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 1o9k_1_E DATA FIRST_RESID 379 DATA SEQUENCE MNTIQQLMMI LNSASDQPSE NLISYFNNCT VNPKESILKR VKDIGYIFKE DATA SEQUENCE KFAKAVGQGC VEIGSQRYKL GVRLYYRVME SMLKSEEERL SIQNFSKLLN DATA SEQUENCE DNIFHMSLLA CALEVVMATY SRSXXXXXXS GTDLSFPWIL NVLNLKAFDF DATA SEQUENCE YKVIESFIKA EGNLTREMIK HLERCEHRIM ESLAWLSDSP LFDLIKQSKD 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 379 M HA 0.000 nan 4.480 nan 0.000 0.227 379 M C 0.000 176.288 176.300 -0.019 0.000 1.140 379 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 379 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 380 N N 0.372 119.057 118.700 -0.025 0.000 2.405 380 N HA 0.431 5.171 4.740 0.000 0.000 0.269 380 N C 0.900 176.378 175.510 -0.053 0.000 1.249 380 N CA 0.347 53.376 53.050 -0.035 0.000 0.974 380 N CB 0.217 38.683 38.487 -0.035 0.000 1.204 380 N HN 0.407 nan 8.380 nan 0.000 0.565 381 T N -3.050 111.464 114.554 -0.067 0.000 3.155 381 T HA 0.058 4.408 4.350 0.000 0.000 0.264 381 T C 1.032 175.643 174.700 -0.149 0.000 1.160 381 T CA 0.442 62.489 62.100 -0.090 0.000 1.075 381 T CB -0.525 68.291 68.868 -0.086 0.000 0.921 381 T HN 0.487 nan 8.240 nan 0.000 0.533 382 I N -0.520 119.954 120.570 -0.161 0.000 3.790 382 I HA 0.238 4.408 4.170 0.000 0.000 0.305 382 I C 2.343 178.383 176.117 -0.127 0.000 1.253 382 I CA 0.232 61.385 61.300 -0.245 0.000 1.355 382 I CB -0.915 36.921 38.000 -0.273 0.000 1.137 382 I HN 0.224 nan 8.210 nan 0.000 0.435 383 Q N 1.502 121.258 119.800 -0.073 0.000 2.083 383 Q HA -0.218 4.122 4.340 0.000 0.000 0.198 383 Q C 2.182 178.163 176.000 -0.032 0.000 0.969 383 Q CA 1.842 57.624 55.803 -0.036 0.000 0.838 383 Q CB -0.054 28.670 28.738 -0.024 0.000 0.900 383 Q HN 0.448 nan 8.270 nan 0.000 0.436 384 Q N -0.035 119.741 119.800 -0.040 0.000 1.998 384 Q HA -0.236 4.104 4.340 0.000 0.000 0.209 384 Q C 1.851 177.837 176.000 -0.023 0.000 1.002 384 Q CA 2.144 57.929 55.803 -0.029 0.000 0.858 384 Q CB -0.736 27.981 28.738 -0.034 0.000 0.932 384 Q HN 0.449 nan 8.270 nan 0.000 0.416 385 L N -0.486 120.716 121.223 -0.035 0.000 2.012 385 L HA -0.184 4.156 4.340 0.000 0.000 0.210 385 L C 2.150 179.022 176.870 0.003 0.000 1.073 385 L CA 1.969 56.800 54.840 -0.014 0.000 0.748 385 L CB -0.594 41.447 42.059 -0.030 0.000 0.891 385 L HN 0.407 nan 8.230 nan 0.000 0.431 386 M N -1.168 118.432 119.600 -0.001 0.000 2.106 386 M HA -0.242 4.238 4.480 0.000 0.000 0.259 386 M C 2.177 178.485 176.300 0.013 0.000 1.068 386 M CA 1.742 57.053 55.300 0.018 0.000 1.100 386 M CB -1.113 31.498 32.600 0.019 0.000 1.351 386 M HN 0.347 nan 8.290 nan 0.000 0.404 387 M N -0.064 119.539 119.600 0.004 0.000 2.099 387 M HA -0.110 4.370 4.480 0.000 0.000 0.262 387 M C 2.172 178.474 176.300 0.003 0.000 1.067 387 M CA 1.290 56.592 55.300 0.003 0.000 1.124 387 M CB -1.441 31.158 32.600 -0.002 0.000 1.353 387 M HN 0.160 nan 8.290 nan 0.000 0.410 388 I N 0.462 121.034 120.570 0.003 0.000 2.248 388 I HA -0.222 3.948 4.170 0.000 0.000 0.248 388 I C 1.727 177.847 176.117 0.004 0.000 1.107 388 I CA 1.179 62.479 61.300 0.001 0.000 1.373 388 I CB -1.425 36.577 38.000 0.004 0.000 1.055 388 I HN 0.220 nan 8.210 nan 0.000 0.418 389 L N 2.114 123.344 121.223 0.013 0.000 2.688 389 L HA 0.094 4.434 4.340 0.000 0.000 0.234 389 L C 1.659 178.540 176.870 0.018 0.000 1.192 389 L CA 0.305 55.156 54.840 0.019 0.000 0.984 389 L CB -1.795 40.282 42.059 0.030 0.000 1.232 389 L HN 0.424 nan 8.230 nan 0.000 0.465 390 N N -1.614 117.093 118.700 0.012 0.000 2.515 390 N HA -0.082 4.658 4.740 0.000 0.000 0.191 390 N C 0.906 176.421 175.510 0.009 0.000 1.182 390 N CA 0.590 53.647 53.050 0.011 0.000 0.879 390 N CB 0.431 38.922 38.487 0.007 0.000 0.984 390 N HN 0.167 nan 8.380 nan 0.000 0.453 391 S N -1.493 114.212 115.700 0.008 0.000 3.051 391 S HA 0.431 4.901 4.470 0.000 0.000 0.250 391 S C -0.582 174.023 174.600 0.008 0.000 0.906 391 S CA -0.318 57.885 58.200 0.005 0.000 1.234 391 S CB -0.268 62.931 63.200 -0.002 0.000 1.175 391 S HN 0.502 nan 8.310 nan 0.000 0.635 392 A N 1.453 124.284 122.820 0.018 0.000 2.260 392 A HA 0.761 5.081 4.320 0.000 0.000 0.314 392 A C 0.289 177.902 177.584 0.048 0.000 1.257 392 A CA -0.329 51.727 52.037 0.031 0.000 0.871 392 A CB 1.125 20.148 19.000 0.037 0.000 1.166 392 A HN 0.414 nan 8.150 nan 0.000 0.522 393 S N 0.470 116.202 115.700 0.052 0.000 2.645 393 S HA 0.203 4.673 4.470 0.000 0.000 0.266 393 S C 0.693 175.370 174.600 0.130 0.000 1.258 393 S CA 0.271 58.508 58.200 0.062 0.000 0.990 393 S CB 0.981 64.195 63.200 0.024 0.000 0.967 393 S HN 0.754 nan 8.310 nan 0.000 0.556 394 D N 0.299 120.775 120.400 0.126 0.000 2.328 394 D HA 0.170 4.810 4.640 0.000 0.000 0.221 394 D C -0.152 176.310 176.300 0.271 0.000 1.072 394 D CA 0.239 54.345 54.000 0.177 0.000 0.850 394 D CB 0.147 41.012 40.800 0.107 0.000 0.922 394 D HN 0.288 nan 8.370 nan 0.000 0.516 395 Q N 0.737 120.638 119.800 0.167 0.000 2.397 395 Q HA 0.355 4.695 4.340 0.000 0.000 0.275 395 Q C -2.576 173.209 176.000 -0.358 0.000 1.090 395 Q CA -2.297 53.515 55.803 0.015 0.000 0.809 395 Q CB 1.804 30.543 28.738 0.000 0.000 1.362 395 Q HN 0.102 nan 8.270 nan 0.000 0.431 396 P HA -0.066 nan 4.420 nan 0.000 0.264 396 P C 0.010 177.082 177.300 -0.380 0.000 1.183 396 P CA 0.339 62.919 63.100 -0.868 0.000 0.763 396 P CB 0.422 31.825 31.700 -0.496 0.000 0.807 397 S N 1.722 117.242 115.700 -0.299 0.000 2.589 397 S HA 0.034 4.504 4.470 0.000 0.000 0.265 397 S C 1.210 175.701 174.600 -0.181 0.000 1.342 397 S CA -0.281 57.813 58.200 -0.177 0.000 1.005 397 S CB 0.395 63.519 63.200 -0.125 0.000 0.909 397 S HN 0.439 nan 8.310 nan 0.000 0.555 398 E N 0.705 120.830 120.200 -0.126 0.000 2.209 398 E HA -0.182 4.168 4.350 0.000 0.000 0.196 398 E C 1.851 178.366 176.600 -0.141 0.000 0.993 398 E CA 0.847 57.175 56.400 -0.119 0.000 0.819 398 E CB -0.189 29.462 29.700 -0.082 0.000 0.745 398 E HN 0.659 nan 8.360 nan 0.000 0.477 399 N N 0.476 119.101 118.700 -0.125 0.000 2.171 399 N HA -0.098 4.642 4.740 0.000 0.000 0.184 399 N C 1.874 177.323 175.510 -0.100 0.000 1.021 399 N CA 0.642 53.632 53.050 -0.101 0.000 0.854 399 N CB 0.069 38.531 38.487 -0.042 0.000 0.994 399 N HN 0.164 nan 8.380 nan 0.000 0.426 400 L N 1.053 122.154 121.223 -0.204 0.000 2.131 400 L HA -0.142 4.198 4.340 0.000 0.000 0.210 400 L C 2.190 178.519 176.870 -0.902 0.000 1.092 400 L CA 0.544 55.113 54.840 -0.453 0.000 0.759 400 L CB -0.234 41.499 42.059 -0.544 0.000 0.903 400 L HN 0.202 nan 8.230 nan 0.000 0.435 401 I N -0.910 119.307 120.570 -0.589 0.000 2.226 401 I HA -0.267 3.903 4.170 0.000 0.000 0.245 401 I C 2.734 178.710 176.117 -0.235 0.000 1.100 401 I CA 1.268 62.319 61.300 -0.415 0.000 1.374 401 I CB -1.218 36.682 38.000 -0.167 0.000 1.057 401 I HN 0.182 nan 8.210 nan 0.000 0.413 402 S N -0.126 115.446 115.700 -0.213 0.000 2.400 402 S HA -0.212 4.258 4.470 0.000 0.000 0.232 402 S C 2.068 176.558 174.600 -0.182 0.000 1.025 402 S CA 1.415 59.500 58.200 -0.192 0.000 0.993 402 S CB -0.256 62.792 63.200 -0.253 0.000 0.808 402 S HN 0.385 nan 8.310 nan 0.000 0.478 403 Y N 0.023 120.232 120.300 -0.151 0.000 2.286 403 Y HA 0.097 4.647 4.550 0.000 0.000 0.293 403 Y C 1.918 177.924 175.900 0.178 0.000 1.124 403 Y CA 0.793 58.896 58.100 0.005 0.000 1.178 403 Y CB -0.408 38.050 38.460 -0.003 0.000 1.010 403 Y HN 0.274 nan 8.280 nan 0.000 0.536 404 F N 0.012 120.081 119.950 0.200 0.000 2.171 404 F HA -0.188 4.339 4.527 0.000 0.000 0.300 404 F C 1.797 177.650 175.800 0.087 0.000 1.090 404 F CA 0.974 59.055 58.000 0.135 0.000 1.293 404 F CB -1.562 37.495 39.000 0.094 0.000 1.013 404 F HN 0.122 nan 8.300 nan 0.000 0.486 405 N N -0.260 118.566 118.700 0.209 0.000 2.512 405 N HA -0.115 4.625 4.740 0.000 0.000 0.183 405 N C 1.074 176.630 175.510 0.077 0.000 1.073 405 N CA 0.240 53.356 53.050 0.110 0.000 0.911 405 N CB -0.139 38.376 38.487 0.047 0.000 0.964 405 N HN 0.156 nan 8.380 nan 0.000 0.447 406 N N -0.039 118.717 118.700 0.094 0.000 2.230 406 N HA 0.100 4.840 4.740 0.000 0.000 0.202 406 N C -0.662 174.894 175.510 0.077 0.000 1.119 406 N CA 0.022 53.106 53.050 0.057 0.000 0.851 406 N CB 0.302 38.803 38.487 0.023 0.000 0.990 406 N HN 0.131 nan 8.380 nan 0.000 0.497 407 C N -0.016 119.357 119.300 0.122 0.000 2.459 407 C HA 0.196 4.656 4.460 0.000 0.000 0.374 407 C C 2.262 177.288 174.990 0.060 0.000 1.241 407 C CA -0.329 58.752 59.018 0.105 0.000 2.352 407 C CB 1.140 28.972 27.740 0.153 0.000 2.490 407 C HN 0.347 nan 8.230 nan 0.000 0.583 408 T N 1.000 115.577 114.554 0.038 0.000 2.867 408 T HA -0.039 4.311 4.350 0.000 0.000 0.268 408 T C 0.469 175.187 174.700 0.031 0.000 1.057 408 T CA 1.195 63.309 62.100 0.023 0.000 1.136 408 T CB 0.024 68.898 68.868 0.011 0.000 0.874 408 T HN 0.519 nan 8.240 nan 0.000 0.466 409 V N 2.541 122.480 119.914 0.041 0.000 2.444 409 V HA 0.380 4.500 4.120 0.000 0.000 0.294 409 V C -0.398 175.724 176.094 0.047 0.000 1.022 409 V CA -1.421 60.901 62.300 0.037 0.000 0.850 409 V CB 1.696 33.538 31.823 0.032 0.000 0.992 409 V HN 0.187 nan 8.190 nan 0.000 0.426 410 N N 7.355 126.080 118.700 0.042 0.000 2.452 410 N HA 0.272 5.012 4.740 0.000 0.000 0.266 410 N C -1.503 174.005 175.510 -0.003 0.000 1.175 410 N CA -1.498 51.582 53.050 0.050 0.000 0.945 410 N CB 1.398 39.919 38.487 0.057 0.000 1.063 410 N HN 0.375 nan 8.380 nan 0.000 0.472 411 P HA 0.081 nan 4.420 nan 0.000 0.268 411 P C 0.747 177.843 177.300 -0.340 0.000 1.329 411 P CA 0.101 63.093 63.100 -0.180 0.000 0.899 411 P CB 0.376 31.962 31.700 -0.190 0.000 1.378 412 K N 1.478 121.715 120.400 -0.272 0.000 2.044 412 K HA -0.201 4.119 4.320 0.000 0.000 0.210 412 K C 2.000 178.536 176.600 -0.107 0.000 1.049 412 K CA 1.494 57.660 56.287 -0.201 0.000 0.927 412 K CB -0.159 32.402 32.500 0.102 0.000 0.713 412 K HN 0.006 nan 8.250 nan 0.000 0.443 413 E N -0.133 120.032 120.200 -0.059 0.000 2.072 413 E HA -0.112 4.238 4.350 0.000 0.000 0.191 413 E C 2.007 178.579 176.600 -0.046 0.000 0.985 413 E CA 1.166 57.549 56.400 -0.030 0.000 0.801 413 E CB 0.090 29.782 29.700 -0.012 0.000 0.750 413 E HN 0.303 nan 8.360 nan 0.000 0.452 414 S N 0.690 116.344 115.700 -0.077 0.000 2.382 414 S HA -0.117 4.353 4.470 0.000 0.000 0.228 414 S C 1.975 176.506 174.600 -0.116 0.000 1.027 414 S CA 0.704 58.855 58.200 -0.083 0.000 0.991 414 S CB -0.118 63.029 63.200 -0.088 0.000 0.823 414 S HN 0.254 nan 8.310 nan 0.000 0.469 415 I N 1.229 121.691 120.570 -0.181 0.000 2.202 415 I HA -0.175 3.995 4.170 0.000 0.000 0.242 415 I C 2.066 178.199 176.117 0.026 0.000 1.091 415 I CA 1.140 62.343 61.300 -0.162 0.000 1.368 415 I CB -0.355 37.484 38.000 -0.268 0.000 1.058 415 I HN 0.243 nan 8.210 nan 0.000 0.410 416 L N 0.376 121.629 121.223 0.050 0.000 2.046 416 L HA -0.216 4.125 4.340 0.000 0.000 0.208 416 L C 2.490 179.404 176.870 0.073 0.000 1.077 416 L CA 1.530 56.435 54.840 0.109 0.000 0.747 416 L CB -0.516 41.595 42.059 0.088 0.000 0.896 416 L HN 0.183 nan 8.230 nan 0.000 0.432 417 K N -0.337 120.080 120.400 0.028 0.000 2.148 417 K HA -0.166 4.154 4.320 0.000 0.000 0.204 417 K C 2.230 178.838 176.600 0.013 0.000 1.050 417 K CA 0.886 57.182 56.287 0.015 0.000 0.942 417 K CB -0.042 32.456 32.500 -0.003 0.000 0.724 417 K HN 0.127 nan 8.250 nan 0.000 0.446 418 R N 0.486 120.986 120.500 -0.000 0.000 2.115 418 R HA -0.046 4.294 4.340 0.000 0.000 0.226 418 R C 1.835 178.144 176.300 0.015 0.000 1.100 418 R CA 0.663 56.758 56.100 -0.008 0.000 0.980 418 R CB 0.100 30.373 30.300 -0.045 0.000 0.875 418 R HN -0.042 nan 8.270 nan 0.000 0.445 419 V N 1.343 121.282 119.914 0.043 0.000 2.453 419 V HA -0.191 3.930 4.120 0.000 0.000 0.247 419 V C 2.447 178.643 176.094 0.171 0.000 1.048 419 V CA 1.517 63.874 62.300 0.095 0.000 1.049 419 V CB -0.350 31.532 31.823 0.097 0.000 0.672 419 V HN 0.264 nan 8.190 nan 0.000 0.457 420 K N 0.304 120.768 120.400 0.106 0.000 2.007 420 K HA -0.145 4.175 4.320 0.000 0.000 0.206 420 K C 1.857 178.481 176.600 0.041 0.000 1.047 420 K CA 1.754 58.089 56.287 0.081 0.000 0.937 420 K CB -0.593 31.937 32.500 0.051 0.000 0.718 420 K HN 0.406 nan 8.250 nan 0.000 0.438 421 D N 1.384 121.798 120.400 0.024 0.000 2.103 421 D HA -0.187 4.453 4.640 0.000 0.000 0.190 421 D C 2.019 178.334 176.300 0.026 0.000 0.997 421 D CA 1.042 55.055 54.000 0.022 0.000 0.833 421 D CB -0.283 40.523 40.800 0.011 0.000 0.961 421 D HN 0.144 nan 8.370 nan 0.000 0.447 422 I N 1.144 121.719 120.570 0.008 0.000 2.194 422 I HA -0.191 3.979 4.170 0.000 0.000 0.246 422 I C 2.537 178.528 176.117 -0.210 0.000 1.093 422 I CA 1.381 62.667 61.300 -0.023 0.000 1.355 422 I CB -1.601 36.421 38.000 0.037 0.000 1.046 422 I HN 0.024 nan 8.210 nan 0.000 0.413 423 G N -0.420 108.163 108.800 -0.361 0.000 2.469 423 G HA2 -0.333 3.627 3.960 0.000 0.000 0.219 423 G HA3 -0.333 3.627 3.960 0.000 0.000 0.219 423 G C 1.746 176.452 174.900 -0.324 0.000 1.150 423 G CA 0.691 45.272 45.100 -0.866 0.000 0.763 423 G HN 0.313 nan 8.290 nan 0.000 0.561 424 Y N 0.827 121.003 120.300 -0.207 0.000 2.242 424 Y HA 0.086 4.636 4.550 0.000 0.000 0.291 424 Y C 2.644 178.496 175.900 -0.080 0.000 1.137 424 Y CA 0.751 58.786 58.100 -0.108 0.000 1.181 424 Y CB -0.041 38.381 38.460 -0.063 0.000 0.989 424 Y HN 0.172 nan 8.280 nan 0.000 0.527 425 I N -1.698 118.872 120.570 -0.001 0.000 2.233 425 I HA -0.294 3.876 4.170 0.000 0.000 0.243 425 I C 2.139 178.227 176.117 -0.047 0.000 1.093 425 I CA 1.227 62.505 61.300 -0.036 0.000 1.380 425 I CB -0.487 37.510 38.000 -0.004 0.000 1.067 425 I HN 0.133 nan 8.210 nan 0.000 0.413 426 F N 2.063 121.901 119.950 -0.187 0.000 2.202 426 F HA -0.258 4.269 4.527 0.000 0.000 0.301 426 F C 2.325 178.100 175.800 -0.041 0.000 1.082 426 F CA 1.757 59.688 58.000 -0.114 0.000 1.313 426 F CB -0.126 38.768 39.000 -0.176 0.000 1.024 426 F HN -0.131 nan 8.300 nan 0.000 0.495 427 K N -0.372 120.017 120.400 -0.017 0.000 2.103 427 K HA -0.127 4.193 4.320 0.000 0.000 0.204 427 K C 2.030 178.575 176.600 -0.093 0.000 1.052 427 K CA 1.116 57.364 56.287 -0.065 0.000 0.945 427 K CB -0.151 32.280 32.500 -0.115 0.000 0.722 427 K HN 0.087 nan 8.250 nan 0.000 0.443 428 E N 1.200 121.301 120.200 -0.164 0.000 2.107 428 E HA -0.100 4.250 4.350 0.000 0.000 0.191 428 E C 1.634 178.195 176.600 -0.065 0.000 0.982 428 E CA 1.264 57.583 56.400 -0.135 0.000 0.809 428 E CB 0.179 29.770 29.700 -0.182 0.000 0.756 428 E HN 0.172 nan 8.360 nan 0.000 0.459 429 K N -0.533 119.823 120.400 -0.075 0.000 2.103 429 K HA -0.080 4.240 4.320 0.000 0.000 0.204 429 K C 2.064 178.709 176.600 0.074 0.000 1.052 429 K CA 0.808 57.070 56.287 -0.042 0.000 0.945 429 K CB -0.251 32.165 32.500 -0.139 0.000 0.722 429 K HN 0.044 nan 8.250 nan 0.000 0.443 430 F N 1.673 121.548 119.950 -0.125 0.000 2.095 430 F HA -0.241 4.286 4.527 0.000 0.000 0.298 430 F C 2.118 177.861 175.800 -0.096 0.000 1.104 430 F CA 1.563 59.496 58.000 -0.112 0.000 1.232 430 F CB -0.290 38.509 39.000 -0.335 0.000 0.987 430 F HN -0.021 nan 8.300 nan 0.000 0.475 431 A N 0.282 123.191 122.820 0.148 0.000 1.873 431 A HA -0.188 4.132 4.320 0.000 0.000 0.215 431 A C 2.190 179.750 177.584 -0.040 0.000 1.186 431 A CA 1.774 53.849 52.037 0.062 0.000 0.616 431 A CB -0.707 18.326 19.000 0.054 0.000 0.823 431 A HN 0.450 nan 8.150 nan 0.000 0.442 432 K N -0.169 120.212 120.400 -0.032 0.000 2.211 432 K HA -0.049 4.271 4.320 0.000 0.000 0.204 432 K C 2.046 178.609 176.600 -0.061 0.000 1.047 432 K CA 1.024 57.286 56.287 -0.040 0.000 0.935 432 K CB -0.247 32.236 32.500 -0.028 0.000 0.728 432 K HN 0.469 nan 8.250 nan 0.000 0.452 433 A N 0.367 123.132 122.820 -0.092 0.000 1.935 433 A HA -0.007 4.313 4.320 0.000 0.000 0.214 433 A C 2.012 179.432 177.584 -0.274 0.000 1.178 433 A CA 0.901 52.850 52.037 -0.147 0.000 0.640 433 A CB 0.269 19.202 19.000 -0.112 0.000 0.825 433 A HN 0.079 nan 8.150 nan 0.000 0.447 434 V N -1.917 117.783 119.914 -0.357 0.000 3.612 434 V HA 0.495 4.615 4.120 0.000 0.000 0.268 434 V C 0.871 176.855 176.094 -0.182 0.000 1.365 434 V CA 0.680 62.778 62.300 -0.336 0.000 1.044 434 V CB -0.029 31.473 31.823 -0.534 0.000 0.820 434 V HN 1.043 nan 8.190 nan 0.000 0.444 435 G N -0.106 108.618 108.800 -0.128 0.000 2.334 435 G HA2 0.015 3.975 3.960 0.000 0.000 0.566 435 G HA3 0.015 3.975 3.960 0.000 0.000 0.566 435 G C -0.344 174.542 174.900 -0.024 0.000 1.413 435 G CA -0.025 45.036 45.100 -0.064 0.000 0.993 435 G HN -0.101 nan 8.290 nan 0.000 0.642 436 Q N 0.079 119.870 119.800 -0.014 0.000 2.079 436 Q HA 0.095 4.435 4.340 0.000 0.000 0.200 436 Q C 2.490 178.498 176.000 0.013 0.000 0.974 436 Q CA 2.426 58.229 55.803 -0.000 0.000 0.840 436 Q CB -0.392 28.342 28.738 -0.006 0.000 0.898 436 Q HN 1.198 nan 8.270 nan 0.000 0.430 437 G N -1.762 107.043 108.800 0.009 0.000 3.318 437 G HA2 0.028 3.988 3.960 0.000 0.000 0.230 437 G HA3 0.028 3.988 3.960 0.000 0.000 0.230 437 G C 0.264 175.186 174.900 0.037 0.000 1.317 437 G CA 0.284 45.394 45.100 0.017 0.000 1.197 437 G HN 0.384 nan 8.290 nan 0.000 0.514 438 C N -1.415 117.925 119.300 0.066 0.000 3.882 438 C HA 0.142 4.602 4.460 0.000 0.000 0.340 438 C C 2.470 177.558 174.990 0.164 0.000 1.563 438 C CA -0.154 58.953 59.018 0.147 0.000 1.870 438 C CB -0.171 27.691 27.740 0.203 0.000 2.795 438 C HN 0.312 nan 8.230 nan 0.000 0.692 439 V N 1.558 121.526 119.914 0.091 0.000 2.278 439 V HA -0.266 3.854 4.120 0.000 0.000 0.251 439 V C 2.611 178.697 176.094 -0.014 0.000 1.062 439 V CA 2.226 64.551 62.300 0.041 0.000 1.038 439 V CB -0.405 31.425 31.823 0.012 0.000 0.646 439 V HN 0.529 nan 8.190 nan 0.000 0.447 440 E N -0.261 119.935 120.200 -0.007 0.000 2.072 440 E HA -0.107 4.243 4.350 0.000 0.000 0.190 440 E C 2.180 178.742 176.600 -0.064 0.000 0.982 440 E CA 1.177 57.562 56.400 -0.023 0.000 0.803 440 E CB -0.227 29.471 29.700 -0.004 0.000 0.755 440 E HN 0.619 nan 8.360 nan 0.000 0.453 441 I N 0.432 120.965 120.570 -0.061 0.000 2.194 441 I HA -0.248 3.922 4.170 0.000 0.000 0.246 441 I C 2.457 178.381 176.117 -0.321 0.000 1.093 441 I CA 1.350 62.579 61.300 -0.118 0.000 1.355 441 I CB -0.582 37.404 38.000 -0.023 0.000 1.046 441 I HN 0.126 nan 8.210 nan 0.000 0.413 442 G N 0.015 108.495 108.800 -0.533 0.000 2.440 442 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 442 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 442 G C 1.758 176.475 174.900 -0.303 0.000 1.154 442 G CA 1.002 45.491 45.100 -1.019 0.000 0.767 442 G HN 0.371 nan 8.290 nan 0.000 0.552 443 S N 0.503 116.119 115.700 -0.140 0.000 2.359 443 S HA -0.193 4.277 4.470 0.000 0.000 0.224 443 S C 2.298 176.900 174.600 0.003 0.000 1.035 443 S CA 1.748 59.943 58.200 -0.008 0.000 1.018 443 S CB -0.308 62.895 63.200 0.004 0.000 0.876 443 S HN 0.550 nan 8.310 nan 0.000 0.448 444 Q N 1.411 121.177 119.800 -0.056 0.000 2.226 444 Q HA -0.020 4.320 4.340 0.000 0.000 0.204 444 Q C 1.908 177.870 176.000 -0.064 0.000 0.975 444 Q CA 1.500 57.275 55.803 -0.046 0.000 0.866 444 Q CB -0.167 28.537 28.738 -0.057 0.000 0.915 444 Q HN 0.428 nan 8.270 nan 0.000 0.440 445 R N -1.383 119.047 120.500 -0.116 0.000 2.100 445 R HA -0.053 4.287 4.340 0.000 0.000 0.220 445 R C 2.000 178.256 176.300 -0.072 0.000 1.091 445 R CA 1.019 57.062 56.100 -0.096 0.000 0.986 445 R CB -0.371 29.849 30.300 -0.134 0.000 0.888 445 R HN 0.337 nan 8.270 nan 0.000 0.444 446 Y N 2.225 122.393 120.300 -0.220 0.000 2.165 446 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 446 Y C 1.827 177.596 175.900 -0.218 0.000 1.155 446 Y CA 1.520 59.379 58.100 -0.402 0.000 1.164 446 Y CB 0.037 38.282 38.460 -0.359 0.000 0.978 446 Y HN -0.151 nan 8.280 nan 0.000 0.513 447 K N 0.002 120.335 120.400 -0.112 0.000 2.032 447 K HA -0.207 4.113 4.320 0.000 0.000 0.209 447 K C 2.132 178.650 176.600 -0.137 0.000 1.048 447 K CA 1.878 58.090 56.287 -0.125 0.000 0.927 447 K CB -0.542 31.954 32.500 -0.006 0.000 0.712 447 K HN 0.376 nan 8.250 nan 0.000 0.441 448 L N 0.168 121.347 121.223 -0.073 0.000 2.043 448 L HA -0.193 4.147 4.340 0.000 0.000 0.212 448 L C 2.574 179.401 176.870 -0.072 0.000 1.075 448 L CA 1.579 56.407 54.840 -0.021 0.000 0.752 448 L CB -1.054 41.043 42.059 0.063 0.000 0.891 448 L HN 0.404 nan 8.230 nan 0.000 0.432 449 G N -0.460 108.238 108.800 -0.170 0.000 2.440 449 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 449 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 449 G C 1.593 176.330 174.900 -0.271 0.000 1.154 449 G CA 0.982 45.950 45.100 -0.219 0.000 0.767 449 G HN 0.211 nan 8.290 nan 0.000 0.552 450 V N 0.831 120.482 119.914 -0.439 0.000 2.295 450 V HA -0.184 3.936 4.120 0.000 0.000 0.246 450 V C 2.933 178.928 176.094 -0.164 0.000 1.049 450 V CA 2.036 64.090 62.300 -0.410 0.000 1.024 450 V CB -0.518 31.029 31.823 -0.460 0.000 0.648 450 V HN 0.325 nan 8.190 nan 0.000 0.447 451 R N -0.396 120.070 120.500 -0.057 0.000 2.091 451 R HA -0.145 4.195 4.340 0.000 0.000 0.238 451 R C 2.311 178.640 176.300 0.049 0.000 1.136 451 R CA 1.399 57.531 56.100 0.053 0.000 0.959 451 R CB -0.559 29.768 30.300 0.044 0.000 0.856 451 R HN 0.374 nan 8.270 nan 0.000 0.437 452 L N 0.492 121.730 121.223 0.025 0.000 2.093 452 L HA -0.193 4.147 4.340 0.000 0.000 0.208 452 L C 2.271 179.170 176.870 0.049 0.000 1.085 452 L CA 1.675 56.542 54.840 0.046 0.000 0.755 452 L CB -0.572 41.541 42.059 0.091 0.000 0.904 452 L HN 0.179 nan 8.230 nan 0.000 0.435 453 Y N -0.020 120.212 120.300 -0.112 0.000 2.114 453 Y HA -0.315 4.235 4.550 0.000 0.000 0.284 453 Y C 2.412 178.262 175.900 -0.085 0.000 1.143 453 Y CA 1.951 59.962 58.100 -0.147 0.000 1.135 453 Y CB -0.800 37.480 38.460 -0.299 0.000 0.980 453 Y HN 0.145 nan 8.280 nan 0.000 0.499 454 Y N 0.675 120.871 120.300 -0.173 0.000 2.293 454 Y HA -0.115 4.435 4.550 0.000 0.000 0.291 454 Y C 2.824 178.615 175.900 -0.182 0.000 1.137 454 Y CA 1.427 59.376 58.100 -0.251 0.000 1.202 454 Y CB -0.849 37.562 38.460 -0.082 0.000 0.990 454 Y HN 0.177 nan 8.280 nan 0.000 0.537 455 R N -0.025 120.490 120.500 0.024 0.000 2.066 455 R HA -0.119 4.221 4.340 0.000 0.000 0.232 455 R C 2.027 178.249 176.300 -0.129 0.000 1.131 455 R CA 1.744 57.818 56.100 -0.043 0.000 0.955 455 R CB -0.515 29.764 30.300 -0.035 0.000 0.851 455 R HN 0.159 nan 8.270 nan 0.000 0.432 456 V N 1.561 121.356 119.914 -0.199 0.000 2.343 456 V HA -0.300 3.820 4.120 0.000 0.000 0.247 456 V C 2.525 178.474 176.094 -0.242 0.000 1.051 456 V CA 2.129 64.246 62.300 -0.307 0.000 1.036 456 V CB -0.526 30.980 31.823 -0.529 0.000 0.654 456 V HN 0.471 nan 8.190 nan 0.000 0.451 457 M N 0.008 119.475 119.600 -0.223 0.000 2.073 457 M HA -0.295 4.185 4.480 0.000 0.000 0.258 457 M C 2.314 178.499 176.300 -0.192 0.000 1.070 457 M CA 2.570 57.762 55.300 -0.180 0.000 1.103 457 M CB -0.304 32.178 32.600 -0.196 0.000 1.321 457 M HN 0.471 nan 8.290 nan 0.000 0.405 458 E N -0.936 119.165 120.200 -0.166 0.000 2.118 458 E HA -0.223 4.127 4.350 0.000 0.000 0.195 458 E C 1.890 178.375 176.600 -0.192 0.000 0.992 458 E CA 1.652 57.946 56.400 -0.177 0.000 0.804 458 E CB -0.091 29.550 29.700 -0.099 0.000 0.741 458 E HN 0.553 nan 8.360 nan 0.000 0.458 459 S N -0.567 115.028 115.700 -0.176 0.000 2.377 459 S HA -0.091 4.379 4.470 0.000 0.000 0.223 459 S C 1.987 176.469 174.600 -0.196 0.000 1.030 459 S CA 1.016 59.118 58.200 -0.164 0.000 0.970 459 S CB -0.116 62.986 63.200 -0.162 0.000 0.830 459 S HN 0.285 nan 8.310 nan 0.000 0.473 460 M N 0.867 120.332 119.600 -0.224 0.000 2.086 460 M HA -0.069 4.411 4.480 0.000 0.000 0.261 460 M C 2.181 178.266 176.300 -0.358 0.000 1.067 460 M CA 1.505 56.658 55.300 -0.244 0.000 1.116 460 M CB -0.726 31.754 32.600 -0.199 0.000 1.348 460 M HN 0.310 nan 8.290 nan 0.000 0.407 461 L N 0.115 121.054 121.223 -0.473 0.000 2.012 461 L HA -0.261 4.079 4.340 0.000 0.000 0.210 461 L C 2.543 179.129 176.870 -0.473 0.000 1.073 461 L CA 1.569 55.960 54.840 -0.748 0.000 0.748 461 L CB -0.689 40.694 42.059 -1.126 0.000 0.891 461 L HN 0.300 nan 8.230 nan 0.000 0.431 462 K N -0.599 119.647 120.400 -0.257 0.000 2.026 462 K HA -0.193 4.127 4.320 0.000 0.000 0.208 462 K C 2.406 178.977 176.600 -0.047 0.000 1.048 462 K CA 1.719 57.985 56.287 -0.034 0.000 0.929 462 K CB -0.306 32.190 32.500 -0.007 0.000 0.713 462 K HN 0.188 nan 8.250 nan 0.000 0.439 463 S N 0.943 116.578 115.700 -0.108 0.000 2.382 463 S HA -0.156 4.314 4.470 0.000 0.000 0.228 463 S C 1.828 176.380 174.600 -0.080 0.000 1.027 463 S CA 1.202 59.351 58.200 -0.086 0.000 0.991 463 S CB -0.098 63.037 63.200 -0.108 0.000 0.823 463 S HN 0.182 nan 8.310 nan 0.000 0.469 464 E N 1.011 121.113 120.200 -0.162 0.000 2.107 464 E HA -0.095 4.255 4.350 0.000 0.000 0.191 464 E C 2.011 178.676 176.600 0.108 0.000 0.982 464 E CA 0.950 57.279 56.400 -0.118 0.000 0.809 464 E CB -0.485 28.974 29.700 -0.401 0.000 0.756 464 E HN 0.805 nan 8.360 nan 0.000 0.459 465 E N 0.901 121.191 120.200 0.150 0.000 2.118 465 E HA -0.212 4.138 4.350 0.000 0.000 0.195 465 E C 2.036 178.729 176.600 0.154 0.000 0.992 465 E CA 1.110 57.689 56.400 0.298 0.000 0.804 465 E CB 0.116 30.009 29.700 0.321 0.000 0.741 465 E HN 0.190 nan 8.360 nan 0.000 0.458 466 E N 0.384 120.634 120.200 0.085 0.000 2.028 466 E HA -0.203 4.147 4.350 0.000 0.000 0.190 466 E C 2.285 178.911 176.600 0.042 0.000 0.984 466 E CA 0.684 57.114 56.400 0.050 0.000 0.800 466 E CB -0.065 29.649 29.700 0.024 0.000 0.758 466 E HN 0.136 nan 8.360 nan 0.000 0.448 467 R N 0.240 120.760 120.500 0.033 0.000 2.097 467 R HA -0.128 4.212 4.340 0.000 0.000 0.236 467 R C 1.673 177.998 176.300 0.041 0.000 1.135 467 R CA 1.142 57.257 56.100 0.026 0.000 0.934 467 R CB -0.173 30.134 30.300 0.012 0.000 0.846 467 R HN 0.062 nan 8.270 nan 0.000 0.431 468 L N -1.266 120.001 121.223 0.074 0.000 2.946 468 L HA 0.170 4.510 4.340 0.000 0.000 0.189 468 L C 0.660 177.567 176.870 0.062 0.000 1.249 468 L CA -0.084 54.799 54.840 0.071 0.000 1.098 468 L CB 0.462 42.588 42.059 0.111 0.000 2.064 468 L HN 0.213 nan 8.230 nan 0.000 0.522 469 S N -0.834 114.889 115.700 0.039 0.000 2.701 469 S HA 0.532 5.002 4.470 0.000 0.000 0.228 469 S C -0.591 174.005 174.600 -0.008 0.000 0.948 469 S CA -0.589 57.626 58.200 0.025 0.000 1.129 469 S CB -0.360 62.844 63.200 0.008 0.000 1.352 469 S HN 0.333 nan 8.310 nan 0.000 0.446 470 I N 0.694 121.250 120.570 -0.023 0.000 2.740 470 I HA 0.495 4.665 4.170 0.000 0.000 0.303 470 I C 0.290 176.313 176.117 -0.157 0.000 1.044 470 I CA -0.895 60.309 61.300 -0.159 0.000 1.064 470 I CB 2.317 40.115 38.000 -0.336 0.000 1.249 470 I HN 0.025 nan 8.210 nan 0.000 0.433 471 Q N 1.754 121.453 119.800 -0.169 0.000 2.217 471 Q HA 0.228 4.568 4.340 0.000 0.000 0.217 471 Q C -0.125 175.822 176.000 -0.088 0.000 0.844 471 Q CA 0.054 55.839 55.803 -0.030 0.000 0.957 471 Q CB 0.464 29.187 28.738 -0.025 0.000 1.127 471 Q HN 0.545 nan 8.270 nan 0.000 0.503 472 N N -0.111 118.369 118.700 -0.368 0.000 2.564 472 N HA 0.229 4.969 4.740 0.000 0.000 0.248 472 N C -1.067 174.165 175.510 -0.463 0.000 0.986 472 N CA -0.143 52.759 53.050 -0.246 0.000 0.921 472 N CB 0.394 38.790 38.487 -0.151 0.000 1.136 472 N HN -0.034 nan 8.380 nan 0.000 0.509 473 F N 2.319 122.320 119.950 0.085 0.000 2.925 473 F HA 0.236 4.763 4.527 0.000 0.000 0.302 473 F C 2.009 177.827 175.800 0.030 0.000 1.189 473 F CA -0.450 57.566 58.000 0.026 0.000 1.346 473 F CB 0.433 39.424 39.000 -0.015 0.000 0.954 473 F HN 0.469 nan 8.300 nan 0.000 0.506 474 S N 0.946 116.716 115.700 0.118 0.000 2.368 474 S HA -0.292 4.178 4.470 0.000 0.000 0.226 474 S C 2.482 177.133 174.600 0.084 0.000 1.044 474 S CA 2.052 60.312 58.200 0.100 0.000 1.062 474 S CB -0.107 63.125 63.200 0.054 0.000 0.931 474 S HN 0.550 nan 8.310 nan 0.000 0.440 475 K N -0.119 120.314 120.400 0.054 0.000 2.057 475 K HA -0.126 4.194 4.320 0.000 0.000 0.207 475 K C 2.205 178.822 176.600 0.029 0.000 1.049 475 K CA 1.580 57.891 56.287 0.039 0.000 0.931 475 K CB -0.332 32.179 32.500 0.019 0.000 0.714 475 K HN 0.401 nan 8.250 nan 0.000 0.440 476 L N 1.282 122.505 121.223 0.001 0.000 2.044 476 L HA -0.063 4.277 4.340 0.000 0.000 0.205 476 L C 1.885 178.714 176.870 -0.069 0.000 1.075 476 L CA 1.455 56.205 54.840 -0.149 0.000 0.747 476 L CB -0.241 41.639 42.059 -0.298 0.000 0.903 476 L HN 0.185 nan 8.230 nan 0.000 0.435 477 L N -0.198 121.073 121.223 0.081 0.000 2.376 477 L HA -0.069 4.271 4.340 0.000 0.000 0.219 477 L C 1.357 178.436 176.870 0.349 0.000 1.133 477 L CA 0.462 55.471 54.840 0.281 0.000 0.816 477 L CB -0.551 41.676 42.059 0.280 0.000 0.933 477 L HN 0.384 nan 8.230 nan 0.000 0.449 478 N N -0.818 118.001 118.700 0.198 0.000 2.230 478 N HA -0.016 4.724 4.740 0.000 0.000 0.202 478 N C 0.042 175.659 175.510 0.178 0.000 1.119 478 N CA 0.186 53.328 53.050 0.153 0.000 0.851 478 N CB 0.338 38.876 38.487 0.085 0.000 0.990 478 N HN 0.165 nan 8.380 nan 0.000 0.497 479 D N 1.257 121.796 120.400 0.232 0.000 2.374 479 D HA 0.035 4.675 4.640 0.000 0.000 0.240 479 D C 1.013 177.492 176.300 0.298 0.000 1.229 479 D CA -0.073 54.055 54.000 0.213 0.000 0.895 479 D CB 0.232 41.129 40.800 0.160 0.000 1.046 479 D HN 0.125 nan 8.370 nan 0.000 0.498 480 N N 4.365 123.189 118.700 0.207 0.000 2.149 480 N HA -0.174 4.566 4.740 0.000 0.000 0.188 480 N C 1.585 177.196 175.510 0.168 0.000 1.019 480 N CA 0.603 53.763 53.050 0.183 0.000 0.857 480 N CB 0.251 38.801 38.487 0.106 0.000 0.997 480 N HN 0.445 nan 8.380 nan 0.000 0.426 481 I N 0.831 121.489 120.570 0.147 0.000 2.179 481 I HA -0.234 3.936 4.170 0.000 0.000 0.242 481 I C 2.265 178.450 176.117 0.113 0.000 1.088 481 I CA 0.819 62.189 61.300 0.116 0.000 1.357 481 I CB -1.531 36.533 38.000 0.107 0.000 1.051 481 I HN 0.139 nan 8.210 nan 0.000 0.409 482 F N 2.455 122.406 119.950 0.001 0.000 2.065 482 F HA -0.280 4.247 4.527 0.000 0.000 0.298 482 F C 2.848 178.609 175.800 -0.064 0.000 1.112 482 F CA 1.950 59.902 58.000 -0.079 0.000 1.212 482 F CB -0.855 38.051 39.000 -0.157 0.000 0.975 482 F HN 0.161 nan 8.300 nan 0.000 0.476 483 H N -0.729 118.220 119.070 -0.201 0.000 2.422 483 H HA -0.176 4.380 4.556 0.000 0.000 0.298 483 H C 2.172 177.393 175.328 -0.178 0.000 1.098 483 H CA 1.987 57.905 56.048 -0.216 0.000 1.315 483 H CB -0.353 29.435 29.762 0.043 0.000 1.382 483 H HN 0.348 nan 8.280 nan 0.000 0.523 484 M N -0.010 119.584 119.600 -0.009 0.000 2.236 484 M HA -0.065 4.415 4.480 0.000 0.000 0.266 484 M C 2.370 178.644 176.300 -0.043 0.000 1.070 484 M CA 0.981 56.270 55.300 -0.018 0.000 1.137 484 M CB 0.160 32.779 32.600 0.031 0.000 1.378 484 M HN -0.026 nan 8.290 nan 0.000 0.426 485 S N 0.024 115.675 115.700 -0.083 0.000 2.371 485 S HA -0.046 4.424 4.470 0.000 0.000 0.224 485 S C 1.898 176.373 174.600 -0.209 0.000 1.029 485 S CA 0.945 59.075 58.200 -0.117 0.000 0.978 485 S CB -0.529 62.574 63.200 -0.162 0.000 0.833 485 S HN 0.447 nan 8.310 nan 0.000 0.466 486 L N 1.074 122.146 121.223 -0.253 0.000 2.042 486 L HA -0.098 4.242 4.340 0.000 0.000 0.210 486 L C 2.362 179.248 176.870 0.028 0.000 1.076 486 L CA 1.327 56.095 54.840 -0.120 0.000 0.749 486 L CB -0.385 41.548 42.059 -0.210 0.000 0.893 486 L HN 0.346 nan 8.230 nan 0.000 0.432 487 L N -0.754 120.415 121.223 -0.090 0.000 2.017 487 L HA -0.217 4.123 4.340 0.000 0.000 0.208 487 L C 2.752 179.573 176.870 -0.082 0.000 1.073 487 L CA 1.393 56.089 54.840 -0.240 0.000 0.745 487 L CB -0.381 41.382 42.059 -0.493 0.000 0.894 487 L HN 0.274 nan 8.230 nan 0.000 0.432 488 A N -1.260 121.560 122.820 -0.000 0.000 1.940 488 A HA -0.312 4.008 4.320 0.000 0.000 0.219 488 A C 2.427 180.154 177.584 0.238 0.000 1.176 488 A CA 1.965 54.111 52.037 0.181 0.000 0.631 488 A CB -1.393 17.817 19.000 0.350 0.000 0.814 488 A HN 0.655 nan 8.150 nan 0.000 0.446 489 C N -1.083 118.193 119.300 -0.040 0.000 2.466 489 C HA 0.178 4.638 4.460 0.000 0.000 0.278 489 C C 3.216 178.022 174.990 -0.307 0.000 1.288 489 C CA 0.985 59.793 59.018 -0.349 0.000 1.722 489 C CB -1.295 25.934 27.740 -0.851 0.000 2.017 489 C HN 0.686 nan 8.230 nan 0.000 0.488 490 A N 0.247 123.034 122.820 -0.054 0.000 1.908 490 A HA -0.091 4.229 4.320 0.000 0.000 0.218 490 A C 2.138 179.761 177.584 0.065 0.000 1.181 490 A CA 1.791 53.907 52.037 0.132 0.000 0.627 490 A CB -0.681 18.434 19.000 0.191 0.000 0.818 490 A HN 0.659 nan 8.150 nan 0.000 0.445 491 L N -1.013 120.233 121.223 0.038 0.000 2.093 491 L HA -0.158 4.182 4.340 0.000 0.000 0.208 491 L C 2.622 179.611 176.870 0.197 0.000 1.085 491 L CA 1.452 56.338 54.840 0.077 0.000 0.755 491 L CB -0.419 41.671 42.059 0.051 0.000 0.904 491 L HN 0.419 nan 8.230 nan 0.000 0.435 492 E N 0.446 120.780 120.200 0.223 0.000 2.058 492 E HA -0.193 4.157 4.350 0.000 0.000 0.194 492 E C 2.086 178.823 176.600 0.228 0.000 0.997 492 E CA 1.635 58.208 56.400 0.288 0.000 0.801 492 E CB -0.309 29.602 29.700 0.350 0.000 0.746 492 E HN 0.209 nan 8.360 nan 0.000 0.450 493 V N -0.254 119.741 119.914 0.134 0.000 2.343 493 V HA -0.236 3.884 4.120 0.000 0.000 0.247 493 V C 2.445 178.621 176.094 0.136 0.000 1.051 493 V CA 1.630 64.005 62.300 0.125 0.000 1.036 493 V CB -0.444 31.450 31.823 0.118 0.000 0.654 493 V HN 0.176 nan 8.190 nan 0.000 0.451 494 V N -0.632 119.380 119.914 0.165 0.000 2.379 494 V HA -0.235 3.885 4.120 0.000 0.000 0.245 494 V C 2.488 178.763 176.094 0.302 0.000 1.044 494 V CA 1.710 64.142 62.300 0.220 0.000 1.036 494 V CB -0.532 31.414 31.823 0.205 0.000 0.664 494 V HN 0.398 nan 8.190 nan 0.000 0.453 495 M N 0.212 119.977 119.600 0.275 0.000 2.086 495 M HA -0.119 4.361 4.480 0.000 0.000 0.261 495 M C 2.447 178.850 176.300 0.172 0.000 1.067 495 M CA 2.312 57.775 55.300 0.271 0.000 1.116 495 M CB -1.540 31.238 32.600 0.297 0.000 1.348 495 M HN 0.390 nan 8.290 nan 0.000 0.407 496 A N 0.582 123.456 122.820 0.090 0.000 1.972 496 A HA -0.136 4.184 4.320 0.000 0.000 0.219 496 A C 2.321 179.857 177.584 -0.080 0.000 1.169 496 A CA 2.311 54.285 52.037 -0.105 0.000 0.635 496 A CB -1.132 17.609 19.000 -0.433 0.000 0.810 496 A HN 0.648 nan 8.150 nan 0.000 0.446 497 T N -3.803 110.741 114.554 -0.016 0.000 2.812 497 T HA -0.145 4.205 4.350 0.000 0.000 0.264 497 T C 1.772 176.397 174.700 -0.125 0.000 1.042 497 T CA 1.474 63.520 62.100 -0.091 0.000 1.140 497 T CB -0.552 68.239 68.868 -0.128 0.000 0.870 497 T HN 0.423 nan 8.240 nan 0.000 0.445 498 Y N 1.414 121.721 120.300 0.011 0.000 2.337 498 Y HA 0.197 4.747 4.550 0.000 0.000 0.293 498 Y C 3.124 179.023 175.900 -0.001 0.000 1.123 498 Y CA 0.713 58.824 58.100 0.019 0.000 1.201 498 Y CB -0.455 38.037 38.460 0.053 0.000 1.011 498 Y HN 0.247 nan 8.280 nan 0.000 0.545 499 S N -0.076 115.696 115.700 0.120 0.000 2.520 499 S HA -0.244 4.226 4.470 0.000 0.000 0.249 499 S C 1.317 175.921 174.600 0.007 0.000 0.983 499 S CA 1.449 59.670 58.200 0.035 0.000 0.958 499 S CB -0.391 62.803 63.200 -0.010 0.000 0.750 499 S HN 0.547 nan 8.310 nan 0.000 0.527 500 R N -1.120 119.379 120.500 -0.002 0.000 3.749 500 R HA -0.158 4.182 4.340 0.000 0.000 0.476 500 R C 0.482 176.757 176.300 -0.041 0.000 0.814 500 R CA 0.780 56.866 56.100 -0.024 0.000 1.494 500 R CB -2.440 27.856 30.300 -0.007 0.000 2.164 500 R HN 0.410 nan 8.270 nan 0.000 0.473 509 G N 1.530 110.319 108.800 -0.020 0.000 3.181 509 G HA2 0.265 4.225 3.960 0.000 0.000 0.219 509 G HA3 0.265 4.225 3.960 0.000 0.000 0.219 509 G C 0.544 175.392 174.900 -0.087 0.000 1.182 509 G CA 0.674 45.746 45.100 -0.047 0.000 0.791 509 G HN 0.846 nan 8.290 nan 0.000 0.537 510 T N -1.446 113.064 114.554 -0.074 0.000 2.940 510 T HA 0.043 4.393 4.350 0.000 0.000 0.309 510 T C 1.218 175.786 174.700 -0.219 0.000 1.056 510 T CA 0.251 62.285 62.100 -0.110 0.000 1.137 510 T CB 1.342 70.179 68.868 -0.052 0.000 0.976 510 T HN 0.182 nan 8.240 nan 0.000 0.547 511 D N 2.088 122.289 120.400 -0.332 0.000 2.327 511 D HA -0.196 4.444 4.640 0.000 0.000 0.205 511 D C 0.754 176.617 176.300 -0.729 0.000 1.036 511 D CA 1.037 54.640 54.000 -0.662 0.000 0.897 511 D CB -0.116 40.280 40.800 -0.674 0.000 1.117 511 D HN 0.545 nan 8.370 nan 0.000 0.471 512 L N 2.316 123.291 121.223 -0.415 0.000 2.385 512 L HA 0.179 4.519 4.340 0.000 0.000 0.285 512 L C -0.574 176.354 176.870 0.098 0.000 1.125 512 L CA 0.122 54.938 54.840 -0.041 0.000 0.890 512 L CB -0.018 42.137 42.059 0.160 0.000 1.251 512 L HN 0.025 nan 8.230 nan 0.000 0.445 513 S N 4.949 120.739 115.700 0.150 0.000 2.669 513 S HA 0.159 4.629 4.470 0.000 0.000 0.270 513 S C 0.922 175.655 174.600 0.222 0.000 1.225 513 S CA -0.513 57.780 58.200 0.155 0.000 0.991 513 S CB 0.930 64.189 63.200 0.098 0.000 0.987 513 S HN 0.666 nan 8.310 nan 0.000 0.552 514 F N 2.918 122.937 119.950 0.115 0.000 2.126 514 F HA -0.061 4.466 4.527 0.000 0.000 0.299 514 F C -1.005 174.770 175.800 -0.042 0.000 1.096 514 F CA 1.010 59.024 58.000 0.024 0.000 1.255 514 F CB -1.217 37.718 39.000 -0.109 0.000 0.997 514 F HN 0.407 nan 8.300 nan 0.000 0.479 515 P HA -0.178 nan 4.420 nan 0.000 0.217 515 P C 1.201 178.266 177.300 -0.391 0.000 1.151 515 P CA 1.578 64.117 63.100 -0.935 0.000 0.828 515 P CB -0.577 30.816 31.700 -0.511 0.000 0.788 516 W N 1.287 122.429 121.300 -0.263 0.000 2.269 516 W HA -0.283 4.377 4.660 0.000 0.000 0.336 516 W C 2.081 178.538 176.519 -0.103 0.000 1.333 516 W CA 1.805 59.066 57.345 -0.140 0.000 1.299 516 W CB -1.307 28.113 29.460 -0.068 0.000 1.126 516 W HN -0.149 nan 8.180 nan 0.000 0.474 517 I N 0.357 120.912 120.570 -0.025 0.000 2.567 517 I HA -0.277 3.893 4.170 0.000 0.000 0.257 517 I C 2.186 178.182 176.117 -0.201 0.000 1.184 517 I CA 1.428 62.656 61.300 -0.120 0.000 1.451 517 I CB -0.412 37.705 38.000 0.195 0.000 1.089 517 I HN 0.083 nan 8.210 nan 0.000 0.441 518 L N -0.262 120.800 121.223 -0.268 0.000 2.093 518 L HA -0.183 4.157 4.340 0.000 0.000 0.208 518 L C 2.212 178.955 176.870 -0.212 0.000 1.085 518 L CA 1.478 56.187 54.840 -0.219 0.000 0.755 518 L CB -0.856 41.030 42.059 -0.289 0.000 0.904 518 L HN 0.305 nan 8.230 nan 0.000 0.435 519 N N -0.131 118.390 118.700 -0.298 0.000 2.188 519 N HA -0.130 4.610 4.740 0.000 0.000 0.184 519 N C 1.684 176.999 175.510 -0.324 0.000 1.018 519 N CA 0.866 53.744 53.050 -0.286 0.000 0.858 519 N CB 0.064 38.363 38.487 -0.314 0.000 0.989 519 N HN -0.003 nan 8.380 nan 0.000 0.426 520 V N 0.443 120.069 119.914 -0.480 0.000 2.453 520 V HA -0.094 4.026 4.120 0.000 0.000 0.247 520 V C 1.839 177.816 176.094 -0.195 0.000 1.048 520 V CA 1.171 63.208 62.300 -0.439 0.000 1.049 520 V CB -0.339 31.078 31.823 -0.677 0.000 0.672 520 V HN 0.344 nan 8.190 nan 0.000 0.457 521 L N -0.198 120.947 121.223 -0.130 0.000 2.607 521 L HA 0.269 4.609 4.340 0.000 0.000 0.228 521 L C 1.067 177.915 176.870 -0.036 0.000 1.123 521 L CA 0.217 55.031 54.840 -0.042 0.000 0.890 521 L CB -0.361 41.704 42.059 0.009 0.000 1.103 521 L HN 0.463 nan 8.230 nan 0.000 0.468 522 N N 1.015 119.678 118.700 -0.063 0.000 2.754 522 N HA -0.196 4.544 4.740 0.000 0.000 0.248 522 N C -0.568 174.941 175.510 -0.003 0.000 1.093 522 N CA 0.431 53.460 53.050 -0.036 0.000 0.699 522 N CB -0.924 37.551 38.487 -0.020 0.000 1.016 522 N HN 0.174 nan 8.380 nan 0.000 0.552 523 L N 0.126 121.350 121.223 0.002 0.000 2.325 523 L HA 0.492 4.832 4.340 0.000 0.000 0.278 523 L C -0.055 176.850 176.870 0.058 0.000 1.023 523 L CA -0.456 54.415 54.840 0.052 0.000 0.811 523 L CB 1.244 43.358 42.059 0.090 0.000 1.249 523 L HN -0.051 nan 8.230 nan 0.000 0.431 524 K N 3.110 123.570 120.400 0.100 0.000 2.174 524 K HA 0.318 4.638 4.320 0.000 0.000 0.275 524 K C 0.836 177.543 176.600 0.179 0.000 1.015 524 K CA 0.106 56.464 56.287 0.117 0.000 0.933 524 K CB 1.534 34.118 32.500 0.141 0.000 1.025 524 K HN 0.734 nan 8.250 nan 0.000 0.463 525 A N 2.933 125.851 122.820 0.163 0.000 1.903 525 A HA -0.245 4.075 4.320 0.000 0.000 0.219 525 A C 1.935 179.727 177.584 0.346 0.000 1.191 525 A CA 1.837 54.019 52.037 0.243 0.000 0.638 525 A CB -0.738 18.378 19.000 0.194 0.000 0.823 525 A HN 0.735 nan 8.150 nan 0.000 0.451 526 F N 1.181 121.215 119.950 0.140 0.000 2.171 526 F HA -0.176 4.351 4.527 0.000 0.000 0.300 526 F C 1.838 177.809 175.800 0.285 0.000 1.090 526 F CA 2.052 60.151 58.000 0.164 0.000 1.293 526 F CB -0.202 38.794 39.000 -0.006 0.000 1.013 526 F HN 0.277 nan 8.300 nan 0.000 0.486 527 D N -0.350 120.138 120.400 0.147 0.000 2.144 527 D HA -0.211 4.429 4.640 0.000 0.000 0.200 527 D C 2.175 178.475 176.300 0.000 0.000 0.978 527 D CA 1.294 55.303 54.000 0.014 0.000 0.833 527 D CB -0.749 40.112 40.800 0.102 0.000 0.961 527 D HN 0.378 nan 8.370 nan 0.000 0.470 528 F N 1.258 121.206 119.950 -0.002 0.000 2.126 528 F HA -0.301 4.226 4.527 0.000 0.000 0.299 528 F C 2.422 178.176 175.800 -0.077 0.000 1.096 528 F CA 1.332 59.332 58.000 -0.001 0.000 1.255 528 F CB -0.473 38.602 39.000 0.125 0.000 0.997 528 F HN -0.015 nan 8.300 nan 0.000 0.479 529 Y N 1.443 121.791 120.300 0.080 0.000 2.165 529 Y HA -0.240 4.310 4.550 0.000 0.000 0.286 529 Y C 2.073 177.839 175.900 -0.223 0.000 1.155 529 Y CA 2.028 60.085 58.100 -0.073 0.000 1.164 529 Y CB -0.990 37.425 38.460 -0.075 0.000 0.978 529 Y HN 0.030 nan 8.280 nan 0.000 0.513 530 K N -0.162 119.533 120.400 -1.175 0.000 2.362 530 K HA -0.132 4.188 4.320 0.000 0.000 0.202 530 K C 1.900 178.160 176.600 -0.567 0.000 1.045 530 K CA 1.286 56.943 56.287 -1.050 0.000 0.936 530 K CB -0.247 31.888 32.500 -0.608 0.000 0.747 530 K HN 0.406 nan 8.250 nan 0.000 0.467 531 V N 0.712 120.353 119.914 -0.456 0.000 3.644 531 V HA 0.023 4.144 4.120 0.000 0.000 0.267 531 V C 1.512 177.463 176.094 -0.238 0.000 1.277 531 V CA 0.277 62.410 62.300 -0.278 0.000 1.096 531 V CB -0.036 31.638 31.823 -0.248 0.000 0.828 531 V HN 0.186 nan 8.190 nan 0.000 0.446 532 I N 0.424 120.795 120.570 -0.332 0.000 2.090 532 I HA -0.256 3.914 4.170 0.000 0.000 0.236 532 I C 2.415 178.482 176.117 -0.084 0.000 1.064 532 I CA 2.344 63.508 61.300 -0.227 0.000 1.324 532 I CB -0.458 37.414 38.000 -0.213 0.000 1.044 532 I HN 0.393 nan 8.210 nan 0.000 0.399 533 E N 0.963 121.110 120.200 -0.089 0.000 2.114 533 E HA -0.249 4.101 4.350 0.000 0.000 0.199 533 E C 2.215 178.800 176.600 -0.025 0.000 1.008 533 E CA 2.024 58.400 56.400 -0.040 0.000 0.810 533 E CB 0.054 29.732 29.700 -0.036 0.000 0.739 533 E HN 0.357 nan 8.360 nan 0.000 0.456 534 S N -0.314 115.358 115.700 -0.047 0.000 2.383 534 S HA -0.115 4.355 4.470 0.000 0.000 0.227 534 S C 1.440 176.037 174.600 -0.006 0.000 1.026 534 S CA 0.867 59.044 58.200 -0.039 0.000 0.981 534 S CB -0.365 62.801 63.200 -0.058 0.000 0.818 534 S HN 0.367 nan 8.310 nan 0.000 0.472 535 F N 2.111 121.986 119.950 -0.126 0.000 2.134 535 F HA -0.017 4.510 4.527 0.000 0.000 0.299 535 F C 1.802 177.551 175.800 -0.084 0.000 1.097 535 F CA 0.968 58.900 58.000 -0.114 0.000 1.264 535 F CB -0.298 38.612 39.000 -0.149 0.000 1.001 535 F HN 0.117 nan 8.300 nan 0.000 0.479 536 I N 0.302 120.993 120.570 0.202 0.000 2.179 536 I HA -0.336 3.834 4.170 0.000 0.000 0.242 536 I C 2.259 178.386 176.117 0.016 0.000 1.088 536 I CA 1.549 62.921 61.300 0.120 0.000 1.357 536 I CB -0.476 37.566 38.000 0.069 0.000 1.051 536 I HN 0.067 nan 8.210 nan 0.000 0.409 537 K N 0.890 121.282 120.400 -0.014 0.000 2.147 537 K HA -0.121 4.199 4.320 0.000 0.000 0.205 537 K C 2.092 178.645 176.600 -0.078 0.000 1.049 537 K CA 1.509 57.771 56.287 -0.041 0.000 0.936 537 K CB -0.267 32.207 32.500 -0.044 0.000 0.722 537 K HN 0.322 nan 8.250 nan 0.000 0.446 538 A N 1.193 123.936 122.820 -0.128 0.000 2.067 538 A HA -0.070 4.250 4.320 0.000 0.000 0.217 538 A C 0.968 178.433 177.584 -0.198 0.000 1.156 538 A CA 0.721 52.649 52.037 -0.181 0.000 0.683 538 A CB 0.125 18.975 19.000 -0.250 0.000 0.808 538 A HN 0.107 nan 8.150 nan 0.000 0.455 539 E N -0.013 120.071 120.200 -0.193 0.000 2.751 539 E HA 0.440 4.790 4.350 0.000 0.000 0.219 539 E C 1.105 177.667 176.600 -0.063 0.000 1.060 539 E CA -0.091 56.215 56.400 -0.156 0.000 0.893 539 E CB -0.182 29.386 29.700 -0.220 0.000 1.300 539 E HN 0.172 nan 8.360 nan 0.000 0.433 540 G N 2.868 111.635 108.800 -0.055 0.000 2.485 540 G HA2 -0.286 3.674 3.960 0.000 0.000 0.221 540 G HA3 -0.286 3.674 3.960 0.000 0.000 0.221 540 G C 1.132 176.022 174.900 -0.016 0.000 1.115 540 G CA 0.415 45.497 45.100 -0.030 0.000 0.751 540 G HN 0.394 nan 8.290 nan 0.000 0.567 541 N N 0.218 118.907 118.700 -0.018 0.000 2.571 541 N HA 0.049 4.790 4.740 0.000 0.000 0.189 541 N C 0.751 176.266 175.510 0.009 0.000 1.154 541 N CA -0.025 53.021 53.050 -0.007 0.000 0.907 541 N CB -0.003 38.478 38.487 -0.010 0.000 0.977 541 N HN 0.291 nan 8.380 nan 0.000 0.449 542 L N 2.020 123.256 121.223 0.021 0.000 2.513 542 L HA -0.014 4.326 4.340 0.000 0.000 0.272 542 L C 1.091 177.980 176.870 0.033 0.000 1.187 542 L CA 0.027 54.896 54.840 0.047 0.000 0.895 542 L CB 0.182 42.289 42.059 0.080 0.000 1.147 542 L HN 0.168 nan 8.230 nan 0.000 0.483 543 T N 0.440 115.012 114.554 0.030 0.000 2.813 543 T HA 0.072 4.422 4.350 0.000 0.000 0.297 543 T C 1.141 175.855 174.700 0.024 0.000 1.036 543 T CA -0.509 61.602 62.100 0.020 0.000 1.044 543 T CB 1.028 69.902 68.868 0.010 0.000 0.993 543 T HN 0.655 nan 8.240 nan 0.000 0.535 544 R N 0.294 120.804 120.500 0.018 0.000 2.127 544 R HA -0.122 4.218 4.340 0.000 0.000 0.238 544 R C 1.928 178.243 176.300 0.025 0.000 1.134 544 R CA 1.708 57.819 56.100 0.019 0.000 0.975 544 R CB -0.225 30.084 30.300 0.014 0.000 0.865 544 R HN 0.783 nan 8.270 nan 0.000 0.447 545 E N -0.354 119.860 120.200 0.023 0.000 2.158 545 E HA -0.140 4.210 4.350 0.000 0.000 0.191 545 E C 1.533 178.162 176.600 0.048 0.000 0.982 545 E CA 0.913 57.329 56.400 0.027 0.000 0.823 545 E CB -0.088 29.618 29.700 0.010 0.000 0.766 545 E HN 0.186 nan 8.360 nan 0.000 0.468 546 M N -0.099 119.530 119.600 0.048 0.000 2.254 546 M HA 0.056 4.536 4.480 0.000 0.000 0.265 546 M C 1.548 177.904 176.300 0.093 0.000 1.066 546 M CA 1.243 56.590 55.300 0.079 0.000 1.123 546 M CB 0.021 32.663 32.600 0.070 0.000 1.388 546 M HN 0.082 nan 8.290 nan 0.000 0.425 547 I N -0.769 119.836 120.570 0.059 0.000 2.353 547 I HA -0.229 3.941 4.170 0.000 0.000 0.248 547 I C 1.859 177.984 176.117 0.014 0.000 1.119 547 I CA 0.806 62.127 61.300 0.035 0.000 1.417 547 I CB -0.379 37.637 38.000 0.026 0.000 1.078 547 I HN 0.096 nan 8.210 nan 0.000 0.421 548 K N -0.058 120.361 120.400 0.031 0.000 2.209 548 K HA -0.218 4.102 4.320 0.000 0.000 0.204 548 K C 1.970 178.586 176.600 0.027 0.000 1.048 548 K CA 1.214 57.512 56.287 0.018 0.000 0.940 548 K CB -0.440 32.082 32.500 0.037 0.000 0.729 548 K HN 0.359 nan 8.250 nan 0.000 0.451 549 H N -0.055 118.997 119.070 -0.031 0.000 2.294 549 H HA 0.107 4.663 4.556 0.000 0.000 0.306 549 H C 1.629 176.915 175.328 -0.070 0.000 1.065 549 H CA 1.592 57.623 56.048 -0.028 0.000 1.343 549 H CB -0.190 29.573 29.762 0.003 0.000 1.396 549 H HN 0.010 nan 8.280 nan 0.000 0.506 550 L N 0.481 121.632 121.223 -0.120 0.000 2.081 550 L HA -0.216 4.124 4.340 0.000 0.000 0.212 550 L C 2.615 179.331 176.870 -0.256 0.000 1.080 550 L CA 2.026 56.740 54.840 -0.210 0.000 0.754 550 L CB -0.531 41.461 42.059 -0.113 0.000 0.893 550 L HN 0.547 nan 8.230 nan 0.000 0.433 551 E N 0.401 120.470 120.200 -0.219 0.000 2.072 551 E HA -0.284 4.066 4.350 0.000 0.000 0.191 551 E C 2.301 178.608 176.600 -0.487 0.000 0.985 551 E CA 1.049 57.260 56.400 -0.314 0.000 0.801 551 E CB 0.064 29.609 29.700 -0.258 0.000 0.750 551 E HN 0.163 nan 8.360 nan 0.000 0.452 552 R N 0.590 120.882 120.500 -0.348 0.000 2.120 552 R HA -0.097 4.243 4.340 0.000 0.000 0.234 552 R C 2.221 178.382 176.300 -0.231 0.000 1.123 552 R CA 1.707 57.661 56.100 -0.242 0.000 0.975 552 R CB -1.097 29.144 30.300 -0.098 0.000 0.866 552 R HN 0.309 nan 8.270 nan 0.000 0.446 553 C N -0.100 118.947 119.300 -0.422 0.000 2.429 553 C HA -0.021 4.439 4.460 0.000 0.000 0.277 553 C C 2.437 177.164 174.990 -0.439 0.000 1.262 553 C CA 0.937 59.529 59.018 -0.709 0.000 1.733 553 C CB -0.796 26.202 27.740 -1.238 0.000 2.010 553 C HN 0.623 nan 8.230 nan 0.000 0.483 554 E N -0.204 119.831 120.200 -0.276 0.000 2.110 554 E HA -0.207 4.143 4.350 0.000 0.000 0.193 554 E C 1.722 178.369 176.600 0.078 0.000 0.988 554 E CA 1.174 57.533 56.400 -0.069 0.000 0.804 554 E CB -0.145 29.514 29.700 -0.068 0.000 0.745 554 E HN 0.777 nan 8.360 nan 0.000 0.458 555 H N -1.048 118.008 119.070 -0.023 0.000 2.462 555 H HA 0.069 4.625 4.556 0.000 0.000 0.292 555 H C 2.031 177.391 175.328 0.054 0.000 1.049 555 H CA 0.489 56.549 56.048 0.020 0.000 1.334 555 H CB 0.295 30.066 29.762 0.016 0.000 1.404 555 H HN 0.016 nan 8.280 nan 0.000 0.544 556 R N 0.139 120.748 120.500 0.182 0.000 2.200 556 R HA 0.010 4.350 4.340 0.000 0.000 0.208 556 R C 1.929 178.363 176.300 0.224 0.000 1.033 556 R CA 0.558 56.778 56.100 0.201 0.000 1.000 556 R CB 0.178 30.622 30.300 0.242 0.000 0.906 556 R HN 0.312 nan 8.270 nan 0.000 0.462 557 I N 0.315 121.007 120.570 0.204 0.000 2.333 557 I HA -0.209 3.961 4.170 0.000 0.000 0.246 557 I C 2.278 178.481 176.117 0.144 0.000 1.106 557 I CA 1.222 62.642 61.300 0.200 0.000 1.411 557 I CB -0.064 38.055 38.000 0.198 0.000 1.082 557 I HN 0.127 nan 8.210 nan 0.000 0.420 558 M N 0.363 120.045 119.600 0.137 0.000 2.175 558 M HA -0.193 4.287 4.480 0.000 0.000 0.264 558 M C 2.203 178.708 176.300 0.340 0.000 1.063 558 M CA 1.743 57.144 55.300 0.168 0.000 1.119 558 M CB -0.422 32.252 32.600 0.124 0.000 1.377 558 M HN 0.288 nan 8.290 nan 0.000 0.415 559 E N -0.476 119.868 120.200 0.241 0.000 2.358 559 E HA -0.082 4.268 4.350 0.000 0.000 0.195 559 E C 1.318 178.052 176.600 0.224 0.000 1.010 559 E CA 1.400 57.912 56.400 0.186 0.000 0.856 559 E CB 0.159 29.919 29.700 0.100 0.000 0.795 559 E HN 0.510 nan 8.360 nan 0.000 0.504 560 S N -0.685 115.219 115.700 0.340 0.000 3.299 560 S HA 0.022 4.492 4.470 0.000 0.000 0.213 560 S C 1.594 176.381 174.600 0.311 0.000 0.997 560 S CA -0.056 58.342 58.200 0.330 0.000 1.189 560 S CB -0.913 62.389 63.200 0.170 0.000 1.106 560 S HN 0.144 nan 8.310 nan 0.000 0.403 561 L N 2.267 123.621 121.223 0.218 0.000 2.043 561 L HA 0.010 4.350 4.340 0.000 0.000 0.212 561 L C 2.865 179.804 176.870 0.116 0.000 1.075 561 L CA 1.857 56.791 54.840 0.156 0.000 0.752 561 L CB -0.606 41.544 42.059 0.152 0.000 0.891 561 L HN 0.650 nan 8.230 nan 0.000 0.432 562 A N -1.888 120.957 122.820 0.042 0.000 2.238 562 A HA -0.089 4.231 4.320 0.000 0.000 0.208 562 A C 1.235 178.563 177.584 -0.427 0.000 1.177 562 A CA 0.179 52.108 52.037 -0.179 0.000 0.804 562 A CB -0.632 18.203 19.000 -0.274 0.000 0.823 562 A HN 0.578 nan 8.150 nan 0.000 0.482 563 W N -0.438 120.852 121.300 -0.017 0.000 3.132 563 W HA 0.419 5.079 4.660 0.000 0.000 0.364 563 W C 0.045 176.717 176.519 0.256 0.000 1.129 563 W CA -0.602 56.753 57.345 0.017 0.000 1.815 563 W CB -0.213 29.278 29.460 0.052 0.000 1.099 563 W HN 0.009 nan 8.180 nan 0.000 0.605 564 L N 0.524 121.947 121.223 0.333 0.000 2.473 564 L HA 0.045 4.385 4.340 0.000 0.000 0.268 564 L C 1.754 178.835 176.870 0.351 0.000 1.215 564 L CA 0.116 55.124 54.840 0.281 0.000 0.823 564 L CB 0.457 42.612 42.059 0.161 0.000 1.099 564 L HN -0.176 nan 8.230 nan 0.000 0.483 565 S N 0.091 115.901 115.700 0.185 0.000 2.500 565 S HA -0.128 4.342 4.470 0.000 0.000 0.239 565 S C 0.892 175.559 174.600 0.112 0.000 0.989 565 S CA 1.198 59.441 58.200 0.072 0.000 0.951 565 S CB -0.435 62.756 63.200 -0.015 0.000 0.759 565 S HN 0.845 nan 8.310 nan 0.000 0.523 566 D N 0.493 120.973 120.400 0.134 0.000 2.427 566 D HA 0.136 4.776 4.640 0.000 0.000 0.224 566 D C -0.000 176.376 176.300 0.127 0.000 1.157 566 D CA -0.156 53.908 54.000 0.108 0.000 0.828 566 D CB -0.142 40.699 40.800 0.068 0.000 0.974 566 D HN 0.056 nan 8.370 nan 0.000 0.498 567 S N 0.663 116.475 115.700 0.187 0.000 2.457 567 S HA 0.373 4.843 4.470 0.000 0.000 0.289 567 S C -1.677 172.928 174.600 0.009 0.000 1.163 567 S CA -1.402 56.839 58.200 0.068 0.000 1.078 567 S CB 1.530 64.678 63.200 -0.086 0.000 0.987 567 S HN -0.170 nan 8.310 nan 0.000 0.482 568 P HA -0.101 nan 4.420 nan 0.000 0.219 568 P C 1.648 178.803 177.300 -0.243 0.000 1.146 568 P CA 0.385 63.477 63.100 -0.012 0.000 0.808 568 P CB 0.020 31.806 31.700 0.144 0.000 0.779 569 L N -1.692 119.127 121.223 -0.673 0.000 2.197 569 L HA -0.211 4.129 4.340 0.000 0.000 0.215 569 L C 1.710 178.173 176.870 -0.678 0.000 1.095 569 L CA 2.030 56.223 54.840 -1.079 0.000 0.764 569 L CB -0.748 40.408 42.059 -1.506 0.000 0.897 569 L HN -0.034 nan 8.230 nan 0.000 0.436 570 F N 0.045 119.854 119.950 -0.235 0.000 2.293 570 F HA -0.115 4.412 4.527 0.000 0.000 0.297 570 F C 2.248 178.002 175.800 -0.077 0.000 1.089 570 F CA 0.901 58.832 58.000 -0.115 0.000 1.377 570 F CB -0.432 38.537 39.000 -0.052 0.000 1.051 570 F HN 0.111 nan 8.300 nan 0.000 0.511 571 D N -0.318 120.129 120.400 0.077 0.000 2.317 571 D HA -0.053 4.587 4.640 0.000 0.000 0.211 571 D C 2.172 178.481 176.300 0.014 0.000 0.966 571 D CA 0.555 54.586 54.000 0.052 0.000 0.876 571 D CB -0.040 40.790 40.800 0.051 0.000 0.927 571 D HN 0.138 nan 8.370 nan 0.000 0.519 572 L N 0.245 121.439 121.223 -0.048 0.000 2.095 572 L HA 0.070 4.410 4.340 0.000 0.000 0.204 572 L C 2.096 178.946 176.870 -0.035 0.000 1.080 572 L CA 0.935 55.748 54.840 -0.045 0.000 0.759 572 L CB -0.162 41.834 42.059 -0.105 0.000 0.914 572 L HN -0.011 nan 8.230 nan 0.000 0.439 573 I N -0.795 119.740 120.570 -0.058 0.000 2.233 573 I HA -0.301 3.869 4.170 0.000 0.000 0.243 573 I C 2.458 178.597 176.117 0.036 0.000 1.093 573 I CA 1.138 62.433 61.300 -0.009 0.000 1.380 573 I CB -0.285 37.718 38.000 0.006 0.000 1.067 573 I HN 0.242 nan 8.210 nan 0.000 0.413 574 K N 0.484 120.918 120.400 0.057 0.000 2.103 574 K HA -0.239 4.081 4.320 0.000 0.000 0.207 574 K C 2.211 178.835 176.600 0.040 0.000 1.048 574 K CA 1.401 57.723 56.287 0.058 0.000 0.930 574 K CB 0.110 32.650 32.500 0.066 0.000 0.716 574 K HN 0.241 nan 8.250 nan 0.000 0.444 575 Q N 0.082 119.902 119.800 0.034 0.000 2.096 575 Q HA -0.093 4.248 4.340 0.000 0.000 0.197 575 Q C 2.270 178.287 176.000 0.028 0.000 0.964 575 Q CA 1.600 57.421 55.803 0.030 0.000 0.838 575 Q CB -0.225 28.531 28.738 0.030 0.000 0.906 575 Q HN 0.475 nan 8.270 nan 0.000 0.444 576 S N 0.774 116.491 115.700 0.027 0.000 2.387 576 S HA -0.226 4.244 4.470 0.000 0.000 0.230 576 S C 1.926 176.543 174.600 0.028 0.000 1.035 576 S CA 1.502 59.718 58.200 0.028 0.000 1.014 576 S CB -0.093 63.124 63.200 0.027 0.000 0.836 576 S HN 0.070 nan 8.310 nan 0.000 0.466 577 K N 2.068 122.486 120.400 0.031 0.000 1.991 577 K HA 0.002 4.322 4.320 0.000 0.000 0.212 577 K C 0.793 177.408 176.600 0.026 0.000 1.049 577 K CA 1.610 57.916 56.287 0.031 0.000 0.932 577 K CB -0.787 31.734 32.500 0.035 0.000 0.717 577 K HN 0.566 nan 8.250 nan 0.000 0.441 578 D N 0.000 120.415 120.400 0.025 0.000 6.856 578 D HA 0.000 4.640 4.640 0.000 0.000 0.175 578 D CA 0.000 54.013 54.000 0.022 0.000 0.868 578 D CB 0.000 40.813 40.800 0.022 0.000 0.688 578 D HN 0.000 nan 8.370 nan 0.000 0.683