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 3kep_1_A DATA FIRST_RESID 459 DATA SEQUENCE FGYWCSPSPE QLERLSLKQL AAVSNFVIGR RGYGCITFQH DVDLTAFTKS DATA SEQUENCE FREELFGKIV IFRSSKTVEV YPDEATKPXI GHGLNVPAII TLENVYPVXX DATA SEQUENCE XXKKPXKDTT 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 0.000 175.821 175.800 0.035 0.000 0.967 459 F CA 0.000 58.075 58.000 0.125 0.000 1.383 459 F CB 0.000 39.133 39.000 0.221 0.000 1.145 460 G N -0.577 108.238 108.800 0.026 0.000 2.176 460 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.253 460 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.253 460 G C 0.093 174.916 174.900 -0.129 0.000 0.979 460 G CA 0.313 45.383 45.100 -0.050 0.000 0.641 460 G HN 1.377 nan 8.290 nan 0.000 0.530 461 Y N 0.615 120.778 120.300 -0.228 0.000 2.379 461 Y HA 0.526 5.073 4.550 -0.005 0.000 0.337 461 Y C 1.125 176.639 175.900 -0.644 0.000 1.238 461 Y CA 0.651 58.396 58.100 -0.592 0.000 1.405 461 Y CB 0.483 38.364 38.460 -0.965 0.000 1.310 461 Y HN 0.451 nan 8.280 nan 0.000 0.569 462 W N 1.554 122.429 121.300 -0.708 0.000 3.146 462 W HA 0.574 5.232 4.660 -0.004 0.000 0.319 462 W C -2.009 174.405 176.519 -0.176 0.000 1.258 462 W CA -1.915 55.207 57.345 -0.372 0.000 1.189 462 W CB 0.556 29.910 29.460 -0.177 0.000 1.412 462 W HN 0.859 nan 8.180 nan 0.000 0.567 463 C N 0.229 119.672 119.300 0.237 0.000 3.288 463 C HA 0.871 5.327 4.460 -0.005 0.000 0.318 463 C C -0.770 174.360 174.990 0.235 0.000 1.356 463 C CA -0.737 58.290 59.018 0.015 0.000 1.359 463 C CB 1.476 29.252 27.740 0.060 0.000 1.688 463 C HN 0.907 nan 8.230 nan 0.000 0.467 464 S N 1.585 117.330 115.700 0.075 0.000 2.619 464 S HA 0.766 5.233 4.470 -0.005 0.000 0.280 464 S C -3.045 171.671 174.600 0.194 0.000 1.150 464 S CA -0.565 57.738 58.200 0.171 0.000 0.978 464 S CB 1.323 64.653 63.200 0.217 0.000 1.041 464 S HN 0.737 nan 8.310 nan 0.000 0.485 465 P HA 0.041 nan 4.420 nan 0.000 0.266 465 P C -0.238 177.162 177.300 0.166 0.000 1.186 465 P CA 0.107 63.300 63.100 0.154 0.000 0.767 465 P CB 0.285 32.034 31.700 0.082 0.000 0.820 466 S N 3.307 119.090 115.700 0.138 0.000 2.600 466 S HA 0.185 4.651 4.470 -0.005 0.000 0.265 466 S C -1.648 172.998 174.600 0.077 0.000 1.325 466 S CA -0.820 57.478 58.200 0.163 0.000 1.002 466 S CB -0.217 63.072 63.200 0.148 0.000 0.921 466 S HN 0.265 nan 8.310 nan 0.000 0.554 467 P HA -0.089 nan 4.420 nan 0.000 0.217 467 P C 0.962 178.282 177.300 0.033 0.000 1.148 467 P CA 1.258 64.364 63.100 0.010 0.000 0.828 467 P CB -0.002 31.702 31.700 0.008 0.000 0.783 468 E N -0.734 119.500 120.200 0.056 0.000 2.107 468 E HA -0.151 4.196 4.350 -0.005 0.000 0.191 468 E C 2.120 178.739 176.600 0.031 0.000 0.982 468 E CA 1.056 57.489 56.400 0.055 0.000 0.809 468 E CB -0.671 29.063 29.700 0.057 0.000 0.756 468 E HN 0.383 nan 8.360 nan 0.000 0.459 469 Q N -0.147 119.662 119.800 0.015 0.000 2.123 469 Q HA -0.023 4.314 4.340 -0.005 0.000 0.199 469 Q C 2.117 178.084 176.000 -0.055 0.000 0.966 469 Q CA 0.789 56.591 55.803 -0.002 0.000 0.845 469 Q CB -0.019 28.729 28.738 0.017 0.000 0.907 469 Q HN 0.285 nan 8.270 nan 0.000 0.439 470 L N 0.854 121.981 121.223 -0.159 0.000 2.093 470 L HA -0.186 4.151 4.340 -0.005 0.000 0.208 470 L C 2.439 179.214 176.870 -0.159 0.000 1.085 470 L CA 1.326 55.949 54.840 -0.362 0.000 0.755 470 L CB -0.464 40.980 42.059 -1.025 0.000 0.904 470 L HN 0.355 nan 8.230 nan 0.000 0.435 471 E N 0.462 120.676 120.200 0.023 0.000 2.338 471 E HA -0.196 4.151 4.350 -0.005 0.000 0.197 471 E C 1.736 178.387 176.600 0.085 0.000 1.007 471 E CA 0.660 57.167 56.400 0.179 0.000 0.849 471 E CB -0.071 29.749 29.700 0.200 0.000 0.774 471 E HN 0.433 nan 8.360 nan 0.000 0.506 472 R N 0.661 121.184 120.500 0.038 0.000 2.335 472 R HA 0.265 4.602 4.340 -0.005 0.000 0.223 472 R C 0.096 176.406 176.300 0.017 0.000 0.940 472 R CA -0.039 56.077 56.100 0.027 0.000 1.086 472 R CB 0.078 30.390 30.300 0.020 0.000 1.073 472 R HN 0.211 nan 8.270 nan 0.000 0.504 473 L N 0.502 121.734 121.223 0.014 0.000 2.352 473 L HA 0.291 4.627 4.340 -0.005 0.000 0.269 473 L C 0.747 177.632 176.870 0.025 0.000 1.034 473 L CA -0.765 54.079 54.840 0.007 0.000 0.806 473 L CB 1.672 43.720 42.059 -0.019 0.000 1.244 473 L HN 0.041 nan 8.230 nan 0.000 0.447 474 S N 0.559 116.267 115.700 0.015 0.000 2.632 474 S HA 0.159 4.626 4.470 -0.005 0.000 0.267 474 S C 0.774 175.384 174.600 0.015 0.000 1.276 474 S CA -0.633 57.576 58.200 0.015 0.000 0.998 474 S CB 1.192 64.395 63.200 0.006 0.000 0.953 474 S HN 0.553 nan 8.310 nan 0.000 0.547 475 L N 1.890 123.119 121.223 0.011 0.000 2.127 475 L HA -0.007 4.330 4.340 -0.005 0.000 0.211 475 L C 2.895 179.758 176.870 -0.011 0.000 1.089 475 L CA 2.631 57.473 54.840 0.003 0.000 0.757 475 L CB -1.348 40.704 42.059 -0.011 0.000 0.899 475 L HN 0.986 nan 8.230 nan 0.000 0.434 476 K N -1.169 119.224 120.400 -0.012 0.000 2.103 476 K HA -0.139 4.177 4.320 -0.005 0.000 0.204 476 K C 1.951 178.541 176.600 -0.016 0.000 1.052 476 K CA 1.529 57.805 56.287 -0.017 0.000 0.945 476 K CB -0.821 31.671 32.500 -0.014 0.000 0.722 476 K HN 0.627 nan 8.250 nan 0.000 0.443 477 Q N -0.135 119.659 119.800 -0.011 0.000 2.124 477 Q HA 0.033 4.370 4.340 -0.005 0.000 0.202 477 Q C 2.171 178.156 176.000 -0.025 0.000 0.977 477 Q CA 1.382 57.177 55.803 -0.013 0.000 0.850 477 Q CB -0.282 28.451 28.738 -0.009 0.000 0.901 477 Q HN 0.520 nan 8.270 nan 0.000 0.429 478 L N -0.004 121.207 121.223 -0.021 0.000 2.456 478 L HA -0.087 4.250 4.340 -0.005 0.000 0.224 478 L C 2.130 178.970 176.870 -0.050 0.000 1.148 478 L CA 0.385 55.206 54.840 -0.031 0.000 0.825 478 L CB -0.275 41.803 42.059 0.031 0.000 0.937 478 L HN 0.184 nan 8.230 nan 0.000 0.450 479 A N -0.250 122.542 122.820 -0.046 0.000 2.119 479 A HA 0.343 4.660 4.320 -0.005 0.000 0.216 479 A C 1.292 178.847 177.584 -0.048 0.000 1.152 479 A CA 0.959 52.962 52.037 -0.057 0.000 0.708 479 A CB -0.131 18.835 19.000 -0.056 0.000 0.805 479 A HN 0.270 nan 8.150 nan 0.000 0.460 480 A N 0.025 122.822 122.820 -0.037 0.000 3.127 480 A HA 0.550 4.867 4.320 -0.005 0.000 0.319 480 A C -0.646 176.927 177.584 -0.018 0.000 1.104 480 A CA -0.256 51.770 52.037 -0.018 0.000 0.802 480 A CB 0.330 19.329 19.000 -0.000 0.000 1.193 480 A HN 0.146 nan 8.150 nan 0.000 0.479 481 V N 1.535 121.420 119.914 -0.048 0.000 2.432 481 V HA 0.361 4.478 4.120 -0.005 0.000 0.275 481 V C 0.724 176.837 176.094 0.032 0.000 1.043 481 V CA -0.009 62.267 62.300 -0.041 0.000 0.925 481 V CB 1.491 33.227 31.823 -0.145 0.000 0.985 481 V HN 0.736 nan 8.190 nan 0.000 0.466 482 S N 4.042 119.781 115.700 0.065 0.000 2.610 482 S HA 0.347 4.814 4.470 -0.005 0.000 0.273 482 S C 0.632 175.320 174.600 0.146 0.000 1.274 482 S CA -0.461 57.801 58.200 0.104 0.000 1.023 482 S CB 0.517 63.765 63.200 0.080 0.000 0.962 482 S HN 0.917 nan 8.310 nan 0.000 0.523 483 N N 0.320 119.118 118.700 0.163 0.000 2.747 483 N HA -0.181 4.555 4.740 -0.005 0.000 0.249 483 N C -0.927 174.719 175.510 0.227 0.000 1.107 483 N CA 0.437 53.584 53.050 0.161 0.000 0.707 483 N CB -1.676 36.880 38.487 0.115 0.000 1.054 483 N HN 0.505 nan 8.380 nan 0.000 0.555 484 F N 0.789 120.812 119.950 0.122 0.000 2.456 484 F HA 0.458 4.982 4.527 -0.005 0.000 0.358 484 F C 0.316 176.264 175.800 0.246 0.000 1.095 484 F CA -0.503 57.576 58.000 0.131 0.000 1.216 484 F CB 0.791 39.809 39.000 0.030 0.000 1.125 484 F HN -0.115 nan 8.300 nan 0.000 0.549 485 V N 8.155 127.733 119.914 -0.560 0.000 2.733 485 V HA 0.482 4.598 4.120 -0.005 0.000 0.306 485 V C -0.847 174.713 176.094 -0.891 0.000 1.084 485 V CA -0.940 61.068 62.300 -0.487 0.000 0.905 485 V CB 1.846 33.557 31.823 -0.185 0.000 1.010 485 V HN 0.740 nan 8.190 nan 0.000 0.424 486 I N 2.784 122.894 120.570 -0.766 0.000 2.569 486 I HA 0.907 5.074 4.170 -0.005 0.000 0.290 486 I C -0.001 175.655 176.117 -0.768 0.000 1.088 486 I CA 0.073 60.904 61.300 -0.782 0.000 1.047 486 I CB 1.993 39.784 38.000 -0.349 0.000 1.237 486 I HN 0.798 nan 8.210 nan 0.000 0.421 487 G N 5.754 113.765 108.800 -1.316 0.000 2.727 487 G HA2 0.612 4.569 3.960 -0.005 0.000 0.289 487 G HA3 0.612 4.569 3.960 -0.005 0.000 0.289 487 G C -1.927 172.307 174.900 -1.110 0.000 1.418 487 G CA -0.872 43.530 45.100 -1.164 0.000 0.818 487 G HN 0.647 nan 8.290 nan 0.000 0.486 488 R N 0.358 120.196 120.500 -1.102 0.000 2.502 488 R HA 0.356 4.693 4.340 -0.005 0.000 0.298 488 R C -0.300 175.812 176.300 -0.313 0.000 1.018 488 R CA -0.728 54.874 56.100 -0.830 0.000 0.899 488 R CB 1.227 30.716 30.300 -1.352 0.000 1.181 488 R HN 0.560 nan 8.270 nan 0.000 0.444 489 R N 1.746 122.225 120.500 -0.034 0.000 2.502 489 R HA 0.063 4.400 4.340 -0.005 0.000 0.292 489 R C 0.878 177.231 176.300 0.088 0.000 0.998 489 R CA 1.600 57.716 56.100 0.026 0.000 1.056 489 R CB 0.407 30.699 30.300 -0.014 0.000 0.939 489 R HN 1.023 nan 8.270 nan 0.000 0.411 490 G N 1.698 110.510 108.800 0.019 0.000 2.179 490 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.260 490 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.260 490 G C 0.223 174.975 174.900 -0.248 0.000 0.977 490 G CA 0.396 45.450 45.100 -0.076 0.000 0.641 490 G HN 0.720 nan 8.290 nan 0.000 0.533 491 Y N -0.678 119.522 120.300 -0.167 0.000 2.736 491 Y HA 0.496 5.042 4.550 -0.005 0.000 0.272 491 Y C 1.751 177.559 175.900 -0.153 0.000 1.118 491 Y CA 0.794 58.812 58.100 -0.135 0.000 1.248 491 Y CB 0.886 39.232 38.460 -0.189 0.000 1.437 491 Y HN 0.819 nan 8.280 nan 0.000 0.481 492 G N -0.701 107.942 108.800 -0.260 0.000 2.344 492 G HA2 0.381 4.338 3.960 -0.005 0.000 0.282 492 G HA3 0.381 4.338 3.960 -0.005 0.000 0.282 492 G C -1.933 172.718 174.900 -0.415 0.000 1.281 492 G CA -0.403 44.586 45.100 -0.185 0.000 0.877 492 G HN 0.554 nan 8.290 nan 0.000 0.494 493 C N -1.223 118.012 119.300 -0.108 0.000 3.241 493 C HA 0.805 5.261 4.460 -0.005 0.000 0.348 493 C C -0.877 174.090 174.990 -0.039 0.000 1.180 493 C CA -1.110 57.837 59.018 -0.118 0.000 1.273 493 C CB 0.512 28.200 27.740 -0.086 0.000 1.620 493 C HN 0.929 nan 8.230 nan 0.000 0.510 494 I N 2.202 122.705 120.570 -0.112 0.000 2.389 494 I HA 0.466 4.633 4.170 -0.005 0.000 0.288 494 I C -0.009 175.883 176.117 -0.375 0.000 0.999 494 I CA -0.022 61.110 61.300 -0.279 0.000 1.129 494 I CB 2.118 39.921 38.000 -0.329 0.000 1.288 494 I HN 0.771 nan 8.210 nan 0.000 0.444 495 T N 6.388 120.721 114.554 -0.369 0.000 2.874 495 T HA 0.445 4.792 4.350 -0.005 0.000 0.321 495 T C -0.227 174.317 174.700 -0.260 0.000 1.075 495 T CA -0.346 61.613 62.100 -0.234 0.000 0.966 495 T CB -0.018 68.763 68.868 -0.144 0.000 1.001 495 T HN 0.094 nan 8.240 nan 0.000 0.476 496 F N 2.313 122.271 119.950 0.013 0.000 2.471 496 F HA 0.174 4.698 4.527 -0.005 0.000 0.353 496 F C 1.888 177.690 175.800 0.003 0.000 1.113 496 F CA -0.271 57.773 58.000 0.073 0.000 1.262 496 F CB 0.887 40.001 39.000 0.190 0.000 1.146 496 F HN 0.402 nan 8.300 nan 0.000 0.578 497 Q N 1.463 121.305 119.800 0.070 0.000 2.354 497 Q HA 0.054 4.391 4.340 -0.005 0.000 0.203 497 Q C 0.076 175.854 176.000 -0.371 0.000 0.933 497 Q CA 0.966 56.647 55.803 -0.204 0.000 0.901 497 Q CB 0.115 28.625 28.738 -0.380 0.000 1.007 497 Q HN 0.573 nan 8.270 nan 0.000 0.495 498 H N -0.433 118.756 119.070 0.198 0.000 2.949 498 H HA 0.243 4.796 4.556 -0.005 0.000 0.356 498 H C -0.665 174.757 175.328 0.157 0.000 1.212 498 H CA -0.980 55.158 56.048 0.150 0.000 1.136 498 H CB 0.806 30.646 29.762 0.131 0.000 1.869 498 H HN -0.072 nan 8.280 nan 0.000 0.556 499 D N 1.455 122.006 120.400 0.251 0.000 2.548 499 D HA 0.146 4.783 4.640 -0.005 0.000 0.231 499 D C 0.308 176.669 176.300 0.101 0.000 1.142 499 D CA 0.451 54.535 54.000 0.139 0.000 0.866 499 D CB 0.617 41.474 40.800 0.093 0.000 1.190 499 D HN 0.301 nan 8.370 nan 0.000 0.469 500 V N -0.925 118.991 119.914 0.004 0.000 2.960 500 V HA 0.523 4.639 4.120 -0.005 0.000 0.315 500 V C -0.386 175.642 176.094 -0.109 0.000 1.087 500 V CA -1.072 61.178 62.300 -0.084 0.000 0.982 500 V CB 2.311 33.953 31.823 -0.301 0.000 1.039 500 V HN 0.282 nan 8.190 nan 0.000 0.437 501 D N 2.218 122.568 120.400 -0.082 0.000 2.373 501 D HA 0.425 5.062 4.640 -0.005 0.000 0.227 501 D C 0.221 176.464 176.300 -0.095 0.000 1.091 501 D CA -0.269 53.677 54.000 -0.089 0.000 0.840 501 D CB 1.302 42.052 40.800 -0.084 0.000 1.060 501 D HN 0.641 nan 8.370 nan 0.000 0.502 502 L N 3.245 124.418 121.223 -0.085 0.000 2.818 502 L HA 0.089 4.425 4.340 -0.005 0.000 0.243 502 L C 1.959 178.834 176.870 0.009 0.000 1.185 502 L CA 0.056 54.935 54.840 0.064 0.000 0.988 502 L CB 0.074 42.150 42.059 0.028 0.000 1.292 502 L HN 0.445 nan 8.230 nan 0.000 0.519 503 T N -3.190 111.278 114.554 -0.142 0.000 3.007 503 T HA -0.058 4.288 4.350 -0.005 0.000 0.270 503 T C 1.777 176.306 174.700 -0.286 0.000 1.107 503 T CA 0.885 62.897 62.100 -0.145 0.000 1.118 503 T CB 0.056 68.846 68.868 -0.130 0.000 0.889 503 T HN 0.293 nan 8.240 nan 0.000 0.506 504 A N 0.392 122.866 122.820 -0.576 0.000 2.206 504 A HA 0.357 4.673 4.320 -0.005 0.000 0.211 504 A C 1.140 178.368 177.584 -0.593 0.000 1.158 504 A CA 0.239 51.877 52.037 -0.666 0.000 0.761 504 A CB -0.710 17.795 19.000 -0.825 0.000 0.801 504 A HN 0.573 nan 8.150 nan 0.000 0.473 505 F N -0.653 119.233 119.950 -0.107 0.000 2.654 505 F HA 0.116 4.640 4.527 -0.005 0.000 0.303 505 F C 2.118 177.557 175.800 -0.601 0.000 1.099 505 F CA 0.434 58.303 58.000 -0.219 0.000 1.270 505 F CB -0.761 38.211 39.000 -0.046 0.000 1.024 505 F HN 0.192 nan 8.300 nan 0.000 0.548 506 T N -2.825 111.459 114.554 -0.451 0.000 3.007 506 T HA -0.089 4.258 4.350 -0.005 0.000 0.270 506 T C 2.214 176.615 174.700 -0.498 0.000 1.107 506 T CA 1.418 63.110 62.100 -0.680 0.000 1.118 506 T CB -0.448 68.240 68.868 -0.300 0.000 0.889 506 T HN 0.295 nan 8.240 nan 0.000 0.506 507 K N 0.854 121.067 120.400 -0.311 0.000 2.063 507 K HA 0.107 4.424 4.320 -0.005 0.000 0.208 507 K C 1.487 177.950 176.600 -0.228 0.000 1.048 507 K CA 1.405 57.567 56.287 -0.208 0.000 0.928 507 K CB -0.687 31.734 32.500 -0.131 0.000 0.713 507 K HN 0.646 nan 8.250 nan 0.000 0.442 508 S N -1.686 113.835 115.700 -0.298 0.000 2.481 508 S HA 0.474 4.940 4.470 -0.005 0.000 0.262 508 S C 0.109 174.539 174.600 -0.284 0.000 1.061 508 S CA -0.684 57.364 58.200 -0.253 0.000 1.039 508 S CB -0.284 62.828 63.200 -0.146 0.000 1.170 508 S HN 0.214 nan 8.310 nan 0.000 0.437 509 F N 3.268 123.146 119.950 -0.120 0.000 2.126 509 F HA 0.050 4.574 4.527 -0.005 0.000 0.299 509 F C 2.566 178.112 175.800 -0.424 0.000 1.096 509 F CA 1.703 59.586 58.000 -0.195 0.000 1.255 509 F CB -0.264 38.646 39.000 -0.150 0.000 0.997 509 F HN 0.615 nan 8.300 nan 0.000 0.479 510 R N 0.715 121.033 120.500 -0.303 0.000 2.073 510 R HA -0.167 4.170 4.340 -0.005 0.000 0.234 510 R C 2.013 178.042 176.300 -0.453 0.000 1.134 510 R CA 1.992 57.684 56.100 -0.680 0.000 0.952 510 R CB -0.306 29.777 30.300 -0.362 0.000 0.850 510 R HN 0.320 nan 8.270 nan 0.000 0.433 511 E N -0.353 119.710 120.200 -0.228 0.000 2.152 511 E HA -0.132 4.215 4.350 -0.005 0.000 0.192 511 E C 1.942 178.455 176.600 -0.146 0.000 0.983 511 E CA 0.684 56.997 56.400 -0.145 0.000 0.818 511 E CB 0.150 29.794 29.700 -0.093 0.000 0.758 511 E HN 0.339 nan 8.360 nan 0.000 0.467 512 E N 0.570 120.674 120.200 -0.160 0.000 2.072 512 E HA -0.082 4.265 4.350 -0.005 0.000 0.190 512 E C 2.208 178.670 176.600 -0.230 0.000 0.982 512 E CA 0.714 57.041 56.400 -0.122 0.000 0.803 512 E CB 0.036 29.726 29.700 -0.016 0.000 0.755 512 E HN 0.285 nan 8.360 nan 0.000 0.453 513 L N -0.234 120.806 121.223 -0.305 0.000 2.102 513 L HA 0.010 4.347 4.340 -0.005 0.000 0.202 513 L C 0.610 177.412 176.870 -0.114 0.000 1.076 513 L CA 0.223 54.887 54.840 -0.292 0.000 0.761 513 L CB -0.077 41.859 42.059 -0.204 0.000 0.921 513 L HN -0.024 nan 8.230 nan 0.000 0.444 514 F N 1.489 121.214 119.950 -0.374 0.000 2.509 514 F HA 0.339 4.863 4.527 -0.005 0.000 0.350 514 F C 1.337 176.583 175.800 -0.925 0.000 1.220 514 F CA -0.282 57.285 58.000 -0.721 0.000 1.151 514 F CB -0.712 38.033 39.000 -0.424 0.000 1.379 514 F HN 0.213 nan 8.300 nan 0.000 0.610 515 G N 0.966 109.227 108.800 -0.898 0.000 2.157 515 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.248 515 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.248 515 G C 0.866 175.653 174.900 -0.189 0.000 0.979 515 G CA 0.617 45.436 45.100 -0.467 0.000 0.650 515 G HN 0.864 nan 8.290 nan 0.000 0.529 516 K N -0.263 120.025 120.400 -0.188 0.000 2.378 516 K HA 0.709 5.026 4.320 -0.005 0.000 0.222 516 K C 2.080 178.610 176.600 -0.117 0.000 1.178 516 K CA 0.981 57.201 56.287 -0.112 0.000 0.827 516 K CB -0.388 32.056 32.500 -0.094 0.000 1.412 516 K HN 0.262 nan 8.250 nan 0.000 0.443 517 I N 1.506 121.964 120.570 -0.185 0.000 2.406 517 I HA 0.078 4.245 4.170 -0.005 0.000 0.249 517 I C 0.318 176.247 176.117 -0.314 0.000 1.122 517 I CA 1.021 62.163 61.300 -0.263 0.000 1.431 517 I CB 0.487 38.232 38.000 -0.425 0.000 1.087 517 I HN 0.022 nan 8.210 nan 0.000 0.424 518 V N 3.395 123.151 119.914 -0.263 0.000 2.409 518 V HA 0.423 4.540 4.120 -0.005 0.000 0.291 518 V C -0.191 175.849 176.094 -0.091 0.000 1.020 518 V CA -0.415 61.760 62.300 -0.208 0.000 0.848 518 V CB 2.200 33.939 31.823 -0.140 0.000 0.990 518 V HN -0.001 nan 8.190 nan 0.000 0.430 519 I N 4.984 125.496 120.570 -0.097 0.000 2.439 519 I HA 0.445 4.612 4.170 -0.005 0.000 0.285 519 I C -1.082 175.002 176.117 -0.054 0.000 1.021 519 I CA -0.269 61.060 61.300 0.049 0.000 1.091 519 I CB 1.734 39.749 38.000 0.024 0.000 1.242 519 I HN 0.381 nan 8.210 nan 0.000 0.439 520 F N 5.637 125.632 119.950 0.075 0.000 2.391 520 F HA 0.491 5.015 4.527 -0.005 0.000 0.359 520 F C 0.735 176.504 175.800 -0.051 0.000 1.122 520 F CA -0.323 57.655 58.000 -0.036 0.000 1.120 520 F CB 0.818 39.678 39.000 -0.233 0.000 1.142 520 F HN 0.312 nan 8.300 nan 0.000 0.483 521 R N 1.083 121.726 120.500 0.238 0.000 2.720 521 R HA 0.387 4.724 4.340 -0.005 0.000 0.272 521 R C 0.825 177.351 176.300 0.377 0.000 0.991 521 R CA -0.723 55.516 56.100 0.231 0.000 1.010 521 R CB 1.276 31.675 30.300 0.165 0.000 1.141 521 R HN 0.516 nan 8.270 nan 0.000 0.494 522 S N 0.262 116.172 115.700 0.350 0.000 2.547 522 S HA -0.120 4.347 4.470 -0.005 0.000 0.235 522 S C 1.435 176.160 174.600 0.208 0.000 0.980 522 S CA 1.054 59.454 58.200 0.332 0.000 0.941 522 S CB -0.108 63.246 63.200 0.256 0.000 0.763 522 S HN 0.742 nan 8.310 nan 0.000 0.532 523 S N 1.236 117.052 115.700 0.193 0.000 2.720 523 S HA 0.092 4.559 4.470 -0.005 0.000 0.222 523 S C 0.230 174.942 174.600 0.187 0.000 0.958 523 S CA -0.225 58.071 58.200 0.160 0.000 0.943 523 S CB -0.438 62.844 63.200 0.136 0.000 0.779 523 S HN 0.253 nan 8.310 nan 0.000 0.526 524 K N 0.399 120.937 120.400 0.229 0.000 3.125 524 K HA -0.107 4.210 4.320 -0.005 0.000 0.268 524 K C -0.457 176.317 176.600 0.290 0.000 1.078 524 K CA 0.966 57.408 56.287 0.258 0.000 0.775 524 K CB -3.131 29.505 32.500 0.227 0.000 1.253 524 K HN 0.620 nan 8.250 nan 0.000 0.486 525 T N -1.115 113.601 114.554 0.269 0.000 2.901 525 T HA 0.685 5.032 4.350 -0.005 0.000 0.293 525 T C -0.699 174.087 174.700 0.144 0.000 1.084 525 T CA -0.682 61.550 62.100 0.219 0.000 1.008 525 T CB 3.000 71.971 68.868 0.171 0.000 1.170 525 T HN 0.061 nan 8.240 nan 0.000 0.509 526 V N 0.822 120.766 119.914 0.050 0.000 2.760 526 V HA 0.624 4.741 4.120 -0.005 0.000 0.309 526 V C -1.384 174.660 176.094 -0.083 0.000 1.077 526 V CA -0.547 61.637 62.300 -0.192 0.000 0.910 526 V CB 1.880 33.363 31.823 -0.567 0.000 1.008 526 V HN 0.929 nan 8.190 nan 0.000 0.424 527 E N 3.820 123.936 120.200 -0.140 0.000 2.210 527 E HA 0.697 5.044 4.350 -0.005 0.000 0.266 527 E C -1.802 174.711 176.600 -0.144 0.000 0.883 527 E CA -0.556 55.817 56.400 -0.045 0.000 0.761 527 E CB 2.284 31.982 29.700 -0.004 0.000 1.156 527 E HN 0.537 nan 8.360 nan 0.000 0.412 528 V N 4.968 124.812 119.914 -0.118 0.000 2.483 528 V HA 0.246 4.363 4.120 -0.005 0.000 0.297 528 V C -1.265 174.827 176.094 -0.003 0.000 1.027 528 V CA -0.703 61.419 62.300 -0.296 0.000 0.855 528 V CB 0.735 32.094 31.823 -0.773 0.000 0.995 528 V HN 0.797 nan 8.190 nan 0.000 0.424 529 Y N 4.697 124.977 120.300 -0.034 0.000 2.978 529 Y HA -0.141 4.406 4.550 -0.005 0.000 0.142 529 Y C -1.901 174.020 175.900 0.036 0.000 1.837 529 Y CA -0.002 58.115 58.100 0.028 0.000 0.947 529 Y CB -1.517 36.982 38.460 0.065 0.000 1.519 529 Y HN 0.569 nan 8.280 nan 0.000 0.359 530 P HA -0.106 nan 4.420 nan 0.000 0.222 530 P C 0.459 177.821 177.300 0.103 0.000 1.147 530 P CA 1.500 64.660 63.100 0.100 0.000 0.790 530 P CB 0.346 32.081 31.700 0.058 0.000 0.780 531 D N -0.334 120.137 120.400 0.118 0.000 2.365 531 D HA 0.161 4.798 4.640 -0.005 0.000 0.237 531 D C 1.402 177.754 176.300 0.086 0.000 1.190 531 D CA 0.118 54.173 54.000 0.091 0.000 0.867 531 D CB 0.638 41.488 40.800 0.083 0.000 1.050 531 D HN 0.055 nan 8.370 nan 0.000 0.491 532 E N 3.316 123.555 120.200 0.064 0.000 2.147 532 E HA -0.237 4.110 4.350 -0.005 0.000 0.199 532 E C 1.887 178.498 176.600 0.017 0.000 1.005 532 E CA 1.849 58.276 56.400 0.045 0.000 0.810 532 E CB -0.657 29.066 29.700 0.037 0.000 0.736 532 E HN 0.650 nan 8.360 nan 0.000 0.460 533 A N 0.582 123.413 122.820 0.018 0.000 2.015 533 A HA -0.013 4.303 4.320 -0.005 0.000 0.219 533 A C 2.678 180.254 177.584 -0.013 0.000 1.163 533 A CA 2.519 54.557 52.037 0.002 0.000 0.646 533 A CB -0.616 18.389 19.000 0.008 0.000 0.806 533 A HN 0.748 nan 8.150 nan 0.000 0.448 534 T N -2.974 111.578 114.554 -0.003 0.000 3.057 534 T HA 0.123 4.470 4.350 -0.005 0.000 0.254 534 T C 0.843 175.450 174.700 -0.155 0.000 1.094 534 T CA 0.330 62.418 62.100 -0.020 0.000 1.088 534 T CB -0.322 68.598 68.868 0.086 0.000 0.934 534 T HN 0.321 nan 8.240 nan 0.000 0.497 535 K N 3.268 123.565 120.400 -0.172 0.000 2.419 535 K HA 0.206 4.523 4.320 -0.005 0.000 0.282 535 K C -2.198 174.199 176.600 -0.338 0.000 1.056 535 K CA -1.475 54.572 56.287 -0.400 0.000 1.035 535 K CB 0.272 32.694 32.500 -0.130 0.000 0.921 535 K HN 0.201 nan 8.250 nan 0.000 0.472 539 G N 3.286 112.129 108.800 0.070 0.000 2.194 539 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.236 539 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.236 539 G C -0.100 174.919 174.900 0.199 0.000 0.987 539 G CA 0.012 45.168 45.100 0.093 0.000 0.635 539 G HN 0.728 nan 8.290 nan 0.000 0.520 540 H N -0.321 118.785 119.070 0.060 0.000 2.529 540 H HA 0.487 5.040 4.556 -0.005 0.000 0.348 540 H C 1.155 176.524 175.328 0.068 0.000 1.152 540 H CA -0.508 55.557 56.048 0.028 0.000 1.202 540 H CB 1.549 31.297 29.762 -0.023 0.000 1.562 540 H HN 0.982 nan 8.280 nan 0.000 0.515 541 G N 1.205 110.095 108.800 0.149 0.000 2.611 541 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.301 541 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.301 541 G C 0.581 175.608 174.900 0.211 0.000 1.233 541 G CA 0.477 45.680 45.100 0.172 0.000 0.993 541 G HN 0.562 nan 8.290 nan 0.000 0.553 542 L N 1.141 122.588 121.223 0.374 0.000 2.628 542 L HA 0.239 4.576 4.340 -0.005 0.000 0.229 542 L C 1.223 178.401 176.870 0.513 0.000 1.137 542 L CA 0.128 55.090 54.840 0.204 0.000 0.909 542 L CB -0.077 41.994 42.059 0.019 0.000 1.137 542 L HN 0.394 nan 8.230 nan 0.000 0.470 543 N N 1.467 120.490 118.700 0.539 0.000 3.245 543 N HA 0.199 4.936 4.740 -0.005 0.000 0.296 543 N C -0.708 175.093 175.510 0.485 0.000 1.254 543 N CA 0.020 53.410 53.050 0.568 0.000 1.190 543 N CB 0.017 38.706 38.487 0.337 0.000 1.460 543 N HN 0.092 nan 8.380 nan 0.000 0.538 544 V N -1.424 118.845 119.914 0.593 0.000 3.206 544 V HA 0.767 4.884 4.120 -0.005 0.000 0.305 544 V C -2.792 173.565 176.094 0.438 0.000 1.257 544 V CA -2.506 60.072 62.300 0.465 0.000 1.057 544 V CB 1.669 33.751 31.823 0.432 0.000 1.075 544 V HN -0.031 nan 8.190 nan 0.000 0.443 545 P HA 0.564 nan 4.420 nan 0.000 0.266 545 P C -0.592 176.763 177.300 0.092 0.000 1.195 545 P CA 0.601 63.780 63.100 0.131 0.000 0.768 545 P CB 0.751 32.526 31.700 0.125 0.000 0.838 546 A N 2.841 125.597 122.820 -0.106 0.000 2.612 546 A HA 0.655 4.972 4.320 -0.005 0.000 0.293 546 A C -1.307 176.100 177.584 -0.296 0.000 1.075 546 A CA -0.580 51.312 52.037 -0.242 0.000 0.680 546 A CB 0.981 19.738 19.000 -0.406 0.000 1.279 546 A HN 0.388 nan 8.150 nan 0.000 0.411 547 I N 1.575 121.954 120.570 -0.318 0.000 2.377 547 I HA 0.453 4.620 4.170 -0.005 0.000 0.293 547 I C -0.759 175.087 176.117 -0.451 0.000 0.987 547 I CA -0.367 60.717 61.300 -0.360 0.000 1.185 547 I CB 1.391 39.239 38.000 -0.252 0.000 1.341 547 I HN 0.465 nan 8.210 nan 0.000 0.455 548 I N 4.856 125.009 120.570 -0.694 0.000 2.509 548 I HA 0.376 4.543 4.170 -0.005 0.000 0.293 548 I C -0.416 175.244 176.117 -0.762 0.000 1.020 548 I CA -0.400 60.442 61.300 -0.763 0.000 1.088 548 I CB 2.372 39.725 38.000 -1.078 0.000 1.267 548 I HN 0.446 nan 8.210 nan 0.000 0.430 549 T N 6.612 120.935 114.554 -0.385 0.000 2.812 549 T HA 0.619 4.966 4.350 -0.005 0.000 0.282 549 T C -0.450 174.230 174.700 -0.035 0.000 0.990 549 T CA -0.464 61.510 62.100 -0.211 0.000 0.960 549 T CB 1.174 69.977 68.868 -0.109 0.000 0.948 549 T HN 0.257 nan 8.240 nan 0.000 0.438 550 L N 2.951 124.225 121.223 0.085 0.000 2.346 550 L HA 0.563 4.900 4.340 -0.005 0.000 0.276 550 L C 0.234 177.237 176.870 0.222 0.000 1.006 550 L CA -0.938 54.043 54.840 0.235 0.000 0.817 550 L CB 1.998 44.281 42.059 0.374 0.000 1.272 550 L HN 0.567 nan 8.230 nan 0.000 0.421 551 E N 2.205 122.496 120.200 0.151 0.000 2.227 551 E HA 0.302 4.649 4.350 -0.005 0.000 0.268 551 E C -0.466 176.168 176.600 0.058 0.000 0.990 551 E CA -0.740 55.702 56.400 0.070 0.000 0.856 551 E CB 0.833 30.534 29.700 0.002 0.000 1.159 551 E HN 0.504 nan 8.360 nan 0.000 0.401 552 N N -0.264 118.432 118.700 -0.007 0.000 2.735 552 N HA -0.154 4.583 4.740 -0.005 0.000 0.248 552 N C -1.079 174.400 175.510 -0.053 0.000 1.083 552 N CA 0.437 53.484 53.050 -0.004 0.000 0.703 552 N CB -1.413 37.139 38.487 0.109 0.000 1.005 552 N HN 0.125 nan 8.380 nan 0.000 0.550 553 V N 1.246 121.083 119.914 -0.128 0.000 2.407 553 V HA 0.470 4.587 4.120 -0.005 0.000 0.278 553 V C 0.027 176.051 176.094 -0.117 0.000 1.037 553 V CA -0.115 62.234 62.300 0.082 0.000 0.900 553 V CB 0.613 32.660 31.823 0.372 0.000 0.983 553 V HN 0.153 nan 8.190 nan 0.000 0.459 554 Y N 4.990 125.342 120.300 0.088 0.000 2.588 554 Y HA 0.566 5.113 4.550 -0.006 0.000 0.343 554 Y C -2.198 173.132 175.900 -0.950 0.000 1.065 554 Y CA -2.239 55.709 58.100 -0.254 0.000 1.038 554 Y CB 2.049 40.448 38.460 -0.101 0.000 1.297 554 Y HN 0.424 nan 8.280 nan 0.000 0.467 555 P HA 0.242 nan 4.420 nan 0.000 0.277 555 P C -0.477 176.524 177.300 -0.499 0.000 1.276 555 P CA -0.249 62.139 63.100 -1.187 0.000 0.788 555 P CB 0.963 32.045 31.700 -1.030 0.000 1.114 562 K N 1.086 121.449 120.400 -0.062 0.000 2.143 562 K HA 0.690 5.007 4.320 -0.005 0.000 0.239 562 K C -1.686 174.859 176.600 -0.092 0.000 1.048 562 K CA -0.144 56.105 56.287 -0.063 0.000 0.867 562 K CB -0.975 31.488 32.500 -0.062 0.000 1.088 562 K HN 0.356 nan 8.250 nan 0.000 0.510 566 D N 2.571 122.992 120.400 0.035 0.000 2.393 566 D HA 0.042 4.679 4.640 -0.005 0.000 0.232 566 D C 0.979 177.429 176.300 0.250 0.000 1.192 566 D CA 0.300 54.347 54.000 0.078 0.000 0.882 566 D CB 1.247 42.050 40.800 0.005 0.000 1.038 566 D HN 0.240 nan 8.370 nan 0.000 0.499 567 T N -0.623 114.023 114.554 0.153 0.000 3.148 567 T HA -0.105 4.241 4.350 -0.005 0.000 0.253 567 T C 1.686 176.454 174.700 0.113 0.000 1.134 567 T CA 0.859 62.948 62.100 -0.018 0.000 1.051 567 T CB -0.322 68.298 68.868 -0.414 0.000 0.959 567 T HN 0.397 nan 8.240 nan 0.000 0.525 568 T N -1.321 113.326 114.554 0.155 0.000 3.055 568 T HA 0.185 4.532 4.350 -0.005 0.000 0.265 568 T C 1.386 176.155 174.700 0.114 0.000 1.111 568 T CA 0.779 62.984 62.100 0.174 0.000 1.118 568 T CB -0.621 68.313 68.868 0.111 0.000 0.909 568 T HN 0.578 nan 8.240 nan 0.000 0.501 569 K N 1.759 122.207 120.400 0.079 0.000 2.751 569 K HA 0.453 4.770 4.320 -0.005 0.000 0.252 569 K C 0.778 177.399 176.600 0.035 0.000 1.277 569 K CA -0.228 56.015 56.287 -0.074 0.000 1.226 569 K CB -1.969 30.487 32.500 -0.074 0.000 1.658 569 K HN 0.693 nan 8.250 nan 0.000 0.303 570 F N -0.652 119.405 119.950 0.178 0.000 2.161 570 F HA -0.059 4.465 4.527 -0.005 0.000 0.300 570 F C 2.199 178.106 175.800 0.179 0.000 1.089 570 F CA 0.951 59.066 58.000 0.191 0.000 1.282 570 F CB -0.783 38.290 39.000 0.121 0.000 1.010 570 F HN 0.283 nan 8.300 nan 0.000 0.485 571 A N 0.488 123.237 122.820 -0.117 0.000 1.902 571 A HA -0.158 4.158 4.320 -0.005 0.000 0.217 571 A C 2.233 179.840 177.584 0.040 0.000 1.181 571 A CA 1.729 53.789 52.037 0.039 0.000 0.623 571 A CB -0.923 18.012 19.000 -0.109 0.000 0.818 571 A HN 0.550 nan 8.150 nan 0.000 0.443 572 E N -1.366 118.808 120.200 -0.043 0.000 2.106 572 E HA -0.124 4.223 4.350 -0.005 0.000 0.192 572 E C 1.615 178.192 176.600 -0.038 0.000 0.984 572 E CA 0.960 57.308 56.400 -0.087 0.000 0.806 572 E CB -0.232 29.344 29.700 -0.207 0.000 0.750 572 E HN 0.646 nan 8.360 nan 0.000 0.458 573 F N 1.598 121.591 119.950 0.071 0.000 2.171 573 F HA -0.193 4.331 4.527 -0.004 0.000 0.300 573 F C 2.374 178.298 175.800 0.207 0.000 1.090 573 F CA 1.338 59.444 58.000 0.177 0.000 1.293 573 F CB -0.166 38.942 39.000 0.179 0.000 1.013 573 F HN 0.005 nan 8.300 nan 0.000 0.486 574 Q N -0.608 119.392 119.800 0.334 0.000 2.119 574 Q HA -0.153 4.184 4.340 -0.005 0.000 0.201 574 Q C 2.386 178.461 176.000 0.126 0.000 0.972 574 Q CA 1.585 57.520 55.803 0.221 0.000 0.847 574 Q CB -0.413 28.447 28.738 0.202 0.000 0.903 574 Q HN 0.245 nan 8.270 nan 0.000 0.433 575 V N 0.454 120.427 119.914 0.099 0.000 2.343 575 V HA -0.252 3.865 4.120 -0.005 0.000 0.247 575 V C 1.889 178.007 176.094 0.040 0.000 1.051 575 V CA 1.750 64.075 62.300 0.043 0.000 1.036 575 V CB -0.558 31.275 31.823 0.018 0.000 0.654 575 V HN 0.333 nan 8.190 nan 0.000 0.451 576 F N 1.627 121.516 119.950 -0.101 0.000 2.102 576 F HA -0.186 4.338 4.527 -0.006 0.000 0.298 576 F C 2.195 177.853 175.800 -0.237 0.000 1.105 576 F CA 2.109 59.996 58.000 -0.188 0.000 1.239 576 F CB -0.606 38.273 39.000 -0.201 0.000 0.991 576 F HN 0.303 nan 8.300 nan 0.000 0.474 577 D N -0.342 119.978 120.400 -0.134 0.000 2.123 577 D HA -0.193 4.444 4.640 -0.005 0.000 0.196 577 D C 2.325 178.451 176.300 -0.291 0.000 0.992 577 D CA 1.549 55.424 54.000 -0.209 0.000 0.833 577 D CB -0.113 40.760 40.800 0.121 0.000 0.954 577 D HN 0.233 nan 8.370 nan 0.000 0.455 578 R N 0.010 120.394 120.500 -0.193 0.000 2.120 578 R HA -0.111 4.226 4.340 -0.005 0.000 0.234 578 R C 2.349 178.497 176.300 -0.254 0.000 1.123 578 R CA 1.052 57.026 56.100 -0.209 0.000 0.975 578 R CB -0.199 30.031 30.300 -0.117 0.000 0.866 578 R HN 0.213 nan 8.270 nan 0.000 0.446 579 K N 1.245 121.474 120.400 -0.286 0.000 2.009 579 K HA -0.150 4.166 4.320 -0.005 0.000 0.210 579 K C 2.068 178.428 176.600 -0.400 0.000 1.049 579 K CA 1.346 57.444 56.287 -0.314 0.000 0.929 579 K CB -0.106 32.195 32.500 -0.332 0.000 0.714 579 K HN 0.115 nan 8.250 nan 0.000 0.440 580 L N 0.401 121.265 121.223 -0.599 0.000 2.046 580 L HA -0.182 4.155 4.340 -0.005 0.000 0.208 580 L C 2.584 179.346 176.870 -0.180 0.000 1.077 580 L CA 1.309 55.836 54.840 -0.521 0.000 0.747 580 L CB -0.420 41.181 42.059 -0.763 0.000 0.896 580 L HN 0.198 nan 8.230 nan 0.000 0.432 581 R N 0.041 120.315 120.500 -0.377 0.000 2.152 581 R HA -0.068 4.269 4.340 -0.005 0.000 0.232 581 R C 1.473 177.659 176.300 -0.191 0.000 1.117 581 R CA 0.931 56.752 56.100 -0.464 0.000 0.981 581 R CB -0.239 29.667 30.300 -0.656 0.000 0.870 581 R HN 0.476 nan 8.270 nan 0.000 0.451 588 Y N 2.471 122.858 120.300 0.145 0.000 2.610 588 Y HA 0.107 4.654 4.550 -0.005 0.000 0.332 588 Y C 0.968 176.964 175.900 0.159 0.000 1.201 588 Y CA 0.824 59.054 58.100 0.217 0.000 1.465 588 Y CB 0.572 39.130 38.460 0.163 0.000 1.283 588 Y HN 0.625 nan 8.280 nan 0.000 0.563 589 I N 2.486 122.949 120.570 -0.179 0.000 3.366 589 I HA 0.085 4.252 4.170 -0.005 0.000 0.267 589 I C -0.013 175.856 176.117 -0.413 0.000 1.149 589 I CA 0.512 61.707 61.300 -0.175 0.000 1.436 589 I CB 0.364 38.295 38.000 -0.114 0.000 1.379 589 I HN 0.620 nan 8.210 nan 0.000 0.460 590 S N -0.910 114.385 115.700 -0.675 0.000 2.567 590 S HA 0.490 4.957 4.470 -0.005 0.000 0.270 590 S C -1.554 172.952 174.600 -0.156 0.000 1.152 590 S CA -0.619 57.319 58.200 -0.438 0.000 0.835 590 S CB 2.185 65.326 63.200 -0.099 0.000 1.115 590 S HN 0.137 nan 8.310 nan 0.000 0.459 591 Y N 1.786 122.076 120.300 -0.016 0.000 2.330 591 Y HA 0.605 5.152 4.550 -0.004 0.000 0.324 591 Y C -1.413 174.558 175.900 0.119 0.000 1.093 591 Y CA -0.752 57.427 58.100 0.133 0.000 1.103 591 Y CB 1.583 40.172 38.460 0.214 0.000 1.183 591 Y HN 0.909 nan 8.280 nan 0.000 0.433 592 N N 8.243 126.618 118.700 -0.542 0.000 2.469 592 N HA 0.361 5.097 4.740 -0.005 0.000 0.253 592 N C -2.320 172.729 175.510 -0.769 0.000 0.970 592 N CA -2.489 50.298 53.050 -0.438 0.000 0.940 592 N CB 2.166 40.556 38.487 -0.161 0.000 1.128 592 N HN 0.379 nan 8.380 nan 0.000 0.503 593 P HA -0.036 nan 4.420 nan 0.000 0.219 593 P C -0.247 176.626 177.300 -0.713 0.000 1.146 593 P CA 1.050 63.578 63.100 -0.953 0.000 0.808 593 P CB -0.036 30.762 31.700 -1.503 0.000 0.779 594 F N -0.163 119.629 119.950 -0.263 0.000 2.509 594 F HA 0.458 4.983 4.527 -0.004 0.000 0.350 594 F C 1.769 177.524 175.800 -0.075 0.000 1.220 594 F CA 0.659 58.589 58.000 -0.117 0.000 1.151 594 F CB -0.371 38.568 39.000 -0.103 0.000 1.379 594 F HN 0.056 nan 8.300 nan 0.000 0.610 595 G N 0.792 109.665 108.800 0.122 0.000 2.238 595 G HA2 -0.065 3.892 3.960 -0.005 0.000 0.217 595 G HA3 -0.065 3.892 3.960 -0.005 0.000 0.217 595 G C 0.835 175.685 174.900 -0.084 0.000 0.996 595 G CA -0.182 44.969 45.100 0.086 0.000 0.632 595 G HN 1.424 nan 8.290 nan 0.000 0.503 596 G N -0.101 108.501 108.800 -0.329 0.000 2.350 596 G HA2 0.052 4.009 3.960 -0.005 0.000 0.298 596 G HA3 0.052 4.009 3.960 -0.005 0.000 0.298 596 G C 0.076 174.876 174.900 -0.167 0.000 1.037 596 G CA 1.001 45.762 45.100 -0.565 0.000 1.074 596 G HN 1.555 nan 8.290 nan 0.000 0.511 597 T N 0.555 114.996 114.554 -0.188 0.000 2.762 597 T HA 0.382 4.729 4.350 -0.005 0.000 0.303 597 T C -0.375 174.460 174.700 0.224 0.000 0.977 597 T CA -0.263 61.855 62.100 0.030 0.000 0.961 597 T CB 0.922 69.771 68.868 -0.032 0.000 0.944 597 T HN 0.470 nan 8.240 nan 0.000 0.481 598 W N 4.491 125.913 121.300 0.203 0.000 2.329 598 W HA 0.505 5.161 4.660 -0.006 0.000 0.312 598 W C -0.723 175.914 176.519 0.196 0.000 1.054 598 W CA -0.933 56.593 57.345 0.301 0.000 1.245 598 W CB 0.514 30.194 29.460 0.366 0.000 1.255 598 W HN 0.400 nan 8.180 nan 0.000 0.436 599 T N 8.147 122.760 114.554 0.098 0.000 2.797 599 T HA 0.707 5.054 4.350 -0.005 0.000 0.279 599 T C -0.974 173.611 174.700 -0.193 0.000 0.991 599 T CA -0.169 61.813 62.100 -0.197 0.000 0.979 599 T CB 0.788 69.568 68.868 -0.147 0.000 0.943 599 T HN 0.254 nan 8.240 nan 0.000 0.444 600 F N -0.319 119.371 119.950 -0.434 0.000 2.711 600 F HA 0.781 5.305 4.527 -0.005 0.000 0.313 600 F C -1.084 174.547 175.800 -0.281 0.000 1.141 600 F CA -1.526 56.269 58.000 -0.343 0.000 0.941 600 F CB 1.657 40.386 39.000 -0.452 0.000 1.349 600 F HN 0.387 nan 8.300 nan 0.000 0.464 601 K N 1.946 122.339 120.400 -0.012 0.000 2.221 601 K HA 0.764 5.081 4.320 -0.005 0.000 0.258 601 K C -1.494 175.077 176.600 -0.048 0.000 0.944 601 K CA -0.861 55.362 56.287 -0.106 0.000 0.823 601 K CB 2.103 34.556 32.500 -0.078 0.000 1.113 601 K HN 0.874 nan 8.250 nan 0.000 0.431 602 V N 0.860 120.660 119.914 -0.190 0.000 2.864 602 V HA 0.442 4.559 4.120 -0.005 0.000 0.314 602 V C 0.015 175.919 176.094 -0.318 0.000 1.073 602 V CA -0.831 61.295 62.300 -0.289 0.000 0.956 602 V CB 1.901 33.438 31.823 -0.476 0.000 1.023 602 V HN 0.822 nan 8.190 nan 0.000 0.435 603 N N 1.218 119.679 118.700 -0.399 0.000 2.422 603 N HA 0.149 4.886 4.740 -0.005 0.000 0.181 603 N C 0.037 175.413 175.510 -0.222 0.000 1.080 603 N CA 1.151 54.033 53.050 -0.280 0.000 0.893 603 N CB -0.306 38.045 38.487 -0.226 0.000 0.973 603 N HN 1.087 nan 8.380 nan 0.000 0.456 604 H N -4.220 114.770 119.070 -0.134 0.000 2.831 604 H HA 0.183 4.736 4.556 -0.005 0.000 0.263 604 H C -1.425 173.729 175.328 -0.289 0.000 1.457 604 H CA -0.837 55.187 56.048 -0.039 0.000 1.130 604 H CB -0.432 29.381 29.762 0.084 0.000 1.789 604 H HN -0.210 nan 8.280 nan 0.000 0.511 605 F N 0.448 120.642 119.950 0.407 0.000 2.855 605 F HA 0.328 4.851 4.527 -0.005 0.000 0.317 605 F C 0.479 176.452 175.800 0.288 0.000 1.169 605 F CA -0.426 57.754 58.000 0.300 0.000 1.299 605 F CB 0.432 39.594 39.000 0.271 0.000 0.962 605 F HN 0.305 nan 8.300 nan 0.000 0.506 606 E N 0.000 120.476 120.200 0.461 0.000 2.725 606 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 606 E CA 0.000 56.518 56.400 0.197 0.000 0.976 606 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 606 E HN 0.000 nan 8.360 nan 0.000 0.440