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 3kes_1_B DATA FIRST_RESID 453 DATA SEQUENCE HEKSSSFGYW CSPSPEQLER LSLKQLAAVS NFVIGRRGYG CITFQHDVDL DATA SEQUENCE TAFTKSFREE LFGKIVIFRS SKTVEVYPDE ATKPXIGHGL NVPAIITLEN DATA SEQUENCE VYPVDXXTKK PXKDTTKFAE FQVFDRKLRS XREXNYISYN PFGGTWTFKV DATA SEQUENCE NHFEG 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 453 H HA 0.000 nan 4.556 nan 0.000 0.296 453 H C 0.000 175.345 175.328 0.028 0.000 0.993 453 H CA 0.000 56.060 56.048 0.021 0.000 1.023 453 H CB 0.000 29.769 29.762 0.012 0.000 1.292 454 E N 1.896 122.116 120.200 0.032 0.000 2.501 454 E HA 0.109 4.459 4.350 0.000 0.000 0.203 454 E C 2.047 178.682 176.600 0.057 0.000 1.072 454 E CA 2.017 58.443 56.400 0.043 0.000 0.885 454 E CB -1.473 28.251 29.700 0.039 0.000 0.813 454 E HN 1.307 nan 8.360 nan 0.000 0.556 455 K N 0.833 121.268 120.400 0.058 0.000 2.555 455 K HA 0.097 4.417 4.320 0.000 0.000 0.193 455 K C 2.165 178.833 176.600 0.114 0.000 1.032 455 K CA 1.183 57.515 56.287 0.076 0.000 1.004 455 K CB -0.972 31.567 32.500 0.065 0.000 0.804 455 K HN 0.735 nan 8.250 nan 0.000 0.496 456 S N 0.436 116.199 115.700 0.106 0.000 2.595 456 S HA -0.144 4.326 4.470 0.000 0.000 0.235 456 S C 2.082 176.807 174.600 0.209 0.000 0.974 456 S CA 1.256 59.547 58.200 0.151 0.000 0.942 456 S CB -0.605 62.621 63.200 0.043 0.000 0.766 456 S HN 0.805 nan 8.310 nan 0.000 0.536 457 S N 0.889 116.684 115.700 0.159 0.000 2.469 457 S HA -0.007 4.463 4.470 0.000 0.000 0.238 457 S C 1.610 176.345 174.600 0.224 0.000 0.998 457 S CA 1.031 59.331 58.200 0.165 0.000 0.957 457 S CB -0.596 62.666 63.200 0.104 0.000 0.764 457 S HN 0.525 nan 8.310 nan 0.000 0.514 458 S N -0.261 115.575 115.700 0.226 0.000 2.554 458 S HA 0.356 4.826 4.470 0.000 0.000 0.226 458 S C -0.046 174.788 174.600 0.389 0.000 0.980 458 S CA -0.938 57.411 58.200 0.248 0.000 0.939 458 S CB -0.582 62.713 63.200 0.159 0.000 0.832 458 S HN 0.544 nan 8.310 nan 0.000 0.486 459 F N 1.806 121.880 119.950 0.207 0.000 2.495 459 F HA 0.503 5.030 4.527 0.000 0.000 0.365 459 F C 1.344 177.191 175.800 0.078 0.000 1.090 459 F CA 1.130 59.214 58.000 0.141 0.000 1.235 459 F CB 0.484 39.544 39.000 0.101 0.000 1.119 459 F HN 0.226 nan 8.300 nan 0.000 0.562 460 G N 3.604 111.928 108.800 -0.794 0.000 2.217 460 G HA2 -0.331 3.629 3.960 0.000 0.000 0.246 460 G HA3 -0.331 3.629 3.960 0.000 0.000 0.246 460 G C 0.028 174.680 174.900 -0.414 0.000 0.990 460 G CA 0.031 44.738 45.100 -0.655 0.000 0.627 460 G HN 0.706 nan 8.290 nan 0.000 0.522 461 Y N 0.891 120.924 120.300 -0.446 0.000 2.457 461 Y HA 0.494 5.044 4.550 0.000 0.000 0.341 461 Y C 1.209 176.666 175.900 -0.738 0.000 1.240 461 Y CA 0.629 58.270 58.100 -0.765 0.000 1.437 461 Y CB 0.431 38.141 38.460 -1.250 0.000 1.328 461 Y HN 0.461 nan 8.280 nan 0.000 0.588 462 W N 1.501 122.375 121.300 -0.709 0.000 3.074 462 W HA 0.608 5.268 4.660 0.000 0.000 0.332 462 W C -1.905 174.517 176.519 -0.162 0.000 1.253 462 W CA -1.895 55.229 57.345 -0.367 0.000 1.180 462 W CB 0.652 29.977 29.460 -0.225 0.000 1.445 462 W HN 0.840 nan 8.180 nan 0.000 0.573 463 C N 0.021 119.498 119.300 0.295 0.000 3.318 463 C HA 0.860 5.321 4.460 0.000 0.000 0.322 463 C C -0.740 174.408 174.990 0.263 0.000 1.398 463 C CA -0.769 58.278 59.018 0.048 0.000 1.339 463 C CB 1.449 29.234 27.740 0.075 0.000 1.668 463 C HN 0.893 nan 8.230 nan 0.000 0.462 464 S N 1.433 117.191 115.700 0.097 0.000 2.677 464 S HA 0.759 5.229 4.470 0.000 0.000 0.283 464 S C -3.075 171.652 174.600 0.212 0.000 1.159 464 S CA -0.533 57.777 58.200 0.183 0.000 1.001 464 S CB 1.292 64.624 63.200 0.221 0.000 1.032 464 S HN 0.719 nan 8.310 nan 0.000 0.487 465 P HA 0.098 nan 4.420 nan 0.000 0.267 465 P C -0.276 177.128 177.300 0.173 0.000 1.200 465 P CA -0.062 63.135 63.100 0.162 0.000 0.772 465 P CB 0.410 32.161 31.700 0.085 0.000 0.855 466 S N 3.236 119.016 115.700 0.133 0.000 2.580 466 S HA 0.126 4.596 4.470 0.000 0.000 0.266 466 S C -1.635 173.008 174.600 0.072 0.000 1.354 466 S CA -0.622 57.668 58.200 0.150 0.000 1.008 466 S CB -0.384 62.892 63.200 0.127 0.000 0.898 466 S HN 0.280 nan 8.310 nan 0.000 0.555 467 P HA -0.063 nan 4.420 nan 0.000 0.216 467 P C 1.010 178.325 177.300 0.025 0.000 1.150 467 P CA 1.216 64.322 63.100 0.011 0.000 0.837 467 P CB -0.012 31.695 31.700 0.012 0.000 0.786 468 E N -0.446 119.785 120.200 0.051 0.000 2.072 468 E HA -0.176 4.175 4.350 0.000 0.000 0.191 468 E C 2.162 178.775 176.600 0.021 0.000 0.985 468 E CA 1.170 57.601 56.400 0.051 0.000 0.801 468 E CB -0.759 28.974 29.700 0.053 0.000 0.750 468 E HN 0.374 nan 8.360 nan 0.000 0.452 469 Q N -0.003 119.799 119.800 0.003 0.000 2.119 469 Q HA -0.076 4.265 4.340 0.000 0.000 0.201 469 Q C 2.211 178.163 176.000 -0.081 0.000 0.972 469 Q CA 0.922 56.715 55.803 -0.017 0.000 0.847 469 Q CB -0.121 28.619 28.738 0.003 0.000 0.903 469 Q HN 0.282 nan 8.270 nan 0.000 0.433 470 L N 0.896 121.998 121.223 -0.201 0.000 2.083 470 L HA -0.220 4.120 4.340 0.000 0.000 0.209 470 L C 2.387 179.096 176.870 -0.267 0.000 1.083 470 L CA 1.554 56.122 54.840 -0.454 0.000 0.752 470 L CB -0.574 40.790 42.059 -1.159 0.000 0.899 470 L HN 0.364 nan 8.230 nan 0.000 0.433 471 E N 0.199 120.384 120.200 -0.025 0.000 2.338 471 E HA -0.196 4.155 4.350 0.000 0.000 0.197 471 E C 1.920 178.583 176.600 0.105 0.000 1.007 471 E CA 0.619 57.160 56.400 0.235 0.000 0.849 471 E CB -0.170 29.693 29.700 0.273 0.000 0.774 471 E HN 0.438 nan 8.360 nan 0.000 0.506 472 R N 0.586 121.110 120.500 0.039 0.000 2.313 472 R HA 0.206 4.546 4.340 0.000 0.000 0.199 472 R C 0.323 176.632 176.300 0.015 0.000 0.958 472 R CA 0.046 56.162 56.100 0.026 0.000 1.047 472 R CB -0.034 30.275 30.300 0.015 0.000 0.955 472 R HN 0.193 nan 8.270 nan 0.000 0.481 473 L N 1.161 122.388 121.223 0.006 0.000 2.399 473 L HA 0.178 4.518 4.340 0.000 0.000 0.266 473 L C 0.819 177.699 176.870 0.016 0.000 1.114 473 L CA -0.574 54.264 54.840 -0.003 0.000 0.804 473 L CB 1.366 43.404 42.059 -0.035 0.000 1.146 473 L HN 0.102 nan 8.230 nan 0.000 0.451 474 S N 1.084 116.788 115.700 0.007 0.000 2.589 474 S HA 0.112 4.582 4.470 0.000 0.000 0.265 474 S C 1.016 175.620 174.600 0.008 0.000 1.342 474 S CA -0.684 57.521 58.200 0.008 0.000 1.005 474 S CB 0.870 64.070 63.200 -0.000 0.000 0.909 474 S HN 0.454 nan 8.310 nan 0.000 0.555 475 L N 2.042 123.268 121.223 0.006 0.000 2.079 475 L HA -0.056 4.284 4.340 0.000 0.000 0.210 475 L C 3.073 179.933 176.870 -0.016 0.000 1.081 475 L CA 2.618 57.457 54.840 -0.002 0.000 0.752 475 L CB -1.805 40.247 42.059 -0.011 0.000 0.896 475 L HN 1.002 nan 8.230 nan 0.000 0.433 476 K N -0.803 119.587 120.400 -0.017 0.000 2.026 476 K HA -0.196 4.124 4.320 0.000 0.000 0.208 476 K C 2.017 178.602 176.600 -0.026 0.000 1.048 476 K CA 1.754 58.028 56.287 -0.023 0.000 0.929 476 K CB -0.977 31.512 32.500 -0.018 0.000 0.713 476 K HN 0.550 nan 8.250 nan 0.000 0.439 477 Q N -0.734 119.053 119.800 -0.021 0.000 2.170 477 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 477 Q C 2.146 178.121 176.000 -0.041 0.000 0.976 477 Q CA 1.237 57.024 55.803 -0.026 0.000 0.858 477 Q CB -0.134 28.591 28.738 -0.021 0.000 0.907 477 Q HN 0.406 nan 8.270 nan 0.000 0.433 478 L N -0.075 121.126 121.223 -0.036 0.000 2.395 478 L HA 0.028 4.368 4.340 0.000 0.000 0.218 478 L C 1.871 178.703 176.870 -0.063 0.000 1.130 478 L CA 0.976 55.788 54.840 -0.047 0.000 0.826 478 L CB -0.244 41.822 42.059 0.011 0.000 0.941 478 L HN 0.077 nan 8.230 nan 0.000 0.451 479 A N -0.940 121.845 122.820 -0.057 0.000 2.167 479 A HA 0.490 4.810 4.320 0.000 0.000 0.214 479 A C 1.316 178.857 177.584 -0.072 0.000 1.151 479 A CA 0.761 52.756 52.037 -0.069 0.000 0.735 479 A CB -0.435 18.527 19.000 -0.063 0.000 0.802 479 A HN 0.376 nan 8.150 nan 0.000 0.467 480 A N -0.178 122.604 122.820 -0.063 0.000 3.474 480 A HA 0.524 4.844 4.320 0.000 0.000 0.251 480 A C -0.509 177.049 177.584 -0.042 0.000 1.062 480 A CA -0.291 51.718 52.037 -0.048 0.000 0.945 480 A CB 0.082 19.060 19.000 -0.036 0.000 1.296 480 A HN 0.176 nan 8.150 nan 0.000 0.592 481 V N 1.444 121.316 119.914 -0.069 0.000 2.488 481 V HA 0.330 4.450 4.120 0.000 0.000 0.277 481 V C 0.725 176.831 176.094 0.019 0.000 1.046 481 V CA 0.097 62.364 62.300 -0.054 0.000 0.986 481 V CB 1.231 32.962 31.823 -0.153 0.000 0.989 481 V HN 0.662 nan 8.190 nan 0.000 0.475 482 S N 4.223 119.956 115.700 0.056 0.000 2.616 482 S HA 0.360 4.830 4.470 0.000 0.000 0.277 482 S C 0.629 175.315 174.600 0.144 0.000 1.234 482 S CA -0.546 57.711 58.200 0.096 0.000 1.028 482 S CB 0.625 63.865 63.200 0.067 0.000 0.988 482 S HN 0.921 nan 8.310 nan 0.000 0.522 483 N N 0.366 119.168 118.700 0.169 0.000 2.747 483 N HA -0.186 4.554 4.740 0.000 0.000 0.249 483 N C -0.838 174.814 175.510 0.236 0.000 1.107 483 N CA 0.436 53.589 53.050 0.171 0.000 0.707 483 N CB -1.691 36.868 38.487 0.120 0.000 1.054 483 N HN 0.527 nan 8.380 nan 0.000 0.555 484 F N 0.915 120.940 119.950 0.124 0.000 2.495 484 F HA 0.380 4.907 4.527 0.000 0.000 0.365 484 F C 0.378 176.329 175.800 0.251 0.000 1.090 484 F CA -0.458 57.625 58.000 0.139 0.000 1.235 484 F CB 0.729 39.758 39.000 0.047 0.000 1.119 484 F HN -0.101 nan 8.300 nan 0.000 0.562 485 V N 8.237 127.851 119.914 -0.500 0.000 2.638 485 V HA 0.490 4.610 4.120 0.000 0.000 0.306 485 V C -0.721 174.822 176.094 -0.918 0.000 1.052 485 V CA -0.970 61.044 62.300 -0.476 0.000 0.885 485 V CB 1.866 33.576 31.823 -0.188 0.000 0.999 485 V HN 0.725 nan 8.190 nan 0.000 0.424 486 I N 2.770 122.865 120.570 -0.790 0.000 2.569 486 I HA 0.894 5.064 4.170 0.000 0.000 0.290 486 I C 0.036 175.655 176.117 -0.831 0.000 1.088 486 I CA 0.068 60.882 61.300 -0.810 0.000 1.047 486 I CB 1.907 39.678 38.000 -0.382 0.000 1.237 486 I HN 0.788 nan 8.210 nan 0.000 0.421 487 G N 5.825 113.754 108.800 -1.451 0.000 2.866 487 G HA2 0.614 4.574 3.960 0.000 0.000 0.289 487 G HA3 0.614 4.574 3.960 0.000 0.000 0.289 487 G C -1.848 172.286 174.900 -1.277 0.000 1.396 487 G CA -0.886 43.438 45.100 -1.294 0.000 0.848 487 G HN 0.641 nan 8.290 nan 0.000 0.515 488 R N 0.311 120.057 120.500 -1.258 0.000 2.502 488 R HA 0.353 4.693 4.340 0.000 0.000 0.298 488 R C -0.281 175.791 176.300 -0.379 0.000 1.018 488 R CA -0.718 54.805 56.100 -0.961 0.000 0.899 488 R CB 1.188 30.623 30.300 -1.442 0.000 1.181 488 R HN 0.542 nan 8.270 nan 0.000 0.444 489 R N 1.865 122.292 120.500 -0.121 0.000 2.504 489 R HA 0.044 4.384 4.340 0.000 0.000 0.291 489 R C 0.847 177.190 176.300 0.072 0.000 0.974 489 R CA 1.619 57.705 56.100 -0.024 0.000 1.077 489 R CB 0.384 30.627 30.300 -0.094 0.000 0.926 489 R HN 1.033 nan 8.270 nan 0.000 0.407 490 G N 1.851 110.657 108.800 0.009 0.000 2.176 490 G HA2 -0.328 3.632 3.960 0.000 0.000 0.253 490 G HA3 -0.328 3.632 3.960 0.000 0.000 0.253 490 G C 0.245 175.013 174.900 -0.221 0.000 0.979 490 G CA 0.286 45.335 45.100 -0.086 0.000 0.641 490 G HN 0.714 nan 8.290 nan 0.000 0.530 491 Y N -0.575 119.630 120.300 -0.159 0.000 2.701 491 Y HA 0.491 5.041 4.550 0.000 0.000 0.275 491 Y C 1.731 177.558 175.900 -0.122 0.000 1.133 491 Y CA 0.832 58.865 58.100 -0.113 0.000 1.241 491 Y CB 1.024 39.394 38.460 -0.150 0.000 1.389 491 Y HN 0.891 nan 8.280 nan 0.000 0.486 492 G N -0.560 108.107 108.800 -0.222 0.000 2.351 492 G HA2 0.355 4.316 3.960 0.000 0.000 0.279 492 G HA3 0.355 4.316 3.960 0.000 0.000 0.279 492 G C -1.838 172.787 174.900 -0.459 0.000 1.297 492 G CA -0.509 44.483 45.100 -0.180 0.000 0.886 492 G HN 0.575 nan 8.290 nan 0.000 0.493 493 C N -1.356 117.856 119.300 -0.147 0.000 3.303 493 C HA 0.810 5.270 4.460 0.000 0.000 0.340 493 C C -0.907 174.032 174.990 -0.086 0.000 1.274 493 C CA -1.136 57.779 59.018 -0.171 0.000 1.234 493 C CB 0.593 28.227 27.740 -0.176 0.000 1.532 493 C HN 0.985 nan 8.230 nan 0.000 0.483 494 I N 1.831 122.291 120.570 -0.183 0.000 2.406 494 I HA 0.508 4.678 4.170 0.000 0.000 0.290 494 I C -0.165 175.694 176.117 -0.431 0.000 0.999 494 I CA -0.058 61.029 61.300 -0.355 0.000 1.124 494 I CB 2.265 39.997 38.000 -0.446 0.000 1.289 494 I HN 0.792 nan 8.210 nan 0.000 0.441 495 T N 6.230 120.539 114.554 -0.408 0.000 2.893 495 T HA 0.453 4.803 4.350 0.000 0.000 0.324 495 T C -0.287 174.272 174.700 -0.235 0.000 1.082 495 T CA -0.370 61.590 62.100 -0.235 0.000 0.983 495 T CB 0.069 68.854 68.868 -0.138 0.000 1.005 495 T HN 0.091 nan 8.240 nan 0.000 0.475 496 F N 2.290 122.251 119.950 0.017 0.000 2.471 496 F HA 0.187 4.714 4.527 0.000 0.000 0.353 496 F C 1.863 177.701 175.800 0.063 0.000 1.113 496 F CA -0.223 57.823 58.000 0.077 0.000 1.262 496 F CB 0.889 39.996 39.000 0.178 0.000 1.146 496 F HN 0.401 nan 8.300 nan 0.000 0.578 497 Q N 1.340 121.244 119.800 0.173 0.000 2.402 497 Q HA 0.117 4.457 4.340 0.000 0.000 0.206 497 Q C -0.018 176.154 176.000 0.287 0.000 0.919 497 Q CA 0.781 56.655 55.803 0.119 0.000 0.923 497 Q CB 0.127 28.849 28.738 -0.027 0.000 1.048 497 Q HN 0.736 nan 8.270 nan 0.000 0.515 498 H N -0.258 118.928 119.070 0.193 0.000 2.797 498 H HA 0.237 4.793 4.556 0.000 0.000 0.362 498 H C -0.627 174.785 175.328 0.141 0.000 1.183 498 H CA -1.366 54.767 56.048 0.142 0.000 1.197 498 H CB 1.274 31.114 29.762 0.130 0.000 1.835 498 H HN -0.078 nan 8.280 nan 0.000 0.567 499 D N 1.745 122.274 120.400 0.216 0.000 2.449 499 D HA 0.090 4.730 4.640 0.000 0.000 0.236 499 D C -0.121 176.222 176.300 0.073 0.000 1.149 499 D CA 0.249 54.313 54.000 0.107 0.000 0.878 499 D CB 0.972 41.797 40.800 0.041 0.000 1.198 499 D HN 0.248 nan 8.370 nan 0.000 0.446 500 V N -1.082 118.816 119.914 -0.028 0.000 2.919 500 V HA 0.525 4.645 4.120 0.000 0.000 0.316 500 V C -0.414 175.601 176.094 -0.131 0.000 1.077 500 V CA -1.020 61.208 62.300 -0.119 0.000 0.977 500 V CB 2.281 33.898 31.823 -0.344 0.000 1.039 500 V HN 0.287 nan 8.190 nan 0.000 0.441 501 D N 2.212 122.552 120.400 -0.101 0.000 2.392 501 D HA 0.408 5.048 4.640 0.000 0.000 0.228 501 D C 0.250 176.493 176.300 -0.094 0.000 1.074 501 D CA -0.285 53.657 54.000 -0.098 0.000 0.838 501 D CB 1.332 42.079 40.800 -0.089 0.000 1.067 501 D HN 0.642 nan 8.370 nan 0.000 0.511 502 L N 3.268 124.435 121.223 -0.093 0.000 2.741 502 L HA 0.078 4.418 4.340 0.000 0.000 0.237 502 L C 2.004 178.869 176.870 -0.008 0.000 1.178 502 L CA 0.097 54.960 54.840 0.039 0.000 0.973 502 L CB -0.034 42.029 42.059 0.006 0.000 1.255 502 L HN 0.451 nan 8.230 nan 0.000 0.498 503 T N -3.142 111.329 114.554 -0.138 0.000 2.962 503 T HA -0.086 4.264 4.350 0.000 0.000 0.270 503 T C 1.848 176.380 174.700 -0.280 0.000 1.088 503 T CA 0.891 62.911 62.100 -0.132 0.000 1.127 503 T CB -0.006 68.799 68.868 -0.106 0.000 0.883 503 T HN 0.298 nan 8.240 nan 0.000 0.493 504 A N 0.461 122.938 122.820 -0.570 0.000 2.216 504 A HA 0.295 4.615 4.320 0.000 0.000 0.214 504 A C 1.212 178.420 177.584 -0.626 0.000 1.160 504 A CA 0.387 52.027 52.037 -0.662 0.000 0.725 504 A CB -0.840 17.696 19.000 -0.773 0.000 0.784 504 A HN 0.577 nan 8.150 nan 0.000 0.472 505 F N -0.631 119.259 119.950 -0.100 0.000 2.661 505 F HA 0.107 4.634 4.527 0.000 0.000 0.306 505 F C 2.185 177.595 175.800 -0.650 0.000 1.094 505 F CA 0.425 58.285 58.000 -0.233 0.000 1.254 505 F CB -0.916 38.045 39.000 -0.063 0.000 1.040 505 F HN 0.211 nan 8.300 nan 0.000 0.562 506 T N -2.633 111.640 114.554 -0.469 0.000 3.025 506 T HA -0.140 4.210 4.350 0.000 0.000 0.270 506 T C 2.136 176.558 174.700 -0.463 0.000 1.126 506 T CA 1.535 63.262 62.100 -0.621 0.000 1.105 506 T CB -0.498 68.221 68.868 -0.248 0.000 0.884 506 T HN 0.324 nan 8.240 nan 0.000 0.522 507 K N 0.608 120.821 120.400 -0.311 0.000 2.097 507 K HA 0.206 4.526 4.320 0.000 0.000 0.206 507 K C 1.414 177.880 176.600 -0.224 0.000 1.049 507 K CA 1.161 57.325 56.287 -0.204 0.000 0.933 507 K CB -0.473 31.951 32.500 -0.126 0.000 0.717 507 K HN 0.654 nan 8.250 nan 0.000 0.442 508 S N -1.734 113.781 115.700 -0.307 0.000 2.482 508 S HA 0.426 4.896 4.470 0.000 0.000 0.295 508 S C 0.030 174.452 174.600 -0.297 0.000 1.038 508 S CA -0.677 57.364 58.200 -0.265 0.000 0.968 508 S CB -0.459 62.654 63.200 -0.145 0.000 1.182 508 S HN 0.203 nan 8.310 nan 0.000 0.441 509 F N 3.289 123.175 119.950 -0.107 0.000 2.095 509 F HA 0.044 4.571 4.527 0.000 0.000 0.298 509 F C 2.582 178.137 175.800 -0.410 0.000 1.104 509 F CA 1.777 59.669 58.000 -0.180 0.000 1.232 509 F CB -0.286 38.632 39.000 -0.137 0.000 0.987 509 F HN 0.620 nan 8.300 nan 0.000 0.475 510 R N 0.503 120.827 120.500 -0.293 0.000 2.073 510 R HA -0.218 4.122 4.340 0.000 0.000 0.234 510 R C 2.267 178.292 176.300 -0.458 0.000 1.134 510 R CA 1.997 57.705 56.100 -0.653 0.000 0.952 510 R CB -0.384 29.719 30.300 -0.328 0.000 0.850 510 R HN 0.436 nan 8.270 nan 0.000 0.433 511 E N -0.226 119.834 120.200 -0.233 0.000 2.158 511 E HA -0.150 4.200 4.350 0.000 0.000 0.191 511 E C 1.517 178.028 176.600 -0.147 0.000 0.982 511 E CA 0.905 57.219 56.400 -0.144 0.000 0.823 511 E CB 0.195 29.841 29.700 -0.090 0.000 0.766 511 E HN 0.347 nan 8.360 nan 0.000 0.468 512 E N 0.503 120.604 120.200 -0.165 0.000 2.072 512 E HA -0.113 4.237 4.350 0.000 0.000 0.190 512 E C 2.293 178.729 176.600 -0.274 0.000 0.982 512 E CA 0.779 57.093 56.400 -0.143 0.000 0.803 512 E CB 0.006 29.691 29.700 -0.025 0.000 0.755 512 E HN 0.399 nan 8.360 nan 0.000 0.453 513 L N -0.056 120.963 121.223 -0.339 0.000 2.127 513 L HA 0.012 4.352 4.340 0.000 0.000 0.203 513 L C 0.694 177.501 176.870 -0.104 0.000 1.080 513 L CA 0.229 54.888 54.840 -0.302 0.000 0.768 513 L CB -0.072 41.878 42.059 -0.182 0.000 0.924 513 L HN -0.028 nan 8.230 nan 0.000 0.444 514 F N 1.486 121.206 119.950 -0.384 0.000 2.509 514 F HA 0.348 4.875 4.527 0.000 0.000 0.350 514 F C 1.341 176.579 175.800 -0.936 0.000 1.220 514 F CA -0.313 57.230 58.000 -0.762 0.000 1.151 514 F CB -0.684 38.034 39.000 -0.469 0.000 1.379 514 F HN 0.203 nan 8.300 nan 0.000 0.610 515 G N 2.200 110.467 108.800 -0.889 0.000 2.157 515 G HA2 -0.332 3.628 3.960 0.000 0.000 0.248 515 G HA3 -0.332 3.628 3.960 0.000 0.000 0.248 515 G C 1.125 175.920 174.900 -0.175 0.000 0.979 515 G CA 0.599 45.436 45.100 -0.439 0.000 0.650 515 G HN 0.590 nan 8.290 nan 0.000 0.529 516 K N -0.878 119.414 120.400 -0.179 0.000 2.363 516 K HA 0.417 4.737 4.320 0.000 0.000 0.215 516 K C 2.116 178.645 176.600 -0.118 0.000 1.179 516 K CA 0.220 56.442 56.287 -0.108 0.000 0.856 516 K CB 0.000 32.446 32.500 -0.090 0.000 1.371 516 K HN 0.077 nan 8.250 nan 0.000 0.455 517 I N 1.887 122.340 120.570 -0.194 0.000 2.406 517 I HA 0.010 4.180 4.170 0.000 0.000 0.249 517 I C 0.620 176.546 176.117 -0.319 0.000 1.122 517 I CA 0.814 61.949 61.300 -0.275 0.000 1.431 517 I CB 0.237 37.950 38.000 -0.479 0.000 1.087 517 I HN -0.058 nan 8.210 nan 0.000 0.424 518 V N 3.261 123.023 119.914 -0.254 0.000 2.409 518 V HA 0.419 4.539 4.120 0.000 0.000 0.291 518 V C -0.166 175.890 176.094 -0.063 0.000 1.020 518 V CA -0.433 61.753 62.300 -0.189 0.000 0.848 518 V CB 2.261 34.026 31.823 -0.097 0.000 0.990 518 V HN -0.008 nan 8.190 nan 0.000 0.430 519 I N 4.994 125.517 120.570 -0.079 0.000 2.439 519 I HA 0.448 4.618 4.170 0.000 0.000 0.285 519 I C -1.030 175.066 176.117 -0.036 0.000 1.021 519 I CA -0.274 61.065 61.300 0.066 0.000 1.091 519 I CB 1.741 39.758 38.000 0.029 0.000 1.242 519 I HN 0.394 nan 8.210 nan 0.000 0.439 520 F N 5.559 125.533 119.950 0.039 0.000 2.404 520 F HA 0.475 5.002 4.527 0.000 0.000 0.358 520 F C 0.803 176.545 175.800 -0.097 0.000 1.120 520 F CA -0.355 57.589 58.000 -0.094 0.000 1.144 520 F CB 0.817 39.626 39.000 -0.318 0.000 1.133 520 F HN 0.302 nan 8.300 nan 0.000 0.495 521 R N 0.730 121.357 120.500 0.211 0.000 2.643 521 R HA 0.276 4.616 4.340 0.000 0.000 0.272 521 R C 1.155 177.693 176.300 0.397 0.000 0.995 521 R CA -0.204 56.034 56.100 0.229 0.000 1.032 521 R CB 1.422 31.821 30.300 0.165 0.000 1.126 521 R HN 0.718 nan 8.270 nan 0.000 0.505 522 S N -0.371 115.556 115.700 0.377 0.000 2.474 522 S HA -0.154 4.316 4.470 0.000 0.000 0.235 522 S C 1.606 176.335 174.600 0.215 0.000 0.997 522 S CA 1.149 59.551 58.200 0.336 0.000 0.949 522 S CB -0.212 63.139 63.200 0.252 0.000 0.766 522 S HN 0.686 nan 8.310 nan 0.000 0.517 523 S N 1.254 117.071 115.700 0.194 0.000 2.660 523 S HA 0.108 4.579 4.470 0.000 0.000 0.228 523 S C 0.336 175.044 174.600 0.180 0.000 0.966 523 S CA -0.055 58.239 58.200 0.157 0.000 0.940 523 S CB -0.654 62.624 63.200 0.130 0.000 0.773 523 S HN 0.374 nan 8.310 nan 0.000 0.535 524 K N 0.859 121.395 120.400 0.226 0.000 3.117 524 K HA -0.125 4.196 4.320 0.000 0.000 0.269 524 K C 0.186 176.950 176.600 0.274 0.000 1.098 524 K CA 1.350 57.789 56.287 0.254 0.000 0.785 524 K CB -3.222 29.411 32.500 0.221 0.000 1.242 524 K HN 0.883 nan 8.250 nan 0.000 0.491 525 T N -4.008 110.691 114.554 0.240 0.000 2.907 525 T HA 0.779 5.129 4.350 0.000 0.000 0.290 525 T C -0.306 174.452 174.700 0.097 0.000 1.066 525 T CA -0.680 61.530 62.100 0.185 0.000 1.012 525 T CB 2.919 71.871 68.868 0.140 0.000 1.184 525 T HN 0.089 nan 8.240 nan 0.000 0.522 526 V N 0.205 120.110 119.914 -0.015 0.000 2.760 526 V HA 0.614 4.734 4.120 0.000 0.000 0.309 526 V C -1.573 174.437 176.094 -0.141 0.000 1.077 526 V CA -0.604 61.530 62.300 -0.277 0.000 0.910 526 V CB 1.933 33.336 31.823 -0.699 0.000 1.008 526 V HN 1.052 nan 8.190 nan 0.000 0.424 527 E N 4.285 124.384 120.200 -0.168 0.000 2.248 527 E HA 0.666 5.016 4.350 0.000 0.000 0.267 527 E C -1.636 174.868 176.600 -0.160 0.000 0.877 527 E CA -0.739 55.621 56.400 -0.067 0.000 0.759 527 E CB 2.770 32.460 29.700 -0.017 0.000 1.182 527 E HN 0.473 nan 8.360 nan 0.000 0.418 528 V N 3.146 122.969 119.914 -0.152 0.000 2.540 528 V HA 0.186 4.306 4.120 0.000 0.000 0.302 528 V C -1.057 174.956 176.094 -0.135 0.000 1.035 528 V CA -0.751 61.325 62.300 -0.373 0.000 0.873 528 V CB 0.552 31.858 31.823 -0.862 0.000 0.992 528 V HN 0.745 nan 8.190 nan 0.000 0.428 529 Y N 4.857 125.125 120.300 -0.053 0.000 3.018 529 Y HA -0.145 4.405 4.550 0.000 0.000 0.181 529 Y C -1.477 174.441 175.900 0.030 0.000 1.542 529 Y CA 0.232 58.342 58.100 0.016 0.000 0.975 529 Y CB -1.706 36.787 38.460 0.054 0.000 1.379 529 Y HN 0.594 nan 8.280 nan 0.000 0.423 530 P HA -0.129 nan 4.420 nan 0.000 0.222 530 P C 0.464 177.823 177.300 0.098 0.000 1.147 530 P CA 1.480 64.633 63.100 0.089 0.000 0.790 530 P CB 0.397 32.125 31.700 0.047 0.000 0.780 531 D N 0.437 120.905 120.400 0.114 0.000 2.347 531 D HA 0.019 4.659 4.640 0.000 0.000 0.235 531 D C 1.219 177.579 176.300 0.100 0.000 1.149 531 D CA -0.265 53.792 54.000 0.095 0.000 0.850 531 D CB 0.606 41.457 40.800 0.085 0.000 1.061 531 D HN -0.166 nan 8.370 nan 0.000 0.487 532 E N 2.795 123.038 120.200 0.072 0.000 2.147 532 E HA -0.228 4.122 4.350 0.000 0.000 0.199 532 E C 1.604 178.212 176.600 0.013 0.000 1.005 532 E CA 1.183 57.611 56.400 0.046 0.000 0.810 532 E CB -0.142 29.578 29.700 0.034 0.000 0.736 532 E HN 0.639 nan 8.360 nan 0.000 0.460 533 A N 1.010 123.841 122.820 0.018 0.000 2.067 533 A HA -0.122 4.198 4.320 0.000 0.000 0.219 533 A C 2.298 179.878 177.584 -0.005 0.000 1.158 533 A CA 1.932 53.969 52.037 0.000 0.000 0.661 533 A CB -0.657 18.349 19.000 0.009 0.000 0.801 533 A HN 0.369 nan 8.150 nan 0.000 0.452 534 T N -2.985 111.587 114.554 0.030 0.000 3.100 534 T HA 0.127 4.477 4.350 0.000 0.000 0.253 534 T C 0.721 175.335 174.700 -0.143 0.000 1.118 534 T CA 0.328 62.456 62.100 0.047 0.000 1.058 534 T CB -0.256 68.743 68.868 0.219 0.000 0.953 534 T HN 0.344 nan 8.240 nan 0.000 0.515 535 K N 3.590 123.859 120.400 -0.218 0.000 2.310 535 K HA 0.293 4.613 4.320 0.000 0.000 0.290 535 K C -2.035 174.326 176.600 -0.398 0.000 1.077 535 K CA -1.865 54.122 56.287 -0.501 0.000 0.922 535 K CB 0.600 32.989 32.500 -0.185 0.000 1.057 535 K HN 0.243 nan 8.250 nan 0.000 0.479 539 G N 4.347 113.306 108.800 0.264 0.000 2.241 539 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 539 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 539 G C 0.069 175.143 174.900 0.290 0.000 0.998 539 G CA 0.209 45.485 45.100 0.293 0.000 0.621 539 G HN 0.660 nan 8.290 nan 0.000 0.519 540 H N 0.094 119.209 119.070 0.075 0.000 2.496 540 H HA 0.589 5.145 4.556 0.000 0.000 0.342 540 H C 1.259 176.624 175.328 0.061 0.000 1.170 540 H CA 0.899 56.969 56.048 0.037 0.000 1.274 540 H CB 0.977 30.732 29.762 -0.010 0.000 1.538 540 H HN 1.194 nan 8.280 nan 0.000 0.542 541 G N 0.376 109.256 108.800 0.133 0.000 2.611 541 G HA2 -0.321 3.639 3.960 0.000 0.000 0.301 541 G HA3 -0.321 3.639 3.960 0.000 0.000 0.301 541 G C 0.643 175.645 174.900 0.170 0.000 1.233 541 G CA 0.608 45.801 45.100 0.155 0.000 0.993 541 G HN 0.590 nan 8.290 nan 0.000 0.553 542 L N 1.191 122.611 121.223 0.327 0.000 2.607 542 L HA 0.252 4.592 4.340 0.000 0.000 0.228 542 L C 1.297 178.396 176.870 0.381 0.000 1.123 542 L CA 0.129 55.034 54.840 0.108 0.000 0.890 542 L CB -0.045 41.962 42.059 -0.087 0.000 1.103 542 L HN 0.398 nan 8.230 nan 0.000 0.468 543 N N 1.549 120.532 118.700 0.471 0.000 3.254 543 N HA 0.130 4.870 4.740 0.000 0.000 0.308 543 N C -0.665 175.119 175.510 0.456 0.000 1.281 543 N CA 0.042 53.419 53.050 0.546 0.000 1.212 543 N CB -0.033 38.669 38.487 0.359 0.000 1.478 543 N HN 0.105 nan 8.380 nan 0.000 0.548 544 V N -1.090 119.133 119.914 0.516 0.000 3.102 544 V HA 0.795 4.915 4.120 0.000 0.000 0.312 544 V C -2.750 173.520 176.094 0.292 0.000 1.135 544 V CA -2.535 59.973 62.300 0.346 0.000 1.022 544 V CB 1.984 33.990 31.823 0.306 0.000 1.056 544 V HN -0.007 nan 8.190 nan 0.000 0.436 545 P HA 0.544 nan 4.420 nan 0.000 0.269 545 P C -0.733 176.540 177.300 -0.045 0.000 1.209 545 P CA 0.419 63.454 63.100 -0.108 0.000 0.776 545 P CB 0.803 32.347 31.700 -0.260 0.000 0.876 546 A N 3.006 125.738 122.820 -0.146 0.000 2.574 546 A HA 0.618 4.938 4.320 0.000 0.000 0.297 546 A C -1.289 176.115 177.584 -0.300 0.000 1.062 546 A CA -0.521 51.371 52.037 -0.241 0.000 0.686 546 A CB 1.114 19.912 19.000 -0.337 0.000 1.285 546 A HN 0.322 nan 8.150 nan 0.000 0.403 547 I N 2.409 122.791 120.570 -0.313 0.000 2.331 547 I HA 0.396 4.566 4.170 0.000 0.000 0.292 547 I C -0.426 175.410 176.117 -0.467 0.000 0.998 547 I CA -0.123 60.965 61.300 -0.354 0.000 1.267 547 I CB 0.796 38.651 38.000 -0.242 0.000 1.386 547 I HN 0.477 nan 8.210 nan 0.000 0.476 548 I N 5.272 125.408 120.570 -0.723 0.000 2.433 548 I HA 0.311 4.481 4.170 0.000 0.000 0.292 548 I C 0.053 175.693 176.117 -0.795 0.000 1.001 548 I CA -0.370 60.448 61.300 -0.802 0.000 1.119 548 I CB 2.224 39.552 38.000 -1.121 0.000 1.289 548 I HN 0.439 nan 8.210 nan 0.000 0.438 549 T N 6.964 121.282 114.554 -0.394 0.000 2.779 549 T HA 0.605 4.955 4.350 0.000 0.000 0.280 549 T C -0.345 174.333 174.700 -0.038 0.000 0.987 549 T CA -0.425 61.547 62.100 -0.214 0.000 0.966 549 T CB 0.998 69.802 68.868 -0.106 0.000 0.933 549 T HN 0.265 nan 8.240 nan 0.000 0.442 550 L N 3.220 124.500 121.223 0.094 0.000 2.329 550 L HA 0.527 4.867 4.340 0.000 0.000 0.279 550 L C 0.282 177.290 176.870 0.230 0.000 1.014 550 L CA -0.857 54.129 54.840 0.243 0.000 0.814 550 L CB 1.879 44.162 42.059 0.374 0.000 1.257 550 L HN 0.583 nan 8.230 nan 0.000 0.424 551 E N 2.512 122.811 120.200 0.165 0.000 2.227 551 E HA 0.302 4.652 4.350 0.000 0.000 0.268 551 E C -0.433 176.209 176.600 0.070 0.000 0.990 551 E CA -0.733 55.719 56.400 0.088 0.000 0.856 551 E CB 0.799 30.515 29.700 0.026 0.000 1.159 551 E HN 0.501 nan 8.360 nan 0.000 0.401 552 N N -0.314 118.381 118.700 -0.008 0.000 2.735 552 N HA -0.154 4.587 4.740 0.000 0.000 0.248 552 N C -1.053 174.396 175.510 -0.100 0.000 1.083 552 N CA 0.428 53.449 53.050 -0.049 0.000 0.703 552 N CB -1.466 37.088 38.487 0.110 0.000 1.005 552 N HN 0.129 nan 8.380 nan 0.000 0.550 553 V N 1.329 121.167 119.914 -0.126 0.000 2.406 553 V HA 0.422 4.542 4.120 0.000 0.000 0.272 553 V C 0.066 176.080 176.094 -0.132 0.000 1.043 553 V CA -0.059 62.286 62.300 0.076 0.000 0.915 553 V CB 0.437 32.493 31.823 0.388 0.000 0.988 553 V HN 0.141 nan 8.190 nan 0.000 0.466 554 Y N 4.790 125.128 120.300 0.063 0.000 2.588 554 Y HA 0.562 5.112 4.550 0.000 0.000 0.343 554 Y C -2.313 172.982 175.900 -1.007 0.000 1.065 554 Y CA -2.685 55.223 58.100 -0.320 0.000 1.038 554 Y CB 1.946 40.326 38.460 -0.134 0.000 1.297 554 Y HN 0.417 nan 8.280 nan 0.000 0.467 555 P HA 0.174 nan 4.420 nan 0.000 0.269 555 P C -0.907 176.100 177.300 -0.488 0.000 1.215 555 P CA -0.195 62.208 63.100 -1.163 0.000 0.780 555 P CB 0.710 31.802 31.700 -1.014 0.000 0.898 556 V N -0.874 118.858 119.914 -0.302 0.000 2.483 556 V HA 0.399 4.519 4.120 0.000 0.000 0.295 556 V C 0.374 176.382 176.094 -0.145 0.000 1.035 556 V CA -0.942 61.258 62.300 -0.166 0.000 0.896 556 V CB 1.427 33.197 31.823 -0.089 0.000 0.986 556 V HN 0.559 nan 8.190 nan 0.000 0.447 561 K N -0.158 120.228 120.400 -0.023 0.000 3.445 561 K HA -0.103 4.217 4.320 0.000 0.000 0.316 561 K C 0.650 177.238 176.600 -0.020 0.000 1.278 561 K CA 2.994 59.270 56.287 -0.019 0.000 0.976 561 K CB -2.965 29.532 32.500 -0.005 0.000 1.238 561 K HN 1.920 nan 8.250 nan 0.000 0.430 562 K N 1.376 121.760 120.400 -0.027 0.000 2.258 562 K HA 0.570 4.890 4.320 0.000 0.000 0.264 562 K C -1.216 175.352 176.600 -0.053 0.000 1.007 562 K CA -0.917 55.352 56.287 -0.030 0.000 0.941 562 K CB -0.189 32.291 32.500 -0.034 0.000 0.966 562 K HN 0.490 nan 8.250 nan 0.000 0.480 566 D N 1.712 122.156 120.400 0.073 0.000 2.365 566 D HA 0.141 4.781 4.640 0.000 0.000 0.237 566 D C 1.296 177.723 176.300 0.211 0.000 1.190 566 D CA 0.772 54.829 54.000 0.096 0.000 0.867 566 D CB 1.474 42.308 40.800 0.057 0.000 1.050 566 D HN 0.332 nan 8.370 nan 0.000 0.491 567 T N -0.583 113.995 114.554 0.040 0.000 3.148 567 T HA -0.089 4.261 4.350 0.000 0.000 0.253 567 T C 1.641 176.377 174.700 0.060 0.000 1.134 567 T CA 0.774 62.780 62.100 -0.157 0.000 1.051 567 T CB -0.347 68.234 68.868 -0.479 0.000 0.959 567 T HN 0.390 nan 8.240 nan 0.000 0.525 568 T N -0.555 114.063 114.554 0.105 0.000 3.023 568 T HA 0.088 4.438 4.350 0.000 0.000 0.266 568 T C 1.108 175.916 174.700 0.179 0.000 1.093 568 T CA 0.109 62.274 62.100 0.108 0.000 1.129 568 T CB -0.289 68.620 68.868 0.067 0.000 0.899 568 T HN 0.122 nan 8.240 nan 0.000 0.491 569 K N 1.576 122.114 120.400 0.230 0.000 2.480 569 K HA 0.231 4.551 4.320 0.000 0.000 0.241 569 K C 0.014 176.840 176.600 0.377 0.000 1.261 569 K CA -0.406 56.026 56.287 0.240 0.000 1.193 569 K CB -0.521 32.081 32.500 0.170 0.000 1.598 569 K HN 0.271 nan 8.250 nan 0.000 0.278 570 F N 1.590 121.629 119.950 0.149 0.000 2.259 570 F HA -0.119 4.408 4.527 0.000 0.000 0.298 570 F C 2.002 177.909 175.800 0.180 0.000 1.088 570 F CA 0.707 58.806 58.000 0.165 0.000 1.358 570 F CB 0.007 39.064 39.000 0.095 0.000 1.040 570 F HN 0.411 nan 8.300 nan 0.000 0.505 571 A N -0.153 122.779 122.820 0.187 0.000 1.902 571 A HA -0.165 4.155 4.320 0.000 0.000 0.217 571 A C 2.183 179.773 177.584 0.011 0.000 1.181 571 A CA 1.717 53.794 52.037 0.066 0.000 0.623 571 A CB -0.600 18.442 19.000 0.070 0.000 0.818 571 A HN 0.333 nan 8.150 nan 0.000 0.443 572 E N -0.830 119.383 120.200 0.021 0.000 2.150 572 E HA -0.134 4.216 4.350 0.000 0.000 0.193 572 E C 1.664 178.187 176.600 -0.128 0.000 0.985 572 E CA 0.831 57.187 56.400 -0.074 0.000 0.814 572 E CB -0.395 29.225 29.700 -0.133 0.000 0.752 572 E HN 0.708 nan 8.360 nan 0.000 0.466 573 F N 1.753 121.652 119.950 -0.085 0.000 2.186 573 F HA -0.136 4.391 4.527 0.000 0.000 0.299 573 F C 2.572 178.304 175.800 -0.113 0.000 1.090 573 F CA 1.170 59.129 58.000 -0.067 0.000 1.307 573 F CB -0.152 38.769 39.000 -0.132 0.000 1.019 573 F HN 0.020 nan 8.300 nan 0.000 0.489 574 Q N -0.462 119.284 119.800 -0.091 0.000 2.119 574 Q HA -0.146 4.194 4.340 0.000 0.000 0.201 574 Q C 2.380 178.335 176.000 -0.074 0.000 0.972 574 Q CA 1.559 57.287 55.803 -0.125 0.000 0.847 574 Q CB -0.426 28.214 28.738 -0.163 0.000 0.903 574 Q HN 0.265 nan 8.270 nan 0.000 0.433 575 V N 0.569 120.449 119.914 -0.056 0.000 2.295 575 V HA -0.252 3.868 4.120 0.000 0.000 0.246 575 V C 1.925 177.979 176.094 -0.068 0.000 1.049 575 V CA 1.812 64.076 62.300 -0.061 0.000 1.024 575 V CB -0.598 31.195 31.823 -0.051 0.000 0.648 575 V HN 0.314 nan 8.190 nan 0.000 0.447 576 F N 1.638 121.444 119.950 -0.240 0.000 2.134 576 F HA -0.212 4.315 4.527 0.000 0.000 0.299 576 F C 2.188 177.763 175.800 -0.375 0.000 1.097 576 F CA 2.139 59.942 58.000 -0.329 0.000 1.264 576 F CB -0.551 38.211 39.000 -0.398 0.000 1.001 576 F HN 0.329 nan 8.300 nan 0.000 0.479 577 D N -0.502 119.745 120.400 -0.256 0.000 2.149 577 D HA -0.185 4.455 4.640 0.000 0.000 0.198 577 D C 2.304 178.382 176.300 -0.371 0.000 0.990 577 D CA 1.417 55.231 54.000 -0.309 0.000 0.839 577 D CB -0.079 40.726 40.800 0.008 0.000 0.948 577 D HN 0.237 nan 8.370 nan 0.000 0.460 578 R N -0.470 119.862 120.500 -0.279 0.000 2.092 578 R HA -0.078 4.262 4.340 0.000 0.000 0.231 578 R C 2.646 178.761 176.300 -0.309 0.000 1.119 578 R CA 1.668 57.604 56.100 -0.272 0.000 0.970 578 R CB -0.312 29.881 30.300 -0.179 0.000 0.864 578 R HN 0.187 nan 8.270 nan 0.000 0.440 579 K N 1.440 121.633 120.400 -0.345 0.000 2.026 579 K HA -0.093 4.227 4.320 0.000 0.000 0.208 579 K C 2.013 178.341 176.600 -0.452 0.000 1.048 579 K CA 1.471 57.539 56.287 -0.365 0.000 0.929 579 K CB -1.075 31.201 32.500 -0.373 0.000 0.713 579 K HN 0.129 nan 8.250 nan 0.000 0.439 580 L N -0.029 120.797 121.223 -0.663 0.000 2.012 580 L HA -0.210 4.130 4.340 0.000 0.000 0.210 580 L C 3.001 179.723 176.870 -0.246 0.000 1.073 580 L CA 1.701 56.181 54.840 -0.599 0.000 0.748 580 L CB -0.400 41.161 42.059 -0.831 0.000 0.891 580 L HN 0.383 nan 8.230 nan 0.000 0.431 581 R N 0.069 120.300 120.500 -0.449 0.000 2.152 581 R HA -0.084 4.256 4.340 0.000 0.000 0.232 581 R C 1.480 177.646 176.300 -0.224 0.000 1.117 581 R CA 0.979 56.773 56.100 -0.510 0.000 0.981 581 R CB -0.282 29.604 30.300 -0.690 0.000 0.870 581 R HN 0.493 nan 8.270 nan 0.000 0.451 588 Y N 4.047 124.444 120.300 0.162 0.000 2.717 588 Y HA 0.166 4.716 4.550 0.000 0.000 0.330 588 Y C 0.671 176.674 175.900 0.173 0.000 1.217 588 Y CA 0.926 59.168 58.100 0.237 0.000 1.506 588 Y CB 0.412 38.974 38.460 0.170 0.000 1.268 588 Y HN 0.658 nan 8.280 nan 0.000 0.561 589 I N 2.785 123.252 120.570 -0.173 0.000 3.366 589 I HA 0.066 4.236 4.170 0.000 0.000 0.267 589 I C 0.167 176.043 176.117 -0.401 0.000 1.149 589 I CA 0.569 61.771 61.300 -0.163 0.000 1.436 589 I CB 0.282 38.219 38.000 -0.105 0.000 1.379 589 I HN 0.636 nan 8.210 nan 0.000 0.460 590 S N -1.077 114.252 115.700 -0.618 0.000 2.611 590 S HA 0.520 4.990 4.470 0.000 0.000 0.268 590 S C -1.532 172.972 174.600 -0.159 0.000 1.156 590 S CA -0.601 57.336 58.200 -0.438 0.000 0.817 590 S CB 2.377 65.526 63.200 -0.085 0.000 1.122 590 S HN 0.135 nan 8.310 nan 0.000 0.466 591 Y N 1.471 121.773 120.300 0.004 0.000 2.323 591 Y HA 0.567 5.117 4.550 0.000 0.000 0.322 591 Y C -1.603 174.397 175.900 0.167 0.000 1.133 591 Y CA -0.660 57.537 58.100 0.161 0.000 1.093 591 Y CB 1.412 40.016 38.460 0.240 0.000 1.203 591 Y HN 0.912 nan 8.280 nan 0.000 0.427 592 N N 8.365 126.789 118.700 -0.459 0.000 2.469 592 N HA 0.368 5.109 4.740 0.000 0.000 0.253 592 N C -2.215 172.869 175.510 -0.711 0.000 0.970 592 N CA -2.478 50.359 53.050 -0.354 0.000 0.940 592 N CB 2.191 40.623 38.487 -0.093 0.000 1.128 592 N HN 0.395 nan 8.380 nan 0.000 0.503 593 P HA -0.028 nan 4.420 nan 0.000 0.223 593 P C -0.148 176.798 177.300 -0.590 0.000 1.151 593 P CA 0.818 63.525 63.100 -0.656 0.000 0.787 593 P CB -0.068 31.105 31.700 -0.878 0.000 0.788 594 F N 0.475 120.335 119.950 -0.149 0.000 2.515 594 F HA 0.500 5.027 4.527 0.000 0.000 0.353 594 F C 1.727 177.516 175.800 -0.019 0.000 1.213 594 F CA 0.579 58.547 58.000 -0.054 0.000 1.194 594 F CB -0.115 38.850 39.000 -0.058 0.000 1.488 594 F HN 0.069 nan 8.300 nan 0.000 0.619 595 G N 0.573 109.475 108.800 0.169 0.000 2.231 595 G HA2 -0.060 3.900 3.960 0.000 0.000 0.206 595 G HA3 -0.060 3.900 3.960 0.000 0.000 0.206 595 G C 0.845 175.715 174.900 -0.050 0.000 0.996 595 G CA -0.225 44.947 45.100 0.119 0.000 0.645 595 G HN 1.334 nan 8.290 nan 0.000 0.498 596 G N -0.091 108.551 108.800 -0.264 0.000 2.338 596 G HA2 -0.005 3.955 3.960 0.000 0.000 0.296 596 G HA3 -0.005 3.955 3.960 0.000 0.000 0.296 596 G C 0.153 174.988 174.900 -0.108 0.000 1.040 596 G CA 1.043 45.855 45.100 -0.480 0.000 1.004 596 G HN 1.557 nan 8.290 nan 0.000 0.509 597 T N 0.434 114.910 114.554 -0.130 0.000 2.747 597 T HA 0.348 4.698 4.350 0.000 0.000 0.301 597 T C -0.270 174.579 174.700 0.247 0.000 0.952 597 T CA -0.216 61.917 62.100 0.055 0.000 0.983 597 T CB 0.788 69.656 68.868 0.000 0.000 0.930 597 T HN 0.445 nan 8.240 nan 0.000 0.494 598 W N 4.543 125.973 121.300 0.217 0.000 2.314 598 W HA 0.481 5.142 4.660 0.000 0.000 0.310 598 W C -0.677 175.974 176.519 0.221 0.000 1.075 598 W CA -0.958 56.576 57.345 0.315 0.000 1.253 598 W CB 0.425 30.105 29.460 0.367 0.000 1.238 598 W HN 0.383 nan 8.180 nan 0.000 0.440 599 T N 8.280 122.912 114.554 0.130 0.000 2.797 599 T HA 0.690 5.040 4.350 0.000 0.000 0.279 599 T C -0.956 173.638 174.700 -0.178 0.000 0.991 599 T CA -0.156 61.840 62.100 -0.174 0.000 0.979 599 T CB 0.700 69.486 68.868 -0.137 0.000 0.943 599 T HN 0.249 nan 8.240 nan 0.000 0.444 600 F N -0.242 119.451 119.950 -0.427 0.000 2.711 600 F HA 0.789 5.316 4.527 0.000 0.000 0.313 600 F C -1.043 174.588 175.800 -0.283 0.000 1.141 600 F CA -1.513 56.277 58.000 -0.350 0.000 0.941 600 F CB 1.697 40.402 39.000 -0.491 0.000 1.349 600 F HN 0.376 nan 8.300 nan 0.000 0.464 601 K N 1.964 122.349 120.400 -0.025 0.000 2.270 601 K HA 0.752 5.073 4.320 0.000 0.000 0.255 601 K C -1.543 175.018 176.600 -0.065 0.000 0.936 601 K CA -0.880 55.335 56.287 -0.121 0.000 0.809 601 K CB 2.182 34.633 32.500 -0.082 0.000 1.131 601 K HN 0.877 nan 8.250 nan 0.000 0.427 602 V N 0.939 120.733 119.914 -0.201 0.000 2.815 602 V HA 0.464 4.584 4.120 0.000 0.000 0.314 602 V C -0.094 175.805 176.094 -0.326 0.000 1.064 602 V CA -0.776 61.342 62.300 -0.304 0.000 0.952 602 V CB 1.859 33.379 31.823 -0.505 0.000 1.020 602 V HN 0.822 nan 8.190 nan 0.000 0.439 603 N N 1.055 119.565 118.700 -0.317 0.000 2.325 603 N HA 0.173 4.913 4.740 0.000 0.000 0.182 603 N C 0.022 175.490 175.510 -0.070 0.000 1.088 603 N CA 1.011 53.974 53.050 -0.145 0.000 0.879 603 N CB -0.182 38.313 38.487 0.014 0.000 0.983 603 N HN 1.091 nan 8.380 nan 0.000 0.471 604 H N -4.111 114.824 119.070 -0.226 0.000 2.887 604 H HA 0.323 4.879 4.556 0.000 0.000 0.290 604 H C -1.443 173.658 175.328 -0.379 0.000 1.429 604 H CA -0.839 55.135 56.048 -0.123 0.000 1.137 604 H CB -0.140 29.624 29.762 0.003 0.000 1.824 604 H HN -0.217 nan 8.280 nan 0.000 0.520 605 F N 0.143 120.273 119.950 0.300 0.000 2.835 605 F HA 0.289 4.816 4.527 0.000 0.000 0.342 605 F C 0.024 176.001 175.800 0.293 0.000 1.202 605 F CA -0.514 57.624 58.000 0.231 0.000 1.240 605 F CB 0.733 39.879 39.000 0.243 0.000 1.005 605 F HN 0.323 nan 8.300 nan 0.000 0.507 606 E N 0.939 121.474 120.200 0.558 0.000 2.390 606 E HA 0.458 4.808 4.350 0.000 0.000 0.261 606 E C 0.875 177.619 176.600 0.240 0.000 1.076 606 E CA 0.591 57.169 56.400 0.297 0.000 0.905 606 E CB 0.866 30.616 29.700 0.084 0.000 0.984 606 E HN 0.459 nan 8.360 nan 0.000 0.427 607 G N 0.000 108.891 108.800 0.152 0.000 5.446 607 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 607 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 607 G CA 0.000 45.171 45.100 0.118 0.000 0.502 607 G HN 0.000 nan 8.290 nan 0.000 0.925