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 1t3w_1_A DATA FIRST_RESID 447 DATA SEQUENCE KRTTXRILIG LLVQNPELAT LVPPLENLDE NKLPGLGLFR ELVNTCLSQP DATA SEQUENCE GLTTGQLLEH YRGTNNAATL EKLSXWDDIA DKNIAEQTFT DSLNHXFDSL DATA SEQUENCE LELRQEELIA RERTHGLSNE ERLELWTLNQ ELAK 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 447 K HA 0.000 nan 4.320 nan 0.000 0.191 447 K C 0.000 176.538 176.600 -0.104 0.000 0.988 447 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 447 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 448 R N 0.993 121.431 120.500 -0.103 0.000 2.119 448 R HA 0.019 4.361 4.340 0.003 0.000 0.222 448 R C 1.985 178.161 176.300 -0.207 0.000 1.088 448 R CA 2.278 58.297 56.100 -0.134 0.000 0.984 448 R CB -0.274 29.969 30.300 -0.096 0.000 0.884 448 R HN 0.372 nan 8.270 nan 0.000 0.447 449 T N -2.501 111.945 114.554 -0.180 0.000 2.951 449 T HA 0.020 4.372 4.350 0.003 0.000 0.268 449 T C 1.165 175.726 174.700 -0.232 0.000 1.073 449 T CA 0.648 62.619 62.100 -0.215 0.000 1.134 449 T CB -0.359 68.422 68.868 -0.144 0.000 0.884 449 T HN 0.004 nan 8.240 nan 0.000 0.479 453 I N 1.590 121.962 120.570 -0.330 0.000 2.202 453 I HA -0.221 3.951 4.170 0.003 0.000 0.242 453 I C 2.260 178.277 176.117 -0.166 0.000 1.091 453 I CA 1.476 62.658 61.300 -0.197 0.000 1.368 453 I CB -0.067 37.838 38.000 -0.158 0.000 1.058 453 I HN 0.090 nan 8.210 nan 0.000 0.410 454 L N 0.237 121.307 121.223 -0.256 0.000 2.012 454 L HA -0.258 4.084 4.340 0.003 0.000 0.210 454 L C 2.525 179.330 176.870 -0.107 0.000 1.073 454 L CA 1.657 56.324 54.840 -0.290 0.000 0.748 454 L CB -0.443 41.178 42.059 -0.730 0.000 0.891 454 L HN 0.221 nan 8.230 nan 0.000 0.431 455 I N -0.511 119.991 120.570 -0.112 0.000 2.127 455 I HA -0.250 3.922 4.170 0.003 0.000 0.241 455 I C 2.650 178.862 176.117 0.159 0.000 1.075 455 I CA 1.559 62.945 61.300 0.143 0.000 1.334 455 I CB -0.994 37.109 38.000 0.171 0.000 1.040 455 I HN 0.306 nan 8.210 nan 0.000 0.405 456 G N 1.092 109.956 108.800 0.107 0.000 2.476 456 G HA2 -0.249 3.713 3.960 0.003 0.000 0.218 456 G HA3 -0.249 3.713 3.960 0.003 0.000 0.218 456 G C 1.710 176.663 174.900 0.089 0.000 1.164 456 G CA 0.818 45.995 45.100 0.129 0.000 0.768 456 G HN 0.287 nan 8.290 nan 0.000 0.560 457 L N -0.454 120.804 121.223 0.058 0.000 2.093 457 L HA 0.029 4.370 4.340 0.003 0.000 0.208 457 L C 2.656 179.576 176.870 0.083 0.000 1.085 457 L CA 0.455 55.329 54.840 0.056 0.000 0.755 457 L CB -0.303 41.776 42.059 0.034 0.000 0.904 457 L HN 0.258 nan 8.230 nan 0.000 0.435 458 L N -0.851 120.449 121.223 0.127 0.000 2.072 458 L HA -0.101 4.241 4.340 0.003 0.000 0.205 458 L C 2.330 179.260 176.870 0.100 0.000 1.079 458 L CA 1.498 56.420 54.840 0.138 0.000 0.752 458 L CB -0.294 41.906 42.059 0.234 0.000 0.906 458 L HN -0.093 nan 8.230 nan 0.000 0.436 459 V N 0.034 120.010 119.914 0.105 0.000 2.332 459 V HA -0.345 3.777 4.120 0.003 0.000 0.248 459 V C 2.623 178.755 176.094 0.064 0.000 1.055 459 V CA 2.163 64.510 62.300 0.078 0.000 1.038 459 V CB -0.820 31.047 31.823 0.074 0.000 0.651 459 V HN 0.686 nan 8.190 nan 0.000 0.450 460 Q N 0.379 120.217 119.800 0.063 0.000 2.084 460 Q HA -0.184 4.158 4.340 0.003 0.000 0.202 460 Q C 0.921 176.948 176.000 0.044 0.000 0.978 460 Q CA 1.721 57.553 55.803 0.049 0.000 0.844 460 Q CB 0.077 28.842 28.738 0.045 0.000 0.898 460 Q HN 0.632 nan 8.270 nan 0.000 0.426 461 N N -0.225 118.504 118.700 0.048 0.000 2.690 461 N HA 0.240 4.981 4.740 0.003 0.000 0.255 461 N C -2.524 173.012 175.510 0.045 0.000 1.195 461 N CA -1.972 51.103 53.050 0.042 0.000 0.790 461 N CB 1.718 40.227 38.487 0.036 0.000 1.216 461 N HN -0.075 nan 8.380 nan 0.000 0.528 462 P HA 0.000 nan 4.420 nan 0.000 0.231 462 P C 0.385 177.698 177.300 0.023 0.000 1.158 462 P CA 0.751 63.872 63.100 0.035 0.000 0.763 462 P CB 0.456 32.178 31.700 0.036 0.000 0.805 463 E N -0.932 119.282 120.200 0.024 0.000 2.482 463 E HA 0.007 4.359 4.350 0.003 0.000 0.196 463 E C 1.414 178.025 176.600 0.019 0.000 1.047 463 E CA 0.394 56.805 56.400 0.017 0.000 0.869 463 E CB -0.818 28.893 29.700 0.017 0.000 0.836 463 E HN 0.270 nan 8.360 nan 0.000 0.520 464 L N -0.702 120.538 121.223 0.029 0.000 2.554 464 L HA 0.090 4.432 4.340 0.003 0.000 0.226 464 L C 2.100 178.992 176.870 0.035 0.000 1.137 464 L CA 0.382 55.246 54.840 0.040 0.000 0.863 464 L CB -0.188 41.908 42.059 0.062 0.000 0.985 464 L HN 0.138 nan 8.230 nan 0.000 0.451 465 A N -0.131 122.693 122.820 0.007 0.000 1.940 465 A HA -0.241 4.081 4.320 0.003 0.000 0.219 465 A C 2.320 179.891 177.584 -0.022 0.000 1.176 465 A CA 2.321 54.337 52.037 -0.035 0.000 0.631 465 A CB -0.873 18.090 19.000 -0.061 0.000 0.814 465 A HN 0.330 nan 8.150 nan 0.000 0.446 466 T N -0.003 114.547 114.554 -0.007 0.000 2.792 466 T HA -0.152 4.200 4.350 0.003 0.000 0.268 466 T C 1.229 175.934 174.700 0.008 0.000 1.059 466 T CA 1.717 63.816 62.100 -0.001 0.000 1.136 466 T CB -0.377 68.493 68.868 0.004 0.000 0.846 466 T HN 0.448 nan 8.240 nan 0.000 0.489 467 L N 0.202 121.437 121.223 0.020 0.000 2.766 467 L HA 0.282 4.623 4.340 0.003 0.000 0.242 467 L C -0.028 176.868 176.870 0.043 0.000 1.136 467 L CA -0.271 54.587 54.840 0.030 0.000 0.933 467 L CB 0.547 42.627 42.059 0.035 0.000 1.241 467 L HN -0.035 nan 8.230 nan 0.000 0.522 468 V N 2.779 122.719 119.914 0.043 0.000 2.455 468 V HA 0.191 4.312 4.120 0.003 0.000 0.273 468 V C -1.392 174.722 176.094 0.034 0.000 1.045 468 V CA -1.300 61.038 62.300 0.063 0.000 0.976 468 V CB 0.334 32.175 31.823 0.031 0.000 0.993 468 V HN 0.112 nan 8.190 nan 0.000 0.475 469 P HA 0.264 nan 4.420 nan 0.000 0.274 469 P C -2.734 174.580 177.300 0.023 0.000 1.260 469 P CA -1.491 61.626 63.100 0.029 0.000 0.793 469 P CB -0.374 31.346 31.700 0.033 0.000 1.048 470 P HA 0.118 nan 4.420 nan 0.000 0.264 470 P C 0.135 177.445 177.300 0.017 0.000 1.193 470 P CA 0.436 63.541 63.100 0.007 0.000 0.763 470 P CB 0.118 31.822 31.700 0.006 0.000 0.810 471 L N 1.939 123.168 121.223 0.010 0.000 2.766 471 L HA 0.144 4.486 4.340 0.003 0.000 0.242 471 L C 1.532 178.411 176.870 0.016 0.000 1.136 471 L CA 0.167 55.021 54.840 0.024 0.000 0.933 471 L CB -0.378 41.697 42.059 0.026 0.000 1.241 471 L HN 0.211 nan 8.230 nan 0.000 0.522 472 E N 1.170 121.373 120.200 0.005 0.000 2.085 472 E HA -0.205 4.146 4.350 0.003 0.000 0.194 472 E C 1.292 177.898 176.600 0.009 0.000 0.994 472 E CA 1.669 58.071 56.400 0.004 0.000 0.801 472 E CB -0.357 29.343 29.700 -0.001 0.000 0.743 472 E HN 0.540 nan 8.360 nan 0.000 0.453 473 N N 0.171 118.878 118.700 0.011 0.000 2.467 473 N HA 0.065 4.807 4.740 0.003 0.000 0.184 473 N C -0.146 175.373 175.510 0.015 0.000 1.106 473 N CA -0.261 52.795 53.050 0.011 0.000 0.892 473 N CB 0.098 38.590 38.487 0.009 0.000 0.969 473 N HN 0.036 nan 8.380 nan 0.000 0.454 474 L N 1.207 122.442 121.223 0.020 0.000 2.476 474 L HA 0.046 4.388 4.340 0.003 0.000 0.264 474 L C 0.448 177.331 176.870 0.022 0.000 1.224 474 L CA -0.107 54.748 54.840 0.024 0.000 0.821 474 L CB 0.262 42.342 42.059 0.035 0.000 1.101 474 L HN 0.216 nan 8.230 nan 0.000 0.488 475 D N 1.242 121.655 120.400 0.022 0.000 2.472 475 D HA 0.073 4.715 4.640 0.003 0.000 0.234 475 D C 0.571 176.887 176.300 0.026 0.000 1.088 475 D CA -0.449 53.564 54.000 0.022 0.000 0.882 475 D CB 1.303 42.113 40.800 0.017 0.000 1.037 475 D HN 0.605 nan 8.370 nan 0.000 0.520 476 E N 2.082 122.302 120.200 0.033 0.000 2.451 476 E HA -0.361 3.990 4.350 0.003 0.000 0.241 476 E C 0.949 177.569 176.600 0.033 0.000 1.139 476 E CA 1.746 58.170 56.400 0.039 0.000 1.034 476 E CB 0.001 29.724 29.700 0.038 0.000 0.867 476 E HN 0.422 nan 8.360 nan 0.000 0.459 477 N N -0.301 118.415 118.700 0.026 0.000 2.571 477 N HA -0.075 4.667 4.740 0.003 0.000 0.189 477 N C 0.991 176.512 175.510 0.019 0.000 1.154 477 N CA 0.714 53.778 53.050 0.023 0.000 0.907 477 N CB 0.215 38.713 38.487 0.019 0.000 0.977 477 N HN -0.006 nan 8.380 nan 0.000 0.449 478 K N -0.785 119.625 120.400 0.017 0.000 2.365 478 K HA 0.353 4.675 4.320 0.003 0.000 0.195 478 K C -0.310 176.294 176.600 0.007 0.000 1.079 478 K CA 0.214 56.508 56.287 0.011 0.000 0.979 478 K CB 0.816 33.322 32.500 0.010 0.000 0.929 478 K HN 0.026 nan 8.250 nan 0.000 0.523 479 L N 2.554 123.782 121.223 0.009 0.000 2.372 479 L HA 0.392 4.733 4.340 0.003 0.000 0.273 479 L C -2.470 174.403 176.870 0.005 0.000 0.989 479 L CA -2.129 52.711 54.840 -0.001 0.000 0.841 479 L CB 1.944 43.997 42.059 -0.010 0.000 1.225 479 L HN -0.106 nan 8.230 nan 0.000 0.414 480 P HA 0.013 nan 4.420 nan 0.000 0.263 480 P C 0.841 178.146 177.300 0.009 0.000 1.168 480 P CA 1.038 64.147 63.100 0.015 0.000 0.759 480 P CB 0.674 32.378 31.700 0.008 0.000 0.782 481 G N 1.860 110.689 108.800 0.048 0.000 2.304 481 G HA2 -0.356 3.606 3.960 0.003 0.000 0.252 481 G HA3 -0.356 3.606 3.960 0.003 0.000 0.252 481 G C 0.799 175.753 174.900 0.090 0.000 1.014 481 G CA 0.336 45.474 45.100 0.065 0.000 0.619 481 G HN 0.574 nan 8.290 nan 0.000 0.525 482 L N 2.060 123.326 121.223 0.072 0.000 2.127 482 L HA 0.244 4.586 4.340 0.003 0.000 0.211 482 L C 2.644 179.607 176.870 0.155 0.000 1.089 482 L CA 3.179 58.093 54.840 0.123 0.000 0.757 482 L CB -0.972 41.136 42.059 0.082 0.000 0.899 482 L HN 0.424 nan 8.230 nan 0.000 0.434 483 G N -0.730 108.138 108.800 0.115 0.000 2.404 483 G HA2 -0.236 3.726 3.960 0.003 0.000 0.215 483 G HA3 -0.236 3.726 3.960 0.003 0.000 0.215 483 G C 1.656 176.629 174.900 0.122 0.000 1.174 483 G CA 0.762 45.922 45.100 0.100 0.000 0.780 483 G HN 0.401 nan 8.290 nan 0.000 0.537 484 L N -0.728 120.585 121.223 0.151 0.000 2.042 484 L HA -0.054 4.287 4.340 0.003 0.000 0.210 484 L C 2.584 179.577 176.870 0.205 0.000 1.076 484 L CA 1.442 56.387 54.840 0.176 0.000 0.749 484 L CB -0.285 41.897 42.059 0.205 0.000 0.893 484 L HN 0.262 nan 8.230 nan 0.000 0.432 485 F N 0.646 120.628 119.950 0.054 0.000 2.075 485 F HA -0.225 4.303 4.527 0.002 0.000 0.297 485 F C 2.785 178.605 175.800 0.033 0.000 1.113 485 F CA 1.611 59.632 58.000 0.036 0.000 1.218 485 F CB -0.499 38.508 39.000 0.012 0.000 0.984 485 F HN -0.047 nan 8.300 nan 0.000 0.472 486 R N 0.493 121.005 120.500 0.021 0.000 2.094 486 R HA -0.265 4.077 4.340 0.003 0.000 0.239 486 R C 2.402 178.647 176.300 -0.092 0.000 1.137 486 R CA 2.138 58.187 56.100 -0.084 0.000 0.943 486 R CB -0.739 29.569 30.300 0.014 0.000 0.850 486 R HN 0.519 nan 8.270 nan 0.000 0.433 487 E N 0.356 120.551 120.200 -0.008 0.000 2.086 487 E HA -0.248 4.104 4.350 0.003 0.000 0.200 487 E C 2.092 178.681 176.600 -0.018 0.000 1.012 487 E CA 1.777 58.182 56.400 0.009 0.000 0.812 487 E CB -0.172 29.576 29.700 0.081 0.000 0.743 487 E HN 0.380 nan 8.360 nan 0.000 0.453 488 L N 0.175 121.388 121.223 -0.016 0.000 2.056 488 L HA -0.163 4.178 4.340 0.003 0.000 0.207 488 L C 2.623 179.410 176.870 -0.137 0.000 1.078 488 L CA 0.760 55.584 54.840 -0.028 0.000 0.749 488 L CB -0.394 41.672 42.059 0.011 0.000 0.901 488 L HN 0.081 nan 8.230 nan 0.000 0.433 489 V N 0.254 119.999 119.914 -0.282 0.000 2.287 489 V HA -0.308 3.814 4.120 0.003 0.000 0.248 489 V C 2.307 178.294 176.094 -0.177 0.000 1.053 489 V CA 2.015 64.132 62.300 -0.306 0.000 1.027 489 V CB -0.735 30.794 31.823 -0.491 0.000 0.646 489 V HN 0.483 nan 8.190 nan 0.000 0.447 490 N N 0.243 118.854 118.700 -0.148 0.000 2.043 490 N HA -0.160 4.582 4.740 0.003 0.000 0.193 490 N C 1.923 177.367 175.510 -0.110 0.000 1.037 490 N CA 2.140 55.127 53.050 -0.105 0.000 0.851 490 N CB -0.895 37.544 38.487 -0.081 0.000 1.027 490 N HN 0.480 nan 8.380 nan 0.000 0.422 491 T N 0.567 115.040 114.554 -0.135 0.000 2.759 491 T HA -0.111 4.241 4.350 0.003 0.000 0.269 491 T C 2.188 176.797 174.700 -0.152 0.000 1.042 491 T CA 1.002 62.980 62.100 -0.205 0.000 1.140 491 T CB -0.480 68.204 68.868 -0.306 0.000 0.864 491 T HN 0.341 nan 8.240 nan 0.000 0.455 492 C N 0.847 120.081 119.300 -0.109 0.000 2.440 492 C HA 0.132 4.594 4.460 0.003 0.000 0.278 492 C C 2.653 177.609 174.990 -0.057 0.000 1.295 492 C CA 0.204 59.180 59.018 -0.070 0.000 1.738 492 C CB -1.331 26.371 27.740 -0.063 0.000 1.987 492 C HN 0.522 nan 8.230 nan 0.000 0.492 493 L N 0.118 121.301 121.223 -0.068 0.000 2.156 493 L HA -0.071 4.271 4.340 0.003 0.000 0.208 493 L C 2.488 179.335 176.870 -0.039 0.000 1.095 493 L CA 1.094 55.904 54.840 -0.050 0.000 0.770 493 L CB -0.580 41.447 42.059 -0.054 0.000 0.914 493 L HN 0.204 nan 8.230 nan 0.000 0.439 494 S N -1.299 114.372 115.700 -0.049 0.000 2.603 494 S HA -0.041 4.431 4.470 0.003 0.000 0.229 494 S C 0.873 175.463 174.600 -0.017 0.000 0.972 494 S CA 0.645 58.824 58.200 -0.035 0.000 0.935 494 S CB -0.054 63.117 63.200 -0.048 0.000 0.769 494 S HN 0.362 nan 8.310 nan 0.000 0.536 495 Q N 1.057 120.849 119.800 -0.015 0.000 3.712 495 Q HA 0.185 4.527 4.340 0.003 0.000 0.242 495 Q C -2.874 173.131 176.000 0.009 0.000 0.837 495 Q CA -1.429 54.380 55.803 0.011 0.000 0.826 495 Q CB 1.351 30.113 28.738 0.041 0.000 1.529 495 Q HN 0.175 nan 8.270 nan 0.000 0.405 496 P HA 0.076 nan 4.420 nan 0.000 0.268 496 P C 0.720 178.026 177.300 0.010 0.000 1.205 496 P CA 1.266 64.367 63.100 0.002 0.000 0.771 496 P CB 1.055 32.755 31.700 -0.000 0.000 0.858 497 G N 1.355 110.162 108.800 0.011 0.000 2.175 497 G HA2 -0.226 3.735 3.960 0.003 0.000 0.244 497 G HA3 -0.226 3.735 3.960 0.003 0.000 0.244 497 G C 0.182 175.095 174.900 0.022 0.000 0.982 497 G CA -0.334 44.775 45.100 0.015 0.000 0.641 497 G HN 0.511 nan 8.290 nan 0.000 0.527 498 L N 2.080 123.320 121.223 0.028 0.000 2.628 498 L HA 0.214 4.556 4.340 0.003 0.000 0.292 498 L C 1.662 178.556 176.870 0.039 0.000 1.250 498 L CA 1.371 56.236 54.840 0.041 0.000 0.892 498 L CB 0.326 42.414 42.059 0.048 0.000 1.138 498 L HN 0.536 nan 8.230 nan 0.000 0.502 499 T N -1.205 113.375 114.554 0.044 0.000 2.927 499 T HA 0.165 4.517 4.350 0.003 0.000 0.281 499 T C 1.189 175.921 174.700 0.053 0.000 0.998 499 T CA -0.583 61.542 62.100 0.041 0.000 1.019 499 T CB 1.515 70.403 68.868 0.034 0.000 1.061 499 T HN 0.624 nan 8.240 nan 0.000 0.518 500 T N 1.807 116.390 114.554 0.048 0.000 2.653 500 T HA -0.107 4.245 4.350 0.003 0.000 0.268 500 T C 2.223 176.961 174.700 0.063 0.000 1.035 500 T CA 2.088 64.221 62.100 0.054 0.000 1.154 500 T CB -1.041 67.853 68.868 0.042 0.000 0.862 500 T HN 0.875 nan 8.240 nan 0.000 0.441 501 G N 0.391 109.222 108.800 0.051 0.000 2.402 501 G HA2 -0.190 3.772 3.960 0.003 0.000 0.216 501 G HA3 -0.190 3.772 3.960 0.003 0.000 0.216 501 G C 1.503 176.440 174.900 0.062 0.000 1.162 501 G CA 0.557 45.686 45.100 0.049 0.000 0.777 501 G HN 0.483 nan 8.290 nan 0.000 0.539 502 Q N -0.461 119.376 119.800 0.063 0.000 2.135 502 Q HA 0.043 4.385 4.340 0.003 0.000 0.204 502 Q C 2.503 178.595 176.000 0.153 0.000 0.981 502 Q CA 0.737 56.584 55.803 0.075 0.000 0.856 502 Q CB -0.247 28.531 28.738 0.067 0.000 0.902 502 Q HN 0.424 nan 8.270 nan 0.000 0.425 503 L N 0.546 121.871 121.223 0.170 0.000 2.046 503 L HA -0.168 4.174 4.340 0.003 0.000 0.208 503 L C 1.924 178.993 176.870 0.330 0.000 1.077 503 L CA 1.146 56.136 54.840 0.250 0.000 0.747 503 L CB -0.119 42.035 42.059 0.158 0.000 0.896 503 L HN 0.336 nan 8.230 nan 0.000 0.432 504 L N -0.797 120.558 121.223 0.220 0.000 2.465 504 L HA -0.127 4.214 4.340 0.003 0.000 0.224 504 L C 2.403 179.399 176.870 0.209 0.000 1.145 504 L CA 0.359 55.339 54.840 0.234 0.000 0.834 504 L CB -0.494 41.635 42.059 0.116 0.000 0.944 504 L HN 0.311 nan 8.230 nan 0.000 0.451 505 E N -0.079 120.189 120.200 0.114 0.000 2.118 505 E HA -0.201 4.151 4.350 0.003 0.000 0.195 505 E C 1.628 178.166 176.600 -0.103 0.000 0.992 505 E CA 0.989 57.373 56.400 -0.025 0.000 0.804 505 E CB -0.135 29.491 29.700 -0.124 0.000 0.741 505 E HN 0.639 nan 8.360 nan 0.000 0.458 506 H N -1.376 117.667 119.070 -0.044 0.000 2.568 506 H HA -0.071 4.487 4.556 0.003 0.000 0.275 506 H C 0.215 175.165 175.328 -0.631 0.000 1.028 506 H CA 0.662 56.529 56.048 -0.303 0.000 1.173 506 H CB -0.012 29.529 29.762 -0.369 0.000 1.335 506 H HN 0.260 nan 8.280 nan 0.000 0.614 507 Y N -0.211 120.133 120.300 0.072 0.000 2.738 507 Y HA 0.198 4.750 4.550 0.002 0.000 0.249 507 Y C 0.840 176.744 175.900 0.007 0.000 1.153 507 Y CA -0.615 57.508 58.100 0.038 0.000 1.165 507 Y CB 0.475 38.956 38.460 0.036 0.000 1.235 507 Y HN -0.080 nan 8.280 nan 0.000 0.559 508 R N 0.877 121.409 120.500 0.053 0.000 2.738 508 R HA 0.495 4.837 4.340 0.003 0.000 0.275 508 R C 0.696 177.003 176.300 0.013 0.000 1.121 508 R CA 0.606 56.719 56.100 0.023 0.000 1.207 508 R CB -0.121 30.171 30.300 -0.014 0.000 1.141 508 R HN 0.457 nan 8.270 nan 0.000 0.571 509 G N -0.383 108.421 108.800 0.006 0.000 2.733 509 G HA2 -0.254 3.708 3.960 0.003 0.000 0.686 509 G HA3 -0.254 3.708 3.960 0.003 0.000 0.686 509 G C 0.592 175.498 174.900 0.011 0.000 1.373 509 G CA -0.085 45.017 45.100 0.002 0.000 0.838 509 G HN 0.480 nan 8.290 nan 0.000 0.588 510 T N 0.525 115.083 114.554 0.006 0.000 2.821 510 T HA -0.096 4.256 4.350 0.003 0.000 0.267 510 T C 2.345 177.052 174.700 0.012 0.000 1.046 510 T CA 1.801 63.905 62.100 0.006 0.000 1.139 510 T CB -0.290 68.579 68.868 0.002 0.000 0.871 510 T HN 0.545 nan 8.240 nan 0.000 0.454 511 N N 1.499 120.208 118.700 0.014 0.000 2.289 511 N HA -0.051 4.691 4.740 0.003 0.000 0.184 511 N C 1.114 176.647 175.510 0.037 0.000 1.016 511 N CA 0.837 53.898 53.050 0.019 0.000 0.872 511 N CB -0.131 38.364 38.487 0.014 0.000 0.973 511 N HN 0.332 nan 8.380 nan 0.000 0.433 512 N N 0.523 119.255 118.700 0.053 0.000 2.280 512 N HA 0.146 4.888 4.740 0.003 0.000 0.192 512 N C 1.391 176.948 175.510 0.078 0.000 1.109 512 N CA -0.034 53.079 53.050 0.105 0.000 0.855 512 N CB 0.191 38.771 38.487 0.155 0.000 0.974 512 N HN 0.137 nan 8.380 nan 0.000 0.482 513 A N 1.197 124.037 122.820 0.034 0.000 1.865 513 A HA -0.071 4.251 4.320 0.003 0.000 0.217 513 A C 2.278 179.846 177.584 -0.026 0.000 1.191 513 A CA 1.939 53.980 52.037 0.006 0.000 0.623 513 A CB -0.880 18.119 19.000 -0.002 0.000 0.826 513 A HN 0.259 nan 8.150 nan 0.000 0.444 514 A N -1.585 121.218 122.820 -0.029 0.000 2.076 514 A HA -0.067 4.254 4.320 0.003 0.000 0.220 514 A C 2.223 179.743 177.584 -0.106 0.000 1.160 514 A CA 2.315 54.315 52.037 -0.062 0.000 0.653 514 A CB -0.899 18.076 19.000 -0.041 0.000 0.801 514 A HN 0.461 nan 8.150 nan 0.000 0.455 515 T N -0.626 113.886 114.554 -0.070 0.000 2.866 515 T HA -0.001 4.350 4.350 0.003 0.000 0.250 515 T C 1.782 176.360 174.700 -0.205 0.000 1.033 515 T CA 1.006 63.034 62.100 -0.121 0.000 1.145 515 T CB -0.309 68.561 68.868 0.003 0.000 0.866 515 T HN 0.292 nan 8.240 nan 0.000 0.434 516 L N 1.851 123.009 121.223 -0.109 0.000 2.089 516 L HA -0.120 4.222 4.340 0.003 0.000 0.213 516 L C 2.290 179.063 176.870 -0.162 0.000 1.079 516 L CA 1.857 56.629 54.840 -0.113 0.000 0.758 516 L CB -0.541 41.517 42.059 -0.001 0.000 0.891 516 L HN 0.232 nan 8.230 nan 0.000 0.433 517 E N -0.296 119.803 120.200 -0.169 0.000 2.006 517 E HA -0.239 4.113 4.350 0.003 0.000 0.192 517 E C 2.179 178.587 176.600 -0.321 0.000 0.993 517 E CA 1.505 57.791 56.400 -0.191 0.000 0.808 517 E CB -0.055 29.549 29.700 -0.159 0.000 0.764 517 E HN 0.544 nan 8.360 nan 0.000 0.449 518 K N 0.447 120.557 120.400 -0.484 0.000 2.152 518 K HA -0.132 4.190 4.320 0.003 0.000 0.206 518 K C 2.321 178.390 176.600 -0.885 0.000 1.048 518 K CA 0.892 56.604 56.287 -0.958 0.000 0.933 518 K CB -0.184 31.548 32.500 -1.280 0.000 0.721 518 K HN 0.180 nan 8.250 nan 0.000 0.447 519 L N 0.749 121.687 121.223 -0.475 0.000 2.131 519 L HA -0.114 4.228 4.340 0.003 0.000 0.210 519 L C 1.423 178.223 176.870 -0.117 0.000 1.092 519 L CA 0.540 55.247 54.840 -0.222 0.000 0.759 519 L CB -0.307 41.602 42.059 -0.250 0.000 0.903 519 L HN 0.039 nan 8.230 nan 0.000 0.435 523 D N 1.473 121.987 120.400 0.191 0.000 2.092 523 D HA -0.176 4.465 4.640 0.003 0.000 0.193 523 D C 1.300 177.650 176.300 0.082 0.000 0.994 523 D CA 2.526 56.590 54.000 0.107 0.000 0.828 523 D CB -0.125 40.713 40.800 0.064 0.000 0.963 523 D HN -0.018 nan 8.370 nan 0.000 0.450 524 D N 0.256 120.698 120.400 0.071 0.000 2.092 524 D HA -0.128 4.514 4.640 0.003 0.000 0.193 524 D C 2.329 178.662 176.300 0.055 0.000 0.994 524 D CA 0.575 54.605 54.000 0.050 0.000 0.828 524 D CB -0.499 40.323 40.800 0.036 0.000 0.963 524 D HN 0.380 nan 8.370 nan 0.000 0.450 525 I N 1.030 121.653 120.570 0.087 0.000 2.248 525 I HA -0.294 3.878 4.170 0.003 0.000 0.248 525 I C 2.356 178.495 176.117 0.037 0.000 1.107 525 I CA 1.125 62.466 61.300 0.069 0.000 1.373 525 I CB -0.179 37.885 38.000 0.108 0.000 1.055 525 I HN -0.047 nan 8.210 nan 0.000 0.418 526 A N 0.075 122.921 122.820 0.044 0.000 1.898 526 A HA -0.227 4.095 4.320 0.003 0.000 0.214 526 A C 1.997 179.593 177.584 0.019 0.000 1.183 526 A CA 1.760 53.810 52.037 0.020 0.000 0.622 526 A CB -0.557 18.458 19.000 0.026 0.000 0.824 526 A HN 0.367 nan 8.150 nan 0.000 0.444 527 D N -0.389 120.027 120.400 0.026 0.000 2.182 527 D HA -0.139 4.503 4.640 0.003 0.000 0.201 527 D C 1.907 178.214 176.300 0.012 0.000 0.986 527 D CA 1.461 55.473 54.000 0.020 0.000 0.847 527 D CB -0.062 40.751 40.800 0.021 0.000 0.942 527 D HN 0.454 nan 8.370 nan 0.000 0.467 528 K N -0.114 120.291 120.400 0.009 0.000 2.025 528 K HA -0.098 4.224 4.320 0.003 0.000 0.207 528 K C 2.070 178.669 176.600 -0.001 0.000 1.049 528 K CA 0.917 57.203 56.287 -0.002 0.000 0.933 528 K CB -0.191 32.306 32.500 -0.005 0.000 0.714 528 K HN 0.142 nan 8.250 nan 0.000 0.438 529 N N 1.738 120.439 118.700 0.001 0.000 2.149 529 N HA -0.201 4.541 4.740 0.003 0.000 0.188 529 N C 1.865 177.380 175.510 0.008 0.000 1.019 529 N CA 1.703 54.752 53.050 -0.001 0.000 0.857 529 N CB 0.013 38.494 38.487 -0.010 0.000 0.997 529 N HN 0.269 nan 8.380 nan 0.000 0.426 530 I N -0.856 119.720 120.570 0.011 0.000 2.716 530 I HA 0.181 4.353 4.170 0.003 0.000 0.259 530 I C 2.231 178.366 176.117 0.030 0.000 1.172 530 I CA 0.902 62.213 61.300 0.019 0.000 1.478 530 I CB -0.336 37.673 38.000 0.015 0.000 1.104 530 I HN 0.024 nan 8.210 nan 0.000 0.439 531 A N 0.779 123.614 122.820 0.025 0.000 1.933 531 A HA -0.228 4.094 4.320 0.003 0.000 0.218 531 A C 2.403 180.021 177.584 0.057 0.000 1.175 531 A CA 1.921 53.979 52.037 0.034 0.000 0.628 531 A CB -0.916 18.089 19.000 0.008 0.000 0.814 531 A HN 0.642 nan 8.150 nan 0.000 0.444 532 E N -0.533 119.687 120.200 0.034 0.000 2.085 532 E HA -0.266 4.086 4.350 0.003 0.000 0.194 532 E C 2.187 178.860 176.600 0.122 0.000 0.994 532 E CA 1.539 57.975 56.400 0.059 0.000 0.801 532 E CB -0.116 29.599 29.700 0.025 0.000 0.743 532 E HN 0.769 nan 8.360 nan 0.000 0.453 533 Q N -0.759 119.088 119.800 0.079 0.000 2.187 533 Q HA -0.075 4.267 4.340 0.003 0.000 0.199 533 Q C 2.088 178.134 176.000 0.077 0.000 0.957 533 Q CA 1.488 57.332 55.803 0.068 0.000 0.857 533 Q CB 0.240 29.001 28.738 0.038 0.000 0.929 533 Q HN 0.255 nan 8.270 nan 0.000 0.453 534 T N 0.676 115.282 114.554 0.086 0.000 2.737 534 T HA -0.154 4.197 4.350 0.003 0.000 0.265 534 T C 1.320 176.086 174.700 0.110 0.000 1.038 534 T CA 1.032 63.180 62.100 0.080 0.000 1.144 534 T CB -0.384 68.528 68.868 0.074 0.000 0.866 534 T HN 0.236 nan 8.240 nan 0.000 0.434 535 F N 2.115 122.061 119.950 -0.006 0.000 2.043 535 F HA -0.194 4.335 4.527 0.003 0.000 0.297 535 F C 2.565 178.359 175.800 -0.011 0.000 1.121 535 F CA 1.573 59.567 58.000 -0.010 0.000 1.199 535 F CB -0.928 38.065 39.000 -0.011 0.000 0.968 535 F HN 0.049 nan 8.300 nan 0.000 0.478 536 T N -0.694 113.914 114.554 0.090 0.000 2.849 536 T HA -0.217 4.135 4.350 0.003 0.000 0.270 536 T C 1.389 176.046 174.700 -0.072 0.000 1.066 536 T CA 1.708 63.794 62.100 -0.023 0.000 1.130 536 T CB -0.444 68.457 68.868 0.056 0.000 0.864 536 T HN 0.430 nan 8.240 nan 0.000 0.481 537 D N 0.157 120.542 120.400 -0.024 0.000 2.216 537 D HA 0.031 4.673 4.640 0.003 0.000 0.208 537 D C 2.269 178.591 176.300 0.036 0.000 0.960 537 D CA 0.705 54.719 54.000 0.024 0.000 0.861 537 D CB -0.080 40.752 40.800 0.052 0.000 0.985 537 D HN 0.134 nan 8.370 nan 0.000 0.493 538 S N -0.153 115.519 115.700 -0.047 0.000 2.368 538 S HA -0.081 4.391 4.470 0.003 0.000 0.225 538 S C 2.055 176.542 174.600 -0.189 0.000 1.030 538 S CA 0.587 58.734 58.200 -0.089 0.000 0.999 538 S CB -0.366 62.763 63.200 -0.118 0.000 0.844 538 S HN 0.308 nan 8.310 nan 0.000 0.459 539 L N 1.747 122.774 121.223 -0.326 0.000 2.021 539 L HA -0.226 4.115 4.340 0.003 0.000 0.215 539 L C 2.140 178.853 176.870 -0.261 0.000 1.074 539 L CA 1.173 55.800 54.840 -0.356 0.000 0.760 539 L CB -0.751 41.075 42.059 -0.388 0.000 0.889 539 L HN 0.293 nan 8.230 nan 0.000 0.433 540 N N -1.601 116.973 118.700 -0.211 0.000 2.223 540 N HA -0.086 4.656 4.740 0.003 0.000 0.185 540 N C 0.861 176.155 175.510 -0.361 0.000 1.016 540 N CA 0.913 53.806 53.050 -0.262 0.000 0.863 540 N CB -0.168 38.154 38.487 -0.275 0.000 0.983 540 N HN 0.406 nan 8.380 nan 0.000 0.429 544 D N 1.051 121.519 120.400 0.113 0.000 2.104 544 D HA -0.170 4.471 4.640 0.003 0.000 0.194 544 D C 2.322 178.665 176.300 0.071 0.000 0.994 544 D CA 2.349 56.406 54.000 0.095 0.000 0.830 544 D CB -0.259 40.600 40.800 0.099 0.000 0.959 544 D HN 0.316 nan 8.370 nan 0.000 0.452 545 S N 0.141 115.875 115.700 0.057 0.000 2.374 545 S HA -0.175 4.297 4.470 0.003 0.000 0.227 545 S C 2.162 176.794 174.600 0.053 0.000 1.037 545 S CA 0.869 59.096 58.200 0.044 0.000 1.024 545 S CB -0.682 62.538 63.200 0.034 0.000 0.861 545 S HN 0.276 nan 8.310 nan 0.000 0.456 546 L N 0.229 121.503 121.223 0.085 0.000 2.131 546 L HA 0.145 4.487 4.340 0.003 0.000 0.206 546 L C 2.568 179.466 176.870 0.046 0.000 1.087 546 L CA 0.719 55.600 54.840 0.068 0.000 0.767 546 L CB -0.432 41.681 42.059 0.091 0.000 0.917 546 L HN 0.316 nan 8.230 nan 0.000 0.441 547 L N -0.004 121.256 121.223 0.060 0.000 2.109 547 L HA -0.178 4.164 4.340 0.003 0.000 0.207 547 L C 2.451 179.334 176.870 0.021 0.000 1.086 547 L CA 1.237 56.098 54.840 0.034 0.000 0.760 547 L CB -0.406 41.680 42.059 0.044 0.000 0.910 547 L HN 0.359 nan 8.230 nan 0.000 0.437 548 E N 1.236 121.452 120.200 0.027 0.000 2.511 548 E HA -0.139 4.213 4.350 0.003 0.000 0.196 548 E C 1.613 178.220 176.600 0.011 0.000 1.066 548 E CA 0.473 56.882 56.400 0.015 0.000 0.871 548 E CB 0.168 29.877 29.700 0.015 0.000 0.863 548 E HN 0.521 nan 8.360 nan 0.000 0.520 549 L N -1.518 119.713 121.223 0.013 0.000 2.609 549 L HA 0.373 4.715 4.340 0.003 0.000 0.230 549 L C 2.169 179.042 176.870 0.005 0.000 1.087 549 L CA 0.361 55.207 54.840 0.009 0.000 0.874 549 L CB -0.388 41.676 42.059 0.010 0.000 1.114 549 L HN -0.082 nan 8.230 nan 0.000 0.488 550 R N 0.493 120.996 120.500 0.004 0.000 2.092 550 R HA -0.147 4.195 4.340 0.003 0.000 0.231 550 R C 2.316 178.618 176.300 0.002 0.000 1.119 550 R CA 1.805 57.905 56.100 0.000 0.000 0.970 550 R CB -0.383 29.915 30.300 -0.004 0.000 0.864 550 R HN 0.708 nan 8.270 nan 0.000 0.440 551 Q N 0.545 120.347 119.800 0.003 0.000 2.020 551 Q HA -0.231 4.111 4.340 0.003 0.000 0.202 551 Q C 1.609 177.613 176.000 0.006 0.000 0.982 551 Q CA 2.142 57.947 55.803 0.004 0.000 0.838 551 Q CB -0.051 28.686 28.738 -0.001 0.000 0.899 551 Q HN 0.530 nan 8.270 nan 0.000 0.423 552 E N 0.557 120.760 120.200 0.005 0.000 2.085 552 E HA -0.263 4.089 4.350 0.003 0.000 0.194 552 E C 1.927 178.531 176.600 0.006 0.000 0.994 552 E CA 1.537 57.941 56.400 0.006 0.000 0.801 552 E CB -0.116 29.587 29.700 0.005 0.000 0.743 552 E HN 0.526 nan 8.360 nan 0.000 0.453 553 E N 0.872 121.074 120.200 0.003 0.000 2.077 553 E HA -0.201 4.151 4.350 0.003 0.000 0.193 553 E C 2.050 178.651 176.600 0.003 0.000 0.989 553 E CA 0.824 57.224 56.400 0.000 0.000 0.800 553 E CB -0.043 29.655 29.700 -0.004 0.000 0.746 553 E HN 0.241 nan 8.360 nan 0.000 0.452 554 L N 0.563 121.790 121.223 0.007 0.000 2.109 554 L HA -0.120 4.222 4.340 0.003 0.000 0.207 554 L C 2.584 179.467 176.870 0.021 0.000 1.086 554 L CA 0.723 55.572 54.840 0.014 0.000 0.760 554 L CB -0.281 41.789 42.059 0.019 0.000 0.910 554 L HN 0.248 nan 8.230 nan 0.000 0.437 555 I N -0.016 120.565 120.570 0.019 0.000 2.142 555 I HA -0.309 3.863 4.170 0.003 0.000 0.240 555 I C 2.839 178.969 176.117 0.022 0.000 1.078 555 I CA 1.288 62.601 61.300 0.022 0.000 1.343 555 I CB -0.466 37.545 38.000 0.018 0.000 1.046 555 I HN 0.205 nan 8.210 nan 0.000 0.405 556 A N 0.506 123.336 122.820 0.017 0.000 1.917 556 A HA -0.250 4.071 4.320 0.003 0.000 0.219 556 A C 2.432 180.030 177.584 0.023 0.000 1.182 556 A CA 1.543 53.590 52.037 0.017 0.000 0.633 556 A CB -0.640 18.366 19.000 0.011 0.000 0.819 556 A HN 0.275 nan 8.150 nan 0.000 0.448 557 R N -0.528 119.983 120.500 0.018 0.000 2.105 557 R HA -0.158 4.184 4.340 0.003 0.000 0.239 557 R C 2.123 178.456 176.300 0.055 0.000 1.135 557 R CA 1.786 57.900 56.100 0.022 0.000 0.967 557 R CB -0.358 29.942 30.300 0.001 0.000 0.861 557 R HN 0.800 nan 8.270 nan 0.000 0.442 558 E N 0.077 120.305 120.200 0.047 0.000 2.152 558 E HA -0.113 4.238 4.350 0.003 0.000 0.192 558 E C 1.486 178.117 176.600 0.052 0.000 0.983 558 E CA 0.571 57.004 56.400 0.055 0.000 0.818 558 E CB 0.202 29.929 29.700 0.045 0.000 0.758 558 E HN 0.220 nan 8.360 nan 0.000 0.467 559 R N 0.095 120.620 120.500 0.042 0.000 2.313 559 R HA 0.003 4.345 4.340 0.003 0.000 0.199 559 R C 0.373 176.697 176.300 0.039 0.000 0.958 559 R CA 0.938 57.059 56.100 0.035 0.000 1.047 559 R CB 0.218 30.535 30.300 0.027 0.000 0.955 559 R HN 0.075 nan 8.270 nan 0.000 0.481 560 T N -3.027 111.563 114.554 0.060 0.000 3.422 560 T HA 0.190 4.542 4.350 0.003 0.000 0.327 560 T C -0.163 174.631 174.700 0.157 0.000 0.840 560 T CA -0.693 61.451 62.100 0.074 0.000 1.126 560 T CB 0.435 69.339 68.868 0.061 0.000 1.008 560 T HN 0.368 nan 8.240 nan 0.000 0.485 561 H N 1.622 120.695 119.070 0.006 0.000 4.500 561 H HA -0.175 4.383 4.556 0.003 0.000 0.104 561 H C 0.769 176.101 175.328 0.006 0.000 0.618 561 H CA 2.139 58.190 56.048 0.005 0.000 1.052 561 H CB -1.201 28.564 29.762 0.005 0.000 0.431 561 H HN 2.194 nan 8.280 nan 0.000 0.763 562 G N 1.166 110.069 108.800 0.171 0.000 2.828 562 G HA2 -0.051 3.911 3.960 0.003 0.000 0.463 562 G HA3 -0.051 3.911 3.960 0.003 0.000 0.463 562 G C -1.140 173.864 174.900 0.172 0.000 1.394 562 G CA 0.003 45.175 45.100 0.120 0.000 0.862 562 G HN 0.408 nan 8.290 nan 0.000 0.540 563 L N 0.451 121.737 121.223 0.104 0.000 2.341 563 L HA 0.765 5.107 4.340 0.003 0.000 0.267 563 L C 1.247 178.160 176.870 0.072 0.000 1.009 563 L CA 0.103 54.994 54.840 0.085 0.000 0.819 563 L CB 1.708 43.802 42.059 0.059 0.000 1.323 563 L HN 1.396 nan 8.230 nan 0.000 0.425 564 S N 1.034 116.771 115.700 0.062 0.000 2.626 564 S HA 0.214 4.685 4.470 0.003 0.000 0.257 564 S C 0.889 175.509 174.600 0.033 0.000 1.288 564 S CA -0.327 57.900 58.200 0.045 0.000 0.980 564 S CB 0.368 63.592 63.200 0.039 0.000 0.975 564 S HN 0.602 nan 8.310 nan 0.000 0.577 565 N N 0.919 119.633 118.700 0.023 0.000 2.106 565 N HA -0.089 4.653 4.740 0.003 0.000 0.188 565 N C 1.603 177.123 175.510 0.018 0.000 1.029 565 N CA 1.082 54.141 53.050 0.014 0.000 0.848 565 N CB -0.659 37.830 38.487 0.004 0.000 1.007 565 N HN 0.640 nan 8.380 nan 0.000 0.423 566 E N 1.579 121.790 120.200 0.019 0.000 2.077 566 E HA -0.133 4.219 4.350 0.003 0.000 0.193 566 E C 1.618 178.239 176.600 0.035 0.000 0.989 566 E CA 0.987 57.401 56.400 0.023 0.000 0.800 566 E CB -0.069 29.641 29.700 0.017 0.000 0.746 566 E HN 0.468 nan 8.360 nan 0.000 0.452 567 E N -0.236 119.984 120.200 0.033 0.000 2.150 567 E HA -0.125 4.227 4.350 0.003 0.000 0.193 567 E C 2.273 178.907 176.600 0.056 0.000 0.985 567 E CA 0.590 57.013 56.400 0.039 0.000 0.814 567 E CB -0.026 29.692 29.700 0.031 0.000 0.752 567 E HN 0.108 nan 8.360 nan 0.000 0.466 568 R N 0.415 120.949 120.500 0.056 0.000 2.081 568 R HA -0.092 4.250 4.340 0.003 0.000 0.235 568 R C 2.418 178.786 176.300 0.113 0.000 1.131 568 R CA 0.926 57.069 56.100 0.072 0.000 0.960 568 R CB -0.255 30.074 30.300 0.048 0.000 0.856 568 R HN 0.166 nan 8.270 nan 0.000 0.436 569 L N 0.615 121.894 121.223 0.094 0.000 2.046 569 L HA -0.221 4.121 4.340 0.003 0.000 0.208 569 L C 2.660 179.653 176.870 0.205 0.000 1.077 569 L CA 1.543 56.466 54.840 0.139 0.000 0.747 569 L CB -0.356 41.747 42.059 0.073 0.000 0.896 569 L HN 0.336 nan 8.230 nan 0.000 0.432 570 E N 0.447 120.722 120.200 0.125 0.000 2.051 570 E HA -0.272 4.080 4.350 0.003 0.000 0.192 570 E C 2.371 179.029 176.600 0.097 0.000 0.991 570 E CA 1.186 57.645 56.400 0.099 0.000 0.799 570 E CB -0.260 29.473 29.700 0.054 0.000 0.748 570 E HN 0.456 nan 8.360 nan 0.000 0.449 571 L N 0.107 121.388 121.223 0.097 0.000 2.051 571 L HA -0.205 4.137 4.340 0.003 0.000 0.214 571 L C 2.345 179.276 176.870 0.102 0.000 1.076 571 L CA 1.974 56.863 54.840 0.082 0.000 0.758 571 L CB -0.364 41.747 42.059 0.086 0.000 0.890 571 L HN 0.459 nan 8.230 nan 0.000 0.433 572 W N 0.538 121.841 121.300 0.005 0.000 2.355 572 W HA -0.217 4.445 4.660 0.003 0.000 0.309 572 W C 2.459 178.981 176.519 0.005 0.000 1.206 572 W CA 2.301 59.649 57.345 0.005 0.000 1.284 572 W CB -0.557 28.906 29.460 0.004 0.000 1.145 572 W HN 0.027 nan 8.180 nan 0.000 0.502 573 T N 1.756 116.331 114.554 0.035 0.000 2.665 573 T HA -0.281 4.071 4.350 0.003 0.000 0.268 573 T C 1.895 176.463 174.700 -0.221 0.000 1.035 573 T CA 2.121 64.126 62.100 -0.157 0.000 1.151 573 T CB -0.819 68.079 68.868 0.050 0.000 0.862 573 T HN 0.175 nan 8.240 nan 0.000 0.438 574 L N 1.009 122.164 121.223 -0.114 0.000 2.083 574 L HA -0.115 4.227 4.340 0.003 0.000 0.209 574 L C 2.596 179.381 176.870 -0.143 0.000 1.083 574 L CA 0.983 55.765 54.840 -0.096 0.000 0.752 574 L CB -0.675 41.360 42.059 -0.040 0.000 0.899 574 L HN 0.187 nan 8.230 nan 0.000 0.433 575 N N -0.482 118.103 118.700 -0.193 0.000 2.104 575 N HA -0.181 4.561 4.740 0.003 0.000 0.190 575 N C 1.910 177.256 175.510 -0.274 0.000 1.024 575 N CA 1.030 53.957 53.050 -0.205 0.000 0.853 575 N CB -0.243 38.132 38.487 -0.187 0.000 1.008 575 N HN 0.335 nan 8.380 nan 0.000 0.424 576 Q N 1.087 120.612 119.800 -0.459 0.000 2.020 576 Q HA -0.083 4.259 4.340 0.003 0.000 0.202 576 Q C 1.846 177.714 176.000 -0.221 0.000 0.982 576 Q CA 1.149 56.711 55.803 -0.402 0.000 0.838 576 Q CB -0.520 27.857 28.738 -0.601 0.000 0.899 576 Q HN 0.572 nan 8.270 nan 0.000 0.423 577 E N 0.064 120.148 120.200 -0.194 0.000 2.160 577 E HA -0.130 4.222 4.350 0.003 0.000 0.195 577 E C 0.648 177.217 176.600 -0.051 0.000 0.991 577 E CA 0.430 56.765 56.400 -0.108 0.000 0.810 577 E CB 0.116 29.763 29.700 -0.087 0.000 0.742 577 E HN 0.086 nan 8.360 nan 0.000 0.466 578 L N 0.471 121.663 121.223 -0.052 0.000 2.851 578 L HA 0.209 4.551 4.340 0.003 0.000 0.237 578 L C 0.222 177.085 176.870 -0.012 0.000 1.257 578 L CA -0.382 54.453 54.840 -0.008 0.000 1.061 578 L CB -0.905 41.145 42.059 -0.014 0.000 1.372 578 L HN -0.096 nan 8.230 nan 0.000 0.493 579 A N 0.573 123.381 122.820 -0.020 0.000 2.705 579 A HA -0.053 4.269 4.320 0.003 0.000 0.295 579 A C 0.926 178.504 177.584 -0.011 0.000 1.518 579 A CA 1.253 53.278 52.037 -0.021 0.000 1.127 579 A CB -0.785 18.207 19.000 -0.012 0.000 0.894 579 A HN 0.360 nan 8.150 nan 0.000 0.558 580 K N 0.000 120.389 120.400 -0.019 0.000 2.780 580 K HA 0.000 4.322 4.320 0.003 0.000 0.191 580 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 580 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 580 K HN 0.000 nan 8.250 nan 0.000 0.543