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 3luh_1_B 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 0.000 176.595 176.600 -0.009 0.000 0.988 440 K CA 0.000 56.296 56.287 0.015 0.000 0.838 440 K CB 0.000 32.507 32.500 0.012 0.000 1.064 441 Q N 1.062 120.829 119.800 -0.055 0.000 2.311 441 Q HA 0.109 4.489 4.340 0.068 0.000 0.272 441 Q C -1.034 174.774 176.000 -0.320 0.000 1.012 441 Q CA -0.069 55.643 55.803 -0.152 0.000 0.891 441 Q CB 0.299 28.928 28.738 -0.181 0.000 1.201 441 Q HN 0.201 nan 8.270 nan 0.000 0.391 442 F N 4.382 124.123 119.950 -0.350 0.000 2.385 442 F HA 0.242 4.742 4.527 -0.045 0.000 0.336 442 F C -0.426 175.117 175.800 -0.429 0.000 1.100 442 F CA -0.432 57.374 58.000 -0.322 0.000 1.116 442 F CB 0.764 39.679 39.000 -0.140 0.000 1.166 442 F HN 0.545 nan 8.300 nan 0.000 0.511 443 H N 3.686 122.388 119.070 -0.613 0.000 2.551 443 H HA 0.260 4.841 4.556 0.042 0.000 0.321 443 H C -0.111 175.003 175.328 -0.356 0.000 1.028 443 H CA -0.493 55.349 56.048 -0.343 0.000 1.215 443 H CB 1.109 30.702 29.762 -0.282 0.000 1.414 443 H HN 0.648 nan 8.280 nan 0.000 0.480 444 T N -1.294 113.285 114.554 0.041 0.000 2.944 444 T HA 0.486 4.876 4.350 0.068 0.000 0.284 444 T C 1.187 175.915 174.700 0.047 0.000 1.010 444 T CA -0.272 61.884 62.100 0.094 0.000 1.025 444 T CB 1.746 70.722 68.868 0.179 0.000 1.079 444 T HN 0.727 nan 8.240 nan 0.000 0.516 445 G N 0.993 109.816 108.800 0.037 0.000 2.136 445 G HA2 -0.194 3.806 3.960 0.068 0.000 0.242 445 G HA3 -0.194 3.806 3.960 0.068 0.000 0.242 445 G C 0.104 175.001 174.900 -0.006 0.000 0.989 445 G CA 0.179 45.290 45.100 0.017 0.000 0.682 445 G HN 1.323 nan 8.290 nan 0.000 0.522 446 I N -2.922 117.633 120.570 -0.025 0.000 2.664 446 I HA 0.883 5.094 4.170 0.068 0.000 0.308 446 I C -0.138 175.956 176.117 -0.039 0.000 0.984 446 I CA -1.034 60.239 61.300 -0.046 0.000 1.213 446 I CB 1.485 39.436 38.000 -0.083 0.000 1.379 446 I HN 0.044 nan 8.210 nan 0.000 0.501 447 E N 4.132 124.309 120.200 -0.037 0.000 2.241 447 E HA 0.478 4.868 4.350 0.068 0.000 0.263 447 E C -1.429 175.155 176.600 -0.026 0.000 0.882 447 E CA -0.557 55.827 56.400 -0.026 0.000 0.769 447 E CB 2.748 32.444 29.700 -0.007 0.000 1.185 447 E HN 0.522 nan 8.360 nan 0.000 0.415 448 I N 3.768 124.315 120.570 -0.039 0.000 2.310 448 I HA 0.144 4.355 4.170 0.068 0.000 0.287 448 I C 0.939 177.096 176.117 0.066 0.000 1.073 448 I CA 0.135 61.419 61.300 -0.027 0.000 1.216 448 I CB 0.539 38.458 38.000 -0.135 0.000 1.415 448 I HN 0.379 nan 8.210 nan 0.000 0.480 449 K N 3.307 123.773 120.400 0.109 0.000 2.244 449 K HA 0.262 4.622 4.320 0.068 0.000 0.200 449 K C -0.013 176.710 176.600 0.205 0.000 1.052 449 K CA 0.607 56.981 56.287 0.145 0.000 0.980 449 K CB 0.691 33.238 32.500 0.077 0.000 0.838 449 K HN 0.266 nan 8.250 nan 0.000 0.481 450 V N 3.522 123.542 119.914 0.177 0.000 2.326 450 V HA 0.306 4.466 4.120 0.068 0.000 0.281 450 V C -0.892 175.311 176.094 0.183 0.000 1.015 450 V CA -0.811 61.559 62.300 0.115 0.000 0.823 450 V CB 0.687 32.543 31.823 0.054 0.000 1.009 450 V HN 0.271 nan 8.190 nan 0.000 0.436 451 W N 3.809 125.059 121.300 -0.083 0.000 3.167 451 W HA 0.918 5.657 4.660 0.132 0.000 0.324 451 W C -1.096 175.361 176.519 -0.103 0.000 1.230 451 W CA -1.216 56.076 57.345 -0.089 0.000 1.184 451 W CB 1.723 31.150 29.460 -0.054 0.000 1.414 451 W HN 0.617 nan 8.180 nan 0.000 0.551 452 A N 2.769 125.567 122.820 -0.038 0.000 2.430 452 A HA 0.902 5.262 4.320 0.068 0.000 0.300 452 A C -1.548 176.066 177.584 0.050 0.000 1.124 452 A CA -1.049 50.888 52.037 -0.166 0.000 0.766 452 A CB 1.868 20.751 19.000 -0.195 0.000 1.328 452 A HN 0.599 nan 8.150 nan 0.000 0.424 453 I N 0.862 121.457 120.570 0.043 0.000 2.436 453 I HA 0.561 4.771 4.170 0.068 0.000 0.289 453 I C 0.208 176.396 176.117 0.119 0.000 1.010 453 I CA -0.477 60.891 61.300 0.113 0.000 1.098 453 I CB 2.022 40.056 38.000 0.056 0.000 1.266 453 I HN 0.699 nan 8.210 nan 0.000 0.434 454 A N 5.352 128.249 122.820 0.129 0.000 2.273 454 A HA 0.479 4.839 4.320 0.068 0.000 0.315 454 A C -0.793 176.740 177.584 -0.084 0.000 1.256 454 A CA -0.396 51.663 52.037 0.037 0.000 0.851 454 A CB 1.087 20.217 19.000 0.215 0.000 1.172 454 A HN 0.824 nan 8.150 nan 0.000 0.508 455 C N 3.625 122.750 119.300 -0.291 0.000 2.239 455 C HA 0.624 5.125 4.460 0.068 0.000 0.325 455 C C 0.311 175.192 174.990 -0.183 0.000 1.231 455 C CA -0.433 58.468 59.018 -0.197 0.000 1.652 455 C CB -1.643 25.876 27.740 -0.369 0.000 2.284 455 C HN 0.801 nan 8.230 nan 0.000 0.499 456 F N 3.622 123.632 119.950 0.101 0.000 2.693 456 F HA 0.347 4.912 4.527 0.064 0.000 0.303 456 F C 1.408 177.272 175.800 0.107 0.000 1.097 456 F CA 0.276 58.342 58.000 0.110 0.000 1.330 456 F CB -0.141 38.914 39.000 0.092 0.000 1.067 456 F HN 0.703 nan 8.300 nan 0.000 0.565 457 A N 0.279 123.238 122.820 0.231 0.000 2.306 457 A HA 0.662 5.023 4.320 0.068 0.000 0.330 457 A C -2.434 175.263 177.584 0.188 0.000 1.146 457 A CA -1.785 50.355 52.037 0.172 0.000 0.827 457 A CB 0.173 19.245 19.000 0.120 0.000 1.178 457 A HN -0.118 nan 8.150 nan 0.000 0.490 458 P HA 0.072 nan 4.420 nan 0.000 0.269 458 P C 0.518 177.806 177.300 -0.020 0.000 1.209 458 P CA -0.083 63.037 63.100 0.033 0.000 0.776 458 P CB 0.542 32.243 31.700 0.003 0.000 0.876 459 Q N 3.009 122.608 119.800 -0.335 0.000 2.135 459 Q HA -0.250 4.130 4.340 0.068 0.000 0.204 459 Q C 1.693 177.610 176.000 -0.139 0.000 0.981 459 Q CA 1.645 57.145 55.803 -0.505 0.000 0.856 459 Q CB -0.095 28.059 28.738 -0.973 0.000 0.902 459 Q HN 0.298 nan 8.270 nan 0.000 0.425 460 R N -0.236 120.199 120.500 -0.109 0.000 2.133 460 R HA -0.216 4.165 4.340 0.068 0.000 0.247 460 R C 2.244 178.555 176.300 0.019 0.000 1.151 460 R CA 2.013 58.091 56.100 -0.037 0.000 0.971 460 R CB -0.175 30.105 30.300 -0.033 0.000 0.866 460 R HN 0.482 nan 8.270 nan 0.000 0.447 461 Q N -1.161 118.653 119.800 0.022 0.000 2.259 461 Q HA 0.064 4.444 4.340 0.068 0.000 0.201 461 Q C 0.378 176.395 176.000 0.028 0.000 0.938 461 Q CA 0.387 56.204 55.803 0.023 0.000 0.872 461 Q CB 0.751 29.489 28.738 0.001 0.000 0.971 461 Q HN 0.153 nan 8.270 nan 0.000 0.494 462 C N 2.896 122.256 119.300 0.101 0.000 2.357 462 C HA 0.416 4.916 4.460 0.068 0.000 0.300 462 C C 0.663 175.868 174.990 0.357 0.000 1.074 462 C CA -0.679 58.440 59.018 0.169 0.000 1.566 462 C CB -1.040 26.781 27.740 0.135 0.000 1.791 462 C HN 0.426 nan 8.230 nan 0.000 0.415 463 T N 0.292 115.151 114.554 0.509 0.000 2.824 463 T HA 0.231 4.621 4.350 0.068 0.000 0.277 463 T C 1.169 176.005 174.700 0.227 0.000 0.975 463 T CA -0.164 62.102 62.100 0.276 0.000 0.966 463 T CB 0.902 69.830 68.868 0.101 0.000 1.054 463 T HN 0.719 nan 8.240 nan 0.000 0.533 464 E N -0.457 119.830 120.200 0.146 0.000 2.118 464 E HA -0.145 4.246 4.350 0.068 0.000 0.195 464 E C 1.875 178.512 176.600 0.061 0.000 0.992 464 E CA 1.058 57.525 56.400 0.112 0.000 0.804 464 E CB -0.147 29.596 29.700 0.071 0.000 0.741 464 E HN 0.507 nan 8.360 nan 0.000 0.458 465 V N 0.174 120.073 119.914 -0.025 0.000 2.548 465 V HA -0.203 3.958 4.120 0.068 0.000 0.249 465 V C 1.529 177.603 176.094 -0.032 0.000 1.055 465 V CA 2.156 64.417 62.300 -0.066 0.000 1.065 465 V CB -0.368 31.367 31.823 -0.146 0.000 0.681 465 V HN 0.388 nan 8.190 nan 0.000 0.462 466 H N -0.242 118.880 119.070 0.087 0.000 2.293 466 H HA -0.122 4.474 4.556 0.066 0.000 0.300 466 H C 2.241 177.659 175.328 0.149 0.000 1.082 466 H CA 2.214 58.321 56.048 0.099 0.000 1.308 466 H CB -0.196 29.607 29.762 0.069 0.000 1.375 466 H HN 0.337 nan 8.280 nan 0.000 0.495 467 L N 0.541 121.921 121.223 0.262 0.000 2.042 467 L HA -0.217 4.164 4.340 0.068 0.000 0.210 467 L C 2.302 179.338 176.870 0.277 0.000 1.076 467 L CA 1.458 56.451 54.840 0.255 0.000 0.749 467 L CB -0.308 41.842 42.059 0.151 0.000 0.893 467 L HN 0.263 nan 8.230 nan 0.000 0.432 468 K N -0.310 120.196 120.400 0.178 0.000 2.062 468 K HA -0.098 4.263 4.320 0.068 0.000 0.205 468 K C 2.413 179.092 176.600 0.132 0.000 1.051 468 K CA 1.540 57.906 56.287 0.131 0.000 0.941 468 K CB -0.058 32.486 32.500 0.074 0.000 0.719 468 K HN 0.374 nan 8.250 nan 0.000 0.440 469 S N 0.867 116.653 115.700 0.142 0.000 2.387 469 S HA -0.151 4.359 4.470 0.068 0.000 0.226 469 S C 1.937 176.634 174.600 0.162 0.000 1.026 469 S CA 0.604 58.880 58.200 0.126 0.000 0.972 469 S CB -0.607 62.662 63.200 0.115 0.000 0.814 469 S HN 0.326 nan 8.310 nan 0.000 0.477 470 F N 3.239 123.243 119.950 0.091 0.000 2.095 470 F HA -0.103 4.469 4.527 0.075 0.000 0.298 470 F C 2.349 178.200 175.800 0.085 0.000 1.104 470 F CA 2.069 60.121 58.000 0.086 0.000 1.232 470 F CB -1.203 37.857 39.000 0.100 0.000 0.987 470 F HN 0.180 nan 8.300 nan 0.000 0.475 471 T N -0.146 114.400 114.554 -0.013 0.000 2.720 471 T HA -0.247 4.144 4.350 0.068 0.000 0.268 471 T C 1.684 176.325 174.700 -0.098 0.000 1.037 471 T CA 1.745 63.800 62.100 -0.075 0.000 1.144 471 T CB -0.389 68.605 68.868 0.211 0.000 0.864 471 T HN 0.372 nan 8.240 nan 0.000 0.444 472 E N 0.882 121.070 120.200 -0.021 0.000 2.150 472 E HA -0.123 4.267 4.350 0.068 0.000 0.193 472 E C 2.290 178.853 176.600 -0.061 0.000 0.985 472 E CA 1.123 57.512 56.400 -0.018 0.000 0.814 472 E CB -0.191 29.518 29.700 0.015 0.000 0.752 472 E HN 0.310 nan 8.360 nan 0.000 0.466 473 Q N -0.244 119.504 119.800 -0.087 0.000 2.123 473 Q HA -0.070 4.310 4.340 0.068 0.000 0.199 473 Q C 2.223 178.125 176.000 -0.164 0.000 0.966 473 Q CA 0.879 56.628 55.803 -0.090 0.000 0.845 473 Q CB -0.388 28.326 28.738 -0.040 0.000 0.907 473 Q HN 0.340 nan 8.270 nan 0.000 0.439 474 L N 1.127 122.157 121.223 -0.321 0.000 2.093 474 L HA -0.116 4.265 4.340 0.068 0.000 0.208 474 L C 2.490 179.209 176.870 -0.250 0.000 1.085 474 L CA 1.653 56.267 54.840 -0.377 0.000 0.755 474 L CB -0.437 41.208 42.059 -0.691 0.000 0.904 474 L HN 0.064 nan 8.230 nan 0.000 0.435 475 R N -0.294 120.090 120.500 -0.193 0.000 2.083 475 R HA -0.201 4.179 4.340 0.068 0.000 0.237 475 R C 2.262 178.511 176.300 -0.083 0.000 1.137 475 R CA 1.984 58.014 56.100 -0.118 0.000 0.951 475 R CB -0.132 30.140 30.300 -0.047 0.000 0.851 475 R HN 0.381 nan 8.270 nan 0.000 0.434 476 K N 0.195 120.554 120.400 -0.069 0.000 2.025 476 K HA -0.114 4.247 4.320 0.068 0.000 0.207 476 K C 2.175 178.748 176.600 -0.044 0.000 1.049 476 K CA 1.491 57.752 56.287 -0.044 0.000 0.933 476 K CB -0.230 32.251 32.500 -0.033 0.000 0.714 476 K HN 0.270 nan 8.250 nan 0.000 0.438 477 I N 1.376 121.912 120.570 -0.058 0.000 2.353 477 I HA -0.261 3.949 4.170 0.068 0.000 0.248 477 I C 2.306 178.402 176.117 -0.036 0.000 1.119 477 I CA 1.236 62.510 61.300 -0.044 0.000 1.417 477 I CB -0.071 37.903 38.000 -0.044 0.000 1.078 477 I HN 0.192 nan 8.210 nan 0.000 0.421 478 S N 0.928 116.591 115.700 -0.061 0.000 2.382 478 S HA -0.244 4.266 4.470 0.068 0.000 0.228 478 S C 2.278 176.867 174.600 -0.019 0.000 1.027 478 S CA 0.790 58.963 58.200 -0.046 0.000 0.991 478 S CB -0.620 62.511 63.200 -0.115 0.000 0.823 478 S HN 0.447 nan 8.310 nan 0.000 0.469 479 R N 1.865 122.346 120.500 -0.031 0.000 2.073 479 R HA -0.132 4.249 4.340 0.068 0.000 0.234 479 R C 1.401 177.702 176.300 0.002 0.000 1.134 479 R CA 2.152 58.244 56.100 -0.013 0.000 0.952 479 R CB -1.329 28.960 30.300 -0.017 0.000 0.850 479 R HN 0.370 nan 8.270 nan 0.000 0.433 480 D N 0.470 120.868 120.400 -0.004 0.000 2.133 480 D HA -0.152 4.529 4.640 0.068 0.000 0.195 480 D C 1.283 177.589 176.300 0.009 0.000 0.997 480 D CA 1.875 55.873 54.000 -0.003 0.000 0.840 480 D CB -0.215 40.576 40.800 -0.015 0.000 0.947 480 D HN 0.401 nan 8.370 nan 0.000 0.452 481 A N -0.663 122.174 122.820 0.029 0.000 2.302 481 A HA 0.456 4.817 4.320 0.068 0.000 0.219 481 A C 1.624 179.312 177.584 0.174 0.000 1.243 481 A CA 0.818 52.896 52.037 0.068 0.000 0.856 481 A CB -0.401 18.652 19.000 0.089 0.000 0.893 481 A HN 0.237 nan 8.150 nan 0.000 0.491 482 G N -0.266 108.597 108.800 0.105 0.000 2.179 482 G HA2 -0.298 3.702 3.960 0.068 0.000 0.257 482 G HA3 -0.298 3.702 3.960 0.068 0.000 0.257 482 G C 0.314 175.263 174.900 0.082 0.000 1.010 482 G CA 0.741 45.902 45.100 0.101 0.000 0.736 482 G HN 1.261 nan 8.290 nan 0.000 0.513 483 M N -1.467 118.172 119.600 0.064 0.000 3.124 483 M HA 0.396 4.916 4.480 0.068 0.000 0.298 483 M C -2.786 173.490 176.300 -0.039 0.000 1.403 483 M CA -1.920 53.375 55.300 -0.008 0.000 0.651 483 M CB 1.342 33.918 32.600 -0.040 0.000 1.412 483 M HN -0.060 nan 8.290 nan 0.000 0.477 484 P HA 0.095 nan 4.420 nan 0.000 0.260 484 P C -0.632 176.613 177.300 -0.090 0.000 1.185 484 P CA 0.713 63.784 63.100 -0.049 0.000 0.763 484 P CB 0.688 32.376 31.700 -0.022 0.000 0.776 485 I N 3.198 123.673 120.570 -0.158 0.000 2.315 485 I HA 0.157 4.367 4.170 0.068 0.000 0.291 485 I C 1.310 177.351 176.117 -0.126 0.000 1.006 485 I CA -0.699 60.436 61.300 -0.276 0.000 1.265 485 I CB 0.939 38.605 38.000 -0.557 0.000 1.387 485 I HN 0.377 nan 8.210 nan 0.000 0.475 486 Q N 4.275 124.109 119.800 0.056 0.000 2.304 486 Q HA -0.027 4.353 4.340 0.068 0.000 0.301 486 Q C 1.266 177.490 176.000 0.373 0.000 1.063 486 Q CA 0.492 56.432 55.803 0.228 0.000 0.947 486 Q CB 1.012 29.929 28.738 0.298 0.000 1.201 486 Q HN 0.906 nan 8.270 nan 0.000 0.389 487 G N 2.884 111.814 108.800 0.217 0.000 2.559 487 G HA2 -0.187 3.813 3.960 0.068 0.000 0.216 487 G HA3 -0.187 3.813 3.960 0.068 0.000 0.216 487 G C 0.228 175.271 174.900 0.237 0.000 1.126 487 G CA 0.295 45.522 45.100 0.211 0.000 0.778 487 G HN 0.547 nan 8.290 nan 0.000 0.543 488 Q N 0.818 120.730 119.800 0.188 0.000 2.357 488 Q HA 0.375 4.756 4.340 0.068 0.000 0.266 488 Q C -2.496 173.314 176.000 -0.317 0.000 1.021 488 Q CA -2.631 53.160 55.803 -0.020 0.000 0.784 488 Q CB 2.780 31.501 28.738 -0.028 0.000 1.243 488 Q HN 0.045 nan 8.270 nan 0.000 0.465 489 P HA 0.016 nan 4.420 nan 0.000 0.272 489 P C 0.409 177.329 177.300 -0.633 0.000 1.223 489 P CA -0.146 62.194 63.100 -1.267 0.000 0.784 489 P CB 1.054 32.009 31.700 -1.242 0.000 0.923 490 C N 0.760 119.707 119.300 -0.589 0.000 2.539 490 C HA 0.460 4.961 4.460 0.068 0.000 0.268 490 C C 0.444 175.219 174.990 -0.359 0.000 1.395 490 C CA -0.377 58.398 59.018 -0.406 0.000 1.757 490 C CB -1.858 25.590 27.740 -0.487 0.000 1.851 490 C HN 0.537 nan 8.230 nan 0.000 0.545 491 F N -0.467 119.155 119.950 -0.547 0.000 2.654 491 F HA 0.505 5.071 4.527 0.065 0.000 0.314 491 F C -1.457 174.155 175.800 -0.313 0.000 1.116 491 F CA -0.708 57.065 58.000 -0.379 0.000 1.017 491 F CB 0.926 39.633 39.000 -0.488 0.000 1.285 491 F HN 0.096 nan 8.300 nan 0.000 0.448 492 C N 6.926 125.873 119.300 -0.588 0.000 2.892 492 C HA 0.667 5.168 4.460 0.068 0.000 0.360 492 C C -1.722 172.923 174.990 -0.575 0.000 1.054 492 C CA -0.399 58.368 59.018 -0.419 0.000 1.326 492 C CB 0.066 27.629 27.740 -0.296 0.000 1.806 492 C HN 0.929 nan 8.230 nan 0.000 0.490 493 K N 3.768 123.848 120.400 -0.533 0.000 2.477 493 K HA 0.550 4.911 4.320 0.068 0.000 0.255 493 K C -1.525 174.866 176.600 -0.348 0.000 0.952 493 K CA -0.511 55.522 56.287 -0.423 0.000 0.826 493 K CB 2.111 34.344 32.500 -0.445 0.000 1.331 493 K HN 0.546 nan 8.250 nan 0.000 0.437 494 Y N 0.497 120.705 120.300 -0.153 0.000 2.307 494 Y HA 0.569 5.162 4.550 0.071 0.000 0.324 494 Y C 0.407 176.194 175.900 -0.188 0.000 1.238 494 Y CA -0.122 57.883 58.100 -0.158 0.000 1.280 494 Y CB 1.620 40.023 38.460 -0.095 0.000 1.248 494 Y HN 0.674 nan 8.280 nan 0.000 0.508 495 A N 1.648 124.386 122.820 -0.136 0.000 2.599 495 A HA 0.747 5.107 4.320 0.068 0.000 0.290 495 A C -1.694 175.913 177.584 0.039 0.000 1.101 495 A CA -1.003 50.961 52.037 -0.121 0.000 0.674 495 A CB 1.904 20.730 19.000 -0.290 0.000 1.277 495 A HN 0.673 nan 8.150 nan 0.000 0.419 496 Q N -0.060 119.850 119.800 0.184 0.000 2.289 496 Q HA 0.558 4.938 4.340 0.068 0.000 0.270 496 Q C -0.283 175.861 176.000 0.239 0.000 1.038 496 Q CA -0.225 55.728 55.803 0.250 0.000 0.812 496 Q CB 2.354 31.175 28.738 0.137 0.000 1.300 496 Q HN 2.434 nan 8.270 nan 0.000 0.427 497 G N 0.579 109.511 108.800 0.220 0.000 2.721 497 G HA2 -0.050 3.950 3.960 0.068 0.000 0.686 497 G HA3 -0.050 3.950 3.960 0.068 0.000 0.686 497 G C 0.499 175.417 174.900 0.030 0.000 1.236 497 G CA -0.265 44.891 45.100 0.093 0.000 0.786 497 G HN 0.750 nan 8.290 nan 0.000 0.616 498 A N 0.800 123.586 122.820 -0.057 0.000 1.917 498 A HA -0.073 4.288 4.320 0.068 0.000 0.219 498 A C 2.090 179.624 177.584 -0.083 0.000 1.182 498 A CA 2.637 54.597 52.037 -0.127 0.000 0.633 498 A CB -0.476 18.461 19.000 -0.105 0.000 0.819 498 A HN 0.880 nan 8.150 nan 0.000 0.448 499 D N -0.246 120.138 120.400 -0.028 0.000 2.271 499 D HA -0.124 4.557 4.640 0.068 0.000 0.207 499 D C 2.203 178.507 176.300 0.007 0.000 0.983 499 D CA 1.594 55.587 54.000 -0.012 0.000 0.878 499 D CB -0.162 40.641 40.800 0.005 0.000 0.920 499 D HN 0.630 nan 8.370 nan 0.000 0.479 500 S N -1.141 114.592 115.700 0.054 0.000 2.548 500 S HA 0.036 4.546 4.470 0.068 0.000 0.215 500 S C 1.940 176.598 174.600 0.096 0.000 0.976 500 S CA -0.072 58.191 58.200 0.107 0.000 0.908 500 S CB 0.109 63.419 63.200 0.185 0.000 0.781 500 S HN 0.024 nan 8.310 nan 0.000 0.519 501 V N 2.191 122.086 119.914 -0.032 0.000 2.223 501 V HA -0.166 3.995 4.120 0.068 0.000 0.244 501 V C 2.808 178.678 176.094 -0.373 0.000 1.045 501 V CA 2.342 64.458 62.300 -0.306 0.000 1.000 501 V CB -0.832 30.657 31.823 -0.557 0.000 0.635 501 V HN 0.621 nan 8.190 nan 0.000 0.445 502 E N 0.173 120.237 120.200 -0.226 0.000 2.038 502 E HA -0.212 4.178 4.350 0.068 0.000 0.195 502 E C -0.098 176.511 176.600 0.014 0.000 1.000 502 E CA 1.785 58.122 56.400 -0.105 0.000 0.803 502 E CB -0.912 28.750 29.700 -0.063 0.000 0.750 502 E HN 0.470 nan 8.360 nan 0.000 0.448 503 P HA -0.223 nan 4.420 nan 0.000 0.216 503 P C 1.546 178.928 177.300 0.137 0.000 1.154 503 P CA 1.602 64.746 63.100 0.072 0.000 0.865 503 P CB -0.182 31.552 31.700 0.056 0.000 0.789 504 M N -2.469 117.229 119.600 0.163 0.000 2.156 504 M HA -0.124 4.397 4.480 0.068 0.000 0.264 504 M C 1.621 178.153 176.300 0.386 0.000 1.067 504 M CA 1.903 57.366 55.300 0.271 0.000 1.131 504 M CB -0.329 32.465 32.600 0.323 0.000 1.368 504 M HN -0.219 nan 8.290 nan 0.000 0.416 505 F N 0.850 120.838 119.950 0.063 0.000 2.186 505 F HA -0.040 4.530 4.527 0.072 0.000 0.299 505 F C 2.497 178.300 175.800 0.005 0.000 1.090 505 F CA 1.098 59.108 58.000 0.016 0.000 1.307 505 F CB -1.118 37.898 39.000 0.025 0.000 1.019 505 F HN 0.177 nan 8.300 nan 0.000 0.489 506 R N -0.792 119.842 120.500 0.224 0.000 2.096 506 R HA -0.219 4.162 4.340 0.068 0.000 0.235 506 R C 2.081 178.439 176.300 0.097 0.000 1.127 506 R CA 1.681 57.855 56.100 0.123 0.000 0.968 506 R CB -0.874 29.485 30.300 0.100 0.000 0.861 506 R HN 0.372 nan 8.270 nan 0.000 0.440 507 H N 0.909 120.009 119.070 0.050 0.000 2.353 507 H HA -0.041 4.555 4.556 0.067 0.000 0.300 507 H C 1.940 177.258 175.328 -0.016 0.000 1.090 507 H CA 1.532 57.592 56.048 0.020 0.000 1.327 507 H CB -0.164 29.626 29.762 0.046 0.000 1.383 507 H HN 0.049 nan 8.280 nan 0.000 0.508 508 L N 0.137 121.277 121.223 -0.140 0.000 1.994 508 L HA -0.167 4.214 4.340 0.068 0.000 0.208 508 L C 2.715 179.515 176.870 -0.116 0.000 1.071 508 L CA 1.929 56.646 54.840 -0.206 0.000 0.745 508 L CB -0.477 41.402 42.059 -0.301 0.000 0.892 508 L HN 0.291 nan 8.230 nan 0.000 0.431 509 K N 0.591 120.940 120.400 -0.085 0.000 2.063 509 K HA -0.199 4.162 4.320 0.068 0.000 0.208 509 K C 1.665 178.219 176.600 -0.077 0.000 1.048 509 K CA 1.966 58.219 56.287 -0.058 0.000 0.928 509 K CB -0.110 32.376 32.500 -0.023 0.000 0.713 509 K HN 0.366 nan 8.250 nan 0.000 0.442 510 N N -1.214 117.424 118.700 -0.103 0.000 2.512 510 N HA -0.056 4.724 4.740 0.068 0.000 0.183 510 N C 0.679 176.066 175.510 -0.204 0.000 1.073 510 N CA 1.058 54.037 53.050 -0.118 0.000 0.911 510 N CB 0.294 38.733 38.487 -0.080 0.000 0.964 510 N HN 0.187 nan 8.380 nan 0.000 0.447 511 T N -1.144 113.210 114.554 -0.333 0.000 2.999 511 T HA 0.089 4.480 4.350 0.068 0.000 0.247 511 T C -0.361 173.980 174.700 -0.598 0.000 1.012 511 T CA 0.314 62.091 62.100 -0.539 0.000 1.048 511 T CB 0.197 68.514 68.868 -0.919 0.000 1.020 511 T HN 0.061 nan 8.240 nan 0.000 0.478 512 Y N 2.282 122.476 120.300 -0.177 0.000 2.721 512 Y HA 0.671 5.264 4.550 0.072 0.000 0.328 512 Y C 0.436 176.282 175.900 -0.091 0.000 1.003 512 Y CA -1.620 56.408 58.100 -0.120 0.000 1.275 512 Y CB 0.129 38.510 38.460 -0.131 0.000 1.097 512 Y HN 0.111 nan 8.280 nan 0.000 0.514 513 A N 1.766 124.592 122.820 0.011 0.000 2.540 513 A HA 0.416 4.777 4.320 0.068 0.000 0.239 513 A C 1.448 179.050 177.584 0.031 0.000 1.061 513 A CA 0.746 52.786 52.037 0.005 0.000 0.758 513 A CB -0.535 18.457 19.000 -0.013 0.000 0.991 513 A HN 1.467 nan 8.150 nan 0.000 0.502 514 G N 0.558 109.368 108.800 0.016 0.000 2.153 514 G HA2 -0.128 3.873 3.960 0.068 0.000 0.252 514 G HA3 -0.128 3.873 3.960 0.068 0.000 0.252 514 G C 0.153 175.067 174.900 0.024 0.000 0.994 514 G CA 0.297 45.407 45.100 0.017 0.000 0.698 514 G HN 1.724 nan 8.290 nan 0.000 0.521 515 L N 0.384 121.622 121.223 0.024 0.000 2.584 515 L HA 0.353 4.734 4.340 0.068 0.000 0.272 515 L C 1.349 178.218 176.870 -0.002 0.000 1.195 515 L CA 1.222 56.066 54.840 0.007 0.000 0.920 515 L CB 0.533 42.580 42.059 -0.020 0.000 1.173 515 L HN 0.402 nan 8.230 nan 0.000 0.489 516 Q N 3.833 123.645 119.800 0.019 0.000 2.396 516 Q HA 0.313 4.694 4.340 0.068 0.000 0.220 516 Q C -0.739 175.265 176.000 0.008 0.000 0.900 516 Q CA 0.149 55.960 55.803 0.014 0.000 0.925 516 Q CB 0.631 29.386 28.738 0.029 0.000 1.065 516 Q HN 0.591 nan 8.270 nan 0.000 0.535 517 L N -0.390 120.852 121.223 0.033 0.000 2.592 517 L HA 0.363 4.744 4.340 0.068 0.000 0.258 517 L C -1.920 174.975 176.870 0.042 0.000 0.926 517 L CA -0.676 54.183 54.840 0.032 0.000 0.885 517 L CB 2.300 44.391 42.059 0.054 0.000 1.380 517 L HN -0.295 nan 8.230 nan 0.000 0.415 518 V N 4.857 124.753 119.914 -0.030 0.000 2.357 518 V HA 0.512 4.673 4.120 0.068 0.000 0.284 518 V C -0.341 175.798 176.094 0.075 0.000 1.018 518 V CA -0.748 61.523 62.300 -0.048 0.000 0.841 518 V CB 1.663 33.288 31.823 -0.330 0.000 0.991 518 V HN 0.502 nan 8.190 nan 0.000 0.437 519 V N 6.196 126.228 119.914 0.196 0.000 2.406 519 V HA 0.332 4.493 4.120 0.068 0.000 0.272 519 V C 0.039 176.271 176.094 0.230 0.000 1.043 519 V CA -0.318 62.122 62.300 0.234 0.000 0.915 519 V CB 1.530 33.563 31.823 0.350 0.000 0.988 519 V HN 0.622 nan 8.190 nan 0.000 0.466 520 V N 7.002 127.056 119.914 0.232 0.000 2.384 520 V HA 0.477 4.638 4.120 0.068 0.000 0.287 520 V C -0.059 176.183 176.094 0.248 0.000 1.020 520 V CA -0.433 62.050 62.300 0.305 0.000 0.850 520 V CB 1.639 33.684 31.823 0.371 0.000 0.987 520 V HN 0.659 nan 8.190 nan 0.000 0.436 521 I N 6.308 127.016 120.570 0.231 0.000 2.321 521 I HA 0.457 4.668 4.170 0.068 0.000 0.291 521 I C -0.454 175.781 176.117 0.197 0.000 0.998 521 I CA -0.179 61.200 61.300 0.132 0.000 1.227 521 I CB 1.126 39.145 38.000 0.031 0.000 1.368 521 I HN 0.364 nan 8.210 nan 0.000 0.466 522 L N 7.902 129.208 121.223 0.139 0.000 2.333 522 L HA 0.480 4.861 4.340 0.068 0.000 0.269 522 L C -1.736 175.180 176.870 0.076 0.000 1.010 522 L CA -1.523 53.401 54.840 0.139 0.000 0.818 522 L CB 2.059 44.191 42.059 0.120 0.000 1.306 522 L HN 0.331 nan 8.230 nan 0.000 0.430 523 P HA 0.110 nan 4.420 nan 0.000 0.236 523 P C 0.541 177.850 177.300 0.016 0.000 1.177 523 P CA 0.618 63.742 63.100 0.041 0.000 0.773 523 P CB 0.793 32.525 31.700 0.052 0.000 0.878 524 G N -0.822 107.985 108.800 0.013 0.000 2.480 524 G HA2 -0.020 3.981 3.960 0.068 0.000 0.109 524 G HA3 -0.020 3.981 3.960 0.068 0.000 0.109 524 G C -1.433 173.454 174.900 -0.022 0.000 1.172 524 G CA -0.705 44.389 45.100 -0.011 0.000 1.091 524 G HN -0.170 nan 8.290 nan 0.000 0.464 525 K N 1.343 121.726 120.400 -0.028 0.000 2.379 525 K HA 0.609 4.970 4.320 0.068 0.000 0.284 525 K C -0.249 176.347 176.600 -0.006 0.000 1.044 525 K CA 0.396 56.664 56.287 -0.033 0.000 0.974 525 K CB 0.893 33.374 32.500 -0.031 0.000 0.962 525 K HN 0.872 nan 8.250 nan 0.000 0.474 526 T N 1.848 116.407 114.554 0.007 0.000 2.977 526 T HA 0.279 4.669 4.350 0.068 0.000 0.345 526 T C -2.259 172.454 174.700 0.023 0.000 1.562 526 T CA -1.168 60.941 62.100 0.015 0.000 1.090 526 T CB 1.200 70.078 68.868 0.017 0.000 1.383 526 T HN 0.142 nan 8.240 nan 0.000 0.484 527 P HA -0.042 nan 4.420 nan 0.000 0.218 527 P C 1.666 178.934 177.300 -0.053 0.000 1.146 527 P CA 0.617 63.709 63.100 -0.014 0.000 0.813 527 P CB 0.050 31.735 31.700 -0.024 0.000 0.778 528 V N -1.212 118.645 119.914 -0.096 0.000 2.332 528 V HA -0.293 3.868 4.120 0.068 0.000 0.248 528 V C 2.232 178.209 176.094 -0.196 0.000 1.055 528 V CA 1.774 63.928 62.300 -0.244 0.000 1.038 528 V CB -1.299 30.280 31.823 -0.405 0.000 0.651 528 V HN 0.095 nan 8.190 nan 0.000 0.450 529 Y N 1.380 121.585 120.300 -0.158 0.000 2.081 529 Y HA -0.348 4.239 4.550 0.063 0.000 0.280 529 Y C 2.426 178.277 175.900 -0.082 0.000 1.163 529 Y CA 2.255 60.296 58.100 -0.098 0.000 1.135 529 Y CB -0.487 37.943 38.460 -0.051 0.000 0.970 529 Y HN 0.169 nan 8.280 nan 0.000 0.498 530 A N -0.387 122.406 122.820 -0.045 0.000 1.972 530 A HA -0.208 4.152 4.320 0.068 0.000 0.219 530 A C 2.043 179.522 177.584 -0.175 0.000 1.169 530 A CA 1.855 53.825 52.037 -0.112 0.000 0.635 530 A CB -0.778 18.224 19.000 0.003 0.000 0.810 530 A HN 0.589 nan 8.150 nan 0.000 0.446 531 E N 0.021 120.114 120.200 -0.178 0.000 2.047 531 E HA -0.104 4.287 4.350 0.068 0.000 0.191 531 E C 1.820 178.266 176.600 -0.257 0.000 0.987 531 E CA 1.469 57.748 56.400 -0.201 0.000 0.799 531 E CB -0.494 29.078 29.700 -0.214 0.000 0.752 531 E HN 0.210 nan 8.360 nan 0.000 0.449 532 V N 1.220 120.945 119.914 -0.315 0.000 2.282 532 V HA -0.298 3.863 4.120 0.068 0.000 0.249 532 V C 2.280 178.294 176.094 -0.133 0.000 1.057 532 V CA 2.185 64.339 62.300 -0.242 0.000 1.032 532 V CB -0.504 31.216 31.823 -0.171 0.000 0.645 532 V HN 0.224 nan 8.190 nan 0.000 0.447 533 K N -0.360 119.884 120.400 -0.261 0.000 2.155 533 K HA -0.087 4.273 4.320 0.068 0.000 0.203 533 K C 2.176 178.711 176.600 -0.108 0.000 1.052 533 K CA 1.044 57.207 56.287 -0.205 0.000 0.948 533 K CB -0.470 31.829 32.500 -0.335 0.000 0.728 533 K HN 0.411 nan 8.250 nan 0.000 0.448 534 R N 0.823 121.255 120.500 -0.114 0.000 2.073 534 R HA -0.089 4.291 4.340 0.068 0.000 0.234 534 R C 2.086 178.361 176.300 -0.041 0.000 1.134 534 R CA 1.294 57.352 56.100 -0.070 0.000 0.952 534 R CB -0.089 30.166 30.300 -0.076 0.000 0.850 534 R HN -0.080 nan 8.270 nan 0.000 0.433 535 V N 0.080 119.965 119.914 -0.049 0.000 2.323 535 V HA -0.104 4.057 4.120 0.068 0.000 0.244 535 V C 2.388 178.538 176.094 0.093 0.000 1.041 535 V CA 2.004 64.306 62.300 0.004 0.000 1.025 535 V CB -0.767 31.019 31.823 -0.062 0.000 0.656 535 V HN 0.656 nan 8.190 nan 0.000 0.451 536 G N -0.267 108.616 108.800 0.139 0.000 2.414 536 G HA2 -0.218 3.783 3.960 0.068 0.000 0.215 536 G HA3 -0.218 3.783 3.960 0.068 0.000 0.215 536 G C 1.227 176.159 174.900 0.053 0.000 1.188 536 G CA 1.069 46.254 45.100 0.141 0.000 0.783 536 G HN 0.505 nan 8.290 nan 0.000 0.537 537 D N -0.468 119.943 120.400 0.020 0.000 2.213 537 D HA 0.037 4.718 4.640 0.068 0.000 0.205 537 D C 2.317 178.619 176.300 0.004 0.000 0.961 537 D CA 1.123 55.126 54.000 0.004 0.000 0.853 537 D CB 0.032 40.826 40.800 -0.010 0.000 0.967 537 D HN 0.277 nan 8.370 nan 0.000 0.496 538 T N -0.753 113.802 114.554 0.003 0.000 2.971 538 T HA 0.145 4.536 4.350 0.068 0.000 0.252 538 T C 1.836 176.538 174.700 0.005 0.000 1.022 538 T CA 0.036 62.136 62.100 -0.000 0.000 0.980 538 T CB 1.101 69.963 68.868 -0.008 0.000 1.044 538 T HN -0.075 nan 8.240 nan 0.000 0.501 539 V N 0.230 120.152 119.914 0.013 0.000 2.948 539 V HA 0.271 4.431 4.120 0.068 0.000 0.234 539 V C 1.291 177.401 176.094 0.026 0.000 1.205 539 V CA 0.329 62.639 62.300 0.017 0.000 1.234 539 V CB 0.199 32.030 31.823 0.014 0.000 1.020 539 V HN 0.206 nan 8.190 nan 0.000 0.491 540 L N 0.825 122.075 121.223 0.044 0.000 2.664 540 L HA 0.525 4.906 4.340 0.068 0.000 0.233 540 L C 1.419 178.305 176.870 0.028 0.000 1.113 540 L CA 0.808 55.675 54.840 0.045 0.000 0.896 540 L CB -0.744 41.363 42.059 0.081 0.000 1.163 540 L HN 0.492 nan 8.230 nan 0.000 0.497 541 G N 1.238 110.052 108.800 0.024 0.000 2.363 541 G HA2 -0.305 3.695 3.960 0.068 0.000 0.286 541 G HA3 -0.305 3.695 3.960 0.068 0.000 0.286 541 G C -0.009 174.893 174.900 0.002 0.000 0.975 541 G CA 0.363 45.469 45.100 0.010 0.000 1.309 541 G HN 0.248 nan 8.290 nan 0.000 0.491 542 M N 0.567 120.170 119.600 0.006 0.000 2.263 542 M HA 0.583 5.104 4.480 0.068 0.000 0.295 542 M C 0.391 176.674 176.300 -0.027 0.000 1.028 542 M CA -0.618 54.668 55.300 -0.024 0.000 0.921 542 M CB 2.376 34.947 32.600 -0.049 0.000 1.601 542 M HN 0.657 nan 8.290 nan 0.000 0.440 543 A N 2.522 125.320 122.820 -0.036 0.000 2.522 543 A HA 0.464 4.824 4.320 0.068 0.000 0.256 543 A C 0.264 177.828 177.584 -0.033 0.000 1.086 543 A CA 0.097 52.119 52.037 -0.025 0.000 0.763 543 A CB -0.448 18.538 19.000 -0.024 0.000 1.024 543 A HN 0.780 nan 8.150 nan 0.000 0.502 544 T N 0.631 115.183 114.554 -0.002 0.000 2.863 544 T HA 0.633 5.023 4.350 0.068 0.000 0.285 544 T C -0.704 174.030 174.700 0.056 0.000 1.009 544 T CA -0.748 61.364 62.100 0.020 0.000 0.989 544 T CB 1.737 70.645 68.868 0.067 0.000 1.004 544 T HN 0.617 nan 8.240 nan 0.000 0.455 545 Q N 1.449 121.300 119.800 0.084 0.000 2.290 545 Q HA 0.524 4.904 4.340 0.068 0.000 0.269 545 Q C -1.272 174.818 176.000 0.150 0.000 1.016 545 Q CA -0.483 55.384 55.803 0.107 0.000 0.754 545 Q CB 0.894 29.681 28.738 0.083 0.000 1.247 545 Q HN 0.986 nan 8.270 nan 0.000 0.451 546 C N 2.349 121.757 119.300 0.180 0.000 2.539 546 C HA 0.827 5.328 4.460 0.068 0.000 0.392 546 C C -0.126 174.950 174.990 0.144 0.000 1.269 546 C CA -0.629 58.509 59.018 0.200 0.000 2.250 546 C CB 0.713 28.635 27.740 0.302 0.000 2.584 546 C HN 0.717 nan 8.230 nan 0.000 0.589 547 V N 3.685 123.666 119.914 0.111 0.000 2.888 547 V HA 0.375 4.535 4.120 0.068 0.000 0.309 547 V C -1.098 175.000 176.094 0.007 0.000 1.114 547 V CA -0.387 61.943 62.300 0.050 0.000 0.940 547 V CB 2.088 33.930 31.823 0.030 0.000 1.021 547 V HN 0.887 nan 8.190 nan 0.000 0.426 548 Q N 4.752 124.542 119.800 -0.016 0.000 2.332 548 Q HA 0.155 4.536 4.340 0.068 0.000 0.263 548 Q C 0.975 176.929 176.000 -0.076 0.000 0.979 548 Q CA 0.057 55.841 55.803 -0.032 0.000 0.885 548 Q CB 1.406 30.127 28.738 -0.029 0.000 1.218 548 Q HN 0.957 nan 8.270 nan 0.000 0.405 549 M N 4.048 123.610 119.600 -0.062 0.000 2.202 549 M HA -0.252 4.269 4.480 0.068 0.000 0.262 549 M C 1.626 177.851 176.300 -0.125 0.000 1.063 549 M CA 1.874 57.116 55.300 -0.097 0.000 1.097 549 M CB -0.008 32.562 32.600 -0.050 0.000 1.382 549 M HN 0.561 nan 8.290 nan 0.000 0.413 550 K N -0.536 119.812 120.400 -0.087 0.000 2.147 550 K HA -0.149 4.212 4.320 0.068 0.000 0.205 550 K C 0.882 177.438 176.600 -0.074 0.000 1.049 550 K CA 2.144 58.384 56.287 -0.079 0.000 0.936 550 K CB -0.729 31.743 32.500 -0.048 0.000 0.722 550 K HN 0.527 nan 8.250 nan 0.000 0.446 551 N N 0.336 118.990 118.700 -0.076 0.000 2.398 551 N HA 0.011 4.792 4.740 0.068 0.000 0.188 551 N C 0.961 176.412 175.510 -0.098 0.000 1.122 551 N CA -0.068 52.954 53.050 -0.046 0.000 0.866 551 N CB 0.662 39.141 38.487 -0.012 0.000 0.970 551 N HN -0.032 nan 8.380 nan 0.000 0.462 552 V N 0.513 120.284 119.914 -0.238 0.000 2.795 552 V HA -0.048 4.112 4.120 0.068 0.000 0.243 552 V C 1.980 178.010 176.094 -0.107 0.000 1.069 552 V CA 1.043 63.111 62.300 -0.387 0.000 1.089 552 V CB -0.032 31.450 31.823 -0.568 0.000 0.756 552 V HN 0.221 nan 8.190 nan 0.000 0.471 553 Q N 0.314 120.015 119.800 -0.164 0.000 2.046 553 Q HA -0.020 4.360 4.340 0.068 0.000 0.200 553 Q C 0.762 176.775 176.000 0.022 0.000 0.975 553 Q CA 1.117 56.781 55.803 -0.231 0.000 0.836 553 Q CB 0.111 28.629 28.738 -0.366 0.000 0.896 553 Q HN 0.448 nan 8.270 nan 0.000 0.428 554 R N 1.164 121.674 120.500 0.016 0.000 2.473 554 R HA 0.233 4.614 4.340 0.068 0.000 0.303 554 R C -0.899 175.445 176.300 0.073 0.000 1.002 554 R CA -0.198 55.940 56.100 0.063 0.000 0.884 554 R CB 1.761 32.084 30.300 0.038 0.000 1.173 554 R HN 0.126 nan 8.270 nan 0.000 0.464 555 T N -0.721 113.902 114.554 0.117 0.000 2.918 555 T HA 0.530 4.921 4.350 0.068 0.000 0.283 555 T C 0.473 175.225 174.700 0.087 0.000 1.001 555 T CA -0.565 61.616 62.100 0.135 0.000 1.041 555 T CB 1.759 70.746 68.868 0.198 0.000 1.028 555 T HN 0.547 nan 8.240 nan 0.000 0.511 556 T N -1.332 113.267 114.554 0.076 0.000 2.906 556 T HA 0.542 4.932 4.350 0.068 0.000 0.295 556 T C -2.384 172.343 174.700 0.044 0.000 1.075 556 T CA -2.022 60.108 62.100 0.050 0.000 1.005 556 T CB 1.539 70.428 68.868 0.036 0.000 1.136 556 T HN 0.248 nan 8.240 nan 0.000 0.498 557 P HA -0.124 nan 4.420 nan 0.000 0.217 557 P C 1.561 178.870 177.300 0.015 0.000 1.148 557 P CA 1.011 64.120 63.100 0.015 0.000 0.828 557 P CB 0.188 31.891 31.700 0.005 0.000 0.783 558 Q N -0.403 119.407 119.800 0.017 0.000 2.083 558 Q HA -0.127 4.254 4.340 0.068 0.000 0.198 558 Q C 1.909 177.925 176.000 0.026 0.000 0.969 558 Q CA 2.344 58.155 55.803 0.015 0.000 0.838 558 Q CB -0.506 28.238 28.738 0.011 0.000 0.900 558 Q HN 0.279 nan 8.270 nan 0.000 0.436 559 T N -1.262 113.316 114.554 0.040 0.000 2.942 559 T HA -0.034 4.356 4.350 0.068 0.000 0.265 559 T C 1.872 176.619 174.700 0.079 0.000 1.062 559 T CA 0.763 62.897 62.100 0.056 0.000 1.139 559 T CB -0.318 68.587 68.868 0.061 0.000 0.883 559 T HN 0.237 nan 8.240 nan 0.000 0.468 560 L N 1.382 122.653 121.223 0.080 0.000 2.046 560 L HA -0.066 4.315 4.340 0.068 0.000 0.208 560 L C 3.199 180.092 176.870 0.038 0.000 1.077 560 L CA 1.379 56.261 54.840 0.070 0.000 0.747 560 L CB -0.695 41.382 42.059 0.030 0.000 0.896 560 L HN 0.373 nan 8.230 nan 0.000 0.432 561 S N 0.223 115.938 115.700 0.025 0.000 2.356 561 S HA -0.226 4.285 4.470 0.068 0.000 0.223 561 S C 1.682 176.301 174.600 0.033 0.000 1.032 561 S CA 1.994 60.204 58.200 0.016 0.000 1.005 561 S CB -0.432 62.767 63.200 -0.003 0.000 0.867 561 S HN 0.501 nan 8.310 nan 0.000 0.449 562 N N 0.613 119.335 118.700 0.037 0.000 2.061 562 N HA -0.163 4.618 4.740 0.068 0.000 0.193 562 N C 1.742 177.288 175.510 0.059 0.000 1.030 562 N CA 1.540 54.617 53.050 0.044 0.000 0.856 562 N CB -0.337 38.174 38.487 0.041 0.000 1.023 562 N HN 0.288 nan 8.380 nan 0.000 0.424 563 L N 1.132 122.397 121.223 0.070 0.000 2.017 563 L HA -0.117 4.264 4.340 0.068 0.000 0.208 563 L C 2.139 179.044 176.870 0.059 0.000 1.073 563 L CA 1.518 56.406 54.840 0.079 0.000 0.745 563 L CB -0.655 41.476 42.059 0.119 0.000 0.894 563 L HN 0.276 nan 8.230 nan 0.000 0.432 564 C N -0.687 118.643 119.300 0.050 0.000 2.413 564 C HA -0.173 4.327 4.460 0.068 0.000 0.276 564 C C 2.733 177.796 174.990 0.122 0.000 1.248 564 C CA 0.995 60.050 59.018 0.061 0.000 1.742 564 C CB -1.149 26.634 27.740 0.073 0.000 2.017 564 C HN 0.577 nan 8.230 nan 0.000 0.481 565 L N 0.460 121.769 121.223 0.144 0.000 2.083 565 L HA -0.170 4.211 4.340 0.068 0.000 0.209 565 L C 2.607 179.546 176.870 0.114 0.000 1.083 565 L CA 1.568 56.519 54.840 0.185 0.000 0.752 565 L CB -0.552 41.588 42.059 0.134 0.000 0.899 565 L HN 0.376 nan 8.230 nan 0.000 0.433 566 K N 0.100 120.549 120.400 0.081 0.000 2.057 566 K HA -0.098 4.262 4.320 0.068 0.000 0.206 566 K C 2.110 178.738 176.600 0.046 0.000 1.050 566 K CA 1.219 57.544 56.287 0.064 0.000 0.935 566 K CB -0.169 32.370 32.500 0.066 0.000 0.715 566 K HN 0.223 nan 8.250 nan 0.000 0.439 567 I N 1.729 122.318 120.570 0.032 0.000 2.179 567 I HA -0.310 3.901 4.170 0.068 0.000 0.242 567 I C 2.467 178.568 176.117 -0.027 0.000 1.088 567 I CA 0.958 62.256 61.300 -0.003 0.000 1.357 567 I CB -0.346 37.634 38.000 -0.034 0.000 1.051 567 I HN 0.292 nan 8.210 nan 0.000 0.409 568 N N 0.977 119.656 118.700 -0.034 0.000 2.104 568 N HA -0.162 4.619 4.740 0.068 0.000 0.190 568 N C 1.934 177.427 175.510 -0.028 0.000 1.024 568 N CA 1.569 54.549 53.050 -0.116 0.000 0.853 568 N CB 0.042 38.346 38.487 -0.305 0.000 1.008 568 N HN 0.117 nan 8.380 nan 0.000 0.424 569 V N 1.741 121.667 119.914 0.020 0.000 2.287 569 V HA -0.224 3.937 4.120 0.068 0.000 0.248 569 V C 2.357 178.470 176.094 0.031 0.000 1.053 569 V CA 1.677 64.008 62.300 0.052 0.000 1.027 569 V CB -0.406 31.449 31.823 0.053 0.000 0.646 569 V HN 0.345 nan 8.190 nan 0.000 0.447 570 K N -0.432 119.975 120.400 0.012 0.000 2.148 570 K HA -0.006 4.354 4.320 0.068 0.000 0.204 570 K C 1.900 178.482 176.600 -0.030 0.000 1.050 570 K CA 1.116 57.402 56.287 -0.001 0.000 0.942 570 K CB -0.102 32.402 32.500 0.006 0.000 0.724 570 K HN 0.379 nan 8.250 nan 0.000 0.446 571 L N -0.045 121.147 121.223 -0.052 0.000 2.513 571 L HA 0.129 4.510 4.340 0.068 0.000 0.222 571 L C 1.349 178.128 176.870 -0.152 0.000 1.096 571 L CA -0.244 54.545 54.840 -0.086 0.000 0.857 571 L CB -0.006 42.002 42.059 -0.086 0.000 1.026 571 L HN 0.109 nan 8.230 nan 0.000 0.469 572 G N 0.000 108.694 108.800 -0.177 0.000 5.446 572 G HA2 0.000 4.001 3.960 0.068 0.000 0.244 572 G HA3 0.000 4.001 3.960 0.068 0.000 0.244 572 G CA 0.000 44.786 45.100 -0.523 0.000 0.502 572 G HN 0.000 nan 8.290 nan 0.000 0.925