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 2xdy_1_A DATA FIRST_RESID 514 DATA SEQUENCE KIEKWTYLEL KGSKANEGVP QAMTAFAEFL NRTGIPINPR FSPGMSMSVP DATA SEQUENCE GSEKEFFAKV KELMSSHQFV VVLLPRKDVA IYNMVKRAAD ITFGVHTVCC DATA SEQUENCE VAEKFLSTKG QLGYFANVGL KVNLKFG 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 514 K HA 0.000 nan 4.320 nan 0.000 0.191 514 K C 0.000 176.532 176.600 -0.113 0.000 0.988 514 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 514 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 515 I N 4.011 124.435 120.570 -0.244 0.000 2.505 515 I HA -0.008 4.165 4.170 0.004 0.000 0.287 515 I C 1.104 177.242 176.117 0.035 0.000 1.104 515 I CA 0.246 61.427 61.300 -0.198 0.000 1.387 515 I CB 1.043 38.736 38.000 -0.513 0.000 1.404 515 I HN 0.706 nan 8.210 nan 0.000 0.528 516 E N 5.259 125.543 120.200 0.141 0.000 2.244 516 E HA 0.129 4.481 4.350 0.004 0.000 0.196 516 E C -0.017 176.758 176.600 0.290 0.000 0.939 516 E CA 0.870 57.383 56.400 0.188 0.000 0.884 516 E CB 0.513 30.282 29.700 0.116 0.000 0.850 516 E HN 0.379 nan 8.360 nan 0.000 0.481 517 K N 1.318 121.908 120.400 0.317 0.000 2.449 517 K HA 0.252 4.575 4.320 0.004 0.000 0.257 517 K C -1.164 175.778 176.600 0.570 0.000 0.989 517 K CA -0.689 55.803 56.287 0.341 0.000 0.916 517 K CB 1.137 33.748 32.500 0.186 0.000 1.136 517 K HN 0.137 nan 8.250 nan 0.000 0.439 518 W N 0.878 122.399 121.300 0.369 0.000 3.075 518 W HA 0.655 5.314 4.660 -0.001 0.000 0.334 518 W C -1.237 175.384 176.519 0.170 0.000 1.243 518 W CA -0.804 56.731 57.345 0.318 0.000 1.170 518 W CB 1.145 30.852 29.460 0.413 0.000 1.452 518 W HN 0.425 nan 8.180 nan 0.000 0.572 519 T N 0.207 114.731 114.554 -0.050 0.000 2.637 519 T HA 0.639 4.991 4.350 0.004 0.000 0.303 519 T C -1.966 172.654 174.700 -0.134 0.000 1.288 519 T CA -0.304 61.584 62.100 -0.354 0.000 1.040 519 T CB 1.064 69.531 68.868 -0.670 0.000 1.644 519 T HN 0.695 nan 8.240 nan 0.000 0.480 520 Y N 0.296 120.417 120.300 -0.298 0.000 2.576 520 Y HA 0.889 5.440 4.550 0.003 0.000 0.346 520 Y C -1.605 174.169 175.900 -0.210 0.000 1.018 520 Y CA -1.542 56.410 58.100 -0.247 0.000 1.050 520 Y CB 1.198 39.487 38.460 -0.284 0.000 1.280 520 Y HN 0.561 nan 8.280 nan 0.000 0.474 521 L N 2.388 123.603 121.223 -0.013 0.000 2.356 521 L HA 0.544 4.886 4.340 0.004 0.000 0.277 521 L C -1.063 175.843 176.870 0.060 0.000 0.996 521 L CA -0.595 54.224 54.840 -0.034 0.000 0.822 521 L CB 1.929 43.964 42.059 -0.039 0.000 1.256 521 L HN 0.896 nan 8.230 nan 0.000 0.413 522 E N 5.328 125.574 120.200 0.076 0.000 2.114 522 E HA 0.388 4.740 4.350 0.004 0.000 0.266 522 E C -1.468 175.164 176.600 0.053 0.000 0.896 522 E CA -0.558 55.887 56.400 0.075 0.000 0.750 522 E CB 0.933 30.708 29.700 0.125 0.000 1.121 522 E HN 0.675 nan 8.360 nan 0.000 0.413 523 L N 5.189 126.440 121.223 0.047 0.000 2.261 523 L HA 0.337 4.679 4.340 0.004 0.000 0.289 523 L C 0.337 177.227 176.870 0.034 0.000 1.059 523 L CA -0.532 54.340 54.840 0.053 0.000 0.816 523 L CB 0.617 42.711 42.059 0.059 0.000 1.191 523 L HN 0.350 nan 8.230 nan 0.000 0.431 524 K N 2.151 122.571 120.400 0.034 0.000 2.436 524 K HA 0.307 4.629 4.320 0.004 0.000 0.275 524 K C 0.519 177.130 176.600 0.018 0.000 0.999 524 K CA -0.066 56.236 56.287 0.025 0.000 0.980 524 K CB 0.997 33.512 32.500 0.025 0.000 0.919 524 K HN 0.758 nan 8.250 nan 0.000 0.484 525 G N -0.030 108.777 108.800 0.012 0.000 2.938 525 G HA2 0.131 4.093 3.960 0.004 0.000 0.258 525 G HA3 0.131 4.093 3.960 0.004 0.000 0.258 525 G C 0.854 175.758 174.900 0.007 0.000 1.356 525 G CA -0.357 44.748 45.100 0.008 0.000 1.052 525 G HN 0.571 nan 8.290 nan 0.000 0.550 526 S N -0.716 114.987 115.700 0.004 0.000 2.359 526 S HA -0.111 4.361 4.470 0.004 0.000 0.224 526 S C 1.113 175.715 174.600 0.003 0.000 1.035 526 S CA 1.501 59.703 58.200 0.003 0.000 1.018 526 S CB -0.574 62.627 63.200 0.001 0.000 0.876 526 S HN 0.735 nan 8.310 nan 0.000 0.448 527 K N 1.629 122.029 120.400 0.001 0.000 2.174 527 K HA 0.703 5.025 4.320 0.004 0.000 0.275 527 K C -0.408 176.195 176.600 0.005 0.000 1.015 527 K CA -0.488 55.800 56.287 0.002 0.000 0.933 527 K CB 1.215 33.713 32.500 -0.002 0.000 1.025 527 K HN 0.181 nan 8.250 nan 0.000 0.463 528 A N 3.304 126.128 122.820 0.008 0.000 2.388 528 A HA 0.172 4.494 4.320 0.004 0.000 0.257 528 A C -0.530 177.061 177.584 0.011 0.000 1.095 528 A CA -0.862 51.183 52.037 0.012 0.000 0.791 528 A CB 0.031 19.040 19.000 0.015 0.000 1.029 528 A HN 0.829 nan 8.150 nan 0.000 0.489 529 N N 2.134 120.843 118.700 0.014 0.000 2.472 529 N HA 0.263 5.005 4.740 0.004 0.000 0.277 529 N C -0.584 174.938 175.510 0.019 0.000 1.081 529 N CA -0.060 52.998 53.050 0.013 0.000 0.973 529 N CB 1.063 39.556 38.487 0.009 0.000 1.105 529 N HN 0.580 nan 8.380 nan 0.000 0.470 530 E N -0.160 120.051 120.200 0.019 0.000 2.195 530 E HA 0.437 4.789 4.350 0.004 0.000 0.271 530 E C 0.733 177.351 176.600 0.031 0.000 0.923 530 E CA -0.796 55.619 56.400 0.024 0.000 0.790 530 E CB 1.626 31.338 29.700 0.019 0.000 1.155 530 E HN 0.735 nan 8.360 nan 0.000 0.402 531 G N 1.399 110.224 108.800 0.040 0.000 2.137 531 G HA2 -0.284 3.678 3.960 0.004 0.000 0.237 531 G HA3 -0.284 3.678 3.960 0.004 0.000 0.237 531 G C 0.873 175.809 174.900 0.059 0.000 1.002 531 G CA 0.326 45.458 45.100 0.053 0.000 0.702 531 G HN 0.357 nan 8.290 nan 0.000 0.515 532 V N 0.956 120.882 119.914 0.020 0.000 2.244 532 V HA -0.118 4.004 4.120 0.004 0.000 0.244 532 V C 0.934 176.952 176.094 -0.127 0.000 1.042 532 V CA 2.646 64.900 62.300 -0.077 0.000 1.006 532 V CB -1.101 30.604 31.823 -0.197 0.000 0.641 532 V HN 0.378 nan 8.190 nan 0.000 0.446 533 P HA -0.199 nan 4.420 nan 0.000 0.215 533 P C 1.663 179.122 177.300 0.264 0.000 1.157 533 P CA 1.489 64.689 63.100 0.167 0.000 0.874 533 P CB -0.064 31.828 31.700 0.321 0.000 0.790 534 Q N -0.646 119.272 119.800 0.197 0.000 2.084 534 Q HA -0.084 4.259 4.340 0.004 0.000 0.202 534 Q C 2.302 178.438 176.000 0.225 0.000 0.978 534 Q CA 2.001 57.925 55.803 0.202 0.000 0.844 534 Q CB -1.347 27.474 28.738 0.139 0.000 0.898 534 Q HN 0.193 nan 8.270 nan 0.000 0.426 535 A N 0.074 123.017 122.820 0.205 0.000 1.930 535 A HA -0.160 4.162 4.320 0.004 0.000 0.217 535 A C 1.933 179.735 177.584 0.363 0.000 1.175 535 A CA 1.332 53.529 52.037 0.267 0.000 0.627 535 A CB -0.396 18.751 19.000 0.245 0.000 0.815 535 A HN 0.247 nan 8.150 nan 0.000 0.443 536 M N -0.209 119.589 119.600 0.330 0.000 2.108 536 M HA -0.128 4.354 4.480 0.004 0.000 0.261 536 M C 2.195 178.845 176.300 0.583 0.000 1.066 536 M CA 2.128 57.660 55.300 0.386 0.000 1.107 536 M CB -1.996 30.472 32.600 -0.221 0.000 1.356 536 M HN 0.451 nan 8.290 nan 0.000 0.406 537 T N 1.201 116.098 114.554 0.573 0.000 2.708 537 T HA -0.086 4.267 4.350 0.004 0.000 0.266 537 T C 1.917 176.832 174.700 0.358 0.000 1.037 537 T CA 1.752 64.159 62.100 0.513 0.000 1.146 537 T CB -0.407 68.697 68.868 0.393 0.000 0.865 537 T HN 0.503 nan 8.240 nan 0.000 0.435 538 A N 1.088 124.105 122.820 0.328 0.000 1.940 538 A HA -0.070 4.252 4.320 0.004 0.000 0.219 538 A C 2.015 179.771 177.584 0.287 0.000 1.176 538 A CA 1.423 53.658 52.037 0.330 0.000 0.631 538 A CB -0.957 18.276 19.000 0.389 0.000 0.814 538 A HN 0.458 nan 8.150 nan 0.000 0.446 539 F N 0.996 120.871 119.950 -0.125 0.000 2.134 539 F HA -0.043 4.487 4.527 0.006 0.000 0.299 539 F C 2.529 178.224 175.800 -0.175 0.000 1.097 539 F CA 0.886 58.509 58.000 -0.629 0.000 1.264 539 F CB -0.717 37.908 39.000 -0.626 0.000 1.001 539 F HN 0.249 nan 8.300 nan 0.000 0.479 540 A N 0.301 123.076 122.820 -0.074 0.000 1.902 540 A HA -0.174 4.148 4.320 0.004 0.000 0.217 540 A C 2.175 179.699 177.584 -0.100 0.000 1.181 540 A CA 1.739 53.677 52.037 -0.165 0.000 0.623 540 A CB -0.772 18.354 19.000 0.210 0.000 0.818 540 A HN 0.483 nan 8.150 nan 0.000 0.443 541 E N -0.985 119.241 120.200 0.043 0.000 2.058 541 E HA -0.220 4.133 4.350 0.004 0.000 0.194 541 E C 1.835 178.441 176.600 0.010 0.000 0.997 541 E CA 1.372 57.800 56.400 0.047 0.000 0.801 541 E CB -0.510 29.261 29.700 0.118 0.000 0.746 541 E HN 0.707 nan 8.360 nan 0.000 0.450 542 F N 1.908 121.805 119.950 -0.088 0.000 2.095 542 F HA -0.212 4.318 4.527 0.004 0.000 0.298 542 F C 2.244 177.924 175.800 -0.200 0.000 1.104 542 F CA 1.324 59.276 58.000 -0.079 0.000 1.232 542 F CB -0.244 38.771 39.000 0.025 0.000 0.987 542 F HN -0.097 nan 8.300 nan 0.000 0.475 543 L N 0.107 121.190 121.223 -0.233 0.000 2.042 543 L HA -0.290 4.052 4.340 0.004 0.000 0.210 543 L C 2.364 179.039 176.870 -0.324 0.000 1.076 543 L CA 1.470 56.092 54.840 -0.364 0.000 0.749 543 L CB -0.982 40.738 42.059 -0.566 0.000 0.893 543 L HN 0.226 nan 8.230 nan 0.000 0.432 544 N N 0.367 118.912 118.700 -0.259 0.000 2.104 544 N HA -0.170 4.573 4.740 0.004 0.000 0.190 544 N C 1.918 177.310 175.510 -0.196 0.000 1.024 544 N CA 1.290 54.222 53.050 -0.195 0.000 0.853 544 N CB -0.191 38.220 38.487 -0.126 0.000 1.008 544 N HN 0.370 nan 8.380 nan 0.000 0.424 545 R N 0.048 120.411 120.500 -0.229 0.000 2.120 545 R HA -0.042 4.300 4.340 0.004 0.000 0.234 545 R C 1.688 177.817 176.300 -0.285 0.000 1.123 545 R CA 1.539 57.498 56.100 -0.234 0.000 0.975 545 R CB -0.399 29.757 30.300 -0.240 0.000 0.866 545 R HN 0.359 nan 8.270 nan 0.000 0.446 546 T N -3.126 111.193 114.554 -0.391 0.000 3.144 546 T HA 0.262 4.615 4.350 0.004 0.000 0.249 546 T C 1.138 175.709 174.700 -0.214 0.000 1.089 546 T CA 0.366 62.263 62.100 -0.338 0.000 0.989 546 T CB 0.911 69.510 68.868 -0.448 0.000 0.992 546 T HN 0.395 nan 8.240 nan 0.000 0.540 547 G N 1.409 110.092 108.800 -0.195 0.000 2.144 547 G HA2 -0.154 3.809 3.960 0.004 0.000 0.218 547 G HA3 -0.154 3.809 3.960 0.004 0.000 0.218 547 G C -0.108 174.700 174.900 -0.153 0.000 0.988 547 G CA -0.269 44.743 45.100 -0.146 0.000 0.659 547 G HN 0.630 nan 8.290 nan 0.000 0.522 548 I N 1.883 122.332 120.570 -0.201 0.000 2.371 548 I HA 0.299 4.471 4.170 0.004 0.000 0.282 548 I C -2.317 173.638 176.117 -0.269 0.000 1.031 548 I CA -2.366 58.791 61.300 -0.239 0.000 1.180 548 I CB 1.822 39.645 38.000 -0.295 0.000 1.336 548 I HN -0.169 nan 8.210 nan 0.000 0.467 549 P HA 0.270 nan 4.420 nan 0.000 0.271 549 P C -0.649 176.505 177.300 -0.244 0.000 1.226 549 P CA 0.127 63.114 63.100 -0.189 0.000 0.765 549 P CB 0.802 32.423 31.700 -0.131 0.000 0.835 550 I N 2.385 122.829 120.570 -0.210 0.000 2.692 550 I HA 0.310 4.482 4.170 0.004 0.000 0.293 550 I C -0.667 175.435 176.117 -0.026 0.000 1.200 550 I CA -1.114 60.056 61.300 -0.217 0.000 1.036 550 I CB 1.890 39.617 38.000 -0.455 0.000 1.258 550 I HN 0.096 nan 8.210 nan 0.000 0.421 551 N N 9.105 127.879 118.700 0.124 0.000 2.365 551 N HA 0.048 4.790 4.740 0.004 0.000 0.265 551 N C -1.771 173.975 175.510 0.394 0.000 1.288 551 N CA -1.111 52.088 53.050 0.248 0.000 0.869 551 N CB 0.990 39.668 38.487 0.317 0.000 1.071 551 N HN 0.387 nan 8.380 nan 0.000 0.480 552 P HA -0.062 nan 4.420 nan 0.000 0.234 552 P C -0.434 177.074 177.300 0.347 0.000 1.167 552 P CA 0.977 64.247 63.100 0.283 0.000 0.763 552 P CB 0.361 32.150 31.700 0.149 0.000 0.835 553 R N 0.333 120.987 120.500 0.257 0.000 2.514 553 R HA 0.514 4.856 4.340 0.004 0.000 0.301 553 R C -0.047 176.154 176.300 -0.164 0.000 0.962 553 R CA -0.838 55.247 56.100 -0.025 0.000 0.882 553 R CB 1.010 31.245 30.300 -0.108 0.000 1.143 553 R HN 0.008 nan 8.270 nan 0.000 0.452 554 F N -0.706 118.982 119.950 -0.436 0.000 2.483 554 F HA 0.598 5.127 4.527 0.004 0.000 0.329 554 F C 0.360 175.912 175.800 -0.415 0.000 1.064 554 F CA -1.303 56.147 58.000 -0.918 0.000 0.986 554 F CB 0.925 39.062 39.000 -1.439 0.000 1.218 554 F HN 0.398 nan 8.300 nan 0.000 0.484 555 S N 0.026 115.643 115.700 -0.138 0.000 2.603 555 S HA 0.491 4.963 4.470 0.004 0.000 0.268 555 S C -2.793 171.819 174.600 0.020 0.000 1.317 555 S CA -1.313 56.864 58.200 -0.038 0.000 1.012 555 S CB 0.375 63.627 63.200 0.088 0.000 0.926 555 S HN 0.486 nan 8.310 nan 0.000 0.539 556 P HA 0.171 nan 4.420 nan 0.000 0.261 556 P C 0.465 177.629 177.300 -0.227 0.000 1.173 556 P CA 0.454 63.542 63.100 -0.021 0.000 0.760 556 P CB -0.084 31.596 31.700 -0.033 0.000 0.783 557 G N 2.716 111.206 108.800 -0.516 0.000 2.580 557 G HA2 0.496 4.458 3.960 0.004 0.000 0.278 557 G HA3 0.496 4.458 3.960 0.004 0.000 0.278 557 G C -0.795 173.754 174.900 -0.584 0.000 1.212 557 G CA -0.603 43.819 45.100 -1.131 0.000 0.939 557 G HN 0.510 nan 8.290 nan 0.000 0.513 558 M N 0.336 119.639 119.600 -0.494 0.000 2.436 558 M HA 0.578 5.060 4.480 0.004 0.000 0.331 558 M C -0.906 175.320 176.300 -0.123 0.000 1.135 558 M CA -0.438 54.722 55.300 -0.232 0.000 0.987 558 M CB 1.795 34.279 32.600 -0.194 0.000 1.687 558 M HN 0.392 nan 8.290 nan 0.000 0.445 559 S N 6.297 121.966 115.700 -0.052 0.000 2.532 559 S HA 0.843 5.315 4.470 0.004 0.000 0.299 559 S C -0.958 173.642 174.600 -0.001 0.000 1.105 559 S CA -0.899 57.304 58.200 0.004 0.000 1.018 559 S CB 1.645 64.867 63.200 0.036 0.000 1.021 559 S HN 0.794 nan 8.310 nan 0.000 0.483 560 M N 0.053 119.663 119.600 0.017 0.000 2.520 560 M HA 0.617 5.099 4.480 0.004 0.000 0.280 560 M C -0.854 175.471 176.300 0.042 0.000 1.232 560 M CA -0.758 54.555 55.300 0.022 0.000 0.892 560 M CB 1.629 34.238 32.600 0.015 0.000 1.728 560 M HN 0.323 nan 8.290 nan 0.000 0.475 561 S N 1.008 116.731 115.700 0.038 0.000 2.600 561 S HA 0.401 4.873 4.470 0.004 0.000 0.265 561 S C -0.062 174.577 174.600 0.065 0.000 1.325 561 S CA -0.714 57.512 58.200 0.042 0.000 1.002 561 S CB 1.027 64.246 63.200 0.031 0.000 0.921 561 S HN 0.491 nan 8.310 nan 0.000 0.554 562 V N 4.124 124.072 119.914 0.057 0.000 2.439 562 V HA 0.171 4.293 4.120 0.004 0.000 0.271 562 V C -1.798 174.338 176.094 0.071 0.000 1.040 562 V CA -1.204 61.136 62.300 0.067 0.000 1.002 562 V CB -0.339 31.499 31.823 0.026 0.000 1.000 562 V HN 0.681 nan 8.190 nan 0.000 0.477 563 P HA 0.229 nan 4.420 nan 0.000 0.273 563 P C 1.104 178.447 177.300 0.071 0.000 1.250 563 P CA -0.137 63.026 63.100 0.105 0.000 0.793 563 P CB 0.702 32.506 31.700 0.173 0.000 1.011 564 G N -0.593 108.243 108.800 0.059 0.000 2.464 564 G HA2 0.044 4.007 3.960 0.004 0.000 0.217 564 G HA3 0.044 4.007 3.960 0.004 0.000 0.217 564 G C 0.253 175.177 174.900 0.040 0.000 1.138 564 G CA 0.507 45.630 45.100 0.040 0.000 0.793 564 G HN 0.652 nan 8.290 nan 0.000 0.539 565 S N -1.182 114.555 115.700 0.062 0.000 2.599 565 S HA 0.492 4.964 4.470 0.004 0.000 0.287 565 S C 0.457 175.119 174.600 0.104 0.000 1.105 565 S CA -0.339 57.898 58.200 0.062 0.000 0.899 565 S CB 2.523 65.757 63.200 0.056 0.000 1.100 565 S HN -0.045 nan 8.310 nan 0.000 0.482 566 E N 1.568 121.819 120.200 0.084 0.000 2.077 566 E HA -0.154 4.199 4.350 0.004 0.000 0.193 566 E C 1.775 178.504 176.600 0.215 0.000 0.989 566 E CA 1.872 58.352 56.400 0.133 0.000 0.800 566 E CB -0.211 29.524 29.700 0.058 0.000 0.746 566 E HN 0.735 nan 8.360 nan 0.000 0.452 567 K N 0.364 120.850 120.400 0.143 0.000 2.063 567 K HA -0.233 4.089 4.320 0.004 0.000 0.208 567 K C 2.213 178.922 176.600 0.182 0.000 1.048 567 K CA 1.755 58.136 56.287 0.156 0.000 0.928 567 K CB -0.187 32.368 32.500 0.092 0.000 0.713 567 K HN 0.196 nan 8.250 nan 0.000 0.442 568 E N -0.499 119.791 120.200 0.149 0.000 2.106 568 E HA -0.188 4.164 4.350 0.004 0.000 0.192 568 E C 1.852 178.536 176.600 0.139 0.000 0.984 568 E CA 0.956 57.427 56.400 0.119 0.000 0.806 568 E CB -0.157 29.601 29.700 0.096 0.000 0.750 568 E HN 0.389 nan 8.360 nan 0.000 0.458 569 F N 0.289 120.277 119.950 0.063 0.000 2.113 569 F HA -0.176 4.353 4.527 0.004 0.000 0.297 569 F C 1.921 177.767 175.800 0.075 0.000 1.103 569 F CA 1.412 59.444 58.000 0.054 0.000 1.248 569 F CB -0.441 38.590 39.000 0.053 0.000 0.999 569 F HN 0.077 nan 8.300 nan 0.000 0.475 570 F N 1.055 121.034 119.950 0.049 0.000 2.134 570 F HA -0.100 4.429 4.527 0.003 0.000 0.299 570 F C 2.297 178.023 175.800 -0.125 0.000 1.097 570 F CA 1.454 59.419 58.000 -0.057 0.000 1.264 570 F CB -0.977 38.059 39.000 0.060 0.000 1.001 570 F HN 0.031 nan 8.300 nan 0.000 0.479 571 A N 0.376 123.157 122.820 -0.064 0.000 1.908 571 A HA -0.213 4.109 4.320 0.004 0.000 0.218 571 A C 2.296 179.732 177.584 -0.247 0.000 1.181 571 A CA 1.914 53.864 52.037 -0.145 0.000 0.627 571 A CB -0.643 18.350 19.000 -0.012 0.000 0.818 571 A HN 0.455 nan 8.150 nan 0.000 0.445 572 K N -0.472 119.778 120.400 -0.250 0.000 2.062 572 K HA -0.065 4.257 4.320 0.004 0.000 0.205 572 K C 1.761 178.155 176.600 -0.345 0.000 1.051 572 K CA 1.664 57.796 56.287 -0.258 0.000 0.941 572 K CB -0.304 32.066 32.500 -0.217 0.000 0.719 572 K HN 0.551 nan 8.250 nan 0.000 0.440 573 V N -1.072 118.527 119.914 -0.524 0.000 3.650 573 V HA 0.065 4.187 4.120 0.004 0.000 0.271 573 V C 2.012 177.852 176.094 -0.423 0.000 1.281 573 V CA 0.518 62.524 62.300 -0.490 0.000 1.120 573 V CB -0.159 31.247 31.823 -0.695 0.000 0.856 573 V HN 0.142 nan 8.190 nan 0.000 0.443 574 K N 0.830 120.892 120.400 -0.563 0.000 2.044 574 K HA -0.272 4.050 4.320 0.004 0.000 0.210 574 K C 2.263 178.682 176.600 -0.300 0.000 1.049 574 K CA 2.179 58.090 56.287 -0.626 0.000 0.927 574 K CB -0.214 31.771 32.500 -0.859 0.000 0.713 574 K HN 0.550 nan 8.250 nan 0.000 0.443 575 E N 0.802 120.868 120.200 -0.222 0.000 2.072 575 E HA -0.170 4.183 4.350 0.004 0.000 0.191 575 E C 2.139 178.706 176.600 -0.054 0.000 0.985 575 E CA 0.862 57.190 56.400 -0.119 0.000 0.801 575 E CB -0.133 29.506 29.700 -0.102 0.000 0.750 575 E HN 0.329 nan 8.360 nan 0.000 0.452 576 L N 0.634 121.820 121.223 -0.062 0.000 1.990 576 L HA -0.195 4.148 4.340 0.004 0.000 0.213 576 L C 2.486 179.444 176.870 0.147 0.000 1.072 576 L CA 1.845 56.708 54.840 0.038 0.000 0.755 576 L CB -0.321 41.682 42.059 -0.093 0.000 0.889 576 L HN 0.134 nan 8.230 nan 0.000 0.432 577 M N -1.256 118.354 119.600 0.018 0.000 2.319 577 M HA -0.079 4.403 4.480 0.004 0.000 0.265 577 M C 2.063 178.418 176.300 0.093 0.000 1.068 577 M CA 1.379 56.716 55.300 0.061 0.000 1.118 577 M CB -0.277 32.331 32.600 0.013 0.000 1.395 577 M HN 0.554 nan 8.290 nan 0.000 0.435 578 S N -0.942 114.786 115.700 0.047 0.000 2.528 578 S HA 0.017 4.489 4.470 0.004 0.000 0.219 578 S C 1.541 176.158 174.600 0.027 0.000 0.985 578 S CA 0.580 58.810 58.200 0.050 0.000 0.914 578 S CB -0.317 62.898 63.200 0.024 0.000 0.776 578 S HN 0.451 nan 8.310 nan 0.000 0.526 579 S N -0.263 115.435 115.700 -0.004 0.000 2.554 579 S HA 0.369 4.841 4.470 0.004 0.000 0.226 579 S C -0.200 174.179 174.600 -0.368 0.000 0.980 579 S CA -0.656 57.443 58.200 -0.168 0.000 0.939 579 S CB -0.302 62.750 63.200 -0.246 0.000 0.832 579 S HN 0.627 nan 8.310 nan 0.000 0.486 580 H N 0.390 119.509 119.070 0.080 0.000 2.821 580 H HA 0.462 5.020 4.556 0.004 0.000 0.373 580 H C 0.338 175.789 175.328 0.205 0.000 1.165 580 H CA -0.788 55.345 56.048 0.142 0.000 1.154 580 H CB 1.381 31.226 29.762 0.138 0.000 1.765 580 H HN -0.028 nan 8.280 nan 0.000 0.549 581 Q N 0.721 120.767 119.800 0.410 0.000 2.331 581 Q HA 0.105 4.447 4.340 0.004 0.000 0.203 581 Q C -0.586 175.798 176.000 0.640 0.000 0.944 581 Q CA 0.762 56.830 55.803 0.441 0.000 0.892 581 Q CB 0.709 29.691 28.738 0.407 0.000 0.983 581 Q HN 0.340 nan 8.270 nan 0.000 0.482 582 F N 0.078 120.291 119.950 0.439 0.000 2.605 582 F HA 0.394 4.924 4.527 0.004 0.000 0.320 582 F C -1.815 174.215 175.800 0.384 0.000 1.159 582 F CA -1.332 56.938 58.000 0.450 0.000 0.999 582 F CB 1.479 40.700 39.000 0.368 0.000 1.258 582 F HN -0.413 nan 8.300 nan 0.000 0.464 583 V N 6.339 126.103 119.914 -0.250 0.000 2.444 583 V HA 0.446 4.568 4.120 0.004 0.000 0.294 583 V C -0.697 175.083 176.094 -0.522 0.000 1.022 583 V CA -0.969 61.140 62.300 -0.318 0.000 0.850 583 V CB 1.534 33.286 31.823 -0.117 0.000 0.992 583 V HN 0.584 nan 8.190 nan 0.000 0.426 584 V N 5.824 125.475 119.914 -0.438 0.000 2.432 584 V HA 0.327 4.449 4.120 0.004 0.000 0.271 584 V C 0.092 176.080 176.094 -0.176 0.000 1.046 584 V CA -0.317 61.804 62.300 -0.299 0.000 0.945 584 V CB 1.391 33.106 31.823 -0.179 0.000 0.992 584 V HN 0.619 nan 8.190 nan 0.000 0.471 585 V N 6.886 126.714 119.914 -0.144 0.000 2.398 585 V HA 0.447 4.569 4.120 0.004 0.000 0.286 585 V C -0.091 175.933 176.094 -0.117 0.000 1.026 585 V CA -0.544 61.708 62.300 -0.080 0.000 0.868 585 V CB 1.615 33.434 31.823 -0.006 0.000 0.982 585 V HN 0.635 nan 8.190 nan 0.000 0.443 586 L N 6.148 127.300 121.223 -0.119 0.000 2.272 586 L HA 0.562 4.904 4.340 0.004 0.000 0.289 586 L C -0.460 176.391 176.870 -0.032 0.000 1.032 586 L CA -0.308 54.457 54.840 -0.124 0.000 0.810 586 L CB 1.181 43.127 42.059 -0.187 0.000 1.205 586 L HN 0.414 nan 8.230 nan 0.000 0.422 587 L N 4.872 126.092 121.223 -0.004 0.000 2.343 587 L HA 0.411 4.753 4.340 0.004 0.000 0.275 587 L C -1.291 175.582 176.870 0.005 0.000 1.056 587 L CA -1.688 53.162 54.840 0.016 0.000 0.804 587 L CB 1.454 43.539 42.059 0.043 0.000 1.203 587 L HN 0.357 nan 8.230 nan 0.000 0.440 588 P HA -0.045 nan 4.420 nan 0.000 0.217 588 P C 0.217 177.513 177.300 -0.006 0.000 1.151 588 P CA 1.227 64.326 63.100 -0.001 0.000 0.828 588 P CB 0.458 32.160 31.700 0.003 0.000 0.788 589 R N -1.680 118.819 120.500 -0.002 0.000 2.855 589 R HA 0.381 4.724 4.340 0.004 0.000 0.266 589 R C 0.167 176.467 176.300 -0.001 0.000 1.034 589 R CA -0.870 55.225 56.100 -0.007 0.000 0.944 589 R CB 1.167 31.462 30.300 -0.008 0.000 1.219 589 R HN -0.300 nan 8.270 nan 0.000 0.474 590 K N 1.568 121.962 120.400 -0.009 0.000 3.233 590 K HA -0.012 4.310 4.320 0.004 0.000 0.283 590 K C -0.660 175.931 176.600 -0.015 0.000 1.209 590 K CA 0.134 56.414 56.287 -0.013 0.000 1.197 590 K CB -0.291 32.195 32.500 -0.023 0.000 1.431 590 K HN 0.327 nan 8.250 nan 0.000 0.326 591 D N 1.321 121.724 120.400 0.004 0.000 2.365 591 D HA -0.046 4.596 4.640 0.004 0.000 0.237 591 D C 0.876 177.198 176.300 0.037 0.000 1.190 591 D CA -0.186 53.820 54.000 0.010 0.000 0.867 591 D CB 1.566 42.371 40.800 0.009 0.000 1.050 591 D HN 0.036 nan 8.370 nan 0.000 0.491 592 V N 4.512 124.440 119.914 0.024 0.000 2.759 592 V HA -0.150 3.972 4.120 0.004 0.000 0.256 592 V C 1.921 178.088 176.094 0.121 0.000 1.080 592 V CA 2.266 64.608 62.300 0.069 0.000 1.101 592 V CB -0.354 31.477 31.823 0.014 0.000 0.698 592 V HN 0.666 nan 8.190 nan 0.000 0.477 593 A N 0.090 122.942 122.820 0.053 0.000 1.897 593 A HA -0.059 4.263 4.320 0.004 0.000 0.215 593 A C 2.061 179.637 177.584 -0.013 0.000 1.181 593 A CA 1.807 53.856 52.037 0.019 0.000 0.620 593 A CB -0.445 18.555 19.000 0.000 0.000 0.821 593 A HN 0.576 nan 8.150 nan 0.000 0.443 594 I N -1.869 118.696 120.570 -0.008 0.000 2.252 594 I HA -0.228 3.944 4.170 0.004 0.000 0.245 594 I C 2.484 178.559 176.117 -0.070 0.000 1.102 594 I CA 1.643 62.904 61.300 -0.063 0.000 1.385 594 I CB -0.578 37.404 38.000 -0.029 0.000 1.064 594 I HN 0.522 nan 8.210 nan 0.000 0.414 595 Y N 2.715 122.964 120.300 -0.086 0.000 2.128 595 Y HA -0.308 4.244 4.550 0.003 0.000 0.284 595 Y C 2.430 178.282 175.900 -0.079 0.000 1.154 595 Y CA 1.851 59.912 58.100 -0.066 0.000 1.149 595 Y CB -0.403 38.038 38.460 -0.031 0.000 0.976 595 Y HN 0.165 nan 8.280 nan 0.000 0.505 596 N N 0.354 119.013 118.700 -0.068 0.000 2.120 596 N HA -0.244 4.499 4.740 0.004 0.000 0.188 596 N C 2.044 177.420 175.510 -0.223 0.000 1.024 596 N CA 1.774 54.736 53.050 -0.146 0.000 0.852 596 N CB -0.621 37.857 38.487 -0.016 0.000 1.003 596 N HN 0.583 nan 8.380 nan 0.000 0.424 597 M N 0.506 119.954 119.600 -0.253 0.000 2.108 597 M HA -0.138 4.345 4.480 0.004 0.000 0.261 597 M C 1.528 177.510 176.300 -0.531 0.000 1.066 597 M CA 1.352 56.420 55.300 -0.387 0.000 1.107 597 M CB 0.089 32.388 32.600 -0.502 0.000 1.356 597 M HN -0.115 nan 8.290 nan 0.000 0.406 598 V N 0.610 120.228 119.914 -0.494 0.000 2.379 598 V HA -0.215 3.907 4.120 0.004 0.000 0.245 598 V C 2.385 178.386 176.094 -0.154 0.000 1.044 598 V CA 1.479 63.610 62.300 -0.282 0.000 1.036 598 V CB -0.767 30.941 31.823 -0.192 0.000 0.664 598 V HN 0.390 nan 8.190 nan 0.000 0.453 599 K N 0.305 120.517 120.400 -0.314 0.000 2.211 599 K HA -0.044 4.278 4.320 0.004 0.000 0.203 599 K C 2.189 178.721 176.600 -0.115 0.000 1.050 599 K CA 1.054 57.190 56.287 -0.253 0.000 0.945 599 K CB -0.440 31.820 32.500 -0.399 0.000 0.732 599 K HN 0.427 nan 8.250 nan 0.000 0.451 600 R N 0.134 120.576 120.500 -0.097 0.000 2.075 600 R HA -0.023 4.319 4.340 0.004 0.000 0.232 600 R C 2.247 178.558 176.300 0.018 0.000 1.126 600 R CA 1.274 57.346 56.100 -0.047 0.000 0.963 600 R CB -0.332 29.938 30.300 -0.051 0.000 0.858 600 R HN 0.149 nan 8.270 nan 0.000 0.435 601 A N 1.254 124.163 122.820 0.147 0.000 1.898 601 A HA -0.040 4.282 4.320 0.004 0.000 0.216 601 A C 2.364 180.079 177.584 0.219 0.000 1.181 601 A CA 1.470 53.703 52.037 0.327 0.000 0.620 601 A CB -0.544 18.824 19.000 0.613 0.000 0.819 601 A HN 0.371 nan 8.150 nan 0.000 0.442 602 A N -0.075 122.820 122.820 0.124 0.000 1.972 602 A HA -0.197 4.125 4.320 0.004 0.000 0.219 602 A C 1.806 179.380 177.584 -0.017 0.000 1.169 602 A CA 2.119 54.188 52.037 0.052 0.000 0.635 602 A CB -0.643 18.369 19.000 0.021 0.000 0.810 602 A HN 0.510 nan 8.150 nan 0.000 0.446 603 D N 0.302 120.681 120.400 -0.035 0.000 2.178 603 D HA -0.124 4.518 4.640 0.004 0.000 0.201 603 D C 1.466 177.694 176.300 -0.121 0.000 0.980 603 D CA 1.528 55.478 54.000 -0.084 0.000 0.842 603 D CB -0.221 40.536 40.800 -0.071 0.000 0.948 603 D HN 0.637 nan 8.370 nan 0.000 0.472 604 I N -2.724 117.805 120.570 -0.068 0.000 3.941 604 I HA 0.282 4.454 4.170 0.004 0.000 0.335 604 I C -0.275 175.879 176.117 0.061 0.000 1.402 604 I CA -0.260 61.011 61.300 -0.048 0.000 1.112 604 I CB 0.483 38.429 38.000 -0.091 0.000 1.043 604 I HN -0.294 nan 8.210 nan 0.000 0.395 605 T N 1.468 116.039 114.554 0.029 0.000 2.794 605 T HA 0.508 4.860 4.350 0.004 0.000 0.280 605 T C -0.538 174.152 174.700 -0.016 0.000 0.987 605 T CA -0.092 62.085 62.100 0.128 0.000 0.993 605 T CB 1.308 70.266 68.868 0.149 0.000 0.939 605 T HN -0.049 nan 8.240 nan 0.000 0.449 606 F N 1.379 121.346 119.950 0.029 0.000 2.385 606 F HA 0.531 5.059 4.527 0.002 0.000 0.336 606 F C 1.537 177.334 175.800 -0.004 0.000 1.100 606 F CA -0.008 57.992 58.000 0.000 0.000 1.116 606 F CB 1.135 40.142 39.000 0.010 0.000 1.166 606 F HN 0.834 nan 8.300 nan 0.000 0.511 607 G N 1.273 110.134 108.800 0.102 0.000 2.148 607 G HA2 -0.180 3.782 3.960 0.004 0.000 0.254 607 G HA3 -0.180 3.782 3.960 0.004 0.000 0.254 607 G C -0.689 174.243 174.900 0.053 0.000 0.981 607 G CA 0.186 45.335 45.100 0.082 0.000 0.670 607 G HN 0.796 nan 8.290 nan 0.000 0.528 608 V N 0.908 120.793 119.914 -0.049 0.000 2.823 608 V HA 0.805 4.928 4.120 0.004 0.000 0.312 608 V C -0.749 175.231 176.094 -0.191 0.000 1.072 608 V CA -1.081 61.232 62.300 0.022 0.000 0.937 608 V CB 1.984 33.864 31.823 0.096 0.000 1.013 608 V HN 0.320 nan 8.190 nan 0.000 0.430 609 H N 3.117 122.320 119.070 0.222 0.000 2.529 609 H HA 0.535 5.092 4.556 0.002 0.000 0.348 609 H C -0.361 175.144 175.328 0.295 0.000 1.079 609 H CA -0.158 55.993 56.048 0.172 0.000 1.198 609 H CB 2.093 31.841 29.762 -0.023 0.000 1.521 609 H HN 0.825 nan 8.280 nan 0.000 0.514 610 T N -0.263 114.459 114.554 0.279 0.000 2.888 610 T HA 0.530 4.882 4.350 0.004 0.000 0.284 610 T C -0.317 174.512 174.700 0.216 0.000 1.017 610 T CA -0.887 61.316 62.100 0.171 0.000 1.022 610 T CB 1.758 70.673 68.868 0.079 0.000 1.013 610 T HN 0.256 nan 8.240 nan 0.000 0.465 611 V N 2.112 122.125 119.914 0.166 0.000 2.531 611 V HA 0.527 4.649 4.120 0.004 0.000 0.301 611 V C -0.640 175.515 176.094 0.103 0.000 1.034 611 V CA -0.777 61.643 62.300 0.199 0.000 0.865 611 V CB 0.944 32.969 31.823 0.337 0.000 0.995 611 V HN 1.285 nan 8.190 nan 0.000 0.424 612 C N 5.979 125.370 119.300 0.151 0.000 2.350 612 C HA 0.783 5.245 4.460 0.004 0.000 0.348 612 C C 0.234 175.295 174.990 0.118 0.000 1.260 612 C CA -0.546 58.559 59.018 0.144 0.000 1.966 612 C CB -0.124 27.800 27.740 0.306 0.000 2.380 612 C HN 0.976 nan 8.230 nan 0.000 0.535 613 C N 2.027 121.372 119.300 0.075 0.000 2.898 613 C HA 0.586 5.048 4.460 0.004 0.000 0.304 613 C C -0.273 174.796 174.990 0.132 0.000 1.237 613 C CA -0.706 58.410 59.018 0.164 0.000 1.529 613 C CB 1.214 29.031 27.740 0.129 0.000 2.021 613 C HN 0.678 nan 8.230 nan 0.000 0.474 614 V N 2.816 122.840 119.914 0.183 0.000 2.488 614 V HA 0.349 4.471 4.120 0.004 0.000 0.277 614 V C 1.271 177.369 176.094 0.007 0.000 1.046 614 V CA 0.684 63.007 62.300 0.039 0.000 0.986 614 V CB 0.878 32.684 31.823 -0.028 0.000 0.989 614 V HN 1.164 nan 8.190 nan 0.000 0.475 615 A N 4.042 126.858 122.820 -0.007 0.000 1.892 615 A HA -0.182 4.140 4.320 0.004 0.000 0.218 615 A C 2.183 179.773 177.584 0.010 0.000 1.188 615 A CA 1.898 53.938 52.037 0.005 0.000 0.631 615 A CB -0.408 18.583 19.000 -0.015 0.000 0.822 615 A HN 0.881 nan 8.150 nan 0.000 0.447 616 E N 0.215 120.386 120.200 -0.047 0.000 2.085 616 E HA -0.229 4.123 4.350 0.004 0.000 0.194 616 E C 1.825 178.336 176.600 -0.149 0.000 0.994 616 E CA 1.550 57.903 56.400 -0.079 0.000 0.801 616 E CB -0.210 29.439 29.700 -0.084 0.000 0.743 616 E HN 0.538 nan 8.360 nan 0.000 0.453 617 K N -0.343 119.887 120.400 -0.283 0.000 2.097 617 K HA -0.118 4.204 4.320 0.004 0.000 0.205 617 K C 2.156 178.483 176.600 -0.455 0.000 1.050 617 K CA 0.657 56.598 56.287 -0.576 0.000 0.938 617 K CB -0.487 31.280 32.500 -1.221 0.000 0.718 617 K HN 0.173 nan 8.250 nan 0.000 0.442 618 F N 1.455 121.228 119.950 -0.294 0.000 2.293 618 F HA -0.080 4.448 4.527 0.002 0.000 0.300 618 F C 1.786 177.582 175.800 -0.007 0.000 1.086 618 F CA 1.021 59.052 58.000 0.052 0.000 1.375 618 F CB 0.158 39.215 39.000 0.095 0.000 1.045 618 F HN -0.129 nan 8.300 nan 0.000 0.516 619 L N -1.599 119.657 121.223 0.055 0.000 2.357 619 L HA 0.108 4.450 4.340 0.004 0.000 0.211 619 L C 1.268 178.080 176.870 -0.097 0.000 1.075 619 L CA 0.126 54.969 54.840 0.005 0.000 0.830 619 L CB -0.572 41.521 42.059 0.056 0.000 0.996 619 L HN -0.132 nan 8.230 nan 0.000 0.467 620 S N -0.004 115.622 115.700 -0.125 0.000 2.525 620 S HA -0.009 4.464 4.470 0.004 0.000 0.285 620 S C 1.313 175.814 174.600 -0.165 0.000 1.283 620 S CA -0.194 57.929 58.200 -0.128 0.000 1.072 620 S CB 0.807 63.930 63.200 -0.128 0.000 0.867 620 S HN 0.195 nan 8.310 nan 0.000 0.492 621 T N 5.378 119.856 114.554 -0.128 0.000 2.652 621 T HA -0.102 4.250 4.350 0.004 0.000 0.267 621 T C 0.573 175.189 174.700 -0.139 0.000 1.039 621 T CA 1.289 63.310 62.100 -0.133 0.000 1.153 621 T CB -0.225 68.593 68.868 -0.083 0.000 0.863 621 T HN 0.601 nan 8.240 nan 0.000 0.428 622 K N 1.271 121.607 120.400 -0.107 0.000 2.402 622 K HA 0.330 4.653 4.320 0.004 0.000 0.285 622 K C 1.077 177.607 176.600 -0.117 0.000 1.054 622 K CA 0.545 56.776 56.287 -0.095 0.000 1.001 622 K CB 0.324 32.782 32.500 -0.070 0.000 0.946 622 K HN 0.484 nan 8.250 nan 0.000 0.473 623 G N 2.268 110.997 108.800 -0.118 0.000 2.175 623 G HA2 -0.334 3.628 3.960 0.004 0.000 0.244 623 G HA3 -0.334 3.628 3.960 0.004 0.000 0.244 623 G C 0.833 175.627 174.900 -0.176 0.000 0.982 623 G CA 0.445 45.477 45.100 -0.114 0.000 0.641 623 G HN 0.682 nan 8.290 nan 0.000 0.527 624 Q N -0.169 119.458 119.800 -0.288 0.000 2.084 624 Q HA 0.077 4.419 4.340 0.004 0.000 0.202 624 Q C 2.652 178.226 176.000 -0.709 0.000 0.978 624 Q CA 1.516 56.991 55.803 -0.546 0.000 0.844 624 Q CB -0.161 28.166 28.738 -0.684 0.000 0.898 624 Q HN 0.682 nan 8.270 nan 0.000 0.426 625 L N -0.429 120.510 121.223 -0.474 0.000 2.093 625 L HA -0.071 4.271 4.340 0.004 0.000 0.208 625 L C 2.425 179.186 176.870 -0.182 0.000 1.085 625 L CA 0.953 55.586 54.840 -0.344 0.000 0.755 625 L CB -0.658 41.345 42.059 -0.094 0.000 0.904 625 L HN 0.383 nan 8.230 nan 0.000 0.435 626 G N -1.034 107.712 108.800 -0.090 0.000 2.418 626 G HA2 -0.337 3.626 3.960 0.004 0.000 0.217 626 G HA3 -0.337 3.626 3.960 0.004 0.000 0.217 626 G C 1.473 176.388 174.900 0.025 0.000 1.158 626 G CA 0.573 45.672 45.100 -0.002 0.000 0.771 626 G HN 0.273 nan 8.290 nan 0.000 0.545 627 Y N 0.626 120.844 120.300 -0.137 0.000 2.163 627 Y HA -0.017 4.536 4.550 0.004 0.000 0.288 627 Y C 2.499 178.410 175.900 0.019 0.000 1.136 627 Y CA 0.854 58.912 58.100 -0.070 0.000 1.147 627 Y CB -0.372 38.022 38.460 -0.109 0.000 0.987 627 Y HN 0.142 nan 8.280 nan 0.000 0.509 628 F N 0.056 119.818 119.950 -0.313 0.000 2.115 628 F HA -0.305 4.225 4.527 0.005 0.000 0.300 628 F C 2.643 178.181 175.800 -0.436 0.000 1.092 628 F CA 1.138 58.833 58.000 -0.509 0.000 1.245 628 F CB -1.622 36.765 39.000 -1.022 0.000 0.995 628 F HN 0.177 nan 8.300 nan 0.000 0.481 629 A N 0.016 122.740 122.820 -0.160 0.000 1.930 629 A HA -0.184 4.138 4.320 0.004 0.000 0.217 629 A C 2.147 179.810 177.584 0.130 0.000 1.175 629 A CA 1.723 53.882 52.037 0.205 0.000 0.627 629 A CB -0.654 18.513 19.000 0.278 0.000 0.815 629 A HN 0.348 nan 8.150 nan 0.000 0.443 630 N N 0.191 118.895 118.700 0.005 0.000 2.135 630 N HA -0.096 4.646 4.740 0.004 0.000 0.186 630 N C 1.680 177.156 175.510 -0.055 0.000 1.027 630 N CA 1.581 54.610 53.050 -0.035 0.000 0.849 630 N CB -0.649 37.787 38.487 -0.085 0.000 1.002 630 N HN 0.241 nan 8.380 nan 0.000 0.425 631 V N 0.959 120.784 119.914 -0.148 0.000 2.490 631 V HA -0.138 3.984 4.120 0.004 0.000 0.250 631 V C 2.373 178.570 176.094 0.171 0.000 1.061 631 V CA 1.918 64.193 62.300 -0.041 0.000 1.064 631 V CB -1.251 30.502 31.823 -0.118 0.000 0.670 631 V HN 0.352 nan 8.190 nan 0.000 0.461 632 G N -0.254 108.684 108.800 0.231 0.000 2.448 632 G HA2 -0.183 3.779 3.960 0.004 0.000 0.219 632 G HA3 -0.183 3.779 3.960 0.004 0.000 0.219 632 G C 1.552 176.528 174.900 0.126 0.000 1.127 632 G CA 0.735 45.971 45.100 0.227 0.000 0.766 632 G HN 0.470 nan 8.290 nan 0.000 0.552 633 L N -0.003 121.281 121.223 0.101 0.000 1.989 633 L HA -0.117 4.225 4.340 0.004 0.000 0.211 633 L C 2.997 179.900 176.870 0.054 0.000 1.071 633 L CA 1.607 56.484 54.840 0.062 0.000 0.749 633 L CB -0.354 41.733 42.059 0.047 0.000 0.890 633 L HN 0.171 nan 8.230 nan 0.000 0.431 634 K N -0.388 120.053 120.400 0.069 0.000 2.057 634 K HA -0.130 4.193 4.320 0.004 0.000 0.207 634 K C 2.031 178.683 176.600 0.086 0.000 1.049 634 K CA 1.248 57.580 56.287 0.075 0.000 0.931 634 K CB -0.295 32.263 32.500 0.097 0.000 0.714 634 K HN 0.132 nan 8.250 nan 0.000 0.440 635 V N 1.956 121.946 119.914 0.127 0.000 2.295 635 V HA -0.277 3.845 4.120 0.004 0.000 0.246 635 V C 2.124 178.265 176.094 0.079 0.000 1.049 635 V CA 2.106 64.480 62.300 0.123 0.000 1.024 635 V CB -0.759 31.093 31.823 0.048 0.000 0.648 635 V HN 0.408 nan 8.190 nan 0.000 0.447 636 N N 0.408 119.126 118.700 0.030 0.000 2.061 636 N HA -0.191 4.551 4.740 0.004 0.000 0.193 636 N C 1.696 177.203 175.510 -0.004 0.000 1.030 636 N CA 1.748 54.803 53.050 0.007 0.000 0.856 636 N CB -0.335 38.150 38.487 -0.003 0.000 1.023 636 N HN 0.446 nan 8.380 nan 0.000 0.424 637 L N -0.220 120.993 121.223 -0.017 0.000 2.131 637 L HA -0.125 4.217 4.340 0.004 0.000 0.210 637 L C 2.144 178.935 176.870 -0.131 0.000 1.092 637 L CA 1.125 55.937 54.840 -0.048 0.000 0.759 637 L CB -0.266 41.778 42.059 -0.026 0.000 0.903 637 L HN 0.259 nan 8.230 nan 0.000 0.435 638 K N -1.025 119.247 120.400 -0.214 0.000 2.167 638 K HA -0.035 4.287 4.320 0.004 0.000 0.203 638 K C 1.618 177.697 176.600 -0.868 0.000 1.052 638 K CA 1.127 57.050 56.287 -0.607 0.000 0.956 638 K CB 0.115 32.172 32.500 -0.738 0.000 0.735 638 K HN 0.139 nan 8.250 nan 0.000 0.451 639 F N -0.039 119.736 119.950 -0.291 0.000 2.557 639 F HA 0.215 4.745 4.527 0.005 0.000 0.278 639 F C 1.622 177.345 175.800 -0.129 0.000 1.051 639 F CA -0.284 57.588 58.000 -0.213 0.000 1.357 639 F CB -0.417 38.448 39.000 -0.224 0.000 1.104 639 F HN -0.084 nan 8.300 nan 0.000 0.654 640 G N 0.000 108.833 108.800 0.055 0.000 5.446 640 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 640 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 640 G CA 0.000 45.108 45.100 0.013 0.000 0.502 640 G HN 0.000 nan 8.290 nan 0.000 0.925