000 0.977 511 S CA 0.369 58.705 58.200 0.226 0.000 0.926 511 S CB 0.402 63.723 63.200 0.202 0.000 0.769 511 S HN 0.306 nan 8.310 nan 0.000 0.533 512 A N 2.511 125.397 122.820 0.110 0.000 3.317 512 A HA 0.478 4.954 4.320 0.260 0.000 0.307 512 A C -2.654 174.979 177.584 0.082 0.000 1.003 512 A CA -1.240 50.807 52.037 0.017 0.000 0.882 512 A CB 0.458 19.461 19.000 0.006 0.000 1.136 512 A HN 0.155 nan 8.150 nan 0.000 0.488 513 P HA 0.303 nan 4.420 nan 0.000 0.275 513 P C 0.091 177.437 177.300 0.077 0.000 1.266 513 P CA -0.347 62.796 63.100 0.071 0.000 0.793 513 P CB 0.703 32.432 31.700 0.049 0.000 1.074 514 L N 1.301 122.572 121.223 0.079 0.000 2.543 514 L HA 0.024 4.520 4.340 0.260 0.000 0.285 514 L C 1.432 178.343 176.870 0.068 0.000 1.236 514 L CA 0.379 55.269 54.840 0.082 0.000 0.871 514 L CB -0.551 41.550 42.059 0.070 0.000 1.121 514 L HN 0.538 nan 8.230 nan 0.000 0.501 515 N N 2.158 120.905 118.700 0.078 0.000 2.619 515 N HA 0.163 5.060 4.740 0.260 0.000 0.294 515 N C -0.202 175.343 175.510 0.058 0.000 1.279 515 N CA -0.827 52.259 53.050 0.060 0.000 0.867 515 N CB 1.124 39.647 38.487 0.061 0.000 1.329 515 N HN 0.678 nan 8.380 nan 0.000 0.557 516 N N -1.264 117.465 118.700 0.047 0.000 2.280 516 N HA -0.016 4.880 4.740 0.260 0.000 0.192 516 N C 1.298 176.838 175.510 0.049 0.000 1.109 516 N CA -0.400 52.677 53.050 0.044 0.000 0.855 516 N CB 0.089 38.596 38.487 0.033 0.000 0.974 516 N HN 0.502 nan 8.380 nan 0.000 0.482 517 R N -0.235 120.299 120.500 0.058 0.000 2.161 517 R HA 0.212 4.708 4.340 0.260 0.000 0.213 517 R C -0.056 176.288 176.300 0.072 0.000 1.055 517 R CA 0.314 56.451 56.100 0.062 0.000 0.996 517 R CB -0.116 30.222 30.300 0.063 0.000 0.901 517 R HN 0.122 nan 8.270 nan 0.000 0.456 518 C N 0.573 119.923 119.300 0.084 0.000 2.889 518 C HA 0.546 5.162 4.460 0.260 0.000 0.307 518 C C -0.193 174.844 174.990 0.079 0.000 1.251 518 C CA -0.969 58.100 59.018 0.085 0.000 1.593 518 C CB 2.414 30.218 27.740 0.105 0.000 2.104 518 C HN 0.115 nan 8.230 nan 0.000 0.476 519 V N 2.497 122.451 119.914 0.067 0.000 2.461 519 V HA 0.343 4.619 4.120 0.260 0.000 0.275 519 V C 0.345 176.477 176.094 0.062 0.000 1.047 519 V CA -0.095 62.242 62.300 0.062 0.000 0.955 519 V CB 0.978 32.832 31.823 0.052 0.000 0.988 519 V HN 0.747 nan 8.190 nan 0.000 0.471 520 R N 4.839 125.381 120.500 0.070 0.000 2.291 520 R HA 0.474 4.970 4.340 0.260 0.000 0.333 520 R C 0.148 176.481 176.300 0.054 0.000 1.082 520 R CA 0.158 56.303 56.100 0.075 0.000 0.948 520 R CB -0.047 30.309 30.300 0.093 0.000 1.009 520 R HN 0.840 nan 8.270 nan 0.000 0.460 521 A N 4.315 127.157 122.820 0.037 0.000 2.351 521 A HA 0.430 4.906 4.320 0.260 0.000 0.257 521 A C -0.496 177.109 177.584 0.034 0.000 1.087 521 A CA -0.321 51.725 52.037 0.016 0.000 0.798 521 A CB 0.424 19.409 19.000 -0.025 0.000 1.033 521 A HN 0.572 nan 8.150 nan 0.000 0.488 522 K N 1.220 121.639 120.400 0.031 0.000 2.292 522 K HA 0.580 5.056 4.320 0.260 0.000 0.257 522 K C -0.668 175.954 176.600 0.038 0.000 0.940 522 K CA -0.156 56.163 56.287 0.052 0.000 0.811 522 K CB 1.571 34.109 32.500 0.062 0.000 1.120 522 K HN 0.750 nan 8.250 nan 0.000 0.428 523 I N -0.728 119.873 120.570 0.050 0.000 2.785 523 I HA 0.587 4.913 4.170 0.260 0.000 0.302 523 I C -0.891 175.286 176.117 0.101 0.000 1.069 523 I CA -0.759 60.560 61.300 0.032 0.000 1.045 523 I CB 2.465 40.429 38.000 -0.060 0.000 1.236 523 I HN 0.285 nan 8.210 nan 0.000 0.429 524 N N 4.399 123.160 118.700 0.102 0.000 2.558 524 N HA 0.537 5.433 4.740 0.260 0.000 0.285 524 N C -2.065 173.527 175.510 0.136 0.000 1.112 524 N CA -0.276 52.885 53.050 0.184 0.000 0.857 524 N CB 1.963 40.548 38.487 0.163 0.000 1.376 524 N HN 0.591 nan 8.380 nan 0.000 0.526 525 V N 1.337 121.316 119.914 0.108 0.000 2.735 525 V HA 0.975 5.251 4.120 0.260 0.000 0.310 525 V C -0.438 175.591 176.094 -0.109 0.000 1.061 525 V CA -0.783 61.485 62.300 -0.052 0.000 0.913 525 V CB 1.537 33.351 31.823 -0.014 0.000 1.005 525 V HN 0.802 nan 8.190 nan 0.000 0.428 526 A N 4.507 127.109 122.820 -0.363 0.000 2.449 526 A HA 0.933 5.409 4.320 0.260 0.000 0.302 526 A C -1.075 176.355 177.584 -0.256 0.000 1.048 526 A CA -0.647 51.179 52.037 -0.352 0.000 0.708 526 A CB 1.843 20.282 19.000 -0.936 0.000 1.274 526 A HN 0.964 nan 8.150 nan 0.000 0.410 527 M N 2.971 122.534 119.600 -0.062 0.000 2.078 527 M HA 0.693 5.330 4.480 0.260 0.000 0.320 527 M C -1.924 174.390 176.300 0.024 0.000 0.969 527 M CA -0.090 55.169 55.300 -0.070 0.000 0.929 527 M CB 0.236 32.619 32.600 -0.362 0.000 1.504 527 M HN 0.477 nan 8.290 nan 0.000 0.419 528 I N 4.942 125.529 120.570 0.029 0.000 2.418 528 I HA 0.521 4.847 4.170 0.260 0.000 0.287 528 I C -1.174 174.993 176.117 0.083 0.000 1.008 528 I CA -0.552 60.783 61.300 0.058 0.000 1.104 528 I CB 1.577 39.593 38.000 0.026 0.000 1.264 528 I HN 0.682 nan 8.210 nan 0.000 0.438 529 C N 4.732 124.107 119.300 0.126 0.000 2.482 529 C HA 0.586 5.202 4.460 0.260 0.000 0.317 529 C C -0.329 174.748 174.990 0.145 0.000 1.197 529 C CA -0.787 58.309 59.018 0.130 0.000 1.432 529 C CB 1.411 29.243 27.740 0.153 0.000 2.062 529 C HN 0.681 nan 8.230 nan 0.000 0.471 530 Q N 0.755 120.619 119.800 0.107 0.000 2.375 530 Q HA 0.636 5.132 4.340 0.260 0.000 0.271 530 Q C -0.841 175.219 176.000 0.101 0.000 1.074 530 Q CA -0.235 55.632 55.803 0.106 0.000 0.808 530 Q CB 2.531 31.310 28.738 0.068 0.000 1.327 530 Q HN 0.735 nan 8.270 nan 0.000 0.441 531 T N 2.295 116.924 114.554 0.125 0.000 2.797 531 T HA 0.556 5.063 4.350 0.260 0.000 0.279 531 T C -0.597 174.167 174.700 0.107 0.000 0.991 531 T CA -0.574 61.601 62.100 0.125 0.000 0.979 531 T CB 0.547 69.531 68.868 0.194 0.000 0.943 531 T HN 0.300 nan 8.240 nan 0.000 0.444 532 L N 3.041 124.315 121.223 0.084 0.000 2.313 532 L HA 0.678 5.174 4.340 0.260 0.000 0.283 532 L C -0.685 176.233 176.870 0.080 0.000 1.013 532 L CA -1.093 53.787 54.840 0.066 0.000 0.816 532 L CB 1.765 43.849 42.059 0.042 0.000 1.236 532 L HN 0.334 nan 8.230 nan 0.000 0.419 533 V N 1.638 121.595 119.914 0.071 0.000 2.448 533 V HA 0.325 4.601 4.120 0.260 0.000 0.295 533 V C 0.155 176.270 176.094 0.036 0.000 1.025 533 V CA -0.606 61.737 62.300 0.072 0.000 0.859 533 V CB 1.855 33.715 31.823 0.061 0.000 0.988 533 V HN 0.845 nan 8.190 nan 0.000 0.431 534 S N 5.530 121.251 115.700 0.034 0.000 2.422 534 S HA 0.517 5.143 4.470 0.260 0.000 0.298 534 S C -2.507 172.102 174.600 0.015 0.000 1.118 534 S CA -1.467 56.745 58.200 0.019 0.000 1.083 534 S CB 0.886 64.096 63.200 0.017 0.000 0.971 534 S HN 0.535 nan 8.310 nan 0.000 0.478 535 P HA 0.141 nan 4.420 nan 0.000 0.258 535 P C -1.881 175.422 177.300 0.004 0.000 1.172 535 P CA -0.513 62.587 63.100 -0.000 0.000 0.762 535 P CB -0.224 31.473 31.700 -0.005 0.000 0.764 536 P HA 0.176 nan 4.420 nan 0.000 0.289 536 P C -0.390 176.911 177.300 0.003 0.000 1.299 536 P CA -0.311 62.793 63.100 0.007 0.000 0.766 536 P CB 0.580 32.286 31.700 0.011 0.000 1.226 537 E N -0.234 119.968 120.200 0.003 0.000 2.081 537 E HA 0.387 4.893 4.350 0.260 0.000 0.270 537 E C 0.929 177.529 176.600 0.001 0.000 1.180 537 E CA 1.145 57.546 56.400 0.001 0.000 0.926 537 E CB -1.061 28.640 29.700 0.001 0.000 1.035 537 E HN 0.726 nan 8.360 nan 0.000 0.418 538 G N 4.704 113.503 108.800 -0.001 0.000 2.552 538 G HA2 -0.374 3.742 3.960 0.260 0.000 0.265 538 G HA3 -0.374 3.742 3.960 0.260 0.000 0.265 538 G C 0.048 174.947 174.900 -0.002 0.000 1.234 538 G CA -0.068 45.031 45.100 -0.002 0.000 0.944 538 G HN 0.659 nan 8.290 nan 0.000 0.568 539 N N 2.191 120.890 118.700 -0.001 0.000 2.807 539 N HA 0.372 5.268 4.740 0.260 0.000 0.259 539 N C 0.265 175.776 175.510 0.001 0.000 1.149 539 N CA 0.791 53.840 53.050 -0.001 0.000 1.042 539 N CB -0.553 37.933 38.487 -0.001 0.000 1.367 539 N HN 0.873 nan 8.380 nan 0.000 0.516 540 Q N -0.013 119.789 119.800 0.003 0.000 2.590 540 Q HA 0.318 4.814 4.340 0.260 0.000 0.295 540 Q C -1.011 174.996 176.000 0.012 0.000 0.973 540 Q CA -0.989 54.818 55.803 0.007 0.000 0.768 540 Q CB 1.003 29.745 28.738 0.006 0.000 1.479 540 Q HN 0.305 nan 8.270 nan 0.000 0.419 541 E N 0.994 121.204 120.200 0.017 0.000 2.442 541 E HA 0.087 4.594 4.350 0.260 0.000 0.262 541 E C -0.738 175.884 176.600 0.036 0.000 1.004 541 E CA -0.156 56.261 56.400 0.028 0.000 0.928 541 E CB 0.533 30.250 29.700 0.028 0.000 0.937 541 E HN 0.442 nan 8.360 nan 0.000 0.446 542 I N 4.234 124.840 120.570 0.059 0.000 2.379 542 I HA 0.019 4.345 4.170 0.260 0.000 0.290 542 I C 0.652 176.823 176.117 0.089 0.000 1.063 542 I CA -0.179 61.172 61.300 0.084 0.000 1.351 542 I CB 0.737 38.822 38.000 0.140 0.000 1.410 542 I HN 0.406 nan 8.210 nan 0.000 0.505 543 S N 6.069 121.802 115.700 0.054 0.000 2.693 543 S HA 0.392 5.018 4.470 0.260 0.000 0.276 543 S C 1.084 175.697 174.600 0.022 0.000 1.192 543 S CA -0.742 57.476 58.200 0.030 0.000 0.994 543 S CB 1.536 64.743 63.200 0.011 0.000 1.012 543 S HN 0.628 nan 8.310 nan 0.000 0.550 544 R N 0.286 120.777 120.500 -0.014 0.000 2.152 544 R HA -0.069 4.427 4.340 0.260 0.000 0.232 544 R C 1.022 177.305 176.300 -0.029 0.000 1.117 544 R CA 1.487 57.563 56.100 -0.040 0.000 0.981 544 R CB -0.478 29.777 30.300 -0.076 0.000 0.870 544 R HN 0.669 nan 8.270 nan 0.000 0.451 545 D N 0.570 120.959 120.400 -0.019 0.000 2.221 545 D HA -0.132 4.664 4.640 0.260 0.000 0.204 545 D C 0.881 177.181 176.300 0.000 0.000 0.982 545 D CA 1.019 55.011 54.000 -0.013 0.000 0.857 545 D CB -0.183 40.612 40.800 -0.009 0.000 0.934 545 D HN 0.242 nan 8.370 nan 0.000 0.475 546 N N 0.482 119.192 118.700 0.017 0.000 2.322 546 N HA 0.083 4.979 4.740 0.260 0.000 0.194 546 N C 0.669 176.209 175.510 0.050 0.000 1.126 546 N CA 0.045 53.115 53.050 0.033 0.000 0.845 546 N CB 0.985 39.498 38.487 0.044 0.000 0.976 546 N HN 0.433 nan 8.380 nan 0.000 0.475 547 I N -2.425 118.168 120.570 0.038 0.000 2.689 547 I HA 0.634 4.960 4.170 0.260 0.000 0.299 547 I C -1.328 174.794 176.117 0.008 0.000 1.059 547 I CA -1.191 60.140 61.300 0.052 0.000 1.055 547 I CB 2.241 40.282 38.000 0.069 0.000 1.243 547 I HN -0.313 nan 8.210 nan 0.000 0.425 548 L N 6.063 127.296 121.223 0.016 0.000 2.464 548 L HA 0.553 5.050 4.340 0.260 0.000 0.266 548 L C -1.458 175.409 176.870 -0.005 0.000 0.965 548 L CA -0.157 54.676 54.840 -0.012 0.000 0.833 548 L CB 1.770 43.827 42.059 -0.003 0.000 1.296 548 L HN 0.962 nan 8.230 nan 0.000 0.405 549 C N 5.419 124.695 119.300 -0.039 0.000 2.239 549 C HA 0.557 5.173 4.460 0.260 0.000 0.325 549 C C -0.260 174.716 174.990 -0.023 0.000 1.231 549 C CA -0.827 58.178 59.018 -0.022 0.000 1.652 549 C CB -0.256 27.453 27.740 -0.052 0.000 2.284 549 C HN 0.693 nan 8.230 nan 0.000 0.499 550 K N 6.751 127.160 120.400 0.016 0.000 2.312 550 K HA 0.447 4.924 4.320 0.260 0.000 0.287 550 K C -0.472 176.154 176.600 0.043 0.000 1.062 550 K CA 0.234 56.538 56.287 0.029 0.000 0.934 550 K CB 0.956 33.478 32.500 0.037 0.000 1.027 550 K HN 0.696 nan 8.250 nan 0.000 0.478 551 I N 1.710 122.312 120.570 0.054 0.000 2.474 551 I HA 0.207 4.533 4.170 0.260 0.000 0.294 551 I C -0.001 176.171 176.117 0.092 0.000 1.005 551 I CA -0.585 60.758 61.300 0.072 0.000 1.113 551 I CB 2.151 40.193 38.000 0.069 0.000 1.289 551 I HN 0.330 nan 8.210 nan 0.000 0.436 552 T N 5.010 119.613 114.554 0.082 0.000 2.812 552 T HA 0.350 4.856 4.350 0.260 0.000 0.282 552 T C -1.261 173.501 174.700 0.103 0.000 0.990 552 T CA -0.406 61.743 62.100 0.082 0.000 0.960 552 T CB 0.791 69.678 68.868 0.031 0.000 0.948 552 T HN 0.337 nan 8.240 nan 0.000 0.438 553 Y N 4.597 124.905 120.300 0.014 0.000 2.341 553 Y HA 0.627 5.338 4.550 0.268 0.000 0.338 553 Y C -0.648 175.271 175.900 0.032 0.000 0.965 553 Y CA -0.906 57.202 58.100 0.012 0.000 1.108 553 Y CB 0.937 39.435 38.460 0.064 0.000 1.180 553 Y HN 0.496 nan 8.280 nan 0.000 0.458 554 V N 2.496 122.099 119.914 -0.519 0.000 2.735 554 V HA 1.016 5.292 4.120 0.260 0.000 0.310 554 V C -0.896 174.874 176.094 -0.540 0.000 1.061 554 V CA -0.780 61.321 62.300 -0.332 0.000 0.913 554 V CB 1.234 33.008 31.823 -0.082 0.000 1.005 554 V HN 1.089 nan 8.190 nan 0.000 0.428 555 A N 3.261 125.918 122.820 -0.272 0.000 2.375 555 A HA 0.730 5.206 4.320 0.260 0.000 0.295 555 A C -0.694 176.874 177.584 -0.028 0.000 1.066 555 A CA -0.658 51.289 52.037 -0.150 0.000 0.722 555 A CB 1.011 19.998 19.000 -0.022 0.000 1.206 555 A HN 0.863 nan 8.150 nan 0.000 0.435 556 N N 1.806 120.516 118.700 0.017 0.000 2.476 556 N HA 0.468 5.364 4.740 0.260 0.000 0.257 556 N C -1.385 174.141 175.510 0.027 0.000 0.970 556 N CA -0.189 52.878 53.050 0.028 0.000 0.938 556 N CB 2.197 40.709 38.487 0.043 0.000 1.144 556 N HN 0.332 nan 8.380 nan 0.000 0.500 557 V N 2.629 122.553 119.914 0.016 0.000 2.487 557 V HA 0.258 4.534 4.120 0.260 0.000 0.298 557 V C -0.025 176.065 176.094 -0.007 0.000 1.028 557 V CA -0.930 61.376 62.300 0.009 0.000 0.860 557 V CB 1.881 33.715 31.823 0.019 0.000 0.991 557 V HN 0.571 nan 8.190 nan 0.000 0.427 558 N N 6.293 124.990 118.700 -0.005 0.000 2.457 558 N HA 0.367 5.264 4.740 0.260 0.000 0.250 558 N C -2.013 173.486 175.510 -0.018 0.000 0.982 558 N CA -2.042 51.002 53.050 -0.011 0.000 0.941 558 N CB 2.344 40.834 38.487 0.006 0.000 1.120 558 N HN 0.236 nan 8.380 nan 0.000 0.505 559 P HA 0.058 nan 4.420 nan 0.000 0.228 559 P C 0.527 177.816 177.300 -0.019 0.000 1.151 559 P CA 0.980 64.051 63.100 -0.049 0.000 0.770 559 P CB 0.118 31.768 31.700 -0.084 0.000 0.786 560 G N -2.540 106.261 108.800 0.001 0.000 2.179 560 G HA2 -0.068 4.049 3.960 0.260 0.000 0.260 560 G HA3 -0.068 4.049 3.960 0.260 0.000 0.260 560 G C 0.459 175.383 174.900 0.040 0.000 0.977 560 G CA -0.276 44.840 45.100 0.026 0.000 0.641 560 G HN 0.776 nan 8.290 nan 0.000 0.533 561 G N -2.237 106.587 108.800 0.040 0.000 2.506 561 G HA2 0.491 4.608 3.960 0.260 0.000 0.292 561 G HA3 0.491 4.608 3.960 0.260 0.000 0.292 561 G C -0.788 174.171 174.900 0.097 0.000 1.425 561 G CA -0.015 45.136 45.100 0.084 0.000 0.788 561 G HN 1.114 nan 8.290 nan 0.000 0.490 562 W N 0.926 122.214 121.300 -0.020 0.000 2.231 562 W HA 0.490 5.307 4.660 0.263 0.000 0.341 562 W C 0.223 176.718 176.519 -0.039 0.000 1.298 562 W CA 1.347 58.675 57.345 -0.029 0.000 1.266 562 W CB 0.621 30.062 29.460 -0.032 0.000 1.172 562 W HN 0.885 nan 8.180 nan 0.000 0.568 563 A N 7.333 129.546 122.820 -1.011 0.000 2.549 563 A HA 0.598 5.074 4.320 0.260 0.000 0.297 563 A C -2.724 173.924 177.584 -1.561 0.000 1.061 563 A CA -1.583 49.810 52.037 -1.072 0.000 0.690 563 A CB 1.463 20.174 19.000 -0.481 0.000 1.287 563 A HN 0.434 nan 8.150 nan 0.000 0.402 564 P HA 0.304 nan 4.420 nan 0.000 0.276 564 P C 0.803 177.867 177.300 -0.393 0.000 1.253 564 P CA 0.440 63.122 63.100 -0.698 0.000 0.766 564 P CB 1.344 32.847 31.700 -0.328 0.000 0.845 565 A N 4.237 126.884 122.820 -0.289 0.000 1.908 565 A HA -0.199 4.277 4.320 0.260 0.000 0.218 565 A C 2.267 179.779 177.584 -0.119 0.000 1.181 565 A CA 2.337 54.262 52.037 -0.187 0.000 0.627 565 A CB -1.535 17.389 19.000 -0.127 0.000 0.818 565 A HN 0.610 nan 8.150 nan 0.000 0.445 566 S N -0.394 115.255 115.700 -0.085 0.000 2.382 566 S HA -0.115 4.511 4.470 0.260 0.000 0.228 566 S C 1.752 176.329 174.600 -0.040 0.000 1.027 566 S CA 1.477 59.651 58.200 -0.044 0.000 0.991 566 S CB -0.911 62.278 63.200 -0.017 0.000 0.823 566 S HN 0.274 nan 8.310 nan 0.000 0.469 567 V N 1.633 121.509 119.914 -0.062 0.000 2.283 567 V HA -0.058 4.218 4.120 0.260 0.000 0.243 567 V C 2.557 178.618 176.094 -0.055 0.000 1.039 567 V CA 1.489 63.762 62.300 -0.046 0.000 1.016 567 V CB -1.018 30.765 31.823 -0.067 0.000 0.650 567 V HN 0.348 nan 8.190 nan 0.000 0.449 568 L N -0.182 120.981 121.223 -0.101 0.000 2.051 568 L HA -0.225 4.271 4.340 0.260 0.000 0.214 568 L C 2.658 179.509 176.870 -0.033 0.000 1.076 568 L CA 2.092 56.882 54.840 -0.083 0.000 0.758 568 L CB -0.610 41.374 42.059 -0.124 0.000 0.890 568 L HN 0.214 nan 8.230 nan 0.000 0.433 569 R N -1.659 118.820 120.500 -0.034 0.000 2.073 569 R HA -0.063 4.433 4.340 0.260 0.000 0.229 569 R C 2.282 178.593 176.300 0.017 0.000 1.120 569 R CA 1.118 57.213 56.100 -0.007 0.000 0.967 569 R CB -0.484 29.802 30.300 -0.023 0.000 0.862 569 R HN 0.423 nan 8.270 nan 0.000 0.436 570 A N 0.492 123.319 122.820 0.010 0.000 1.902 570 A HA -0.120 4.357 4.320 0.260 0.000 0.217 570 A C 2.293 179.896 177.584 0.031 0.000 1.181 570 A CA 1.410 53.461 52.037 0.022 0.000 0.623 570 A CB -0.587 18.427 19.000 0.022 0.000 0.818 570 A HN 0.114 nan 8.150 nan 0.000 0.443 571 V N -0.063 119.865 119.914 0.022 0.000 2.255 571 V HA -0.276 4.001 4.120 0.260 0.000 0.247 571 V C 3.085 179.200 176.094 0.034 0.000 1.051 571 V CA 2.109 64.419 62.300 0.016 0.000 1.018 571 V CB -1.354 30.464 31.823 -0.009 0.000 0.641 571 V HN 0.622 nan 8.190 nan 0.000 0.445 572 A N -0.160 122.709 122.820 0.081 0.000 1.908 572 A HA -0.296 4.181 4.320 0.260 0.000 0.218 572 A C 2.342 180.086 177.584 0.266 0.000 1.181 572 A CA 2.318 54.495 52.037 0.234 0.000 0.627 572 A CB -0.563 18.626 19.000 0.314 0.000 0.818 572 A HN 0.557 nan 8.150 nan 0.000 0.445 573 K N -0.442 120.047 120.400 0.148 0.000 2.147 573 K HA -0.180 4.296 4.320 0.260 0.000 0.205 573 K C 2.271 178.930 176.600 0.098 0.000 1.049 573 K CA 1.601 57.957 56.287 0.114 0.000 0.936 573 K CB -0.158 32.379 32.500 0.062 0.000 0.722 573 K HN 0.491 nan 8.250 nan 0.000 0.446 574 R N 0.059 120.604 120.500 0.076 0.000 2.062 574 R HA -0.053 4.443 4.340 0.260 0.000 0.226 574 R C 1.665 178.001 176.300 0.061 0.000 1.125 574 R CA 1.187 57.320 56.100 0.056 0.000 0.966 574 R CB 0.111 30.433 30.300 0.036 0.000 0.861 574 R HN 0.139 nan 8.270 nan 0.000 0.433 575 E N -0.277 119.947 120.200 0.040 0.000 2.122 575 E HA -0.119 4.388 4.350 0.260 0.000 0.190 575 E C 1.838 178.443 176.600 0.008 0.000 0.977 575 E CA 0.956 57.344 56.400 -0.020 0.000 0.820 575 E CB -0.234 29.379 29.700 -0.145 0.000 0.770 575 E HN 0.430 nan 8.360 nan 0.000 0.462 576 Y N 0.728 121.098 120.300 0.118 0.000 2.145 576 Y HA -0.122 4.580 4.550 0.253 0.000 0.286 576 Y C -0.460 175.523 175.900 0.138 0.000 1.145 576 Y CA 1.518 59.721 58.100 0.172 0.000 1.148 576 Y CB -1.470 37.087 38.460 0.162 0.000 0.981 576 Y HN 0.161 nan 8.280 nan 0.000 0.507 577 P HA -0.217 nan 4.420 nan 0.000 0.215 577 P C 1.288 178.619 177.300 0.051 0.000 1.153 577 P CA 1.954 65.103 63.100 0.082 0.000 0.853 577 P CB -0.048 31.684 31.700 0.054 0.000 0.788 578 K N -0.880 119.571 120.400 0.084 0.000 2.032 578 K HA -0.201 4.275 4.320 0.260 0.000 0.209 578 K C 2.082 178.751 176.600 0.115 0.000 1.048 578 K CA 1.541 57.876 56.287 0.080 0.000 0.927 578 K CB -0.741 31.809 32.500 0.083 0.000 0.712 578 K HN 0.003 nan 8.250 nan 0.000 0.441 579 F N 1.761 121.736 119.950 0.041 0.000 2.069 579 F HA -0.209 4.493 4.527 0.291 0.000 0.298 579 F C 1.670 177.520 175.800 0.083 0.000 1.113 579 F CA 1.524 59.573 58.000 0.081 0.000 1.214 579 F CB -0.569 38.450 39.000 0.031 0.000 0.978 579 F HN -0.016 nan 8.300 nan 0.000 0.474 580 L N 0.376 121.219 121.223 -0.633 0.000 2.046 580 L HA -0.211 4.285 4.340 0.260 0.000 0.208 580 L C 2.607 179.322 176.870 -0.258 0.000 1.077 580 L CA 1.688 56.118 54.840 -0.683 0.000 0.747 580 L CB -0.763 41.074 42.059 -0.370 0.000 0.896 580 L HN 0.127 nan 8.230 nan 0.000 0.432 581 K N -0.319 120.010 120.400 -0.118 0.000 2.057 581 K HA -0.206 4.270 4.320 0.260 0.000 0.207 581 K C 2.288 178.869 176.600 -0.031 0.000 1.049 581 K CA 1.356 57.624 56.287 -0.032 0.000 0.931 581 K CB -0.160 32.333 32.500 -0.012 0.000 0.714 581 K HN 0.207 nan 8.250 nan 0.000 0.440 582 R N 0.382 120.882 120.500 -0.000 0.000 2.062 582 R HA -0.132 4.364 4.340 0.260 0.000 0.229 582 R C 2.260 178.605 176.300 0.074 0.000 1.128 582 R CA 1.273 57.415 56.100 0.069 0.000 0.960 582 R CB -0.364 30.026 30.300 0.149 0.000 0.855 582 R HN 0.128 nan 8.270 nan 0.000 0.432 583 F N 1.983 121.851 119.950 -0.136 0.000 2.102 583 F HA -0.206 4.478 4.527 0.261 0.000 0.298 583 F C 2.317 177.991 175.800 -0.211 0.000 1.105 583 F CA 2.298 60.138 58.000 -0.266 0.000 1.239 583 F CB -0.749 37.864 39.000 -0.645 0.000 0.991 583 F HN 0.177 nan 8.300 nan 0.000 0.474 584 T N -2.597 111.684 114.554 -0.455 0.000 2.821 584 T HA -0.132 4.374 4.350 0.260 0.000 0.267 584 T C 2.134 176.605 174.700 -0.381 0.000 1.046 584 T CA 1.465 63.259 62.100 -0.511 0.000 1.139 584 T CB -0.942 67.722 68.868 -0.341 0.000 0.871 584 T HN 0.270 nan 8.240 nan 0.000 0.454 585 S N 0.749 116.321 115.700 -0.214 0.000 2.382 585 S HA -0.025 4.601 4.470 0.260 0.000 0.228 585 S C 1.577 176.083 174.600 -0.156 0.000 1.027 585 S CA 1.041 59.152 58.200 -0.148 0.000 0.991 585 S CB -0.675 62.491 63.200 -0.057 0.000 0.823 585 S HN 0.662 nan 8.310 nan 0.000 0.469 586 Y N 2.854 122.990 120.300 -0.273 0.000 2.097 586 Y HA -0.201 4.500 4.550 0.252 0.000 0.282 586 Y C 2.190 177.823 175.900 -0.444 0.000 1.152 586 Y CA 1.297 59.238 58.100 -0.265 0.000 1.136 586 Y CB -0.731 37.639 38.460 -0.151 0.000 0.975 586 Y HN 0.031 nan 8.280 nan 0.000 0.498 587 V N 0.947 120.437 119.914 -0.708 0.000 2.287 587 V HA -0.383 3.893 4.120 0.260 0.000 0.248 587 V C 2.308 178.025 176.094 -0.629 0.000 1.053 587 V CA 2.345 64.125 62.300 -0.867 0.000 1.027 587 V CB -0.970 30.408 31.823 -0.742 0.000 0.646 587 V HN 0.477 nan 8.190 nan 0.000 0.447 588 Q N -0.237 119.294 119.800 -0.448 0.000 2.077 588 Q HA -0.306 4.190 4.340 0.260 0.000 0.206 588 Q C 2.417 178.232 176.000 -0.309 0.000 0.989 588 Q CA 2.227 57.838 55.803 -0.319 0.000 0.853 588 Q CB -0.274 28.320 28.738 -0.240 0.000 0.907 588 Q HN 0.755 nan 8.270 nan 0.000 0.418 589 E N 0.397 120.403 120.200 -0.323 0.000 2.110 589 E HA -0.203 4.304 4.350 0.260 0.000 0.193 589 E C 1.570 177.974 176.600 -0.327 0.000 0.988 589 E CA 0.909 57.146 56.400 -0.271 0.000 0.804 589 E CB 0.257 29.833 29.700 -0.207 0.000 0.745 589 E HN 0.083 nan 8.360 nan 0.000 0.458 590 K N -0.315 119.762 120.400 -0.538 0.000 2.296 590 K HA -0.031 4.445 4.320 0.260 0.000 0.200 590 K C 2.074 178.484 176.600 -0.317 0.000 1.048 590 K CA 1.467 57.451 56.287 -0.506 0.000 0.966 590 K CB 0.071 32.015 32.500 -0.926 0.000 0.754 590 K HN 0.324 nan 8.250 nan 0.000 0.466 591 T N -2.731 111.629 114.554 -0.324 0.000 2.990 591 T HA 0.277 4.784 4.350 0.260 0.000 0.250 591 T C 2.051 176.654 174.700 -0.161 0.000 1.041 591 T CA 0.449 62.427 62.100 -0.204 0.000 1.010 591 T CB 0.266 69.005 68.868 -0.215 0.000 1.003 591 T HN 0.017 nan 8.240 nan 0.000 0.499 592 A N 1.886 124.605 122.820 -0.168 0.000 1.948 592 A HA 0.179 4.655 4.320 0.260 0.000 0.220 592 A C 2.534 180.060 177.584 -0.095 0.000 1.177 592 A CA 1.797 53.756 52.037 -0.129 0.000 0.636 592 A CB -1.504 17.423 19.000 -0.122 0.000 0.815 592 A HN 0.607 nan 8.150 nan 0.000 0.449 593 G N -0.676 108.072 108.800 -0.087 0.000 2.430 593 G HA2 0.011 4.128 3.960 0.260 0.000 0.216 593 G HA3 0.011 4.128 3.960 0.260 0.000 0.216 593 G C 0.906 175.773 174.900 -0.056 0.000 1.146 593 G CA 0.171 45.234 45.100 -0.062 0.000 0.793 593 G HN 0.481 nan 8.290 nan 0.000 0.537 594 K N 1.221 121.581 120.400 -0.066 0.000 2.219 594 K HA 0.220 4.696 4.320 0.260 0.000 0.258 594 K C -2.250 174.311 176.600 -0.065 0.000 1.008 594 K CA -1.421 54.831 56.287 -0.059 0.000 0.928 594 K CB 0.542 33.006 32.500 -0.060 0.000 0.983 594 K HN 0.054 nan 8.250 nan 0.000 0.484 595 P HA 0.067 nan 4.420 nan 0.000 0.268 595 P C -0.185 177.055 177.300 -0.099 0.000 1.205 595 P CA 0.110 63.180 63.100 -0.050 0.000 0.771 595 P CB 0.305 31.991 31.700 -0.023 0.000 0.858 596 I N 2.720 123.211 120.570 -0.133 0.000 2.587 596 I HA -0.062 4.264 4.170 0.260 0.000 0.284 596 I C 0.973 176.900 176.117 -0.317 0.000 1.134 596 I CA -0.174 60.937 61.300 -0.315 0.000 1.410 596 I CB -0.020 37.684 38.000 -0.493 0.000 1.392 596 I HN 0.228 nan 8.210 nan 0.000 0.545 597 L N 8.936 129.949 121.223 -0.350 0.000 2.270 597 L HA 0.438 4.934 4.340 0.260 0.000 0.286 597 L C -0.538 176.152 176.870 -0.300 0.000 1.059 597 L CA 0.234 54.903 54.840 -0.284 0.000 0.839 597 L CB -0.193 41.650 42.059 -0.360 0.000 1.221 597 L HN 0.229 nan 8.230 nan 0.000 0.431 598 F N 0.000 119.964 119.950 0.023 0.000 2.286 598 F HA 0.000 4.684 4.527 0.262 0.000 0.279 598 F CA 0.000 58.072 58.000 0.119 0.000 1.383 598 F CB 0.000 39.066 39.000 0.109 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574