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_A DATA FIRST_RESID 459 DATA SEQUENCE FGYWCSPSPE QLERLSLKQL AAVSNFVIGR RGYGCITFQH DVDLTAFTKS DATA SEQUENCE FREELFGKIV IFRSSKTVEV YPDEATKPXI GHGLNVPAII TLENVYPVXX DATA SEQUENCE XXXXPXKDTT KFAEFQVFDR KLRSXREXNY ISYNPFGGTW TFKVNHFE 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 459 F HA 0.000 nan 4.527 nan 0.000 0.279 459 F C 0.000 175.833 175.800 0.055 0.000 0.967 459 F CA 0.000 58.095 58.000 0.158 0.000 1.383 459 F CB 0.000 39.112 39.000 0.187 0.000 1.145 460 G N -0.434 108.442 108.800 0.127 0.000 2.225 460 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.254 460 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.254 460 G C 0.189 175.050 174.900 -0.065 0.000 0.988 460 G CA -0.066 45.043 45.100 0.016 0.000 0.625 460 G HN 0.354 nan 8.290 nan 0.000 0.527 461 Y N 1.038 121.243 120.300 -0.158 0.000 2.497 461 Y HA 0.485 5.035 4.550 -0.000 0.000 0.334 461 Y C 1.174 176.694 175.900 -0.632 0.000 1.199 461 Y CA 0.657 58.410 58.100 -0.578 0.000 1.425 461 Y CB 0.385 38.235 38.460 -1.016 0.000 1.291 461 Y HN 0.447 nan 8.280 nan 0.000 0.562 462 W N 2.363 123.286 121.300 -0.628 0.000 3.074 462 W HA 0.619 5.279 4.660 -0.000 0.000 0.332 462 W C -1.899 174.591 176.519 -0.049 0.000 1.253 462 W CA -1.911 55.271 57.345 -0.272 0.000 1.180 462 W CB 0.696 30.078 29.460 -0.130 0.000 1.445 462 W HN 0.832 nan 8.180 nan 0.000 0.573 463 C N 0.165 119.689 119.300 0.373 0.000 3.288 463 C HA 0.855 5.315 4.460 -0.000 0.000 0.318 463 C C -0.755 174.408 174.990 0.288 0.000 1.356 463 C CA -0.722 58.362 59.018 0.110 0.000 1.359 463 C CB 1.430 29.279 27.740 0.182 0.000 1.688 463 C HN 0.902 nan 8.230 nan 0.000 0.467 464 S N 1.551 117.321 115.700 0.116 0.000 2.614 464 S HA 0.798 5.268 4.470 -0.000 0.000 0.288 464 S C -3.051 171.678 174.600 0.215 0.000 1.137 464 S CA -0.599 57.721 58.200 0.201 0.000 0.992 464 S CB 1.407 64.752 63.200 0.242 0.000 1.026 464 S HN 0.739 nan 8.310 nan 0.000 0.486 465 P HA 0.092 nan 4.420 nan 0.000 0.267 465 P C -0.291 177.120 177.300 0.184 0.000 1.201 465 P CA -0.055 63.146 63.100 0.168 0.000 0.775 465 P CB 0.346 32.102 31.700 0.094 0.000 0.854 466 S N 2.751 118.543 115.700 0.154 0.000 2.600 466 S HA 0.186 4.656 4.470 -0.000 0.000 0.265 466 S C -1.654 173.009 174.600 0.106 0.000 1.325 466 S CA -0.767 57.542 58.200 0.181 0.000 1.002 466 S CB -0.242 63.056 63.200 0.163 0.000 0.921 466 S HN 0.255 nan 8.310 nan 0.000 0.554 467 P HA -0.108 nan 4.420 nan 0.000 0.216 467 P C 0.982 178.335 177.300 0.089 0.000 1.153 467 P CA 1.395 64.535 63.100 0.067 0.000 0.858 467 P CB -0.019 31.724 31.700 0.072 0.000 0.789 468 E N -0.872 119.386 120.200 0.096 0.000 2.152 468 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 468 E C 2.107 178.744 176.600 0.062 0.000 0.983 468 E CA 0.944 57.398 56.400 0.090 0.000 0.818 468 E CB -0.649 29.101 29.700 0.083 0.000 0.758 468 E HN 0.401 nan 8.360 nan 0.000 0.467 469 Q N -0.056 119.769 119.800 0.043 0.000 2.123 469 Q HA -0.011 4.328 4.340 -0.000 0.000 0.199 469 Q C 2.086 178.066 176.000 -0.034 0.000 0.966 469 Q CA 0.761 56.575 55.803 0.018 0.000 0.845 469 Q CB -0.050 28.706 28.738 0.030 0.000 0.907 469 Q HN 0.285 nan 8.270 nan 0.000 0.439 470 L N 0.716 121.859 121.223 -0.133 0.000 2.131 470 L HA -0.188 4.151 4.340 -0.000 0.000 0.210 470 L C 1.923 178.716 176.870 -0.129 0.000 1.092 470 L CA 1.022 55.652 54.840 -0.350 0.000 0.759 470 L CB -0.286 41.166 42.059 -1.011 0.000 0.903 470 L HN 0.247 nan 8.230 nan 0.000 0.435 471 E N -0.004 120.249 120.200 0.089 0.000 2.273 471 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 471 E C 2.042 178.709 176.600 0.111 0.000 1.002 471 E CA 0.823 57.352 56.400 0.215 0.000 0.828 471 E CB 0.031 29.841 29.700 0.183 0.000 0.747 471 E HN 0.447 nan 8.360 nan 0.000 0.491 472 R N -0.065 120.469 120.500 0.056 0.000 2.276 472 R HA 0.129 4.469 4.340 -0.000 0.000 0.196 472 R C 0.377 176.695 176.300 0.030 0.000 0.961 472 R CA 0.067 56.190 56.100 0.039 0.000 1.024 472 R CB 0.163 30.479 30.300 0.026 0.000 0.940 472 R HN 0.107 nan 8.270 nan 0.000 0.480 473 L N 1.890 123.128 121.223 0.025 0.000 2.371 473 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 473 L C 0.891 177.779 176.870 0.029 0.000 1.124 473 L CA -0.437 54.411 54.840 0.012 0.000 0.816 473 L CB 1.240 43.288 42.059 -0.018 0.000 1.129 473 L HN 0.115 nan 8.230 nan 0.000 0.448 474 S N 2.200 117.909 115.700 0.015 0.000 2.589 474 S HA 0.163 4.633 4.470 -0.000 0.000 0.265 474 S C 1.191 175.798 174.600 0.012 0.000 1.342 474 S CA -0.654 57.554 58.200 0.013 0.000 1.005 474 S CB 0.768 63.970 63.200 0.003 0.000 0.909 474 S HN 0.591 nan 8.310 nan 0.000 0.555 475 L N 1.260 122.486 121.223 0.005 0.000 2.079 475 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 475 L C 3.231 180.090 176.870 -0.019 0.000 1.081 475 L CA 2.152 56.988 54.840 -0.007 0.000 0.752 475 L CB -1.286 40.760 42.059 -0.021 0.000 0.896 475 L HN 0.995 nan 8.230 nan 0.000 0.433 476 K N -0.167 120.222 120.400 -0.018 0.000 2.057 476 K HA -0.216 4.103 4.320 -0.000 0.000 0.207 476 K C 1.862 178.449 176.600 -0.022 0.000 1.049 476 K CA 1.685 57.958 56.287 -0.022 0.000 0.931 476 K CB -0.808 31.682 32.500 -0.018 0.000 0.714 476 K HN 0.485 nan 8.250 nan 0.000 0.440 477 Q N -0.397 119.393 119.800 -0.016 0.000 2.119 477 Q HA 0.137 4.477 4.340 -0.000 0.000 0.201 477 Q C 2.253 178.234 176.000 -0.032 0.000 0.972 477 Q CA 1.075 56.866 55.803 -0.019 0.000 0.847 477 Q CB -0.120 28.610 28.738 -0.013 0.000 0.903 477 Q HN 0.491 nan 8.270 nan 0.000 0.433 478 L N 0.146 121.351 121.223 -0.030 0.000 2.265 478 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 478 L C 2.112 178.946 176.870 -0.060 0.000 1.117 478 L CA 0.570 55.385 54.840 -0.042 0.000 0.782 478 L CB -0.299 41.767 42.059 0.011 0.000 0.914 478 L HN 0.222 nan 8.230 nan 0.000 0.441 479 A N -0.551 122.237 122.820 -0.053 0.000 2.167 479 A HA 0.267 4.587 4.320 -0.000 0.000 0.214 479 A C 1.254 178.809 177.584 -0.049 0.000 1.151 479 A CA 1.032 53.033 52.037 -0.061 0.000 0.735 479 A CB -0.179 18.785 19.000 -0.060 0.000 0.802 479 A HN 0.306 nan 8.150 nan 0.000 0.467 480 A N -0.032 122.763 122.820 -0.042 0.000 3.409 480 A HA 0.534 4.854 4.320 -0.000 0.000 0.282 480 A C -0.539 177.031 177.584 -0.023 0.000 1.064 480 A CA -0.278 51.746 52.037 -0.022 0.000 0.889 480 A CB 0.212 19.208 19.000 -0.007 0.000 1.251 480 A HN 0.166 nan 8.150 nan 0.000 0.538 481 V N 1.606 121.487 119.914 -0.055 0.000 2.427 481 V HA 0.256 4.376 4.120 -0.000 0.000 0.268 481 V C 0.777 176.889 176.094 0.030 0.000 1.046 481 V CA 0.060 62.330 62.300 -0.050 0.000 0.970 481 V CB 1.086 32.811 31.823 -0.162 0.000 1.001 481 V HN 0.684 nan 8.190 nan 0.000 0.476 482 S N 4.645 120.383 115.700 0.063 0.000 2.584 482 S HA 0.278 4.748 4.470 -0.000 0.000 0.273 482 S C 0.768 175.459 174.600 0.152 0.000 1.311 482 S CA -0.439 57.824 58.200 0.105 0.000 1.034 482 S CB 0.313 63.559 63.200 0.078 0.000 0.939 482 S HN 0.929 nan 8.310 nan 0.000 0.513 483 N N 0.540 119.345 118.700 0.175 0.000 2.754 483 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 483 N C -0.868 174.786 175.510 0.239 0.000 1.093 483 N CA 0.453 53.610 53.050 0.179 0.000 0.699 483 N CB -1.654 36.911 38.487 0.129 0.000 1.016 483 N HN 0.521 nan 8.380 nan 0.000 0.552 484 F N 0.784 120.817 119.950 0.138 0.000 2.456 484 F HA 0.433 4.960 4.527 -0.000 0.000 0.358 484 F C 0.352 176.309 175.800 0.262 0.000 1.095 484 F CA -0.507 57.584 58.000 0.152 0.000 1.216 484 F CB 0.776 39.809 39.000 0.056 0.000 1.125 484 F HN -0.112 nan 8.300 nan 0.000 0.549 485 V N 7.975 127.584 119.914 -0.508 0.000 2.709 485 V HA 0.520 4.640 4.120 -0.000 0.000 0.308 485 V C -0.833 174.731 176.094 -0.883 0.000 1.062 485 V CA -0.983 61.029 62.300 -0.479 0.000 0.901 485 V CB 1.962 33.668 31.823 -0.194 0.000 1.003 485 V HN 0.724 nan 8.190 nan 0.000 0.425 486 I N 2.493 122.607 120.570 -0.760 0.000 2.571 486 I HA 0.861 5.031 4.170 -0.000 0.000 0.289 486 I C -0.034 175.638 176.117 -0.742 0.000 1.115 486 I CA 0.132 60.992 61.300 -0.734 0.000 1.045 486 I CB 1.844 39.676 38.000 -0.281 0.000 1.238 486 I HN 0.794 nan 8.210 nan 0.000 0.424 487 G N 5.830 113.846 108.800 -1.306 0.000 2.866 487 G HA2 0.630 4.590 3.960 -0.000 0.000 0.289 487 G HA3 0.630 4.590 3.960 -0.000 0.000 0.289 487 G C -1.868 172.384 174.900 -1.080 0.000 1.396 487 G CA -0.880 43.543 45.100 -1.128 0.000 0.848 487 G HN 0.631 nan 8.290 nan 0.000 0.515 488 R N 0.287 120.119 120.500 -1.113 0.000 2.514 488 R HA 0.357 4.697 4.340 -0.000 0.000 0.296 488 R C -0.324 175.816 176.300 -0.266 0.000 1.012 488 R CA -0.719 54.904 56.100 -0.796 0.000 0.897 488 R CB 1.278 30.822 30.300 -1.260 0.000 1.184 488 R HN 0.549 nan 8.270 nan 0.000 0.440 489 R N 1.772 122.270 120.500 -0.003 0.000 2.502 489 R HA 0.078 4.418 4.340 -0.000 0.000 0.292 489 R C 0.848 177.195 176.300 0.080 0.000 0.998 489 R CA 1.563 57.688 56.100 0.042 0.000 1.056 489 R CB 0.470 30.772 30.300 0.003 0.000 0.939 489 R HN 1.032 nan 8.270 nan 0.000 0.411 490 G N 1.728 110.518 108.800 -0.017 0.000 2.195 490 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.246 490 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.246 490 G C 0.228 174.927 174.900 -0.335 0.000 0.984 490 G CA 0.194 45.202 45.100 -0.154 0.000 0.633 490 G HN 0.687 nan 8.290 nan 0.000 0.525 491 Y N -0.420 119.784 120.300 -0.159 0.000 2.736 491 Y HA 0.498 5.048 4.550 -0.000 0.000 0.272 491 Y C 1.748 177.553 175.900 -0.158 0.000 1.118 491 Y CA 1.106 59.127 58.100 -0.133 0.000 1.248 491 Y CB 0.933 39.272 38.460 -0.200 0.000 1.437 491 Y HN 0.918 nan 8.280 nan 0.000 0.481 492 G N -0.736 107.901 108.800 -0.272 0.000 2.351 492 G HA2 0.365 4.324 3.960 -0.000 0.000 0.279 492 G HA3 0.365 4.324 3.960 -0.000 0.000 0.279 492 G C -1.826 172.793 174.900 -0.468 0.000 1.297 492 G CA -0.513 44.455 45.100 -0.222 0.000 0.886 492 G HN 0.603 nan 8.290 nan 0.000 0.493 493 C N -1.399 117.820 119.300 -0.136 0.000 3.302 493 C HA 0.808 5.268 4.460 -0.000 0.000 0.347 493 C C -0.924 174.025 174.990 -0.068 0.000 1.218 493 C CA -1.112 57.822 59.018 -0.140 0.000 1.234 493 C CB 0.597 28.262 27.740 -0.124 0.000 1.551 493 C HN 0.977 nan 8.230 nan 0.000 0.501 494 I N 1.897 122.370 120.570 -0.162 0.000 2.418 494 I HA 0.480 4.650 4.170 -0.000 0.000 0.287 494 I C -0.178 175.681 176.117 -0.431 0.000 1.008 494 I CA -0.028 61.073 61.300 -0.332 0.000 1.104 494 I CB 2.282 40.029 38.000 -0.421 0.000 1.264 494 I HN 0.794 nan 8.210 nan 0.000 0.438 495 T N 6.299 120.615 114.554 -0.396 0.000 2.821 495 T HA 0.452 4.801 4.350 -0.000 0.000 0.307 495 T C -0.245 174.294 174.700 -0.269 0.000 1.034 495 T CA -0.367 61.581 62.100 -0.253 0.000 0.953 495 T CB 0.070 68.855 68.868 -0.139 0.000 0.968 495 T HN 0.080 nan 8.240 nan 0.000 0.462 496 F N 2.459 122.417 119.950 0.013 0.000 2.529 496 F HA 0.161 4.688 4.527 -0.000 0.000 0.365 496 F C 1.874 177.697 175.800 0.039 0.000 1.102 496 F CA -0.228 57.813 58.000 0.069 0.000 1.271 496 F CB 0.823 39.927 39.000 0.173 0.000 1.120 496 F HN 0.424 nan 8.300 nan 0.000 0.579 497 Q N 1.571 121.452 119.800 0.135 0.000 2.354 497 Q HA 0.097 4.436 4.340 -0.000 0.000 0.203 497 Q C 0.013 176.110 176.000 0.162 0.000 0.933 497 Q CA 0.889 56.711 55.803 0.031 0.000 0.901 497 Q CB 0.050 28.687 28.738 -0.169 0.000 1.007 497 Q HN 0.745 nan 8.270 nan 0.000 0.495 498 H N -0.322 118.868 119.070 0.200 0.000 2.797 498 H HA 0.239 4.795 4.556 -0.000 0.000 0.362 498 H C -0.656 174.763 175.328 0.152 0.000 1.183 498 H CA -1.392 54.747 56.048 0.151 0.000 1.197 498 H CB 1.201 31.046 29.762 0.138 0.000 1.835 498 H HN -0.094 nan 8.280 nan 0.000 0.567 499 D N 1.734 122.278 120.400 0.240 0.000 2.472 499 D HA 0.100 4.740 4.640 -0.000 0.000 0.237 499 D C -0.185 176.169 176.300 0.091 0.000 1.141 499 D CA 0.246 54.323 54.000 0.129 0.000 0.875 499 D CB 0.867 41.711 40.800 0.074 0.000 1.192 499 D HN 0.258 nan 8.370 nan 0.000 0.450 500 V N -0.996 118.913 119.914 -0.008 0.000 2.815 500 V HA 0.525 4.645 4.120 -0.000 0.000 0.314 500 V C -0.423 175.605 176.094 -0.110 0.000 1.064 500 V CA -1.032 61.205 62.300 -0.106 0.000 0.952 500 V CB 2.277 33.894 31.823 -0.342 0.000 1.020 500 V HN 0.283 nan 8.190 nan 0.000 0.439 501 D N 2.525 122.879 120.400 -0.076 0.000 2.373 501 D HA 0.430 5.070 4.640 -0.000 0.000 0.227 501 D C 0.249 176.500 176.300 -0.082 0.000 1.091 501 D CA -0.293 53.659 54.000 -0.080 0.000 0.840 501 D CB 1.379 42.138 40.800 -0.068 0.000 1.060 501 D HN 0.641 nan 8.370 nan 0.000 0.502 502 L N 3.140 124.313 121.223 -0.084 0.000 2.769 502 L HA 0.079 4.419 4.340 -0.000 0.000 0.240 502 L C 2.108 178.964 176.870 -0.024 0.000 1.163 502 L CA 0.081 54.953 54.840 0.052 0.000 0.962 502 L CB -0.001 42.071 42.059 0.022 0.000 1.258 502 L HN 0.454 nan 8.230 nan 0.000 0.513 503 T N -2.484 111.990 114.554 -0.133 0.000 2.849 503 T HA -0.187 4.163 4.350 -0.000 0.000 0.270 503 T C 1.878 176.408 174.700 -0.284 0.000 1.066 503 T CA 1.117 63.132 62.100 -0.141 0.000 1.130 503 T CB -0.122 68.669 68.868 -0.129 0.000 0.864 503 T HN 0.324 nan 8.240 nan 0.000 0.481 504 A N 0.518 122.998 122.820 -0.567 0.000 2.172 504 A HA 0.272 4.592 4.320 -0.000 0.000 0.216 504 A C 1.213 178.401 177.584 -0.660 0.000 1.154 504 A CA 0.482 52.103 52.037 -0.694 0.000 0.701 504 A CB -0.778 17.701 19.000 -0.867 0.000 0.789 504 A HN 0.601 nan 8.150 nan 0.000 0.465 505 F N -0.569 119.342 119.950 -0.066 0.000 2.698 505 F HA 0.126 4.653 4.527 -0.000 0.000 0.304 505 F C 2.093 177.564 175.800 -0.548 0.000 1.108 505 F CA 0.266 58.163 58.000 -0.173 0.000 1.263 505 F CB -0.916 38.078 39.000 -0.009 0.000 1.013 505 F HN 0.193 nan 8.300 nan 0.000 0.532 506 T N -2.449 111.872 114.554 -0.388 0.000 2.881 506 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 506 T C 2.322 176.704 174.700 -0.530 0.000 1.068 506 T CA 1.664 63.406 62.100 -0.596 0.000 1.131 506 T CB -0.508 68.215 68.868 -0.242 0.000 0.871 506 T HN 0.305 nan 8.240 nan 0.000 0.479 507 K N 1.035 121.239 120.400 -0.326 0.000 2.015 507 K HA -0.031 4.289 4.320 -0.000 0.000 0.220 507 K C 1.627 178.067 176.600 -0.266 0.000 1.055 507 K CA 1.867 58.017 56.287 -0.228 0.000 0.951 507 K CB -1.169 31.244 32.500 -0.144 0.000 0.725 507 K HN 0.690 nan 8.250 nan 0.000 0.449 508 S N -1.493 114.017 115.700 -0.316 0.000 2.545 508 S HA 0.511 4.981 4.470 -0.000 0.000 0.259 508 S C 0.290 174.722 174.600 -0.280 0.000 1.092 508 S CA -0.639 57.398 58.200 -0.272 0.000 1.054 508 S CB -0.121 62.992 63.200 -0.145 0.000 1.146 508 S HN 0.254 nan 8.310 nan 0.000 0.447 509 F N 3.147 123.032 119.950 -0.109 0.000 2.091 509 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 509 F C 2.584 178.134 175.800 -0.416 0.000 1.103 509 F CA 1.705 59.591 58.000 -0.189 0.000 1.228 509 F CB -0.346 38.567 39.000 -0.144 0.000 0.984 509 F HN 0.559 nan 8.300 nan 0.000 0.477 510 R N 0.240 120.580 120.500 -0.266 0.000 2.083 510 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 510 R C 2.484 178.554 176.300 -0.383 0.000 1.137 510 R CA 2.061 57.825 56.100 -0.560 0.000 0.951 510 R CB -0.479 29.686 30.300 -0.224 0.000 0.851 510 R HN 0.412 nan 8.270 nan 0.000 0.434 511 E N 0.508 120.586 120.200 -0.203 0.000 2.170 511 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 511 E C 1.744 178.253 176.600 -0.150 0.000 0.981 511 E CA 0.869 57.188 56.400 -0.136 0.000 0.830 511 E CB -0.229 29.418 29.700 -0.089 0.000 0.775 511 E HN 0.369 nan 8.360 nan 0.000 0.470 512 E N -0.001 120.100 120.200 -0.165 0.000 2.046 512 E HA 0.016 4.366 4.350 -0.000 0.000 0.190 512 E C 2.312 178.749 176.600 -0.271 0.000 0.982 512 E CA 0.855 57.165 56.400 -0.149 0.000 0.800 512 E CB -0.004 29.673 29.700 -0.037 0.000 0.756 512 E HN 0.532 nan 8.360 nan 0.000 0.449 513 L N -0.147 120.866 121.223 -0.349 0.000 2.102 513 L HA -0.006 4.333 4.340 -0.000 0.000 0.202 513 L C 0.687 177.489 176.870 -0.114 0.000 1.076 513 L CA 0.223 54.870 54.840 -0.321 0.000 0.761 513 L CB -0.085 41.816 42.059 -0.264 0.000 0.921 513 L HN -0.020 nan 8.230 nan 0.000 0.444 514 F N 1.448 121.184 119.950 -0.356 0.000 2.600 514 F HA 0.335 4.862 4.527 -0.000 0.000 0.345 514 F C 1.316 176.535 175.800 -0.968 0.000 1.271 514 F CA -0.169 57.401 58.000 -0.718 0.000 1.138 514 F CB -0.824 37.927 39.000 -0.416 0.000 1.449 514 F HN 0.202 nan 8.300 nan 0.000 0.645 515 G N 0.469 108.776 108.800 -0.822 0.000 2.176 515 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.232 515 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.232 515 G C 0.928 175.683 174.900 -0.241 0.000 0.986 515 G CA 0.469 45.265 45.100 -0.507 0.000 0.643 515 G HN 0.820 nan 8.290 nan 0.000 0.522 516 K N -0.011 120.259 120.400 -0.217 0.000 2.324 516 K HA 0.703 5.023 4.320 -0.000 0.000 0.222 516 K C 2.112 178.632 176.600 -0.135 0.000 1.107 516 K CA 1.031 57.234 56.287 -0.140 0.000 0.873 516 K CB -0.446 31.983 32.500 -0.118 0.000 1.270 516 K HN 0.256 nan 8.250 nan 0.000 0.456 517 I N 1.501 121.956 120.570 -0.193 0.000 2.353 517 I HA 0.040 4.210 4.170 -0.000 0.000 0.248 517 I C 0.392 176.322 176.117 -0.312 0.000 1.119 517 I CA 1.091 62.238 61.300 -0.255 0.000 1.417 517 I CB 0.215 37.959 38.000 -0.427 0.000 1.078 517 I HN 0.022 nan 8.210 nan 0.000 0.421 518 V N 3.334 123.095 119.914 -0.256 0.000 2.409 518 V HA 0.412 4.532 4.120 -0.000 0.000 0.291 518 V C -0.151 175.883 176.094 -0.099 0.000 1.020 518 V CA -0.398 61.773 62.300 -0.215 0.000 0.848 518 V CB 2.267 34.015 31.823 -0.125 0.000 0.990 518 V HN 0.000 nan 8.190 nan 0.000 0.430 519 I N 5.212 125.698 120.570 -0.139 0.000 2.411 519 I HA 0.437 4.607 4.170 -0.000 0.000 0.284 519 I C -1.018 175.034 176.117 -0.109 0.000 1.012 519 I CA -0.259 61.037 61.300 -0.006 0.000 1.119 519 I CB 1.572 39.554 38.000 -0.029 0.000 1.261 519 I HN 0.405 nan 8.210 nan 0.000 0.448 520 F N 5.119 125.096 119.950 0.046 0.000 2.404 520 F HA 0.583 5.109 4.527 -0.000 0.000 0.358 520 F C 0.961 176.678 175.800 -0.138 0.000 1.120 520 F CA -0.220 57.727 58.000 -0.089 0.000 1.144 520 F CB 0.763 39.600 39.000 -0.273 0.000 1.133 520 F HN 0.556 nan 8.300 nan 0.000 0.495 521 R N 0.455 121.064 120.500 0.181 0.000 2.643 521 R HA 0.523 4.863 4.340 -0.000 0.000 0.272 521 R C 0.972 177.487 176.300 0.359 0.000 0.995 521 R CA -0.118 56.093 56.100 0.184 0.000 1.032 521 R CB 0.232 30.614 30.300 0.137 0.000 1.126 521 R HN 0.732 nan 8.270 nan 0.000 0.505 522 S N -0.262 115.645 115.700 0.345 0.000 2.447 522 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 522 S C 1.772 176.508 174.600 0.226 0.000 1.006 522 S CA 1.335 59.743 58.200 0.347 0.000 0.957 522 S CB -0.250 63.109 63.200 0.265 0.000 0.773 522 S HN 1.220 nan 8.310 nan 0.000 0.507 523 S N 1.359 117.174 115.700 0.191 0.000 2.653 523 S HA 0.021 4.491 4.470 -0.000 0.000 0.233 523 S C 0.311 175.020 174.600 0.181 0.000 0.970 523 S CA 0.045 58.339 58.200 0.157 0.000 0.947 523 S CB -0.679 62.598 63.200 0.128 0.000 0.771 523 S HN 0.335 nan 8.310 nan 0.000 0.538 524 K N 0.804 121.341 120.400 0.227 0.000 3.117 524 K HA -0.125 4.195 4.320 -0.000 0.000 0.269 524 K C 0.200 176.967 176.600 0.279 0.000 1.098 524 K CA 1.350 57.789 56.287 0.254 0.000 0.785 524 K CB -3.254 29.377 32.500 0.219 0.000 1.242 524 K HN 0.894 nan 8.250 nan 0.000 0.491 525 T N -4.126 110.579 114.554 0.252 0.000 2.864 525 T HA 0.781 5.131 4.350 -0.000 0.000 0.289 525 T C -0.389 174.391 174.700 0.132 0.000 1.082 525 T CA -0.581 61.642 62.100 0.205 0.000 1.009 525 T CB 2.921 71.881 68.868 0.154 0.000 1.234 525 T HN 0.163 nan 8.240 nan 0.000 0.526 526 V N 0.980 120.908 119.914 0.022 0.000 2.760 526 V HA 0.661 4.781 4.120 -0.000 0.000 0.309 526 V C -1.676 174.342 176.094 -0.127 0.000 1.077 526 V CA -0.730 61.424 62.300 -0.244 0.000 0.910 526 V CB 1.858 33.289 31.823 -0.654 0.000 1.008 526 V HN 1.143 nan 8.190 nan 0.000 0.424 527 E N 5.231 125.330 120.200 -0.169 0.000 2.238 527 E HA 0.775 5.125 4.350 -0.000 0.000 0.267 527 E C -1.616 174.864 176.600 -0.200 0.000 0.887 527 E CA -0.960 55.391 56.400 -0.083 0.000 0.769 527 E CB 2.688 32.383 29.700 -0.009 0.000 1.187 527 E HN 0.390 nan 8.360 nan 0.000 0.416 528 V N 2.858 122.648 119.914 -0.206 0.000 2.487 528 V HA 0.191 4.311 4.120 -0.000 0.000 0.298 528 V C -1.133 174.868 176.094 -0.156 0.000 1.028 528 V CA -0.806 61.233 62.300 -0.435 0.000 0.860 528 V CB 0.218 31.439 31.823 -1.004 0.000 0.991 528 V HN 0.758 nan 8.190 nan 0.000 0.427 529 Y N 4.903 125.162 120.300 -0.068 0.000 3.018 529 Y HA -0.133 4.417 4.550 -0.000 0.000 0.181 529 Y C -1.464 174.443 175.900 0.013 0.000 1.542 529 Y CA 0.269 58.371 58.100 0.003 0.000 0.975 529 Y CB -1.681 36.806 38.460 0.044 0.000 1.379 529 Y HN 0.608 nan 8.280 nan 0.000 0.423 530 P HA -0.077 nan 4.420 nan 0.000 0.226 530 P C 0.368 177.717 177.300 0.081 0.000 1.153 530 P CA 1.252 64.398 63.100 0.077 0.000 0.777 530 P CB 0.443 32.160 31.700 0.029 0.000 0.794 531 D N 0.201 120.659 120.400 0.097 0.000 2.359 531 D HA 0.245 4.885 4.640 -0.000 0.000 0.230 531 D C 1.350 177.695 176.300 0.076 0.000 1.118 531 D CA -0.048 53.997 54.000 0.074 0.000 0.844 531 D CB 0.848 41.688 40.800 0.066 0.000 1.059 531 D HN 0.002 nan 8.370 nan 0.000 0.493 532 E N 2.995 123.226 120.200 0.051 0.000 2.267 532 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 532 E C 1.823 178.424 176.600 0.002 0.000 0.998 532 E CA 1.481 57.899 56.400 0.030 0.000 0.830 532 E CB -0.547 29.167 29.700 0.023 0.000 0.751 532 E HN 0.641 nan 8.360 nan 0.000 0.491 533 A N 0.854 123.678 122.820 0.008 0.000 2.067 533 A HA -0.011 4.308 4.320 -0.000 0.000 0.219 533 A C 2.646 180.219 177.584 -0.018 0.000 1.158 533 A CA 2.203 54.236 52.037 -0.007 0.000 0.661 533 A CB -0.608 18.392 19.000 0.001 0.000 0.801 533 A HN 0.701 nan 8.150 nan 0.000 0.452 534 T N -3.026 111.532 114.554 0.007 0.000 3.129 534 T HA 0.151 4.500 4.350 -0.000 0.000 0.251 534 T C 0.648 175.242 174.700 -0.178 0.000 1.117 534 T CA 0.268 62.379 62.100 0.018 0.000 1.034 534 T CB -0.241 68.739 68.868 0.188 0.000 0.968 534 T HN 0.327 nan 8.240 nan 0.000 0.526 535 K N 3.367 123.613 120.400 -0.258 0.000 2.267 535 K HA 0.362 4.682 4.320 -0.000 0.000 0.282 535 K C -2.142 174.207 176.600 -0.419 0.000 1.078 535 K CA -1.950 53.996 56.287 -0.567 0.000 0.903 535 K CB 0.780 33.139 32.500 -0.235 0.000 1.111 535 K HN 0.213 nan 8.250 nan 0.000 0.475 539 G N 3.425 112.241 108.800 0.026 0.000 2.194 539 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.236 539 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.236 539 G C -0.160 174.801 174.900 0.102 0.000 0.987 539 G CA 0.048 45.164 45.100 0.027 0.000 0.635 539 G HN 0.729 nan 8.290 nan 0.000 0.520 540 H N -0.714 118.405 119.070 0.081 0.000 2.731 540 H HA 0.517 5.073 4.556 -0.000 0.000 0.368 540 H C 1.073 176.447 175.328 0.076 0.000 1.168 540 H CA -0.527 55.548 56.048 0.045 0.000 1.181 540 H CB 1.678 31.436 29.762 -0.006 0.000 1.743 540 H HN 1.047 nan 8.280 nan 0.000 0.547 541 G N 0.623 109.531 108.800 0.181 0.000 2.596 541 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.295 541 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.295 541 G C 0.523 175.544 174.900 0.202 0.000 1.240 541 G CA 0.506 45.714 45.100 0.180 0.000 0.985 541 G HN 0.545 nan 8.290 nan 0.000 0.555 542 L N 1.141 122.568 121.223 0.341 0.000 2.611 542 L HA 0.233 4.573 4.340 -0.000 0.000 0.229 542 L C 1.273 178.409 176.870 0.442 0.000 1.137 542 L CA 0.129 55.048 54.840 0.133 0.000 0.901 542 L CB -0.119 41.897 42.059 -0.072 0.000 1.098 542 L HN 0.391 nan 8.230 nan 0.000 0.456 543 N N 1.434 120.449 118.700 0.524 0.000 3.245 543 N HA 0.187 4.926 4.740 -0.000 0.000 0.296 543 N C -0.710 175.074 175.510 0.457 0.000 1.254 543 N CA 0.010 53.401 53.050 0.567 0.000 1.190 543 N CB 0.044 38.749 38.487 0.364 0.000 1.460 543 N HN 0.091 nan 8.380 nan 0.000 0.538 544 V N -1.347 118.887 119.914 0.533 0.000 3.181 544 V HA 0.785 4.905 4.120 -0.000 0.000 0.308 544 V C -2.770 173.502 176.094 0.296 0.000 1.214 544 V CA -2.546 59.981 62.300 0.379 0.000 1.053 544 V CB 1.728 33.763 31.823 0.353 0.000 1.069 544 V HN -0.024 nan 8.190 nan 0.000 0.441 545 P HA 0.555 nan 4.420 nan 0.000 0.268 545 P C -0.602 176.665 177.300 -0.054 0.000 1.205 545 P CA 0.523 63.555 63.100 -0.113 0.000 0.771 545 P CB 0.755 32.280 31.700 -0.292 0.000 0.858 546 A N 2.914 125.634 122.820 -0.167 0.000 2.606 546 A HA 0.680 5.000 4.320 -0.000 0.000 0.293 546 A C -1.258 176.141 177.584 -0.308 0.000 1.082 546 A CA -0.610 51.282 52.037 -0.243 0.000 0.685 546 A CB 0.974 19.752 19.000 -0.370 0.000 1.284 546 A HN 0.402 nan 8.150 nan 0.000 0.408 547 I N 1.452 121.832 120.570 -0.317 0.000 2.377 547 I HA 0.455 4.624 4.170 -0.000 0.000 0.293 547 I C -0.778 175.070 176.117 -0.449 0.000 0.987 547 I CA -0.337 60.751 61.300 -0.352 0.000 1.185 547 I CB 1.398 39.254 38.000 -0.239 0.000 1.341 547 I HN 0.459 nan 8.210 nan 0.000 0.455 548 I N 5.014 125.168 120.570 -0.693 0.000 2.465 548 I HA 0.347 4.516 4.170 -0.000 0.000 0.291 548 I C -0.433 175.228 176.117 -0.760 0.000 1.014 548 I CA -0.391 60.450 61.300 -0.765 0.000 1.093 548 I CB 2.272 39.627 38.000 -1.074 0.000 1.267 548 I HN 0.438 nan 8.210 nan 0.000 0.431 549 T N 6.884 121.215 114.554 -0.372 0.000 2.779 549 T HA 0.603 4.953 4.350 -0.000 0.000 0.280 549 T C -0.381 174.301 174.700 -0.031 0.000 0.987 549 T CA -0.427 61.554 62.100 -0.198 0.000 0.966 549 T CB 1.061 69.868 68.868 -0.100 0.000 0.933 549 T HN 0.262 nan 8.240 nan 0.000 0.442 550 L N 3.168 124.447 121.223 0.093 0.000 2.329 550 L HA 0.524 4.864 4.340 -0.000 0.000 0.279 550 L C 0.341 177.341 176.870 0.217 0.000 1.014 550 L CA -0.860 54.121 54.840 0.235 0.000 0.814 550 L CB 1.888 44.172 42.059 0.376 0.000 1.257 550 L HN 0.574 nan 8.230 nan 0.000 0.424 551 E N 2.435 122.721 120.200 0.143 0.000 2.250 551 E HA 0.272 4.622 4.350 -0.000 0.000 0.269 551 E C -0.427 176.202 176.600 0.050 0.000 1.018 551 E CA -0.704 55.736 56.400 0.068 0.000 0.873 551 E CB 0.705 30.405 29.700 0.001 0.000 1.134 551 E HN 0.492 nan 8.360 nan 0.000 0.403 552 N N -0.191 118.490 118.700 -0.031 0.000 2.740 552 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 552 N C -1.250 174.177 175.510 -0.137 0.000 1.062 552 N CA 0.437 53.440 53.050 -0.078 0.000 0.704 552 N CB -1.410 37.128 38.487 0.085 0.000 0.968 552 N HN 0.112 nan 8.380 nan 0.000 0.547 553 V N 1.517 121.310 119.914 -0.201 0.000 2.350 553 V HA 0.450 4.570 4.120 -0.000 0.000 0.276 553 V C -0.058 175.965 176.094 -0.119 0.000 1.028 553 V CA -0.285 62.036 62.300 0.034 0.000 0.860 553 V CB 0.552 32.576 31.823 0.334 0.000 0.990 553 V HN 0.152 nan 8.190 nan 0.000 0.453 554 Y N 4.997 125.324 120.300 0.046 0.000 2.581 554 Y HA 0.608 5.158 4.550 -0.000 0.000 0.345 554 Y C -2.195 173.099 175.900 -1.010 0.000 1.036 554 Y CA -2.672 55.257 58.100 -0.284 0.000 1.042 554 Y CB 1.862 40.253 38.460 -0.115 0.000 1.289 554 Y HN 0.428 nan 8.280 nan 0.000 0.471 555 P HA 0.152 nan 4.420 nan 0.000 0.271 555 P C -0.389 176.574 177.300 -0.561 0.000 1.233 555 P CA -0.312 62.007 63.100 -1.303 0.000 0.789 555 P CB 0.547 31.609 31.700 -1.064 0.000 0.951 566 D N 1.509 121.931 120.400 0.036 0.000 2.411 566 D HA 0.161 4.801 4.640 -0.000 0.000 0.225 566 D C 1.497 177.990 176.300 0.321 0.000 1.156 566 D CA 0.687 54.759 54.000 0.120 0.000 0.874 566 D CB 1.524 42.357 40.800 0.055 0.000 1.034 566 D HN 0.319 nan 8.370 nan 0.000 0.502 567 T N -0.507 114.162 114.554 0.191 0.000 3.007 567 T HA -0.180 4.170 4.350 -0.000 0.000 0.270 567 T C 1.771 176.603 174.700 0.220 0.000 1.107 567 T CA 1.339 63.465 62.100 0.045 0.000 1.118 567 T CB -0.519 68.254 68.868 -0.159 0.000 0.889 567 T HN 0.421 nan 8.240 nan 0.000 0.506 568 T N -0.861 113.813 114.554 0.200 0.000 2.962 568 T HA 0.140 4.489 4.350 -0.000 0.000 0.270 568 T C 1.455 176.282 174.700 0.212 0.000 1.088 568 T CA 1.087 63.292 62.100 0.175 0.000 1.127 568 T CB -0.722 68.213 68.868 0.110 0.000 0.883 568 T HN 0.645 nan 8.240 nan 0.000 0.493 569 K N 0.906 121.451 120.400 0.241 0.000 2.751 569 K HA 0.438 4.758 4.320 -0.000 0.000 0.252 569 K C 0.634 177.437 176.600 0.339 0.000 1.277 569 K CA -0.527 55.891 56.287 0.218 0.000 1.226 569 K CB -1.646 30.926 32.500 0.121 0.000 1.658 569 K HN 0.429 nan 8.250 nan 0.000 0.303 570 F N 1.228 121.285 119.950 0.178 0.000 2.186 570 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 570 F C 2.497 178.416 175.800 0.198 0.000 1.090 570 F CA 1.469 59.590 58.000 0.202 0.000 1.307 570 F CB -0.137 38.933 39.000 0.118 0.000 1.019 570 F HN 0.452 nan 8.300 nan 0.000 0.489 571 A N -0.106 122.830 122.820 0.195 0.000 1.940 571 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 571 A C 2.125 179.710 177.584 0.002 0.000 1.176 571 A CA 2.062 54.144 52.037 0.075 0.000 0.631 571 A CB -0.806 18.244 19.000 0.083 0.000 0.814 571 A HN 0.538 nan 8.150 nan 0.000 0.446 572 E N -1.307 118.893 120.200 -0.001 0.000 2.072 572 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 572 E C 1.637 178.145 176.600 -0.153 0.000 0.985 572 E CA 1.088 57.431 56.400 -0.095 0.000 0.801 572 E CB -0.288 29.323 29.700 -0.149 0.000 0.750 572 E HN 0.682 nan 8.360 nan 0.000 0.452 573 F N 1.732 121.613 119.950 -0.114 0.000 2.161 573 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 573 F C 2.413 178.135 175.800 -0.129 0.000 1.089 573 F CA 1.403 59.342 58.000 -0.101 0.000 1.282 573 F CB -0.179 38.675 39.000 -0.242 0.000 1.010 573 F HN 0.009 nan 8.300 nan 0.000 0.485 574 Q N -0.529 119.216 119.800 -0.091 0.000 2.119 574 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 574 Q C 2.393 178.360 176.000 -0.055 0.000 0.972 574 Q CA 1.428 57.172 55.803 -0.098 0.000 0.847 574 Q CB -0.341 28.330 28.738 -0.112 0.000 0.903 574 Q HN 0.274 nan 8.270 nan 0.000 0.433 575 V N 0.553 120.441 119.914 -0.043 0.000 2.295 575 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 575 V C 1.915 177.981 176.094 -0.046 0.000 1.049 575 V CA 1.788 64.060 62.300 -0.048 0.000 1.024 575 V CB -0.606 31.192 31.823 -0.043 0.000 0.648 575 V HN 0.311 nan 8.190 nan 0.000 0.447 576 F N 1.656 121.478 119.950 -0.213 0.000 2.069 576 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 576 F C 2.231 177.836 175.800 -0.325 0.000 1.113 576 F CA 2.184 60.011 58.000 -0.289 0.000 1.214 576 F CB -0.671 38.124 39.000 -0.341 0.000 0.978 576 F HN 0.313 nan 8.300 nan 0.000 0.474 577 D N -0.474 119.789 120.400 -0.229 0.000 2.133 577 D HA -0.211 4.428 4.640 -0.000 0.000 0.195 577 D C 2.363 178.457 176.300 -0.344 0.000 0.997 577 D CA 1.588 55.421 54.000 -0.278 0.000 0.840 577 D CB -0.117 40.702 40.800 0.031 0.000 0.947 577 D HN 0.230 nan 8.370 nan 0.000 0.452 578 R N -0.589 119.759 120.500 -0.254 0.000 2.115 578 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 578 R C 2.619 178.749 176.300 -0.284 0.000 1.111 578 R CA 1.687 57.638 56.100 -0.249 0.000 0.976 578 R CB -0.255 29.949 30.300 -0.159 0.000 0.870 578 R HN 0.189 nan 8.270 nan 0.000 0.445 579 K N 1.342 121.552 120.400 -0.316 0.000 2.002 579 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 579 K C 1.989 178.335 176.600 -0.423 0.000 1.048 579 K CA 1.523 57.609 56.287 -0.335 0.000 0.930 579 K CB -1.122 31.172 32.500 -0.344 0.000 0.714 579 K HN 0.133 nan 8.250 nan 0.000 0.438 580 L N -0.075 120.765 121.223 -0.638 0.000 2.043 580 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 580 L C 3.000 179.738 176.870 -0.220 0.000 1.075 580 L CA 1.741 56.233 54.840 -0.580 0.000 0.752 580 L CB -0.375 41.185 42.059 -0.832 0.000 0.891 580 L HN 0.388 nan 8.230 nan 0.000 0.432 581 R N -0.017 120.246 120.500 -0.394 0.000 2.148 581 R HA -0.066 4.273 4.340 -0.000 0.000 0.227 581 R C 1.440 177.619 176.300 -0.201 0.000 1.103 581 R CA 0.853 56.679 56.100 -0.457 0.000 0.983 581 R CB -0.170 29.738 30.300 -0.652 0.000 0.874 581 R HN 0.485 nan 8.270 nan 0.000 0.451 588 Y N 2.386 122.771 120.300 0.143 0.000 2.811 588 Y HA 0.018 4.568 4.550 -0.000 0.000 0.334 588 Y C 0.966 176.962 175.900 0.160 0.000 1.247 588 Y CA 0.967 59.199 58.100 0.220 0.000 1.526 588 Y CB 0.519 39.073 38.460 0.156 0.000 1.284 588 Y HN 0.626 nan 8.280 nan 0.000 0.586 589 I N 2.500 122.982 120.570 -0.147 0.000 3.570 589 I HA 0.080 4.250 4.170 -0.000 0.000 0.270 589 I C 0.079 175.962 176.117 -0.389 0.000 1.162 589 I CA 0.557 61.770 61.300 -0.146 0.000 1.413 589 I CB 0.365 38.308 38.000 -0.096 0.000 1.437 589 I HN 0.615 nan 8.210 nan 0.000 0.457 590 S N -0.958 114.372 115.700 -0.616 0.000 2.587 590 S HA 0.520 4.990 4.470 -0.000 0.000 0.269 590 S C -1.572 172.906 174.600 -0.205 0.000 1.154 590 S CA -0.596 57.353 58.200 -0.418 0.000 0.824 590 S CB 2.291 65.441 63.200 -0.084 0.000 1.118 590 S HN 0.137 nan 8.310 nan 0.000 0.462 591 Y N 1.676 121.942 120.300 -0.057 0.000 2.362 591 Y HA 0.607 5.157 4.550 -0.000 0.000 0.326 591 Y C -1.543 174.427 175.900 0.118 0.000 1.083 591 Y CA -0.765 57.393 58.100 0.097 0.000 1.073 591 Y CB 1.576 40.135 38.460 0.165 0.000 1.211 591 Y HN 0.911 nan 8.280 nan 0.000 0.433 592 N N 8.450 126.809 118.700 -0.569 0.000 2.469 592 N HA 0.367 5.106 4.740 -0.000 0.000 0.253 592 N C -2.248 172.803 175.510 -0.764 0.000 0.970 592 N CA -2.503 50.284 53.050 -0.438 0.000 0.940 592 N CB 2.176 40.583 38.487 -0.133 0.000 1.128 592 N HN 0.401 nan 8.380 nan 0.000 0.503 593 P HA -0.033 nan 4.420 nan 0.000 0.222 593 P C -0.090 176.777 177.300 -0.722 0.000 1.147 593 P CA 0.816 63.394 63.100 -0.869 0.000 0.790 593 P CB -0.082 30.892 31.700 -1.211 0.000 0.780 594 F N 0.521 120.353 119.950 -0.196 0.000 2.567 594 F HA 0.491 5.018 4.527 -0.000 0.000 0.352 594 F C 1.717 177.496 175.800 -0.035 0.000 1.229 594 F CA 0.550 58.504 58.000 -0.078 0.000 1.228 594 F CB -0.267 38.690 39.000 -0.070 0.000 1.568 594 F HN 0.069 nan 8.300 nan 0.000 0.634 595 G N 0.289 109.177 108.800 0.146 0.000 2.296 595 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.188 595 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.188 595 G C 0.812 175.682 174.900 -0.050 0.000 1.000 595 G CA -0.268 44.902 45.100 0.117 0.000 0.672 595 G HN 1.285 nan 8.290 nan 0.000 0.483 596 G N -0.203 108.454 108.800 -0.238 0.000 2.295 596 G HA2 -0.011 3.948 3.960 -0.000 0.000 0.287 596 G HA3 -0.011 3.948 3.960 -0.000 0.000 0.287 596 G C 0.127 174.993 174.900 -0.057 0.000 1.055 596 G CA 0.998 45.843 45.100 -0.426 0.000 0.922 596 G HN 1.529 nan 8.290 nan 0.000 0.503 597 T N 0.356 114.869 114.554 -0.069 0.000 2.727 597 T HA 0.393 4.742 4.350 -0.000 0.000 0.298 597 T C -0.391 174.478 174.700 0.282 0.000 0.942 597 T CA -0.181 61.972 62.100 0.088 0.000 0.997 597 T CB 0.992 69.869 68.868 0.015 0.000 0.917 597 T HN 0.467 nan 8.240 nan 0.000 0.487 598 W N 4.327 125.760 121.300 0.221 0.000 2.417 598 W HA 0.530 5.189 4.660 -0.000 0.000 0.315 598 W C -0.825 175.808 176.519 0.190 0.000 1.045 598 W CA -0.963 56.559 57.345 0.295 0.000 1.221 598 W CB 0.718 30.370 29.460 0.320 0.000 1.309 598 W HN 0.411 nan 8.180 nan 0.000 0.453 599 T N 8.027 122.665 114.554 0.140 0.000 2.829 599 T HA 0.727 5.077 4.350 -0.000 0.000 0.280 599 T C -1.037 173.560 174.700 -0.172 0.000 0.999 599 T CA -0.184 61.814 62.100 -0.170 0.000 0.983 599 T CB 0.851 69.639 68.868 -0.133 0.000 0.968 599 T HN 0.260 nan 8.240 nan 0.000 0.446 600 F N -0.359 119.326 119.950 -0.440 0.000 2.686 600 F HA 0.775 5.301 4.527 -0.000 0.000 0.311 600 F C -1.060 174.565 175.800 -0.292 0.000 1.128 600 F CA -1.479 56.305 58.000 -0.360 0.000 0.946 600 F CB 1.682 40.370 39.000 -0.520 0.000 1.336 600 F HN 0.397 nan 8.300 nan 0.000 0.457 601 K N 2.050 122.434 120.400 -0.027 0.000 2.221 601 K HA 0.766 5.085 4.320 -0.000 0.000 0.258 601 K C -1.474 175.075 176.600 -0.085 0.000 0.944 601 K CA -0.880 55.327 56.287 -0.134 0.000 0.823 601 K CB 2.154 34.595 32.500 -0.098 0.000 1.113 601 K HN 0.870 nan 8.250 nan 0.000 0.431 602 V N 0.966 120.747 119.914 -0.221 0.000 2.715 602 V HA 0.417 4.536 4.120 -0.000 0.000 0.310 602 V C 0.147 176.026 176.094 -0.357 0.000 1.054 602 V CA -0.818 61.293 62.300 -0.315 0.000 0.928 602 V CB 1.833 33.356 31.823 -0.501 0.000 1.007 602 V HN 0.826 nan 8.190 nan 0.000 0.437 603 N N 1.446 119.892 118.700 -0.423 0.000 2.446 603 N HA 0.107 4.847 4.740 -0.000 0.000 0.179 603 N C 0.135 175.468 175.510 -0.294 0.000 1.054 603 N CA 1.298 54.135 53.050 -0.355 0.000 0.905 603 N CB -0.334 37.946 38.487 -0.346 0.000 0.973 603 N HN 1.087 nan 8.380 nan 0.000 0.448 604 H N -4.034 114.920 119.070 -0.192 0.000 2.829 604 H HA 0.201 4.757 4.556 -0.000 0.000 0.261 604 H C -1.508 173.651 175.328 -0.282 0.000 1.464 604 H CA -0.886 55.110 56.048 -0.087 0.000 1.132 604 H CB -0.417 29.375 29.762 0.050 0.000 1.800 604 H HN -0.189 nan 8.280 nan 0.000 0.548 605 F N 0.182 120.388 119.950 0.427 0.000 2.835 605 F HA 0.320 4.847 4.527 -0.000 0.000 0.342 605 F C 0.608 176.570 175.800 0.271 0.000 1.202 605 F CA -0.445 57.739 58.000 0.307 0.000 1.240 605 F CB 0.600 39.758 39.000 0.264 0.000 1.005 605 F HN 0.330 nan 8.300 nan 0.000 0.507 606 E N 0.000 120.420 120.200 0.366 0.000 2.725 606 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 606 E CA 0.000 56.459 56.400 0.098 0.000 0.976 606 E CB 0.000 29.574 29.700 -0.209 0.000 0.812 606 E HN 0.000 nan 8.360 nan 0.000 0.440