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_D DATA FIRST_RESID 428 DATA SEQUENCE HLNFTQIKTV DELNQALVEA KGKPVMLDLY ADWCVASKEF EKYTFSDPQV DATA SEQUENCE QKALADTVLL QANVTANDAQ DVALLKHLNV LGLPTILFFD GQGQEHPQAR DATA SEQUENCE VTGFMDAETF SAHLRDRQ 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 0.000 175.357 175.328 0.048 0.000 0.993 428 H CA 0.000 56.090 56.048 0.070 0.000 1.023 428 H CB 0.000 29.793 29.762 0.052 0.000 1.292 429 L N 1.901 123.211 121.223 0.145 0.000 2.543 429 L HA -0.010 4.330 4.340 -0.000 0.000 0.285 429 L C 1.032 177.869 176.870 -0.056 0.000 1.236 429 L CA 0.724 55.528 54.840 -0.061 0.000 0.871 429 L CB 0.322 42.211 42.059 -0.282 0.000 1.121 429 L HN 0.518 nan 8.230 nan 0.000 0.501 430 N N 1.878 120.479 118.700 -0.165 0.000 2.609 430 N HA 0.327 5.066 4.740 -0.000 0.000 0.234 430 N C -0.771 174.642 175.510 -0.162 0.000 1.001 430 N CA -0.557 52.448 53.050 -0.075 0.000 0.926 430 N CB 0.447 38.912 38.487 -0.038 0.000 1.130 430 N HN 0.252 nan 8.380 nan 0.000 0.510 431 F N 0.755 120.665 119.950 -0.067 0.000 2.406 431 F HA 0.202 4.729 4.527 -0.000 0.000 0.327 431 F C 1.316 177.082 175.800 -0.056 0.000 1.153 431 F CA -0.355 57.599 58.000 -0.077 0.000 1.218 431 F CB 1.114 40.053 39.000 -0.101 0.000 1.215 431 F HN 0.214 nan 8.300 nan 0.000 0.570 432 T N 0.332 114.974 114.554 0.146 0.000 2.893 432 T HA 0.290 4.640 4.350 -0.000 0.000 0.324 432 T C -0.515 174.230 174.700 0.074 0.000 1.082 432 T CA -1.115 61.028 62.100 0.071 0.000 0.983 432 T CB 0.605 69.489 68.868 0.027 0.000 1.005 432 T HN 0.316 nan 8.240 nan 0.000 0.475 433 Q N 2.821 122.653 119.800 0.053 0.000 2.304 433 Q HA 0.258 4.598 4.340 -0.000 0.000 0.301 433 Q C 0.413 176.425 176.000 0.021 0.000 1.063 433 Q CA 0.363 56.181 55.803 0.027 0.000 0.947 433 Q CB 0.577 29.319 28.738 0.007 0.000 1.201 433 Q HN 0.949 nan 8.270 nan 0.000 0.389 434 I N -1.836 118.745 120.570 0.019 0.000 2.865 434 I HA 0.510 4.680 4.170 -0.000 0.000 0.302 434 I C 0.010 176.138 176.117 0.020 0.000 1.140 434 I CA -0.874 60.437 61.300 0.018 0.000 1.021 434 I CB 2.324 40.336 38.000 0.020 0.000 1.233 434 I HN 0.307 nan 8.210 nan 0.000 0.427 435 K N 1.903 122.315 120.400 0.021 0.000 2.462 435 K HA 0.269 4.589 4.320 -0.000 0.000 0.201 435 K C 0.463 177.081 176.600 0.031 0.000 1.268 435 K CA 1.156 57.458 56.287 0.025 0.000 0.933 435 K CB 0.567 33.080 32.500 0.021 0.000 1.162 435 K HN 0.929 nan 8.250 nan 0.000 0.527 436 T N -3.021 111.549 114.554 0.027 0.000 2.927 436 T HA 0.308 4.658 4.350 -0.000 0.000 0.286 436 T C 1.078 175.802 174.700 0.040 0.000 1.040 436 T CA -0.648 61.469 62.100 0.029 0.000 1.010 436 T CB 1.362 70.239 68.868 0.014 0.000 1.177 436 T HN -0.227 nan 8.240 nan 0.000 0.546 437 V N 1.037 120.974 119.914 0.039 0.000 2.515 437 V HA -0.098 4.022 4.120 -0.000 0.000 0.250 437 V C 2.286 178.392 176.094 0.020 0.000 1.058 437 V CA 1.892 64.227 62.300 0.059 0.000 1.064 437 V CB -0.755 31.046 31.823 -0.037 0.000 0.675 437 V HN 0.847 nan 8.190 nan 0.000 0.461 438 D N -0.077 120.319 120.400 -0.007 0.000 2.084 438 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 438 D C 2.182 178.478 176.300 -0.008 0.000 0.985 438 D CA 1.156 55.147 54.000 -0.014 0.000 0.826 438 D CB -0.200 40.590 40.800 -0.017 0.000 0.978 438 D HN 0.502 nan 8.370 nan 0.000 0.456 439 E N 0.269 120.469 120.200 -0.001 0.000 2.147 439 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 439 E C 2.102 178.696 176.600 -0.010 0.000 1.005 439 E CA 0.499 56.897 56.400 -0.003 0.000 0.810 439 E CB -0.103 29.600 29.700 0.004 0.000 0.736 439 E HN 0.125 nan 8.360 nan 0.000 0.460 440 L N 1.694 122.916 121.223 -0.001 0.000 1.988 440 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 440 L C 1.660 178.491 176.870 -0.065 0.000 1.071 440 L CA 1.793 56.619 54.840 -0.023 0.000 0.744 440 L CB -0.530 41.541 42.059 0.020 0.000 0.893 440 L HN -0.005 nan 8.230 nan 0.000 0.433 441 N N -0.334 118.343 118.700 -0.038 0.000 2.149 441 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 441 N C 1.804 177.280 175.510 -0.057 0.000 1.019 441 N CA 1.573 54.590 53.050 -0.054 0.000 0.857 441 N CB -0.265 38.211 38.487 -0.019 0.000 0.997 441 N HN 0.588 nan 8.380 nan 0.000 0.426 442 Q N 0.678 120.454 119.800 -0.040 0.000 2.002 442 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 442 Q C 2.194 178.167 176.000 -0.045 0.000 0.988 442 Q CA 1.824 57.606 55.803 -0.034 0.000 0.843 442 Q CB -0.260 28.464 28.738 -0.023 0.000 0.908 442 Q HN 0.400 nan 8.270 nan 0.000 0.420 443 A N 0.669 123.460 122.820 -0.049 0.000 1.978 443 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 443 A C 2.056 179.590 177.584 -0.082 0.000 1.170 443 A CA 1.207 53.211 52.037 -0.055 0.000 0.636 443 A CB -0.696 18.275 19.000 -0.048 0.000 0.810 443 A HN 0.301 nan 8.150 nan 0.000 0.448 444 L N -0.197 120.953 121.223 -0.121 0.000 2.027 444 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 444 L C 2.719 179.532 176.870 -0.095 0.000 1.074 444 L CA 1.549 56.291 54.840 -0.164 0.000 0.745 444 L CB -0.703 41.213 42.059 -0.238 0.000 0.898 444 L HN 0.445 nan 8.230 nan 0.000 0.433 445 V N -2.980 116.894 119.914 -0.067 0.000 2.358 445 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 445 V C 2.244 178.318 176.094 -0.033 0.000 1.047 445 V CA 1.491 63.766 62.300 -0.041 0.000 1.035 445 V CB -0.745 31.059 31.823 -0.030 0.000 0.658 445 V HN 0.285 nan 8.190 nan 0.000 0.452 446 E N 1.980 122.159 120.200 -0.035 0.000 2.070 446 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 446 E C 1.967 178.551 176.600 -0.026 0.000 1.004 446 E CA 1.851 58.235 56.400 -0.028 0.000 0.805 446 E CB -0.798 28.885 29.700 -0.028 0.000 0.744 446 E HN 0.748 nan 8.360 nan 0.000 0.451 447 A N 1.500 124.300 122.820 -0.034 0.000 2.416 447 A HA -0.007 4.313 4.320 -0.000 0.000 0.252 447 A C -0.172 177.402 177.584 -0.017 0.000 1.353 447 A CA -0.191 51.830 52.037 -0.026 0.000 0.996 447 A CB -1.102 17.880 19.000 -0.031 0.000 0.961 447 A HN 0.163 nan 8.150 nan 0.000 0.523 448 K N -0.421 119.970 120.400 -0.015 0.000 2.395 448 K HA 0.384 4.704 4.320 -0.000 0.000 0.283 448 K C 0.877 177.478 176.600 0.001 0.000 1.068 448 K CA 0.419 56.703 56.287 -0.006 0.000 1.039 448 K CB -0.061 32.435 32.500 -0.006 0.000 0.924 448 K HN 0.683 nan 8.250 nan 0.000 0.468 449 G N 2.786 111.592 108.800 0.010 0.000 2.307 449 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.210 449 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.210 449 G C -0.359 174.547 174.900 0.011 0.000 1.005 449 G CA -0.314 44.792 45.100 0.010 0.000 0.634 449 G HN 0.561 nan 8.290 nan 0.000 0.496 450 K N 2.048 122.454 120.400 0.010 0.000 2.118 450 K HA 0.575 4.895 4.320 -0.000 0.000 0.254 450 K C -2.560 174.058 176.600 0.030 0.000 0.961 450 K CA -1.861 54.432 56.287 0.009 0.000 0.876 450 K CB 2.155 34.654 32.500 -0.001 0.000 1.077 450 K HN 0.101 nan 8.250 nan 0.000 0.440 451 P HA 0.073 nan 4.420 nan 0.000 0.279 451 P C -0.805 176.555 177.300 0.101 0.000 1.239 451 P CA -0.476 62.666 63.100 0.070 0.000 0.789 451 P CB 1.109 32.827 31.700 0.030 0.000 0.933 452 V N 0.733 120.757 119.914 0.184 0.000 2.680 452 V HA 0.727 4.847 4.120 -0.000 0.000 0.309 452 V C -0.407 175.869 176.094 0.305 0.000 1.052 452 V CA -1.093 61.322 62.300 0.192 0.000 0.908 452 V CB 2.001 33.895 31.823 0.118 0.000 1.001 452 V HN 0.590 nan 8.190 nan 0.000 0.431 453 M N 4.941 124.661 119.600 0.200 0.000 2.321 453 M HA 0.701 5.181 4.480 -0.000 0.000 0.315 453 M C -2.173 174.182 176.300 0.092 0.000 1.052 453 M CA -0.900 54.466 55.300 0.110 0.000 0.936 453 M CB 1.896 34.586 32.600 0.151 0.000 1.639 453 M HN 0.820 nan 8.290 nan 0.000 0.433 454 L N 4.858 126.099 121.223 0.030 0.000 2.305 454 L HA 0.545 4.885 4.340 -0.000 0.000 0.284 454 L C -1.494 175.371 176.870 -0.008 0.000 1.013 454 L CA 0.190 55.078 54.840 0.080 0.000 0.819 454 L CB 1.595 43.759 42.059 0.175 0.000 1.227 454 L HN 0.766 nan 8.230 nan 0.000 0.417 455 D N 4.334 124.753 120.400 0.031 0.000 2.381 455 D HA 0.442 5.082 4.640 -0.000 0.000 0.235 455 D C -1.162 175.095 176.300 -0.073 0.000 1.068 455 D CA -0.189 53.792 54.000 -0.032 0.000 0.832 455 D CB 0.792 41.572 40.800 -0.034 0.000 1.101 455 D HN 0.504 nan 8.370 nan 0.000 0.515 456 L N 4.624 125.803 121.223 -0.073 0.000 2.265 456 L HA 0.388 4.728 4.340 -0.000 0.000 0.288 456 L C -0.659 176.175 176.870 -0.061 0.000 1.058 456 L CA -0.768 54.037 54.840 -0.057 0.000 0.809 456 L CB 0.570 42.595 42.059 -0.058 0.000 1.179 456 L HN 0.457 nan 8.230 nan 0.000 0.429 457 Y N 3.402 123.578 120.300 -0.207 0.000 2.570 457 Y HA 0.850 5.400 4.550 -0.000 0.000 0.345 457 Y C -0.939 174.768 175.900 -0.322 0.000 1.014 457 Y CA -1.007 56.942 58.100 -0.251 0.000 1.063 457 Y CB 2.037 40.357 38.460 -0.233 0.000 1.272 457 Y HN 0.576 nan 8.280 nan 0.000 0.477 458 A N 3.641 125.638 122.820 -1.372 0.000 2.488 458 A HA 0.331 4.651 4.320 -0.000 0.000 0.295 458 A C -0.415 176.258 177.584 -1.518 0.000 1.045 458 A CA -0.571 50.646 52.037 -1.367 0.000 0.703 458 A CB 0.906 18.871 19.000 -1.724 0.000 1.271 458 A HN 0.846 nan 8.150 nan 0.000 0.400 459 D N 1.714 121.552 120.400 -0.936 0.000 2.123 459 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 459 D C 1.636 177.745 176.300 -0.319 0.000 0.992 459 D CA 2.068 55.801 54.000 -0.445 0.000 0.833 459 D CB -0.022 40.728 40.800 -0.083 0.000 0.954 459 D HN 0.889 nan 8.370 nan 0.000 0.455 460 W N 0.833 122.051 121.300 -0.136 0.000 2.465 460 W HA 0.051 4.711 4.660 -0.000 0.000 0.268 460 W C 0.829 177.288 176.519 -0.100 0.000 1.242 460 W CA -0.446 56.845 57.345 -0.090 0.000 1.248 460 W CB -1.352 28.067 29.460 -0.068 0.000 1.118 460 W HN -0.068 nan 8.180 nan 0.000 0.587 461 C N 3.405 122.528 119.300 -0.296 0.000 2.416 461 C HA 0.267 4.727 4.460 -0.000 0.000 0.355 461 C C 2.067 176.982 174.990 -0.126 0.000 1.211 461 C CA -0.343 58.568 59.018 -0.179 0.000 1.699 461 C CB -0.411 27.056 27.740 -0.455 0.000 2.310 461 C HN 0.175 nan 8.230 nan 0.000 0.539 462 V N 6.070 125.977 119.914 -0.011 0.000 2.332 462 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 462 V C 2.581 178.678 176.094 0.006 0.000 1.055 462 V CA 2.574 64.872 62.300 -0.002 0.000 1.038 462 V CB -1.014 30.812 31.823 0.006 0.000 0.651 462 V HN 1.018 nan 8.190 nan 0.000 0.450 463 A N -1.169 121.663 122.820 0.020 0.000 1.940 463 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 463 A C 2.516 180.209 177.584 0.182 0.000 1.176 463 A CA 2.238 54.334 52.037 0.099 0.000 0.631 463 A CB -0.704 18.372 19.000 0.127 0.000 0.814 463 A HN 0.465 nan 8.150 nan 0.000 0.446 464 S N -0.985 114.732 115.700 0.029 0.000 2.402 464 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 464 S C 2.014 176.703 174.600 0.149 0.000 1.021 464 S CA 1.603 59.800 58.200 -0.006 0.000 0.974 464 S CB -0.198 62.781 63.200 -0.368 0.000 0.800 464 S HN 0.629 nan 8.310 nan 0.000 0.484 465 K N 0.587 121.045 120.400 0.096 0.000 2.062 465 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 465 K C 2.037 178.754 176.600 0.195 0.000 1.051 465 K CA 1.213 57.600 56.287 0.167 0.000 0.941 465 K CB -0.057 32.498 32.500 0.091 0.000 0.719 465 K HN 0.426 nan 8.250 nan 0.000 0.440 466 E N -0.133 120.191 120.200 0.206 0.000 2.153 466 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 466 E C 1.705 178.618 176.600 0.521 0.000 0.988 466 E CA 0.840 57.419 56.400 0.298 0.000 0.811 466 E CB -0.094 29.510 29.700 -0.160 0.000 0.746 466 E HN 0.194 nan 8.360 nan 0.000 0.466 467 F N 2.023 122.152 119.950 0.297 0.000 2.113 467 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 467 F C 2.322 177.960 175.800 -0.270 0.000 1.103 467 F CA 1.253 59.206 58.000 -0.078 0.000 1.248 467 F CB 0.197 38.971 39.000 -0.378 0.000 0.999 467 F HN -0.109 nan 8.300 nan 0.000 0.475 468 E N 0.145 120.428 120.200 0.137 0.000 2.047 468 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 468 E C 2.161 178.820 176.600 0.098 0.000 0.987 468 E CA 1.128 57.624 56.400 0.160 0.000 0.799 468 E CB -0.505 29.299 29.700 0.172 0.000 0.752 468 E HN 0.395 nan 8.360 nan 0.000 0.449 469 K N -0.214 120.186 120.400 0.001 0.000 2.103 469 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 469 K C 1.442 177.781 176.600 -0.435 0.000 1.052 469 K CA 1.107 57.233 56.287 -0.268 0.000 0.945 469 K CB 0.045 32.237 32.500 -0.512 0.000 0.722 469 K HN 0.102 nan 8.250 nan 0.000 0.443 470 Y N -1.093 119.246 120.300 0.065 0.000 2.442 470 Y HA 0.174 4.724 4.550 -0.000 0.000 0.250 470 Y C 1.816 177.708 175.900 -0.013 0.000 1.113 470 Y CA 0.131 58.264 58.100 0.055 0.000 1.273 470 Y CB 0.945 39.473 38.460 0.113 0.000 1.138 470 Y HN 0.004 nan 8.280 nan 0.000 0.522 471 T N -1.248 113.292 114.554 -0.023 0.000 3.182 471 T HA 0.064 4.414 4.350 -0.000 0.000 0.244 471 T C 1.038 175.809 174.700 0.118 0.000 0.981 471 T CA 0.202 62.202 62.100 -0.166 0.000 1.182 471 T CB -0.292 68.065 68.868 -0.852 0.000 1.043 471 T HN -0.067 nan 8.240 nan 0.000 0.424 472 F N 3.118 123.146 119.950 0.129 0.000 2.583 472 F HA 0.054 4.581 4.527 -0.000 0.000 0.297 472 F C 2.541 178.433 175.800 0.152 0.000 1.131 472 F CA 0.208 58.345 58.000 0.228 0.000 1.467 472 F CB -1.042 38.163 39.000 0.342 0.000 1.097 472 F HN 0.236 nan 8.300 nan 0.000 0.586 473 S N -2.169 113.684 115.700 0.254 0.000 2.486 473 S HA -0.037 4.433 4.470 -0.000 0.000 0.220 473 S C 0.769 175.416 174.600 0.078 0.000 1.011 473 S CA -0.294 57.975 58.200 0.115 0.000 0.921 473 S CB -0.286 62.937 63.200 0.038 0.000 0.785 473 S HN 0.331 nan 8.310 nan 0.000 0.517 474 D N 3.124 123.593 120.400 0.115 0.000 2.455 474 D HA 0.107 4.747 4.640 -0.000 0.000 0.241 474 D C -1.658 174.694 176.300 0.086 0.000 1.138 474 D CA -1.431 52.625 54.000 0.094 0.000 0.877 474 D CB 1.400 42.267 40.800 0.111 0.000 1.187 474 D HN 0.004 nan 8.370 nan 0.000 0.451 475 P HA -0.197 nan 4.420 nan 0.000 0.213 475 P C 1.278 178.605 177.300 0.046 0.000 1.170 475 P CA 1.489 64.611 63.100 0.036 0.000 0.902 475 P CB 0.207 31.921 31.700 0.023 0.000 0.789 476 Q N -0.411 119.419 119.800 0.051 0.000 1.985 476 Q HA -0.171 4.169 4.340 -0.000 0.000 0.207 476 Q C 2.104 178.145 176.000 0.068 0.000 0.996 476 Q CA 2.015 57.847 55.803 0.048 0.000 0.851 476 Q CB -1.328 27.439 28.738 0.049 0.000 0.921 476 Q HN -0.077 nan 8.270 nan 0.000 0.418 477 V N 0.805 120.793 119.914 0.123 0.000 2.317 477 V HA -0.366 3.754 4.120 -0.000 0.000 0.251 477 V C 2.224 178.414 176.094 0.160 0.000 1.065 477 V CA 2.375 64.796 62.300 0.202 0.000 1.049 477 V CB -0.703 31.339 31.823 0.365 0.000 0.651 477 V HN 0.495 nan 8.190 nan 0.000 0.450 478 Q N -0.631 119.241 119.800 0.120 0.000 2.167 478 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 478 Q C 2.338 178.351 176.000 0.022 0.000 0.970 478 Q CA 1.118 56.960 55.803 0.064 0.000 0.855 478 Q CB -0.198 28.567 28.738 0.044 0.000 0.911 478 Q HN 0.628 nan 8.270 nan 0.000 0.438 479 K N 0.764 121.177 120.400 0.022 0.000 2.025 479 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 479 K C 2.166 178.758 176.600 -0.013 0.000 1.049 479 K CA 1.114 57.401 56.287 0.000 0.000 0.933 479 K CB -0.177 32.324 32.500 0.001 0.000 0.714 479 K HN 0.111 nan 8.250 nan 0.000 0.438 480 A N 1.241 124.055 122.820 -0.010 0.000 2.019 480 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 480 A C 1.892 179.448 177.584 -0.048 0.000 1.164 480 A CA 1.233 53.245 52.037 -0.042 0.000 0.644 480 A CB -0.425 18.538 19.000 -0.062 0.000 0.805 480 A HN 0.189 nan 8.150 nan 0.000 0.449 481 L N -1.008 120.202 121.223 -0.022 0.000 2.592 481 L HA 0.103 4.443 4.340 -0.000 0.000 0.227 481 L C 2.625 179.464 176.870 -0.051 0.000 1.127 481 L CA 0.313 55.135 54.840 -0.031 0.000 0.884 481 L CB -0.256 41.792 42.059 -0.019 0.000 1.065 481 L HN 0.409 nan 8.230 nan 0.000 0.457 482 A N 0.094 122.888 122.820 -0.043 0.000 1.958 482 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 482 A C 1.568 179.124 177.584 -0.046 0.000 1.178 482 A CA 1.915 53.926 52.037 -0.044 0.000 0.642 482 A CB -0.243 18.736 19.000 -0.034 0.000 0.816 482 A HN 0.387 nan 8.150 nan 0.000 0.453 483 D N -0.589 119.786 120.400 -0.042 0.000 2.463 483 D HA 0.129 4.769 4.640 -0.000 0.000 0.224 483 D C -0.460 175.821 176.300 -0.033 0.000 1.174 483 D CA 0.255 54.233 54.000 -0.037 0.000 0.829 483 D CB 0.345 41.125 40.800 -0.034 0.000 0.993 483 D HN 0.264 nan 8.370 nan 0.000 0.497 484 T N 0.486 115.017 114.554 -0.038 0.000 2.823 484 T HA 0.298 4.648 4.350 -0.000 0.000 0.279 484 T C 0.455 175.131 174.700 -0.040 0.000 0.998 484 T CA -0.529 61.559 62.100 -0.020 0.000 0.994 484 T CB 2.817 71.686 68.868 0.002 0.000 0.960 484 T HN -0.257 nan 8.240 nan 0.000 0.448 485 V N 4.519 124.422 119.914 -0.018 0.000 2.508 485 V HA 0.206 4.326 4.120 -0.000 0.000 0.281 485 V C 0.183 176.246 176.094 -0.050 0.000 1.041 485 V CA -0.379 61.900 62.300 -0.036 0.000 1.016 485 V CB 0.112 31.926 31.823 -0.015 0.000 0.984 485 V HN 0.670 nan 8.190 nan 0.000 0.478 486 L N 6.927 128.076 121.223 -0.124 0.000 2.264 486 L HA 0.507 4.847 4.340 -0.000 0.000 0.287 486 L C -0.362 176.503 176.870 -0.009 0.000 1.039 486 L CA -0.126 54.592 54.840 -0.204 0.000 0.829 486 L CB 0.603 42.283 42.059 -0.633 0.000 1.211 486 L HN 0.438 nan 8.230 nan 0.000 0.427 487 L N 3.775 125.078 121.223 0.133 0.000 2.331 487 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 487 L C -0.347 176.692 176.870 0.282 0.000 1.022 487 L CA -0.516 54.427 54.840 0.172 0.000 0.812 487 L CB 1.987 44.097 42.059 0.084 0.000 1.257 487 L HN 0.598 nan 8.230 nan 0.000 0.435 488 Q N 1.855 121.748 119.800 0.156 0.000 2.280 488 Q HA 0.615 4.955 4.340 -0.000 0.000 0.259 488 Q C -1.767 174.209 176.000 -0.040 0.000 0.964 488 Q CA -0.537 55.249 55.803 -0.028 0.000 0.844 488 Q CB 2.319 30.858 28.738 -0.331 0.000 1.334 488 Q HN 0.776 nan 8.270 nan 0.000 0.423 489 A N 3.908 126.709 122.820 -0.031 0.000 2.271 489 A HA 0.443 4.763 4.320 -0.000 0.000 0.317 489 A C -0.765 176.821 177.584 0.005 0.000 1.245 489 A CA -0.646 51.389 52.037 -0.004 0.000 0.857 489 A CB 0.759 19.770 19.000 0.017 0.000 1.175 489 A HN 0.692 nan 8.150 nan 0.000 0.512 490 N N 3.018 121.731 118.700 0.021 0.000 2.500 490 N HA 0.186 4.926 4.740 -0.000 0.000 0.236 490 N C 0.341 175.877 175.510 0.044 0.000 1.022 490 N CA -0.145 52.951 53.050 0.078 0.000 0.935 490 N CB 1.378 39.916 38.487 0.085 0.000 1.147 490 N HN 0.573 nan 8.380 nan 0.000 0.512 491 V N 1.512 121.429 119.914 0.006 0.000 3.331 491 V HA 0.155 4.275 4.120 -0.000 0.000 0.332 491 V C 1.456 177.585 176.094 0.058 0.000 1.341 491 V CA -0.138 62.179 62.300 0.028 0.000 1.218 491 V CB -0.770 31.072 31.823 0.032 0.000 1.152 491 V HN 0.400 nan 8.190 nan 0.000 0.445 492 T N 1.790 116.346 114.554 0.003 0.000 2.699 492 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 492 T C 2.058 176.956 174.700 0.330 0.000 1.036 492 T CA 2.315 64.460 62.100 0.074 0.000 1.147 492 T CB -0.253 68.618 68.868 0.004 0.000 0.862 492 T HN 0.814 nan 8.240 nan 0.000 0.446 493 A N 1.288 124.220 122.820 0.187 0.000 2.119 493 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 493 A C 1.268 178.940 177.584 0.148 0.000 1.153 493 A CA 1.072 53.201 52.037 0.153 0.000 0.692 493 A CB -0.736 18.320 19.000 0.093 0.000 0.799 493 A HN 0.568 nan 8.150 nan 0.000 0.458 494 N N 0.106 118.913 118.700 0.178 0.000 2.716 494 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 494 N C -0.445 175.113 175.510 0.080 0.000 1.033 494 N CA 1.161 54.298 53.050 0.145 0.000 0.727 494 N CB -1.514 37.058 38.487 0.143 0.000 0.950 494 N HN 0.806 nan 8.380 nan 0.000 0.541 495 D N -1.587 118.855 120.400 0.070 0.000 2.440 495 D HA 0.587 5.227 4.640 -0.000 0.000 0.269 495 D C 1.544 177.868 176.300 0.041 0.000 1.249 495 D CA -0.005 54.023 54.000 0.047 0.000 1.055 495 D CB -0.150 40.675 40.800 0.042 0.000 1.104 495 D HN 0.118 nan 8.370 nan 0.000 0.561 496 A N -0.678 122.160 122.820 0.031 0.000 1.851 496 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 496 A C 2.147 179.751 177.584 0.032 0.000 1.195 496 A CA 2.186 54.239 52.037 0.027 0.000 0.622 496 A CB -1.261 17.751 19.000 0.020 0.000 0.831 496 A HN 0.685 nan 8.150 nan 0.000 0.444 497 Q N -0.436 119.382 119.800 0.031 0.000 2.045 497 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 497 Q C 1.778 177.804 176.000 0.045 0.000 0.991 497 Q CA 1.655 57.478 55.803 0.033 0.000 0.851 497 Q CB -0.370 28.386 28.738 0.030 0.000 0.911 497 Q HN 0.645 nan 8.270 nan 0.000 0.418 498 D N 0.048 120.478 120.400 0.050 0.000 2.120 498 D HA -0.169 4.471 4.640 -0.000 0.000 0.191 498 D C 2.061 178.399 176.300 0.064 0.000 0.994 498 D CA 1.502 55.538 54.000 0.061 0.000 0.838 498 D CB -0.466 40.379 40.800 0.074 0.000 0.976 498 D HN 0.069 nan 8.370 nan 0.000 0.447 499 V N 1.798 121.749 119.914 0.061 0.000 2.370 499 V HA -0.300 3.820 4.120 -0.000 0.000 0.252 499 V C 2.553 178.683 176.094 0.059 0.000 1.068 499 V CA 1.979 64.313 62.300 0.057 0.000 1.061 499 V CB -0.958 30.892 31.823 0.045 0.000 0.656 499 V HN 0.216 nan 8.190 nan 0.000 0.455 500 A N -0.038 122.815 122.820 0.055 0.000 1.851 500 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 500 A C 2.185 179.827 177.584 0.097 0.000 1.195 500 A CA 2.205 54.279 52.037 0.061 0.000 0.622 500 A CB -0.701 18.324 19.000 0.041 0.000 0.831 500 A HN 0.434 nan 8.150 nan 0.000 0.444 501 L N -0.487 120.792 121.223 0.095 0.000 2.012 501 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 501 L C 2.220 179.158 176.870 0.114 0.000 1.073 501 L CA 1.688 56.603 54.840 0.126 0.000 0.748 501 L CB -0.673 41.441 42.059 0.093 0.000 0.891 501 L HN 0.281 nan 8.230 nan 0.000 0.431 502 L N -0.041 121.230 121.223 0.079 0.000 2.042 502 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 502 L C 2.586 179.492 176.870 0.060 0.000 1.076 502 L CA 2.014 56.889 54.840 0.059 0.000 0.749 502 L CB -1.506 40.587 42.059 0.057 0.000 0.893 502 L HN 0.488 nan 8.230 nan 0.000 0.432 503 K N -1.075 119.372 120.400 0.077 0.000 2.057 503 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 503 K C 2.284 178.950 176.600 0.111 0.000 1.049 503 K CA 1.483 57.817 56.287 0.078 0.000 0.931 503 K CB -0.118 32.427 32.500 0.074 0.000 0.714 503 K HN 0.295 nan 8.250 nan 0.000 0.440 504 H N 0.831 119.922 119.070 0.034 0.000 2.353 504 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 504 H C 1.508 176.864 175.328 0.047 0.000 1.090 504 H CA 1.757 57.828 56.048 0.038 0.000 1.327 504 H CB -0.139 29.647 29.762 0.039 0.000 1.383 504 H HN 0.187 nan 8.280 nan 0.000 0.508 505 L N 0.052 121.190 121.223 -0.142 0.000 2.591 505 L HA 0.034 4.374 4.340 -0.000 0.000 0.228 505 L C 0.797 177.619 176.870 -0.080 0.000 1.133 505 L CA 0.518 55.250 54.840 -0.180 0.000 0.880 505 L CB -0.473 41.534 42.059 -0.086 0.000 1.033 505 L HN 0.442 nan 8.230 nan 0.000 0.450 506 N N 1.147 119.828 118.700 -0.031 0.000 2.714 506 N HA -0.164 4.576 4.740 -0.000 0.000 0.253 506 N C -0.595 174.911 175.510 -0.006 0.000 1.024 506 N CA -0.282 52.764 53.050 -0.007 0.000 0.726 506 N CB -0.283 38.199 38.487 -0.010 0.000 0.908 506 N HN 0.059 nan 8.380 nan 0.000 0.542 507 V N 2.392 122.306 119.914 0.001 0.000 2.432 507 V HA 0.153 4.273 4.120 -0.000 0.000 0.275 507 V C 1.320 177.425 176.094 0.018 0.000 1.043 507 V CA -0.543 61.758 62.300 0.003 0.000 0.925 507 V CB 1.663 33.487 31.823 0.002 0.000 0.985 507 V HN 0.246 nan 8.190 nan 0.000 0.466 508 L N 3.903 125.136 121.223 0.018 0.000 2.307 508 L HA 0.492 4.832 4.340 -0.000 0.000 0.211 508 L C 1.090 177.984 176.870 0.040 0.000 1.099 508 L CA 1.522 56.378 54.840 0.027 0.000 0.816 508 L CB -0.438 41.634 42.059 0.023 0.000 0.952 508 L HN 0.897 nan 8.230 nan 0.000 0.455 509 G N -1.990 106.832 108.800 0.036 0.000 2.428 509 G HA2 0.519 4.479 3.960 -0.000 0.000 0.304 509 G HA3 0.519 4.479 3.960 -0.000 0.000 0.304 509 G C -1.954 172.956 174.900 0.017 0.000 1.303 509 G CA -0.702 44.431 45.100 0.055 0.000 0.825 509 G HN -0.109 nan 8.290 nan 0.000 0.484 510 L N 0.774 122.000 121.223 0.005 0.000 2.354 510 L HA 0.641 4.981 4.340 -0.000 0.000 0.264 510 L C -2.153 174.690 176.870 -0.044 0.000 1.008 510 L CA -2.014 52.782 54.840 -0.072 0.000 0.819 510 L CB 2.605 44.549 42.059 -0.192 0.000 1.339 510 L HN 0.386 nan 8.230 nan 0.000 0.420 511 P HA 0.273 nan 4.420 nan 0.000 0.278 511 P C -1.012 176.204 177.300 -0.139 0.000 1.238 511 P CA -0.222 62.792 63.100 -0.144 0.000 0.794 511 P CB 1.492 33.071 31.700 -0.201 0.000 0.955 512 T N 3.062 117.517 114.554 -0.165 0.000 2.921 512 T HA 0.550 4.900 4.350 -0.000 0.000 0.297 512 T C -0.160 174.446 174.700 -0.156 0.000 1.013 512 T CA -0.295 61.733 62.100 -0.119 0.000 0.990 512 T CB 0.637 69.465 68.868 -0.066 0.000 1.023 512 T HN 0.246 nan 8.240 nan 0.000 0.447 513 I N 3.720 124.205 120.570 -0.142 0.000 2.466 513 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 513 I C -1.090 174.831 176.117 -0.326 0.000 1.026 513 I CA -0.929 60.253 61.300 -0.196 0.000 1.078 513 I CB 1.650 39.588 38.000 -0.103 0.000 1.249 513 I HN 0.260 nan 8.210 nan 0.000 0.429 514 L N 6.158 127.118 121.223 -0.437 0.000 2.352 514 L HA 0.594 4.934 4.340 -0.000 0.000 0.269 514 L C -0.904 175.444 176.870 -0.870 0.000 1.034 514 L CA -0.270 54.267 54.840 -0.505 0.000 0.806 514 L CB 1.044 42.894 42.059 -0.348 0.000 1.244 514 L HN 0.259 nan 8.230 nan 0.000 0.447 515 F N 1.259 121.077 119.950 -0.219 0.000 2.557 515 F HA 0.553 5.080 4.527 0.000 0.000 0.316 515 F C -0.726 174.909 175.800 -0.275 0.000 1.141 515 F CA -0.542 57.380 58.000 -0.129 0.000 0.922 515 F CB 1.375 40.331 39.000 -0.074 0.000 1.194 515 F HN 0.061 nan 8.300 nan 0.000 0.443 516 F N 1.447 121.539 119.950 0.237 0.000 2.482 516 F HA 0.395 4.922 4.527 -0.000 0.000 0.331 516 F C 0.037 175.946 175.800 0.182 0.000 1.115 516 F CA -1.304 56.823 58.000 0.211 0.000 0.955 516 F CB 1.193 40.265 39.000 0.119 0.000 1.136 516 F HN 0.428 nan 8.300 nan 0.000 0.452 517 D N 0.460 121.095 120.400 0.392 0.000 2.357 517 D HA 0.197 4.837 4.640 -0.000 0.000 0.242 517 D C 1.439 177.847 176.300 0.179 0.000 1.153 517 D CA -0.489 53.645 54.000 0.223 0.000 0.918 517 D CB 0.626 41.604 40.800 0.296 0.000 1.181 517 D HN 0.701 nan 8.370 nan 0.000 0.435 518 G N -0.321 108.540 108.800 0.102 0.000 2.601 518 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.214 518 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.214 518 G C 0.511 175.452 174.900 0.069 0.000 1.132 518 G CA 0.381 45.524 45.100 0.071 0.000 0.761 518 G HN 0.594 nan 8.290 nan 0.000 0.550 519 Q N -0.824 119.034 119.800 0.096 0.000 2.182 519 Q HA 0.384 4.724 4.340 -0.000 0.000 0.270 519 Q C 1.470 177.527 176.000 0.096 0.000 0.861 519 Q CA -0.034 55.817 55.803 0.079 0.000 1.098 519 Q CB 0.815 29.598 28.738 0.075 0.000 1.188 519 Q HN 0.269 nan 8.270 nan 0.000 0.464 520 G N 1.089 109.955 108.800 0.111 0.000 2.216 520 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.269 520 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.269 520 G C 0.110 175.156 174.900 0.243 0.000 0.981 520 G CA 0.458 45.627 45.100 0.114 0.000 0.658 520 G HN 0.435 nan 8.290 nan 0.000 0.539 521 Q N 0.491 120.440 119.800 0.248 0.000 2.288 521 Q HA 0.401 4.741 4.340 -0.000 0.000 0.258 521 Q C 0.329 176.501 176.000 0.288 0.000 0.957 521 Q CA -0.249 55.682 55.803 0.213 0.000 0.919 521 Q CB 1.077 29.856 28.738 0.068 0.000 1.185 521 Q HN 0.474 nan 8.270 nan 0.000 0.408 522 E N 2.022 122.349 120.200 0.212 0.000 2.354 522 E HA 0.029 4.379 4.350 -0.000 0.000 0.269 522 E C -0.981 175.551 176.600 -0.115 0.000 1.036 522 E CA -0.375 55.931 56.400 -0.155 0.000 0.876 522 E CB 0.581 30.021 29.700 -0.434 0.000 1.009 522 E HN 0.534 nan 8.360 nan 0.000 0.416 523 H N 4.979 123.972 119.070 -0.129 0.000 2.643 523 H HA 0.207 4.763 4.556 -0.000 0.000 0.259 523 H C -1.848 173.467 175.328 -0.021 0.000 1.298 523 H CA -1.932 54.099 56.048 -0.030 0.000 1.301 523 H CB 1.160 30.931 29.762 0.015 0.000 1.422 523 H HN 0.433 nan 8.280 nan 0.000 0.521 524 P HA -0.195 nan 4.420 nan 0.000 0.216 524 P C 1.004 178.339 177.300 0.059 0.000 1.153 524 P CA 1.407 64.511 63.100 0.007 0.000 0.858 524 P CB 0.371 32.059 31.700 -0.021 0.000 0.789 525 Q N -1.316 118.530 119.800 0.076 0.000 2.515 525 Q HA 0.067 4.407 4.340 -0.000 0.000 0.212 525 Q C 1.623 177.702 176.000 0.133 0.000 0.970 525 Q CA 0.928 56.782 55.803 0.085 0.000 0.941 525 Q CB -0.278 28.503 28.738 0.071 0.000 0.998 525 Q HN 0.232 nan 8.270 nan 0.000 0.518 526 A N 1.335 124.275 122.820 0.201 0.000 2.343 526 A HA 0.056 4.376 4.320 -0.000 0.000 0.223 526 A C 0.603 178.466 177.584 0.464 0.000 1.214 526 A CA -0.466 51.761 52.037 0.318 0.000 0.900 526 A CB 0.092 19.243 19.000 0.253 0.000 0.942 526 A HN 0.260 nan 8.150 nan 0.000 0.507 527 R N -0.447 120.241 120.500 0.313 0.000 2.734 527 R HA 0.424 4.764 4.340 -0.000 0.000 0.266 527 R C -0.953 175.487 176.300 0.234 0.000 1.044 527 R CA -0.282 55.988 56.100 0.284 0.000 1.128 527 R CB 0.374 30.719 30.300 0.076 0.000 1.010 527 R HN -0.075 nan 8.270 nan 0.000 0.461 528 V N 2.008 122.076 119.914 0.257 0.000 2.370 528 V HA 0.286 4.406 4.120 -0.000 0.000 0.283 528 V C -0.069 176.077 176.094 0.086 0.000 1.023 528 V CA -0.559 61.861 62.300 0.200 0.000 0.857 528 V CB 1.581 33.648 31.823 0.407 0.000 0.985 528 V HN 1.011 nan 8.190 nan 0.000 0.443 529 T N 1.389 115.983 114.554 0.067 0.000 2.786 529 T HA 0.811 5.161 4.350 -0.000 0.000 0.283 529 T C 0.104 174.846 174.700 0.069 0.000 0.992 529 T CA 0.039 62.164 62.100 0.042 0.000 0.954 529 T CB 1.228 70.116 68.868 0.033 0.000 0.934 529 T HN 1.746 nan 8.240 nan 0.000 0.440 530 G N 2.350 111.196 108.800 0.076 0.000 2.661 530 G HA2 0.065 4.025 3.960 -0.000 0.000 0.685 530 G HA3 0.065 4.025 3.960 -0.000 0.000 0.685 530 G C -0.741 174.310 174.900 0.252 0.000 1.298 530 G CA -0.801 44.382 45.100 0.138 0.000 0.855 530 G HN 1.079 nan 8.290 nan 0.000 0.560 531 F N 0.812 120.849 119.950 0.144 0.000 2.506 531 F HA 0.718 5.245 4.527 -0.000 0.000 0.351 531 F C 0.721 176.536 175.800 0.025 0.000 1.136 531 F CA 0.355 58.439 58.000 0.140 0.000 1.298 531 F CB 0.756 39.756 39.000 0.000 0.000 1.145 531 F HN 0.665 nan 8.300 nan 0.000 0.593 532 M N 5.534 124.358 119.600 -1.293 0.000 2.378 532 M HA 0.236 4.716 4.480 -0.000 0.000 0.289 532 M C -1.610 173.843 176.300 -1.411 0.000 1.136 532 M CA -0.913 53.871 55.300 -0.860 0.000 0.917 532 M CB 1.508 33.942 32.600 -0.277 0.000 1.669 532 M HN 0.736 nan 8.290 nan 0.000 0.461 533 D N 3.050 123.081 120.400 -0.614 0.000 2.360 533 D HA 0.371 5.011 4.640 -0.000 0.000 0.242 533 D C 0.983 177.150 176.300 -0.221 0.000 1.184 533 D CA -0.032 53.773 54.000 -0.324 0.000 0.930 533 D CB 0.770 41.565 40.800 -0.009 0.000 1.161 533 D HN 0.628 nan 8.370 nan 0.000 0.447 534 A N 0.865 123.627 122.820 -0.098 0.000 1.883 534 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 534 A C 2.023 179.661 177.584 0.091 0.000 1.186 534 A CA 2.028 54.086 52.037 0.035 0.000 0.624 534 A CB -1.151 17.890 19.000 0.069 0.000 0.822 534 A HN 0.764 nan 8.150 nan 0.000 0.444 535 E N -0.963 119.270 120.200 0.055 0.000 2.049 535 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 535 E C 2.172 178.810 176.600 0.063 0.000 1.007 535 E CA 2.209 58.641 56.400 0.053 0.000 0.809 535 E CB -0.272 29.449 29.700 0.035 0.000 0.749 535 E HN 0.627 nan 8.360 nan 0.000 0.450 536 T N 0.069 114.659 114.554 0.060 0.000 2.777 536 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 536 T C 1.452 176.246 174.700 0.156 0.000 1.040 536 T CA 1.041 63.187 62.100 0.076 0.000 1.141 536 T CB -0.402 68.493 68.868 0.045 0.000 0.868 536 T HN 0.142 nan 8.240 nan 0.000 0.444 537 F N 2.823 122.775 119.950 0.004 0.000 2.075 537 F HA -0.170 4.357 4.527 0.000 0.000 0.297 537 F C 2.734 178.603 175.800 0.115 0.000 1.113 537 F CA 1.521 59.581 58.000 0.099 0.000 1.218 537 F CB -0.890 38.158 39.000 0.080 0.000 0.984 537 F HN 0.217 nan 8.300 nan 0.000 0.472 538 S N 0.718 116.487 115.700 0.115 0.000 2.365 538 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 538 S C 2.293 176.849 174.600 -0.074 0.000 1.039 538 S CA 1.333 59.527 58.200 -0.011 0.000 1.033 538 S CB -1.501 61.729 63.200 0.050 0.000 0.887 538 S HN 0.492 nan 8.310 nan 0.000 0.447 539 A N 2.564 125.374 122.820 -0.016 0.000 1.842 539 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 539 A C 2.149 179.691 177.584 -0.070 0.000 1.206 539 A CA 2.244 54.265 52.037 -0.027 0.000 0.630 539 A CB -1.870 17.139 19.000 0.014 0.000 0.839 539 A HN 0.775 nan 8.150 nan 0.000 0.447 540 H N -0.114 118.870 119.070 -0.144 0.000 2.400 540 H HA -0.141 4.415 4.556 -0.000 0.000 0.295 540 H C 1.703 176.813 175.328 -0.363 0.000 1.118 540 H CA 2.098 58.020 56.048 -0.210 0.000 1.256 540 H CB -0.351 29.317 29.762 -0.156 0.000 1.365 540 H HN 0.367 nan 8.280 nan 0.000 0.502 541 L N 0.257 121.164 121.223 -0.527 0.000 2.056 541 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 541 L C 2.026 178.632 176.870 -0.439 0.000 1.078 541 L CA 1.629 56.090 54.840 -0.632 0.000 0.749 541 L CB -0.275 41.480 42.059 -0.506 0.000 0.901 541 L HN 0.433 nan 8.230 nan 0.000 0.433 542 R N -1.198 119.129 120.500 -0.288 0.000 2.788 542 R HA 0.040 4.380 4.340 -0.000 0.000 0.264 542 R C -0.304 175.881 176.300 -0.192 0.000 1.267 542 R CA 0.170 56.148 56.100 -0.205 0.000 1.213 542 R CB -0.301 29.921 30.300 -0.130 0.000 1.256 542 R HN 0.131 nan 8.270 nan 0.000 0.556 543 D N 0.662 120.904 120.400 -0.264 0.000 2.440 543 D HA 0.106 4.746 4.640 -0.000 0.000 0.216 543 D C 0.494 176.657 176.300 -0.229 0.000 1.150 543 D CA -0.037 53.838 54.000 -0.209 0.000 0.832 543 D CB 0.588 41.270 40.800 -0.196 0.000 0.992 543 D HN 0.262 nan 8.370 nan 0.000 0.502 544 R N 0.600 120.943 120.500 -0.263 0.000 2.388 544 R HA 0.147 4.487 4.340 -0.000 0.000 0.247 544 R C 0.702 176.907 176.300 -0.159 0.000 0.931 544 R CA -0.055 55.898 56.100 -0.246 0.000 1.082 544 R CB 0.179 30.299 30.300 -0.300 0.000 1.135 544 R HN 0.374 nan 8.270 nan 0.000 0.525 545 Q N 0.000 119.722 119.800 -0.130 0.000 2.315 545 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 545 Q CA 0.000 55.749 55.803 -0.090 0.000 1.022 545 Q CB 0.000 28.690 28.738 -0.080 0.000 1.108 545 Q HN 0.000 nan 8.270 nan 0.000 0.481