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_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 0.000 176.577 176.600 -0.038 0.000 0.988 440 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 440 K CB 0.000 32.502 32.500 0.003 0.000 1.064 441 Q N 1.108 120.858 119.800 -0.083 0.000 2.299 441 Q HA 0.303 4.642 4.340 -0.002 0.000 0.246 441 Q C -0.822 175.033 176.000 -0.242 0.000 0.935 441 Q CA -0.861 54.883 55.803 -0.098 0.000 0.887 441 Q CB 0.901 29.595 28.738 -0.073 0.000 1.223 441 Q HN 0.227 nan 8.270 nan 0.000 0.439 442 F N 1.921 121.715 119.950 -0.259 0.000 2.529 442 F HA 0.027 4.552 4.527 -0.003 0.000 0.365 442 F C -0.185 175.421 175.800 -0.323 0.000 1.102 442 F CA 0.238 58.084 58.000 -0.258 0.000 1.271 442 F CB 0.457 39.386 39.000 -0.118 0.000 1.120 442 F HN 0.500 nan 8.300 nan 0.000 0.579 443 H N 2.250 121.004 119.070 -0.526 0.000 2.488 443 H HA 0.338 4.893 4.556 -0.002 0.000 0.322 443 H C 0.268 175.373 175.328 -0.373 0.000 1.078 443 H CA -0.548 55.300 56.048 -0.333 0.000 1.260 443 H CB 0.929 30.529 29.762 -0.271 0.000 1.425 443 H HN 0.642 nan 8.280 nan 0.000 0.471 444 T N 0.002 114.574 114.554 0.029 0.000 2.847 444 T HA 0.423 4.772 4.350 -0.002 0.000 0.279 444 T C 1.454 176.169 174.700 0.024 0.000 0.984 444 T CA -0.161 61.986 62.100 0.077 0.000 0.988 444 T CB 1.153 70.092 68.868 0.119 0.000 1.040 444 T HN 0.888 nan 8.240 nan 0.000 0.528 445 G N 0.470 109.289 108.800 0.033 0.000 2.184 445 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.264 445 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.264 445 G C 0.171 175.063 174.900 -0.013 0.000 0.975 445 G CA 0.143 45.249 45.100 0.010 0.000 0.642 445 G HN 0.958 nan 8.290 nan 0.000 0.536 446 I N 1.279 121.828 120.570 -0.035 0.000 2.556 446 I HA 0.304 4.473 4.170 -0.002 0.000 0.284 446 I C 0.391 176.487 176.117 -0.036 0.000 1.114 446 I CA 0.511 61.779 61.300 -0.054 0.000 1.418 446 I CB 0.634 38.576 38.000 -0.096 0.000 1.394 446 I HN 0.145 nan 8.210 nan 0.000 0.552 447 E N 7.084 127.265 120.200 -0.032 0.000 2.244 447 E HA 0.447 4.795 4.350 -0.002 0.000 0.260 447 E C -1.021 175.564 176.600 -0.024 0.000 0.884 447 E CA -0.546 55.840 56.400 -0.022 0.000 0.777 447 E CB 2.243 31.941 29.700 -0.004 0.000 1.197 447 E HN 0.456 nan 8.360 nan 0.000 0.416 448 I N 4.083 124.625 120.570 -0.046 0.000 2.307 448 I HA 0.132 4.300 4.170 -0.002 0.000 0.287 448 I C 1.035 177.180 176.117 0.047 0.000 1.054 448 I CA -0.124 61.150 61.300 -0.043 0.000 1.218 448 I CB 0.465 38.364 38.000 -0.168 0.000 1.398 448 I HN 0.334 nan 8.210 nan 0.000 0.475 449 K N 4.181 124.649 120.400 0.113 0.000 2.365 449 K HA 0.267 4.585 4.320 -0.002 0.000 0.195 449 K C 0.039 176.774 176.600 0.225 0.000 1.079 449 K CA 0.564 56.948 56.287 0.162 0.000 0.979 449 K CB 1.041 33.594 32.500 0.088 0.000 0.929 449 K HN 0.310 nan 8.250 nan 0.000 0.523 450 V N 4.044 124.079 119.914 0.201 0.000 2.325 450 V HA 0.324 4.443 4.120 -0.002 0.000 0.280 450 V C -0.858 175.356 176.094 0.200 0.000 1.016 450 V CA -0.852 61.526 62.300 0.130 0.000 0.818 450 V CB 0.803 32.666 31.823 0.066 0.000 1.019 450 V HN 0.236 nan 8.190 nan 0.000 0.434 451 W N 3.635 124.889 121.300 -0.076 0.000 3.167 451 W HA 0.921 5.581 4.660 -0.000 0.000 0.324 451 W C -1.094 175.374 176.519 -0.086 0.000 1.230 451 W CA -1.258 56.042 57.345 -0.076 0.000 1.184 451 W CB 1.706 31.142 29.460 -0.040 0.000 1.414 451 W HN 0.599 nan 8.180 nan 0.000 0.551 452 A N 2.724 125.505 122.820 -0.065 0.000 2.423 452 A HA 0.893 5.211 4.320 -0.002 0.000 0.304 452 A C -1.495 176.111 177.584 0.037 0.000 1.104 452 A CA -1.042 50.892 52.037 -0.172 0.000 0.757 452 A CB 1.806 20.715 19.000 -0.152 0.000 1.313 452 A HN 0.598 nan 8.150 nan 0.000 0.423 453 I N 0.908 121.504 120.570 0.044 0.000 2.406 453 I HA 0.555 4.723 4.170 -0.002 0.000 0.290 453 I C 0.183 176.405 176.117 0.176 0.000 0.999 453 I CA -0.433 60.941 61.300 0.124 0.000 1.124 453 I CB 1.987 40.004 38.000 0.027 0.000 1.289 453 I HN 0.695 nan 8.210 nan 0.000 0.441 454 A N 5.513 128.460 122.820 0.210 0.000 2.323 454 A HA 0.437 4.756 4.320 -0.002 0.000 0.305 454 A C -0.807 176.817 177.584 0.066 0.000 1.275 454 A CA -0.382 51.769 52.037 0.190 0.000 0.804 454 A CB 1.007 20.285 19.000 0.463 0.000 1.152 454 A HN 0.813 nan 8.150 nan 0.000 0.487 455 C N 3.630 122.816 119.300 -0.190 0.000 2.246 455 C HA 0.618 5.076 4.460 -0.002 0.000 0.329 455 C C 0.423 175.314 174.990 -0.166 0.000 1.221 455 C CA -0.408 58.522 59.018 -0.147 0.000 1.697 455 C CB -1.723 25.799 27.740 -0.362 0.000 2.312 455 C HN 0.801 nan 8.230 nan 0.000 0.509 456 F N 3.625 123.628 119.950 0.089 0.000 2.727 456 F HA 0.314 4.839 4.527 -0.003 0.000 0.302 456 F C 1.590 177.446 175.800 0.093 0.000 1.097 456 F CA 0.266 58.324 58.000 0.096 0.000 1.330 456 F CB -0.167 38.877 39.000 0.072 0.000 1.084 456 F HN 0.712 nan 8.300 nan 0.000 0.578 457 A N 0.826 123.774 122.820 0.213 0.000 2.340 457 A HA 0.509 4.828 4.320 -0.002 0.000 0.268 457 A C -2.374 175.307 177.584 0.160 0.000 1.100 457 A CA -1.574 50.553 52.037 0.150 0.000 0.803 457 A CB -0.176 18.882 19.000 0.096 0.000 1.043 457 A HN -0.106 nan 8.150 nan 0.000 0.488 458 P HA 0.075 nan 4.420 nan 0.000 0.268 458 P C 0.531 177.804 177.300 -0.044 0.000 1.204 458 P CA -0.055 63.053 63.100 0.014 0.000 0.768 458 P CB 0.591 32.285 31.700 -0.010 0.000 0.842 459 Q N 3.935 123.555 119.800 -0.299 0.000 2.173 459 Q HA -0.278 4.061 4.340 -0.002 0.000 0.208 459 Q C 1.900 177.780 176.000 -0.199 0.000 0.989 459 Q CA 1.788 57.248 55.803 -0.572 0.000 0.872 459 Q CB -0.071 28.020 28.738 -1.080 0.000 0.909 459 Q HN 0.388 nan 8.270 nan 0.000 0.420 460 R N -0.704 119.711 120.500 -0.142 0.000 2.237 460 R HA -0.127 4.212 4.340 -0.002 0.000 0.219 460 R C 1.566 177.848 176.300 -0.030 0.000 1.080 460 R CA 1.537 57.596 56.100 -0.068 0.000 0.995 460 R CB -0.054 30.211 30.300 -0.059 0.000 0.875 460 R HN 0.391 nan 8.270 nan 0.000 0.462 461 Q N -0.368 119.409 119.800 -0.038 0.000 2.394 461 Q HA 0.110 4.449 4.340 -0.002 0.000 0.218 461 Q C 0.175 176.100 176.000 -0.124 0.000 0.907 461 Q CA 0.385 56.154 55.803 -0.058 0.000 0.919 461 Q CB 1.025 29.736 28.738 -0.045 0.000 1.051 461 Q HN 0.263 nan 8.270 nan 0.000 0.538 462 C N 3.077 122.355 119.300 -0.037 0.000 2.492 462 C HA 0.395 4.853 4.460 -0.002 0.000 0.284 462 C C 0.799 175.926 174.990 0.227 0.000 1.082 462 C CA -0.635 58.372 59.018 -0.017 0.000 1.555 462 C CB -0.870 26.891 27.740 0.035 0.000 1.798 462 C HN 0.445 nan 8.230 nan 0.000 0.413 463 T N 0.111 114.907 114.554 0.403 0.000 2.754 463 T HA 0.178 4.527 4.350 -0.002 0.000 0.286 463 T C 1.164 176.068 174.700 0.339 0.000 0.997 463 T CA 0.078 62.392 62.100 0.357 0.000 0.982 463 T CB 0.765 69.804 68.868 0.286 0.000 1.027 463 T HN 0.744 nan 8.240 nan 0.000 0.529 464 E N -0.546 119.804 120.200 0.249 0.000 2.153 464 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 464 E C 1.913 178.578 176.600 0.107 0.000 0.988 464 E CA 0.815 57.325 56.400 0.183 0.000 0.811 464 E CB -0.120 29.662 29.700 0.137 0.000 0.746 464 E HN 0.503 nan 8.360 nan 0.000 0.466 465 V N 0.290 120.233 119.914 0.048 0.000 2.548 465 V HA -0.191 3.928 4.120 -0.002 0.000 0.249 465 V C 1.484 177.565 176.094 -0.022 0.000 1.055 465 V CA 2.060 64.347 62.300 -0.023 0.000 1.065 465 V CB -0.394 31.372 31.823 -0.095 0.000 0.681 465 V HN 0.371 nan 8.190 nan 0.000 0.462 466 H N -0.369 118.754 119.070 0.088 0.000 2.353 466 H HA -0.073 4.481 4.556 -0.003 0.000 0.300 466 H C 2.166 177.576 175.328 0.138 0.000 1.090 466 H CA 2.195 58.301 56.048 0.097 0.000 1.327 466 H CB -0.116 29.689 29.762 0.073 0.000 1.383 466 H HN 0.350 nan 8.280 nan 0.000 0.508 467 L N 0.299 121.671 121.223 0.248 0.000 2.056 467 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 467 L C 2.275 179.311 176.870 0.276 0.000 1.078 467 L CA 1.074 56.053 54.840 0.232 0.000 0.749 467 L CB -0.237 41.893 42.059 0.119 0.000 0.901 467 L HN 0.223 nan 8.230 nan 0.000 0.433 468 K N -0.480 120.024 120.400 0.173 0.000 2.057 468 K HA -0.130 4.188 4.320 -0.002 0.000 0.206 468 K C 2.380 179.062 176.600 0.137 0.000 1.050 468 K CA 1.469 57.834 56.287 0.131 0.000 0.935 468 K CB -0.291 32.252 32.500 0.072 0.000 0.715 468 K HN 0.164 nan 8.250 nan 0.000 0.439 469 S N 0.834 116.619 115.700 0.141 0.000 2.368 469 S HA -0.144 4.324 4.470 -0.002 0.000 0.224 469 S C 1.866 176.565 174.600 0.165 0.000 1.029 469 S CA 0.894 59.168 58.200 0.123 0.000 0.988 469 S CB -0.320 62.944 63.200 0.107 0.000 0.838 469 S HN 0.346 nan 8.310 nan 0.000 0.462 470 F N 2.188 122.192 119.950 0.090 0.000 2.134 470 F HA -0.060 4.466 4.527 -0.002 0.000 0.299 470 F C 2.235 178.092 175.800 0.095 0.000 1.097 470 F CA 2.055 60.109 58.000 0.092 0.000 1.264 470 F CB -1.023 38.042 39.000 0.107 0.000 1.001 470 F HN 0.170 nan 8.300 nan 0.000 0.479 471 T N -0.016 114.579 114.554 0.069 0.000 2.746 471 T HA -0.232 4.116 4.350 -0.002 0.000 0.267 471 T C 1.655 176.323 174.700 -0.053 0.000 1.039 471 T CA 1.685 63.788 62.100 0.006 0.000 1.142 471 T CB -0.387 68.639 68.868 0.263 0.000 0.866 471 T HN 0.363 nan 8.240 nan 0.000 0.444 472 E N 1.013 121.215 120.200 0.003 0.000 2.110 472 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 472 E C 2.275 178.841 176.600 -0.056 0.000 0.988 472 E CA 1.187 57.583 56.400 -0.006 0.000 0.804 472 E CB -0.226 29.486 29.700 0.020 0.000 0.745 472 E HN 0.283 nan 8.360 nan 0.000 0.458 473 Q N -0.265 119.482 119.800 -0.089 0.000 2.123 473 Q HA -0.060 4.279 4.340 -0.002 0.000 0.199 473 Q C 2.205 178.098 176.000 -0.178 0.000 0.966 473 Q CA 0.864 56.605 55.803 -0.103 0.000 0.845 473 Q CB -0.454 28.245 28.738 -0.065 0.000 0.907 473 Q HN 0.344 nan 8.270 nan 0.000 0.439 474 L N 1.159 122.187 121.223 -0.326 0.000 2.056 474 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 474 L C 2.488 179.219 176.870 -0.232 0.000 1.078 474 L CA 1.773 56.397 54.840 -0.360 0.000 0.749 474 L CB -0.513 41.190 42.059 -0.593 0.000 0.901 474 L HN 0.086 nan 8.230 nan 0.000 0.433 475 R N -0.382 120.010 120.500 -0.179 0.000 2.091 475 R HA -0.220 4.119 4.340 -0.002 0.000 0.238 475 R C 2.274 178.526 176.300 -0.081 0.000 1.136 475 R CA 1.967 58.001 56.100 -0.110 0.000 0.959 475 R CB -0.127 30.152 30.300 -0.036 0.000 0.856 475 R HN 0.387 nan 8.270 nan 0.000 0.437 476 K N 0.294 120.651 120.400 -0.072 0.000 1.984 476 K HA -0.118 4.200 4.320 -0.002 0.000 0.209 476 K C 2.164 178.731 176.600 -0.054 0.000 1.046 476 K CA 1.638 57.894 56.287 -0.050 0.000 0.934 476 K CB -0.283 32.193 32.500 -0.040 0.000 0.717 476 K HN 0.230 nan 8.250 nan 0.000 0.438 477 I N 1.329 121.859 120.570 -0.067 0.000 2.394 477 I HA -0.272 3.897 4.170 -0.002 0.000 0.251 477 I C 2.250 178.337 176.117 -0.050 0.000 1.136 477 I CA 1.353 62.618 61.300 -0.058 0.000 1.425 477 I CB -0.047 37.918 38.000 -0.059 0.000 1.079 477 I HN 0.220 nan 8.210 nan 0.000 0.425 478 S N 0.523 116.184 115.700 -0.066 0.000 2.387 478 S HA -0.237 4.231 4.470 -0.002 0.000 0.226 478 S C 2.186 176.774 174.600 -0.019 0.000 1.026 478 S CA 0.937 59.110 58.200 -0.045 0.000 0.972 478 S CB -0.516 62.621 63.200 -0.104 0.000 0.814 478 S HN 0.486 nan 8.310 nan 0.000 0.477 479 R N 1.416 121.896 120.500 -0.034 0.000 2.080 479 R HA -0.134 4.204 4.340 -0.002 0.000 0.236 479 R C 1.581 177.875 176.300 -0.010 0.000 1.137 479 R CA 2.097 58.186 56.100 -0.018 0.000 0.943 479 R CB -0.633 29.654 30.300 -0.021 0.000 0.846 479 R HN 0.321 nan 8.270 nan 0.000 0.431 480 D N 0.042 120.428 120.400 -0.023 0.000 2.182 480 D HA -0.141 4.498 4.640 -0.002 0.000 0.201 480 D C 1.249 177.525 176.300 -0.040 0.000 0.986 480 D CA 1.571 55.553 54.000 -0.031 0.000 0.847 480 D CB -0.095 40.681 40.800 -0.040 0.000 0.942 480 D HN 0.447 nan 8.370 nan 0.000 0.467 481 A N -0.618 122.184 122.820 -0.031 0.000 2.307 481 A HA 0.457 4.776 4.320 -0.002 0.000 0.218 481 A C 1.631 179.254 177.584 0.064 0.000 1.228 481 A CA 0.770 52.769 52.037 -0.064 0.000 0.857 481 A CB -0.245 18.715 19.000 -0.066 0.000 0.897 481 A HN 0.207 nan 8.150 nan 0.000 0.495 482 G N -0.087 108.763 108.800 0.083 0.000 2.176 482 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.252 482 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.252 482 G C 0.231 175.236 174.900 0.176 0.000 1.024 482 G CA 0.635 45.813 45.100 0.129 0.000 0.755 482 G HN 1.301 nan 8.290 nan 0.000 0.507 483 M N -1.594 118.094 119.600 0.147 0.000 3.053 483 M HA 0.419 4.897 4.480 -0.002 0.000 0.293 483 M C -2.912 173.384 176.300 -0.007 0.000 1.470 483 M CA -1.974 53.363 55.300 0.062 0.000 0.582 483 M CB 1.560 34.195 32.600 0.059 0.000 1.435 483 M HN -0.062 nan 8.290 nan 0.000 0.451 484 P HA 0.188 nan 4.420 nan 0.000 0.267 484 P C -0.682 176.562 177.300 -0.092 0.000 1.209 484 P CA 0.541 63.615 63.100 -0.043 0.000 0.763 484 P CB 0.730 32.420 31.700 -0.016 0.000 0.816 485 I N 3.759 124.232 120.570 -0.162 0.000 2.304 485 I HA 0.140 4.309 4.170 -0.002 0.000 0.291 485 I C 1.385 177.425 176.117 -0.127 0.000 1.018 485 I CA -0.759 60.364 61.300 -0.295 0.000 1.260 485 I CB 0.855 38.503 38.000 -0.587 0.000 1.390 485 I HN 0.385 nan 8.210 nan 0.000 0.475 486 Q N 4.992 124.816 119.800 0.040 0.000 2.395 486 Q HA 0.128 4.467 4.340 -0.002 0.000 0.271 486 Q C 1.102 177.294 176.000 0.319 0.000 1.026 486 Q CA 0.077 55.985 55.803 0.174 0.000 0.900 486 Q CB 0.938 29.793 28.738 0.195 0.000 1.266 486 Q HN 0.847 nan 8.270 nan 0.000 0.430 487 G N 2.050 110.970 108.800 0.199 0.000 2.498 487 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.219 487 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.219 487 G C 0.328 175.365 174.900 0.228 0.000 1.119 487 G CA 0.211 45.431 45.100 0.200 0.000 0.766 487 G HN 0.682 nan 8.290 nan 0.000 0.552 488 Q N 0.939 120.850 119.800 0.186 0.000 2.425 488 Q HA 0.264 4.602 4.340 -0.002 0.000 0.254 488 Q C -2.480 173.378 176.000 -0.235 0.000 1.032 488 Q CA -2.356 53.450 55.803 0.005 0.000 0.798 488 Q CB 2.499 31.231 28.738 -0.010 0.000 1.210 488 Q HN 0.116 nan 8.270 nan 0.000 0.491 489 P HA -0.055 nan 4.420 nan 0.000 0.269 489 P C 0.674 177.610 177.300 -0.606 0.000 1.209 489 P CA -0.013 62.360 63.100 -1.212 0.000 0.776 489 P CB 0.839 31.774 31.700 -1.275 0.000 0.876 490 C N 1.414 120.374 119.300 -0.567 0.000 2.500 490 C HA 0.375 4.834 4.460 -0.002 0.000 0.273 490 C C 0.512 175.277 174.990 -0.374 0.000 1.428 490 C CA -0.339 58.429 59.018 -0.418 0.000 1.766 490 C CB -1.987 25.442 27.740 -0.519 0.000 1.817 490 C HN 0.552 nan 8.230 nan 0.000 0.543 491 F N -0.604 119.022 119.950 -0.539 0.000 2.639 491 F HA 0.495 5.021 4.527 -0.003 0.000 0.320 491 F C -1.439 174.187 175.800 -0.291 0.000 1.128 491 F CA -0.727 57.060 58.000 -0.354 0.000 1.037 491 F CB 0.726 39.480 39.000 -0.409 0.000 1.288 491 F HN 0.070 nan 8.300 nan 0.000 0.463 492 C N 7.263 126.191 119.300 -0.621 0.000 2.781 492 C HA 0.677 5.135 4.460 -0.002 0.000 0.348 492 C C -1.540 173.052 174.990 -0.664 0.000 1.051 492 C CA -0.363 58.369 59.018 -0.477 0.000 1.347 492 C CB 0.173 27.721 27.740 -0.319 0.000 1.846 492 C HN 0.930 nan 8.230 nan 0.000 0.473 493 K N 3.727 123.747 120.400 -0.633 0.000 2.477 493 K HA 0.510 4.829 4.320 -0.002 0.000 0.255 493 K C -1.626 174.768 176.600 -0.343 0.000 0.952 493 K CA -0.546 55.461 56.287 -0.466 0.000 0.826 493 K CB 2.156 34.364 32.500 -0.487 0.000 1.331 493 K HN 0.537 nan 8.250 nan 0.000 0.437 494 Y N 0.501 120.707 120.300 -0.157 0.000 2.299 494 Y HA 0.519 5.068 4.550 -0.002 0.000 0.326 494 Y C 0.330 176.098 175.900 -0.220 0.000 1.164 494 Y CA -0.139 57.859 58.100 -0.171 0.000 1.234 494 Y CB 1.691 40.083 38.460 -0.114 0.000 1.219 494 Y HN 0.643 nan 8.280 nan 0.000 0.497 495 A N 2.286 124.968 122.820 -0.230 0.000 2.566 495 A HA 0.782 5.101 4.320 -0.002 0.000 0.292 495 A C -1.614 175.895 177.584 -0.126 0.000 1.112 495 A CA -0.821 51.048 52.037 -0.280 0.000 0.707 495 A CB 2.086 20.728 19.000 -0.597 0.000 1.302 495 A HN 0.604 nan 8.150 nan 0.000 0.409 496 Q N -0.310 119.528 119.800 0.064 0.000 2.285 496 Q HA 0.568 4.907 4.340 -0.002 0.000 0.269 496 Q C -0.349 175.776 176.000 0.208 0.000 1.030 496 Q CA 0.827 56.729 55.803 0.165 0.000 0.788 496 Q CB 2.040 30.828 28.738 0.084 0.000 1.266 496 Q HN 2.542 nan 8.270 nan 0.000 0.438 497 G N 1.555 110.500 108.800 0.242 0.000 2.785 497 G HA2 0.055 4.014 3.960 -0.002 0.000 0.686 497 G HA3 0.055 4.014 3.960 -0.002 0.000 0.686 497 G C 0.453 175.405 174.900 0.087 0.000 1.155 497 G CA -0.185 44.994 45.100 0.131 0.000 0.760 497 G HN 0.955 nan 8.290 nan 0.000 0.624 498 A N 1.058 123.866 122.820 -0.020 0.000 1.986 498 A HA -0.088 4.230 4.320 -0.002 0.000 0.220 498 A C 2.221 179.761 177.584 -0.073 0.000 1.171 498 A CA 2.587 54.559 52.037 -0.108 0.000 0.640 498 A CB -0.423 18.520 19.000 -0.094 0.000 0.811 498 A HN 1.609 nan 8.150 nan 0.000 0.451 499 D N 0.202 120.594 120.400 -0.014 0.000 2.350 499 D HA -0.112 4.527 4.640 -0.002 0.000 0.216 499 D C 1.672 177.982 176.300 0.018 0.000 0.968 499 D CA 1.471 55.468 54.000 -0.006 0.000 0.894 499 D CB -0.664 40.140 40.800 0.006 0.000 0.909 499 D HN 0.546 nan 8.370 nan 0.000 0.520 500 S N -0.542 115.203 115.700 0.076 0.000 2.548 500 S HA 0.078 4.547 4.470 -0.002 0.000 0.215 500 S C 1.927 176.599 174.600 0.121 0.000 0.976 500 S CA 0.013 58.284 58.200 0.118 0.000 0.908 500 S CB -0.132 63.170 63.200 0.171 0.000 0.781 500 S HN 0.087 nan 8.310 nan 0.000 0.519 501 V N 2.511 122.429 119.914 0.007 0.000 2.233 501 V HA -0.236 3.882 4.120 -0.002 0.000 0.247 501 V C 2.841 178.717 176.094 -0.364 0.000 1.050 501 V CA 2.509 64.636 62.300 -0.289 0.000 1.010 501 V CB -0.842 30.643 31.823 -0.563 0.000 0.637 501 V HN 0.701 nan 8.190 nan 0.000 0.444 502 E N 0.254 120.331 120.200 -0.204 0.000 2.051 502 E HA -0.191 4.157 4.350 -0.002 0.000 0.192 502 E C -0.174 176.435 176.600 0.014 0.000 0.991 502 E CA 1.586 57.928 56.400 -0.097 0.000 0.799 502 E CB -0.843 28.828 29.700 -0.047 0.000 0.748 502 E HN 0.488 nan 8.360 nan 0.000 0.449 503 P HA -0.165 nan 4.420 nan 0.000 0.216 503 P C 1.488 178.862 177.300 0.123 0.000 1.150 503 P CA 1.368 64.509 63.100 0.067 0.000 0.837 503 P CB -0.133 31.595 31.700 0.048 0.000 0.786 504 M N -2.086 117.597 119.600 0.138 0.000 2.098 504 M HA -0.128 4.350 4.480 -0.002 0.000 0.262 504 M C 1.650 178.151 176.300 0.336 0.000 1.072 504 M CA 1.910 57.346 55.300 0.227 0.000 1.133 504 M CB -0.408 32.346 32.600 0.256 0.000 1.344 504 M HN -0.226 nan 8.290 nan 0.000 0.414 505 F N 0.762 120.758 119.950 0.077 0.000 2.126 505 F HA -0.142 4.384 4.527 -0.002 0.000 0.299 505 F C 2.599 178.406 175.800 0.011 0.000 1.096 505 F CA 1.331 59.349 58.000 0.029 0.000 1.255 505 F CB -1.248 37.774 39.000 0.037 0.000 0.997 505 F HN 0.212 nan 8.300 nan 0.000 0.479 506 R N -0.985 119.654 120.500 0.231 0.000 2.081 506 R HA -0.211 4.128 4.340 -0.002 0.000 0.235 506 R C 2.189 178.547 176.300 0.098 0.000 1.131 506 R CA 1.661 57.838 56.100 0.129 0.000 0.960 506 R CB -0.590 29.773 30.300 0.105 0.000 0.856 506 R HN 0.333 nan 8.270 nan 0.000 0.436 507 H N 0.427 119.519 119.070 0.037 0.000 2.353 507 H HA -0.062 4.492 4.556 -0.002 0.000 0.300 507 H C 1.869 177.171 175.328 -0.043 0.000 1.090 507 H CA 1.680 57.726 56.048 -0.003 0.000 1.327 507 H CB -0.157 29.614 29.762 0.015 0.000 1.383 507 H HN 0.094 nan 8.280 nan 0.000 0.508 508 L N 0.152 121.294 121.223 -0.134 0.000 2.017 508 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 508 L C 2.726 179.536 176.870 -0.101 0.000 1.073 508 L CA 1.765 56.489 54.840 -0.193 0.000 0.745 508 L CB -0.452 41.463 42.059 -0.241 0.000 0.894 508 L HN 0.296 nan 8.230 nan 0.000 0.432 509 K N 0.594 120.947 120.400 -0.077 0.000 2.063 509 K HA -0.200 4.118 4.320 -0.002 0.000 0.208 509 K C 1.699 178.250 176.600 -0.082 0.000 1.048 509 K CA 2.015 58.268 56.287 -0.057 0.000 0.928 509 K CB -0.099 32.386 32.500 -0.026 0.000 0.713 509 K HN 0.454 nan 8.250 nan 0.000 0.442 510 N N -1.098 117.532 118.700 -0.117 0.000 2.331 510 N HA -0.071 4.668 4.740 -0.002 0.000 0.180 510 N C 1.144 176.522 175.510 -0.219 0.000 1.019 510 N CA 1.200 54.172 53.050 -0.129 0.000 0.881 510 N CB 0.176 38.608 38.487 -0.093 0.000 0.972 510 N HN 0.150 nan 8.380 nan 0.000 0.435 511 T N -0.655 113.667 114.554 -0.387 0.000 3.031 511 T HA 0.043 4.391 4.350 -0.002 0.000 0.254 511 T C -0.177 174.108 174.700 -0.691 0.000 1.060 511 T CA 0.657 62.372 62.100 -0.642 0.000 1.135 511 T CB 0.048 68.258 68.868 -1.097 0.000 0.896 511 T HN 0.148 nan 8.240 nan 0.000 0.472 512 Y N 1.785 121.985 120.300 -0.167 0.000 2.712 512 Y HA 0.638 5.186 4.550 -0.002 0.000 0.328 512 Y C 0.289 176.141 175.900 -0.080 0.000 0.995 512 Y CA -1.454 56.581 58.100 -0.109 0.000 1.283 512 Y CB 0.336 38.727 38.460 -0.115 0.000 1.092 512 Y HN 0.062 nan 8.280 nan 0.000 0.519 513 A N 1.879 124.718 122.820 0.031 0.000 2.524 513 A HA 0.441 4.759 4.320 -0.002 0.000 0.250 513 A C 1.385 178.993 177.584 0.040 0.000 1.078 513 A CA 0.835 52.882 52.037 0.017 0.000 0.761 513 A CB -0.610 18.388 19.000 -0.004 0.000 1.012 513 A HN 1.433 nan 8.150 nan 0.000 0.500 514 G N 1.035 109.851 108.800 0.026 0.000 2.157 514 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.239 514 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.239 514 G C 0.137 175.055 174.900 0.031 0.000 0.982 514 G CA 0.120 45.235 45.100 0.026 0.000 0.650 514 G HN 1.648 nan 8.290 nan 0.000 0.527 515 L N 0.867 122.111 121.223 0.034 0.000 2.584 515 L HA 0.374 4.713 4.340 -0.002 0.000 0.272 515 L C 1.400 178.275 176.870 0.009 0.000 1.195 515 L CA 1.285 56.136 54.840 0.020 0.000 0.920 515 L CB 0.538 42.598 42.059 0.002 0.000 1.173 515 L HN 0.397 nan 8.230 nan 0.000 0.489 516 Q N 3.837 123.657 119.800 0.032 0.000 2.349 516 Q HA 0.304 4.642 4.340 -0.002 0.000 0.209 516 Q C -0.736 175.271 176.000 0.013 0.000 0.920 516 Q CA 0.193 56.009 55.803 0.022 0.000 0.901 516 Q CB 0.604 29.364 28.738 0.037 0.000 1.021 516 Q HN 0.592 nan 8.270 nan 0.000 0.519 517 L N -0.260 120.990 121.223 0.044 0.000 2.592 517 L HA 0.357 4.695 4.340 -0.002 0.000 0.258 517 L C -1.871 175.037 176.870 0.064 0.000 0.926 517 L CA -0.660 54.205 54.840 0.042 0.000 0.885 517 L CB 2.271 44.369 42.059 0.066 0.000 1.380 517 L HN -0.289 nan 8.230 nan 0.000 0.415 518 V N 5.119 125.018 119.914 -0.025 0.000 2.370 518 V HA 0.502 4.620 4.120 -0.002 0.000 0.283 518 V C -0.246 175.906 176.094 0.097 0.000 1.023 518 V CA -0.728 61.561 62.300 -0.018 0.000 0.857 518 V CB 1.604 33.255 31.823 -0.288 0.000 0.985 518 V HN 0.509 nan 8.190 nan 0.000 0.443 519 V N 6.289 126.343 119.914 0.234 0.000 2.385 519 V HA 0.325 4.444 4.120 -0.002 0.000 0.269 519 V C 0.038 176.291 176.094 0.265 0.000 1.043 519 V CA -0.292 62.169 62.300 0.267 0.000 0.906 519 V CB 1.570 33.633 31.823 0.399 0.000 0.995 519 V HN 0.631 nan 8.190 nan 0.000 0.467 520 V N 6.413 126.480 119.914 0.254 0.000 2.384 520 V HA 0.450 4.569 4.120 -0.002 0.000 0.287 520 V C -0.072 176.172 176.094 0.250 0.000 1.020 520 V CA -0.648 61.845 62.300 0.321 0.000 0.850 520 V CB 1.696 33.734 31.823 0.358 0.000 0.987 520 V HN 0.567 nan 8.190 nan 0.000 0.436 521 I N 6.053 126.764 120.570 0.236 0.000 2.325 521 I HA 0.383 4.551 4.170 -0.002 0.000 0.291 521 I C -0.011 176.222 176.117 0.193 0.000 1.019 521 I CA -0.287 61.090 61.300 0.129 0.000 1.302 521 I CB 1.026 39.046 38.000 0.033 0.000 1.401 521 I HN 0.403 nan 8.210 nan 0.000 0.485 522 L N 8.361 129.659 121.223 0.126 0.000 2.309 522 L HA 0.403 4.742 4.340 -0.002 0.000 0.282 522 L C -2.053 174.865 176.870 0.081 0.000 1.036 522 L CA -1.590 53.322 54.840 0.121 0.000 0.806 522 L CB 1.502 43.615 42.059 0.089 0.000 1.220 522 L HN 0.363 nan 8.230 nan 0.000 0.429 523 P HA 0.197 nan 4.420 nan 0.000 0.225 523 P C 0.479 177.800 177.300 0.035 0.000 1.830 523 P CA 0.182 63.319 63.100 0.061 0.000 1.051 523 P CB 0.630 32.380 31.700 0.084 0.000 1.929 524 G N 2.738 111.548 108.800 0.017 0.000 2.539 524 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.256 524 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.256 524 G C -0.696 174.202 174.900 -0.004 0.000 1.233 524 G CA -0.635 44.466 45.100 0.001 0.000 0.936 524 G HN 0.428 nan 8.290 nan 0.000 0.571 525 K N 2.051 122.446 120.400 -0.008 0.000 2.219 525 K HA 0.506 4.824 4.320 -0.002 0.000 0.280 525 K C 0.463 177.067 176.600 0.008 0.000 1.104 525 K CA 0.576 56.857 56.287 -0.010 0.000 0.925 525 K CB 0.582 33.072 32.500 -0.016 0.000 1.261 525 K HN 0.874 nan 8.250 nan 0.000 0.445 526 T N -0.989 113.577 114.554 0.020 0.000 2.838 526 T HA 0.372 4.720 4.350 -0.002 0.000 0.292 526 T C -2.216 172.500 174.700 0.028 0.000 1.113 526 T CA -1.788 60.324 62.100 0.021 0.000 1.008 526 T CB 1.568 70.449 68.868 0.022 0.000 1.259 526 T HN 0.060 nan 8.240 nan 0.000 0.520 527 P HA 0.105 nan 4.420 nan 0.000 0.234 527 P C 1.528 178.804 177.300 -0.039 0.000 1.167 527 P CA 0.138 63.236 63.100 -0.002 0.000 0.763 527 P CB -0.147 31.543 31.700 -0.016 0.000 0.835 528 V N -0.989 118.888 119.914 -0.062 0.000 2.392 528 V HA -0.282 3.837 4.120 -0.002 0.000 0.249 528 V C 2.173 178.177 176.094 -0.150 0.000 1.059 528 V CA 1.683 63.871 62.300 -0.187 0.000 1.051 528 V CB -1.186 30.485 31.823 -0.254 0.000 0.658 528 V HN 0.123 nan 8.190 nan 0.000 0.455 529 Y N 1.515 121.739 120.300 -0.126 0.000 2.097 529 Y HA -0.257 4.292 4.550 -0.003 0.000 0.282 529 Y C 2.400 178.259 175.900 -0.069 0.000 1.152 529 Y CA 1.703 59.754 58.100 -0.081 0.000 1.136 529 Y CB -0.693 37.743 38.460 -0.039 0.000 0.975 529 Y HN 0.149 nan 8.280 nan 0.000 0.498 530 A N -0.189 122.571 122.820 -0.099 0.000 1.933 530 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 530 A C 2.115 179.578 177.584 -0.201 0.000 1.175 530 A CA 1.941 53.878 52.037 -0.167 0.000 0.628 530 A CB -0.816 18.165 19.000 -0.032 0.000 0.814 530 A HN 0.552 nan 8.150 nan 0.000 0.444 531 E N -0.089 120.001 120.200 -0.184 0.000 2.072 531 E HA -0.100 4.248 4.350 -0.002 0.000 0.191 531 E C 1.815 178.281 176.600 -0.224 0.000 0.985 531 E CA 1.434 57.720 56.400 -0.191 0.000 0.801 531 E CB -0.427 29.147 29.700 -0.210 0.000 0.750 531 E HN 0.224 nan 8.360 nan 0.000 0.452 532 V N 1.087 120.836 119.914 -0.274 0.000 2.332 532 V HA -0.260 3.858 4.120 -0.002 0.000 0.248 532 V C 2.258 178.313 176.094 -0.065 0.000 1.055 532 V CA 1.980 64.184 62.300 -0.160 0.000 1.038 532 V CB -0.466 31.286 31.823 -0.117 0.000 0.651 532 V HN 0.201 nan 8.190 nan 0.000 0.450 533 K N -0.115 120.140 120.400 -0.242 0.000 2.057 533 K HA -0.113 4.206 4.320 -0.002 0.000 0.206 533 K C 2.190 178.729 176.600 -0.101 0.000 1.050 533 K CA 1.249 57.413 56.287 -0.204 0.000 0.935 533 K CB -0.549 31.730 32.500 -0.369 0.000 0.715 533 K HN 0.385 nan 8.250 nan 0.000 0.439 534 R N 0.859 121.295 120.500 -0.107 0.000 2.083 534 R HA -0.110 4.229 4.340 -0.002 0.000 0.237 534 R C 2.095 178.383 176.300 -0.020 0.000 1.137 534 R CA 1.498 57.562 56.100 -0.060 0.000 0.951 534 R CB -0.141 30.120 30.300 -0.066 0.000 0.851 534 R HN -0.057 nan 8.270 nan 0.000 0.434 535 V N 0.038 119.947 119.914 -0.009 0.000 2.379 535 V HA -0.102 4.016 4.120 -0.002 0.000 0.245 535 V C 2.387 178.566 176.094 0.142 0.000 1.044 535 V CA 1.984 64.318 62.300 0.058 0.000 1.036 535 V CB -0.758 31.081 31.823 0.026 0.000 0.664 535 V HN 0.657 nan 8.190 nan 0.000 0.453 536 G N -0.322 108.590 108.800 0.186 0.000 2.394 536 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.214 536 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.214 536 G C 1.222 176.146 174.900 0.040 0.000 1.176 536 G CA 0.963 46.141 45.100 0.129 0.000 0.786 536 G HN 0.497 nan 8.290 nan 0.000 0.533 537 D N -0.246 120.165 120.400 0.018 0.000 2.120 537 D HA 0.018 4.656 4.640 -0.002 0.000 0.202 537 D C 2.587 178.888 176.300 0.002 0.000 0.972 537 D CA 1.312 55.311 54.000 -0.001 0.000 0.837 537 D CB -0.261 40.531 40.800 -0.014 0.000 0.989 537 D HN 0.234 nan 8.370 nan 0.000 0.469 538 T N -0.273 114.283 114.554 0.003 0.000 3.021 538 T HA 0.073 4.422 4.350 -0.002 0.000 0.245 538 T C 2.127 176.832 174.700 0.008 0.000 1.028 538 T CA 0.151 62.252 62.100 0.001 0.000 1.139 538 T CB 0.279 69.143 68.868 -0.006 0.000 0.884 538 T HN -0.101 nan 8.240 nan 0.000 0.457 539 V N 1.318 121.242 119.914 0.017 0.000 2.331 539 V HA 0.148 4.267 4.120 -0.002 0.000 0.242 539 V C 2.043 178.154 176.094 0.028 0.000 1.034 539 V CA 1.375 63.689 62.300 0.022 0.000 1.027 539 V CB -0.311 31.529 31.823 0.028 0.000 0.667 539 V HN 0.366 nan 8.190 nan 0.000 0.457 540 L N -0.311 120.937 121.223 0.042 0.000 2.672 540 L HA 0.447 4.786 4.340 -0.002 0.000 0.236 540 L C 1.455 178.334 176.870 0.015 0.000 1.092 540 L CA 0.664 55.527 54.840 0.038 0.000 0.887 540 L CB -0.021 42.081 42.059 0.071 0.000 1.168 540 L HN 0.510 nan 8.230 nan 0.000 0.502 541 G N 1.830 110.636 108.800 0.011 0.000 2.333 541 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.296 541 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.296 541 G C -0.119 174.769 174.900 -0.019 0.000 1.059 541 G CA 0.233 45.330 45.100 -0.005 0.000 1.050 541 G HN 0.259 nan 8.290 nan 0.000 0.508 542 M N 0.245 119.827 119.600 -0.029 0.000 2.311 542 M HA 0.647 5.126 4.480 -0.002 0.000 0.325 542 M C 0.507 176.761 176.300 -0.078 0.000 1.061 542 M CA -0.563 54.694 55.300 -0.071 0.000 0.957 542 M CB 2.256 34.776 32.600 -0.132 0.000 1.646 542 M HN 0.501 nan 8.290 nan 0.000 0.434 543 A N 2.336 125.114 122.820 -0.071 0.000 2.488 543 A HA 0.540 4.859 4.320 -0.002 0.000 0.249 543 A C 0.238 177.777 177.584 -0.076 0.000 1.083 543 A CA 0.002 52.006 52.037 -0.055 0.000 0.768 543 A CB -0.173 18.803 19.000 -0.040 0.000 1.017 543 A HN 0.844 nan 8.150 nan 0.000 0.496 544 T N 0.137 114.666 114.554 -0.042 0.000 2.903 544 T HA 0.642 4.991 4.350 -0.002 0.000 0.299 544 T C -0.929 173.795 174.700 0.040 0.000 1.093 544 T CA -0.744 61.342 62.100 -0.023 0.000 1.002 544 T CB 1.816 70.672 68.868 -0.020 0.000 1.127 544 T HN 0.692 nan 8.240 nan 0.000 0.488 545 Q N 1.053 120.901 119.800 0.080 0.000 2.275 545 Q HA 0.566 4.904 4.340 -0.002 0.000 0.266 545 Q C -1.371 174.722 176.000 0.155 0.000 1.002 545 Q CA -0.458 55.410 55.803 0.109 0.000 0.761 545 Q CB 1.197 29.986 28.738 0.086 0.000 1.255 545 Q HN 1.031 nan 8.270 nan 0.000 0.446 546 C N 2.130 121.541 119.300 0.186 0.000 2.459 546 C HA 0.893 5.352 4.460 -0.002 0.000 0.374 546 C C -0.239 174.840 174.990 0.148 0.000 1.241 546 C CA -0.637 58.504 59.018 0.204 0.000 2.352 546 C CB 1.012 28.936 27.740 0.306 0.000 2.490 546 C HN 0.708 nan 8.230 nan 0.000 0.583 547 V N 3.298 123.283 119.914 0.118 0.000 2.851 547 V HA 0.365 4.484 4.120 -0.002 0.000 0.307 547 V C -1.135 174.971 176.094 0.020 0.000 1.129 547 V CA -0.350 61.991 62.300 0.068 0.000 0.932 547 V CB 2.014 33.883 31.823 0.076 0.000 1.024 547 V HN 0.886 nan 8.190 nan 0.000 0.426 548 Q N 4.657 124.457 119.800 0.001 0.000 2.337 548 Q HA 0.139 4.477 4.340 -0.002 0.000 0.270 548 Q C 1.083 177.056 176.000 -0.044 0.000 1.002 548 Q CA 0.315 56.108 55.803 -0.015 0.000 0.888 548 Q CB 1.337 30.063 28.738 -0.019 0.000 1.222 548 Q HN 0.979 nan 8.270 nan 0.000 0.400 549 M N 4.134 123.712 119.600 -0.037 0.000 2.108 549 M HA -0.308 4.170 4.480 -0.002 0.000 0.257 549 M C 1.683 177.935 176.300 -0.079 0.000 1.071 549 M CA 2.204 57.467 55.300 -0.063 0.000 1.093 549 M CB -0.080 32.502 32.600 -0.029 0.000 1.345 549 M HN 0.596 nan 8.290 nan 0.000 0.403 550 K N -1.022 119.349 120.400 -0.049 0.000 2.362 550 K HA -0.110 4.208 4.320 -0.002 0.000 0.200 550 K C 0.805 177.392 176.600 -0.021 0.000 1.046 550 K CA 1.539 57.803 56.287 -0.038 0.000 0.952 550 K CB -0.425 32.062 32.500 -0.021 0.000 0.753 550 K HN 0.415 nan 8.250 nan 0.000 0.466 551 N N 0.575 119.261 118.700 -0.023 0.000 2.336 551 N HA 0.020 4.759 4.740 -0.002 0.000 0.189 551 N C 1.148 176.668 175.510 0.016 0.000 1.113 551 N CA 0.360 53.423 53.050 0.021 0.000 0.858 551 N CB 0.820 39.335 38.487 0.048 0.000 0.970 551 N HN 0.068 nan 8.380 nan 0.000 0.471 552 V N 0.524 120.360 119.914 -0.129 0.000 2.795 552 V HA 0.007 4.126 4.120 -0.002 0.000 0.243 552 V C 2.127 178.205 176.094 -0.027 0.000 1.069 552 V CA 0.747 62.889 62.300 -0.264 0.000 1.089 552 V CB -0.135 31.368 31.823 -0.534 0.000 0.756 552 V HN 0.131 nan 8.190 nan 0.000 0.471 553 Q N 1.198 120.963 119.800 -0.058 0.000 2.084 553 Q HA -0.100 4.238 4.340 -0.002 0.000 0.202 553 Q C 0.832 176.876 176.000 0.074 0.000 0.978 553 Q CA 1.221 56.992 55.803 -0.053 0.000 0.844 553 Q CB 0.085 28.745 28.738 -0.129 0.000 0.898 553 Q HN 0.688 nan 8.270 nan 0.000 0.426 554 R N 0.287 120.826 120.500 0.066 0.000 2.473 554 R HA 0.333 4.672 4.340 -0.002 0.000 0.303 554 R C -0.794 175.568 176.300 0.104 0.000 1.002 554 R CA -0.491 55.663 56.100 0.091 0.000 0.884 554 R CB 0.982 31.320 30.300 0.063 0.000 1.173 554 R HN -0.149 nan 8.270 nan 0.000 0.464 555 T N 0.110 114.749 114.554 0.143 0.000 2.882 555 T HA 0.550 4.899 4.350 -0.002 0.000 0.287 555 T C 0.332 175.088 174.700 0.093 0.000 1.014 555 T CA -0.227 61.965 62.100 0.153 0.000 1.049 555 T CB 1.486 70.471 68.868 0.195 0.000 1.001 555 T HN 0.755 nan 8.240 nan 0.000 0.525 556 T N -1.093 113.508 114.554 0.078 0.000 2.896 556 T HA 0.536 4.885 4.350 -0.002 0.000 0.297 556 T C -2.428 172.295 174.700 0.038 0.000 1.108 556 T CA -1.888 60.241 62.100 0.049 0.000 1.004 556 T CB 1.557 70.448 68.868 0.039 0.000 1.159 556 T HN 0.243 nan 8.240 nan 0.000 0.499 557 P HA -0.141 nan 4.420 nan 0.000 0.215 557 P C 1.511 178.818 177.300 0.011 0.000 1.157 557 P CA 1.366 64.471 63.100 0.008 0.000 0.874 557 P CB 0.031 31.731 31.700 -0.000 0.000 0.790 558 Q N -1.018 118.791 119.800 0.014 0.000 2.096 558 Q HA -0.151 4.188 4.340 -0.002 0.000 0.204 558 Q C 2.197 178.213 176.000 0.027 0.000 0.982 558 Q CA 2.485 58.297 55.803 0.015 0.000 0.850 558 Q CB -1.361 27.385 28.738 0.013 0.000 0.901 558 Q HN 0.409 nan 8.270 nan 0.000 0.422 559 T N -1.653 112.925 114.554 0.040 0.000 2.942 559 T HA 0.007 4.355 4.350 -0.002 0.000 0.265 559 T C 1.807 176.551 174.700 0.074 0.000 1.062 559 T CA 0.513 62.648 62.100 0.058 0.000 1.139 559 T CB -0.264 68.647 68.868 0.071 0.000 0.883 559 T HN 0.126 nan 8.240 nan 0.000 0.468 560 L N 1.431 122.693 121.223 0.063 0.000 2.046 560 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 560 L C 3.218 180.099 176.870 0.018 0.000 1.077 560 L CA 1.396 56.258 54.840 0.036 0.000 0.747 560 L CB -0.789 41.263 42.059 -0.011 0.000 0.896 560 L HN 0.380 nan 8.230 nan 0.000 0.432 561 S N 0.377 116.086 115.700 0.015 0.000 2.353 561 S HA -0.228 4.240 4.470 -0.002 0.000 0.222 561 S C 1.919 176.539 174.600 0.033 0.000 1.035 561 S CA 1.881 60.090 58.200 0.014 0.000 1.025 561 S CB -0.302 62.899 63.200 0.002 0.000 0.902 561 S HN 0.439 nan 8.310 nan 0.000 0.440 562 N N 1.457 120.178 118.700 0.035 0.000 2.060 562 N HA -0.134 4.605 4.740 -0.002 0.000 0.195 562 N C 1.678 177.218 175.510 0.050 0.000 1.028 562 N CA 1.508 54.583 53.050 0.041 0.000 0.861 562 N CB -0.974 37.537 38.487 0.039 0.000 1.029 562 N HN 0.392 nan 8.380 nan 0.000 0.428 563 L N 1.025 122.283 121.223 0.057 0.000 2.017 563 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 563 L C 2.302 179.196 176.870 0.040 0.000 1.073 563 L CA 1.463 56.341 54.840 0.064 0.000 0.745 563 L CB -0.795 41.321 42.059 0.095 0.000 0.894 563 L HN 0.175 nan 8.230 nan 0.000 0.432 564 C N -0.933 118.386 119.300 0.031 0.000 2.429 564 C HA -0.135 4.324 4.460 -0.002 0.000 0.277 564 C C 2.746 177.782 174.990 0.076 0.000 1.262 564 C CA 0.717 59.758 59.018 0.037 0.000 1.733 564 C CB -1.035 26.737 27.740 0.053 0.000 2.010 564 C HN 0.552 nan 8.230 nan 0.000 0.483 565 L N 0.499 121.778 121.223 0.092 0.000 2.017 565 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 565 L C 2.658 179.563 176.870 0.059 0.000 1.073 565 L CA 1.605 56.508 54.840 0.105 0.000 0.745 565 L CB -0.563 41.551 42.059 0.091 0.000 0.894 565 L HN 0.358 nan 8.230 nan 0.000 0.432 566 K N 0.079 120.509 120.400 0.049 0.000 2.057 566 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 566 K C 2.046 178.662 176.600 0.027 0.000 1.049 566 K CA 1.357 57.670 56.287 0.042 0.000 0.931 566 K CB -0.196 32.335 32.500 0.051 0.000 0.714 566 K HN 0.262 nan 8.250 nan 0.000 0.440 567 I N 1.445 122.023 120.570 0.014 0.000 2.315 567 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 567 I C 2.417 178.513 176.117 -0.035 0.000 1.117 567 I CA 0.799 62.090 61.300 -0.015 0.000 1.404 567 I CB -0.309 37.665 38.000 -0.043 0.000 1.071 567 I HN 0.284 nan 8.210 nan 0.000 0.419 568 N N 1.037 119.712 118.700 -0.043 0.000 2.120 568 N HA -0.144 4.594 4.740 -0.002 0.000 0.188 568 N C 1.933 177.444 175.510 0.002 0.000 1.024 568 N CA 1.347 54.334 53.050 -0.106 0.000 0.852 568 N CB 0.123 38.451 38.487 -0.264 0.000 1.003 568 N HN 0.117 nan 8.380 nan 0.000 0.424 569 V N 1.677 121.610 119.914 0.030 0.000 2.343 569 V HA -0.194 3.924 4.120 -0.002 0.000 0.247 569 V C 2.389 178.500 176.094 0.029 0.000 1.051 569 V CA 1.580 63.925 62.300 0.076 0.000 1.036 569 V CB -0.357 31.498 31.823 0.054 0.000 0.654 569 V HN 0.323 nan 8.190 nan 0.000 0.451 570 K N -0.349 120.052 120.400 0.002 0.000 2.057 570 K HA -0.003 4.316 4.320 -0.002 0.000 0.206 570 K C 1.852 178.422 176.600 -0.050 0.000 1.050 570 K CA 1.157 57.434 56.287 -0.017 0.000 0.935 570 K CB -0.127 32.368 32.500 -0.008 0.000 0.715 570 K HN 0.361 nan 8.250 nan 0.000 0.439 571 L N 0.171 121.354 121.223 -0.066 0.000 2.592 571 L HA 0.129 4.468 4.340 -0.002 0.000 0.227 571 L C 1.184 177.962 176.870 -0.154 0.000 1.127 571 L CA -0.306 54.478 54.840 -0.093 0.000 0.884 571 L CB 0.168 42.176 42.059 -0.084 0.000 1.065 571 L HN 0.111 nan 8.230 nan 0.000 0.457 572 G N 0.000 108.675 108.800 -0.208 0.000 5.446 572 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 572 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 572 G CA 0.000 44.788 45.100 -0.520 0.000 0.502 572 G HN 0.000 nan 8.290 nan 0.000 0.925