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 2qlv_1_A DATA FIRST_RESID 460 DATA SEQUENCE YKEEDSTVSI LPTSLPQIHR ANMLAQGSPA ASKISPLVTX XXXTRWHFGI DATA SEQUENCE RSRSYPLDVM GEIYIALKNL GAEWAKPSXX XLWTIKLRWK XXXXXXXXXX DATA SEQUENCE XXXXDLMKMV IQLFQXXXNN YLVDFKFDGW ESXXXXXXXX XXXXXXEMST DATA SEQUENCE FSAYPFLHLT TKLIMELAVN S 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 460 Y HA 0.000 nan 4.550 nan 0.000 0.201 460 Y C 0.000 175.900 175.900 0.000 0.000 1.272 460 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 460 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 461 K N 4.746 125.446 120.400 0.499 0.000 2.571 461 K HA 0.574 4.862 4.320 -0.053 0.000 0.252 461 K C -1.915 174.803 176.600 0.197 0.000 0.956 461 K CA -0.799 55.607 56.287 0.199 0.000 0.822 461 K CB 2.621 35.189 32.500 0.114 0.000 1.286 461 K HN 0.579 nan 8.250 nan 0.000 0.439 462 E N 1.996 122.243 120.200 0.078 0.000 2.537 462 E HA 0.170 4.488 4.350 -0.053 0.000 0.301 462 E C -0.786 175.817 176.600 0.006 0.000 0.990 462 E CA -0.361 56.082 56.400 0.073 0.000 0.828 462 E CB 2.108 31.904 29.700 0.159 0.000 1.243 462 E HN 0.679 nan 8.360 nan 0.000 0.414 463 E N 1.254 121.461 120.200 0.012 0.000 3.753 463 E HA -0.005 4.313 4.350 -0.053 0.000 0.554 463 E C 0.847 177.445 176.600 -0.003 0.000 0.301 463 E CA 0.213 56.611 56.400 -0.003 0.000 3.317 463 E CB 0.108 29.810 29.700 0.002 0.000 2.350 463 E HN 0.638 nan 8.360 nan 0.000 0.382 464 D N 0.425 120.824 120.400 -0.000 0.000 2.411 464 D HA -0.098 4.510 4.640 -0.053 0.000 0.226 464 D C 0.537 176.841 176.300 0.007 0.000 0.988 464 D CA 0.235 54.235 54.000 0.000 0.000 0.938 464 D CB -0.209 40.592 40.800 0.001 0.000 0.883 464 D HN 0.017 nan 8.370 nan 0.000 0.525 465 S N -1.036 114.673 115.700 0.015 0.000 2.569 465 S HA 0.132 4.570 4.470 -0.053 0.000 0.274 465 S C 0.564 175.179 174.600 0.025 0.000 1.353 465 S CA 0.234 58.449 58.200 0.024 0.000 1.023 465 S CB 0.728 63.951 63.200 0.038 0.000 0.876 465 S HN 0.244 nan 8.310 nan 0.000 0.540 466 T N 2.389 116.960 114.554 0.027 0.000 3.399 466 T HA 0.220 4.537 4.350 -0.053 0.000 0.305 466 T C -0.830 173.890 174.700 0.033 0.000 0.983 466 T CA -0.295 61.822 62.100 0.028 0.000 0.967 466 T CB 0.287 69.166 68.868 0.018 0.000 1.186 466 T HN 0.373 nan 8.240 nan 0.000 0.504 467 V N 3.329 123.266 119.914 0.039 0.000 2.407 467 V HA 0.793 4.881 4.120 -0.053 0.000 0.278 467 V C 0.090 176.214 176.094 0.050 0.000 1.037 467 V CA -0.272 62.049 62.300 0.035 0.000 0.900 467 V CB 1.117 32.956 31.823 0.027 0.000 0.983 467 V HN 0.647 nan 8.190 nan 0.000 0.459 468 S N 4.303 120.026 115.700 0.038 0.000 2.615 468 S HA 0.610 5.048 4.470 -0.053 0.000 0.268 468 S C -1.062 173.548 174.600 0.017 0.000 1.146 468 S CA -0.936 57.289 58.200 0.042 0.000 0.818 468 S CB 1.029 64.282 63.200 0.088 0.000 1.111 468 S HN 0.372 nan 8.310 nan 0.000 0.465 469 I N 1.970 122.541 120.570 0.001 0.000 2.379 469 I HA 0.191 4.329 4.170 -0.053 0.000 0.290 469 I C -0.113 176.008 176.117 0.007 0.000 1.063 469 I CA -0.665 60.628 61.300 -0.011 0.000 1.351 469 I CB 0.841 38.818 38.000 -0.038 0.000 1.410 469 I HN 0.584 nan 8.210 nan 0.000 0.505 470 L N 11.820 133.046 121.223 0.006 0.000 2.678 470 L HA 0.133 4.441 4.340 -0.053 0.000 0.276 470 L C -1.195 175.684 176.870 0.015 0.000 1.142 470 L CA -1.074 53.774 54.840 0.012 0.000 0.961 470 L CB -0.220 41.843 42.059 0.006 0.000 1.291 470 L HN 0.399 nan 8.230 nan 0.000 0.476 471 P HA -0.248 nan 4.420 nan 0.000 0.218 471 P C 1.020 178.340 177.300 0.033 0.000 1.152 471 P CA 2.128 65.245 63.100 0.027 0.000 0.857 471 P CB -0.291 31.429 31.700 0.033 0.000 0.787 472 T N -2.862 111.716 114.554 0.039 0.000 3.163 472 T HA -0.006 4.312 4.350 -0.053 0.000 0.260 472 T C 1.707 176.451 174.700 0.072 0.000 1.156 472 T CA 0.993 63.130 62.100 0.061 0.000 1.072 472 T CB -0.903 68.002 68.868 0.063 0.000 0.937 472 T HN 0.295 nan 8.240 nan 0.000 0.528 473 S N 0.241 115.960 115.700 0.030 0.000 2.540 473 S HA 0.331 4.769 4.470 -0.053 0.000 0.218 473 S C 0.546 175.147 174.600 0.001 0.000 0.977 473 S CA -0.702 57.494 58.200 -0.007 0.000 0.918 473 S CB -0.543 62.638 63.200 -0.032 0.000 0.806 473 S HN 0.470 nan 8.310 nan 0.000 0.496 474 L N 3.059 124.296 121.223 0.023 0.000 2.455 474 L HA 0.206 4.514 4.340 -0.053 0.000 0.272 474 L C -0.891 176.006 176.870 0.045 0.000 1.174 474 L CA -1.708 53.143 54.840 0.019 0.000 0.869 474 L CB 0.389 42.458 42.059 0.017 0.000 1.130 474 L HN 0.071 nan 8.230 nan 0.000 0.474 475 P HA -0.271 nan 4.420 nan 0.000 0.216 475 P C 1.099 178.443 177.300 0.074 0.000 1.167 475 P CA 1.608 64.742 63.100 0.055 0.000 0.914 475 P CB 0.202 31.918 31.700 0.028 0.000 0.793 476 Q N -0.728 119.098 119.800 0.043 0.000 2.061 476 Q HA -0.141 4.167 4.340 -0.053 0.000 0.204 476 Q C 2.546 178.566 176.000 0.033 0.000 0.984 476 Q CA 1.312 57.134 55.803 0.032 0.000 0.846 476 Q CB -0.552 28.197 28.738 0.018 0.000 0.902 476 Q HN 0.279 nan 8.270 nan 0.000 0.421 477 I N 0.058 120.654 120.570 0.042 0.000 2.127 477 I HA -0.338 3.800 4.170 -0.053 0.000 0.241 477 I C 2.643 178.784 176.117 0.041 0.000 1.075 477 I CA 1.391 62.714 61.300 0.037 0.000 1.334 477 I CB -0.507 37.519 38.000 0.043 0.000 1.040 477 I HN 0.408 nan 8.210 nan 0.000 0.405 478 H N 1.489 120.558 119.070 -0.000 0.000 2.387 478 H HA -0.175 4.349 4.556 -0.053 0.000 0.299 478 H C 2.386 177.713 175.328 -0.001 0.000 1.090 478 H CA 1.684 57.732 56.048 -0.000 0.000 1.332 478 H CB 0.056 29.817 29.762 -0.001 0.000 1.386 478 H HN 0.226 nan 8.280 nan 0.000 0.516 479 R N 0.320 120.812 120.500 -0.014 0.000 2.070 479 R HA -0.116 4.192 4.340 -0.053 0.000 0.233 479 R C 2.610 178.854 176.300 -0.094 0.000 1.137 479 R CA 1.509 57.581 56.100 -0.048 0.000 0.945 479 R CB -0.363 29.947 30.300 0.017 0.000 0.845 479 R HN 0.324 nan 8.270 nan 0.000 0.430 480 A N 1.390 124.176 122.820 -0.056 0.000 1.892 480 A HA -0.230 4.058 4.320 -0.053 0.000 0.218 480 A C 1.811 179.347 177.584 -0.079 0.000 1.188 480 A CA 1.953 53.960 52.037 -0.051 0.000 0.631 480 A CB -0.739 18.245 19.000 -0.027 0.000 0.822 480 A HN 0.453 nan 8.150 nan 0.000 0.447 481 N N -0.600 118.033 118.700 -0.111 0.000 2.244 481 N HA -0.100 4.608 4.740 -0.053 0.000 0.183 481 N C 1.628 177.047 175.510 -0.152 0.000 1.016 481 N CA 1.367 54.346 53.050 -0.118 0.000 0.866 481 N CB -0.386 38.034 38.487 -0.110 0.000 0.980 481 N HN 0.364 nan 8.380 nan 0.000 0.430 482 M N 0.577 120.031 119.600 -0.242 0.000 2.159 482 M HA -0.024 4.424 4.480 -0.053 0.000 0.263 482 M C 2.081 178.319 176.300 -0.103 0.000 1.063 482 M CA 0.892 56.071 55.300 -0.201 0.000 1.110 482 M CB -0.832 31.614 32.600 -0.256 0.000 1.374 482 M HN 0.122 nan 8.290 nan 0.000 0.411 483 L N -0.641 120.530 121.223 -0.087 0.000 2.093 483 L HA -0.124 4.184 4.340 -0.053 0.000 0.208 483 L C 2.560 179.404 176.870 -0.042 0.000 1.085 483 L CA 1.005 55.814 54.840 -0.052 0.000 0.755 483 L CB -0.789 41.245 42.059 -0.042 0.000 0.904 483 L HN 0.238 nan 8.230 nan 0.000 0.435 484 A N -1.198 121.594 122.820 -0.047 0.000 2.067 484 A HA -0.179 4.109 4.320 -0.053 0.000 0.219 484 A C 2.165 179.730 177.584 -0.032 0.000 1.158 484 A CA 1.031 53.047 52.037 -0.034 0.000 0.661 484 A CB -0.243 18.737 19.000 -0.033 0.000 0.801 484 A HN 0.318 nan 8.150 nan 0.000 0.452 485 Q N -0.980 118.796 119.800 -0.040 0.000 2.432 485 Q HA 0.094 4.402 4.340 -0.053 0.000 0.205 485 Q C 1.002 176.988 176.000 -0.024 0.000 0.945 485 Q CA 0.761 56.546 55.803 -0.031 0.000 0.924 485 Q CB -0.256 28.461 28.738 -0.035 0.000 1.016 485 Q HN 0.914 nan 8.270 nan 0.000 0.503 486 G N 1.682 110.466 108.800 -0.025 0.000 2.353 486 G HA2 -0.235 3.693 3.960 -0.053 0.000 0.294 486 G HA3 -0.235 3.693 3.960 -0.053 0.000 0.294 486 G C -0.185 174.707 174.900 -0.015 0.000 1.077 486 G CA 0.641 45.730 45.100 -0.018 0.000 1.098 486 G HN 0.276 nan 8.290 nan 0.000 0.511 487 S N 1.051 116.741 115.700 -0.017 0.000 2.438 487 S HA 0.667 5.105 4.470 -0.053 0.000 0.293 487 S C 0.338 174.932 174.600 -0.009 0.000 1.141 487 S CA -0.896 57.297 58.200 -0.011 0.000 1.080 487 S CB 1.401 64.594 63.200 -0.011 0.000 0.978 487 S HN 0.216 nan 8.310 nan 0.000 0.479 488 P HA -0.190 nan 4.420 nan 0.000 0.216 488 P C 1.359 178.657 177.300 -0.003 0.000 1.157 488 P CA 1.828 64.925 63.100 -0.004 0.000 0.880 488 P CB -0.123 31.575 31.700 -0.002 0.000 0.791 489 A N 0.689 123.508 122.820 -0.001 0.000 1.877 489 A HA -0.094 4.194 4.320 -0.053 0.000 0.216 489 A C 2.575 180.160 177.584 0.001 0.000 1.186 489 A CA 2.523 54.561 52.037 0.001 0.000 0.620 489 A CB -1.625 17.378 19.000 0.004 0.000 0.822 489 A HN 0.238 nan 8.150 nan 0.000 0.443 490 A N 0.464 123.283 122.820 -0.003 0.000 1.971 490 A HA -0.237 4.051 4.320 -0.053 0.000 0.222 490 A C 2.490 180.069 177.584 -0.008 0.000 1.182 490 A CA 2.825 54.857 52.037 -0.007 0.000 0.649 490 A CB -1.160 17.828 19.000 -0.020 0.000 0.818 490 A HN 1.220 nan 8.150 nan 0.000 0.458 491 S N -0.746 114.949 115.700 -0.008 0.000 2.474 491 S HA -0.082 4.355 4.470 -0.053 0.000 0.235 491 S C 1.632 176.230 174.600 -0.004 0.000 0.997 491 S CA 1.351 59.547 58.200 -0.008 0.000 0.949 491 S CB -0.218 62.978 63.200 -0.007 0.000 0.766 491 S HN 0.669 nan 8.310 nan 0.000 0.517 492 K N 0.341 120.740 120.400 -0.001 0.000 2.284 492 K HA 0.333 4.621 4.320 -0.053 0.000 0.198 492 K C 0.203 176.805 176.600 0.003 0.000 1.048 492 K CA 0.114 56.402 56.287 0.001 0.000 0.987 492 K CB 0.008 32.509 32.500 0.001 0.000 0.800 492 K HN 0.414 nan 8.250 nan 0.000 0.486 493 I N 2.328 122.901 120.570 0.005 0.000 2.587 493 I HA -0.042 4.096 4.170 -0.053 0.000 0.284 493 I C -0.054 176.069 176.117 0.011 0.000 1.134 493 I CA 0.226 61.532 61.300 0.010 0.000 1.410 493 I CB 0.814 38.824 38.000 0.016 0.000 1.392 493 I HN -0.021 nan 8.210 nan 0.000 0.545 494 S N 7.091 122.797 115.700 0.010 0.000 2.578 494 S HA 0.542 4.980 4.470 -0.053 0.000 0.301 494 S C -1.948 172.659 174.600 0.012 0.000 1.091 494 S CA -1.012 57.194 58.200 0.010 0.000 1.032 494 S CB 1.514 64.718 63.200 0.006 0.000 1.064 494 S HN 0.535 nan 8.310 nan 0.000 0.508 495 P HA 0.224 nan 4.420 nan 0.000 0.272 495 P C -0.897 176.407 177.300 0.007 0.000 1.230 495 P CA -0.520 62.587 63.100 0.012 0.000 0.788 495 P CB 0.437 32.145 31.700 0.012 0.000 0.949 496 L N 1.581 122.807 121.223 0.005 0.000 2.334 496 L HA 0.526 4.834 4.340 -0.053 0.000 0.277 496 L C -0.732 176.137 176.870 -0.001 0.000 1.075 496 L CA -0.604 54.236 54.840 0.002 0.000 0.804 496 L CB 1.249 43.309 42.059 0.001 0.000 1.174 496 L HN 0.116 nan 8.230 nan 0.000 0.438 497 V N 2.263 122.176 119.914 -0.002 0.000 3.074 497 V HA 0.451 4.539 4.120 -0.053 0.000 0.314 497 V C 0.571 176.662 176.094 -0.006 0.000 1.117 497 V CA -0.648 61.649 62.300 -0.004 0.000 1.014 497 V CB 1.725 33.546 31.823 -0.004 0.000 1.057 497 V HN 0.995 nan 8.190 nan 0.000 0.438 504 R N 0.852 121.266 120.500 -0.142 0.000 2.522 504 R HA 0.266 4.574 4.340 -0.053 0.000 0.290 504 R C -0.892 175.500 176.300 0.152 0.000 1.216 504 R CA -0.469 55.613 56.100 -0.030 0.000 1.250 504 R CB 0.218 30.526 30.300 0.012 0.000 1.143 504 R HN 0.362 nan 8.270 nan 0.000 0.553 505 W N 1.892 123.257 121.300 0.108 0.000 2.253 505 W HA 0.107 4.735 4.660 -0.052 0.000 0.322 505 W C 0.643 177.289 176.519 0.212 0.000 1.342 505 W CA -0.116 57.306 57.345 0.128 0.000 1.218 505 W CB 0.144 29.660 29.460 0.094 0.000 1.205 505 W HN 0.416 nan 8.180 nan 0.000 0.551 506 H N 1.044 120.301 119.070 0.312 0.000 2.747 506 H HA 0.335 4.858 4.556 -0.054 0.000 0.371 506 H C -0.976 174.506 175.328 0.256 0.000 1.161 506 H CA -1.115 55.083 56.048 0.250 0.000 1.167 506 H CB 1.295 31.166 29.762 0.183 0.000 1.732 506 H HN 0.140 nan 8.280 nan 0.000 0.544 507 F N 2.738 122.615 119.950 -0.121 0.000 2.495 507 F HA 0.311 4.807 4.527 -0.051 0.000 0.365 507 F C 1.474 177.358 175.800 0.139 0.000 1.090 507 F CA 1.561 59.559 58.000 -0.003 0.000 1.235 507 F CB -0.067 38.889 39.000 -0.074 0.000 1.119 507 F HN 0.870 nan 8.300 nan 0.000 0.562 508 G N 5.831 114.537 108.800 -0.158 0.000 2.672 508 G HA2 -0.308 3.620 3.960 -0.053 0.000 0.324 508 G HA3 -0.308 3.620 3.960 -0.053 0.000 0.324 508 G C -0.469 174.591 174.900 0.266 0.000 1.286 508 G CA 0.538 45.720 45.100 0.137 0.000 1.004 508 G HN 0.778 nan 8.290 nan 0.000 0.548 509 I N 0.407 121.191 120.570 0.357 0.000 2.619 509 I HA 0.440 4.578 4.170 -0.053 0.000 0.292 509 I C 0.244 176.511 176.117 0.249 0.000 1.100 509 I CA -0.738 60.737 61.300 0.293 0.000 1.043 509 I CB 2.262 40.468 38.000 0.343 0.000 1.239 509 I HN 0.443 nan 8.210 nan 0.000 0.420 510 R N 2.657 123.283 120.500 0.209 0.000 2.536 510 R HA 0.742 5.050 4.340 -0.053 0.000 0.279 510 R C -0.633 175.753 176.300 0.143 0.000 1.001 510 R CA -0.707 55.500 56.100 0.179 0.000 1.027 510 R CB 1.943 32.330 30.300 0.144 0.000 1.096 510 R HN 0.544 nan 8.270 nan 0.000 0.502 511 S N 0.446 116.236 115.700 0.150 0.000 2.616 511 S HA 0.123 4.561 4.470 -0.053 0.000 0.276 511 S C -0.596 174.105 174.600 0.168 0.000 1.159 511 S CA -0.916 57.366 58.200 0.136 0.000 1.000 511 S CB 0.674 63.952 63.200 0.131 0.000 1.117 511 S HN 0.732 nan 8.310 nan 0.000 0.464 512 R N 2.108 122.669 120.500 0.103 0.000 3.541 512 R HA 0.372 4.680 4.340 -0.053 0.000 0.277 512 R C 0.186 176.517 176.300 0.051 0.000 1.539 512 R CA -0.325 55.825 56.100 0.084 0.000 1.338 512 R CB -0.405 29.907 30.300 0.020 0.000 1.343 512 R HN 0.417 nan 8.270 nan 0.000 0.623 513 S N -0.776 114.966 115.700 0.070 0.000 2.715 513 S HA 0.396 4.834 4.470 -0.053 0.000 0.307 513 S C -0.488 174.058 174.600 -0.090 0.000 1.119 513 S CA -1.031 57.158 58.200 -0.019 0.000 0.937 513 S CB 0.398 63.641 63.200 0.071 0.000 1.150 513 S HN 0.227 nan 8.310 nan 0.000 0.521 514 Y N 2.397 122.689 120.300 -0.014 0.000 2.717 514 Y HA 0.189 4.706 4.550 -0.055 0.000 0.330 514 Y C -1.098 174.696 175.900 -0.176 0.000 1.217 514 Y CA -1.307 56.739 58.100 -0.090 0.000 1.506 514 Y CB -0.060 38.385 38.460 -0.026 0.000 1.268 514 Y HN 0.524 nan 8.280 nan 0.000 0.561 515 P HA -0.136 nan 4.420 nan 0.000 0.236 515 P C 0.859 178.294 177.300 0.225 0.000 1.172 515 P CA 1.289 64.254 63.100 -0.226 0.000 0.759 515 P CB 0.347 31.638 31.700 -0.682 0.000 0.843 516 L N -0.442 120.898 121.223 0.195 0.000 2.253 516 L HA 0.070 4.378 4.340 -0.053 0.000 0.205 516 L C 2.045 178.957 176.870 0.070 0.000 1.078 516 L CA 0.913 55.837 54.840 0.140 0.000 0.805 516 L CB -0.502 41.605 42.059 0.081 0.000 0.963 516 L HN -0.127 nan 8.230 nan 0.000 0.459 517 D N -0.358 120.091 120.400 0.080 0.000 2.312 517 D HA -0.092 4.516 4.640 -0.053 0.000 0.211 517 D C 2.096 178.430 176.300 0.057 0.000 0.964 517 D CA 0.846 54.882 54.000 0.059 0.000 0.877 517 D CB 0.595 41.446 40.800 0.084 0.000 0.924 517 D HN 0.140 nan 8.370 nan 0.000 0.515 518 V N 0.806 120.755 119.914 0.059 0.000 2.331 518 V HA -0.159 3.929 4.120 -0.053 0.000 0.242 518 V C 2.330 178.445 176.094 0.035 0.000 1.034 518 V CA 0.892 63.218 62.300 0.044 0.000 1.027 518 V CB -0.199 31.637 31.823 0.022 0.000 0.667 518 V HN 0.059 nan 8.190 nan 0.000 0.457 519 M N 1.032 120.669 119.600 0.063 0.000 2.202 519 M HA -0.079 4.369 4.480 -0.053 0.000 0.262 519 M C 1.856 178.211 176.300 0.092 0.000 1.063 519 M CA 1.985 57.322 55.300 0.062 0.000 1.097 519 M CB -0.921 31.741 32.600 0.103 0.000 1.382 519 M HN 0.341 nan 8.290 nan 0.000 0.413 520 G N -1.394 107.439 108.800 0.054 0.000 2.404 520 G HA2 -0.199 3.729 3.960 -0.053 0.000 0.214 520 G HA3 -0.199 3.729 3.960 -0.053 0.000 0.214 520 G C 1.469 176.390 174.900 0.035 0.000 1.189 520 G CA 0.676 45.795 45.100 0.033 0.000 0.789 520 G HN 0.522 nan 8.290 nan 0.000 0.533 521 E N -0.177 120.037 120.200 0.025 0.000 2.204 521 E HA -0.062 4.256 4.350 -0.053 0.000 0.195 521 E C 2.443 179.046 176.600 0.005 0.000 0.990 521 E CA 0.421 56.834 56.400 0.022 0.000 0.821 521 E CB -0.124 29.594 29.700 0.030 0.000 0.750 521 E HN 0.534 nan 8.360 nan 0.000 0.477 522 I N -0.301 120.252 120.570 -0.029 0.000 2.163 522 I HA -0.291 3.847 4.170 -0.053 0.000 0.240 522 I C 1.787 177.793 176.117 -0.185 0.000 1.081 522 I CA 1.184 62.419 61.300 -0.108 0.000 1.353 522 I CB -0.329 37.544 38.000 -0.212 0.000 1.054 522 I HN 0.189 nan 8.210 nan 0.000 0.407 523 Y N 0.657 120.777 120.300 -0.300 0.000 2.181 523 Y HA -0.235 4.275 4.550 -0.066 0.000 0.288 523 Y C 2.468 178.232 175.900 -0.228 0.000 1.146 523 Y CA 1.427 59.208 58.100 -0.531 0.000 1.164 523 Y CB -0.252 37.791 38.460 -0.696 0.000 0.982 523 Y HN 0.071 nan 8.280 nan 0.000 0.515 524 I N -0.490 120.109 120.570 0.049 0.000 2.076 524 I HA -0.425 3.713 4.170 -0.053 0.000 0.237 524 I C 2.619 178.774 176.117 0.063 0.000 1.059 524 I CA 1.439 62.779 61.300 0.066 0.000 1.317 524 I CB -0.699 37.324 38.000 0.039 0.000 1.037 524 I HN 0.244 nan 8.210 nan 0.000 0.398 525 A N 0.610 123.450 122.820 0.032 0.000 1.958 525 A HA -0.225 4.063 4.320 -0.053 0.000 0.221 525 A C 2.248 179.836 177.584 0.007 0.000 1.178 525 A CA 1.645 53.698 52.037 0.027 0.000 0.642 525 A CB -0.922 18.097 19.000 0.031 0.000 0.816 525 A HN 0.422 nan 8.150 nan 0.000 0.453 526 L N -0.214 121.011 121.223 0.004 0.000 1.937 526 L HA -0.272 4.036 4.340 -0.053 0.000 0.213 526 L C 2.714 179.612 176.870 0.046 0.000 1.077 526 L CA 2.174 57.005 54.840 -0.016 0.000 0.758 526 L CB -0.647 41.459 42.059 0.078 0.000 0.888 526 L HN 0.644 nan 8.230 nan 0.000 0.433 527 K N 0.159 120.751 120.400 0.321 0.000 2.148 527 K HA -0.282 4.006 4.320 -0.053 0.000 0.213 527 K C 1.584 178.190 176.600 0.010 0.000 1.050 527 K CA 2.362 58.756 56.287 0.178 0.000 0.932 527 K CB -0.677 32.003 32.500 0.300 0.000 0.717 527 K HN 0.386 nan 8.250 nan 0.000 0.462 528 N N 0.897 119.610 118.700 0.022 0.000 2.331 528 N HA -0.075 4.633 4.740 -0.053 0.000 0.180 528 N C 1.719 177.211 175.510 -0.030 0.000 1.019 528 N CA 1.129 54.179 53.050 0.000 0.000 0.881 528 N CB -0.120 38.379 38.487 0.021 0.000 0.972 528 N HN 0.319 nan 8.380 nan 0.000 0.435 529 L N -0.166 121.001 121.223 -0.092 0.000 2.599 529 L HA 0.142 4.450 4.340 -0.053 0.000 0.230 529 L C 1.359 178.107 176.870 -0.204 0.000 1.141 529 L CA 0.333 55.103 54.840 -0.116 0.000 0.877 529 L CB -0.234 41.697 42.059 -0.213 0.000 1.009 529 L HN 0.238 nan 8.230 nan 0.000 0.447 530 G N -0.363 108.300 108.800 -0.230 0.000 2.194 530 G HA2 -0.248 3.680 3.960 -0.053 0.000 0.236 530 G HA3 -0.248 3.680 3.960 -0.053 0.000 0.236 530 G C 0.449 175.130 174.900 -0.365 0.000 0.987 530 G CA -0.029 44.946 45.100 -0.209 0.000 0.635 530 G HN 0.475 nan 8.290 nan 0.000 0.520 531 A N 0.055 122.496 122.820 -0.631 0.000 2.327 531 A HA 0.719 5.007 4.320 -0.053 0.000 0.255 531 A C 0.440 177.824 177.584 -0.333 0.000 1.099 531 A CA 0.874 52.570 52.037 -0.568 0.000 0.801 531 A CB 0.313 18.877 19.000 -0.726 0.000 1.062 531 A HN 1.419 nan 8.150 nan 0.000 0.496 532 E N -1.117 118.938 120.200 -0.241 0.000 2.383 532 E HA 0.665 4.983 4.350 -0.053 0.000 0.275 532 E C -1.224 175.293 176.600 -0.139 0.000 0.918 532 E CA -0.871 55.270 56.400 -0.431 0.000 0.764 532 E CB 1.153 30.657 29.700 -0.327 0.000 1.252 532 E HN 0.820 nan 8.360 nan 0.000 0.449 533 W N 0.689 121.988 121.300 -0.003 0.000 2.992 533 W HA 0.872 5.505 4.660 -0.045 0.000 0.342 533 W C -1.012 175.521 176.519 0.023 0.000 1.176 533 W CA -1.303 56.053 57.345 0.017 0.000 1.118 533 W CB 0.562 30.064 29.460 0.069 0.000 1.457 533 W HN 0.659 nan 8.180 nan 0.000 0.573 534 A N 1.360 124.349 122.820 0.282 0.000 2.271 534 A HA 0.518 4.806 4.320 -0.053 0.000 0.288 534 A C -0.368 177.343 177.584 0.211 0.000 1.094 534 A CA -0.971 51.162 52.037 0.160 0.000 0.828 534 A CB 0.613 19.673 19.000 0.100 0.000 1.091 534 A HN 0.672 nan 8.150 nan 0.000 0.493 535 K N 1.517 121.985 120.400 0.115 0.000 2.338 535 K HA 0.294 4.582 4.320 -0.053 0.000 0.290 535 K C -1.838 174.800 176.600 0.064 0.000 1.069 535 K CA -1.116 55.227 56.287 0.093 0.000 0.941 535 K CB 0.010 32.535 32.500 0.041 0.000 1.023 535 K HN 0.535 nan 8.250 nan 0.000 0.477 536 P HA 0.018 nan 4.420 nan 0.000 0.323 536 P C -0.570 176.721 177.300 -0.015 0.000 1.374 536 P CA -0.485 62.621 63.100 0.009 0.000 0.798 536 P CB 0.226 31.908 31.700 -0.029 0.000 1.763 542 W N 0.694 121.950 121.300 -0.073 0.000 2.599 542 W HA 0.539 5.167 4.660 -0.053 0.000 0.396 542 W C -0.120 176.300 176.519 -0.165 0.000 0.944 542 W CA -0.210 57.065 57.345 -0.117 0.000 2.042 542 W CB 1.001 30.376 29.460 -0.142 0.000 1.184 542 W HN 0.300 nan 8.180 nan 0.000 0.604 543 T N 2.313 116.861 114.554 -0.010 0.000 2.792 543 T HA 0.533 4.851 4.350 -0.053 0.000 0.280 543 T C -0.333 174.321 174.700 -0.077 0.000 0.990 543 T CA -0.326 61.740 62.100 -0.057 0.000 0.960 543 T CB 1.404 70.255 68.868 -0.028 0.000 0.939 543 T HN -0.235 nan 8.240 nan 0.000 0.439 544 I N 2.969 123.457 120.570 -0.137 0.000 2.354 544 I HA 0.431 4.569 4.170 -0.053 0.000 0.292 544 I C 0.137 176.217 176.117 -0.061 0.000 0.989 544 I CA -0.879 60.328 61.300 -0.156 0.000 1.188 544 I CB 1.648 39.412 38.000 -0.394 0.000 1.342 544 I HN 0.284 nan 8.210 nan 0.000 0.457 545 K N 6.979 127.390 120.400 0.018 0.000 2.357 545 K HA 0.420 4.708 4.320 -0.053 0.000 0.251 545 K C -0.822 175.830 176.600 0.087 0.000 1.069 545 K CA -0.459 55.849 56.287 0.035 0.000 0.994 545 K CB 0.528 33.051 32.500 0.038 0.000 1.411 545 K HN 0.484 nan 8.250 nan 0.000 0.450 546 L N -0.282 120.990 121.223 0.082 0.000 2.365 546 L HA 0.685 4.992 4.340 -0.053 0.000 0.267 546 L C -0.583 176.342 176.870 0.092 0.000 1.033 546 L CA -0.538 54.383 54.840 0.135 0.000 0.802 546 L CB 1.437 43.599 42.059 0.173 0.000 1.267 546 L HN 0.370 nan 8.230 nan 0.000 0.457 547 R N 1.034 121.595 120.500 0.102 0.000 2.574 547 R HA 0.432 4.740 4.340 -0.053 0.000 0.288 547 R C -2.144 174.266 176.300 0.184 0.000 1.004 547 R CA -0.568 55.586 56.100 0.089 0.000 0.895 547 R CB 1.351 31.675 30.300 0.041 0.000 1.191 547 R HN 0.793 nan 8.270 nan 0.000 0.444 548 W N 4.132 125.419 121.300 -0.022 0.000 2.962 548 W HA 0.508 5.176 4.660 0.014 0.000 0.341 548 W C -1.240 175.302 176.519 0.039 0.000 1.155 548 W CA -0.831 56.524 57.345 0.017 0.000 1.165 548 W CB 1.992 31.471 29.460 0.031 0.000 1.435 548 W HN 0.656 nan 8.180 nan 0.000 0.546 565 L N 1.712 123.147 121.223 0.354 0.000 2.282 565 L HA 0.540 4.848 4.340 -0.053 0.000 0.288 565 L C 0.439 177.404 176.870 0.158 0.000 1.033 565 L CA -0.480 54.512 54.840 0.253 0.000 0.807 565 L CB 1.719 43.868 42.059 0.149 0.000 1.209 565 L HN 0.236 nan 8.230 nan 0.000 0.423 566 M N 3.661 123.202 119.600 -0.098 0.000 2.157 566 M HA 0.328 4.776 4.480 -0.053 0.000 0.354 566 M C -0.575 175.503 176.300 -0.370 0.000 1.170 566 M CA -0.370 54.537 55.300 -0.656 0.000 1.060 566 M CB 0.887 32.986 32.600 -0.835 0.000 1.615 566 M HN 0.529 nan 8.290 nan 0.000 0.460 567 K N 4.537 124.626 120.400 -0.519 0.000 2.118 567 K HA 0.665 4.953 4.320 -0.053 0.000 0.264 567 K C -0.821 175.549 176.600 -0.383 0.000 1.000 567 K CA -0.250 55.831 56.287 -0.343 0.000 0.929 567 K CB 1.625 33.926 32.500 -0.331 0.000 1.021 567 K HN 0.719 nan 8.250 nan 0.000 0.463 568 M N 1.098 120.602 119.600 -0.160 0.000 2.603 568 M HA 0.338 4.786 4.480 -0.053 0.000 0.275 568 M C -2.015 174.280 176.300 -0.008 0.000 1.226 568 M CA -0.848 54.420 55.300 -0.052 0.000 0.870 568 M CB 2.289 34.979 32.600 0.150 0.000 1.716 568 M HN 0.329 nan 8.290 nan 0.000 0.482 569 V N 3.608 123.533 119.914 0.018 0.000 2.668 569 V HA 0.557 4.645 4.120 -0.053 0.000 0.304 569 V C -0.902 175.177 176.094 -0.024 0.000 1.071 569 V CA -0.592 61.704 62.300 -0.007 0.000 0.894 569 V CB 2.096 33.908 31.823 -0.018 0.000 1.008 569 V HN 0.687 nan 8.190 nan 0.000 0.425 570 I N 4.215 124.724 120.570 -0.102 0.000 2.412 570 I HA 0.556 4.694 4.170 -0.053 0.000 0.296 570 I C -0.537 175.451 176.117 -0.215 0.000 0.987 570 I CA -0.579 60.589 61.300 -0.220 0.000 1.180 570 I CB 1.952 39.756 38.000 -0.327 0.000 1.340 570 I HN 0.491 nan 8.210 nan 0.000 0.455 571 Q N 4.897 124.540 119.800 -0.262 0.000 2.372 571 Q HA 0.542 4.850 4.340 -0.053 0.000 0.273 571 Q C -1.385 174.326 176.000 -0.482 0.000 1.078 571 Q CA -0.953 54.633 55.803 -0.362 0.000 0.806 571 Q CB 3.480 31.968 28.738 -0.416 0.000 1.332 571 Q HN 0.418 nan 8.270 nan 0.000 0.435 572 L N 1.820 122.750 121.223 -0.488 0.000 2.325 572 L HA 0.645 4.953 4.340 -0.053 0.000 0.278 572 L C -1.551 174.959 176.870 -0.600 0.000 1.023 572 L CA -0.182 54.448 54.840 -0.349 0.000 0.811 572 L CB 0.932 42.940 42.059 -0.085 0.000 1.249 572 L HN 0.427 nan 8.230 nan 0.000 0.431 573 F N 2.015 121.991 119.950 0.043 0.000 2.576 573 F HA 0.527 5.023 4.527 -0.051 0.000 0.313 573 F C 0.194 176.036 175.800 0.070 0.000 1.078 573 F CA -0.544 57.475 58.000 0.033 0.000 0.921 573 F CB 1.956 40.985 39.000 0.047 0.000 1.232 573 F HN 0.482 nan 8.300 nan 0.000 0.459 579 N N -0.289 117.929 118.700 -0.804 0.000 2.287 579 N HA 0.399 5.107 4.740 -0.053 0.000 0.289 579 N C -2.049 172.897 175.510 -0.940 0.000 1.066 579 N CA -0.029 52.665 53.050 -0.592 0.000 0.841 579 N CB 1.521 39.850 38.487 -0.262 0.000 1.599 579 N HN 0.389 nan 8.380 nan 0.000 0.476 580 Y N 0.754 121.058 120.300 0.006 0.000 2.576 580 Y HA 0.623 5.141 4.550 -0.052 0.000 0.346 580 Y C -0.367 175.586 175.900 0.088 0.000 1.018 580 Y CA -0.939 57.179 58.100 0.029 0.000 1.050 580 Y CB 1.909 40.355 38.460 -0.024 0.000 1.280 580 Y HN 0.325 nan 8.280 nan 0.000 0.474 581 L N 1.483 122.879 121.223 0.288 0.000 2.408 581 L HA 0.868 5.176 4.340 -0.053 0.000 0.268 581 L C -1.745 175.276 176.870 0.251 0.000 0.986 581 L CA -0.835 54.175 54.840 0.284 0.000 0.820 581 L CB 1.731 43.985 42.059 0.324 0.000 1.303 581 L HN 0.505 nan 8.230 nan 0.000 0.411 582 V N 3.163 123.177 119.914 0.166 0.000 2.370 582 V HA 0.369 4.457 4.120 -0.053 0.000 0.283 582 V C -0.659 175.378 176.094 -0.094 0.000 1.023 582 V CA -0.487 61.785 62.300 -0.047 0.000 0.857 582 V CB 1.356 33.072 31.823 -0.178 0.000 0.985 582 V HN 0.738 nan 8.190 nan 0.000 0.443 583 D N 3.795 124.124 120.400 -0.118 0.000 2.177 583 D HA 0.523 5.131 4.640 -0.053 0.000 0.247 583 D C -1.104 175.058 176.300 -0.230 0.000 1.063 583 D CA -0.224 53.770 54.000 -0.009 0.000 0.867 583 D CB 1.028 42.005 40.800 0.294 0.000 1.168 583 D HN 0.232 nan 8.370 nan 0.000 0.445 584 F N 2.475 122.441 119.950 0.026 0.000 2.449 584 F HA 0.425 4.916 4.527 -0.060 0.000 0.342 584 F C 0.566 176.480 175.800 0.191 0.000 1.127 584 F CA -0.923 57.144 58.000 0.111 0.000 0.975 584 F CB 1.531 40.590 39.000 0.099 0.000 1.146 584 F HN 0.105 nan 8.300 nan 0.000 0.444 585 K N 3.891 124.479 120.400 0.314 0.000 2.443 585 K HA 0.418 4.706 4.320 -0.053 0.000 0.252 585 K C -1.307 175.284 176.600 -0.016 0.000 0.933 585 K CA -0.717 55.656 56.287 0.144 0.000 0.792 585 K CB 1.741 34.291 32.500 0.083 0.000 1.185 585 K HN 0.537 nan 8.250 nan 0.000 0.425 586 F N 2.818 122.406 119.950 -0.603 0.000 2.459 586 F HA 0.136 4.631 4.527 -0.054 0.000 0.346 586 F C 0.486 176.083 175.800 -0.339 0.000 1.128 586 F CA 0.715 58.260 58.000 -0.758 0.000 1.268 586 F CB 0.968 39.226 39.000 -1.238 0.000 1.161 586 F HN 0.703 nan 8.300 nan 0.000 0.583 587 D N 2.253 121.986 120.400 -1.113 0.000 2.567 587 D HA 0.308 4.916 4.640 -0.053 0.000 0.268 587 D C -0.039 175.848 176.300 -0.687 0.000 1.448 587 D CA 0.945 54.564 54.000 -0.635 0.000 0.811 587 D CB 0.391 40.990 40.800 -0.335 0.000 1.192 587 D HN 0.939 nan 8.370 nan 0.000 0.488 588 G N -0.234 107.784 108.800 -1.302 0.000 2.343 588 G HA2 0.073 4.001 3.960 -0.053 0.000 0.562 588 G HA3 0.073 4.001 3.960 -0.053 0.000 0.562 588 G C -1.485 173.049 174.900 -0.610 0.000 1.269 588 G CA -0.722 44.043 45.100 -0.558 0.000 1.011 588 G HN 0.012 nan 8.290 nan 0.000 0.498 589 W N -0.506 120.768 121.300 -0.044 0.000 2.929 589 W HA 0.819 5.446 4.660 -0.055 0.000 0.345 589 W C 0.235 176.759 176.519 0.009 0.000 1.151 589 W CA -0.197 57.156 57.345 0.013 0.000 1.111 589 W CB 2.286 31.794 29.460 0.079 0.000 1.449 589 W HN 0.964 nan 8.180 nan 0.000 0.572 590 E N 0.333 120.722 120.200 0.314 0.000 2.315 590 E HA 0.665 4.983 4.350 -0.053 0.000 0.256 590 E C -1.158 175.544 176.600 0.171 0.000 1.148 590 E CA -0.413 56.093 56.400 0.177 0.000 0.898 590 E CB 1.421 31.180 29.700 0.099 0.000 1.708 590 E HN 0.367 nan 8.360 nan 0.000 0.473 607 M N 1.589 121.314 119.600 0.209 0.000 2.419 607 M HA 0.140 4.588 4.480 -0.053 0.000 0.264 607 M C 1.055 177.501 176.300 0.245 0.000 1.082 607 M CA 1.499 57.010 55.300 0.351 0.000 1.119 607 M CB -0.021 32.779 32.600 0.333 0.000 1.398 607 M HN 0.486 nan 8.290 nan 0.000 0.453 608 S N -0.351 115.410 115.700 0.103 0.000 2.353 608 S HA -0.157 4.281 4.470 -0.053 0.000 0.222 608 S C 1.820 176.230 174.600 -0.316 0.000 1.035 608 S CA 2.023 60.137 58.200 -0.143 0.000 1.025 608 S CB -0.890 62.261 63.200 -0.081 0.000 0.902 608 S HN 0.564 nan 8.310 nan 0.000 0.440 609 T N 2.004 116.395 114.554 -0.271 0.000 2.665 609 T HA -0.102 4.216 4.350 -0.053 0.000 0.268 609 T C 1.427 175.902 174.700 -0.375 0.000 1.035 609 T CA 1.475 63.349 62.100 -0.376 0.000 1.151 609 T CB -0.651 67.932 68.868 -0.475 0.000 0.862 609 T HN 0.393 nan 8.240 nan 0.000 0.438 610 F N 1.573 121.442 119.950 -0.135 0.000 2.333 610 F HA 0.004 4.498 4.527 -0.055 0.000 0.300 610 F C 1.611 177.339 175.800 -0.119 0.000 1.083 610 F CA 0.293 58.226 58.000 -0.113 0.000 1.395 610 F CB -0.051 38.904 39.000 -0.074 0.000 1.056 610 F HN -0.020 nan 8.300 nan 0.000 0.529 611 S N -0.059 115.653 115.700 0.020 0.000 2.460 611 S HA 0.491 4.929 4.470 -0.053 0.000 0.211 611 S C 0.926 175.354 174.600 -0.287 0.000 1.312 611 S CA -0.030 58.186 58.200 0.027 0.000 1.256 611 S CB 0.687 64.114 63.200 0.378 0.000 1.086 611 S HN 0.253 nan 8.310 nan 0.000 0.507 612 A N 0.682 123.308 122.820 -0.324 0.000 1.901 612 A HA 0.219 4.506 4.320 -0.053 0.000 0.210 612 A C 1.400 178.856 177.584 -0.214 0.000 1.208 612 A CA 0.503 52.310 52.037 -0.384 0.000 0.644 612 A CB -0.501 18.133 19.000 -0.610 0.000 0.863 612 A HN 0.602 nan 8.150 nan 0.000 0.454 613 Y N 0.194 120.526 120.300 0.052 0.000 2.153 613 Y HA -0.046 4.471 4.550 -0.056 0.000 0.289 613 Y C -0.183 175.769 175.900 0.086 0.000 1.127 613 Y CA 0.954 59.084 58.100 0.050 0.000 1.131 613 Y CB -1.660 36.818 38.460 0.029 0.000 0.995 613 Y HN 0.245 nan 8.280 nan 0.000 0.505 614 P HA -0.280 nan 4.420 nan 0.000 0.216 614 P C 1.494 178.919 177.300 0.208 0.000 1.167 614 P CA 1.834 65.083 63.100 0.249 0.000 0.914 614 P CB -0.325 31.615 31.700 0.401 0.000 0.793 615 F N 0.265 120.260 119.950 0.076 0.000 2.043 615 F HA -0.245 4.249 4.527 -0.055 0.000 0.297 615 F C 2.044 177.834 175.800 -0.017 0.000 1.118 615 F CA 1.663 59.684 58.000 0.035 0.000 1.202 615 F CB -1.270 37.750 39.000 0.033 0.000 0.965 615 F HN -0.239 nan 8.300 nan 0.000 0.482 616 L N -0.362 120.690 121.223 -0.285 0.000 2.127 616 L HA -0.288 4.019 4.340 -0.053 0.000 0.211 616 L C 2.769 179.483 176.870 -0.260 0.000 1.089 616 L CA 1.720 56.324 54.840 -0.393 0.000 0.757 616 L CB -1.138 40.855 42.059 -0.110 0.000 0.899 616 L HN 0.431 nan 8.230 nan 0.000 0.434 617 H N 0.836 119.797 119.070 -0.182 0.000 2.276 617 H HA -0.146 4.375 4.556 -0.057 0.000 0.301 617 H C 2.308 177.491 175.328 -0.242 0.000 1.073 617 H CA 1.664 57.621 56.048 -0.152 0.000 1.311 617 H CB 0.003 29.721 29.762 -0.074 0.000 1.379 617 H HN 0.256 nan 8.280 nan 0.000 0.494 618 L N 0.898 121.937 121.223 -0.306 0.000 2.127 618 L HA -0.163 4.145 4.340 -0.053 0.000 0.211 618 L C 2.877 179.462 176.870 -0.476 0.000 1.089 618 L CA 1.817 56.279 54.840 -0.629 0.000 0.757 618 L CB -0.794 40.594 42.059 -1.119 0.000 0.899 618 L HN 0.474 nan 8.230 nan 0.000 0.434 619 T N -5.141 109.133 114.554 -0.467 0.000 2.951 619 T HA -0.114 4.204 4.350 -0.053 0.000 0.268 619 T C 1.759 176.251 174.700 -0.346 0.000 1.073 619 T CA 1.405 63.258 62.100 -0.412 0.000 1.134 619 T CB -0.420 68.021 68.868 -0.713 0.000 0.884 619 T HN 0.188 nan 8.240 nan 0.000 0.479 620 T N 1.949 116.294 114.554 -0.348 0.000 2.737 620 T HA 0.007 4.325 4.350 -0.053 0.000 0.265 620 T C 1.961 176.543 174.700 -0.198 0.000 1.038 620 T CA 1.201 63.137 62.100 -0.273 0.000 1.144 620 T CB -0.212 68.491 68.868 -0.276 0.000 0.866 620 T HN 0.467 nan 8.240 nan 0.000 0.434 621 K N 0.717 120.983 120.400 -0.224 0.000 2.063 621 K HA -0.067 4.221 4.320 -0.053 0.000 0.208 621 K C 2.180 178.814 176.600 0.057 0.000 1.048 621 K CA 1.059 57.299 56.287 -0.078 0.000 0.928 621 K CB -0.432 32.050 32.500 -0.029 0.000 0.713 621 K HN 0.147 nan 8.250 nan 0.000 0.442 622 L N 1.280 122.584 121.223 0.134 0.000 2.265 622 L HA -0.093 4.215 4.340 -0.053 0.000 0.215 622 L C 1.713 178.633 176.870 0.084 0.000 1.117 622 L CA 1.427 56.380 54.840 0.188 0.000 0.782 622 L CB -0.082 42.169 42.059 0.319 0.000 0.914 622 L HN 0.155 nan 8.230 nan 0.000 0.441 623 I N -1.475 119.091 120.570 -0.007 0.000 2.339 623 I HA -0.218 3.920 4.170 -0.053 0.000 0.245 623 I C 2.304 178.422 176.117 0.001 0.000 1.096 623 I CA 1.128 62.415 61.300 -0.021 0.000 1.408 623 I CB -0.191 37.744 38.000 -0.109 0.000 1.092 623 I HN 0.226 nan 8.210 nan 0.000 0.423 624 M N 0.274 119.867 119.600 -0.012 0.000 2.213 624 M HA -0.222 4.226 4.480 -0.053 0.000 0.263 624 M C 2.185 178.497 176.300 0.020 0.000 1.062 624 M CA 1.632 56.931 55.300 -0.001 0.000 1.105 624 M CB -0.357 32.235 32.600 -0.013 0.000 1.385 624 M HN 0.113 nan 8.290 nan 0.000 0.417 625 E N 1.126 121.347 120.200 0.035 0.000 2.077 625 E HA -0.137 4.181 4.350 -0.053 0.000 0.193 625 E C 1.722 178.347 176.600 0.041 0.000 0.989 625 E CA 1.429 57.855 56.400 0.043 0.000 0.800 625 E CB -0.348 29.386 29.700 0.058 0.000 0.746 625 E HN 0.476 nan 8.360 nan 0.000 0.452 626 L N 0.078 121.329 121.223 0.047 0.000 1.994 626 L HA -0.173 4.135 4.340 -0.053 0.000 0.208 626 L C 2.588 179.482 176.870 0.040 0.000 1.071 626 L CA 1.282 56.151 54.840 0.049 0.000 0.745 626 L CB -0.852 41.246 42.059 0.066 0.000 0.892 626 L HN 0.241 nan 8.230 nan 0.000 0.431 627 A N 0.409 123.250 122.820 0.035 0.000 1.870 627 A HA -0.290 3.998 4.320 -0.053 0.000 0.219 627 A C 2.377 179.977 177.584 0.027 0.000 1.224 627 A CA 3.150 55.204 52.037 0.029 0.000 0.650 627 A CB -1.405 17.607 19.000 0.020 0.000 0.836 627 A HN 0.365 nan 8.150 nan 0.000 0.454 628 V N -1.108 118.821 119.914 0.024 0.000 2.282 628 V HA -0.337 3.751 4.120 -0.053 0.000 0.249 628 V C 1.984 178.093 176.094 0.024 0.000 1.057 628 V CA 2.570 64.884 62.300 0.023 0.000 1.032 628 V CB -1.414 30.422 31.823 0.023 0.000 0.645 628 V HN 0.542 nan 8.190 nan 0.000 0.447 629 N N 1.974 120.691 118.700 0.027 0.000 2.061 629 N HA -0.101 4.607 4.740 -0.053 0.000 0.193 629 N C 1.226 176.752 175.510 0.027 0.000 1.030 629 N CA 1.959 55.025 53.050 0.027 0.000 0.856 629 N CB -0.481 38.024 38.487 0.030 0.000 1.023 629 N HN 0.898 nan 8.380 nan 0.000 0.424 630 S N 0.000 115.718 115.700 0.031 0.000 2.498 630 S HA 0.000 4.438 4.470 -0.053 0.000 0.327 630 S CA 0.000 58.219 58.200 0.032 0.000 1.107 630 S CB 0.000 63.223 63.200 0.038 0.000 0.593 630 S HN 0.000 nan 8.310 nan 0.000 0.517