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 2ous_1_A DATA FIRST_RESID 446 DATA SEQUENCE SHMSICTSEE WQGLMQFTLP VRLCKEIELF HFDIGPFENM WPGIFVYMVH DATA SEQUENCE RSCGTSCFEL EKLCRFIMSV KKNYRRVPYH NWKHAVTVAH CMYAILQNNH DATA SEQUENCE TLFTDLERKG LLIACLCHDL DHRGFSNSYL QKFDHPLAAL YSTSTMEQHH DATA SEQUENCE FSQTVSILQL EGHNIFSTLS SSEYEQVLEI IRKAIIATDL ALYFGNRKQL DATA SEQUENCE EEMYQTGSLN LNNQSHRDRV IGLMMTACAL CSVTKLWPVT KLTANDIYAE DATA SEQUENCE FWAEGDEMKK LGIQPIPMMD RDKKDEVPQG QLGFYNAVAI PCYTTLTQIL DATA SEQUENCE PPTEPLLKAC RDNLSQWEKV IRGEET 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 446 S HA 0.000 nan 4.470 nan 0.000 0.327 446 S C 0.000 174.762 174.600 0.270 0.000 1.055 446 S CA 0.000 58.299 58.200 0.166 0.000 1.107 446 S CB 0.000 63.238 63.200 0.063 0.000 0.593 447 H N 0.957 120.017 119.070 -0.016 0.000 2.862 447 H HA -0.125 4.430 4.556 -0.001 0.000 0.290 447 H C 0.019 175.332 175.328 -0.025 0.000 1.211 447 H CA 1.130 57.170 56.048 -0.013 0.000 1.140 447 H CB -1.495 28.270 29.762 0.004 0.000 1.341 447 H HN 0.342 nan 8.280 nan 0.000 0.392 448 M N -0.090 119.529 119.600 0.032 0.000 2.274 448 M HA 0.304 4.783 4.480 -0.002 0.000 0.344 448 M C 0.897 177.171 176.300 -0.043 0.000 1.161 448 M CA 0.025 55.311 55.300 -0.023 0.000 1.126 448 M CB 1.194 33.746 32.600 -0.079 0.000 1.522 448 M HN 0.110 nan 8.290 nan 0.000 0.461 449 S N 2.787 118.459 115.700 -0.046 0.000 2.584 449 S HA 0.659 5.128 4.470 -0.002 0.000 0.273 449 S C 0.029 174.594 174.600 -0.058 0.000 1.311 449 S CA -0.564 57.610 58.200 -0.042 0.000 1.034 449 S CB 0.645 63.823 63.200 -0.037 0.000 0.939 449 S HN 0.498 nan 8.310 nan 0.000 0.513 450 I N 1.682 122.234 120.570 -0.030 0.000 2.545 450 I HA 0.339 4.508 4.170 -0.002 0.000 0.292 450 I C 0.418 176.568 176.117 0.054 0.000 1.040 450 I CA -0.991 60.314 61.300 0.007 0.000 1.068 450 I CB 1.587 39.591 38.000 0.008 0.000 1.251 450 I HN 0.739 nan 8.210 nan 0.000 0.424 451 C N 2.452 121.817 119.300 0.108 0.000 2.705 451 C HA 0.560 5.019 4.460 -0.002 0.000 0.382 451 C C 1.156 176.243 174.990 0.161 0.000 1.322 451 C CA -0.322 58.761 59.018 0.108 0.000 2.290 451 C CB 0.072 27.892 27.740 0.133 0.000 2.650 451 C HN 0.912 nan 8.230 nan 0.000 0.695 452 T N -0.582 114.041 114.554 0.115 0.000 2.881 452 T HA 0.439 4.788 4.350 -0.002 0.000 0.278 452 T C 1.106 175.846 174.700 0.067 0.000 0.982 452 T CA 0.118 62.269 62.100 0.086 0.000 0.989 452 T CB 1.170 70.041 68.868 0.005 0.000 1.058 452 T HN 1.268 nan 8.240 nan 0.000 0.529 453 S N -0.225 115.449 115.700 -0.043 0.000 2.368 453 S HA -0.183 4.286 4.470 -0.002 0.000 0.225 453 S C 1.809 176.032 174.600 -0.629 0.000 1.030 453 S CA 1.189 59.137 58.200 -0.420 0.000 0.999 453 S CB -0.834 62.231 63.200 -0.226 0.000 0.844 453 S HN 0.854 nan 8.310 nan 0.000 0.459 454 E N 1.329 121.346 120.200 -0.305 0.000 2.110 454 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 454 E C 2.067 178.537 176.600 -0.216 0.000 0.988 454 E CA 1.332 57.584 56.400 -0.246 0.000 0.804 454 E CB -0.144 29.474 29.700 -0.136 0.000 0.745 454 E HN 0.745 nan 8.360 nan 0.000 0.458 455 E N 0.143 120.256 120.200 -0.146 0.000 2.031 455 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 455 E C 2.052 178.659 176.600 0.011 0.000 0.994 455 E CA 1.579 57.947 56.400 -0.053 0.000 0.800 455 E CB -0.405 29.294 29.700 -0.002 0.000 0.752 455 E HN 0.596 nan 8.360 nan 0.000 0.447 456 W N 0.884 122.170 121.300 -0.023 0.000 2.436 456 W HA -0.045 4.614 4.660 -0.002 0.000 0.284 456 W C 1.391 177.917 176.519 0.012 0.000 1.225 456 W CA 0.377 57.713 57.345 -0.015 0.000 1.271 456 W CB -0.495 28.941 29.460 -0.040 0.000 1.114 456 W HN 0.062 nan 8.180 nan 0.000 0.559 457 Q N 0.950 120.462 119.800 -0.481 0.000 2.167 457 Q HA -0.031 4.308 4.340 -0.002 0.000 0.202 457 Q C 2.738 178.677 176.000 -0.101 0.000 0.970 457 Q CA 1.690 57.253 55.803 -0.399 0.000 0.855 457 Q CB -0.558 27.777 28.738 -0.671 0.000 0.911 457 Q HN 0.433 nan 8.270 nan 0.000 0.438 458 G N 1.169 109.917 108.800 -0.086 0.000 2.418 458 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 458 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 458 G C 1.368 176.328 174.900 0.100 0.000 1.158 458 G CA 0.578 45.680 45.100 0.003 0.000 0.771 458 G HN 0.248 nan 8.290 nan 0.000 0.545 459 L N 0.522 121.815 121.223 0.117 0.000 2.046 459 L HA 0.087 4.426 4.340 -0.002 0.000 0.208 459 L C 2.830 179.841 176.870 0.235 0.000 1.077 459 L CA 1.596 56.541 54.840 0.175 0.000 0.747 459 L CB -0.430 41.728 42.059 0.166 0.000 0.896 459 L HN 0.227 nan 8.230 nan 0.000 0.432 460 M N -1.228 118.504 119.600 0.221 0.000 2.195 460 M HA -0.267 4.212 4.480 -0.002 0.000 0.260 460 M C 1.912 178.321 176.300 0.183 0.000 1.066 460 M CA 1.811 57.243 55.300 0.221 0.000 1.089 460 M CB -0.296 32.447 32.600 0.239 0.000 1.377 460 M HN 0.422 nan 8.290 nan 0.000 0.411 461 Q N -1.013 118.879 119.800 0.154 0.000 2.392 461 Q HA 0.093 4.432 4.340 -0.002 0.000 0.203 461 Q C 0.196 176.274 176.000 0.131 0.000 0.917 461 Q CA -0.300 55.572 55.803 0.114 0.000 0.939 461 Q CB 0.111 28.890 28.738 0.068 0.000 1.063 461 Q HN 0.319 nan 8.270 nan 0.000 0.516 462 F N 1.995 121.980 119.950 0.058 0.000 2.572 462 F HA 0.033 4.559 4.527 -0.001 0.000 0.370 462 F C -0.171 175.662 175.800 0.055 0.000 1.103 462 F CA 0.547 58.579 58.000 0.052 0.000 1.286 462 F CB 0.807 39.846 39.000 0.065 0.000 1.105 462 F HN -0.281 nan 8.300 nan 0.000 0.583 463 T N 7.921 121.868 114.554 -1.011 0.000 2.812 463 T HA 0.378 4.727 4.350 -0.002 0.000 0.282 463 T C -1.020 172.990 174.700 -1.149 0.000 0.990 463 T CA -0.549 61.110 62.100 -0.736 0.000 0.960 463 T CB 1.308 69.953 68.868 -0.371 0.000 0.948 463 T HN 0.591 nan 8.240 nan 0.000 0.438 464 L N 5.796 126.654 121.223 -0.608 0.000 2.290 464 L HA 0.460 4.799 4.340 -0.002 0.000 0.284 464 L C -2.252 174.454 176.870 -0.273 0.000 1.078 464 L CA -1.689 52.942 54.840 -0.348 0.000 0.815 464 L CB 0.101 42.051 42.059 -0.181 0.000 1.162 464 L HN 0.375 nan 8.230 nan 0.000 0.435 465 P HA -0.047 nan 4.420 nan 0.000 0.263 465 P C 0.976 178.176 177.300 -0.167 0.000 1.175 465 P CA -0.144 62.864 63.100 -0.153 0.000 0.761 465 P CB 0.544 32.185 31.700 -0.098 0.000 0.794 466 V N 4.132 123.972 119.914 -0.123 0.000 2.282 466 V HA -0.300 3.819 4.120 -0.002 0.000 0.249 466 V C 2.367 178.392 176.094 -0.115 0.000 1.057 466 V CA 1.874 64.109 62.300 -0.107 0.000 1.032 466 V CB -0.826 30.957 31.823 -0.065 0.000 0.645 466 V HN 0.604 nan 8.190 nan 0.000 0.447 467 R N -0.551 119.892 120.500 -0.095 0.000 2.139 467 R HA -0.134 4.206 4.340 -0.002 0.000 0.243 467 R C 2.204 178.421 176.300 -0.138 0.000 1.145 467 R CA 1.423 57.474 56.100 -0.082 0.000 0.976 467 R CB -0.356 29.922 30.300 -0.037 0.000 0.866 467 R HN 0.470 nan 8.270 nan 0.000 0.449 468 L N -0.552 120.538 121.223 -0.222 0.000 2.291 468 L HA -0.153 4.187 4.340 -0.002 0.000 0.214 468 L C 2.440 179.055 176.870 -0.426 0.000 1.120 468 L CA 0.407 55.035 54.840 -0.354 0.000 0.799 468 L CB -0.386 41.404 42.059 -0.448 0.000 0.925 468 L HN 0.325 nan 8.230 nan 0.000 0.446 469 C N 0.249 119.329 119.300 -0.367 0.000 2.398 469 C HA -0.240 4.220 4.460 -0.002 0.000 0.276 469 C C 2.909 177.788 174.990 -0.184 0.000 1.222 469 C CA 1.253 60.068 59.018 -0.339 0.000 1.746 469 C CB -0.704 26.934 27.740 -0.171 0.000 2.039 469 C HN 0.481 nan 8.230 nan 0.000 0.470 470 K N 0.495 120.808 120.400 -0.145 0.000 2.097 470 K HA -0.126 4.193 4.320 -0.002 0.000 0.205 470 K C 2.010 178.524 176.600 -0.142 0.000 1.050 470 K CA 1.190 57.421 56.287 -0.095 0.000 0.938 470 K CB -0.071 32.396 32.500 -0.055 0.000 0.718 470 K HN 0.446 nan 8.250 nan 0.000 0.442 471 E N 0.808 120.867 120.200 -0.234 0.000 2.106 471 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 471 E C 2.012 178.230 176.600 -0.635 0.000 0.984 471 E CA 0.919 57.133 56.400 -0.309 0.000 0.806 471 E CB -0.133 29.418 29.700 -0.248 0.000 0.750 471 E HN 0.443 nan 8.360 nan 0.000 0.458 472 I N 1.648 121.722 120.570 -0.826 0.000 2.567 472 I HA -0.200 3.969 4.170 -0.002 0.000 0.257 472 I C 1.889 177.978 176.117 -0.046 0.000 1.184 472 I CA 0.871 61.714 61.300 -0.760 0.000 1.451 472 I CB -0.191 37.487 38.000 -0.536 0.000 1.089 472 I HN -0.041 nan 8.210 nan 0.000 0.441 473 E N 0.855 121.030 120.200 -0.041 0.000 2.358 473 E HA 0.075 4.424 4.350 -0.002 0.000 0.195 473 E C 0.779 177.302 176.600 -0.128 0.000 1.010 473 E CA 0.404 56.801 56.400 -0.005 0.000 0.856 473 E CB 0.006 29.681 29.700 -0.041 0.000 0.795 473 E HN 0.459 nan 8.360 nan 0.000 0.504 474 L N 0.414 121.577 121.223 -0.100 0.000 2.350 474 L HA 0.215 4.554 4.340 -0.002 0.000 0.275 474 L C 1.323 178.173 176.870 -0.033 0.000 1.099 474 L CA -0.531 54.225 54.840 -0.140 0.000 0.808 474 L CB 0.377 42.287 42.059 -0.248 0.000 1.149 474 L HN -0.106 nan 8.230 nan 0.000 0.442 475 F N 0.957 120.955 119.950 0.079 0.000 2.161 475 F HA -0.228 4.299 4.527 -0.001 0.000 0.300 475 F C 2.482 178.400 175.800 0.197 0.000 1.089 475 F CA 1.266 59.352 58.000 0.143 0.000 1.282 475 F CB -0.198 38.871 39.000 0.116 0.000 1.010 475 F HN 0.668 nan 8.300 nan 0.000 0.485 476 H N -1.367 117.934 119.070 0.385 0.000 2.547 476 H HA -0.041 4.514 4.556 -0.002 0.000 0.266 476 H C 0.576 176.050 175.328 0.242 0.000 0.988 476 H CA -0.309 55.897 56.048 0.263 0.000 1.147 476 H CB -1.210 28.665 29.762 0.188 0.000 1.365 476 H HN 0.183 nan 8.280 nan 0.000 0.589 477 F N 3.594 123.420 119.950 -0.206 0.000 2.623 477 F HA 0.047 4.573 4.527 -0.001 0.000 0.383 477 F C -0.010 175.706 175.800 -0.140 0.000 1.077 477 F CA -0.242 57.634 58.000 -0.207 0.000 1.268 477 F CB 0.480 39.261 39.000 -0.366 0.000 1.053 477 F HN 0.115 nan 8.300 nan 0.000 0.571 478 D N 6.388 126.356 120.400 -0.720 0.000 2.381 478 D HA 0.166 4.805 4.640 -0.002 0.000 0.235 478 D C 0.935 176.728 176.300 -0.846 0.000 1.068 478 D CA -0.462 53.196 54.000 -0.570 0.000 0.832 478 D CB 0.532 41.176 40.800 -0.259 0.000 1.101 478 D HN 0.543 nan 8.370 nan 0.000 0.515 479 I N 1.272 121.457 120.570 -0.642 0.000 3.176 479 I HA 0.184 4.353 4.170 -0.002 0.000 0.275 479 I C 1.743 177.955 176.117 0.158 0.000 1.298 479 I CA 0.241 61.392 61.300 -0.248 0.000 1.445 479 I CB -0.187 37.626 38.000 -0.311 0.000 1.075 479 I HN 0.377 nan 8.210 nan 0.000 0.482 480 G N 3.031 111.799 108.800 -0.054 0.000 2.624 480 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.221 480 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.221 480 G C -0.545 174.352 174.900 -0.005 0.000 1.169 480 G CA 1.255 46.390 45.100 0.059 0.000 0.771 480 G HN 0.465 nan 8.290 nan 0.000 0.598 481 P HA 0.147 nan 4.420 nan 0.000 0.242 481 P C -0.131 176.666 177.300 -0.838 0.000 1.197 481 P CA 0.437 63.119 63.100 -0.696 0.000 0.765 481 P CB -0.119 30.986 31.700 -0.992 0.000 0.936 482 F N -1.304 118.682 119.950 0.061 0.000 2.761 482 F HA 0.314 4.840 4.527 -0.002 0.000 0.367 482 F C 1.657 177.227 175.800 -0.384 0.000 1.386 482 F CA -0.574 57.414 58.000 -0.019 0.000 1.177 482 F CB -0.060 39.021 39.000 0.136 0.000 1.092 482 F HN -0.156 nan 8.300 nan 0.000 0.517 483 E N 1.895 121.695 120.200 -0.666 0.000 2.086 483 E HA -0.325 4.024 4.350 -0.002 0.000 0.200 483 E C 1.876 177.875 176.600 -1.001 0.000 1.012 483 E CA 2.450 57.867 56.400 -1.638 0.000 0.812 483 E CB -0.032 28.970 29.700 -1.163 0.000 0.743 483 E HN 0.761 nan 8.360 nan 0.000 0.453 484 N N -0.596 117.830 118.700 -0.457 0.000 2.348 484 N HA -0.184 4.555 4.740 -0.002 0.000 0.185 484 N C 1.582 176.931 175.510 -0.268 0.000 1.019 484 N CA 1.439 54.330 53.050 -0.265 0.000 0.880 484 N CB -0.151 38.263 38.487 -0.122 0.000 0.965 484 N HN 0.238 nan 8.380 nan 0.000 0.437 485 M N -1.493 117.979 119.600 -0.213 0.000 2.495 485 M HA 0.142 4.621 4.480 -0.002 0.000 0.237 485 M C 0.633 176.924 176.300 -0.015 0.000 1.131 485 M CA -0.148 55.016 55.300 -0.228 0.000 1.032 485 M CB 0.027 32.702 32.600 0.125 0.000 1.513 485 M HN 0.163 nan 8.290 nan 0.000 0.488 486 W N 1.523 122.814 121.300 -0.015 0.000 2.318 486 W HA -0.081 4.578 4.660 -0.001 0.000 0.313 486 W C -0.679 175.894 176.519 0.091 0.000 1.221 486 W CA 1.321 58.674 57.345 0.014 0.000 1.266 486 W CB -2.548 26.893 29.460 -0.032 0.000 1.150 486 W HN 0.181 nan 8.180 nan 0.000 0.496 487 P HA -0.077 nan 4.420 nan 0.000 0.217 487 P C 1.905 179.337 177.300 0.219 0.000 1.150 487 P CA 2.733 66.072 63.100 0.399 0.000 0.832 487 P CB -0.457 31.401 31.700 0.263 0.000 0.787 488 G N -0.374 108.396 108.800 -0.050 0.000 2.408 488 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.217 488 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.217 488 G C 1.536 176.564 174.900 0.213 0.000 1.150 488 G CA 0.374 45.489 45.100 0.024 0.000 0.776 488 G HN 0.226 nan 8.290 nan 0.000 0.542 489 I N -0.487 120.189 120.570 0.178 0.000 2.226 489 I HA -0.105 4.064 4.170 -0.002 0.000 0.245 489 I C 2.374 178.585 176.117 0.157 0.000 1.100 489 I CA 0.817 62.216 61.300 0.165 0.000 1.374 489 I CB -0.184 37.922 38.000 0.177 0.000 1.057 489 I HN 0.177 nan 8.210 nan 0.000 0.413 490 F N 1.115 121.100 119.950 0.059 0.000 2.102 490 F HA -0.186 4.340 4.527 -0.001 0.000 0.298 490 F C 2.349 178.158 175.800 0.016 0.000 1.105 490 F CA 1.469 59.489 58.000 0.032 0.000 1.239 490 F CB -0.404 38.642 39.000 0.076 0.000 0.991 490 F HN -0.238 nan 8.300 nan 0.000 0.474 491 V N -0.282 119.657 119.914 0.042 0.000 2.287 491 V HA -0.354 3.766 4.120 -0.002 0.000 0.248 491 V C 2.122 178.006 176.094 -0.351 0.000 1.053 491 V CA 2.308 64.493 62.300 -0.192 0.000 1.027 491 V CB -1.194 30.585 31.823 -0.073 0.000 0.646 491 V HN 0.540 nan 8.190 nan 0.000 0.447 492 Y N 0.214 120.378 120.300 -0.227 0.000 2.128 492 Y HA -0.301 4.249 4.550 -0.002 0.000 0.284 492 Y C 2.510 178.245 175.900 -0.275 0.000 1.154 492 Y CA 2.140 60.129 58.100 -0.185 0.000 1.149 492 Y CB -0.244 38.151 38.460 -0.108 0.000 0.976 492 Y HN 0.159 nan 8.280 nan 0.000 0.505 493 M N -1.364 118.012 119.600 -0.374 0.000 2.117 493 M HA -0.230 4.249 4.480 -0.002 0.000 0.262 493 M C 2.015 178.090 176.300 -0.375 0.000 1.065 493 M CA 1.598 56.463 55.300 -0.725 0.000 1.114 493 M CB -0.567 31.508 32.600 -0.875 0.000 1.361 493 M HN 0.167 nan 8.290 nan 0.000 0.408 494 V N -0.205 119.448 119.914 -0.435 0.000 2.295 494 V HA -0.309 3.810 4.120 -0.002 0.000 0.246 494 V C 2.046 178.127 176.094 -0.022 0.000 1.049 494 V CA 2.023 64.187 62.300 -0.226 0.000 1.024 494 V CB -1.082 30.595 31.823 -0.243 0.000 0.648 494 V HN 0.503 nan 8.190 nan 0.000 0.447 495 H N -0.584 118.382 119.070 -0.172 0.000 2.387 495 H HA -0.097 4.458 4.556 -0.001 0.000 0.299 495 H C 2.577 177.793 175.328 -0.186 0.000 1.090 495 H CA 1.033 56.986 56.048 -0.158 0.000 1.332 495 H CB 0.138 29.807 29.762 -0.156 0.000 1.386 495 H HN 0.217 nan 8.280 nan 0.000 0.516 496 R N 0.078 120.492 120.500 -0.144 0.000 2.090 496 R HA -0.044 4.295 4.340 -0.002 0.000 0.228 496 R C 2.486 178.803 176.300 0.029 0.000 1.110 496 R CA 0.752 56.781 56.100 -0.119 0.000 0.973 496 R CB -0.617 29.578 30.300 -0.174 0.000 0.869 496 R HN 0.185 nan 8.270 nan 0.000 0.440 497 S N -0.524 115.252 115.700 0.127 0.000 2.406 497 S HA -0.046 4.423 4.470 -0.002 0.000 0.224 497 S C 1.670 176.351 174.600 0.135 0.000 1.030 497 S CA 0.762 59.062 58.200 0.167 0.000 0.958 497 S CB 0.119 63.440 63.200 0.202 0.000 0.811 497 S HN 0.447 nan 8.310 nan 0.000 0.489 498 C N 1.011 120.340 119.300 0.048 0.000 3.230 498 C HA 0.667 5.126 4.460 -0.002 0.000 0.300 498 C C 1.095 176.045 174.990 -0.068 0.000 1.292 498 C CA -0.350 58.655 59.018 -0.022 0.000 1.707 498 C CB -0.768 26.912 27.740 -0.100 0.000 2.181 498 C HN 0.773 nan 8.230 nan 0.000 0.655 499 G N 1.249 110.018 108.800 -0.052 0.000 2.697 499 G HA2 -0.068 3.892 3.960 -0.002 0.000 0.686 499 G HA3 -0.068 3.892 3.960 -0.002 0.000 0.686 499 G C 0.432 175.227 174.900 -0.175 0.000 1.179 499 G CA 0.064 45.103 45.100 -0.101 0.000 0.765 499 G HN 0.489 nan 8.290 nan 0.000 0.649 500 T N -1.781 112.595 114.554 -0.297 0.000 3.007 500 T HA 0.076 4.425 4.350 -0.002 0.000 0.270 500 T C 1.981 176.465 174.700 -0.359 0.000 1.107 500 T CA 2.143 63.874 62.100 -0.616 0.000 1.118 500 T CB 0.032 68.602 68.868 -0.497 0.000 0.889 500 T HN 0.911 nan 8.240 nan 0.000 0.506 501 S N -0.389 115.192 115.700 -0.198 0.000 2.554 501 S HA 0.182 4.651 4.470 -0.002 0.000 0.226 501 S C 1.898 176.429 174.600 -0.115 0.000 0.980 501 S CA -0.166 57.964 58.200 -0.117 0.000 0.939 501 S CB -0.343 62.805 63.200 -0.086 0.000 0.832 501 S HN 0.720 nan 8.310 nan 0.000 0.486 502 C N 1.400 120.585 119.300 -0.191 0.000 2.413 502 C HA 0.065 4.524 4.460 -0.002 0.000 0.276 502 C C 0.274 175.025 174.990 -0.397 0.000 1.236 502 C CA 0.800 59.597 59.018 -0.368 0.000 1.735 502 C CB -0.888 26.497 27.740 -0.592 0.000 2.031 502 C HN 0.382 nan 8.230 nan 0.000 0.474 503 F N 0.694 120.645 119.950 0.003 0.000 2.546 503 F HA 0.464 4.990 4.527 -0.002 0.000 0.320 503 F C 0.091 175.886 175.800 -0.007 0.000 1.076 503 F CA -1.130 56.856 58.000 -0.023 0.000 0.928 503 F CB 0.609 39.574 39.000 -0.057 0.000 1.189 503 F HN 0.077 nan 8.300 nan 0.000 0.465 504 E N 2.371 122.682 120.200 0.185 0.000 2.415 504 E HA 0.010 4.359 4.350 -0.002 0.000 0.260 504 E C 0.871 177.529 176.600 0.096 0.000 1.016 504 E CA -0.120 56.335 56.400 0.091 0.000 0.924 504 E CB 0.791 30.515 29.700 0.038 0.000 0.961 504 E HN 0.553 nan 8.360 nan 0.000 0.459 505 L N 4.571 125.862 121.223 0.114 0.000 2.043 505 L HA -0.274 4.065 4.340 -0.002 0.000 0.212 505 L C 2.094 179.015 176.870 0.084 0.000 1.075 505 L CA 2.066 56.995 54.840 0.148 0.000 0.752 505 L CB -0.363 41.798 42.059 0.169 0.000 0.891 505 L HN 0.687 nan 8.230 nan 0.000 0.432 506 E N -0.698 119.514 120.200 0.020 0.000 2.058 506 E HA -0.272 4.077 4.350 -0.002 0.000 0.194 506 E C 2.159 178.566 176.600 -0.323 0.000 0.997 506 E CA 1.555 57.875 56.400 -0.133 0.000 0.801 506 E CB -0.041 29.560 29.700 -0.165 0.000 0.746 506 E HN 0.528 nan 8.360 nan 0.000 0.450 507 K N 0.129 120.391 120.400 -0.229 0.000 2.057 507 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 507 K C 2.255 178.726 176.600 -0.215 0.000 1.050 507 K CA 0.988 57.118 56.287 -0.261 0.000 0.935 507 K CB -0.193 32.205 32.500 -0.169 0.000 0.715 507 K HN 0.133 nan 8.250 nan 0.000 0.439 508 L N 1.120 122.268 121.223 -0.125 0.000 2.046 508 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 508 L C 2.047 178.941 176.870 0.041 0.000 1.077 508 L CA 1.722 56.516 54.840 -0.077 0.000 0.747 508 L CB -0.488 41.588 42.059 0.029 0.000 0.896 508 L HN 0.177 nan 8.230 nan 0.000 0.432 509 C N -0.363 118.959 119.300 0.038 0.000 2.440 509 C HA -0.082 4.377 4.460 -0.002 0.000 0.278 509 C C 2.782 177.788 174.990 0.026 0.000 1.295 509 C CA 0.651 59.736 59.018 0.112 0.000 1.738 509 C CB -1.030 26.853 27.740 0.238 0.000 1.987 509 C HN 0.505 nan 8.230 nan 0.000 0.492 510 R N -0.243 120.104 120.500 -0.254 0.000 2.081 510 R HA -0.123 4.216 4.340 -0.002 0.000 0.235 510 R C 2.118 178.202 176.300 -0.360 0.000 1.131 510 R CA 1.613 57.403 56.100 -0.515 0.000 0.960 510 R CB -0.662 28.963 30.300 -1.125 0.000 0.856 510 R HN 0.573 nan 8.270 nan 0.000 0.436 511 F N 1.690 121.421 119.950 -0.364 0.000 2.069 511 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 511 F C 2.069 177.851 175.800 -0.031 0.000 1.113 511 F CA 1.494 59.426 58.000 -0.113 0.000 1.214 511 F CB -0.213 38.688 39.000 -0.165 0.000 0.978 511 F HN -0.122 nan 8.300 nan 0.000 0.474 512 I N -0.320 120.317 120.570 0.113 0.000 2.179 512 I HA -0.350 3.819 4.170 -0.002 0.000 0.242 512 I C 2.286 178.342 176.117 -0.103 0.000 1.088 512 I CA 1.154 62.492 61.300 0.064 0.000 1.357 512 I CB -0.443 37.704 38.000 0.245 0.000 1.051 512 I HN 0.179 nan 8.210 nan 0.000 0.409 513 M N -0.246 119.314 119.600 -0.067 0.000 2.296 513 M HA -0.113 4.366 4.480 -0.002 0.000 0.265 513 M C 2.440 178.641 176.300 -0.165 0.000 1.064 513 M CA 1.429 56.651 55.300 -0.131 0.000 1.109 513 M CB -1.301 31.299 32.600 0.000 0.000 1.396 513 M HN 0.109 nan 8.290 nan 0.000 0.430 514 S N 0.234 115.868 115.700 -0.110 0.000 2.387 514 S HA -0.031 4.438 4.470 -0.002 0.000 0.226 514 S C 2.175 176.648 174.600 -0.210 0.000 1.026 514 S CA 0.670 58.815 58.200 -0.092 0.000 0.972 514 S CB -0.122 63.119 63.200 0.068 0.000 0.814 514 S HN 0.243 nan 8.310 nan 0.000 0.477 515 V N 2.328 122.053 119.914 -0.317 0.000 2.295 515 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 515 V C 2.429 178.453 176.094 -0.117 0.000 1.049 515 V CA 1.897 64.042 62.300 -0.259 0.000 1.024 515 V CB -0.533 31.126 31.823 -0.273 0.000 0.648 515 V HN 0.461 nan 8.190 nan 0.000 0.447 516 K N 0.362 120.506 120.400 -0.427 0.000 2.074 516 K HA -0.281 4.038 4.320 -0.002 0.000 0.209 516 K C 2.231 178.634 176.600 -0.329 0.000 1.048 516 K CA 2.092 57.886 56.287 -0.823 0.000 0.926 516 K CB -0.217 31.359 32.500 -1.539 0.000 0.713 516 K HN 0.335 nan 8.250 nan 0.000 0.444 517 K N 0.145 120.392 120.400 -0.254 0.000 2.362 517 K HA -0.032 4.287 4.320 -0.002 0.000 0.200 517 K C 0.905 177.461 176.600 -0.074 0.000 1.046 517 K CA 0.877 57.081 56.287 -0.139 0.000 0.952 517 K CB 0.154 32.586 32.500 -0.113 0.000 0.753 517 K HN 0.237 nan 8.250 nan 0.000 0.466 518 N N -0.270 118.380 118.700 -0.083 0.000 2.230 518 N HA -0.005 4.734 4.740 -0.002 0.000 0.202 518 N C -0.889 174.541 175.510 -0.132 0.000 1.119 518 N CA 0.134 53.122 53.050 -0.103 0.000 0.851 518 N CB 0.489 38.879 38.487 -0.162 0.000 0.990 518 N HN 0.080 nan 8.380 nan 0.000 0.497 519 Y N 1.176 121.468 120.300 -0.014 0.000 2.334 519 Y HA 0.298 4.848 4.550 -0.002 0.000 0.328 519 Y C 0.957 176.885 175.900 0.047 0.000 1.130 519 Y CA -0.479 57.650 58.100 0.048 0.000 1.163 519 Y CB 1.096 39.626 38.460 0.117 0.000 1.207 519 Y HN -0.287 nan 8.280 nan 0.000 0.471 520 R N 1.626 122.254 120.500 0.215 0.000 2.607 520 R HA 0.435 4.774 4.340 -0.002 0.000 0.261 520 R C -0.279 176.107 176.300 0.144 0.000 1.051 520 R CA -1.055 55.133 56.100 0.147 0.000 1.110 520 R CB 0.770 31.148 30.300 0.130 0.000 1.158 520 R HN 0.606 nan 8.270 nan 0.000 0.543 521 R N 1.438 121.999 120.500 0.100 0.000 4.496 521 R HA 0.093 4.432 4.340 -0.002 0.000 0.211 521 R C 0.098 176.436 176.300 0.064 0.000 1.738 521 R CA -0.172 55.976 56.100 0.081 0.000 1.528 521 R CB -0.410 29.927 30.300 0.062 0.000 1.414 521 R HN 0.326 nan 8.270 nan 0.000 0.812 522 V N -2.214 117.738 119.914 0.064 0.000 2.973 522 V HA 0.371 4.491 4.120 -0.002 0.000 0.314 522 V C -1.827 174.260 176.094 -0.011 0.000 1.066 522 V CA -2.019 60.297 62.300 0.026 0.000 1.021 522 V CB 1.463 33.309 31.823 0.039 0.000 1.076 522 V HN 0.109 nan 8.190 nan 0.000 0.462 523 P HA -0.052 nan 4.420 nan 0.000 0.217 523 P C 0.671 177.931 177.300 -0.067 0.000 1.150 523 P CA 1.617 64.683 63.100 -0.057 0.000 0.832 523 P CB 0.046 31.693 31.700 -0.088 0.000 0.787 524 Y N -2.092 118.015 120.300 -0.321 0.000 2.736 524 Y HA 0.226 4.775 4.550 -0.002 0.000 0.272 524 Y C 0.639 176.187 175.900 -0.586 0.000 1.118 524 Y CA 0.186 57.990 58.100 -0.492 0.000 1.248 524 Y CB -0.309 37.713 38.460 -0.729 0.000 1.437 524 Y HN -0.153 nan 8.280 nan 0.000 0.481 525 H N 2.330 121.041 119.070 -0.599 0.000 2.970 525 H HA 0.216 4.771 4.556 -0.001 0.000 0.226 525 H C -0.612 174.578 175.328 -0.229 0.000 1.909 525 H CA -0.074 55.556 56.048 -0.696 0.000 1.388 525 H CB -0.815 28.398 29.762 -0.914 0.000 1.773 525 H HN 0.401 nan 8.280 nan 0.000 0.559 526 N N -1.414 117.182 118.700 -0.173 0.000 3.100 526 N HA -0.011 4.728 4.740 -0.002 0.000 0.344 526 N C 0.968 176.302 175.510 -0.294 0.000 1.413 526 N CA -1.129 51.913 53.050 -0.014 0.000 0.752 526 N CB 0.158 38.649 38.487 0.006 0.000 1.519 526 N HN 0.362 nan 8.380 nan 0.000 0.620 527 W N 0.334 121.397 121.300 -0.395 0.000 2.338 527 W HA -0.161 4.498 4.660 -0.002 0.000 0.304 527 W C 1.409 177.637 176.519 -0.484 0.000 1.212 527 W CA 1.675 58.702 57.345 -0.531 0.000 1.264 527 W CB 0.035 29.418 29.460 -0.128 0.000 1.142 527 W HN 0.677 nan 8.180 nan 0.000 0.512 528 K N -0.182 119.925 120.400 -0.489 0.000 2.063 528 K HA -0.333 3.986 4.320 -0.002 0.000 0.208 528 K C 2.107 178.204 176.600 -0.838 0.000 1.048 528 K CA 2.172 57.864 56.287 -0.991 0.000 0.928 528 K CB -0.779 31.370 32.500 -0.585 0.000 0.713 528 K HN 0.198 nan 8.250 nan 0.000 0.442 529 H N 0.078 118.737 119.070 -0.684 0.000 2.321 529 H HA -0.050 4.506 4.556 -0.001 0.000 0.300 529 H C 1.653 176.671 175.328 -0.516 0.000 1.087 529 H CA 2.121 57.800 56.048 -0.615 0.000 1.319 529 H CB -0.288 29.020 29.762 -0.756 0.000 1.379 529 H HN 0.325 nan 8.280 nan 0.000 0.501 530 A N 0.057 122.435 122.820 -0.736 0.000 1.883 530 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 530 A C 2.691 179.894 177.584 -0.635 0.000 1.186 530 A CA 1.994 53.638 52.037 -0.654 0.000 0.624 530 A CB -0.985 17.516 19.000 -0.831 0.000 0.822 530 A HN 0.350 nan 8.150 nan 0.000 0.444 531 V N -0.456 118.913 119.914 -0.908 0.000 2.548 531 V HA -0.180 3.939 4.120 -0.002 0.000 0.249 531 V C 2.666 178.484 176.094 -0.460 0.000 1.055 531 V CA 2.271 64.126 62.300 -0.742 0.000 1.065 531 V CB -1.219 29.980 31.823 -1.041 0.000 0.681 531 V HN 0.596 nan 8.190 nan 0.000 0.462 532 T N 0.214 114.446 114.554 -0.537 0.000 2.746 532 T HA -0.157 4.193 4.350 -0.002 0.000 0.267 532 T C 1.972 176.567 174.700 -0.174 0.000 1.039 532 T CA 1.680 63.588 62.100 -0.321 0.000 1.142 532 T CB -0.186 68.473 68.868 -0.347 0.000 0.866 532 T HN 0.296 nan 8.240 nan 0.000 0.444 533 V N 1.649 121.383 119.914 -0.300 0.000 2.358 533 V HA -0.130 3.989 4.120 -0.002 0.000 0.246 533 V C 2.878 178.907 176.094 -0.109 0.000 1.047 533 V CA 1.594 63.752 62.300 -0.236 0.000 1.035 533 V CB -1.189 30.387 31.823 -0.413 0.000 0.658 533 V HN 0.516 nan 8.190 nan 0.000 0.452 534 A N -0.518 122.259 122.820 -0.072 0.000 1.933 534 A HA -0.299 4.020 4.320 -0.002 0.000 0.218 534 A C 2.266 179.931 177.584 0.134 0.000 1.175 534 A CA 2.003 54.096 52.037 0.092 0.000 0.628 534 A CB -0.900 18.233 19.000 0.220 0.000 0.814 534 A HN 0.728 nan 8.150 nan 0.000 0.444 535 H N -0.850 118.253 119.070 0.056 0.000 2.387 535 H HA -0.166 4.390 4.556 -0.002 0.000 0.299 535 H C 2.219 177.647 175.328 0.167 0.000 1.090 535 H CA 1.906 58.029 56.048 0.125 0.000 1.332 535 H CB -0.500 29.331 29.762 0.115 0.000 1.386 535 H HN 0.496 nan 8.280 nan 0.000 0.516 536 C N 0.849 120.128 119.300 -0.035 0.000 2.429 536 C HA -0.140 4.319 4.460 -0.002 0.000 0.277 536 C C 2.948 177.928 174.990 -0.017 0.000 1.262 536 C CA 1.244 60.257 59.018 -0.009 0.000 1.733 536 C CB -1.142 26.658 27.740 0.100 0.000 2.010 536 C HN 0.661 nan 8.230 nan 0.000 0.483 537 M N -0.183 119.410 119.600 -0.011 0.000 2.117 537 M HA -0.105 4.374 4.480 -0.002 0.000 0.262 537 M C 1.904 178.188 176.300 -0.027 0.000 1.065 537 M CA 1.951 57.240 55.300 -0.019 0.000 1.114 537 M CB -1.309 31.286 32.600 -0.009 0.000 1.361 537 M HN 0.601 nan 8.290 nan 0.000 0.408 538 Y N 0.538 120.753 120.300 -0.141 0.000 2.128 538 Y HA -0.167 4.382 4.550 -0.002 0.000 0.284 538 Y C 2.147 177.923 175.900 -0.206 0.000 1.154 538 Y CA 2.305 60.311 58.100 -0.155 0.000 1.149 538 Y CB -0.893 37.474 38.460 -0.154 0.000 0.976 538 Y HN 0.296 nan 8.280 nan 0.000 0.505 539 A N 0.341 122.943 122.820 -0.364 0.000 1.933 539 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 539 A C 2.334 179.701 177.584 -0.362 0.000 1.175 539 A CA 1.897 53.596 52.037 -0.563 0.000 0.628 539 A CB -1.103 17.483 19.000 -0.691 0.000 0.814 539 A HN 0.591 nan 8.150 nan 0.000 0.444 540 I N -0.415 120.141 120.570 -0.024 0.000 2.179 540 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 540 I C 2.390 178.506 176.117 -0.002 0.000 1.088 540 I CA 1.128 62.508 61.300 0.133 0.000 1.357 540 I CB -0.362 37.699 38.000 0.100 0.000 1.051 540 I HN 0.294 nan 8.210 nan 0.000 0.409 541 L N -0.061 121.092 121.223 -0.118 0.000 2.046 541 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 541 L C 2.764 179.608 176.870 -0.045 0.000 1.077 541 L CA 1.190 55.971 54.840 -0.098 0.000 0.747 541 L CB -0.700 41.274 42.059 -0.142 0.000 0.896 541 L HN 0.315 nan 8.230 nan 0.000 0.432 542 Q N -0.021 119.636 119.800 -0.239 0.000 2.135 542 Q HA -0.176 4.163 4.340 -0.002 0.000 0.204 542 Q C 1.805 177.744 176.000 -0.102 0.000 0.981 542 Q CA 1.265 56.923 55.803 -0.241 0.000 0.856 542 Q CB -0.402 28.013 28.738 -0.538 0.000 0.902 542 Q HN 0.578 nan 8.270 nan 0.000 0.425 543 N N 0.556 119.207 118.700 -0.081 0.000 2.467 543 N HA -0.019 4.721 4.740 -0.002 0.000 0.184 543 N C 0.203 175.773 175.510 0.100 0.000 1.106 543 N CA 0.362 53.423 53.050 0.018 0.000 0.892 543 N CB 0.271 38.809 38.487 0.084 0.000 0.969 543 N HN 0.273 nan 8.380 nan 0.000 0.454 544 N N -0.350 118.437 118.700 0.145 0.000 2.466 544 N HA -0.013 4.726 4.740 -0.002 0.000 0.272 544 N C 0.738 176.392 175.510 0.239 0.000 1.455 544 N CA -0.196 52.972 53.050 0.197 0.000 0.875 544 N CB 0.469 39.144 38.487 0.314 0.000 1.372 544 N HN 0.270 nan 8.380 nan 0.000 0.492 545 H N 2.162 121.285 119.070 0.088 0.000 2.260 545 H HA -0.164 4.392 4.556 -0.001 0.000 0.288 545 H C 1.408 176.789 175.328 0.087 0.000 1.094 545 H CA 2.777 58.873 56.048 0.080 0.000 1.197 545 H CB 0.292 30.055 29.762 0.003 0.000 1.346 545 H HN 0.261 nan 8.280 nan 0.000 0.486 546 T N -0.954 113.665 114.554 0.108 0.000 3.160 546 T HA -0.033 4.316 4.350 -0.002 0.000 0.257 546 T C 1.916 176.554 174.700 -0.103 0.000 1.147 546 T CA 0.567 62.672 62.100 0.009 0.000 1.064 546 T CB -0.268 68.629 68.868 0.049 0.000 0.949 546 T HN 0.110 nan 8.240 nan 0.000 0.526 547 L N -0.313 120.796 121.223 -0.189 0.000 2.341 547 L HA 0.461 4.800 4.340 -0.002 0.000 0.214 547 L C -0.323 176.093 176.870 -0.756 0.000 1.115 547 L CA 0.538 55.092 54.840 -0.477 0.000 0.820 547 L CB -0.261 41.414 42.059 -0.640 0.000 0.944 547 L HN 0.257 nan 8.230 nan 0.000 0.452 548 F N -0.843 119.053 119.950 -0.090 0.000 2.508 548 F HA 0.431 4.957 4.527 -0.002 0.000 0.325 548 F C 0.954 176.677 175.800 -0.129 0.000 1.090 548 F CA -0.929 57.013 58.000 -0.098 0.000 0.945 548 F CB 0.994 39.934 39.000 -0.101 0.000 1.156 548 F HN -0.198 nan 8.300 nan 0.000 0.463 549 T N -2.182 112.413 114.554 0.068 0.000 2.813 549 T HA 0.093 4.442 4.350 -0.002 0.000 0.297 549 T C 0.759 175.458 174.700 -0.002 0.000 1.036 549 T CA -0.664 61.440 62.100 0.008 0.000 1.044 549 T CB 0.790 69.665 68.868 0.011 0.000 0.993 549 T HN 0.514 nan 8.240 nan 0.000 0.535 550 D N 0.095 120.482 120.400 -0.021 0.000 2.123 550 D HA -0.083 4.556 4.640 -0.002 0.000 0.196 550 D C 1.923 178.222 176.300 -0.002 0.000 0.992 550 D CA 0.742 54.727 54.000 -0.025 0.000 0.833 550 D CB -0.326 40.460 40.800 -0.023 0.000 0.954 550 D HN 0.365 nan 8.370 nan 0.000 0.455 551 L N 1.280 122.508 121.223 0.008 0.000 2.046 551 L HA -0.153 4.187 4.340 -0.002 0.000 0.208 551 L C 2.025 178.911 176.870 0.025 0.000 1.077 551 L CA 1.707 56.557 54.840 0.017 0.000 0.747 551 L CB -0.411 41.648 42.059 0.000 0.000 0.896 551 L HN -0.013 nan 8.230 nan 0.000 0.432 552 E N -1.120 119.100 120.200 0.035 0.000 2.072 552 E HA -0.197 4.152 4.350 -0.002 0.000 0.191 552 E C 2.280 178.896 176.600 0.026 0.000 0.985 552 E CA 1.013 57.441 56.400 0.046 0.000 0.801 552 E CB -0.111 29.662 29.700 0.122 0.000 0.750 552 E HN 0.452 nan 8.360 nan 0.000 0.452 553 R N 1.126 121.638 120.500 0.019 0.000 2.081 553 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 553 R C 2.484 178.828 176.300 0.073 0.000 1.131 553 R CA 1.643 57.742 56.100 -0.003 0.000 0.960 553 R CB -0.318 29.960 30.300 -0.036 0.000 0.856 553 R HN 0.182 nan 8.270 nan 0.000 0.436 554 K N 0.009 120.477 120.400 0.114 0.000 2.097 554 K HA -0.024 4.295 4.320 -0.002 0.000 0.205 554 K C 2.112 178.935 176.600 0.372 0.000 1.050 554 K CA 1.602 58.045 56.287 0.261 0.000 0.938 554 K CB -0.324 32.325 32.500 0.249 0.000 0.718 554 K HN 0.134 nan 8.250 nan 0.000 0.442 555 G N 1.946 110.885 108.800 0.231 0.000 2.408 555 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.217 555 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.217 555 G C 1.564 176.565 174.900 0.169 0.000 1.150 555 G CA 0.568 45.770 45.100 0.170 0.000 0.776 555 G HN 0.164 nan 8.290 nan 0.000 0.542 556 L N -0.178 121.108 121.223 0.105 0.000 2.109 556 L HA 0.090 4.429 4.340 -0.002 0.000 0.207 556 L C 2.850 179.802 176.870 0.136 0.000 1.086 556 L CA 0.331 55.211 54.840 0.068 0.000 0.760 556 L CB -0.326 41.706 42.059 -0.044 0.000 0.910 556 L HN 0.178 nan 8.230 nan 0.000 0.437 557 L N -0.595 120.745 121.223 0.196 0.000 2.056 557 L HA -0.219 4.120 4.340 -0.002 0.000 0.207 557 L C 2.528 179.683 176.870 0.475 0.000 1.078 557 L CA 0.910 55.934 54.840 0.307 0.000 0.749 557 L CB -0.343 41.863 42.059 0.245 0.000 0.901 557 L HN 0.221 nan 8.230 nan 0.000 0.433 558 I N 0.138 120.983 120.570 0.458 0.000 2.252 558 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 558 I C 2.841 179.167 176.117 0.347 0.000 1.102 558 I CA 1.498 63.069 61.300 0.453 0.000 1.385 558 I CB -1.370 36.880 38.000 0.417 0.000 1.064 558 I HN 0.176 nan 8.210 nan 0.000 0.414 559 A N 0.129 123.119 122.820 0.284 0.000 1.908 559 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 559 A C 2.589 180.305 177.584 0.218 0.000 1.181 559 A CA 1.973 54.152 52.037 0.237 0.000 0.627 559 A CB -1.167 17.931 19.000 0.164 0.000 0.818 559 A HN 0.503 nan 8.150 nan 0.000 0.445 560 C N -1.596 117.802 119.300 0.164 0.000 2.446 560 C HA -0.034 4.425 4.460 -0.002 0.000 0.277 560 C C 2.518 177.619 174.990 0.185 0.000 1.275 560 C CA 1.070 60.142 59.018 0.091 0.000 1.727 560 C CB -1.396 26.356 27.740 0.021 0.000 2.010 560 C HN 0.668 nan 8.230 nan 0.000 0.486 561 L N 0.321 121.612 121.223 0.113 0.000 2.131 561 L HA -0.091 4.248 4.340 -0.002 0.000 0.210 561 L C 1.965 178.946 176.870 0.185 0.000 1.092 561 L CA 1.946 56.761 54.840 -0.042 0.000 0.759 561 L CB -0.402 41.419 42.059 -0.396 0.000 0.903 561 L HN 0.410 nan 8.230 nan 0.000 0.435 562 C N -0.587 118.861 119.300 0.246 0.000 2.906 562 C HA 0.136 4.595 4.460 -0.002 0.000 0.274 562 C C 2.340 177.430 174.990 0.167 0.000 1.257 562 C CA -0.005 59.146 59.018 0.222 0.000 1.695 562 C CB -1.540 26.326 27.740 0.209 0.000 1.958 562 C HN 0.666 nan 8.230 nan 0.000 0.619 563 H N -0.030 119.107 119.070 0.113 0.000 2.518 563 H HA -0.055 4.500 4.556 -0.002 0.000 0.289 563 H C 0.049 175.270 175.328 -0.179 0.000 1.051 563 H CA 1.339 57.417 56.048 0.051 0.000 1.280 563 H CB -0.194 29.608 29.762 0.066 0.000 1.380 563 H HN 0.337 nan 8.280 nan 0.000 0.566 564 D N 0.755 120.733 120.400 -0.702 0.000 2.623 564 D HA 0.204 4.843 4.640 -0.002 0.000 0.252 564 D C 0.153 176.052 176.300 -0.669 0.000 1.294 564 D CA -0.363 53.061 54.000 -0.961 0.000 0.824 564 D CB 0.356 40.930 40.800 -0.377 0.000 1.070 564 D HN 0.237 nan 8.370 nan 0.000 0.487 565 L N 1.236 122.088 121.223 -0.619 0.000 2.601 565 L HA -0.094 4.245 4.340 -0.002 0.000 0.277 565 L C 0.843 177.577 176.870 -0.226 0.000 1.219 565 L CA 0.677 55.095 54.840 -0.704 0.000 0.915 565 L CB 0.182 42.003 42.059 -0.398 0.000 1.160 565 L HN 0.105 nan 8.230 nan 0.000 0.494 566 D N 1.007 121.225 120.400 -0.304 0.000 2.945 566 D HA -0.259 4.380 4.640 -0.002 0.000 0.225 566 D C 0.301 176.700 176.300 0.165 0.000 1.158 566 D CA 0.676 54.672 54.000 -0.006 0.000 0.805 566 D CB -0.897 39.939 40.800 0.061 0.000 1.098 566 D HN 0.513 nan 8.370 nan 0.000 0.426 567 H N 0.212 119.346 119.070 0.107 0.000 2.848 567 H HA 0.259 4.814 4.556 -0.002 0.000 0.341 567 H C 1.094 176.491 175.328 0.115 0.000 1.060 567 H CA 0.560 56.710 56.048 0.169 0.000 1.444 567 H CB 0.727 30.549 29.762 0.099 0.000 1.446 567 H HN 0.102 nan 8.280 nan 0.000 0.583 568 R N 1.996 122.601 120.500 0.175 0.000 2.397 568 R HA 0.184 4.523 4.340 -0.002 0.000 0.241 568 R C 1.328 177.782 176.300 0.257 0.000 0.914 568 R CA 0.494 56.734 56.100 0.233 0.000 1.071 568 R CB 0.489 30.913 30.300 0.206 0.000 1.116 568 R HN 0.926 nan 8.270 nan 0.000 0.524 569 G N -0.338 108.690 108.800 0.381 0.000 2.157 569 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.239 569 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.239 569 G C -0.236 174.453 174.900 -0.352 0.000 0.982 569 G CA -0.428 44.678 45.100 0.011 0.000 0.650 569 G HN 0.212 nan 8.290 nan 0.000 0.527 570 F N 1.764 121.756 119.950 0.070 0.000 2.495 570 F HA 0.673 5.199 4.527 -0.002 0.000 0.327 570 F C 0.970 176.799 175.800 0.048 0.000 1.103 570 F CA -0.315 57.660 58.000 -0.042 0.000 0.949 570 F CB 1.972 40.832 39.000 -0.233 0.000 1.142 570 F HN 0.247 nan 8.300 nan 0.000 0.457 571 S N 1.314 117.187 115.700 0.288 0.000 2.624 571 S HA 0.184 4.654 4.470 -0.002 0.000 0.263 571 S C 0.850 175.585 174.600 0.224 0.000 1.287 571 S CA -0.718 57.634 58.200 0.253 0.000 0.990 571 S CB 0.756 64.114 63.200 0.262 0.000 0.950 571 S HN 0.623 nan 8.310 nan 0.000 0.561 572 N N 1.205 120.001 118.700 0.160 0.000 2.223 572 N HA -0.061 4.678 4.740 -0.002 0.000 0.185 572 N C 1.816 177.406 175.510 0.133 0.000 1.016 572 N CA 1.278 54.401 53.050 0.121 0.000 0.863 572 N CB -0.863 37.684 38.487 0.101 0.000 0.983 572 N HN 0.637 nan 8.380 nan 0.000 0.429 573 S N 0.089 115.880 115.700 0.151 0.000 2.368 573 S HA -0.150 4.319 4.470 -0.002 0.000 0.225 573 S C 1.762 176.444 174.600 0.136 0.000 1.030 573 S CA 0.756 59.025 58.200 0.115 0.000 0.999 573 S CB -0.354 62.914 63.200 0.114 0.000 0.844 573 S HN 0.469 nan 8.310 nan 0.000 0.459 574 Y N 2.044 122.433 120.300 0.148 0.000 2.163 574 Y HA -0.043 4.506 4.550 -0.001 0.000 0.288 574 Y C 1.938 177.962 175.900 0.206 0.000 1.136 574 Y CA 1.294 59.548 58.100 0.257 0.000 1.147 574 Y CB -0.322 38.384 38.460 0.410 0.000 0.987 574 Y HN 0.123 nan 8.280 nan 0.000 0.509 575 L N -0.124 121.288 121.223 0.315 0.000 2.083 575 L HA -0.274 4.065 4.340 -0.002 0.000 0.209 575 L C 2.402 179.315 176.870 0.071 0.000 1.083 575 L CA 1.691 56.638 54.840 0.179 0.000 0.752 575 L CB -0.590 41.521 42.059 0.086 0.000 0.899 575 L HN 0.335 nan 8.230 nan 0.000 0.433 576 Q N -0.242 119.571 119.800 0.021 0.000 2.137 576 Q HA -0.145 4.194 4.340 -0.002 0.000 0.198 576 Q C 2.199 178.110 176.000 -0.148 0.000 0.960 576 Q CA 0.987 56.770 55.803 -0.034 0.000 0.847 576 Q CB 0.079 28.809 28.738 -0.014 0.000 0.915 576 Q HN 0.441 nan 8.270 nan 0.000 0.448 577 K N 0.093 120.320 120.400 -0.289 0.000 2.097 577 K HA -0.089 4.230 4.320 -0.002 0.000 0.206 577 K C 0.923 177.058 176.600 -0.776 0.000 1.049 577 K CA 1.039 56.970 56.287 -0.594 0.000 0.933 577 K CB 0.078 32.039 32.500 -0.898 0.000 0.717 577 K HN 0.135 nan 8.250 nan 0.000 0.442 578 F N 1.269 121.088 119.950 -0.218 0.000 2.668 578 F HA 0.119 4.646 4.527 -0.001 0.000 0.297 578 F C -0.417 175.312 175.800 -0.120 0.000 1.124 578 F CA -0.515 57.356 58.000 -0.215 0.000 1.353 578 F CB 0.197 38.959 39.000 -0.396 0.000 0.992 578 F HN -0.064 nan 8.300 nan 0.000 0.524 579 D N 0.575 120.973 120.400 -0.003 0.000 2.686 579 D HA -0.279 4.360 4.640 -0.002 0.000 0.235 579 D C 0.305 176.625 176.300 0.034 0.000 1.160 579 D CA 0.644 54.649 54.000 0.008 0.000 0.645 579 D CB -1.482 39.309 40.800 -0.014 0.000 1.039 579 D HN 0.426 nan 8.370 nan 0.000 0.423 580 H N -0.290 118.773 119.070 -0.011 0.000 2.790 580 H HA 0.048 4.603 4.556 -0.002 0.000 0.358 580 H C -1.396 173.906 175.328 -0.044 0.000 1.103 580 H CA -0.821 55.215 56.048 -0.020 0.000 1.426 580 H CB 1.023 30.784 29.762 -0.002 0.000 1.424 580 H HN -0.102 nan 8.280 nan 0.000 0.599 581 P HA -0.160 nan 4.420 nan 0.000 0.216 581 P C 1.824 179.121 177.300 -0.004 0.000 1.150 581 P CA 1.163 64.164 63.100 -0.165 0.000 0.843 581 P CB 0.165 31.701 31.700 -0.272 0.000 0.787 582 L N -1.353 120.026 121.223 0.260 0.000 2.131 582 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 582 L C 2.369 179.291 176.870 0.088 0.000 1.092 582 L CA 1.458 56.377 54.840 0.131 0.000 0.759 582 L CB -0.994 41.127 42.059 0.104 0.000 0.903 582 L HN -0.024 nan 8.230 nan 0.000 0.435 583 A N -0.316 122.568 122.820 0.107 0.000 2.015 583 A HA -0.039 4.280 4.320 -0.002 0.000 0.219 583 A C 2.468 180.066 177.584 0.023 0.000 1.163 583 A CA 1.405 53.486 52.037 0.073 0.000 0.646 583 A CB -0.426 18.612 19.000 0.064 0.000 0.806 583 A HN 0.393 nan 8.150 nan 0.000 0.448 584 A N -0.687 122.121 122.820 -0.019 0.000 1.930 584 A HA 0.131 4.450 4.320 -0.002 0.000 0.215 584 A C 2.040 179.566 177.584 -0.095 0.000 1.176 584 A CA 1.458 53.465 52.037 -0.051 0.000 0.632 584 A CB -0.428 18.533 19.000 -0.064 0.000 0.819 584 A HN 0.562 nan 8.150 nan 0.000 0.445 585 L N -1.824 119.282 121.223 -0.194 0.000 2.095 585 L HA 0.087 4.426 4.340 -0.002 0.000 0.204 585 L C -0.288 176.348 176.870 -0.389 0.000 1.080 585 L CA 1.309 55.911 54.840 -0.397 0.000 0.759 585 L CB -0.267 41.366 42.059 -0.711 0.000 0.914 585 L HN 0.374 nan 8.230 nan 0.000 0.439 586 Y N -0.424 119.893 120.300 0.027 0.000 2.686 586 Y HA 0.291 4.840 4.550 -0.002 0.000 0.331 586 Y C 1.594 177.507 175.900 0.022 0.000 0.996 586 Y CA -0.528 57.590 58.100 0.030 0.000 1.293 586 Y CB 0.411 38.892 38.460 0.035 0.000 1.092 586 Y HN 0.095 nan 8.280 nan 0.000 0.524 587 S N 0.379 116.163 115.700 0.141 0.000 2.383 587 S HA -0.101 4.368 4.470 -0.002 0.000 0.229 587 S C 0.886 175.536 174.600 0.083 0.000 1.030 587 S CA 1.477 59.728 58.200 0.084 0.000 1.002 587 S CB -0.426 62.808 63.200 0.056 0.000 0.829 587 S HN 0.647 nan 8.310 nan 0.000 0.467 588 T N -2.904 111.706 114.554 0.095 0.000 2.901 588 T HA 0.638 4.987 4.350 -0.002 0.000 0.293 588 T C -0.047 174.697 174.700 0.074 0.000 1.084 588 T CA -0.156 61.989 62.100 0.075 0.000 1.008 588 T CB 1.425 70.328 68.868 0.058 0.000 1.170 588 T HN 0.333 nan 8.240 nan 0.000 0.509 589 S N 0.692 116.430 115.700 0.063 0.000 3.491 589 S HA -0.203 4.267 4.470 -0.002 0.000 0.371 589 S C 1.409 176.020 174.600 0.017 0.000 0.980 589 S CA 0.894 59.122 58.200 0.048 0.000 1.204 589 S CB -2.205 61.015 63.200 0.034 0.000 0.915 589 S HN 0.937 nan 8.310 nan 0.000 0.482 590 T N 1.704 116.286 114.554 0.047 0.000 2.580 590 T HA -0.188 4.161 4.350 -0.002 0.000 0.265 590 T C 1.993 176.660 174.700 -0.055 0.000 1.063 590 T CA 1.677 63.815 62.100 0.064 0.000 1.170 590 T CB -0.200 68.722 68.868 0.090 0.000 0.863 590 T HN 0.414 nan 8.240 nan 0.000 0.418 591 M N 0.849 120.383 119.600 -0.109 0.000 2.159 591 M HA -0.023 4.456 4.480 -0.002 0.000 0.263 591 M C 2.173 178.158 176.300 -0.525 0.000 1.063 591 M CA 1.429 56.535 55.300 -0.323 0.000 1.110 591 M CB -1.191 31.238 32.600 -0.285 0.000 1.374 591 M HN 0.231 nan 8.290 nan 0.000 0.411 592 E N 0.076 120.177 120.200 -0.164 0.000 2.106 592 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 592 E C 2.073 178.616 176.600 -0.096 0.000 0.984 592 E CA 1.003 57.414 56.400 0.019 0.000 0.806 592 E CB -0.302 29.466 29.700 0.114 0.000 0.750 592 E HN 0.551 nan 8.360 nan 0.000 0.458 593 Q N -0.575 119.067 119.800 -0.264 0.000 2.124 593 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 593 Q C 1.996 177.640 176.000 -0.592 0.000 0.977 593 Q CA 1.482 57.005 55.803 -0.468 0.000 0.850 593 Q CB -0.215 28.022 28.738 -0.835 0.000 0.901 593 Q HN 0.417 nan 8.270 nan 0.000 0.429 594 H N 0.415 119.065 119.070 -0.700 0.000 2.353 594 H HA -0.130 4.426 4.556 -0.001 0.000 0.300 594 H C 1.821 177.027 175.328 -0.204 0.000 1.090 594 H CA 1.784 57.606 56.048 -0.377 0.000 1.327 594 H CB 0.037 29.641 29.762 -0.263 0.000 1.383 594 H HN 0.292 nan 8.280 nan 0.000 0.508 595 H N -1.102 117.888 119.070 -0.134 0.000 2.387 595 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 595 H C 2.082 177.358 175.328 -0.087 0.000 1.099 595 H CA 1.402 57.362 56.048 -0.146 0.000 1.315 595 H CB -0.848 28.904 29.762 -0.016 0.000 1.380 595 H HN 0.422 nan 8.280 nan 0.000 0.513 596 F N 1.325 121.255 119.950 -0.034 0.000 2.146 596 F HA -0.156 4.370 4.527 -0.002 0.000 0.298 596 F C 2.743 178.514 175.800 -0.048 0.000 1.096 596 F CA 1.300 59.287 58.000 -0.022 0.000 1.275 596 F CB -0.402 38.578 39.000 -0.034 0.000 1.008 596 F HN 0.013 nan 8.300 nan 0.000 0.480 597 S N -0.313 115.253 115.700 -0.225 0.000 2.368 597 S HA -0.209 4.260 4.470 -0.002 0.000 0.225 597 S C 2.063 176.496 174.600 -0.280 0.000 1.030 597 S CA 1.371 59.422 58.200 -0.248 0.000 0.999 597 S CB -0.382 62.804 63.200 -0.023 0.000 0.844 597 S HN 0.508 nan 8.310 nan 0.000 0.459 598 Q N 0.312 119.923 119.800 -0.316 0.000 2.124 598 Q HA -0.073 4.266 4.340 -0.002 0.000 0.202 598 Q C 2.346 178.224 176.000 -0.203 0.000 0.977 598 Q CA 1.796 57.433 55.803 -0.276 0.000 0.850 598 Q CB -1.147 27.386 28.738 -0.343 0.000 0.901 598 Q HN 0.581 nan 8.270 nan 0.000 0.429 599 T N 1.017 115.455 114.554 -0.193 0.000 2.708 599 T HA -0.096 4.253 4.350 -0.002 0.000 0.266 599 T C 2.112 176.757 174.700 -0.092 0.000 1.037 599 T CA 1.395 63.443 62.100 -0.087 0.000 1.146 599 T CB -0.259 68.604 68.868 -0.009 0.000 0.865 599 T HN 0.044 nan 8.240 nan 0.000 0.435 600 V N 1.538 121.273 119.914 -0.298 0.000 2.407 600 V HA -0.157 3.962 4.120 -0.002 0.000 0.248 600 V C 2.683 178.729 176.094 -0.080 0.000 1.055 600 V CA 1.699 63.876 62.300 -0.207 0.000 1.049 600 V CB -0.774 30.837 31.823 -0.353 0.000 0.662 600 V HN 0.437 nan 8.190 nan 0.000 0.455 601 S N -0.158 115.476 115.700 -0.109 0.000 2.399 601 S HA -0.078 4.391 4.470 -0.002 0.000 0.231 601 S C 1.854 176.410 174.600 -0.073 0.000 1.022 601 S CA 1.447 59.603 58.200 -0.074 0.000 0.983 601 S CB -0.275 62.876 63.200 -0.081 0.000 0.803 601 S HN 0.522 nan 8.310 nan 0.000 0.480 602 I N 1.094 121.621 120.570 -0.072 0.000 2.353 602 I HA -0.125 4.045 4.170 -0.002 0.000 0.248 602 I C 1.918 178.072 176.117 0.061 0.000 1.119 602 I CA 0.971 62.218 61.300 -0.089 0.000 1.417 602 I CB -0.351 37.544 38.000 -0.176 0.000 1.078 602 I HN 0.235 nan 8.210 nan 0.000 0.421 603 L N 0.195 121.535 121.223 0.196 0.000 2.191 603 L HA -0.223 4.116 4.340 -0.002 0.000 0.212 603 L C 2.352 179.306 176.870 0.141 0.000 1.103 603 L CA 1.311 56.300 54.840 0.249 0.000 0.769 603 L CB -0.471 41.739 42.059 0.251 0.000 0.908 603 L HN 0.333 nan 8.230 nan 0.000 0.438 604 Q N -0.244 119.593 119.800 0.062 0.000 2.472 604 Q HA 0.059 4.398 4.340 -0.002 0.000 0.208 604 Q C 0.368 176.352 176.000 -0.026 0.000 0.958 604 Q CA 0.099 55.918 55.803 0.027 0.000 0.932 604 Q CB 0.130 28.875 28.738 0.012 0.000 1.007 604 Q HN 0.472 nan 8.270 nan 0.000 0.508 605 L N 1.721 122.878 121.223 -0.111 0.000 2.426 605 L HA 0.051 4.390 4.340 -0.002 0.000 0.271 605 L C 0.670 177.502 176.870 -0.064 0.000 1.169 605 L CA -0.227 54.473 54.840 -0.234 0.000 0.836 605 L CB 0.289 41.908 42.059 -0.733 0.000 1.112 605 L HN 0.170 nan 8.230 nan 0.000 0.465 606 E N 2.050 122.242 120.200 -0.013 0.000 2.558 606 E HA -0.001 4.348 4.350 -0.002 0.000 0.255 606 E C 1.049 177.747 176.600 0.164 0.000 0.968 606 E CA 0.765 57.201 56.400 0.060 0.000 0.939 606 E CB 0.266 29.989 29.700 0.038 0.000 0.921 606 E HN 0.802 nan 8.360 nan 0.000 0.477 607 G N 4.368 113.222 108.800 0.089 0.000 2.155 607 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.257 607 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.257 607 G C 0.324 175.214 174.900 -0.017 0.000 0.983 607 G CA 0.793 45.897 45.100 0.006 0.000 0.676 607 G HN 0.788 nan 8.290 nan 0.000 0.528 608 H N -0.670 118.367 119.070 -0.056 0.000 2.652 608 H HA 0.228 4.783 4.556 -0.001 0.000 0.274 608 H C 1.196 176.531 175.328 0.012 0.000 1.021 608 H CA 0.078 56.126 56.048 -0.000 0.000 1.187 608 H CB 0.423 30.224 29.762 0.065 0.000 1.505 608 H HN 0.276 nan 8.280 nan 0.000 0.530 609 N N 2.157 120.916 118.700 0.099 0.000 2.605 609 N HA -0.013 4.726 4.740 -0.002 0.000 0.258 609 N C 1.242 176.708 175.510 -0.073 0.000 1.156 609 N CA -0.075 53.006 53.050 0.052 0.000 1.008 609 N CB -0.057 38.506 38.487 0.127 0.000 1.354 609 N HN 0.502 nan 8.380 nan 0.000 0.509 610 I N -1.090 119.258 120.570 -0.370 0.000 2.700 610 I HA -0.082 4.087 4.170 -0.002 0.000 0.261 610 I C 0.501 176.438 176.117 -0.300 0.000 1.219 610 I CA 1.123 62.092 61.300 -0.553 0.000 1.463 610 I CB -0.347 36.850 38.000 -1.338 0.000 1.092 610 I HN 0.152 nan 8.210 nan 0.000 0.452 611 F N 0.886 120.892 119.950 0.093 0.000 2.727 611 F HA 0.183 4.709 4.527 -0.001 0.000 0.302 611 F C 2.368 178.383 175.800 0.359 0.000 1.097 611 F CA -0.196 57.963 58.000 0.265 0.000 1.330 611 F CB 0.060 39.172 39.000 0.185 0.000 1.084 611 F HN -0.043 nan 8.300 nan 0.000 0.578 612 S N -0.207 115.705 115.700 0.353 0.000 2.419 612 S HA -0.189 4.280 4.470 -0.002 0.000 0.235 612 S C 2.168 176.846 174.600 0.129 0.000 1.019 612 S CA 1.913 60.209 58.200 0.159 0.000 0.982 612 S CB -0.618 62.616 63.200 0.056 0.000 0.789 612 S HN 0.528 nan 8.310 nan 0.000 0.490 613 T N 0.176 114.830 114.554 0.167 0.000 3.160 613 T HA 0.234 4.583 4.350 -0.002 0.000 0.257 613 T C 0.537 175.320 174.700 0.138 0.000 1.147 613 T CA 0.059 62.232 62.100 0.122 0.000 1.064 613 T CB -0.488 68.443 68.868 0.104 0.000 0.949 613 T HN 0.172 nan 8.240 nan 0.000 0.526 614 L N 2.879 124.232 121.223 0.218 0.000 2.436 614 L HA 0.326 4.666 4.340 -0.002 0.000 0.265 614 L C 1.148 178.107 176.870 0.149 0.000 1.168 614 L CA -0.841 54.119 54.840 0.200 0.000 0.815 614 L CB 0.586 42.816 42.059 0.284 0.000 1.109 614 L HN 0.319 nan 8.230 nan 0.000 0.462 615 S N 0.204 115.968 115.700 0.107 0.000 2.572 615 S HA -0.032 4.437 4.470 -0.002 0.000 0.267 615 S C 1.270 175.933 174.600 0.104 0.000 1.361 615 S CA -0.158 58.088 58.200 0.077 0.000 1.009 615 S CB 1.015 64.249 63.200 0.057 0.000 0.888 615 S HN 0.764 nan 8.310 nan 0.000 0.553 616 S N 0.631 116.373 115.700 0.070 0.000 2.399 616 S HA -0.150 4.320 4.470 -0.002 0.000 0.231 616 S C 1.947 176.621 174.600 0.123 0.000 1.022 616 S CA 1.237 59.488 58.200 0.085 0.000 0.983 616 S CB -1.100 62.123 63.200 0.039 0.000 0.803 616 S HN 0.818 nan 8.310 nan 0.000 0.480 617 S N 1.465 117.217 115.700 0.085 0.000 2.357 617 S HA -0.068 4.401 4.470 -0.002 0.000 0.221 617 S C 1.955 176.597 174.600 0.069 0.000 1.031 617 S CA 1.074 59.315 58.200 0.068 0.000 0.982 617 S CB -0.515 62.711 63.200 0.043 0.000 0.853 617 S HN 0.677 nan 8.310 nan 0.000 0.458 618 E N -0.811 119.435 120.200 0.076 0.000 2.150 618 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 618 E C 1.742 178.373 176.600 0.052 0.000 0.985 618 E CA 1.014 57.447 56.400 0.055 0.000 0.814 618 E CB -0.231 29.505 29.700 0.061 0.000 0.752 618 E HN 0.724 nan 8.360 nan 0.000 0.466 619 Y N 2.087 122.388 120.300 0.002 0.000 2.145 619 Y HA -0.204 4.346 4.550 -0.001 0.000 0.286 619 Y C 1.939 177.819 175.900 -0.032 0.000 1.145 619 Y CA 1.768 59.864 58.100 -0.007 0.000 1.148 619 Y CB 0.087 38.571 38.460 0.041 0.000 0.981 619 Y HN -0.027 nan 8.280 nan 0.000 0.507 620 E N -0.304 119.962 120.200 0.110 0.000 2.077 620 E HA -0.273 4.076 4.350 -0.002 0.000 0.193 620 E C 2.162 178.724 176.600 -0.063 0.000 0.989 620 E CA 1.548 57.970 56.400 0.036 0.000 0.800 620 E CB -0.176 29.575 29.700 0.084 0.000 0.746 620 E HN 0.643 nan 8.360 nan 0.000 0.452 621 Q N 0.213 119.980 119.800 -0.055 0.000 2.084 621 Q HA -0.126 4.213 4.340 -0.002 0.000 0.202 621 Q C 2.367 178.284 176.000 -0.138 0.000 0.978 621 Q CA 1.120 56.880 55.803 -0.072 0.000 0.844 621 Q CB -0.086 28.628 28.738 -0.041 0.000 0.898 621 Q HN 0.147 nan 8.270 nan 0.000 0.426 622 V N 0.716 120.490 119.914 -0.233 0.000 2.515 622 V HA -0.189 3.930 4.120 -0.002 0.000 0.250 622 V C 1.936 177.810 176.094 -0.366 0.000 1.058 622 V CA 1.221 63.312 62.300 -0.349 0.000 1.064 622 V CB -0.173 31.293 31.823 -0.595 0.000 0.675 622 V HN 0.350 nan 8.190 nan 0.000 0.461 623 L N -0.517 120.485 121.223 -0.369 0.000 2.093 623 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 623 L C 2.719 179.546 176.870 -0.073 0.000 1.085 623 L CA 1.413 56.149 54.840 -0.174 0.000 0.755 623 L CB -0.469 41.507 42.059 -0.137 0.000 0.904 623 L HN 0.324 nan 8.230 nan 0.000 0.435 624 E N 0.135 120.266 120.200 -0.116 0.000 2.106 624 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 624 E C 2.270 178.788 176.600 -0.136 0.000 0.984 624 E CA 1.050 57.372 56.400 -0.131 0.000 0.806 624 E CB -0.058 29.591 29.700 -0.086 0.000 0.750 624 E HN 0.500 nan 8.360 nan 0.000 0.458 625 I N 0.792 121.298 120.570 -0.107 0.000 2.163 625 I HA -0.284 3.886 4.170 -0.002 0.000 0.243 625 I C 2.387 178.464 176.117 -0.066 0.000 1.085 625 I CA 1.009 62.264 61.300 -0.075 0.000 1.347 625 I CB -0.225 37.737 38.000 -0.063 0.000 1.044 625 I HN 0.053 nan 8.210 nan 0.000 0.408 626 I N 0.092 120.631 120.570 -0.052 0.000 2.252 626 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 626 I C 2.785 178.872 176.117 -0.050 0.000 1.102 626 I CA 1.170 62.497 61.300 0.044 0.000 1.385 626 I CB -0.419 37.685 38.000 0.173 0.000 1.064 626 I HN 0.192 nan 8.210 nan 0.000 0.414 627 R N 1.605 121.882 120.500 -0.372 0.000 2.070 627 R HA -0.198 4.141 4.340 -0.002 0.000 0.233 627 R C 2.280 178.341 176.300 -0.397 0.000 1.137 627 R CA 1.691 57.238 56.100 -0.921 0.000 0.945 627 R CB -0.059 29.451 30.300 -1.318 0.000 0.845 627 R HN 0.259 nan 8.270 nan 0.000 0.430 628 K N -0.133 120.119 120.400 -0.247 0.000 2.057 628 K HA -0.100 4.219 4.320 -0.002 0.000 0.207 628 K C 2.105 178.664 176.600 -0.069 0.000 1.049 628 K CA 1.412 57.620 56.287 -0.132 0.000 0.931 628 K CB -0.147 32.300 32.500 -0.088 0.000 0.714 628 K HN 0.237 nan 8.250 nan 0.000 0.440 629 A N 1.392 124.184 122.820 -0.048 0.000 1.902 629 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 629 A C 2.123 179.726 177.584 0.032 0.000 1.181 629 A CA 1.256 53.290 52.037 -0.004 0.000 0.623 629 A CB -0.525 18.481 19.000 0.009 0.000 0.818 629 A HN 0.166 nan 8.150 nan 0.000 0.443 630 I N -0.074 120.531 120.570 0.057 0.000 2.252 630 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 630 I C 2.066 178.248 176.117 0.108 0.000 1.102 630 I CA 0.724 62.106 61.300 0.137 0.000 1.385 630 I CB -0.236 37.894 38.000 0.217 0.000 1.064 630 I HN 0.231 nan 8.210 nan 0.000 0.414 631 I N 1.237 121.822 120.570 0.025 0.000 2.361 631 I HA -0.240 3.929 4.170 -0.002 0.000 0.251 631 I C 2.801 178.945 176.117 0.045 0.000 1.133 631 I CA 1.448 62.760 61.300 0.020 0.000 1.413 631 I CB -1.420 36.556 38.000 -0.040 0.000 1.073 631 I HN 0.168 nan 8.210 nan 0.000 0.424 632 A N 0.803 123.643 122.820 0.033 0.000 2.070 632 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 632 A C 2.209 179.832 177.584 0.064 0.000 1.159 632 A CA 1.926 53.986 52.037 0.038 0.000 0.656 632 A CB -1.047 17.964 19.000 0.017 0.000 0.800 632 A HN 0.566 nan 8.150 nan 0.000 0.453 633 T N -2.105 112.505 114.554 0.094 0.000 3.163 633 T HA -0.012 4.337 4.350 -0.002 0.000 0.260 633 T C 0.445 175.240 174.700 0.158 0.000 1.156 633 T CA 0.533 62.712 62.100 0.131 0.000 1.072 633 T CB -0.478 68.523 68.868 0.221 0.000 0.937 633 T HN 0.349 nan 8.240 nan 0.000 0.528 634 D N 1.046 121.529 120.400 0.138 0.000 2.338 634 D HA 0.143 4.783 4.640 -0.002 0.000 0.255 634 D C 1.121 177.504 176.300 0.139 0.000 1.237 634 D CA -0.552 53.535 54.000 0.144 0.000 0.883 634 D CB 0.324 41.195 40.800 0.118 0.000 1.087 634 D HN 0.203 nan 8.370 nan 0.000 0.485 635 L N 3.429 124.744 121.223 0.153 0.000 2.261 635 L HA -0.200 4.139 4.340 -0.002 0.000 0.216 635 L C 2.349 179.344 176.870 0.208 0.000 1.114 635 L CA 1.136 56.054 54.840 0.130 0.000 0.777 635 L CB -0.324 41.827 42.059 0.154 0.000 0.910 635 L HN 0.517 nan 8.230 nan 0.000 0.440 636 A N 0.078 123.051 122.820 0.255 0.000 1.978 636 A HA -0.169 4.150 4.320 -0.002 0.000 0.220 636 A C 2.174 179.919 177.584 0.268 0.000 1.170 636 A CA 1.455 53.679 52.037 0.312 0.000 0.636 636 A CB -0.502 18.617 19.000 0.199 0.000 0.810 636 A HN 0.440 nan 8.150 nan 0.000 0.448 637 L N -2.157 119.160 121.223 0.157 0.000 2.341 637 L HA -0.050 4.289 4.340 -0.002 0.000 0.214 637 L C 2.429 179.312 176.870 0.021 0.000 1.115 637 L CA 0.865 55.758 54.840 0.088 0.000 0.820 637 L CB -0.543 41.553 42.059 0.062 0.000 0.944 637 L HN 0.607 nan 8.230 nan 0.000 0.452 638 Y N 0.936 121.165 120.300 -0.118 0.000 2.165 638 Y HA -0.277 4.272 4.550 -0.002 0.000 0.286 638 Y C 2.139 177.869 175.900 -0.282 0.000 1.155 638 Y CA 1.337 59.277 58.100 -0.266 0.000 1.164 638 Y CB -0.568 37.619 38.460 -0.455 0.000 0.978 638 Y HN -0.015 nan 8.280 nan 0.000 0.513 639 F N 0.399 120.101 119.950 -0.414 0.000 2.095 639 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 639 F C 2.721 178.292 175.800 -0.381 0.000 1.104 639 F CA 1.614 59.320 58.000 -0.489 0.000 1.232 639 F CB -1.085 37.828 39.000 -0.145 0.000 0.987 639 F HN 0.150 nan 8.300 nan 0.000 0.475 640 G N -0.793 107.975 108.800 -0.053 0.000 2.403 640 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.216 640 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.216 640 G C 1.491 176.313 174.900 -0.129 0.000 1.154 640 G CA 0.786 45.847 45.100 -0.064 0.000 0.784 640 G HN 0.398 nan 8.290 nan 0.000 0.538 641 N N 0.268 118.863 118.700 -0.174 0.000 2.084 641 N HA -0.132 4.607 4.740 -0.002 0.000 0.190 641 N C 2.299 177.688 175.510 -0.200 0.000 1.030 641 N CA 0.696 53.652 53.050 -0.156 0.000 0.849 641 N CB -0.166 38.248 38.487 -0.121 0.000 1.012 641 N HN 0.115 nan 8.380 nan 0.000 0.423 642 R N 1.936 122.216 120.500 -0.366 0.000 2.081 642 R HA -0.128 4.212 4.340 -0.002 0.000 0.235 642 R C 2.112 178.302 176.300 -0.184 0.000 1.131 642 R CA 1.348 57.262 56.100 -0.310 0.000 0.960 642 R CB -0.405 29.562 30.300 -0.554 0.000 0.856 642 R HN 0.240 nan 8.270 nan 0.000 0.436 643 K N 0.171 120.464 120.400 -0.177 0.000 2.032 643 K HA -0.177 4.142 4.320 -0.002 0.000 0.209 643 K C 2.184 178.743 176.600 -0.069 0.000 1.048 643 K CA 1.560 57.793 56.287 -0.091 0.000 0.927 643 K CB 0.015 32.474 32.500 -0.068 0.000 0.712 643 K HN 0.140 nan 8.250 nan 0.000 0.441 644 Q N 0.566 120.318 119.800 -0.081 0.000 2.050 644 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 644 Q C 2.310 178.264 176.000 -0.077 0.000 0.980 644 Q CA 1.436 57.196 55.803 -0.073 0.000 0.840 644 Q CB -0.248 28.443 28.738 -0.079 0.000 0.898 644 Q HN 0.408 nan 8.270 nan 0.000 0.424 645 L N 0.570 121.744 121.223 -0.081 0.000 2.046 645 L HA -0.211 4.129 4.340 -0.002 0.000 0.208 645 L C 2.481 179.352 176.870 0.003 0.000 1.077 645 L CA 1.182 55.986 54.840 -0.060 0.000 0.747 645 L CB -0.348 41.675 42.059 -0.060 0.000 0.896 645 L HN 0.204 nan 8.230 nan 0.000 0.432 646 E N 0.519 120.718 120.200 -0.002 0.000 2.077 646 E HA -0.281 4.068 4.350 -0.002 0.000 0.193 646 E C 1.950 178.600 176.600 0.083 0.000 0.989 646 E CA 1.506 57.938 56.400 0.054 0.000 0.800 646 E CB 0.032 29.742 29.700 0.018 0.000 0.746 646 E HN 0.291 nan 8.360 nan 0.000 0.452 647 E N -0.263 119.952 120.200 0.024 0.000 2.072 647 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 647 E C 2.005 178.605 176.600 0.001 0.000 0.985 647 E CA 1.528 57.933 56.400 0.010 0.000 0.801 647 E CB -0.204 29.489 29.700 -0.012 0.000 0.750 647 E HN 0.383 nan 8.360 nan 0.000 0.452 648 M N -0.875 118.716 119.600 -0.014 0.000 2.159 648 M HA -0.139 4.340 4.480 -0.002 0.000 0.263 648 M C 1.969 178.275 176.300 0.010 0.000 1.063 648 M CA 1.538 56.817 55.300 -0.034 0.000 1.110 648 M CB -0.407 32.113 32.600 -0.132 0.000 1.374 648 M HN 0.196 nan 8.290 nan 0.000 0.411 649 Y N 1.369 121.643 120.300 -0.043 0.000 2.133 649 Y HA -0.216 4.333 4.550 -0.002 0.000 0.287 649 Y C 2.518 178.412 175.900 -0.011 0.000 1.134 649 Y CA 1.582 59.670 58.100 -0.021 0.000 1.133 649 Y CB -0.263 38.186 38.460 -0.018 0.000 0.987 649 Y HN 0.156 nan 8.280 nan 0.000 0.502 650 Q N -0.392 119.340 119.800 -0.113 0.000 2.170 650 Q HA -0.129 4.211 4.340 -0.002 0.000 0.203 650 Q C 2.201 178.096 176.000 -0.174 0.000 0.976 650 Q CA 2.065 57.763 55.803 -0.175 0.000 0.858 650 Q CB -0.942 27.795 28.738 -0.002 0.000 0.907 650 Q HN 0.700 nan 8.270 nan 0.000 0.433 651 T N -3.813 110.673 114.554 -0.113 0.000 3.100 651 T HA 0.270 4.620 4.350 -0.002 0.000 0.253 651 T C 1.324 175.968 174.700 -0.093 0.000 1.118 651 T CA 0.732 62.783 62.100 -0.082 0.000 1.058 651 T CB 0.236 69.078 68.868 -0.042 0.000 0.953 651 T HN 0.395 nan 8.240 nan 0.000 0.515 652 G N 1.411 110.128 108.800 -0.138 0.000 2.148 652 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.254 652 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.254 652 G C 1.010 175.889 174.900 -0.034 0.000 0.981 652 G CA 0.830 45.864 45.100 -0.112 0.000 0.670 652 G HN 1.146 nan 8.290 nan 0.000 0.528 653 S N -1.205 114.492 115.700 -0.005 0.000 2.528 653 S HA 0.408 4.877 4.470 -0.002 0.000 0.219 653 S C 1.137 175.826 174.600 0.147 0.000 0.985 653 S CA 0.563 58.800 58.200 0.060 0.000 0.914 653 S CB 0.346 63.586 63.200 0.067 0.000 0.776 653 S HN 1.171 nan 8.310 nan 0.000 0.526 654 L N 3.579 124.862 121.223 0.100 0.000 2.559 654 L HA 0.274 4.614 4.340 -0.002 0.000 0.274 654 L C -0.017 176.996 176.870 0.238 0.000 1.205 654 L CA 0.612 55.557 54.840 0.175 0.000 0.907 654 L CB -0.316 41.809 42.059 0.110 0.000 1.153 654 L HN 0.472 nan 8.230 nan 0.000 0.490 655 N N 4.876 123.822 118.700 0.410 0.000 2.549 655 N HA 0.149 4.888 4.740 -0.002 0.000 0.281 655 N C 0.198 175.747 175.510 0.065 0.000 1.084 655 N CA -0.783 52.336 53.050 0.115 0.000 0.862 655 N CB 0.805 39.269 38.487 -0.039 0.000 1.333 655 N HN 0.590 nan 8.380 nan 0.000 0.523 656 L N 2.392 123.638 121.223 0.038 0.000 2.622 656 L HA 0.016 4.356 4.340 -0.002 0.000 0.233 656 L C 1.060 177.909 176.870 -0.035 0.000 1.156 656 L CA 0.771 55.614 54.840 0.005 0.000 0.866 656 L CB -0.951 41.081 42.059 -0.045 0.000 0.980 656 L HN 0.647 nan 8.230 nan 0.000 0.448 657 N N 0.109 118.778 118.700 -0.052 0.000 2.336 657 N HA -0.042 4.697 4.740 -0.002 0.000 0.189 657 N C 0.609 176.068 175.510 -0.086 0.000 1.113 657 N CA 0.126 53.139 53.050 -0.063 0.000 0.858 657 N CB 0.155 38.607 38.487 -0.059 0.000 0.970 657 N HN 0.420 nan 8.380 nan 0.000 0.471 658 N N 1.053 119.675 118.700 -0.131 0.000 2.439 658 N HA 0.010 4.749 4.740 -0.002 0.000 0.249 658 N C 1.055 176.508 175.510 -0.095 0.000 1.003 658 N CA -0.308 52.616 53.050 -0.210 0.000 0.942 658 N CB 1.039 39.178 38.487 -0.580 0.000 1.115 658 N HN -0.196 nan 8.380 nan 0.000 0.505 659 Q N 2.280 122.049 119.800 -0.052 0.000 2.112 659 Q HA -0.217 4.122 4.340 -0.002 0.000 0.206 659 Q C 1.736 177.759 176.000 0.037 0.000 0.987 659 Q CA 2.448 58.249 55.803 -0.004 0.000 0.858 659 Q CB -0.165 28.568 28.738 -0.008 0.000 0.905 659 Q HN 0.784 nan 8.270 nan 0.000 0.420 660 S N -1.200 114.531 115.700 0.051 0.000 2.399 660 S HA -0.186 4.283 4.470 -0.002 0.000 0.231 660 S C 1.586 176.307 174.600 0.201 0.000 1.022 660 S CA 1.194 59.459 58.200 0.109 0.000 0.983 660 S CB -0.575 62.696 63.200 0.119 0.000 0.803 660 S HN 0.506 nan 8.310 nan 0.000 0.480 661 H N 1.720 120.793 119.070 0.005 0.000 2.363 661 H HA 0.237 4.792 4.556 -0.001 0.000 0.301 661 H C 2.460 177.801 175.328 0.021 0.000 1.074 661 H CA 1.484 57.539 56.048 0.012 0.000 1.354 661 H CB -0.333 29.435 29.762 0.010 0.000 1.397 661 H HN 0.399 nan 8.280 nan 0.000 0.516 662 R N 0.361 120.955 120.500 0.156 0.000 2.083 662 R HA -0.128 4.211 4.340 -0.002 0.000 0.237 662 R C 1.647 178.009 176.300 0.103 0.000 1.137 662 R CA 1.562 57.729 56.100 0.111 0.000 0.951 662 R CB -0.123 30.222 30.300 0.075 0.000 0.851 662 R HN 0.355 nan 8.270 nan 0.000 0.434 663 D N 0.128 120.574 120.400 0.077 0.000 2.123 663 D HA -0.147 4.492 4.640 -0.002 0.000 0.196 663 D C 1.998 178.323 176.300 0.041 0.000 0.992 663 D CA 1.240 55.270 54.000 0.049 0.000 0.833 663 D CB -0.144 40.675 40.800 0.031 0.000 0.954 663 D HN 0.204 nan 8.370 nan 0.000 0.455 664 R N 0.217 120.742 120.500 0.041 0.000 2.075 664 R HA -0.038 4.301 4.340 -0.002 0.000 0.232 664 R C 2.417 178.729 176.300 0.021 0.000 1.126 664 R CA 0.548 56.656 56.100 0.012 0.000 0.963 664 R CB -0.363 29.925 30.300 -0.020 0.000 0.858 664 R HN 0.086 nan 8.270 nan 0.000 0.435 665 V N 1.501 121.447 119.914 0.053 0.000 2.343 665 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 665 V C 2.252 178.394 176.094 0.081 0.000 1.051 665 V CA 1.714 64.059 62.300 0.075 0.000 1.036 665 V CB -0.359 31.539 31.823 0.124 0.000 0.654 665 V HN 0.282 nan 8.190 nan 0.000 0.451 666 I N 0.625 121.250 120.570 0.093 0.000 2.286 666 I HA -0.176 3.993 4.170 -0.002 0.000 0.248 666 I C 2.535 178.654 176.117 0.003 0.000 1.115 666 I CA 1.613 62.939 61.300 0.043 0.000 1.392 666 I CB -0.816 37.213 38.000 0.048 0.000 1.065 666 I HN 0.418 nan 8.210 nan 0.000 0.418 667 G N 0.839 109.646 108.800 0.011 0.000 2.418 667 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 667 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 667 G C 1.629 176.529 174.900 -0.000 0.000 1.158 667 G CA 0.440 45.542 45.100 0.002 0.000 0.771 667 G HN 0.252 nan 8.290 nan 0.000 0.545 668 L N 0.246 121.470 121.223 0.002 0.000 2.093 668 L HA 0.170 4.509 4.340 -0.002 0.000 0.208 668 L C 2.835 179.681 176.870 -0.042 0.000 1.085 668 L CA 1.435 56.272 54.840 -0.006 0.000 0.755 668 L CB -0.306 41.748 42.059 -0.009 0.000 0.904 668 L HN 0.225 nan 8.230 nan 0.000 0.435 669 M N -1.905 117.677 119.600 -0.030 0.000 2.117 669 M HA -0.238 4.241 4.480 -0.002 0.000 0.262 669 M C 2.085 178.345 176.300 -0.066 0.000 1.065 669 M CA 1.602 56.874 55.300 -0.047 0.000 1.114 669 M CB -0.318 32.238 32.600 -0.073 0.000 1.361 669 M HN 0.235 nan 8.290 nan 0.000 0.408 670 M N -0.529 119.032 119.600 -0.065 0.000 2.117 670 M HA -0.132 4.347 4.480 -0.002 0.000 0.262 670 M C 2.183 178.428 176.300 -0.091 0.000 1.065 670 M CA 1.774 57.025 55.300 -0.082 0.000 1.114 670 M CB -1.600 30.969 32.600 -0.053 0.000 1.361 670 M HN 0.267 nan 8.290 nan 0.000 0.408 671 T N 1.274 115.779 114.554 -0.082 0.000 2.708 671 T HA -0.080 4.269 4.350 -0.002 0.000 0.266 671 T C 1.939 176.529 174.700 -0.184 0.000 1.037 671 T CA 1.736 63.756 62.100 -0.133 0.000 1.146 671 T CB -0.421 68.343 68.868 -0.173 0.000 0.865 671 T HN 0.484 nan 8.240 nan 0.000 0.435 672 A N 0.649 123.346 122.820 -0.206 0.000 1.908 672 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 672 A C 2.711 180.327 177.584 0.054 0.000 1.181 672 A CA 1.785 53.709 52.037 -0.188 0.000 0.627 672 A CB -1.349 17.596 19.000 -0.092 0.000 0.818 672 A HN 0.654 nan 8.150 nan 0.000 0.445 673 C N -1.276 118.022 119.300 -0.003 0.000 2.466 673 C HA 0.173 4.632 4.460 -0.002 0.000 0.278 673 C C 3.295 178.257 174.990 -0.047 0.000 1.288 673 C CA 0.511 59.522 59.018 -0.010 0.000 1.722 673 C CB -1.304 26.389 27.740 -0.078 0.000 2.017 673 C HN 0.713 nan 8.230 nan 0.000 0.488 674 A N 0.237 123.004 122.820 -0.088 0.000 2.019 674 A HA -0.037 4.282 4.320 -0.002 0.000 0.219 674 A C 1.853 179.536 177.584 0.166 0.000 1.164 674 A CA 1.353 53.386 52.037 -0.007 0.000 0.644 674 A CB -0.479 18.539 19.000 0.029 0.000 0.805 674 A HN 0.671 nan 8.150 nan 0.000 0.449 675 L N -0.084 121.213 121.223 0.123 0.000 2.667 675 L HA 0.010 4.349 4.340 -0.002 0.000 0.232 675 L C 2.150 179.158 176.870 0.229 0.000 1.138 675 L CA 0.220 55.169 54.840 0.183 0.000 0.921 675 L CB -0.167 41.968 42.059 0.126 0.000 1.180 675 L HN 0.686 nan 8.230 nan 0.000 0.487 676 C N -1.349 118.074 119.300 0.205 0.000 2.421 676 C HA -0.120 4.339 4.460 -0.002 0.000 0.296 676 C C 3.002 178.073 174.990 0.135 0.000 1.470 676 C CA 0.471 59.599 59.018 0.182 0.000 1.779 676 C CB -1.361 26.466 27.740 0.146 0.000 1.715 676 C HN 0.672 nan 8.230 nan 0.000 0.564 677 S N 2.164 117.951 115.700 0.146 0.000 2.419 677 S HA -0.172 4.297 4.470 -0.002 0.000 0.235 677 S C 1.571 176.261 174.600 0.149 0.000 1.019 677 S CA 1.632 59.908 58.200 0.127 0.000 0.982 677 S CB -1.199 62.084 63.200 0.138 0.000 0.789 677 S HN 1.425 nan 8.310 nan 0.000 0.490 678 V N 0.716 120.731 119.914 0.168 0.000 3.510 678 V HA 0.197 4.317 4.120 -0.002 0.000 0.270 678 V C 1.679 177.870 176.094 0.162 0.000 1.201 678 V CA 1.151 63.587 62.300 0.226 0.000 1.166 678 V CB -1.453 30.421 31.823 0.084 0.000 0.825 678 V HN 0.758 nan 8.190 nan 0.000 0.484 679 T N -3.825 110.766 114.554 0.061 0.000 3.084 679 T HA 0.350 4.699 4.350 -0.002 0.000 0.270 679 T C 0.618 175.366 174.700 0.080 0.000 1.008 679 T CA -0.511 61.576 62.100 -0.022 0.000 0.900 679 T CB 0.263 69.010 68.868 -0.201 0.000 1.084 679 T HN 0.346 nan 8.240 nan 0.000 0.538 680 K N 1.148 121.619 120.400 0.120 0.000 2.209 680 K HA 0.536 4.855 4.320 -0.002 0.000 0.238 680 K C 0.468 177.150 176.600 0.136 0.000 1.028 680 K CA -1.048 55.317 56.287 0.129 0.000 0.935 680 K CB 0.662 33.212 32.500 0.083 0.000 1.162 680 K HN 0.233 nan 8.250 nan 0.000 0.485 681 L N 1.268 122.562 121.223 0.119 0.000 2.461 681 L HA -0.012 4.327 4.340 -0.002 0.000 0.272 681 L C 2.078 179.034 176.870 0.143 0.000 1.197 681 L CA -0.151 54.759 54.840 0.118 0.000 0.836 681 L CB 0.298 42.407 42.059 0.083 0.000 1.105 681 L HN 0.698 nan 8.230 nan 0.000 0.477 682 W N 4.089 125.371 121.300 -0.030 0.000 2.290 682 W HA -0.191 4.468 4.660 -0.002 0.000 0.318 682 W C -0.898 175.577 176.519 -0.073 0.000 1.248 682 W CA 1.610 58.913 57.345 -0.070 0.000 1.263 682 W CB -1.074 28.315 29.460 -0.119 0.000 1.147 682 W HN 0.497 nan 8.180 nan 0.000 0.494 683 P HA -0.188 nan 4.420 nan 0.000 0.218 683 P C 1.792 178.906 177.300 -0.309 0.000 1.148 683 P CA 2.012 64.895 63.100 -0.361 0.000 0.822 683 P CB -0.248 31.367 31.700 -0.142 0.000 0.784 684 V N -0.795 119.014 119.914 -0.175 0.000 2.323 684 V HA -0.196 3.923 4.120 -0.002 0.000 0.244 684 V C 2.308 178.322 176.094 -0.133 0.000 1.041 684 V CA 2.395 64.620 62.300 -0.125 0.000 1.025 684 V CB -1.774 30.014 31.823 -0.058 0.000 0.656 684 V HN 0.157 nan 8.190 nan 0.000 0.451 685 T N -0.360 114.126 114.554 -0.113 0.000 2.720 685 T HA -0.262 4.087 4.350 -0.002 0.000 0.268 685 T C 1.961 176.554 174.700 -0.179 0.000 1.037 685 T CA 1.955 64.032 62.100 -0.039 0.000 1.144 685 T CB -0.191 68.760 68.868 0.139 0.000 0.864 685 T HN 0.421 nan 8.240 nan 0.000 0.444 686 K N 0.559 120.616 120.400 -0.572 0.000 2.057 686 K HA 0.030 4.350 4.320 -0.002 0.000 0.206 686 K C 2.242 178.663 176.600 -0.298 0.000 1.050 686 K CA 0.968 56.855 56.287 -0.666 0.000 0.935 686 K CB -0.244 31.508 32.500 -1.246 0.000 0.715 686 K HN 0.274 nan 8.250 nan 0.000 0.439 687 L N 0.333 121.399 121.223 -0.261 0.000 2.083 687 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 687 L C 2.300 179.111 176.870 -0.098 0.000 1.083 687 L CA 1.446 56.196 54.840 -0.150 0.000 0.752 687 L CB -0.502 41.479 42.059 -0.131 0.000 0.899 687 L HN 0.276 nan 8.230 nan 0.000 0.433 688 T N -0.237 114.265 114.554 -0.086 0.000 2.867 688 T HA -0.109 4.240 4.350 -0.002 0.000 0.268 688 T C 1.980 176.608 174.700 -0.120 0.000 1.057 688 T CA 1.095 63.161 62.100 -0.057 0.000 1.136 688 T CB -0.145 68.722 68.868 -0.001 0.000 0.874 688 T HN 0.436 nan 8.240 nan 0.000 0.466 689 A N 2.423 125.209 122.820 -0.056 0.000 1.972 689 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 689 A C 2.225 179.803 177.584 -0.011 0.000 1.169 689 A CA 1.337 53.379 52.037 0.009 0.000 0.635 689 A CB -0.529 18.625 19.000 0.257 0.000 0.810 689 A HN 0.379 nan 8.150 nan 0.000 0.446 690 N N 0.831 119.508 118.700 -0.040 0.000 2.120 690 N HA -0.135 4.604 4.740 -0.002 0.000 0.188 690 N C 1.044 176.469 175.510 -0.141 0.000 1.024 690 N CA 1.643 54.661 53.050 -0.052 0.000 0.852 690 N CB -0.446 38.029 38.487 -0.020 0.000 1.003 690 N HN 0.476 nan 8.380 nan 0.000 0.424 691 D N 0.820 121.125 120.400 -0.158 0.000 2.117 691 D HA -0.012 4.627 4.640 -0.002 0.000 0.198 691 D C 2.161 178.224 176.300 -0.395 0.000 0.982 691 D CA 0.372 54.263 54.000 -0.183 0.000 0.828 691 D CB -0.252 40.510 40.800 -0.064 0.000 0.967 691 D HN 0.276 nan 8.370 nan 0.000 0.464 692 I N 0.056 120.235 120.570 -0.652 0.000 2.163 692 I HA -0.314 3.855 4.170 -0.002 0.000 0.243 692 I C 2.148 177.571 176.117 -1.157 0.000 1.085 692 I CA 1.212 61.814 61.300 -1.163 0.000 1.347 692 I CB -0.275 36.969 38.000 -1.260 0.000 1.044 692 I HN -0.003 nan 8.210 nan 0.000 0.408 693 Y N 0.484 120.291 120.300 -0.823 0.000 2.314 693 Y HA -0.120 4.428 4.550 -0.002 0.000 0.293 693 Y C 2.581 177.740 175.900 -1.234 0.000 1.129 693 Y CA 1.066 58.525 58.100 -1.068 0.000 1.201 693 Y CB -0.529 37.133 38.460 -1.331 0.000 0.999 693 Y HN 0.112 nan 8.280 nan 0.000 0.541 694 A N -0.009 122.433 122.820 -0.630 0.000 1.908 694 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 694 A C 2.125 179.602 177.584 -0.178 0.000 1.181 694 A CA 2.026 53.939 52.037 -0.207 0.000 0.627 694 A CB -0.634 18.322 19.000 -0.074 0.000 0.818 694 A HN 0.526 nan 8.150 nan 0.000 0.445 695 E N -1.324 118.666 120.200 -0.351 0.000 2.047 695 E HA -0.143 4.207 4.350 -0.002 0.000 0.191 695 E C 1.662 178.112 176.600 -0.251 0.000 0.987 695 E CA 1.077 57.284 56.400 -0.322 0.000 0.799 695 E CB -0.191 29.261 29.700 -0.414 0.000 0.752 695 E HN 0.545 nan 8.360 nan 0.000 0.449 696 F N -0.102 119.640 119.950 -0.347 0.000 2.095 696 F HA -0.216 4.311 4.527 -0.001 0.000 0.298 696 F C 2.062 177.831 175.800 -0.052 0.000 1.104 696 F CA 0.781 58.615 58.000 -0.276 0.000 1.232 696 F CB -0.993 37.733 39.000 -0.456 0.000 0.987 696 F HN 0.258 nan 8.300 nan 0.000 0.475 697 W N 0.220 121.625 121.300 0.176 0.000 2.363 697 W HA -0.078 4.581 4.660 -0.002 0.000 0.296 697 W C 2.586 179.141 176.519 0.059 0.000 1.212 697 W CA 1.263 58.680 57.345 0.120 0.000 1.260 697 W CB -1.691 27.837 29.460 0.113 0.000 1.131 697 W HN 0.019 nan 8.180 nan 0.000 0.530 698 A N 0.070 123.012 122.820 0.203 0.000 1.930 698 A HA -0.219 4.101 4.320 -0.002 0.000 0.217 698 A C 1.993 179.590 177.584 0.022 0.000 1.175 698 A CA 1.864 53.946 52.037 0.076 0.000 0.627 698 A CB -0.810 18.169 19.000 -0.035 0.000 0.815 698 A HN 0.384 nan 8.150 nan 0.000 0.443 699 E N -0.387 119.783 120.200 -0.051 0.000 2.072 699 E HA -0.090 4.259 4.350 -0.002 0.000 0.191 699 E C 2.024 178.749 176.600 0.209 0.000 0.985 699 E CA 1.010 57.396 56.400 -0.023 0.000 0.801 699 E CB -0.449 29.227 29.700 -0.041 0.000 0.750 699 E HN 0.475 nan 8.360 nan 0.000 0.452 700 G N 0.697 109.630 108.800 0.222 0.000 2.432 700 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.219 700 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.219 700 G C 1.149 176.174 174.900 0.208 0.000 1.135 700 G CA 0.975 46.219 45.100 0.239 0.000 0.767 700 G HN 0.248 nan 8.290 nan 0.000 0.550 701 D N 0.609 121.119 120.400 0.183 0.000 2.144 701 D HA -0.061 4.578 4.640 -0.002 0.000 0.199 701 D C 2.440 178.829 176.300 0.147 0.000 0.984 701 D CA 0.731 54.816 54.000 0.142 0.000 0.834 701 D CB -0.071 40.802 40.800 0.121 0.000 0.955 701 D HN 0.209 nan 8.370 nan 0.000 0.465 702 E N 0.172 120.490 120.200 0.196 0.000 2.106 702 E HA -0.069 4.280 4.350 -0.002 0.000 0.192 702 E C 2.253 178.959 176.600 0.178 0.000 0.984 702 E CA 0.422 56.944 56.400 0.203 0.000 0.806 702 E CB -0.264 29.623 29.700 0.312 0.000 0.750 702 E HN 0.416 nan 8.360 nan 0.000 0.458 703 M N 0.497 120.267 119.600 0.283 0.000 2.117 703 M HA -0.164 4.315 4.480 -0.002 0.000 0.262 703 M C 2.126 178.523 176.300 0.162 0.000 1.065 703 M CA 1.453 56.914 55.300 0.268 0.000 1.114 703 M CB -0.274 32.551 32.600 0.375 0.000 1.361 703 M HN -0.041 nan 8.290 nan 0.000 0.408 704 K N 0.420 120.903 120.400 0.139 0.000 2.097 704 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 704 K C 1.835 178.473 176.600 0.063 0.000 1.049 704 K CA 1.165 57.510 56.287 0.097 0.000 0.933 704 K CB -0.137 32.414 32.500 0.084 0.000 0.717 704 K HN 0.346 nan 8.250 nan 0.000 0.442 705 K N 0.629 121.058 120.400 0.048 0.000 2.283 705 K HA -0.038 4.281 4.320 -0.002 0.000 0.202 705 K C 1.452 178.043 176.600 -0.014 0.000 1.048 705 K CA 0.761 57.058 56.287 0.017 0.000 0.948 705 K CB 0.079 32.586 32.500 0.012 0.000 0.742 705 K HN 0.119 nan 8.250 nan 0.000 0.458 706 L N -0.131 121.068 121.223 -0.039 0.000 2.653 706 L HA 0.167 4.506 4.340 -0.002 0.000 0.231 706 L C 0.894 177.802 176.870 0.064 0.000 1.153 706 L CA 0.032 54.836 54.840 -0.060 0.000 0.933 706 L CB 0.215 42.076 42.059 -0.330 0.000 1.175 706 L HN 0.371 nan 8.230 nan 0.000 0.473 707 G N 0.489 109.329 108.800 0.066 0.000 2.159 707 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.256 707 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.256 707 G C 0.122 175.082 174.900 0.101 0.000 0.977 707 G CA -0.215 44.931 45.100 0.076 0.000 0.652 707 G HN 0.172 nan 8.290 nan 0.000 0.531 708 I N 0.490 121.147 120.570 0.145 0.000 2.404 708 I HA 0.410 4.580 4.170 -0.002 0.000 0.293 708 I C 0.480 176.680 176.117 0.137 0.000 0.992 708 I CA -1.527 59.864 61.300 0.151 0.000 1.149 708 I CB 1.523 39.658 38.000 0.225 0.000 1.315 708 I HN 0.149 nan 8.210 nan 0.000 0.446 709 Q N 8.714 128.573 119.800 0.100 0.000 2.297 709 Q HA 0.285 4.624 4.340 -0.002 0.000 0.267 709 Q C -2.264 173.799 176.000 0.105 0.000 1.006 709 Q CA -0.849 55.008 55.803 0.090 0.000 0.896 709 Q CB 0.613 29.390 28.738 0.064 0.000 1.186 709 Q HN 0.362 nan 8.270 nan 0.000 0.392 710 P HA 0.133 nan 4.420 nan 0.000 0.276 710 P C -0.192 177.163 177.300 0.093 0.000 1.252 710 P CA -0.424 62.755 63.100 0.131 0.000 0.802 710 P CB 0.516 32.314 31.700 0.163 0.000 1.035 711 I N -2.406 118.208 120.570 0.073 0.000 2.993 711 I HA 0.104 4.273 4.170 -0.002 0.000 0.286 711 I C -1.629 174.523 176.117 0.060 0.000 1.215 711 I CA -1.789 59.537 61.300 0.043 0.000 1.393 711 I CB -0.608 37.395 38.000 0.004 0.000 1.371 711 I HN 0.118 nan 8.210 nan 0.000 0.602 712 P HA -0.205 nan 4.420 nan 0.000 0.216 712 P C 1.810 179.191 177.300 0.135 0.000 1.150 712 P CA 1.559 64.710 63.100 0.086 0.000 0.843 712 P CB -0.002 31.737 31.700 0.067 0.000 0.787 713 M N -1.831 117.819 119.600 0.082 0.000 2.267 713 M HA -0.122 4.357 4.480 -0.002 0.000 0.263 713 M C 1.294 177.680 176.300 0.143 0.000 1.063 713 M CA 1.797 57.154 55.300 0.094 0.000 1.090 713 M CB -0.274 32.226 32.600 -0.167 0.000 1.392 713 M HN -0.073 nan 8.290 nan 0.000 0.422 714 M N -0.783 118.886 119.600 0.116 0.000 2.419 714 M HA 0.113 4.592 4.480 -0.002 0.000 0.252 714 M C -0.365 176.180 176.300 0.409 0.000 1.143 714 M CA -0.069 55.377 55.300 0.244 0.000 0.985 714 M CB 0.174 32.847 32.600 0.121 0.000 1.489 714 M HN -0.065 nan 8.290 nan 0.000 0.484 715 D N 1.646 122.256 120.400 0.350 0.000 2.373 715 D HA 0.127 4.766 4.640 -0.002 0.000 0.227 715 D C 1.006 177.334 176.300 0.046 0.000 1.091 715 D CA -0.139 53.979 54.000 0.197 0.000 0.840 715 D CB 0.947 41.816 40.800 0.116 0.000 1.060 715 D HN 0.354 nan 8.370 nan 0.000 0.502 716 R N 2.175 122.544 120.500 -0.219 0.000 2.328 716 R HA -0.029 4.310 4.340 -0.002 0.000 0.207 716 R C -0.072 175.937 176.300 -0.485 0.000 1.056 716 R CA 0.737 56.329 56.100 -0.848 0.000 1.016 716 R CB 0.195 30.039 30.300 -0.761 0.000 0.872 716 R HN 0.123 nan 8.270 nan 0.000 0.471 717 D N 0.920 121.190 120.400 -0.217 0.000 2.328 717 D HA 0.060 4.699 4.640 -0.002 0.000 0.221 717 D C 0.079 176.329 176.300 -0.084 0.000 1.072 717 D CA 0.508 54.425 54.000 -0.137 0.000 0.850 717 D CB 0.530 41.286 40.800 -0.074 0.000 0.922 717 D HN 0.310 nan 8.370 nan 0.000 0.516 718 K N 0.292 120.654 120.400 -0.063 0.000 2.934 718 K HA 0.197 4.516 4.320 -0.002 0.000 0.210 718 K C 1.063 177.681 176.600 0.029 0.000 1.122 718 K CA -0.140 56.148 56.287 0.002 0.000 1.033 718 K CB 0.939 33.467 32.500 0.046 0.000 0.779 718 K HN -0.130 nan 8.250 nan 0.000 0.459 719 K N 0.686 121.069 120.400 -0.028 0.000 2.281 719 K HA -0.136 4.183 4.320 -0.002 0.000 0.203 719 K C 0.707 177.325 176.600 0.030 0.000 1.046 719 K CA 1.129 57.430 56.287 0.023 0.000 0.938 719 K CB 0.089 32.555 32.500 -0.056 0.000 0.737 719 K HN 0.166 nan 8.250 nan 0.000 0.458 720 D N 1.269 121.679 120.400 0.016 0.000 2.263 720 D HA -0.128 4.511 4.640 -0.002 0.000 0.208 720 D C 1.173 177.495 176.300 0.036 0.000 0.971 720 D CA 1.019 55.035 54.000 0.027 0.000 0.867 720 D CB 0.034 40.845 40.800 0.019 0.000 0.929 720 D HN 0.361 nan 8.370 nan 0.000 0.492 721 E N -0.040 120.183 120.200 0.039 0.000 2.478 721 E HA -0.003 4.346 4.350 -0.002 0.000 0.194 721 E C 1.964 178.580 176.600 0.026 0.000 1.045 721 E CA -0.143 56.281 56.400 0.041 0.000 0.868 721 E CB 0.564 30.296 29.700 0.053 0.000 0.885 721 E HN 0.079 nan 8.360 nan 0.000 0.505 722 V N 1.650 121.560 119.914 -0.006 0.000 2.295 722 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 722 V C -0.751 175.252 176.094 -0.151 0.000 1.049 722 V CA 1.938 64.166 62.300 -0.120 0.000 1.024 722 V CB -1.234 30.406 31.823 -0.304 0.000 0.648 722 V HN 0.199 nan 8.190 nan 0.000 0.447 723 P HA -0.194 nan 4.420 nan 0.000 0.215 723 P C 1.741 179.019 177.300 -0.038 0.000 1.153 723 P CA 1.373 64.490 63.100 0.028 0.000 0.853 723 P CB 0.014 31.849 31.700 0.225 0.000 0.788 724 Q N -0.352 119.451 119.800 0.005 0.000 2.167 724 Q HA -0.044 4.295 4.340 -0.002 0.000 0.202 724 Q C 2.132 178.134 176.000 0.002 0.000 0.970 724 Q CA 1.983 57.795 55.803 0.015 0.000 0.855 724 Q CB -1.420 27.337 28.738 0.032 0.000 0.911 724 Q HN 0.154 nan 8.270 nan 0.000 0.438 725 G N -0.094 108.700 108.800 -0.010 0.000 2.418 725 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 725 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 725 G C 1.334 176.246 174.900 0.019 0.000 1.158 725 G CA 0.610 45.727 45.100 0.028 0.000 0.771 725 G HN 0.275 nan 8.290 nan 0.000 0.545 726 Q N -0.066 119.633 119.800 -0.168 0.000 2.079 726 Q HA 0.079 4.418 4.340 -0.002 0.000 0.200 726 Q C 2.697 178.692 176.000 -0.009 0.000 0.974 726 Q CA 0.491 56.133 55.803 -0.269 0.000 0.840 726 Q CB -0.501 27.459 28.738 -1.297 0.000 0.898 726 Q HN 0.459 nan 8.270 nan 0.000 0.430 727 L N -0.028 121.154 121.223 -0.067 0.000 2.012 727 L HA -0.186 4.154 4.340 -0.002 0.000 0.210 727 L C 2.220 179.177 176.870 0.145 0.000 1.073 727 L CA 1.631 56.502 54.840 0.052 0.000 0.748 727 L CB -0.838 41.248 42.059 0.044 0.000 0.891 727 L HN 0.314 nan 8.230 nan 0.000 0.431 728 G N -0.872 108.003 108.800 0.124 0.000 2.418 728 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.217 728 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.217 728 G C 1.429 176.438 174.900 0.182 0.000 1.158 728 G CA 0.719 45.899 45.100 0.133 0.000 0.771 728 G HN 0.356 nan 8.290 nan 0.000 0.545 729 F N 0.245 120.257 119.950 0.104 0.000 2.146 729 F HA 0.022 4.548 4.527 -0.002 0.000 0.298 729 F C 2.454 178.323 175.800 0.115 0.000 1.096 729 F CA 1.004 59.062 58.000 0.096 0.000 1.275 729 F CB -0.139 38.891 39.000 0.050 0.000 1.008 729 F HN 0.160 nan 8.300 nan 0.000 0.480 730 Y N 0.712 121.069 120.300 0.095 0.000 2.181 730 Y HA -0.222 4.327 4.550 -0.002 0.000 0.288 730 Y C 2.441 178.335 175.900 -0.010 0.000 1.146 730 Y CA 1.789 59.920 58.100 0.053 0.000 1.164 730 Y CB -0.931 37.625 38.460 0.160 0.000 0.982 730 Y HN 0.084 nan 8.280 nan 0.000 0.515 731 N N -0.552 118.254 118.700 0.178 0.000 2.216 731 N HA -0.086 4.653 4.740 -0.002 0.000 0.183 731 N C 1.820 177.365 175.510 0.058 0.000 1.017 731 N CA 1.317 54.432 53.050 0.108 0.000 0.861 731 N CB -0.383 38.164 38.487 0.099 0.000 0.986 731 N HN 0.350 nan 8.380 nan 0.000 0.428 732 A N -0.310 122.528 122.820 0.029 0.000 2.095 732 A HA 0.213 4.532 4.320 -0.002 0.000 0.212 732 A C 1.978 179.612 177.584 0.082 0.000 1.162 732 A CA 0.530 52.613 52.037 0.076 0.000 0.753 732 A CB 0.348 19.412 19.000 0.106 0.000 0.840 732 A HN 0.090 nan 8.150 nan 0.000 0.468 733 V N -1.941 117.828 119.914 -0.242 0.000 3.278 733 V HA 0.194 4.313 4.120 -0.002 0.000 0.215 733 V C 2.648 178.393 176.094 -0.581 0.000 1.287 733 V CA 0.722 62.715 62.300 -0.512 0.000 1.302 733 V CB -0.822 30.346 31.823 -1.092 0.000 1.228 733 V HN 0.370 nan 8.190 nan 0.000 0.523 734 A N 0.781 123.217 122.820 -0.639 0.000 1.851 734 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 734 A C 2.118 179.667 177.584 -0.059 0.000 1.195 734 A CA 2.046 53.877 52.037 -0.344 0.000 0.622 734 A CB -0.604 18.194 19.000 -0.336 0.000 0.831 734 A HN 0.380 nan 8.150 nan 0.000 0.444 735 I N 0.166 120.758 120.570 0.036 0.000 2.163 735 I HA -0.158 4.011 4.170 -0.002 0.000 0.243 735 I C -0.425 175.732 176.117 0.067 0.000 1.085 735 I CA 1.695 63.069 61.300 0.124 0.000 1.347 735 I CB -2.376 35.707 38.000 0.138 0.000 1.044 735 I HN 0.188 nan 8.210 nan 0.000 0.408 736 P HA -0.111 nan 4.420 nan 0.000 0.217 736 P C 2.176 179.486 177.300 0.017 0.000 1.150 736 P CA 1.152 64.279 63.100 0.045 0.000 0.832 736 P CB -0.112 31.642 31.700 0.089 0.000 0.787 737 C N -1.327 117.931 119.300 -0.070 0.000 2.413 737 C HA -0.193 4.266 4.460 -0.002 0.000 0.277 737 C C 2.455 177.277 174.990 -0.280 0.000 1.228 737 C CA 0.963 59.854 59.018 -0.212 0.000 1.731 737 C CB -1.945 25.410 27.740 -0.641 0.000 2.042 737 C HN 0.171 nan 8.230 nan 0.000 0.468 738 Y N 0.920 121.185 120.300 -0.058 0.000 2.439 738 Y HA -0.077 4.473 4.550 -0.001 0.000 0.292 738 Y C 2.810 178.675 175.900 -0.059 0.000 1.130 738 Y CA 1.650 59.711 58.100 -0.064 0.000 1.254 738 Y CB -0.610 37.810 38.460 -0.065 0.000 1.000 738 Y HN 0.339 nan 8.280 nan 0.000 0.554 739 T N -0.999 113.598 114.554 0.072 0.000 2.737 739 T HA -0.158 4.191 4.350 -0.002 0.000 0.265 739 T C 1.916 176.589 174.700 -0.045 0.000 1.038 739 T CA 1.998 64.111 62.100 0.022 0.000 1.144 739 T CB -0.494 68.390 68.868 0.026 0.000 0.866 739 T HN 0.326 nan 8.240 nan 0.000 0.434 740 T N 2.319 116.838 114.554 -0.059 0.000 2.821 740 T HA 0.010 4.359 4.350 -0.002 0.000 0.267 740 T C 1.893 176.511 174.700 -0.136 0.000 1.046 740 T CA 0.628 62.658 62.100 -0.117 0.000 1.139 740 T CB -0.413 68.409 68.868 -0.077 0.000 0.871 740 T HN 0.080 nan 8.240 nan 0.000 0.454 741 L N 1.193 122.369 121.223 -0.079 0.000 2.046 741 L HA -0.077 4.263 4.340 -0.002 0.000 0.208 741 L C 2.486 179.323 176.870 -0.055 0.000 1.077 741 L CA 1.788 56.597 54.840 -0.052 0.000 0.747 741 L CB -1.096 40.952 42.059 -0.018 0.000 0.896 741 L HN 0.165 nan 8.230 nan 0.000 0.432 742 T N -0.937 113.586 114.554 -0.051 0.000 2.821 742 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 742 T C 1.806 176.438 174.700 -0.113 0.000 1.046 742 T CA 1.558 63.624 62.100 -0.057 0.000 1.139 742 T CB -0.129 68.717 68.868 -0.036 0.000 0.871 742 T HN 0.477 nan 8.240 nan 0.000 0.454 743 Q N 0.164 119.827 119.800 -0.228 0.000 2.084 743 Q HA 0.028 4.367 4.340 -0.002 0.000 0.202 743 Q C 2.260 178.001 176.000 -0.431 0.000 0.978 743 Q CA 1.214 56.742 55.803 -0.458 0.000 0.844 743 Q CB -0.244 27.937 28.738 -0.928 0.000 0.898 743 Q HN 0.514 nan 8.270 nan 0.000 0.426 744 I N -0.069 120.313 120.570 -0.313 0.000 2.406 744 I HA -0.114 4.055 4.170 -0.002 0.000 0.249 744 I C 0.577 176.686 176.117 -0.013 0.000 1.122 744 I CA 0.735 61.966 61.300 -0.116 0.000 1.431 744 I CB 0.344 38.308 38.000 -0.059 0.000 1.087 744 I HN 0.068 nan 8.210 nan 0.000 0.424 745 L N 1.205 122.424 121.223 -0.007 0.000 2.433 745 L HA 0.280 4.619 4.340 -0.002 0.000 0.256 745 L C -1.880 175.010 176.870 0.032 0.000 1.063 745 L CA -1.447 53.421 54.840 0.046 0.000 0.922 745 L CB 1.023 43.141 42.059 0.098 0.000 1.238 745 L HN -0.180 nan 8.230 nan 0.000 0.466 746 P HA -0.161 nan 4.420 nan 0.000 0.218 746 P C -1.354 175.972 177.300 0.045 0.000 1.154 746 P CA 1.454 64.571 63.100 0.028 0.000 0.872 746 P CB -0.575 31.148 31.700 0.038 0.000 0.790 747 P HA -0.097 nan 4.420 nan 0.000 0.228 747 P C 1.063 178.451 177.300 0.147 0.000 1.151 747 P CA 1.553 64.734 63.100 0.135 0.000 0.770 747 P CB -0.853 30.945 31.700 0.164 0.000 0.786 748 T N -4.297 110.276 114.554 0.030 0.000 3.129 748 T HA 0.045 4.394 4.350 -0.002 0.000 0.251 748 T C 1.562 176.082 174.700 -0.300 0.000 1.117 748 T CA -0.009 61.964 62.100 -0.212 0.000 1.034 748 T CB -0.608 68.198 68.868 -0.103 0.000 0.968 748 T HN 0.146 nan 8.240 nan 0.000 0.526 749 E N 2.047 122.166 120.200 -0.134 0.000 2.187 749 E HA -0.127 4.222 4.350 -0.002 0.000 0.199 749 E C -0.829 175.679 176.600 -0.154 0.000 1.004 749 E CA 1.247 57.585 56.400 -0.102 0.000 0.813 749 E CB -0.734 28.948 29.700 -0.030 0.000 0.736 749 E HN 0.452 nan 8.360 nan 0.000 0.468 750 P HA -0.153 nan 4.420 nan 0.000 0.219 750 P C 1.038 178.189 177.300 -0.248 0.000 1.146 750 P CA 1.043 64.050 63.100 -0.155 0.000 0.808 750 P CB 0.006 31.703 31.700 -0.005 0.000 0.779 751 L N -1.654 119.292 121.223 -0.461 0.000 2.056 751 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 751 L C 2.303 178.894 176.870 -0.466 0.000 1.078 751 L CA 0.981 55.523 54.840 -0.498 0.000 0.749 751 L CB -1.031 40.694 42.059 -0.558 0.000 0.901 751 L HN 0.023 nan 8.230 nan 0.000 0.433 752 L N 0.093 121.161 121.223 -0.259 0.000 2.046 752 L HA -0.196 4.144 4.340 -0.002 0.000 0.208 752 L C 2.484 179.312 176.870 -0.070 0.000 1.077 752 L CA 1.819 56.599 54.840 -0.100 0.000 0.747 752 L CB -0.536 41.523 42.059 -0.000 0.000 0.896 752 L HN 0.079 nan 8.230 nan 0.000 0.432 753 K N -0.477 119.881 120.400 -0.069 0.000 2.057 753 K HA -0.124 4.195 4.320 -0.002 0.000 0.207 753 K C 2.082 178.669 176.600 -0.021 0.000 1.049 753 K CA 1.428 57.698 56.287 -0.030 0.000 0.931 753 K CB -0.427 32.060 32.500 -0.022 0.000 0.714 753 K HN 0.495 nan 8.250 nan 0.000 0.440 754 A N 0.912 123.703 122.820 -0.047 0.000 1.933 754 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 754 A C 2.388 179.992 177.584 0.033 0.000 1.175 754 A CA 1.572 53.604 52.037 -0.007 0.000 0.628 754 A CB -1.081 17.912 19.000 -0.011 0.000 0.814 754 A HN 0.539 nan 8.150 nan 0.000 0.444 755 C N -0.399 118.886 119.300 -0.025 0.000 2.432 755 C HA -0.067 4.392 4.460 -0.002 0.000 0.277 755 C C 2.857 177.984 174.990 0.229 0.000 1.249 755 C CA 1.281 60.370 59.018 0.119 0.000 1.725 755 C CB -1.313 26.432 27.740 0.009 0.000 2.028 755 C HN 0.648 nan 8.230 nan 0.000 0.477 756 R N 0.452 121.026 120.500 0.122 0.000 2.091 756 R HA -0.124 4.216 4.340 -0.002 0.000 0.238 756 R C 1.785 178.118 176.300 0.055 0.000 1.136 756 R CA 2.020 58.180 56.100 0.099 0.000 0.959 756 R CB -0.430 29.903 30.300 0.054 0.000 0.856 756 R HN 0.591 nan 8.270 nan 0.000 0.437 757 D N 0.105 120.528 120.400 0.037 0.000 2.117 757 D HA -0.115 4.524 4.640 -0.002 0.000 0.197 757 D C 1.474 177.746 176.300 -0.047 0.000 0.987 757 D CA 1.008 55.000 54.000 -0.013 0.000 0.829 757 D CB -0.307 40.491 40.800 -0.003 0.000 0.961 757 D HN 0.157 nan 8.370 nan 0.000 0.460 758 N N 0.458 119.200 118.700 0.070 0.000 2.270 758 N HA -0.090 4.649 4.740 -0.002 0.000 0.181 758 N C 1.869 177.296 175.510 -0.138 0.000 1.016 758 N CA 0.147 53.240 53.050 0.073 0.000 0.870 758 N CB -0.186 38.564 38.487 0.438 0.000 0.979 758 N HN 0.167 nan 8.380 nan 0.000 0.431 759 L N 1.194 122.354 121.223 -0.105 0.000 2.046 759 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 759 L C 2.020 178.802 176.870 -0.145 0.000 1.077 759 L CA 1.628 56.341 54.840 -0.212 0.000 0.747 759 L CB -0.964 41.107 42.059 0.019 0.000 0.896 759 L HN -0.039 nan 8.230 nan 0.000 0.432 760 S N -0.603 115.012 115.700 -0.140 0.000 2.383 760 S HA -0.188 4.281 4.470 -0.002 0.000 0.229 760 S C 1.854 176.270 174.600 -0.306 0.000 1.030 760 S CA 1.142 59.240 58.200 -0.169 0.000 1.002 760 S CB -0.290 62.823 63.200 -0.144 0.000 0.829 760 S HN 0.545 nan 8.310 nan 0.000 0.467 761 Q N -0.132 119.349 119.800 -0.532 0.000 2.079 761 Q HA -0.054 4.285 4.340 -0.002 0.000 0.200 761 Q C 1.829 177.318 176.000 -0.853 0.000 0.974 761 Q CA 1.171 56.369 55.803 -1.009 0.000 0.840 761 Q CB -0.414 27.107 28.738 -2.028 0.000 0.898 761 Q HN 0.707 nan 8.270 nan 0.000 0.430 762 W N 1.443 122.447 121.300 -0.494 0.000 2.402 762 W HA -0.104 4.555 4.660 -0.001 0.000 0.286 762 W C 2.094 178.510 176.519 -0.171 0.000 1.221 762 W CA 0.599 57.803 57.345 -0.236 0.000 1.257 762 W CB 0.092 29.431 29.460 -0.201 0.000 1.120 762 W HN 0.267 nan 8.180 nan 0.000 0.551 763 E N 0.317 120.522 120.200 0.008 0.000 2.106 763 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 763 E C 1.893 178.468 176.600 -0.042 0.000 0.984 763 E CA 1.057 57.456 56.400 -0.003 0.000 0.806 763 E CB -0.177 29.504 29.700 -0.031 0.000 0.750 763 E HN 0.298 nan 8.360 nan 0.000 0.458 764 K N 0.396 120.718 120.400 -0.130 0.000 2.097 764 K HA -0.100 4.219 4.320 -0.002 0.000 0.205 764 K C 2.147 178.699 176.600 -0.080 0.000 1.050 764 K CA 0.890 57.097 56.287 -0.134 0.000 0.938 764 K CB 0.012 32.373 32.500 -0.231 0.000 0.718 764 K HN -0.025 nan 8.250 nan 0.000 0.442 765 V N 1.848 121.722 119.914 -0.066 0.000 2.295 765 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 765 V C 2.144 178.282 176.094 0.073 0.000 1.049 765 V CA 1.674 63.994 62.300 0.034 0.000 1.024 765 V CB -0.380 31.531 31.823 0.148 0.000 0.648 765 V HN 0.286 nan 8.190 nan 0.000 0.447 766 I N -0.430 120.195 120.570 0.091 0.000 2.335 766 I HA -0.233 3.936 4.170 -0.002 0.000 0.251 766 I C 2.417 178.557 176.117 0.039 0.000 1.129 766 I CA 1.480 62.825 61.300 0.076 0.000 1.402 766 I CB -0.368 37.678 38.000 0.076 0.000 1.069 766 I HN 0.217 nan 8.210 nan 0.000 0.424 767 R N 0.849 121.359 120.500 0.017 0.000 2.313 767 R HA 0.093 4.432 4.340 -0.002 0.000 0.199 767 R C 1.208 177.510 176.300 0.003 0.000 0.958 767 R CA 0.624 56.726 56.100 0.004 0.000 1.047 767 R CB 0.032 30.324 30.300 -0.013 0.000 0.955 767 R HN 0.502 nan 8.270 nan 0.000 0.481 768 G N 1.657 110.463 108.800 0.011 0.000 2.160 768 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.251 768 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.251 768 G C 0.262 175.161 174.900 -0.001 0.000 1.008 768 G CA 0.251 45.358 45.100 0.011 0.000 0.724 768 G HN 0.472 nan 8.290 nan 0.000 0.514 769 E N -0.251 119.939 120.200 -0.017 0.000 2.465 769 E HA 0.139 4.489 4.350 -0.002 0.000 0.195 769 E C 0.917 177.497 176.600 -0.033 0.000 1.028 769 E CA -0.168 56.214 56.400 -0.031 0.000 0.899 769 E CB 0.406 30.075 29.700 -0.052 0.000 1.032 769 E HN 0.754 nan 8.360 nan 0.000 0.468 770 E N 1.989 122.181 120.200 -0.013 0.000 2.413 770 E HA -0.011 4.338 4.350 -0.002 0.000 0.263 770 E C -0.012 176.599 176.600 0.018 0.000 1.015 770 E CA 0.261 56.666 56.400 0.009 0.000 0.916 770 E CB 0.650 30.375 29.700 0.042 0.000 0.947 770 E HN 0.023 nan 8.360 nan 0.000 0.440 771 T N 0.000 114.575 114.554 0.036 0.000 3.816 771 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 771 T CA 0.000 62.117 62.100 0.029 0.000 1.349 771 T CB 0.000 68.882 68.868 0.023 0.000 0.612 771 T HN 0.000 nan 8.240 nan 0.000 0.658