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 3lug_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 0.000 176.567 176.600 -0.055 0.000 0.988 440 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 440 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 441 Q N 0.545 120.288 119.800 -0.095 0.000 2.354 441 Q HA 0.302 4.640 4.340 -0.003 0.000 0.244 441 Q C -0.615 175.248 176.000 -0.229 0.000 0.969 441 Q CA -0.736 55.009 55.803 -0.096 0.000 0.885 441 Q CB 0.649 29.346 28.738 -0.068 0.000 1.241 441 Q HN 0.261 nan 8.270 nan 0.000 0.461 442 F N 2.561 122.364 119.950 -0.245 0.000 2.529 442 F HA 0.009 4.534 4.527 -0.003 0.000 0.365 442 F C 0.081 175.704 175.800 -0.295 0.000 1.102 442 F CA 0.065 57.920 58.000 -0.241 0.000 1.271 442 F CB 0.471 39.405 39.000 -0.110 0.000 1.120 442 F HN 0.433 nan 8.300 nan 0.000 0.579 443 H N 4.113 122.874 119.070 -0.516 0.000 2.489 443 H HA 0.242 4.797 4.556 -0.002 0.000 0.322 443 H C 0.152 175.260 175.328 -0.368 0.000 1.091 443 H CA -0.530 55.321 56.048 -0.329 0.000 1.291 443 H CB 1.109 30.705 29.762 -0.276 0.000 1.436 443 H HN 0.544 nan 8.280 nan 0.000 0.480 444 T N 0.788 115.365 114.554 0.038 0.000 2.874 444 T HA 0.354 4.703 4.350 -0.003 0.000 0.281 444 T C 1.241 175.959 174.700 0.031 0.000 0.994 444 T CA 0.450 62.603 62.100 0.089 0.000 1.015 444 T CB 0.969 69.909 68.868 0.119 0.000 1.028 444 T HN 0.872 nan 8.240 nan 0.000 0.523 445 G N 0.995 109.818 108.800 0.039 0.000 2.162 445 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.260 445 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.260 445 G C 0.199 175.092 174.900 -0.012 0.000 0.976 445 G CA -0.121 44.987 45.100 0.014 0.000 0.655 445 G HN 0.710 nan 8.290 nan 0.000 0.533 446 I N 0.940 121.491 120.570 -0.032 0.000 2.496 446 I HA 0.364 4.533 4.170 -0.003 0.000 0.285 446 I C 0.344 176.441 176.117 -0.033 0.000 1.080 446 I CA 0.294 61.562 61.300 -0.053 0.000 1.404 446 I CB 0.764 38.706 38.000 -0.097 0.000 1.403 446 I HN 0.151 nan 8.210 nan 0.000 0.539 447 E N 6.828 127.009 120.200 -0.031 0.000 2.265 447 E HA 0.427 4.776 4.350 -0.003 0.000 0.262 447 E C -1.206 175.379 176.600 -0.025 0.000 0.889 447 E CA -0.610 55.776 56.400 -0.022 0.000 0.789 447 E CB 2.323 32.021 29.700 -0.004 0.000 1.221 447 E HN 0.399 nan 8.360 nan 0.000 0.414 448 I N 4.018 124.560 120.570 -0.048 0.000 2.287 448 I HA 0.101 4.269 4.170 -0.003 0.000 0.290 448 I C 1.058 177.208 176.117 0.055 0.000 1.069 448 I CA -0.122 61.154 61.300 -0.039 0.000 1.237 448 I CB 0.435 38.333 38.000 -0.169 0.000 1.418 448 I HN 0.334 nan 8.210 nan 0.000 0.481 449 K N 3.990 124.455 120.400 0.108 0.000 2.214 449 K HA 0.268 4.587 4.320 -0.003 0.000 0.201 449 K C 0.214 176.947 176.600 0.222 0.000 1.049 449 K CA 0.765 57.142 56.287 0.150 0.000 0.978 449 K CB 0.476 33.026 32.500 0.083 0.000 0.842 449 K HN 0.299 nan 8.250 nan 0.000 0.474 450 V N 4.065 124.090 119.914 0.185 0.000 2.313 450 V HA 0.306 4.425 4.120 -0.003 0.000 0.278 450 V C -0.627 175.585 176.094 0.198 0.000 1.017 450 V CA -0.828 61.547 62.300 0.125 0.000 0.823 450 V CB 0.689 32.546 31.823 0.057 0.000 1.010 450 V HN 0.257 nan 8.190 nan 0.000 0.443 451 W N 3.557 124.805 121.300 -0.087 0.000 3.118 451 W HA 0.923 5.583 4.660 -0.001 0.000 0.328 451 W C -1.165 175.291 176.519 -0.104 0.000 1.239 451 W CA -1.349 55.942 57.345 -0.090 0.000 1.176 451 W CB 1.777 31.206 29.460 -0.050 0.000 1.433 451 W HN 0.626 nan 8.180 nan 0.000 0.562 452 A N 2.256 125.039 122.820 -0.061 0.000 2.454 452 A HA 0.849 5.168 4.320 -0.003 0.000 0.302 452 A C -1.631 175.968 177.584 0.025 0.000 1.079 452 A CA -0.985 50.938 52.037 -0.191 0.000 0.731 452 A CB 1.763 20.636 19.000 -0.212 0.000 1.299 452 A HN 0.584 nan 8.150 nan 0.000 0.413 453 I N 1.361 121.944 120.570 0.023 0.000 2.378 453 I HA 0.545 4.713 4.170 -0.003 0.000 0.291 453 I C 0.343 176.559 176.117 0.165 0.000 0.992 453 I CA -0.381 60.990 61.300 0.119 0.000 1.154 453 I CB 1.959 39.985 38.000 0.044 0.000 1.315 453 I HN 0.708 nan 8.210 nan 0.000 0.448 454 A N 5.701 128.641 122.820 0.200 0.000 2.293 454 A HA 0.407 4.725 4.320 -0.003 0.000 0.312 454 A C -0.680 176.952 177.584 0.081 0.000 1.309 454 A CA -0.383 51.771 52.037 0.195 0.000 0.839 454 A CB 0.861 20.145 19.000 0.473 0.000 1.155 454 A HN 0.822 nan 8.150 nan 0.000 0.501 455 C N 3.812 123.010 119.300 -0.169 0.000 2.225 455 C HA 0.586 5.044 4.460 -0.003 0.000 0.328 455 C C 0.528 175.437 174.990 -0.135 0.000 1.187 455 C CA -0.446 58.496 59.018 -0.126 0.000 1.665 455 C CB -1.895 25.639 27.740 -0.344 0.000 2.253 455 C HN 0.801 nan 8.230 nan 0.000 0.497 456 F N 3.651 123.661 119.950 0.101 0.000 2.797 456 F HA 0.278 4.803 4.527 -0.003 0.000 0.302 456 F C 1.684 177.548 175.800 0.107 0.000 1.130 456 F CA 0.372 58.436 58.000 0.108 0.000 1.387 456 F CB -0.207 38.842 39.000 0.082 0.000 1.107 456 F HN 0.720 nan 8.300 nan 0.000 0.577 457 A N 0.820 123.774 122.820 0.223 0.000 2.340 457 A HA 0.451 4.769 4.320 -0.003 0.000 0.268 457 A C -2.301 175.385 177.584 0.171 0.000 1.100 457 A CA -1.539 50.594 52.037 0.161 0.000 0.803 457 A CB -0.265 18.800 19.000 0.108 0.000 1.043 457 A HN -0.100 nan 8.150 nan 0.000 0.488 458 P HA 0.035 nan 4.420 nan 0.000 0.264 458 P C 0.536 177.804 177.300 -0.054 0.000 1.193 458 P CA 0.075 63.181 63.100 0.010 0.000 0.763 458 P CB 0.544 32.239 31.700 -0.009 0.000 0.810 459 Q N 4.449 124.057 119.800 -0.320 0.000 2.152 459 Q HA -0.266 4.072 4.340 -0.003 0.000 0.206 459 Q C 1.946 177.820 176.000 -0.210 0.000 0.985 459 Q CA 1.753 57.202 55.803 -0.590 0.000 0.863 459 Q CB -0.110 27.968 28.738 -1.101 0.000 0.904 459 Q HN 0.380 nan 8.270 nan 0.000 0.422 460 R N -0.544 119.866 120.500 -0.150 0.000 2.193 460 R HA -0.160 4.178 4.340 -0.003 0.000 0.229 460 R C 1.666 177.950 176.300 -0.027 0.000 1.110 460 R CA 1.733 57.791 56.100 -0.070 0.000 0.988 460 R CB -0.165 30.100 30.300 -0.058 0.000 0.871 460 R HN 0.405 nan 8.270 nan 0.000 0.458 461 Q N -0.443 119.337 119.800 -0.034 0.000 2.349 461 Q HA 0.100 4.439 4.340 -0.003 0.000 0.209 461 Q C 0.156 176.097 176.000 -0.098 0.000 0.920 461 Q CA 0.444 56.219 55.803 -0.046 0.000 0.901 461 Q CB 0.994 29.710 28.738 -0.038 0.000 1.021 461 Q HN 0.289 nan 8.270 nan 0.000 0.519 462 C N 2.725 122.019 119.300 -0.010 0.000 3.002 462 C HA 0.360 4.818 4.460 -0.003 0.000 0.248 462 C C 0.704 175.859 174.990 0.276 0.000 1.153 462 C CA -0.680 58.349 59.018 0.019 0.000 1.502 462 C CB -0.774 26.993 27.740 0.045 0.000 1.805 462 C HN 0.452 nan 8.230 nan 0.000 0.450 463 T N -0.205 114.616 114.554 0.444 0.000 2.726 463 T HA 0.166 4.514 4.350 -0.003 0.000 0.294 463 T C 1.182 176.085 174.700 0.339 0.000 1.013 463 T CA 0.216 62.531 62.100 0.358 0.000 0.996 463 T CB 0.773 69.793 68.868 0.254 0.000 1.016 463 T HN 0.748 nan 8.240 nan 0.000 0.529 464 E N -0.445 119.904 120.200 0.248 0.000 2.110 464 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 464 E C 1.941 178.600 176.600 0.097 0.000 0.988 464 E CA 0.970 57.473 56.400 0.172 0.000 0.804 464 E CB -0.167 29.608 29.700 0.126 0.000 0.745 464 E HN 0.514 nan 8.360 nan 0.000 0.458 465 V N 0.361 120.292 119.914 0.029 0.000 2.626 465 V HA -0.214 3.905 4.120 -0.003 0.000 0.252 465 V C 1.488 177.557 176.094 -0.041 0.000 1.067 465 V CA 2.197 64.472 62.300 -0.042 0.000 1.081 465 V CB -0.404 31.352 31.823 -0.112 0.000 0.686 465 V HN 0.380 nan 8.190 nan 0.000 0.468 466 H N -0.366 118.759 119.070 0.090 0.000 2.357 466 H HA -0.057 4.497 4.556 -0.003 0.000 0.301 466 H C 2.181 177.594 175.328 0.141 0.000 1.082 466 H CA 2.119 58.228 56.048 0.101 0.000 1.342 466 H CB -0.174 29.634 29.762 0.077 0.000 1.389 466 H HN 0.348 nan 8.280 nan 0.000 0.511 467 L N 0.478 121.851 121.223 0.251 0.000 2.046 467 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 467 L C 2.215 179.245 176.870 0.267 0.000 1.077 467 L CA 1.441 56.417 54.840 0.227 0.000 0.747 467 L CB -0.323 41.803 42.059 0.113 0.000 0.896 467 L HN 0.245 nan 8.230 nan 0.000 0.432 468 K N -0.735 119.765 120.400 0.167 0.000 2.097 468 K HA -0.126 4.192 4.320 -0.003 0.000 0.205 468 K C 2.439 179.121 176.600 0.136 0.000 1.050 468 K CA 1.379 57.744 56.287 0.130 0.000 0.938 468 K CB -0.108 32.433 32.500 0.069 0.000 0.718 468 K HN 0.125 nan 8.250 nan 0.000 0.442 469 S N 0.704 116.491 115.700 0.144 0.000 2.371 469 S HA -0.144 4.325 4.470 -0.003 0.000 0.224 469 S C 1.785 176.485 174.600 0.166 0.000 1.029 469 S CA 0.812 59.086 58.200 0.125 0.000 0.978 469 S CB -0.302 62.965 63.200 0.111 0.000 0.833 469 S HN 0.354 nan 8.310 nan 0.000 0.466 470 F N 2.347 122.352 119.950 0.092 0.000 2.095 470 F HA -0.109 4.416 4.527 -0.002 0.000 0.298 470 F C 2.278 178.136 175.800 0.096 0.000 1.104 470 F CA 2.235 60.291 58.000 0.094 0.000 1.232 470 F CB -1.117 37.949 39.000 0.110 0.000 0.987 470 F HN 0.173 nan 8.300 nan 0.000 0.475 471 T N -0.068 114.523 114.554 0.062 0.000 2.708 471 T HA -0.247 4.101 4.350 -0.003 0.000 0.266 471 T C 1.664 176.324 174.700 -0.065 0.000 1.037 471 T CA 1.698 63.794 62.100 -0.006 0.000 1.146 471 T CB -0.411 68.614 68.868 0.262 0.000 0.865 471 T HN 0.375 nan 8.240 nan 0.000 0.435 472 E N 1.042 121.241 120.200 -0.002 0.000 2.085 472 E HA -0.167 4.181 4.350 -0.003 0.000 0.194 472 E C 2.309 178.873 176.600 -0.060 0.000 0.994 472 E CA 1.312 57.706 56.400 -0.009 0.000 0.801 472 E CB -0.232 29.479 29.700 0.018 0.000 0.743 472 E HN 0.310 nan 8.360 nan 0.000 0.453 473 Q N -0.235 119.510 119.800 -0.091 0.000 2.079 473 Q HA -0.088 4.250 4.340 -0.003 0.000 0.200 473 Q C 2.297 178.191 176.000 -0.177 0.000 0.974 473 Q CA 1.051 56.791 55.803 -0.104 0.000 0.840 473 Q CB -0.555 28.142 28.738 -0.069 0.000 0.898 473 Q HN 0.356 nan 8.270 nan 0.000 0.430 474 L N 1.141 122.164 121.223 -0.332 0.000 2.046 474 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 474 L C 2.421 179.148 176.870 -0.238 0.000 1.077 474 L CA 1.716 56.335 54.840 -0.368 0.000 0.747 474 L CB -0.454 41.231 42.059 -0.624 0.000 0.896 474 L HN 0.059 nan 8.230 nan 0.000 0.432 475 R N -0.029 120.359 120.500 -0.186 0.000 2.096 475 R HA -0.215 4.124 4.340 -0.003 0.000 0.240 475 R C 2.329 178.579 176.300 -0.083 0.000 1.139 475 R CA 2.098 58.131 56.100 -0.112 0.000 0.952 475 R CB -0.215 30.061 30.300 -0.039 0.000 0.854 475 R HN 0.448 nan 8.270 nan 0.000 0.436 476 K N 0.131 120.488 120.400 -0.072 0.000 1.984 476 K HA -0.110 4.208 4.320 -0.003 0.000 0.209 476 K C 2.205 178.772 176.600 -0.053 0.000 1.046 476 K CA 1.456 57.713 56.287 -0.050 0.000 0.934 476 K CB -0.296 32.180 32.500 -0.040 0.000 0.717 476 K HN 0.189 nan 8.250 nan 0.000 0.438 477 I N 1.255 121.785 120.570 -0.066 0.000 2.286 477 I HA -0.302 3.867 4.170 -0.003 0.000 0.248 477 I C 2.277 178.365 176.117 -0.048 0.000 1.115 477 I CA 1.548 62.815 61.300 -0.055 0.000 1.392 477 I CB -0.089 37.878 38.000 -0.055 0.000 1.065 477 I HN 0.223 nan 8.210 nan 0.000 0.418 478 S N 0.677 116.338 115.700 -0.065 0.000 2.383 478 S HA -0.253 4.216 4.470 -0.003 0.000 0.227 478 S C 2.244 176.833 174.600 -0.017 0.000 1.026 478 S CA 0.988 59.162 58.200 -0.044 0.000 0.981 478 S CB -0.645 62.493 63.200 -0.104 0.000 0.818 478 S HN 0.497 nan 8.310 nan 0.000 0.472 479 R N 1.423 121.903 120.500 -0.033 0.000 2.080 479 R HA -0.159 4.180 4.340 -0.003 0.000 0.236 479 R C 1.563 177.856 176.300 -0.012 0.000 1.137 479 R CA 2.151 58.240 56.100 -0.017 0.000 0.943 479 R CB -0.772 29.515 30.300 -0.021 0.000 0.846 479 R HN 0.362 nan 8.270 nan 0.000 0.431 480 D N 0.127 120.512 120.400 -0.025 0.000 2.149 480 D HA -0.145 4.493 4.640 -0.003 0.000 0.198 480 D C 1.317 177.589 176.300 -0.047 0.000 0.990 480 D CA 1.587 55.566 54.000 -0.034 0.000 0.839 480 D CB -0.127 40.648 40.800 -0.041 0.000 0.948 480 D HN 0.418 nan 8.370 nan 0.000 0.460 481 A N -0.538 122.258 122.820 -0.040 0.000 2.278 481 A HA 0.438 4.757 4.320 -0.003 0.000 0.212 481 A C 1.651 179.256 177.584 0.035 0.000 1.213 481 A CA 0.827 52.814 52.037 -0.084 0.000 0.840 481 A CB -0.291 18.664 19.000 -0.076 0.000 0.866 481 A HN 0.218 nan 8.150 nan 0.000 0.489 482 G N -0.174 108.667 108.800 0.069 0.000 2.198 482 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.260 482 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.260 482 G C 0.257 175.269 174.900 0.187 0.000 1.025 482 G CA 0.703 45.876 45.100 0.123 0.000 0.769 482 G HN 1.401 nan 8.290 nan 0.000 0.507 483 M N -1.381 118.318 119.600 0.165 0.000 2.720 483 M HA 0.462 4.940 4.480 -0.003 0.000 0.250 483 M C -2.925 173.379 176.300 0.005 0.000 1.280 483 M CA -2.076 53.276 55.300 0.087 0.000 0.579 483 M CB 1.763 34.436 32.600 0.121 0.000 1.469 483 M HN -0.055 nan 8.290 nan 0.000 0.416 484 P HA 0.237 nan 4.420 nan 0.000 0.271 484 P C -0.805 176.436 177.300 -0.099 0.000 1.216 484 P CA 0.370 63.444 63.100 -0.043 0.000 0.771 484 P CB 1.135 32.825 31.700 -0.017 0.000 0.864 485 I N 3.276 123.749 120.570 -0.162 0.000 2.355 485 I HA 0.173 4.341 4.170 -0.003 0.000 0.288 485 I C 1.198 177.239 176.117 -0.127 0.000 0.999 485 I CA -0.896 60.227 61.300 -0.296 0.000 1.163 485 I CB 1.328 38.982 38.000 -0.577 0.000 1.316 485 I HN 0.399 nan 8.210 nan 0.000 0.454 486 Q N 5.046 124.867 119.800 0.035 0.000 2.395 486 Q HA 0.123 4.461 4.340 -0.003 0.000 0.271 486 Q C 1.082 177.278 176.000 0.325 0.000 1.026 486 Q CA 0.201 56.109 55.803 0.174 0.000 0.900 486 Q CB 1.101 29.959 28.738 0.200 0.000 1.266 486 Q HN 0.846 nan 8.270 nan 0.000 0.430 487 G N 1.904 110.824 108.800 0.201 0.000 2.470 487 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.220 487 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.220 487 G C 0.373 175.410 174.900 0.228 0.000 1.121 487 G CA 0.657 45.876 45.100 0.198 0.000 0.766 487 G HN 0.643 nan 8.290 nan 0.000 0.553 488 Q N 1.120 121.025 119.800 0.174 0.000 2.394 488 Q HA 0.378 4.716 4.340 -0.003 0.000 0.259 488 Q C -2.557 173.300 176.000 -0.239 0.000 1.021 488 Q CA -2.891 52.910 55.803 -0.004 0.000 0.805 488 Q CB 2.243 30.972 28.738 -0.015 0.000 1.226 488 Q HN 0.069 nan 8.270 nan 0.000 0.476 489 P HA -0.000 nan 4.420 nan 0.000 0.272 489 P C 0.540 177.474 177.300 -0.610 0.000 1.223 489 P CA -0.162 62.208 63.100 -1.217 0.000 0.784 489 P CB 1.025 31.864 31.700 -1.435 0.000 0.923 490 C N 0.980 119.938 119.300 -0.570 0.000 2.472 490 C HA 0.366 4.824 4.460 -0.003 0.000 0.278 490 C C 0.542 175.317 174.990 -0.358 0.000 1.447 490 C CA -0.333 58.434 59.018 -0.418 0.000 1.773 490 C CB -2.030 25.385 27.740 -0.543 0.000 1.793 490 C HN 0.555 nan 8.230 nan 0.000 0.544 491 F N -0.668 118.957 119.950 -0.542 0.000 2.654 491 F HA 0.499 5.024 4.527 -0.003 0.000 0.314 491 F C -1.449 174.170 175.800 -0.301 0.000 1.116 491 F CA -0.733 57.054 58.000 -0.355 0.000 1.017 491 F CB 0.790 39.537 39.000 -0.422 0.000 1.285 491 F HN 0.087 nan 8.300 nan 0.000 0.448 492 C N 7.111 126.076 119.300 -0.557 0.000 2.789 492 C HA 0.700 5.158 4.460 -0.003 0.000 0.367 492 C C -1.600 173.030 174.990 -0.600 0.000 1.062 492 C CA -0.364 58.407 59.018 -0.411 0.000 1.297 492 C CB 0.308 27.872 27.740 -0.293 0.000 1.794 492 C HN 0.950 nan 8.230 nan 0.000 0.474 493 K N 3.684 123.764 120.400 -0.533 0.000 2.512 493 K HA 0.518 4.836 4.320 -0.003 0.000 0.263 493 K C -1.677 174.716 176.600 -0.345 0.000 0.966 493 K CA -0.556 55.473 56.287 -0.429 0.000 0.851 493 K CB 2.070 34.301 32.500 -0.449 0.000 1.395 493 K HN 0.546 nan 8.250 nan 0.000 0.440 494 Y N 0.410 120.625 120.300 -0.142 0.000 2.320 494 Y HA 0.555 5.103 4.550 -0.002 0.000 0.324 494 Y C 0.300 176.072 175.900 -0.212 0.000 1.190 494 Y CA -0.213 57.789 58.100 -0.163 0.000 1.215 494 Y CB 1.757 40.152 38.460 -0.107 0.000 1.221 494 Y HN 0.646 nan 8.280 nan 0.000 0.486 495 A N 2.298 124.983 122.820 -0.224 0.000 2.566 495 A HA 0.774 5.093 4.320 -0.003 0.000 0.292 495 A C -1.643 175.867 177.584 -0.123 0.000 1.112 495 A CA -1.030 50.852 52.037 -0.259 0.000 0.707 495 A CB 1.832 20.517 19.000 -0.525 0.000 1.302 495 A HN 0.682 nan 8.150 nan 0.000 0.409 496 Q N 0.748 120.583 119.800 0.059 0.000 2.274 496 Q HA 0.603 4.941 4.340 -0.003 0.000 0.268 496 Q C -0.096 176.028 176.000 0.207 0.000 1.015 496 Q CA -0.547 55.352 55.803 0.160 0.000 0.775 496 Q CB 1.899 30.687 28.738 0.084 0.000 1.256 496 Q HN 2.496 nan 8.270 nan 0.000 0.442 497 G N 0.761 109.712 108.800 0.252 0.000 2.712 497 G HA2 0.030 3.988 3.960 -0.003 0.000 0.686 497 G HA3 0.030 3.988 3.960 -0.003 0.000 0.686 497 G C 0.420 175.378 174.900 0.097 0.000 1.181 497 G CA -0.278 44.906 45.100 0.140 0.000 0.762 497 G HN 0.937 nan 8.290 nan 0.000 0.641 498 A N 0.753 123.566 122.820 -0.012 0.000 1.978 498 A HA -0.028 4.290 4.320 -0.003 0.000 0.220 498 A C 2.180 179.722 177.584 -0.070 0.000 1.170 498 A CA 2.539 54.513 52.037 -0.104 0.000 0.636 498 A CB -0.427 18.517 19.000 -0.093 0.000 0.810 498 A HN 1.584 nan 8.150 nan 0.000 0.448 499 D N -0.454 119.940 120.400 -0.010 0.000 2.350 499 D HA -0.036 4.602 4.640 -0.003 0.000 0.216 499 D C 1.436 177.749 176.300 0.021 0.000 0.968 499 D CA 1.298 55.296 54.000 -0.004 0.000 0.894 499 D CB -0.570 40.235 40.800 0.007 0.000 0.909 499 D HN 0.318 nan 8.370 nan 0.000 0.520 500 S N -0.465 115.284 115.700 0.083 0.000 2.501 500 S HA 0.050 4.519 4.470 -0.003 0.000 0.220 500 S C 2.098 176.775 174.600 0.129 0.000 0.997 500 S CA -0.076 58.205 58.200 0.135 0.000 0.919 500 S CB 0.276 63.604 63.200 0.214 0.000 0.778 500 S HN 0.146 nan 8.310 nan 0.000 0.523 501 V N 2.193 122.111 119.914 0.006 0.000 2.220 501 V HA -0.251 3.867 4.120 -0.003 0.000 0.246 501 V C 2.509 178.384 176.094 -0.365 0.000 1.049 501 V CA 2.252 64.370 62.300 -0.304 0.000 1.003 501 V CB -0.573 30.894 31.823 -0.594 0.000 0.634 501 V HN 0.533 nan 8.190 nan 0.000 0.444 502 E N 0.189 120.261 120.200 -0.214 0.000 2.058 502 E HA -0.212 4.136 4.350 -0.003 0.000 0.194 502 E C -0.112 176.496 176.600 0.012 0.000 0.997 502 E CA 1.830 58.170 56.400 -0.101 0.000 0.801 502 E CB -0.894 28.774 29.700 -0.055 0.000 0.746 502 E HN 0.484 nan 8.360 nan 0.000 0.450 503 P HA -0.192 nan 4.420 nan 0.000 0.215 503 P C 1.536 178.918 177.300 0.136 0.000 1.153 503 P CA 1.506 64.650 63.100 0.073 0.000 0.853 503 P CB -0.165 31.569 31.700 0.056 0.000 0.788 504 M N -2.260 117.436 119.600 0.160 0.000 2.132 504 M HA -0.129 4.350 4.480 -0.003 0.000 0.263 504 M C 1.585 178.103 176.300 0.362 0.000 1.065 504 M CA 1.908 57.364 55.300 0.260 0.000 1.122 504 M CB -0.362 32.417 32.600 0.298 0.000 1.365 504 M HN -0.219 nan 8.290 nan 0.000 0.411 505 F N 0.974 120.968 119.950 0.072 0.000 2.186 505 F HA -0.079 4.447 4.527 -0.002 0.000 0.299 505 F C 2.469 178.271 175.800 0.004 0.000 1.090 505 F CA 1.146 59.159 58.000 0.020 0.000 1.307 505 F CB -1.127 37.889 39.000 0.026 0.000 1.019 505 F HN 0.200 nan 8.300 nan 0.000 0.489 506 R N -0.824 119.810 120.500 0.224 0.000 2.073 506 R HA -0.214 4.124 4.340 -0.003 0.000 0.234 506 R C 2.073 178.431 176.300 0.095 0.000 1.134 506 R CA 1.731 57.906 56.100 0.125 0.000 0.952 506 R CB -1.011 29.351 30.300 0.103 0.000 0.850 506 R HN 0.323 nan 8.270 nan 0.000 0.433 507 H N 1.141 120.236 119.070 0.042 0.000 2.319 507 H HA -0.065 4.489 4.556 -0.003 0.000 0.299 507 H C 1.963 177.268 175.328 -0.039 0.000 1.092 507 H CA 1.664 57.715 56.048 0.005 0.000 1.302 507 H CB -0.241 29.540 29.762 0.033 0.000 1.373 507 H HN 0.052 nan 8.280 nan 0.000 0.497 508 L N 0.166 121.287 121.223 -0.169 0.000 1.994 508 L HA -0.194 4.145 4.340 -0.003 0.000 0.208 508 L C 2.744 179.542 176.870 -0.121 0.000 1.071 508 L CA 1.949 56.652 54.840 -0.229 0.000 0.745 508 L CB -0.491 41.398 42.059 -0.283 0.000 0.892 508 L HN 0.314 nan 8.230 nan 0.000 0.431 509 K N 0.137 120.483 120.400 -0.089 0.000 2.063 509 K HA -0.201 4.117 4.320 -0.003 0.000 0.208 509 K C 1.773 178.323 176.600 -0.084 0.000 1.048 509 K CA 1.804 58.053 56.287 -0.063 0.000 0.928 509 K CB 0.017 32.500 32.500 -0.029 0.000 0.713 509 K HN 0.281 nan 8.250 nan 0.000 0.442 510 N N -0.383 118.248 118.700 -0.114 0.000 2.396 510 N HA -0.059 4.680 4.740 -0.003 0.000 0.180 510 N C 1.119 176.499 175.510 -0.215 0.000 1.028 510 N CA 1.241 54.217 53.050 -0.124 0.000 0.893 510 N CB 0.076 38.515 38.487 -0.080 0.000 0.967 510 N HN 0.227 nan 8.380 nan 0.000 0.440 511 T N -1.213 113.113 114.554 -0.380 0.000 3.034 511 T HA 0.129 4.477 4.350 -0.003 0.000 0.248 511 T C -0.090 174.180 174.700 -0.716 0.000 1.040 511 T CA 0.319 62.044 62.100 -0.625 0.000 1.107 511 T CB 0.078 68.329 68.868 -1.029 0.000 0.932 511 T HN 0.121 nan 8.240 nan 0.000 0.474 512 Y N 2.097 122.298 120.300 -0.166 0.000 2.721 512 Y HA 0.660 5.208 4.550 -0.003 0.000 0.328 512 Y C 0.378 176.228 175.900 -0.083 0.000 1.003 512 Y CA -1.515 56.520 58.100 -0.109 0.000 1.275 512 Y CB 0.217 38.606 38.460 -0.118 0.000 1.097 512 Y HN 0.082 nan 8.280 nan 0.000 0.514 513 A N 1.808 124.642 122.820 0.022 0.000 2.520 513 A HA 0.447 4.765 4.320 -0.003 0.000 0.245 513 A C 1.411 179.019 177.584 0.041 0.000 1.072 513 A CA 0.803 52.849 52.037 0.014 0.000 0.761 513 A CB -0.541 18.455 19.000 -0.006 0.000 1.004 513 A HN 1.434 nan 8.150 nan 0.000 0.499 514 G N 1.171 109.987 108.800 0.026 0.000 2.175 514 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.244 514 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.244 514 G C 0.276 175.195 174.900 0.032 0.000 0.982 514 G CA 0.046 45.162 45.100 0.027 0.000 0.641 514 G HN 1.043 nan 8.290 nan 0.000 0.527 515 L N 0.883 122.127 121.223 0.034 0.000 2.628 515 L HA 0.087 4.426 4.340 -0.003 0.000 0.274 515 L C 1.508 178.381 176.870 0.005 0.000 1.209 515 L CA 1.019 55.868 54.840 0.016 0.000 0.930 515 L CB 0.611 42.667 42.059 -0.005 0.000 1.183 515 L HN 0.512 nan 8.230 nan 0.000 0.492 516 Q N 4.123 123.939 119.800 0.027 0.000 2.396 516 Q HA 0.189 4.528 4.340 -0.003 0.000 0.220 516 Q C -0.676 175.330 176.000 0.009 0.000 0.900 516 Q CA 0.195 56.009 55.803 0.018 0.000 0.925 516 Q CB 0.870 29.626 28.738 0.031 0.000 1.065 516 Q HN 0.541 nan 8.270 nan 0.000 0.535 517 L N -0.337 120.909 121.223 0.038 0.000 2.591 517 L HA 0.391 4.730 4.340 -0.003 0.000 0.257 517 L C -1.910 174.987 176.870 0.045 0.000 0.935 517 L CA -0.733 54.129 54.840 0.035 0.000 0.873 517 L CB 2.423 44.518 42.059 0.060 0.000 1.397 517 L HN -0.294 nan 8.230 nan 0.000 0.414 518 V N 4.631 124.525 119.914 -0.034 0.000 2.409 518 V HA 0.515 4.634 4.120 -0.003 0.000 0.291 518 V C -0.451 175.688 176.094 0.075 0.000 1.020 518 V CA -0.761 61.513 62.300 -0.043 0.000 0.848 518 V CB 1.755 33.379 31.823 -0.332 0.000 0.990 518 V HN 0.492 nan 8.190 nan 0.000 0.430 519 V N 6.209 126.251 119.914 0.214 0.000 2.385 519 V HA 0.339 4.458 4.120 -0.003 0.000 0.269 519 V C 0.014 176.256 176.094 0.247 0.000 1.043 519 V CA -0.300 62.151 62.300 0.252 0.000 0.906 519 V CB 1.563 33.618 31.823 0.387 0.000 0.995 519 V HN 0.629 nan 8.190 nan 0.000 0.467 520 V N 6.991 127.047 119.914 0.237 0.000 2.417 520 V HA 0.472 4.590 4.120 -0.003 0.000 0.291 520 V C -0.202 176.036 176.094 0.240 0.000 1.024 520 V CA -0.587 61.895 62.300 0.303 0.000 0.861 520 V CB 1.618 33.642 31.823 0.335 0.000 0.985 520 V HN 0.631 nan 8.190 nan 0.000 0.436 521 I N 5.992 126.702 120.570 0.235 0.000 2.331 521 I HA 0.383 4.551 4.170 -0.003 0.000 0.292 521 I C -0.067 176.169 176.117 0.199 0.000 0.998 521 I CA 0.176 61.556 61.300 0.134 0.000 1.267 521 I CB 1.161 39.179 38.000 0.029 0.000 1.386 521 I HN 0.386 nan 8.210 nan 0.000 0.476 522 L N 8.284 129.587 121.223 0.134 0.000 2.309 522 L HA 0.492 4.831 4.340 -0.003 0.000 0.282 522 L C -2.123 174.801 176.870 0.091 0.000 1.036 522 L CA -1.722 53.197 54.840 0.131 0.000 0.806 522 L CB 1.321 43.444 42.059 0.106 0.000 1.220 522 L HN 0.372 nan 8.230 nan 0.000 0.429 523 P HA 0.180 nan 4.420 nan 0.000 0.225 523 P C 0.557 177.881 177.300 0.041 0.000 1.813 523 P CA 0.153 63.294 63.100 0.067 0.000 1.013 523 P CB 0.492 32.243 31.700 0.086 0.000 1.961 524 G N 2.788 111.603 108.800 0.025 0.000 2.539 524 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.256 524 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.256 524 G C -0.922 173.982 174.900 0.007 0.000 1.233 524 G CA -0.376 44.730 45.100 0.009 0.000 0.936 524 G HN 0.527 nan 8.290 nan 0.000 0.571 525 K N 0.810 121.209 120.400 -0.002 0.000 2.263 525 K HA 0.668 4.987 4.320 -0.003 0.000 0.282 525 K C 0.285 176.890 176.600 0.009 0.000 1.089 525 K CA 0.271 56.554 56.287 -0.006 0.000 0.907 525 K CB 1.163 33.652 32.500 -0.018 0.000 1.148 525 K HN 1.172 nan 8.250 nan 0.000 0.470 526 T N -1.485 113.082 114.554 0.020 0.000 2.787 526 T HA 0.452 4.801 4.350 -0.003 0.000 0.297 526 T C -2.012 172.703 174.700 0.025 0.000 1.221 526 T CA -1.687 60.425 62.100 0.021 0.000 1.006 526 T CB 1.129 70.011 68.868 0.023 0.000 1.328 526 T HN 0.180 nan 8.240 nan 0.000 0.509 527 P HA 0.129 nan 4.420 nan 0.000 0.234 527 P C 1.553 178.829 177.300 -0.040 0.000 1.167 527 P CA 0.114 63.212 63.100 -0.002 0.000 0.763 527 P CB -0.171 31.520 31.700 -0.015 0.000 0.835 528 V N -0.852 119.025 119.914 -0.063 0.000 2.332 528 V HA -0.296 3.823 4.120 -0.003 0.000 0.248 528 V C 2.188 178.187 176.094 -0.158 0.000 1.055 528 V CA 1.797 63.982 62.300 -0.191 0.000 1.038 528 V CB -1.256 30.411 31.823 -0.260 0.000 0.651 528 V HN 0.125 nan 8.190 nan 0.000 0.450 529 Y N 1.433 121.657 120.300 -0.127 0.000 2.128 529 Y HA -0.288 4.260 4.550 -0.003 0.000 0.284 529 Y C 2.387 178.245 175.900 -0.071 0.000 1.154 529 Y CA 1.868 59.919 58.100 -0.082 0.000 1.149 529 Y CB -0.572 37.864 38.460 -0.040 0.000 0.976 529 Y HN 0.153 nan 8.280 nan 0.000 0.505 530 A N -0.212 122.590 122.820 -0.030 0.000 1.933 530 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 530 A C 2.101 179.580 177.584 -0.175 0.000 1.175 530 A CA 1.881 53.859 52.037 -0.097 0.000 0.628 530 A CB -0.813 18.194 19.000 0.011 0.000 0.814 530 A HN 0.569 nan 8.150 nan 0.000 0.444 531 E N -0.054 120.041 120.200 -0.175 0.000 2.072 531 E HA -0.107 4.242 4.350 -0.003 0.000 0.191 531 E C 1.797 178.247 176.600 -0.249 0.000 0.985 531 E CA 1.457 57.739 56.400 -0.196 0.000 0.801 531 E CB -0.433 29.140 29.700 -0.212 0.000 0.750 531 E HN 0.213 nan 8.360 nan 0.000 0.452 532 V N 1.152 120.878 119.914 -0.313 0.000 2.282 532 V HA -0.297 3.822 4.120 -0.003 0.000 0.249 532 V C 2.275 178.295 176.094 -0.123 0.000 1.057 532 V CA 2.124 64.285 62.300 -0.232 0.000 1.032 532 V CB -0.516 31.194 31.823 -0.188 0.000 0.645 532 V HN 0.218 nan 8.190 nan 0.000 0.447 533 K N -0.196 120.038 120.400 -0.277 0.000 2.057 533 K HA -0.106 4.212 4.320 -0.003 0.000 0.206 533 K C 2.181 178.719 176.600 -0.104 0.000 1.050 533 K CA 1.214 57.371 56.287 -0.216 0.000 0.935 533 K CB -0.578 31.715 32.500 -0.346 0.000 0.715 533 K HN 0.384 nan 8.250 nan 0.000 0.439 534 R N 0.845 121.280 120.500 -0.108 0.000 2.083 534 R HA -0.118 4.221 4.340 -0.003 0.000 0.237 534 R C 2.107 178.388 176.300 -0.032 0.000 1.137 534 R CA 1.528 57.591 56.100 -0.063 0.000 0.951 534 R CB -0.156 30.104 30.300 -0.068 0.000 0.851 534 R HN -0.050 nan 8.270 nan 0.000 0.434 535 V N -0.092 119.802 119.914 -0.033 0.000 2.323 535 V HA -0.107 4.011 4.120 -0.003 0.000 0.244 535 V C 2.382 178.546 176.094 0.116 0.000 1.041 535 V CA 1.996 64.312 62.300 0.025 0.000 1.025 535 V CB -0.739 31.065 31.823 -0.031 0.000 0.656 535 V HN 0.655 nan 8.190 nan 0.000 0.451 536 G N -0.237 108.659 108.800 0.161 0.000 2.414 536 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.215 536 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.215 536 G C 1.212 176.139 174.900 0.045 0.000 1.188 536 G CA 1.012 46.194 45.100 0.137 0.000 0.783 536 G HN 0.510 nan 8.290 nan 0.000 0.537 537 D N -0.400 120.010 120.400 0.017 0.000 2.194 537 D HA 0.033 4.671 4.640 -0.003 0.000 0.204 537 D C 2.437 178.739 176.300 0.003 0.000 0.964 537 D CA 1.223 55.223 54.000 0.001 0.000 0.846 537 D CB -0.046 40.747 40.800 -0.011 0.000 0.962 537 D HN 0.269 nan 8.370 nan 0.000 0.490 538 T N -0.463 114.093 114.554 0.004 0.000 3.056 538 T HA 0.094 4.442 4.350 -0.003 0.000 0.241 538 T C 2.123 176.827 174.700 0.007 0.000 1.006 538 T CA 0.038 62.138 62.100 0.001 0.000 1.115 538 T CB 0.418 69.283 68.868 -0.006 0.000 0.939 538 T HN -0.103 nan 8.240 nan 0.000 0.462 539 V N 1.460 121.383 119.914 0.014 0.000 2.331 539 V HA 0.164 4.283 4.120 -0.003 0.000 0.242 539 V C 2.082 178.193 176.094 0.028 0.000 1.034 539 V CA 1.346 63.658 62.300 0.019 0.000 1.027 539 V CB -0.337 31.499 31.823 0.021 0.000 0.667 539 V HN 0.351 nan 8.190 nan 0.000 0.457 540 L N -0.208 121.042 121.223 0.044 0.000 2.609 540 L HA 0.426 4.764 4.340 -0.003 0.000 0.230 540 L C 1.504 178.387 176.870 0.021 0.000 1.087 540 L CA 0.720 55.585 54.840 0.042 0.000 0.874 540 L CB -0.117 41.989 42.059 0.078 0.000 1.114 540 L HN 0.543 nan 8.230 nan 0.000 0.488 541 G N 1.773 110.583 108.800 0.017 0.000 2.314 541 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.292 541 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.292 541 G C -0.095 174.798 174.900 -0.011 0.000 1.059 541 G CA 0.204 45.304 45.100 0.001 0.000 0.982 541 G HN 0.256 nan 8.290 nan 0.000 0.505 542 M N 0.259 119.850 119.600 -0.016 0.000 2.294 542 M HA 0.649 5.127 4.480 -0.003 0.000 0.335 542 M C 0.525 176.788 176.300 -0.062 0.000 1.079 542 M CA -0.517 54.750 55.300 -0.055 0.000 0.982 542 M CB 2.215 34.751 32.600 -0.106 0.000 1.651 542 M HN 0.484 nan 8.290 nan 0.000 0.437 543 A N 2.290 125.073 122.820 -0.061 0.000 2.488 543 A HA 0.558 4.876 4.320 -0.003 0.000 0.249 543 A C 0.204 177.747 177.584 -0.069 0.000 1.083 543 A CA -0.111 51.897 52.037 -0.049 0.000 0.768 543 A CB -0.156 18.822 19.000 -0.038 0.000 1.017 543 A HN 0.834 nan 8.150 nan 0.000 0.496 544 T N 0.195 114.726 114.554 -0.038 0.000 2.906 544 T HA 0.647 4.995 4.350 -0.003 0.000 0.295 544 T C -0.847 173.873 174.700 0.033 0.000 1.061 544 T CA -0.752 61.335 62.100 -0.023 0.000 1.000 544 T CB 1.792 70.658 68.868 -0.003 0.000 1.103 544 T HN 0.650 nan 8.240 nan 0.000 0.486 545 Q N 1.036 120.877 119.800 0.069 0.000 2.275 545 Q HA 0.551 4.889 4.340 -0.003 0.000 0.266 545 Q C -1.380 174.706 176.000 0.144 0.000 1.002 545 Q CA -0.469 55.393 55.803 0.099 0.000 0.761 545 Q CB 1.137 29.922 28.738 0.078 0.000 1.255 545 Q HN 1.015 nan 8.270 nan 0.000 0.446 546 C N 2.248 121.654 119.300 0.176 0.000 2.459 546 C HA 0.864 5.322 4.460 -0.003 0.000 0.374 546 C C -0.203 174.878 174.990 0.152 0.000 1.241 546 C CA -0.649 58.488 59.018 0.199 0.000 2.352 546 C CB 0.909 28.832 27.740 0.306 0.000 2.490 546 C HN 0.706 nan 8.230 nan 0.000 0.583 547 V N 3.649 123.637 119.914 0.122 0.000 2.808 547 V HA 0.375 4.494 4.120 -0.003 0.000 0.308 547 V C -1.032 175.080 176.094 0.030 0.000 1.099 547 V CA -0.342 62.001 62.300 0.072 0.000 0.920 547 V CB 2.010 33.873 31.823 0.066 0.000 1.014 547 V HN 0.883 nan 8.190 nan 0.000 0.425 548 Q N 4.471 124.278 119.800 0.012 0.000 2.332 548 Q HA 0.148 4.486 4.340 -0.003 0.000 0.263 548 Q C 1.062 177.040 176.000 -0.037 0.000 0.979 548 Q CA 0.218 56.019 55.803 -0.003 0.000 0.885 548 Q CB 1.352 30.086 28.738 -0.007 0.000 1.218 548 Q HN 0.964 nan 8.270 nan 0.000 0.405 549 M N 4.085 123.668 119.600 -0.029 0.000 2.108 549 M HA -0.309 4.170 4.480 -0.003 0.000 0.257 549 M C 1.656 177.910 176.300 -0.077 0.000 1.071 549 M CA 2.170 57.437 55.300 -0.056 0.000 1.093 549 M CB -0.053 32.534 32.600 -0.022 0.000 1.345 549 M HN 0.585 nan 8.290 nan 0.000 0.403 550 K N -0.923 119.448 120.400 -0.048 0.000 2.283 550 K HA -0.121 4.197 4.320 -0.003 0.000 0.202 550 K C 0.823 177.407 176.600 -0.026 0.000 1.048 550 K CA 1.947 58.210 56.287 -0.039 0.000 0.948 550 K CB -0.664 31.823 32.500 -0.021 0.000 0.742 550 K HN 0.555 nan 8.250 nan 0.000 0.458 551 N N 0.410 119.093 118.700 -0.027 0.000 2.398 551 N HA 0.003 4.742 4.740 -0.003 0.000 0.188 551 N C 0.853 176.359 175.510 -0.007 0.000 1.122 551 N CA -0.055 53.003 53.050 0.013 0.000 0.866 551 N CB 0.660 39.171 38.487 0.040 0.000 0.970 551 N HN -0.024 nan 8.380 nan 0.000 0.462 552 V N 0.189 120.013 119.914 -0.149 0.000 3.085 552 V HA -0.014 4.104 4.120 -0.003 0.000 0.245 552 V C 1.954 178.019 176.094 -0.049 0.000 1.114 552 V CA 0.860 62.975 62.300 -0.308 0.000 1.108 552 V CB 0.015 31.510 31.823 -0.546 0.000 0.798 552 V HN 0.182 nan 8.190 nan 0.000 0.471 553 Q N 0.766 120.523 119.800 -0.071 0.000 2.079 553 Q HA 0.006 4.344 4.340 -0.003 0.000 0.200 553 Q C 0.441 176.479 176.000 0.064 0.000 0.974 553 Q CA 1.072 56.830 55.803 -0.074 0.000 0.840 553 Q CB 0.169 28.810 28.738 -0.162 0.000 0.898 553 Q HN 0.546 nan 8.270 nan 0.000 0.430 554 R N 1.000 121.535 120.500 0.058 0.000 2.467 554 R HA 0.232 4.571 4.340 -0.003 0.000 0.299 554 R C -0.770 175.591 176.300 0.102 0.000 1.120 554 R CA -0.281 55.871 56.100 0.086 0.000 0.940 554 R CB 1.267 31.602 30.300 0.057 0.000 1.161 554 R HN 0.024 nan 8.270 nan 0.000 0.506 555 T N -0.346 114.296 114.554 0.146 0.000 2.899 555 T HA 0.392 4.741 4.350 -0.003 0.000 0.295 555 T C 0.575 175.334 174.700 0.098 0.000 1.033 555 T CA -0.346 61.850 62.100 0.161 0.000 1.084 555 T CB 1.525 70.520 68.868 0.211 0.000 0.979 555 T HN 0.588 nan 8.240 nan 0.000 0.532 556 T N -0.736 113.868 114.554 0.083 0.000 2.896 556 T HA 0.548 4.897 4.350 -0.003 0.000 0.297 556 T C -2.384 172.342 174.700 0.043 0.000 1.108 556 T CA -1.928 60.204 62.100 0.053 0.000 1.004 556 T CB 1.622 70.515 68.868 0.042 0.000 1.159 556 T HN 0.259 nan 8.240 nan 0.000 0.499 557 P HA -0.130 nan 4.420 nan 0.000 0.216 557 P C 1.484 178.793 177.300 0.016 0.000 1.153 557 P CA 1.329 64.437 63.100 0.013 0.000 0.858 557 P CB 0.060 31.762 31.700 0.004 0.000 0.789 558 Q N -1.049 118.762 119.800 0.019 0.000 2.084 558 Q HA -0.142 4.197 4.340 -0.003 0.000 0.202 558 Q C 2.231 178.250 176.000 0.031 0.000 0.978 558 Q CA 2.490 58.304 55.803 0.019 0.000 0.844 558 Q CB -1.408 27.340 28.738 0.017 0.000 0.898 558 Q HN 0.397 nan 8.270 nan 0.000 0.426 559 T N -1.313 113.268 114.554 0.044 0.000 2.857 559 T HA -0.047 4.301 4.350 -0.003 0.000 0.266 559 T C 1.836 176.582 174.700 0.078 0.000 1.048 559 T CA 0.718 62.856 62.100 0.062 0.000 1.139 559 T CB -0.376 68.537 68.868 0.075 0.000 0.874 559 T HN 0.127 nan 8.240 nan 0.000 0.455 560 L N 1.398 122.663 121.223 0.071 0.000 2.046 560 L HA -0.096 4.243 4.340 -0.003 0.000 0.208 560 L C 3.230 180.115 176.870 0.025 0.000 1.077 560 L CA 1.500 56.367 54.840 0.045 0.000 0.747 560 L CB -0.776 41.283 42.059 0.000 0.000 0.896 560 L HN 0.396 nan 8.230 nan 0.000 0.432 561 S N 0.236 115.949 115.700 0.021 0.000 2.353 561 S HA -0.210 4.258 4.470 -0.003 0.000 0.222 561 S C 1.891 176.513 174.600 0.037 0.000 1.035 561 S CA 1.776 59.988 58.200 0.021 0.000 1.025 561 S CB -0.274 62.932 63.200 0.010 0.000 0.902 561 S HN 0.435 nan 8.310 nan 0.000 0.440 562 N N 1.534 120.257 118.700 0.039 0.000 2.037 562 N HA -0.125 4.613 4.740 -0.003 0.000 0.196 562 N C 1.676 177.216 175.510 0.051 0.000 1.034 562 N CA 1.490 54.565 53.050 0.043 0.000 0.861 562 N CB -1.026 37.486 38.487 0.041 0.000 1.039 562 N HN 0.387 nan 8.380 nan 0.000 0.427 563 L N 1.048 122.306 121.223 0.060 0.000 2.012 563 L HA -0.132 4.206 4.340 -0.003 0.000 0.210 563 L C 2.291 179.184 176.870 0.039 0.000 1.073 563 L CA 1.527 56.406 54.840 0.066 0.000 0.748 563 L CB -0.859 41.261 42.059 0.102 0.000 0.891 563 L HN 0.189 nan 8.230 nan 0.000 0.431 564 C N -0.929 118.388 119.300 0.028 0.000 2.429 564 C HA -0.150 4.309 4.460 -0.003 0.000 0.277 564 C C 2.757 177.781 174.990 0.058 0.000 1.262 564 C CA 0.808 59.843 59.018 0.028 0.000 1.733 564 C CB -1.061 26.706 27.740 0.045 0.000 2.010 564 C HN 0.562 nan 8.230 nan 0.000 0.483 565 L N 0.494 121.764 121.223 0.077 0.000 2.027 565 L HA -0.168 4.170 4.340 -0.003 0.000 0.206 565 L C 2.682 179.579 176.870 0.045 0.000 1.074 565 L CA 1.559 56.450 54.840 0.085 0.000 0.745 565 L CB -0.586 41.524 42.059 0.084 0.000 0.898 565 L HN 0.359 nan 8.230 nan 0.000 0.433 566 K N 0.187 120.612 120.400 0.042 0.000 2.044 566 K HA -0.203 4.116 4.320 -0.003 0.000 0.210 566 K C 2.048 178.662 176.600 0.022 0.000 1.049 566 K CA 1.543 57.852 56.287 0.038 0.000 0.927 566 K CB -0.330 32.199 32.500 0.049 0.000 0.713 566 K HN 0.272 nan 8.250 nan 0.000 0.443 567 I N 1.551 122.126 120.570 0.008 0.000 2.226 567 I HA -0.300 3.868 4.170 -0.003 0.000 0.245 567 I C 2.501 178.594 176.117 -0.039 0.000 1.100 567 I CA 0.951 62.238 61.300 -0.020 0.000 1.374 567 I CB -0.404 37.567 38.000 -0.049 0.000 1.057 567 I HN 0.316 nan 8.210 nan 0.000 0.413 568 N N 1.078 119.749 118.700 -0.049 0.000 2.120 568 N HA -0.162 4.576 4.740 -0.003 0.000 0.188 568 N C 1.964 177.480 175.510 0.011 0.000 1.024 568 N CA 1.513 54.501 53.050 -0.102 0.000 0.852 568 N CB 0.084 38.424 38.487 -0.245 0.000 1.003 568 N HN 0.113 nan 8.380 nan 0.000 0.424 569 V N 1.723 121.659 119.914 0.037 0.000 2.332 569 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 569 V C 2.405 178.515 176.094 0.026 0.000 1.055 569 V CA 1.672 64.020 62.300 0.080 0.000 1.038 569 V CB -0.392 31.463 31.823 0.053 0.000 0.651 569 V HN 0.346 nan 8.190 nan 0.000 0.450 570 K N -0.320 120.079 120.400 -0.002 0.000 2.025 570 K HA -0.019 4.299 4.320 -0.003 0.000 0.207 570 K C 1.879 178.445 176.600 -0.057 0.000 1.049 570 K CA 1.239 57.513 56.287 -0.022 0.000 0.933 570 K CB -0.182 32.310 32.500 -0.012 0.000 0.714 570 K HN 0.359 nan 8.250 nan 0.000 0.438 571 L N 0.383 121.563 121.223 -0.071 0.000 2.592 571 L HA 0.118 4.457 4.340 -0.003 0.000 0.227 571 L C 1.238 178.014 176.870 -0.157 0.000 1.127 571 L CA -0.377 54.405 54.840 -0.096 0.000 0.884 571 L CB 0.028 42.036 42.059 -0.085 0.000 1.065 571 L HN 0.125 nan 8.230 nan 0.000 0.457 572 G N 0.000 108.668 108.800 -0.219 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 44.796 45.100 -0.507 0.000 0.502 572 G HN 0.000 nan 8.290 nan 0.000 0.925