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 3mbk_1_B DATA FIRST_RESID 373 DATA SEQUENCE RCLFVCRHGE RMDVVFGKYW LSQCFDAKGR YIRTNLNMPH SLPQRSGGFR DATA SEQUENCE DYEKDAPITV FGCMQARLVG EALLESNTVI DHVYCSPSLR CVQTAHNILK DATA SEQUENCE GLQQDNHLKI RVEPGLFEWT KWVAGSTLPA WIPPSELAAA NLSVDTTYRP DATA SEQUENCE HIPVSKLAIS ESYDTYINRS FQVTKEIISE CKSKGNNILI VAHASSLEAC DATA SEQUENCE TCQLQGLSPQ NSKDFVQMVR KIPYLGFCSC EELGETGIWQ LTDPPILPLT DATA SEQUENCE HGPTGGFNWR ETLL 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 373 R HA 0.000 nan 4.340 nan 0.000 0.208 373 R C 0.000 176.255 176.300 -0.075 0.000 0.893 373 R CA 0.000 56.057 56.100 -0.071 0.000 0.921 373 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 374 C N 2.888 122.138 119.300 -0.082 0.000 2.455 374 C HA 0.575 5.035 4.460 -0.000 0.000 0.320 374 C C -0.461 174.345 174.990 -0.306 0.000 1.226 374 C CA -0.713 58.184 59.018 -0.202 0.000 1.569 374 C CB 1.357 28.791 27.740 -0.509 0.000 2.200 374 C HN 0.678 nan 8.230 nan 0.000 0.491 375 L N 4.033 125.170 121.223 -0.143 0.000 2.280 375 L HA 0.668 5.008 4.340 -0.000 0.000 0.287 375 L C -1.151 175.593 176.870 -0.210 0.000 1.023 375 L CA 0.235 54.954 54.840 -0.200 0.000 0.819 375 L CB -0.060 41.911 42.059 -0.146 0.000 1.212 375 L HN 0.479 nan 8.230 nan 0.000 0.420 376 F N 4.809 124.758 119.950 -0.003 0.000 2.404 376 F HA 0.636 5.163 4.527 -0.000 0.000 0.339 376 F C 0.087 175.720 175.800 -0.279 0.000 1.105 376 F CA -0.871 57.024 58.000 -0.175 0.000 1.087 376 F CB 1.600 40.516 39.000 -0.140 0.000 1.143 376 F HN 0.101 nan 8.300 nan 0.000 0.491 377 V N 2.611 122.400 119.914 -0.207 0.000 2.577 377 V HA 0.623 4.743 4.120 -0.000 0.000 0.303 377 V C -0.464 175.444 176.094 -0.309 0.000 1.042 377 V CA -0.917 61.274 62.300 -0.182 0.000 0.872 377 V CB 1.658 33.438 31.823 -0.072 0.000 0.998 377 V HN 1.058 nan 8.190 nan 0.000 0.423 378 C N 3.212 122.389 119.300 -0.204 0.000 2.994 378 C HA 0.863 5.323 4.460 -0.000 0.000 0.304 378 C C -0.285 174.700 174.990 -0.009 0.000 1.273 378 C CA -1.101 57.847 59.018 -0.116 0.000 1.537 378 C CB 1.815 29.520 27.740 -0.059 0.000 2.001 378 C HN 1.027 nan 8.230 nan 0.000 0.471 379 R N 0.679 121.183 120.500 0.006 0.000 2.531 379 R HA 0.456 4.796 4.340 -0.000 0.000 0.273 379 R C 0.494 176.771 176.300 -0.037 0.000 1.070 379 R CA -0.079 55.998 56.100 -0.038 0.000 1.112 379 R CB 0.559 30.798 30.300 -0.101 0.000 1.049 379 R HN 1.048 nan 8.270 nan 0.000 0.508 380 H N 0.525 119.642 119.070 0.078 0.000 2.871 380 H HA 0.226 4.782 4.556 -0.000 0.000 0.377 380 H C 0.370 175.772 175.328 0.123 0.000 1.307 380 H CA 0.021 56.113 56.048 0.074 0.000 1.449 380 H CB 0.213 29.996 29.762 0.035 0.000 1.452 380 H HN 0.688 nan 8.280 nan 0.000 0.619 381 G N -0.525 108.410 108.800 0.224 0.000 2.580 381 G HA2 0.151 4.111 3.960 -0.000 0.000 0.278 381 G HA3 0.151 4.111 3.960 -0.000 0.000 0.278 381 G C -0.667 174.106 174.900 -0.211 0.000 1.212 381 G CA -0.650 44.481 45.100 0.052 0.000 0.939 381 G HN 0.943 nan 8.290 nan 0.000 0.513 382 E N -0.220 119.551 120.200 -0.716 0.000 2.708 382 E HA -0.036 4.314 4.350 -0.000 0.000 0.260 382 E C 0.568 176.896 176.600 -0.455 0.000 0.937 382 E CA 0.190 55.858 56.400 -1.219 0.000 0.953 382 E CB 0.295 29.645 29.700 -0.583 0.000 0.915 382 E HN 0.471 nan 8.360 nan 0.000 0.487 383 R N 3.933 124.239 120.500 -0.324 0.000 2.407 383 R HA 0.246 4.586 4.340 -0.000 0.000 0.303 383 R C 0.704 176.910 176.300 -0.158 0.000 0.981 383 R CA -0.743 55.273 56.100 -0.140 0.000 0.905 383 R CB 0.808 31.077 30.300 -0.052 0.000 1.099 383 R HN 0.588 nan 8.270 nan 0.000 0.459 384 M N 2.078 121.536 119.600 -0.238 0.000 2.159 384 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 384 M C 1.165 177.203 176.300 -0.437 0.000 1.063 384 M CA 2.088 57.229 55.300 -0.265 0.000 1.110 384 M CB -0.249 32.061 32.600 -0.483 0.000 1.374 384 M HN 0.869 nan 8.290 nan 0.000 0.411 385 D N -1.089 118.872 120.400 -0.731 0.000 2.178 385 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 385 D C 1.831 178.038 176.300 -0.155 0.000 0.974 385 D CA 1.316 54.911 54.000 -0.675 0.000 0.841 385 D CB -0.985 39.529 40.800 -0.478 0.000 0.953 385 D HN 0.351 nan 8.370 nan 0.000 0.478 386 V N 0.691 120.551 119.914 -0.091 0.000 2.323 386 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 386 V C 2.864 178.927 176.094 -0.052 0.000 1.041 386 V CA 1.079 63.376 62.300 -0.005 0.000 1.025 386 V CB -0.241 31.637 31.823 0.091 0.000 0.656 386 V HN 0.102 nan 8.190 nan 0.000 0.451 387 V N -0.718 119.109 119.914 -0.145 0.000 2.295 387 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 387 V C 1.961 177.776 176.094 -0.465 0.000 1.049 387 V CA 2.154 64.223 62.300 -0.385 0.000 1.024 387 V CB -0.625 30.802 31.823 -0.660 0.000 0.648 387 V HN 0.520 nan 8.190 nan 0.000 0.447 388 F N -0.146 119.839 119.950 0.058 0.000 2.695 388 F HA 0.554 5.081 4.527 -0.000 0.000 0.303 388 F C 1.438 177.368 175.800 0.217 0.000 1.091 388 F CA 0.447 58.536 58.000 0.148 0.000 1.300 388 F CB -0.215 38.908 39.000 0.206 0.000 1.071 388 F HN 0.290 nan 8.300 nan 0.000 0.578 389 G N 0.683 109.642 108.800 0.266 0.000 2.632 389 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.224 389 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.224 389 G C 0.822 175.906 174.900 0.306 0.000 1.341 389 G CA 0.084 45.321 45.100 0.229 0.000 0.880 389 G HN 0.231 nan 8.290 nan 0.000 0.566 390 K N -1.122 119.377 120.400 0.164 0.000 2.063 390 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 390 K C 1.453 178.030 176.600 -0.038 0.000 1.048 390 K CA 2.187 58.467 56.287 -0.012 0.000 0.928 390 K CB -0.209 32.127 32.500 -0.275 0.000 0.713 390 K HN 0.494 nan 8.250 nan 0.000 0.442 391 Y N 0.478 120.904 120.300 0.209 0.000 2.811 391 Y HA 0.055 4.605 4.550 -0.000 0.000 0.330 391 Y C 1.016 177.027 175.900 0.184 0.000 1.081 391 Y CA -0.935 57.252 58.100 0.145 0.000 1.408 391 Y CB -0.326 38.195 38.460 0.101 0.000 1.235 391 Y HN 0.275 nan 8.280 nan 0.000 0.529 392 W N -0.259 121.196 121.300 0.258 0.000 2.374 392 W HA -0.169 4.491 4.660 -0.000 0.000 0.288 392 W C 0.527 177.178 176.519 0.219 0.000 1.218 392 W CA 0.780 58.273 57.345 0.247 0.000 1.245 392 W CB -1.009 28.618 29.460 0.278 0.000 1.126 392 W HN 0.253 nan 8.180 nan 0.000 0.545 393 L N 2.544 123.445 121.223 -0.535 0.000 2.079 393 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 393 L C 3.052 179.917 176.870 -0.008 0.000 1.081 393 L CA 2.302 56.914 54.840 -0.380 0.000 0.752 393 L CB -1.101 40.810 42.059 -0.247 0.000 0.896 393 L HN 0.085 nan 8.230 nan 0.000 0.433 394 S N -0.854 114.864 115.700 0.029 0.000 2.474 394 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 394 S C 1.614 176.194 174.600 -0.033 0.000 0.997 394 S CA 0.671 58.882 58.200 0.019 0.000 0.949 394 S CB -0.250 62.979 63.200 0.048 0.000 0.766 394 S HN 0.544 nan 8.310 nan 0.000 0.517 395 Q N 0.127 119.916 119.800 -0.018 0.000 2.320 395 Q HA 0.239 4.579 4.340 -0.000 0.000 0.201 395 Q C 0.903 176.759 176.000 -0.240 0.000 0.910 395 Q CA 0.422 56.162 55.803 -0.104 0.000 0.946 395 Q CB 0.292 28.988 28.738 -0.069 0.000 1.062 395 Q HN 0.920 nan 8.270 nan 0.000 0.503 396 C N -3.131 115.998 119.300 -0.285 0.000 3.823 396 C HA 0.498 4.958 4.460 -0.000 0.000 0.312 396 C C -0.652 173.756 174.990 -0.971 0.000 2.628 396 C CA -0.964 57.690 59.018 -0.607 0.000 1.581 396 C CB -0.977 26.453 27.740 -0.518 0.000 3.295 396 C HN 0.038 nan 8.230 nan 0.000 0.382 397 F N 2.604 122.370 119.950 -0.308 0.000 2.569 397 F HA 0.612 5.139 4.527 -0.000 0.000 0.312 397 F C 0.075 175.628 175.800 -0.412 0.000 1.109 397 F CA -0.306 57.436 58.000 -0.430 0.000 0.919 397 F CB 1.520 40.042 39.000 -0.797 0.000 1.211 397 F HN 0.212 nan 8.300 nan 0.000 0.446 398 D N 1.207 121.500 120.400 -0.179 0.000 2.506 398 D HA 0.458 5.098 4.640 -0.000 0.000 0.272 398 D C 0.903 177.111 176.300 -0.153 0.000 1.214 398 D CA -0.515 53.393 54.000 -0.153 0.000 1.067 398 D CB 0.579 41.307 40.800 -0.120 0.000 1.117 398 D HN 0.505 nan 8.370 nan 0.000 0.578 399 A N -0.780 121.987 122.820 -0.089 0.000 2.172 399 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 399 A C 1.539 179.109 177.584 -0.024 0.000 1.154 399 A CA 0.895 52.903 52.037 -0.049 0.000 0.701 399 A CB -0.590 18.393 19.000 -0.028 0.000 0.789 399 A HN 0.514 nan 8.150 nan 0.000 0.465 400 K N -1.254 119.128 120.400 -0.031 0.000 2.410 400 K HA 0.288 4.608 4.320 -0.000 0.000 0.200 400 K C 0.937 177.550 176.600 0.021 0.000 1.023 400 K CA 0.381 56.672 56.287 0.007 0.000 1.149 400 K CB 0.150 32.657 32.500 0.011 0.000 0.859 400 K HN 0.525 nan 8.250 nan 0.000 0.514 401 G N 2.207 110.961 108.800 -0.078 0.000 2.155 401 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 401 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 401 G C -0.222 174.726 174.900 0.080 0.000 0.983 401 G CA 0.070 45.093 45.100 -0.129 0.000 0.676 401 G HN 0.293 nan 8.290 nan 0.000 0.528 402 R N -0.823 119.734 120.500 0.095 0.000 2.428 402 R HA 0.489 4.829 4.340 -0.000 0.000 0.294 402 R C 0.021 176.422 176.300 0.169 0.000 1.000 402 R CA -0.922 55.285 56.100 0.177 0.000 0.960 402 R CB 0.966 31.314 30.300 0.080 0.000 1.076 402 R HN 0.237 nan 8.270 nan 0.000 0.475 403 Y N 3.693 124.021 120.300 0.046 0.000 2.544 403 Y HA 0.191 4.741 4.550 0.000 0.000 0.330 403 Y C -0.352 175.390 175.900 -0.263 0.000 1.136 403 Y CA 0.341 58.246 58.100 -0.324 0.000 1.417 403 Y CB 0.395 38.717 38.460 -0.230 0.000 1.229 403 Y HN 0.422 nan 8.280 nan 0.000 0.532 404 I N 8.252 128.209 120.570 -1.021 0.000 2.611 404 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 404 I C -0.958 174.660 176.117 -0.833 0.000 1.184 404 I CA -0.963 59.880 61.300 -0.761 0.000 1.054 404 I CB 1.842 39.616 38.000 -0.378 0.000 1.257 404 I HN 0.646 nan 8.210 nan 0.000 0.435 405 R N 3.308 123.356 120.500 -0.754 0.000 2.490 405 R HA 0.412 4.752 4.340 -0.000 0.000 0.280 405 R C 0.313 176.405 176.300 -0.347 0.000 1.077 405 R CA -0.160 55.607 56.100 -0.555 0.000 1.065 405 R CB 0.722 30.794 30.300 -0.380 0.000 1.003 405 R HN 0.658 nan 8.270 nan 0.000 0.470 406 T N -1.762 112.604 114.554 -0.312 0.000 3.091 406 T HA 0.189 4.539 4.350 -0.000 0.000 0.277 406 T C 0.126 174.741 174.700 -0.142 0.000 0.996 406 T CA -0.537 61.437 62.100 -0.212 0.000 0.897 406 T CB -0.084 68.658 68.868 -0.210 0.000 1.109 406 T HN 0.664 nan 8.240 nan 0.000 0.534 407 N N 0.428 119.042 118.700 -0.143 0.000 2.405 407 N HA 0.303 5.043 4.740 -0.000 0.000 0.274 407 N C 0.072 175.595 175.510 0.022 0.000 1.170 407 N CA -0.484 52.560 53.050 -0.011 0.000 0.848 407 N CB 1.975 40.493 38.487 0.053 0.000 1.629 407 N HN 0.034 nan 8.380 nan 0.000 0.481 408 L N 1.391 122.667 121.223 0.090 0.000 2.551 408 L HA 0.009 4.349 4.340 -0.000 0.000 0.228 408 L C 1.476 178.453 176.870 0.178 0.000 1.153 408 L CA 0.583 55.484 54.840 0.101 0.000 0.851 408 L CB -0.340 41.794 42.059 0.125 0.000 0.959 408 L HN 0.474 nan 8.230 nan 0.000 0.451 409 N N 0.084 118.933 118.700 0.248 0.000 2.398 409 N HA 0.075 4.815 4.740 -0.000 0.000 0.188 409 N C 0.255 175.926 175.510 0.267 0.000 1.122 409 N CA 0.210 53.460 53.050 0.334 0.000 0.866 409 N CB 0.227 38.938 38.487 0.373 0.000 0.970 409 N HN 0.175 nan 8.380 nan 0.000 0.462 410 M N 1.392 121.076 119.600 0.139 0.000 2.318 410 M HA 0.370 4.850 4.480 -0.000 0.000 0.347 410 M C -2.092 174.260 176.300 0.087 0.000 1.175 410 M CA -1.940 53.415 55.300 0.091 0.000 1.075 410 M CB 1.637 34.217 32.600 -0.035 0.000 1.614 410 M HN -0.098 nan 8.290 nan 0.000 0.456 411 P HA 0.091 nan 4.420 nan 0.000 0.275 411 P C -0.393 176.987 177.300 0.133 0.000 1.266 411 P CA 0.042 63.208 63.100 0.110 0.000 0.793 411 P CB 0.605 32.334 31.700 0.050 0.000 1.074 412 H N -1.581 117.550 119.070 0.102 0.000 2.495 412 H HA 0.060 4.616 4.556 0.000 0.000 0.287 412 H C 0.878 176.305 175.328 0.165 0.000 1.033 412 H CA 1.103 57.231 56.048 0.133 0.000 1.307 412 H CB 0.033 29.837 29.762 0.070 0.000 1.401 412 H HN 0.462 nan 8.280 nan 0.000 0.555 413 S N -0.744 115.017 115.700 0.101 0.000 2.579 413 S HA 0.611 5.081 4.470 -0.000 0.000 0.272 413 S C -1.236 173.119 174.600 -0.408 0.000 1.141 413 S CA -1.117 57.026 58.200 -0.095 0.000 0.843 413 S CB 2.026 65.238 63.200 0.020 0.000 1.122 413 S HN 0.079 nan 8.310 nan 0.000 0.468 414 L N 1.096 122.012 121.223 -0.513 0.000 2.388 414 L HA 0.628 4.968 4.340 -0.000 0.000 0.264 414 L C -2.497 174.388 176.870 0.025 0.000 0.998 414 L CA -2.335 52.335 54.840 -0.282 0.000 0.817 414 L CB 2.222 44.000 42.059 -0.469 0.000 1.338 414 L HN 0.543 nan 8.230 nan 0.000 0.414 415 P HA 0.080 nan 4.420 nan 0.000 0.269 415 P C -1.130 176.318 177.300 0.245 0.000 1.209 415 P CA -0.415 62.787 63.100 0.170 0.000 0.776 415 P CB 0.360 32.148 31.700 0.147 0.000 0.876 416 Q N 2.222 122.121 119.800 0.164 0.000 2.314 416 Q HA 0.233 4.573 4.340 -0.000 0.000 0.258 416 Q C 0.213 176.261 176.000 0.081 0.000 0.954 416 Q CA 0.359 56.253 55.803 0.152 0.000 0.890 416 Q CB 1.032 29.836 28.738 0.109 0.000 1.210 416 Q HN 0.414 nan 8.270 nan 0.000 0.410 417 R N 0.215 120.738 120.500 0.038 0.000 2.778 417 R HA 0.243 4.583 4.340 -0.000 0.000 0.277 417 R C 1.369 177.643 176.300 -0.043 0.000 0.977 417 R CA -0.220 55.847 56.100 -0.056 0.000 0.950 417 R CB 1.186 31.365 30.300 -0.202 0.000 1.165 417 R HN 0.776 nan 8.270 nan 0.000 0.474 418 S N 0.394 116.063 115.700 -0.052 0.000 2.382 418 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 418 S C 1.619 176.184 174.600 -0.058 0.000 1.027 418 S CA 1.152 59.327 58.200 -0.042 0.000 0.991 418 S CB -0.220 62.956 63.200 -0.040 0.000 0.823 418 S HN 0.841 nan 8.310 nan 0.000 0.469 419 G N 0.726 109.471 108.800 -0.092 0.000 3.181 419 G HA2 0.497 4.457 3.960 -0.000 0.000 0.219 419 G HA3 0.497 4.457 3.960 -0.000 0.000 0.219 419 G C 0.816 175.635 174.900 -0.134 0.000 1.182 419 G CA 0.025 45.057 45.100 -0.114 0.000 0.791 419 G HN 1.115 nan 8.290 nan 0.000 0.537 420 G N 0.047 108.794 108.800 -0.089 0.000 2.750 420 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.228 420 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.228 420 G C 0.686 175.510 174.900 -0.126 0.000 1.367 420 G CA 0.115 45.185 45.100 -0.049 0.000 0.871 420 G HN 0.943 nan 8.290 nan 0.000 0.560 421 F N -0.018 119.793 119.950 -0.232 0.000 2.269 421 F HA 0.056 4.583 4.527 -0.000 0.000 0.301 421 F C 2.510 178.119 175.800 -0.318 0.000 1.082 421 F CA 1.666 59.398 58.000 -0.447 0.000 1.360 421 F CB -0.252 37.977 39.000 -1.285 0.000 1.041 421 F HN 0.366 nan 8.300 nan 0.000 0.512 422 R N 0.680 120.596 120.500 -0.972 0.000 2.237 422 R HA -0.110 4.230 4.340 -0.000 0.000 0.219 422 R C 1.142 177.252 176.300 -0.317 0.000 1.080 422 R CA 1.133 56.809 56.100 -0.707 0.000 0.995 422 R CB -0.655 29.210 30.300 -0.724 0.000 0.875 422 R HN 0.338 nan 8.270 nan 0.000 0.462 423 D N -0.082 120.150 120.400 -0.280 0.000 2.263 423 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 423 D C 1.163 177.371 176.300 -0.153 0.000 0.971 423 D CA 1.087 54.953 54.000 -0.224 0.000 0.867 423 D CB -0.117 40.522 40.800 -0.267 0.000 0.929 423 D HN 0.255 nan 8.370 nan 0.000 0.492 424 Y N 1.250 121.563 120.300 0.022 0.000 2.509 424 Y HA -0.027 4.523 4.550 -0.000 0.000 0.293 424 Y C 2.098 178.197 175.900 0.332 0.000 1.133 424 Y CA 0.543 58.786 58.100 0.239 0.000 1.283 424 Y CB -0.090 38.601 38.460 0.385 0.000 1.001 424 Y HN 0.072 nan 8.280 nan 0.000 0.555 425 E N 0.279 120.635 120.200 0.261 0.000 2.085 425 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 425 E C 1.359 178.132 176.600 0.289 0.000 0.994 425 E CA 1.372 57.926 56.400 0.257 0.000 0.801 425 E CB -0.138 29.594 29.700 0.053 0.000 0.743 425 E HN 0.424 nan 8.360 nan 0.000 0.453 426 K N 0.112 120.620 120.400 0.179 0.000 2.372 426 K HA 0.043 4.363 4.320 -0.000 0.000 0.200 426 K C -0.292 176.432 176.600 0.207 0.000 1.022 426 K CA 0.083 56.463 56.287 0.156 0.000 1.125 426 K CB 0.631 33.156 32.500 0.042 0.000 0.855 426 K HN -0.082 nan 8.250 nan 0.000 0.524 427 D N 0.815 121.379 120.400 0.273 0.000 3.118 427 D HA 0.164 4.804 4.640 -0.000 0.000 0.259 427 D C -1.141 175.392 176.300 0.390 0.000 1.292 427 D CA -0.249 53.933 54.000 0.304 0.000 0.784 427 D CB 0.386 41.329 40.800 0.237 0.000 1.413 427 D HN 0.126 nan 8.370 nan 0.000 0.583 428 A N 2.257 125.286 122.820 0.348 0.000 2.407 428 A HA 0.608 4.928 4.320 -0.000 0.000 0.248 428 A C -2.191 175.497 177.584 0.174 0.000 1.082 428 A CA -0.776 51.433 52.037 0.286 0.000 0.785 428 A CB 0.173 19.131 19.000 -0.069 0.000 1.020 428 A HN 0.350 nan 8.150 nan 0.000 0.489 429 P HA 0.391 nan 4.420 nan 0.000 0.278 429 P C -0.121 177.160 177.300 -0.031 0.000 1.266 429 P CA -0.397 62.756 63.100 0.087 0.000 0.807 429 P CB 0.562 32.313 31.700 0.085 0.000 1.094 430 I N -1.929 118.637 120.570 -0.006 0.000 2.886 430 I HA 0.391 4.561 4.170 -0.000 0.000 0.299 430 I C 0.594 176.713 176.117 0.004 0.000 1.044 430 I CA -0.567 60.720 61.300 -0.022 0.000 1.310 430 I CB 0.581 38.586 38.000 0.007 0.000 1.441 430 I HN 0.314 nan 8.210 nan 0.000 0.578 431 T N 0.940 115.504 114.554 0.018 0.000 2.810 431 T HA 0.293 4.643 4.350 -0.000 0.000 0.277 431 T C 1.143 175.906 174.700 0.105 0.000 0.973 431 T CA -0.684 61.474 62.100 0.097 0.000 0.949 431 T CB 1.532 70.484 68.868 0.142 0.000 1.075 431 T HN 0.464 nan 8.240 nan 0.000 0.537 432 V N -0.134 119.871 119.914 0.152 0.000 2.332 432 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 432 V C 2.302 178.401 176.094 0.009 0.000 1.055 432 V CA 1.802 64.155 62.300 0.089 0.000 1.038 432 V CB -1.126 30.765 31.823 0.113 0.000 0.651 432 V HN 0.806 nan 8.190 nan 0.000 0.450 433 F N 1.206 121.164 119.950 0.012 0.000 2.293 433 F HA 0.033 4.560 4.527 0.000 0.000 0.300 433 F C 2.333 178.124 175.800 -0.014 0.000 1.086 433 F CA 1.253 59.243 58.000 -0.016 0.000 1.375 433 F CB -1.091 37.890 39.000 -0.031 0.000 1.045 433 F HN 0.190 nan 8.300 nan 0.000 0.516 434 G N -1.288 107.571 108.800 0.099 0.000 2.418 434 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 434 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 434 G C 1.950 176.868 174.900 0.029 0.000 1.158 434 G CA 1.031 46.141 45.100 0.018 0.000 0.771 434 G HN 0.499 nan 8.290 nan 0.000 0.545 435 C N 0.506 119.819 119.300 0.021 0.000 2.413 435 C HA -0.023 4.437 4.460 -0.000 0.000 0.276 435 C C 2.896 177.874 174.990 -0.020 0.000 1.248 435 C CA 1.533 60.559 59.018 0.013 0.000 1.742 435 C CB -0.707 27.041 27.740 0.013 0.000 2.017 435 C HN 0.382 nan 8.230 nan 0.000 0.481 436 M N 0.399 119.954 119.600 -0.075 0.000 2.132 436 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 436 M C 2.108 178.385 176.300 -0.038 0.000 1.065 436 M CA 1.615 56.848 55.300 -0.112 0.000 1.122 436 M CB -1.711 30.726 32.600 -0.273 0.000 1.365 436 M HN 0.542 nan 8.290 nan 0.000 0.411 437 Q N -0.006 119.806 119.800 0.021 0.000 2.061 437 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 437 Q C 2.250 178.283 176.000 0.055 0.000 0.984 437 Q CA 2.082 57.931 55.803 0.077 0.000 0.846 437 Q CB -0.440 28.385 28.738 0.145 0.000 0.902 437 Q HN 0.593 nan 8.270 nan 0.000 0.421 438 A N 1.203 124.053 122.820 0.050 0.000 1.877 438 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 438 A C 2.054 179.649 177.584 0.018 0.000 1.186 438 A CA 1.668 53.735 52.037 0.050 0.000 0.620 438 A CB -0.597 18.437 19.000 0.056 0.000 0.822 438 A HN 0.280 nan 8.150 nan 0.000 0.443 439 R N -0.350 120.146 120.500 -0.005 0.000 2.091 439 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 439 R C 1.972 178.255 176.300 -0.029 0.000 1.136 439 R CA 1.615 57.699 56.100 -0.027 0.000 0.959 439 R CB -0.406 29.869 30.300 -0.042 0.000 0.856 439 R HN 0.526 nan 8.270 nan 0.000 0.437 440 L N 0.101 121.310 121.223 -0.025 0.000 2.093 440 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 440 L C 2.412 179.257 176.870 -0.042 0.000 1.085 440 L CA 0.838 55.659 54.840 -0.030 0.000 0.755 440 L CB -0.265 41.784 42.059 -0.017 0.000 0.904 440 L HN 0.111 nan 8.230 nan 0.000 0.435 441 V N 0.088 119.984 119.914 -0.031 0.000 2.358 441 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 441 V C 2.621 178.672 176.094 -0.071 0.000 1.047 441 V CA 2.002 64.262 62.300 -0.066 0.000 1.035 441 V CB -1.138 30.683 31.823 -0.004 0.000 0.658 441 V HN 0.563 nan 8.190 nan 0.000 0.452 442 G N -0.623 108.159 108.800 -0.029 0.000 2.440 442 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 442 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 442 G C 1.459 176.332 174.900 -0.046 0.000 1.154 442 G CA 0.901 45.985 45.100 -0.027 0.000 0.767 442 G HN 0.570 nan 8.290 nan 0.000 0.552 443 E N 0.469 120.639 120.200 -0.049 0.000 2.110 443 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 443 E C 2.911 179.473 176.600 -0.064 0.000 0.988 443 E CA 0.743 57.112 56.400 -0.051 0.000 0.804 443 E CB -0.168 29.504 29.700 -0.046 0.000 0.745 443 E HN 0.424 nan 8.360 nan 0.000 0.458 444 A N 1.020 123.789 122.820 -0.086 0.000 1.930 444 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 444 A C 2.162 179.670 177.584 -0.127 0.000 1.175 444 A CA 0.916 52.886 52.037 -0.111 0.000 0.627 444 A CB -0.512 18.398 19.000 -0.149 0.000 0.815 444 A HN 0.118 nan 8.150 nan 0.000 0.443 445 L N -1.059 120.082 121.223 -0.137 0.000 2.046 445 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 445 L C 2.537 179.370 176.870 -0.061 0.000 1.077 445 L CA 1.123 55.890 54.840 -0.122 0.000 0.747 445 L CB -0.522 41.477 42.059 -0.100 0.000 0.896 445 L HN 0.472 nan 8.230 nan 0.000 0.432 446 L N 0.255 121.451 121.223 -0.046 0.000 2.017 446 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 446 L C 2.470 179.321 176.870 -0.033 0.000 1.073 446 L CA 1.946 56.767 54.840 -0.030 0.000 0.745 446 L CB -0.618 41.423 42.059 -0.030 0.000 0.894 446 L HN 0.304 nan 8.230 nan 0.000 0.432 447 E N -0.869 119.305 120.200 -0.043 0.000 2.153 447 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 447 E C 1.861 178.439 176.600 -0.036 0.000 0.988 447 E CA 1.141 57.518 56.400 -0.039 0.000 0.811 447 E CB -0.105 29.569 29.700 -0.044 0.000 0.746 447 E HN 0.696 nan 8.360 nan 0.000 0.466 448 S N 0.225 115.898 115.700 -0.046 0.000 2.593 448 S HA -0.037 4.433 4.470 -0.000 0.000 0.217 448 S C 0.691 175.281 174.600 -0.016 0.000 0.966 448 S CA 0.434 58.611 58.200 -0.038 0.000 0.914 448 S CB -0.099 63.064 63.200 -0.062 0.000 0.776 448 S HN 0.412 nan 8.310 nan 0.000 0.523 449 N N 1.163 119.856 118.700 -0.011 0.000 2.725 449 N HA -0.152 4.588 4.740 -0.000 0.000 0.251 449 N C -1.192 174.335 175.510 0.028 0.000 1.031 449 N CA 1.068 54.122 53.050 0.006 0.000 0.720 449 N CB -2.026 36.465 38.487 0.007 0.000 0.930 449 N HN 0.489 nan 8.380 nan 0.000 0.543 450 T N 0.646 115.217 114.554 0.029 0.000 2.747 450 T HA 0.367 4.717 4.350 -0.000 0.000 0.301 450 T C 0.347 175.111 174.700 0.106 0.000 0.952 450 T CA -0.497 61.651 62.100 0.081 0.000 0.983 450 T CB 0.970 69.861 68.868 0.038 0.000 0.930 450 T HN 0.095 nan 8.240 nan 0.000 0.494 451 V N 5.708 125.696 119.914 0.123 0.000 2.488 451 V HA 0.267 4.387 4.120 -0.000 0.000 0.277 451 V C 0.255 176.445 176.094 0.159 0.000 1.046 451 V CA -0.691 61.674 62.300 0.108 0.000 0.986 451 V CB 0.630 32.499 31.823 0.077 0.000 0.989 451 V HN 0.687 nan 8.190 nan 0.000 0.475 452 I N 4.466 125.122 120.570 0.144 0.000 2.312 452 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 452 I C 0.891 177.052 176.117 0.073 0.000 1.008 452 I CA -0.076 61.325 61.300 0.169 0.000 1.226 452 I CB 1.338 39.449 38.000 0.185 0.000 1.371 452 I HN 0.644 nan 8.210 nan 0.000 0.468 453 D N 4.493 124.913 120.400 0.034 0.000 2.301 453 D HA 0.034 4.674 4.640 -0.000 0.000 0.206 453 D C 0.009 176.008 176.300 -0.502 0.000 0.979 453 D CA 1.031 54.924 54.000 -0.179 0.000 0.874 453 D CB 0.565 41.292 40.800 -0.123 0.000 0.968 453 D HN 0.571 nan 8.370 nan 0.000 0.510 454 H N -1.313 117.811 119.070 0.091 0.000 2.974 454 H HA 0.437 4.993 4.556 -0.000 0.000 0.366 454 H C -1.162 174.216 175.328 0.083 0.000 1.155 454 H CA -0.686 55.391 56.048 0.049 0.000 1.186 454 H CB 2.338 32.169 29.762 0.115 0.000 1.799 454 H HN -0.314 nan 8.280 nan 0.000 0.541 455 V N 3.026 122.984 119.914 0.074 0.000 2.531 455 V HA 0.356 4.476 4.120 -0.000 0.000 0.301 455 V C -1.093 174.928 176.094 -0.122 0.000 1.034 455 V CA -0.768 61.573 62.300 0.069 0.000 0.865 455 V CB 0.968 32.815 31.823 0.041 0.000 0.995 455 V HN 0.662 nan 8.190 nan 0.000 0.424 456 Y N 2.933 123.217 120.300 -0.027 0.000 2.509 456 Y HA 0.762 5.312 4.550 -0.000 0.000 0.341 456 Y C 0.386 176.264 175.900 -0.037 0.000 1.038 456 Y CA -0.647 57.403 58.100 -0.083 0.000 1.089 456 Y CB 2.149 40.565 38.460 -0.072 0.000 1.241 456 Y HN 0.883 nan 8.280 nan 0.000 0.468 457 C N -0.807 118.556 119.300 0.105 0.000 3.173 457 C HA 0.765 5.225 4.460 -0.000 0.000 0.310 457 C C -0.058 174.969 174.990 0.062 0.000 1.306 457 C CA -1.156 57.904 59.018 0.072 0.000 1.426 457 C CB 1.042 28.802 27.740 0.033 0.000 1.800 457 C HN 0.902 nan 8.230 nan 0.000 0.470 458 S N 1.923 117.653 115.700 0.050 0.000 2.573 458 S HA 0.384 4.854 4.470 -0.000 0.000 0.277 458 S C -0.831 173.721 174.600 -0.080 0.000 1.346 458 S CA -0.278 57.957 58.200 0.058 0.000 1.034 458 S CB 0.682 63.982 63.200 0.167 0.000 0.879 458 S HN 0.788 nan 8.310 nan 0.000 0.528 459 P HA 0.024 nan 4.420 nan 0.000 0.230 459 P C 0.044 177.005 177.300 -0.565 0.000 1.158 459 P CA 0.189 62.966 63.100 -0.538 0.000 0.769 459 P CB -0.218 30.856 31.700 -1.043 0.000 0.807 460 S N 0.824 116.319 115.700 -0.341 0.000 2.552 460 S HA -0.024 4.446 4.470 -0.000 0.000 0.289 460 S C 1.415 176.054 174.600 0.065 0.000 1.304 460 S CA -0.424 57.807 58.200 0.051 0.000 1.063 460 S CB 0.182 63.600 63.200 0.363 0.000 0.848 460 S HN -0.011 nan 8.310 nan 0.000 0.499 461 L N 5.180 126.494 121.223 0.152 0.000 2.042 461 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 461 L C 2.554 179.475 176.870 0.086 0.000 1.076 461 L CA 1.773 56.690 54.840 0.128 0.000 0.749 461 L CB -0.571 41.607 42.059 0.197 0.000 0.893 461 L HN 0.804 nan 8.230 nan 0.000 0.432 462 R N -1.439 119.093 120.500 0.053 0.000 2.127 462 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 462 R C 2.116 178.424 176.300 0.013 0.000 1.134 462 R CA 1.814 57.896 56.100 -0.031 0.000 0.975 462 R CB -1.756 28.387 30.300 -0.262 0.000 0.865 462 R HN 0.440 nan 8.270 nan 0.000 0.447 463 C N 0.738 120.043 119.300 0.007 0.000 2.486 463 C HA 0.078 4.538 4.460 -0.000 0.000 0.279 463 C C 2.852 177.869 174.990 0.045 0.000 1.302 463 C CA 0.104 59.137 59.018 0.026 0.000 1.720 463 C CB -0.398 27.306 27.740 -0.060 0.000 2.030 463 C HN 0.345 nan 8.230 nan 0.000 0.490 464 V N 1.010 120.946 119.914 0.036 0.000 2.295 464 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 464 V C 2.483 178.627 176.094 0.083 0.000 1.049 464 V CA 1.989 64.317 62.300 0.047 0.000 1.024 464 V CB -0.953 30.889 31.823 0.031 0.000 0.648 464 V HN 0.610 nan 8.190 nan 0.000 0.447 465 Q N -0.368 119.482 119.800 0.084 0.000 2.124 465 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 465 Q C 2.372 178.450 176.000 0.130 0.000 0.977 465 Q CA 2.031 57.899 55.803 0.108 0.000 0.850 465 Q CB -0.414 28.375 28.738 0.085 0.000 0.901 465 Q HN 0.645 nan 8.270 nan 0.000 0.429 466 T N 0.970 115.590 114.554 0.109 0.000 2.708 466 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 466 T C 1.937 176.698 174.700 0.102 0.000 1.037 466 T CA 1.312 63.477 62.100 0.109 0.000 1.146 466 T CB -0.335 68.611 68.868 0.130 0.000 0.865 466 T HN 0.413 nan 8.240 nan 0.000 0.435 467 A N 1.058 123.939 122.820 0.102 0.000 1.902 467 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 467 A C 2.026 179.662 177.584 0.087 0.000 1.181 467 A CA 2.290 54.380 52.037 0.089 0.000 0.623 467 A CB -0.998 18.047 19.000 0.075 0.000 0.818 467 A HN 0.665 nan 8.150 nan 0.000 0.443 468 H N 0.490 119.578 119.070 0.030 0.000 2.319 468 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 468 H C 1.979 177.322 175.328 0.026 0.000 1.092 468 H CA 2.165 58.227 56.048 0.024 0.000 1.302 468 H CB -0.122 29.654 29.762 0.023 0.000 1.373 468 H HN 0.461 nan 8.280 nan 0.000 0.497 469 N N -0.063 118.630 118.700 -0.012 0.000 2.270 469 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 469 N C 2.050 177.525 175.510 -0.058 0.000 1.016 469 N CA 1.218 54.233 53.050 -0.057 0.000 0.870 469 N CB 0.108 38.614 38.487 0.032 0.000 0.979 469 N HN 0.425 nan 8.380 nan 0.000 0.431 470 I N 1.463 122.026 120.570 -0.011 0.000 2.208 470 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 470 I C 2.216 178.315 176.117 -0.030 0.000 1.097 470 I CA 0.938 62.241 61.300 0.004 0.000 1.363 470 I CB -0.246 37.789 38.000 0.059 0.000 1.051 470 I HN 0.069 nan 8.210 nan 0.000 0.413 471 L N 0.451 121.636 121.223 -0.063 0.000 2.042 471 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 471 L C 2.588 179.389 176.870 -0.116 0.000 1.076 471 L CA 1.572 56.365 54.840 -0.079 0.000 0.749 471 L CB -0.596 41.406 42.059 -0.095 0.000 0.893 471 L HN 0.222 nan 8.230 nan 0.000 0.432 472 K N -0.054 120.229 120.400 -0.195 0.000 2.026 472 K HA -0.135 4.184 4.320 -0.000 0.000 0.208 472 K C 2.143 178.693 176.600 -0.084 0.000 1.048 472 K CA 1.386 57.580 56.287 -0.155 0.000 0.929 472 K CB -0.536 31.858 32.500 -0.177 0.000 0.713 472 K HN 0.397 nan 8.250 nan 0.000 0.439 473 G N 1.322 110.080 108.800 -0.069 0.000 2.422 473 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 473 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 473 G C 1.413 176.289 174.900 -0.040 0.000 1.146 473 G CA 0.502 45.573 45.100 -0.048 0.000 0.769 473 G HN 0.123 nan 8.290 nan 0.000 0.547 474 L N -0.452 120.751 121.223 -0.033 0.000 2.456 474 L HA 0.012 4.352 4.340 -0.000 0.000 0.224 474 L C 1.335 178.193 176.870 -0.021 0.000 1.148 474 L CA 0.554 55.382 54.840 -0.019 0.000 0.825 474 L CB -0.199 41.861 42.059 0.002 0.000 0.937 474 L HN 0.368 nan 8.230 nan 0.000 0.450 475 Q N -0.384 119.398 119.800 -0.031 0.000 2.487 475 Q HA -0.255 4.085 4.340 -0.000 0.000 0.279 475 Q C 0.342 176.333 176.000 -0.015 0.000 1.228 475 Q CA 0.293 56.078 55.803 -0.029 0.000 0.873 475 Q CB -0.949 27.771 28.738 -0.031 0.000 1.260 475 Q HN 0.495 nan 8.270 nan 0.000 0.471 476 Q N -0.265 119.534 119.800 -0.002 0.000 2.149 476 Q HA 0.005 4.345 4.340 -0.000 0.000 0.221 476 Q C 0.936 176.962 176.000 0.043 0.000 0.807 476 Q CA 0.520 56.350 55.803 0.045 0.000 1.000 476 Q CB 0.593 29.370 28.738 0.066 0.000 1.157 476 Q HN 0.561 nan 8.270 nan 0.000 0.487 477 D N -0.266 120.129 120.400 -0.007 0.000 2.350 477 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 477 D C 0.394 176.721 176.300 0.044 0.000 0.968 477 D CA 0.579 54.570 54.000 -0.016 0.000 0.894 477 D CB 0.078 40.807 40.800 -0.118 0.000 0.909 477 D HN 0.017 nan 8.370 nan 0.000 0.520 478 N N -0.437 118.299 118.700 0.060 0.000 2.389 478 N HA 0.025 4.765 4.740 -0.000 0.000 0.260 478 N C 0.354 175.945 175.510 0.136 0.000 1.191 478 N CA -0.103 52.993 53.050 0.077 0.000 0.885 478 N CB 0.515 39.036 38.487 0.057 0.000 1.162 478 N HN 0.478 nan 8.380 nan 0.000 0.512 479 H N -0.729 118.339 119.070 -0.003 0.000 1.775 479 H HA 0.283 4.839 4.556 -0.000 0.000 0.164 479 H C -0.148 175.172 175.328 -0.013 0.000 0.968 479 H CA -0.042 56.001 56.048 -0.009 0.000 1.007 479 H CB 0.814 30.568 29.762 -0.014 0.000 0.967 479 H HN -0.044 nan 8.280 nan 0.000 0.327 480 L N 2.799 123.997 121.223 -0.042 0.000 2.399 480 L HA 0.325 4.665 4.340 -0.000 0.000 0.266 480 L C -0.414 176.422 176.870 -0.056 0.000 1.114 480 L CA -0.113 54.667 54.840 -0.099 0.000 0.804 480 L CB 1.290 43.324 42.059 -0.042 0.000 1.146 480 L HN 0.123 nan 8.230 nan 0.000 0.451 481 K N 2.888 123.242 120.400 -0.076 0.000 2.397 481 K HA 0.529 4.849 4.320 -0.000 0.000 0.253 481 K C -1.013 175.525 176.600 -0.103 0.000 0.932 481 K CA -0.618 55.635 56.287 -0.056 0.000 0.795 481 K CB 2.376 34.849 32.500 -0.045 0.000 1.159 481 K HN 0.387 nan 8.250 nan 0.000 0.424 482 I N 3.078 123.596 120.570 -0.087 0.000 2.496 482 I HA 0.104 4.274 4.170 -0.000 0.000 0.285 482 I C 0.304 176.267 176.117 -0.257 0.000 1.080 482 I CA -0.103 61.110 61.300 -0.145 0.000 1.404 482 I CB 0.464 38.432 38.000 -0.053 0.000 1.403 482 I HN 0.302 nan 8.210 nan 0.000 0.539 483 R N 5.425 125.615 120.500 -0.517 0.000 2.205 483 R HA 0.386 4.726 4.340 -0.000 0.000 0.342 483 R C -0.993 175.008 176.300 -0.498 0.000 1.058 483 R CA -0.586 54.977 56.100 -0.895 0.000 0.904 483 R CB 0.928 30.088 30.300 -1.899 0.000 1.089 483 R HN 0.378 nan 8.270 nan 0.000 0.471 484 V N 3.260 123.079 119.914 -0.157 0.000 2.427 484 V HA 0.074 4.194 4.120 -0.000 0.000 0.268 484 V C 0.180 176.385 176.094 0.185 0.000 1.046 484 V CA -0.084 62.226 62.300 0.016 0.000 0.970 484 V CB 1.034 32.873 31.823 0.026 0.000 1.001 484 V HN 0.625 nan 8.190 nan 0.000 0.476 485 E N 7.957 128.262 120.200 0.174 0.000 2.267 485 E HA 0.438 4.788 4.350 -0.000 0.000 0.248 485 E C -2.253 174.429 176.600 0.136 0.000 0.899 485 E CA -2.307 54.253 56.400 0.266 0.000 0.764 485 E CB 2.057 31.974 29.700 0.360 0.000 1.227 485 E HN 0.264 nan 8.360 nan 0.000 0.421 486 P HA -0.028 nan 4.420 nan 0.000 0.222 486 P C 1.130 178.524 177.300 0.157 0.000 1.147 486 P CA 1.135 64.251 63.100 0.026 0.000 0.790 486 P CB 0.350 32.081 31.700 0.052 0.000 0.780 487 G N -0.291 108.610 108.800 0.168 0.000 2.501 487 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 487 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 487 G C 1.220 176.231 174.900 0.186 0.000 1.114 487 G CA 0.390 45.591 45.100 0.169 0.000 0.757 487 G HN 0.285 nan 8.290 nan 0.000 0.559 488 L N -0.557 120.788 121.223 0.204 0.000 2.591 488 L HA 0.327 4.667 4.340 -0.000 0.000 0.228 488 L C 0.944 178.047 176.870 0.387 0.000 1.133 488 L CA -0.792 54.192 54.840 0.240 0.000 0.880 488 L CB -0.147 42.025 42.059 0.188 0.000 1.033 488 L HN 0.125 nan 8.230 nan 0.000 0.450 489 F N 2.746 122.825 119.950 0.215 0.000 2.553 489 F HA 0.035 4.562 4.527 -0.000 0.000 0.356 489 F C 1.336 177.251 175.800 0.191 0.000 1.142 489 F CA -1.112 57.025 58.000 0.227 0.000 1.322 489 F CB 0.422 39.499 39.000 0.128 0.000 1.126 489 F HN 0.159 nan 8.300 nan 0.000 0.599 490 E N 4.298 123.763 120.200 -1.226 0.000 2.435 490 E HA -0.076 4.274 4.350 -0.000 0.000 0.254 490 E C -0.703 175.331 176.600 -0.943 0.000 1.289 490 E CA -0.767 55.087 56.400 -0.910 0.000 0.983 490 E CB 0.086 29.262 29.700 -0.873 0.000 1.010 490 E HN 0.676 nan 8.360 nan 0.000 0.509 491 W N 2.554 122.898 121.300 -1.592 0.000 2.417 491 W HA -0.020 4.640 4.660 0.000 0.000 0.332 491 W C 1.101 177.140 176.519 -0.801 0.000 1.413 491 W CA 0.169 56.610 57.345 -1.506 0.000 1.299 491 W CB 0.223 28.510 29.460 -1.955 0.000 1.304 491 W HN 0.713 nan 8.180 nan 0.000 0.565 492 T N 1.961 116.458 114.554 -0.095 0.000 3.072 492 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 492 T C 1.765 176.326 174.700 -0.231 0.000 1.127 492 T CA 1.135 63.247 62.100 0.021 0.000 1.107 492 T CB -0.097 68.894 68.868 0.206 0.000 0.910 492 T HN 0.629 nan 8.240 nan 0.000 0.513 493 K N -0.033 119.913 120.400 -0.758 0.000 2.160 493 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 493 K C 1.190 177.523 176.600 -0.446 0.000 1.047 493 K CA 1.375 57.153 56.287 -0.849 0.000 0.930 493 K CB -0.156 31.263 32.500 -1.801 0.000 0.720 493 K HN 0.501 nan 8.250 nan 0.000 0.450 494 W N 1.268 122.343 121.300 -0.376 0.000 3.180 494 W HA 0.106 4.766 4.660 0.000 0.000 0.254 494 W C 0.090 176.571 176.519 -0.063 0.000 1.318 494 W CA -0.415 56.807 57.345 -0.206 0.000 1.608 494 W CB -0.648 28.703 29.460 -0.181 0.000 1.124 494 W HN -0.245 nan 8.180 nan 0.000 0.694 495 V N 1.743 121.753 119.914 0.159 0.000 2.498 495 V HA 0.432 4.552 4.120 -0.000 0.000 0.279 495 V C 0.811 176.949 176.094 0.073 0.000 1.048 495 V CA -1.205 61.191 62.300 0.159 0.000 0.967 495 V CB 0.408 32.334 31.823 0.172 0.000 0.988 495 V HN -0.005 nan 8.190 nan 0.000 0.473 496 A N 4.505 127.365 122.820 0.068 0.000 2.511 496 A HA 0.574 4.894 4.320 -0.000 0.000 0.242 496 A C 1.134 178.721 177.584 0.004 0.000 1.069 496 A CA 0.799 52.855 52.037 0.032 0.000 0.763 496 A CB -0.651 18.370 19.000 0.036 0.000 1.001 496 A HN 2.141 nan 8.150 nan 0.000 0.498 497 G N 1.327 110.123 108.800 -0.007 0.000 2.553 497 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.242 497 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.242 497 G C 0.765 175.649 174.900 -0.026 0.000 1.277 497 G CA 0.777 45.865 45.100 -0.020 0.000 0.910 497 G HN 2.203 nan 8.290 nan 0.000 0.576 498 S N -1.133 114.546 115.700 -0.035 0.000 2.559 498 S HA 0.538 5.008 4.470 -0.000 0.000 0.226 498 S C 0.689 175.259 174.600 -0.050 0.000 1.000 498 S CA 1.196 59.375 58.200 -0.036 0.000 0.948 498 S CB 0.310 63.491 63.200 -0.032 0.000 0.870 498 S HN 2.141 nan 8.310 nan 0.000 0.497 499 T N -0.246 114.266 114.554 -0.070 0.000 2.906 499 T HA 0.694 5.044 4.350 -0.000 0.000 0.295 499 T C -0.317 174.292 174.700 -0.152 0.000 1.061 499 T CA -0.985 61.051 62.100 -0.107 0.000 1.000 499 T CB 1.097 69.892 68.868 -0.121 0.000 1.103 499 T HN 0.166 nan 8.240 nan 0.000 0.486 500 L N 1.739 122.823 121.223 -0.231 0.000 2.473 500 L HA 0.355 4.695 4.340 -0.000 0.000 0.268 500 L C -1.947 174.596 176.870 -0.545 0.000 1.215 500 L CA -1.962 52.634 54.840 -0.407 0.000 0.823 500 L CB -0.135 41.564 42.059 -0.600 0.000 1.099 500 L HN 0.499 nan 8.230 nan 0.000 0.483 501 P HA -0.005 nan 4.420 nan 0.000 0.267 501 P C -0.879 175.884 177.300 -0.896 0.000 1.200 501 P CA -0.228 62.475 63.100 -0.662 0.000 0.772 501 P CB 0.486 31.860 31.700 -0.544 0.000 0.855 502 A N 3.850 126.376 122.820 -0.490 0.000 2.990 502 A HA 0.139 4.459 4.320 -0.000 0.000 0.282 502 A C -0.083 177.379 177.584 -0.203 0.000 1.688 502 A CA -0.572 51.258 52.037 -0.345 0.000 1.391 502 A CB -0.993 17.876 19.000 -0.218 0.000 1.112 502 A HN 0.393 nan 8.150 nan 0.000 0.588 503 W N 1.210 122.454 121.300 -0.094 0.000 2.170 503 W HA 0.164 4.824 4.660 -0.000 0.000 0.342 503 W C 0.352 176.834 176.519 -0.061 0.000 1.294 503 W CA -0.745 56.555 57.345 -0.074 0.000 1.246 503 W CB 0.068 29.486 29.460 -0.071 0.000 1.156 503 W HN 0.383 nan 8.180 nan 0.000 0.572 504 I N 6.062 126.746 120.570 0.190 0.000 2.452 504 I HA 0.005 4.175 4.170 -0.000 0.000 0.287 504 I C -1.342 174.834 176.117 0.097 0.000 1.079 504 I CA -1.609 59.744 61.300 0.088 0.000 1.387 504 I CB 0.278 38.310 38.000 0.053 0.000 1.404 504 I HN -0.087 nan 8.210 nan 0.000 0.522 505 P HA 0.159 nan 4.420 nan 0.000 0.272 505 P C -2.316 175.012 177.300 0.047 0.000 1.230 505 P CA -1.487 61.653 63.100 0.067 0.000 0.788 505 P CB 0.217 31.946 31.700 0.049 0.000 0.949 506 P HA -0.228 nan 4.420 nan 0.000 0.216 506 P C 1.909 179.224 177.300 0.026 0.000 1.154 506 P CA 2.252 65.373 63.100 0.036 0.000 0.865 506 P CB -0.366 31.362 31.700 0.047 0.000 0.789 507 S N -0.355 115.360 115.700 0.025 0.000 2.370 507 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 507 S C 1.887 176.497 174.600 0.016 0.000 1.033 507 S CA 1.462 59.673 58.200 0.018 0.000 1.011 507 S CB -1.288 61.922 63.200 0.016 0.000 0.852 507 S HN 0.262 nan 8.310 nan 0.000 0.457 508 E N 1.085 121.297 120.200 0.019 0.000 2.152 508 E HA 0.083 4.433 4.350 -0.000 0.000 0.192 508 E C 2.099 178.707 176.600 0.015 0.000 0.983 508 E CA 0.855 57.266 56.400 0.018 0.000 0.818 508 E CB -0.309 29.403 29.700 0.020 0.000 0.758 508 E HN 0.517 nan 8.360 nan 0.000 0.467 509 L N 0.625 121.857 121.223 0.015 0.000 2.046 509 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 509 L C 2.587 179.448 176.870 -0.016 0.000 1.077 509 L CA 1.029 55.872 54.840 0.004 0.000 0.747 509 L CB -0.440 41.624 42.059 0.009 0.000 0.896 509 L HN 0.130 nan 8.230 nan 0.000 0.432 510 A N 0.095 122.912 122.820 -0.006 0.000 1.902 510 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 510 A C 2.518 180.095 177.584 -0.011 0.000 1.181 510 A CA 1.629 53.660 52.037 -0.010 0.000 0.623 510 A CB -0.705 18.297 19.000 0.003 0.000 0.818 510 A HN 0.387 nan 8.150 nan 0.000 0.443 511 A N -0.448 122.371 122.820 -0.002 0.000 2.019 511 A HA 0.248 4.568 4.320 -0.000 0.000 0.219 511 A C 2.059 179.641 177.584 -0.003 0.000 1.164 511 A CA 1.628 53.666 52.037 0.002 0.000 0.644 511 A CB -0.630 18.376 19.000 0.010 0.000 0.805 511 A HN 1.108 nan 8.150 nan 0.000 0.449 512 A N -0.672 122.141 122.820 -0.012 0.000 2.370 512 A HA 0.301 4.621 4.320 -0.000 0.000 0.238 512 A C 0.591 178.135 177.584 -0.066 0.000 1.289 512 A CA 0.237 52.263 52.037 -0.019 0.000 0.885 512 A CB -0.487 18.512 19.000 -0.001 0.000 0.961 512 A HN 0.509 nan 8.150 nan 0.000 0.499 513 N N -0.989 117.665 118.700 -0.076 0.000 2.776 513 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 513 N C -0.738 174.571 175.510 -0.336 0.000 1.111 513 N CA 0.838 53.816 53.050 -0.121 0.000 0.711 513 N CB -1.571 36.872 38.487 -0.074 0.000 1.065 513 N HN 0.530 nan 8.380 nan 0.000 0.556 514 L N 0.938 121.983 121.223 -0.296 0.000 2.262 514 L HA 0.238 4.578 4.340 -0.000 0.000 0.288 514 L C 0.845 177.653 176.870 -0.104 0.000 1.035 514 L CA -0.496 54.103 54.840 -0.402 0.000 0.820 514 L CB 1.372 43.311 42.059 -0.200 0.000 1.204 514 L HN -0.048 nan 8.230 nan 0.000 0.424 515 S N 1.994 117.742 115.700 0.080 0.000 3.467 515 S HA -0.021 4.449 4.470 -0.000 0.000 0.196 515 S C 0.357 174.997 174.600 0.067 0.000 0.846 515 S CA -0.085 58.203 58.200 0.145 0.000 1.209 515 S CB -1.189 62.164 63.200 0.257 0.000 1.399 515 S HN 0.326 nan 8.310 nan 0.000 0.484 516 V N 1.726 121.654 119.914 0.023 0.000 2.567 516 V HA 0.196 4.316 4.120 -0.000 0.000 0.289 516 V C 0.473 176.565 176.094 -0.004 0.000 1.049 516 V CA -0.929 61.371 62.300 -0.000 0.000 0.969 516 V CB 1.606 33.429 31.823 0.000 0.000 0.995 516 V HN 0.329 nan 8.190 nan 0.000 0.471 517 D N 2.908 123.295 120.400 -0.022 0.000 2.374 517 D HA 0.077 4.717 4.640 -0.000 0.000 0.240 517 D C 1.349 177.672 176.300 0.038 0.000 1.229 517 D CA 0.116 54.114 54.000 -0.002 0.000 0.895 517 D CB 1.431 42.216 40.800 -0.026 0.000 1.046 517 D HN 0.755 nan 8.370 nan 0.000 0.498 518 T N -0.551 114.022 114.554 0.032 0.000 3.113 518 T HA -0.130 4.220 4.350 -0.000 0.000 0.263 518 T C 1.521 176.245 174.700 0.040 0.000 1.143 518 T CA 1.188 63.310 62.100 0.036 0.000 1.090 518 T CB -0.244 68.637 68.868 0.022 0.000 0.922 518 T HN 0.367 nan 8.240 nan 0.000 0.521 519 T N -2.054 112.529 114.554 0.048 0.000 3.086 519 T HA 0.185 4.535 4.350 -0.000 0.000 0.250 519 T C 0.330 175.062 174.700 0.054 0.000 1.074 519 T CA -0.744 61.378 62.100 0.036 0.000 0.988 519 T CB -0.721 68.164 68.868 0.027 0.000 0.988 519 T HN 0.449 nan 8.240 nan 0.000 0.530 520 Y N 3.229 123.499 120.300 -0.050 0.000 2.442 520 Y HA 0.377 4.927 4.550 -0.000 0.000 0.330 520 Y C 0.519 176.375 175.900 -0.074 0.000 1.129 520 Y CA -1.518 56.541 58.100 -0.070 0.000 1.365 520 Y CB 0.518 38.923 38.460 -0.090 0.000 1.233 520 Y HN 0.048 nan 8.280 nan 0.000 0.529 521 R N 9.118 129.188 120.500 -0.717 0.000 2.198 521 R HA 0.345 4.685 4.340 -0.000 0.000 0.339 521 R C -2.742 172.895 176.300 -1.106 0.000 1.020 521 R CA -1.981 53.727 56.100 -0.654 0.000 0.864 521 R CB 0.649 30.722 30.300 -0.378 0.000 1.105 521 R HN 0.525 nan 8.270 nan 0.000 0.463 522 P HA 0.101 nan 4.420 nan 0.000 0.274 522 P C -0.275 176.762 177.300 -0.438 0.000 1.231 522 P CA -0.148 62.617 63.100 -0.558 0.000 0.790 522 P CB 0.886 32.521 31.700 -0.107 0.000 0.951 523 H N 0.470 119.516 119.070 -0.041 0.000 2.403 523 H HA 0.193 4.749 4.556 -0.000 0.000 0.298 523 H C 0.607 175.928 175.328 -0.011 0.000 1.059 523 H CA 0.893 56.925 56.048 -0.027 0.000 1.363 523 H CB 0.009 29.770 29.762 -0.002 0.000 1.410 523 H HN 0.234 nan 8.280 nan 0.000 0.528 524 I N 2.297 122.939 120.570 0.119 0.000 2.495 524 I HA 0.240 4.410 4.170 -0.000 0.000 0.277 524 I C -2.539 173.627 176.117 0.082 0.000 1.045 524 I CA -2.319 59.036 61.300 0.091 0.000 1.135 524 I CB 1.927 39.992 38.000 0.109 0.000 1.241 524 I HN -0.111 nan 8.210 nan 0.000 0.469 525 P HA 0.071 nan 4.420 nan 0.000 0.271 525 P C 1.263 178.628 177.300 0.110 0.000 1.233 525 P CA -0.248 62.887 63.100 0.059 0.000 0.789 525 P CB 1.030 32.747 31.700 0.029 0.000 0.951 526 V N 0.708 120.708 119.914 0.143 0.000 2.278 526 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 526 V C 2.144 178.328 176.094 0.149 0.000 1.062 526 V CA 2.550 64.987 62.300 0.227 0.000 1.038 526 V CB -1.347 30.634 31.823 0.264 0.000 0.646 526 V HN 0.581 nan 8.190 nan 0.000 0.447 527 S N -1.391 114.361 115.700 0.088 0.000 2.603 527 S HA -0.030 4.440 4.470 -0.000 0.000 0.229 527 S C 1.744 176.377 174.600 0.056 0.000 0.972 527 S CA 0.458 58.690 58.200 0.053 0.000 0.935 527 S CB -0.167 63.050 63.200 0.029 0.000 0.769 527 S HN 0.467 nan 8.310 nan 0.000 0.536 528 K N 0.754 121.198 120.400 0.073 0.000 2.400 528 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 528 K C 0.181 176.837 176.600 0.093 0.000 1.033 528 K CA 0.111 56.440 56.287 0.069 0.000 1.021 528 K CB 0.041 32.579 32.500 0.063 0.000 0.808 528 K HN 0.368 nan 8.250 nan 0.000 0.505 529 L N 1.602 122.903 121.223 0.129 0.000 2.367 529 L HA 0.133 4.473 4.340 -0.000 0.000 0.275 529 L C 0.235 177.179 176.870 0.123 0.000 1.129 529 L CA -0.561 54.378 54.840 0.166 0.000 0.839 529 L CB 1.026 43.239 42.059 0.258 0.000 1.133 529 L HN -0.048 nan 8.230 nan 0.000 0.453 530 A N 3.604 126.497 122.820 0.121 0.000 2.301 530 A HA 0.411 4.731 4.320 -0.000 0.000 0.298 530 A C 0.814 178.458 177.584 0.099 0.000 1.185 530 A CA -0.484 51.608 52.037 0.091 0.000 0.830 530 A CB 0.434 19.484 19.000 0.083 0.000 1.112 530 A HN 0.748 nan 8.150 nan 0.000 0.508 531 I N 2.140 122.746 120.570 0.060 0.000 2.394 531 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 531 I C 2.097 178.235 176.117 0.035 0.000 1.136 531 I CA 2.165 63.489 61.300 0.041 0.000 1.425 531 I CB 0.009 38.013 38.000 0.006 0.000 1.079 531 I HN 0.664 nan 8.210 nan 0.000 0.425 532 S N 0.130 115.856 115.700 0.043 0.000 2.583 532 S HA 0.142 4.612 4.470 -0.000 0.000 0.239 532 S C 0.497 175.150 174.600 0.089 0.000 0.966 532 S CA -0.717 57.508 58.200 0.042 0.000 0.973 532 S CB -1.115 62.104 63.200 0.032 0.000 0.794 532 S HN 0.534 nan 8.310 nan 0.000 0.463 533 E N 2.094 122.372 120.200 0.131 0.000 2.413 533 E HA 0.186 4.536 4.350 -0.000 0.000 0.263 533 E C 0.086 176.879 176.600 0.321 0.000 1.015 533 E CA -0.211 56.303 56.400 0.190 0.000 0.916 533 E CB 0.489 30.313 29.700 0.208 0.000 0.947 533 E HN 0.362 nan 8.360 nan 0.000 0.440 534 S N 2.836 118.669 115.700 0.221 0.000 2.614 534 S HA -0.045 4.425 4.470 -0.000 0.000 0.265 534 S C 0.780 175.428 174.600 0.079 0.000 1.303 534 S CA -0.450 57.894 58.200 0.241 0.000 1.000 534 S CB 0.585 63.850 63.200 0.108 0.000 0.935 534 S HN 0.702 nan 8.310 nan 0.000 0.551 535 Y N 1.277 121.439 120.300 -0.230 0.000 2.114 535 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 535 Y C 2.065 177.626 175.900 -0.565 0.000 1.165 535 Y CA 2.490 60.030 58.100 -0.933 0.000 1.148 535 Y CB -0.917 37.080 38.460 -0.772 0.000 0.972 535 Y HN 0.932 nan 8.280 nan 0.000 0.504 536 D N -1.170 119.001 120.400 -0.381 0.000 2.123 536 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 536 D C 2.021 178.112 176.300 -0.349 0.000 0.992 536 D CA 2.222 55.989 54.000 -0.389 0.000 0.833 536 D CB -0.210 40.495 40.800 -0.160 0.000 0.954 536 D HN 0.421 nan 8.370 nan 0.000 0.455 537 T N -0.946 113.479 114.554 -0.215 0.000 2.746 537 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 537 T C 1.506 176.102 174.700 -0.174 0.000 1.039 537 T CA 1.255 63.275 62.100 -0.135 0.000 1.142 537 T CB -0.601 68.253 68.868 -0.024 0.000 0.866 537 T HN 0.278 nan 8.240 nan 0.000 0.444 538 Y N 2.057 122.119 120.300 -0.397 0.000 2.097 538 Y HA -0.146 4.404 4.550 0.000 0.000 0.282 538 Y C 2.047 177.682 175.900 -0.443 0.000 1.152 538 Y CA 0.905 58.747 58.100 -0.429 0.000 1.136 538 Y CB -0.559 37.471 38.460 -0.716 0.000 0.975 538 Y HN 0.083 nan 8.280 nan 0.000 0.498 539 I N 0.847 120.872 120.570 -0.908 0.000 2.179 539 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 539 I C 1.965 177.774 176.117 -0.514 0.000 1.088 539 I CA 1.767 62.542 61.300 -0.876 0.000 1.357 539 I CB -1.601 35.845 38.000 -0.923 0.000 1.051 539 I HN 0.409 nan 8.210 nan 0.000 0.409 540 N N 0.936 119.414 118.700 -0.371 0.000 2.120 540 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 540 N C 1.900 177.331 175.510 -0.131 0.000 1.024 540 N CA 1.123 54.072 53.050 -0.168 0.000 0.852 540 N CB -0.161 38.248 38.487 -0.130 0.000 1.003 540 N HN 0.474 nan 8.380 nan 0.000 0.424 541 R N 0.610 121.004 120.500 -0.177 0.000 2.148 541 R HA 0.122 4.462 4.340 -0.000 0.000 0.223 541 R C 1.769 177.978 176.300 -0.151 0.000 1.088 541 R CA 1.183 57.209 56.100 -0.123 0.000 0.985 541 R CB -0.244 30.027 30.300 -0.050 0.000 0.880 541 R HN -0.018 nan 8.270 nan 0.000 0.451 542 S N 1.030 116.570 115.700 -0.266 0.000 2.368 542 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 542 S C 1.415 175.939 174.600 -0.126 0.000 1.029 542 S CA 1.207 59.258 58.200 -0.248 0.000 0.988 542 S CB -0.421 62.506 63.200 -0.456 0.000 0.838 542 S HN 0.357 nan 8.310 nan 0.000 0.462 543 F N 2.776 122.554 119.950 -0.286 0.000 2.075 543 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 543 F C 2.491 178.158 175.800 -0.222 0.000 1.113 543 F CA 1.769 59.620 58.000 -0.248 0.000 1.218 543 F CB -1.023 37.837 39.000 -0.234 0.000 0.984 543 F HN 0.101 nan 8.300 nan 0.000 0.472 544 Q N 0.336 119.946 119.800 -0.317 0.000 2.084 544 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 544 Q C 2.293 178.091 176.000 -0.337 0.000 0.978 544 Q CA 2.062 57.613 55.803 -0.420 0.000 0.844 544 Q CB -1.054 27.525 28.738 -0.265 0.000 0.898 544 Q HN 0.355 nan 8.270 nan 0.000 0.426 545 V N -0.253 119.525 119.914 -0.226 0.000 2.548 545 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 545 V C 1.744 177.671 176.094 -0.279 0.000 1.055 545 V CA 2.283 64.462 62.300 -0.200 0.000 1.065 545 V CB -0.487 31.302 31.823 -0.058 0.000 0.681 545 V HN 0.517 nan 8.190 nan 0.000 0.462 546 T N -0.312 114.083 114.554 -0.265 0.000 2.777 546 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 546 T C 1.874 176.352 174.700 -0.369 0.000 1.040 546 T CA 1.579 63.498 62.100 -0.301 0.000 1.141 546 T CB -0.184 68.542 68.868 -0.237 0.000 0.868 546 T HN 0.472 nan 8.240 nan 0.000 0.444 547 K N 0.950 121.105 120.400 -0.408 0.000 2.063 547 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 547 K C 2.408 178.791 176.600 -0.361 0.000 1.048 547 K CA 1.318 57.360 56.287 -0.409 0.000 0.928 547 K CB -0.096 32.092 32.500 -0.519 0.000 0.713 547 K HN 0.484 nan 8.250 nan 0.000 0.442 548 E N 0.608 120.553 120.200 -0.425 0.000 2.106 548 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 548 E C 2.076 178.385 176.600 -0.485 0.000 0.984 548 E CA 0.820 56.910 56.400 -0.515 0.000 0.806 548 E CB -0.081 29.137 29.700 -0.803 0.000 0.750 548 E HN 0.286 nan 8.360 nan 0.000 0.458 549 I N 1.061 121.354 120.570 -0.461 0.000 2.179 549 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 549 I C 2.391 178.344 176.117 -0.273 0.000 1.088 549 I CA 1.141 62.194 61.300 -0.412 0.000 1.357 549 I CB -0.188 37.396 38.000 -0.693 0.000 1.051 549 I HN 0.094 nan 8.210 nan 0.000 0.409 550 I N -0.201 120.209 120.570 -0.266 0.000 2.226 550 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 550 I C 2.779 178.850 176.117 -0.077 0.000 1.100 550 I CA 1.492 62.700 61.300 -0.153 0.000 1.374 550 I CB -0.345 37.536 38.000 -0.199 0.000 1.057 550 I HN 0.223 nan 8.210 nan 0.000 0.413 551 S N 0.867 116.500 115.700 -0.112 0.000 2.368 551 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 551 S C 1.924 176.504 174.600 -0.033 0.000 1.030 551 S CA 1.846 60.008 58.200 -0.064 0.000 0.999 551 S CB -0.333 62.809 63.200 -0.097 0.000 0.844 551 S HN 0.650 nan 8.310 nan 0.000 0.459 552 E N -0.901 119.278 120.200 -0.034 0.000 2.427 552 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 552 E C 1.549 178.140 176.600 -0.015 0.000 1.028 552 E CA 0.943 57.355 56.400 0.020 0.000 0.864 552 E CB -0.408 29.361 29.700 0.116 0.000 0.813 552 E HN 0.558 nan 8.360 nan 0.000 0.514 553 C N 1.133 120.408 119.300 -0.043 0.000 2.799 553 C HA 0.219 4.679 4.460 -0.000 0.000 0.267 553 C C 0.892 175.914 174.990 0.053 0.000 1.257 553 C CA -0.722 58.258 59.018 -0.062 0.000 1.702 553 C CB -0.582 27.122 27.740 -0.060 0.000 1.934 553 C HN 0.213 nan 8.230 nan 0.000 0.594 554 K N 2.104 122.530 120.400 0.044 0.000 2.504 554 K HA -0.019 4.301 4.320 -0.000 0.000 0.278 554 K C 0.795 177.434 176.600 0.065 0.000 1.025 554 K CA 0.776 57.099 56.287 0.061 0.000 1.093 554 K CB 0.223 32.750 32.500 0.045 0.000 0.873 554 K HN 0.500 nan 8.250 nan 0.000 0.483 555 S N 2.384 118.125 115.700 0.070 0.000 3.380 555 S HA -0.181 4.288 4.470 -0.000 0.000 0.300 555 S C 0.121 174.772 174.600 0.086 0.000 1.255 555 S CA 1.501 59.740 58.200 0.065 0.000 0.963 555 S CB -0.778 62.451 63.200 0.047 0.000 1.106 555 S HN 0.695 nan 8.310 nan 0.000 0.629 556 K N 0.916 121.393 120.400 0.128 0.000 2.646 556 K HA 0.467 4.787 4.320 -0.000 0.000 0.206 556 K C 0.453 177.198 176.600 0.242 0.000 1.069 556 K CA 0.305 56.705 56.287 0.189 0.000 1.067 556 K CB 1.190 33.831 32.500 0.235 0.000 0.807 556 K HN 0.542 nan 8.250 nan 0.000 0.482 557 G N 1.096 109.989 108.800 0.155 0.000 3.014 557 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.683 557 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.683 557 G C -0.355 174.624 174.900 0.131 0.000 1.271 557 G CA -0.912 44.261 45.100 0.122 0.000 0.843 557 G HN 0.096 nan 8.290 nan 0.000 0.612 558 N N 0.265 119.018 118.700 0.088 0.000 2.354 558 N HA -0.041 4.699 4.740 -0.000 0.000 0.179 558 N C 0.307 175.847 175.510 0.051 0.000 1.021 558 N CA 0.770 53.859 53.050 0.066 0.000 0.887 558 N CB 0.061 38.572 38.487 0.040 0.000 0.974 558 N HN 0.505 nan 8.380 nan 0.000 0.437 559 N N 0.761 119.499 118.700 0.063 0.000 2.372 559 N HA 0.403 5.143 4.740 -0.000 0.000 0.291 559 N C -0.659 174.902 175.510 0.086 0.000 1.024 559 N CA -0.229 52.821 53.050 0.000 0.000 0.873 559 N CB 2.087 40.633 38.487 0.098 0.000 1.206 559 N HN -0.011 nan 8.380 nan 0.000 0.486 560 I N 1.647 122.227 120.570 0.016 0.000 2.465 560 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 560 I C -0.761 175.436 176.117 0.135 0.000 1.014 560 I CA -1.007 60.374 61.300 0.135 0.000 1.093 560 I CB 2.092 40.143 38.000 0.086 0.000 1.267 560 I HN 0.159 nan 8.210 nan 0.000 0.431 561 L N 7.745 129.117 121.223 0.248 0.000 2.313 561 L HA 0.602 4.942 4.340 -0.000 0.000 0.283 561 L C -0.917 176.067 176.870 0.191 0.000 1.013 561 L CA -0.080 54.910 54.840 0.251 0.000 0.816 561 L CB 1.192 43.423 42.059 0.288 0.000 1.236 561 L HN 0.416 nan 8.230 nan 0.000 0.419 562 I N 5.789 126.421 120.570 0.103 0.000 2.339 562 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 562 I C -0.782 175.366 176.117 0.052 0.000 0.994 562 I CA -0.781 60.568 61.300 0.082 0.000 1.191 562 I CB 1.746 39.756 38.000 0.016 0.000 1.343 562 I HN 0.273 nan 8.210 nan 0.000 0.458 563 V N 6.795 126.753 119.914 0.073 0.000 2.334 563 V HA 0.754 4.874 4.120 -0.000 0.000 0.281 563 V C 0.308 176.421 176.094 0.031 0.000 1.016 563 V CA 0.011 62.344 62.300 0.055 0.000 0.832 563 V CB 0.657 32.525 31.823 0.074 0.000 0.999 563 V HN 0.980 nan 8.190 nan 0.000 0.439 564 A N 4.137 126.961 122.820 0.007 0.000 3.082 564 A HA 0.692 5.012 4.320 -0.000 0.000 0.167 564 A C -0.428 177.072 177.584 -0.140 0.000 1.017 564 A CA -0.334 51.652 52.037 -0.085 0.000 1.746 564 A CB 0.954 20.011 19.000 0.095 0.000 2.374 564 A HN 0.659 nan 8.150 nan 0.000 0.935 565 H N -1.538 117.655 119.070 0.204 0.000 2.797 565 H HA 0.602 5.158 4.556 -0.000 0.000 0.362 565 H C 1.266 176.681 175.328 0.145 0.000 1.183 565 H CA -0.110 56.075 56.048 0.228 0.000 1.197 565 H CB 1.869 31.774 29.762 0.239 0.000 1.835 565 H HN 0.703 nan 8.280 nan 0.000 0.567 566 A N 0.966 123.922 122.820 0.226 0.000 1.903 566 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 566 A C 2.289 179.960 177.584 0.145 0.000 1.191 566 A CA 2.702 54.795 52.037 0.093 0.000 0.638 566 A CB -0.973 18.023 19.000 -0.006 0.000 0.823 566 A HN 0.722 nan 8.150 nan 0.000 0.451 567 S N -0.594 115.282 115.700 0.293 0.000 2.447 567 S HA -0.074 4.396 4.470 -0.000 0.000 0.233 567 S C 1.823 176.722 174.600 0.498 0.000 1.006 567 S CA 1.366 59.837 58.200 0.450 0.000 0.957 567 S CB -0.514 63.190 63.200 0.839 0.000 0.773 567 S HN 0.476 nan 8.310 nan 0.000 0.507 568 S N 2.038 117.972 115.700 0.389 0.000 2.406 568 S HA 0.109 4.579 4.470 -0.000 0.000 0.228 568 S C 1.614 176.313 174.600 0.164 0.000 1.020 568 S CA 0.856 59.228 58.200 0.287 0.000 0.965 568 S CB -0.512 62.840 63.200 0.254 0.000 0.798 568 S HN 0.330 nan 8.310 nan 0.000 0.488 569 L N 1.648 122.951 121.223 0.133 0.000 2.012 569 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 569 L C 2.562 179.483 176.870 0.085 0.000 1.073 569 L CA 1.865 56.748 54.840 0.073 0.000 0.748 569 L CB -0.612 41.476 42.059 0.048 0.000 0.891 569 L HN 0.343 nan 8.230 nan 0.000 0.431 570 E N -0.812 119.474 120.200 0.144 0.000 2.086 570 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 570 E C 2.244 178.933 176.600 0.147 0.000 0.975 570 E CA 0.794 57.297 56.400 0.172 0.000 0.813 570 E CB -0.073 29.794 29.700 0.280 0.000 0.768 570 E HN 0.374 nan 8.360 nan 0.000 0.457 571 A N 0.460 123.403 122.820 0.205 0.000 1.940 571 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 571 A C 2.357 179.866 177.584 -0.125 0.000 1.176 571 A CA 1.502 53.507 52.037 -0.052 0.000 0.631 571 A CB -0.869 18.010 19.000 -0.202 0.000 0.814 571 A HN 0.539 nan 8.150 nan 0.000 0.446 572 C N -0.894 118.375 119.300 -0.052 0.000 2.468 572 C HA 0.039 4.499 4.460 -0.000 0.000 0.277 572 C C 2.796 177.733 174.990 -0.089 0.000 1.400 572 C CA 1.390 60.361 59.018 -0.078 0.000 1.770 572 C CB -1.119 26.585 27.740 -0.060 0.000 1.905 572 C HN 0.810 nan 8.230 nan 0.000 0.519 573 T N -4.065 110.448 114.554 -0.068 0.000 2.971 573 T HA -0.007 4.343 4.350 -0.000 0.000 0.252 573 T C 1.597 176.243 174.700 -0.090 0.000 1.022 573 T CA 0.744 62.798 62.100 -0.077 0.000 0.980 573 T CB -0.634 68.219 68.868 -0.025 0.000 1.044 573 T HN 0.497 nan 8.240 nan 0.000 0.501 574 C N 2.054 121.289 119.300 -0.107 0.000 2.455 574 C HA -0.038 4.422 4.460 -0.000 0.000 0.281 574 C C 2.702 177.547 174.990 -0.242 0.000 1.237 574 C CA 1.478 60.419 59.018 -0.129 0.000 1.726 574 C CB -1.049 26.619 27.740 -0.121 0.000 2.068 574 C HN 0.657 nan 8.230 nan 0.000 0.466 575 Q N -0.176 119.360 119.800 -0.440 0.000 2.230 575 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 575 Q C 1.999 177.562 176.000 -0.728 0.000 0.963 575 Q CA 1.102 56.425 55.803 -0.800 0.000 0.866 575 Q CB -0.282 27.552 28.738 -1.507 0.000 0.931 575 Q HN 0.692 nan 8.270 nan 0.000 0.452 576 L N 0.972 121.967 121.223 -0.380 0.000 2.079 576 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 576 L C 1.570 178.413 176.870 -0.045 0.000 1.081 576 L CA 1.881 56.652 54.840 -0.114 0.000 0.752 576 L CB -0.140 41.787 42.059 -0.221 0.000 0.896 576 L HN 0.176 nan 8.230 nan 0.000 0.433 577 Q N -0.967 118.806 119.800 -0.046 0.000 2.403 577 Q HA 0.199 4.539 4.340 -0.000 0.000 0.203 577 Q C 1.331 177.331 176.000 0.000 0.000 0.932 577 Q CA 0.517 56.348 55.803 0.046 0.000 0.945 577 Q CB 0.161 28.922 28.738 0.037 0.000 1.045 577 Q HN 0.693 nan 8.270 nan 0.000 0.511 578 G N 0.628 109.382 108.800 -0.078 0.000 2.176 578 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 578 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 578 G C 0.131 174.965 174.900 -0.110 0.000 0.979 578 G CA -0.123 44.925 45.100 -0.086 0.000 0.641 578 G HN 0.252 nan 8.290 nan 0.000 0.530 579 L N 1.586 122.737 121.223 -0.119 0.000 2.453 579 L HA 0.552 4.892 4.340 -0.000 0.000 0.261 579 L C 1.235 178.029 176.870 -0.128 0.000 1.179 579 L CA -0.076 54.708 54.840 -0.093 0.000 0.813 579 L CB 1.166 43.188 42.059 -0.061 0.000 1.110 579 L HN 0.370 nan 8.230 nan 0.000 0.466 580 S N 0.516 116.165 115.700 -0.086 0.000 2.513 580 S HA 0.481 4.951 4.470 -0.000 0.000 0.276 580 S C -2.367 172.192 174.600 -0.068 0.000 1.254 580 S CA -1.446 56.702 58.200 -0.087 0.000 1.053 580 S CB 0.704 63.872 63.200 -0.054 0.000 0.958 580 S HN 0.327 nan 8.310 nan 0.000 0.491 581 P HA 0.103 nan 4.420 nan 0.000 0.267 581 P C -0.139 177.189 177.300 0.046 0.000 1.200 581 P CA -0.146 62.923 63.100 -0.052 0.000 0.772 581 P CB 0.314 31.923 31.700 -0.151 0.000 0.855 582 Q N 1.429 121.302 119.800 0.121 0.000 2.492 582 Q HA 0.070 4.410 4.340 -0.000 0.000 0.238 582 Q C 0.571 176.643 176.000 0.120 0.000 1.045 582 Q CA -0.276 55.607 55.803 0.133 0.000 0.934 582 Q CB 0.137 28.995 28.738 0.200 0.000 1.276 582 Q HN 0.515 nan 8.270 nan 0.000 0.521 583 N N -0.997 117.726 118.700 0.037 0.000 2.381 583 N HA -0.085 4.655 4.740 -0.000 0.000 0.241 583 N C 0.600 175.954 175.510 -0.261 0.000 1.279 583 N CA 0.477 53.485 53.050 -0.070 0.000 0.896 583 N CB 0.586 39.051 38.487 -0.037 0.000 1.118 583 N HN 0.583 nan 8.380 nan 0.000 0.438 584 S N 0.222 115.563 115.700 -0.598 0.000 2.399 584 S HA -0.266 4.204 4.470 -0.000 0.000 0.231 584 S C 1.589 176.119 174.600 -0.116 0.000 1.022 584 S CA 1.091 58.806 58.200 -0.808 0.000 0.983 584 S CB -0.473 62.264 63.200 -0.772 0.000 0.803 584 S HN 0.744 nan 8.310 nan 0.000 0.480 585 K N 1.224 121.602 120.400 -0.037 0.000 2.057 585 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 585 K C 1.433 178.077 176.600 0.074 0.000 1.050 585 K CA 1.742 58.060 56.287 0.052 0.000 0.935 585 K CB -0.284 32.235 32.500 0.033 0.000 0.715 585 K HN 0.255 nan 8.250 nan 0.000 0.439 586 D N 0.119 120.555 120.400 0.060 0.000 2.144 586 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 586 D C 1.630 178.007 176.300 0.129 0.000 0.978 586 D CA 0.809 54.855 54.000 0.076 0.000 0.833 586 D CB -0.271 40.571 40.800 0.068 0.000 0.961 586 D HN 0.188 nan 8.370 nan 0.000 0.470 587 F N 1.525 121.489 119.950 0.023 0.000 2.095 587 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 587 F C 2.220 178.122 175.800 0.171 0.000 1.104 587 F CA 1.137 59.204 58.000 0.110 0.000 1.232 587 F CB -0.316 38.765 39.000 0.135 0.000 0.987 587 F HN -0.211 nan 8.300 nan 0.000 0.475 588 V N 0.385 120.459 119.914 0.267 0.000 2.343 588 V HA -0.290 3.829 4.120 -0.000 0.000 0.247 588 V C 2.450 178.541 176.094 -0.005 0.000 1.051 588 V CA 1.874 64.288 62.300 0.190 0.000 1.036 588 V CB -0.730 31.276 31.823 0.306 0.000 0.654 588 V HN 0.353 nan 8.190 nan 0.000 0.451 589 Q N -0.827 118.978 119.800 0.009 0.000 2.135 589 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 589 Q C 2.203 178.161 176.000 -0.071 0.000 0.981 589 Q CA 1.675 57.460 55.803 -0.030 0.000 0.856 589 Q CB -0.575 28.160 28.738 -0.006 0.000 0.902 589 Q HN 0.575 nan 8.270 nan 0.000 0.425 590 M N 0.309 119.855 119.600 -0.090 0.000 2.132 590 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 590 M C 1.898 178.092 176.300 -0.177 0.000 1.065 590 M CA 1.208 56.436 55.300 -0.120 0.000 1.122 590 M CB -0.400 32.132 32.600 -0.113 0.000 1.365 590 M HN 0.009 nan 8.290 nan 0.000 0.411 591 V N 1.175 120.928 119.914 -0.268 0.000 2.490 591 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 591 V C 2.318 178.292 176.094 -0.199 0.000 1.061 591 V CA 1.667 63.809 62.300 -0.263 0.000 1.064 591 V CB -0.893 30.747 31.823 -0.305 0.000 0.670 591 V HN 0.514 nan 8.190 nan 0.000 0.461 592 R N -0.022 120.367 120.500 -0.185 0.000 2.328 592 R HA -0.054 4.286 4.340 -0.000 0.000 0.207 592 R C 1.788 177.999 176.300 -0.149 0.000 1.056 592 R CA 0.651 56.649 56.100 -0.170 0.000 1.016 592 R CB -0.131 30.081 30.300 -0.147 0.000 0.872 592 R HN 0.517 nan 8.270 nan 0.000 0.471 593 K N 0.194 120.515 120.400 -0.131 0.000 2.374 593 K HA 0.151 4.471 4.320 -0.000 0.000 0.196 593 K C -0.043 176.488 176.600 -0.114 0.000 1.023 593 K CA 0.102 56.322 56.287 -0.112 0.000 1.103 593 K CB 0.666 33.115 32.500 -0.084 0.000 0.848 593 K HN -0.012 nan 8.250 nan 0.000 0.528 594 I N 4.299 124.793 120.570 -0.126 0.000 2.301 594 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 594 I C -1.974 174.044 176.117 -0.164 0.000 1.046 594 I CA -2.925 58.309 61.300 -0.110 0.000 1.282 594 I CB -0.032 37.919 38.000 -0.082 0.000 1.409 594 I HN -0.072 nan 8.210 nan 0.000 0.484 595 P HA 0.198 nan 4.420 nan 0.000 0.279 595 P C -0.800 176.384 177.300 -0.193 0.000 1.276 595 P CA -0.460 62.487 63.100 -0.256 0.000 0.801 595 P CB 0.440 32.030 31.700 -0.185 0.000 1.127 596 Y N -0.115 120.124 120.300 -0.102 0.000 2.811 596 Y HA -0.042 4.508 4.550 -0.000 0.000 0.334 596 Y C 1.857 177.732 175.900 -0.041 0.000 1.247 596 Y CA 0.294 58.329 58.100 -0.107 0.000 1.526 596 Y CB -0.466 37.978 38.460 -0.027 0.000 1.284 596 Y HN 0.178 nan 8.280 nan 0.000 0.586 597 L N 0.547 121.852 121.223 0.136 0.000 4.625 597 L HA -0.209 4.131 4.340 -0.000 0.000 0.428 597 L C 1.019 177.978 176.870 0.148 0.000 1.129 597 L CA 1.264 56.187 54.840 0.139 0.000 0.978 597 L CB -2.011 40.140 42.059 0.154 0.000 2.043 597 L HN 0.982 nan 8.230 nan 0.000 0.847 598 G N -0.212 108.640 108.800 0.085 0.000 2.265 598 G HA2 0.173 4.132 3.960 -0.000 0.000 0.240 598 G HA3 0.173 4.132 3.960 -0.000 0.000 0.240 598 G C -0.705 174.287 174.900 0.154 0.000 1.270 598 G CA 0.004 45.159 45.100 0.092 0.000 0.901 598 G HN 0.205 nan 8.290 nan 0.000 0.507 599 F N 3.093 123.051 119.950 0.013 0.000 2.547 599 F HA 0.529 5.056 4.527 -0.000 0.000 0.316 599 F C 0.362 176.190 175.800 0.047 0.000 1.121 599 F CA -0.888 57.128 58.000 0.027 0.000 0.911 599 F CB 1.553 40.548 39.000 -0.008 0.000 1.179 599 F HN 0.800 nan 8.300 nan 0.000 0.443 600 C N 2.408 121.720 119.300 0.020 0.000 3.044 600 C HA 0.920 5.380 4.460 -0.000 0.000 0.315 600 C C -0.815 174.276 174.990 0.168 0.000 1.320 600 C CA -0.838 58.265 59.018 0.142 0.000 1.582 600 C CB 1.261 29.051 27.740 0.084 0.000 2.039 600 C HN 0.872 nan 8.230 nan 0.000 0.466 601 S N 0.008 115.874 115.700 0.278 0.000 2.614 601 S HA 0.616 5.086 4.470 -0.000 0.000 0.288 601 S C -1.050 173.687 174.600 0.228 0.000 1.137 601 S CA -0.297 58.134 58.200 0.384 0.000 0.992 601 S CB 0.954 64.486 63.200 0.553 0.000 1.026 601 S HN 1.268 nan 8.310 nan 0.000 0.486 602 C N 4.981 124.389 119.300 0.180 0.000 2.281 602 C HA 0.644 5.104 4.460 -0.000 0.000 0.323 602 C C -0.078 175.108 174.990 0.325 0.000 1.270 602 C CA -0.371 58.780 59.018 0.222 0.000 1.559 602 C CB -0.345 27.494 27.740 0.166 0.000 2.239 602 C HN 1.003 nan 8.230 nan 0.000 0.488 603 E N 3.249 123.590 120.200 0.234 0.000 2.191 603 E HA 0.292 4.642 4.350 -0.000 0.000 0.274 603 E C -0.659 175.830 176.600 -0.185 0.000 0.948 603 E CA -0.286 56.150 56.400 0.059 0.000 0.802 603 E CB 1.072 30.787 29.700 0.024 0.000 1.137 603 E HN 0.803 nan 8.360 nan 0.000 0.397 604 E N 4.563 124.363 120.200 -0.666 0.000 2.105 604 E HA 0.125 4.475 4.350 -0.000 0.000 0.285 604 E C -0.869 175.444 176.600 -0.479 0.000 1.055 604 E CA -0.708 55.073 56.400 -1.031 0.000 0.843 604 E CB 0.539 29.291 29.700 -1.581 0.000 1.067 604 E HN 0.361 nan 8.360 nan 0.000 0.398 605 L N 4.678 125.703 121.223 -0.329 0.000 2.455 605 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 605 L C 1.497 178.262 176.870 -0.175 0.000 1.174 605 L CA 0.844 55.574 54.840 -0.184 0.000 0.869 605 L CB 1.185 43.175 42.059 -0.115 0.000 1.130 605 L HN 0.831 nan 8.230 nan 0.000 0.474 606 G N 2.358 111.083 108.800 -0.126 0.000 2.418 606 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 606 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 606 G C 1.199 176.051 174.900 -0.081 0.000 1.158 606 G CA 0.457 45.495 45.100 -0.103 0.000 0.771 606 G HN 0.770 nan 8.290 nan 0.000 0.545 607 E N -0.371 119.790 120.200 -0.065 0.000 2.216 607 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 607 E C 2.585 179.156 176.600 -0.048 0.000 0.988 607 E CA 1.406 57.778 56.400 -0.047 0.000 0.834 607 E CB 0.102 29.781 29.700 -0.035 0.000 0.772 607 E HN 0.631 nan 8.360 nan 0.000 0.479 608 T N -4.779 109.739 114.554 -0.061 0.000 2.964 608 T HA 0.292 4.642 4.350 -0.000 0.000 0.249 608 T C 1.564 176.225 174.700 -0.065 0.000 1.000 608 T CA 0.377 62.446 62.100 -0.051 0.000 0.992 608 T CB 0.938 69.782 68.868 -0.040 0.000 1.087 608 T HN 0.193 nan 8.240 nan 0.000 0.489 609 G N 1.844 110.575 108.800 -0.115 0.000 2.159 609 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.256 609 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.256 609 G C 0.008 174.807 174.900 -0.170 0.000 0.977 609 G CA 0.144 45.148 45.100 -0.160 0.000 0.652 609 G HN 0.681 nan 8.290 nan 0.000 0.531 610 I N 0.167 120.665 120.570 -0.121 0.000 2.441 610 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 610 I C 0.606 176.673 176.117 -0.083 0.000 1.049 610 I CA -0.722 60.558 61.300 -0.033 0.000 1.381 610 I CB 0.491 38.493 38.000 0.003 0.000 1.409 610 I HN 0.116 nan 8.210 nan 0.000 0.523 611 W N 6.176 127.473 121.300 -0.005 0.000 2.272 611 W HA 0.388 5.048 4.660 -0.000 0.000 0.318 611 W C -0.076 176.440 176.519 -0.006 0.000 1.255 611 W CA -0.142 57.199 57.345 -0.007 0.000 1.200 611 W CB 0.641 30.097 29.460 -0.006 0.000 1.170 611 W HN 0.392 nan 8.180 nan 0.000 0.549 612 Q N 2.352 122.283 119.800 0.219 0.000 2.353 612 Q HA 0.489 4.829 4.340 -0.000 0.000 0.275 612 Q C -1.285 174.798 176.000 0.138 0.000 1.029 612 Q CA -1.124 54.762 55.803 0.139 0.000 0.848 612 Q CB 1.353 30.136 28.738 0.075 0.000 1.390 612 Q HN 0.447 nan 8.270 nan 0.000 0.401 613 L N 1.884 123.176 121.223 0.115 0.000 2.490 613 L HA 0.304 4.644 4.340 -0.000 0.000 0.274 613 L C 0.360 177.291 176.870 0.102 0.000 1.201 613 L CA 0.638 55.546 54.840 0.113 0.000 0.869 613 L CB 0.796 42.910 42.059 0.091 0.000 1.123 613 L HN 0.834 nan 8.230 nan 0.000 0.484 614 T N 1.005 115.632 114.554 0.122 0.000 2.838 614 T HA 0.225 4.575 4.350 -0.000 0.000 0.292 614 T C -0.991 173.786 174.700 0.129 0.000 1.113 614 T CA -0.818 61.347 62.100 0.109 0.000 1.008 614 T CB 1.392 70.321 68.868 0.102 0.000 1.259 614 T HN 0.498 nan 8.240 nan 0.000 0.520 615 D N 3.026 123.489 120.400 0.106 0.000 2.458 615 D HA 0.246 4.886 4.640 -0.000 0.000 0.243 615 D C -2.054 174.330 176.300 0.140 0.000 1.146 615 D CA -0.538 53.524 54.000 0.103 0.000 0.877 615 D CB 1.119 41.959 40.800 0.066 0.000 1.176 615 D HN 0.313 nan 8.370 nan 0.000 0.461 616 P HA 0.078 nan 4.420 nan 0.000 0.270 616 P C -1.769 175.552 177.300 0.035 0.000 1.223 616 P CA -0.891 62.309 63.100 0.166 0.000 0.785 616 P CB 0.147 31.945 31.700 0.163 0.000 0.923 617 P HA 0.080 nan 4.420 nan 0.000 0.249 617 P C 0.046 177.254 177.300 -0.154 0.000 1.229 617 P CA 0.709 63.773 63.100 -0.061 0.000 0.788 617 P CB 0.033 31.713 31.700 -0.034 0.000 1.072 618 I N -3.949 116.464 120.570 -0.261 0.000 2.892 618 I HA 0.418 4.588 4.170 -0.000 0.000 0.306 618 I C -0.266 175.725 176.117 -0.210 0.000 1.078 618 I CA -1.886 59.248 61.300 -0.277 0.000 1.032 618 I CB 1.744 39.479 38.000 -0.441 0.000 1.229 618 I HN -0.377 nan 8.210 nan 0.000 0.435 619 L N 3.220 124.352 121.223 -0.152 0.000 2.464 619 L HA 0.382 4.722 4.340 -0.000 0.000 0.264 619 L C -1.729 175.081 176.870 -0.099 0.000 1.199 619 L CA -1.484 53.298 54.840 -0.096 0.000 0.818 619 L CB -0.137 41.883 42.059 -0.066 0.000 1.102 619 L HN 0.536 nan 8.230 nan 0.000 0.473 620 P HA 0.167 nan 4.420 nan 0.000 0.273 620 P C -1.158 176.132 177.300 -0.017 0.000 1.250 620 P CA -0.460 62.624 63.100 -0.028 0.000 0.793 620 P CB 1.036 32.731 31.700 -0.008 0.000 1.011 621 L N 0.738 121.966 121.223 0.007 0.000 2.372 621 L HA 0.507 4.847 4.340 -0.000 0.000 0.274 621 L C -0.973 175.923 176.870 0.043 0.000 0.988 621 L CA 0.104 54.969 54.840 0.040 0.000 0.833 621 L CB 1.448 43.546 42.059 0.065 0.000 1.236 621 L HN 0.341 nan 8.230 nan 0.000 0.410 622 T N 4.071 118.655 114.554 0.050 0.000 2.881 622 T HA 0.741 5.091 4.350 -0.000 0.000 0.290 622 T C -1.286 173.461 174.700 0.078 0.000 1.000 622 T CA -0.445 61.658 62.100 0.005 0.000 0.978 622 T CB 1.163 70.026 68.868 -0.008 0.000 0.997 622 T HN 0.851 nan 8.240 nan 0.000 0.443 623 H N -0.272 118.817 119.070 0.031 0.000 3.017 623 H HA 0.794 5.350 4.556 -0.000 0.000 0.346 623 H C 0.025 175.363 175.328 0.016 0.000 1.286 623 H CA -1.102 54.965 56.048 0.031 0.000 1.120 623 H CB 0.743 30.541 29.762 0.060 0.000 1.860 623 H HN 0.786 nan 8.280 nan 0.000 0.542 624 G N -0.185 108.721 108.800 0.176 0.000 2.537 624 G HA2 0.542 4.502 3.960 -0.000 0.000 0.297 624 G HA3 0.542 4.502 3.960 -0.000 0.000 0.297 624 G C -2.300 172.694 174.900 0.157 0.000 1.310 624 G CA -1.648 43.505 45.100 0.089 0.000 1.027 624 G HN 0.739 nan 8.290 nan 0.000 0.505 625 P HA 0.391 nan 4.420 nan 0.000 0.281 625 P C -1.006 176.271 177.300 -0.039 0.000 1.264 625 P CA -0.262 62.842 63.100 0.007 0.000 0.824 625 P CB 1.636 33.325 31.700 -0.019 0.000 1.092 626 T N 0.570 115.066 114.554 -0.096 0.000 2.991 626 T HA 0.480 4.830 4.350 -0.000 0.000 0.347 626 T C 0.412 175.067 174.700 -0.073 0.000 1.122 626 T CA -0.432 61.608 62.100 -0.101 0.000 1.062 626 T CB 0.632 69.399 68.868 -0.167 0.000 1.043 626 T HN 0.563 nan 8.240 nan 0.000 0.491 627 G N 1.573 110.353 108.800 -0.034 0.000 2.634 627 G HA2 0.521 4.481 3.960 -0.000 0.000 0.255 627 G HA3 0.521 4.481 3.960 -0.000 0.000 0.255 627 G C 0.607 175.534 174.900 0.046 0.000 1.205 627 G CA -0.590 44.505 45.100 -0.007 0.000 0.884 627 G HN 0.792 nan 8.290 nan 0.000 0.549 628 G N -1.325 107.512 108.800 0.060 0.000 2.432 628 G HA2 0.400 4.360 3.960 -0.000 0.000 0.239 628 G HA3 0.400 4.360 3.960 -0.000 0.000 0.239 628 G C -1.090 173.938 174.900 0.213 0.000 1.291 628 G CA -0.119 45.053 45.100 0.119 0.000 0.863 628 G HN 0.580 nan 8.290 nan 0.000 0.560 629 F N 2.646 122.625 119.950 0.049 0.000 2.617 629 F HA 0.432 4.959 4.527 -0.000 0.000 0.325 629 F C -0.985 174.858 175.800 0.072 0.000 1.179 629 F CA -1.658 56.378 58.000 0.059 0.000 0.965 629 F CB 1.978 41.020 39.000 0.070 0.000 1.232 629 F HN 0.398 nan 8.300 nan 0.000 0.461 630 N N 7.139 125.569 118.700 -0.450 0.000 2.511 630 N HA 0.123 4.863 4.740 -0.000 0.000 0.249 630 N C 0.955 175.984 175.510 -0.803 0.000 0.971 630 N CA -0.691 52.038 53.050 -0.536 0.000 0.938 630 N CB 0.622 38.923 38.487 -0.309 0.000 1.131 630 N HN 0.917 nan 8.380 nan 0.000 0.505 631 W N 4.770 125.506 121.300 -0.940 0.000 2.374 631 W HA -0.094 4.566 4.660 0.001 0.000 0.288 631 W C 0.685 177.035 176.519 -0.281 0.000 1.218 631 W CA 0.223 57.149 57.345 -0.698 0.000 1.245 631 W CB -0.383 28.861 29.460 -0.361 0.000 1.126 631 W HN 0.424 nan 8.180 nan 0.000 0.545 632 R N 0.993 120.802 120.500 -1.153 0.000 2.092 632 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 632 R C 2.200 178.249 176.300 -0.418 0.000 1.119 632 R CA 1.981 57.489 56.100 -0.987 0.000 0.970 632 R CB -0.386 29.256 30.300 -1.096 0.000 0.864 632 R HN 0.313 nan 8.270 nan 0.000 0.440 633 E N -0.681 119.311 120.200 -0.346 0.000 2.208 633 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 633 E C 1.364 177.913 176.600 -0.086 0.000 0.988 633 E CA 1.248 57.538 56.400 -0.183 0.000 0.828 633 E CB 0.227 29.833 29.700 -0.157 0.000 0.763 633 E HN 0.248 nan 8.360 nan 0.000 0.478 634 T N 0.150 114.669 114.554 -0.058 0.000 3.042 634 T HA 0.157 4.507 4.350 -0.000 0.000 0.245 634 T C 1.684 176.461 174.700 0.129 0.000 1.029 634 T CA 0.242 62.387 62.100 0.075 0.000 1.120 634 T CB 0.323 69.313 68.868 0.203 0.000 0.917 634 T HN 0.019 nan 8.240 nan 0.000 0.467 635 L N 0.167 121.486 121.223 0.160 0.000 2.556 635 L HA 0.404 4.744 4.340 -0.000 0.000 0.226 635 L C 0.647 177.615 176.870 0.162 0.000 1.089 635 L CA 0.117 55.080 54.840 0.204 0.000 0.864 635 L CB 0.045 42.292 42.059 0.312 0.000 1.067 635 L HN 0.135 nan 8.230 nan 0.000 0.477 636 L N 0.000 121.295 121.223 0.119 0.000 2.949 636 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 636 L CA 0.000 54.891 54.840 0.085 0.000 0.813 636 L CB 0.000 42.077 42.059 0.030 0.000 0.961 636 L HN 0.000 nan 8.230 nan 0.000 0.502