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 1r0x_1_D DATA FIRST_RESID 390 DATA SEQUENCE TGIIMENVTA FWEEGFGELL EKXXXXXXXX XXXXXXXXXX FSHLCLVGNP DATA SEQUENCE VLKNINLNIE KGEMLAITGS TGSGKTSLLM LILGELEASE GIIKHSGRVS DATA SEQUENCE FCSQFSWIMP GTIKENIIFG VSYDEYRYKS VVKACQLQQD ITKFAEQDNT DATA SEQUENCE VLGEGGVTLS GGQRARISLA RAVYKDADLY LLDSPFGYLD VFTEEQVFES DATA SEQUENCE CVCKLMANKT RILVTSKMEH LRKADKILIL HQGSSYFYGT FSELQSLRPD DATA SEQUENCE FSSKLMGYDT FDQFTEERRS SILTETLRRF S 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 390 T HA 0.000 nan 4.350 nan 0.000 0.228 390 T C 0.000 174.736 174.700 0.060 0.000 1.109 390 T CA 0.000 62.127 62.100 0.044 0.000 1.349 390 T CB 0.000 68.888 68.868 0.034 0.000 0.612 391 G N 0.550 109.385 108.800 0.058 0.000 2.975 391 G HA2 0.721 4.681 3.960 -0.000 0.000 0.159 391 G HA3 0.721 4.681 3.960 -0.000 0.000 0.159 391 G C -0.998 173.948 174.900 0.076 0.000 1.525 391 G CA -0.338 44.801 45.100 0.064 0.000 1.075 391 G HN 0.705 nan 8.290 nan 0.000 0.574 392 I N -0.279 120.331 120.570 0.067 0.000 2.619 392 I HA 0.576 4.746 4.170 -0.000 0.000 0.292 392 I C -1.569 174.575 176.117 0.045 0.000 1.100 392 I CA -0.813 60.528 61.300 0.068 0.000 1.043 392 I CB 2.049 40.077 38.000 0.046 0.000 1.239 392 I HN 0.261 nan 8.210 nan 0.000 0.420 393 I N 7.405 127.995 120.570 0.033 0.000 2.533 393 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 393 I C -0.778 175.324 176.117 -0.025 0.000 1.056 393 I CA -0.505 60.793 61.300 -0.004 0.000 1.057 393 I CB 2.177 40.175 38.000 -0.004 0.000 1.240 393 I HN 0.438 nan 8.210 nan 0.000 0.423 394 M N 5.369 124.928 119.600 -0.069 0.000 2.321 394 M HA 0.448 4.928 4.480 -0.000 0.000 0.315 394 M C -1.049 175.185 176.300 -0.110 0.000 1.052 394 M CA -0.541 54.708 55.300 -0.084 0.000 0.936 394 M CB 2.331 34.873 32.600 -0.096 0.000 1.639 394 M HN 0.449 nan 8.290 nan 0.000 0.433 395 E N 2.304 122.453 120.200 -0.086 0.000 2.218 395 E HA 0.252 4.602 4.350 -0.000 0.000 0.263 395 E C -0.742 175.811 176.600 -0.078 0.000 0.879 395 E CA -0.459 55.889 56.400 -0.085 0.000 0.762 395 E CB 1.234 30.897 29.700 -0.062 0.000 1.166 395 E HN 0.640 nan 8.360 nan 0.000 0.415 396 N N 1.811 120.458 118.700 -0.088 0.000 2.718 396 N HA -0.190 4.550 4.740 -0.000 0.000 0.268 396 N C -0.810 174.655 175.510 -0.075 0.000 0.965 396 N CA 0.344 53.348 53.050 -0.077 0.000 0.817 396 N CB -0.285 38.168 38.487 -0.057 0.000 0.914 396 N HN 0.135 nan 8.380 nan 0.000 0.558 397 V N 1.332 121.192 119.914 -0.091 0.000 2.461 397 V HA 0.187 4.307 4.120 -0.000 0.000 0.275 397 V C 0.721 176.739 176.094 -0.127 0.000 1.047 397 V CA 0.215 62.457 62.300 -0.096 0.000 0.955 397 V CB 1.803 33.569 31.823 -0.096 0.000 0.988 397 V HN 0.190 nan 8.190 nan 0.000 0.471 398 T N 4.882 119.347 114.554 -0.148 0.000 2.841 398 T HA 0.730 5.080 4.350 -0.000 0.000 0.285 398 T C -0.371 174.133 174.700 -0.326 0.000 0.991 398 T CA -0.311 61.633 62.100 -0.260 0.000 0.966 398 T CB 1.565 70.273 68.868 -0.266 0.000 0.962 398 T HN 0.869 nan 8.240 nan 0.000 0.438 399 A N 3.094 125.659 122.820 -0.424 0.000 2.371 399 A HA 0.891 5.211 4.320 -0.000 0.000 0.311 399 A C -1.281 176.000 177.584 -0.506 0.000 1.068 399 A CA -0.624 51.187 52.037 -0.377 0.000 0.744 399 A CB 0.818 19.628 19.000 -0.316 0.000 1.239 399 A HN 0.686 nan 8.150 nan 0.000 0.435 400 F N -0.089 119.763 119.950 -0.163 0.000 2.483 400 F HA 0.492 5.019 4.527 -0.000 0.000 0.329 400 F C -0.021 175.714 175.800 -0.109 0.000 1.064 400 F CA -0.281 57.673 58.000 -0.078 0.000 0.986 400 F CB 1.220 40.222 39.000 0.005 0.000 1.218 400 F HN 0.661 nan 8.300 nan 0.000 0.484 401 W N 3.067 124.494 121.300 0.211 0.000 2.397 401 W HA 0.183 4.843 4.660 -0.000 0.000 0.327 401 W C 0.130 176.753 176.519 0.173 0.000 1.421 401 W CA 0.284 57.741 57.345 0.187 0.000 1.288 401 W CB 0.209 29.802 29.460 0.222 0.000 1.312 401 W HN 0.285 nan 8.180 nan 0.000 0.559 402 E N 2.266 122.718 120.200 0.421 0.000 2.392 402 E HA 0.189 4.539 4.350 -0.000 0.000 0.269 402 E C -0.721 176.136 176.600 0.429 0.000 0.924 402 E CA -1.085 55.505 56.400 0.318 0.000 0.784 402 E CB 1.560 31.349 29.700 0.149 0.000 1.292 402 E HN 0.395 nan 8.360 nan 0.000 0.447 403 E N -0.285 120.111 120.200 0.326 0.000 2.442 403 E HA 0.162 4.512 4.350 -0.000 0.000 0.262 403 E C 0.730 177.554 176.600 0.372 0.000 1.004 403 E CA 1.069 57.681 56.400 0.353 0.000 0.928 403 E CB 0.303 30.122 29.700 0.198 0.000 0.937 403 E HN 0.815 nan 8.360 nan 0.000 0.446 404 G N 2.817 111.907 108.800 0.483 0.000 2.205 404 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.261 404 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.261 404 G C 0.495 175.549 174.900 0.258 0.000 0.980 404 G CA 0.540 45.846 45.100 0.342 0.000 0.632 404 G HN 0.641 nan 8.290 nan 0.000 0.533 405 F N 1.707 121.714 119.950 0.095 0.000 2.270 405 F HA 0.303 4.829 4.527 -0.000 0.000 0.295 405 F C 2.397 178.058 175.800 -0.232 0.000 1.087 405 F CA 1.866 59.831 58.000 -0.058 0.000 1.365 405 F CB -0.201 38.756 39.000 -0.071 0.000 1.056 405 F HN 0.122 nan 8.300 nan 0.000 0.506 406 G N 0.287 108.702 108.800 -0.642 0.000 2.432 406 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 406 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 406 G C 1.427 175.769 174.900 -0.929 0.000 1.135 406 G CA 0.962 45.294 45.100 -1.281 0.000 0.767 406 G HN 0.583 nan 8.290 nan 0.000 0.550 407 E N -0.182 119.699 120.200 -0.531 0.000 2.216 407 E HA 0.082 4.432 4.350 -0.000 0.000 0.192 407 E C 2.283 178.826 176.600 -0.095 0.000 0.988 407 E CA 0.139 56.521 56.400 -0.029 0.000 0.834 407 E CB -0.283 29.578 29.700 0.268 0.000 0.772 407 E HN 0.386 nan 8.360 nan 0.000 0.479 408 L N 0.648 121.775 121.223 -0.160 0.000 2.027 408 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 408 L C 2.498 179.233 176.870 -0.226 0.000 1.074 408 L CA 1.086 55.837 54.840 -0.148 0.000 0.745 408 L CB -0.139 41.854 42.059 -0.111 0.000 0.898 408 L HN 0.260 nan 8.230 nan 0.000 0.433 409 L N -0.556 120.406 121.223 -0.434 0.000 2.131 409 L HA -0.240 4.099 4.340 -0.000 0.000 0.210 409 L C 2.221 178.975 176.870 -0.195 0.000 1.092 409 L CA 0.998 55.611 54.840 -0.379 0.000 0.759 409 L CB -0.305 41.411 42.059 -0.572 0.000 0.903 409 L HN 0.307 nan 8.230 nan 0.000 0.435 410 E N 0.120 120.214 120.200 -0.176 0.000 2.510 410 E HA -0.098 4.252 4.350 -0.000 0.000 0.202 410 E C 0.124 176.673 176.600 -0.084 0.000 1.072 410 E CA 0.717 57.062 56.400 -0.091 0.000 0.883 410 E CB 0.228 29.903 29.700 -0.041 0.000 0.818 410 E HN 0.374 nan 8.360 nan 0.000 0.548 431 S N -0.135 115.355 115.700 -0.350 0.000 2.453 431 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 431 S C 1.640 176.128 174.600 -0.188 0.000 1.005 431 S CA 1.125 59.172 58.200 -0.256 0.000 0.949 431 S CB -0.506 62.493 63.200 -0.335 0.000 0.774 431 S HN 0.473 nan 8.310 nan 0.000 0.510 432 H N 1.386 120.372 119.070 -0.141 0.000 2.357 432 H HA 0.096 4.652 4.556 -0.000 0.000 0.301 432 H C 1.938 177.209 175.328 -0.094 0.000 1.082 432 H CA 1.076 57.063 56.048 -0.102 0.000 1.342 432 H CB -0.272 29.431 29.762 -0.098 0.000 1.389 432 H HN 0.335 nan 8.280 nan 0.000 0.511 433 L N -0.743 120.446 121.223 -0.057 0.000 2.201 433 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 433 L C 2.842 179.746 176.870 0.056 0.000 1.105 433 L CA 0.622 55.393 54.840 -0.115 0.000 0.775 433 L CB -0.442 41.253 42.059 -0.607 0.000 0.913 433 L HN 0.198 nan 8.230 nan 0.000 0.440 434 C N -0.868 118.473 119.300 0.068 0.000 2.508 434 C HA -0.085 4.375 4.460 -0.000 0.000 0.280 434 C C 2.637 177.681 174.990 0.089 0.000 1.262 434 C CA -0.001 59.112 59.018 0.160 0.000 1.706 434 C CB -0.707 27.130 27.740 0.162 0.000 2.078 434 C HN 0.400 nan 8.230 nan 0.000 0.480 435 L N 1.077 122.322 121.223 0.037 0.000 2.010 435 L HA -0.139 4.200 4.340 -0.000 0.000 0.219 435 L C 2.116 179.016 176.870 0.050 0.000 1.077 435 L CA 2.050 56.906 54.840 0.026 0.000 0.773 435 L CB -1.196 40.869 42.059 0.009 0.000 0.892 435 L HN 0.223 nan 8.230 nan 0.000 0.436 436 V N -0.160 119.799 119.914 0.076 0.000 3.620 436 V HA 0.190 4.310 4.120 -0.000 0.000 0.286 436 V C 1.235 177.381 176.094 0.087 0.000 1.288 436 V CA 0.490 62.834 62.300 0.074 0.000 1.178 436 V CB -1.096 30.771 31.823 0.074 0.000 0.986 436 V HN 0.697 nan 8.190 nan 0.000 0.431 437 G N 2.408 111.264 108.800 0.093 0.000 2.325 437 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.274 437 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.274 437 G C -0.169 174.868 174.900 0.229 0.000 0.921 437 G CA 0.240 45.393 45.100 0.088 0.000 1.340 437 G HN 0.550 nan 8.290 nan 0.000 0.447 438 N N 1.712 120.647 118.700 0.392 0.000 2.269 438 N HA 0.507 5.247 4.740 -0.000 0.000 0.304 438 N C -2.821 173.034 175.510 0.574 0.000 1.072 438 N CA -1.550 51.781 53.050 0.468 0.000 0.802 438 N CB 2.973 41.655 38.487 0.324 0.000 1.348 438 N HN 0.169 nan 8.380 nan 0.000 0.484 439 P HA 0.026 nan 4.420 nan 0.000 0.276 439 P C 0.893 178.142 177.300 -0.084 0.000 1.235 439 P CA -0.184 62.767 63.100 -0.248 0.000 0.772 439 P CB 1.528 32.894 31.700 -0.557 0.000 0.871 440 V N 4.456 124.213 119.914 -0.261 0.000 2.358 440 V HA -0.066 4.054 4.120 -0.000 0.000 0.246 440 V C 0.873 176.848 176.094 -0.198 0.000 1.047 440 V CA 1.634 63.739 62.300 -0.325 0.000 1.035 440 V CB -0.340 31.115 31.823 -0.615 0.000 0.658 440 V HN 0.376 nan 8.190 nan 0.000 0.452 441 L N 0.231 121.305 121.223 -0.249 0.000 2.401 441 L HA 0.536 4.876 4.340 -0.000 0.000 0.266 441 L C -0.526 176.207 176.870 -0.229 0.000 0.991 441 L CA -0.351 54.378 54.840 -0.186 0.000 0.818 441 L CB 2.015 43.974 42.059 -0.166 0.000 1.321 441 L HN -0.121 nan 8.230 nan 0.000 0.413 442 K N 2.915 123.222 120.400 -0.156 0.000 2.413 442 K HA 0.322 4.642 4.320 -0.000 0.000 0.257 442 K C -0.782 175.754 176.600 -0.106 0.000 0.946 442 K CA -0.631 55.565 56.287 -0.151 0.000 0.823 442 K CB 1.040 33.479 32.500 -0.102 0.000 1.109 442 K HN 0.644 nan 8.250 nan 0.000 0.427 443 N N 3.224 121.856 118.700 -0.112 0.000 2.669 443 N HA -0.217 4.523 4.740 -0.000 0.000 0.266 443 N C -0.489 174.966 175.510 -0.091 0.000 1.024 443 N CA 0.772 53.769 53.050 -0.088 0.000 0.766 443 N CB -0.708 37.742 38.487 -0.062 0.000 0.898 443 N HN 0.462 nan 8.380 nan 0.000 0.548 444 I N 1.135 121.642 120.570 -0.104 0.000 2.371 444 I HA 0.158 4.327 4.170 -0.000 0.000 0.290 444 I C 0.731 176.758 176.117 -0.150 0.000 1.028 444 I CA -0.008 61.225 61.300 -0.112 0.000 1.345 444 I CB 0.646 38.587 38.000 -0.099 0.000 1.407 444 I HN 0.112 nan 8.210 nan 0.000 0.501 445 N N 7.744 126.314 118.700 -0.217 0.000 2.354 445 N HA 0.669 5.409 4.740 -0.000 0.000 0.287 445 N C -1.026 174.124 175.510 -0.599 0.000 1.016 445 N CA -0.475 52.386 53.050 -0.315 0.000 0.871 445 N CB 2.877 41.195 38.487 -0.282 0.000 1.299 445 N HN 0.385 nan 8.380 nan 0.000 0.482 446 L N 0.140 121.065 121.223 -0.497 0.000 2.465 446 L HA 0.670 5.010 4.340 -0.000 0.000 0.257 446 L C -0.915 175.811 176.870 -0.241 0.000 0.988 446 L CA -0.916 53.538 54.840 -0.644 0.000 0.827 446 L CB 1.898 43.764 42.059 -0.323 0.000 1.397 446 L HN 0.273 nan 8.230 nan 0.000 0.410 447 N N 1.972 120.642 118.700 -0.049 0.000 2.577 447 N HA 0.648 5.388 4.740 -0.000 0.000 0.275 447 N C -1.780 173.817 175.510 0.146 0.000 1.091 447 N CA -0.324 52.764 53.050 0.062 0.000 0.843 447 N CB 1.062 39.583 38.487 0.055 0.000 1.295 447 N HN 0.667 nan 8.380 nan 0.000 0.530 448 I N 1.921 122.554 120.570 0.105 0.000 2.406 448 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 448 I C 0.361 176.524 176.117 0.077 0.000 0.999 448 I CA -0.621 60.743 61.300 0.106 0.000 1.124 448 I CB 1.434 39.498 38.000 0.107 0.000 1.289 448 I HN 0.490 nan 8.210 nan 0.000 0.441 449 E N 3.986 124.228 120.200 0.070 0.000 2.313 449 E HA 0.129 4.479 4.350 -0.000 0.000 0.276 449 E C -0.078 176.555 176.600 0.055 0.000 1.031 449 E CA -0.792 55.642 56.400 0.055 0.000 0.857 449 E CB 1.270 30.998 29.700 0.047 0.000 1.040 449 E HN 0.311 nan 8.360 nan 0.000 0.408 450 K N 1.272 121.702 120.400 0.051 0.000 2.513 450 K HA -0.170 4.150 4.320 -0.000 0.000 0.275 450 K C 0.755 177.384 176.600 0.048 0.000 1.025 450 K CA 1.408 57.726 56.287 0.051 0.000 1.125 450 K CB -0.305 32.221 32.500 0.045 0.000 0.843 450 K HN 0.724 nan 8.250 nan 0.000 0.486 451 G N 2.352 111.184 108.800 0.054 0.000 2.176 451 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 451 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 451 G C -0.212 174.711 174.900 0.038 0.000 0.979 451 G CA 0.387 45.513 45.100 0.043 0.000 0.641 451 G HN 0.662 nan 8.290 nan 0.000 0.530 452 E N -0.576 119.654 120.200 0.050 0.000 2.232 452 E HA 0.669 5.019 4.350 -0.000 0.000 0.265 452 E C 0.073 176.712 176.600 0.064 0.000 1.001 452 E CA -0.806 55.625 56.400 0.051 0.000 0.870 452 E CB 1.301 31.035 29.700 0.058 0.000 1.175 452 E HN 0.292 nan 8.360 nan 0.000 0.407 453 M N 2.975 122.615 119.600 0.068 0.000 2.227 453 M HA 0.319 4.799 4.480 -0.000 0.000 0.335 453 M C -1.605 174.761 176.300 0.110 0.000 1.053 453 M CA -0.575 54.780 55.300 0.090 0.000 0.973 453 M CB 0.893 33.545 32.600 0.087 0.000 1.623 453 M HN 0.356 nan 8.290 nan 0.000 0.434 454 L N 4.893 126.192 121.223 0.125 0.000 2.264 454 L HA 0.671 5.010 4.340 -0.000 0.000 0.289 454 L C -0.597 176.370 176.870 0.161 0.000 1.044 454 L CA -0.332 54.592 54.840 0.141 0.000 0.807 454 L CB 1.267 43.417 42.059 0.151 0.000 1.192 454 L HN 0.948 nan 8.230 nan 0.000 0.425 455 A N 6.980 129.904 122.820 0.173 0.000 2.289 455 A HA 0.597 4.917 4.320 -0.000 0.000 0.298 455 A C -0.453 177.241 177.584 0.183 0.000 1.208 455 A CA -0.449 51.706 52.037 0.195 0.000 0.845 455 A CB 0.364 19.494 19.000 0.216 0.000 1.125 455 A HN 0.738 nan 8.150 nan 0.000 0.517 456 I N 2.503 123.179 120.570 0.177 0.000 2.382 456 I HA 0.373 4.543 4.170 -0.000 0.000 0.286 456 I C 0.432 176.642 176.117 0.154 0.000 1.002 456 I CA -0.068 61.329 61.300 0.162 0.000 1.135 456 I CB 1.897 39.984 38.000 0.144 0.000 1.288 456 I HN 0.709 nan 8.210 nan 0.000 0.448 457 T N 3.582 118.225 114.554 0.149 0.000 2.773 457 T HA 0.950 5.299 4.350 -0.000 0.000 0.278 457 T C -0.256 174.512 174.700 0.113 0.000 1.011 457 T CA -0.126 62.055 62.100 0.135 0.000 1.014 457 T CB 2.073 71.030 68.868 0.149 0.000 1.293 457 T HN 0.889 nan 8.240 nan 0.000 0.554 458 G N 0.808 109.670 108.800 0.103 0.000 2.367 458 G HA2 0.415 4.374 3.960 -0.000 0.000 0.272 458 G HA3 0.415 4.374 3.960 -0.000 0.000 0.272 458 G C -0.466 174.487 174.900 0.088 0.000 1.271 458 G CA 0.173 45.320 45.100 0.078 0.000 0.893 458 G HN 1.255 nan 8.290 nan 0.000 0.485 459 S N -1.216 114.547 115.700 0.106 0.000 2.681 459 S HA 0.689 5.159 4.470 -0.000 0.000 0.270 459 S C 0.684 175.362 174.600 0.129 0.000 1.209 459 S CA 0.805 59.078 58.200 0.121 0.000 0.988 459 S CB 1.327 64.646 63.200 0.198 0.000 1.006 459 S HN 2.004 nan 8.310 nan 0.000 0.558 460 T N -1.607 113.015 114.554 0.113 0.000 2.910 460 T HA 0.499 4.849 4.350 -0.000 0.000 0.293 460 T C 1.194 175.954 174.700 0.100 0.000 1.015 460 T CA 0.410 62.566 62.100 0.093 0.000 1.094 460 T CB -0.093 68.818 68.868 0.071 0.000 0.968 460 T HN 2.251 nan 8.240 nan 0.000 0.521 461 G N 2.520 111.374 108.800 0.090 0.000 2.249 461 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.273 461 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.273 461 G C 0.658 175.619 174.900 0.103 0.000 1.036 461 G CA 0.625 45.783 45.100 0.097 0.000 0.824 461 G HN 1.650 nan 8.290 nan 0.000 0.504 462 S N -1.367 114.393 115.700 0.101 0.000 2.575 462 S HA 0.459 4.929 4.470 -0.000 0.000 0.215 462 S C 1.909 176.553 174.600 0.073 0.000 0.966 462 S CA 0.892 59.151 58.200 0.098 0.000 0.911 462 S CB 0.649 63.932 63.200 0.138 0.000 0.780 462 S HN 2.256 nan 8.310 nan 0.000 0.514 463 G N 1.641 110.479 108.800 0.064 0.000 2.159 463 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.227 463 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.227 463 G C 0.752 175.679 174.900 0.045 0.000 0.986 463 G CA 0.235 45.357 45.100 0.036 0.000 0.651 463 G HN 0.474 nan 8.290 nan 0.000 0.523 464 K N -0.235 120.204 120.400 0.066 0.000 2.063 464 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 464 K C 2.561 179.209 176.600 0.080 0.000 1.048 464 K CA 1.943 58.277 56.287 0.078 0.000 0.928 464 K CB -0.281 32.275 32.500 0.093 0.000 0.713 464 K HN 0.364 nan 8.250 nan 0.000 0.442 465 T N 0.463 115.064 114.554 0.079 0.000 2.812 465 T HA -0.070 4.280 4.350 -0.000 0.000 0.264 465 T C 2.045 176.783 174.700 0.063 0.000 1.042 465 T CA 1.232 63.385 62.100 0.089 0.000 1.140 465 T CB -0.124 68.794 68.868 0.083 0.000 0.870 465 T HN 0.126 nan 8.240 nan 0.000 0.445 466 S N 1.495 117.233 115.700 0.064 0.000 2.387 466 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 466 S C 1.908 176.531 174.600 0.039 0.000 1.035 466 S CA 0.736 59.012 58.200 0.126 0.000 1.014 466 S CB -0.484 62.788 63.200 0.120 0.000 0.836 466 S HN 0.270 nan 8.310 nan 0.000 0.466 467 L N 1.205 122.437 121.223 0.014 0.000 2.083 467 L HA -0.016 4.323 4.340 -0.000 0.000 0.209 467 L C 1.737 178.597 176.870 -0.015 0.000 1.083 467 L CA 1.600 56.434 54.840 -0.010 0.000 0.752 467 L CB -0.670 41.395 42.059 0.009 0.000 0.899 467 L HN 0.182 nan 8.230 nan 0.000 0.433 468 L N -1.198 120.024 121.223 -0.001 0.000 2.109 468 L HA -0.089 4.250 4.340 -0.000 0.000 0.207 468 L C 2.419 179.213 176.870 -0.126 0.000 1.086 468 L CA 1.318 56.132 54.840 -0.043 0.000 0.760 468 L CB -1.163 40.903 42.059 0.011 0.000 0.910 468 L HN 0.249 nan 8.230 nan 0.000 0.437 469 M N -1.117 118.431 119.600 -0.087 0.000 2.144 469 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 469 M C 2.305 178.569 176.300 -0.061 0.000 1.067 469 M CA 1.436 56.698 55.300 -0.062 0.000 1.095 469 M CB -1.251 31.428 32.600 0.130 0.000 1.365 469 M HN 0.199 nan 8.290 nan 0.000 0.406 470 L N 0.238 121.422 121.223 -0.066 0.000 2.083 470 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 470 L C 2.130 178.969 176.870 -0.051 0.000 1.083 470 L CA 1.623 56.415 54.840 -0.080 0.000 0.752 470 L CB -0.510 41.497 42.059 -0.087 0.000 0.899 470 L HN 0.219 nan 8.230 nan 0.000 0.433 471 I N -1.503 119.033 120.570 -0.056 0.000 2.500 471 I HA -0.214 3.956 4.170 -0.000 0.000 0.252 471 I C 1.793 177.885 176.117 -0.042 0.000 1.142 471 I CA 0.640 61.913 61.300 -0.044 0.000 1.451 471 I CB -0.136 37.800 38.000 -0.106 0.000 1.093 471 I HN 0.123 nan 8.210 nan 0.000 0.430 472 L N 0.786 121.948 121.223 -0.101 0.000 2.610 472 L HA 0.147 4.487 4.340 -0.000 0.000 0.232 472 L C 1.646 178.492 176.870 -0.040 0.000 1.149 472 L CA 0.517 55.295 54.840 -0.102 0.000 0.872 472 L CB -0.695 41.223 42.059 -0.236 0.000 0.992 472 L HN 0.503 nan 8.230 nan 0.000 0.447 473 G N -0.149 108.638 108.800 -0.022 0.000 2.168 473 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.263 473 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.263 473 G C 0.901 175.786 174.900 -0.024 0.000 0.977 473 G CA 0.462 45.553 45.100 -0.015 0.000 0.659 473 G HN 0.409 nan 8.290 nan 0.000 0.533 474 E N -1.196 118.988 120.200 -0.026 0.000 2.358 474 E HA 0.166 4.516 4.350 -0.000 0.000 0.195 474 E C 0.920 177.522 176.600 0.004 0.000 1.010 474 E CA 0.483 56.891 56.400 0.012 0.000 0.856 474 E CB 0.292 30.013 29.700 0.034 0.000 0.795 474 E HN 0.576 nan 8.360 nan 0.000 0.504 475 L N 1.787 122.955 121.223 -0.092 0.000 2.381 475 L HA 0.194 4.534 4.340 -0.000 0.000 0.268 475 L C -0.582 176.155 176.870 -0.221 0.000 0.997 475 L CA -0.710 53.953 54.840 -0.296 0.000 0.818 475 L CB 1.688 43.458 42.059 -0.482 0.000 1.310 475 L HN -0.172 nan 8.230 nan 0.000 0.416 476 E N 4.069 124.129 120.200 -0.233 0.000 2.229 476 E HA 0.516 4.866 4.350 -0.000 0.000 0.283 476 E C -0.703 175.823 176.600 -0.122 0.000 1.030 476 E CA -0.625 55.697 56.400 -0.130 0.000 0.836 476 E CB 1.454 31.105 29.700 -0.082 0.000 1.068 476 E HN 0.721 nan 8.360 nan 0.000 0.401 477 A N 2.984 125.753 122.820 -0.084 0.000 2.371 477 A HA 0.299 4.619 4.320 -0.000 0.000 0.257 477 A C 0.678 178.254 177.584 -0.014 0.000 1.089 477 A CA -0.325 51.671 52.037 -0.068 0.000 0.794 477 A CB 0.887 19.852 19.000 -0.058 0.000 1.029 477 A HN 0.715 nan 8.150 nan 0.000 0.488 478 S N 0.343 116.053 115.700 0.017 0.000 2.979 478 S HA 0.146 4.616 4.470 -0.000 0.000 0.243 478 S C 0.616 175.259 174.600 0.072 0.000 1.036 478 S CA 0.235 58.499 58.200 0.106 0.000 0.846 478 S CB -0.119 63.286 63.200 0.341 0.000 0.806 478 S HN 0.817 nan 8.310 nan 0.000 0.568 479 E N 0.207 120.432 120.200 0.042 0.000 2.292 479 E HA 0.578 4.928 4.350 -0.000 0.000 0.258 479 E C 0.303 176.890 176.600 -0.022 0.000 1.115 479 E CA 0.291 56.698 56.400 0.012 0.000 0.929 479 E CB 0.784 30.488 29.700 0.007 0.000 1.161 479 E HN 0.451 nan 8.360 nan 0.000 0.453 480 G N -0.227 108.558 108.800 -0.025 0.000 2.846 480 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.660 480 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.660 480 G C -0.815 174.065 174.900 -0.033 0.000 1.464 480 G CA -0.402 44.676 45.100 -0.037 0.000 0.891 480 G HN 0.378 nan 8.290 nan 0.000 0.552 481 I N 0.832 121.381 120.570 -0.036 0.000 2.545 481 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 481 I C 0.440 176.538 176.117 -0.031 0.000 1.040 481 I CA -1.013 60.268 61.300 -0.031 0.000 1.068 481 I CB 2.063 40.047 38.000 -0.026 0.000 1.251 481 I HN 0.704 nan 8.210 nan 0.000 0.424 482 I N 5.540 126.095 120.570 -0.024 0.000 2.321 482 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 482 I C -0.858 175.261 176.117 0.004 0.000 0.998 482 I CA -0.351 60.945 61.300 -0.006 0.000 1.227 482 I CB 0.776 38.780 38.000 0.006 0.000 1.368 482 I HN 0.667 nan 8.210 nan 0.000 0.466 483 K N 7.451 127.859 120.400 0.013 0.000 2.299 483 K HA 0.324 4.644 4.320 -0.000 0.000 0.268 483 K C -1.134 175.509 176.600 0.072 0.000 1.075 483 K CA -0.414 55.879 56.287 0.010 0.000 0.936 483 K CB 0.741 33.242 32.500 0.002 0.000 1.228 483 K HN 0.727 nan 8.250 nan 0.000 0.454 484 H N -1.106 117.955 119.070 -0.015 0.000 2.974 484 H HA 0.424 4.980 4.556 -0.000 0.000 0.366 484 H C -1.592 173.729 175.328 -0.011 0.000 1.155 484 H CA -0.731 55.311 56.048 -0.010 0.000 1.186 484 H CB 1.452 31.208 29.762 -0.010 0.000 1.799 484 H HN 0.259 nan 8.280 nan 0.000 0.541 485 S N 2.809 118.470 115.700 -0.066 0.000 2.561 485 S HA 0.833 5.303 4.470 -0.000 0.000 0.303 485 S C 0.225 174.860 174.600 0.058 0.000 1.110 485 S CA -0.317 57.811 58.200 -0.120 0.000 1.034 485 S CB 1.259 64.428 63.200 -0.052 0.000 1.010 485 S HN 1.577 nan 8.310 nan 0.000 0.482 486 G N 2.456 111.273 108.800 0.028 0.000 2.331 486 G HA2 0.014 3.974 3.960 -0.000 0.000 0.479 486 G HA3 0.014 3.974 3.960 -0.000 0.000 0.479 486 G C -1.520 173.455 174.900 0.126 0.000 1.262 486 G CA -1.270 43.878 45.100 0.079 0.000 1.029 486 G HN 0.762 nan 8.290 nan 0.000 0.487 487 R N -0.646 119.888 120.500 0.057 0.000 2.390 487 R HA 0.567 4.907 4.340 -0.000 0.000 0.291 487 R C 0.295 176.571 176.300 -0.040 0.000 1.070 487 R CA -0.166 55.948 56.100 0.023 0.000 1.014 487 R CB 1.753 32.048 30.300 -0.008 0.000 1.007 487 R HN 1.147 nan 8.270 nan 0.000 0.466 488 V N 0.098 119.987 119.914 -0.041 0.000 2.628 488 V HA 0.582 4.702 4.120 -0.000 0.000 0.306 488 V C -0.559 175.477 176.094 -0.097 0.000 1.045 488 V CA -0.442 61.779 62.300 -0.132 0.000 0.905 488 V CB 2.046 33.777 31.823 -0.153 0.000 0.997 488 V HN 0.732 nan 8.190 nan 0.000 0.436 489 S N 5.204 120.788 115.700 -0.194 0.000 2.472 489 S HA 0.773 5.242 4.470 -0.000 0.000 0.303 489 S C -1.246 173.447 174.600 0.156 0.000 1.099 489 S CA -0.513 57.675 58.200 -0.021 0.000 1.077 489 S CB 1.090 64.232 63.200 -0.097 0.000 1.031 489 S HN 1.087 nan 8.310 nan 0.000 0.487 490 F N 4.972 124.961 119.950 0.063 0.000 2.518 490 F HA 0.630 5.157 4.527 -0.000 0.000 0.323 490 F C -0.708 175.150 175.800 0.097 0.000 1.129 490 F CA -1.223 56.824 58.000 0.078 0.000 0.920 490 F CB 1.165 40.215 39.000 0.083 0.000 1.160 490 F HN 0.652 nan 8.300 nan 0.000 0.440 491 C N 7.215 126.257 119.300 -0.430 0.000 2.264 491 C HA 0.730 5.190 4.460 -0.000 0.000 0.322 491 C C 0.016 174.475 174.990 -0.884 0.000 1.210 491 C CA -0.230 58.465 59.018 -0.538 0.000 1.539 491 C CB -1.224 26.354 27.740 -0.270 0.000 2.167 491 C HN 0.939 nan 8.230 nan 0.000 0.463 492 S N 4.651 119.773 115.700 -0.964 0.000 2.614 492 S HA 0.185 4.655 4.470 -0.000 0.000 0.265 492 S C 0.949 175.426 174.600 -0.205 0.000 1.303 492 S CA -0.274 57.511 58.200 -0.692 0.000 1.000 492 S CB 0.950 64.025 63.200 -0.209 0.000 0.935 492 S HN 0.894 nan 8.310 nan 0.000 0.551 493 Q N -0.408 119.393 119.800 0.000 0.000 2.030 493 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 493 Q C 0.124 176.199 176.000 0.125 0.000 0.986 493 Q CA 1.230 57.072 55.803 0.065 0.000 0.843 493 Q CB -0.103 28.708 28.738 0.121 0.000 0.904 493 Q HN 0.755 nan 8.270 nan 0.000 0.420 494 F N 1.517 121.499 119.950 0.054 0.000 2.444 494 F HA 0.131 4.658 4.527 -0.000 0.000 0.360 494 F C -0.493 175.354 175.800 0.078 0.000 1.106 494 F CA -0.568 57.482 58.000 0.084 0.000 1.170 494 F CB 0.711 39.778 39.000 0.111 0.000 1.113 494 F HN -0.251 nan 8.300 nan 0.000 0.521 495 S N 8.108 123.441 115.700 -0.612 0.000 2.465 495 S HA 0.084 4.554 4.470 -0.000 0.000 0.280 495 S C -0.431 173.583 174.600 -0.978 0.000 1.232 495 S CA -0.529 57.254 58.200 -0.695 0.000 1.066 495 S CB -0.275 62.622 63.200 -0.505 0.000 0.929 495 S HN 0.666 nan 8.310 nan 0.000 0.494 496 W N 3.372 124.274 121.300 -0.663 0.000 2.512 496 W HA 0.689 5.349 4.660 -0.000 0.000 0.335 496 W C -1.268 175.087 176.519 -0.273 0.000 1.088 496 W CA -1.243 55.834 57.345 -0.447 0.000 1.236 496 W CB 0.238 29.613 29.460 -0.142 0.000 1.307 496 W HN 0.203 nan 8.180 nan 0.000 0.567 497 I N 4.312 124.928 120.570 0.076 0.000 2.466 497 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 497 I C -0.380 175.855 176.117 0.197 0.000 1.026 497 I CA -1.368 59.941 61.300 0.016 0.000 1.078 497 I CB 1.840 39.803 38.000 -0.061 0.000 1.249 497 I HN 0.350 nan 8.210 nan 0.000 0.429 498 M N 7.980 127.726 119.600 0.243 0.000 2.409 498 M HA 0.498 4.978 4.480 -0.000 0.000 0.329 498 M C -2.335 174.058 176.300 0.153 0.000 1.180 498 M CA -2.729 52.732 55.300 0.269 0.000 1.053 498 M CB 0.555 33.411 32.600 0.426 0.000 1.586 498 M HN 0.122 nan 8.290 nan 0.000 0.461 499 P HA 0.436 nan 4.420 nan 0.000 0.265 499 P C -0.229 177.112 177.300 0.069 0.000 1.193 499 P CA 0.343 63.487 63.100 0.073 0.000 0.765 499 P CB 0.329 32.066 31.700 0.061 0.000 0.823 500 G N 1.131 109.955 108.800 0.039 0.000 2.346 500 G HA2 0.231 4.190 3.960 -0.000 0.000 0.294 500 G HA3 0.231 4.190 3.960 -0.000 0.000 0.294 500 G C -0.621 174.286 174.900 0.012 0.000 1.294 500 G CA -0.242 44.877 45.100 0.031 0.000 0.962 500 G HN 0.658 nan 8.290 nan 0.000 0.508 501 T N -1.312 113.245 114.554 0.006 0.000 2.847 501 T HA 0.604 4.954 4.350 -0.000 0.000 0.279 501 T C 1.890 176.596 174.700 0.010 0.000 0.984 501 T CA 0.078 62.175 62.100 -0.004 0.000 0.988 501 T CB 1.096 69.956 68.868 -0.013 0.000 1.040 501 T HN 0.650 nan 8.240 nan 0.000 0.528 502 I N 0.614 121.194 120.570 0.017 0.000 2.127 502 I HA -0.174 3.996 4.170 -0.000 0.000 0.241 502 I C 2.852 179.010 176.117 0.067 0.000 1.075 502 I CA 1.838 63.163 61.300 0.041 0.000 1.334 502 I CB -0.417 37.634 38.000 0.085 0.000 1.040 502 I HN 0.829 nan 8.210 nan 0.000 0.405 503 K N 1.302 121.748 120.400 0.077 0.000 2.032 503 K HA -0.239 4.080 4.320 -0.000 0.000 0.209 503 K C 1.928 178.523 176.600 -0.009 0.000 1.048 503 K CA 1.849 58.166 56.287 0.050 0.000 0.927 503 K CB -0.090 32.351 32.500 -0.099 0.000 0.712 503 K HN 0.337 nan 8.250 nan 0.000 0.441 504 E N 0.253 120.448 120.200 -0.008 0.000 2.110 504 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 504 E C 1.932 178.600 176.600 0.113 0.000 0.988 504 E CA 0.939 57.357 56.400 0.029 0.000 0.804 504 E CB -0.041 29.677 29.700 0.030 0.000 0.745 504 E HN 0.383 nan 8.360 nan 0.000 0.458 505 N N 0.514 119.265 118.700 0.085 0.000 2.188 505 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 505 N C 1.879 177.399 175.510 0.015 0.000 1.018 505 N CA 0.886 53.975 53.050 0.066 0.000 0.858 505 N CB 0.061 38.522 38.487 -0.044 0.000 0.989 505 N HN 0.191 nan 8.380 nan 0.000 0.426 506 I N 0.531 121.118 120.570 0.029 0.000 2.286 506 I HA -0.162 4.007 4.170 -0.000 0.000 0.245 506 I C 1.989 178.127 176.117 0.034 0.000 1.104 506 I CA 0.861 62.170 61.300 0.016 0.000 1.397 506 I CB -0.016 38.041 38.000 0.094 0.000 1.072 506 I HN -0.001 nan 8.210 nan 0.000 0.417 507 I N -0.544 120.029 120.570 0.005 0.000 2.480 507 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 507 I C 0.507 176.776 176.117 0.254 0.000 1.124 507 I CA 0.201 61.483 61.300 -0.031 0.000 1.444 507 I CB 0.233 38.173 38.000 -0.100 0.000 1.098 507 I HN 0.083 nan 8.210 nan 0.000 0.428 508 F N 2.525 122.510 119.950 0.059 0.000 2.667 508 F HA -0.249 4.278 4.527 -0.000 0.000 0.250 508 F C 1.036 176.921 175.800 0.140 0.000 1.029 508 F CA 0.386 58.457 58.000 0.119 0.000 0.944 508 F CB -1.183 37.910 39.000 0.155 0.000 0.994 508 F HN 0.332 nan 8.300 nan 0.000 0.842 509 G N 1.184 109.946 108.800 -0.064 0.000 2.187 509 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.261 509 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.261 509 G C 0.133 175.052 174.900 0.032 0.000 1.000 509 G CA 0.203 45.251 45.100 -0.087 0.000 0.718 509 G HN 1.063 nan 8.290 nan 0.000 0.519 510 V N 0.567 120.570 119.914 0.148 0.000 2.975 510 V HA 0.728 4.848 4.120 -0.000 0.000 0.318 510 V C 1.098 177.328 176.094 0.225 0.000 1.077 510 V CA -0.077 62.351 62.300 0.213 0.000 1.000 510 V CB 1.893 33.931 31.823 0.360 0.000 1.066 510 V HN 0.906 nan 8.190 nan 0.000 0.452 511 S N 2.022 117.839 115.700 0.195 0.000 2.528 511 S HA 0.329 4.799 4.470 -0.000 0.000 0.277 511 S C -0.649 174.117 174.600 0.277 0.000 1.297 511 S CA -0.261 58.047 58.200 0.180 0.000 1.052 511 S CB 0.092 63.357 63.200 0.108 0.000 0.917 511 S HN 0.559 nan 8.310 nan 0.000 0.492 512 Y N 2.119 122.491 120.300 0.120 0.000 2.497 512 Y HA 0.329 4.879 4.550 -0.000 0.000 0.334 512 Y C 0.114 176.098 175.900 0.141 0.000 1.199 512 Y CA 0.509 58.680 58.100 0.119 0.000 1.425 512 Y CB 0.627 39.077 38.460 -0.017 0.000 1.291 512 Y HN 0.847 nan 8.280 nan 0.000 0.562 513 D N 4.600 124.688 120.400 -0.521 0.000 2.470 513 D HA 0.072 4.712 4.640 -0.000 0.000 0.233 513 D C 0.340 176.310 176.300 -0.550 0.000 1.372 513 D CA -0.345 53.444 54.000 -0.352 0.000 0.994 513 D CB 1.200 41.942 40.800 -0.097 0.000 1.377 513 D HN 0.724 nan 8.370 nan 0.000 0.586 514 E N 2.916 122.820 120.200 -0.493 0.000 2.038 514 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 514 E C 1.032 177.708 176.600 0.127 0.000 1.000 514 E CA 1.669 57.962 56.400 -0.178 0.000 0.803 514 E CB -0.145 29.593 29.700 0.063 0.000 0.750 514 E HN 0.692 nan 8.360 nan 0.000 0.448 515 Y N -0.519 119.782 120.300 0.001 0.000 2.263 515 Y HA -0.066 4.484 4.550 -0.000 0.000 0.292 515 Y C 2.702 178.622 175.900 0.033 0.000 1.130 515 Y CA 0.719 58.834 58.100 0.025 0.000 1.179 515 Y CB -0.077 38.389 38.460 0.010 0.000 0.998 515 Y HN 0.046 nan 8.280 nan 0.000 0.532 516 R N -0.004 120.602 120.500 0.177 0.000 2.066 516 R HA -0.231 4.109 4.340 -0.000 0.000 0.232 516 R C 2.238 178.688 176.300 0.251 0.000 1.131 516 R CA 1.691 57.878 56.100 0.145 0.000 0.955 516 R CB -0.678 29.651 30.300 0.048 0.000 0.851 516 R HN 0.357 nan 8.270 nan 0.000 0.432 517 Y N 1.579 121.991 120.300 0.187 0.000 2.097 517 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 517 Y C 1.927 177.884 175.900 0.093 0.000 1.152 517 Y CA 1.935 60.114 58.100 0.131 0.000 1.136 517 Y CB -0.082 38.346 38.460 -0.054 0.000 0.975 517 Y HN -0.033 nan 8.280 nan 0.000 0.498 518 K N -0.502 119.950 120.400 0.086 0.000 2.103 518 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 518 K C 2.523 179.081 176.600 -0.071 0.000 1.048 518 K CA 1.643 57.920 56.287 -0.017 0.000 0.930 518 K CB -0.381 32.187 32.500 0.113 0.000 0.716 518 K HN 0.393 nan 8.250 nan 0.000 0.444 519 S N 0.436 116.129 115.700 -0.011 0.000 2.395 519 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 519 S C 2.063 176.633 174.600 -0.051 0.000 1.027 519 S CA 0.732 58.916 58.200 -0.027 0.000 0.965 519 S CB -0.101 63.099 63.200 -0.000 0.000 0.812 519 S HN 0.045 nan 8.310 nan 0.000 0.482 520 V N 1.691 121.582 119.914 -0.039 0.000 2.358 520 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 520 V C 2.638 178.660 176.094 -0.119 0.000 1.047 520 V CA 1.621 63.895 62.300 -0.044 0.000 1.035 520 V CB -0.723 31.139 31.823 0.064 0.000 0.658 520 V HN 0.449 nan 8.190 nan 0.000 0.452 521 V N 0.181 119.951 119.914 -0.240 0.000 2.332 521 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 521 V C 2.432 178.436 176.094 -0.150 0.000 1.055 521 V CA 2.574 64.716 62.300 -0.264 0.000 1.038 521 V CB -0.642 30.910 31.823 -0.452 0.000 0.651 521 V HN 0.595 nan 8.190 nan 0.000 0.450 522 K N 0.138 120.464 120.400 -0.123 0.000 2.031 522 K HA -0.098 4.221 4.320 -0.000 0.000 0.205 522 K C 2.202 178.761 176.600 -0.067 0.000 1.049 522 K CA 1.377 57.614 56.287 -0.083 0.000 0.939 522 K CB -0.340 32.118 32.500 -0.070 0.000 0.717 522 K HN 0.389 nan 8.250 nan 0.000 0.438 523 A N 0.649 123.429 122.820 -0.068 0.000 1.933 523 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 523 A C 2.116 179.674 177.584 -0.043 0.000 1.175 523 A CA 1.550 53.551 52.037 -0.059 0.000 0.628 523 A CB -0.827 18.132 19.000 -0.067 0.000 0.814 523 A HN 0.560 nan 8.150 nan 0.000 0.444 524 C N -0.230 119.043 119.300 -0.045 0.000 2.546 524 C HA 0.119 4.579 4.460 -0.000 0.000 0.275 524 C C 0.561 175.542 174.990 -0.016 0.000 1.393 524 C CA 0.182 59.187 59.018 -0.022 0.000 1.703 524 C CB -1.389 26.326 27.740 -0.043 0.000 1.710 524 C HN 0.678 nan 8.230 nan 0.000 0.581 525 Q N -0.931 118.852 119.800 -0.028 0.000 2.475 525 Q HA -0.217 4.123 4.340 -0.000 0.000 0.280 525 Q C 0.700 176.676 176.000 -0.040 0.000 1.234 525 Q CA 0.699 56.487 55.803 -0.026 0.000 0.873 525 Q CB -1.977 26.761 28.738 0.001 0.000 1.256 525 Q HN 0.660 nan 8.270 nan 0.000 0.475 526 L N -0.755 120.433 121.223 -0.059 0.000 2.446 526 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 526 L C 2.248 179.071 176.870 -0.079 0.000 1.116 526 L CA 0.591 55.390 54.840 -0.067 0.000 0.844 526 L CB 0.006 42.019 42.059 -0.077 0.000 0.970 526 L HN 0.145 nan 8.230 nan 0.000 0.457 527 Q N 0.436 120.189 119.800 -0.078 0.000 2.084 527 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 527 Q C 2.054 177.996 176.000 -0.098 0.000 0.978 527 Q CA 1.682 57.439 55.803 -0.077 0.000 0.844 527 Q CB -0.023 28.677 28.738 -0.062 0.000 0.898 527 Q HN 0.375 nan 8.270 nan 0.000 0.426 528 Q N 0.192 119.936 119.800 -0.093 0.000 2.234 528 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 528 Q C 1.378 177.271 176.000 -0.178 0.000 0.980 528 Q CA 1.602 57.340 55.803 -0.109 0.000 0.869 528 Q CB -0.001 28.692 28.738 -0.074 0.000 0.912 528 Q HN 0.457 nan 8.270 nan 0.000 0.436 529 D N -0.004 120.278 120.400 -0.197 0.000 2.144 529 D HA -0.046 4.594 4.640 -0.000 0.000 0.207 529 D C 1.963 177.884 176.300 -0.632 0.000 0.970 529 D CA 1.088 54.885 54.000 -0.338 0.000 0.853 529 D CB -0.149 40.556 40.800 -0.159 0.000 1.007 529 D HN 0.405 nan 8.370 nan 0.000 0.469 530 I N -0.346 120.029 120.570 -0.324 0.000 2.454 530 I HA -0.162 4.008 4.170 -0.000 0.000 0.254 530 I C 2.207 178.173 176.117 -0.251 0.000 1.156 530 I CA 1.333 62.505 61.300 -0.213 0.000 1.433 530 I CB -0.494 37.524 38.000 0.029 0.000 1.082 530 I HN -0.175 nan 8.210 nan 0.000 0.432 531 T N 0.744 115.152 114.554 -0.245 0.000 3.085 531 T HA 0.014 4.364 4.350 -0.000 0.000 0.263 531 T C 1.646 176.221 174.700 -0.209 0.000 1.127 531 T CA 0.980 62.984 62.100 -0.160 0.000 1.103 531 T CB -0.220 68.581 68.868 -0.112 0.000 0.921 531 T HN 0.464 nan 8.240 nan 0.000 0.510 532 K N -0.062 120.083 120.400 -0.424 0.000 2.439 532 K HA 0.105 4.425 4.320 -0.000 0.000 0.197 532 K C -0.094 176.426 176.600 -0.132 0.000 1.041 532 K CA 0.467 56.541 56.287 -0.354 0.000 0.970 532 K CB 0.098 32.279 32.500 -0.531 0.000 0.773 532 K HN 0.429 nan 8.250 nan 0.000 0.479 533 F N -0.520 119.429 119.950 -0.001 0.000 2.443 533 F HA 0.277 4.804 4.527 -0.000 0.000 0.335 533 F C 1.352 177.153 175.800 0.002 0.000 1.104 533 F CA -1.218 56.782 58.000 -0.000 0.000 1.013 533 F CB 1.403 40.403 39.000 -0.001 0.000 1.136 533 F HN -0.148 nan 8.300 nan 0.000 0.470 534 A N 1.578 124.516 122.820 0.196 0.000 1.908 534 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 534 A C 1.594 179.233 177.584 0.091 0.000 1.181 534 A CA 1.561 53.660 52.037 0.104 0.000 0.627 534 A CB -0.282 18.759 19.000 0.069 0.000 0.818 534 A HN 0.702 nan 8.150 nan 0.000 0.445 535 E N -0.124 120.137 120.200 0.102 0.000 2.465 535 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 535 E C 0.470 177.137 176.600 0.112 0.000 1.028 535 E CA 0.102 56.548 56.400 0.077 0.000 0.899 535 E CB -0.228 29.496 29.700 0.040 0.000 1.032 535 E HN 0.728 nan 8.360 nan 0.000 0.468 536 Q N 0.220 120.127 119.800 0.178 0.000 2.059 536 Q HA -0.338 4.001 4.340 -0.000 0.000 0.424 536 Q C 0.863 176.990 176.000 0.212 0.000 0.752 536 Q CA 1.921 57.842 55.803 0.196 0.000 0.867 536 Q CB -1.220 27.582 28.738 0.106 0.000 3.364 536 Q HN 0.146 nan 8.270 nan 0.000 0.848 537 D N 0.553 121.049 120.400 0.160 0.000 2.220 537 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 537 D C 1.180 177.536 176.300 0.094 0.000 1.001 537 D CA 1.992 56.086 54.000 0.155 0.000 0.875 537 D CB -0.392 40.512 40.800 0.174 0.000 0.921 537 D HN 0.382 nan 8.370 nan 0.000 0.454 538 N N -1.249 117.488 118.700 0.063 0.000 2.322 538 N HA 0.031 4.771 4.740 -0.000 0.000 0.194 538 N C -0.407 175.108 175.510 0.009 0.000 1.126 538 N CA -0.022 53.039 53.050 0.019 0.000 0.845 538 N CB 0.526 39.014 38.487 0.002 0.000 0.976 538 N HN -0.072 nan 8.380 nan 0.000 0.475 539 T N 1.276 115.843 114.554 0.021 0.000 2.867 539 T HA 0.051 4.401 4.350 -0.000 0.000 0.297 539 T C 0.371 175.027 174.700 -0.073 0.000 0.989 539 T CA -0.006 62.064 62.100 -0.050 0.000 1.159 539 T CB 1.093 69.882 68.868 -0.132 0.000 0.928 539 T HN -0.165 nan 8.240 nan 0.000 0.538 540 V N 6.115 125.981 119.914 -0.080 0.000 2.461 540 V HA 0.291 4.410 4.120 -0.000 0.000 0.275 540 V C 0.341 176.385 176.094 -0.083 0.000 1.047 540 V CA -0.440 61.823 62.300 -0.062 0.000 0.955 540 V CB 0.501 32.298 31.823 -0.044 0.000 0.988 540 V HN 0.647 nan 8.190 nan 0.000 0.471 541 L N 4.344 125.531 121.223 -0.060 0.000 2.325 541 L HA 0.695 5.035 4.340 -0.000 0.000 0.278 541 L C 0.947 177.803 176.870 -0.023 0.000 1.023 541 L CA -0.424 54.381 54.840 -0.058 0.000 0.811 541 L CB 1.413 43.440 42.059 -0.053 0.000 1.249 541 L HN 0.718 nan 8.230 nan 0.000 0.431 542 G N 0.661 109.449 108.800 -0.020 0.000 2.572 542 G HA2 0.244 4.204 3.960 -0.000 0.000 0.261 542 G HA3 0.244 4.204 3.960 -0.000 0.000 0.261 542 G C -0.330 174.586 174.900 0.028 0.000 1.197 542 G CA -0.381 44.722 45.100 0.006 0.000 0.870 542 G HN 0.737 nan 8.290 nan 0.000 0.548 543 E N -0.707 119.523 120.200 0.050 0.000 2.481 543 E HA 0.336 4.686 4.350 -0.000 0.000 0.263 543 E C 1.463 178.111 176.600 0.081 0.000 0.992 543 E CA 1.193 57.642 56.400 0.082 0.000 0.938 543 E CB 0.094 29.849 29.700 0.091 0.000 0.933 543 E HN 1.306 nan 8.360 nan 0.000 0.453 544 G N 2.795 111.657 108.800 0.103 0.000 2.304 544 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.252 544 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.252 544 G C 0.952 175.864 174.900 0.020 0.000 1.014 544 G CA 0.379 45.535 45.100 0.094 0.000 0.619 544 G HN 1.793 nan 8.290 nan 0.000 0.525 545 G N -0.984 107.816 108.800 -0.000 0.000 2.356 545 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.296 545 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.296 545 G C 1.218 176.098 174.900 -0.033 0.000 1.022 545 G CA 1.005 46.082 45.100 -0.038 0.000 0.961 545 G HN 1.518 nan 8.290 nan 0.000 0.510 546 V N 0.461 120.370 119.914 -0.008 0.000 2.392 546 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 546 V C 2.963 179.054 176.094 -0.005 0.000 1.059 546 V CA 3.078 65.382 62.300 0.006 0.000 1.051 546 V CB -0.450 31.386 31.823 0.022 0.000 0.658 546 V HN 0.970 nan 8.190 nan 0.000 0.455 547 T N -2.912 111.630 114.554 -0.020 0.000 3.148 547 T HA 0.142 4.492 4.350 -0.000 0.000 0.253 547 T C 0.563 175.254 174.700 -0.016 0.000 1.134 547 T CA -0.057 62.032 62.100 -0.018 0.000 1.051 547 T CB -0.168 68.682 68.868 -0.030 0.000 0.959 547 T HN 0.074 nan 8.240 nan 0.000 0.525 548 L N 2.970 124.177 121.223 -0.027 0.000 2.475 548 L HA 0.485 4.825 4.340 -0.000 0.000 0.253 548 L C 0.999 177.854 176.870 -0.025 0.000 1.198 548 L CA -0.415 54.416 54.840 -0.016 0.000 0.814 548 L CB 1.023 43.056 42.059 -0.042 0.000 1.134 548 L HN 0.460 nan 8.230 nan 0.000 0.478 549 S N -0.844 114.837 115.700 -0.031 0.000 2.652 549 S HA 0.409 4.879 4.470 -0.000 0.000 0.270 549 S C 1.175 175.678 174.600 -0.162 0.000 1.243 549 S CA -0.193 57.970 58.200 -0.061 0.000 0.999 549 S CB 1.021 64.195 63.200 -0.044 0.000 0.973 549 S HN 0.755 nan 8.310 nan 0.000 0.544 550 G N 0.836 109.508 108.800 -0.213 0.000 2.440 550 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.218 550 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.218 550 G C 1.353 175.671 174.900 -0.971 0.000 1.154 550 G CA 0.682 45.459 45.100 -0.537 0.000 0.767 550 G HN 1.031 nan 8.290 nan 0.000 0.552 551 G N 0.094 108.507 108.800 -0.645 0.000 2.440 551 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 551 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 551 G C 1.807 176.538 174.900 -0.281 0.000 1.154 551 G CA 1.171 46.021 45.100 -0.417 0.000 0.767 551 G HN 0.516 nan 8.290 nan 0.000 0.552 552 Q N -0.304 119.374 119.800 -0.203 0.000 2.046 552 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 552 Q C 2.876 178.778 176.000 -0.164 0.000 0.975 552 Q CA 0.889 56.619 55.803 -0.121 0.000 0.836 552 Q CB -0.147 28.569 28.738 -0.037 0.000 0.896 552 Q HN 0.382 nan 8.270 nan 0.000 0.428 553 R N 0.164 120.531 120.500 -0.222 0.000 2.091 553 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 553 R C 2.260 178.374 176.300 -0.310 0.000 1.136 553 R CA 1.331 57.274 56.100 -0.263 0.000 0.959 553 R CB -0.404 29.728 30.300 -0.279 0.000 0.856 553 R HN 0.220 nan 8.270 nan 0.000 0.437 554 A N 1.036 123.646 122.820 -0.349 0.000 1.930 554 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 554 A C 2.083 179.539 177.584 -0.214 0.000 1.175 554 A CA 1.085 52.952 52.037 -0.284 0.000 0.627 554 A CB -0.301 18.561 19.000 -0.231 0.000 0.815 554 A HN 0.226 nan 8.150 nan 0.000 0.443 555 R N -0.629 119.773 120.500 -0.164 0.000 2.092 555 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 555 R C 1.940 178.158 176.300 -0.136 0.000 1.119 555 R CA 1.469 57.505 56.100 -0.107 0.000 0.970 555 R CB -0.448 29.816 30.300 -0.060 0.000 0.864 555 R HN 0.553 nan 8.270 nan 0.000 0.440 556 I N 0.462 120.934 120.570 -0.163 0.000 2.226 556 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 556 I C 2.692 178.652 176.117 -0.262 0.000 1.100 556 I CA 1.524 62.719 61.300 -0.176 0.000 1.374 556 I CB -0.281 37.616 38.000 -0.171 0.000 1.057 556 I HN 0.219 nan 8.210 nan 0.000 0.413 557 S N 0.958 116.449 115.700 -0.348 0.000 2.387 557 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 557 S C 2.144 176.534 174.600 -0.350 0.000 1.026 557 S CA 0.623 58.532 58.200 -0.484 0.000 0.972 557 S CB -0.400 62.437 63.200 -0.604 0.000 0.814 557 S HN 0.437 nan 8.310 nan 0.000 0.477 558 L N 1.280 122.350 121.223 -0.255 0.000 2.017 558 L HA -0.055 4.284 4.340 -0.000 0.000 0.208 558 L C 2.888 179.696 176.870 -0.103 0.000 1.073 558 L CA 1.899 56.635 54.840 -0.173 0.000 0.745 558 L CB -1.382 40.588 42.059 -0.149 0.000 0.894 558 L HN 0.522 nan 8.230 nan 0.000 0.432 559 A N 0.081 122.841 122.820 -0.099 0.000 1.908 559 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 559 A C 2.402 179.999 177.584 0.021 0.000 1.181 559 A CA 1.947 53.958 52.037 -0.044 0.000 0.627 559 A CB -0.739 18.219 19.000 -0.070 0.000 0.818 559 A HN 0.503 nan 8.150 nan 0.000 0.445 560 R N -0.449 120.020 120.500 -0.052 0.000 2.091 560 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 560 R C 2.257 178.611 176.300 0.090 0.000 1.136 560 R CA 1.627 57.718 56.100 -0.014 0.000 0.959 560 R CB -0.393 29.751 30.300 -0.261 0.000 0.856 560 R HN 0.471 nan 8.270 nan 0.000 0.437 561 A N -0.089 122.747 122.820 0.027 0.000 1.897 561 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 561 A C 2.184 179.930 177.584 0.271 0.000 1.181 561 A CA 1.232 53.344 52.037 0.125 0.000 0.620 561 A CB -0.198 18.837 19.000 0.058 0.000 0.821 561 A HN 0.229 nan 8.150 nan 0.000 0.443 562 V N -1.599 118.410 119.914 0.159 0.000 2.591 562 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 562 V C 2.273 178.449 176.094 0.137 0.000 1.053 562 V CA 1.632 63.967 62.300 0.059 0.000 1.068 562 V CB -0.929 30.860 31.823 -0.057 0.000 0.689 562 V HN 0.706 nan 8.190 nan 0.000 0.462 563 Y N 1.465 121.815 120.300 0.084 0.000 2.293 563 Y HA -0.021 4.529 4.550 -0.000 0.000 0.291 563 Y C 1.596 177.588 175.900 0.154 0.000 1.137 563 Y CA 1.084 59.247 58.100 0.105 0.000 1.202 563 Y CB 0.076 38.612 38.460 0.127 0.000 0.990 563 Y HN 0.023 nan 8.280 nan 0.000 0.537 564 K N 2.409 122.954 120.400 0.242 0.000 2.451 564 K HA -0.086 4.234 4.320 -0.000 0.000 0.280 564 K C -1.003 175.681 176.600 0.139 0.000 1.020 564 K CA 0.163 56.553 56.287 0.172 0.000 1.008 564 K CB 0.242 32.880 32.500 0.230 0.000 0.917 564 K HN 0.236 nan 8.250 nan 0.000 0.478 565 D N 2.785 123.204 120.400 0.032 0.000 2.325 565 D HA 0.370 5.010 4.640 -0.000 0.000 0.251 565 D C -1.210 175.108 176.300 0.031 0.000 1.196 565 D CA -0.143 53.888 54.000 0.052 0.000 0.866 565 D CB 0.769 41.559 40.800 -0.018 0.000 1.101 565 D HN 0.566 nan 8.370 nan 0.000 0.476 566 A N 3.432 126.261 122.820 0.015 0.000 2.593 566 A HA 0.391 4.711 4.320 -0.000 0.000 0.290 566 A C 0.232 177.735 177.584 -0.136 0.000 1.126 566 A CA -0.680 51.244 52.037 -0.188 0.000 0.695 566 A CB 1.264 19.954 19.000 -0.517 0.000 1.290 566 A HN 0.520 nan 8.150 nan 0.000 0.414 567 D N -0.676 119.655 120.400 -0.115 0.000 2.240 567 D HA 0.105 4.745 4.640 -0.000 0.000 0.206 567 D C -0.164 176.114 176.300 -0.037 0.000 0.963 567 D CA 1.142 55.130 54.000 -0.020 0.000 0.863 567 D CB 0.376 41.191 40.800 0.025 0.000 0.973 567 D HN 0.219 nan 8.370 nan 0.000 0.501 568 L N 0.415 121.523 121.223 -0.192 0.000 2.436 568 L HA 0.321 4.661 4.340 -0.000 0.000 0.268 568 L C -1.912 174.784 176.870 -0.290 0.000 0.974 568 L CA -0.956 53.804 54.840 -0.134 0.000 0.826 568 L CB 1.748 43.719 42.059 -0.146 0.000 1.291 568 L HN -0.220 nan 8.230 nan 0.000 0.406 569 Y N 5.358 125.676 120.300 0.030 0.000 2.335 569 Y HA 0.619 5.169 4.550 -0.000 0.000 0.338 569 Y C -0.455 175.489 175.900 0.074 0.000 0.977 569 Y CA -0.579 57.554 58.100 0.054 0.000 1.114 569 Y CB 1.592 40.077 38.460 0.041 0.000 1.182 569 Y HN 0.369 nan 8.280 nan 0.000 0.463 570 L N 5.596 126.955 121.223 0.227 0.000 2.294 570 L HA 0.405 4.745 4.340 -0.000 0.000 0.283 570 L C -1.307 175.708 176.870 0.242 0.000 1.015 570 L CA -0.788 54.200 54.840 0.246 0.000 0.831 570 L CB 0.976 43.219 42.059 0.307 0.000 1.217 570 L HN 0.401 nan 8.230 nan 0.000 0.420 571 L N 3.374 124.693 121.223 0.160 0.000 2.324 571 L HA 0.335 4.675 4.340 -0.000 0.000 0.274 571 L C -0.150 176.748 176.870 0.046 0.000 1.012 571 L CA -0.218 54.651 54.840 0.048 0.000 0.859 571 L CB 0.974 43.050 42.059 0.029 0.000 1.224 571 L HN 0.404 nan 8.230 nan 0.000 0.429 572 D N 2.126 122.535 120.400 0.015 0.000 2.468 572 D HA 0.231 4.871 4.640 -0.000 0.000 0.218 572 D C 0.302 176.593 176.300 -0.014 0.000 1.155 572 D CA 0.207 54.244 54.000 0.062 0.000 0.924 572 D CB 0.499 41.391 40.800 0.153 0.000 1.029 572 D HN 0.506 nan 8.370 nan 0.000 0.515 573 S N 3.131 118.825 115.700 -0.010 0.000 3.698 573 S HA -0.126 4.344 4.470 -0.000 0.000 0.338 573 S C -1.349 173.180 174.600 -0.119 0.000 1.089 573 S CA 0.393 58.576 58.200 -0.029 0.000 0.991 573 S CB -0.993 62.209 63.200 0.004 0.000 0.909 573 S HN 0.595 nan 8.310 nan 0.000 0.485 574 P HA 0.008 nan 4.420 nan 0.000 0.223 574 P C 0.292 177.438 177.300 -0.258 0.000 1.151 574 P CA 0.878 63.746 63.100 -0.387 0.000 0.787 574 P CB -0.217 31.015 31.700 -0.781 0.000 0.788 575 F N 0.715 120.736 119.950 0.118 0.000 2.509 575 F HA 0.532 5.059 4.527 -0.000 0.000 0.344 575 F C 1.488 177.260 175.800 -0.047 0.000 1.197 575 F CA -0.774 57.287 58.000 0.103 0.000 1.294 575 F CB 0.043 39.147 39.000 0.173 0.000 1.643 575 F HN -0.104 nan 8.300 nan 0.000 0.596 576 G N 0.136 108.868 108.800 -0.114 0.000 4.238 576 G HA2 0.251 4.211 3.960 -0.000 0.000 0.292 576 G HA3 0.251 4.211 3.960 -0.000 0.000 0.292 576 G C -0.506 173.987 174.900 -0.679 0.000 1.036 576 G CA 0.057 44.900 45.100 -0.427 0.000 0.812 576 G HN 0.259 nan 8.290 nan 0.000 0.489 577 Y N -1.056 119.254 120.300 0.017 0.000 2.686 577 Y HA 0.501 5.051 4.550 -0.000 0.000 0.330 577 Y C 1.404 177.289 175.900 -0.025 0.000 1.082 577 Y CA -0.998 57.102 58.100 -0.001 0.000 1.158 577 Y CB 1.196 39.661 38.460 0.009 0.000 1.333 577 Y HN -0.151 nan 8.280 nan 0.000 0.519 578 L N 0.307 121.621 121.223 0.151 0.000 2.179 578 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 578 L C 0.225 177.096 176.870 0.002 0.000 1.096 578 L CA 0.761 55.627 54.840 0.043 0.000 0.779 578 L CB -0.296 41.793 42.059 0.049 0.000 0.922 578 L HN 0.656 nan 8.230 nan 0.000 0.443 579 D N 0.178 120.607 120.400 0.048 0.000 2.545 579 D HA -0.022 4.618 4.640 -0.000 0.000 0.227 579 D C 1.044 177.329 176.300 -0.024 0.000 1.150 579 D CA 0.024 54.040 54.000 0.026 0.000 1.046 579 D CB 0.946 41.784 40.800 0.064 0.000 1.098 579 D HN -0.107 nan 8.370 nan 0.000 0.502 580 V N 1.244 121.028 119.914 -0.217 0.000 2.488 580 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 580 V C 1.594 177.497 176.094 -0.319 0.000 1.046 580 V CA 1.040 63.151 62.300 -0.314 0.000 1.053 580 V CB -0.495 31.057 31.823 -0.451 0.000 0.679 580 V HN 0.361 nan 8.190 nan 0.000 0.458 581 F N 0.253 120.209 119.950 0.010 0.000 2.134 581 F HA -0.180 4.346 4.527 -0.000 0.000 0.299 581 F C 2.544 178.347 175.800 0.005 0.000 1.097 581 F CA 1.758 59.759 58.000 0.001 0.000 1.264 581 F CB -1.291 37.709 39.000 -0.001 0.000 1.001 581 F HN 0.077 nan 8.300 nan 0.000 0.479 582 T N -0.246 114.412 114.554 0.174 0.000 2.720 582 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 582 T C 1.691 176.441 174.700 0.084 0.000 1.037 582 T CA 1.717 63.881 62.100 0.108 0.000 1.144 582 T CB -0.383 68.539 68.868 0.091 0.000 0.864 582 T HN 0.352 nan 8.240 nan 0.000 0.444 583 E N 0.877 121.123 120.200 0.077 0.000 2.077 583 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 583 E C 2.345 178.878 176.600 -0.111 0.000 0.989 583 E CA 1.096 57.530 56.400 0.057 0.000 0.800 583 E CB -0.138 29.637 29.700 0.124 0.000 0.746 583 E HN 0.607 nan 8.360 nan 0.000 0.452 584 E N 0.849 121.024 120.200 -0.043 0.000 2.058 584 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 584 E C 2.183 178.799 176.600 0.027 0.000 0.997 584 E CA 1.251 57.650 56.400 -0.000 0.000 0.801 584 E CB -0.033 29.694 29.700 0.046 0.000 0.746 584 E HN 0.268 nan 8.360 nan 0.000 0.450 585 Q N 0.134 119.954 119.800 0.034 0.000 2.084 585 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 585 Q C 2.353 178.348 176.000 -0.009 0.000 0.978 585 Q CA 1.519 57.333 55.803 0.018 0.000 0.844 585 Q CB -0.082 28.673 28.738 0.028 0.000 0.898 585 Q HN 0.141 nan 8.270 nan 0.000 0.426 586 V N 0.588 120.506 119.914 0.007 0.000 2.295 586 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 586 V C 1.903 177.975 176.094 -0.037 0.000 1.049 586 V CA 1.907 64.230 62.300 0.039 0.000 1.024 586 V CB -0.659 31.291 31.823 0.212 0.000 0.648 586 V HN 0.352 nan 8.190 nan 0.000 0.447 587 F N 0.833 120.548 119.950 -0.392 0.000 2.095 587 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 587 F C 2.566 178.225 175.800 -0.235 0.000 1.104 587 F CA 2.113 59.806 58.000 -0.511 0.000 1.232 587 F CB -0.105 38.422 39.000 -0.789 0.000 0.987 587 F HN 0.100 nan 8.300 nan 0.000 0.475 588 E N 0.116 120.162 120.200 -0.256 0.000 2.017 588 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 588 E C 2.402 178.865 176.600 -0.228 0.000 0.997 588 E CA 1.662 57.906 56.400 -0.260 0.000 0.804 588 E CB -0.377 29.272 29.700 -0.084 0.000 0.757 588 E HN 0.392 nan 8.360 nan 0.000 0.448 589 S N -0.108 115.506 115.700 -0.143 0.000 2.371 589 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 589 S C 2.071 176.597 174.600 -0.123 0.000 1.029 589 S CA 0.890 59.023 58.200 -0.112 0.000 0.978 589 S CB -0.178 62.980 63.200 -0.071 0.000 0.833 589 S HN 0.378 nan 8.310 nan 0.000 0.466 590 C N 0.865 120.095 119.300 -0.117 0.000 2.602 590 C HA 0.173 4.633 4.460 -0.000 0.000 0.282 590 C C 2.581 177.471 174.990 -0.166 0.000 1.313 590 C CA 0.291 59.245 59.018 -0.108 0.000 1.699 590 C CB -1.050 26.668 27.740 -0.038 0.000 2.124 590 C HN 0.359 nan 8.230 nan 0.000 0.509 591 V N 0.473 120.253 119.914 -0.223 0.000 2.379 591 V HA -0.148 3.971 4.120 -0.000 0.000 0.245 591 V C 2.524 178.398 176.094 -0.367 0.000 1.044 591 V CA 2.293 64.430 62.300 -0.271 0.000 1.036 591 V CB -0.855 30.824 31.823 -0.240 0.000 0.664 591 V HN 0.748 nan 8.190 nan 0.000 0.453 592 C N -0.629 118.361 119.300 -0.517 0.000 2.519 592 C HA 0.041 4.501 4.460 -0.000 0.000 0.281 592 C C 2.644 177.496 174.990 -0.231 0.000 1.331 592 C CA 0.363 59.142 59.018 -0.398 0.000 1.725 592 C CB -0.544 26.908 27.740 -0.481 0.000 2.079 592 C HN 0.517 nan 8.230 nan 0.000 0.496 593 K N 0.434 120.711 120.400 -0.205 0.000 2.102 593 K HA 0.084 4.404 4.320 -0.000 0.000 0.206 593 K C 1.901 178.429 176.600 -0.120 0.000 1.031 593 K CA 0.423 56.627 56.287 -0.138 0.000 0.962 593 K CB -0.678 31.751 32.500 -0.119 0.000 0.811 593 K HN 0.163 nan 8.250 nan 0.000 0.453 594 L N 1.471 122.620 121.223 -0.122 0.000 2.013 594 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 594 L C 1.869 178.665 176.870 -0.123 0.000 1.073 594 L CA 1.807 56.581 54.840 -0.110 0.000 0.753 594 L CB -0.177 41.818 42.059 -0.107 0.000 0.890 594 L HN 0.193 nan 8.230 nan 0.000 0.432 595 M N -1.331 118.178 119.600 -0.152 0.000 2.493 595 M HA 0.169 4.649 4.480 -0.000 0.000 0.244 595 M C 1.818 178.046 176.300 -0.119 0.000 1.182 595 M CA 0.408 55.607 55.300 -0.169 0.000 0.981 595 M CB -0.049 32.414 32.600 -0.230 0.000 1.551 595 M HN 0.337 nan 8.290 nan 0.000 0.476 596 A N 1.454 124.212 122.820 -0.104 0.000 2.042 596 A HA -0.168 4.152 4.320 -0.000 0.000 0.222 596 A C 1.604 179.160 177.584 -0.046 0.000 1.167 596 A CA 1.682 53.671 52.037 -0.080 0.000 0.649 596 A CB -0.388 18.567 19.000 -0.074 0.000 0.809 596 A HN 0.553 nan 8.150 nan 0.000 0.457 597 N N -0.710 117.968 118.700 -0.036 0.000 2.204 597 N HA 0.096 4.835 4.740 -0.000 0.000 0.219 597 N C -0.559 174.959 175.510 0.014 0.000 1.151 597 N CA 0.095 53.140 53.050 -0.008 0.000 0.867 597 N CB 0.579 39.062 38.487 -0.007 0.000 1.043 597 N HN 0.264 nan 8.380 nan 0.000 0.516 598 K N 1.024 121.429 120.400 0.008 0.000 2.110 598 K HA 0.335 4.655 4.320 -0.000 0.000 0.263 598 K C 0.064 176.721 176.600 0.095 0.000 0.975 598 K CA -0.282 56.046 56.287 0.069 0.000 0.895 598 K CB 1.143 33.646 32.500 0.005 0.000 1.060 598 K HN -0.169 nan 8.250 nan 0.000 0.448 599 T N 4.185 118.829 114.554 0.150 0.000 2.737 599 T HA 0.223 4.573 4.350 -0.000 0.000 0.296 599 T C 0.275 175.083 174.700 0.180 0.000 0.922 599 T CA -0.488 61.690 62.100 0.130 0.000 1.079 599 T CB 0.115 69.046 68.868 0.104 0.000 0.892 599 T HN 0.394 nan 8.240 nan 0.000 0.514 600 R N 3.024 123.608 120.500 0.140 0.000 2.686 600 R HA 0.663 5.003 4.340 -0.000 0.000 0.283 600 R C -1.528 174.856 176.300 0.140 0.000 0.978 600 R CA -0.962 55.237 56.100 0.165 0.000 0.897 600 R CB 1.471 31.845 30.300 0.125 0.000 1.192 600 R HN 0.466 nan 8.270 nan 0.000 0.457 601 I N 2.966 123.626 120.570 0.150 0.000 2.418 601 I HA 0.286 4.455 4.170 -0.000 0.000 0.287 601 I C -0.950 175.262 176.117 0.159 0.000 1.008 601 I CA -1.191 60.194 61.300 0.143 0.000 1.104 601 I CB 2.009 40.080 38.000 0.119 0.000 1.264 601 I HN 0.427 nan 8.210 nan 0.000 0.438 602 L N 8.567 129.894 121.223 0.174 0.000 2.318 602 L HA 0.489 4.829 4.340 -0.000 0.000 0.277 602 L C -0.618 176.368 176.870 0.192 0.000 1.008 602 L CA -0.444 54.512 54.840 0.194 0.000 0.846 602 L CB 1.456 43.671 42.059 0.259 0.000 1.220 602 L HN 0.284 nan 8.230 nan 0.000 0.423 603 V N 4.572 124.584 119.914 0.162 0.000 2.470 603 V HA 0.517 4.637 4.120 -0.000 0.000 0.276 603 V C 0.541 176.734 176.094 0.166 0.000 1.040 603 V CA 0.157 62.549 62.300 0.152 0.000 1.008 603 V CB 0.694 32.594 31.823 0.129 0.000 0.990 603 V HN 0.907 nan 8.190 nan 0.000 0.477 604 T N 2.442 117.105 114.554 0.181 0.000 2.843 604 T HA 0.454 4.803 4.350 -0.000 0.000 0.302 604 T C 0.041 174.819 174.700 0.130 0.000 1.232 604 T CA 0.088 62.308 62.100 0.199 0.000 1.009 604 T CB 1.982 71.055 68.868 0.340 0.000 1.254 604 T HN 0.739 nan 8.240 nan 0.000 0.504 605 S N 1.537 117.285 115.700 0.079 0.000 2.661 605 S HA 0.466 4.936 4.470 -0.000 0.000 0.245 605 S C -0.275 174.365 174.600 0.067 0.000 1.117 605 S CA -0.733 57.520 58.200 0.089 0.000 1.091 605 S CB -0.312 62.929 63.200 0.068 0.000 0.887 605 S HN 0.602 nan 8.310 nan 0.000 0.491 606 K N 0.693 121.034 120.400 -0.098 0.000 2.259 606 K HA 0.502 4.822 4.320 -0.000 0.000 0.252 606 K C 0.407 176.895 176.600 -0.186 0.000 0.936 606 K CA -0.947 55.199 56.287 -0.235 0.000 0.810 606 K CB 1.282 33.314 32.500 -0.780 0.000 1.143 606 K HN 0.021 nan 8.250 nan 0.000 0.427 607 M N 1.002 120.558 119.600 -0.073 0.000 2.236 607 M HA -0.074 4.406 4.480 -0.000 0.000 0.266 607 M C 1.845 178.106 176.300 -0.064 0.000 1.070 607 M CA 1.423 56.707 55.300 -0.028 0.000 1.137 607 M CB -0.736 31.828 32.600 -0.060 0.000 1.378 607 M HN 0.714 nan 8.290 nan 0.000 0.426 608 E N 0.758 120.866 120.200 -0.153 0.000 2.136 608 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 608 E C 1.690 178.237 176.600 -0.089 0.000 1.019 608 E CA 2.056 58.368 56.400 -0.147 0.000 0.819 608 E CB -0.385 29.218 29.700 -0.161 0.000 0.739 608 E HN 0.677 nan 8.360 nan 0.000 0.458 609 H N -1.425 117.435 119.070 -0.350 0.000 2.428 609 H HA -0.045 4.511 4.556 -0.000 0.000 0.296 609 H C 1.799 177.122 175.328 -0.008 0.000 1.062 609 H CA 0.587 56.430 56.048 -0.340 0.000 1.350 609 H CB 0.171 29.689 29.762 -0.408 0.000 1.403 609 H HN 0.127 nan 8.280 nan 0.000 0.533 610 L N 0.733 122.046 121.223 0.150 0.000 2.027 610 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 610 L C 2.545 179.528 176.870 0.187 0.000 1.074 610 L CA 1.482 56.460 54.840 0.229 0.000 0.745 610 L CB -0.543 41.705 42.059 0.315 0.000 0.898 610 L HN 0.219 nan 8.230 nan 0.000 0.433 611 R N -0.706 119.730 120.500 -0.107 0.000 2.237 611 R HA -0.148 4.192 4.340 -0.000 0.000 0.219 611 R C 1.712 177.852 176.300 -0.266 0.000 1.080 611 R CA 1.052 56.743 56.100 -0.680 0.000 0.995 611 R CB 0.107 29.782 30.300 -1.041 0.000 0.875 611 R HN 0.051 nan 8.270 nan 0.000 0.462 612 K N 0.281 120.669 120.400 -0.021 0.000 2.334 612 K HA 0.298 4.618 4.320 -0.000 0.000 0.195 612 K C 0.181 176.847 176.600 0.110 0.000 1.045 612 K CA 0.602 56.939 56.287 0.083 0.000 1.004 612 K CB 0.555 33.228 32.500 0.288 0.000 0.837 612 K HN 0.272 nan 8.250 nan 0.000 0.510 613 A N 1.047 123.954 122.820 0.145 0.000 2.346 613 A HA 0.080 4.400 4.320 -0.000 0.000 0.252 613 A C 0.439 178.084 177.584 0.102 0.000 1.089 613 A CA 0.101 52.224 52.037 0.143 0.000 0.797 613 A CB 0.153 19.257 19.000 0.174 0.000 1.047 613 A HN 0.238 nan 8.150 nan 0.000 0.494 614 D N 0.024 120.474 120.400 0.083 0.000 2.183 614 D HA 0.061 4.700 4.640 -0.000 0.000 0.205 614 D C 0.235 176.562 176.300 0.046 0.000 0.962 614 D CA 1.250 55.286 54.000 0.060 0.000 0.849 614 D CB 0.268 41.098 40.800 0.051 0.000 0.978 614 D HN 0.493 nan 8.370 nan 0.000 0.488 615 K N -0.084 120.343 120.400 0.044 0.000 2.512 615 K HA 0.626 4.945 4.320 -0.000 0.000 0.263 615 K C -1.032 175.579 176.600 0.019 0.000 0.966 615 K CA -0.594 55.671 56.287 -0.037 0.000 0.851 615 K CB 3.037 35.488 32.500 -0.083 0.000 1.395 615 K HN -0.189 nan 8.250 nan 0.000 0.440 616 I N 2.094 122.630 120.570 -0.056 0.000 2.569 616 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 616 I C -1.232 174.940 176.117 0.091 0.000 1.088 616 I CA -0.785 60.573 61.300 0.097 0.000 1.047 616 I CB 1.848 39.989 38.000 0.235 0.000 1.237 616 I HN 0.289 nan 8.210 nan 0.000 0.421 617 L N 7.064 128.405 121.223 0.198 0.000 2.349 617 L HA 0.606 4.946 4.340 -0.000 0.000 0.278 617 L C -1.002 175.994 176.870 0.210 0.000 0.996 617 L CA -0.628 54.356 54.840 0.241 0.000 0.825 617 L CB 1.614 43.817 42.059 0.239 0.000 1.243 617 L HN 0.542 nan 8.230 nan 0.000 0.412 618 I N 5.192 125.902 120.570 0.234 0.000 2.330 618 I HA 0.289 4.458 4.170 -0.000 0.000 0.289 618 I C -0.629 175.599 176.117 0.184 0.000 1.001 618 I CA -0.676 60.721 61.300 0.161 0.000 1.193 618 I CB 1.573 39.603 38.000 0.050 0.000 1.345 618 I HN 0.301 nan 8.210 nan 0.000 0.461 619 L N 6.079 127.390 121.223 0.147 0.000 2.344 619 L HA 0.538 4.878 4.340 -0.000 0.000 0.272 619 L C -0.514 176.482 176.870 0.211 0.000 1.035 619 L CA -0.524 54.414 54.840 0.162 0.000 0.807 619 L CB 1.019 43.150 42.059 0.120 0.000 1.237 619 L HN 0.480 nan 8.230 nan 0.000 0.442 620 H N 2.105 121.229 119.070 0.091 0.000 3.149 620 H HA 0.277 4.832 4.556 -0.000 0.000 0.334 620 H C -0.821 174.558 175.328 0.084 0.000 1.000 620 H CA -0.749 55.347 56.048 0.079 0.000 1.415 620 H CB 0.692 30.509 29.762 0.093 0.000 1.819 620 H HN 0.570 nan 8.280 nan 0.000 0.486 621 Q N 3.577 123.301 119.800 -0.126 0.000 2.407 621 Q HA -0.204 4.136 4.340 -0.000 0.000 0.367 621 Q C 1.148 177.128 176.000 -0.034 0.000 1.337 621 Q CA 1.533 57.267 55.803 -0.114 0.000 1.105 621 Q CB -1.137 27.452 28.738 -0.248 0.000 1.242 621 Q HN 1.260 nan 8.270 nan 0.000 0.311 622 G N 0.173 108.981 108.800 0.013 0.000 2.216 622 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.269 622 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.269 622 G C 0.096 174.991 174.900 -0.008 0.000 0.981 622 G CA 0.726 45.824 45.100 -0.004 0.000 0.658 622 G HN 1.017 nan 8.290 nan 0.000 0.539 623 S N -1.149 114.566 115.700 0.026 0.000 2.566 623 S HA 0.686 5.156 4.470 -0.000 0.000 0.298 623 S C 0.119 174.779 174.600 0.101 0.000 1.083 623 S CA 0.635 58.861 58.200 0.043 0.000 0.978 623 S CB 1.931 65.157 63.200 0.043 0.000 1.073 623 S HN 1.135 nan 8.310 nan 0.000 0.491 624 S N 3.304 119.052 115.700 0.079 0.000 2.485 624 S HA 0.203 4.673 4.470 -0.000 0.000 0.312 624 S C 0.519 175.213 174.600 0.156 0.000 1.102 624 S CA -0.523 57.742 58.200 0.108 0.000 1.066 624 S CB -0.559 62.666 63.200 0.041 0.000 1.102 624 S HN 0.776 nan 8.310 nan 0.000 0.519 625 Y N 5.517 125.875 120.300 0.097 0.000 2.333 625 Y HA 0.184 4.733 4.550 -0.000 0.000 0.290 625 Y C 0.065 176.059 175.900 0.157 0.000 1.144 625 Y CA 1.070 59.229 58.100 0.099 0.000 1.228 625 Y CB 0.179 38.666 38.460 0.045 0.000 0.985 625 Y HN 0.725 nan 8.280 nan 0.000 0.542 626 F N -0.649 119.346 119.950 0.074 0.000 2.704 626 F HA 0.319 4.846 4.527 -0.000 0.000 0.312 626 F C -2.340 173.529 175.800 0.115 0.000 1.108 626 F CA -1.513 56.497 58.000 0.016 0.000 1.005 626 F CB 0.549 39.531 39.000 -0.031 0.000 1.277 626 F HN -0.227 nan 8.300 nan 0.000 0.445 627 Y N 5.014 124.680 120.300 -1.057 0.000 2.362 627 Y HA 0.738 5.288 4.550 -0.000 0.000 0.326 627 Y C -0.527 174.754 175.900 -1.033 0.000 1.083 627 Y CA 0.110 57.744 58.100 -0.777 0.000 1.073 627 Y CB 1.779 40.039 38.460 -0.333 0.000 1.211 627 Y HN 1.098 nan 8.280 nan 0.000 0.433 628 G N 2.254 110.247 108.800 -1.345 0.000 2.367 628 G HA2 0.335 4.295 3.960 -0.000 0.000 0.272 628 G HA3 0.335 4.295 3.960 -0.000 0.000 0.272 628 G C -0.775 173.959 174.900 -0.276 0.000 1.271 628 G CA -0.268 44.364 45.100 -0.780 0.000 0.893 628 G HN 0.869 nan 8.290 nan 0.000 0.485 629 T N -1.831 112.712 114.554 -0.018 0.000 2.810 629 T HA 0.522 4.872 4.350 -0.000 0.000 0.277 629 T C 1.170 176.010 174.700 0.233 0.000 0.973 629 T CA 0.434 62.593 62.100 0.099 0.000 0.949 629 T CB 1.185 70.103 68.868 0.084 0.000 1.075 629 T HN 0.769 nan 8.240 nan 0.000 0.537 630 F N 0.252 120.252 119.950 0.084 0.000 2.128 630 F HA 0.047 4.574 4.527 -0.000 0.000 0.295 630 F C 2.888 178.712 175.800 0.040 0.000 1.100 630 F CA 1.750 59.788 58.000 0.063 0.000 1.260 630 F CB -0.692 38.334 39.000 0.043 0.000 1.009 630 F HN 0.597 nan 8.300 nan 0.000 0.476 631 S N -0.012 115.798 115.700 0.184 0.000 2.359 631 S HA -0.262 4.208 4.470 -0.000 0.000 0.224 631 S C 1.972 176.569 174.600 -0.005 0.000 1.035 631 S CA 1.753 60.001 58.200 0.080 0.000 1.018 631 S CB -0.407 62.857 63.200 0.106 0.000 0.876 631 S HN 0.508 nan 8.310 nan 0.000 0.448 632 E N 0.137 120.375 120.200 0.064 0.000 2.086 632 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 632 E C 2.006 178.624 176.600 0.030 0.000 1.012 632 E CA 1.493 57.967 56.400 0.122 0.000 0.812 632 E CB -0.259 29.594 29.700 0.255 0.000 0.743 632 E HN 0.386 nan 8.360 nan 0.000 0.453 633 L N 1.006 122.116 121.223 -0.187 0.000 2.017 633 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 633 L C 2.088 178.661 176.870 -0.496 0.000 1.073 633 L CA 1.828 56.208 54.840 -0.767 0.000 0.745 633 L CB -0.379 41.155 42.059 -0.875 0.000 0.894 633 L HN 0.119 nan 8.230 nan 0.000 0.432 634 Q N -1.136 118.402 119.800 -0.437 0.000 2.135 634 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 634 Q C 2.355 178.238 176.000 -0.194 0.000 0.981 634 Q CA 1.908 57.522 55.803 -0.316 0.000 0.856 634 Q CB -0.156 28.419 28.738 -0.273 0.000 0.902 634 Q HN 0.686 nan 8.270 nan 0.000 0.425 635 S N 0.033 115.645 115.700 -0.147 0.000 2.355 635 S HA 0.041 4.511 4.470 -0.000 0.000 0.216 635 S C 1.748 176.303 174.600 -0.075 0.000 1.037 635 S CA 0.011 58.160 58.200 -0.085 0.000 0.955 635 S CB -0.093 63.082 63.200 -0.041 0.000 0.877 635 S HN 0.330 nan 8.310 nan 0.000 0.488 636 L N 0.790 121.981 121.223 -0.052 0.000 2.456 636 L HA 0.177 4.517 4.340 -0.000 0.000 0.224 636 L C 0.518 177.344 176.870 -0.074 0.000 1.148 636 L CA 0.840 55.674 54.840 -0.010 0.000 0.825 636 L CB 0.005 42.148 42.059 0.141 0.000 0.937 636 L HN 0.227 nan 8.230 nan 0.000 0.450 637 R N -0.814 119.591 120.500 -0.159 0.000 2.583 637 R HA 0.192 4.532 4.340 -0.000 0.000 0.282 637 R C -1.964 174.256 176.300 -0.134 0.000 1.288 637 R CA -1.004 55.002 56.100 -0.155 0.000 1.415 637 R CB 0.204 30.359 30.300 -0.242 0.000 1.331 637 R HN 0.050 nan 8.270 nan 0.000 0.719 638 P HA -0.105 nan 4.420 nan 0.000 0.222 638 P C 0.362 177.507 177.300 -0.257 0.000 1.147 638 P CA 0.966 63.961 63.100 -0.175 0.000 0.790 638 P CB 0.550 32.165 31.700 -0.143 0.000 0.780 639 D N -0.652 119.521 120.400 -0.378 0.000 2.103 639 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 639 D C 1.804 177.615 176.300 -0.815 0.000 0.978 639 D CA 0.754 54.251 54.000 -0.840 0.000 0.829 639 D CB -1.049 38.916 40.800 -1.392 0.000 0.981 639 D HN 0.122 nan 8.370 nan 0.000 0.464 640 F N 2.028 121.659 119.950 -0.532 0.000 2.095 640 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 640 F C 2.363 178.035 175.800 -0.215 0.000 1.104 640 F CA 1.571 59.451 58.000 -0.200 0.000 1.232 640 F CB -0.211 38.765 39.000 -0.040 0.000 0.987 640 F HN -0.171 nan 8.300 nan 0.000 0.475 641 S N -0.485 115.120 115.700 -0.158 0.000 2.368 641 S HA -0.238 4.231 4.470 -0.000 0.000 0.225 641 S C 2.234 176.648 174.600 -0.310 0.000 1.030 641 S CA 1.371 59.410 58.200 -0.268 0.000 0.999 641 S CB -0.757 62.322 63.200 -0.200 0.000 0.844 641 S HN 0.584 nan 8.310 nan 0.000 0.459 642 S N 1.486 117.028 115.700 -0.263 0.000 2.383 642 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 642 S C 1.874 176.351 174.600 -0.206 0.000 1.026 642 S CA 1.676 59.751 58.200 -0.208 0.000 0.981 642 S CB -0.256 62.834 63.200 -0.183 0.000 0.818 642 S HN 0.386 nan 8.310 nan 0.000 0.472 643 K N 0.818 121.084 120.400 -0.222 0.000 2.001 643 K HA 0.087 4.407 4.320 -0.000 0.000 0.208 643 K C 1.986 178.481 176.600 -0.175 0.000 1.048 643 K CA 1.588 57.781 56.287 -0.157 0.000 0.932 643 K CB -0.809 31.673 32.500 -0.031 0.000 0.715 643 K HN 0.401 nan 8.250 nan 0.000 0.437 644 L N 0.123 121.119 121.223 -0.378 0.000 2.005 644 L HA -0.089 4.250 4.340 -0.000 0.000 0.207 644 L C 2.174 178.867 176.870 -0.295 0.000 1.072 644 L CA 1.196 55.751 54.840 -0.475 0.000 0.744 644 L CB -0.410 41.105 42.059 -0.906 0.000 0.895 644 L HN 0.234 nan 8.230 nan 0.000 0.433 645 M N -0.425 119.025 119.600 -0.250 0.000 2.632 645 M HA -0.009 4.471 4.480 -0.000 0.000 0.256 645 M C 2.089 178.337 176.300 -0.085 0.000 1.080 645 M CA 0.847 56.073 55.300 -0.124 0.000 1.084 645 M CB -2.066 30.484 32.600 -0.083 0.000 1.439 645 M HN 0.274 nan 8.290 nan 0.000 0.509 646 G N -0.441 108.288 108.800 -0.118 0.000 2.464 646 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.214 646 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.214 646 G C 0.101 174.932 174.900 -0.114 0.000 1.218 646 G CA -0.039 44.965 45.100 -0.160 0.000 0.794 646 G HN 0.378 nan 8.290 nan 0.000 0.542 647 Y N 2.349 122.637 120.300 -0.020 0.000 2.895 647 Y HA -0.051 4.499 4.550 -0.000 0.000 0.334 647 Y C 1.771 177.667 175.900 -0.007 0.000 1.261 647 Y CA 0.379 58.504 58.100 0.041 0.000 1.560 647 Y CB 0.328 38.855 38.460 0.111 0.000 1.253 647 Y HN 0.253 nan 8.280 nan 0.000 0.582 648 D N 1.509 121.999 120.400 0.150 0.000 2.092 648 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 648 D C 0.867 177.186 176.300 0.032 0.000 0.994 648 D CA 2.219 56.265 54.000 0.077 0.000 0.828 648 D CB -0.080 40.769 40.800 0.081 0.000 0.963 648 D HN 0.632 nan 8.370 nan 0.000 0.450 649 T N -2.077 112.471 114.554 -0.010 0.000 3.732 649 T HA 0.187 4.537 4.350 -0.000 0.000 0.234 649 T C 0.648 175.023 174.700 -0.540 0.000 1.146 649 T CA -0.709 61.303 62.100 -0.147 0.000 1.454 649 T CB -0.526 68.305 68.868 -0.062 0.000 0.910 649 T HN -0.081 nan 8.240 nan 0.000 0.640 650 F N 2.721 122.205 119.950 -0.776 0.000 2.120 650 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 650 F C 1.406 176.667 175.800 -0.898 0.000 1.095 650 F CA 1.767 59.020 58.000 -1.245 0.000 1.249 650 F CB -0.076 38.547 39.000 -0.629 0.000 0.995 650 F HN 0.299 nan 8.300 nan 0.000 0.480 651 D N -0.309 119.866 120.400 -0.375 0.000 2.309 651 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 651 D C 1.736 177.820 176.300 -0.361 0.000 0.968 651 D CA 1.014 54.817 54.000 -0.329 0.000 0.882 651 D CB -0.263 40.406 40.800 -0.219 0.000 0.918 651 D HN 0.533 nan 8.370 nan 0.000 0.503 652 Q N -0.972 118.605 119.800 -0.372 0.000 2.282 652 Q HA 0.154 4.494 4.340 -0.000 0.000 0.206 652 Q C 0.175 176.114 176.000 -0.102 0.000 0.878 652 Q CA -0.246 55.411 55.803 -0.243 0.000 0.944 652 Q CB 0.577 29.209 28.738 -0.176 0.000 1.100 652 Q HN 0.302 nan 8.270 nan 0.000 0.509 653 F N 1.627 121.384 119.950 -0.321 0.000 2.440 653 F HA 0.056 4.583 4.527 -0.000 0.000 0.323 653 F C 1.554 177.171 175.800 -0.305 0.000 1.192 653 F CA -0.851 56.953 58.000 -0.327 0.000 1.252 653 F CB 0.608 39.317 39.000 -0.485 0.000 1.214 653 F HN -0.022 nan 8.300 nan 0.000 0.578 654 T N -1.492 113.038 114.554 -0.041 0.000 2.903 654 T HA -0.062 4.288 4.350 -0.000 0.000 0.314 654 T C 1.001 175.621 174.700 -0.133 0.000 1.078 654 T CA -0.683 61.360 62.100 -0.095 0.000 1.114 654 T CB 1.186 70.001 68.868 -0.089 0.000 0.987 654 T HN 0.676 nan 8.240 nan 0.000 0.548 655 E N 0.834 120.949 120.200 -0.142 0.000 2.130 655 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 655 E C 1.858 178.392 176.600 -0.111 0.000 0.998 655 E CA 2.052 58.366 56.400 -0.144 0.000 0.806 655 E CB -0.215 29.386 29.700 -0.164 0.000 0.738 655 E HN 0.983 nan 8.360 nan 0.000 0.459 656 E N 0.287 120.430 120.200 -0.095 0.000 2.051 656 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 656 E C 2.352 178.907 176.600 -0.074 0.000 0.991 656 E CA 1.307 57.666 56.400 -0.069 0.000 0.799 656 E CB -0.149 29.515 29.700 -0.060 0.000 0.748 656 E HN 0.088 nan 8.360 nan 0.000 0.449 657 R N 0.311 120.746 120.500 -0.108 0.000 2.070 657 R HA -0.104 4.235 4.340 -0.000 0.000 0.233 657 R C 2.586 178.817 176.300 -0.116 0.000 1.137 657 R CA 1.699 57.720 56.100 -0.132 0.000 0.945 657 R CB -0.105 30.060 30.300 -0.225 0.000 0.845 657 R HN 0.110 nan 8.270 nan 0.000 0.430 658 R N -0.209 120.156 120.500 -0.224 0.000 2.133 658 R HA -0.163 4.177 4.340 -0.000 0.000 0.245 658 R C 2.383 178.702 176.300 0.032 0.000 1.137 658 R CA 2.166 58.060 56.100 -0.343 0.000 0.947 658 R CB -0.561 29.450 30.300 -0.482 0.000 0.865 658 R HN 0.220 nan 8.270 nan 0.000 0.437 659 S N 0.338 116.040 115.700 0.002 0.000 2.428 659 S HA -0.048 4.421 4.470 -0.000 0.000 0.230 659 S C 2.029 176.664 174.600 0.059 0.000 1.014 659 S CA 1.163 59.395 58.200 0.054 0.000 0.957 659 S CB 0.054 63.273 63.200 0.031 0.000 0.784 659 S HN 0.309 nan 8.310 nan 0.000 0.499 660 S N 1.950 117.669 115.700 0.032 0.000 2.355 660 S HA 0.038 4.508 4.470 -0.000 0.000 0.222 660 S C 1.790 176.428 174.600 0.062 0.000 1.031 660 S CA 0.906 59.127 58.200 0.034 0.000 0.993 660 S CB -0.392 62.811 63.200 0.005 0.000 0.859 660 S HN 0.418 nan 8.310 nan 0.000 0.453 661 I N 1.323 121.950 120.570 0.094 0.000 2.208 661 I HA -0.197 3.972 4.170 -0.000 0.000 0.245 661 I C 2.154 178.348 176.117 0.129 0.000 1.097 661 I CA 1.136 62.523 61.300 0.144 0.000 1.363 661 I CB -0.370 37.775 38.000 0.242 0.000 1.051 661 I HN 0.214 nan 8.210 nan 0.000 0.413 662 L N -0.149 121.169 121.223 0.157 0.000 2.046 662 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 662 L C 2.637 179.542 176.870 0.057 0.000 1.077 662 L CA 1.599 56.516 54.840 0.129 0.000 0.747 662 L CB -0.765 41.399 42.059 0.176 0.000 0.896 662 L HN 0.221 nan 8.230 nan 0.000 0.432 663 T N -0.688 113.897 114.554 0.053 0.000 2.652 663 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 663 T C 1.724 176.421 174.700 -0.005 0.000 1.039 663 T CA 1.664 63.780 62.100 0.027 0.000 1.153 663 T CB -0.211 68.695 68.868 0.063 0.000 0.863 663 T HN 0.397 nan 8.240 nan 0.000 0.428 664 E N 0.454 120.666 120.200 0.019 0.000 2.058 664 E HA -0.120 4.229 4.350 -0.000 0.000 0.194 664 E C 2.488 179.072 176.600 -0.025 0.000 0.997 664 E CA 1.523 57.925 56.400 0.004 0.000 0.801 664 E CB -0.309 29.405 29.700 0.024 0.000 0.746 664 E HN 0.392 nan 8.360 nan 0.000 0.450 665 T N 1.307 115.870 114.554 0.015 0.000 2.788 665 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 665 T C 1.703 176.430 174.700 0.046 0.000 1.044 665 T CA 0.758 62.897 62.100 0.064 0.000 1.139 665 T CB -0.101 68.819 68.868 0.087 0.000 0.867 665 T HN -0.027 nan 8.240 nan 0.000 0.454 666 L N 0.573 121.730 121.223 -0.110 0.000 2.240 666 L HA 0.181 4.521 4.340 -0.000 0.000 0.211 666 L C 2.457 179.149 176.870 -0.296 0.000 1.106 666 L CA 1.328 55.941 54.840 -0.378 0.000 0.793 666 L CB -0.591 40.993 42.059 -0.792 0.000 0.927 666 L HN 0.098 nan 8.230 nan 0.000 0.446 667 R N -1.197 119.199 120.500 -0.174 0.000 2.075 667 R HA -0.097 4.242 4.340 -0.000 0.000 0.232 667 R C 2.346 178.614 176.300 -0.053 0.000 1.126 667 R CA 1.099 57.194 56.100 -0.009 0.000 0.963 667 R CB -0.099 30.212 30.300 0.020 0.000 0.858 667 R HN 0.252 nan 8.270 nan 0.000 0.435 668 R N -0.225 120.157 120.500 -0.198 0.000 2.075 668 R HA -0.091 4.248 4.340 -0.000 0.000 0.230 668 R C 0.646 176.708 176.300 -0.397 0.000 1.140 668 R CA 1.370 57.203 56.100 -0.445 0.000 0.928 668 R CB -0.173 29.591 30.300 -0.893 0.000 0.834 668 R HN 0.077 nan 8.270 nan 0.000 0.429 669 F N 0.758 120.777 119.950 0.115 0.000 2.833 669 F HA 0.314 4.841 4.527 -0.000 0.000 0.327 669 F C -0.031 175.933 175.800 0.273 0.000 1.184 669 F CA 0.066 58.177 58.000 0.184 0.000 1.328 669 F CB 0.166 39.301 39.000 0.226 0.000 1.440 669 F HN -0.104 nan 8.300 nan 0.000 0.569 670 S N 0.000 115.870 115.700 0.283 0.000 2.498 670 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 670 S CA 0.000 58.344 58.200 0.240 0.000 1.107 670 S CB 0.000 63.374 63.200 0.291 0.000 0.593 670 S HN 0.000 nan 8.310 nan 0.000 0.517