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 1rv0_1_M DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGLIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NNLERRIKNL NKKVDDGFLD VWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVKNLYE KARSQLRNNA KEIGNGCFEF YHKcDDAcME DATA SEQUENCE SVRNGTYDYP 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 501 G HA2 0.000 nan 3.960 nan 0.000 0.244 501 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 501 G C 0.000 174.902 174.900 0.003 0.000 0.946 501 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 502 L N 1.688 122.928 121.223 0.028 0.000 2.291 502 L HA 0.392 4.732 4.340 -0.000 0.000 0.214 502 L C 1.449 178.165 176.870 -0.258 0.000 1.120 502 L CA 1.548 56.330 54.840 -0.096 0.000 0.799 502 L CB -0.287 41.723 42.059 -0.082 0.000 0.925 502 L HN 0.555 nan 8.230 nan 0.000 0.446 503 F N -1.227 118.706 119.950 -0.029 0.000 2.654 503 F HA 0.394 4.921 4.527 -0.000 0.000 0.303 503 F C 1.799 177.604 175.800 0.008 0.000 1.099 503 F CA 0.261 58.254 58.000 -0.013 0.000 1.270 503 F CB 0.028 39.009 39.000 -0.033 0.000 1.024 503 F HN 0.045 nan 8.300 nan 0.000 0.548 504 G N 0.539 109.401 108.800 0.104 0.000 2.196 504 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.268 504 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.268 504 G C 1.267 176.141 174.900 -0.044 0.000 0.975 504 G CA 0.698 45.852 45.100 0.090 0.000 0.648 504 G HN 0.566 nan 8.290 nan 0.000 0.538 505 A N 0.106 122.802 122.820 -0.207 0.000 1.865 505 A HA 0.617 4.936 4.320 -0.000 0.000 0.216 505 A C 1.289 178.512 177.584 -0.602 0.000 1.315 505 A CA 0.845 52.439 52.037 -0.739 0.000 0.605 505 A CB -0.218 18.472 19.000 -0.518 0.000 0.984 505 A HN 0.783 nan 8.150 nan 0.000 0.470 506 I N 0.184 120.530 120.570 -0.373 0.000 2.741 506 I HA 0.156 4.326 4.170 -0.000 0.000 0.288 506 I C 1.312 177.294 176.117 -0.225 0.000 1.192 506 I CA 0.826 61.949 61.300 -0.295 0.000 1.426 506 I CB 0.445 38.319 38.000 -0.209 0.000 1.367 506 I HN 0.699 nan 8.210 nan 0.000 0.563 507 A N 4.321 127.011 122.820 -0.218 0.000 2.826 507 A HA -0.189 4.131 4.320 -0.000 0.000 0.274 507 A C 1.010 178.513 177.584 -0.135 0.000 1.443 507 A CA 1.193 53.140 52.037 -0.149 0.000 0.833 507 A CB -2.106 16.830 19.000 -0.106 0.000 1.023 507 A HN 1.042 nan 8.150 nan 0.000 0.600 508 G N -1.132 107.550 108.800 -0.197 0.000 2.851 508 G HA2 0.470 4.430 3.960 -0.000 0.000 0.208 508 G HA3 0.470 4.430 3.960 -0.000 0.000 0.208 508 G C 0.685 175.528 174.900 -0.096 0.000 1.894 508 G CA 0.350 45.370 45.100 -0.132 0.000 0.732 508 G HN 1.138 nan 8.290 nan 0.000 0.802 509 F N 0.294 120.169 119.950 -0.124 0.000 2.780 509 F HA 0.504 5.031 4.527 0.000 0.000 0.299 509 F C 0.755 176.446 175.800 -0.181 0.000 1.146 509 F CA -0.268 57.645 58.000 -0.146 0.000 1.428 509 F CB -0.029 38.866 39.000 -0.175 0.000 1.115 509 F HN -0.081 nan 8.300 nan 0.000 0.583 510 I N 1.351 121.618 120.570 -0.505 0.000 2.886 510 I HA 0.156 4.326 4.170 -0.000 0.000 0.311 510 I C 0.682 176.626 176.117 -0.289 0.000 1.287 510 I CA -0.293 60.760 61.300 -0.411 0.000 0.995 510 I CB 0.160 37.777 38.000 -0.638 0.000 1.962 510 I HN 0.102 nan 8.210 nan 0.000 0.586 511 E N 2.408 122.513 120.200 -0.160 0.000 2.257 511 E HA -0.244 4.106 4.350 -0.000 0.000 0.229 511 E C 1.226 177.756 176.600 -0.116 0.000 1.089 511 E CA 1.788 58.123 56.400 -0.108 0.000 0.947 511 E CB -0.063 29.610 29.700 -0.046 0.000 0.808 511 E HN 0.726 nan 8.360 nan 0.000 0.471 512 G N -1.064 107.667 108.800 -0.116 0.000 2.816 512 G HA2 0.589 4.549 3.960 -0.000 0.000 0.288 512 G HA3 0.589 4.549 3.960 -0.000 0.000 0.288 512 G C -0.623 174.157 174.900 -0.199 0.000 1.334 512 G CA -0.330 44.707 45.100 -0.106 0.000 0.978 512 G HN 0.258 nan 8.290 nan 0.000 0.493 513 G N -1.739 106.976 108.800 -0.141 0.000 2.491 513 G HA2 0.526 4.486 3.960 -0.000 0.000 0.327 513 G HA3 0.526 4.486 3.960 -0.000 0.000 0.327 513 G C -1.289 173.618 174.900 0.012 0.000 1.189 513 G CA -0.640 44.340 45.100 -0.201 0.000 0.956 513 G HN 0.386 nan 8.290 nan 0.000 0.491 514 W N 1.303 122.606 121.300 0.004 0.000 2.318 514 W HA 0.339 4.999 4.660 -0.000 0.000 0.315 514 W C 1.219 177.664 176.519 -0.123 0.000 1.033 514 W CA -1.059 56.278 57.345 -0.013 0.000 1.275 514 W CB 0.623 30.133 29.460 0.084 0.000 1.250 514 W HN 0.702 nan 8.180 nan 0.000 0.421 515 T N -1.445 113.162 114.554 0.089 0.000 3.035 515 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 515 T C 1.869 176.472 174.700 -0.161 0.000 1.109 515 T CA 1.394 63.481 62.100 -0.022 0.000 1.119 515 T CB 0.025 68.887 68.868 -0.010 0.000 0.900 515 T HN 0.421 nan 8.240 nan 0.000 0.503 516 G N 0.948 109.523 108.800 -0.374 0.000 2.484 516 G HA2 0.141 4.101 3.960 -0.000 0.000 0.218 516 G HA3 0.141 4.101 3.960 -0.000 0.000 0.218 516 G C 0.464 174.800 174.900 -0.940 0.000 1.130 516 G CA -0.071 44.493 45.100 -0.892 0.000 0.784 516 G HN 0.548 nan 8.290 nan 0.000 0.543 517 L N 2.054 122.950 121.223 -0.546 0.000 2.315 517 L HA 0.399 4.739 4.340 -0.000 0.000 0.283 517 L C 0.381 177.203 176.870 -0.080 0.000 1.089 517 L CA -0.475 54.280 54.840 -0.142 0.000 0.833 517 L CB 0.866 43.044 42.059 0.198 0.000 1.170 517 L HN 0.229 nan 8.230 nan 0.000 0.442 518 I N 1.048 121.580 120.570 -0.064 0.000 3.376 518 I HA 0.359 4.529 4.170 -0.000 0.000 0.326 518 I C -0.403 175.683 176.117 -0.051 0.000 1.538 518 I CA 0.073 61.338 61.300 -0.059 0.000 0.989 518 I CB 0.143 38.102 38.000 -0.069 0.000 1.413 518 I HN 0.462 nan 8.210 nan 0.000 0.547 519 D N 1.338 121.718 120.400 -0.034 0.000 2.479 519 D HA 0.406 5.046 4.640 -0.000 0.000 0.221 519 D C 1.098 177.343 176.300 -0.091 0.000 1.104 519 D CA 0.739 54.714 54.000 -0.041 0.000 0.849 519 D CB 2.483 43.289 40.800 0.011 0.000 1.072 519 D HN 0.557 nan 8.370 nan 0.000 0.502 520 G N -0.796 107.942 108.800 -0.104 0.000 2.554 520 G HA2 0.172 4.132 3.960 -0.000 0.000 0.306 520 G HA3 0.172 4.132 3.960 -0.000 0.000 0.306 520 G C -0.757 174.040 174.900 -0.170 0.000 1.320 520 G CA -0.559 44.419 45.100 -0.204 0.000 0.800 520 G HN -0.109 nan 8.290 nan 0.000 0.481 521 W N -0.295 120.771 121.300 -0.390 0.000 2.494 521 W HA 0.287 4.947 4.660 -0.000 0.000 0.286 521 W C 0.243 176.483 176.519 -0.466 0.000 1.218 521 W CA 0.491 57.492 57.345 -0.574 0.000 1.313 521 W CB -0.318 28.541 29.460 -1.001 0.000 1.105 521 W HN 0.333 nan 8.180 nan 0.000 0.561 522 Y N -0.440 119.938 120.300 0.131 0.000 2.468 522 Y HA 0.702 5.252 4.550 -0.000 0.000 0.342 522 Y C 0.774 176.635 175.900 -0.064 0.000 1.021 522 Y CA -0.732 57.353 58.100 -0.025 0.000 1.079 522 Y CB 1.670 40.092 38.460 -0.063 0.000 1.226 522 Y HN -0.165 nan 8.280 nan 0.000 0.460 523 G N 0.610 109.425 108.800 0.025 0.000 2.489 523 G HA2 0.515 4.475 3.960 -0.000 0.000 0.305 523 G HA3 0.515 4.475 3.960 -0.000 0.000 0.305 523 G C -2.369 172.512 174.900 -0.032 0.000 1.311 523 G CA -0.922 44.130 45.100 -0.080 0.000 0.813 523 G HN 0.435 nan 8.290 nan 0.000 0.480 524 Y N -1.103 119.476 120.300 0.464 0.000 2.598 524 Y HA 0.670 5.220 4.550 -0.000 0.000 0.340 524 Y C 1.083 177.186 175.900 0.339 0.000 1.038 524 Y CA -0.953 57.433 58.100 0.477 0.000 1.100 524 Y CB 1.855 40.499 38.460 0.306 0.000 1.281 524 Y HN 0.681 nan 8.280 nan 0.000 0.488 525 H N 0.695 119.865 119.070 0.166 0.000 2.320 525 H HA 0.074 4.630 4.556 -0.000 0.000 0.318 525 H C -0.246 174.942 175.328 -0.235 0.000 1.098 525 H CA 1.756 57.540 56.048 -0.440 0.000 1.569 525 H CB 0.263 29.460 29.762 -0.941 0.000 1.506 525 H HN 0.888 nan 8.280 nan 0.000 0.632 526 H N 0.566 119.766 119.070 0.218 0.000 4.532 526 H HA -0.175 4.381 4.556 -0.000 0.000 0.283 526 H C -1.207 174.214 175.328 0.155 0.000 0.624 526 H CA 0.699 56.836 56.048 0.149 0.000 0.773 526 H CB -1.256 28.529 29.762 0.039 0.000 1.072 526 H HN 0.599 nan 8.280 nan 0.000 0.316 527 Q N 4.091 123.973 119.800 0.136 0.000 3.064 527 Q HA 0.231 4.571 4.340 -0.000 0.000 0.258 527 Q C -0.746 175.315 176.000 0.102 0.000 0.972 527 Q CA -0.575 55.251 55.803 0.039 0.000 0.761 527 Q CB 0.509 29.243 28.738 -0.007 0.000 1.281 527 Q HN 0.607 nan 8.270 nan 0.000 0.455 528 N N 0.543 119.353 118.700 0.183 0.000 2.413 528 N HA 0.044 4.784 4.740 -0.000 0.000 0.266 528 N C 0.624 176.161 175.510 0.046 0.000 1.238 528 N CA 0.027 53.131 53.050 0.089 0.000 0.972 528 N CB 0.952 39.484 38.487 0.076 0.000 1.210 528 N HN 0.394 nan 8.380 nan 0.000 0.547 529 E N -0.434 119.777 120.200 0.017 0.000 2.265 529 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 529 E C 0.839 177.448 176.600 0.015 0.000 0.996 529 E CA 0.935 57.343 56.400 0.014 0.000 0.832 529 E CB 0.032 29.736 29.700 0.008 0.000 0.756 529 E HN 0.626 nan 8.360 nan 0.000 0.491 530 Q N -0.282 119.531 119.800 0.021 0.000 2.425 530 Q HA 0.152 4.491 4.340 -0.000 0.000 0.204 530 Q C 0.470 176.489 176.000 0.031 0.000 0.933 530 Q CA 0.306 56.122 55.803 0.021 0.000 0.939 530 Q CB 1.051 29.797 28.738 0.014 0.000 1.044 530 Q HN 0.176 nan 8.270 nan 0.000 0.513 531 G N -0.240 108.583 108.800 0.038 0.000 2.375 531 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.663 531 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.663 531 G C -0.732 174.155 174.900 -0.021 0.000 1.391 531 G CA -0.761 44.346 45.100 0.011 0.000 0.949 531 G HN 0.030 nan 8.290 nan 0.000 0.646 532 S N -1.025 114.589 115.700 -0.144 0.000 2.552 532 S HA 0.986 5.455 4.470 -0.000 0.000 0.271 532 S C 0.944 175.196 174.600 -0.580 0.000 1.168 532 S CA 0.962 58.914 58.200 -0.413 0.000 1.026 532 S CB 1.103 64.171 63.200 -0.220 0.000 1.120 532 S HN 2.461 nan 8.310 nan 0.000 0.514 533 G N -0.923 107.320 108.800 -0.929 0.000 2.350 533 G HA2 0.331 4.291 3.960 -0.000 0.000 0.282 533 G HA3 0.331 4.291 3.960 -0.000 0.000 0.282 533 G C -2.424 171.850 174.900 -1.044 0.000 1.314 533 G CA -0.857 43.825 45.100 -0.697 0.000 0.915 533 G HN 0.475 nan 8.290 nan 0.000 0.499 534 Y N -0.505 119.599 120.300 -0.327 0.000 2.581 534 Y HA 0.818 5.368 4.550 0.000 0.000 0.345 534 Y C 0.429 176.352 175.900 0.039 0.000 1.036 534 Y CA -0.068 57.925 58.100 -0.178 0.000 1.042 534 Y CB 2.621 40.993 38.460 -0.147 0.000 1.289 534 Y HN 1.441 nan 8.280 nan 0.000 0.471 535 A N 0.883 123.901 122.820 0.331 0.000 2.555 535 A HA 0.812 5.132 4.320 -0.000 0.000 0.297 535 A C -1.649 176.128 177.584 0.321 0.000 1.060 535 A CA -0.382 51.830 52.037 0.293 0.000 0.710 535 A CB 0.637 19.813 19.000 0.294 0.000 1.282 535 A HN 1.007 nan 8.150 nan 0.000 0.399 536 A N 1.199 124.148 122.820 0.215 0.000 2.310 536 A HA 0.619 4.939 4.320 -0.000 0.000 0.299 536 A C -0.288 177.399 177.584 0.171 0.000 1.147 536 A CA -0.284 51.845 52.037 0.154 0.000 0.818 536 A CB 0.465 19.508 19.000 0.072 0.000 1.096 536 A HN 0.796 nan 8.150 nan 0.000 0.495 537 D N 1.943 122.416 120.400 0.122 0.000 2.470 537 D HA 0.111 4.751 4.640 -0.000 0.000 0.226 537 D C 1.139 177.523 176.300 0.139 0.000 1.196 537 D CA -0.014 54.092 54.000 0.176 0.000 0.979 537 D CB 0.449 41.311 40.800 0.102 0.000 1.059 537 D HN 0.410 nan 8.370 nan 0.000 0.515 538 Q N 2.426 122.298 119.800 0.120 0.000 2.173 538 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 538 Q C 1.506 177.558 176.000 0.087 0.000 0.989 538 Q CA 1.238 57.086 55.803 0.075 0.000 0.872 538 Q CB -0.192 28.583 28.738 0.063 0.000 0.909 538 Q HN 0.363 nan 8.270 nan 0.000 0.420 539 K N 1.180 121.649 120.400 0.115 0.000 1.978 539 K HA -0.128 4.192 4.320 -0.000 0.000 0.214 539 K C 2.164 178.846 176.600 0.137 0.000 1.049 539 K CA 2.186 58.542 56.287 0.115 0.000 0.939 539 K CB -0.588 31.984 32.500 0.120 0.000 0.721 539 K HN 0.247 nan 8.250 nan 0.000 0.441 540 S N -1.218 114.586 115.700 0.175 0.000 2.402 540 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 540 S C 2.095 176.903 174.600 0.346 0.000 1.021 540 S CA 1.494 59.838 58.200 0.240 0.000 0.974 540 S CB -0.830 62.511 63.200 0.235 0.000 0.800 540 S HN 0.357 nan 8.310 nan 0.000 0.484 541 T N 1.876 116.571 114.554 0.235 0.000 2.708 541 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 541 T C 1.967 176.706 174.700 0.065 0.000 1.037 541 T CA 1.798 63.935 62.100 0.061 0.000 1.146 541 T CB -0.473 68.341 68.868 -0.091 0.000 0.865 541 T HN 0.464 nan 8.240 nan 0.000 0.435 542 Q N 1.520 121.353 119.800 0.054 0.000 2.020 542 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 542 Q C 2.026 178.099 176.000 0.121 0.000 0.982 542 Q CA 1.765 57.593 55.803 0.041 0.000 0.838 542 Q CB -0.688 28.070 28.738 0.033 0.000 0.899 542 Q HN 0.421 nan 8.270 nan 0.000 0.423 543 N N -0.358 118.438 118.700 0.160 0.000 2.192 543 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 543 N C 1.270 176.968 175.510 0.314 0.000 1.013 543 N CA 1.491 54.660 53.050 0.198 0.000 0.863 543 N CB -0.333 38.264 38.487 0.184 0.000 0.990 543 N HN 0.422 nan 8.380 nan 0.000 0.430 544 A N 0.244 123.308 122.820 0.407 0.000 1.898 544 A HA 0.018 4.337 4.320 -0.000 0.000 0.214 544 A C 2.153 180.126 177.584 0.648 0.000 1.183 544 A CA 0.706 53.131 52.037 0.647 0.000 0.622 544 A CB -0.473 18.977 19.000 0.751 0.000 0.824 544 A HN 0.211 nan 8.150 nan 0.000 0.444 545 I N 0.222 121.047 120.570 0.425 0.000 2.226 545 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 545 I C 1.789 178.015 176.117 0.181 0.000 1.100 545 I CA 1.504 62.935 61.300 0.218 0.000 1.374 545 I CB -0.442 37.512 38.000 -0.076 0.000 1.057 545 I HN 0.284 nan 8.210 nan 0.000 0.413 546 D N 0.886 121.376 120.400 0.150 0.000 2.117 546 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 546 D C 2.168 178.521 176.300 0.089 0.000 0.987 546 D CA 1.636 55.696 54.000 0.099 0.000 0.829 546 D CB -0.630 40.222 40.800 0.087 0.000 0.961 546 D HN 0.403 nan 8.370 nan 0.000 0.460 547 G N 1.448 110.319 108.800 0.118 0.000 2.433 547 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 547 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 547 G C 1.594 176.458 174.900 -0.060 0.000 1.186 547 G CA 0.325 45.415 45.100 -0.017 0.000 0.779 547 G HN 0.151 nan 8.290 nan 0.000 0.543 548 I N 1.529 122.128 120.570 0.050 0.000 2.286 548 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 548 I C 2.875 179.033 176.117 0.069 0.000 1.115 548 I CA 1.426 62.763 61.300 0.063 0.000 1.392 548 I CB -1.598 36.555 38.000 0.255 0.000 1.065 548 I HN 0.108 nan 8.210 nan 0.000 0.418 549 T N 0.714 115.322 114.554 0.091 0.000 2.746 549 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 549 T C 1.790 176.505 174.700 0.024 0.000 1.039 549 T CA 1.808 63.944 62.100 0.059 0.000 1.142 549 T CB -0.362 68.537 68.868 0.051 0.000 0.866 549 T HN 0.293 nan 8.240 nan 0.000 0.444 550 N N 0.611 119.317 118.700 0.010 0.000 2.120 550 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 550 N C 1.810 177.307 175.510 -0.022 0.000 1.024 550 N CA 1.130 54.175 53.050 -0.009 0.000 0.852 550 N CB -0.064 38.410 38.487 -0.020 0.000 1.003 550 N HN 0.333 nan 8.380 nan 0.000 0.424 551 K N 0.202 120.576 120.400 -0.042 0.000 2.009 551 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 551 K C 1.718 178.305 176.600 -0.021 0.000 1.049 551 K CA 1.472 57.728 56.287 -0.051 0.000 0.929 551 K CB -0.299 32.149 32.500 -0.088 0.000 0.714 551 K HN -0.008 nan 8.250 nan 0.000 0.440 552 V N 2.391 122.302 119.914 -0.004 0.000 2.282 552 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 552 V C 2.022 178.118 176.094 0.003 0.000 1.057 552 V CA 2.178 64.483 62.300 0.007 0.000 1.032 552 V CB -0.715 31.123 31.823 0.024 0.000 0.645 552 V HN 0.438 nan 8.190 nan 0.000 0.447 553 N N -0.132 118.570 118.700 0.003 0.000 2.244 553 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 553 N C 2.054 177.563 175.510 -0.001 0.000 1.016 553 N CA 1.495 54.545 53.050 0.001 0.000 0.866 553 N CB -0.274 38.214 38.487 0.002 0.000 0.980 553 N HN 0.413 nan 8.380 nan 0.000 0.430 554 S N 0.185 115.883 115.700 -0.004 0.000 2.387 554 S HA -0.003 4.467 4.470 -0.000 0.000 0.226 554 S C 2.205 176.808 174.600 0.004 0.000 1.026 554 S CA 0.367 58.566 58.200 -0.002 0.000 0.972 554 S CB -0.031 63.163 63.200 -0.010 0.000 0.814 554 S HN 0.062 nan 8.310 nan 0.000 0.477 555 V N 1.731 121.646 119.914 0.002 0.000 2.261 555 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 555 V C 2.114 178.214 176.094 0.010 0.000 1.047 555 V CA 1.479 63.785 62.300 0.010 0.000 1.015 555 V CB -0.570 31.257 31.823 0.006 0.000 0.642 555 V HN 0.348 nan 8.190 nan 0.000 0.446 556 I N 0.141 120.712 120.570 0.000 0.000 2.226 556 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 556 I C 2.436 178.545 176.117 -0.013 0.000 1.100 556 I CA 1.404 62.697 61.300 -0.010 0.000 1.374 556 I CB -0.751 37.241 38.000 -0.014 0.000 1.057 556 I HN 0.381 nan 8.210 nan 0.000 0.413 557 E N 0.217 120.415 120.200 -0.004 0.000 2.097 557 E HA -0.255 4.094 4.350 -0.000 0.000 0.196 557 E C 2.111 178.713 176.600 0.003 0.000 1.000 557 E CA 1.072 57.471 56.400 -0.002 0.000 0.804 557 E CB -0.081 29.622 29.700 0.006 0.000 0.740 557 E HN 0.367 nan 8.360 nan 0.000 0.454 558 K N 0.249 120.660 120.400 0.018 0.000 2.002 558 K HA -0.045 4.275 4.320 -0.000 0.000 0.209 558 K C 1.086 177.700 176.600 0.025 0.000 1.048 558 K CA 0.724 57.038 56.287 0.045 0.000 0.930 558 K CB -0.259 32.286 32.500 0.075 0.000 0.714 558 K HN 0.174 nan 8.250 nan 0.000 0.438 559 M N 3.257 122.857 119.600 -0.001 0.000 2.628 559 M HA 0.030 4.510 4.480 -0.000 0.000 0.326 559 M C 0.102 176.302 176.300 -0.167 0.000 1.613 559 M CA -0.102 55.145 55.300 -0.090 0.000 1.387 559 M CB -1.197 31.371 32.600 -0.053 0.000 1.761 559 M HN 0.021 nan 8.290 nan 0.000 0.459 560 N N 1.673 120.229 118.700 -0.239 0.000 2.202 560 N HA 0.058 4.798 4.740 -0.000 0.000 0.218 560 N C 0.072 175.423 175.510 -0.265 0.000 1.328 560 N CA 0.679 53.599 53.050 -0.216 0.000 0.884 560 N CB 0.512 38.867 38.487 -0.220 0.000 1.106 560 N HN 0.445 nan 8.380 nan 0.000 0.439 561 T N 0.930 115.315 114.554 -0.281 0.000 2.907 561 T HA 0.183 4.533 4.350 -0.000 0.000 0.284 561 T C 0.149 174.504 174.700 -0.576 0.000 1.004 561 T CA -0.447 61.392 62.100 -0.436 0.000 1.063 561 T CB 1.270 69.809 68.868 -0.548 0.000 0.992 561 T HN 0.249 nan 8.240 nan 0.000 0.483 562 Q N 1.607 121.092 119.800 -0.525 0.000 2.290 562 Q HA 0.440 4.780 4.340 -0.000 0.000 0.259 562 Q C -0.547 175.151 176.000 -0.503 0.000 0.941 562 Q CA -0.424 55.142 55.803 -0.396 0.000 0.912 562 Q CB 0.726 29.326 28.738 -0.230 0.000 1.244 562 Q HN 0.637 nan 8.270 nan 0.000 0.441 563 F N 0.120 120.030 119.950 -0.066 0.000 2.422 563 F HA 0.239 4.766 4.527 -0.000 0.000 0.235 563 F C 0.840 176.618 175.800 -0.037 0.000 1.125 563 F CA -0.128 57.843 58.000 -0.047 0.000 0.977 563 F CB 0.374 39.348 39.000 -0.044 0.000 1.085 563 F HN 0.260 nan 8.300 nan 0.000 0.635 564 T N 0.834 115.509 114.554 0.202 0.000 2.815 564 T HA 0.709 5.059 4.350 -0.000 0.000 0.289 564 T C -1.032 173.707 174.700 0.065 0.000 1.000 564 T CA -0.546 61.609 62.100 0.092 0.000 0.958 564 T CB 1.117 70.028 68.868 0.073 0.000 0.944 564 T HN 0.403 nan 8.240 nan 0.000 0.442 565 A N 3.436 126.281 122.820 0.041 0.000 2.363 565 A HA 0.782 5.101 4.320 -0.000 0.000 0.296 565 A C -0.075 177.527 177.584 0.031 0.000 1.237 565 A CA -0.714 51.344 52.037 0.037 0.000 0.773 565 A CB 0.499 19.517 19.000 0.031 0.000 1.153 565 A HN 0.828 nan 8.150 nan 0.000 0.473 566 V N 0.385 120.316 119.914 0.029 0.000 3.046 566 V HA 1.007 5.127 4.120 -0.000 0.000 0.316 566 V C 0.656 176.766 176.094 0.027 0.000 1.104 566 V CA -0.200 62.114 62.300 0.023 0.000 1.006 566 V CB 1.170 32.999 31.823 0.010 0.000 1.058 566 V HN 1.076 nan 8.190 nan 0.000 0.440 567 G N 0.817 109.630 108.800 0.022 0.000 2.563 567 G HA2 0.593 4.553 3.960 -0.000 0.000 0.283 567 G HA3 0.593 4.553 3.960 -0.000 0.000 0.283 567 G C -0.657 174.231 174.900 -0.021 0.000 1.309 567 G CA -0.875 44.242 45.100 0.027 0.000 1.022 567 G HN 0.867 nan 8.290 nan 0.000 0.501 568 K N -0.290 120.079 120.400 -0.052 0.000 2.464 568 K HA 0.337 4.657 4.320 -0.000 0.000 0.253 568 K C -0.844 175.519 176.600 -0.394 0.000 0.933 568 K CA -0.650 55.483 56.287 -0.258 0.000 0.801 568 K CB 3.038 35.325 32.500 -0.354 0.000 1.271 568 K HN 0.559 nan 8.250 nan 0.000 0.430 569 E N 1.603 121.529 120.200 -0.457 0.000 2.250 569 E HA 0.483 4.833 4.350 -0.000 0.000 0.265 569 E C -1.241 174.952 176.600 -0.677 0.000 1.033 569 E CA -0.582 55.620 56.400 -0.330 0.000 0.888 569 E CB 0.822 30.426 29.700 -0.160 0.000 1.151 569 E HN 0.282 nan 8.360 nan 0.000 0.412 570 F N 1.105 121.062 119.950 0.011 0.000 2.601 570 F HA 0.219 4.746 4.527 0.000 0.000 0.309 570 F C 0.062 175.867 175.800 0.008 0.000 1.089 570 F CA -1.037 56.969 58.000 0.010 0.000 0.940 570 F CB 1.334 40.340 39.000 0.011 0.000 1.273 570 F HN 0.432 nan 8.300 nan 0.000 0.450 571 N N -0.387 118.420 118.700 0.179 0.000 2.413 571 N HA 0.198 4.938 4.740 -0.000 0.000 0.266 571 N C 0.372 175.942 175.510 0.099 0.000 1.238 571 N CA -0.580 52.531 53.050 0.103 0.000 0.972 571 N CB 0.267 38.794 38.487 0.066 0.000 1.210 571 N HN 0.565 nan 8.380 nan 0.000 0.547 572 N N -0.384 118.354 118.700 0.063 0.000 2.588 572 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 572 N C 0.338 175.871 175.510 0.039 0.000 1.094 572 N CA 1.144 54.222 53.050 0.047 0.000 0.921 572 N CB -0.204 38.302 38.487 0.032 0.000 0.959 572 N HN 0.612 nan 8.380 nan 0.000 0.448 573 L N -0.630 120.620 121.223 0.045 0.000 2.818 573 L HA 0.283 4.623 4.340 -0.000 0.000 0.243 573 L C 0.005 176.899 176.870 0.039 0.000 1.185 573 L CA 0.047 54.907 54.840 0.034 0.000 0.988 573 L CB 0.094 42.171 42.059 0.030 0.000 1.292 573 L HN 0.192 nan 8.230 nan 0.000 0.519 574 E N -0.394 119.838 120.200 0.055 0.000 3.646 574 E HA 0.090 4.440 4.350 -0.000 0.000 0.211 574 E C 0.875 177.447 176.600 -0.046 0.000 1.034 574 E CA -0.216 56.211 56.400 0.045 0.000 1.341 574 E CB 0.797 30.599 29.700 0.171 0.000 1.202 574 E HN 0.042 nan 8.360 nan 0.000 0.447 575 R N 1.232 121.704 120.500 -0.047 0.000 2.092 575 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 575 R C 1.740 177.957 176.300 -0.137 0.000 1.119 575 R CA 1.638 57.689 56.100 -0.083 0.000 0.970 575 R CB 0.065 30.340 30.300 -0.042 0.000 0.864 575 R HN 0.137 nan 8.270 nan 0.000 0.440 576 R N -0.364 120.069 120.500 -0.112 0.000 2.066 576 R HA 0.017 4.357 4.340 -0.000 0.000 0.232 576 R C 2.319 178.510 176.300 -0.182 0.000 1.131 576 R CA 1.845 57.876 56.100 -0.116 0.000 0.955 576 R CB -0.478 29.779 30.300 -0.070 0.000 0.851 576 R HN 0.228 nan 8.270 nan 0.000 0.432 577 I N 1.095 121.534 120.570 -0.219 0.000 2.286 577 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 577 I C 2.608 178.334 176.117 -0.652 0.000 1.115 577 I CA 1.244 62.364 61.300 -0.300 0.000 1.392 577 I CB -0.365 37.511 38.000 -0.206 0.000 1.065 577 I HN 0.162 nan 8.210 nan 0.000 0.418 578 K N 1.223 121.050 120.400 -0.955 0.000 2.057 578 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 578 K C 1.859 178.182 176.600 -0.462 0.000 1.049 578 K CA 1.652 57.249 56.287 -1.151 0.000 0.931 578 K CB -0.019 32.071 32.500 -0.683 0.000 0.714 578 K HN 0.288 nan 8.250 nan 0.000 0.440 579 N N 1.178 119.706 118.700 -0.286 0.000 2.270 579 N HA -0.129 4.611 4.740 -0.000 0.000 0.181 579 N C 1.755 177.187 175.510 -0.129 0.000 1.016 579 N CA 0.561 53.518 53.050 -0.155 0.000 0.870 579 N CB -0.153 38.267 38.487 -0.110 0.000 0.979 579 N HN 0.235 nan 8.380 nan 0.000 0.431 580 L N 0.925 122.057 121.223 -0.152 0.000 2.046 580 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 580 L C 1.921 178.753 176.870 -0.064 0.000 1.077 580 L CA 1.401 56.184 54.840 -0.096 0.000 0.747 580 L CB -0.243 41.764 42.059 -0.088 0.000 0.896 580 L HN 0.110 nan 8.230 nan 0.000 0.432 581 N N 0.092 118.737 118.700 -0.092 0.000 2.289 581 N HA -0.255 4.485 4.740 -0.000 0.000 0.184 581 N C 1.842 177.376 175.510 0.041 0.000 1.016 581 N CA 1.305 54.367 53.050 0.019 0.000 0.872 581 N CB -0.031 38.516 38.487 0.101 0.000 0.973 581 N HN 0.226 nan 8.380 nan 0.000 0.433 582 K N 0.509 120.904 120.400 -0.008 0.000 2.076 582 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 582 K C 1.887 178.489 176.600 0.003 0.000 1.051 582 K CA 0.802 57.097 56.287 0.014 0.000 0.949 582 K CB -0.068 32.428 32.500 -0.007 0.000 0.726 582 K HN 0.070 nan 8.250 nan 0.000 0.443 583 K N 0.529 120.913 120.400 -0.026 0.000 2.147 583 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 583 K C 1.767 178.332 176.600 -0.058 0.000 1.049 583 K CA 1.128 57.387 56.287 -0.047 0.000 0.936 583 K CB 0.138 32.601 32.500 -0.061 0.000 0.722 583 K HN -0.017 nan 8.250 nan 0.000 0.446 584 V N 1.551 121.455 119.914 -0.018 0.000 2.453 584 V HA -0.190 3.929 4.120 -0.000 0.000 0.247 584 V C 1.627 177.785 176.094 0.108 0.000 1.048 584 V CA 1.849 64.154 62.300 0.009 0.000 1.049 584 V CB -0.312 31.578 31.823 0.112 0.000 0.672 584 V HN 0.362 nan 8.190 nan 0.000 0.457 585 D N -0.074 120.402 120.400 0.127 0.000 2.123 585 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 585 D C 1.864 178.244 176.300 0.134 0.000 0.976 585 D CA 1.170 55.273 54.000 0.172 0.000 0.831 585 D CB -0.229 40.653 40.800 0.136 0.000 0.974 585 D HN 0.374 nan 8.370 nan 0.000 0.469 586 D N 0.298 120.736 120.400 0.063 0.000 2.144 586 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 586 D C 2.115 178.420 176.300 0.007 0.000 0.978 586 D CA 0.989 55.013 54.000 0.040 0.000 0.833 586 D CB -0.448 40.359 40.800 0.010 0.000 0.961 586 D HN 0.229 nan 8.370 nan 0.000 0.470 587 G N 0.033 108.791 108.800 -0.071 0.000 2.433 587 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 587 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 587 G C 1.539 176.338 174.900 -0.169 0.000 1.186 587 G CA 0.182 45.164 45.100 -0.196 0.000 0.779 587 G HN 0.244 nan 8.290 nan 0.000 0.543 588 F N -0.041 119.943 119.950 0.056 0.000 2.234 588 F HA 0.035 4.561 4.527 -0.000 0.000 0.299 588 F C 2.418 178.340 175.800 0.203 0.000 1.087 588 F CA 0.381 58.451 58.000 0.116 0.000 1.340 588 F CB -0.097 39.035 39.000 0.219 0.000 1.031 588 F HN 0.134 nan 8.300 nan 0.000 0.500 589 L N 0.502 121.923 121.223 0.331 0.000 1.994 589 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 589 L C 1.891 178.887 176.870 0.209 0.000 1.071 589 L CA 1.970 56.972 54.840 0.270 0.000 0.745 589 L CB -0.980 41.183 42.059 0.174 0.000 0.892 589 L HN -0.028 nan 8.230 nan 0.000 0.431 590 D N -0.673 119.797 120.400 0.116 0.000 2.117 590 D HA -0.168 4.471 4.640 -0.000 0.000 0.197 590 D C 2.352 178.694 176.300 0.071 0.000 0.987 590 D CA 1.661 55.706 54.000 0.075 0.000 0.829 590 D CB -0.400 40.404 40.800 0.007 0.000 0.961 590 D HN 0.309 nan 8.370 nan 0.000 0.460 591 V N 0.097 120.009 119.914 -0.003 0.000 2.255 591 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 591 V C 2.183 178.229 176.094 -0.080 0.000 1.051 591 V CA 1.583 63.810 62.300 -0.122 0.000 1.018 591 V CB -0.678 30.988 31.823 -0.262 0.000 0.641 591 V HN 0.282 nan 8.190 nan 0.000 0.445 592 W N -0.052 121.346 121.300 0.164 0.000 2.402 592 W HA -0.130 4.530 4.660 0.000 0.000 0.286 592 W C 2.620 179.208 176.519 0.115 0.000 1.221 592 W CA 1.355 58.780 57.345 0.133 0.000 1.257 592 W CB -0.629 28.893 29.460 0.103 0.000 1.120 592 W HN 0.121 nan 8.180 nan 0.000 0.551 593 T N -0.701 114.038 114.554 0.308 0.000 2.821 593 T HA -0.266 4.084 4.350 -0.000 0.000 0.267 593 T C 1.309 176.119 174.700 0.183 0.000 1.046 593 T CA 1.465 63.692 62.100 0.212 0.000 1.139 593 T CB -0.571 68.394 68.868 0.162 0.000 0.871 593 T HN 0.223 nan 8.240 nan 0.000 0.454 594 Y N 2.709 123.039 120.300 0.050 0.000 2.089 594 Y HA -0.186 4.364 4.550 -0.000 0.000 0.282 594 Y C 2.277 178.189 175.900 0.020 0.000 1.139 594 Y CA 1.461 59.569 58.100 0.013 0.000 1.123 594 Y CB -0.488 37.955 38.460 -0.028 0.000 0.980 594 Y HN 0.069 nan 8.280 nan 0.000 0.493 595 N N 0.681 119.494 118.700 0.188 0.000 2.060 595 N HA -0.255 4.485 4.740 -0.000 0.000 0.195 595 N C 1.945 177.485 175.510 0.050 0.000 1.028 595 N CA 1.880 54.985 53.050 0.090 0.000 0.861 595 N CB -0.956 37.605 38.487 0.123 0.000 1.029 595 N HN 0.578 nan 8.380 nan 0.000 0.428 596 A N 1.084 123.978 122.820 0.124 0.000 1.873 596 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 596 A C 2.077 179.666 177.584 0.009 0.000 1.186 596 A CA 1.450 53.539 52.037 0.088 0.000 0.616 596 A CB -0.497 18.576 19.000 0.120 0.000 0.823 596 A HN 0.374 nan 8.150 nan 0.000 0.442 597 E N -0.428 119.759 120.200 -0.023 0.000 2.150 597 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 597 E C 1.956 178.488 176.600 -0.115 0.000 0.985 597 E CA 0.703 57.069 56.400 -0.056 0.000 0.814 597 E CB -0.176 29.494 29.700 -0.049 0.000 0.752 597 E HN 0.506 nan 8.360 nan 0.000 0.466 598 L N 1.095 122.189 121.223 -0.215 0.000 2.044 598 L HA -0.108 4.231 4.340 -0.000 0.000 0.205 598 L C 2.335 179.121 176.870 -0.140 0.000 1.075 598 L CA 1.159 55.840 54.840 -0.265 0.000 0.747 598 L CB -0.488 41.249 42.059 -0.536 0.000 0.903 598 L HN 0.204 nan 8.230 nan 0.000 0.435 599 L N -0.185 120.982 121.223 -0.093 0.000 2.012 599 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 599 L C 2.487 179.336 176.870 -0.034 0.000 1.073 599 L CA 1.707 56.522 54.840 -0.042 0.000 0.748 599 L CB -0.652 41.406 42.059 -0.002 0.000 0.891 599 L HN 0.053 nan 8.230 nan 0.000 0.431 600 V N -0.612 119.283 119.914 -0.031 0.000 2.407 600 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 600 V C 2.543 178.621 176.094 -0.028 0.000 1.055 600 V CA 1.877 64.164 62.300 -0.022 0.000 1.049 600 V CB -0.535 31.279 31.823 -0.014 0.000 0.662 600 V HN 0.425 nan 8.190 nan 0.000 0.455 601 L N -1.078 120.119 121.223 -0.043 0.000 2.017 601 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 601 L C 2.429 179.279 176.870 -0.033 0.000 1.073 601 L CA 1.336 56.152 54.840 -0.040 0.000 0.745 601 L CB -0.410 41.614 42.059 -0.057 0.000 0.894 601 L HN 0.298 nan 8.230 nan 0.000 0.432 602 L N -0.505 120.693 121.223 -0.040 0.000 2.046 602 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 602 L C 2.580 179.437 176.870 -0.022 0.000 1.077 602 L CA 1.616 56.438 54.840 -0.030 0.000 0.747 602 L CB -0.919 41.120 42.059 -0.034 0.000 0.896 602 L HN 0.211 nan 8.230 nan 0.000 0.432 603 E N -0.624 119.561 120.200 -0.025 0.000 2.274 603 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 603 E C 1.857 178.445 176.600 -0.019 0.000 0.996 603 E CA 0.388 56.772 56.400 -0.027 0.000 0.840 603 E CB -0.259 29.424 29.700 -0.029 0.000 0.772 603 E HN 0.485 nan 8.360 nan 0.000 0.491 604 N N 0.971 119.664 118.700 -0.012 0.000 2.270 604 N HA -0.137 4.602 4.740 -0.000 0.000 0.181 604 N C 1.787 177.300 175.510 0.005 0.000 1.016 604 N CA 0.791 53.840 53.050 -0.002 0.000 0.870 604 N CB -0.083 38.402 38.487 -0.003 0.000 0.979 604 N HN 0.180 nan 8.380 nan 0.000 0.431 605 E N 1.195 121.396 120.200 0.002 0.000 2.047 605 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 605 E C 1.838 178.453 176.600 0.026 0.000 0.987 605 E CA 0.997 57.404 56.400 0.011 0.000 0.799 605 E CB 0.137 29.839 29.700 0.004 0.000 0.752 605 E HN 0.109 nan 8.360 nan 0.000 0.449 606 R N -0.186 120.323 120.500 0.016 0.000 2.083 606 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 606 R C 2.446 178.767 176.300 0.035 0.000 1.137 606 R CA 1.826 57.941 56.100 0.024 0.000 0.951 606 R CB -1.319 28.971 30.300 -0.016 0.000 0.851 606 R HN 0.267 nan 8.270 nan 0.000 0.434 607 T N 2.332 116.886 114.554 0.001 0.000 2.720 607 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 607 T C 2.052 176.778 174.700 0.044 0.000 1.037 607 T CA 1.089 63.184 62.100 -0.008 0.000 1.144 607 T CB -0.164 68.696 68.868 -0.014 0.000 0.864 607 T HN 0.143 nan 8.240 nan 0.000 0.444 608 L N 0.641 121.909 121.223 0.074 0.000 2.109 608 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 608 L C 2.457 179.379 176.870 0.087 0.000 1.086 608 L CA 1.026 55.923 54.840 0.096 0.000 0.760 608 L CB -0.505 41.584 42.059 0.050 0.000 0.910 608 L HN 0.152 nan 8.230 nan 0.000 0.437 609 D N -0.160 120.303 120.400 0.105 0.000 2.144 609 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 609 D C 1.902 178.258 176.300 0.093 0.000 0.978 609 D CA 1.045 55.150 54.000 0.176 0.000 0.833 609 D CB -0.146 40.798 40.800 0.240 0.000 0.961 609 D HN 0.176 nan 8.370 nan 0.000 0.470 610 F N 1.803 121.679 119.950 -0.123 0.000 2.126 610 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 610 F C 2.332 177.946 175.800 -0.310 0.000 1.096 610 F CA 1.605 59.456 58.000 -0.248 0.000 1.255 610 F CB -0.284 38.539 39.000 -0.294 0.000 0.997 610 F HN 0.051 nan 8.300 nan 0.000 0.479 611 H N -0.641 118.276 119.070 -0.256 0.000 2.326 611 H HA -0.129 4.426 4.556 -0.000 0.000 0.301 611 H C 2.016 177.087 175.328 -0.428 0.000 1.081 611 H CA 1.668 57.496 56.048 -0.366 0.000 1.334 611 H CB -0.794 28.831 29.762 -0.228 0.000 1.385 611 H HN 0.274 nan 8.280 nan 0.000 0.504 612 D N 0.279 120.581 120.400 -0.163 0.000 2.116 612 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 612 D C 2.447 178.501 176.300 -0.409 0.000 0.998 612 D CA 1.581 55.466 54.000 -0.191 0.000 0.836 612 D CB -0.173 40.639 40.800 0.021 0.000 0.951 612 D HN 0.185 nan 8.370 nan 0.000 0.449 613 S N -0.516 114.734 115.700 -0.749 0.000 2.359 613 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 613 S C 1.775 175.941 174.600 -0.724 0.000 1.035 613 S CA 1.639 59.109 58.200 -1.216 0.000 1.018 613 S CB -0.346 61.985 63.200 -1.448 0.000 0.876 613 S HN 0.235 nan 8.310 nan 0.000 0.448 614 N N 0.949 119.199 118.700 -0.751 0.000 2.120 614 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 614 N C 1.704 176.775 175.510 -0.732 0.000 1.024 614 N CA 1.364 53.950 53.050 -0.772 0.000 0.852 614 N CB -0.835 37.015 38.487 -1.062 0.000 1.003 614 N HN 0.289 nan 8.380 nan 0.000 0.424 615 V N 1.062 120.545 119.914 -0.719 0.000 2.295 615 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 615 V C 2.352 178.287 176.094 -0.265 0.000 1.049 615 V CA 1.529 63.521 62.300 -0.512 0.000 1.024 615 V CB -0.486 31.076 31.823 -0.435 0.000 0.648 615 V HN 0.264 nan 8.190 nan 0.000 0.447 616 K N 1.301 121.569 120.400 -0.219 0.000 2.001 616 K HA -0.216 4.104 4.320 -0.000 0.000 0.214 616 K C 1.862 178.494 176.600 0.054 0.000 1.050 616 K CA 2.191 58.486 56.287 0.012 0.000 0.934 616 K CB -0.689 31.832 32.500 0.035 0.000 0.718 616 K HN 0.419 nan 8.250 nan 0.000 0.443 617 N N 0.538 119.186 118.700 -0.086 0.000 2.137 617 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 617 N C 1.626 177.133 175.510 -0.005 0.000 1.017 617 N CA 1.388 54.410 53.050 -0.047 0.000 0.859 617 N CB -0.418 37.997 38.487 -0.120 0.000 1.002 617 N HN 0.229 nan 8.380 nan 0.000 0.428 618 L N -0.056 121.137 121.223 -0.050 0.000 2.056 618 L HA -0.116 4.223 4.340 -0.000 0.000 0.207 618 L C 2.166 179.107 176.870 0.118 0.000 1.078 618 L CA 1.418 56.261 54.840 0.005 0.000 0.749 618 L CB -0.838 41.166 42.059 -0.091 0.000 0.901 618 L HN 0.117 nan 8.230 nan 0.000 0.433 619 Y N 0.576 120.888 120.300 0.020 0.000 2.145 619 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 619 Y C 2.403 178.395 175.900 0.153 0.000 1.145 619 Y CA 2.050 60.200 58.100 0.084 0.000 1.148 619 Y CB -0.156 38.399 38.460 0.158 0.000 0.981 619 Y HN 0.284 nan 8.280 nan 0.000 0.507 620 E N 0.621 120.882 120.200 0.101 0.000 2.153 620 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 620 E C 2.115 178.719 176.600 0.007 0.000 0.988 620 E CA 1.280 57.688 56.400 0.013 0.000 0.811 620 E CB -0.376 29.370 29.700 0.078 0.000 0.746 620 E HN 0.545 nan 8.360 nan 0.000 0.466 621 K N 0.837 121.266 120.400 0.049 0.000 2.025 621 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 621 K C 2.114 178.760 176.600 0.077 0.000 1.049 621 K CA 1.217 57.543 56.287 0.065 0.000 0.933 621 K CB -0.059 32.494 32.500 0.088 0.000 0.714 621 K HN 0.052 nan 8.250 nan 0.000 0.438 622 A N 1.936 124.830 122.820 0.123 0.000 1.877 622 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 622 A C 2.207 179.845 177.584 0.089 0.000 1.186 622 A CA 1.631 53.772 52.037 0.173 0.000 0.620 622 A CB -0.657 18.531 19.000 0.313 0.000 0.822 622 A HN 0.459 nan 8.150 nan 0.000 0.443 623 R N -0.404 120.138 120.500 0.070 0.000 2.083 623 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 623 R C 2.336 178.505 176.300 -0.219 0.000 1.137 623 R CA 1.923 57.889 56.100 -0.223 0.000 0.951 623 R CB -0.469 29.699 30.300 -0.219 0.000 0.851 623 R HN 0.448 nan 8.270 nan 0.000 0.434 624 S N -0.274 115.368 115.700 -0.097 0.000 2.474 624 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 624 S C 1.704 176.289 174.600 -0.024 0.000 0.997 624 S CA 0.978 59.144 58.200 -0.056 0.000 0.949 624 S CB 0.025 63.216 63.200 -0.014 0.000 0.766 624 S HN 0.464 nan 8.310 nan 0.000 0.517 625 Q N -0.027 119.767 119.800 -0.009 0.000 2.107 625 Q HA 0.164 4.504 4.340 -0.000 0.000 0.195 625 Q C 2.101 178.170 176.000 0.116 0.000 0.964 625 Q CA 0.976 56.833 55.803 0.089 0.000 0.833 625 Q CB -0.138 28.676 28.738 0.127 0.000 0.910 625 Q HN 0.505 nan 8.270 nan 0.000 0.465 626 L N 0.240 121.395 121.223 -0.113 0.000 2.275 626 L HA -0.084 4.256 4.340 -0.000 0.000 0.215 626 L C 1.097 177.870 176.870 -0.162 0.000 1.119 626 L CA 0.451 55.168 54.840 -0.205 0.000 0.790 626 L CB -0.443 41.248 42.059 -0.613 0.000 0.919 626 L HN 0.254 nan 8.230 nan 0.000 0.443 627 R N 0.458 120.845 120.500 -0.189 0.000 3.793 627 R HA -0.313 4.027 4.340 -0.000 0.000 0.464 627 R C 1.290 177.475 176.300 -0.191 0.000 0.241 627 R CA 2.061 58.069 56.100 -0.153 0.000 1.464 627 R CB -1.347 28.915 30.300 -0.064 0.000 0.954 627 R HN 0.525 nan 8.270 nan 0.000 0.583 628 N N 1.502 120.146 118.700 -0.093 0.000 2.336 628 N HA -0.023 4.717 4.740 -0.000 0.000 0.189 628 N C 0.293 175.829 175.510 0.043 0.000 1.113 628 N CA 0.734 53.767 53.050 -0.029 0.000 0.858 628 N CB -0.254 38.250 38.487 0.029 0.000 0.970 628 N HN 0.454 nan 8.380 nan 0.000 0.471 629 N N 0.290 118.986 118.700 -0.008 0.000 2.575 629 N HA 0.130 4.870 4.740 -0.000 0.000 0.192 629 N C -0.009 175.389 175.510 -0.187 0.000 1.200 629 N CA 0.049 53.164 53.050 0.108 0.000 0.897 629 N CB 0.160 38.789 38.487 0.236 0.000 0.990 629 N HN 0.336 nan 8.380 nan 0.000 0.449 630 A N 1.039 123.495 122.820 -0.608 0.000 2.599 630 A HA 0.387 4.707 4.320 -0.000 0.000 0.294 630 A C -1.405 175.605 177.584 -0.957 0.000 1.055 630 A CA -1.027 50.367 52.037 -1.072 0.000 0.683 630 A CB 1.176 19.494 19.000 -1.137 0.000 1.278 630 A HN 0.186 nan 8.150 nan 0.000 0.412 631 K N 0.817 120.703 120.400 -0.857 0.000 2.221 631 K HA 0.700 5.020 4.320 -0.000 0.000 0.243 631 K C -0.814 175.688 176.600 -0.163 0.000 0.968 631 K CA -0.616 55.433 56.287 -0.396 0.000 0.846 631 K CB 1.852 34.264 32.500 -0.146 0.000 1.141 631 K HN 0.567 nan 8.250 nan 0.000 0.434 632 E N 2.372 122.565 120.200 -0.012 0.000 2.129 632 E HA 0.066 4.416 4.350 -0.000 0.000 0.283 632 E C 0.401 177.098 176.600 0.161 0.000 1.080 632 E CA -0.399 56.152 56.400 0.252 0.000 0.867 632 E CB 0.506 30.369 29.700 0.271 0.000 1.056 632 E HN 0.486 nan 8.360 nan 0.000 0.404 633 I N 2.002 122.674 120.570 0.170 0.000 3.226 633 I HA 0.102 4.272 4.170 -0.000 0.000 0.277 633 I C 1.164 177.330 176.117 0.081 0.000 1.243 633 I CA 0.687 62.047 61.300 0.100 0.000 1.459 633 I CB -1.540 36.512 38.000 0.086 0.000 1.093 633 I HN 0.683 nan 8.210 nan 0.000 0.453 634 G N 1.557 110.411 108.800 0.091 0.000 2.603 634 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 634 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 634 G C 0.190 175.122 174.900 0.053 0.000 1.286 634 G CA -0.313 44.816 45.100 0.048 0.000 0.871 634 G HN 0.164 nan 8.290 nan 0.000 0.568 635 N N -0.838 117.904 118.700 0.069 0.000 2.708 635 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 635 N C 1.675 177.211 175.510 0.043 0.000 1.123 635 N CA 2.907 55.999 53.050 0.070 0.000 0.739 635 N CB -1.201 37.323 38.487 0.062 0.000 1.113 635 N HN 2.684 nan 8.380 nan 0.000 0.561 636 G N -1.245 107.560 108.800 0.008 0.000 2.160 636 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.251 636 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.251 636 G C 0.262 175.127 174.900 -0.059 0.000 1.008 636 G CA 0.533 45.581 45.100 -0.088 0.000 0.724 636 G HN 0.563 nan 8.290 nan 0.000 0.514 637 C N -0.167 119.117 119.300 -0.026 0.000 2.358 637 C HA 0.716 5.176 4.460 -0.000 0.000 0.342 637 C C 0.412 175.427 174.990 0.042 0.000 1.234 637 C CA -0.608 58.407 59.018 -0.004 0.000 1.969 637 C CB 0.369 28.152 27.740 0.071 0.000 2.346 637 C HN 0.339 nan 8.230 nan 0.000 0.525 638 F N 1.981 121.952 119.950 0.035 0.000 2.366 638 F HA 0.280 4.807 4.527 -0.000 0.000 0.366 638 F C 0.510 176.166 175.800 -0.240 0.000 1.096 638 F CA -0.469 57.431 58.000 -0.168 0.000 1.060 638 F CB 0.696 39.509 39.000 -0.312 0.000 1.282 638 F HN 0.645 nan 8.300 nan 0.000 0.450 639 E N 4.097 124.289 120.200 -0.014 0.000 2.223 639 E HA 0.216 4.566 4.350 -0.000 0.000 0.282 639 E C -0.952 175.499 176.600 -0.248 0.000 1.046 639 E CA -0.503 55.878 56.400 -0.032 0.000 0.857 639 E CB 0.803 30.509 29.700 0.010 0.000 1.055 639 E HN 0.340 nan 8.360 nan 0.000 0.409 640 F N 3.190 123.046 119.950 -0.156 0.000 2.418 640 F HA 0.122 4.649 4.527 -0.000 0.000 0.341 640 F C 0.865 176.588 175.800 -0.128 0.000 1.120 640 F CA 0.045 57.890 58.000 -0.258 0.000 1.232 640 F CB 0.500 39.333 39.000 -0.279 0.000 1.175 640 F HN 0.630 nan 8.300 nan 0.000 0.569 641 Y N -0.759 119.591 120.300 0.084 0.000 2.343 641 Y HA -0.042 4.508 4.550 -0.000 0.000 0.294 641 Y C 0.695 176.685 175.900 0.151 0.000 1.122 641 Y CA -0.139 58.017 58.100 0.093 0.000 1.173 641 Y CB 0.080 38.588 38.460 0.080 0.000 1.077 641 Y HN 0.537 nan 8.280 nan 0.000 0.542 642 H N -0.304 118.991 119.070 0.374 0.000 2.489 642 H HA 0.301 4.857 4.556 -0.000 0.000 0.322 642 H C -0.646 174.815 175.328 0.221 0.000 1.091 642 H CA -1.465 54.749 56.048 0.276 0.000 1.291 642 H CB 0.588 30.531 29.762 0.302 0.000 1.436 642 H HN -0.285 nan 8.280 nan 0.000 0.480 643 K N 2.995 123.521 120.400 0.211 0.000 2.530 643 K HA 0.024 4.344 4.320 -0.000 0.000 0.280 643 K C -0.414 176.218 176.600 0.054 0.000 1.004 643 K CA -0.027 56.307 56.287 0.078 0.000 1.071 643 K CB 0.131 32.682 32.500 0.085 0.000 0.876 643 K HN 0.746 nan 8.250 nan 0.000 0.487 644 c N 5.613 124.082 118.600 -0.218 0.000 2.321 644 c HA 0.234 4.804 4.570 -0.000 0.000 0.323 644 c C -0.211 173.732 174.090 -0.245 0.000 1.191 644 c CA -0.931 55.208 56.329 -0.317 0.000 1.455 644 c CB -0.585 41.299 42.510 -1.044 0.000 2.083 644 c HN 0.903 nan 8.230 nan 0.000 0.442 645 D N 3.576 123.904 120.400 -0.119 0.000 2.433 645 D HA 0.140 4.780 4.640 -0.000 0.000 0.255 645 D C 0.820 177.038 176.300 -0.137 0.000 1.226 645 D CA -0.169 53.772 54.000 -0.099 0.000 1.015 645 D CB 0.559 41.326 40.800 -0.054 0.000 1.091 645 D HN 0.484 nan 8.370 nan 0.000 0.527 646 D N -0.117 120.209 120.400 -0.123 0.000 2.133 646 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 646 D C 1.911 178.130 176.300 -0.135 0.000 0.997 646 D CA 2.257 56.156 54.000 -0.169 0.000 0.840 646 D CB -0.629 40.103 40.800 -0.114 0.000 0.947 646 D HN 0.580 nan 8.370 nan 0.000 0.452 647 A N 0.469 123.238 122.820 -0.085 0.000 1.940 647 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 647 A C 2.523 180.079 177.584 -0.047 0.000 1.176 647 A CA 1.692 53.693 52.037 -0.059 0.000 0.631 647 A CB -1.085 17.888 19.000 -0.045 0.000 0.814 647 A HN 0.458 nan 8.150 nan 0.000 0.446 648 c N -0.765 117.805 118.600 -0.050 0.000 2.489 648 c HA -0.070 4.500 4.570 -0.000 0.000 0.279 648 c C 2.701 176.773 174.090 -0.031 0.000 1.266 648 c CA 1.512 57.847 56.329 0.009 0.000 1.707 648 c CB -1.058 41.464 42.510 0.019 0.000 2.059 648 c HN 0.578 nan 8.230 nan 0.000 0.481 649 M N 0.994 120.495 119.600 -0.166 0.000 2.088 649 M HA -0.160 4.320 4.480 -0.000 0.000 0.256 649 M C 1.996 178.190 176.300 -0.176 0.000 1.071 649 M CA 2.312 57.478 55.300 -0.223 0.000 1.097 649 M CB -1.929 30.445 32.600 -0.375 0.000 1.315 649 M HN 0.575 nan 8.290 nan 0.000 0.406 650 E N 1.058 121.170 120.200 -0.147 0.000 2.114 650 E HA -0.174 4.176 4.350 -0.000 0.000 0.199 650 E C 1.917 178.493 176.600 -0.040 0.000 1.008 650 E CA 2.508 58.851 56.400 -0.095 0.000 0.810 650 E CB -0.284 29.379 29.700 -0.062 0.000 0.739 650 E HN 0.582 nan 8.360 nan 0.000 0.456 651 S N -0.917 114.792 115.700 0.014 0.000 2.399 651 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 651 S C 2.104 176.774 174.600 0.118 0.000 1.022 651 S CA 1.182 59.436 58.200 0.090 0.000 0.983 651 S CB -0.569 62.727 63.200 0.160 0.000 0.803 651 S HN 0.145 nan 8.310 nan 0.000 0.480 652 V N 2.268 122.212 119.914 0.049 0.000 2.427 652 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 652 V C 2.887 178.926 176.094 -0.092 0.000 1.051 652 V CA 1.926 64.213 62.300 -0.022 0.000 1.048 652 V CB -0.802 30.943 31.823 -0.130 0.000 0.666 652 V HN 0.452 nan 8.190 nan 0.000 0.456 653 R N 1.772 122.142 120.500 -0.218 0.000 2.070 653 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 653 R C 1.803 178.149 176.300 0.077 0.000 1.138 653 R CA 1.893 57.874 56.100 -0.198 0.000 0.936 653 R CB -0.583 29.608 30.300 -0.183 0.000 0.839 653 R HN 0.770 nan 8.270 nan 0.000 0.429 654 N N -0.035 118.702 118.700 0.063 0.000 2.485 654 N HA 0.061 4.801 4.740 -0.000 0.000 0.199 654 N C 0.624 176.192 175.510 0.097 0.000 1.236 654 N CA 0.707 53.811 53.050 0.090 0.000 0.852 654 N CB 0.344 38.872 38.487 0.068 0.000 1.018 654 N HN 0.343 nan 8.380 nan 0.000 0.457 655 G N -0.185 108.681 108.800 0.110 0.000 2.225 655 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.267 655 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.267 655 G C 0.463 175.436 174.900 0.123 0.000 1.024 655 G CA 0.933 46.106 45.100 0.123 0.000 0.784 655 G HN 0.707 nan 8.290 nan 0.000 0.507 656 T N -3.608 111.021 114.554 0.126 0.000 3.293 656 T HA 0.321 4.671 4.350 -0.000 0.000 0.276 656 T C 1.062 175.849 174.700 0.145 0.000 1.003 656 T CA 0.180 62.345 62.100 0.108 0.000 0.916 656 T CB 0.105 69.015 68.868 0.069 0.000 1.134 656 T HN 0.612 nan 8.240 nan 0.000 0.530 657 Y N 2.206 122.548 120.300 0.069 0.000 2.665 657 Y HA 0.141 4.691 4.550 -0.000 0.000 0.320 657 Y C 0.514 176.494 175.900 0.134 0.000 1.204 657 Y CA -1.150 57.014 58.100 0.106 0.000 1.315 657 Y CB -1.019 37.517 38.460 0.126 0.000 1.033 657 Y HN 0.307 nan 8.280 nan 0.000 0.509 658 D N 1.664 122.061 120.400 -0.004 0.000 3.797 658 D HA -0.209 4.431 4.640 -0.000 0.000 0.274 658 D C -1.103 175.134 176.300 -0.105 0.000 1.541 658 D CA 1.227 55.194 54.000 -0.055 0.000 1.311 658 D CB -1.020 39.775 40.800 -0.008 0.000 1.237 658 D HN 0.542 nan 8.370 nan 0.000 0.657 659 Y N 2.344 122.380 120.300 -0.439 0.000 2.323 659 Y HA 0.337 4.887 4.550 -0.000 0.000 0.322 659 Y C -2.188 173.523 175.900 -0.315 0.000 1.133 659 Y CA -2.483 55.359 58.100 -0.430 0.000 1.093 659 Y CB 1.015 39.078 38.460 -0.662 0.000 1.203 659 Y HN 0.182 nan 8.280 nan 0.000 0.427 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 62.974 63.100 -0.210 0.000 0.800 660 P CB 0.000 31.641 31.700 -0.098 0.000 0.726