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 2w01_1_A DATA FIRST_RESID 435 DATA SEQUENCE MGGDRRPITI LTSDLRGFTS TSEGLNPEEV VKVLNIYFGK MADVITHHGG DATA SEQUENCE TIDEFMGDGI LVLFGAPTSQ QDDALRAVAC GVEMQLALRE VNQQVTGLGL DATA SEQUENCE QPLEMGIGIN TGEVVVGNIG SEKRTKYGVV GAQVNLTYRI ESYTTGGQIF DATA SEQUENCE ISSTTLEAAG DRVHVNGNRT VQPKGVKDPV VIWDVAGVGE PYNLSLAVEE DATA SEQUENCE Q 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 435 M HA 0.000 nan 4.480 nan 0.000 0.227 435 M C 0.000 176.317 176.300 0.029 0.000 1.140 435 M CA 0.000 55.348 55.300 0.080 0.000 0.988 435 M CB 0.000 32.630 32.600 0.050 0.000 1.302 436 G N 0.309 109.110 108.800 0.003 0.000 2.299 436 G HA2 0.133 4.093 3.960 -0.001 0.000 0.237 436 G HA3 0.133 4.093 3.960 -0.001 0.000 0.237 436 G C 0.992 175.883 174.900 -0.016 0.000 1.027 436 G CA 0.246 45.344 45.100 -0.004 0.000 0.619 436 G HN 1.766 nan 8.290 nan 0.000 0.513 437 G N -0.678 108.108 108.800 -0.023 0.000 3.160 437 G HA2 0.506 4.466 3.960 -0.001 0.000 0.573 437 G HA3 0.506 4.466 3.960 -0.001 0.000 0.573 437 G C -1.379 173.508 174.900 -0.021 0.000 1.286 437 G CA 0.471 45.550 45.100 -0.035 0.000 1.151 437 G HN 1.122 nan 8.290 nan 0.000 0.555 438 D N 0.259 120.642 120.400 -0.027 0.000 2.780 438 D HA 0.613 5.253 4.640 -0.001 0.000 0.242 438 D C 0.147 176.439 176.300 -0.014 0.000 1.135 438 D CA -0.718 53.276 54.000 -0.010 0.000 0.859 438 D CB 1.581 42.386 40.800 0.008 0.000 1.530 438 D HN 0.540 nan 8.370 nan 0.000 0.493 439 R N 3.200 123.697 120.500 -0.006 0.000 2.265 439 R HA 0.610 4.950 4.340 -0.001 0.000 0.319 439 R C -0.421 175.884 176.300 0.008 0.000 1.006 439 R CA -0.558 55.541 56.100 -0.002 0.000 0.880 439 R CB 0.538 30.838 30.300 -0.001 0.000 1.077 439 R HN 0.626 nan 8.270 nan 0.000 0.454 440 R N 3.518 124.025 120.500 0.013 0.000 2.663 440 R HA 0.408 4.748 4.340 -0.001 0.000 0.267 440 R C -3.166 173.149 176.300 0.026 0.000 1.038 440 R CA -2.045 54.068 56.100 0.021 0.000 0.886 440 R CB 1.691 32.008 30.300 0.027 0.000 1.249 440 R HN 0.386 nan 8.270 nan 0.000 0.463 441 P HA 0.148 nan 4.420 nan 0.000 0.266 441 P C -0.298 177.029 177.300 0.045 0.000 1.215 441 P CA 0.122 63.241 63.100 0.033 0.000 0.763 441 P CB 0.418 32.134 31.700 0.027 0.000 0.806 442 I N -0.525 120.077 120.570 0.053 0.000 3.264 442 I HA 0.640 4.810 4.170 -0.001 0.000 0.315 442 I C -0.943 175.223 176.117 0.082 0.000 1.154 442 I CA -1.030 60.316 61.300 0.076 0.000 0.962 442 I CB 2.375 40.426 38.000 0.086 0.000 1.265 442 I HN -0.045 nan 8.210 nan 0.000 0.463 443 T N 3.335 117.963 114.554 0.124 0.000 2.779 443 T HA 0.664 5.014 4.350 -0.001 0.000 0.280 443 T C -0.416 174.399 174.700 0.191 0.000 0.987 443 T CA -0.131 62.039 62.100 0.117 0.000 0.966 443 T CB 0.911 69.814 68.868 0.058 0.000 0.933 443 T HN 0.346 nan 8.240 nan 0.000 0.442 444 I N 3.692 124.334 120.570 0.120 0.000 2.404 444 I HA 0.551 4.721 4.170 -0.001 0.000 0.293 444 I C -0.511 175.660 176.117 0.089 0.000 0.992 444 I CA -0.747 60.617 61.300 0.106 0.000 1.149 444 I CB 1.676 39.698 38.000 0.036 0.000 1.315 444 I HN 0.387 nan 8.210 nan 0.000 0.446 445 L N 5.392 126.690 121.223 0.126 0.000 2.365 445 L HA 0.753 5.093 4.340 -0.001 0.000 0.273 445 L C -0.697 176.187 176.870 0.023 0.000 1.000 445 L CA 0.016 54.914 54.840 0.097 0.000 0.819 445 L CB 2.062 44.252 42.059 0.219 0.000 1.284 445 L HN 0.635 nan 8.230 nan 0.000 0.418 446 T N 2.323 116.864 114.554 -0.023 0.000 2.916 446 T HA 0.636 4.986 4.350 -0.001 0.000 0.298 446 T C -0.973 173.754 174.700 0.044 0.000 1.031 446 T CA -0.276 61.789 62.100 -0.058 0.000 0.993 446 T CB 1.243 69.893 68.868 -0.363 0.000 1.045 446 T HN 0.805 nan 8.240 nan 0.000 0.454 447 S N 3.520 119.295 115.700 0.125 0.000 2.600 447 S HA 0.847 5.317 4.470 -0.001 0.000 0.300 447 S C -1.391 173.329 174.600 0.200 0.000 1.087 447 S CA -0.708 57.590 58.200 0.164 0.000 0.965 447 S CB 2.269 65.597 63.200 0.212 0.000 1.089 447 S HN 0.859 nan 8.310 nan 0.000 0.496 448 D N 0.333 120.823 120.400 0.150 0.000 2.609 448 D HA 0.205 4.844 4.640 -0.001 0.000 0.239 448 D C -1.150 175.165 176.300 0.026 0.000 1.229 448 D CA -0.641 53.435 54.000 0.127 0.000 0.808 448 D CB 1.508 42.392 40.800 0.141 0.000 1.448 448 D HN 0.592 nan 8.370 nan 0.000 0.433 449 L N 2.625 123.827 121.223 -0.035 0.000 2.923 449 L HA 0.287 4.627 4.340 -0.001 0.000 0.231 449 L C 0.477 177.333 176.870 -0.024 0.000 1.300 449 L CA -0.694 54.064 54.840 -0.136 0.000 1.184 449 L CB -0.114 41.737 42.059 -0.347 0.000 1.511 449 L HN 0.238 nan 8.230 nan 0.000 0.448 450 R N 1.667 122.164 120.500 -0.005 0.000 3.599 450 R HA -0.223 4.117 4.340 -0.001 0.000 0.144 450 R C 1.184 177.499 176.300 0.025 0.000 0.500 450 R CA 0.864 56.968 56.100 0.007 0.000 0.719 450 R CB -1.402 28.892 30.300 -0.011 0.000 1.491 450 R HN 0.849 nan 8.270 nan 0.000 0.404 451 G N 1.382 110.204 108.800 0.036 0.000 2.179 451 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.257 451 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.257 451 G C 0.389 175.327 174.900 0.062 0.000 1.010 451 G CA 0.378 45.498 45.100 0.033 0.000 0.736 451 G HN 0.628 nan 8.290 nan 0.000 0.513 452 F N 1.025 120.931 119.950 -0.074 0.000 2.335 452 F HA 0.081 4.608 4.527 -0.001 0.000 0.296 452 F C 2.522 178.284 175.800 -0.064 0.000 1.091 452 F CA 2.004 59.951 58.000 -0.088 0.000 1.399 452 F CB -0.197 38.718 39.000 -0.143 0.000 1.067 452 F HN 0.149 nan 8.300 nan 0.000 0.520 453 T N 0.365 114.898 114.554 -0.036 0.000 2.564 453 T HA -0.311 4.039 4.350 -0.001 0.000 0.264 453 T C 2.067 176.667 174.700 -0.168 0.000 1.100 453 T CA 2.370 64.415 62.100 -0.091 0.000 1.171 453 T CB -0.828 68.032 68.868 -0.014 0.000 0.863 453 T HN 0.395 nan 8.240 nan 0.000 0.430 454 S N 1.744 117.373 115.700 -0.118 0.000 2.404 454 S HA -0.176 4.294 4.470 -0.001 0.000 0.216 454 S C 2.471 176.974 174.600 -0.162 0.000 1.039 454 S CA 2.001 60.136 58.200 -0.107 0.000 1.062 454 S CB -1.412 61.749 63.200 -0.064 0.000 1.046 454 S HN 0.830 nan 8.310 nan 0.000 0.415 455 T N 1.545 115.995 114.554 -0.173 0.000 2.946 455 T HA -0.107 4.243 4.350 -0.001 0.000 0.271 455 T C 1.826 176.341 174.700 -0.307 0.000 1.104 455 T CA 1.596 63.585 62.100 -0.185 0.000 1.114 455 T CB -0.867 67.935 68.868 -0.110 0.000 0.867 455 T HN 0.520 nan 8.240 nan 0.000 0.513 456 S N 1.141 116.520 115.700 -0.535 0.000 2.447 456 S HA -0.073 4.396 4.470 -0.001 0.000 0.233 456 S C 1.855 176.280 174.600 -0.292 0.000 1.006 456 S CA 0.516 58.355 58.200 -0.602 0.000 0.957 456 S CB -0.385 62.276 63.200 -0.898 0.000 0.773 456 S HN 0.497 nan 8.310 nan 0.000 0.507 457 E N 1.669 121.740 120.200 -0.216 0.000 2.209 457 E HA -0.083 4.267 4.350 -0.001 0.000 0.196 457 E C 2.003 178.542 176.600 -0.102 0.000 0.993 457 E CA 1.178 57.500 56.400 -0.130 0.000 0.819 457 E CB -0.924 28.715 29.700 -0.102 0.000 0.745 457 E HN 0.753 nan 8.360 nan 0.000 0.477 458 G N 0.213 108.947 108.800 -0.109 0.000 2.813 458 G HA2 0.069 4.028 3.960 -0.001 0.000 0.209 458 G HA3 0.069 4.028 3.960 -0.001 0.000 0.209 458 G C 0.767 175.628 174.900 -0.065 0.000 1.150 458 G CA -0.107 44.948 45.100 -0.076 0.000 0.785 458 G HN 0.053 nan 8.290 nan 0.000 0.535 459 L N 0.828 122.003 121.223 -0.080 0.000 2.344 459 L HA 0.313 4.653 4.340 -0.001 0.000 0.272 459 L C 0.040 176.888 176.870 -0.036 0.000 1.035 459 L CA -1.218 53.590 54.840 -0.053 0.000 0.807 459 L CB 1.478 43.501 42.059 -0.060 0.000 1.237 459 L HN 0.146 nan 8.230 nan 0.000 0.442 460 N N 1.981 120.670 118.700 -0.018 0.000 2.518 460 N HA 0.113 4.853 4.740 -0.001 0.000 0.266 460 N C -2.199 173.309 175.510 -0.003 0.000 1.196 460 N CA -1.135 51.909 53.050 -0.010 0.000 0.947 460 N CB 0.715 39.200 38.487 -0.004 0.000 1.098 460 N HN 0.210 nan 8.380 nan 0.000 0.450 461 P HA -0.159 nan 4.420 nan 0.000 0.217 461 P C 0.481 177.794 177.300 0.021 0.000 1.148 461 P CA 1.484 64.588 63.100 0.008 0.000 0.828 461 P CB 0.162 31.866 31.700 0.008 0.000 0.783 462 E N -0.573 119.638 120.200 0.019 0.000 2.107 462 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 462 E C 1.948 178.566 176.600 0.029 0.000 0.982 462 E CA 0.865 57.279 56.400 0.024 0.000 0.809 462 E CB -0.281 29.429 29.700 0.018 0.000 0.756 462 E HN 0.385 nan 8.360 nan 0.000 0.459 463 E N 0.060 120.277 120.200 0.028 0.000 2.072 463 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 463 E C 2.124 178.766 176.600 0.070 0.000 0.985 463 E CA 1.112 57.534 56.400 0.038 0.000 0.801 463 E CB 0.110 29.828 29.700 0.030 0.000 0.750 463 E HN 0.047 nan 8.360 nan 0.000 0.452 464 V N 0.724 120.683 119.914 0.074 0.000 2.255 464 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 464 V C 2.323 178.496 176.094 0.133 0.000 1.051 464 V CA 1.549 63.932 62.300 0.139 0.000 1.018 464 V CB -0.540 31.319 31.823 0.061 0.000 0.641 464 V HN 0.154 nan 8.190 nan 0.000 0.445 465 V N 0.129 120.092 119.914 0.082 0.000 2.392 465 V HA -0.297 3.822 4.120 -0.001 0.000 0.249 465 V C 2.439 178.561 176.094 0.046 0.000 1.059 465 V CA 2.463 64.805 62.300 0.071 0.000 1.051 465 V CB -0.694 31.165 31.823 0.061 0.000 0.658 465 V HN 0.623 nan 8.190 nan 0.000 0.455 466 K N 0.083 120.505 120.400 0.037 0.000 2.031 466 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 466 K C 1.947 178.541 176.600 -0.009 0.000 1.049 466 K CA 1.437 57.734 56.287 0.018 0.000 0.939 466 K CB -0.395 32.116 32.500 0.019 0.000 0.717 466 K HN 0.199 nan 8.250 nan 0.000 0.438 467 V N 1.116 121.024 119.914 -0.011 0.000 2.332 467 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 467 V C 2.209 178.191 176.094 -0.186 0.000 1.055 467 V CA 1.417 63.670 62.300 -0.079 0.000 1.038 467 V CB -0.433 31.365 31.823 -0.041 0.000 0.651 467 V HN 0.297 nan 8.190 nan 0.000 0.450 468 L N 0.046 121.157 121.223 -0.185 0.000 2.109 468 L HA -0.081 4.259 4.340 -0.001 0.000 0.207 468 L C 2.072 178.768 176.870 -0.290 0.000 1.086 468 L CA 1.787 56.415 54.840 -0.354 0.000 0.760 468 L CB -1.237 40.703 42.059 -0.200 0.000 0.910 468 L HN 0.408 nan 8.230 nan 0.000 0.437 469 N N -0.802 117.854 118.700 -0.072 0.000 2.171 469 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 469 N C 1.906 177.406 175.510 -0.017 0.000 1.021 469 N CA 0.951 54.009 53.050 0.013 0.000 0.854 469 N CB 0.028 38.539 38.487 0.040 0.000 0.994 469 N HN 0.271 nan 8.380 nan 0.000 0.426 470 I N 0.483 121.031 120.570 -0.038 0.000 2.127 470 I HA -0.330 3.840 4.170 -0.001 0.000 0.241 470 I C 2.356 178.451 176.117 -0.037 0.000 1.075 470 I CA 1.291 62.572 61.300 -0.030 0.000 1.334 470 I CB -0.429 37.553 38.000 -0.031 0.000 1.040 470 I HN 0.210 nan 8.210 nan 0.000 0.405 471 Y N 1.455 121.613 120.300 -0.237 0.000 2.097 471 Y HA -0.313 4.237 4.550 -0.000 0.000 0.282 471 Y C 2.294 178.094 175.900 -0.167 0.000 1.152 471 Y CA 1.575 59.507 58.100 -0.279 0.000 1.136 471 Y CB -0.601 37.560 38.460 -0.498 0.000 0.975 471 Y HN -0.029 nan 8.280 nan 0.000 0.498 472 F N 0.520 120.203 119.950 -0.446 0.000 2.134 472 F HA -0.034 4.492 4.527 -0.000 0.000 0.299 472 F C 2.709 178.306 175.800 -0.339 0.000 1.097 472 F CA 1.159 58.790 58.000 -0.615 0.000 1.264 472 F CB -1.425 37.144 39.000 -0.717 0.000 1.001 472 F HN 0.179 nan 8.300 nan 0.000 0.479 473 G N -0.585 108.216 108.800 0.001 0.000 2.459 473 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.217 473 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.217 473 G C 1.766 176.661 174.900 -0.008 0.000 1.183 473 G CA 1.186 46.295 45.100 0.014 0.000 0.776 473 G HN 0.249 nan 8.290 nan 0.000 0.552 474 K N -0.299 120.075 120.400 -0.044 0.000 2.026 474 K HA -0.019 4.301 4.320 -0.001 0.000 0.208 474 K C 2.608 179.180 176.600 -0.047 0.000 1.048 474 K CA 1.234 57.497 56.287 -0.041 0.000 0.929 474 K CB -0.250 32.228 32.500 -0.036 0.000 0.713 474 K HN 0.146 nan 8.250 nan 0.000 0.439 475 M N 0.186 119.708 119.600 -0.130 0.000 2.117 475 M HA -0.061 4.419 4.480 -0.001 0.000 0.262 475 M C 2.286 178.603 176.300 0.029 0.000 1.065 475 M CA 1.826 57.075 55.300 -0.085 0.000 1.114 475 M CB -1.344 31.118 32.600 -0.230 0.000 1.361 475 M HN 0.293 nan 8.290 nan 0.000 0.408 476 A N 0.369 123.223 122.820 0.056 0.000 1.933 476 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 476 A C 1.868 179.495 177.584 0.073 0.000 1.175 476 A CA 1.889 53.988 52.037 0.104 0.000 0.628 476 A CB -0.687 18.401 19.000 0.148 0.000 0.814 476 A HN 0.407 nan 8.150 nan 0.000 0.444 477 D N -0.219 120.212 120.400 0.053 0.000 2.092 477 D HA -0.153 4.486 4.640 -0.001 0.000 0.193 477 D C 2.265 178.615 176.300 0.083 0.000 0.994 477 D CA 2.082 56.111 54.000 0.047 0.000 0.828 477 D CB -0.752 40.057 40.800 0.016 0.000 0.963 477 D HN 0.469 nan 8.370 nan 0.000 0.450 478 V N -0.291 119.685 119.914 0.103 0.000 2.427 478 V HA -0.164 3.956 4.120 -0.001 0.000 0.248 478 V C 2.297 178.577 176.094 0.310 0.000 1.051 478 V CA 1.050 63.471 62.300 0.201 0.000 1.048 478 V CB -0.746 31.193 31.823 0.194 0.000 0.666 478 V HN 0.092 nan 8.190 nan 0.000 0.456 479 I N 1.195 121.895 120.570 0.217 0.000 2.163 479 I HA -0.218 3.952 4.170 -0.001 0.000 0.243 479 I C 2.792 179.006 176.117 0.161 0.000 1.085 479 I CA 2.312 63.736 61.300 0.206 0.000 1.347 479 I CB -0.843 37.218 38.000 0.101 0.000 1.044 479 I HN 0.321 nan 8.210 nan 0.000 0.408 480 T N -0.943 113.673 114.554 0.104 0.000 2.746 480 T HA -0.257 4.093 4.350 -0.001 0.000 0.267 480 T C 1.933 176.681 174.700 0.081 0.000 1.039 480 T CA 1.462 63.599 62.100 0.061 0.000 1.142 480 T CB -0.497 68.395 68.868 0.040 0.000 0.866 480 T HN 0.459 nan 8.240 nan 0.000 0.444 481 H N 0.539 119.600 119.070 -0.015 0.000 2.422 481 H HA -0.101 4.454 4.556 -0.001 0.000 0.298 481 H C 1.312 176.526 175.328 -0.190 0.000 1.098 481 H CA 1.490 57.465 56.048 -0.121 0.000 1.315 481 H CB -0.019 29.630 29.762 -0.189 0.000 1.382 481 H HN 0.513 nan 8.280 nan 0.000 0.523 482 H N -1.147 117.974 119.070 0.084 0.000 2.524 482 H HA 0.185 4.741 4.556 -0.001 0.000 0.280 482 H C 1.241 176.677 175.328 0.179 0.000 1.018 482 H CA 0.420 56.522 56.048 0.090 0.000 1.165 482 H CB 0.454 30.317 29.762 0.168 0.000 1.411 482 H HN 0.565 nan 8.280 nan 0.000 0.569 483 G N 0.750 109.641 108.800 0.153 0.000 2.221 483 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.265 483 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.265 483 G C 0.620 175.506 174.900 -0.023 0.000 1.041 483 G CA 0.135 45.280 45.100 0.075 0.000 0.807 483 G HN 0.687 nan 8.290 nan 0.000 0.502 484 G N -1.119 107.580 108.800 -0.168 0.000 2.476 484 G HA2 0.587 4.546 3.960 -0.001 0.000 0.286 484 G HA3 0.587 4.546 3.960 -0.001 0.000 0.286 484 G C -0.033 174.598 174.900 -0.449 0.000 1.177 484 G CA 0.271 44.903 45.100 -0.781 0.000 0.870 484 G HN 0.495 nan 8.290 nan 0.000 0.528 485 T N 1.801 116.057 114.554 -0.496 0.000 2.753 485 T HA 0.264 4.614 4.350 -0.001 0.000 0.297 485 T C 0.570 175.103 174.700 -0.279 0.000 0.981 485 T CA -0.031 61.879 62.100 -0.317 0.000 0.956 485 T CB 0.559 69.264 68.868 -0.270 0.000 0.936 485 T HN 0.301 nan 8.240 nan 0.000 0.463 486 I N 3.793 124.209 120.570 -0.257 0.000 2.471 486 I HA 0.031 4.200 4.170 -0.001 0.000 0.294 486 I C 1.406 177.355 176.117 -0.281 0.000 1.123 486 I CA 0.050 61.174 61.300 -0.293 0.000 1.336 486 I CB 0.379 38.126 38.000 -0.422 0.000 1.430 486 I HN 0.617 nan 8.210 nan 0.000 0.533 487 D N 5.208 125.496 120.400 -0.185 0.000 2.137 487 D HA -0.071 4.568 4.640 -0.001 0.000 0.202 487 D C 0.427 176.641 176.300 -0.143 0.000 0.970 487 D CA 1.102 55.042 54.000 -0.100 0.000 0.837 487 D CB 0.491 41.290 40.800 -0.002 0.000 0.981 487 D HN 0.710 nan 8.370 nan 0.000 0.475 488 E N -1.829 118.266 120.200 -0.174 0.000 2.390 488 E HA 0.263 4.613 4.350 -0.001 0.000 0.280 488 E C -1.400 175.112 176.600 -0.145 0.000 0.992 488 E CA -0.883 55.405 56.400 -0.188 0.000 0.790 488 E CB 0.582 30.261 29.700 -0.035 0.000 1.248 488 E HN -0.189 nan 8.360 nan 0.000 0.447 489 F N 1.643 121.509 119.950 -0.140 0.000 2.404 489 F HA 0.455 4.982 4.527 -0.000 0.000 0.354 489 F C -0.066 175.701 175.800 -0.055 0.000 1.122 489 F CA -1.120 56.727 58.000 -0.255 0.000 1.080 489 F CB 1.464 40.115 39.000 -0.582 0.000 1.131 489 F HN 0.414 nan 8.300 nan 0.000 0.471 490 M N 3.271 123.036 119.600 0.274 0.000 1.960 490 M HA 0.472 4.952 4.480 -0.001 0.000 0.271 490 M C 0.686 177.140 176.300 0.258 0.000 0.862 490 M CA -0.382 55.052 55.300 0.223 0.000 0.854 490 M CB 1.375 34.097 32.600 0.204 0.000 1.575 490 M HN 0.755 nan 8.290 nan 0.000 0.375 491 G N 2.683 111.634 108.800 0.251 0.000 3.181 491 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.322 491 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.322 491 G C 0.115 175.229 174.900 0.357 0.000 1.246 491 G CA 0.944 46.194 45.100 0.250 0.000 0.989 491 G HN 0.866 nan 8.290 nan 0.000 0.607 492 D N 1.172 121.758 120.400 0.310 0.000 2.788 492 D HA 0.554 5.193 4.640 -0.001 0.000 0.289 492 D C 0.551 177.054 176.300 0.338 0.000 1.340 492 D CA 0.847 55.007 54.000 0.267 0.000 0.831 492 D CB 0.138 41.004 40.800 0.111 0.000 1.103 492 D HN 1.017 nan 8.370 nan 0.000 0.476 493 G N -0.296 108.783 108.800 0.466 0.000 2.605 493 G HA2 0.716 4.675 3.960 -0.001 0.000 0.296 493 G HA3 0.716 4.675 3.960 -0.001 0.000 0.296 493 G C -1.067 174.128 174.900 0.492 0.000 1.304 493 G CA -0.940 44.414 45.100 0.424 0.000 0.941 493 G HN 0.182 nan 8.290 nan 0.000 0.475 494 I N 0.356 121.171 120.570 0.408 0.000 2.686 494 I HA 0.429 4.599 4.170 -0.001 0.000 0.295 494 I C -1.073 175.167 176.117 0.204 0.000 1.114 494 I CA -0.775 60.740 61.300 0.358 0.000 1.038 494 I CB 2.521 40.756 38.000 0.391 0.000 1.238 494 I HN 0.178 nan 8.210 nan 0.000 0.420 495 L N 6.668 127.962 121.223 0.119 0.000 2.356 495 L HA 0.738 5.077 4.340 -0.001 0.000 0.277 495 L C -1.294 175.573 176.870 -0.005 0.000 0.996 495 L CA -0.644 54.226 54.840 0.051 0.000 0.822 495 L CB 1.978 44.091 42.059 0.090 0.000 1.256 495 L HN 0.505 nan 8.230 nan 0.000 0.413 496 V N 6.330 126.242 119.914 -0.003 0.000 2.735 496 V HA 0.589 4.709 4.120 -0.001 0.000 0.310 496 V C -1.159 174.885 176.094 -0.084 0.000 1.061 496 V CA -0.537 61.720 62.300 -0.072 0.000 0.913 496 V CB 2.249 34.028 31.823 -0.074 0.000 1.005 496 V HN 0.685 nan 8.190 nan 0.000 0.428 497 L N 6.022 127.108 121.223 -0.227 0.000 2.329 497 L HA 0.639 4.979 4.340 -0.001 0.000 0.279 497 L C -1.261 175.354 176.870 -0.424 0.000 1.014 497 L CA -0.361 54.390 54.840 -0.149 0.000 0.814 497 L CB 1.813 43.855 42.059 -0.029 0.000 1.257 497 L HN 0.584 nan 8.230 nan 0.000 0.424 498 F N 1.223 121.179 119.950 0.010 0.000 2.403 498 F HA 0.615 5.142 4.527 -0.001 0.000 0.355 498 F C 0.901 176.710 175.800 0.014 0.000 1.119 498 F CA -0.347 57.657 58.000 0.007 0.000 1.007 498 F CB 1.890 40.889 39.000 -0.003 0.000 1.194 498 F HN 0.706 nan 8.300 nan 0.000 0.443 499 G N 1.889 110.763 108.800 0.123 0.000 2.227 499 G HA2 0.206 4.165 3.960 -0.001 0.000 0.168 499 G HA3 0.206 4.165 3.960 -0.001 0.000 0.168 499 G C -0.462 174.479 174.900 0.068 0.000 1.006 499 G CA -0.233 44.923 45.100 0.092 0.000 0.684 499 G HN 1.128 nan 8.290 nan 0.000 0.489 500 A N -0.015 122.835 122.820 0.051 0.000 2.437 500 A HA 0.833 5.152 4.320 -0.001 0.000 0.293 500 A C -1.831 175.728 177.584 -0.042 0.000 1.038 500 A CA -0.699 51.394 52.037 0.094 0.000 0.708 500 A CB 1.646 20.788 19.000 0.237 0.000 1.251 500 A HN -0.051 nan 8.150 nan 0.000 0.409 501 P HA 0.027 nan 4.420 nan 0.000 0.225 501 P C 0.668 177.964 177.300 -0.006 0.000 1.156 501 P CA 1.282 64.341 63.100 -0.069 0.000 0.787 501 P CB 0.319 31.887 31.700 -0.220 0.000 0.802 502 T N -0.922 113.617 114.554 -0.025 0.000 2.856 502 T HA 0.558 4.907 4.350 -0.001 0.000 0.283 502 T C -0.254 174.456 174.700 0.017 0.000 1.008 502 T CA -0.502 61.595 62.100 -0.005 0.000 0.997 502 T CB 0.879 69.734 68.868 -0.021 0.000 0.992 502 T HN -0.023 nan 8.240 nan 0.000 0.454 503 S N 3.639 119.355 115.700 0.028 0.000 2.715 503 S HA 0.826 5.296 4.470 -0.001 0.000 0.307 503 S C -0.808 173.816 174.600 0.039 0.000 1.119 503 S CA -0.898 57.328 58.200 0.043 0.000 0.937 503 S CB 2.004 65.233 63.200 0.048 0.000 1.150 503 S HN 0.851 nan 8.310 nan 0.000 0.521 504 Q N -0.630 119.198 119.800 0.048 0.000 2.648 504 Q HA 0.348 4.687 4.340 -0.001 0.000 0.300 504 Q C 0.141 176.163 176.000 0.036 0.000 0.954 504 Q CA -0.796 55.031 55.803 0.040 0.000 0.757 504 Q CB 1.770 30.538 28.738 0.050 0.000 1.482 504 Q HN 0.772 nan 8.270 nan 0.000 0.437 505 Q N 0.382 120.198 119.800 0.027 0.000 2.123 505 Q HA -0.134 4.206 4.340 -0.001 0.000 0.199 505 Q C 0.238 176.250 176.000 0.019 0.000 0.966 505 Q CA 1.523 57.338 55.803 0.019 0.000 0.845 505 Q CB 0.128 28.874 28.738 0.012 0.000 0.907 505 Q HN 0.546 nan 8.270 nan 0.000 0.439 506 D N -0.175 120.241 120.400 0.028 0.000 2.370 506 D HA -0.041 4.598 4.640 -0.001 0.000 0.230 506 D C 0.362 176.670 176.300 0.014 0.000 1.143 506 D CA 0.016 54.030 54.000 0.024 0.000 0.834 506 D CB 0.060 40.891 40.800 0.051 0.000 0.944 506 D HN -0.035 nan 8.370 nan 0.000 0.504 507 D N 1.419 121.839 120.400 0.032 0.000 2.116 507 D HA -0.194 4.446 4.640 -0.001 0.000 0.193 507 D C 2.060 178.311 176.300 -0.080 0.000 0.998 507 D CA 2.128 56.163 54.000 0.058 0.000 0.836 507 D CB -0.289 40.580 40.800 0.115 0.000 0.951 507 D HN 0.408 nan 8.370 nan 0.000 0.449 508 A N 0.527 123.298 122.820 -0.082 0.000 1.898 508 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 508 A C 2.201 179.655 177.584 -0.216 0.000 1.181 508 A CA 0.932 52.881 52.037 -0.146 0.000 0.620 508 A CB -0.776 18.173 19.000 -0.085 0.000 0.819 508 A HN 0.210 nan 8.150 nan 0.000 0.442 509 L N 0.145 121.275 121.223 -0.156 0.000 2.013 509 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 509 L C 2.574 179.255 176.870 -0.314 0.000 1.073 509 L CA 2.026 56.763 54.840 -0.172 0.000 0.753 509 L CB -0.517 41.520 42.059 -0.036 0.000 0.890 509 L HN 0.351 nan 8.230 nan 0.000 0.432 510 R N -0.887 119.452 120.500 -0.267 0.000 2.096 510 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 510 R C 2.157 178.008 176.300 -0.748 0.000 1.127 510 R CA 1.228 57.124 56.100 -0.341 0.000 0.968 510 R CB -0.665 29.604 30.300 -0.052 0.000 0.861 510 R HN 0.522 nan 8.270 nan 0.000 0.440 511 A N 0.825 123.031 122.820 -1.024 0.000 1.873 511 A HA -0.087 4.233 4.320 -0.001 0.000 0.215 511 A C 2.400 179.590 177.584 -0.658 0.000 1.186 511 A CA 1.248 52.481 52.037 -1.339 0.000 0.616 511 A CB -0.446 17.904 19.000 -1.083 0.000 0.823 511 A HN 0.096 nan 8.150 nan 0.000 0.442 512 V N 0.021 119.647 119.914 -0.480 0.000 2.295 512 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 512 V C 3.038 178.884 176.094 -0.415 0.000 1.049 512 V CA 1.930 64.026 62.300 -0.340 0.000 1.024 512 V CB -1.390 30.286 31.823 -0.245 0.000 0.648 512 V HN 0.592 nan 8.190 nan 0.000 0.447 513 A N -0.969 121.483 122.820 -0.612 0.000 1.933 513 A HA -0.289 4.030 4.320 -0.001 0.000 0.218 513 A C 2.422 179.522 177.584 -0.808 0.000 1.175 513 A CA 2.078 53.640 52.037 -0.791 0.000 0.628 513 A CB -1.169 16.954 19.000 -1.463 0.000 0.814 513 A HN 0.615 nan 8.150 nan 0.000 0.444 514 C N -0.575 118.191 119.300 -0.890 0.000 2.432 514 C HA 0.027 4.487 4.460 -0.001 0.000 0.277 514 C C 2.966 177.820 174.990 -0.226 0.000 1.249 514 C CA 1.196 59.860 59.018 -0.590 0.000 1.725 514 C CB -1.604 26.007 27.740 -0.215 0.000 2.028 514 C HN 0.626 nan 8.230 nan 0.000 0.477 515 G N 0.323 109.002 108.800 -0.201 0.000 2.553 515 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 515 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 515 G C 1.726 176.581 174.900 -0.076 0.000 1.195 515 G CA 1.691 46.735 45.100 -0.094 0.000 0.779 515 G HN 0.465 nan 8.290 nan 0.000 0.577 516 V N 0.681 120.526 119.914 -0.116 0.000 2.287 516 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 516 V C 2.596 178.671 176.094 -0.032 0.000 1.053 516 V CA 2.386 64.643 62.300 -0.072 0.000 1.027 516 V CB -0.522 31.247 31.823 -0.089 0.000 0.646 516 V HN 0.559 nan 8.190 nan 0.000 0.447 517 E N -0.544 119.635 120.200 -0.034 0.000 2.150 517 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 517 E C 2.260 178.894 176.600 0.057 0.000 0.985 517 E CA 1.186 57.617 56.400 0.052 0.000 0.814 517 E CB -0.096 29.713 29.700 0.181 0.000 0.752 517 E HN 0.582 nan 8.360 nan 0.000 0.466 518 M N 0.356 119.983 119.600 0.045 0.000 2.073 518 M HA -0.248 4.232 4.480 -0.001 0.000 0.258 518 M C 2.399 178.731 176.300 0.053 0.000 1.070 518 M CA 1.554 56.889 55.300 0.059 0.000 1.103 518 M CB -0.280 32.361 32.600 0.069 0.000 1.321 518 M HN 0.031 nan 8.290 nan 0.000 0.405 519 Q N 0.055 119.875 119.800 0.034 0.000 2.096 519 Q HA -0.150 4.190 4.340 -0.001 0.000 0.204 519 Q C 2.161 178.176 176.000 0.024 0.000 0.982 519 Q CA 1.386 57.205 55.803 0.026 0.000 0.850 519 Q CB -0.507 28.233 28.738 0.005 0.000 0.901 519 Q HN 0.408 nan 8.270 nan 0.000 0.422 520 L N 0.259 121.496 121.223 0.024 0.000 2.109 520 L HA -0.014 4.326 4.340 -0.001 0.000 0.207 520 L C 2.229 179.114 176.870 0.025 0.000 1.086 520 L CA 1.551 56.405 54.840 0.023 0.000 0.760 520 L CB -1.298 40.778 42.059 0.028 0.000 0.910 520 L HN 0.101 nan 8.230 nan 0.000 0.437 521 A N -1.247 121.592 122.820 0.032 0.000 2.125 521 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 521 A C 2.249 179.851 177.584 0.029 0.000 1.156 521 A CA 1.032 53.085 52.037 0.027 0.000 0.671 521 A CB -0.613 18.405 19.000 0.030 0.000 0.794 521 A HN 0.368 nan 8.150 nan 0.000 0.459 522 L N -0.714 120.532 121.223 0.039 0.000 2.217 522 L HA -0.109 4.231 4.340 -0.001 0.000 0.211 522 L C 2.547 179.425 176.870 0.014 0.000 1.107 522 L CA 1.161 56.026 54.840 0.042 0.000 0.783 522 L CB -0.485 41.602 42.059 0.047 0.000 0.919 522 L HN 0.474 nan 8.230 nan 0.000 0.442 523 R N -0.076 120.430 120.500 0.009 0.000 2.105 523 R HA -0.259 4.080 4.340 -0.001 0.000 0.239 523 R C 2.004 178.304 176.300 0.000 0.000 1.135 523 R CA 1.798 57.899 56.100 0.002 0.000 0.967 523 R CB -0.257 30.045 30.300 0.004 0.000 0.861 523 R HN 0.465 nan 8.270 nan 0.000 0.442 524 E N 0.996 121.198 120.200 0.003 0.000 2.047 524 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 524 E C 2.012 178.611 176.600 -0.002 0.000 0.987 524 E CA 1.434 57.834 56.400 0.001 0.000 0.799 524 E CB -0.034 29.667 29.700 0.001 0.000 0.752 524 E HN 0.199 nan 8.360 nan 0.000 0.449 525 V N 0.814 120.729 119.914 0.002 0.000 2.490 525 V HA -0.198 3.922 4.120 -0.001 0.000 0.250 525 V C 1.603 177.686 176.094 -0.018 0.000 1.061 525 V CA 2.163 64.461 62.300 -0.003 0.000 1.064 525 V CB -0.607 31.228 31.823 0.019 0.000 0.670 525 V HN 0.265 nan 8.190 nan 0.000 0.461 526 N N 0.062 118.751 118.700 -0.019 0.000 2.216 526 N HA -0.100 4.640 4.740 -0.001 0.000 0.183 526 N C 1.911 177.411 175.510 -0.017 0.000 1.017 526 N CA 1.502 54.536 53.050 -0.026 0.000 0.861 526 N CB -0.391 38.079 38.487 -0.027 0.000 0.986 526 N HN 0.570 nan 8.380 nan 0.000 0.428 527 Q N 1.245 121.038 119.800 -0.011 0.000 2.061 527 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 527 Q C 1.954 177.949 176.000 -0.009 0.000 0.984 527 Q CA 1.375 57.173 55.803 -0.008 0.000 0.846 527 Q CB -0.401 28.334 28.738 -0.005 0.000 0.902 527 Q HN 0.591 nan 8.270 nan 0.000 0.421 528 Q N -0.196 119.598 119.800 -0.010 0.000 2.046 528 Q HA -0.087 4.253 4.340 -0.001 0.000 0.200 528 Q C 2.323 178.316 176.000 -0.012 0.000 0.975 528 Q CA 1.400 57.198 55.803 -0.010 0.000 0.836 528 Q CB -0.166 28.565 28.738 -0.010 0.000 0.896 528 Q HN 0.138 nan 8.270 nan 0.000 0.428 529 V N 0.657 120.559 119.914 -0.020 0.000 2.407 529 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 529 V C 2.246 178.334 176.094 -0.010 0.000 1.055 529 V CA 2.117 64.403 62.300 -0.022 0.000 1.049 529 V CB -0.641 31.155 31.823 -0.046 0.000 0.662 529 V HN 0.448 nan 8.190 nan 0.000 0.455 530 T N -0.083 114.464 114.554 -0.011 0.000 2.821 530 T HA -0.089 4.261 4.350 -0.001 0.000 0.267 530 T C 1.632 176.330 174.700 -0.003 0.000 1.046 530 T CA 1.505 63.602 62.100 -0.006 0.000 1.139 530 T CB -0.337 68.526 68.868 -0.007 0.000 0.871 530 T HN 0.617 nan 8.240 nan 0.000 0.454 531 G N 0.097 108.895 108.800 -0.004 0.000 2.920 531 G HA2 0.120 4.080 3.960 -0.001 0.000 0.208 531 G HA3 0.120 4.080 3.960 -0.001 0.000 0.208 531 G C 1.200 176.099 174.900 -0.001 0.000 1.159 531 G CA -0.114 44.985 45.100 -0.002 0.000 0.784 531 G HN 0.442 nan 8.290 nan 0.000 0.535 532 L N -0.028 121.195 121.223 -0.000 0.000 2.591 532 L HA 0.231 4.571 4.340 -0.001 0.000 0.228 532 L C 1.958 178.831 176.870 0.004 0.000 1.133 532 L CA 0.600 55.441 54.840 0.003 0.000 0.880 532 L CB 0.223 42.284 42.059 0.004 0.000 1.033 532 L HN 0.353 nan 8.230 nan 0.000 0.450 533 G N -0.569 108.233 108.800 0.003 0.000 2.157 533 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.239 533 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.239 533 G C -0.047 174.856 174.900 0.006 0.000 0.982 533 G CA -0.310 44.792 45.100 0.003 0.000 0.650 533 G HN 0.068 nan 8.290 nan 0.000 0.527 534 L N 0.133 121.361 121.223 0.009 0.000 2.331 534 L HA 0.658 4.998 4.340 -0.001 0.000 0.268 534 L C 0.670 177.550 176.870 0.016 0.000 1.015 534 L CA -1.091 53.760 54.840 0.018 0.000 0.807 534 L CB 1.059 43.139 42.059 0.034 0.000 1.293 534 L HN 0.108 nan 8.230 nan 0.000 0.451 535 Q N 1.848 121.663 119.800 0.024 0.000 2.312 535 Q HA 0.354 4.694 4.340 -0.001 0.000 0.236 535 Q C -2.078 173.929 176.000 0.012 0.000 0.965 535 Q CA -1.572 54.240 55.803 0.016 0.000 0.894 535 Q CB 0.500 29.248 28.738 0.016 0.000 1.225 535 Q HN 0.346 nan 8.270 nan 0.000 0.478 536 P HA 0.102 nan 4.420 nan 0.000 0.270 536 P C -0.505 176.768 177.300 -0.046 0.000 1.223 536 P CA 0.009 63.091 63.100 -0.029 0.000 0.785 536 P CB 0.665 32.351 31.700 -0.024 0.000 0.923 537 L N 1.425 122.585 121.223 -0.104 0.000 2.357 537 L HA 0.354 4.693 4.340 -0.001 0.000 0.273 537 L C 1.194 177.991 176.870 -0.122 0.000 1.080 537 L CA -0.485 54.254 54.840 -0.169 0.000 0.803 537 L CB 0.616 42.462 42.059 -0.354 0.000 1.174 537 L HN 0.458 nan 8.230 nan 0.000 0.443 538 E N 3.511 123.647 120.200 -0.106 0.000 2.212 538 E HA 0.612 4.962 4.350 -0.001 0.000 0.268 538 E C -1.024 175.519 176.600 -0.096 0.000 0.902 538 E CA -0.883 55.469 56.400 -0.081 0.000 0.779 538 E CB 2.919 32.591 29.700 -0.046 0.000 1.172 538 E HN 0.529 nan 8.360 nan 0.000 0.409 539 M N 2.021 121.580 119.600 -0.068 0.000 2.393 539 M HA 0.572 5.052 4.480 -0.001 0.000 0.299 539 M C -1.307 174.978 176.300 -0.024 0.000 1.103 539 M CA -0.403 54.868 55.300 -0.048 0.000 0.910 539 M CB 2.237 34.830 32.600 -0.012 0.000 1.659 539 M HN 0.739 nan 8.290 nan 0.000 0.445 540 G N 4.626 113.422 108.800 -0.008 0.000 2.420 540 G HA2 0.763 4.723 3.960 -0.001 0.000 0.331 540 G HA3 0.763 4.723 3.960 -0.001 0.000 0.331 540 G C -1.472 173.439 174.900 0.019 0.000 1.168 540 G CA -0.686 44.402 45.100 -0.019 0.000 0.936 540 G HN 0.771 nan 8.290 nan 0.000 0.479 541 I N 0.791 121.361 120.570 0.001 0.000 2.533 541 I HA 0.532 4.701 4.170 -0.001 0.000 0.290 541 I C 0.331 176.483 176.117 0.058 0.000 1.056 541 I CA -0.809 60.513 61.300 0.036 0.000 1.057 541 I CB 2.649 40.667 38.000 0.030 0.000 1.240 541 I HN 0.619 nan 8.210 nan 0.000 0.423 542 G N 6.671 115.517 108.800 0.077 0.000 2.452 542 G HA2 0.843 4.803 3.960 -0.001 0.000 0.324 542 G HA3 0.843 4.803 3.960 -0.001 0.000 0.324 542 G C -1.042 173.896 174.900 0.063 0.000 1.214 542 G CA -0.445 44.723 45.100 0.112 0.000 0.947 542 G HN 0.463 nan 8.290 nan 0.000 0.478 543 I N 1.425 122.040 120.570 0.076 0.000 2.533 543 I HA 0.413 4.583 4.170 -0.001 0.000 0.290 543 I C -0.737 175.411 176.117 0.052 0.000 1.056 543 I CA -0.857 60.468 61.300 0.042 0.000 1.057 543 I CB 2.534 40.538 38.000 0.007 0.000 1.240 543 I HN 0.479 nan 8.210 nan 0.000 0.423 544 N N 3.104 121.827 118.700 0.039 0.000 2.242 544 N HA 0.506 5.246 4.740 -0.001 0.000 0.292 544 N C -1.583 173.950 175.510 0.038 0.000 1.125 544 N CA -0.239 52.837 53.050 0.044 0.000 0.783 544 N CB 2.639 41.154 38.487 0.047 0.000 1.558 544 N HN 0.506 nan 8.380 nan 0.000 0.472 545 T N 0.942 115.517 114.554 0.035 0.000 2.807 545 T HA 0.766 5.116 4.350 -0.001 0.000 0.279 545 T C -0.172 174.548 174.700 0.033 0.000 0.993 545 T CA -0.482 61.637 62.100 0.032 0.000 0.970 545 T CB 1.458 70.336 68.868 0.017 0.000 0.950 545 T HN 0.742 nan 8.240 nan 0.000 0.441 546 G N 1.481 110.303 108.800 0.036 0.000 2.349 546 G HA2 0.449 4.408 3.960 -0.001 0.000 0.294 546 G HA3 0.449 4.408 3.960 -0.001 0.000 0.294 546 G C -1.713 173.206 174.900 0.031 0.000 1.380 546 G CA -0.886 44.233 45.100 0.032 0.000 0.811 546 G HN 0.638 nan 8.290 nan 0.000 0.519 547 E N -0.462 119.754 120.200 0.026 0.000 2.299 547 E HA 0.439 4.788 4.350 -0.001 0.000 0.272 547 E C 0.355 176.968 176.600 0.022 0.000 1.043 547 E CA -0.171 56.243 56.400 0.022 0.000 0.895 547 E CB 0.938 30.648 29.700 0.018 0.000 1.011 547 E HN 0.942 nan 8.360 nan 0.000 0.432 548 V N 1.126 121.051 119.914 0.019 0.000 3.130 548 V HA 0.562 4.682 4.120 -0.001 0.000 0.310 548 V C -0.567 175.525 176.094 -0.003 0.000 1.158 548 V CA -1.105 61.202 62.300 0.012 0.000 1.029 548 V CB 1.882 33.715 31.823 0.017 0.000 1.057 548 V HN 0.326 nan 8.190 nan 0.000 0.436 549 V N 3.205 123.109 119.914 -0.017 0.000 2.461 549 V HA 0.541 4.661 4.120 -0.001 0.000 0.275 549 V C 0.313 176.358 176.094 -0.081 0.000 1.047 549 V CA 0.225 62.501 62.300 -0.040 0.000 0.955 549 V CB 1.114 32.915 31.823 -0.038 0.000 0.988 549 V HN 1.088 nan 8.190 nan 0.000 0.471 550 V N 2.543 122.389 119.914 -0.113 0.000 2.715 550 V HA 1.145 5.264 4.120 -0.001 0.000 0.310 550 V C 0.108 176.017 176.094 -0.307 0.000 1.054 550 V CA -0.023 62.124 62.300 -0.255 0.000 0.928 550 V CB 1.376 33.074 31.823 -0.208 0.000 1.007 550 V HN 1.212 nan 8.190 nan 0.000 0.437 551 G N 1.859 110.341 108.800 -0.531 0.000 2.325 551 G HA2 0.251 4.211 3.960 -0.001 0.000 0.297 551 G HA3 0.251 4.211 3.960 -0.001 0.000 0.297 551 G C -1.582 173.111 174.900 -0.345 0.000 1.448 551 G CA -1.141 43.742 45.100 -0.362 0.000 0.838 551 G HN 0.842 nan 8.290 nan 0.000 0.579 552 N N 0.353 118.983 118.700 -0.117 0.000 2.406 552 N HA 0.335 5.074 4.740 -0.001 0.000 0.274 552 N C -0.026 175.459 175.510 -0.041 0.000 1.249 552 N CA 0.037 53.072 53.050 -0.026 0.000 0.951 552 N CB 0.290 38.803 38.487 0.043 0.000 1.241 552 N HN 0.326 nan 8.380 nan 0.000 0.485 553 I N 1.556 122.097 120.570 -0.049 0.000 2.392 553 I HA 0.663 4.833 4.170 -0.001 0.000 0.295 553 I C 1.186 177.294 176.117 -0.015 0.000 0.985 553 I CA -0.024 61.254 61.300 -0.037 0.000 1.221 553 I CB 0.679 38.647 38.000 -0.053 0.000 1.366 553 I HN 0.622 nan 8.210 nan 0.000 0.467 554 G N 4.283 113.076 108.800 -0.011 0.000 2.373 554 G HA2 0.280 4.240 3.960 -0.001 0.000 0.250 554 G HA3 0.280 4.240 3.960 -0.001 0.000 0.250 554 G C -0.759 174.139 174.900 -0.003 0.000 1.304 554 G CA 0.111 45.209 45.100 -0.005 0.000 0.948 554 G HN 0.736 nan 8.290 nan 0.000 0.474 555 S N -0.993 114.707 115.700 -0.000 0.000 2.694 555 S HA 0.708 5.178 4.470 -0.001 0.000 0.286 555 S C 1.053 175.654 174.600 0.002 0.000 1.080 555 S CA 0.753 58.953 58.200 0.000 0.000 0.953 555 S CB 1.597 64.797 63.200 0.001 0.000 1.313 555 S HN 0.594 nan 8.310 nan 0.000 0.555 556 E N 0.830 121.031 120.200 0.002 0.000 1.999 556 E HA 0.105 4.455 4.350 -0.001 0.000 0.194 556 E C 1.365 177.967 176.600 0.003 0.000 0.995 556 E CA 1.265 57.666 56.400 0.002 0.000 0.825 556 E CB -0.258 29.444 29.700 0.002 0.000 0.777 556 E HN 0.541 nan 8.360 nan 0.000 0.459 557 K N -0.099 120.303 120.400 0.003 0.000 2.569 557 K HA 0.137 4.457 4.320 -0.001 0.000 0.193 557 K C -0.083 176.519 176.600 0.004 0.000 1.026 557 K CA 0.230 56.519 56.287 0.004 0.000 1.093 557 K CB 0.220 32.722 32.500 0.004 0.000 0.849 557 K HN -0.111 nan 8.250 nan 0.000 0.509 558 R N 0.172 120.674 120.500 0.004 0.000 2.986 558 R HA 0.004 4.343 4.340 -0.001 0.000 0.193 558 R C -1.189 175.115 176.300 0.006 0.000 1.533 558 R CA -0.013 56.090 56.100 0.005 0.000 1.112 558 R CB 0.051 30.354 30.300 0.005 0.000 1.546 558 R HN 0.136 nan 8.270 nan 0.000 0.605 559 T N 0.273 114.831 114.554 0.008 0.000 2.909 559 T HA 0.431 4.781 4.350 -0.001 0.000 0.289 559 T C -0.284 174.427 174.700 0.019 0.000 1.005 559 T CA -0.356 61.751 62.100 0.012 0.000 1.084 559 T CB 1.253 70.130 68.868 0.016 0.000 0.975 559 T HN 0.399 nan 8.240 nan 0.000 0.509 560 K N 3.188 123.601 120.400 0.022 0.000 2.443 560 K HA 0.372 4.692 4.320 -0.001 0.000 0.252 560 K C -1.719 174.917 176.600 0.059 0.000 0.933 560 K CA -0.928 55.380 56.287 0.034 0.000 0.792 560 K CB 1.205 33.712 32.500 0.013 0.000 1.185 560 K HN 0.673 nan 8.250 nan 0.000 0.425 561 Y N 2.956 123.232 120.300 -0.039 0.000 2.587 561 Y HA 0.417 4.966 4.550 -0.001 0.000 0.344 561 Y C 0.201 176.080 175.900 -0.034 0.000 1.061 561 Y CA 0.953 59.030 58.100 -0.038 0.000 1.370 561 Y CB 0.384 38.813 38.460 -0.051 0.000 1.163 561 Y HN 0.769 nan 8.280 nan 0.000 0.527 562 G N 3.723 112.320 108.800 -0.337 0.000 2.600 562 G HA2 0.653 4.613 3.960 -0.001 0.000 0.303 562 G HA3 0.653 4.613 3.960 -0.001 0.000 0.303 562 G C -1.961 172.791 174.900 -0.246 0.000 1.253 562 G CA -0.898 44.085 45.100 -0.195 0.000 0.974 562 G HN 0.512 nan 8.290 nan 0.000 0.483 563 V N -0.298 119.552 119.914 -0.106 0.000 2.686 563 V HA 0.656 4.776 4.120 -0.001 0.000 0.306 563 V C -0.678 175.402 176.094 -0.024 0.000 1.065 563 V CA -0.725 61.532 62.300 -0.072 0.000 0.894 563 V CB 1.647 33.459 31.823 -0.018 0.000 1.004 563 V HN 0.608 nan 8.190 nan 0.000 0.424 564 V N 2.561 122.461 119.914 -0.024 0.000 2.686 564 V HA 1.042 5.162 4.120 -0.001 0.000 0.306 564 V C 0.328 176.427 176.094 0.009 0.000 1.065 564 V CA 0.358 62.656 62.300 -0.004 0.000 0.894 564 V CB 1.515 33.326 31.823 -0.020 0.000 1.004 564 V HN 1.413 nan 8.190 nan 0.000 0.424 565 G N 2.534 111.350 108.800 0.027 0.000 2.353 565 G HA2 0.537 4.497 3.960 -0.001 0.000 0.308 565 G HA3 0.537 4.497 3.960 -0.001 0.000 0.308 565 G C 0.427 175.354 174.900 0.045 0.000 1.418 565 G CA 0.071 45.188 45.100 0.028 0.000 0.966 565 G HN 1.194 nan 8.290 nan 0.000 0.638 566 A N -0.392 122.453 122.820 0.041 0.000 1.971 566 A HA -0.175 4.145 4.320 -0.001 0.000 0.222 566 A C 2.250 179.871 177.584 0.061 0.000 1.182 566 A CA 2.766 54.832 52.037 0.049 0.000 0.649 566 A CB -0.431 18.592 19.000 0.037 0.000 0.818 566 A HN 0.656 nan 8.150 nan 0.000 0.458 567 Q N -0.520 119.313 119.800 0.054 0.000 2.167 567 Q HA -0.066 4.273 4.340 -0.001 0.000 0.202 567 Q C 2.339 178.381 176.000 0.070 0.000 0.970 567 Q CA 1.404 57.240 55.803 0.056 0.000 0.855 567 Q CB -0.849 27.915 28.738 0.044 0.000 0.911 567 Q HN 0.559 nan 8.270 nan 0.000 0.438 568 V N 1.986 121.950 119.914 0.083 0.000 2.223 568 V HA -0.286 3.834 4.120 -0.001 0.000 0.244 568 V C 1.802 178.017 176.094 0.202 0.000 1.045 568 V CA 1.986 64.357 62.300 0.118 0.000 1.000 568 V CB -0.843 31.062 31.823 0.138 0.000 0.635 568 V HN 0.307 nan 8.190 nan 0.000 0.445 569 N N 0.493 119.325 118.700 0.220 0.000 2.132 569 N HA -0.210 4.530 4.740 -0.001 0.000 0.191 569 N C 1.558 177.200 175.510 0.220 0.000 1.015 569 N CA 1.608 54.809 53.050 0.251 0.000 0.864 569 N CB -0.726 37.842 38.487 0.135 0.000 1.006 569 N HN 0.458 nan 8.380 nan 0.000 0.430 570 L N 0.531 121.841 121.223 0.145 0.000 2.141 570 L HA -0.067 4.272 4.340 -0.001 0.000 0.209 570 L C 2.266 179.210 176.870 0.123 0.000 1.094 570 L CA 1.761 56.674 54.840 0.122 0.000 0.763 570 L CB -1.244 40.866 42.059 0.085 0.000 0.908 570 L HN 0.237 nan 8.230 nan 0.000 0.437 571 T N -1.804 112.801 114.554 0.086 0.000 2.737 571 T HA -0.245 4.105 4.350 -0.001 0.000 0.265 571 T C 1.840 176.538 174.700 -0.004 0.000 1.038 571 T CA 1.780 63.887 62.100 0.013 0.000 1.144 571 T CB -0.503 68.336 68.868 -0.048 0.000 0.866 571 T HN 0.454 nan 8.240 nan 0.000 0.434 572 Y N 1.255 121.614 120.300 0.098 0.000 2.114 572 Y HA -0.058 4.491 4.550 -0.001 0.000 0.282 572 Y C 2.892 178.851 175.900 0.098 0.000 1.165 572 Y CA 1.772 59.927 58.100 0.091 0.000 1.148 572 Y CB -0.521 37.981 38.460 0.070 0.000 0.972 572 Y HN 0.138 nan 8.280 nan 0.000 0.504 573 R N 0.071 120.730 120.500 0.265 0.000 2.081 573 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 573 R C 2.280 178.765 176.300 0.309 0.000 1.131 573 R CA 1.450 57.686 56.100 0.227 0.000 0.960 573 R CB -0.800 29.630 30.300 0.217 0.000 0.856 573 R HN 0.368 nan 8.270 nan 0.000 0.436 574 I N 0.352 121.090 120.570 0.280 0.000 2.179 574 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 574 I C 2.462 178.808 176.117 0.382 0.000 1.088 574 I CA 1.295 62.784 61.300 0.315 0.000 1.357 574 I CB -0.399 37.710 38.000 0.182 0.000 1.051 574 I HN 0.287 nan 8.210 nan 0.000 0.409 575 E N 1.214 121.564 120.200 0.250 0.000 2.097 575 E HA -0.279 4.071 4.350 -0.001 0.000 0.196 575 E C 2.240 178.953 176.600 0.188 0.000 1.000 575 E CA 2.079 58.600 56.400 0.202 0.000 0.804 575 E CB -0.096 29.680 29.700 0.126 0.000 0.740 575 E HN 0.547 nan 8.360 nan 0.000 0.454 576 S N -0.515 115.266 115.700 0.135 0.000 2.402 576 S HA -0.203 4.267 4.470 -0.001 0.000 0.233 576 S C 1.892 176.428 174.600 -0.107 0.000 1.030 576 S CA 1.294 59.476 58.200 -0.030 0.000 1.003 576 S CB -0.830 62.281 63.200 -0.148 0.000 0.813 576 S HN 0.363 nan 8.310 nan 0.000 0.477 577 Y N 1.787 122.218 120.300 0.218 0.000 2.561 577 Y HA 0.254 4.803 4.550 -0.001 0.000 0.291 577 Y C 1.723 177.860 175.900 0.396 0.000 1.141 577 Y CA 0.391 58.665 58.100 0.291 0.000 1.303 577 Y CB -0.652 37.950 38.460 0.236 0.000 1.015 577 Y HN 0.185 nan 8.280 nan 0.000 0.547 578 T N 0.747 115.494 114.554 0.322 0.000 2.913 578 T HA 0.272 4.622 4.350 -0.001 0.000 0.297 578 T C 0.580 175.252 174.700 -0.047 0.000 1.029 578 T CA -0.167 61.885 62.100 -0.080 0.000 1.104 578 T CB 0.617 69.414 68.868 -0.118 0.000 0.964 578 T HN 0.309 nan 8.240 nan 0.000 0.532 579 T N 0.316 114.802 114.554 -0.114 0.000 2.889 579 T HA 0.675 5.025 4.350 -0.001 0.000 0.278 579 T C 0.727 175.376 174.700 -0.085 0.000 0.995 579 T CA -0.753 61.310 62.100 -0.061 0.000 0.966 579 T CB 0.681 69.532 68.868 -0.028 0.000 1.237 579 T HN 0.628 nan 8.240 nan 0.000 0.591 580 G N -1.262 107.506 108.800 -0.054 0.000 2.305 580 G HA2 0.406 4.366 3.960 -0.001 0.000 0.243 580 G HA3 0.406 4.366 3.960 -0.001 0.000 0.243 580 G C 1.187 176.051 174.900 -0.061 0.000 1.288 580 G CA -0.017 45.051 45.100 -0.052 0.000 0.901 580 G HN 1.987 nan 8.290 nan 0.000 0.516 581 G N 1.015 109.779 108.800 -0.059 0.000 2.176 581 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.253 581 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.253 581 G C 0.407 175.257 174.900 -0.084 0.000 0.979 581 G CA 0.617 45.685 45.100 -0.054 0.000 0.641 581 G HN 0.838 nan 8.290 nan 0.000 0.530 582 Q N -0.569 119.145 119.800 -0.142 0.000 2.235 582 Q HA 0.712 5.051 4.340 -0.001 0.000 0.256 582 Q C -0.271 175.594 176.000 -0.224 0.000 0.951 582 Q CA -0.625 55.035 55.803 -0.238 0.000 0.890 582 Q CB 1.469 29.925 28.738 -0.469 0.000 1.279 582 Q HN 0.420 nan 8.270 nan 0.000 0.444 583 I N 2.122 122.580 120.570 -0.186 0.000 2.411 583 I HA 0.300 4.470 4.170 -0.001 0.000 0.284 583 I C -1.084 175.054 176.117 0.035 0.000 1.012 583 I CA -0.484 60.772 61.300 -0.073 0.000 1.119 583 I CB 0.735 38.727 38.000 -0.013 0.000 1.261 583 I HN 0.331 nan 8.210 nan 0.000 0.448 584 F N 7.062 127.049 119.950 0.061 0.000 2.420 584 F HA 0.611 5.137 4.527 -0.001 0.000 0.342 584 F C 0.299 176.144 175.800 0.075 0.000 1.113 584 F CA -1.442 56.602 58.000 0.073 0.000 1.059 584 F CB 1.527 40.574 39.000 0.077 0.000 1.128 584 F HN 0.268 nan 8.300 nan 0.000 0.475 585 I N 0.360 121.117 120.570 0.312 0.000 2.647 585 I HA 0.658 4.828 4.170 -0.001 0.000 0.295 585 I C -0.202 176.054 176.117 0.230 0.000 1.078 585 I CA -0.778 60.647 61.300 0.209 0.000 1.048 585 I CB 2.175 40.262 38.000 0.145 0.000 1.239 585 I HN 0.509 nan 8.210 nan 0.000 0.421 586 S N 3.616 119.414 115.700 0.164 0.000 2.608 586 S HA 0.216 4.686 4.470 -0.001 0.000 0.261 586 S C 0.933 175.689 174.600 0.260 0.000 1.314 586 S CA -0.065 58.238 58.200 0.171 0.000 0.992 586 S CB 1.414 64.672 63.200 0.096 0.000 0.935 586 S HN 0.759 nan 8.310 nan 0.000 0.564 587 S N 0.973 116.849 115.700 0.293 0.000 2.383 587 S HA -0.120 4.350 4.470 -0.001 0.000 0.229 587 S C 2.248 176.892 174.600 0.074 0.000 1.030 587 S CA 1.668 60.024 58.200 0.259 0.000 1.002 587 S CB -1.065 62.309 63.200 0.291 0.000 0.829 587 S HN 0.998 nan 8.310 nan 0.000 0.467 588 T N -0.052 114.541 114.554 0.065 0.000 2.821 588 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 588 T C 1.811 176.512 174.700 0.002 0.000 1.046 588 T CA 1.760 63.875 62.100 0.025 0.000 1.139 588 T CB -0.996 67.889 68.868 0.029 0.000 0.871 588 T HN 0.314 nan 8.240 nan 0.000 0.454 589 T N 2.090 116.651 114.554 0.011 0.000 2.746 589 T HA 0.121 4.471 4.350 -0.001 0.000 0.267 589 T C 1.841 176.504 174.700 -0.062 0.000 1.039 589 T CA 0.976 63.064 62.100 -0.020 0.000 1.142 589 T CB -0.467 68.397 68.868 -0.006 0.000 0.866 589 T HN 0.241 nan 8.240 nan 0.000 0.444 590 L N 0.944 122.114 121.223 -0.089 0.000 2.056 590 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 590 L C 2.652 179.421 176.870 -0.169 0.000 1.078 590 L CA 1.661 56.385 54.840 -0.195 0.000 0.749 590 L CB -0.355 41.442 42.059 -0.438 0.000 0.901 590 L HN 0.430 nan 8.230 nan 0.000 0.433 591 E N -0.114 120.010 120.200 -0.127 0.000 2.072 591 E HA -0.173 4.177 4.350 -0.001 0.000 0.190 591 E C 2.127 178.685 176.600 -0.070 0.000 0.982 591 E CA 1.039 57.380 56.400 -0.097 0.000 0.803 591 E CB -0.165 29.498 29.700 -0.061 0.000 0.755 591 E HN 0.538 nan 8.360 nan 0.000 0.453 592 A N 1.837 124.624 122.820 -0.056 0.000 1.930 592 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 592 A C 2.425 179.977 177.584 -0.053 0.000 1.175 592 A CA 1.580 53.592 52.037 -0.042 0.000 0.627 592 A CB -0.493 18.489 19.000 -0.029 0.000 0.815 592 A HN 0.283 nan 8.150 nan 0.000 0.443 593 A N -1.397 121.379 122.820 -0.075 0.000 1.930 593 A HA 0.435 4.755 4.320 -0.001 0.000 0.215 593 A C 1.612 179.151 177.584 -0.074 0.000 1.176 593 A CA 1.574 53.560 52.037 -0.084 0.000 0.632 593 A CB -1.021 17.910 19.000 -0.115 0.000 0.819 593 A HN 2.178 nan 8.150 nan 0.000 0.445 594 G N -0.228 108.523 108.800 -0.083 0.000 2.707 594 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.686 594 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.686 594 G C -0.036 174.816 174.900 -0.080 0.000 1.315 594 G CA 0.345 45.402 45.100 -0.072 0.000 0.832 594 G HN 0.757 nan 8.290 nan 0.000 0.573 595 D N -0.371 119.995 120.400 -0.056 0.000 2.403 595 D HA -0.097 4.542 4.640 -0.001 0.000 0.227 595 D C 1.868 178.176 176.300 0.014 0.000 0.995 595 D CA 0.974 54.960 54.000 -0.022 0.000 0.928 595 D CB -0.165 40.632 40.800 -0.005 0.000 0.887 595 D HN 0.620 nan 8.370 nan 0.000 0.529 596 R N -0.086 120.386 120.500 -0.047 0.000 2.280 596 R HA 0.081 4.421 4.340 -0.001 0.000 0.207 596 R C 0.271 176.375 176.300 -0.326 0.000 1.043 596 R CA 0.099 56.113 56.100 -0.144 0.000 1.006 596 R CB 0.238 30.495 30.300 -0.072 0.000 0.885 596 R HN 0.111 nan 8.270 nan 0.000 0.467 597 V N 2.313 122.115 119.914 -0.188 0.000 2.427 597 V HA 0.035 4.154 4.120 -0.001 0.000 0.268 597 V C 0.031 176.095 176.094 -0.051 0.000 1.046 597 V CA -0.135 62.058 62.300 -0.178 0.000 0.970 597 V CB 0.519 32.265 31.823 -0.128 0.000 1.001 597 V HN 0.247 nan 8.190 nan 0.000 0.476 598 H N 3.005 122.062 119.070 -0.022 0.000 2.502 598 H HA 0.620 5.176 4.556 -0.001 0.000 0.327 598 H C -0.481 174.859 175.328 0.021 0.000 1.099 598 H CA -0.749 55.296 56.048 -0.004 0.000 1.323 598 H CB 1.870 31.637 29.762 0.008 0.000 1.450 598 H HN 0.419 nan 8.280 nan 0.000 0.502 599 V N 3.090 123.105 119.914 0.168 0.000 2.656 599 V HA 0.032 4.152 4.120 -0.001 0.000 0.307 599 V C 0.183 176.381 176.094 0.174 0.000 1.051 599 V CA -0.607 61.800 62.300 0.177 0.000 0.893 599 V CB 1.980 33.914 31.823 0.185 0.000 0.999 599 V HN 0.880 nan 8.190 nan 0.000 0.426 600 N N 2.490 121.299 118.700 0.181 0.000 2.395 600 N HA 0.387 5.127 4.740 -0.001 0.000 0.175 600 N C 0.566 176.168 175.510 0.154 0.000 1.029 600 N CA 0.718 53.852 53.050 0.140 0.000 0.897 600 N CB 0.442 39.001 38.487 0.119 0.000 0.991 600 N HN 0.886 nan 8.380 nan 0.000 0.441 601 G N -0.094 108.836 108.800 0.216 0.000 2.345 601 G HA2 0.125 4.085 3.960 -0.001 0.000 0.285 601 G HA3 0.125 4.085 3.960 -0.001 0.000 0.285 601 G C -2.048 172.879 174.900 0.046 0.000 1.297 601 G CA -0.833 44.361 45.100 0.156 0.000 0.875 601 G HN 0.365 nan 8.290 nan 0.000 0.506 602 N N -1.290 117.263 118.700 -0.246 0.000 2.509 602 N HA 0.798 5.537 4.740 -0.001 0.000 0.280 602 N C -0.662 174.566 175.510 -0.469 0.000 1.306 602 N CA -0.978 51.683 53.050 -0.649 0.000 0.782 602 N CB 2.307 39.955 38.487 -1.397 0.000 1.493 602 N HN 0.744 nan 8.380 nan 0.000 0.498 603 R N -0.667 119.488 120.500 -0.574 0.000 2.604 603 R HA 0.503 4.842 4.340 -0.001 0.000 0.281 603 R C -1.578 174.431 176.300 -0.485 0.000 1.020 603 R CA -0.640 55.184 56.100 -0.461 0.000 0.899 603 R CB 1.859 31.842 30.300 -0.529 0.000 1.205 603 R HN 0.797 nan 8.270 nan 0.000 0.450 604 T N 2.780 117.115 114.554 -0.364 0.000 2.758 604 T HA 0.556 4.906 4.350 -0.001 0.000 0.285 604 T C -0.392 174.117 174.700 -0.319 0.000 0.981 604 T CA -0.441 61.465 62.100 -0.323 0.000 0.965 604 T CB 0.736 69.465 68.868 -0.232 0.000 0.927 604 T HN 0.395 nan 8.240 nan 0.000 0.448 605 V N 2.205 121.897 119.914 -0.370 0.000 3.141 605 V HA 0.770 4.890 4.120 -0.001 0.000 0.312 605 V C -1.061 174.893 176.094 -0.232 0.000 1.157 605 V CA -1.034 61.021 62.300 -0.409 0.000 1.041 605 V CB 2.066 33.317 31.823 -0.953 0.000 1.071 605 V HN 0.957 nan 8.190 nan 0.000 0.441 606 Q N 1.803 121.528 119.800 -0.124 0.000 3.345 606 Q HA 0.430 4.770 4.340 -0.001 0.000 0.204 606 Q C -2.875 173.162 176.000 0.063 0.000 0.847 606 Q CA -1.137 54.649 55.803 -0.028 0.000 0.780 606 Q CB 2.018 30.741 28.738 -0.026 0.000 1.426 606 Q HN 0.878 nan 8.270 nan 0.000 0.460 607 P HA 0.125 nan 4.420 nan 0.000 0.274 607 P C -0.778 176.578 177.300 0.093 0.000 1.246 607 P CA -0.263 62.943 63.100 0.176 0.000 0.795 607 P CB 0.770 32.604 31.700 0.222 0.000 1.006 608 K N 0.541 120.986 120.400 0.075 0.000 2.530 608 K HA 0.151 4.471 4.320 -0.001 0.000 0.280 608 K C 1.150 177.774 176.600 0.041 0.000 1.004 608 K CA 0.957 57.271 56.287 0.046 0.000 1.071 608 K CB -0.779 31.741 32.500 0.033 0.000 0.876 608 K HN 0.892 nan 8.250 nan 0.000 0.487 609 G N 1.296 110.115 108.800 0.031 0.000 2.179 609 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.257 609 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.257 609 G C 0.048 174.965 174.900 0.028 0.000 1.010 609 G CA 0.058 45.173 45.100 0.026 0.000 0.736 609 G HN 0.406 nan 8.290 nan 0.000 0.513 610 V N 0.557 120.490 119.914 0.031 0.000 2.439 610 V HA 0.361 4.481 4.120 -0.001 0.000 0.282 610 V C 1.597 177.700 176.094 0.015 0.000 1.039 610 V CA 0.080 62.395 62.300 0.026 0.000 0.913 610 V CB 1.655 33.498 31.823 0.032 0.000 0.983 610 V HN 0.536 nan 8.190 nan 0.000 0.460 611 K N 3.348 123.755 120.400 0.012 0.000 2.032 611 K HA -0.063 4.256 4.320 -0.001 0.000 0.209 611 K C -0.004 176.597 176.600 0.001 0.000 1.048 611 K CA 1.342 57.633 56.287 0.007 0.000 0.927 611 K CB -0.217 32.288 32.500 0.008 0.000 0.712 611 K HN 0.690 nan 8.250 nan 0.000 0.441 612 D N -0.549 119.849 120.400 -0.003 0.000 2.547 612 D HA 0.370 5.010 4.640 -0.001 0.000 0.231 612 D C -2.872 173.413 176.300 -0.025 0.000 1.099 612 D CA -2.042 51.950 54.000 -0.012 0.000 0.901 612 D CB 1.540 42.333 40.800 -0.011 0.000 1.478 612 D HN -0.166 nan 8.370 nan 0.000 0.471 613 P HA 0.092 nan 4.420 nan 0.000 0.266 613 P C -0.824 176.429 177.300 -0.079 0.000 1.195 613 P CA -0.434 62.624 63.100 -0.070 0.000 0.768 613 P CB 0.456 32.106 31.700 -0.082 0.000 0.838 614 V N 1.935 121.782 119.914 -0.111 0.000 2.483 614 V HA 0.556 4.675 4.120 -0.001 0.000 0.295 614 V C -0.026 175.950 176.094 -0.197 0.000 1.035 614 V CA -1.109 61.123 62.300 -0.113 0.000 0.896 614 V CB 1.651 33.428 31.823 -0.076 0.000 0.986 614 V HN 0.416 nan 8.190 nan 0.000 0.447 615 V N 6.777 126.582 119.914 -0.181 0.000 2.498 615 V HA 0.659 4.779 4.120 -0.001 0.000 0.279 615 V C 0.000 175.868 176.094 -0.377 0.000 1.048 615 V CA -0.197 61.897 62.300 -0.343 0.000 0.967 615 V CB 0.744 32.338 31.823 -0.382 0.000 0.988 615 V HN 1.114 nan 8.190 nan 0.000 0.473 616 I N 3.120 123.352 120.570 -0.565 0.000 2.693 616 I HA 0.733 4.902 4.170 -0.001 0.000 0.303 616 I C -1.289 174.447 176.117 -0.635 0.000 1.025 616 I CA -0.996 60.029 61.300 -0.459 0.000 1.086 616 I CB 2.121 39.855 38.000 -0.443 0.000 1.268 616 I HN 0.693 nan 8.210 nan 0.000 0.440 617 W N 2.442 123.695 121.300 -0.079 0.000 2.587 617 W HA 0.384 5.044 4.660 -0.000 0.000 0.324 617 W C -0.705 175.928 176.519 0.189 0.000 1.040 617 W CA -0.240 57.116 57.345 0.018 0.000 1.222 617 W CB 1.296 30.767 29.460 0.019 0.000 1.381 617 W HN 0.462 nan 8.180 nan 0.000 0.483 618 D N 2.446 123.093 120.400 0.412 0.000 2.352 618 D HA 0.209 4.848 4.640 -0.001 0.000 0.245 618 D C -0.495 175.973 176.300 0.280 0.000 1.224 618 D CA 0.025 54.289 54.000 0.439 0.000 0.879 618 D CB 0.789 41.825 40.800 0.393 0.000 1.057 618 D HN 0.041 nan 8.370 nan 0.000 0.491 619 V N 4.066 124.107 119.914 0.211 0.000 2.521 619 V HA 0.311 4.431 4.120 -0.001 0.000 0.286 619 V C 1.352 177.500 176.094 0.089 0.000 1.034 619 V CA 0.278 62.654 62.300 0.127 0.000 1.045 619 V CB 0.885 32.748 31.823 0.068 0.000 0.974 619 V HN 0.774 nan 8.190 nan 0.000 0.480 620 A N 3.878 126.757 122.820 0.098 0.000 1.924 620 A HA 0.655 4.974 4.320 -0.001 0.000 0.211 620 A C 1.065 178.690 177.584 0.069 0.000 1.198 620 A CA 0.990 53.078 52.037 0.085 0.000 0.657 620 A CB -0.003 19.061 19.000 0.107 0.000 0.852 620 A HN 1.256 nan 8.150 nan 0.000 0.454 621 G N -2.593 106.248 108.800 0.068 0.000 2.342 621 G HA2 0.460 4.420 3.960 -0.001 0.000 0.297 621 G HA3 0.460 4.420 3.960 -0.001 0.000 0.297 621 G C -1.816 173.040 174.900 -0.074 0.000 1.313 621 G CA 0.076 45.190 45.100 0.023 0.000 0.830 621 G HN 0.572 nan 8.290 nan 0.000 0.506 622 V N 0.180 120.022 119.914 -0.120 0.000 2.656 622 V HA 0.806 4.925 4.120 -0.001 0.000 0.307 622 V C 1.073 177.055 176.094 -0.187 0.000 1.051 622 V CA 0.192 62.352 62.300 -0.233 0.000 0.893 622 V CB 1.322 33.031 31.823 -0.189 0.000 0.999 622 V HN 1.342 nan 8.190 nan 0.000 0.426 623 G N 1.754 110.337 108.800 -0.362 0.000 2.531 623 G HA2 0.353 4.313 3.960 -0.001 0.000 0.253 623 G HA3 0.353 4.313 3.960 -0.001 0.000 0.253 623 G C -0.134 174.778 174.900 0.019 0.000 1.439 623 G CA -0.464 44.569 45.100 -0.112 0.000 1.056 623 G HN 0.607 nan 8.290 nan 0.000 0.555 624 E N 1.074 121.293 120.200 0.032 0.000 2.568 624 E HA 0.013 4.362 4.350 -0.001 0.000 0.262 624 E C -1.514 175.060 176.600 -0.043 0.000 0.961 624 E CA -0.720 55.678 56.400 -0.003 0.000 0.945 624 E CB 1.251 30.949 29.700 -0.003 0.000 0.924 624 E HN 0.197 nan 8.360 nan 0.000 0.467 625 P HA 0.074 nan 4.420 nan 0.000 0.258 625 P C 0.299 177.436 177.300 -0.271 0.000 1.416 625 P CA 0.362 63.327 63.100 -0.226 0.000 0.927 625 P CB 0.035 31.554 31.700 -0.302 0.000 1.444 626 Y N 1.001 121.304 120.300 0.005 0.000 2.301 626 Y HA 0.081 4.630 4.550 -0.000 0.000 0.295 626 Y C 0.886 176.805 175.900 0.031 0.000 1.126 626 Y CA 0.309 58.427 58.100 0.030 0.000 1.154 626 Y CB -1.042 37.428 38.460 0.016 0.000 1.075 626 Y HN -0.062 nan 8.280 nan 0.000 0.534 627 N N 0.909 119.709 118.700 0.165 0.000 2.686 627 N HA -0.211 4.528 4.740 -0.001 0.000 0.261 627 N C -1.518 174.059 175.510 0.112 0.000 1.001 627 N CA 0.030 53.148 53.050 0.112 0.000 0.764 627 N CB -1.491 37.044 38.487 0.080 0.000 0.898 627 N HN 0.222 nan 8.380 nan 0.000 0.544 628 L N 0.211 121.499 121.223 0.109 0.000 2.296 628 L HA 0.572 4.912 4.340 -0.001 0.000 0.286 628 L C 0.159 177.058 176.870 0.049 0.000 1.023 628 L CA -0.441 54.445 54.840 0.076 0.000 0.812 628 L CB 1.885 43.981 42.059 0.061 0.000 1.223 628 L HN 0.106 nan 8.230 nan 0.000 0.421 629 S N 1.818 117.548 115.700 0.050 0.000 2.538 629 S HA 0.509 4.978 4.470 -0.001 0.000 0.288 629 S C 0.801 175.421 174.600 0.034 0.000 1.108 629 S CA -0.644 57.586 58.200 0.049 0.000 0.971 629 S CB 1.594 64.830 63.200 0.061 0.000 1.041 629 S HN 0.570 nan 8.310 nan 0.000 0.483 630 L N 2.318 123.557 121.223 0.028 0.000 2.056 630 L HA 0.151 4.490 4.340 -0.001 0.000 0.207 630 L C 1.177 178.060 176.870 0.021 0.000 1.078 630 L CA 0.955 55.806 54.840 0.019 0.000 0.749 630 L CB -0.304 41.762 42.059 0.012 0.000 0.901 630 L HN 0.638 nan 8.230 nan 0.000 0.433 631 A N -0.147 122.690 122.820 0.027 0.000 2.337 631 A HA 0.530 4.850 4.320 -0.001 0.000 0.329 631 A C -0.490 177.113 177.584 0.030 0.000 1.146 631 A CA -0.550 51.502 52.037 0.025 0.000 0.800 631 A CB 1.242 20.257 19.000 0.025 0.000 1.220 631 A HN 0.001 nan 8.150 nan 0.000 0.472 632 V N 0.807 120.736 119.914 0.026 0.000 2.572 632 V HA 0.290 4.410 4.120 -0.001 0.000 0.291 632 V C 0.146 176.256 176.094 0.026 0.000 1.039 632 V CA -0.214 62.103 62.300 0.028 0.000 1.055 632 V CB 0.402 32.239 31.823 0.023 0.000 0.969 632 V HN 0.861 nan 8.190 nan 0.000 0.482 633 E N 3.851 124.069 120.200 0.030 0.000 2.292 633 E HA 0.105 4.455 4.350 -0.001 0.000 0.265 633 E C -0.075 176.536 176.600 0.018 0.000 1.093 633 E CA 0.248 56.662 56.400 0.023 0.000 0.922 633 E CB 0.329 30.044 29.700 0.026 0.000 1.001 633 E HN 0.794 nan 8.360 nan 0.000 0.444 634 E N 3.444 123.652 120.200 0.014 0.000 2.259 634 E HA 0.046 4.396 4.350 -0.001 0.000 0.281 634 E C -0.180 176.426 176.600 0.010 0.000 1.037 634 E CA -0.073 56.334 56.400 0.012 0.000 0.854 634 E CB 1.014 30.721 29.700 0.010 0.000 1.051 634 E HN 0.419 nan 8.360 nan 0.000 0.409 635 Q N 0.000 119.806 119.800 0.010 0.000 2.315 635 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 635 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 635 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 635 Q HN 0.000 nan 8.270 nan 0.000 0.481