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 1vrs_1_E DATA FIRST_RESID 426 DATA SEQUENCE QTHLNFTQIK TVDELNQALV EAKGKPVMLD LYADWCVASK EFEKYTFSDP DATA SEQUENCE QVQKALADTV LLQANVTAND AQDVALLKHL NVLGLPTILF FDGQGQEHPQ DATA SEQUENCE ARVTGFMDAE TFSAHLRD 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 426 Q HA 0.000 nan 4.340 nan 0.000 0.214 426 Q C 0.000 176.014 176.000 0.023 0.000 1.003 426 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 426 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 427 T N 1.023 115.590 114.554 0.022 0.000 3.082 427 T HA 0.209 4.559 4.350 0.000 0.000 0.235 427 T C -0.331 174.298 174.700 -0.118 0.000 0.991 427 T CA 0.580 62.641 62.100 -0.065 0.000 1.220 427 T CB -0.230 68.564 68.868 -0.124 0.000 0.909 427 T HN 0.610 nan 8.240 nan 0.000 0.424 428 H N 0.665 119.757 119.070 0.037 0.000 2.582 428 H HA 0.464 5.020 4.556 0.000 0.000 0.345 428 H C 0.047 175.369 175.328 -0.011 0.000 1.104 428 H CA -0.383 55.690 56.048 0.041 0.000 1.390 428 H CB 0.358 30.142 29.762 0.036 0.000 1.461 428 H HN 0.146 nan 8.280 nan 0.000 0.551 429 L N 1.496 122.737 121.223 0.030 0.000 2.475 429 L HA 0.090 4.430 4.340 0.000 0.000 0.253 429 L C 1.062 177.821 176.870 -0.184 0.000 1.198 429 L CA -0.090 54.623 54.840 -0.212 0.000 0.814 429 L CB 0.326 41.992 42.059 -0.654 0.000 1.134 429 L HN 0.724 nan 8.230 nan 0.000 0.478 430 N N 0.731 119.287 118.700 -0.239 0.000 3.034 430 N HA 0.195 4.935 4.740 0.000 0.000 0.265 430 N C -0.905 174.504 175.510 -0.168 0.000 1.166 430 N CA -0.445 52.528 53.050 -0.129 0.000 1.081 430 N CB 0.209 38.645 38.487 -0.086 0.000 1.378 430 N HN 0.224 nan 8.380 nan 0.000 0.520 431 F N 0.578 120.482 119.950 -0.078 0.000 2.410 431 F HA 0.168 4.695 4.527 -0.000 0.000 0.334 431 F C 1.190 176.957 175.800 -0.055 0.000 1.134 431 F CA 0.019 57.966 58.000 -0.089 0.000 1.227 431 F CB 1.297 40.217 39.000 -0.134 0.000 1.194 431 F HN 0.076 nan 8.300 nan 0.000 0.571 432 T N 3.670 118.342 114.554 0.197 0.000 2.893 432 T HA 0.172 4.522 4.350 0.000 0.000 0.324 432 T C -0.399 174.354 174.700 0.088 0.000 1.082 432 T CA -0.785 61.375 62.100 0.100 0.000 0.983 432 T CB 0.355 69.263 68.868 0.065 0.000 1.005 432 T HN 0.271 nan 8.240 nan 0.000 0.475 433 Q N 2.891 122.728 119.800 0.061 0.000 2.304 433 Q HA 0.242 4.582 4.340 0.000 0.000 0.301 433 Q C 0.275 176.290 176.000 0.025 0.000 1.063 433 Q CA 0.424 56.246 55.803 0.033 0.000 0.947 433 Q CB 0.576 29.329 28.738 0.025 0.000 1.201 433 Q HN 0.809 nan 8.270 nan 0.000 0.389 434 I N -1.904 118.676 120.570 0.017 0.000 2.769 434 I HA 0.494 4.664 4.170 0.000 0.000 0.298 434 I C 0.081 176.202 176.117 0.006 0.000 1.128 434 I CA -0.906 60.401 61.300 0.012 0.000 1.031 434 I CB 2.263 40.273 38.000 0.017 0.000 1.235 434 I HN 0.318 nan 8.210 nan 0.000 0.423 435 K N 2.047 122.449 120.400 0.003 0.000 2.462 435 K HA 0.286 4.606 4.320 0.000 0.000 0.201 435 K C 0.445 177.047 176.600 0.002 0.000 1.268 435 K CA 1.170 57.457 56.287 -0.000 0.000 0.933 435 K CB 0.549 33.047 32.500 -0.003 0.000 1.162 435 K HN 0.928 nan 8.250 nan 0.000 0.527 436 T N -2.911 111.643 114.554 0.000 0.000 2.927 436 T HA 0.313 4.663 4.350 0.000 0.000 0.286 436 T C 1.107 175.805 174.700 -0.003 0.000 1.040 436 T CA -0.561 61.537 62.100 -0.004 0.000 1.010 436 T CB 1.327 70.186 68.868 -0.016 0.000 1.177 436 T HN -0.221 nan 8.240 nan 0.000 0.546 437 V N 0.941 120.841 119.914 -0.023 0.000 2.407 437 V HA -0.126 3.994 4.120 0.000 0.000 0.248 437 V C 2.435 178.488 176.094 -0.069 0.000 1.055 437 V CA 1.936 64.204 62.300 -0.054 0.000 1.049 437 V CB -0.778 30.913 31.823 -0.220 0.000 0.662 437 V HN 0.872 nan 8.190 nan 0.000 0.455 438 D N -0.005 120.355 120.400 -0.066 0.000 2.084 438 D HA -0.160 4.480 4.640 0.000 0.000 0.196 438 D C 2.207 178.484 176.300 -0.039 0.000 0.985 438 D CA 1.352 55.318 54.000 -0.057 0.000 0.826 438 D CB -0.086 40.685 40.800 -0.048 0.000 0.978 438 D HN 0.540 nan 8.370 nan 0.000 0.456 439 E N 0.295 120.479 120.200 -0.027 0.000 2.171 439 E HA -0.202 4.148 4.350 0.000 0.000 0.197 439 E C 2.060 178.647 176.600 -0.021 0.000 0.997 439 E CA 0.393 56.782 56.400 -0.018 0.000 0.810 439 E CB -0.038 29.657 29.700 -0.009 0.000 0.738 439 E HN 0.112 nan 8.360 nan 0.000 0.467 440 L N 1.691 122.901 121.223 -0.021 0.000 1.988 440 L HA -0.187 4.153 4.340 0.000 0.000 0.207 440 L C 1.621 178.445 176.870 -0.076 0.000 1.071 440 L CA 1.785 56.605 54.840 -0.034 0.000 0.744 440 L CB -0.516 41.542 42.059 -0.002 0.000 0.893 440 L HN 0.043 nan 8.230 nan 0.000 0.433 441 N N -0.493 118.166 118.700 -0.069 0.000 2.104 441 N HA -0.206 4.534 4.740 0.000 0.000 0.190 441 N C 1.742 177.211 175.510 -0.068 0.000 1.024 441 N CA 1.364 54.365 53.050 -0.082 0.000 0.853 441 N CB -0.365 38.083 38.487 -0.064 0.000 1.008 441 N HN 0.476 nan 8.380 nan 0.000 0.424 442 Q N 1.118 120.888 119.800 -0.049 0.000 2.030 442 Q HA 0.006 4.346 4.340 0.000 0.000 0.204 442 Q C 2.211 178.190 176.000 -0.035 0.000 0.986 442 Q CA 1.434 57.215 55.803 -0.036 0.000 0.843 442 Q CB -0.888 27.834 28.738 -0.027 0.000 0.904 442 Q HN 0.413 nan 8.270 nan 0.000 0.420 443 A N 0.429 123.229 122.820 -0.033 0.000 2.024 443 A HA -0.156 4.164 4.320 0.000 0.000 0.220 443 A C 2.114 179.675 177.584 -0.038 0.000 1.164 443 A CA 1.122 53.145 52.037 -0.024 0.000 0.643 443 A CB -0.469 18.525 19.000 -0.011 0.000 0.806 443 A HN 0.259 nan 8.150 nan 0.000 0.451 444 L N -0.153 121.024 121.223 -0.076 0.000 2.027 444 L HA -0.133 4.207 4.340 0.000 0.000 0.206 444 L C 2.843 179.677 176.870 -0.060 0.000 1.074 444 L CA 2.086 56.863 54.840 -0.105 0.000 0.745 444 L CB -0.764 41.179 42.059 -0.192 0.000 0.898 444 L HN 0.426 nan 8.230 nan 0.000 0.433 445 V N -3.246 116.638 119.914 -0.049 0.000 2.358 445 V HA -0.213 3.907 4.120 0.000 0.000 0.246 445 V C 2.084 178.168 176.094 -0.017 0.000 1.047 445 V CA 1.520 63.802 62.300 -0.030 0.000 1.035 445 V CB -0.950 30.857 31.823 -0.027 0.000 0.658 445 V HN 0.488 nan 8.190 nan 0.000 0.452 446 E N 1.175 121.366 120.200 -0.016 0.000 2.160 446 E HA -0.140 4.210 4.350 0.000 0.000 0.195 446 E C 2.369 178.969 176.600 0.000 0.000 0.991 446 E CA 1.297 57.693 56.400 -0.007 0.000 0.810 446 E CB -0.404 29.293 29.700 -0.006 0.000 0.742 446 E HN 0.758 nan 8.360 nan 0.000 0.466 447 A N 1.435 124.255 122.820 0.000 0.000 1.978 447 A HA -0.196 4.124 4.320 0.000 0.000 0.220 447 A C 1.084 178.678 177.584 0.016 0.000 1.170 447 A CA 0.984 53.030 52.037 0.015 0.000 0.636 447 A CB -0.381 18.631 19.000 0.021 0.000 0.810 447 A HN 0.232 nan 8.150 nan 0.000 0.448 448 K N -1.899 118.506 120.400 0.008 0.000 4.856 448 K HA -0.175 4.145 4.320 0.000 0.000 0.306 448 K C 0.761 177.372 176.600 0.019 0.000 0.895 448 K CA 0.502 56.795 56.287 0.009 0.000 0.963 448 K CB -1.747 30.758 32.500 0.008 0.000 1.737 448 K HN 1.723 nan 8.250 nan 0.000 0.424 449 G N 1.044 109.858 108.800 0.023 0.000 2.196 449 G HA2 -0.383 3.577 3.960 0.000 0.000 0.268 449 G HA3 -0.383 3.577 3.960 0.000 0.000 0.268 449 G C 0.141 175.071 174.900 0.049 0.000 0.975 449 G CA 1.146 46.267 45.100 0.035 0.000 0.648 449 G HN 0.538 nan 8.290 nan 0.000 0.538 450 K N 0.655 121.085 120.400 0.051 0.000 2.102 450 K HA 0.490 4.810 4.320 0.000 0.000 0.244 450 K C -2.436 174.223 176.600 0.098 0.000 1.021 450 K CA -1.744 54.581 56.287 0.063 0.000 0.913 450 K CB 0.640 33.171 32.500 0.051 0.000 1.062 450 K HN 0.028 nan 8.250 nan 0.000 0.485 451 P HA 0.087 nan 4.420 nan 0.000 0.280 451 P C -1.269 176.146 177.300 0.193 0.000 1.244 451 P CA -0.545 62.655 63.100 0.166 0.000 0.784 451 P CB 0.927 32.706 31.700 0.132 0.000 0.913 452 V N 0.525 120.607 119.914 0.280 0.000 2.789 452 V HA 0.726 4.846 4.120 0.000 0.000 0.311 452 V C -0.612 175.702 176.094 0.367 0.000 1.073 452 V CA -0.990 61.485 62.300 0.293 0.000 0.921 452 V CB 2.178 34.164 31.823 0.272 0.000 1.009 452 V HN 0.527 nan 8.190 nan 0.000 0.426 453 M N 4.829 124.591 119.600 0.270 0.000 2.253 453 M HA 0.716 5.196 4.480 0.000 0.000 0.314 453 M C -2.219 174.143 176.300 0.103 0.000 1.019 453 M CA -0.873 54.495 55.300 0.114 0.000 0.932 453 M CB 1.893 34.611 32.600 0.196 0.000 1.606 453 M HN 0.830 nan 8.290 nan 0.000 0.430 454 L N 5.054 126.270 121.223 -0.012 0.000 2.305 454 L HA 0.548 4.888 4.340 0.000 0.000 0.284 454 L C -1.391 175.427 176.870 -0.087 0.000 1.013 454 L CA 0.220 55.088 54.840 0.047 0.000 0.819 454 L CB 1.561 43.728 42.059 0.180 0.000 1.227 454 L HN 0.769 nan 8.230 nan 0.000 0.417 455 D N 4.428 124.768 120.400 -0.099 0.000 2.349 455 D HA 0.462 5.102 4.640 0.000 0.000 0.232 455 D C -1.273 174.920 176.300 -0.178 0.000 1.071 455 D CA -0.188 53.698 54.000 -0.189 0.000 0.832 455 D CB 0.801 41.393 40.800 -0.346 0.000 1.086 455 D HN 0.466 nan 8.370 nan 0.000 0.504 456 L N 4.852 126.001 121.223 -0.124 0.000 2.275 456 L HA 0.463 4.803 4.340 0.000 0.000 0.288 456 L C -0.503 176.338 176.870 -0.049 0.000 1.046 456 L CA -0.839 53.953 54.840 -0.081 0.000 0.805 456 L CB 0.555 42.568 42.059 -0.076 0.000 1.193 456 L HN 0.451 nan 8.230 nan 0.000 0.426 457 Y N 2.392 122.551 120.300 -0.236 0.000 2.644 457 Y HA 0.950 5.500 4.550 -0.000 0.000 0.338 457 Y C -1.241 174.460 175.900 -0.332 0.000 1.119 457 Y CA -1.553 56.389 58.100 -0.263 0.000 1.060 457 Y CB 1.775 40.099 38.460 -0.227 0.000 1.294 457 Y HN 0.624 nan 8.280 nan 0.000 0.472 458 A N 1.808 124.113 122.820 -0.858 0.000 2.520 458 A HA 0.409 4.729 4.320 0.000 0.000 0.298 458 A C -0.335 176.752 177.584 -0.828 0.000 1.051 458 A CA -0.549 50.783 52.037 -1.174 0.000 0.690 458 A CB 0.996 18.951 19.000 -1.741 0.000 1.281 458 A HN 0.871 nan 8.150 nan 0.000 0.402 459 D N 1.485 121.518 120.400 -0.612 0.000 2.123 459 D HA -0.165 4.475 4.640 0.000 0.000 0.196 459 D C 1.585 177.810 176.300 -0.126 0.000 0.992 459 D CA 2.056 55.941 54.000 -0.192 0.000 0.833 459 D CB -0.013 40.762 40.800 -0.042 0.000 0.954 459 D HN 0.879 nan 8.370 nan 0.000 0.455 460 W N 0.946 122.238 121.300 -0.014 0.000 2.465 460 W HA 0.021 4.681 4.660 0.000 0.000 0.268 460 W C 0.968 177.495 176.519 0.014 0.000 1.242 460 W CA -0.370 56.974 57.345 -0.002 0.000 1.248 460 W CB -1.437 28.014 29.460 -0.016 0.000 1.118 460 W HN -0.067 nan 8.180 nan 0.000 0.587 461 C N 3.402 122.610 119.300 -0.153 0.000 2.520 461 C HA 0.276 4.736 4.460 0.000 0.000 0.369 461 C C 2.054 177.053 174.990 0.015 0.000 1.244 461 C CA -0.341 58.653 59.018 -0.039 0.000 1.677 461 C CB -0.486 27.096 27.740 -0.262 0.000 2.324 461 C HN 0.168 nan 8.230 nan 0.000 0.557 462 V N 5.980 125.936 119.914 0.070 0.000 2.407 462 V HA -0.186 3.934 4.120 0.000 0.000 0.248 462 V C 2.527 178.649 176.094 0.046 0.000 1.055 462 V CA 2.502 64.832 62.300 0.050 0.000 1.049 462 V CB -0.885 30.965 31.823 0.045 0.000 0.662 462 V HN 1.017 nan 8.190 nan 0.000 0.455 463 A N -1.110 121.753 122.820 0.071 0.000 1.933 463 A HA -0.225 4.095 4.320 0.000 0.000 0.218 463 A C 2.536 180.247 177.584 0.211 0.000 1.175 463 A CA 2.121 54.234 52.037 0.126 0.000 0.628 463 A CB -0.681 18.417 19.000 0.163 0.000 0.814 463 A HN 0.473 nan 8.150 nan 0.000 0.444 464 S N -0.698 115.081 115.700 0.131 0.000 2.368 464 S HA -0.147 4.323 4.470 0.000 0.000 0.225 464 S C 2.043 176.737 174.600 0.156 0.000 1.030 464 S CA 1.681 59.962 58.200 0.133 0.000 0.999 464 S CB -0.255 62.962 63.200 0.028 0.000 0.844 464 S HN 0.613 nan 8.310 nan 0.000 0.459 465 K N 0.494 120.952 120.400 0.097 0.000 2.097 465 K HA -0.035 4.285 4.320 0.000 0.000 0.205 465 K C 2.151 178.756 176.600 0.008 0.000 1.050 465 K CA 1.301 57.616 56.287 0.048 0.000 0.938 465 K CB -0.151 32.360 32.500 0.018 0.000 0.718 465 K HN 0.479 nan 8.250 nan 0.000 0.442 466 E N 0.033 120.257 120.200 0.040 0.000 2.110 466 E HA -0.191 4.159 4.350 0.000 0.000 0.193 466 E C 1.792 178.537 176.600 0.241 0.000 0.988 466 E CA 0.991 57.407 56.400 0.028 0.000 0.804 466 E CB -0.117 29.472 29.700 -0.186 0.000 0.745 466 E HN 0.173 nan 8.360 nan 0.000 0.458 467 F N 1.786 121.852 119.950 0.194 0.000 2.134 467 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 467 F C 2.409 178.079 175.800 -0.215 0.000 1.097 467 F CA 1.655 59.627 58.000 -0.047 0.000 1.264 467 F CB -0.021 38.833 39.000 -0.244 0.000 1.001 467 F HN -0.023 nan 8.300 nan 0.000 0.479 468 E N 0.093 120.401 120.200 0.180 0.000 2.072 468 E HA -0.260 4.090 4.350 0.000 0.000 0.191 468 E C 2.301 178.887 176.600 -0.024 0.000 0.985 468 E CA 1.262 57.765 56.400 0.172 0.000 0.801 468 E CB -0.212 29.534 29.700 0.077 0.000 0.750 468 E HN 0.365 nan 8.360 nan 0.000 0.452 469 K N -0.875 119.407 120.400 -0.196 0.000 2.103 469 K HA -0.119 4.201 4.320 0.000 0.000 0.204 469 K C 1.154 177.506 176.600 -0.413 0.000 1.052 469 K CA 1.132 57.157 56.287 -0.436 0.000 0.945 469 K CB 0.091 32.107 32.500 -0.806 0.000 0.722 469 K HN 0.189 nan 8.250 nan 0.000 0.443 470 Y N -0.914 119.397 120.300 0.018 0.000 2.430 470 Y HA 0.195 4.745 4.550 -0.000 0.000 0.248 470 Y C 1.749 177.623 175.900 -0.044 0.000 1.108 470 Y CA 0.117 58.226 58.100 0.014 0.000 1.264 470 Y CB 0.767 39.266 38.460 0.065 0.000 1.172 470 Y HN -0.005 nan 8.280 nan 0.000 0.520 471 T N -1.401 113.135 114.554 -0.030 0.000 3.182 471 T HA 0.066 4.416 4.350 0.000 0.000 0.244 471 T C 1.135 175.822 174.700 -0.022 0.000 0.981 471 T CA 0.223 62.197 62.100 -0.210 0.000 1.182 471 T CB -0.382 67.992 68.868 -0.822 0.000 1.043 471 T HN -0.085 nan 8.240 nan 0.000 0.424 472 F N 3.143 123.147 119.950 0.091 0.000 2.494 472 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 472 F C 2.555 178.384 175.800 0.049 0.000 1.106 472 F CA 0.387 58.457 58.000 0.116 0.000 1.452 472 F CB -0.836 38.269 39.000 0.175 0.000 1.085 472 F HN 0.232 nan 8.300 nan 0.000 0.569 473 S N -2.150 113.654 115.700 0.173 0.000 2.503 473 S HA -0.042 4.428 4.470 0.000 0.000 0.217 473 S C 0.771 175.420 174.600 0.082 0.000 0.999 473 S CA -0.301 57.946 58.200 0.078 0.000 0.914 473 S CB -0.355 62.850 63.200 0.008 0.000 0.782 473 S HN 0.356 nan 8.310 nan 0.000 0.520 474 D N 3.037 123.499 120.400 0.102 0.000 2.458 474 D HA 0.097 4.737 4.640 0.000 0.000 0.243 474 D C -1.721 174.632 176.300 0.089 0.000 1.146 474 D CA -1.387 52.667 54.000 0.090 0.000 0.877 474 D CB 1.359 42.213 40.800 0.090 0.000 1.176 474 D HN -0.007 nan 8.370 nan 0.000 0.461 475 P HA -0.190 nan 4.420 nan 0.000 0.214 475 P C 1.329 178.664 177.300 0.059 0.000 1.163 475 P CA 1.361 64.494 63.100 0.054 0.000 0.889 475 P CB 0.250 31.974 31.700 0.039 0.000 0.790 476 Q N -0.432 119.403 119.800 0.059 0.000 2.050 476 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 476 Q C 2.290 178.339 176.000 0.083 0.000 0.980 476 Q CA 1.750 57.587 55.803 0.055 0.000 0.840 476 Q CB -1.894 26.870 28.738 0.043 0.000 0.898 476 Q HN 0.294 nan 8.270 nan 0.000 0.424 477 V N -0.828 119.165 119.914 0.132 0.000 2.392 477 V HA -0.289 3.831 4.120 0.000 0.000 0.249 477 V C 2.031 178.244 176.094 0.199 0.000 1.059 477 V CA 1.973 64.404 62.300 0.219 0.000 1.051 477 V CB -0.874 31.164 31.823 0.358 0.000 0.658 477 V HN 0.264 nan 8.190 nan 0.000 0.455 478 Q N 0.247 120.135 119.800 0.147 0.000 2.172 478 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 478 Q C 2.339 178.374 176.000 0.058 0.000 0.964 478 Q CA 1.646 57.508 55.803 0.097 0.000 0.855 478 Q CB -0.197 28.582 28.738 0.067 0.000 0.918 478 Q HN 0.686 nan 8.270 nan 0.000 0.444 479 K N 0.568 120.999 120.400 0.052 0.000 2.103 479 K HA -0.031 4.289 4.320 0.000 0.000 0.204 479 K C 2.077 178.691 176.600 0.024 0.000 1.052 479 K CA 1.009 57.314 56.287 0.029 0.000 0.945 479 K CB -0.090 32.423 32.500 0.022 0.000 0.722 479 K HN 0.096 nan 8.250 nan 0.000 0.443 480 A N 1.031 123.871 122.820 0.033 0.000 2.019 480 A HA -0.084 4.236 4.320 0.000 0.000 0.219 480 A C 1.827 179.422 177.584 0.019 0.000 1.164 480 A CA 1.181 53.224 52.037 0.011 0.000 0.644 480 A CB -0.380 18.619 19.000 -0.003 0.000 0.805 480 A HN 0.184 nan 8.150 nan 0.000 0.449 481 L N -0.991 120.265 121.223 0.055 0.000 2.607 481 L HA 0.131 4.471 4.340 0.000 0.000 0.228 481 L C 2.571 179.453 176.870 0.020 0.000 1.123 481 L CA 0.300 55.176 54.840 0.059 0.000 0.890 481 L CB -0.190 41.930 42.059 0.101 0.000 1.103 481 L HN 0.399 nan 8.230 nan 0.000 0.468 482 A N 0.172 123.000 122.820 0.012 0.000 1.927 482 A HA -0.235 4.085 4.320 0.000 0.000 0.220 482 A C 1.558 179.142 177.584 -0.000 0.000 1.185 482 A CA 1.963 54.000 52.037 -0.000 0.000 0.639 482 A CB -0.244 18.757 19.000 0.002 0.000 0.820 482 A HN 0.369 nan 8.150 nan 0.000 0.451 483 D N -0.513 119.892 120.400 0.007 0.000 2.388 483 D HA 0.135 4.775 4.640 0.000 0.000 0.221 483 D C -0.357 175.958 176.300 0.026 0.000 1.133 483 D CA 0.307 54.314 54.000 0.012 0.000 0.831 483 D CB 0.273 41.078 40.800 0.009 0.000 0.962 483 D HN 0.296 nan 8.370 nan 0.000 0.502 484 T N 0.205 114.779 114.554 0.033 0.000 2.855 484 T HA 0.329 4.679 4.350 0.000 0.000 0.281 484 T C 0.443 175.171 174.700 0.046 0.000 1.007 484 T CA -0.579 61.559 62.100 0.064 0.000 1.009 484 T CB 2.811 71.745 68.868 0.111 0.000 0.983 484 T HN -0.273 nan 8.240 nan 0.000 0.455 485 V N 4.133 124.088 119.914 0.069 0.000 2.470 485 V HA 0.209 4.329 4.120 0.000 0.000 0.276 485 V C 0.109 176.239 176.094 0.059 0.000 1.040 485 V CA -0.351 61.980 62.300 0.052 0.000 1.008 485 V CB 0.071 31.935 31.823 0.068 0.000 0.990 485 V HN 0.652 nan 8.190 nan 0.000 0.477 486 L N 6.960 128.182 121.223 -0.001 0.000 2.262 486 L HA 0.520 4.860 4.340 0.000 0.000 0.288 486 L C -0.340 176.638 176.870 0.179 0.000 1.035 486 L CA -0.140 54.690 54.840 -0.017 0.000 0.820 486 L CB 0.783 42.594 42.059 -0.415 0.000 1.204 486 L HN 0.430 nan 8.230 nan 0.000 0.424 487 L N 3.698 125.085 121.223 0.273 0.000 2.334 487 L HA 0.593 4.933 4.340 0.000 0.000 0.272 487 L C -0.362 176.633 176.870 0.207 0.000 1.020 487 L CA -0.505 54.474 54.840 0.232 0.000 0.812 487 L CB 2.093 44.235 42.059 0.140 0.000 1.264 487 L HN 0.602 nan 8.230 nan 0.000 0.439 488 Q N 1.800 121.616 119.800 0.028 0.000 2.280 488 Q HA 0.602 4.942 4.340 0.000 0.000 0.259 488 Q C -1.757 174.186 176.000 -0.096 0.000 0.964 488 Q CA -0.570 55.088 55.803 -0.241 0.000 0.844 488 Q CB 2.283 30.550 28.738 -0.784 0.000 1.334 488 Q HN 0.751 nan 8.270 nan 0.000 0.423 489 A N 3.827 126.610 122.820 -0.062 0.000 2.249 489 A HA 0.421 4.741 4.320 0.000 0.000 0.314 489 A C -0.707 176.858 177.584 -0.032 0.000 1.290 489 A CA -0.630 51.392 52.037 -0.026 0.000 0.893 489 A CB 0.637 19.625 19.000 -0.020 0.000 1.165 489 A HN 0.673 nan 8.150 nan 0.000 0.530 490 N N 2.964 121.636 118.700 -0.046 0.000 2.469 490 N HA 0.169 4.909 4.740 0.000 0.000 0.239 490 N C 0.297 175.642 175.510 -0.276 0.000 1.053 490 N CA -0.222 52.666 53.050 -0.270 0.000 0.937 490 N CB 1.158 39.585 38.487 -0.100 0.000 1.163 490 N HN 0.580 nan 8.380 nan 0.000 0.509 491 V N 1.448 121.165 119.914 -0.328 0.000 3.252 491 V HA 0.168 4.288 4.120 0.000 0.000 0.350 491 V C 1.372 177.401 176.094 -0.108 0.000 1.329 491 V CA -0.149 62.055 62.300 -0.161 0.000 1.258 491 V CB -0.911 30.862 31.823 -0.083 0.000 1.208 491 V HN 0.405 nan 8.190 nan 0.000 0.462 492 T N 1.834 116.247 114.554 -0.235 0.000 2.699 492 T HA -0.206 4.144 4.350 0.000 0.000 0.268 492 T C 2.057 176.905 174.700 0.246 0.000 1.036 492 T CA 2.423 64.485 62.100 -0.064 0.000 1.147 492 T CB -0.286 68.481 68.868 -0.167 0.000 0.862 492 T HN 0.834 nan 8.240 nan 0.000 0.446 493 A N 1.268 124.145 122.820 0.095 0.000 2.119 493 A HA 0.041 4.361 4.320 0.000 0.000 0.217 493 A C 1.287 178.925 177.584 0.089 0.000 1.153 493 A CA 1.159 53.247 52.037 0.085 0.000 0.692 493 A CB -0.765 18.256 19.000 0.034 0.000 0.799 493 A HN 0.593 nan 8.150 nan 0.000 0.458 494 N N 0.082 118.852 118.700 0.116 0.000 2.716 494 N HA -0.190 4.550 4.740 0.000 0.000 0.250 494 N C -0.467 175.067 175.510 0.040 0.000 1.033 494 N CA 1.161 54.268 53.050 0.095 0.000 0.727 494 N CB -1.540 37.002 38.487 0.093 0.000 0.950 494 N HN 0.779 nan 8.380 nan 0.000 0.541 495 D N -1.549 118.869 120.400 0.029 0.000 2.440 495 D HA 0.562 5.202 4.640 0.000 0.000 0.269 495 D C 1.554 177.862 176.300 0.013 0.000 1.249 495 D CA 0.026 54.034 54.000 0.014 0.000 1.055 495 D CB -0.229 40.576 40.800 0.009 0.000 1.104 495 D HN 0.132 nan 8.370 nan 0.000 0.561 496 A N -0.746 122.078 122.820 0.007 0.000 1.865 496 A HA -0.269 4.051 4.320 0.000 0.000 0.217 496 A C 2.132 179.721 177.584 0.008 0.000 1.191 496 A CA 2.037 54.078 52.037 0.006 0.000 0.623 496 A CB -1.190 17.811 19.000 0.001 0.000 0.826 496 A HN 0.661 nan 8.150 nan 0.000 0.444 497 Q N -0.488 119.315 119.800 0.005 0.000 2.096 497 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 497 Q C 1.653 177.661 176.000 0.013 0.000 0.982 497 Q CA 1.490 57.296 55.803 0.005 0.000 0.850 497 Q CB -0.324 28.414 28.738 0.000 0.000 0.901 497 Q HN 0.617 nan 8.270 nan 0.000 0.422 498 D N 0.202 120.611 120.400 0.015 0.000 2.088 498 D HA -0.149 4.491 4.640 0.000 0.000 0.191 498 D C 2.048 178.367 176.300 0.032 0.000 0.992 498 D CA 1.191 55.203 54.000 0.020 0.000 0.831 498 D CB -0.439 40.377 40.800 0.025 0.000 0.973 498 D HN 0.028 nan 8.370 nan 0.000 0.447 499 V N 1.541 121.475 119.914 0.033 0.000 2.380 499 V HA -0.295 3.825 4.120 0.000 0.000 0.251 499 V C 2.464 178.582 176.094 0.040 0.000 1.063 499 V CA 1.887 64.209 62.300 0.036 0.000 1.055 499 V CB -0.882 30.956 31.823 0.026 0.000 0.657 499 V HN 0.210 nan 8.190 nan 0.000 0.455 500 A N -0.407 122.434 122.820 0.034 0.000 1.851 500 A HA -0.208 4.112 4.320 0.000 0.000 0.216 500 A C 2.294 179.924 177.584 0.075 0.000 1.195 500 A CA 2.128 54.189 52.037 0.040 0.000 0.622 500 A CB -0.675 18.336 19.000 0.018 0.000 0.831 500 A HN 0.450 nan 8.150 nan 0.000 0.444 501 L N -0.475 120.790 121.223 0.071 0.000 1.990 501 L HA -0.235 4.105 4.340 0.000 0.000 0.213 501 L C 2.644 179.581 176.870 0.112 0.000 1.072 501 L CA 1.978 56.884 54.840 0.110 0.000 0.755 501 L CB -0.438 41.663 42.059 0.070 0.000 0.889 501 L HN 0.471 nan 8.230 nan 0.000 0.432 502 L N -0.300 120.963 121.223 0.068 0.000 2.042 502 L HA -0.283 4.057 4.340 0.000 0.000 0.210 502 L C 2.775 179.676 176.870 0.052 0.000 1.076 502 L CA 1.367 56.237 54.840 0.049 0.000 0.749 502 L CB -0.695 41.389 42.059 0.043 0.000 0.893 502 L HN 0.309 nan 8.230 nan 0.000 0.432 503 K N -0.190 120.250 120.400 0.068 0.000 2.057 503 K HA -0.260 4.060 4.320 0.000 0.000 0.206 503 K C 2.204 178.859 176.600 0.092 0.000 1.050 503 K CA 1.856 58.183 56.287 0.066 0.000 0.935 503 K CB -0.236 32.301 32.500 0.063 0.000 0.715 503 K HN 0.343 nan 8.250 nan 0.000 0.439 504 H N 0.889 119.972 119.070 0.022 0.000 2.353 504 H HA -0.035 4.521 4.556 0.000 0.000 0.300 504 H C 1.764 177.115 175.328 0.038 0.000 1.090 504 H CA 1.888 57.951 56.048 0.025 0.000 1.327 504 H CB -0.264 29.509 29.762 0.019 0.000 1.383 504 H HN 0.139 nan 8.280 nan 0.000 0.508 505 L N -0.123 121.005 121.223 -0.159 0.000 2.599 505 L HA 0.020 4.360 4.340 0.000 0.000 0.230 505 L C 0.592 177.411 176.870 -0.084 0.000 1.141 505 L CA 0.499 55.227 54.840 -0.187 0.000 0.877 505 L CB -0.266 41.755 42.059 -0.064 0.000 1.009 505 L HN 0.458 nan 8.230 nan 0.000 0.447 506 N N 0.464 119.140 118.700 -0.040 0.000 2.783 506 N HA -0.149 4.591 4.740 0.000 0.000 0.247 506 N C -0.537 174.968 175.510 -0.009 0.000 1.089 506 N CA 0.012 53.052 53.050 -0.016 0.000 0.690 506 N CB -0.568 37.906 38.487 -0.023 0.000 0.991 506 N HN 0.022 nan 8.380 nan 0.000 0.552 507 V N 1.761 121.675 119.914 -0.001 0.000 2.439 507 V HA 0.196 4.316 4.120 0.000 0.000 0.282 507 V C 1.230 177.335 176.094 0.019 0.000 1.039 507 V CA -0.479 61.823 62.300 0.003 0.000 0.913 507 V CB 1.849 33.672 31.823 -0.001 0.000 0.983 507 V HN 0.137 nan 8.190 nan 0.000 0.460 508 L N 3.870 125.107 121.223 0.023 0.000 2.416 508 L HA 0.524 4.864 4.340 0.000 0.000 0.216 508 L C 1.042 177.943 176.870 0.052 0.000 1.098 508 L CA 1.226 56.087 54.840 0.034 0.000 0.840 508 L CB -0.499 41.578 42.059 0.031 0.000 0.981 508 L HN 0.865 nan 8.230 nan 0.000 0.462 509 G N -1.736 107.095 108.800 0.052 0.000 2.489 509 G HA2 0.549 4.509 3.960 0.000 0.000 0.305 509 G HA3 0.549 4.509 3.960 0.000 0.000 0.305 509 G C -1.926 173.003 174.900 0.048 0.000 1.311 509 G CA -0.651 44.496 45.100 0.078 0.000 0.813 509 G HN -0.119 nan 8.290 nan 0.000 0.480 510 L N 0.843 122.096 121.223 0.050 0.000 2.354 510 L HA 0.627 4.967 4.340 0.000 0.000 0.264 510 L C -2.154 174.737 176.870 0.036 0.000 1.008 510 L CA -1.987 52.848 54.840 -0.008 0.000 0.819 510 L CB 2.673 44.663 42.059 -0.115 0.000 1.339 510 L HN 0.379 nan 8.230 nan 0.000 0.420 511 P HA 0.285 nan 4.420 nan 0.000 0.282 511 P C -1.053 176.213 177.300 -0.056 0.000 1.249 511 P CA -0.239 62.843 63.100 -0.029 0.000 0.806 511 P CB 1.526 33.221 31.700 -0.007 0.000 0.984 512 T N 2.817 117.302 114.554 -0.115 0.000 2.921 512 T HA 0.503 4.853 4.350 0.000 0.000 0.297 512 T C -0.396 174.203 174.700 -0.168 0.000 1.013 512 T CA -0.162 61.877 62.100 -0.102 0.000 0.990 512 T CB 0.667 69.500 68.868 -0.058 0.000 1.023 512 T HN 0.161 nan 8.240 nan 0.000 0.447 513 I N 3.627 124.092 120.570 -0.176 0.000 2.418 513 I HA 0.486 4.656 4.170 0.000 0.000 0.287 513 I C -0.916 174.973 176.117 -0.380 0.000 1.008 513 I CA -0.534 60.608 61.300 -0.263 0.000 1.104 513 I CB 1.479 39.355 38.000 -0.207 0.000 1.264 513 I HN 0.380 nan 8.210 nan 0.000 0.438 514 L N 6.266 127.189 121.223 -0.501 0.000 2.344 514 L HA 0.598 4.938 4.340 0.000 0.000 0.272 514 L C -0.963 175.333 176.870 -0.958 0.000 1.035 514 L CA -0.205 54.263 54.840 -0.619 0.000 0.807 514 L CB 0.812 42.532 42.059 -0.565 0.000 1.237 514 L HN 0.246 nan 8.230 nan 0.000 0.442 515 F N 1.687 121.370 119.950 -0.444 0.000 2.539 515 F HA 0.600 5.127 4.527 0.000 0.000 0.318 515 F C -0.530 175.061 175.800 -0.349 0.000 1.135 515 F CA -0.545 57.311 58.000 -0.240 0.000 0.915 515 F CB 1.348 40.342 39.000 -0.011 0.000 1.176 515 F HN 0.095 nan 8.300 nan 0.000 0.440 516 F N 0.918 121.033 119.950 0.275 0.000 2.556 516 F HA 0.496 5.023 4.527 -0.000 0.000 0.327 516 F C -0.038 175.849 175.800 0.145 0.000 1.059 516 F CA -1.107 56.960 58.000 0.112 0.000 0.953 516 F CB 1.322 40.352 39.000 0.050 0.000 1.227 516 F HN 0.419 nan 8.300 nan 0.000 0.478 517 D N -0.563 119.959 120.400 0.203 0.000 2.387 517 D HA 0.373 5.013 4.640 0.000 0.000 0.255 517 D C 1.231 177.614 176.300 0.139 0.000 1.081 517 D CA -0.724 53.389 54.000 0.188 0.000 0.994 517 D CB 0.688 41.519 40.800 0.052 0.000 1.127 517 D HN 0.642 nan 8.370 nan 0.000 0.513 518 G N -0.905 107.964 108.800 0.115 0.000 2.564 518 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 518 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 518 G C 0.613 175.539 174.900 0.043 0.000 1.124 518 G CA 0.441 45.585 45.100 0.073 0.000 0.764 518 G HN 0.445 nan 8.290 nan 0.000 0.550 519 Q N -0.225 119.599 119.800 0.039 0.000 2.189 519 Q HA 0.257 4.597 4.340 0.000 0.000 0.221 519 Q C 1.281 177.281 176.000 0.001 0.000 0.848 519 Q CA 0.087 55.900 55.803 0.017 0.000 1.007 519 Q CB -0.033 28.716 28.738 0.018 0.000 1.116 519 Q HN 0.411 nan 8.270 nan 0.000 0.481 520 G N 1.402 110.200 108.800 -0.004 0.000 2.225 520 G HA2 -0.305 3.655 3.960 0.000 0.000 0.267 520 G HA3 -0.305 3.655 3.960 0.000 0.000 0.267 520 G C -0.011 174.880 174.900 -0.015 0.000 1.024 520 G CA 0.552 45.601 45.100 -0.084 0.000 0.784 520 G HN 0.334 nan 8.290 nan 0.000 0.507 521 Q N -0.360 119.507 119.800 0.112 0.000 2.257 521 Q HA 0.619 4.959 4.340 0.000 0.000 0.262 521 Q C 0.145 176.315 176.000 0.282 0.000 0.997 521 Q CA -0.641 55.259 55.803 0.162 0.000 0.873 521 Q CB 1.070 29.817 28.738 0.016 0.000 1.312 521 Q HN 0.509 nan 8.270 nan 0.000 0.450 522 E N 1.512 121.832 120.200 0.201 0.000 2.283 522 E HA 0.089 4.439 4.350 0.000 0.000 0.278 522 E C -0.804 175.713 176.600 -0.138 0.000 1.027 522 E CA -0.457 55.874 56.400 -0.114 0.000 0.843 522 E CB 0.568 30.162 29.700 -0.177 0.000 1.062 522 E HN 0.555 nan 8.360 nan 0.000 0.401 523 H N 5.785 124.848 119.070 -0.011 0.000 2.969 523 H HA 0.097 4.653 4.556 -0.000 0.000 0.269 523 H C -1.796 173.541 175.328 0.014 0.000 1.223 523 H CA -2.072 53.990 56.048 0.024 0.000 1.400 523 H CB 0.979 30.765 29.762 0.040 0.000 1.500 523 H HN 0.505 nan 8.280 nan 0.000 0.486 524 P HA -0.230 nan 4.420 nan 0.000 0.216 524 P C 1.839 179.184 177.300 0.074 0.000 1.154 524 P CA 1.249 64.386 63.100 0.061 0.000 0.865 524 P CB 0.361 32.087 31.700 0.045 0.000 0.789 525 Q N -0.354 119.496 119.800 0.083 0.000 2.437 525 Q HA -0.045 4.295 4.340 0.000 0.000 0.210 525 Q C 1.567 177.596 176.000 0.049 0.000 0.972 525 Q CA 1.939 57.773 55.803 0.052 0.000 0.903 525 Q CB -1.057 27.701 28.738 0.032 0.000 0.967 525 Q HN 0.202 nan 8.270 nan 0.000 0.486 526 A N 1.020 123.903 122.820 0.106 0.000 2.169 526 A HA 0.079 4.399 4.320 0.000 0.000 0.210 526 A C 1.312 179.109 177.584 0.356 0.000 1.168 526 A CA -0.100 52.020 52.037 0.140 0.000 0.813 526 A CB -0.243 18.828 19.000 0.119 0.000 0.861 526 A HN 0.342 nan 8.150 nan 0.000 0.481 527 R N 0.637 121.273 120.500 0.226 0.000 2.538 527 R HA 0.228 4.568 4.340 0.000 0.000 0.282 527 R C -1.335 175.059 176.300 0.157 0.000 1.009 527 R CA 0.350 56.540 56.100 0.149 0.000 1.063 527 R CB 0.228 30.553 30.300 0.041 0.000 0.945 527 R HN 0.060 nan 8.270 nan 0.000 0.414 528 V N 4.714 124.729 119.914 0.168 0.000 2.384 528 V HA 0.245 4.365 4.120 0.000 0.000 0.287 528 V C -0.319 175.829 176.094 0.089 0.000 1.020 528 V CA -0.482 61.926 62.300 0.180 0.000 0.850 528 V CB 1.953 33.988 31.823 0.353 0.000 0.987 528 V HN 0.863 nan 8.190 nan 0.000 0.436 529 T N 4.032 118.637 114.554 0.084 0.000 2.772 529 T HA 0.722 5.072 4.350 0.000 0.000 0.288 529 T C 0.308 175.067 174.700 0.098 0.000 0.994 529 T CA 0.311 62.450 62.100 0.065 0.000 0.951 529 T CB 1.078 69.976 68.868 0.050 0.000 0.933 529 T HN 1.454 nan 8.240 nan 0.000 0.447 530 G N 2.793 111.664 108.800 0.119 0.000 2.756 530 G HA2 -0.071 3.889 3.960 0.000 0.000 0.678 530 G HA3 -0.071 3.889 3.960 0.000 0.000 0.678 530 G C -0.643 174.419 174.900 0.270 0.000 1.349 530 G CA -1.043 44.161 45.100 0.173 0.000 0.847 530 G HN 0.763 nan 8.290 nan 0.000 0.548 531 F N 0.903 120.936 119.950 0.139 0.000 2.563 531 F HA 0.657 5.184 4.527 0.000 0.000 0.363 531 F C 0.746 176.502 175.800 -0.074 0.000 1.123 531 F CA 0.534 58.568 58.000 0.058 0.000 1.307 531 F CB 0.639 39.624 39.000 -0.024 0.000 1.115 531 F HN 0.667 nan 8.300 nan 0.000 0.592 532 M N 5.716 124.389 119.600 -1.545 0.000 2.386 532 M HA 0.255 4.735 4.480 0.000 0.000 0.293 532 M C -1.551 173.789 176.300 -1.600 0.000 1.120 532 M CA -0.937 53.707 55.300 -1.093 0.000 0.909 532 M CB 1.501 33.844 32.600 -0.428 0.000 1.661 532 M HN 0.723 nan 8.290 nan 0.000 0.452 533 D N 3.041 122.969 120.400 -0.787 0.000 2.357 533 D HA 0.364 5.004 4.640 0.000 0.000 0.242 533 D C 0.990 177.118 176.300 -0.286 0.000 1.153 533 D CA -0.062 53.679 54.000 -0.431 0.000 0.918 533 D CB 0.735 41.484 40.800 -0.086 0.000 1.181 533 D HN 0.640 nan 8.370 nan 0.000 0.435 534 A N 0.734 123.462 122.820 -0.154 0.000 1.873 534 A HA -0.321 3.999 4.320 0.000 0.000 0.218 534 A C 1.984 179.597 177.584 0.048 0.000 1.193 534 A CA 2.141 54.164 52.037 -0.024 0.000 0.629 534 A CB -1.122 17.889 19.000 0.019 0.000 0.826 534 A HN 0.861 nan 8.150 nan 0.000 0.447 535 E N -0.835 119.377 120.200 0.020 0.000 2.065 535 E HA -0.238 4.112 4.350 0.000 0.000 0.201 535 E C 1.988 178.621 176.600 0.056 0.000 1.016 535 E CA 2.090 58.508 56.400 0.031 0.000 0.818 535 E CB -0.355 29.354 29.700 0.014 0.000 0.749 535 E HN 0.545 nan 8.360 nan 0.000 0.453 536 T N 0.445 115.032 114.554 0.056 0.000 2.777 536 T HA -0.137 4.213 4.350 0.000 0.000 0.266 536 T C 1.422 176.228 174.700 0.177 0.000 1.040 536 T CA 1.233 63.401 62.100 0.113 0.000 1.141 536 T CB -0.507 68.389 68.868 0.046 0.000 0.868 536 T HN 0.220 nan 8.240 nan 0.000 0.444 537 F N 2.788 122.719 119.950 -0.031 0.000 2.069 537 F HA -0.197 4.330 4.527 0.000 0.000 0.298 537 F C 2.724 178.568 175.800 0.074 0.000 1.113 537 F CA 1.688 59.700 58.000 0.020 0.000 1.214 537 F CB -0.734 38.257 39.000 -0.016 0.000 0.978 537 F HN 0.216 nan 8.300 nan 0.000 0.474 538 S N 0.587 116.339 115.700 0.086 0.000 2.355 538 S HA -0.158 4.312 4.470 0.000 0.000 0.222 538 S C 2.319 176.878 174.600 -0.070 0.000 1.031 538 S CA 0.905 59.092 58.200 -0.022 0.000 0.993 538 S CB -1.452 61.780 63.200 0.052 0.000 0.859 538 S HN 0.442 nan 8.310 nan 0.000 0.453 539 A N 1.622 124.430 122.820 -0.020 0.000 2.042 539 A HA -0.210 4.110 4.320 0.000 0.000 0.222 539 A C 1.905 179.366 177.584 -0.206 0.000 1.167 539 A CA 2.148 54.132 52.037 -0.088 0.000 0.649 539 A CB -0.939 18.026 19.000 -0.059 0.000 0.809 539 A HN 0.779 nan 8.150 nan 0.000 0.457 540 H N -1.752 117.213 119.070 -0.175 0.000 2.639 540 H HA 0.335 4.891 4.556 -0.000 0.000 0.267 540 H C 1.741 176.884 175.328 -0.309 0.000 0.958 540 H CA 0.261 56.183 56.048 -0.210 0.000 1.221 540 H CB 0.005 29.652 29.762 -0.191 0.000 1.446 540 H HN 0.340 nan 8.280 nan 0.000 0.512 541 L N 0.522 121.579 121.223 -0.276 0.000 1.941 541 L HA -0.253 4.087 4.340 0.000 0.000 0.224 541 L C 1.583 178.287 176.870 -0.277 0.000 1.081 541 L CA 1.676 56.284 54.840 -0.386 0.000 0.784 541 L CB -0.326 41.532 42.059 -0.335 0.000 0.894 541 L HN 0.235 nan 8.230 nan 0.000 0.436 542 R N 0.644 121.030 120.500 -0.190 0.000 2.389 542 R HA -0.020 4.320 4.340 0.000 0.000 0.210 542 R C -0.627 175.585 176.300 -0.148 0.000 1.157 542 R CA 0.040 56.053 56.100 -0.146 0.000 1.169 542 R CB -0.836 29.401 30.300 -0.104 0.000 1.004 542 R HN 0.491 nan 8.270 nan 0.000 0.482 543 D N 0.000 120.295 120.400 -0.176 0.000 6.856 543 D HA 0.000 4.640 4.640 0.000 0.000 0.175 543 D CA 0.000 53.904 54.000 -0.160 0.000 0.868 543 D CB 0.000 40.717 40.800 -0.138 0.000 0.688 543 D HN 0.000 nan 8.370 nan 0.000 0.683