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 2fwe_1_A DATA FIRST_RESID 428 DATA SEQUENCE HLNFTQIKTV DELNQALVEA KGKPVMLDLY ADWCVACKEF EKYTFSDPQV DATA SEQUENCE QKALADTVLL QANVTANDAQ DVALLKHLNV LGLPTILFFD GQGQEHPQAR DATA SEQUENCE VTGFMDAETF SAHLRDRQPH HH 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 428 H HA 0.000 nan 4.556 nan 0.000 0.296 428 H C 0.000 175.315 175.328 -0.021 0.000 0.993 428 H CA 0.000 56.073 56.048 0.042 0.000 1.023 428 H CB 0.000 29.787 29.762 0.042 0.000 1.292 429 L N 1.661 122.900 121.223 0.027 0.000 2.473 429 L HA 0.158 4.504 4.340 0.010 0.000 0.268 429 L C 0.377 177.100 176.870 -0.245 0.000 1.215 429 L CA -0.172 54.517 54.840 -0.252 0.000 0.823 429 L CB 0.285 41.924 42.059 -0.700 0.000 1.099 429 L HN 0.592 nan 8.230 nan 0.000 0.483 430 N N 2.137 120.663 118.700 -0.289 0.000 2.719 430 N HA 0.252 4.998 4.740 0.010 0.000 0.243 430 N C -0.755 174.598 175.510 -0.261 0.000 1.104 430 N CA -0.018 52.923 53.050 -0.180 0.000 0.981 430 N CB 0.300 38.720 38.487 -0.112 0.000 1.290 430 N HN 0.253 nan 8.380 nan 0.000 0.513 431 F N 0.245 120.135 119.950 -0.100 0.000 2.371 431 F HA 0.218 4.751 4.527 0.010 0.000 0.329 431 F C 1.504 177.250 175.800 -0.089 0.000 1.107 431 F CA -0.144 57.788 58.000 -0.114 0.000 1.137 431 F CB 0.950 39.864 39.000 -0.143 0.000 1.214 431 F HN -0.007 nan 8.300 nan 0.000 0.536 432 T N 3.427 118.064 114.554 0.139 0.000 2.749 432 T HA 0.219 4.575 4.350 0.010 0.000 0.287 432 T C -0.302 174.419 174.700 0.035 0.000 0.970 432 T CA -0.763 61.367 62.100 0.051 0.000 0.980 432 T CB 0.650 69.526 68.868 0.013 0.000 0.924 432 T HN 0.249 nan 8.240 nan 0.000 0.456 433 Q N 2.719 122.521 119.800 0.004 0.000 2.314 433 Q HA 0.432 4.778 4.340 0.010 0.000 0.258 433 Q C 0.001 175.985 176.000 -0.027 0.000 0.954 433 Q CA -0.280 55.508 55.803 -0.025 0.000 0.890 433 Q CB 0.974 29.692 28.738 -0.033 0.000 1.210 433 Q HN 0.715 nan 8.270 nan 0.000 0.410 434 I N -1.617 118.932 120.570 -0.035 0.000 2.689 434 I HA 0.491 4.667 4.170 0.010 0.000 0.299 434 I C 0.334 176.435 176.117 -0.027 0.000 1.059 434 I CA -0.765 60.516 61.300 -0.032 0.000 1.055 434 I CB 1.964 39.941 38.000 -0.038 0.000 1.243 434 I HN 0.266 nan 8.210 nan 0.000 0.425 435 K N 1.955 122.341 120.400 -0.023 0.000 2.344 435 K HA 0.310 4.636 4.320 0.010 0.000 0.200 435 K C 0.524 177.115 176.600 -0.014 0.000 1.132 435 K CA 1.355 57.633 56.287 -0.015 0.000 0.935 435 K CB 0.341 32.834 32.500 -0.012 0.000 1.089 435 K HN 0.952 nan 8.250 nan 0.000 0.496 436 T N -2.893 111.646 114.554 -0.026 0.000 2.910 436 T HA 0.319 4.675 4.350 0.010 0.000 0.287 436 T C 1.165 175.831 174.700 -0.057 0.000 1.050 436 T CA -0.528 61.551 62.100 -0.035 0.000 1.011 436 T CB 1.318 70.162 68.868 -0.040 0.000 1.195 436 T HN -0.210 nan 8.240 nan 0.000 0.540 437 V N 1.153 121.009 119.914 -0.097 0.000 2.282 437 V HA -0.187 3.939 4.120 0.010 0.000 0.249 437 V C 2.444 178.444 176.094 -0.156 0.000 1.057 437 V CA 2.291 64.475 62.300 -0.194 0.000 1.032 437 V CB -0.881 30.723 31.823 -0.365 0.000 0.645 437 V HN 0.875 nan 8.190 nan 0.000 0.447 438 D N -0.289 120.041 120.400 -0.117 0.000 2.104 438 D HA -0.175 4.471 4.640 0.010 0.000 0.194 438 D C 2.249 178.506 176.300 -0.071 0.000 0.994 438 D CA 1.422 55.370 54.000 -0.087 0.000 0.830 438 D CB -0.218 40.544 40.800 -0.064 0.000 0.959 438 D HN 0.558 nan 8.370 nan 0.000 0.452 439 E N -0.187 119.976 120.200 -0.063 0.000 2.077 439 E HA -0.159 4.197 4.350 0.010 0.000 0.193 439 E C 2.068 178.628 176.600 -0.066 0.000 0.989 439 E CA 0.311 56.678 56.400 -0.055 0.000 0.800 439 E CB -0.077 29.597 29.700 -0.044 0.000 0.746 439 E HN 0.092 nan 8.360 nan 0.000 0.452 440 L N 1.531 122.712 121.223 -0.071 0.000 2.017 440 L HA -0.213 4.133 4.340 0.010 0.000 0.208 440 L C 1.436 178.236 176.870 -0.117 0.000 1.073 440 L CA 1.949 56.735 54.840 -0.090 0.000 0.745 440 L CB -0.551 41.473 42.059 -0.057 0.000 0.894 440 L HN 0.056 nan 8.230 nan 0.000 0.432 441 N N -1.211 117.433 118.700 -0.093 0.000 2.120 441 N HA -0.256 4.490 4.740 0.010 0.000 0.188 441 N C 1.824 177.287 175.510 -0.079 0.000 1.024 441 N CA 1.139 54.139 53.050 -0.083 0.000 0.852 441 N CB -0.156 38.294 38.487 -0.061 0.000 1.003 441 N HN 0.392 nan 8.380 nan 0.000 0.424 442 Q N 0.937 120.696 119.800 -0.069 0.000 2.167 442 Q HA 0.051 4.397 4.340 0.010 0.000 0.202 442 Q C 1.842 177.802 176.000 -0.066 0.000 0.970 442 Q CA 1.398 57.167 55.803 -0.057 0.000 0.855 442 Q CB -0.254 28.456 28.738 -0.046 0.000 0.911 442 Q HN 0.383 nan 8.270 nan 0.000 0.438 443 A N -0.099 122.672 122.820 -0.082 0.000 1.930 443 A HA -0.110 4.216 4.320 0.010 0.000 0.217 443 A C 2.040 179.557 177.584 -0.112 0.000 1.175 443 A CA 1.229 53.213 52.037 -0.089 0.000 0.627 443 A CB -0.669 18.275 19.000 -0.094 0.000 0.815 443 A HN 0.435 nan 8.150 nan 0.000 0.443 444 L N -0.666 120.462 121.223 -0.158 0.000 2.046 444 L HA -0.165 4.181 4.340 0.010 0.000 0.208 444 L C 2.531 179.345 176.870 -0.092 0.000 1.077 444 L CA 1.068 55.802 54.840 -0.177 0.000 0.747 444 L CB -0.702 41.207 42.059 -0.249 0.000 0.896 444 L HN 0.231 nan 8.230 nan 0.000 0.432 445 V N 0.151 120.023 119.914 -0.069 0.000 2.282 445 V HA -0.317 3.809 4.120 0.010 0.000 0.249 445 V C 2.347 178.422 176.094 -0.031 0.000 1.057 445 V CA 2.055 64.332 62.300 -0.039 0.000 1.032 445 V CB -0.483 31.321 31.823 -0.032 0.000 0.645 445 V HN 0.488 nan 8.190 nan 0.000 0.447 446 E N -0.133 120.044 120.200 -0.038 0.000 2.274 446 E HA -0.070 4.286 4.350 0.010 0.000 0.194 446 E C 2.049 178.633 176.600 -0.027 0.000 0.996 446 E CA 0.998 57.380 56.400 -0.030 0.000 0.840 446 E CB -0.225 29.455 29.700 -0.033 0.000 0.772 446 E HN 0.614 nan 8.360 nan 0.000 0.491 447 A N 1.295 124.093 122.820 -0.037 0.000 2.218 447 A HA -0.001 4.325 4.320 0.010 0.000 0.209 447 A C 1.039 178.623 177.584 -0.001 0.000 1.168 447 A CA -0.105 51.916 52.037 -0.026 0.000 0.804 447 A CB -0.067 18.905 19.000 -0.046 0.000 0.834 447 A HN -0.060 nan 8.150 nan 0.000 0.482 448 K N 0.476 120.877 120.400 0.002 0.000 2.477 448 K HA 0.221 4.547 4.320 0.010 0.000 0.275 448 K C 1.123 177.756 176.600 0.055 0.000 1.054 448 K CA 1.317 57.621 56.287 0.030 0.000 1.135 448 K CB -0.534 31.979 32.500 0.021 0.000 0.854 448 K HN 0.843 nan 8.250 nan 0.000 0.484 449 G N 3.251 112.113 108.800 0.103 0.000 2.253 449 G HA2 -0.214 3.752 3.960 0.010 0.000 0.209 449 G HA3 -0.214 3.752 3.960 0.010 0.000 0.209 449 G C -0.452 174.568 174.900 0.200 0.000 0.997 449 G CA 0.116 45.319 45.100 0.172 0.000 0.640 449 G HN 0.561 nan 8.290 nan 0.000 0.496 450 K N 1.309 121.777 120.400 0.114 0.000 2.385 450 K HA 0.582 4.908 4.320 0.010 0.000 0.248 450 K C -2.742 173.900 176.600 0.071 0.000 0.955 450 K CA -2.073 54.272 56.287 0.098 0.000 0.816 450 K CB 3.102 35.626 32.500 0.041 0.000 1.250 450 K HN 0.025 nan 8.250 nan 0.000 0.434 451 P HA 0.123 nan 4.420 nan 0.000 0.274 451 P C -0.731 176.590 177.300 0.034 0.000 1.237 451 P CA -0.377 62.733 63.100 0.017 0.000 0.793 451 P CB 0.807 32.409 31.700 -0.163 0.000 0.977 452 V N 2.480 122.470 119.914 0.126 0.000 2.823 452 V HA 0.512 4.638 4.120 0.010 0.000 0.312 452 V C 0.076 176.292 176.094 0.203 0.000 1.072 452 V CA -0.706 61.671 62.300 0.128 0.000 0.937 452 V CB 1.996 33.863 31.823 0.073 0.000 1.013 452 V HN 0.587 nan 8.190 nan 0.000 0.430 453 M N 4.729 124.384 119.600 0.092 0.000 2.253 453 M HA 0.654 5.140 4.480 0.010 0.000 0.314 453 M C -2.063 174.239 176.300 0.003 0.000 1.019 453 M CA -0.841 54.422 55.300 -0.062 0.000 0.932 453 M CB 1.607 34.168 32.600 -0.064 0.000 1.606 453 M HN 0.618 nan 8.290 nan 0.000 0.430 454 L N 5.378 126.588 121.223 -0.020 0.000 2.294 454 L HA 0.523 4.869 4.340 0.010 0.000 0.283 454 L C -1.297 175.525 176.870 -0.080 0.000 1.015 454 L CA 0.113 54.969 54.840 0.028 0.000 0.831 454 L CB 1.352 43.519 42.059 0.180 0.000 1.217 454 L HN 0.704 nan 8.230 nan 0.000 0.420 455 D N 4.343 124.665 120.400 -0.131 0.000 2.198 455 D HA 0.411 5.057 4.640 0.010 0.000 0.245 455 D C -0.981 175.212 176.300 -0.179 0.000 1.079 455 D CA -0.103 53.776 54.000 -0.201 0.000 0.854 455 D CB 0.895 41.456 40.800 -0.399 0.000 1.148 455 D HN 0.573 nan 8.370 nan 0.000 0.456 456 L N 4.358 125.519 121.223 -0.102 0.000 2.282 456 L HA 0.422 4.768 4.340 0.010 0.000 0.288 456 L C -0.866 175.978 176.870 -0.045 0.000 1.033 456 L CA -1.072 53.730 54.840 -0.063 0.000 0.807 456 L CB 0.848 42.886 42.059 -0.035 0.000 1.209 456 L HN 0.489 nan 8.230 nan 0.000 0.423 457 Y N 3.231 123.407 120.300 -0.206 0.000 2.512 457 Y HA 0.801 5.357 4.550 0.010 0.000 0.348 457 Y C -0.985 174.710 175.900 -0.340 0.000 0.990 457 Y CA -0.746 57.208 58.100 -0.243 0.000 1.033 457 Y CB 2.044 40.358 38.460 -0.244 0.000 1.259 457 Y HN 0.613 nan 8.280 nan 0.000 0.461 458 A N 3.620 125.596 122.820 -1.407 0.000 2.549 458 A HA 0.375 4.701 4.320 0.010 0.000 0.297 458 A C -0.407 176.126 177.584 -1.752 0.000 1.061 458 A CA -0.603 50.484 52.037 -1.583 0.000 0.690 458 A CB 1.073 18.829 19.000 -2.072 0.000 1.287 458 A HN 0.806 nan 8.150 nan 0.000 0.402 459 D N 0.999 120.728 120.400 -1.119 0.000 2.218 459 D HA -0.125 4.521 4.640 0.010 0.000 0.204 459 D C 1.295 177.390 176.300 -0.342 0.000 0.976 459 D CA 1.845 55.548 54.000 -0.494 0.000 0.853 459 D CB 0.070 40.805 40.800 -0.108 0.000 0.939 459 D HN 0.838 nan 8.370 nan 0.000 0.481 460 W N 0.091 121.288 121.300 -0.172 0.000 3.290 460 W HA 0.261 4.928 4.660 0.011 0.000 0.287 460 W C 0.285 176.742 176.519 -0.104 0.000 1.288 460 W CA -0.736 56.548 57.345 -0.102 0.000 1.725 460 W CB -1.058 28.358 29.460 -0.074 0.000 1.103 460 W HN -0.105 nan 8.180 nan 0.000 0.670 461 C N 3.512 122.661 119.300 -0.251 0.000 2.416 461 C HA 0.299 4.765 4.460 0.010 0.000 0.355 461 C C 1.958 176.919 174.990 -0.049 0.000 1.211 461 C CA -0.192 58.750 59.018 -0.126 0.000 1.699 461 C CB -0.430 27.065 27.740 -0.409 0.000 2.310 461 C HN 0.206 nan 8.230 nan 0.000 0.539 462 V N 5.983 125.922 119.914 0.042 0.000 2.287 462 V HA -0.190 3.936 4.120 0.010 0.000 0.248 462 V C 2.671 178.775 176.094 0.017 0.000 1.053 462 V CA 2.606 64.920 62.300 0.022 0.000 1.027 462 V CB -1.065 30.772 31.823 0.023 0.000 0.646 462 V HN 1.005 nan 8.190 nan 0.000 0.447 463 A N -1.301 121.549 122.820 0.049 0.000 2.067 463 A HA -0.221 4.105 4.320 0.010 0.000 0.219 463 A C 2.304 180.022 177.584 0.224 0.000 1.158 463 A CA 1.928 54.025 52.037 0.099 0.000 0.661 463 A CB -0.923 18.174 19.000 0.163 0.000 0.801 463 A HN 0.625 nan 8.150 nan 0.000 0.452 464 C N -0.177 119.220 119.300 0.163 0.000 2.453 464 C HA -0.045 4.421 4.460 0.010 0.000 0.277 464 C C 2.638 177.777 174.990 0.249 0.000 1.262 464 C CA 1.063 60.213 59.018 0.220 0.000 1.718 464 C CB -0.634 27.113 27.740 0.011 0.000 2.031 464 C HN 0.527 nan 8.230 nan 0.000 0.480 465 K N 1.347 121.833 120.400 0.143 0.000 2.097 465 K HA -0.120 4.206 4.320 0.010 0.000 0.206 465 K C 1.651 178.275 176.600 0.039 0.000 1.049 465 K CA 1.281 57.638 56.287 0.117 0.000 0.933 465 K CB -0.594 31.939 32.500 0.055 0.000 0.717 465 K HN 0.649 nan 8.250 nan 0.000 0.442 466 E N -0.026 120.180 120.200 0.009 0.000 2.110 466 E HA -0.127 4.229 4.350 0.010 0.000 0.193 466 E C 1.950 178.612 176.600 0.102 0.000 0.988 466 E CA 0.747 57.110 56.400 -0.062 0.000 0.804 466 E CB -0.270 29.250 29.700 -0.301 0.000 0.745 466 E HN 0.143 nan 8.360 nan 0.000 0.458 467 F N 1.846 121.847 119.950 0.085 0.000 2.091 467 F HA -0.219 4.314 4.527 0.010 0.000 0.299 467 F C 2.226 177.786 175.800 -0.400 0.000 1.103 467 F CA 1.616 59.420 58.000 -0.327 0.000 1.228 467 F CB -0.200 38.343 39.000 -0.762 0.000 0.984 467 F HN 0.011 nan 8.300 nan 0.000 0.477 468 E N -0.299 119.935 120.200 0.057 0.000 2.077 468 E HA -0.251 4.105 4.350 0.010 0.000 0.193 468 E C 2.148 178.757 176.600 0.015 0.000 0.989 468 E CA 1.321 57.807 56.400 0.143 0.000 0.800 468 E CB -0.210 29.607 29.700 0.194 0.000 0.746 468 E HN 0.350 nan 8.360 nan 0.000 0.452 469 K N 0.078 120.404 120.400 -0.123 0.000 2.025 469 K HA -0.145 4.181 4.320 0.010 0.000 0.207 469 K C 1.380 177.798 176.600 -0.303 0.000 1.049 469 K CA 1.331 57.423 56.287 -0.325 0.000 0.933 469 K CB 0.045 32.155 32.500 -0.651 0.000 0.714 469 K HN 0.096 nan 8.250 nan 0.000 0.438 470 Y N -0.564 119.751 120.300 0.024 0.000 2.507 470 Y HA 0.175 4.729 4.550 0.007 0.000 0.263 470 Y C 1.865 177.789 175.900 0.040 0.000 1.093 470 Y CA 0.424 58.554 58.100 0.050 0.000 1.285 470 Y CB 0.729 39.267 38.460 0.131 0.000 1.115 470 Y HN 0.071 nan 8.280 nan 0.000 0.533 471 T N -1.474 113.153 114.554 0.122 0.000 3.182 471 T HA 0.067 4.423 4.350 0.010 0.000 0.244 471 T C 1.174 175.985 174.700 0.185 0.000 0.981 471 T CA 0.179 62.311 62.100 0.052 0.000 1.182 471 T CB -0.354 68.383 68.868 -0.219 0.000 1.043 471 T HN -0.100 nan 8.240 nan 0.000 0.424 472 F N 3.191 123.220 119.950 0.132 0.000 2.408 472 F HA 0.049 4.581 4.527 0.009 0.000 0.300 472 F C 2.550 178.386 175.800 0.060 0.000 1.090 472 F CA 0.367 58.431 58.000 0.106 0.000 1.427 472 F CB -1.089 37.994 39.000 0.137 0.000 1.070 472 F HN 0.225 nan 8.300 nan 0.000 0.549 473 S N -2.183 113.635 115.700 0.197 0.000 2.575 473 S HA 0.005 4.481 4.470 0.010 0.000 0.215 473 S C 0.502 175.150 174.600 0.080 0.000 0.966 473 S CA -0.317 57.927 58.200 0.074 0.000 0.911 473 S CB -0.253 62.943 63.200 -0.006 0.000 0.780 473 S HN 0.191 nan 8.310 nan 0.000 0.514 474 D N 2.464 122.942 120.400 0.130 0.000 2.249 474 D HA 0.319 4.965 4.640 0.010 0.000 0.246 474 D C -1.908 174.458 176.300 0.111 0.000 1.114 474 D CA -2.236 51.833 54.000 0.116 0.000 0.854 474 D CB 1.844 42.725 40.800 0.136 0.000 1.132 474 D HN -0.082 nan 8.370 nan 0.000 0.461 475 P HA -0.205 nan 4.420 nan 0.000 0.217 475 P C 1.274 178.625 177.300 0.085 0.000 1.151 475 P CA 1.327 64.470 63.100 0.071 0.000 0.849 475 P CB 0.220 31.953 31.700 0.053 0.000 0.787 476 Q N -0.281 119.576 119.800 0.095 0.000 2.061 476 Q HA -0.157 4.189 4.340 0.010 0.000 0.204 476 Q C 1.860 177.939 176.000 0.131 0.000 0.984 476 Q CA 1.822 57.685 55.803 0.100 0.000 0.846 476 Q CB -0.508 28.289 28.738 0.098 0.000 0.902 476 Q HN 0.054 nan 8.270 nan 0.000 0.421 477 V N 1.057 121.080 119.914 0.183 0.000 2.358 477 V HA -0.266 3.860 4.120 0.010 0.000 0.246 477 V C 2.324 178.539 176.094 0.201 0.000 1.047 477 V CA 2.038 64.498 62.300 0.266 0.000 1.035 477 V CB -0.613 31.454 31.823 0.408 0.000 0.658 477 V HN 0.440 nan 8.190 nan 0.000 0.452 478 Q N -0.073 119.815 119.800 0.147 0.000 2.061 478 Q HA -0.255 4.091 4.340 0.010 0.000 0.204 478 Q C 2.331 178.366 176.000 0.059 0.000 0.984 478 Q CA 1.691 57.541 55.803 0.079 0.000 0.846 478 Q CB -0.249 28.524 28.738 0.059 0.000 0.902 478 Q HN 0.589 nan 8.270 nan 0.000 0.421 479 K N 0.326 120.767 120.400 0.068 0.000 2.097 479 K HA -0.058 4.268 4.320 0.010 0.000 0.205 479 K C 2.069 178.712 176.600 0.072 0.000 1.050 479 K CA 0.968 57.291 56.287 0.059 0.000 0.938 479 K CB -0.108 32.426 32.500 0.057 0.000 0.718 479 K HN 0.137 nan 8.250 nan 0.000 0.442 480 A N 1.076 123.948 122.820 0.088 0.000 1.972 480 A HA -0.090 4.236 4.320 0.010 0.000 0.219 480 A C 1.856 179.487 177.584 0.079 0.000 1.169 480 A CA 1.156 53.246 52.037 0.089 0.000 0.635 480 A CB -0.390 18.664 19.000 0.090 0.000 0.810 480 A HN 0.184 nan 8.150 nan 0.000 0.446 481 L N -0.869 120.397 121.223 0.072 0.000 2.591 481 L HA 0.084 4.430 4.340 0.010 0.000 0.228 481 L C 2.577 179.448 176.870 0.002 0.000 1.133 481 L CA 0.347 55.207 54.840 0.034 0.000 0.880 481 L CB -0.201 41.874 42.059 0.027 0.000 1.033 481 L HN 0.413 nan 8.230 nan 0.000 0.450 482 A N 0.730 123.566 122.820 0.026 0.000 2.019 482 A HA -0.190 4.136 4.320 0.010 0.000 0.219 482 A C 1.518 179.115 177.584 0.022 0.000 1.164 482 A CA 1.752 53.798 52.037 0.015 0.000 0.644 482 A CB -0.286 18.734 19.000 0.033 0.000 0.805 482 A HN 0.561 nan 8.150 nan 0.000 0.449 483 D N -1.477 118.954 120.400 0.052 0.000 2.424 483 D HA 0.106 4.752 4.640 0.010 0.000 0.220 483 D C -0.246 176.049 176.300 -0.009 0.000 1.150 483 D CA 0.086 54.125 54.000 0.064 0.000 0.831 483 D CB -0.550 40.355 40.800 0.174 0.000 0.981 483 D HN 0.079 nan 8.370 nan 0.000 0.500 484 T N 0.428 114.948 114.554 -0.057 0.000 2.824 484 T HA 0.355 4.710 4.350 0.010 0.000 0.280 484 T C 0.170 174.837 174.700 -0.055 0.000 0.995 484 T CA -0.585 61.464 62.100 -0.086 0.000 1.009 484 T CB 2.339 71.158 68.868 -0.081 0.000 0.955 484 T HN -0.127 nan 8.240 nan 0.000 0.452 485 V N 5.164 125.055 119.914 -0.038 0.000 2.521 485 V HA 0.220 4.346 4.120 0.010 0.000 0.286 485 V C 0.107 176.181 176.094 -0.033 0.000 1.034 485 V CA -0.256 62.022 62.300 -0.038 0.000 1.045 485 V CB 0.003 31.809 31.823 -0.028 0.000 0.974 485 V HN 0.647 nan 8.190 nan 0.000 0.480 486 L N 6.893 128.081 121.223 -0.060 0.000 2.287 486 L HA 0.599 4.945 4.340 0.010 0.000 0.287 486 L C -0.427 176.522 176.870 0.132 0.000 1.022 486 L CA -0.279 54.546 54.840 -0.026 0.000 0.814 486 L CB 1.129 42.974 42.059 -0.357 0.000 1.217 486 L HN 0.417 nan 8.230 nan 0.000 0.420 487 L N 3.323 124.664 121.223 0.198 0.000 2.333 487 L HA 0.645 4.991 4.340 0.010 0.000 0.269 487 L C -0.512 176.405 176.870 0.079 0.000 1.010 487 L CA -0.570 54.350 54.840 0.134 0.000 0.818 487 L CB 2.137 44.206 42.059 0.015 0.000 1.306 487 L HN 0.607 nan 8.230 nan 0.000 0.430 488 Q N 1.296 121.055 119.800 -0.067 0.000 2.315 488 Q HA 0.729 5.075 4.340 0.010 0.000 0.273 488 Q C -1.735 174.171 176.000 -0.157 0.000 1.053 488 Q CA -0.630 54.997 55.803 -0.293 0.000 0.817 488 Q CB 2.664 31.022 28.738 -0.634 0.000 1.326 488 Q HN 0.773 nan 8.270 nan 0.000 0.423 489 A N 3.231 125.976 122.820 -0.126 0.000 2.303 489 A HA 0.495 4.821 4.320 0.010 0.000 0.320 489 A C -1.000 176.562 177.584 -0.036 0.000 1.192 489 A CA -0.657 51.344 52.037 -0.059 0.000 0.821 489 A CB 0.834 19.818 19.000 -0.026 0.000 1.188 489 A HN 0.687 nan 8.150 nan 0.000 0.492 490 N N 2.352 121.048 118.700 -0.007 0.000 2.527 490 N HA 0.264 5.010 4.740 0.010 0.000 0.236 490 N C 0.059 175.574 175.510 0.008 0.000 0.999 490 N CA -0.312 52.773 53.050 0.057 0.000 0.935 490 N CB 1.144 39.683 38.487 0.087 0.000 1.132 490 N HN 0.585 nan 8.380 nan 0.000 0.511 491 V N 1.122 121.010 119.914 -0.044 0.000 3.170 491 V HA 0.199 4.325 4.120 0.010 0.000 0.354 491 V C 1.276 177.381 176.094 0.019 0.000 1.350 491 V CA -0.120 62.177 62.300 -0.005 0.000 1.244 491 V CB -0.844 30.988 31.823 0.014 0.000 1.222 491 V HN 0.448 nan 8.190 nan 0.000 0.478 492 T N 1.826 116.336 114.554 -0.074 0.000 2.685 492 T HA -0.213 4.143 4.350 0.010 0.000 0.268 492 T C 2.034 176.940 174.700 0.343 0.000 1.034 492 T CA 2.506 64.612 62.100 0.011 0.000 1.149 492 T CB -0.229 68.605 68.868 -0.057 0.000 0.860 492 T HN 0.830 nan 8.240 nan 0.000 0.449 493 A N 0.904 123.833 122.820 0.183 0.000 2.016 493 A HA 0.115 4.441 4.320 0.010 0.000 0.217 493 A C 1.272 178.945 177.584 0.147 0.000 1.162 493 A CA 1.062 53.193 52.037 0.157 0.000 0.662 493 A CB -0.549 18.506 19.000 0.091 0.000 0.812 493 A HN 0.549 nan 8.150 nan 0.000 0.450 494 N N 0.053 118.849 118.700 0.160 0.000 2.735 494 N HA -0.166 4.580 4.740 0.010 0.000 0.248 494 N C -0.644 174.909 175.510 0.071 0.000 1.083 494 N CA 1.040 54.164 53.050 0.124 0.000 0.703 494 N CB -1.500 37.057 38.487 0.116 0.000 1.005 494 N HN 0.782 nan 8.380 nan 0.000 0.550 495 D N -1.609 118.828 120.400 0.061 0.000 2.414 495 D HA 0.502 5.148 4.640 0.010 0.000 0.251 495 D C 1.521 177.842 176.300 0.034 0.000 1.252 495 D CA 0.046 54.071 54.000 0.041 0.000 0.999 495 D CB -0.026 40.795 40.800 0.035 0.000 1.093 495 D HN 0.118 nan 8.370 nan 0.000 0.515 496 A N -0.465 122.370 122.820 0.024 0.000 1.940 496 A HA -0.276 4.050 4.320 0.010 0.000 0.219 496 A C 2.094 179.690 177.584 0.021 0.000 1.176 496 A CA 1.845 53.895 52.037 0.021 0.000 0.631 496 A CB -0.915 18.093 19.000 0.014 0.000 0.814 496 A HN 0.665 nan 8.150 nan 0.000 0.446 497 Q N -0.636 119.175 119.800 0.018 0.000 2.083 497 Q HA -0.144 4.202 4.340 0.010 0.000 0.198 497 Q C 1.518 177.531 176.000 0.022 0.000 0.969 497 Q CA 1.230 57.041 55.803 0.013 0.000 0.838 497 Q CB -0.196 28.545 28.738 0.006 0.000 0.900 497 Q HN 0.604 nan 8.270 nan 0.000 0.436 498 D N 0.276 120.695 120.400 0.031 0.000 2.116 498 D HA -0.156 4.490 4.640 0.010 0.000 0.193 498 D C 1.990 178.320 176.300 0.050 0.000 0.998 498 D CA 1.148 55.173 54.000 0.042 0.000 0.836 498 D CB -0.268 40.566 40.800 0.056 0.000 0.951 498 D HN 0.055 nan 8.370 nan 0.000 0.449 499 V N 1.380 121.324 119.914 0.049 0.000 2.407 499 V HA -0.221 3.905 4.120 0.010 0.000 0.248 499 V C 2.515 178.640 176.094 0.052 0.000 1.055 499 V CA 1.727 64.057 62.300 0.051 0.000 1.049 499 V CB -0.747 31.101 31.823 0.042 0.000 0.662 499 V HN 0.194 nan 8.190 nan 0.000 0.455 500 A N -0.223 122.623 122.820 0.044 0.000 1.898 500 A HA -0.179 4.147 4.320 0.010 0.000 0.216 500 A C 2.150 179.779 177.584 0.076 0.000 1.181 500 A CA 2.008 54.073 52.037 0.047 0.000 0.620 500 A CB -0.530 18.483 19.000 0.023 0.000 0.819 500 A HN 0.449 nan 8.150 nan 0.000 0.442 501 L N 0.009 121.269 121.223 0.062 0.000 1.994 501 L HA -0.118 4.228 4.340 0.010 0.000 0.208 501 L C 2.323 179.268 176.870 0.126 0.000 1.071 501 L CA 1.772 56.667 54.840 0.091 0.000 0.745 501 L CB -0.614 41.480 42.059 0.058 0.000 0.892 501 L HN 0.412 nan 8.230 nan 0.000 0.431 502 L N -0.532 120.743 121.223 0.087 0.000 2.043 502 L HA -0.298 4.048 4.340 0.010 0.000 0.212 502 L C 2.650 179.565 176.870 0.074 0.000 1.075 502 L CA 1.821 56.706 54.840 0.076 0.000 0.752 502 L CB -0.775 41.323 42.059 0.066 0.000 0.891 502 L HN 0.307 nan 8.230 nan 0.000 0.432 503 K N -0.932 119.516 120.400 0.081 0.000 2.057 503 K HA -0.239 4.087 4.320 0.010 0.000 0.207 503 K C 2.128 178.777 176.600 0.082 0.000 1.049 503 K CA 1.716 58.046 56.287 0.071 0.000 0.931 503 K CB -0.381 32.161 32.500 0.070 0.000 0.714 503 K HN 0.336 nan 8.250 nan 0.000 0.440 504 H N 1.007 120.093 119.070 0.027 0.000 2.387 504 H HA -0.032 4.530 4.556 0.010 0.000 0.299 504 H C 1.522 176.873 175.328 0.037 0.000 1.090 504 H CA 1.407 57.473 56.048 0.030 0.000 1.332 504 H CB -0.042 29.737 29.762 0.029 0.000 1.386 504 H HN 0.044 nan 8.280 nan 0.000 0.516 505 L N -0.100 121.099 121.223 -0.041 0.000 2.591 505 L HA 0.038 4.384 4.340 0.010 0.000 0.228 505 L C 0.669 177.506 176.870 -0.056 0.000 1.133 505 L CA 0.364 55.155 54.840 -0.082 0.000 0.880 505 L CB -0.265 41.820 42.059 0.043 0.000 1.033 505 L HN 0.381 nan 8.230 nan 0.000 0.450 506 N N 0.613 119.293 118.700 -0.032 0.000 2.725 506 N HA -0.173 4.573 4.740 0.010 0.000 0.251 506 N C -0.689 174.824 175.510 0.004 0.000 1.031 506 N CA 0.242 53.284 53.050 -0.013 0.000 0.720 506 N CB -1.098 37.371 38.487 -0.029 0.000 0.930 506 N HN 0.019 nan 8.380 nan 0.000 0.543 507 V N 1.583 121.509 119.914 0.020 0.000 2.546 507 V HA 0.227 4.353 4.120 0.010 0.000 0.284 507 V C 1.651 177.767 176.094 0.036 0.000 1.050 507 V CA -0.345 61.972 62.300 0.029 0.000 0.981 507 V CB 1.613 33.458 31.823 0.036 0.000 0.990 507 V HN 0.313 nan 8.190 nan 0.000 0.474 508 L N 3.530 124.776 121.223 0.039 0.000 2.638 508 L HA 0.555 4.901 4.340 0.010 0.000 0.232 508 L C 0.887 177.789 176.870 0.055 0.000 1.099 508 L CA 0.523 55.388 54.840 0.042 0.000 0.883 508 L CB 0.487 42.567 42.059 0.036 0.000 1.136 508 L HN 0.841 nan 8.230 nan 0.000 0.492 509 G N -0.079 108.759 108.800 0.063 0.000 2.356 509 G HA2 0.469 4.435 3.960 0.010 0.000 0.294 509 G HA3 0.469 4.435 3.960 0.010 0.000 0.294 509 G C -1.857 173.090 174.900 0.079 0.000 1.423 509 G CA -0.693 44.457 45.100 0.083 0.000 0.806 509 G HN -0.138 nan 8.290 nan 0.000 0.527 510 L N 1.247 122.528 121.223 0.097 0.000 2.334 510 L HA 0.606 4.952 4.340 0.010 0.000 0.273 510 L C -1.787 175.136 176.870 0.089 0.000 1.013 510 L CA -1.858 53.018 54.840 0.061 0.000 0.816 510 L CB 2.274 44.328 42.059 -0.009 0.000 1.278 510 L HN 0.412 nan 8.230 nan 0.000 0.431 511 P HA 0.276 nan 4.420 nan 0.000 0.276 511 P C -0.974 176.364 177.300 0.063 0.000 1.244 511 P CA -0.238 62.906 63.100 0.074 0.000 0.801 511 P CB 1.422 33.219 31.700 0.162 0.000 1.006 512 T N 1.889 116.452 114.554 0.014 0.000 2.921 512 T HA 0.554 4.910 4.350 0.010 0.000 0.297 512 T C -0.201 174.478 174.700 -0.035 0.000 1.013 512 T CA -0.349 61.759 62.100 0.014 0.000 0.990 512 T CB 0.709 69.590 68.868 0.021 0.000 1.023 512 T HN 0.243 nan 8.240 nan 0.000 0.447 513 I N 3.767 124.319 120.570 -0.030 0.000 2.418 513 I HA 0.447 4.623 4.170 0.010 0.000 0.287 513 I C -1.108 174.904 176.117 -0.175 0.000 1.008 513 I CA -0.928 60.303 61.300 -0.115 0.000 1.104 513 I CB 1.589 39.549 38.000 -0.066 0.000 1.264 513 I HN 0.293 nan 8.210 nan 0.000 0.438 514 L N 6.106 127.159 121.223 -0.285 0.000 2.334 514 L HA 0.577 4.923 4.340 0.010 0.000 0.272 514 L C -0.860 175.666 176.870 -0.572 0.000 1.020 514 L CA -0.162 54.495 54.840 -0.305 0.000 0.812 514 L CB 1.099 43.002 42.059 -0.260 0.000 1.264 514 L HN 0.283 nan 8.230 nan 0.000 0.439 515 F N 1.385 121.226 119.950 -0.181 0.000 2.529 515 F HA 0.624 5.157 4.527 0.009 0.000 0.320 515 F C -0.636 175.037 175.800 -0.213 0.000 1.118 515 F CA -0.412 57.550 58.000 -0.063 0.000 0.915 515 F CB 1.436 40.436 39.000 -0.000 0.000 1.161 515 F HN 0.085 nan 8.300 nan 0.000 0.445 516 F N 1.352 121.414 119.950 0.187 0.000 2.520 516 F HA 0.388 4.921 4.527 0.009 0.000 0.322 516 F C 0.087 175.978 175.800 0.152 0.000 1.103 516 F CA -1.250 56.826 58.000 0.126 0.000 0.926 516 F CB 1.237 40.267 39.000 0.049 0.000 1.154 516 F HN 0.438 nan 8.300 nan 0.000 0.453 517 D N 0.458 121.067 120.400 0.348 0.000 2.447 517 D HA 0.255 4.901 4.640 0.010 0.000 0.265 517 D C 1.391 177.805 176.300 0.189 0.000 1.250 517 D CA -0.533 53.621 54.000 0.257 0.000 1.046 517 D CB 0.185 41.169 40.800 0.308 0.000 1.095 517 D HN 0.613 nan 8.370 nan 0.000 0.555 518 G N -1.589 107.298 108.800 0.145 0.000 2.776 518 G HA2 -0.146 3.820 3.960 0.010 0.000 0.209 518 G HA3 -0.146 3.820 3.960 0.010 0.000 0.209 518 G C 0.816 175.784 174.900 0.114 0.000 1.145 518 G CA 0.142 45.321 45.100 0.132 0.000 0.791 518 G HN 0.303 nan 8.290 nan 0.000 0.530 519 Q N -0.340 119.527 119.800 0.111 0.000 2.319 519 Q HA 0.195 4.541 4.340 0.010 0.000 0.202 519 Q C 1.678 177.730 176.000 0.086 0.000 0.896 519 Q CA 0.523 56.378 55.803 0.087 0.000 0.942 519 Q CB 0.760 29.544 28.738 0.076 0.000 1.083 519 Q HN 0.496 nan 8.270 nan 0.000 0.510 520 G N 1.442 110.311 108.800 0.116 0.000 2.176 520 G HA2 -0.290 3.676 3.960 0.010 0.000 0.253 520 G HA3 -0.290 3.676 3.960 0.010 0.000 0.253 520 G C 0.177 175.202 174.900 0.208 0.000 0.979 520 G CA 0.323 45.492 45.100 0.116 0.000 0.641 520 G HN 0.345 nan 8.290 nan 0.000 0.530 521 Q N 1.064 120.954 119.800 0.150 0.000 2.279 521 Q HA 0.558 4.904 4.340 0.010 0.000 0.256 521 Q C 0.319 176.258 176.000 -0.102 0.000 0.937 521 Q CA -0.361 55.457 55.803 0.025 0.000 0.933 521 Q CB 0.653 29.336 28.738 -0.091 0.000 1.189 521 Q HN 0.419 nan 8.270 nan 0.000 0.417 522 E N 3.000 123.105 120.200 -0.158 0.000 2.354 522 E HA 0.045 4.401 4.350 0.010 0.000 0.269 522 E C -0.884 175.394 176.600 -0.537 0.000 1.036 522 E CA -0.222 55.898 56.400 -0.466 0.000 0.876 522 E CB 0.507 29.834 29.700 -0.621 0.000 1.009 522 E HN 0.672 nan 8.360 nan 0.000 0.416 523 H N 5.122 124.118 119.070 -0.124 0.000 2.725 523 H HA 0.182 4.744 4.556 0.010 0.000 0.283 523 H C -1.849 173.452 175.328 -0.044 0.000 1.110 523 H CA -1.939 54.074 56.048 -0.058 0.000 1.289 523 H CB 1.385 31.124 29.762 -0.038 0.000 1.400 523 H HN 0.378 nan 8.280 nan 0.000 0.493 524 P HA -0.213 nan 4.420 nan 0.000 0.216 524 P C 1.877 179.215 177.300 0.064 0.000 1.150 524 P CA 1.131 64.239 63.100 0.013 0.000 0.837 524 P CB 0.366 32.062 31.700 -0.007 0.000 0.786 525 Q N -0.152 119.690 119.800 0.071 0.000 2.364 525 Q HA -0.106 4.240 4.340 0.010 0.000 0.209 525 Q C 1.644 177.708 176.000 0.107 0.000 0.977 525 Q CA 2.006 57.852 55.803 0.071 0.000 0.885 525 Q CB -1.138 27.625 28.738 0.042 0.000 0.941 525 Q HN 0.185 nan 8.270 nan 0.000 0.464 526 A N 1.023 123.916 122.820 0.123 0.000 2.208 526 A HA 0.068 4.394 4.320 0.010 0.000 0.209 526 A C 0.838 178.699 177.584 0.462 0.000 1.161 526 A CA -0.300 51.834 52.037 0.163 0.000 0.782 526 A CB -0.201 18.806 19.000 0.012 0.000 0.816 526 A HN 0.232 nan 8.150 nan 0.000 0.477 527 R N -0.110 120.574 120.500 0.306 0.000 2.585 527 R HA 0.259 4.605 4.340 0.010 0.000 0.275 527 R C -0.935 175.507 176.300 0.237 0.000 1.018 527 R CA 0.094 56.354 56.100 0.268 0.000 1.072 527 R CB 0.514 30.887 30.300 0.122 0.000 0.953 527 R HN 0.122 nan 8.270 nan 0.000 0.419 528 V N 2.806 122.861 119.914 0.235 0.000 2.398 528 V HA 0.194 4.320 4.120 0.010 0.000 0.286 528 V C 0.834 177.004 176.094 0.126 0.000 1.026 528 V CA -0.257 62.124 62.300 0.135 0.000 0.868 528 V CB 1.634 33.580 31.823 0.205 0.000 0.982 528 V HN 1.012 nan 8.190 nan 0.000 0.443 529 T N 0.011 114.635 114.554 0.117 0.000 3.231 529 T HA 0.540 4.896 4.350 0.010 0.000 0.292 529 T C 0.317 175.099 174.700 0.137 0.000 1.001 529 T CA 0.237 62.404 62.100 0.112 0.000 0.920 529 T CB 0.392 69.311 68.868 0.084 0.000 1.140 529 T HN 0.952 nan 8.240 nan 0.000 0.525 530 G N 0.710 109.619 108.800 0.181 0.000 2.682 530 G HA2 0.541 4.507 3.960 0.010 0.000 0.290 530 G HA3 0.541 4.507 3.960 0.010 0.000 0.290 530 G C -1.490 173.565 174.900 0.259 0.000 1.425 530 G CA -1.089 44.128 45.100 0.195 0.000 0.807 530 G HN 0.227 nan 8.290 nan 0.000 0.482 531 F N 0.714 120.669 119.950 0.009 0.000 2.563 531 F HA 0.613 5.144 4.527 0.008 0.000 0.363 531 F C 0.335 175.966 175.800 -0.283 0.000 1.123 531 F CA 0.192 57.988 58.000 -0.341 0.000 1.307 531 F CB 0.456 39.255 39.000 -0.335 0.000 1.115 531 F HN 0.202 nan 8.300 nan 0.000 0.592 532 M N 5.763 124.385 119.600 -1.630 0.000 2.327 532 M HA 0.204 4.690 4.480 0.010 0.000 0.298 532 M C -0.957 174.459 176.300 -1.474 0.000 1.065 532 M CA -1.111 53.572 55.300 -1.027 0.000 0.916 532 M CB 1.928 34.416 32.600 -0.188 0.000 1.630 532 M HN 0.645 nan 8.290 nan 0.000 0.442 533 D N 2.092 121.986 120.400 -0.845 0.000 2.384 533 D HA 0.289 4.935 4.640 0.010 0.000 0.244 533 D C 0.949 177.173 176.300 -0.127 0.000 1.251 533 D CA -0.320 53.447 54.000 -0.388 0.000 0.961 533 D CB 0.617 41.364 40.800 -0.089 0.000 1.116 533 D HN 0.617 nan 8.370 nan 0.000 0.484 534 A N -0.363 122.464 122.820 0.012 0.000 1.933 534 A HA -0.217 4.109 4.320 0.010 0.000 0.218 534 A C 2.015 179.685 177.584 0.142 0.000 1.175 534 A CA 1.909 54.023 52.037 0.127 0.000 0.628 534 A CB -1.004 18.076 19.000 0.134 0.000 0.814 534 A HN 0.812 nan 8.150 nan 0.000 0.444 535 E N -0.673 119.575 120.200 0.080 0.000 2.106 535 E HA -0.148 4.208 4.350 0.010 0.000 0.192 535 E C 1.827 178.472 176.600 0.074 0.000 0.984 535 E CA 1.589 58.032 56.400 0.071 0.000 0.806 535 E CB -0.228 29.497 29.700 0.042 0.000 0.750 535 E HN 0.489 nan 8.360 nan 0.000 0.458 536 T N 0.504 115.095 114.554 0.061 0.000 2.777 536 T HA -0.124 4.232 4.350 0.010 0.000 0.266 536 T C 1.332 176.117 174.700 0.142 0.000 1.040 536 T CA 1.189 63.326 62.100 0.063 0.000 1.141 536 T CB -0.420 68.451 68.868 0.005 0.000 0.868 536 T HN 0.219 nan 8.240 nan 0.000 0.444 537 F N 1.935 121.899 119.950 0.022 0.000 2.186 537 F HA -0.069 4.463 4.527 0.008 0.000 0.299 537 F C 2.579 178.472 175.800 0.156 0.000 1.090 537 F CA 0.862 58.935 58.000 0.122 0.000 1.307 537 F CB -0.506 38.602 39.000 0.179 0.000 1.019 537 F HN 0.029 nan 8.300 nan 0.000 0.489 538 S N 0.174 115.969 115.700 0.160 0.000 2.368 538 S HA -0.181 4.295 4.470 0.010 0.000 0.225 538 S C 2.323 176.909 174.600 -0.023 0.000 1.030 538 S CA 1.104 59.338 58.200 0.057 0.000 0.999 538 S CB -0.805 62.457 63.200 0.103 0.000 0.844 538 S HN 0.500 nan 8.310 nan 0.000 0.459 539 A N 0.723 123.549 122.820 0.009 0.000 1.933 539 A HA -0.157 4.169 4.320 0.010 0.000 0.218 539 A C 1.848 179.396 177.584 -0.060 0.000 1.175 539 A CA 2.000 54.029 52.037 -0.014 0.000 0.628 539 A CB -0.931 18.077 19.000 0.014 0.000 0.814 539 A HN 0.626 nan 8.150 nan 0.000 0.444 540 H N -0.106 118.862 119.070 -0.170 0.000 2.387 540 H HA 0.003 4.564 4.556 0.009 0.000 0.299 540 H C 1.742 176.827 175.328 -0.404 0.000 1.090 540 H CA 1.842 57.733 56.048 -0.262 0.000 1.332 540 H CB -0.198 29.415 29.762 -0.249 0.000 1.386 540 H HN 0.383 nan 8.280 nan 0.000 0.516 541 L N -0.291 120.691 121.223 -0.403 0.000 2.046 541 L HA -0.163 4.183 4.340 0.010 0.000 0.208 541 L C 2.733 179.429 176.870 -0.292 0.000 1.077 541 L CA 1.574 56.158 54.840 -0.427 0.000 0.747 541 L CB -0.424 41.463 42.059 -0.287 0.000 0.896 541 L HN 0.247 nan 8.230 nan 0.000 0.432 542 R N 0.544 120.930 120.500 -0.191 0.000 2.127 542 R HA -0.204 4.142 4.340 0.010 0.000 0.238 542 R C 1.227 177.431 176.300 -0.160 0.000 1.134 542 R CA 1.886 57.913 56.100 -0.122 0.000 0.975 542 R CB -0.113 30.141 30.300 -0.076 0.000 0.865 542 R HN 0.304 nan 8.270 nan 0.000 0.447 543 D N -0.307 119.950 120.400 -0.239 0.000 2.336 543 D HA 0.026 4.672 4.640 0.010 0.000 0.229 543 D C -0.060 176.053 176.300 -0.312 0.000 1.061 543 D CA 0.146 53.996 54.000 -0.249 0.000 0.875 543 D CB 0.256 40.900 40.800 -0.260 0.000 0.904 543 D HN 0.113 nan 8.370 nan 0.000 0.525 544 R N 0.975 121.265 120.500 -0.351 0.000 2.738 544 R HA 0.080 4.426 4.340 0.010 0.000 0.268 544 R C 0.506 176.674 176.300 -0.221 0.000 1.062 544 R CA -0.310 55.587 56.100 -0.337 0.000 1.158 544 R CB 0.386 30.494 30.300 -0.321 0.000 1.046 544 R HN 0.216 nan 8.270 nan 0.000 0.493 545 Q N 2.854 122.507 119.800 -0.246 0.000 2.304 545 Q HA -0.004 4.342 4.340 0.010 0.000 0.315 545 Q C -1.987 173.960 176.000 -0.087 0.000 1.075 545 Q CA -1.009 54.671 55.803 -0.205 0.000 0.988 545 Q CB 0.382 28.928 28.738 -0.319 0.000 1.146 545 Q HN 0.207 nan 8.270 nan 0.000 0.383 546 P HA -0.125 nan 4.420 nan 0.000 0.264 546 P C -0.721 176.582 177.300 0.006 0.000 1.179 546 P CA 0.664 63.743 63.100 -0.034 0.000 0.763 546 P CB 0.239 31.911 31.700 -0.046 0.000 0.806 547 H N -0.050 118.955 119.070 -0.109 0.000 2.885 547 H HA 0.222 4.783 4.556 0.009 0.000 0.254 547 H C -0.512 174.732 175.328 -0.141 0.000 1.185 547 H CA -0.309 55.663 56.048 -0.128 0.000 1.029 547 H CB -0.272 29.405 29.762 -0.143 0.000 1.743 547 H HN 0.458 nan 8.280 nan 0.000 0.632 548 H N 0.646 119.583 119.070 -0.222 0.000 2.483 548 H HA 0.333 4.894 4.556 0.009 0.000 0.338 548 H C 0.276 175.617 175.328 0.022 0.000 1.152 548 H CA -0.328 55.664 56.048 -0.093 0.000 1.264 548 H CB 1.310 30.975 29.762 -0.161 0.000 1.510 548 H HN 0.288 nan 8.280 nan 0.000 0.530 549 H N 0.000 119.136 119.070 0.110 0.000 2.539 549 H HA 0.000 4.562 4.556 0.010 0.000 0.296 549 H CA 0.000 56.084 56.048 0.061 0.000 1.023 549 H CB 0.000 29.794 29.762 0.053 0.000 1.292 549 H HN 0.000 nan 8.280 nan 0.000 0.496