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 1ovl_1_E DATA FIRST_RESID 334 DATA SEQUENCE RTDSLKGRRG RLPSXXXXXX XXXXXXXXXS LISALVRAHV DSNPAMTSLD DATA SEQUENCE YSRFQANPDY QMSGDDTQHI QQFYDLLTGS XEIIRGWAEK IPGFADLPKA DATA SEQUENCE DQDLLFESAF LELFVLRLAY RSNPVEGKLI FCNGVVLHRL QCVRGFGEWI DATA SEQUENCE DSIVEFSSNL QNXNIDISAF SCIAALAXVT ERHGLKEPKR VEELQNKIVN DATA SEQUENCE CLKDHVTFNN GGLNRPNYLS KLLGKLPELR TLCTQGLQRI FYLKLEDLVP DATA SEQUENCE PPAIIDKLFL DTLPF 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 334 R HA 0.000 nan 4.340 nan 0.000 0.208 334 R C 0.000 176.266 176.300 -0.056 0.000 0.893 334 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 334 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 335 T N -3.142 111.369 114.554 -0.071 0.000 3.163 335 T HA -0.037 4.315 4.350 0.003 0.000 0.260 335 T C 0.813 175.481 174.700 -0.054 0.000 1.156 335 T CA 1.123 63.187 62.100 -0.061 0.000 1.072 335 T CB 0.010 68.833 68.868 -0.076 0.000 0.937 335 T HN 0.350 nan 8.240 nan 0.000 0.528 336 D N 1.490 121.857 120.400 -0.054 0.000 2.339 336 D HA 0.139 4.780 4.640 0.003 0.000 0.217 336 D C 0.893 177.170 176.300 -0.039 0.000 1.050 336 D CA 0.014 53.984 54.000 -0.049 0.000 0.856 336 D CB 0.318 41.087 40.800 -0.052 0.000 0.922 336 D HN 0.637 nan 8.370 nan 0.000 0.518 337 S N -1.654 114.026 115.700 -0.034 0.000 2.776 337 S HA 0.348 4.820 4.470 0.003 0.000 0.306 337 S C 1.436 176.022 174.600 -0.023 0.000 1.114 337 S CA -0.772 57.411 58.200 -0.027 0.000 0.973 337 S CB 0.694 63.879 63.200 -0.025 0.000 1.250 337 S HN -0.003 nan 8.310 nan 0.000 0.549 338 L N 0.854 122.065 121.223 -0.019 0.000 2.046 338 L HA -0.085 4.257 4.340 0.003 0.000 0.208 338 L C 2.857 179.718 176.870 -0.014 0.000 1.077 338 L CA 1.668 56.499 54.840 -0.015 0.000 0.747 338 L CB -0.516 41.535 42.059 -0.013 0.000 0.896 338 L HN 0.846 nan 8.230 nan 0.000 0.432 339 K N 0.086 120.478 120.400 -0.014 0.000 2.032 339 K HA -0.183 4.138 4.320 0.003 0.000 0.209 339 K C 1.943 178.535 176.600 -0.013 0.000 1.048 339 K CA 1.675 57.955 56.287 -0.012 0.000 0.927 339 K CB -0.307 32.185 32.500 -0.013 0.000 0.712 339 K HN 0.354 nan 8.250 nan 0.000 0.441 340 G N 0.723 109.512 108.800 -0.019 0.000 2.421 340 G HA2 -0.187 3.775 3.960 0.003 0.000 0.217 340 G HA3 -0.187 3.775 3.960 0.003 0.000 0.217 340 G C 1.393 176.282 174.900 -0.019 0.000 1.143 340 G CA 0.181 45.268 45.100 -0.022 0.000 0.784 340 G HN 0.266 nan 8.290 nan 0.000 0.541 341 R N -0.575 119.914 120.500 -0.020 0.000 2.189 341 R HA 0.067 4.409 4.340 0.003 0.000 0.218 341 R C 0.538 176.831 176.300 -0.011 0.000 1.074 341 R CA 0.116 56.206 56.100 -0.018 0.000 0.991 341 R CB -0.085 30.203 30.300 -0.020 0.000 0.883 341 R HN 0.041 nan 8.270 nan 0.000 0.457 342 R N -0.266 120.229 120.500 -0.009 0.000 3.333 342 R HA -0.189 4.152 4.340 0.003 0.000 0.256 342 R C 0.768 177.065 176.300 -0.004 0.000 1.010 342 R CA 0.849 56.946 56.100 -0.005 0.000 0.680 342 R CB -2.408 27.892 30.300 -0.001 0.000 1.102 342 R HN 0.733 nan 8.270 nan 0.000 0.440 343 G N -0.931 107.865 108.800 -0.006 0.000 2.199 343 G HA2 -0.388 3.573 3.960 0.003 0.000 0.254 343 G HA3 -0.388 3.573 3.960 0.003 0.000 0.254 343 G C 0.352 175.248 174.900 -0.006 0.000 0.982 343 G CA 0.747 45.844 45.100 -0.005 0.000 0.632 343 G HN 0.476 nan 8.290 nan 0.000 0.529 344 R N -0.742 119.753 120.500 -0.008 0.000 2.608 344 R HA 0.895 5.236 4.340 0.003 0.000 0.255 344 R C 0.213 176.505 176.300 -0.013 0.000 1.086 344 R CA -0.551 55.544 56.100 -0.009 0.000 1.125 344 R CB 0.870 31.165 30.300 -0.008 0.000 1.193 344 R HN 0.219 nan 8.270 nan 0.000 0.553 345 L N 0.848 122.063 121.223 -0.014 0.000 2.371 345 L HA 0.559 4.900 4.340 0.003 0.000 0.262 345 L C -2.243 174.612 176.870 -0.024 0.000 1.006 345 L CA -2.360 52.469 54.840 -0.019 0.000 0.818 345 L CB 2.138 44.188 42.059 -0.015 0.000 1.354 345 L HN 0.366 nan 8.230 nan 0.000 0.415 346 P HA 0.158 nan 4.420 nan 0.000 0.271 346 P C -0.561 176.717 177.300 -0.036 0.000 1.233 346 P CA -0.253 62.819 63.100 -0.046 0.000 0.789 346 P CB 0.554 32.218 31.700 -0.060 0.000 0.951 364 L N 3.097 124.308 121.223 -0.021 0.000 2.093 364 L HA 0.370 4.712 4.340 0.003 0.000 0.208 364 L C 1.977 178.826 176.870 -0.034 0.000 1.085 364 L CA 1.870 56.695 54.840 -0.026 0.000 0.755 364 L CB -0.616 41.429 42.059 -0.023 0.000 0.904 364 L HN 0.643 nan 8.230 nan 0.000 0.435 365 I N -1.340 119.203 120.570 -0.045 0.000 2.353 365 I HA -0.247 3.925 4.170 0.003 0.000 0.248 365 I C 2.264 178.352 176.117 -0.048 0.000 1.119 365 I CA 1.073 62.328 61.300 -0.076 0.000 1.417 365 I CB -0.179 37.725 38.000 -0.161 0.000 1.078 365 I HN 0.233 nan 8.210 nan 0.000 0.421 366 S N 0.894 116.578 115.700 -0.027 0.000 2.356 366 S HA -0.159 4.313 4.470 0.003 0.000 0.223 366 S C 2.254 176.861 174.600 0.011 0.000 1.032 366 S CA 1.338 59.537 58.200 -0.002 0.000 1.005 366 S CB -0.329 62.873 63.200 0.004 0.000 0.867 366 S HN 0.543 nan 8.310 nan 0.000 0.449 367 A N 1.486 124.306 122.820 -0.001 0.000 1.877 367 A HA -0.045 4.277 4.320 0.003 0.000 0.216 367 A C 2.004 179.593 177.584 0.009 0.000 1.186 367 A CA 1.272 53.308 52.037 -0.002 0.000 0.620 367 A CB -0.736 18.251 19.000 -0.022 0.000 0.822 367 A HN 0.368 nan 8.150 nan 0.000 0.443 368 L N -0.451 120.773 121.223 0.002 0.000 2.127 368 L HA -0.130 4.211 4.340 0.003 0.000 0.211 368 L C 2.489 179.433 176.870 0.124 0.000 1.089 368 L CA 1.257 56.117 54.840 0.035 0.000 0.757 368 L CB -0.745 41.317 42.059 0.005 0.000 0.899 368 L HN 0.217 nan 8.230 nan 0.000 0.434 369 V N -1.004 118.965 119.914 0.091 0.000 2.407 369 V HA -0.197 3.925 4.120 0.003 0.000 0.245 369 V C 2.685 178.890 176.094 0.185 0.000 1.041 369 V CA 1.431 63.814 62.300 0.138 0.000 1.040 369 V CB -0.498 31.373 31.823 0.079 0.000 0.671 369 V HN 0.412 nan 8.190 nan 0.000 0.455 370 R N 0.501 121.075 120.500 0.123 0.000 2.073 370 R HA -0.168 4.173 4.340 0.003 0.000 0.234 370 R C 2.340 178.728 176.300 0.148 0.000 1.134 370 R CA 1.732 57.899 56.100 0.111 0.000 0.952 370 R CB -0.528 29.811 30.300 0.065 0.000 0.850 370 R HN 0.457 nan 8.270 nan 0.000 0.433 371 A N 0.019 122.933 122.820 0.155 0.000 1.917 371 A HA -0.283 4.039 4.320 0.003 0.000 0.219 371 A C 1.989 179.827 177.584 0.422 0.000 1.182 371 A CA 2.095 54.261 52.037 0.215 0.000 0.633 371 A CB -0.915 18.124 19.000 0.065 0.000 0.819 371 A HN 0.693 nan 8.150 nan 0.000 0.448 372 H N -0.754 118.518 119.070 0.337 0.000 2.333 372 H HA -0.028 4.530 4.556 0.003 0.000 0.302 372 H C 1.826 177.253 175.328 0.165 0.000 1.075 372 H CA 1.884 58.095 56.048 0.270 0.000 1.348 372 H CB -0.124 29.785 29.762 0.245 0.000 1.393 372 H HN 0.122 nan 8.280 nan 0.000 0.509 373 V N 0.829 120.844 119.914 0.168 0.000 2.343 373 V HA -0.220 3.902 4.120 0.003 0.000 0.247 373 V C 1.825 177.931 176.094 0.019 0.000 1.051 373 V CA 2.081 64.427 62.300 0.077 0.000 1.036 373 V CB -0.400 31.498 31.823 0.125 0.000 0.654 373 V HN 0.502 nan 8.190 nan 0.000 0.451 374 D N 0.506 120.942 120.400 0.059 0.000 2.178 374 D HA -0.079 4.562 4.640 0.003 0.000 0.202 374 D C 2.115 178.439 176.300 0.040 0.000 0.974 374 D CA 1.645 55.676 54.000 0.052 0.000 0.841 374 D CB -0.119 40.724 40.800 0.072 0.000 0.953 374 D HN 0.621 nan 8.370 nan 0.000 0.478 375 S N -0.889 114.833 115.700 0.036 0.000 2.622 375 S HA 0.197 4.669 4.470 0.003 0.000 0.236 375 S C 0.200 174.755 174.600 -0.076 0.000 0.956 375 S CA -0.671 57.545 58.200 0.026 0.000 0.971 375 S CB -0.121 63.152 63.200 0.122 0.000 0.782 375 S HN -0.042 nan 8.310 nan 0.000 0.468 376 N N 2.405 121.031 118.700 -0.123 0.000 2.225 376 N HA 0.522 5.264 4.740 0.003 0.000 0.298 376 N C -3.047 172.417 175.510 -0.076 0.000 1.076 376 N CA -1.556 51.403 53.050 -0.151 0.000 0.792 376 N CB 1.804 40.114 38.487 -0.295 0.000 1.498 376 N HN 0.089 nan 8.380 nan 0.000 0.474 377 P HA 0.126 nan 4.420 nan 0.000 0.271 377 P C -0.985 176.295 177.300 -0.032 0.000 1.220 377 P CA -0.274 62.807 63.100 -0.031 0.000 0.768 377 P CB 0.561 32.244 31.700 -0.028 0.000 0.848 378 A N 5.258 128.070 122.820 -0.014 0.000 2.545 378 A HA 0.059 4.381 4.320 0.003 0.000 0.253 378 A C 1.522 179.100 177.584 -0.011 0.000 1.074 378 A CA -0.109 51.923 52.037 -0.008 0.000 0.760 378 A CB -0.370 18.633 19.000 0.004 0.000 1.005 378 A HN 0.498 nan 8.150 nan 0.000 0.506 379 M N 3.020 122.608 119.600 -0.019 0.000 2.800 379 M HA -0.059 4.422 4.480 0.003 0.000 0.235 379 M C 1.397 177.701 176.300 0.007 0.000 1.057 379 M CA 1.628 56.916 55.300 -0.020 0.000 1.066 379 M CB -1.722 30.855 32.600 -0.038 0.000 1.558 379 M HN 0.922 nan 8.290 nan 0.000 0.551 380 T N -5.600 108.961 114.554 0.012 0.000 3.043 380 T HA 0.226 4.577 4.350 0.003 0.000 0.272 380 T C 0.972 175.692 174.700 0.033 0.000 0.990 380 T CA -0.189 61.925 62.100 0.022 0.000 0.897 380 T CB 0.145 69.019 68.868 0.010 0.000 1.111 380 T HN 0.125 nan 8.240 nan 0.000 0.529 381 S N 1.288 117.007 115.700 0.032 0.000 2.741 381 S HA 0.451 4.923 4.470 0.003 0.000 0.247 381 S C 0.276 174.901 174.600 0.041 0.000 1.050 381 S CA -0.593 57.628 58.200 0.035 0.000 1.025 381 S CB -0.054 63.160 63.200 0.022 0.000 0.897 381 S HN 0.450 nan 8.310 nan 0.000 0.508 382 L N 1.997 123.256 121.223 0.061 0.000 2.461 382 L HA 0.256 4.597 4.340 0.003 0.000 0.272 382 L C 0.310 177.218 176.870 0.062 0.000 1.197 382 L CA -0.114 54.736 54.840 0.016 0.000 0.836 382 L CB 0.275 42.330 42.059 -0.006 0.000 1.105 382 L HN 0.100 nan 8.230 nan 0.000 0.477 383 D N 1.371 121.747 120.400 -0.041 0.000 2.473 383 D HA 0.146 4.788 4.640 0.003 0.000 0.226 383 D C -0.118 176.169 176.300 -0.022 0.000 1.089 383 D CA -0.277 53.739 54.000 0.026 0.000 0.883 383 D CB 0.496 41.310 40.800 0.023 0.000 1.029 383 D HN 0.252 nan 8.370 nan 0.000 0.517 384 Y N 1.330 121.650 120.300 0.034 0.000 2.470 384 Y HA 0.018 4.569 4.550 0.003 0.000 0.284 384 Y C 2.428 178.404 175.900 0.127 0.000 1.188 384 Y CA 0.078 58.222 58.100 0.074 0.000 1.269 384 Y CB 0.018 38.491 38.460 0.021 0.000 1.094 384 Y HN 0.389 nan 8.280 nan 0.000 0.518 385 S N 0.568 116.389 115.700 0.203 0.000 2.383 385 S HA -0.215 4.256 4.470 0.003 0.000 0.229 385 S C 1.633 176.314 174.600 0.135 0.000 1.030 385 S CA 1.173 59.459 58.200 0.144 0.000 1.002 385 S CB -0.174 63.080 63.200 0.090 0.000 0.829 385 S HN 0.501 nan 8.310 nan 0.000 0.467 386 R N -0.349 120.238 120.500 0.145 0.000 2.507 386 R HA 0.327 4.669 4.340 0.003 0.000 0.298 386 R C -0.710 175.695 176.300 0.176 0.000 0.999 386 R CA -0.381 55.791 56.100 0.120 0.000 1.082 386 R CB -0.012 30.332 30.300 0.072 0.000 1.246 386 R HN 0.446 nan 8.270 nan 0.000 0.553 387 F N 2.729 122.739 119.950 0.099 0.000 2.468 387 F HA 0.116 4.644 4.527 0.003 0.000 0.356 387 F C -0.030 175.843 175.800 0.121 0.000 1.167 387 F CA -0.463 57.615 58.000 0.131 0.000 1.135 387 F CB 0.393 39.513 39.000 0.200 0.000 1.197 387 F HN -0.134 nan 8.300 nan 0.000 0.569 388 Q N 5.203 124.787 119.800 -0.360 0.000 2.381 388 Q HA 0.541 4.882 4.340 0.003 0.000 0.263 388 Q C -0.075 175.601 176.000 -0.539 0.000 1.030 388 Q CA -0.106 55.498 55.803 -0.333 0.000 0.772 388 Q CB 1.591 30.275 28.738 -0.089 0.000 1.232 388 Q HN 0.714 nan 8.270 nan 0.000 0.476 389 A N 4.044 126.435 122.820 -0.716 0.000 2.238 389 A HA 0.114 4.436 4.320 0.003 0.000 0.210 389 A C 0.672 177.973 177.584 -0.472 0.000 1.179 389 A CA -0.140 51.379 52.037 -0.864 0.000 0.827 389 A CB -0.020 18.494 19.000 -0.809 0.000 0.856 389 A HN 0.645 nan 8.150 nan 0.000 0.488 390 N N 1.024 119.589 118.700 -0.225 0.000 2.416 390 N HA 0.112 4.854 4.740 0.003 0.000 0.265 390 N C -2.002 173.430 175.510 -0.129 0.000 1.195 390 N CA -1.514 51.467 53.050 -0.114 0.000 0.943 390 N CB 1.196 39.730 38.487 0.077 0.000 1.115 390 N HN -0.031 nan 8.380 nan 0.000 0.481 391 P HA -0.111 nan 4.420 nan 0.000 0.216 391 P C 0.366 177.593 177.300 -0.122 0.000 1.150 391 P CA 1.175 64.208 63.100 -0.112 0.000 0.843 391 P CB 0.397 32.039 31.700 -0.097 0.000 0.787 392 D N -2.196 118.076 120.400 -0.214 0.000 2.149 392 D HA -0.110 4.532 4.640 0.003 0.000 0.201 392 D C 0.860 177.013 176.300 -0.244 0.000 0.972 392 D CA 1.085 54.913 54.000 -0.286 0.000 0.835 392 D CB -0.756 39.761 40.800 -0.471 0.000 0.966 392 D HN 0.259 nan 8.370 nan 0.000 0.476 393 Y N 1.352 121.627 120.300 -0.042 0.000 2.627 393 Y HA 0.145 4.697 4.550 0.003 0.000 0.339 393 Y C 0.492 176.380 175.900 -0.019 0.000 1.137 393 Y CA -0.246 57.836 58.100 -0.030 0.000 1.361 393 Y CB -0.685 37.752 38.460 -0.039 0.000 1.180 393 Y HN -0.201 nan 8.280 nan 0.000 0.512 394 Q N 1.658 121.513 119.800 0.092 0.000 2.452 394 Q HA 0.144 4.485 4.340 0.003 0.000 0.230 394 Q C 0.379 176.436 176.000 0.096 0.000 1.180 394 Q CA -0.488 55.362 55.803 0.077 0.000 0.914 394 Q CB -0.077 28.672 28.738 0.019 0.000 1.408 394 Q HN 0.559 nan 8.270 nan 0.000 0.520 395 M N -0.433 119.246 119.600 0.131 0.000 2.166 395 M HA -0.143 4.338 4.480 0.003 0.000 0.425 395 M C 0.257 176.621 176.300 0.106 0.000 1.230 395 M CA 0.550 55.924 55.300 0.123 0.000 0.740 395 M CB -0.126 32.553 32.600 0.131 0.000 1.892 395 M HN 0.314 nan 8.290 nan 0.000 0.526 396 S N 4.555 120.302 115.700 0.080 0.000 3.452 396 S HA 0.321 4.792 4.470 0.003 0.000 0.410 396 S C 1.317 175.953 174.600 0.060 0.000 1.076 396 S CA 0.777 59.011 58.200 0.058 0.000 1.538 396 S CB -1.579 61.651 63.200 0.048 0.000 1.006 396 S HN 1.777 nan 8.310 nan 0.000 0.576 397 G N 4.189 113.014 108.800 0.041 0.000 2.616 397 G HA2 -0.368 3.594 3.960 0.003 0.000 0.361 397 G HA3 -0.368 3.594 3.960 0.003 0.000 0.361 397 G C 0.009 174.952 174.900 0.072 0.000 1.361 397 G CA 0.662 45.781 45.100 0.032 0.000 0.969 397 G HN 1.491 nan 8.290 nan 0.000 0.528 398 D N -0.628 119.810 120.400 0.064 0.000 3.293 398 D HA -0.127 4.514 4.640 0.003 0.000 0.252 398 D C 0.963 177.341 176.300 0.130 0.000 1.073 398 D CA 1.455 55.507 54.000 0.087 0.000 0.957 398 D CB -1.333 39.524 40.800 0.095 0.000 0.987 398 D HN 0.675 nan 8.370 nan 0.000 0.422 399 D N -0.324 120.124 120.400 0.081 0.000 2.149 399 D HA -0.184 4.457 4.640 0.003 0.000 0.198 399 D C 1.811 178.180 176.300 0.115 0.000 0.990 399 D CA 1.873 55.920 54.000 0.078 0.000 0.839 399 D CB -0.409 40.415 40.800 0.040 0.000 0.948 399 D HN 0.409 nan 8.370 nan 0.000 0.460 400 T N -0.676 113.933 114.554 0.091 0.000 2.665 400 T HA -0.378 3.973 4.350 0.003 0.000 0.268 400 T C 1.913 176.660 174.700 0.078 0.000 1.035 400 T CA 2.251 64.398 62.100 0.078 0.000 1.151 400 T CB -0.514 68.392 68.868 0.064 0.000 0.862 400 T HN 0.373 nan 8.240 nan 0.000 0.438 401 Q N -0.934 118.918 119.800 0.087 0.000 2.014 401 Q HA -0.248 4.094 4.340 0.003 0.000 0.207 401 Q C 2.208 178.199 176.000 -0.016 0.000 0.993 401 Q CA 2.471 58.286 55.803 0.020 0.000 0.850 401 Q CB -0.313 28.411 28.738 -0.023 0.000 0.916 401 Q HN 0.794 nan 8.270 nan 0.000 0.417 402 H N -0.005 119.078 119.070 0.022 0.000 2.387 402 H HA -0.097 4.460 4.556 0.003 0.000 0.299 402 H C 1.953 177.283 175.328 0.003 0.000 1.099 402 H CA 1.762 57.828 56.048 0.030 0.000 1.315 402 H CB -0.115 29.669 29.762 0.036 0.000 1.380 402 H HN 0.302 nan 8.280 nan 0.000 0.513 403 I N 0.055 120.668 120.570 0.072 0.000 2.252 403 I HA -0.244 3.928 4.170 0.003 0.000 0.245 403 I C 2.304 178.264 176.117 -0.262 0.000 1.102 403 I CA 0.972 62.208 61.300 -0.108 0.000 1.385 403 I CB -0.154 37.782 38.000 -0.106 0.000 1.064 403 I HN 0.271 nan 8.210 nan 0.000 0.414 404 Q N 0.473 120.225 119.800 -0.080 0.000 2.124 404 Q HA -0.260 4.082 4.340 0.003 0.000 0.202 404 Q C 2.072 178.075 176.000 0.006 0.000 0.977 404 Q CA 1.554 57.367 55.803 0.017 0.000 0.850 404 Q CB -0.269 28.513 28.738 0.073 0.000 0.901 404 Q HN 0.572 nan 8.270 nan 0.000 0.429 405 Q N -0.649 119.148 119.800 -0.005 0.000 2.084 405 Q HA -0.181 4.161 4.340 0.003 0.000 0.202 405 Q C 1.935 177.952 176.000 0.029 0.000 0.978 405 Q CA 1.307 57.114 55.803 0.006 0.000 0.844 405 Q CB -0.243 28.492 28.738 -0.005 0.000 0.898 405 Q HN 0.302 nan 8.270 nan 0.000 0.426 406 F N 0.447 120.292 119.950 -0.176 0.000 2.095 406 F HA -0.276 4.253 4.527 0.002 0.000 0.298 406 F C 1.518 177.187 175.800 -0.217 0.000 1.104 406 F CA 1.559 59.363 58.000 -0.327 0.000 1.232 406 F CB -0.708 38.000 39.000 -0.487 0.000 0.987 406 F HN 0.154 nan 8.300 nan 0.000 0.475 407 Y N 0.924 121.076 120.300 -0.246 0.000 2.181 407 Y HA -0.194 4.358 4.550 0.003 0.000 0.288 407 Y C 2.533 178.297 175.900 -0.228 0.000 1.146 407 Y CA 1.264 59.166 58.100 -0.331 0.000 1.164 407 Y CB -1.412 36.962 38.460 -0.143 0.000 0.982 407 Y HN 0.129 nan 8.280 nan 0.000 0.515 408 D N -0.167 120.253 120.400 0.033 0.000 2.117 408 D HA -0.134 4.508 4.640 0.003 0.000 0.198 408 D C 2.359 178.665 176.300 0.012 0.000 0.982 408 D CA 0.955 54.966 54.000 0.018 0.000 0.828 408 D CB -0.442 40.371 40.800 0.021 0.000 0.967 408 D HN 0.291 nan 8.370 nan 0.000 0.464 409 L N 0.319 121.535 121.223 -0.011 0.000 2.083 409 L HA -0.147 4.194 4.340 0.003 0.000 0.209 409 L C 2.528 179.522 176.870 0.208 0.000 1.083 409 L CA 0.586 55.473 54.840 0.078 0.000 0.752 409 L CB -0.259 41.815 42.059 0.025 0.000 0.899 409 L HN 0.045 nan 8.230 nan 0.000 0.433 410 L N -0.740 120.448 121.223 -0.059 0.000 1.988 410 L HA -0.187 4.155 4.340 0.003 0.000 0.207 410 L C 2.876 179.795 176.870 0.081 0.000 1.071 410 L CA 1.983 56.737 54.840 -0.144 0.000 0.744 410 L CB -0.952 40.875 42.059 -0.386 0.000 0.893 410 L HN 0.418 nan 8.230 nan 0.000 0.433 411 T N -2.897 111.644 114.554 -0.022 0.000 2.746 411 T HA -0.132 4.220 4.350 0.003 0.000 0.267 411 T C 1.880 176.614 174.700 0.057 0.000 1.039 411 T CA 1.055 63.132 62.100 -0.037 0.000 1.142 411 T CB -1.098 67.739 68.868 -0.052 0.000 0.866 411 T HN 0.398 nan 8.240 nan 0.000 0.444 412 G N 0.960 109.822 108.800 0.104 0.000 2.535 412 G HA2 0.126 4.088 3.960 0.003 0.000 0.218 412 G HA3 0.126 4.088 3.960 0.003 0.000 0.218 412 G C 0.679 175.706 174.900 0.212 0.000 1.122 412 G CA 0.443 45.623 45.100 0.134 0.000 0.769 412 G HN 0.590 nan 8.290 nan 0.000 0.549 416 I N 2.126 122.818 120.570 0.204 0.000 2.142 416 I HA -0.197 3.975 4.170 0.003 0.000 0.240 416 I C 2.487 178.763 176.117 0.265 0.000 1.078 416 I CA 1.484 62.902 61.300 0.197 0.000 1.343 416 I CB -0.880 37.227 38.000 0.178 0.000 1.046 416 I HN 0.275 nan 8.210 nan 0.000 0.405 417 I N 0.152 120.944 120.570 0.370 0.000 2.454 417 I HA -0.263 3.909 4.170 0.003 0.000 0.254 417 I C 2.766 179.226 176.117 0.572 0.000 1.156 417 I CA 0.886 62.473 61.300 0.479 0.000 1.433 417 I CB -0.426 37.901 38.000 0.546 0.000 1.082 417 I HN 0.249 nan 8.210 nan 0.000 0.432 418 R N 1.200 121.909 120.500 0.348 0.000 2.092 418 R HA -0.114 4.228 4.340 0.003 0.000 0.231 418 R C 2.323 178.606 176.300 -0.027 0.000 1.119 418 R CA 1.469 57.473 56.100 -0.159 0.000 0.970 418 R CB -0.404 29.642 30.300 -0.424 0.000 0.864 418 R HN 0.390 nan 8.270 nan 0.000 0.440 419 G N 0.457 109.307 108.800 0.083 0.000 2.459 419 G HA2 -0.337 3.625 3.960 0.003 0.000 0.217 419 G HA3 -0.337 3.625 3.960 0.003 0.000 0.217 419 G C 1.178 176.138 174.900 0.100 0.000 1.183 419 G CA 0.775 45.919 45.100 0.072 0.000 0.776 419 G HN 0.627 nan 8.290 nan 0.000 0.552 420 W N 2.051 123.353 121.300 0.004 0.000 2.304 420 W HA -0.113 4.548 4.660 0.002 0.000 0.315 420 W C 2.659 179.141 176.519 -0.061 0.000 1.233 420 W CA 2.723 60.066 57.345 -0.003 0.000 1.261 420 W CB -0.393 29.085 29.460 0.031 0.000 1.150 420 W HN 0.276 nan 8.180 nan 0.000 0.494 421 A N 0.475 123.165 122.820 -0.215 0.000 1.978 421 A HA -0.260 4.061 4.320 0.003 0.000 0.220 421 A C 1.790 178.975 177.584 -0.665 0.000 1.170 421 A CA 1.977 53.540 52.037 -0.789 0.000 0.636 421 A CB -0.894 17.905 19.000 -0.335 0.000 0.810 421 A HN 0.600 nan 8.150 nan 0.000 0.448 422 E N -0.610 119.430 120.200 -0.266 0.000 2.427 422 E HA -0.058 4.294 4.350 0.003 0.000 0.196 422 E C 0.873 177.403 176.600 -0.117 0.000 1.028 422 E CA 0.415 56.767 56.400 -0.080 0.000 0.864 422 E CB 0.062 29.746 29.700 -0.026 0.000 0.813 422 E HN 0.309 nan 8.360 nan 0.000 0.514 423 K N 0.558 120.815 120.400 -0.239 0.000 2.387 423 K HA 0.192 4.514 4.320 0.003 0.000 0.198 423 K C 0.335 176.784 176.600 -0.251 0.000 1.022 423 K CA 0.001 56.175 56.287 -0.189 0.000 1.128 423 K CB 0.437 32.854 32.500 -0.138 0.000 0.853 423 K HN 0.153 nan 8.250 nan 0.000 0.523 424 I N 3.775 124.123 120.570 -0.370 0.000 2.322 424 I HA 0.089 4.261 4.170 0.003 0.000 0.292 424 I C -2.210 173.839 176.117 -0.113 0.000 1.060 424 I CA -2.074 59.025 61.300 -0.334 0.000 1.309 424 I CB 0.572 38.236 38.000 -0.560 0.000 1.415 424 I HN -0.273 nan 8.210 nan 0.000 0.492 425 P HA -0.033 nan 4.420 nan 0.000 0.261 425 P C 0.929 178.234 177.300 0.008 0.000 1.173 425 P CA 0.860 63.944 63.100 -0.026 0.000 0.760 425 P CB 0.560 32.242 31.700 -0.031 0.000 0.783 426 G N 2.285 111.098 108.800 0.021 0.000 2.253 426 G HA2 -0.387 3.574 3.960 0.003 0.000 0.251 426 G HA3 -0.387 3.574 3.960 0.003 0.000 0.251 426 G C 0.898 175.834 174.900 0.060 0.000 0.998 426 G CA 0.238 45.355 45.100 0.027 0.000 0.621 426 G HN 0.489 nan 8.290 nan 0.000 0.524 427 F N 2.233 122.135 119.950 -0.081 0.000 2.102 427 F HA 0.235 4.763 4.527 0.002 0.000 0.298 427 F C 2.781 178.544 175.800 -0.062 0.000 1.105 427 F CA 2.465 60.417 58.000 -0.080 0.000 1.239 427 F CB -0.586 38.339 39.000 -0.124 0.000 0.991 427 F HN 0.364 nan 8.300 nan 0.000 0.474 428 A N -0.041 122.769 122.820 -0.016 0.000 1.940 428 A HA -0.219 4.103 4.320 0.003 0.000 0.219 428 A C 1.927 179.430 177.584 -0.136 0.000 1.176 428 A CA 1.946 53.923 52.037 -0.100 0.000 0.631 428 A CB -1.046 17.939 19.000 -0.025 0.000 0.814 428 A HN 0.455 nan 8.150 nan 0.000 0.446 429 D N -0.104 120.240 120.400 -0.094 0.000 2.311 429 D HA -0.053 4.588 4.640 0.003 0.000 0.212 429 D C 0.671 176.901 176.300 -0.116 0.000 0.972 429 D CA 0.477 54.427 54.000 -0.084 0.000 0.887 429 D CB -0.307 40.461 40.800 -0.053 0.000 0.915 429 D HN 0.427 nan 8.370 nan 0.000 0.497 430 L N 1.186 122.296 121.223 -0.188 0.000 2.439 430 L HA 0.163 4.504 4.340 0.003 0.000 0.269 430 L C -2.039 174.715 176.870 -0.193 0.000 1.179 430 L CA -1.749 52.966 54.840 -0.209 0.000 0.828 430 L CB 0.083 41.941 42.059 -0.335 0.000 1.106 430 L HN -0.319 nan 8.230 nan 0.000 0.467 431 P HA -0.040 nan 4.420 nan 0.000 0.264 431 P C 0.054 177.278 177.300 -0.127 0.000 1.193 431 P CA -0.020 63.016 63.100 -0.107 0.000 0.763 431 P CB 0.607 32.263 31.700 -0.075 0.000 0.810 432 K N 5.328 125.665 120.400 -0.106 0.000 2.107 432 K HA -0.276 4.046 4.320 0.003 0.000 0.211 432 K C 1.775 178.333 176.600 -0.071 0.000 1.049 432 K CA 2.409 58.638 56.287 -0.097 0.000 0.927 432 K CB -1.131 31.332 32.500 -0.062 0.000 0.714 432 K HN 0.434 nan 8.250 nan 0.000 0.452 433 A N 0.737 123.527 122.820 -0.051 0.000 1.908 433 A HA -0.196 4.125 4.320 0.003 0.000 0.218 433 A C 1.825 179.396 177.584 -0.021 0.000 1.181 433 A CA 2.155 54.177 52.037 -0.025 0.000 0.627 433 A CB -0.742 18.246 19.000 -0.020 0.000 0.818 433 A HN 0.479 nan 8.150 nan 0.000 0.445 434 D N -0.620 119.749 120.400 -0.051 0.000 2.183 434 D HA -0.098 4.544 4.640 0.003 0.000 0.203 434 D C 2.202 178.471 176.300 -0.051 0.000 0.969 434 D CA 1.124 55.098 54.000 -0.044 0.000 0.842 434 D CB -0.403 40.355 40.800 -0.070 0.000 0.957 434 D HN 0.619 nan 8.370 nan 0.000 0.484 435 Q N 0.435 120.139 119.800 -0.160 0.000 2.061 435 Q HA -0.140 4.202 4.340 0.003 0.000 0.204 435 Q C 1.548 177.633 176.000 0.142 0.000 0.984 435 Q CA 1.108 56.779 55.803 -0.219 0.000 0.846 435 Q CB 0.032 28.547 28.738 -0.372 0.000 0.902 435 Q HN 0.361 nan 8.270 nan 0.000 0.421 436 D N 0.753 121.214 120.400 0.102 0.000 2.117 436 D HA -0.144 4.498 4.640 0.003 0.000 0.198 436 D C 1.981 178.406 176.300 0.207 0.000 0.982 436 D CA 0.732 54.844 54.000 0.185 0.000 0.828 436 D CB -0.143 40.719 40.800 0.103 0.000 0.967 436 D HN 0.194 nan 8.370 nan 0.000 0.464 437 L N 0.733 122.033 121.223 0.127 0.000 2.017 437 L HA -0.159 4.183 4.340 0.003 0.000 0.208 437 L C 2.513 179.466 176.870 0.139 0.000 1.073 437 L CA 0.921 55.823 54.840 0.104 0.000 0.745 437 L CB -0.164 41.933 42.059 0.064 0.000 0.894 437 L HN 0.019 nan 8.230 nan 0.000 0.432 438 L N -1.395 119.942 121.223 0.191 0.000 2.056 438 L HA -0.259 4.082 4.340 0.003 0.000 0.207 438 L C 2.478 179.525 176.870 0.293 0.000 1.078 438 L CA 1.222 56.205 54.840 0.238 0.000 0.749 438 L CB -0.588 41.665 42.059 0.323 0.000 0.901 438 L HN 0.267 nan 8.230 nan 0.000 0.433 439 F N 1.263 121.367 119.950 0.256 0.000 2.113 439 F HA -0.193 4.335 4.527 0.002 0.000 0.297 439 F C 2.398 178.330 175.800 0.221 0.000 1.103 439 F CA 1.669 59.824 58.000 0.257 0.000 1.248 439 F CB -0.217 38.946 39.000 0.273 0.000 0.999 439 F HN 0.043 nan 8.300 nan 0.000 0.475 440 E N -0.462 119.740 120.200 0.003 0.000 2.153 440 E HA -0.159 4.193 4.350 0.003 0.000 0.194 440 E C 2.274 178.824 176.600 -0.083 0.000 0.988 440 E CA 1.341 57.672 56.400 -0.116 0.000 0.811 440 E CB -0.303 29.412 29.700 0.026 0.000 0.746 440 E HN 0.318 nan 8.360 nan 0.000 0.466 441 S N 0.255 115.945 115.700 -0.017 0.000 2.428 441 S HA -0.029 4.442 4.470 0.003 0.000 0.230 441 S C 1.856 176.443 174.600 -0.023 0.000 1.014 441 S CA 0.890 59.079 58.200 -0.019 0.000 0.957 441 S CB 0.166 63.377 63.200 0.018 0.000 0.784 441 S HN 0.358 nan 8.310 nan 0.000 0.499 442 A N -0.126 122.684 122.820 -0.017 0.000 2.252 442 A HA 0.337 4.659 4.320 0.003 0.000 0.213 442 A C 1.477 179.021 177.584 -0.068 0.000 1.188 442 A CA -0.280 51.748 52.037 -0.014 0.000 0.863 442 A CB -0.533 18.500 19.000 0.054 0.000 0.893 442 A HN 0.417 nan 8.150 nan 0.000 0.495 443 F N 0.952 120.738 119.950 -0.273 0.000 2.063 443 F HA -0.294 4.234 4.527 0.003 0.000 0.298 443 F C 1.807 177.581 175.800 -0.044 0.000 1.105 443 F CA 2.237 60.071 58.000 -0.277 0.000 1.215 443 F CB -0.211 38.511 39.000 -0.463 0.000 0.972 443 F HN 0.224 nan 8.300 nan 0.000 0.483 444 L N 0.091 121.190 121.223 -0.206 0.000 2.017 444 L HA -0.231 4.110 4.340 0.003 0.000 0.208 444 L C 2.377 179.210 176.870 -0.063 0.000 1.073 444 L CA 2.226 56.973 54.840 -0.156 0.000 0.745 444 L CB -0.666 41.410 42.059 0.027 0.000 0.894 444 L HN 0.290 nan 8.230 nan 0.000 0.432 445 E N -0.140 120.028 120.200 -0.053 0.000 2.085 445 E HA -0.265 4.086 4.350 0.003 0.000 0.194 445 E C 2.265 178.823 176.600 -0.071 0.000 0.994 445 E CA 1.213 57.592 56.400 -0.035 0.000 0.801 445 E CB -0.163 29.513 29.700 -0.040 0.000 0.743 445 E HN 0.483 nan 8.360 nan 0.000 0.453 446 L N 0.103 121.243 121.223 -0.139 0.000 2.083 446 L HA -0.160 4.181 4.340 0.003 0.000 0.209 446 L C 2.400 179.149 176.870 -0.201 0.000 1.083 446 L CA 0.839 55.562 54.840 -0.196 0.000 0.752 446 L CB -0.316 41.618 42.059 -0.208 0.000 0.899 446 L HN 0.154 nan 8.230 nan 0.000 0.433 447 F N 0.008 119.704 119.950 -0.424 0.000 2.146 447 F HA -0.162 4.366 4.527 0.002 0.000 0.298 447 F C 2.170 177.892 175.800 -0.130 0.000 1.096 447 F CA 1.443 59.239 58.000 -0.339 0.000 1.275 447 F CB -0.241 38.436 39.000 -0.539 0.000 1.008 447 F HN -0.263 nan 8.300 nan 0.000 0.480 448 V N 0.407 120.402 119.914 0.135 0.000 2.379 448 V HA -0.221 3.900 4.120 0.003 0.000 0.245 448 V C 2.326 178.406 176.094 -0.023 0.000 1.044 448 V CA 1.513 63.837 62.300 0.041 0.000 1.036 448 V CB -0.686 31.202 31.823 0.107 0.000 0.664 448 V HN 0.432 nan 8.190 nan 0.000 0.453 449 L N 0.488 121.723 121.223 0.019 0.000 2.012 449 L HA -0.168 4.174 4.340 0.003 0.000 0.210 449 L C 2.559 179.555 176.870 0.211 0.000 1.073 449 L CA 2.006 56.947 54.840 0.169 0.000 0.748 449 L CB -0.643 41.467 42.059 0.086 0.000 0.891 449 L HN 0.181 nan 8.230 nan 0.000 0.431 450 R N -1.109 119.430 120.500 0.066 0.000 2.092 450 R HA -0.129 4.213 4.340 0.003 0.000 0.231 450 R C 2.139 178.382 176.300 -0.095 0.000 1.119 450 R CA 1.452 57.589 56.100 0.063 0.000 0.970 450 R CB -0.603 29.640 30.300 -0.095 0.000 0.864 450 R HN 0.358 nan 8.270 nan 0.000 0.440 451 L N 0.550 121.616 121.223 -0.262 0.000 2.056 451 L HA -0.015 4.326 4.340 0.003 0.000 0.207 451 L C 2.176 178.893 176.870 -0.255 0.000 1.078 451 L CA 1.935 56.532 54.840 -0.405 0.000 0.749 451 L CB -0.622 41.062 42.059 -0.624 0.000 0.901 451 L HN 0.110 nan 8.230 nan 0.000 0.433 452 A N -1.451 121.313 122.820 -0.092 0.000 1.933 452 A HA -0.266 4.056 4.320 0.003 0.000 0.218 452 A C 2.275 179.851 177.584 -0.013 0.000 1.175 452 A CA 1.797 53.836 52.037 0.004 0.000 0.628 452 A CB -1.120 18.043 19.000 0.272 0.000 0.814 452 A HN 0.648 nan 8.150 nan 0.000 0.444 453 Y N 1.091 121.296 120.300 -0.159 0.000 2.220 453 Y HA -0.147 4.405 4.550 0.003 0.000 0.291 453 Y C 2.488 178.196 175.900 -0.320 0.000 1.129 453 Y CA 1.943 59.850 58.100 -0.322 0.000 1.161 453 Y CB -0.171 37.843 38.460 -0.743 0.000 0.997 453 Y HN 0.445 nan 8.280 nan 0.000 0.522 454 R N -0.376 119.974 120.500 -0.251 0.000 2.246 454 R HA 0.164 4.506 4.340 0.003 0.000 0.199 454 R C 0.888 177.016 176.300 -0.286 0.000 0.984 454 R CA 0.527 56.442 56.100 -0.308 0.000 1.015 454 R CB -0.422 29.754 30.300 -0.206 0.000 0.930 454 R HN 0.067 nan 8.270 nan 0.000 0.475 455 S N 1.117 116.652 115.700 -0.275 0.000 2.617 455 S HA 0.045 4.517 4.470 0.003 0.000 0.255 455 S C -0.027 174.442 174.600 -0.218 0.000 1.318 455 S CA -0.462 57.581 58.200 -0.262 0.000 0.978 455 S CB 0.547 63.576 63.200 -0.284 0.000 0.961 455 S HN 0.328 nan 8.310 nan 0.000 0.582 456 N N 1.552 120.144 118.700 -0.181 0.000 2.746 456 N HA 0.259 5.001 4.740 0.003 0.000 0.250 456 N C -1.991 173.451 175.510 -0.112 0.000 1.146 456 N CA -2.074 50.895 53.050 -0.136 0.000 0.828 456 N CB 1.185 39.609 38.487 -0.104 0.000 1.158 456 N HN 0.201 nan 8.380 nan 0.000 0.519 457 P HA -0.149 nan 4.420 nan 0.000 0.216 457 P C 1.401 178.661 177.300 -0.066 0.000 1.153 457 P CA 0.871 63.912 63.100 -0.098 0.000 0.858 457 P CB 0.622 32.265 31.700 -0.095 0.000 0.789 458 V N 0.715 120.598 119.914 -0.052 0.000 2.490 458 V HA -0.175 3.947 4.120 0.003 0.000 0.250 458 V C 2.219 178.316 176.094 0.005 0.000 1.061 458 V CA 1.865 64.150 62.300 -0.025 0.000 1.064 458 V CB -1.179 30.629 31.823 -0.025 0.000 0.670 458 V HN 0.198 nan 8.190 nan 0.000 0.461 459 E N -0.660 119.548 120.200 0.014 0.000 2.474 459 E HA 0.258 4.610 4.350 0.003 0.000 0.195 459 E C 1.500 178.173 176.600 0.120 0.000 1.039 459 E CA 0.480 56.932 56.400 0.086 0.000 0.881 459 E CB 0.457 30.213 29.700 0.093 0.000 0.970 459 E HN 0.601 nan 8.360 nan 0.000 0.486 460 G N 2.582 111.371 108.800 -0.020 0.000 2.198 460 G HA2 -0.322 3.639 3.960 0.003 0.000 0.260 460 G HA3 -0.322 3.639 3.960 0.003 0.000 0.260 460 G C -0.096 174.685 174.900 -0.197 0.000 1.025 460 G CA 0.237 45.216 45.100 -0.201 0.000 0.769 460 G HN 0.130 nan 8.290 nan 0.000 0.507 461 K N 0.293 120.669 120.400 -0.039 0.000 2.253 461 K HA 0.472 4.794 4.320 0.003 0.000 0.277 461 K C 0.088 176.609 176.600 -0.132 0.000 1.053 461 K CA -0.751 55.537 56.287 0.002 0.000 0.892 461 K CB 1.197 33.662 32.500 -0.058 0.000 1.102 461 K HN 0.023 nan 8.250 nan 0.000 0.469 462 L N 5.523 126.672 121.223 -0.122 0.000 2.264 462 L HA 0.449 4.790 4.340 0.003 0.000 0.289 462 L C 0.020 176.695 176.870 -0.325 0.000 1.044 462 L CA -0.331 54.323 54.840 -0.311 0.000 0.807 462 L CB 0.683 42.540 42.059 -0.336 0.000 1.192 462 L HN 0.561 nan 8.230 nan 0.000 0.425 463 I N 3.990 124.284 120.570 -0.460 0.000 2.354 463 I HA 0.314 4.486 4.170 0.003 0.000 0.286 463 I C -0.257 175.597 176.117 -0.438 0.000 1.007 463 I CA -0.463 60.642 61.300 -0.324 0.000 1.167 463 I CB 1.059 38.900 38.000 -0.265 0.000 1.320 463 I HN 0.266 nan 8.210 nan 0.000 0.458 464 F N 3.615 123.493 119.950 -0.119 0.000 2.370 464 F HA 0.207 4.735 4.527 0.003 0.000 0.324 464 F C 1.660 177.404 175.800 -0.093 0.000 1.116 464 F CA -0.441 57.495 58.000 -0.106 0.000 1.123 464 F CB 0.537 39.544 39.000 0.010 0.000 1.238 464 F HN 0.494 nan 8.300 nan 0.000 0.536 465 C N 0.782 120.126 119.300 0.075 0.000 2.396 465 C HA -0.252 4.209 4.460 0.003 0.000 0.279 465 C C 2.142 177.178 174.990 0.077 0.000 1.229 465 C CA 1.830 60.870 59.018 0.037 0.000 1.801 465 C CB -1.865 25.919 27.740 0.074 0.000 2.050 465 C HN 0.908 nan 8.230 nan 0.000 0.491 466 N N -0.547 118.234 118.700 0.135 0.000 2.336 466 N HA 0.254 4.995 4.740 0.003 0.000 0.189 466 N C 1.170 176.722 175.510 0.070 0.000 1.113 466 N CA 0.844 53.954 53.050 0.100 0.000 0.858 466 N CB 0.208 38.762 38.487 0.110 0.000 0.970 466 N HN 0.505 nan 8.380 nan 0.000 0.471 467 G N 0.295 109.132 108.800 0.061 0.000 2.213 467 G HA2 -0.272 3.689 3.960 0.003 0.000 0.236 467 G HA3 -0.272 3.689 3.960 0.003 0.000 0.236 467 G C 0.033 174.936 174.900 0.005 0.000 0.991 467 G CA 0.063 45.172 45.100 0.016 0.000 0.629 467 G HN 0.209 nan 8.290 nan 0.000 0.517 468 V N 1.475 121.433 119.914 0.074 0.000 2.599 468 V HA 0.380 4.502 4.120 0.003 0.000 0.300 468 V C 0.836 176.992 176.094 0.103 0.000 1.034 468 V CA 0.118 62.461 62.300 0.071 0.000 1.115 468 V CB 1.610 33.471 31.823 0.062 0.000 0.934 468 V HN 0.340 nan 8.190 nan 0.000 0.485 469 V N 7.029 126.918 119.914 -0.043 0.000 2.313 469 V HA 0.406 4.528 4.120 0.003 0.000 0.278 469 V C -0.248 175.964 176.094 0.197 0.000 1.017 469 V CA -0.466 61.760 62.300 -0.124 0.000 0.823 469 V CB 1.170 32.539 31.823 -0.756 0.000 1.010 469 V HN 0.512 nan 8.190 nan 0.000 0.443 470 L N 3.571 125.002 121.223 0.347 0.000 2.333 470 L HA 0.586 4.928 4.340 0.003 0.000 0.269 470 L C -0.205 176.941 176.870 0.461 0.000 1.010 470 L CA -0.671 54.425 54.840 0.427 0.000 0.818 470 L CB 1.589 43.839 42.059 0.318 0.000 1.306 470 L HN 0.682 nan 8.230 nan 0.000 0.430 471 H N 1.212 120.433 119.070 0.252 0.000 2.511 471 H HA 0.275 4.833 4.556 0.003 0.000 0.346 471 H C 1.166 176.532 175.328 0.063 0.000 1.128 471 H CA 0.159 56.295 56.048 0.148 0.000 1.342 471 H CB 1.041 30.686 29.762 -0.196 0.000 1.470 471 H HN 0.529 nan 8.280 nan 0.000 0.546 472 R N 2.973 123.153 120.500 -0.534 0.000 2.119 472 R HA -0.150 4.191 4.340 0.003 0.000 0.246 472 R C 1.441 177.692 176.300 -0.082 0.000 1.146 472 R CA 1.987 57.901 56.100 -0.309 0.000 0.962 472 R CB -0.295 29.774 30.300 -0.385 0.000 0.863 472 R HN 0.739 nan 8.270 nan 0.000 0.442 473 L N 0.211 121.499 121.223 0.108 0.000 2.275 473 L HA -0.166 4.176 4.340 0.003 0.000 0.215 473 L C 2.317 179.242 176.870 0.091 0.000 1.119 473 L CA 1.184 56.103 54.840 0.131 0.000 0.790 473 L CB -0.244 41.932 42.059 0.195 0.000 0.919 473 L HN 0.364 nan 8.230 nan 0.000 0.443 474 Q N -1.348 118.531 119.800 0.131 0.000 2.163 474 Q HA -0.100 4.242 4.340 0.003 0.000 0.198 474 Q C 2.424 178.550 176.000 0.210 0.000 0.954 474 Q CA 1.235 57.145 55.803 0.180 0.000 0.851 474 Q CB -0.029 28.829 28.738 0.199 0.000 0.928 474 Q HN 0.534 nan 8.270 nan 0.000 0.459 475 C N -0.116 119.259 119.300 0.126 0.000 2.450 475 C HA -0.024 4.437 4.460 0.003 0.000 0.279 475 C C 2.600 177.673 174.990 0.138 0.000 1.335 475 C CA 0.053 59.147 59.018 0.126 0.000 1.749 475 C CB -0.740 26.890 27.740 -0.184 0.000 1.963 475 C HN 0.388 nan 8.230 nan 0.000 0.501 476 V N 2.099 122.037 119.914 0.040 0.000 2.546 476 V HA -0.213 3.909 4.120 0.003 0.000 0.254 476 V C 2.594 178.688 176.094 0.000 0.000 1.076 476 V CA 1.857 64.168 62.300 0.017 0.000 1.087 476 V CB -0.498 31.316 31.823 -0.014 0.000 0.674 476 V HN 0.494 nan 8.190 nan 0.000 0.470 477 R N 0.160 120.651 120.500 -0.015 0.000 2.075 477 R HA -0.018 4.324 4.340 0.003 0.000 0.232 477 R C 2.252 178.547 176.300 -0.009 0.000 1.126 477 R CA 1.540 57.588 56.100 -0.086 0.000 0.963 477 R CB -1.254 28.836 30.300 -0.351 0.000 0.858 477 R HN 0.603 nan 8.270 nan 0.000 0.435 478 G N -0.035 108.824 108.800 0.100 0.000 2.524 478 G HA2 -0.111 3.851 3.960 0.003 0.000 0.210 478 G HA3 -0.111 3.851 3.960 0.003 0.000 0.210 478 G C 1.152 175.796 174.900 -0.425 0.000 1.187 478 G CA -0.156 44.936 45.100 -0.014 0.000 0.825 478 G HN 0.099 nan 8.290 nan 0.000 0.558 479 F N 1.683 121.359 119.950 -0.458 0.000 2.216 479 F HA 0.246 4.774 4.527 0.002 0.000 0.300 479 F C 2.036 177.662 175.800 -0.291 0.000 1.085 479 F CA 0.807 58.463 58.000 -0.573 0.000 1.326 479 F CB -0.566 38.385 39.000 -0.082 0.000 1.027 479 F HN 0.480 nan 8.300 nan 0.000 0.497 480 G N -0.171 108.628 108.800 -0.003 0.000 2.627 480 G HA2 -0.310 3.652 3.960 0.003 0.000 0.214 480 G HA3 -0.310 3.652 3.960 0.003 0.000 0.214 480 G C 0.643 175.574 174.900 0.052 0.000 1.331 480 G CA 0.005 45.079 45.100 -0.043 0.000 0.891 480 G HN 0.263 nan 8.290 nan 0.000 0.539 481 E N -0.938 119.276 120.200 0.023 0.000 2.267 481 E HA -0.151 4.200 4.350 0.003 0.000 0.197 481 E C 1.962 178.656 176.600 0.157 0.000 0.998 481 E CA 1.810 58.244 56.400 0.057 0.000 0.830 481 E CB -0.163 29.553 29.700 0.028 0.000 0.751 481 E HN 0.557 nan 8.360 nan 0.000 0.491 482 W N 0.889 122.189 121.300 -0.001 0.000 2.350 482 W HA -0.208 4.453 4.660 0.002 0.000 0.289 482 W C 1.749 178.314 176.519 0.077 0.000 1.215 482 W CA 1.237 58.613 57.345 0.052 0.000 1.236 482 W CB -0.496 29.015 29.460 0.085 0.000 1.130 482 W HN 0.212 nan 8.180 nan 0.000 0.541 483 I N 1.159 121.748 120.570 0.031 0.000 2.423 483 I HA -0.289 3.883 4.170 0.003 0.000 0.254 483 I C 1.888 177.901 176.117 -0.174 0.000 1.151 483 I CA 2.026 63.199 61.300 -0.211 0.000 1.421 483 I CB -0.575 37.299 38.000 -0.211 0.000 1.079 483 I HN -0.111 nan 8.210 nan 0.000 0.431 484 D N -0.474 119.888 120.400 -0.063 0.000 2.183 484 D HA -0.094 4.547 4.640 0.003 0.000 0.203 484 D C 2.292 178.582 176.300 -0.017 0.000 0.969 484 D CA 1.227 55.203 54.000 -0.040 0.000 0.842 484 D CB 0.013 40.812 40.800 -0.003 0.000 0.957 484 D HN 0.310 nan 8.370 nan 0.000 0.484 485 S N 0.580 116.292 115.700 0.021 0.000 2.383 485 S HA -0.029 4.442 4.470 0.003 0.000 0.227 485 S C 2.218 176.834 174.600 0.027 0.000 1.026 485 S CA 0.333 58.577 58.200 0.073 0.000 0.981 485 S CB 0.022 63.339 63.200 0.195 0.000 0.818 485 S HN 0.258 nan 8.310 nan 0.000 0.472 486 I N 1.109 121.595 120.570 -0.140 0.000 2.226 486 I HA -0.139 4.032 4.170 0.003 0.000 0.245 486 I C 2.160 178.254 176.117 -0.037 0.000 1.100 486 I CA 0.910 62.114 61.300 -0.160 0.000 1.374 486 I CB -0.524 37.227 38.000 -0.415 0.000 1.057 486 I HN 0.142 nan 8.210 nan 0.000 0.413 487 V N 0.981 120.837 119.914 -0.096 0.000 2.343 487 V HA -0.308 3.814 4.120 0.003 0.000 0.247 487 V C 2.534 178.615 176.094 -0.021 0.000 1.051 487 V CA 2.241 64.491 62.300 -0.082 0.000 1.036 487 V CB -0.688 31.070 31.823 -0.109 0.000 0.654 487 V HN 0.529 nan 8.190 nan 0.000 0.451 488 E N -0.248 119.962 120.200 0.017 0.000 2.077 488 E HA -0.286 4.066 4.350 0.003 0.000 0.193 488 E C 2.140 178.784 176.600 0.072 0.000 0.989 488 E CA 1.761 58.186 56.400 0.041 0.000 0.800 488 E CB -0.269 29.471 29.700 0.066 0.000 0.746 488 E HN 0.550 nan 8.360 nan 0.000 0.452 489 F N 1.148 121.084 119.950 -0.023 0.000 2.102 489 F HA -0.191 4.337 4.527 0.002 0.000 0.298 489 F C 2.642 178.433 175.800 -0.014 0.000 1.105 489 F CA 1.806 59.804 58.000 -0.004 0.000 1.239 489 F CB -0.738 38.265 39.000 0.005 0.000 0.991 489 F HN 0.047 nan 8.300 nan 0.000 0.474 490 S N -0.902 114.819 115.700 0.035 0.000 2.365 490 S HA -0.277 4.195 4.470 0.003 0.000 0.225 490 S C 2.418 176.933 174.600 -0.141 0.000 1.039 490 S CA 1.912 60.067 58.200 -0.075 0.000 1.033 490 S CB -1.069 62.094 63.200 -0.062 0.000 0.887 490 S HN 0.550 nan 8.310 nan 0.000 0.447 491 S N 1.318 116.957 115.700 -0.101 0.000 2.359 491 S HA -0.131 4.341 4.470 0.003 0.000 0.224 491 S C 1.882 176.417 174.600 -0.110 0.000 1.035 491 S CA 1.681 59.826 58.200 -0.092 0.000 1.018 491 S CB -0.796 62.369 63.200 -0.058 0.000 0.876 491 S HN 0.669 nan 8.310 nan 0.000 0.448 492 N N 1.159 119.777 118.700 -0.137 0.000 2.188 492 N HA -0.041 4.700 4.740 0.003 0.000 0.184 492 N C 1.654 177.047 175.510 -0.194 0.000 1.018 492 N CA 0.964 53.927 53.050 -0.144 0.000 0.858 492 N CB -0.697 37.707 38.487 -0.138 0.000 0.989 492 N HN 0.371 nan 8.380 nan 0.000 0.426 493 L N 1.588 122.617 121.223 -0.324 0.000 2.027 493 L HA -0.124 4.217 4.340 0.003 0.000 0.206 493 L C 2.018 178.834 176.870 -0.090 0.000 1.074 493 L CA 1.655 56.334 54.840 -0.267 0.000 0.745 493 L CB -0.419 41.423 42.059 -0.362 0.000 0.898 493 L HN 0.130 nan 8.230 nan 0.000 0.433 494 Q N -0.434 119.306 119.800 -0.100 0.000 2.297 494 Q HA -0.068 4.273 4.340 0.003 0.000 0.204 494 Q C 0.460 176.429 176.000 -0.051 0.000 0.962 494 Q CA 0.155 55.911 55.803 -0.077 0.000 0.879 494 Q CB -0.128 28.535 28.738 -0.125 0.000 0.947 494 Q HN 0.563 nan 8.270 nan 0.000 0.462 498 I N 1.769 122.458 120.570 0.198 0.000 2.452 498 I HA 0.007 4.179 4.170 0.003 0.000 0.287 498 I C 0.882 177.153 176.117 0.257 0.000 1.079 498 I CA -0.243 61.216 61.300 0.264 0.000 1.387 498 I CB 0.408 38.569 38.000 0.269 0.000 1.404 498 I HN 0.167 nan 8.210 nan 0.000 0.522 499 D N 6.387 126.916 120.400 0.216 0.000 2.358 499 D HA -0.013 4.629 4.640 0.003 0.000 0.244 499 D C 1.163 177.575 176.300 0.187 0.000 1.163 499 D CA -0.318 53.791 54.000 0.181 0.000 0.945 499 D CB 1.289 42.183 40.800 0.158 0.000 1.152 499 D HN 0.586 nan 8.370 nan 0.000 0.451 500 I N 0.880 121.545 120.570 0.157 0.000 2.236 500 I HA -0.351 3.821 4.170 0.003 0.000 0.249 500 I C 1.988 178.131 176.117 0.043 0.000 1.102 500 I CA 1.432 62.795 61.300 0.105 0.000 1.365 500 I CB 0.004 38.063 38.000 0.100 0.000 1.051 500 I HN 0.357 nan 8.210 nan 0.000 0.420 501 S N 0.749 116.472 115.700 0.038 0.000 2.356 501 S HA -0.153 4.318 4.470 0.003 0.000 0.223 501 S C 2.127 176.681 174.600 -0.077 0.000 1.032 501 S CA 1.252 59.409 58.200 -0.072 0.000 1.005 501 S CB -0.474 62.609 63.200 -0.194 0.000 0.867 501 S HN 0.680 nan 8.310 nan 0.000 0.449 502 A N 1.078 123.913 122.820 0.025 0.000 1.855 502 A HA -0.047 4.274 4.320 0.003 0.000 0.215 502 A C 1.920 179.474 177.584 -0.050 0.000 1.191 502 A CA 1.423 53.477 52.037 0.028 0.000 0.613 502 A CB -0.986 18.087 19.000 0.122 0.000 0.829 502 A HN 0.492 nan 8.150 nan 0.000 0.442 503 F N 1.507 121.335 119.950 -0.203 0.000 2.161 503 F HA -0.181 4.348 4.527 0.003 0.000 0.300 503 F C 2.418 178.015 175.800 -0.339 0.000 1.089 503 F CA 1.847 59.610 58.000 -0.395 0.000 1.282 503 F CB -0.148 38.336 39.000 -0.861 0.000 1.010 503 F HN 0.196 nan 8.300 nan 0.000 0.485 504 S N -0.827 114.755 115.700 -0.197 0.000 2.419 504 S HA -0.193 4.278 4.470 0.003 0.000 0.233 504 S C 2.128 176.660 174.600 -0.114 0.000 1.016 504 S CA 1.211 59.337 58.200 -0.124 0.000 0.974 504 S CB -0.821 62.383 63.200 0.007 0.000 0.786 504 S HN 0.548 nan 8.310 nan 0.000 0.492 505 C N 1.183 120.396 119.300 -0.145 0.000 2.486 505 C HA 0.136 4.598 4.460 0.003 0.000 0.279 505 C C 2.446 177.348 174.990 -0.148 0.000 1.302 505 C CA -0.107 58.847 59.018 -0.107 0.000 1.720 505 C CB -1.102 26.585 27.740 -0.088 0.000 2.030 505 C HN 0.495 nan 8.230 nan 0.000 0.490 506 I N 2.015 122.431 120.570 -0.257 0.000 2.226 506 I HA -0.161 4.011 4.170 0.003 0.000 0.245 506 I C 2.793 178.718 176.117 -0.320 0.000 1.100 506 I CA 1.973 63.104 61.300 -0.282 0.000 1.374 506 I CB -1.756 36.036 38.000 -0.348 0.000 1.057 506 I HN 0.259 nan 8.210 nan 0.000 0.413 507 A N 1.037 123.537 122.820 -0.533 0.000 1.908 507 A HA -0.145 4.177 4.320 0.003 0.000 0.218 507 A C 2.579 180.192 177.584 0.048 0.000 1.181 507 A CA 2.141 53.929 52.037 -0.415 0.000 0.627 507 A CB -0.809 17.838 19.000 -0.589 0.000 0.818 507 A HN 0.421 nan 8.150 nan 0.000 0.445 508 A N -0.459 122.465 122.820 0.172 0.000 1.933 508 A HA -0.003 4.319 4.320 0.003 0.000 0.218 508 A C 2.081 179.717 177.584 0.087 0.000 1.175 508 A CA 1.440 53.600 52.037 0.206 0.000 0.628 508 A CB -0.545 18.481 19.000 0.044 0.000 0.814 508 A HN 0.477 nan 8.150 nan 0.000 0.444 509 L N -0.706 120.528 121.223 0.017 0.000 2.376 509 L HA 0.044 4.386 4.340 0.003 0.000 0.219 509 L C 1.838 178.720 176.870 0.021 0.000 1.133 509 L CA 0.098 54.943 54.840 0.008 0.000 0.816 509 L CB -0.668 41.377 42.059 -0.024 0.000 0.933 509 L HN 0.438 nan 8.230 nan 0.000 0.449 513 T N 0.871 115.476 114.554 0.086 0.000 2.883 513 T HA 0.526 4.878 4.350 0.003 0.000 0.301 513 T C -0.709 174.026 174.700 0.059 0.000 1.158 513 T CA -0.343 61.794 62.100 0.060 0.000 1.007 513 T CB 2.333 71.233 68.868 0.053 0.000 1.186 513 T HN 0.734 nan 8.240 nan 0.000 0.499 514 E N 2.228 122.452 120.200 0.042 0.000 2.452 514 E HA 0.187 4.538 4.350 0.003 0.000 0.261 514 E C -0.565 176.070 176.600 0.059 0.000 0.987 514 E CA -0.032 56.385 56.400 0.028 0.000 0.926 514 E CB 0.412 30.113 29.700 0.002 0.000 0.934 514 E HN 0.306 nan 8.360 nan 0.000 0.452 515 R N 3.177 123.709 120.500 0.054 0.000 2.604 515 R HA 0.253 4.595 4.340 0.003 0.000 0.281 515 R C -1.235 175.125 176.300 0.099 0.000 1.020 515 R CA -1.029 55.141 56.100 0.117 0.000 0.899 515 R CB 1.112 31.465 30.300 0.089 0.000 1.205 515 R HN 0.622 nan 8.270 nan 0.000 0.450 516 H N 0.157 119.229 119.070 0.003 0.000 2.929 516 H HA 0.300 4.857 4.556 0.003 0.000 0.317 516 H C 1.323 176.651 175.328 0.001 0.000 1.031 516 H CA 1.503 57.553 56.048 0.003 0.000 1.466 516 H CB 0.570 30.334 29.762 0.003 0.000 1.482 516 H HN 0.926 nan 8.280 nan 0.000 0.561 517 G N 2.505 111.344 108.800 0.066 0.000 2.145 517 G HA2 -0.205 3.757 3.960 0.003 0.000 0.176 517 G HA3 -0.205 3.757 3.960 0.003 0.000 0.176 517 G C -0.648 174.263 174.900 0.018 0.000 1.013 517 G CA -0.731 44.394 45.100 0.042 0.000 0.689 517 G HN 0.449 nan 8.290 nan 0.000 0.506 518 L N 0.643 121.866 121.223 -0.000 0.000 2.305 518 L HA 0.535 4.876 4.340 0.003 0.000 0.281 518 L C 1.741 178.601 176.870 -0.016 0.000 1.085 518 L CA -0.464 54.372 54.840 -0.007 0.000 0.813 518 L CB 1.162 43.212 42.059 -0.014 0.000 1.157 518 L HN 0.001 nan 8.230 nan 0.000 0.436 519 K N 2.043 122.432 120.400 -0.018 0.000 1.985 519 K HA -0.047 4.274 4.320 0.003 0.000 0.210 519 K C -0.107 176.478 176.600 -0.026 0.000 1.047 519 K CA 1.433 57.707 56.287 -0.022 0.000 0.932 519 K CB 0.138 32.622 32.500 -0.026 0.000 0.716 519 K HN 0.567 nan 8.250 nan 0.000 0.439 520 E N 1.000 121.182 120.200 -0.030 0.000 3.167 520 E HA 0.111 4.463 4.350 0.003 0.000 0.212 520 E C -2.019 174.564 176.600 -0.029 0.000 1.143 520 E CA -1.338 55.044 56.400 -0.030 0.000 1.002 520 E CB 1.168 30.847 29.700 -0.035 0.000 1.315 520 E HN 0.054 nan 8.360 nan 0.000 0.422 521 P HA -0.202 nan 4.420 nan 0.000 0.225 521 P C 1.209 178.496 177.300 -0.022 0.000 1.148 521 P CA 0.813 63.897 63.100 -0.027 0.000 0.779 521 P CB 0.493 32.167 31.700 -0.042 0.000 0.780 522 K N 0.458 120.845 120.400 -0.022 0.000 2.116 522 K HA -0.033 4.289 4.320 0.003 0.000 0.203 522 K C 2.181 178.772 176.600 -0.014 0.000 1.052 522 K CA 0.744 57.021 56.287 -0.017 0.000 0.952 522 K CB -0.187 32.303 32.500 -0.018 0.000 0.729 522 K HN 0.002 nan 8.250 nan 0.000 0.446 523 R N 0.465 120.954 120.500 -0.018 0.000 2.148 523 R HA -0.045 4.296 4.340 0.003 0.000 0.227 523 R C 2.267 178.561 176.300 -0.010 0.000 1.103 523 R CA 0.669 56.758 56.100 -0.018 0.000 0.983 523 R CB -0.644 29.638 30.300 -0.031 0.000 0.874 523 R HN 0.041 nan 8.270 nan 0.000 0.451 524 V N 1.074 120.984 119.914 -0.006 0.000 2.283 524 V HA -0.196 3.926 4.120 0.003 0.000 0.243 524 V C 2.428 178.533 176.094 0.017 0.000 1.039 524 V CA 1.782 64.090 62.300 0.013 0.000 1.016 524 V CB -0.496 31.337 31.823 0.017 0.000 0.650 524 V HN 0.354 nan 8.190 nan 0.000 0.449 525 E N 0.085 120.289 120.200 0.007 0.000 2.209 525 E HA -0.267 4.084 4.350 0.003 0.000 0.196 525 E C 2.074 178.678 176.600 0.007 0.000 0.993 525 E CA 1.505 57.908 56.400 0.006 0.000 0.819 525 E CB -0.008 29.691 29.700 -0.002 0.000 0.745 525 E HN 0.714 nan 8.360 nan 0.000 0.477 526 E N 0.244 120.447 120.200 0.004 0.000 2.158 526 E HA -0.089 4.263 4.350 0.003 0.000 0.191 526 E C 2.156 178.761 176.600 0.008 0.000 0.982 526 E CA 0.291 56.693 56.400 0.003 0.000 0.823 526 E CB 0.090 29.789 29.700 -0.002 0.000 0.766 526 E HN 0.322 nan 8.360 nan 0.000 0.468 527 L N 1.019 122.251 121.223 0.015 0.000 2.068 527 L HA -0.172 4.170 4.340 0.003 0.000 0.204 527 L C 2.709 179.593 176.870 0.022 0.000 1.076 527 L CA 1.201 56.055 54.840 0.023 0.000 0.753 527 L CB -0.204 41.882 42.059 0.045 0.000 0.910 527 L HN 0.201 nan 8.230 nan 0.000 0.439 528 Q N 0.368 120.184 119.800 0.026 0.000 2.045 528 Q HA -0.284 4.058 4.340 0.003 0.000 0.206 528 Q C 1.742 177.748 176.000 0.011 0.000 0.991 528 Q CA 2.606 58.422 55.803 0.022 0.000 0.851 528 Q CB -0.160 28.592 28.738 0.023 0.000 0.911 528 Q HN 0.614 nan 8.270 nan 0.000 0.418 529 N N -0.097 118.609 118.700 0.010 0.000 2.166 529 N HA -0.178 4.564 4.740 0.003 0.000 0.186 529 N C 1.815 177.329 175.510 0.007 0.000 1.019 529 N CA 1.059 54.113 53.050 0.007 0.000 0.856 529 N CB -0.100 38.391 38.487 0.006 0.000 0.993 529 N HN 0.187 nan 8.380 nan 0.000 0.426 530 K N 1.426 121.830 120.400 0.006 0.000 2.063 530 K HA -0.100 4.222 4.320 0.003 0.000 0.208 530 K C 1.851 178.453 176.600 0.002 0.000 1.048 530 K CA 1.107 57.396 56.287 0.004 0.000 0.928 530 K CB -0.015 32.487 32.500 0.003 0.000 0.713 530 K HN 0.138 nan 8.250 nan 0.000 0.442 531 I N 1.026 121.596 120.570 0.000 0.000 2.315 531 I HA -0.226 3.945 4.170 0.003 0.000 0.248 531 I C 2.266 178.380 176.117 -0.006 0.000 1.117 531 I CA 0.996 62.291 61.300 -0.007 0.000 1.404 531 I CB -0.276 37.718 38.000 -0.011 0.000 1.071 531 I HN 0.128 nan 8.210 nan 0.000 0.419 532 V N -1.244 118.668 119.914 -0.002 0.000 2.358 532 V HA -0.208 3.913 4.120 0.003 0.000 0.246 532 V C 1.741 177.841 176.094 0.011 0.000 1.047 532 V CA 2.108 64.408 62.300 -0.001 0.000 1.035 532 V CB -1.324 30.498 31.823 -0.001 0.000 0.658 532 V HN 0.415 nan 8.190 nan 0.000 0.452 533 N N -0.395 118.314 118.700 0.014 0.000 2.309 533 N HA -0.144 4.598 4.740 0.003 0.000 0.182 533 N C 1.884 177.414 175.510 0.033 0.000 1.018 533 N CA 1.340 54.403 53.050 0.023 0.000 0.876 533 N CB -0.292 38.206 38.487 0.018 0.000 0.972 533 N HN 0.677 nan 8.380 nan 0.000 0.434 534 C N 0.303 119.618 119.300 0.025 0.000 2.457 534 C HA 0.087 4.548 4.460 0.003 0.000 0.278 534 C C 2.439 177.466 174.990 0.061 0.000 1.309 534 C CA 0.183 59.220 59.018 0.031 0.000 1.735 534 C CB -1.009 26.734 27.740 0.005 0.000 1.992 534 C HN 0.431 nan 8.230 nan 0.000 0.493 535 L N 1.643 122.892 121.223 0.044 0.000 2.027 535 L HA -0.005 4.336 4.340 0.003 0.000 0.206 535 L C 2.561 179.497 176.870 0.109 0.000 1.074 535 L CA 2.017 56.896 54.840 0.065 0.000 0.745 535 L CB -0.962 41.103 42.059 0.009 0.000 0.898 535 L HN 0.277 nan 8.230 nan 0.000 0.433 536 K N -0.266 120.178 120.400 0.074 0.000 2.009 536 K HA -0.188 4.133 4.320 0.003 0.000 0.210 536 K C 1.760 178.423 176.600 0.106 0.000 1.049 536 K CA 1.829 58.163 56.287 0.078 0.000 0.929 536 K CB -0.410 32.121 32.500 0.052 0.000 0.714 536 K HN 0.370 nan 8.250 nan 0.000 0.440 537 D N -0.347 120.117 120.400 0.106 0.000 2.144 537 D HA -0.162 4.479 4.640 0.003 0.000 0.199 537 D C 1.844 178.251 176.300 0.179 0.000 0.984 537 D CA 1.254 55.327 54.000 0.122 0.000 0.834 537 D CB -0.316 40.537 40.800 0.088 0.000 0.955 537 D HN 0.323 nan 8.370 nan 0.000 0.465 538 H N 0.191 119.323 119.070 0.102 0.000 2.357 538 H HA -0.015 4.542 4.556 0.002 0.000 0.301 538 H C 1.877 177.307 175.328 0.170 0.000 1.082 538 H CA 1.275 57.405 56.048 0.136 0.000 1.342 538 H CB -0.114 29.703 29.762 0.092 0.000 1.389 538 H HN -0.078 nan 8.280 nan 0.000 0.511 539 V N -0.230 119.772 119.914 0.147 0.000 2.358 539 V HA -0.231 3.890 4.120 0.003 0.000 0.246 539 V C 2.370 178.494 176.094 0.049 0.000 1.047 539 V CA 2.132 64.496 62.300 0.106 0.000 1.035 539 V CB -0.720 31.222 31.823 0.199 0.000 0.658 539 V HN 0.540 nan 8.190 nan 0.000 0.452 540 T N 0.229 114.830 114.554 0.077 0.000 2.674 540 T HA -0.194 4.158 4.350 0.003 0.000 0.265 540 T C 1.705 176.419 174.700 0.024 0.000 1.039 540 T CA 2.021 64.153 62.100 0.054 0.000 1.150 540 T CB -0.421 68.493 68.868 0.077 0.000 0.864 540 T HN 0.437 nan 8.240 nan 0.000 0.427 541 F N 2.863 122.787 119.950 -0.044 0.000 2.095 541 F HA -0.123 4.405 4.527 0.002 0.000 0.298 541 F C 2.014 177.761 175.800 -0.088 0.000 1.104 541 F CA 1.230 59.197 58.000 -0.057 0.000 1.232 541 F CB -0.481 38.486 39.000 -0.054 0.000 0.987 541 F HN 0.086 nan 8.300 nan 0.000 0.475 542 N N 0.366 118.942 118.700 -0.207 0.000 2.550 542 N HA -0.168 4.573 4.740 0.003 0.000 0.186 542 N C 0.756 176.122 175.510 -0.239 0.000 1.110 542 N CA 0.737 53.619 53.050 -0.280 0.000 0.912 542 N CB -0.660 37.694 38.487 -0.221 0.000 0.968 542 N HN 0.544 nan 8.380 nan 0.000 0.448 543 N N 0.007 118.589 118.700 -0.197 0.000 2.321 543 N HA 0.046 4.787 4.740 0.003 0.000 0.242 543 N C 0.336 175.747 175.510 -0.166 0.000 1.141 543 N CA 0.038 53.001 53.050 -0.144 0.000 0.864 543 N CB 0.290 38.729 38.487 -0.080 0.000 1.100 543 N HN 0.076 nan 8.380 nan 0.000 0.510 544 G N 0.091 108.729 108.800 -0.270 0.000 2.160 544 G HA2 -0.261 3.701 3.960 0.003 0.000 0.251 544 G HA3 -0.261 3.701 3.960 0.003 0.000 0.251 544 G C 0.827 175.623 174.900 -0.174 0.000 1.008 544 G CA 0.108 45.058 45.100 -0.249 0.000 0.724 544 G HN 0.787 nan 8.290 nan 0.000 0.514 545 G N -1.739 106.969 108.800 -0.154 0.000 2.195 545 G HA2 -0.205 3.756 3.960 0.003 0.000 0.246 545 G HA3 -0.205 3.756 3.960 0.003 0.000 0.246 545 G C 0.416 175.303 174.900 -0.022 0.000 0.984 545 G CA 0.390 45.461 45.100 -0.047 0.000 0.633 545 G HN 1.365 nan 8.290 nan 0.000 0.525 546 L N 2.607 123.806 121.223 -0.040 0.000 2.278 546 L HA 0.337 4.679 4.340 0.003 0.000 0.287 546 L C 0.800 177.668 176.870 -0.003 0.000 1.072 546 L CA -0.965 53.863 54.840 -0.020 0.000 0.819 546 L CB 0.673 42.713 42.059 -0.031 0.000 1.176 546 L HN 0.471 nan 8.230 nan 0.000 0.435 547 N N 4.349 123.058 118.700 0.016 0.000 2.444 547 N HA 0.115 4.856 4.740 0.003 0.000 0.255 547 N C -0.461 175.074 175.510 0.042 0.000 1.255 547 N CA -0.302 52.769 53.050 0.036 0.000 0.933 547 N CB 0.731 39.241 38.487 0.038 0.000 1.143 547 N HN 0.504 nan 8.380 nan 0.000 0.453 548 R N 0.546 121.090 120.500 0.073 0.000 2.629 548 R HA 0.251 4.593 4.340 0.003 0.000 0.277 548 R C -1.717 174.653 176.300 0.116 0.000 1.637 548 R CA -1.283 54.876 56.100 0.098 0.000 1.663 548 R CB 1.393 31.777 30.300 0.140 0.000 1.228 548 R HN 0.536 nan 8.270 nan 0.000 0.632 549 P HA -0.220 nan 4.420 nan 0.000 0.217 549 P C 0.178 177.517 177.300 0.064 0.000 1.148 549 P CA 1.412 64.547 63.100 0.058 0.000 0.828 549 P CB 0.297 32.021 31.700 0.040 0.000 0.783 550 N N -1.226 117.523 118.700 0.081 0.000 2.171 550 N HA -0.162 4.580 4.740 0.003 0.000 0.184 550 N C 2.131 177.720 175.510 0.132 0.000 1.021 550 N CA 0.493 53.593 53.050 0.085 0.000 0.854 550 N CB -0.600 37.932 38.487 0.075 0.000 0.994 550 N HN 0.185 nan 8.380 nan 0.000 0.426 551 Y N 1.742 122.049 120.300 0.012 0.000 2.145 551 Y HA -0.157 4.394 4.550 0.002 0.000 0.286 551 Y C 2.369 178.280 175.900 0.018 0.000 1.145 551 Y CA 0.832 58.941 58.100 0.014 0.000 1.148 551 Y CB -0.086 38.382 38.460 0.015 0.000 0.981 551 Y HN 0.060 nan 8.280 nan 0.000 0.507 552 L N 0.390 121.598 121.223 -0.025 0.000 2.131 552 L HA -0.189 4.153 4.340 0.003 0.000 0.210 552 L C 2.427 179.245 176.870 -0.086 0.000 1.092 552 L CA 2.428 57.197 54.840 -0.117 0.000 0.759 552 L CB -1.160 40.888 42.059 -0.018 0.000 0.903 552 L HN 0.508 nan 8.230 nan 0.000 0.435 553 S N -1.238 114.446 115.700 -0.026 0.000 2.406 553 S HA -0.209 4.263 4.470 0.003 0.000 0.228 553 S C 1.995 176.581 174.600 -0.023 0.000 1.020 553 S CA 0.885 59.077 58.200 -0.013 0.000 0.965 553 S CB -0.194 63.013 63.200 0.013 0.000 0.798 553 S HN 0.384 nan 8.310 nan 0.000 0.488 554 K N 0.956 121.339 120.400 -0.028 0.000 2.103 554 K HA 0.188 4.510 4.320 0.003 0.000 0.204 554 K C 2.088 178.643 176.600 -0.074 0.000 1.052 554 K CA 0.800 57.075 56.287 -0.020 0.000 0.945 554 K CB -0.282 32.240 32.500 0.036 0.000 0.722 554 K HN 0.342 nan 8.250 nan 0.000 0.443 555 L N 0.499 121.611 121.223 -0.186 0.000 1.994 555 L HA -0.216 4.126 4.340 0.003 0.000 0.208 555 L C 2.008 178.815 176.870 -0.106 0.000 1.071 555 L CA 0.819 55.537 54.840 -0.204 0.000 0.745 555 L CB -0.339 41.514 42.059 -0.343 0.000 0.892 555 L HN 0.191 nan 8.230 nan 0.000 0.431 556 L N -0.260 120.910 121.223 -0.089 0.000 2.201 556 L HA -0.066 4.276 4.340 0.003 0.000 0.212 556 L C 2.559 179.423 176.870 -0.009 0.000 1.105 556 L CA 1.709 56.522 54.840 -0.045 0.000 0.775 556 L CB -1.843 40.194 42.059 -0.037 0.000 0.913 556 L HN 0.205 nan 8.230 nan 0.000 0.440 557 G N -1.098 107.700 108.800 -0.003 0.000 2.509 557 G HA2 -0.204 3.758 3.960 0.003 0.000 0.218 557 G HA3 -0.204 3.758 3.960 0.003 0.000 0.218 557 G C 1.742 176.679 174.900 0.061 0.000 1.124 557 G CA 0.184 45.300 45.100 0.027 0.000 0.776 557 G HN 0.209 nan 8.290 nan 0.000 0.547 558 K N 0.084 120.521 120.400 0.063 0.000 2.211 558 K HA 0.122 4.444 4.320 0.003 0.000 0.203 558 K C 2.393 179.109 176.600 0.193 0.000 1.050 558 K CA 0.303 56.681 56.287 0.152 0.000 0.945 558 K CB -0.233 32.327 32.500 0.101 0.000 0.732 558 K HN 0.369 nan 8.250 nan 0.000 0.451 559 L N 0.458 121.736 121.223 0.092 0.000 2.027 559 L HA -0.120 4.222 4.340 0.003 0.000 0.206 559 L C -0.679 176.221 176.870 0.051 0.000 1.074 559 L CA 1.205 56.081 54.840 0.060 0.000 0.745 559 L CB -1.390 40.682 42.059 0.021 0.000 0.898 559 L HN 0.044 nan 8.230 nan 0.000 0.433 560 P HA -0.155 nan 4.420 nan 0.000 0.217 560 P C 1.252 178.584 177.300 0.052 0.000 1.150 560 P CA 1.222 64.349 63.100 0.044 0.000 0.832 560 P CB 0.060 31.787 31.700 0.044 0.000 0.787 561 E N -0.841 119.419 120.200 0.099 0.000 2.110 561 E HA -0.175 4.177 4.350 0.003 0.000 0.193 561 E C 1.866 178.468 176.600 0.005 0.000 0.988 561 E CA 0.758 57.236 56.400 0.129 0.000 0.804 561 E CB -0.653 29.223 29.700 0.294 0.000 0.745 561 E HN 0.133 nan 8.360 nan 0.000 0.458 562 L N 1.185 122.375 121.223 -0.055 0.000 2.056 562 L HA -0.133 4.209 4.340 0.003 0.000 0.207 562 L C 2.374 179.164 176.870 -0.134 0.000 1.078 562 L CA 1.646 56.313 54.840 -0.289 0.000 0.749 562 L CB -0.259 41.702 42.059 -0.163 0.000 0.901 562 L HN -0.120 nan 8.230 nan 0.000 0.433 563 R N -0.812 119.658 120.500 -0.051 0.000 2.081 563 R HA -0.137 4.204 4.340 0.003 0.000 0.235 563 R C 2.078 178.364 176.300 -0.024 0.000 1.131 563 R CA 2.341 58.423 56.100 -0.030 0.000 0.960 563 R CB -1.012 29.281 30.300 -0.012 0.000 0.856 563 R HN 0.415 nan 8.270 nan 0.000 0.436 564 T N 1.193 115.740 114.554 -0.010 0.000 2.777 564 T HA -0.071 4.281 4.350 0.003 0.000 0.266 564 T C 1.659 176.370 174.700 0.019 0.000 1.040 564 T CA 1.210 63.314 62.100 0.007 0.000 1.141 564 T CB -0.230 68.655 68.868 0.029 0.000 0.868 564 T HN 0.181 nan 8.240 nan 0.000 0.444 565 L N 0.573 121.802 121.223 0.011 0.000 2.046 565 L HA -0.139 4.203 4.340 0.003 0.000 0.208 565 L C 2.326 179.335 176.870 0.231 0.000 1.077 565 L CA 1.460 56.360 54.840 0.101 0.000 0.747 565 L CB -0.415 41.595 42.059 -0.082 0.000 0.896 565 L HN 0.383 nan 8.230 nan 0.000 0.432 566 C N -0.533 118.842 119.300 0.125 0.000 2.448 566 C HA -0.105 4.357 4.460 0.003 0.000 0.280 566 C C 2.815 177.716 174.990 -0.147 0.000 1.398 566 C CA 1.062 60.136 59.018 0.094 0.000 1.774 566 C CB -1.207 26.583 27.740 0.083 0.000 1.888 566 C HN 0.702 nan 8.230 nan 0.000 0.519 567 T N -1.017 113.473 114.554 -0.107 0.000 2.803 567 T HA -0.286 4.065 4.350 0.003 0.000 0.269 567 T C 1.693 176.265 174.700 -0.213 0.000 1.052 567 T CA 1.466 63.485 62.100 -0.135 0.000 1.136 567 T CB -0.449 68.379 68.868 -0.067 0.000 0.864 567 T HN 0.629 nan 8.240 nan 0.000 0.467 568 Q N 0.692 120.322 119.800 -0.283 0.000 2.224 568 Q HA 0.012 4.353 4.340 0.003 0.000 0.203 568 Q C 2.547 177.986 176.000 -0.935 0.000 0.970 568 Q CA 1.236 56.779 55.803 -0.432 0.000 0.865 568 Q CB -0.526 28.047 28.738 -0.275 0.000 0.922 568 Q HN 0.764 nan 8.270 nan 0.000 0.445 569 G N 0.493 108.446 108.800 -1.411 0.000 2.394 569 G HA2 -0.189 3.773 3.960 0.003 0.000 0.215 569 G HA3 -0.189 3.773 3.960 0.003 0.000 0.215 569 G C 1.371 175.965 174.900 -0.510 0.000 1.165 569 G CA 0.192 44.280 45.100 -1.686 0.000 0.784 569 G HN 0.220 nan 8.290 nan 0.000 0.535 570 L N -0.004 121.044 121.223 -0.292 0.000 2.083 570 L HA -0.125 4.216 4.340 0.003 0.000 0.209 570 L C 3.125 180.101 176.870 0.176 0.000 1.083 570 L CA 1.066 55.906 54.840 -0.000 0.000 0.752 570 L CB -0.441 41.533 42.059 -0.143 0.000 0.899 570 L HN 0.289 nan 8.230 nan 0.000 0.433 571 Q N -0.448 119.371 119.800 0.031 0.000 2.170 571 Q HA -0.240 4.101 4.340 0.003 0.000 0.203 571 Q C 2.257 178.368 176.000 0.184 0.000 0.976 571 Q CA 1.238 57.136 55.803 0.159 0.000 0.858 571 Q CB -0.101 28.674 28.738 0.061 0.000 0.907 571 Q HN 0.276 nan 8.270 nan 0.000 0.433 572 R N 1.356 121.876 120.500 0.034 0.000 2.062 572 R HA -0.060 4.281 4.340 0.003 0.000 0.229 572 R C 1.866 178.294 176.300 0.214 0.000 1.128 572 R CA 1.341 57.473 56.100 0.053 0.000 0.960 572 R CB -0.515 29.748 30.300 -0.060 0.000 0.855 572 R HN 0.216 nan 8.270 nan 0.000 0.432 573 I N -0.037 120.696 120.570 0.272 0.000 2.286 573 I HA -0.237 3.935 4.170 0.003 0.000 0.248 573 I C 2.154 178.378 176.117 0.179 0.000 1.115 573 I CA 1.397 62.876 61.300 0.298 0.000 1.392 573 I CB -0.360 37.829 38.000 0.315 0.000 1.065 573 I HN 0.162 nan 8.210 nan 0.000 0.418 574 F N 0.559 120.536 119.950 0.045 0.000 2.134 574 F HA -0.326 4.203 4.527 0.003 0.000 0.299 574 F C 2.625 178.442 175.800 0.028 0.000 1.097 574 F CA 1.334 59.305 58.000 -0.048 0.000 1.264 574 F CB -0.199 38.883 39.000 0.137 0.000 1.001 574 F HN 0.011 nan 8.300 nan 0.000 0.479 575 Y N 1.140 121.415 120.300 -0.043 0.000 2.114 575 Y HA -0.248 4.303 4.550 0.003 0.000 0.284 575 Y C 2.023 177.854 175.900 -0.116 0.000 1.143 575 Y CA 1.924 59.943 58.100 -0.135 0.000 1.135 575 Y CB -0.732 37.705 38.460 -0.038 0.000 0.980 575 Y HN 0.027 nan 8.280 nan 0.000 0.499 576 L N 0.924 122.301 121.223 0.257 0.000 2.127 576 L HA -0.271 4.071 4.340 0.003 0.000 0.211 576 L C 2.564 179.442 176.870 0.013 0.000 1.089 576 L CA 2.168 57.119 54.840 0.184 0.000 0.757 576 L CB -0.653 41.586 42.059 0.300 0.000 0.899 576 L HN 0.366 nan 8.230 nan 0.000 0.434 577 K N -0.640 119.722 120.400 -0.063 0.000 2.186 577 K HA -0.113 4.209 4.320 0.003 0.000 0.202 577 K C 2.035 178.508 176.600 -0.212 0.000 1.052 577 K CA 0.711 56.923 56.287 -0.124 0.000 0.965 577 K CB -0.206 32.201 32.500 -0.155 0.000 0.746 577 K HN 0.078 nan 8.250 nan 0.000 0.457 578 L N 2.540 123.549 121.223 -0.355 0.000 2.056 578 L HA -0.060 4.281 4.340 0.003 0.000 0.207 578 L C 2.547 179.215 176.870 -0.336 0.000 1.078 578 L CA 1.765 56.359 54.840 -0.410 0.000 0.749 578 L CB -0.695 40.999 42.059 -0.608 0.000 0.901 578 L HN 0.381 nan 8.230 nan 0.000 0.433 579 E N -0.368 119.597 120.200 -0.392 0.000 2.204 579 E HA -0.259 4.092 4.350 0.003 0.000 0.194 579 E C 0.384 176.887 176.600 -0.162 0.000 0.989 579 E CA 0.739 56.947 56.400 -0.320 0.000 0.824 579 E CB 0.053 29.529 29.700 -0.373 0.000 0.756 579 E HN 0.442 nan 8.360 nan 0.000 0.477 580 D N -0.208 120.117 120.400 -0.125 0.000 2.737 580 D HA -0.207 4.435 4.640 0.003 0.000 0.233 580 D C 0.445 176.726 176.300 -0.031 0.000 1.155 580 D CA 0.553 54.513 54.000 -0.068 0.000 0.667 580 D CB -0.980 39.775 40.800 -0.076 0.000 1.060 580 D HN 0.314 nan 8.370 nan 0.000 0.427 581 L N -0.539 120.679 121.223 -0.009 0.000 2.200 581 L HA 0.225 4.567 4.340 0.003 0.000 0.200 581 L C 0.646 177.543 176.870 0.046 0.000 1.072 581 L CA 1.205 56.054 54.840 0.015 0.000 0.787 581 L CB 0.222 42.296 42.059 0.024 0.000 0.957 581 L HN 0.059 nan 8.230 nan 0.000 0.459 582 V N 2.305 122.269 119.914 0.083 0.000 2.384 582 V HA 0.284 4.406 4.120 0.003 0.000 0.257 582 V C -2.267 173.946 176.094 0.198 0.000 0.969 582 V CA -1.322 61.064 62.300 0.143 0.000 0.910 582 V CB 0.748 32.674 31.823 0.172 0.000 1.150 582 V HN 0.163 nan 8.190 nan 0.000 0.481 583 P HA 0.064 nan 4.420 nan 0.000 0.266 583 P C -2.608 174.678 177.300 -0.024 0.000 1.180 583 P CA -0.400 62.717 63.100 0.029 0.000 0.765 583 P CB -0.078 31.612 31.700 -0.017 0.000 0.806 584 P HA 0.163 nan 4.420 nan 0.000 0.276 584 P C -2.134 174.937 177.300 -0.382 0.000 1.243 584 P CA -1.163 61.654 63.100 -0.471 0.000 0.768 584 P CB -0.452 31.056 31.700 -0.320 0.000 0.856 585 P HA -0.007 nan 4.420 nan 0.000 0.273 585 P C 0.491 177.663 177.300 -0.214 0.000 1.250 585 P CA -0.126 62.818 63.100 -0.261 0.000 0.793 585 P CB 0.689 32.247 31.700 -0.236 0.000 1.011 586 A N 1.132 123.870 122.820 -0.137 0.000 1.948 586 A HA -0.201 4.121 4.320 0.003 0.000 0.220 586 A C 2.262 179.782 177.584 -0.107 0.000 1.177 586 A CA 1.719 53.695 52.037 -0.103 0.000 0.636 586 A CB -1.493 17.464 19.000 -0.070 0.000 0.815 586 A HN 0.543 nan 8.150 nan 0.000 0.449 587 I N -0.264 120.231 120.570 -0.125 0.000 2.315 587 I HA -0.188 3.984 4.170 0.003 0.000 0.248 587 I C 1.916 177.943 176.117 -0.149 0.000 1.117 587 I CA 0.699 61.924 61.300 -0.125 0.000 1.404 587 I CB -0.191 37.735 38.000 -0.123 0.000 1.071 587 I HN 0.241 nan 8.210 nan 0.000 0.419 588 I N 0.257 120.704 120.570 -0.205 0.000 2.546 588 I HA -0.201 3.971 4.170 0.003 0.000 0.255 588 I C 2.008 178.060 176.117 -0.108 0.000 1.163 588 I CA 1.332 62.509 61.300 -0.206 0.000 1.457 588 I CB -1.218 36.542 38.000 -0.401 0.000 1.092 588 I HN 0.209 nan 8.210 nan 0.000 0.434 589 D N 1.072 121.403 120.400 -0.116 0.000 2.117 589 D HA -0.198 4.443 4.640 0.003 0.000 0.197 589 D C 2.207 178.527 176.300 0.034 0.000 0.987 589 D CA 1.123 55.096 54.000 -0.045 0.000 0.829 589 D CB 0.058 40.817 40.800 -0.069 0.000 0.961 589 D HN 0.268 nan 8.370 nan 0.000 0.460 590 K N 0.392 120.783 120.400 -0.015 0.000 2.057 590 K HA -0.060 4.261 4.320 0.003 0.000 0.206 590 K C 2.275 178.869 176.600 -0.010 0.000 1.050 590 K CA 0.465 56.746 56.287 -0.011 0.000 0.935 590 K CB -0.202 32.275 32.500 -0.038 0.000 0.715 590 K HN 0.091 nan 8.250 nan 0.000 0.439 591 L N 0.557 121.763 121.223 -0.028 0.000 2.013 591 L HA -0.217 4.125 4.340 0.003 0.000 0.212 591 L C 2.257 179.142 176.870 0.024 0.000 1.073 591 L CA 1.622 56.445 54.840 -0.027 0.000 0.753 591 L CB -0.380 41.656 42.059 -0.038 0.000 0.890 591 L HN 0.262 nan 8.230 nan 0.000 0.432 592 F N 0.471 120.371 119.950 -0.083 0.000 2.069 592 F HA -0.281 4.248 4.527 0.003 0.000 0.298 592 F C 2.168 177.896 175.800 -0.120 0.000 1.113 592 F CA 1.937 59.887 58.000 -0.084 0.000 1.214 592 F CB -0.283 38.687 39.000 -0.051 0.000 0.978 592 F HN -0.037 nan 8.300 nan 0.000 0.474 593 L N -0.293 120.943 121.223 0.021 0.000 2.201 593 L HA -0.173 4.169 4.340 0.003 0.000 0.212 593 L C 1.883 178.648 176.870 -0.175 0.000 1.105 593 L CA 1.015 55.788 54.840 -0.111 0.000 0.775 593 L CB -0.760 41.309 42.059 0.017 0.000 0.913 593 L HN 0.122 nan 8.230 nan 0.000 0.440 594 D N -0.649 119.677 120.400 -0.123 0.000 2.194 594 D HA -0.093 4.549 4.640 0.003 0.000 0.204 594 D C 2.058 178.265 176.300 -0.155 0.000 0.964 594 D CA 1.285 55.219 54.000 -0.110 0.000 0.846 594 D CB 0.095 40.853 40.800 -0.070 0.000 0.962 594 D HN 0.246 nan 8.370 nan 0.000 0.490 595 T N 0.725 115.155 114.554 -0.206 0.000 3.067 595 T HA 0.040 4.391 4.350 0.003 0.000 0.257 595 T C 0.816 175.299 174.700 -0.361 0.000 1.105 595 T CA -0.357 61.605 62.100 -0.229 0.000 1.104 595 T CB 0.230 68.984 68.868 -0.191 0.000 0.925 595 T HN -0.060 nan 8.240 nan 0.000 0.498 596 L N 4.374 125.277 121.223 -0.532 0.000 2.584 596 L HA 0.108 4.449 4.340 0.003 0.000 0.272 596 L C -0.890 175.613 176.870 -0.611 0.000 1.195 596 L CA -1.293 53.076 54.840 -0.785 0.000 0.920 596 L CB 0.474 41.923 42.059 -1.015 0.000 1.173 596 L HN 0.009 nan 8.230 nan 0.000 0.489 597 P HA -0.073 nan 4.420 nan 0.000 0.237 597 P C -0.255 176.932 177.300 -0.189 0.000 1.178 597 P CA 0.758 63.697 63.100 -0.268 0.000 0.766 597 P CB -0.064 31.557 31.700 -0.132 0.000 0.876 598 F N 0.000 119.851 119.950 -0.165 0.000 2.286 598 F HA 0.000 4.528 4.527 0.002 0.000 0.279 598 F CA 0.000 57.913 58.000 -0.145 0.000 1.383 598 F CB 0.000 38.922 39.000 -0.131 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574