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 3lud_1_C DATA FIRST_RESID 440 DATA SEQUENCE KQFHTGIEIK VWAIACFAPQ RQCTEVHLKS FTEQLRKISR DAGMPIQGQP DATA SEQUENCE CFCKYAQGAD SVEPMFRHLK NTYAGLQLVV VILPGKTPVY AEVKRVGDTV DATA SEQUENCE LGMATQCVQM KNVQRTTPQT LSNLCLKINV KLG 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 440 K HA 0.000 nan 4.320 nan 0.000 0.191 440 K C 0.000 176.583 176.600 -0.028 0.000 0.988 440 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 440 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 441 Q N 1.900 121.660 119.800 -0.068 0.000 2.417 441 Q HA 0.282 4.620 4.340 -0.003 0.000 0.241 441 Q C -0.500 175.395 176.000 -0.174 0.000 1.008 441 Q CA -0.410 55.346 55.803 -0.080 0.000 0.901 441 Q CB 0.526 29.214 28.738 -0.082 0.000 1.259 441 Q HN 0.525 nan 8.270 nan 0.000 0.489 442 F N 1.832 121.643 119.950 -0.231 0.000 2.396 442 F HA 0.133 4.657 4.527 -0.003 0.000 0.343 442 F C -0.078 175.560 175.800 -0.270 0.000 1.104 442 F CA -0.395 57.476 58.000 -0.215 0.000 1.161 442 F CB 0.605 39.546 39.000 -0.098 0.000 1.146 442 F HN 0.419 nan 8.300 nan 0.000 0.522 443 H N 3.735 122.438 119.070 -0.610 0.000 2.527 443 H HA 0.264 4.819 4.556 -0.001 0.000 0.321 443 H C 0.162 175.210 175.328 -0.467 0.000 1.087 443 H CA -0.240 55.566 56.048 -0.404 0.000 1.337 443 H CB 1.101 30.677 29.762 -0.311 0.000 1.440 443 H HN 0.633 nan 8.280 nan 0.000 0.490 444 T N -1.412 113.136 114.554 -0.010 0.000 2.936 444 T HA 0.462 4.810 4.350 -0.003 0.000 0.282 444 T C 1.288 176.000 174.700 0.020 0.000 1.003 444 T CA -0.251 61.887 62.100 0.062 0.000 1.005 444 T CB 1.632 70.574 68.868 0.124 0.000 1.097 444 T HN 0.736 nan 8.240 nan 0.000 0.532 445 G N 0.407 109.227 108.800 0.033 0.000 2.179 445 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.260 445 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.260 445 G C 0.151 175.044 174.900 -0.012 0.000 0.977 445 G CA 0.019 45.126 45.100 0.011 0.000 0.641 445 G HN 0.927 nan 8.290 nan 0.000 0.533 446 I N 1.184 121.735 120.570 -0.033 0.000 2.598 446 I HA 0.325 4.493 4.170 -0.003 0.000 0.284 446 I C 0.371 176.469 176.117 -0.031 0.000 1.140 446 I CA 0.554 61.823 61.300 -0.052 0.000 1.420 446 I CB 0.639 38.584 38.000 -0.092 0.000 1.387 446 I HN 0.157 nan 8.210 nan 0.000 0.553 447 E N 6.827 127.010 120.200 -0.028 0.000 2.241 447 E HA 0.478 4.826 4.350 -0.003 0.000 0.263 447 E C -1.054 175.534 176.600 -0.021 0.000 0.882 447 E CA -0.520 55.869 56.400 -0.019 0.000 0.769 447 E CB 2.320 32.019 29.700 -0.001 0.000 1.185 447 E HN 0.448 nan 8.360 nan 0.000 0.415 448 I N 4.105 124.652 120.570 -0.039 0.000 2.307 448 I HA 0.168 4.336 4.170 -0.003 0.000 0.287 448 I C 0.967 177.123 176.117 0.064 0.000 1.054 448 I CA -0.300 60.983 61.300 -0.029 0.000 1.218 448 I CB 0.580 38.490 38.000 -0.150 0.000 1.398 448 I HN 0.362 nan 8.210 nan 0.000 0.475 449 K N 4.178 124.647 120.400 0.114 0.000 2.287 449 K HA 0.242 4.561 4.320 -0.003 0.000 0.199 449 K C 0.223 176.956 176.600 0.221 0.000 1.061 449 K CA 0.754 57.133 56.287 0.153 0.000 0.976 449 K CB 0.727 33.279 32.500 0.088 0.000 0.898 449 K HN 0.318 nan 8.250 nan 0.000 0.492 450 V N 4.200 124.230 119.914 0.194 0.000 2.304 450 V HA 0.286 4.405 4.120 -0.003 0.000 0.278 450 V C -0.716 175.500 176.094 0.203 0.000 1.018 450 V CA -0.820 61.565 62.300 0.142 0.000 0.814 450 V CB 0.617 32.489 31.823 0.082 0.000 1.021 450 V HN 0.241 nan 8.190 nan 0.000 0.440 451 W N 3.602 124.862 121.300 -0.067 0.000 3.118 451 W HA 0.928 5.588 4.660 -0.001 0.000 0.328 451 W C -1.105 175.358 176.519 -0.093 0.000 1.239 451 W CA -1.353 55.945 57.345 -0.079 0.000 1.176 451 W CB 1.828 31.262 29.460 -0.043 0.000 1.433 451 W HN 0.571 nan 8.180 nan 0.000 0.562 452 A N 2.495 125.260 122.820 -0.092 0.000 2.454 452 A HA 0.867 5.185 4.320 -0.003 0.000 0.302 452 A C -1.551 176.028 177.584 -0.008 0.000 1.079 452 A CA -1.008 50.900 52.037 -0.215 0.000 0.731 452 A CB 1.773 20.634 19.000 -0.232 0.000 1.299 452 A HN 0.590 nan 8.150 nan 0.000 0.413 453 I N 1.063 121.634 120.570 0.001 0.000 2.404 453 I HA 0.569 4.737 4.170 -0.003 0.000 0.293 453 I C 0.270 176.484 176.117 0.162 0.000 0.992 453 I CA -0.459 60.900 61.300 0.097 0.000 1.149 453 I CB 2.030 40.038 38.000 0.013 0.000 1.315 453 I HN 0.703 nan 8.210 nan 0.000 0.446 454 A N 5.429 128.368 122.820 0.199 0.000 2.323 454 A HA 0.445 4.764 4.320 -0.003 0.000 0.305 454 A C -0.817 176.850 177.584 0.139 0.000 1.275 454 A CA -0.383 51.787 52.037 0.222 0.000 0.804 454 A CB 1.009 20.285 19.000 0.460 0.000 1.152 454 A HN 0.820 nan 8.150 nan 0.000 0.487 455 C N 3.746 122.982 119.300 -0.107 0.000 2.223 455 C HA 0.600 5.059 4.460 -0.003 0.000 0.324 455 C C 0.512 175.464 174.990 -0.062 0.000 1.196 455 C CA -0.449 58.516 59.018 -0.087 0.000 1.628 455 C CB -1.814 25.715 27.740 -0.352 0.000 2.229 455 C HN 0.818 nan 8.230 nan 0.000 0.486 456 F N 3.558 123.562 119.950 0.091 0.000 2.797 456 F HA 0.276 4.801 4.527 -0.003 0.000 0.302 456 F C 1.723 177.583 175.800 0.100 0.000 1.130 456 F CA 0.368 58.429 58.000 0.101 0.000 1.387 456 F CB -0.133 38.913 39.000 0.076 0.000 1.107 456 F HN 0.723 nan 8.300 nan 0.000 0.577 457 A N 0.927 123.880 122.820 0.222 0.000 2.371 457 A HA 0.415 4.733 4.320 -0.003 0.000 0.257 457 A C -2.304 175.378 177.584 0.163 0.000 1.089 457 A CA -1.469 50.661 52.037 0.156 0.000 0.794 457 A CB -0.333 18.730 19.000 0.104 0.000 1.029 457 A HN -0.094 nan 8.150 nan 0.000 0.488 458 P HA 0.061 nan 4.420 nan 0.000 0.267 458 P C 0.547 177.804 177.300 -0.071 0.000 1.205 458 P CA -0.016 63.081 63.100 -0.004 0.000 0.765 458 P CB 0.583 32.272 31.700 -0.018 0.000 0.828 459 Q N 4.376 123.972 119.800 -0.340 0.000 2.133 459 Q HA -0.284 4.054 4.340 -0.003 0.000 0.208 459 Q C 1.965 177.846 176.000 -0.198 0.000 0.991 459 Q CA 1.924 57.382 55.803 -0.574 0.000 0.867 459 Q CB -0.133 28.015 28.738 -0.982 0.000 0.911 459 Q HN 0.391 nan 8.270 nan 0.000 0.417 460 R N -0.608 119.805 120.500 -0.146 0.000 2.189 460 R HA -0.144 4.194 4.340 -0.003 0.000 0.223 460 R C 1.625 177.907 176.300 -0.031 0.000 1.092 460 R CA 1.704 57.762 56.100 -0.069 0.000 0.989 460 R CB -0.077 30.187 30.300 -0.061 0.000 0.876 460 R HN 0.410 nan 8.270 nan 0.000 0.457 461 Q N -0.550 119.225 119.800 -0.042 0.000 2.349 461 Q HA 0.100 4.438 4.340 -0.003 0.000 0.209 461 Q C 0.146 176.072 176.000 -0.123 0.000 0.920 461 Q CA 0.437 56.205 55.803 -0.059 0.000 0.901 461 Q CB 0.976 29.686 28.738 -0.046 0.000 1.021 461 Q HN 0.271 nan 8.270 nan 0.000 0.519 462 C N 2.937 122.214 119.300 -0.038 0.000 2.816 462 C HA 0.357 4.816 4.460 -0.003 0.000 0.255 462 C C 0.735 175.868 174.990 0.239 0.000 1.141 462 C CA -0.687 58.321 59.018 -0.017 0.000 1.554 462 C CB -0.832 26.930 27.740 0.036 0.000 1.778 462 C HN 0.443 nan 8.230 nan 0.000 0.429 463 T N -0.186 114.619 114.554 0.418 0.000 2.766 463 T HA 0.137 4.486 4.350 -0.003 0.000 0.295 463 T C 1.190 176.090 174.700 0.334 0.000 1.024 463 T CA 0.181 62.494 62.100 0.355 0.000 1.018 463 T CB 0.760 69.796 68.868 0.280 0.000 1.002 463 T HN 0.755 nan 8.240 nan 0.000 0.532 464 E N -0.271 120.076 120.200 0.246 0.000 2.204 464 E HA -0.127 4.222 4.350 -0.003 0.000 0.195 464 E C 1.823 178.485 176.600 0.102 0.000 0.990 464 E CA 0.860 57.367 56.400 0.177 0.000 0.821 464 E CB -0.117 29.663 29.700 0.133 0.000 0.750 464 E HN 0.527 nan 8.360 nan 0.000 0.477 465 V N 0.099 120.038 119.914 0.043 0.000 2.871 465 V HA -0.154 3.965 4.120 -0.003 0.000 0.256 465 V C 1.383 177.454 176.094 -0.039 0.000 1.082 465 V CA 1.842 64.124 62.300 -0.030 0.000 1.105 465 V CB -0.382 31.377 31.823 -0.107 0.000 0.713 465 V HN 0.360 nan 8.190 nan 0.000 0.473 466 H N -0.392 118.731 119.070 0.090 0.000 2.333 466 H HA -0.017 4.537 4.556 -0.003 0.000 0.302 466 H C 2.187 177.598 175.328 0.139 0.000 1.075 466 H CA 2.142 58.249 56.048 0.099 0.000 1.348 466 H CB -0.083 29.724 29.762 0.075 0.000 1.393 466 H HN 0.335 nan 8.280 nan 0.000 0.509 467 L N 0.475 121.843 121.223 0.242 0.000 2.017 467 L HA -0.201 4.138 4.340 -0.003 0.000 0.208 467 L C 2.220 179.248 176.870 0.263 0.000 1.073 467 L CA 1.456 56.428 54.840 0.219 0.000 0.745 467 L CB -0.340 41.782 42.059 0.104 0.000 0.894 467 L HN 0.259 nan 8.230 nan 0.000 0.432 468 K N -0.623 119.876 120.400 0.164 0.000 2.097 468 K HA -0.134 4.185 4.320 -0.003 0.000 0.205 468 K C 2.437 179.116 176.600 0.132 0.000 1.050 468 K CA 1.424 57.787 56.287 0.126 0.000 0.938 468 K CB -0.154 32.386 32.500 0.067 0.000 0.718 468 K HN 0.138 nan 8.250 nan 0.000 0.442 469 S N 0.975 116.756 115.700 0.135 0.000 2.356 469 S HA -0.187 4.281 4.470 -0.003 0.000 0.223 469 S C 1.840 176.536 174.600 0.160 0.000 1.032 469 S CA 1.157 59.429 58.200 0.120 0.000 1.005 469 S CB -0.372 62.893 63.200 0.108 0.000 0.867 469 S HN 0.361 nan 8.310 nan 0.000 0.449 470 F N 2.249 122.253 119.950 0.090 0.000 2.126 470 F HA -0.110 4.416 4.527 -0.002 0.000 0.299 470 F C 2.283 178.141 175.800 0.098 0.000 1.096 470 F CA 2.247 60.303 58.000 0.094 0.000 1.255 470 F CB -1.115 37.952 39.000 0.110 0.000 0.997 470 F HN 0.197 nan 8.300 nan 0.000 0.479 471 T N -0.117 114.472 114.554 0.058 0.000 2.708 471 T HA -0.236 4.112 4.350 -0.003 0.000 0.266 471 T C 1.657 176.325 174.700 -0.054 0.000 1.037 471 T CA 1.654 63.754 62.100 0.001 0.000 1.146 471 T CB -0.406 68.611 68.868 0.247 0.000 0.865 471 T HN 0.349 nan 8.240 nan 0.000 0.435 472 E N 1.060 121.260 120.200 0.000 0.000 2.118 472 E HA -0.158 4.191 4.350 -0.003 0.000 0.195 472 E C 2.301 178.867 176.600 -0.056 0.000 0.992 472 E CA 1.261 57.657 56.400 -0.007 0.000 0.804 472 E CB -0.233 29.477 29.700 0.017 0.000 0.741 472 E HN 0.295 nan 8.360 nan 0.000 0.458 473 Q N -0.323 119.422 119.800 -0.092 0.000 2.123 473 Q HA -0.070 4.269 4.340 -0.003 0.000 0.199 473 Q C 2.231 178.125 176.000 -0.176 0.000 0.966 473 Q CA 0.870 56.610 55.803 -0.106 0.000 0.845 473 Q CB -0.446 28.249 28.738 -0.073 0.000 0.907 473 Q HN 0.337 nan 8.270 nan 0.000 0.439 474 L N 0.988 122.020 121.223 -0.320 0.000 2.056 474 L HA -0.109 4.229 4.340 -0.003 0.000 0.207 474 L C 2.420 179.160 176.870 -0.217 0.000 1.078 474 L CA 1.635 56.267 54.840 -0.347 0.000 0.749 474 L CB -0.438 41.278 42.059 -0.572 0.000 0.901 474 L HN 0.050 nan 8.230 nan 0.000 0.433 475 R N -0.137 120.267 120.500 -0.161 0.000 2.094 475 R HA -0.187 4.151 4.340 -0.003 0.000 0.239 475 R C 2.259 178.516 176.300 -0.072 0.000 1.137 475 R CA 1.749 57.795 56.100 -0.090 0.000 0.943 475 R CB -0.225 30.060 30.300 -0.025 0.000 0.850 475 R HN 0.365 nan 8.270 nan 0.000 0.433 476 K N 0.464 120.826 120.400 -0.063 0.000 2.009 476 K HA -0.165 4.154 4.320 -0.003 0.000 0.210 476 K C 2.203 178.774 176.600 -0.049 0.000 1.049 476 K CA 1.239 57.499 56.287 -0.045 0.000 0.929 476 K CB -0.595 31.883 32.500 -0.037 0.000 0.714 476 K HN 0.307 nan 8.250 nan 0.000 0.440 477 I N 1.685 122.217 120.570 -0.063 0.000 2.315 477 I HA -0.273 3.895 4.170 -0.003 0.000 0.248 477 I C 2.427 178.515 176.117 -0.049 0.000 1.117 477 I CA 1.343 62.610 61.300 -0.055 0.000 1.404 477 I CB -0.089 37.877 38.000 -0.057 0.000 1.071 477 I HN 0.180 nan 8.210 nan 0.000 0.419 478 S N 0.774 116.436 115.700 -0.063 0.000 2.383 478 S HA -0.271 4.197 4.470 -0.003 0.000 0.227 478 S C 2.175 176.763 174.600 -0.020 0.000 1.026 478 S CA 1.186 59.359 58.200 -0.044 0.000 0.981 478 S CB -0.578 62.563 63.200 -0.100 0.000 0.818 478 S HN 0.517 nan 8.310 nan 0.000 0.472 479 R N 1.566 122.046 120.500 -0.033 0.000 2.083 479 R HA -0.141 4.198 4.340 -0.003 0.000 0.237 479 R C 1.552 177.846 176.300 -0.010 0.000 1.137 479 R CA 2.128 58.218 56.100 -0.016 0.000 0.951 479 R CB -0.690 29.599 30.300 -0.018 0.000 0.851 479 R HN 0.311 nan 8.270 nan 0.000 0.434 480 D N 0.170 120.556 120.400 -0.023 0.000 2.178 480 D HA -0.107 4.531 4.640 -0.003 0.000 0.201 480 D C 1.259 177.533 176.300 -0.042 0.000 0.980 480 D CA 1.580 55.561 54.000 -0.031 0.000 0.842 480 D CB -0.100 40.677 40.800 -0.039 0.000 0.948 480 D HN 0.469 nan 8.370 nan 0.000 0.472 481 A N -0.420 122.378 122.820 -0.037 0.000 2.278 481 A HA 0.447 4.766 4.320 -0.003 0.000 0.212 481 A C 1.566 179.169 177.584 0.030 0.000 1.213 481 A CA 0.724 52.712 52.037 -0.083 0.000 0.840 481 A CB -0.344 18.602 19.000 -0.091 0.000 0.866 481 A HN 0.194 nan 8.150 nan 0.000 0.489 482 G N 0.043 108.883 108.800 0.066 0.000 2.221 482 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.265 482 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.265 482 G C 0.179 175.190 174.900 0.185 0.000 1.041 482 G CA 0.683 45.854 45.100 0.119 0.000 0.807 482 G HN 1.320 nan 8.290 nan 0.000 0.502 483 M N -1.797 117.894 119.600 0.152 0.000 2.720 483 M HA 0.424 4.903 4.480 -0.003 0.000 0.250 483 M C -2.979 173.324 176.300 0.004 0.000 1.280 483 M CA -2.017 53.329 55.300 0.077 0.000 0.579 483 M CB 1.666 34.318 32.600 0.087 0.000 1.469 483 M HN -0.082 nan 8.290 nan 0.000 0.416 484 P HA 0.201 nan 4.420 nan 0.000 0.267 484 P C -0.664 176.589 177.300 -0.079 0.000 1.209 484 P CA 0.536 63.616 63.100 -0.033 0.000 0.763 484 P CB 0.731 32.425 31.700 -0.010 0.000 0.816 485 I N 3.073 123.560 120.570 -0.139 0.000 2.304 485 I HA 0.151 4.319 4.170 -0.003 0.000 0.291 485 I C 1.212 177.273 176.117 -0.093 0.000 1.018 485 I CA -0.708 60.442 61.300 -0.249 0.000 1.260 485 I CB 0.839 38.529 38.000 -0.516 0.000 1.390 485 I HN 0.305 nan 8.210 nan 0.000 0.475 486 Q N 4.272 124.105 119.800 0.054 0.000 2.315 486 Q HA -0.023 4.316 4.340 -0.003 0.000 0.289 486 Q C 1.216 177.422 176.000 0.343 0.000 1.044 486 Q CA 0.432 56.353 55.803 0.196 0.000 0.920 486 Q CB 1.232 30.112 28.738 0.236 0.000 1.214 486 Q HN 0.937 nan 8.270 nan 0.000 0.392 487 G N 3.071 111.995 108.800 0.206 0.000 2.498 487 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.219 487 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.219 487 G C 0.430 175.456 174.900 0.209 0.000 1.119 487 G CA 0.431 45.651 45.100 0.200 0.000 0.766 487 G HN 0.540 nan 8.290 nan 0.000 0.552 488 Q N 0.950 120.847 119.800 0.162 0.000 2.357 488 Q HA 0.412 4.751 4.340 -0.003 0.000 0.266 488 Q C -2.614 173.273 176.000 -0.189 0.000 1.021 488 Q CA -2.698 53.109 55.803 0.006 0.000 0.784 488 Q CB 2.645 31.382 28.738 -0.002 0.000 1.243 488 Q HN 0.013 nan 8.270 nan 0.000 0.465 489 P HA 0.014 nan 4.420 nan 0.000 0.275 489 P C 0.628 177.613 177.300 -0.525 0.000 1.228 489 P CA -0.226 62.250 63.100 -1.040 0.000 0.786 489 P CB 1.007 31.958 31.700 -1.250 0.000 0.927 490 C N 1.761 120.768 119.300 -0.490 0.000 2.425 490 C HA 0.148 4.607 4.460 -0.003 0.000 0.277 490 C C 0.916 175.763 174.990 -0.240 0.000 1.280 490 C CA 0.120 58.955 59.018 -0.305 0.000 1.744 490 C CB -1.683 25.797 27.740 -0.433 0.000 1.989 490 C HN 0.570 nan 8.230 nan 0.000 0.491 491 F N -0.204 119.424 119.950 -0.536 0.000 2.591 491 F HA 0.568 5.093 4.527 -0.003 0.000 0.309 491 F C -1.132 174.481 175.800 -0.313 0.000 1.098 491 F CA -0.858 56.928 58.000 -0.358 0.000 0.937 491 F CB 1.503 40.226 39.000 -0.461 0.000 1.250 491 F HN 0.215 nan 8.300 nan 0.000 0.447 492 C N 7.118 126.047 119.300 -0.618 0.000 2.679 492 C HA 0.659 5.117 4.460 -0.003 0.000 0.354 492 C C -1.538 173.043 174.990 -0.682 0.000 1.067 492 C CA -0.377 58.346 59.018 -0.490 0.000 1.317 492 C CB 0.160 27.706 27.740 -0.323 0.000 1.843 492 C HN 0.995 nan 8.230 nan 0.000 0.459 493 K N 3.578 123.592 120.400 -0.643 0.000 2.480 493 K HA 0.523 4.841 4.320 -0.003 0.000 0.258 493 K C -1.683 174.698 176.600 -0.365 0.000 0.990 493 K CA -0.563 55.432 56.287 -0.486 0.000 0.857 493 K CB 2.058 34.257 32.500 -0.502 0.000 1.384 493 K HN 0.560 nan 8.250 nan 0.000 0.446 494 Y N 0.376 120.582 120.300 -0.156 0.000 2.310 494 Y HA 0.541 5.089 4.550 -0.002 0.000 0.326 494 Y C 0.258 176.015 175.900 -0.237 0.000 1.151 494 Y CA -0.233 57.764 58.100 -0.173 0.000 1.195 494 Y CB 1.795 40.181 38.460 -0.122 0.000 1.210 494 Y HN 0.634 nan 8.280 nan 0.000 0.483 495 A N 2.568 125.221 122.820 -0.280 0.000 2.569 495 A HA 0.806 5.124 4.320 -0.003 0.000 0.290 495 A C -1.628 175.762 177.584 -0.323 0.000 1.136 495 A CA -0.994 50.786 52.037 -0.427 0.000 0.710 495 A CB 1.884 20.371 19.000 -0.855 0.000 1.303 495 A HN 0.654 nan 8.150 nan 0.000 0.413 496 Q N 0.824 120.583 119.800 -0.069 0.000 2.263 496 Q HA 0.568 4.906 4.340 -0.003 0.000 0.266 496 Q C -0.087 176.045 176.000 0.221 0.000 1.002 496 Q CA -0.443 55.431 55.803 0.119 0.000 0.790 496 Q CB 1.731 30.503 28.738 0.056 0.000 1.272 496 Q HN 2.498 nan 8.270 nan 0.000 0.435 497 G N 0.922 109.906 108.800 0.305 0.000 2.721 497 G HA2 -0.023 3.936 3.960 -0.003 0.000 0.686 497 G HA3 -0.023 3.936 3.960 -0.003 0.000 0.686 497 G C 0.545 175.537 174.900 0.152 0.000 1.236 497 G CA -0.195 45.014 45.100 0.182 0.000 0.786 497 G HN 0.932 nan 8.290 nan 0.000 0.616 498 A N 0.764 123.591 122.820 0.011 0.000 1.986 498 A HA -0.062 4.256 4.320 -0.003 0.000 0.220 498 A C 2.202 179.761 177.584 -0.042 0.000 1.171 498 A CA 2.553 54.540 52.037 -0.083 0.000 0.640 498 A CB -0.449 18.502 19.000 -0.081 0.000 0.811 498 A HN 1.543 nan 8.150 nan 0.000 0.451 499 D N -0.453 119.954 120.400 0.012 0.000 2.310 499 D HA -0.051 4.587 4.640 -0.003 0.000 0.212 499 D C 1.552 177.872 176.300 0.034 0.000 0.965 499 D CA 1.327 55.334 54.000 0.011 0.000 0.879 499 D CB -0.667 40.143 40.800 0.017 0.000 0.921 499 D HN 0.322 nan 8.370 nan 0.000 0.510 500 S N -0.354 115.409 115.700 0.104 0.000 2.496 500 S HA 0.016 4.485 4.470 -0.003 0.000 0.224 500 S C 2.160 176.828 174.600 0.114 0.000 0.996 500 S CA 0.098 58.378 58.200 0.133 0.000 0.927 500 S CB 0.105 63.419 63.200 0.191 0.000 0.774 500 S HN 0.165 nan 8.310 nan 0.000 0.524 501 V N 2.073 122.004 119.914 0.027 0.000 2.231 501 V HA -0.263 3.855 4.120 -0.003 0.000 0.248 501 V C 2.485 178.337 176.094 -0.403 0.000 1.054 501 V CA 2.302 64.423 62.300 -0.298 0.000 1.015 501 V CB -0.592 30.912 31.823 -0.532 0.000 0.638 501 V HN 0.547 nan 8.190 nan 0.000 0.444 502 E N 0.236 120.306 120.200 -0.217 0.000 2.047 502 E HA -0.177 4.172 4.350 -0.003 0.000 0.191 502 E C -0.109 176.495 176.600 0.008 0.000 0.987 502 E CA 1.452 57.790 56.400 -0.104 0.000 0.799 502 E CB -0.834 28.834 29.700 -0.054 0.000 0.752 502 E HN 0.489 nan 8.360 nan 0.000 0.449 503 P HA -0.187 nan 4.420 nan 0.000 0.215 503 P C 1.522 178.895 177.300 0.122 0.000 1.153 503 P CA 1.454 64.592 63.100 0.064 0.000 0.853 503 P CB -0.146 31.582 31.700 0.047 0.000 0.788 504 M N -2.277 117.403 119.600 0.135 0.000 2.156 504 M HA -0.118 4.360 4.480 -0.003 0.000 0.264 504 M C 1.613 178.120 176.300 0.344 0.000 1.067 504 M CA 1.862 57.298 55.300 0.227 0.000 1.131 504 M CB -0.359 32.391 32.600 0.251 0.000 1.368 504 M HN -0.225 nan 8.290 nan 0.000 0.416 505 F N 0.985 120.971 119.950 0.061 0.000 2.134 505 F HA -0.103 4.422 4.527 -0.002 0.000 0.299 505 F C 2.514 178.321 175.800 0.012 0.000 1.097 505 F CA 1.230 59.240 58.000 0.018 0.000 1.264 505 F CB -1.182 37.832 39.000 0.023 0.000 1.001 505 F HN 0.195 nan 8.300 nan 0.000 0.479 506 R N -0.896 119.744 120.500 0.232 0.000 2.091 506 R HA -0.219 4.119 4.340 -0.003 0.000 0.238 506 R C 2.086 178.450 176.300 0.107 0.000 1.136 506 R CA 1.745 57.925 56.100 0.133 0.000 0.959 506 R CB -0.874 29.491 30.300 0.108 0.000 0.856 506 R HN 0.356 nan 8.270 nan 0.000 0.437 507 H N 0.859 119.964 119.070 0.057 0.000 2.353 507 H HA -0.022 4.532 4.556 -0.002 0.000 0.300 507 H C 1.965 177.301 175.328 0.013 0.000 1.090 507 H CA 1.458 57.525 56.048 0.031 0.000 1.327 507 H CB -0.121 29.670 29.762 0.048 0.000 1.383 507 H HN 0.047 nan 8.280 nan 0.000 0.508 508 L N 0.251 121.444 121.223 -0.051 0.000 1.994 508 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 508 L C 2.681 179.524 176.870 -0.045 0.000 1.071 508 L CA 1.896 56.664 54.840 -0.119 0.000 0.745 508 L CB -0.504 41.408 42.059 -0.245 0.000 0.892 508 L HN 0.319 nan 8.230 nan 0.000 0.431 509 K N 0.134 120.504 120.400 -0.051 0.000 2.103 509 K HA -0.190 4.128 4.320 -0.003 0.000 0.207 509 K C 1.728 178.293 176.600 -0.058 0.000 1.048 509 K CA 1.632 57.896 56.287 -0.039 0.000 0.930 509 K CB 0.053 32.543 32.500 -0.016 0.000 0.716 509 K HN 0.271 nan 8.250 nan 0.000 0.444 510 N N -0.479 118.163 118.700 -0.097 0.000 2.446 510 N HA -0.038 4.701 4.740 -0.003 0.000 0.179 510 N C 0.909 176.291 175.510 -0.214 0.000 1.054 510 N CA 1.038 54.015 53.050 -0.122 0.000 0.905 510 N CB 0.340 38.772 38.487 -0.092 0.000 0.973 510 N HN 0.193 nan 8.380 nan 0.000 0.448 511 T N -1.292 113.055 114.554 -0.345 0.000 3.000 511 T HA 0.152 4.500 4.350 -0.003 0.000 0.248 511 T C -0.237 174.033 174.700 -0.716 0.000 1.034 511 T CA 0.267 62.010 62.100 -0.595 0.000 1.060 511 T CB 0.210 68.506 68.868 -0.953 0.000 0.983 511 T HN 0.098 nan 8.240 nan 0.000 0.482 512 Y N 1.989 122.194 120.300 -0.158 0.000 2.686 512 Y HA 0.663 5.211 4.550 -0.002 0.000 0.331 512 Y C 0.310 176.164 175.900 -0.078 0.000 0.996 512 Y CA -1.647 56.392 58.100 -0.102 0.000 1.293 512 Y CB 0.263 38.659 38.460 -0.106 0.000 1.092 512 Y HN 0.068 nan 8.280 nan 0.000 0.524 513 A N 1.534 124.365 122.820 0.018 0.000 2.520 513 A HA 0.440 4.759 4.320 -0.003 0.000 0.245 513 A C 1.436 179.045 177.584 0.042 0.000 1.072 513 A CA 1.000 53.045 52.037 0.013 0.000 0.761 513 A CB -0.540 18.453 19.000 -0.011 0.000 1.004 513 A HN 1.462 nan 8.150 nan 0.000 0.499 514 G N 1.184 110.002 108.800 0.029 0.000 2.194 514 G HA2 -0.182 3.777 3.960 -0.003 0.000 0.236 514 G HA3 -0.182 3.777 3.960 -0.003 0.000 0.236 514 G C 0.336 175.257 174.900 0.036 0.000 0.987 514 G CA 0.016 45.135 45.100 0.032 0.000 0.635 514 G HN 1.069 nan 8.290 nan 0.000 0.520 515 L N 1.103 122.350 121.223 0.039 0.000 2.700 515 L HA 0.027 4.365 4.340 -0.003 0.000 0.276 515 L C 1.557 178.430 176.870 0.005 0.000 1.200 515 L CA 1.122 55.971 54.840 0.016 0.000 0.951 515 L CB 0.547 42.597 42.059 -0.014 0.000 1.226 515 L HN 0.537 nan 8.230 nan 0.000 0.489 516 Q N 4.555 124.372 119.800 0.029 0.000 2.392 516 Q HA 0.313 4.652 4.340 -0.003 0.000 0.219 516 Q C -0.341 175.663 176.000 0.006 0.000 0.895 516 Q CA 0.313 56.126 55.803 0.015 0.000 0.929 516 Q CB 1.171 29.925 28.738 0.026 0.000 1.077 516 Q HN 0.564 nan 8.270 nan 0.000 0.532 517 L N 0.505 121.751 121.223 0.037 0.000 2.545 517 L HA 0.422 4.761 4.340 -0.003 0.000 0.258 517 L C -1.795 175.103 176.870 0.047 0.000 0.942 517 L CA -0.701 54.159 54.840 0.035 0.000 0.855 517 L CB 2.507 44.602 42.059 0.060 0.000 1.374 517 L HN -0.222 nan 8.230 nan 0.000 0.411 518 V N 4.196 124.092 119.914 -0.031 0.000 2.378 518 V HA 0.378 4.496 4.120 -0.003 0.000 0.288 518 V C -0.062 176.080 176.094 0.079 0.000 1.016 518 V CA -0.617 61.661 62.300 -0.036 0.000 0.840 518 V CB 1.958 33.592 31.823 -0.314 0.000 0.994 518 V HN 0.438 nan 8.190 nan 0.000 0.431 519 V N 6.222 126.267 119.914 0.218 0.000 2.406 519 V HA 0.377 4.495 4.120 -0.003 0.000 0.272 519 V C -0.017 176.218 176.094 0.234 0.000 1.043 519 V CA -0.308 62.141 62.300 0.248 0.000 0.915 519 V CB 1.616 33.672 31.823 0.389 0.000 0.988 519 V HN 0.625 nan 8.190 nan 0.000 0.466 520 V N 6.900 126.943 119.914 0.215 0.000 2.409 520 V HA 0.501 4.620 4.120 -0.003 0.000 0.291 520 V C -0.191 176.027 176.094 0.207 0.000 1.020 520 V CA -0.538 61.920 62.300 0.263 0.000 0.848 520 V CB 1.683 33.678 31.823 0.285 0.000 0.990 520 V HN 0.659 nan 8.190 nan 0.000 0.430 521 I N 5.877 126.568 120.570 0.202 0.000 2.331 521 I HA 0.440 4.608 4.170 -0.003 0.000 0.292 521 I C -0.377 175.843 176.117 0.171 0.000 0.998 521 I CA 0.011 61.379 61.300 0.113 0.000 1.267 521 I CB 1.181 39.188 38.000 0.012 0.000 1.386 521 I HN 0.393 nan 8.210 nan 0.000 0.476 522 L N 8.171 129.463 121.223 0.115 0.000 2.346 522 L HA 0.521 4.859 4.340 -0.003 0.000 0.276 522 L C -2.337 174.577 176.870 0.072 0.000 1.006 522 L CA -1.771 53.137 54.840 0.114 0.000 0.817 522 L CB 1.671 43.787 42.059 0.095 0.000 1.272 522 L HN 0.348 nan 8.230 nan 0.000 0.421 523 P HA 0.226 nan 4.420 nan 0.000 0.225 523 P C 0.410 177.728 177.300 0.029 0.000 1.830 523 P CA 0.094 63.223 63.100 0.048 0.000 1.051 523 P CB 0.650 32.388 31.700 0.063 0.000 1.929 524 G N 2.798 111.606 108.800 0.013 0.000 2.632 524 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.224 524 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.224 524 G C -1.027 173.869 174.900 -0.007 0.000 1.341 524 G CA -0.741 44.358 45.100 -0.002 0.000 0.880 524 G HN 0.526 nan 8.290 nan 0.000 0.566 525 K N 0.007 120.397 120.400 -0.017 0.000 2.378 525 K HA 0.634 4.953 4.320 -0.003 0.000 0.288 525 K C 0.265 176.863 176.600 -0.003 0.000 1.057 525 K CA 0.348 56.620 56.287 -0.025 0.000 0.971 525 K CB 1.259 33.740 32.500 -0.032 0.000 0.975 525 K HN 1.002 nan 8.250 nan 0.000 0.475 526 T N 1.335 115.895 114.554 0.010 0.000 2.894 526 T HA 0.427 4.775 4.350 -0.003 0.000 0.309 526 T C -2.194 172.520 174.700 0.024 0.000 1.208 526 T CA -1.826 60.284 62.100 0.017 0.000 1.016 526 T CB 1.241 70.121 68.868 0.019 0.000 1.192 526 T HN 0.307 nan 8.240 nan 0.000 0.491 527 P HA 0.074 nan 4.420 nan 0.000 0.234 527 P C 1.508 178.786 177.300 -0.037 0.000 1.167 527 P CA 0.263 63.362 63.100 -0.001 0.000 0.763 527 P CB 0.061 31.755 31.700 -0.011 0.000 0.835 528 V N -1.038 118.833 119.914 -0.071 0.000 2.343 528 V HA -0.278 3.840 4.120 -0.003 0.000 0.247 528 V C 2.188 178.181 176.094 -0.168 0.000 1.051 528 V CA 1.679 63.851 62.300 -0.214 0.000 1.036 528 V CB -1.242 30.379 31.823 -0.338 0.000 0.654 528 V HN 0.110 nan 8.190 nan 0.000 0.451 529 Y N 1.508 121.722 120.300 -0.142 0.000 2.128 529 Y HA -0.288 4.260 4.550 -0.003 0.000 0.284 529 Y C 2.393 178.249 175.900 -0.073 0.000 1.154 529 Y CA 1.890 59.936 58.100 -0.091 0.000 1.149 529 Y CB -0.544 37.887 38.460 -0.048 0.000 0.976 529 Y HN 0.156 nan 8.280 nan 0.000 0.505 530 A N -0.254 122.569 122.820 0.005 0.000 1.933 530 A HA -0.201 4.118 4.320 -0.003 0.000 0.218 530 A C 2.089 179.585 177.584 -0.146 0.000 1.175 530 A CA 1.862 53.859 52.037 -0.066 0.000 0.628 530 A CB -0.782 18.236 19.000 0.030 0.000 0.814 530 A HN 0.576 nan 8.150 nan 0.000 0.444 531 E N -0.111 119.997 120.200 -0.154 0.000 2.072 531 E HA -0.092 4.257 4.350 -0.003 0.000 0.191 531 E C 1.771 178.241 176.600 -0.218 0.000 0.985 531 E CA 1.365 57.661 56.400 -0.174 0.000 0.801 531 E CB -0.393 29.191 29.700 -0.193 0.000 0.750 531 E HN 0.208 nan 8.360 nan 0.000 0.452 532 V N 1.156 120.907 119.914 -0.271 0.000 2.287 532 V HA -0.280 3.838 4.120 -0.003 0.000 0.248 532 V C 2.253 178.297 176.094 -0.085 0.000 1.053 532 V CA 2.083 64.273 62.300 -0.182 0.000 1.027 532 V CB -0.487 31.247 31.823 -0.149 0.000 0.646 532 V HN 0.224 nan 8.190 nan 0.000 0.447 533 K N -0.197 120.062 120.400 -0.235 0.000 2.057 533 K HA -0.122 4.196 4.320 -0.003 0.000 0.206 533 K C 2.175 178.723 176.600 -0.087 0.000 1.050 533 K CA 1.220 57.394 56.287 -0.188 0.000 0.935 533 K CB -0.555 31.759 32.500 -0.311 0.000 0.715 533 K HN 0.383 nan 8.250 nan 0.000 0.439 534 R N 0.842 121.288 120.500 -0.091 0.000 2.083 534 R HA -0.114 4.224 4.340 -0.003 0.000 0.237 534 R C 2.113 178.402 176.300 -0.019 0.000 1.137 534 R CA 1.527 57.597 56.100 -0.051 0.000 0.951 534 R CB -0.122 30.144 30.300 -0.058 0.000 0.851 534 R HN -0.049 nan 8.270 nan 0.000 0.434 535 V N -0.107 119.799 119.914 -0.013 0.000 2.379 535 V HA -0.093 4.026 4.120 -0.003 0.000 0.245 535 V C 2.380 178.557 176.094 0.138 0.000 1.044 535 V CA 1.942 64.270 62.300 0.048 0.000 1.036 535 V CB -0.765 31.054 31.823 -0.006 0.000 0.664 535 V HN 0.644 nan 8.190 nan 0.000 0.453 536 G N -0.169 108.737 108.800 0.178 0.000 2.404 536 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.215 536 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.215 536 G C 1.205 176.130 174.900 0.041 0.000 1.174 536 G CA 1.068 46.243 45.100 0.126 0.000 0.780 536 G HN 0.510 nan 8.290 nan 0.000 0.537 537 D N -0.501 119.910 120.400 0.018 0.000 2.183 537 D HA 0.050 4.688 4.640 -0.003 0.000 0.205 537 D C 2.552 178.854 176.300 0.003 0.000 0.962 537 D CA 1.189 55.189 54.000 0.001 0.000 0.849 537 D CB -0.140 40.653 40.800 -0.012 0.000 0.978 537 D HN 0.243 nan 8.370 nan 0.000 0.488 538 T N -0.359 114.199 114.554 0.006 0.000 3.046 538 T HA 0.085 4.433 4.350 -0.003 0.000 0.242 538 T C 2.108 176.814 174.700 0.010 0.000 1.018 538 T CA 0.151 62.253 62.100 0.004 0.000 1.131 538 T CB 0.303 69.170 68.868 -0.003 0.000 0.904 538 T HN -0.104 nan 8.240 nan 0.000 0.459 539 V N 1.385 121.310 119.914 0.018 0.000 2.331 539 V HA 0.154 4.272 4.120 -0.003 0.000 0.242 539 V C 2.102 178.215 176.094 0.031 0.000 1.034 539 V CA 1.349 63.662 62.300 0.023 0.000 1.027 539 V CB -0.352 31.485 31.823 0.024 0.000 0.667 539 V HN 0.348 nan 8.190 nan 0.000 0.457 540 L N -0.102 121.150 121.223 0.048 0.000 2.556 540 L HA 0.442 4.780 4.340 -0.003 0.000 0.226 540 L C 1.427 178.310 176.870 0.021 0.000 1.089 540 L CA 0.693 55.560 54.840 0.045 0.000 0.864 540 L CB -0.188 41.919 42.059 0.080 0.000 1.067 540 L HN 0.530 nan 8.230 nan 0.000 0.477 541 G N 1.811 110.621 108.800 0.017 0.000 2.351 541 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.297 541 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.297 541 G C -0.207 174.684 174.900 -0.016 0.000 1.054 541 G CA 0.157 45.257 45.100 -0.001 0.000 1.123 541 G HN 0.241 nan 8.290 nan 0.000 0.512 542 M N 0.329 119.915 119.600 -0.025 0.000 2.393 542 M HA 0.665 5.143 4.480 -0.003 0.000 0.316 542 M C 0.486 176.742 176.300 -0.073 0.000 1.087 542 M CA -0.571 54.688 55.300 -0.068 0.000 0.937 542 M CB 2.308 34.827 32.600 -0.134 0.000 1.668 542 M HN 0.571 nan 8.290 nan 0.000 0.438 543 A N 2.121 124.899 122.820 -0.070 0.000 2.477 543 A HA 0.578 4.896 4.320 -0.003 0.000 0.246 543 A C 0.193 177.730 177.584 -0.078 0.000 1.078 543 A CA -0.065 51.938 52.037 -0.057 0.000 0.770 543 A CB -0.125 18.848 19.000 -0.045 0.000 1.011 543 A HN 0.840 nan 8.150 nan 0.000 0.494 544 T N 0.062 114.587 114.554 -0.049 0.000 2.903 544 T HA 0.649 4.998 4.350 -0.003 0.000 0.299 544 T C -0.888 173.822 174.700 0.017 0.000 1.093 544 T CA -0.753 61.326 62.100 -0.035 0.000 1.002 544 T CB 1.809 70.667 68.868 -0.016 0.000 1.127 544 T HN 0.681 nan 8.240 nan 0.000 0.488 545 Q N 0.929 120.762 119.800 0.055 0.000 2.274 545 Q HA 0.558 4.896 4.340 -0.003 0.000 0.268 545 Q C -1.416 174.661 176.000 0.127 0.000 1.015 545 Q CA -0.472 55.382 55.803 0.084 0.000 0.775 545 Q CB 1.222 30.002 28.738 0.070 0.000 1.256 545 Q HN 1.030 nan 8.270 nan 0.000 0.442 546 C N 2.199 121.593 119.300 0.157 0.000 2.398 546 C HA 0.895 5.354 4.460 -0.003 0.000 0.364 546 C C -0.155 174.925 174.990 0.149 0.000 1.219 546 C CA -0.644 58.484 59.018 0.184 0.000 2.312 546 C CB 0.962 28.876 27.740 0.289 0.000 2.428 546 C HN 0.712 nan 8.230 nan 0.000 0.564 547 V N 3.015 123.000 119.914 0.119 0.000 2.971 547 V HA 0.403 4.522 4.120 -0.003 0.000 0.309 547 V C -1.206 174.907 176.094 0.033 0.000 1.130 547 V CA -0.368 61.977 62.300 0.075 0.000 0.964 547 V CB 2.141 34.008 31.823 0.073 0.000 1.029 547 V HN 0.874 nan 8.190 nan 0.000 0.427 548 Q N 4.095 123.903 119.800 0.015 0.000 2.332 548 Q HA 0.175 4.513 4.340 -0.003 0.000 0.263 548 Q C 1.023 177.001 176.000 -0.036 0.000 0.979 548 Q CA 0.190 55.991 55.803 -0.003 0.000 0.885 548 Q CB 1.370 30.105 28.738 -0.005 0.000 1.218 548 Q HN 0.955 nan 8.270 nan 0.000 0.405 549 M N 4.134 123.716 119.600 -0.030 0.000 2.103 549 M HA -0.342 4.137 4.480 -0.003 0.000 0.255 549 M C 1.789 178.045 176.300 -0.074 0.000 1.074 549 M CA 2.288 57.554 55.300 -0.056 0.000 1.090 549 M CB -0.090 32.495 32.600 -0.025 0.000 1.325 549 M HN 0.621 nan 8.290 nan 0.000 0.403 550 K N -0.485 119.888 120.400 -0.044 0.000 2.103 550 K HA -0.183 4.135 4.320 -0.003 0.000 0.207 550 K C 1.010 177.599 176.600 -0.019 0.000 1.048 550 K CA 2.280 58.547 56.287 -0.033 0.000 0.930 550 K CB -0.907 31.583 32.500 -0.016 0.000 0.716 550 K HN 0.554 nan 8.250 nan 0.000 0.444 551 N N 0.491 119.184 118.700 -0.012 0.000 2.521 551 N HA -0.027 4.712 4.740 -0.003 0.000 0.188 551 N C 0.919 176.446 175.510 0.029 0.000 1.146 551 N CA 0.213 53.282 53.050 0.032 0.000 0.893 551 N CB 0.493 39.015 38.487 0.058 0.000 0.975 551 N HN 0.015 nan 8.380 nan 0.000 0.451 552 V N 0.029 119.877 119.914 -0.111 0.000 3.212 552 V HA -0.015 4.104 4.120 -0.003 0.000 0.244 552 V C 1.921 178.004 176.094 -0.018 0.000 1.151 552 V CA 0.746 62.897 62.300 -0.249 0.000 1.119 552 V CB 0.037 31.519 31.823 -0.569 0.000 0.838 552 V HN 0.191 nan 8.190 nan 0.000 0.470 553 Q N 1.231 121.003 119.800 -0.047 0.000 2.119 553 Q HA -0.022 4.316 4.340 -0.003 0.000 0.201 553 Q C 0.735 176.795 176.000 0.100 0.000 0.972 553 Q CA 0.984 56.763 55.803 -0.040 0.000 0.847 553 Q CB 0.141 28.793 28.738 -0.144 0.000 0.903 553 Q HN 0.590 nan 8.270 nan 0.000 0.433 554 R N 0.748 121.297 120.500 0.082 0.000 2.500 554 R HA 0.298 4.636 4.340 -0.003 0.000 0.299 554 R C -0.860 175.510 176.300 0.117 0.000 1.038 554 R CA -0.412 55.752 56.100 0.106 0.000 0.903 554 R CB 0.805 31.149 30.300 0.074 0.000 1.177 554 R HN -0.110 nan 8.270 nan 0.000 0.455 555 T N 0.102 114.748 114.554 0.153 0.000 2.910 555 T HA 0.389 4.737 4.350 -0.003 0.000 0.293 555 T C 0.441 175.198 174.700 0.095 0.000 1.015 555 T CA -0.231 61.964 62.100 0.158 0.000 1.094 555 T CB 1.455 70.430 68.868 0.178 0.000 0.968 555 T HN 0.717 nan 8.240 nan 0.000 0.521 556 T N -0.151 114.451 114.554 0.080 0.000 2.906 556 T HA 0.553 4.902 4.350 -0.003 0.000 0.295 556 T C -2.292 172.432 174.700 0.041 0.000 1.061 556 T CA -2.018 60.112 62.100 0.051 0.000 1.000 556 T CB 1.684 70.577 68.868 0.042 0.000 1.103 556 T HN 0.257 nan 8.240 nan 0.000 0.486 557 P HA -0.152 nan 4.420 nan 0.000 0.216 557 P C 1.456 178.764 177.300 0.013 0.000 1.157 557 P CA 1.399 64.505 63.100 0.010 0.000 0.880 557 P CB 0.047 31.748 31.700 0.002 0.000 0.791 558 Q N -1.041 118.769 119.800 0.017 0.000 2.084 558 Q HA -0.141 4.197 4.340 -0.003 0.000 0.202 558 Q C 2.208 178.226 176.000 0.030 0.000 0.978 558 Q CA 2.448 58.262 55.803 0.018 0.000 0.844 558 Q CB -1.489 27.258 28.738 0.016 0.000 0.898 558 Q HN 0.397 nan 8.270 nan 0.000 0.426 559 T N -1.160 113.420 114.554 0.044 0.000 2.857 559 T HA -0.032 4.317 4.350 -0.003 0.000 0.266 559 T C 1.826 176.571 174.700 0.076 0.000 1.048 559 T CA 0.669 62.806 62.100 0.061 0.000 1.139 559 T CB -0.331 68.583 68.868 0.076 0.000 0.874 559 T HN 0.125 nan 8.240 nan 0.000 0.455 560 L N 1.388 122.651 121.223 0.067 0.000 2.083 560 L HA -0.071 4.267 4.340 -0.003 0.000 0.209 560 L C 3.203 180.086 176.870 0.022 0.000 1.083 560 L CA 1.390 56.255 54.840 0.042 0.000 0.752 560 L CB -0.670 41.387 42.059 -0.003 0.000 0.899 560 L HN 0.398 nan 8.230 nan 0.000 0.433 561 S N 0.188 115.900 115.700 0.020 0.000 2.355 561 S HA -0.172 4.297 4.470 -0.003 0.000 0.222 561 S C 1.875 176.496 174.600 0.035 0.000 1.031 561 S CA 1.478 59.689 58.200 0.018 0.000 0.993 561 S CB -0.222 62.982 63.200 0.007 0.000 0.859 561 S HN 0.434 nan 8.310 nan 0.000 0.453 562 N N 1.666 120.389 118.700 0.039 0.000 2.061 562 N HA -0.116 4.623 4.740 -0.003 0.000 0.193 562 N C 1.699 177.240 175.510 0.053 0.000 1.030 562 N CA 1.442 54.518 53.050 0.044 0.000 0.856 562 N CB -0.972 37.541 38.487 0.043 0.000 1.023 562 N HN 0.398 nan 8.380 nan 0.000 0.424 563 L N 1.127 122.386 121.223 0.060 0.000 2.012 563 L HA -0.109 4.229 4.340 -0.003 0.000 0.210 563 L C 2.285 179.180 176.870 0.040 0.000 1.073 563 L CA 1.540 56.420 54.840 0.066 0.000 0.748 563 L CB -0.952 41.166 42.059 0.099 0.000 0.891 563 L HN 0.162 nan 8.230 nan 0.000 0.431 564 C N -0.773 118.545 119.300 0.030 0.000 2.413 564 C HA -0.146 4.313 4.460 -0.003 0.000 0.277 564 C C 2.778 177.809 174.990 0.068 0.000 1.265 564 C CA 0.858 59.894 59.018 0.031 0.000 1.752 564 C CB -1.065 26.701 27.740 0.044 0.000 1.998 564 C HN 0.579 nan 8.230 nan 0.000 0.489 565 L N 0.381 121.655 121.223 0.085 0.000 2.027 565 L HA -0.161 4.178 4.340 -0.003 0.000 0.206 565 L C 2.651 179.556 176.870 0.059 0.000 1.074 565 L CA 1.546 56.445 54.840 0.099 0.000 0.745 565 L CB -0.592 41.522 42.059 0.091 0.000 0.898 565 L HN 0.357 nan 8.230 nan 0.000 0.433 566 K N 0.195 120.624 120.400 0.049 0.000 2.063 566 K HA -0.182 4.137 4.320 -0.003 0.000 0.208 566 K C 2.032 178.647 176.600 0.025 0.000 1.048 566 K CA 1.433 57.746 56.287 0.042 0.000 0.928 566 K CB -0.227 32.304 32.500 0.052 0.000 0.713 566 K HN 0.270 nan 8.250 nan 0.000 0.442 567 I N 1.344 121.921 120.570 0.012 0.000 2.315 567 I HA -0.270 3.899 4.170 -0.003 0.000 0.248 567 I C 2.443 178.537 176.117 -0.038 0.000 1.117 567 I CA 0.805 62.094 61.300 -0.019 0.000 1.404 567 I CB -0.338 37.634 38.000 -0.046 0.000 1.071 567 I HN 0.297 nan 8.210 nan 0.000 0.419 568 N N 1.096 119.772 118.700 -0.039 0.000 2.120 568 N HA -0.154 4.584 4.740 -0.003 0.000 0.188 568 N C 1.953 177.455 175.510 -0.012 0.000 1.024 568 N CA 1.451 54.443 53.050 -0.095 0.000 0.852 568 N CB 0.110 38.479 38.487 -0.197 0.000 1.003 568 N HN 0.106 nan 8.380 nan 0.000 0.424 569 V N 1.735 121.666 119.914 0.028 0.000 2.287 569 V HA -0.216 3.902 4.120 -0.003 0.000 0.248 569 V C 2.389 178.489 176.094 0.009 0.000 1.053 569 V CA 1.656 63.994 62.300 0.064 0.000 1.027 569 V CB -0.399 31.454 31.823 0.050 0.000 0.646 569 V HN 0.334 nan 8.190 nan 0.000 0.447 570 K N -0.339 120.054 120.400 -0.011 0.000 2.097 570 K HA 0.004 4.322 4.320 -0.003 0.000 0.205 570 K C 1.670 178.233 176.600 -0.062 0.000 1.050 570 K CA 1.095 57.365 56.287 -0.028 0.000 0.938 570 K CB -0.120 32.369 32.500 -0.018 0.000 0.718 570 K HN 0.367 nan 8.250 nan 0.000 0.442 571 L N 0.765 121.939 121.223 -0.081 0.000 2.653 571 L HA 0.147 4.486 4.340 -0.003 0.000 0.231 571 L C 1.069 177.832 176.870 -0.178 0.000 1.153 571 L CA -0.606 54.169 54.840 -0.108 0.000 0.933 571 L CB 0.078 42.081 42.059 -0.094 0.000 1.175 571 L HN 0.108 nan 8.230 nan 0.000 0.473 572 G N 0.000 108.653 108.800 -0.245 0.000 5.446 572 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 572 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 572 G CA 0.000 44.733 45.100 -0.611 0.000 0.502 572 G HN 0.000 nan 8.290 nan 0.000 0.925