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 1q5z_1_A DATA FIRST_RESID 513 DATA SEQUENCE PFSGLKFKQN SFLSTVPSVT NMHSMHFDAR ETFLGVIRKA LEPDTSTPFP DATA SEQUENCE VRRAFDGLRA EILPNDTIKS AALKAQCSDI DKHPELKAKM ETLKEVITHH DATA SEQUENCE PQKEKLAEIA LQFAREAGLT RLKGETDYVL SNVLDGLIGD GSWRA 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 513 P HA 0.000 nan 4.420 nan 0.000 0.216 513 P C 0.000 176.952 177.300 -0.580 0.000 1.155 513 P CA 0.000 62.865 63.100 -0.392 0.000 0.800 513 P CB 0.000 31.389 31.700 -0.518 0.000 0.726 514 F N 2.237 122.181 119.950 -0.010 0.000 2.701 514 F HA 0.401 4.930 4.527 0.002 0.000 0.315 514 F C 0.494 176.232 175.800 -0.103 0.000 1.277 514 F CA -0.691 57.274 58.000 -0.058 0.000 1.180 514 F CB 0.600 39.545 39.000 -0.091 0.000 1.273 514 F HN -0.256 nan 8.300 nan 0.000 0.532 515 S N 0.758 116.464 115.700 0.010 0.000 2.544 515 S HA 0.344 4.816 4.470 0.003 0.000 0.290 515 S C 1.262 175.844 174.600 -0.030 0.000 1.276 515 S CA 0.752 58.941 58.200 -0.020 0.000 1.075 515 S CB 0.387 63.568 63.200 -0.033 0.000 0.849 515 S HN 0.966 nan 8.310 nan 0.000 0.494 516 G N 1.714 110.478 108.800 -0.059 0.000 2.157 516 G HA2 -0.236 3.726 3.960 0.003 0.000 0.248 516 G HA3 -0.236 3.726 3.960 0.003 0.000 0.248 516 G C -0.066 174.745 174.900 -0.148 0.000 0.979 516 G CA -0.075 44.976 45.100 -0.082 0.000 0.650 516 G HN 0.672 nan 8.290 nan 0.000 0.529 517 L N 1.328 122.434 121.223 -0.195 0.000 2.500 517 L HA 0.598 4.940 4.340 0.003 0.000 0.272 517 L C 0.414 176.954 176.870 -0.551 0.000 1.149 517 L CA 0.283 54.874 54.840 -0.415 0.000 0.897 517 L CB 0.127 41.864 42.059 -0.537 0.000 1.178 517 L HN 0.241 nan 8.230 nan 0.000 0.473 518 K N 4.482 124.526 120.400 -0.593 0.000 2.340 518 K HA 0.566 4.888 4.320 0.003 0.000 0.244 518 K C -1.276 174.888 176.600 -0.726 0.000 0.973 518 K CA -0.651 55.325 56.287 -0.519 0.000 0.828 518 K CB 1.835 34.194 32.500 -0.237 0.000 1.226 518 K HN 0.256 nan 8.250 nan 0.000 0.437 519 F N 0.942 120.800 119.950 -0.153 0.000 2.523 519 F HA 0.368 4.897 4.527 0.003 0.000 0.329 519 F C 0.408 176.192 175.800 -0.026 0.000 1.061 519 F CA -0.878 57.061 58.000 -0.101 0.000 0.967 519 F CB 1.294 40.187 39.000 -0.178 0.000 1.218 519 F HN 0.214 nan 8.300 nan 0.000 0.480 520 K N 2.179 122.714 120.400 0.225 0.000 2.310 520 K HA 0.101 4.423 4.320 0.003 0.000 0.290 520 K C -0.075 176.619 176.600 0.157 0.000 1.077 520 K CA -0.353 56.018 56.287 0.139 0.000 0.922 520 K CB 0.474 33.042 32.500 0.113 0.000 1.057 520 K HN 0.714 nan 8.250 nan 0.000 0.479 521 Q N 4.004 123.869 119.800 0.109 0.000 2.283 521 Q HA -0.153 4.189 4.340 0.003 0.000 0.301 521 Q C -0.411 175.594 176.000 0.007 0.000 1.063 521 Q CA 0.662 56.521 55.803 0.093 0.000 0.952 521 Q CB 0.274 29.045 28.738 0.055 0.000 1.166 521 Q HN 0.782 nan 8.270 nan 0.000 0.381 522 N N 1.265 119.921 118.700 -0.074 0.000 2.713 522 N HA -0.243 4.499 4.740 0.003 0.000 0.251 522 N C 0.547 175.787 175.510 -0.450 0.000 1.117 522 N CA 1.277 54.054 53.050 -0.454 0.000 0.770 522 N CB -1.627 36.685 38.487 -0.291 0.000 1.137 522 N HN 0.737 nan 8.380 nan 0.000 0.566 523 S N -0.648 114.962 115.700 -0.150 0.000 2.465 523 S HA -0.145 4.327 4.470 0.003 0.000 0.241 523 S C 1.431 176.013 174.600 -0.030 0.000 1.000 523 S CA 1.131 59.315 58.200 -0.027 0.000 0.964 523 S CB -0.692 62.583 63.200 0.125 0.000 0.763 523 S HN 0.528 nan 8.310 nan 0.000 0.512 524 F N -0.033 119.925 119.950 0.013 0.000 2.721 524 F HA 0.506 5.034 4.527 0.003 0.000 0.301 524 F C 1.466 177.270 175.800 0.007 0.000 1.096 524 F CA -0.844 57.150 58.000 -0.010 0.000 1.308 524 F CB -0.496 38.469 39.000 -0.059 0.000 1.086 524 F HN 0.027 nan 8.300 nan 0.000 0.587 525 L N 1.059 121.956 121.223 -0.543 0.000 2.013 525 L HA -0.245 4.097 4.340 0.003 0.000 0.212 525 L C 2.749 179.587 176.870 -0.053 0.000 1.073 525 L CA 2.045 56.721 54.840 -0.274 0.000 0.753 525 L CB -0.910 40.961 42.059 -0.314 0.000 0.890 525 L HN 0.476 nan 8.230 nan 0.000 0.432 526 S N -2.460 113.209 115.700 -0.051 0.000 2.547 526 S HA -0.091 4.381 4.470 0.003 0.000 0.235 526 S C 1.506 176.130 174.600 0.040 0.000 0.980 526 S CA 1.174 59.371 58.200 -0.004 0.000 0.941 526 S CB -0.313 62.880 63.200 -0.012 0.000 0.763 526 S HN 0.367 nan 8.310 nan 0.000 0.532 527 T N 1.320 115.919 114.554 0.075 0.000 3.022 527 T HA 0.281 4.633 4.350 0.003 0.000 0.250 527 T C 0.314 175.117 174.700 0.172 0.000 1.060 527 T CA -0.133 62.035 62.100 0.112 0.000 1.013 527 T CB 0.182 69.115 68.868 0.108 0.000 0.982 527 T HN 0.226 nan 8.240 nan 0.000 0.508 528 V N 5.655 125.682 119.914 0.188 0.000 2.479 528 V HA 0.195 4.317 4.120 0.003 0.000 0.281 528 V C -1.703 174.478 176.094 0.146 0.000 1.031 528 V CA -1.734 60.710 62.300 0.239 0.000 1.038 528 V CB 0.312 32.280 31.823 0.241 0.000 0.981 528 V HN 0.276 nan 8.190 nan 0.000 0.478 529 P HA 0.212 nan 4.420 nan 0.000 0.274 529 P C -0.180 177.046 177.300 -0.123 0.000 1.237 529 P CA -0.294 62.811 63.100 0.009 0.000 0.793 529 P CB 0.892 32.614 31.700 0.036 0.000 0.977 530 S N 0.187 115.799 115.700 -0.147 0.000 2.614 530 S HA 0.100 4.572 4.470 0.003 0.000 0.265 530 S C 1.458 175.858 174.600 -0.334 0.000 1.303 530 S CA -0.704 57.386 58.200 -0.184 0.000 1.000 530 S CB 0.221 63.336 63.200 -0.142 0.000 0.935 530 S HN 0.220 nan 8.310 nan 0.000 0.551 531 V N 1.735 121.445 119.914 -0.340 0.000 2.490 531 V HA -0.162 3.960 4.120 0.003 0.000 0.250 531 V C 2.705 178.349 176.094 -0.751 0.000 1.061 531 V CA 2.401 64.382 62.300 -0.531 0.000 1.064 531 V CB -1.588 30.001 31.823 -0.390 0.000 0.670 531 V HN 1.045 nan 8.190 nan 0.000 0.461 532 T N 0.376 114.660 114.554 -0.451 0.000 2.708 532 T HA -0.172 4.180 4.350 0.003 0.000 0.266 532 T C 1.848 176.356 174.700 -0.321 0.000 1.037 532 T CA 1.647 63.549 62.100 -0.329 0.000 1.146 532 T CB -0.377 68.400 68.868 -0.152 0.000 0.865 532 T HN 0.473 nan 8.240 nan 0.000 0.435 533 N N 1.292 119.797 118.700 -0.325 0.000 2.104 533 N HA -0.011 4.731 4.740 0.003 0.000 0.190 533 N C 1.853 176.957 175.510 -0.678 0.000 1.024 533 N CA 1.114 53.979 53.050 -0.308 0.000 0.853 533 N CB -0.387 37.973 38.487 -0.211 0.000 1.008 533 N HN 0.433 nan 8.380 nan 0.000 0.424 534 M N -0.082 118.900 119.600 -1.029 0.000 2.267 534 M HA -0.131 4.351 4.480 0.003 0.000 0.263 534 M C 1.247 177.154 176.300 -0.655 0.000 1.063 534 M CA 1.357 55.757 55.300 -1.501 0.000 1.090 534 M CB -0.435 31.532 32.600 -1.054 0.000 1.392 534 M HN 0.308 nan 8.290 nan 0.000 0.422 535 H N -1.368 117.467 119.070 -0.392 0.000 2.551 535 H HA 0.128 4.686 4.556 0.003 0.000 0.266 535 H C 1.125 176.389 175.328 -0.107 0.000 0.977 535 H CA -0.571 55.362 56.048 -0.192 0.000 1.163 535 H CB 0.278 29.955 29.762 -0.143 0.000 1.381 535 H HN 0.204 nan 8.280 nan 0.000 0.581 536 S N 1.455 117.163 115.700 0.015 0.000 2.560 536 S HA -0.053 4.419 4.470 0.003 0.000 0.284 536 S C 1.733 176.379 174.600 0.076 0.000 1.327 536 S CA -0.637 57.606 58.200 0.072 0.000 1.055 536 S CB 0.541 63.819 63.200 0.130 0.000 0.868 536 S HN 0.512 nan 8.310 nan 0.000 0.506 537 M N 3.946 123.525 119.600 -0.035 0.000 2.460 537 M HA -0.009 4.473 4.480 0.003 0.000 0.263 537 M C 0.584 176.747 176.300 -0.229 0.000 1.071 537 M CA 1.480 56.685 55.300 -0.158 0.000 1.096 537 M CB -0.362 32.066 32.600 -0.288 0.000 1.408 537 M HN 0.688 nan 8.290 nan 0.000 0.463 538 H N -0.498 118.639 119.070 0.112 0.000 2.551 538 H HA 0.221 4.779 4.556 0.003 0.000 0.271 538 H C -0.501 174.913 175.328 0.144 0.000 0.984 538 H CA -0.224 55.885 56.048 0.102 0.000 1.164 538 H CB -0.141 29.667 29.762 0.077 0.000 1.437 538 H HN 0.383 nan 8.280 nan 0.000 0.550 539 F N 2.932 122.934 119.950 0.087 0.000 2.467 539 F HA 0.114 4.643 4.527 0.004 0.000 0.362 539 F C 0.011 175.854 175.800 0.072 0.000 1.090 539 F CA -0.656 57.387 58.000 0.071 0.000 1.202 539 F CB 0.645 39.668 39.000 0.038 0.000 1.113 539 F HN -0.109 nan 8.300 nan 0.000 0.541 540 D N 6.244 126.354 120.400 -0.484 0.000 2.454 540 D HA 0.276 4.919 4.640 0.003 0.000 0.225 540 D C 0.820 176.772 176.300 -0.580 0.000 1.081 540 D CA 0.120 53.919 54.000 -0.336 0.000 0.864 540 D CB 1.678 42.362 40.800 -0.193 0.000 1.040 540 D HN 0.733 nan 8.370 nan 0.000 0.517 541 A N 3.510 126.159 122.820 -0.285 0.000 1.877 541 A HA -0.222 4.100 4.320 0.003 0.000 0.216 541 A C 2.099 179.733 177.584 0.083 0.000 1.186 541 A CA 1.216 53.272 52.037 0.032 0.000 0.620 541 A CB -0.178 19.016 19.000 0.324 0.000 0.822 541 A HN 0.480 nan 8.150 nan 0.000 0.443 542 R N -0.468 120.038 120.500 0.009 0.000 2.070 542 R HA -0.155 4.187 4.340 0.003 0.000 0.233 542 R C 1.984 178.276 176.300 -0.012 0.000 1.137 542 R CA 1.737 57.842 56.100 0.008 0.000 0.945 542 R CB -0.275 30.019 30.300 -0.010 0.000 0.845 542 R HN 0.481 nan 8.270 nan 0.000 0.430 543 E N -0.034 120.130 120.200 -0.061 0.000 2.077 543 E HA -0.130 4.222 4.350 0.003 0.000 0.193 543 E C 2.019 178.572 176.600 -0.079 0.000 0.989 543 E CA 1.751 58.107 56.400 -0.074 0.000 0.800 543 E CB -0.543 29.108 29.700 -0.081 0.000 0.746 543 E HN 0.405 nan 8.360 nan 0.000 0.452 544 T N 1.513 116.012 114.554 -0.091 0.000 2.708 544 T HA -0.133 4.219 4.350 0.003 0.000 0.266 544 T C 1.599 176.333 174.700 0.056 0.000 1.037 544 T CA 1.183 63.286 62.100 0.004 0.000 1.146 544 T CB -0.465 68.379 68.868 -0.039 0.000 0.865 544 T HN 0.135 nan 8.240 nan 0.000 0.435 545 F N 1.873 121.707 119.950 -0.193 0.000 2.095 545 F HA -0.025 4.504 4.527 0.004 0.000 0.298 545 F C 1.904 177.470 175.800 -0.389 0.000 1.104 545 F CA 1.068 58.673 58.000 -0.660 0.000 1.232 545 F CB -0.586 37.858 39.000 -0.928 0.000 0.987 545 F HN 0.050 nan 8.300 nan 0.000 0.475 546 L N -0.238 120.766 121.223 -0.365 0.000 2.131 546 L HA -0.137 4.205 4.340 0.003 0.000 0.210 546 L C 2.732 179.397 176.870 -0.342 0.000 1.092 546 L CA 1.183 55.783 54.840 -0.399 0.000 0.759 546 L CB -1.501 40.443 42.059 -0.192 0.000 0.903 546 L HN 0.359 nan 8.230 nan 0.000 0.435 547 G N -0.568 108.094 108.800 -0.229 0.000 2.408 547 G HA2 -0.157 3.805 3.960 0.003 0.000 0.217 547 G HA3 -0.157 3.805 3.960 0.003 0.000 0.217 547 G C 1.599 176.402 174.900 -0.162 0.000 1.150 547 G CA 0.669 45.680 45.100 -0.148 0.000 0.776 547 G HN 0.173 nan 8.290 nan 0.000 0.542 548 V N 1.586 121.366 119.914 -0.223 0.000 2.343 548 V HA -0.140 3.982 4.120 0.003 0.000 0.247 548 V C 2.775 178.673 176.094 -0.325 0.000 1.051 548 V CA 1.125 63.310 62.300 -0.191 0.000 1.036 548 V CB -0.295 31.404 31.823 -0.206 0.000 0.654 548 V HN 0.268 nan 8.190 nan 0.000 0.451 549 I N 0.105 120.331 120.570 -0.572 0.000 2.315 549 I HA -0.189 3.983 4.170 0.003 0.000 0.248 549 I C 2.565 178.490 176.117 -0.320 0.000 1.117 549 I CA 1.613 62.580 61.300 -0.555 0.000 1.404 549 I CB -1.279 36.298 38.000 -0.706 0.000 1.071 549 I HN 0.353 nan 8.210 nan 0.000 0.419 550 R N 1.284 121.636 120.500 -0.247 0.000 2.083 550 R HA -0.174 4.168 4.340 0.003 0.000 0.237 550 R C 2.265 178.533 176.300 -0.054 0.000 1.137 550 R CA 1.380 57.395 56.100 -0.141 0.000 0.951 550 R CB 0.004 30.230 30.300 -0.124 0.000 0.851 550 R HN 0.126 nan 8.270 nan 0.000 0.434 551 K N 0.223 120.603 120.400 -0.035 0.000 2.097 551 K HA -0.084 4.238 4.320 0.003 0.000 0.206 551 K C 1.962 178.638 176.600 0.127 0.000 1.049 551 K CA 1.330 57.650 56.287 0.055 0.000 0.933 551 K CB -0.276 32.271 32.500 0.077 0.000 0.717 551 K HN 0.324 nan 8.250 nan 0.000 0.442 552 A N 0.944 123.805 122.820 0.067 0.000 2.067 552 A HA -0.064 4.258 4.320 0.003 0.000 0.219 552 A C 1.873 179.524 177.584 0.111 0.000 1.158 552 A CA 0.920 53.013 52.037 0.093 0.000 0.661 552 A CB -0.378 18.357 19.000 -0.441 0.000 0.801 552 A HN 0.203 nan 8.150 nan 0.000 0.452 553 L N 0.060 121.330 121.223 0.079 0.000 2.645 553 L HA 0.116 4.458 4.340 0.003 0.000 0.234 553 L C 0.744 177.962 176.870 0.579 0.000 1.165 553 L CA -0.232 54.775 54.840 0.278 0.000 0.944 553 L CB -0.245 41.983 42.059 0.282 0.000 1.149 553 L HN 0.432 nan 8.230 nan 0.000 0.446 554 E N 2.424 122.868 120.200 0.406 0.000 2.351 554 E HA 0.113 4.465 4.350 0.003 0.000 0.266 554 E C -2.197 174.604 176.600 0.336 0.000 1.031 554 E CA -1.935 54.655 56.400 0.317 0.000 0.911 554 E CB 0.801 30.623 29.700 0.203 0.000 0.986 554 E HN -0.007 nan 8.360 nan 0.000 0.446 555 P HA -0.036 nan 4.420 nan 0.000 0.268 555 P C -0.702 176.590 177.300 -0.013 0.000 1.205 555 P CA -0.076 63.004 63.100 -0.033 0.000 0.771 555 P CB 0.547 32.222 31.700 -0.042 0.000 0.858 556 D N 1.295 121.640 120.400 -0.091 0.000 2.372 556 D HA -0.019 4.623 4.640 0.003 0.000 0.243 556 D C 1.073 177.354 176.300 -0.032 0.000 1.121 556 D CA 0.306 54.282 54.000 -0.041 0.000 0.898 556 D CB 0.934 41.690 40.800 -0.073 0.000 1.202 556 D HN 0.367 nan 8.370 nan 0.000 0.428 557 T N -0.303 114.250 114.554 -0.002 0.000 2.929 557 T HA -0.193 4.159 4.350 0.003 0.000 0.271 557 T C 1.745 176.449 174.700 0.006 0.000 1.085 557 T CA 1.445 63.552 62.100 0.013 0.000 1.125 557 T CB -0.323 68.556 68.868 0.018 0.000 0.874 557 T HN 0.349 nan 8.240 nan 0.000 0.494 558 S N 0.638 116.329 115.700 -0.015 0.000 2.515 558 S HA 0.026 4.498 4.470 0.003 0.000 0.231 558 S C 0.882 175.466 174.600 -0.026 0.000 0.987 558 S CA -0.076 58.114 58.200 -0.018 0.000 0.936 558 S CB -1.006 62.177 63.200 -0.028 0.000 0.766 558 S HN 0.492 nan 8.310 nan 0.000 0.528 559 T N 5.005 119.532 114.554 -0.045 0.000 2.853 559 T HA 0.258 4.610 4.350 0.003 0.000 0.298 559 T C -2.554 172.146 174.700 -0.000 0.000 0.978 559 T CA -0.744 61.319 62.100 -0.062 0.000 1.152 559 T CB 0.532 69.330 68.868 -0.116 0.000 0.914 559 T HN 0.202 nan 8.240 nan 0.000 0.539 560 P HA -0.021 nan 4.420 nan 0.000 0.261 560 P C 0.605 177.957 177.300 0.087 0.000 1.173 560 P CA -0.171 62.962 63.100 0.054 0.000 0.760 560 P CB 0.273 31.991 31.700 0.030 0.000 0.783 561 F N 7.763 127.719 119.950 0.009 0.000 2.087 561 F HA -0.195 4.333 4.527 0.002 0.000 0.299 561 F C -0.931 174.893 175.800 0.039 0.000 1.100 561 F CA 2.048 60.060 58.000 0.020 0.000 1.226 561 F CB -1.982 37.028 39.000 0.016 0.000 0.983 561 F HN 0.398 nan 8.300 nan 0.000 0.479 562 P HA -0.155 nan 4.420 nan 0.000 0.216 562 P C 2.097 179.292 177.300 -0.174 0.000 1.150 562 P CA 1.841 64.776 63.100 -0.274 0.000 0.837 562 P CB -0.054 31.615 31.700 -0.052 0.000 0.786 563 V N -0.145 119.734 119.914 -0.058 0.000 2.323 563 V HA -0.197 3.925 4.120 0.003 0.000 0.244 563 V C 2.495 178.628 176.094 0.065 0.000 1.041 563 V CA 1.641 63.986 62.300 0.075 0.000 1.025 563 V CB -0.896 30.970 31.823 0.072 0.000 0.656 563 V HN 0.058 nan 8.190 nan 0.000 0.451 564 R N -0.060 120.416 120.500 -0.041 0.000 2.083 564 R HA -0.205 4.137 4.340 0.003 0.000 0.237 564 R C 2.510 178.785 176.300 -0.040 0.000 1.137 564 R CA 1.925 58.012 56.100 -0.022 0.000 0.951 564 R CB -0.506 29.792 30.300 -0.004 0.000 0.851 564 R HN 0.432 nan 8.270 nan 0.000 0.434 565 R N 0.734 121.096 120.500 -0.230 0.000 2.083 565 R HA -0.134 4.208 4.340 0.003 0.000 0.237 565 R C 2.212 178.473 176.300 -0.066 0.000 1.137 565 R CA 1.673 57.638 56.100 -0.224 0.000 0.951 565 R CB -0.255 29.738 30.300 -0.512 0.000 0.851 565 R HN 0.237 nan 8.270 nan 0.000 0.434 566 A N 0.204 123.027 122.820 0.005 0.000 1.898 566 A HA -0.166 4.156 4.320 0.003 0.000 0.216 566 A C 1.991 179.701 177.584 0.210 0.000 1.181 566 A CA 1.161 53.283 52.037 0.142 0.000 0.620 566 A CB -0.746 18.397 19.000 0.239 0.000 0.819 566 A HN 0.503 nan 8.150 nan 0.000 0.442 567 F N 1.094 121.066 119.950 0.036 0.000 2.186 567 F HA -0.129 4.401 4.527 0.004 0.000 0.299 567 F C 1.770 177.489 175.800 -0.135 0.000 1.090 567 F CA 1.796 59.642 58.000 -0.256 0.000 1.307 567 F CB -0.158 38.528 39.000 -0.522 0.000 1.019 567 F HN 0.223 nan 8.300 nan 0.000 0.489 568 D N -0.098 120.272 120.400 -0.050 0.000 2.117 568 D HA -0.137 4.505 4.640 0.003 0.000 0.197 568 D C 2.485 178.699 176.300 -0.144 0.000 0.987 568 D CA 1.459 55.403 54.000 -0.094 0.000 0.829 568 D CB -0.962 39.834 40.800 -0.007 0.000 0.961 568 D HN 0.422 nan 8.370 nan 0.000 0.460 569 G N 0.790 109.533 108.800 -0.095 0.000 2.418 569 G HA2 -0.221 3.741 3.960 0.003 0.000 0.217 569 G HA3 -0.221 3.741 3.960 0.003 0.000 0.217 569 G C 1.622 176.451 174.900 -0.119 0.000 1.158 569 G CA 0.705 45.759 45.100 -0.076 0.000 0.771 569 G HN 0.269 nan 8.290 nan 0.000 0.545 570 L N 1.546 122.663 121.223 -0.176 0.000 2.027 570 L HA -0.004 4.338 4.340 0.003 0.000 0.206 570 L C 3.031 179.718 176.870 -0.306 0.000 1.074 570 L CA 2.403 57.119 54.840 -0.207 0.000 0.745 570 L CB -0.583 41.352 42.059 -0.207 0.000 0.898 570 L HN 0.416 nan 8.230 nan 0.000 0.433 571 R N -0.222 119.968 120.500 -0.516 0.000 2.120 571 R HA -0.046 4.296 4.340 0.003 0.000 0.234 571 R C 2.004 178.169 176.300 -0.225 0.000 1.123 571 R CA 1.297 57.150 56.100 -0.413 0.000 0.975 571 R CB -1.026 28.981 30.300 -0.489 0.000 0.866 571 R HN 0.376 nan 8.270 nan 0.000 0.446 572 A N 1.610 124.322 122.820 -0.180 0.000 1.898 572 A HA -0.191 4.131 4.320 0.003 0.000 0.216 572 A C 2.134 179.663 177.584 -0.091 0.000 1.181 572 A CA 1.439 53.410 52.037 -0.111 0.000 0.620 572 A CB -0.443 18.509 19.000 -0.080 0.000 0.819 572 A HN 0.609 nan 8.150 nan 0.000 0.442 573 E N -0.431 119.714 120.200 -0.091 0.000 2.107 573 E HA -0.123 4.229 4.350 0.003 0.000 0.191 573 E C 1.595 178.156 176.600 -0.064 0.000 0.982 573 E CA 1.121 57.483 56.400 -0.064 0.000 0.809 573 E CB -0.073 29.598 29.700 -0.048 0.000 0.756 573 E HN 0.474 nan 8.360 nan 0.000 0.459 574 I N 0.725 121.245 120.570 -0.082 0.000 2.876 574 I HA -0.040 4.132 4.170 0.003 0.000 0.264 574 I C 0.972 177.039 176.117 -0.083 0.000 1.204 574 I CA 0.785 62.044 61.300 -0.069 0.000 1.485 574 I CB -0.049 37.908 38.000 -0.071 0.000 1.103 574 I HN 0.178 nan 8.210 nan 0.000 0.446 575 L N 3.098 124.258 121.223 -0.105 0.000 2.839 575 L HA 0.300 4.642 4.340 0.003 0.000 0.259 575 L C -2.341 174.473 176.870 -0.093 0.000 1.369 575 L CA -1.354 53.419 54.840 -0.111 0.000 0.845 575 L CB 0.516 42.487 42.059 -0.146 0.000 1.181 575 L HN -0.098 nan 8.230 nan 0.000 0.529 576 P HA 0.051 nan 4.420 nan 0.000 0.266 576 P C -0.074 177.193 177.300 -0.056 0.000 1.195 576 P CA 0.059 63.124 63.100 -0.059 0.000 0.768 576 P CB 1.209 32.880 31.700 -0.047 0.000 0.838 577 N N 0.586 119.258 118.700 -0.047 0.000 2.250 577 N HA -0.073 4.669 4.740 0.003 0.000 0.181 577 N C 0.576 176.066 175.510 -0.033 0.000 1.017 577 N CA 0.887 53.912 53.050 -0.040 0.000 0.866 577 N CB -0.378 38.091 38.487 -0.030 0.000 0.985 577 N HN 0.585 nan 8.380 nan 0.000 0.429 578 D N 1.232 121.614 120.400 -0.029 0.000 2.434 578 D HA -0.043 4.599 4.640 0.003 0.000 0.252 578 D C 1.045 177.329 176.300 -0.026 0.000 1.185 578 D CA 0.292 54.278 54.000 -0.024 0.000 0.886 578 D CB 1.063 41.851 40.800 -0.020 0.000 1.148 578 D HN 0.250 nan 8.370 nan 0.000 0.483 579 T N 1.677 116.217 114.554 -0.024 0.000 2.915 579 T HA -0.098 4.254 4.350 0.003 0.000 0.269 579 T C 2.157 176.844 174.700 -0.020 0.000 1.071 579 T CA 0.471 62.556 62.100 -0.025 0.000 1.132 579 T CB -0.055 68.799 68.868 -0.023 0.000 0.878 579 T HN 0.495 nan 8.240 nan 0.000 0.479 580 I N 0.860 121.420 120.570 -0.017 0.000 2.286 580 I HA -0.079 4.093 4.170 0.003 0.000 0.245 580 I C 2.794 178.900 176.117 -0.018 0.000 1.104 580 I CA 1.218 62.509 61.300 -0.015 0.000 1.397 580 I CB -0.221 37.772 38.000 -0.011 0.000 1.072 580 I HN 0.202 nan 8.210 nan 0.000 0.417 581 K N 0.114 120.501 120.400 -0.021 0.000 2.097 581 K HA -0.143 4.179 4.320 0.003 0.000 0.205 581 K C 2.359 178.941 176.600 -0.030 0.000 1.050 581 K CA 1.497 57.769 56.287 -0.025 0.000 0.938 581 K CB -0.241 32.243 32.500 -0.027 0.000 0.718 581 K HN 0.131 nan 8.250 nan 0.000 0.442 582 S N 0.736 116.418 115.700 -0.031 0.000 2.368 582 S HA -0.150 4.322 4.470 0.003 0.000 0.225 582 S C 2.069 176.652 174.600 -0.028 0.000 1.030 582 S CA 1.280 59.460 58.200 -0.034 0.000 0.999 582 S CB -0.175 63.003 63.200 -0.037 0.000 0.844 582 S HN 0.379 nan 8.310 nan 0.000 0.459 583 A N 1.096 123.902 122.820 -0.023 0.000 1.930 583 A HA 0.239 4.561 4.320 0.003 0.000 0.217 583 A C 2.412 179.983 177.584 -0.021 0.000 1.175 583 A CA 1.739 53.765 52.037 -0.018 0.000 0.627 583 A CB -1.219 17.773 19.000 -0.013 0.000 0.815 583 A HN 0.722 nan 8.150 nan 0.000 0.443 584 A N -0.524 122.280 122.820 -0.026 0.000 1.930 584 A HA 0.006 4.328 4.320 0.003 0.000 0.217 584 A C 2.111 179.664 177.584 -0.052 0.000 1.175 584 A CA 1.648 53.665 52.037 -0.033 0.000 0.627 584 A CB -0.535 18.447 19.000 -0.030 0.000 0.815 584 A HN 0.670 nan 8.150 nan 0.000 0.443 585 L N -0.105 121.088 121.223 -0.050 0.000 2.056 585 L HA -0.070 4.272 4.340 0.003 0.000 0.207 585 L C 2.242 179.079 176.870 -0.054 0.000 1.078 585 L CA 2.536 57.337 54.840 -0.064 0.000 0.749 585 L CB -0.532 41.500 42.059 -0.044 0.000 0.901 585 L HN 0.425 nan 8.230 nan 0.000 0.433 586 K N -0.612 119.772 120.400 -0.026 0.000 2.063 586 K HA -0.195 4.127 4.320 0.003 0.000 0.208 586 K C 2.001 178.592 176.600 -0.016 0.000 1.048 586 K CA 1.451 57.736 56.287 -0.004 0.000 0.928 586 K CB -0.266 32.235 32.500 0.002 0.000 0.713 586 K HN 0.471 nan 8.250 nan 0.000 0.442 587 A N 1.008 123.810 122.820 -0.029 0.000 1.877 587 A HA -0.224 4.098 4.320 0.003 0.000 0.216 587 A C 2.030 179.582 177.584 -0.054 0.000 1.186 587 A CA 1.583 53.604 52.037 -0.027 0.000 0.620 587 A CB -0.553 18.434 19.000 -0.022 0.000 0.822 587 A HN 0.471 nan 8.150 nan 0.000 0.443 588 Q N -1.047 118.679 119.800 -0.123 0.000 2.084 588 Q HA -0.192 4.150 4.340 0.003 0.000 0.202 588 Q C 2.162 178.010 176.000 -0.253 0.000 0.978 588 Q CA 1.672 57.305 55.803 -0.283 0.000 0.844 588 Q CB -0.436 27.983 28.738 -0.532 0.000 0.898 588 Q HN 0.733 nan 8.270 nan 0.000 0.426 589 C N 0.868 120.064 119.300 -0.174 0.000 2.449 589 C HA -0.046 4.416 4.460 0.003 0.000 0.283 589 C C 2.836 177.766 174.990 -0.100 0.000 1.453 589 C CA 0.793 59.720 59.018 -0.151 0.000 1.779 589 C CB -1.305 26.427 27.740 -0.013 0.000 1.779 589 C HN 0.581 nan 8.230 nan 0.000 0.546 590 S N 0.060 115.739 115.700 -0.035 0.000 2.474 590 S HA -0.134 4.339 4.470 0.003 0.000 0.235 590 S C 0.530 175.125 174.600 -0.008 0.000 0.997 590 S CA 1.479 59.678 58.200 -0.003 0.000 0.949 590 S CB -0.223 62.984 63.200 0.012 0.000 0.766 590 S HN 0.638 nan 8.310 nan 0.000 0.517 591 D N -0.169 120.233 120.400 0.003 0.000 2.861 591 D HA 0.328 4.970 4.640 0.003 0.000 0.357 591 D C 0.471 176.802 176.300 0.052 0.000 1.250 591 D CA -0.482 53.532 54.000 0.022 0.000 0.802 591 D CB -0.072 40.759 40.800 0.052 0.000 1.141 591 D HN 0.106 nan 8.370 nan 0.000 0.489 592 I N 0.657 121.177 120.570 -0.083 0.000 2.423 592 I HA -0.188 3.984 4.170 0.003 0.000 0.254 592 I C 1.204 177.276 176.117 -0.075 0.000 1.151 592 I CA 1.487 62.688 61.300 -0.165 0.000 1.421 592 I CB 0.096 37.707 38.000 -0.650 0.000 1.079 592 I HN 0.155 nan 8.210 nan 0.000 0.431 593 D N 0.095 120.451 120.400 -0.073 0.000 2.310 593 D HA -0.193 4.449 4.640 0.003 0.000 0.212 593 D C 1.966 178.213 176.300 -0.089 0.000 0.965 593 D CA 0.750 54.714 54.000 -0.061 0.000 0.879 593 D CB -0.071 40.702 40.800 -0.046 0.000 0.921 593 D HN 0.292 nan 8.370 nan 0.000 0.510 594 K N 0.045 120.361 120.400 -0.140 0.000 2.426 594 K HA -0.021 4.301 4.320 0.003 0.000 0.193 594 K C -0.384 175.853 176.600 -0.605 0.000 1.028 594 K CA 0.415 56.499 56.287 -0.339 0.000 1.047 594 K CB 0.084 32.342 32.500 -0.402 0.000 0.821 594 K HN 0.116 nan 8.250 nan 0.000 0.513 595 H N -1.059 117.976 119.070 -0.059 0.000 2.448 595 H HA 0.226 4.784 4.556 0.003 0.000 0.237 595 H C -2.256 173.049 175.328 -0.037 0.000 1.391 595 H CA -1.942 54.078 56.048 -0.046 0.000 1.477 595 H CB 1.406 31.135 29.762 -0.055 0.000 1.520 595 H HN 0.034 nan 8.280 nan 0.000 0.502 596 P HA -0.216 nan 4.420 nan 0.000 0.216 596 P C 1.588 178.919 177.300 0.052 0.000 1.150 596 P CA 1.256 64.373 63.100 0.028 0.000 0.843 596 P CB 0.600 32.304 31.700 0.007 0.000 0.787 597 E N -0.608 119.628 120.200 0.060 0.000 2.072 597 E HA -0.134 4.218 4.350 0.003 0.000 0.191 597 E C 1.913 178.555 176.600 0.070 0.000 0.985 597 E CA 0.864 57.299 56.400 0.059 0.000 0.801 597 E CB -0.428 29.304 29.700 0.054 0.000 0.750 597 E HN 0.188 nan 8.360 nan 0.000 0.452 598 L N 0.494 121.767 121.223 0.083 0.000 2.093 598 L HA -0.153 4.190 4.340 0.003 0.000 0.208 598 L C 2.665 179.604 176.870 0.114 0.000 1.085 598 L CA 1.004 55.889 54.840 0.076 0.000 0.755 598 L CB -0.317 41.763 42.059 0.035 0.000 0.904 598 L HN 0.053 nan 8.230 nan 0.000 0.435 599 K N 0.447 120.908 120.400 0.102 0.000 2.026 599 K HA -0.182 4.140 4.320 0.003 0.000 0.208 599 K C 2.189 178.878 176.600 0.149 0.000 1.048 599 K CA 1.379 57.752 56.287 0.144 0.000 0.929 599 K CB -0.102 32.444 32.500 0.077 0.000 0.713 599 K HN 0.253 nan 8.250 nan 0.000 0.439 600 A N 1.403 124.284 122.820 0.103 0.000 1.908 600 A HA -0.210 4.112 4.320 0.003 0.000 0.218 600 A C 1.903 179.549 177.584 0.104 0.000 1.181 600 A CA 1.821 53.913 52.037 0.092 0.000 0.627 600 A CB -0.389 18.651 19.000 0.067 0.000 0.818 600 A HN 0.310 nan 8.150 nan 0.000 0.445 601 K N -1.580 118.880 120.400 0.100 0.000 2.057 601 K HA -0.137 4.185 4.320 0.003 0.000 0.207 601 K C 2.086 178.746 176.600 0.100 0.000 1.049 601 K CA 1.668 58.013 56.287 0.098 0.000 0.931 601 K CB -0.265 32.277 32.500 0.069 0.000 0.714 601 K HN 0.462 nan 8.250 nan 0.000 0.440 602 M N 1.814 121.485 119.600 0.119 0.000 2.086 602 M HA -0.170 4.313 4.480 0.003 0.000 0.261 602 M C 1.546 177.888 176.300 0.070 0.000 1.067 602 M CA 1.778 57.133 55.300 0.092 0.000 1.116 602 M CB -0.033 32.672 32.600 0.175 0.000 1.348 602 M HN 0.064 nan 8.290 nan 0.000 0.407 603 E N -1.333 118.931 120.200 0.106 0.000 2.110 603 E HA -0.168 4.184 4.350 0.003 0.000 0.193 603 E C 1.850 178.513 176.600 0.106 0.000 0.988 603 E CA 1.734 58.189 56.400 0.091 0.000 0.804 603 E CB -0.282 29.480 29.700 0.104 0.000 0.745 603 E HN 0.550 nan 8.360 nan 0.000 0.458 604 T N 1.468 116.103 114.554 0.135 0.000 2.777 604 T HA -0.127 4.225 4.350 0.003 0.000 0.266 604 T C 1.805 176.647 174.700 0.235 0.000 1.040 604 T CA 0.718 62.937 62.100 0.198 0.000 1.141 604 T CB -0.177 68.836 68.868 0.241 0.000 0.868 604 T HN 0.022 nan 8.240 nan 0.000 0.444 605 L N 1.517 122.843 121.223 0.172 0.000 2.056 605 L HA 0.071 4.413 4.340 0.003 0.000 0.207 605 L C 2.353 179.286 176.870 0.105 0.000 1.078 605 L CA 1.795 56.721 54.840 0.144 0.000 0.749 605 L CB -0.548 41.528 42.059 0.028 0.000 0.901 605 L HN 0.105 nan 8.230 nan 0.000 0.433 606 K N -0.680 119.752 120.400 0.053 0.000 2.063 606 K HA -0.273 4.049 4.320 0.003 0.000 0.208 606 K C 2.083 178.702 176.600 0.031 0.000 1.048 606 K CA 1.709 58.003 56.287 0.012 0.000 0.928 606 K CB -0.107 32.385 32.500 -0.013 0.000 0.713 606 K HN 0.304 nan 8.250 nan 0.000 0.442 607 E N 0.562 120.811 120.200 0.082 0.000 2.077 607 E HA -0.133 4.219 4.350 0.003 0.000 0.193 607 E C 1.798 178.486 176.600 0.146 0.000 0.989 607 E CA 1.397 57.855 56.400 0.097 0.000 0.800 607 E CB -0.208 29.588 29.700 0.161 0.000 0.746 607 E HN 0.166 nan 8.360 nan 0.000 0.452 608 V N 0.757 120.804 119.914 0.223 0.000 2.343 608 V HA -0.242 3.880 4.120 0.003 0.000 0.247 608 V C 2.415 178.615 176.094 0.177 0.000 1.051 608 V CA 1.838 64.300 62.300 0.271 0.000 1.036 608 V CB -0.454 31.574 31.823 0.340 0.000 0.654 608 V HN 0.323 nan 8.190 nan 0.000 0.451 609 I N 1.062 121.686 120.570 0.089 0.000 2.286 609 I HA -0.243 3.929 4.170 0.003 0.000 0.248 609 I C 2.656 178.748 176.117 -0.041 0.000 1.115 609 I CA 1.986 63.284 61.300 -0.003 0.000 1.392 609 I CB -0.708 37.253 38.000 -0.065 0.000 1.065 609 I HN 0.524 nan 8.210 nan 0.000 0.418 610 T N -2.619 111.865 114.554 -0.117 0.000 2.977 610 T HA -0.173 4.179 4.350 0.003 0.000 0.271 610 T C 1.385 175.898 174.700 -0.311 0.000 1.105 610 T CA 1.156 63.108 62.100 -0.246 0.000 1.116 610 T CB -0.349 68.292 68.868 -0.378 0.000 0.878 610 T HN 0.397 nan 8.240 nan 0.000 0.509 611 H N -0.507 118.607 119.070 0.073 0.000 2.592 611 H HA 0.244 4.802 4.556 0.003 0.000 0.279 611 H C 0.328 175.705 175.328 0.082 0.000 1.089 611 H CA -0.539 55.553 56.048 0.074 0.000 1.150 611 H CB -0.284 29.524 29.762 0.076 0.000 1.575 611 H HN 0.484 nan 8.280 nan 0.000 0.547 612 H N 4.234 123.325 119.070 0.034 0.000 2.964 612 H HA -0.016 4.541 4.556 0.003 0.000 0.328 612 H C -1.269 174.062 175.328 0.006 0.000 1.030 612 H CA -1.072 54.936 56.048 -0.067 0.000 1.445 612 H CB 1.567 31.162 29.762 -0.279 0.000 1.449 612 H HN 0.133 nan 8.280 nan 0.000 0.581 613 P HA -0.126 nan 4.420 nan 0.000 0.220 613 P C 0.302 177.713 177.300 0.185 0.000 1.148 613 P CA 1.242 64.392 63.100 0.083 0.000 0.803 613 P CB 0.376 32.099 31.700 0.040 0.000 0.782 614 Q N -0.585 119.455 119.800 0.399 0.000 2.201 614 Q HA 0.140 4.482 4.340 0.003 0.000 0.236 614 Q C 1.848 177.883 176.000 0.058 0.000 0.857 614 Q CA -0.271 55.684 55.803 0.255 0.000 1.025 614 Q CB 0.313 29.256 28.738 0.342 0.000 1.124 614 Q HN 0.212 nan 8.270 nan 0.000 0.473 615 K N 1.430 121.872 120.400 0.070 0.000 2.074 615 K HA -0.235 4.087 4.320 0.003 0.000 0.209 615 K C 1.241 177.805 176.600 -0.060 0.000 1.048 615 K CA 1.510 57.760 56.287 -0.062 0.000 0.926 615 K CB 0.266 32.764 32.500 -0.004 0.000 0.713 615 K HN 0.287 nan 8.250 nan 0.000 0.444 616 E N 0.293 120.492 120.200 -0.001 0.000 2.058 616 E HA -0.261 4.091 4.350 0.003 0.000 0.194 616 E C 2.039 178.638 176.600 -0.002 0.000 0.997 616 E CA 1.605 58.009 56.400 0.007 0.000 0.801 616 E CB -0.050 29.670 29.700 0.033 0.000 0.746 616 E HN 0.193 nan 8.360 nan 0.000 0.450 617 K N 1.211 121.615 120.400 0.007 0.000 2.057 617 K HA -0.109 4.213 4.320 0.003 0.000 0.206 617 K C 1.977 178.539 176.600 -0.064 0.000 1.050 617 K CA 0.923 57.224 56.287 0.024 0.000 0.935 617 K CB -0.166 32.408 32.500 0.124 0.000 0.715 617 K HN 0.049 nan 8.250 nan 0.000 0.439 618 L N 0.096 121.189 121.223 -0.217 0.000 2.083 618 L HA -0.097 4.245 4.340 0.003 0.000 0.209 618 L C 2.507 179.307 176.870 -0.116 0.000 1.083 618 L CA 1.165 55.816 54.840 -0.314 0.000 0.752 618 L CB -0.612 41.130 42.059 -0.527 0.000 0.899 618 L HN 0.304 nan 8.230 nan 0.000 0.433 619 A N -0.025 122.745 122.820 -0.083 0.000 1.930 619 A HA -0.182 4.140 4.320 0.003 0.000 0.217 619 A C 2.161 179.741 177.584 -0.006 0.000 1.175 619 A CA 1.352 53.365 52.037 -0.039 0.000 0.627 619 A CB -0.332 18.653 19.000 -0.025 0.000 0.815 619 A HN 0.444 nan 8.150 nan 0.000 0.443 620 E N -0.293 119.913 120.200 0.011 0.000 2.110 620 E HA -0.149 4.203 4.350 0.003 0.000 0.193 620 E C 1.820 178.461 176.600 0.068 0.000 0.988 620 E CA 1.185 57.607 56.400 0.037 0.000 0.804 620 E CB -0.292 29.435 29.700 0.045 0.000 0.745 620 E HN 0.697 nan 8.360 nan 0.000 0.458 621 I N 1.226 121.851 120.570 0.093 0.000 2.252 621 I HA -0.246 3.926 4.170 0.003 0.000 0.245 621 I C 2.549 178.816 176.117 0.251 0.000 1.102 621 I CA 0.874 62.296 61.300 0.204 0.000 1.385 621 I CB -0.243 37.885 38.000 0.215 0.000 1.064 621 I HN 0.067 nan 8.210 nan 0.000 0.414 622 A N 0.764 123.638 122.820 0.089 0.000 1.940 622 A HA -0.166 4.156 4.320 0.003 0.000 0.219 622 A C 2.273 179.773 177.584 -0.139 0.000 1.176 622 A CA 1.441 53.334 52.037 -0.239 0.000 0.631 622 A CB -0.823 17.976 19.000 -0.335 0.000 0.814 622 A HN 0.406 nan 8.150 nan 0.000 0.446 623 L N -1.040 120.167 121.223 -0.028 0.000 2.217 623 L HA -0.184 4.158 4.340 0.003 0.000 0.211 623 L C 2.812 179.710 176.870 0.047 0.000 1.107 623 L CA 1.503 56.346 54.840 0.006 0.000 0.783 623 L CB -0.411 41.662 42.059 0.022 0.000 0.919 623 L HN 0.612 nan 8.230 nan 0.000 0.442 624 Q N -0.055 119.799 119.800 0.091 0.000 2.083 624 Q HA -0.187 4.155 4.340 0.003 0.000 0.198 624 Q C 2.210 178.257 176.000 0.078 0.000 0.969 624 Q CA 1.568 57.415 55.803 0.073 0.000 0.838 624 Q CB -0.042 28.739 28.738 0.072 0.000 0.900 624 Q HN 0.335 nan 8.270 nan 0.000 0.436 625 F N 0.415 120.336 119.950 -0.047 0.000 2.171 625 F HA -0.130 4.399 4.527 0.003 0.000 0.300 625 F C 2.319 178.087 175.800 -0.054 0.000 1.090 625 F CA 1.166 59.147 58.000 -0.032 0.000 1.293 625 F CB -0.522 38.417 39.000 -0.101 0.000 1.013 625 F HN 0.212 nan 8.300 nan 0.000 0.486 626 A N 0.159 123.037 122.820 0.095 0.000 1.877 626 A HA -0.177 4.145 4.320 0.003 0.000 0.216 626 A C 2.332 179.946 177.584 0.049 0.000 1.186 626 A CA 1.589 53.648 52.037 0.038 0.000 0.620 626 A CB -0.552 18.451 19.000 0.005 0.000 0.822 626 A HN 0.311 nan 8.150 nan 0.000 0.443 627 R N -0.735 119.790 120.500 0.042 0.000 2.090 627 R HA -0.023 4.319 4.340 0.003 0.000 0.228 627 R C 1.571 177.893 176.300 0.037 0.000 1.110 627 R CA 1.225 57.345 56.100 0.034 0.000 0.973 627 R CB -0.105 30.212 30.300 0.028 0.000 0.869 627 R HN 0.465 nan 8.270 nan 0.000 0.440 628 E N -0.452 119.768 120.200 0.032 0.000 2.415 628 E HA 0.086 4.438 4.350 0.003 0.000 0.197 628 E C 0.771 177.412 176.600 0.068 0.000 1.007 628 E CA 0.523 56.960 56.400 0.062 0.000 0.890 628 E CB 1.016 30.694 29.700 -0.036 0.000 0.891 628 E HN 0.263 nan 8.360 nan 0.000 0.496 629 A N -0.266 122.590 122.820 0.061 0.000 2.661 629 A HA 0.486 4.808 4.320 0.003 0.000 0.278 629 A C 1.241 178.915 177.584 0.149 0.000 1.090 629 A CA 0.343 52.458 52.037 0.130 0.000 0.969 629 A CB 0.271 19.406 19.000 0.226 0.000 1.240 629 A HN 0.109 nan 8.150 nan 0.000 0.578 630 G N -0.098 108.760 108.800 0.097 0.000 2.225 630 G HA2 -0.288 3.674 3.960 0.003 0.000 0.267 630 G HA3 -0.288 3.674 3.960 0.003 0.000 0.267 630 G C 0.868 175.811 174.900 0.072 0.000 1.024 630 G CA 0.723 45.869 45.100 0.076 0.000 0.784 630 G HN 1.087 nan 8.290 nan 0.000 0.507 631 L N 0.863 122.131 121.223 0.074 0.000 2.081 631 L HA 0.008 4.350 4.340 0.003 0.000 0.212 631 L C 2.711 179.550 176.870 -0.051 0.000 1.080 631 L CA 3.353 58.191 54.840 -0.003 0.000 0.754 631 L CB -0.289 41.704 42.059 -0.110 0.000 0.893 631 L HN 0.704 nan 8.230 nan 0.000 0.433 632 T N -3.840 110.711 114.554 -0.005 0.000 3.176 632 T HA 0.107 4.459 4.350 0.003 0.000 0.263 632 T C 1.595 176.372 174.700 0.128 0.000 1.021 632 T CA 0.044 62.197 62.100 0.088 0.000 0.905 632 T CB -0.429 68.551 68.868 0.186 0.000 1.057 632 T HN 0.547 nan 8.240 nan 0.000 0.558 633 R N 1.032 121.579 120.500 0.080 0.000 2.200 633 R HA 0.089 4.431 4.340 0.003 0.000 0.234 633 R C 1.570 177.912 176.300 0.070 0.000 1.127 633 R CA 0.982 57.123 56.100 0.068 0.000 0.989 633 R CB -0.806 29.524 30.300 0.050 0.000 0.869 633 R HN 0.399 nan 8.270 nan 0.000 0.459 634 L N 0.791 122.066 121.223 0.088 0.000 2.591 634 L HA 0.155 4.497 4.340 0.003 0.000 0.228 634 L C 0.444 177.371 176.870 0.095 0.000 1.133 634 L CA 0.128 55.017 54.840 0.081 0.000 0.880 634 L CB -0.388 41.719 42.059 0.079 0.000 1.033 634 L HN 0.220 nan 8.230 nan 0.000 0.450 635 K N -0.212 120.265 120.400 0.128 0.000 1.824 635 K HA -0.312 4.010 4.320 0.003 0.000 0.120 635 K C 1.364 177.987 176.600 0.039 0.000 1.268 635 K CA 1.310 57.641 56.287 0.073 0.000 0.420 635 K CB -1.637 30.860 32.500 -0.005 0.000 0.586 635 K HN 0.307 nan 8.250 nan 0.000 0.907 636 G N 1.018 109.782 108.800 -0.059 0.000 2.535 636 G HA2 -0.204 3.758 3.960 0.003 0.000 0.218 636 G HA3 -0.204 3.758 3.960 0.003 0.000 0.218 636 G C 0.891 175.813 174.900 0.036 0.000 1.122 636 G CA 0.790 45.855 45.100 -0.059 0.000 0.769 636 G HN 0.392 nan 8.290 nan 0.000 0.549 637 E N 0.657 120.891 120.200 0.057 0.000 2.465 637 E HA 0.041 4.393 4.350 0.003 0.000 0.191 637 E C 0.684 177.345 176.600 0.102 0.000 1.053 637 E CA 0.007 56.449 56.400 0.069 0.000 0.869 637 E CB -0.092 29.638 29.700 0.049 0.000 0.977 637 E HN 0.154 nan 8.360 nan 0.000 0.483 638 T N 3.241 117.888 114.554 0.155 0.000 2.940 638 T HA -0.037 4.315 4.350 0.003 0.000 0.309 638 T C 0.434 175.220 174.700 0.143 0.000 1.056 638 T CA -0.027 62.174 62.100 0.168 0.000 1.137 638 T CB 0.492 69.536 68.868 0.293 0.000 0.976 638 T HN 0.237 nan 8.240 nan 0.000 0.547 639 D N 2.345 122.806 120.400 0.101 0.000 2.390 639 D HA -0.124 4.519 4.640 0.003 0.000 0.236 639 D C 1.064 177.449 176.300 0.141 0.000 1.189 639 D CA -0.391 53.676 54.000 0.113 0.000 0.887 639 D CB 0.650 41.499 40.800 0.082 0.000 1.198 639 D HN 0.556 nan 8.370 nan 0.000 0.444 640 Y N 1.907 122.231 120.300 0.041 0.000 2.053 640 Y HA -0.298 4.254 4.550 0.003 0.000 0.277 640 Y C 2.212 178.129 175.900 0.028 0.000 1.159 640 Y CA 2.091 60.217 58.100 0.042 0.000 1.125 640 Y CB -0.550 37.928 38.460 0.030 0.000 0.969 640 Y HN 0.270 nan 8.280 nan 0.000 0.492 641 V N 0.080 120.022 119.914 0.047 0.000 2.261 641 V HA -0.297 3.826 4.120 0.003 0.000 0.246 641 V C 2.372 178.387 176.094 -0.131 0.000 1.047 641 V CA 1.893 64.141 62.300 -0.088 0.000 1.015 641 V CB -1.043 30.786 31.823 0.011 0.000 0.642 641 V HN 0.514 nan 8.190 nan 0.000 0.446 642 L N 0.052 121.228 121.223 -0.077 0.000 2.083 642 L HA -0.114 4.228 4.340 0.003 0.000 0.209 642 L C 2.472 179.224 176.870 -0.197 0.000 1.083 642 L CA 2.089 56.860 54.840 -0.114 0.000 0.752 642 L CB -0.719 41.282 42.059 -0.095 0.000 0.899 642 L HN 0.271 nan 8.230 nan 0.000 0.433 643 S N -0.029 115.606 115.700 -0.107 0.000 2.368 643 S HA -0.147 4.325 4.470 0.003 0.000 0.225 643 S C 1.785 176.372 174.600 -0.022 0.000 1.030 643 S CA 1.397 59.611 58.200 0.024 0.000 0.999 643 S CB -0.504 62.825 63.200 0.214 0.000 0.844 643 S HN 0.578 nan 8.310 nan 0.000 0.459 644 N N 0.928 119.523 118.700 -0.175 0.000 2.188 644 N HA -0.035 4.707 4.740 0.003 0.000 0.184 644 N C 1.732 177.162 175.510 -0.134 0.000 1.018 644 N CA 0.920 53.859 53.050 -0.186 0.000 0.858 644 N CB -0.206 38.059 38.487 -0.370 0.000 0.989 644 N HN 0.200 nan 8.380 nan 0.000 0.426 645 V N 1.981 121.800 119.914 -0.159 0.000 2.307 645 V HA -0.165 3.957 4.120 0.003 0.000 0.245 645 V C 2.440 178.445 176.094 -0.149 0.000 1.045 645 V CA 1.164 63.379 62.300 -0.141 0.000 1.024 645 V CB -0.426 31.317 31.823 -0.134 0.000 0.651 645 V HN 0.219 nan 8.190 nan 0.000 0.449 646 L N -0.260 120.800 121.223 -0.273 0.000 2.083 646 L HA -0.178 4.164 4.340 0.003 0.000 0.209 646 L C 2.303 179.069 176.870 -0.174 0.000 1.083 646 L CA 1.464 56.008 54.840 -0.492 0.000 0.752 646 L CB -0.670 40.532 42.059 -1.428 0.000 0.899 646 L HN 0.334 nan 8.230 nan 0.000 0.433 647 D N -0.050 120.398 120.400 0.079 0.000 2.178 647 D HA -0.109 4.533 4.640 0.003 0.000 0.202 647 D C 2.129 178.467 176.300 0.064 0.000 0.974 647 D CA 1.314 55.448 54.000 0.223 0.000 0.841 647 D CB -0.188 40.732 40.800 0.200 0.000 0.953 647 D HN 0.335 nan 8.370 nan 0.000 0.478 648 G N 0.497 109.289 108.800 -0.013 0.000 2.422 648 G HA2 -0.167 3.795 3.960 0.003 0.000 0.218 648 G HA3 -0.167 3.795 3.960 0.003 0.000 0.218 648 G C 1.717 176.583 174.900 -0.056 0.000 1.146 648 G CA 0.261 45.334 45.100 -0.046 0.000 0.769 648 G HN 0.261 nan 8.290 nan 0.000 0.547 649 L N -0.391 120.795 121.223 -0.062 0.000 2.162 649 L HA 0.330 4.672 4.340 0.003 0.000 0.205 649 L C 0.802 177.663 176.870 -0.014 0.000 1.086 649 L CA 0.487 55.289 54.840 -0.064 0.000 0.778 649 L CB 0.088 42.094 42.059 -0.088 0.000 0.928 649 L HN 0.073 nan 8.230 nan 0.000 0.446 650 I N 0.179 120.773 120.570 0.040 0.000 2.621 650 I HA 0.178 4.350 4.170 0.003 0.000 0.276 650 I C 1.357 177.555 176.117 0.135 0.000 1.118 650 I CA -0.333 61.032 61.300 0.109 0.000 1.159 650 I CB 1.244 39.371 38.000 0.213 0.000 1.357 650 I HN -0.012 nan 8.210 nan 0.000 0.513 651 G N 3.635 112.474 108.800 0.066 0.000 2.503 651 G HA2 -0.322 3.640 3.960 0.003 0.000 0.221 651 G HA3 -0.322 3.640 3.960 0.003 0.000 0.221 651 G C 1.036 175.963 174.900 0.045 0.000 1.131 651 G CA 1.410 46.539 45.100 0.048 0.000 0.756 651 G HN 0.754 nan 8.290 nan 0.000 0.572 652 D N -0.753 119.669 120.400 0.037 0.000 2.349 652 D HA 0.240 4.882 4.640 0.003 0.000 0.224 652 D C 1.810 178.083 176.300 -0.044 0.000 1.029 652 D CA 0.648 54.648 54.000 -0.000 0.000 0.879 652 D CB -0.718 40.078 40.800 -0.006 0.000 0.906 652 D HN 0.465 nan 8.370 nan 0.000 0.528 653 G N 0.569 109.362 108.800 -0.012 0.000 2.200 653 G HA2 -0.407 3.555 3.960 0.003 0.000 0.267 653 G HA3 -0.407 3.555 3.960 0.003 0.000 0.267 653 G C 1.238 175.824 174.900 -0.523 0.000 0.993 653 G CA 1.103 46.062 45.100 -0.235 0.000 0.701 653 G HN 0.709 nan 8.290 nan 0.000 0.524 654 S N -0.268 115.302 115.700 -0.216 0.000 2.500 654 S HA -0.132 4.340 4.470 0.003 0.000 0.239 654 S C 1.983 176.484 174.600 -0.166 0.000 0.989 654 S CA 1.439 59.533 58.200 -0.177 0.000 0.951 654 S CB -0.850 62.319 63.200 -0.050 0.000 0.759 654 S HN 1.148 nan 8.310 nan 0.000 0.523 655 W N 1.870 123.149 121.300 -0.035 0.000 2.468 655 W HA 0.025 4.688 4.660 0.004 0.000 0.262 655 W C 1.614 178.110 176.519 -0.038 0.000 1.241 655 W CA 0.391 57.710 57.345 -0.043 0.000 1.232 655 W CB -0.795 28.627 29.460 -0.064 0.000 1.124 655 W HN 0.336 nan 8.180 nan 0.000 0.597 656 R N 0.964 121.057 120.500 -0.679 0.000 2.073 656 R HA 0.131 4.473 4.340 0.003 0.000 0.229 656 R C 1.429 177.599 176.300 -0.217 0.000 1.120 656 R CA 1.314 57.083 56.100 -0.552 0.000 0.967 656 R CB -0.306 29.529 30.300 -0.775 0.000 0.862 656 R HN 0.080 nan 8.270 nan 0.000 0.436 657 A N 0.000 122.703 122.820 -0.196 0.000 2.254 657 A HA 0.000 4.322 4.320 0.003 0.000 0.244 657 A CA 0.000 51.974 52.037 -0.104 0.000 0.836 657 A CB 0.000 18.935 19.000 -0.109 0.000 0.831 657 A HN 0.000 nan 8.150 nan 0.000 0.486