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 1zns_1_A DATA FIRST_RESID 450 DATA SEQUENCE PGKATGKGKP VNNKWLNNAG KDLGSPVPDR IANKLRDKEF KSFDDFRKKF DATA SEQUENCE WEEVSKDPEL SKQFSRNNND RMKVGKAPKT RTQDVSGKRT SFELHEEKXX DATA SEQUENCE XXXXXVYDMD NISVVTPKRH IDIHR 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 450 P HA 0.000 nan 4.420 nan 0.000 0.216 450 P C 0.000 177.491 177.300 0.319 0.000 1.155 450 P CA 0.000 63.247 63.100 0.245 0.000 0.800 450 P CB 0.000 31.776 31.700 0.126 0.000 0.726 451 G N 0.435 109.335 108.800 0.166 0.000 2.316 451 G HA2 0.533 4.493 3.960 0.001 0.000 0.296 451 G HA3 0.533 4.493 3.960 0.001 0.000 0.296 451 G C -2.092 172.720 174.900 -0.146 0.000 1.399 451 G CA -0.921 44.273 45.100 0.158 0.000 0.833 451 G HN 0.736 nan 8.290 nan 0.000 0.565 452 K N -0.546 119.851 120.400 -0.006 0.000 2.207 452 K HA 0.833 5.153 4.320 0.001 0.000 0.255 452 K C 0.023 176.687 176.600 0.106 0.000 0.941 452 K CA -0.449 55.814 56.287 -0.040 0.000 0.825 452 K CB 2.510 34.992 32.500 -0.030 0.000 1.119 452 K HN 1.053 nan 8.250 nan 0.000 0.430 453 A N 1.823 124.759 122.820 0.192 0.000 2.371 453 A HA 0.491 4.811 4.320 0.001 0.000 0.257 453 A C 0.091 177.781 177.584 0.177 0.000 1.089 453 A CA 0.072 52.271 52.037 0.270 0.000 0.794 453 A CB 0.241 19.543 19.000 0.502 0.000 1.029 453 A HN 0.955 nan 8.150 nan 0.000 0.488 454 T N -1.814 112.826 114.554 0.143 0.000 2.731 454 T HA 0.816 5.166 4.350 0.001 0.000 0.300 454 T C 0.460 175.215 174.700 0.091 0.000 1.283 454 T CA 0.368 62.529 62.100 0.101 0.000 1.005 454 T CB 1.124 70.037 68.868 0.074 0.000 1.420 454 T HN 2.474 nan 8.240 nan 0.000 0.503 455 G N 0.789 109.632 108.800 0.071 0.000 2.601 455 G HA2 0.041 4.002 3.960 0.001 0.000 0.233 455 G HA3 0.041 4.002 3.960 0.001 0.000 0.233 455 G C -0.995 173.943 174.900 0.063 0.000 1.896 455 G CA 0.220 45.357 45.100 0.063 0.000 1.514 455 G HN 1.635 nan 8.290 nan 0.000 0.512 456 K N 0.074 120.522 120.400 0.079 0.000 6.692 456 K HA 0.286 4.607 4.320 0.001 0.000 0.775 456 K C -0.015 176.616 176.600 0.052 0.000 2.128 456 K CA 0.900 57.227 56.287 0.066 0.000 1.684 456 K CB -1.399 31.132 32.500 0.052 0.000 1.997 456 K HN 2.177 nan 8.250 nan 0.000 0.306 457 G N 1.259 110.092 108.800 0.055 0.000 2.523 457 G HA2 0.586 4.547 3.960 0.001 0.000 0.291 457 G HA3 0.586 4.547 3.960 0.001 0.000 0.291 457 G C -1.690 173.239 174.900 0.050 0.000 1.450 457 G CA -0.919 44.209 45.100 0.047 0.000 0.790 457 G HN 0.316 nan 8.290 nan 0.000 0.496 458 K N -0.509 119.917 120.400 0.043 0.000 6.958 458 K HA -0.108 4.213 4.320 0.001 0.000 0.740 458 K C -2.736 173.882 176.600 0.030 0.000 2.386 458 K CA 0.399 56.715 56.287 0.048 0.000 1.731 458 K CB -1.068 31.477 32.500 0.076 0.000 1.907 458 K HN 0.585 nan 8.250 nan 0.000 0.304 459 P HA 0.399 nan 4.420 nan 0.000 0.276 459 P C -0.321 176.979 177.300 -0.001 0.000 1.244 459 P CA -0.607 62.489 63.100 -0.007 0.000 0.801 459 P CB 1.034 32.732 31.700 -0.004 0.000 1.006 460 V N 1.704 121.591 119.914 -0.045 0.000 3.001 460 V HA 0.387 4.507 4.120 0.001 0.000 0.314 460 V C 0.709 176.790 176.094 -0.022 0.000 1.099 460 V CA -0.580 61.699 62.300 -0.034 0.000 0.989 460 V CB 1.750 33.441 31.823 -0.221 0.000 1.040 460 V HN 0.783 nan 8.190 nan 0.000 0.434 461 N N 0.904 119.626 118.700 0.036 0.000 3.178 461 N HA 0.272 5.013 4.740 0.001 0.000 0.352 461 N C 0.341 175.875 175.510 0.041 0.000 1.423 461 N CA -0.343 52.722 53.050 0.025 0.000 0.698 461 N CB 0.729 39.235 38.487 0.032 0.000 1.400 461 N HN 0.700 nan 8.380 nan 0.000 0.586 462 N N -1.387 117.332 118.700 0.032 0.000 2.314 462 N HA 0.099 4.840 4.740 0.001 0.000 0.200 462 N C -0.358 175.169 175.510 0.029 0.000 1.135 462 N CA -0.205 52.861 53.050 0.026 0.000 0.835 462 N CB 0.180 38.671 38.487 0.008 0.000 0.989 462 N HN 0.320 nan 8.380 nan 0.000 0.478 463 K N -0.235 120.200 120.400 0.058 0.000 3.084 463 K HA 0.044 4.365 4.320 0.001 0.000 0.210 463 K C -0.320 176.338 176.600 0.097 0.000 1.137 463 K CA -0.648 55.663 56.287 0.040 0.000 1.010 463 K CB -0.043 32.472 32.500 0.026 0.000 0.806 463 K HN 0.167 nan 8.250 nan 0.000 0.460 464 W N 0.779 122.034 121.300 -0.075 0.000 2.302 464 W HA -0.217 4.443 4.660 0.001 0.000 0.320 464 W C 0.555 177.046 176.519 -0.047 0.000 1.241 464 W CA 1.600 58.916 57.345 -0.048 0.000 1.264 464 W CB 0.050 29.492 29.460 -0.031 0.000 1.154 464 W HN 0.153 nan 8.180 nan 0.000 0.483 465 L N 1.223 122.260 121.223 -0.310 0.000 2.769 465 L HA 0.121 4.462 4.340 0.001 0.000 0.240 465 L C 1.355 178.113 176.870 -0.188 0.000 1.163 465 L CA 0.392 54.942 54.840 -0.483 0.000 0.962 465 L CB -0.949 40.615 42.059 -0.826 0.000 1.258 465 L HN -0.105 nan 8.230 nan 0.000 0.513 466 N N 0.203 118.844 118.700 -0.098 0.000 2.289 466 N HA -0.123 4.617 4.740 0.001 0.000 0.184 466 N C 1.019 176.526 175.510 -0.005 0.000 1.016 466 N CA 1.039 54.069 53.050 -0.032 0.000 0.872 466 N CB -0.047 38.431 38.487 -0.017 0.000 0.973 466 N HN 0.231 nan 8.380 nan 0.000 0.433 467 N N -0.588 118.102 118.700 -0.016 0.000 2.187 467 N HA 0.233 4.974 4.740 0.001 0.000 0.212 467 N C 0.864 176.376 175.510 0.004 0.000 1.152 467 N CA 0.094 53.145 53.050 0.001 0.000 0.872 467 N CB 0.386 38.875 38.487 0.004 0.000 1.025 467 N HN 0.097 nan 8.380 nan 0.000 0.514 468 A N 0.530 123.349 122.820 -0.000 0.000 2.104 468 A HA -0.137 4.183 4.320 0.001 0.000 0.223 468 A C 1.993 179.613 177.584 0.061 0.000 1.164 468 A CA 1.942 53.999 52.037 0.034 0.000 0.659 468 A CB -0.807 18.279 19.000 0.142 0.000 0.808 468 A HN 0.302 nan 8.150 nan 0.000 0.465 469 G N -1.308 107.528 108.800 0.059 0.000 3.181 469 G HA2 0.259 4.219 3.960 0.001 0.000 0.219 469 G HA3 0.259 4.219 3.960 0.001 0.000 0.219 469 G C 0.455 175.359 174.900 0.008 0.000 1.182 469 G CA -0.144 44.975 45.100 0.033 0.000 0.791 469 G HN 0.464 nan 8.290 nan 0.000 0.537 470 K N 0.674 121.075 120.400 0.001 0.000 2.378 470 K HA 0.413 4.734 4.320 0.001 0.000 0.252 470 K C -0.434 176.154 176.600 -0.020 0.000 0.931 470 K CA -0.745 55.538 56.287 -0.008 0.000 0.794 470 K CB 2.014 34.513 32.500 -0.002 0.000 1.181 470 K HN -0.039 nan 8.250 nan 0.000 0.425 471 D N 0.237 120.619 120.400 -0.029 0.000 3.685 471 D HA -0.292 4.348 4.640 0.001 0.000 0.152 471 D C 0.514 176.773 176.300 -0.069 0.000 0.966 471 D CA 1.115 55.090 54.000 -0.040 0.000 1.085 471 D CB -0.495 40.292 40.800 -0.022 0.000 0.521 471 D HN 0.371 nan 8.370 nan 0.000 0.543 472 L N 1.293 122.481 121.223 -0.059 0.000 2.611 472 L HA 0.454 4.794 4.340 0.001 0.000 0.229 472 L C 1.463 178.300 176.870 -0.055 0.000 1.137 472 L CA 1.667 56.458 54.840 -0.082 0.000 0.901 472 L CB -0.226 41.811 42.059 -0.037 0.000 1.098 472 L HN 0.747 nan 8.230 nan 0.000 0.456 473 G N -1.199 107.579 108.800 -0.036 0.000 2.584 473 G HA2 -0.233 3.727 3.960 0.001 0.000 0.229 473 G HA3 -0.233 3.727 3.960 0.001 0.000 0.229 473 G C -0.291 174.610 174.900 0.001 0.000 1.320 473 G CA -0.293 44.793 45.100 -0.022 0.000 0.891 473 G HN 0.228 nan 8.290 nan 0.000 0.573 474 S N 2.886 118.577 115.700 -0.016 0.000 2.608 474 S HA 0.803 5.274 4.470 0.001 0.000 0.291 474 S C -2.094 172.600 174.600 0.156 0.000 1.146 474 S CA -0.392 57.831 58.200 0.038 0.000 1.043 474 S CB 2.342 65.436 63.200 -0.176 0.000 1.037 474 S HN 0.806 nan 8.310 nan 0.000 0.520 475 P HA 0.331 nan 4.420 nan 0.000 0.285 475 P C -0.891 176.661 177.300 0.419 0.000 1.285 475 P CA -0.679 62.585 63.100 0.273 0.000 0.854 475 P CB 0.745 32.562 31.700 0.194 0.000 1.180 476 V N 3.089 123.197 119.914 0.323 0.000 2.434 476 V HA 0.022 4.142 4.120 0.001 0.000 0.281 476 V C -1.845 174.370 176.094 0.201 0.000 1.005 476 V CA -0.681 61.854 62.300 0.391 0.000 1.089 476 V CB -0.705 31.325 31.823 0.344 0.000 0.978 476 V HN 0.556 nan 8.190 nan 0.000 0.474 477 P HA -0.034 nan 4.420 nan 0.000 0.263 477 P C 0.483 177.727 177.300 -0.093 0.000 1.175 477 P CA 0.100 63.081 63.100 -0.198 0.000 0.761 477 P CB 0.446 31.802 31.700 -0.574 0.000 0.794 478 D N 4.075 124.437 120.400 -0.063 0.000 2.149 478 D HA -0.208 4.433 4.640 0.001 0.000 0.198 478 D C 1.470 177.738 176.300 -0.054 0.000 0.990 478 D CA 1.590 55.572 54.000 -0.030 0.000 0.839 478 D CB -0.514 40.275 40.800 -0.019 0.000 0.948 478 D HN 0.307 nan 8.370 nan 0.000 0.460 479 R N -0.475 119.965 120.500 -0.101 0.000 2.091 479 R HA -0.069 4.271 4.340 0.001 0.000 0.238 479 R C 2.377 178.609 176.300 -0.113 0.000 1.136 479 R CA 1.140 57.177 56.100 -0.106 0.000 0.959 479 R CB -0.363 29.854 30.300 -0.140 0.000 0.856 479 R HN 0.228 nan 8.270 nan 0.000 0.437 480 I N 0.461 120.933 120.570 -0.164 0.000 2.163 480 I HA -0.213 3.957 4.170 0.001 0.000 0.240 480 I C 2.477 178.562 176.117 -0.054 0.000 1.081 480 I CA 1.457 62.648 61.300 -0.183 0.000 1.353 480 I CB -0.549 37.241 38.000 -0.350 0.000 1.054 480 I HN 0.130 nan 8.210 nan 0.000 0.407 481 A N 0.604 123.432 122.820 0.013 0.000 1.948 481 A HA -0.257 4.064 4.320 0.001 0.000 0.220 481 A C 2.082 179.705 177.584 0.066 0.000 1.177 481 A CA 2.190 54.281 52.037 0.091 0.000 0.636 481 A CB -0.870 18.188 19.000 0.097 0.000 0.815 481 A HN 0.497 nan 8.150 nan 0.000 0.449 482 N N -0.063 118.650 118.700 0.021 0.000 2.244 482 N HA -0.093 4.647 4.740 0.001 0.000 0.183 482 N C 1.375 176.894 175.510 0.015 0.000 1.016 482 N CA 1.121 54.181 53.050 0.016 0.000 0.866 482 N CB -0.200 38.284 38.487 -0.004 0.000 0.980 482 N HN 0.437 nan 8.380 nan 0.000 0.430 483 K N 0.636 121.036 120.400 0.001 0.000 2.296 483 K HA 0.110 4.430 4.320 0.001 0.000 0.200 483 K C 1.756 178.382 176.600 0.043 0.000 1.048 483 K CA 0.411 56.697 56.287 -0.001 0.000 0.966 483 K CB 0.123 32.599 32.500 -0.040 0.000 0.754 483 K HN 0.281 nan 8.250 nan 0.000 0.466 484 L N 0.072 121.352 121.223 0.095 0.000 2.556 484 L HA 0.152 4.493 4.340 0.001 0.000 0.226 484 L C 1.220 178.220 176.870 0.217 0.000 1.089 484 L CA -0.367 54.597 54.840 0.207 0.000 0.864 484 L CB 0.056 42.302 42.059 0.311 0.000 1.067 484 L HN 0.010 nan 8.230 nan 0.000 0.477 485 R N 1.821 122.410 120.500 0.148 0.000 2.566 485 R HA -0.141 4.199 4.340 0.001 0.000 0.273 485 R C -0.101 176.241 176.300 0.071 0.000 0.981 485 R CA 0.974 57.144 56.100 0.117 0.000 1.091 485 R CB 0.199 30.545 30.300 0.078 0.000 0.924 485 R HN 0.273 nan 8.270 nan 0.000 0.411 486 D N 0.643 121.078 120.400 0.059 0.000 2.978 486 D HA -0.177 4.464 4.640 0.001 0.000 0.205 486 D C -0.452 175.813 176.300 -0.058 0.000 1.093 486 D CA 1.295 55.298 54.000 0.005 0.000 1.006 486 D CB -0.378 40.420 40.800 -0.003 0.000 1.116 486 D HN 0.561 nan 8.370 nan 0.000 0.419 487 K N 0.660 121.013 120.400 -0.078 0.000 2.168 487 K HA 0.209 4.530 4.320 0.001 0.000 0.258 487 K C 0.626 176.890 176.600 -0.559 0.000 1.010 487 K CA -0.209 55.898 56.287 -0.300 0.000 0.929 487 K CB 0.873 33.173 32.500 -0.334 0.000 0.998 487 K HN -0.045 nan 8.250 nan 0.000 0.479 488 E N 1.838 121.652 120.200 -0.644 0.000 2.146 488 E HA 0.269 4.620 4.350 0.001 0.000 0.282 488 E C -1.024 175.058 176.600 -0.864 0.000 0.989 488 E CA -0.344 55.707 56.400 -0.582 0.000 0.799 488 E CB 0.500 30.020 29.700 -0.299 0.000 1.088 488 E HN 0.225 nan 8.360 nan 0.000 0.397 489 F N 2.231 122.042 119.950 -0.231 0.000 2.520 489 F HA 0.329 4.856 4.527 0.000 0.000 0.322 489 F C 1.513 177.235 175.800 -0.131 0.000 1.103 489 F CA -0.837 57.038 58.000 -0.208 0.000 0.926 489 F CB 1.385 40.175 39.000 -0.350 0.000 1.154 489 F HN 0.149 nan 8.300 nan 0.000 0.453 490 K N 0.607 121.101 120.400 0.156 0.000 2.243 490 K HA 0.102 4.423 4.320 0.001 0.000 0.201 490 K C 0.316 177.050 176.600 0.222 0.000 1.051 490 K CA 0.616 56.989 56.287 0.142 0.000 0.970 490 K CB 0.082 32.646 32.500 0.105 0.000 0.755 490 K HN 0.672 nan 8.250 nan 0.000 0.465 491 S N -1.582 114.294 115.700 0.295 0.000 2.625 491 S HA 0.297 4.767 4.470 0.001 0.000 0.271 491 S C 0.316 175.190 174.600 0.455 0.000 1.161 491 S CA -0.893 57.513 58.200 0.343 0.000 0.820 491 S CB 0.475 63.809 63.200 0.224 0.000 1.137 491 S HN 0.061 nan 8.310 nan 0.000 0.470 492 F N 1.299 121.426 119.950 0.294 0.000 2.293 492 F HA -0.010 4.517 4.527 0.001 0.000 0.300 492 F C 1.612 177.563 175.800 0.252 0.000 1.086 492 F CA 1.727 59.891 58.000 0.273 0.000 1.375 492 F CB -0.117 38.900 39.000 0.029 0.000 1.045 492 F HN 0.659 nan 8.300 nan 0.000 0.516 493 D N 0.518 121.020 120.400 0.170 0.000 2.144 493 D HA -0.183 4.458 4.640 0.001 0.000 0.199 493 D C 1.835 178.137 176.300 0.003 0.000 0.984 493 D CA 1.434 55.479 54.000 0.076 0.000 0.834 493 D CB -0.391 40.486 40.800 0.127 0.000 0.955 493 D HN 0.379 nan 8.370 nan 0.000 0.465 494 D N -0.216 120.222 120.400 0.062 0.000 2.117 494 D HA -0.141 4.499 4.640 0.001 0.000 0.198 494 D C 1.945 178.177 176.300 -0.114 0.000 0.982 494 D CA 0.365 54.404 54.000 0.063 0.000 0.828 494 D CB -0.433 40.486 40.800 0.200 0.000 0.967 494 D HN 0.208 nan 8.370 nan 0.000 0.464 495 F N 2.333 122.005 119.950 -0.464 0.000 2.069 495 F HA -0.201 4.327 4.527 0.001 0.000 0.298 495 F C 2.454 177.884 175.800 -0.617 0.000 1.113 495 F CA 1.599 59.005 58.000 -0.990 0.000 1.214 495 F CB -0.168 38.265 39.000 -0.945 0.000 0.978 495 F HN -0.241 nan 8.300 nan 0.000 0.474 496 R N 0.606 120.721 120.500 -0.642 0.000 2.105 496 R HA -0.201 4.139 4.340 0.001 0.000 0.239 496 R C 2.465 178.663 176.300 -0.170 0.000 1.135 496 R CA 1.627 57.451 56.100 -0.459 0.000 0.967 496 R CB -0.369 29.818 30.300 -0.188 0.000 0.861 496 R HN 0.238 nan 8.270 nan 0.000 0.442 497 K N 0.565 120.898 120.400 -0.112 0.000 2.025 497 K HA -0.118 4.203 4.320 0.001 0.000 0.207 497 K C 1.897 178.475 176.600 -0.036 0.000 1.049 497 K CA 1.120 57.417 56.287 0.016 0.000 0.933 497 K CB 0.023 32.540 32.500 0.028 0.000 0.714 497 K HN 0.024 nan 8.250 nan 0.000 0.438 498 K N 0.357 120.667 120.400 -0.149 0.000 2.026 498 K HA -0.151 4.170 4.320 0.001 0.000 0.208 498 K C 2.095 178.553 176.600 -0.237 0.000 1.048 498 K CA 1.092 57.299 56.287 -0.133 0.000 0.929 498 K CB -0.690 31.782 32.500 -0.046 0.000 0.713 498 K HN 0.147 nan 8.250 nan 0.000 0.439 499 F N 0.060 119.591 119.950 -0.699 0.000 2.063 499 F HA -0.280 4.248 4.527 0.001 0.000 0.298 499 F C 2.010 177.525 175.800 -0.475 0.000 1.109 499 F CA 1.905 59.452 58.000 -0.754 0.000 1.212 499 F CB -0.492 37.804 39.000 -1.174 0.000 0.973 499 F HN 0.096 nan 8.300 nan 0.000 0.480 500 W N 0.621 121.900 121.300 -0.034 0.000 2.425 500 W HA -0.072 4.588 4.660 0.000 0.000 0.277 500 W C 2.375 178.791 176.519 -0.171 0.000 1.231 500 W CA 0.941 58.235 57.345 -0.086 0.000 1.248 500 W CB -0.327 29.139 29.460 0.009 0.000 1.117 500 W HN 0.080 nan 8.180 nan 0.000 0.568 501 E N 0.178 120.401 120.200 0.039 0.000 2.106 501 E HA -0.185 4.165 4.350 0.001 0.000 0.192 501 E C 2.049 178.596 176.600 -0.088 0.000 0.984 501 E CA 0.965 57.357 56.400 -0.012 0.000 0.806 501 E CB -0.041 29.651 29.700 -0.013 0.000 0.750 501 E HN 0.127 nan 8.360 nan 0.000 0.458 502 E N 0.256 120.344 120.200 -0.186 0.000 2.110 502 E HA -0.141 4.210 4.350 0.001 0.000 0.193 502 E C 2.211 178.658 176.600 -0.254 0.000 0.988 502 E CA 0.703 56.964 56.400 -0.232 0.000 0.804 502 E CB -0.147 29.362 29.700 -0.319 0.000 0.745 502 E HN 0.133 nan 8.360 nan 0.000 0.458 503 V N 1.626 121.350 119.914 -0.318 0.000 2.490 503 V HA -0.214 3.906 4.120 0.001 0.000 0.250 503 V C 2.470 178.513 176.094 -0.085 0.000 1.061 503 V CA 1.870 64.034 62.300 -0.227 0.000 1.064 503 V CB -0.709 31.056 31.823 -0.097 0.000 0.670 503 V HN 0.302 nan 8.190 nan 0.000 0.461 504 S N -0.227 115.436 115.700 -0.062 0.000 2.522 504 S HA -0.051 4.420 4.470 0.001 0.000 0.227 504 S C 1.615 176.197 174.600 -0.031 0.000 0.986 504 S CA 0.606 58.787 58.200 -0.032 0.000 0.929 504 S CB -0.228 62.956 63.200 -0.026 0.000 0.769 504 S HN 0.680 nan 8.310 nan 0.000 0.529 505 K N 0.882 121.248 120.400 -0.056 0.000 2.358 505 K HA 0.174 4.495 4.320 0.001 0.000 0.197 505 K C -0.107 176.459 176.600 -0.057 0.000 1.025 505 K CA 0.042 56.300 56.287 -0.049 0.000 1.104 505 K CB 0.194 32.662 32.500 -0.054 0.000 0.855 505 K HN 0.352 nan 8.250 nan 0.000 0.531 506 D N 1.844 122.200 120.400 -0.073 0.000 2.443 506 D HA 0.119 4.760 4.640 0.001 0.000 0.221 506 D C -2.123 174.151 176.300 -0.044 0.000 1.097 506 D CA -2.275 51.676 54.000 -0.082 0.000 0.865 506 D CB 1.740 42.453 40.800 -0.144 0.000 1.034 506 D HN -0.183 nan 8.370 nan 0.000 0.511 507 P HA -0.207 nan 4.420 nan 0.000 0.217 507 P C 1.040 178.340 177.300 -0.000 0.000 1.151 507 P CA 1.169 64.265 63.100 -0.006 0.000 0.849 507 P CB 0.374 32.067 31.700 -0.012 0.000 0.787 508 E N -1.023 119.163 120.200 -0.025 0.000 2.204 508 E HA -0.146 4.204 4.350 0.001 0.000 0.194 508 E C 1.601 178.197 176.600 -0.008 0.000 0.989 508 E CA 1.221 57.605 56.400 -0.026 0.000 0.824 508 E CB -0.875 28.792 29.700 -0.056 0.000 0.756 508 E HN 0.032 nan 8.360 nan 0.000 0.477 509 L N 0.282 121.501 121.223 -0.006 0.000 2.200 509 L HA 0.097 4.438 4.340 0.001 0.000 0.200 509 L C 2.482 179.517 176.870 0.276 0.000 1.072 509 L CA 1.571 56.461 54.840 0.084 0.000 0.787 509 L CB -1.494 40.532 42.059 -0.055 0.000 0.957 509 L HN 0.343 nan 8.230 nan 0.000 0.459 510 S N 1.085 116.904 115.700 0.200 0.000 2.387 510 S HA -0.267 4.204 4.470 0.001 0.000 0.230 510 S C 1.768 176.522 174.600 0.257 0.000 1.035 510 S CA 1.683 60.032 58.200 0.247 0.000 1.014 510 S CB -0.507 62.758 63.200 0.109 0.000 0.836 510 S HN 0.620 nan 8.310 nan 0.000 0.466 511 K N 0.527 121.014 120.400 0.145 0.000 2.439 511 K HA 0.025 4.346 4.320 0.001 0.000 0.197 511 K C 1.743 178.379 176.600 0.060 0.000 1.041 511 K CA 0.949 57.293 56.287 0.095 0.000 0.970 511 K CB -0.319 32.210 32.500 0.049 0.000 0.773 511 K HN 0.490 nan 8.250 nan 0.000 0.479 512 Q N 0.218 120.035 119.800 0.029 0.000 2.365 512 Q HA 0.159 4.499 4.340 0.001 0.000 0.203 512 Q C -0.781 174.952 176.000 -0.445 0.000 0.929 512 Q CA 0.171 55.849 55.803 -0.209 0.000 0.948 512 Q CB 0.053 28.612 28.738 -0.299 0.000 1.043 512 Q HN 0.195 nan 8.270 nan 0.000 0.505 513 F N -0.586 119.409 119.950 0.075 0.000 2.603 513 F HA 0.291 4.819 4.527 0.001 0.000 0.317 513 F C 0.538 176.367 175.800 0.049 0.000 1.066 513 F CA -1.309 56.731 58.000 0.067 0.000 0.941 513 F CB 1.368 40.414 39.000 0.077 0.000 1.291 513 F HN -0.187 nan 8.300 nan 0.000 0.472 514 S N 0.596 116.445 115.700 0.248 0.000 2.608 514 S HA 0.268 4.738 4.470 0.001 0.000 0.261 514 S C 1.212 175.884 174.600 0.120 0.000 1.314 514 S CA -0.560 57.725 58.200 0.141 0.000 0.992 514 S CB 1.173 64.438 63.200 0.109 0.000 0.935 514 S HN 0.757 nan 8.310 nan 0.000 0.564 515 R N 1.538 122.084 120.500 0.076 0.000 2.083 515 R HA -0.192 4.148 4.340 0.001 0.000 0.237 515 R C 2.060 178.386 176.300 0.042 0.000 1.137 515 R CA 2.372 58.505 56.100 0.054 0.000 0.951 515 R CB -1.411 28.911 30.300 0.037 0.000 0.851 515 R HN 0.900 nan 8.270 nan 0.000 0.434 516 N N -0.479 118.245 118.700 0.040 0.000 2.036 516 N HA -0.194 4.546 4.740 0.001 0.000 0.195 516 N C 1.392 176.909 175.510 0.012 0.000 1.037 516 N CA 1.778 54.842 53.050 0.023 0.000 0.855 516 N CB -0.186 38.315 38.487 0.023 0.000 1.033 516 N HN 0.289 nan 8.380 nan 0.000 0.423 517 N N 0.411 119.134 118.700 0.038 0.000 2.166 517 N HA -0.099 4.642 4.740 0.001 0.000 0.186 517 N C 1.098 176.560 175.510 -0.079 0.000 1.019 517 N CA 1.009 54.054 53.050 -0.009 0.000 0.856 517 N CB -0.561 37.983 38.487 0.095 0.000 0.993 517 N HN 0.403 nan 8.380 nan 0.000 0.426 518 N N 0.662 119.354 118.700 -0.013 0.000 2.244 518 N HA -0.085 4.656 4.740 0.001 0.000 0.183 518 N C 0.982 176.471 175.510 -0.035 0.000 1.016 518 N CA 0.869 53.901 53.050 -0.030 0.000 0.866 518 N CB -0.008 38.497 38.487 0.029 0.000 0.980 518 N HN 0.174 nan 8.380 nan 0.000 0.430 519 D N 0.467 120.855 120.400 -0.020 0.000 2.117 519 D HA -0.082 4.558 4.640 0.001 0.000 0.197 519 D C 1.892 178.169 176.300 -0.039 0.000 0.987 519 D CA 0.897 54.884 54.000 -0.020 0.000 0.829 519 D CB -0.090 40.703 40.800 -0.011 0.000 0.961 519 D HN 0.223 nan 8.370 nan 0.000 0.460 520 R N -0.090 120.373 120.500 -0.062 0.000 2.083 520 R HA -0.062 4.279 4.340 0.001 0.000 0.237 520 R C 2.455 178.698 176.300 -0.095 0.000 1.137 520 R CA 1.283 57.330 56.100 -0.088 0.000 0.951 520 R CB -0.260 29.960 30.300 -0.132 0.000 0.851 520 R HN 0.252 nan 8.270 nan 0.000 0.434 521 M N 0.322 119.851 119.600 -0.118 0.000 2.296 521 M HA -0.113 4.367 4.480 0.001 0.000 0.265 521 M C 1.890 178.188 176.300 -0.003 0.000 1.064 521 M CA 1.423 56.688 55.300 -0.059 0.000 1.109 521 M CB -0.098 32.455 32.600 -0.079 0.000 1.396 521 M HN 0.042 nan 8.290 nan 0.000 0.430 522 K N 0.413 120.802 120.400 -0.020 0.000 2.147 522 K HA -0.095 4.226 4.320 0.001 0.000 0.205 522 K C 1.517 178.118 176.600 0.002 0.000 1.049 522 K CA 1.476 57.758 56.287 -0.008 0.000 0.936 522 K CB -0.173 32.321 32.500 -0.010 0.000 0.722 522 K HN 0.388 nan 8.250 nan 0.000 0.446 523 V N -2.790 117.124 119.914 -0.001 0.000 3.249 523 V HA 0.402 4.522 4.120 0.001 0.000 0.338 523 V C 0.704 176.810 176.094 0.020 0.000 1.363 523 V CA 0.214 62.518 62.300 0.006 0.000 1.205 523 V CB -0.275 31.547 31.823 -0.000 0.000 1.164 523 V HN 0.408 nan 8.190 nan 0.000 0.458 524 G N 0.505 109.330 108.800 0.041 0.000 2.143 524 G HA2 -0.250 3.711 3.960 0.001 0.000 0.249 524 G HA3 -0.250 3.711 3.960 0.001 0.000 0.249 524 G C 0.140 175.081 174.900 0.069 0.000 0.981 524 G CA 0.471 45.625 45.100 0.090 0.000 0.665 524 G HN 0.651 nan 8.290 nan 0.000 0.528 525 K N 0.292 120.672 120.400 -0.033 0.000 2.098 525 K HA 0.700 5.020 4.320 0.001 0.000 0.261 525 K C 0.538 176.905 176.600 -0.389 0.000 0.987 525 K CA -0.047 56.166 56.287 -0.124 0.000 0.916 525 K CB 1.605 34.042 32.500 -0.105 0.000 1.039 525 K HN 0.465 nan 8.250 nan 0.000 0.455 526 A N 3.677 126.180 122.820 -0.528 0.000 2.409 526 A HA 0.279 4.600 4.320 0.001 0.000 0.262 526 A C -2.081 175.118 177.584 -0.641 0.000 1.113 526 A CA -1.392 50.017 52.037 -1.047 0.000 0.790 526 A CB -0.301 18.357 19.000 -0.570 0.000 1.046 526 A HN 0.432 nan 8.150 nan 0.000 0.496 527 P HA 0.067 nan 4.420 nan 0.000 0.269 527 P C -0.603 176.708 177.300 0.018 0.000 1.209 527 P CA -0.115 62.830 63.100 -0.258 0.000 0.776 527 P CB 0.559 32.082 31.700 -0.295 0.000 0.876 528 K N 1.574 121.985 120.400 0.017 0.000 2.355 528 K HA 0.166 4.487 4.320 0.001 0.000 0.270 528 K C 0.951 177.533 176.600 -0.030 0.000 1.003 528 K CA 0.259 56.526 56.287 -0.034 0.000 0.957 528 K CB 0.023 32.510 32.500 -0.022 0.000 0.939 528 K HN 0.550 nan 8.250 nan 0.000 0.482 529 T N -0.658 113.689 114.554 -0.345 0.000 2.912 529 T HA 0.382 4.733 4.350 0.001 0.000 0.280 529 T C 0.444 175.045 174.700 -0.165 0.000 0.989 529 T CA -0.950 60.827 62.100 -0.537 0.000 0.995 529 T CB 1.105 69.457 68.868 -0.860 0.000 1.077 529 T HN 0.372 nan 8.240 nan 0.000 0.531 530 R N 0.611 121.070 120.500 -0.068 0.000 2.623 530 R HA 0.145 4.486 4.340 0.001 0.000 0.271 530 R C 1.552 177.815 176.300 -0.061 0.000 1.043 530 R CA 0.086 56.173 56.100 -0.023 0.000 1.083 530 R CB 0.025 30.330 30.300 0.008 0.000 0.974 530 R HN 0.775 nan 8.270 nan 0.000 0.436 531 T N 2.335 116.864 114.554 -0.041 0.000 2.721 531 T HA -0.271 4.080 4.350 0.001 0.000 0.268 531 T C 1.642 176.315 174.700 -0.045 0.000 1.038 531 T CA 2.042 64.115 62.100 -0.045 0.000 1.145 531 T CB -0.127 68.724 68.868 -0.027 0.000 0.858 531 T HN 0.693 nan 8.240 nan 0.000 0.459 532 Q N 0.720 120.499 119.800 -0.035 0.000 2.364 532 Q HA -0.084 4.257 4.340 0.001 0.000 0.209 532 Q C 0.896 176.873 176.000 -0.040 0.000 0.977 532 Q CA 1.244 57.030 55.803 -0.029 0.000 0.885 532 Q CB -0.037 28.691 28.738 -0.017 0.000 0.941 532 Q HN 0.375 nan 8.270 nan 0.000 0.464 533 D N 1.204 121.565 120.400 -0.065 0.000 2.369 533 D HA 0.082 4.722 4.640 0.001 0.000 0.211 533 D C 0.686 176.921 176.300 -0.109 0.000 1.077 533 D CA 0.119 54.068 54.000 -0.084 0.000 0.842 533 D CB 0.690 41.423 40.800 -0.111 0.000 0.947 533 D HN 0.260 nan 8.370 nan 0.000 0.509 534 V N -1.259 118.595 119.914 -0.099 0.000 3.385 534 V HA 0.515 4.635 4.120 0.001 0.000 0.301 534 V C 0.376 176.437 176.094 -0.055 0.000 1.082 534 V CA -0.592 61.653 62.300 -0.093 0.000 1.085 534 V CB 1.584 33.359 31.823 -0.080 0.000 1.152 534 V HN -0.047 nan 8.190 nan 0.000 0.465 535 S N 1.004 116.677 115.700 -0.044 0.000 2.721 535 S HA 0.627 5.098 4.470 0.001 0.000 0.264 535 S C 0.240 174.826 174.600 -0.024 0.000 1.161 535 S CA 0.578 58.763 58.200 -0.026 0.000 1.113 535 S CB 0.004 63.197 63.200 -0.012 0.000 1.079 535 S HN 2.615 nan 8.310 nan 0.000 0.479 536 G N 4.971 113.757 108.800 -0.023 0.000 2.596 536 G HA2 -0.313 3.648 3.960 0.001 0.000 0.295 536 G HA3 -0.313 3.648 3.960 0.001 0.000 0.295 536 G C 0.459 175.345 174.900 -0.024 0.000 1.240 536 G CA 0.689 45.777 45.100 -0.020 0.000 0.985 536 G HN 0.709 nan 8.290 nan 0.000 0.555 537 K N 0.756 121.144 120.400 -0.020 0.000 2.487 537 K HA 0.124 4.444 4.320 0.001 0.000 0.192 537 K C 1.056 177.642 176.600 -0.023 0.000 1.027 537 K CA 0.201 56.475 56.287 -0.021 0.000 1.054 537 K CB 0.117 32.607 32.500 -0.016 0.000 0.824 537 K HN 0.309 nan 8.250 nan 0.000 0.510 538 R N 1.061 121.547 120.500 -0.023 0.000 2.235 538 R HA 0.051 4.391 4.340 0.001 0.000 0.338 538 R C 0.368 176.639 176.300 -0.047 0.000 1.087 538 R CA 0.042 56.130 56.100 -0.021 0.000 0.948 538 R CB 0.604 30.902 30.300 -0.004 0.000 1.099 538 R HN 0.071 nan 8.270 nan 0.000 0.483 539 T N -2.247 112.269 114.554 -0.065 0.000 3.228 539 T HA 0.130 4.481 4.350 0.001 0.000 0.278 539 T C 0.296 174.900 174.700 -0.160 0.000 1.014 539 T CA -0.478 61.559 62.100 -0.105 0.000 0.904 539 T CB 0.183 69.002 68.868 -0.082 0.000 1.110 539 T HN 0.378 nan 8.240 nan 0.000 0.541 540 S N 0.271 115.881 115.700 -0.151 0.000 2.595 540 S HA 0.744 5.215 4.470 0.001 0.000 0.281 540 S C -0.672 173.842 174.600 -0.143 0.000 1.117 540 S CA -0.967 57.121 58.200 -0.186 0.000 0.873 540 S CB 0.727 63.855 63.200 -0.120 0.000 1.108 540 S HN 0.131 nan 8.310 nan 0.000 0.477 541 F N 1.986 121.913 119.950 -0.038 0.000 2.629 541 F HA 0.224 4.751 4.527 0.001 0.000 0.377 541 F C 1.352 177.265 175.800 0.188 0.000 1.101 541 F CA 0.657 58.701 58.000 0.074 0.000 1.301 541 F CB 0.276 39.343 39.000 0.113 0.000 1.062 541 F HN 0.610 nan 8.300 nan 0.000 0.583 542 E N 2.827 123.257 120.200 0.383 0.000 2.281 542 E HA 0.541 4.892 4.350 0.001 0.000 0.262 542 E C -1.082 175.709 176.600 0.318 0.000 0.933 542 E CA -1.055 55.568 56.400 0.371 0.000 0.809 542 E CB 2.132 32.071 29.700 0.398 0.000 1.242 542 E HN 0.386 nan 8.360 nan 0.000 0.418 543 L N 2.059 123.479 121.223 0.328 0.000 2.282 543 L HA 0.346 4.687 4.340 0.001 0.000 0.288 543 L C -0.312 176.673 176.870 0.191 0.000 1.033 543 L CA -0.598 54.374 54.840 0.222 0.000 0.807 543 L CB 0.578 42.807 42.059 0.284 0.000 1.209 543 L HN 0.532 nan 8.230 nan 0.000 0.423 544 H N 2.967 121.999 119.070 -0.063 0.000 2.472 544 H HA 0.382 4.939 4.556 0.001 0.000 0.338 544 H C -0.891 174.424 175.328 -0.022 0.000 1.133 544 H CA -0.471 55.544 56.048 -0.054 0.000 1.216 544 H CB 1.383 30.964 29.762 -0.303 0.000 1.497 544 H HN 0.443 nan 8.280 nan 0.000 0.500 545 E N 2.974 122.630 120.200 -0.907 0.000 2.202 545 E HA 0.160 4.510 4.350 0.001 0.000 0.272 545 E C -0.532 175.585 176.600 -0.805 0.000 0.951 545 E CA -0.893 55.101 56.400 -0.677 0.000 0.813 545 E CB 1.674 31.076 29.700 -0.497 0.000 1.151 545 E HN 0.614 nan 8.360 nan 0.000 0.398 546 E N 2.193 122.207 120.200 -0.310 0.000 2.055 546 E HA 0.230 4.581 4.350 0.001 0.000 0.274 546 E C -0.475 176.083 176.600 -0.070 0.000 0.949 546 E CA -0.464 55.890 56.400 -0.076 0.000 0.775 546 E CB 1.082 30.790 29.700 0.013 0.000 1.097 546 E HN 0.181 nan 8.360 nan 0.000 0.404 556 Y N 1.613 121.833 120.300 -0.133 0.000 2.658 556 Y HA 0.615 5.166 4.550 0.001 0.000 0.276 556 Y C 0.779 176.557 175.900 -0.203 0.000 1.167 556 Y CA -0.805 57.130 58.100 -0.275 0.000 1.230 556 Y CB 0.230 38.615 38.460 -0.126 0.000 1.144 556 Y HN 0.303 nan 8.280 nan 0.000 0.529 557 D N 0.884 121.244 120.400 -0.067 0.000 2.517 557 D HA 0.084 4.724 4.640 0.001 0.000 0.220 557 D C 1.095 177.377 176.300 -0.030 0.000 1.158 557 D CA 0.134 54.119 54.000 -0.024 0.000 0.992 557 D CB 0.189 40.967 40.800 -0.037 0.000 1.058 557 D HN 0.311 nan 8.370 nan 0.000 0.516 558 M N 0.734 120.341 119.600 0.012 0.000 2.514 558 M HA -0.157 4.324 4.480 0.001 0.000 0.259 558 M C 0.644 176.987 176.300 0.073 0.000 1.073 558 M CA 1.006 56.348 55.300 0.070 0.000 1.049 558 M CB 0.120 32.825 32.600 0.174 0.000 1.392 558 M HN 0.205 nan 8.290 nan 0.000 0.466 559 D N -0.249 120.179 120.400 0.046 0.000 2.354 559 D HA 0.010 4.650 4.640 0.001 0.000 0.209 559 D C 0.883 177.200 176.300 0.028 0.000 1.015 559 D CA 0.629 54.657 54.000 0.047 0.000 0.867 559 D CB -0.014 40.809 40.800 0.040 0.000 0.933 559 D HN 0.381 nan 8.370 nan 0.000 0.520 560 N N -0.204 118.496 118.700 -0.001 0.000 2.280 560 N HA 0.163 4.903 4.740 0.001 0.000 0.192 560 N C 0.176 175.660 175.510 -0.043 0.000 1.109 560 N CA 0.093 53.126 53.050 -0.028 0.000 0.855 560 N CB 1.136 39.583 38.487 -0.066 0.000 0.974 560 N HN 0.169 nan 8.380 nan 0.000 0.482 561 I N 0.362 120.922 120.570 -0.018 0.000 2.437 561 I HA 0.329 4.500 4.170 0.001 0.000 0.298 561 I C 0.052 176.192 176.117 0.039 0.000 0.984 561 I CA -0.610 60.683 61.300 -0.012 0.000 1.214 561 I CB 1.503 39.507 38.000 0.007 0.000 1.365 561 I HN -0.043 nan 8.210 nan 0.000 0.469 562 S N 4.429 120.158 115.700 0.048 0.000 2.588 562 S HA 0.694 5.165 4.470 0.001 0.000 0.275 562 S C -1.007 173.616 174.600 0.039 0.000 1.130 562 S CA -0.830 57.411 58.200 0.068 0.000 0.855 562 S CB 1.860 65.111 63.200 0.084 0.000 1.116 562 S HN 0.231 nan 8.310 nan 0.000 0.472 563 V N 2.132 122.068 119.914 0.037 0.000 2.407 563 V HA 0.758 4.878 4.120 0.001 0.000 0.278 563 V C 0.088 176.206 176.094 0.040 0.000 1.037 563 V CA -0.260 62.068 62.300 0.046 0.000 0.900 563 V CB 0.676 32.480 31.823 -0.032 0.000 0.983 563 V HN 1.130 nan 8.190 nan 0.000 0.459 564 V N 1.388 121.363 119.914 0.102 0.000 3.159 564 V HA 0.800 4.921 4.120 0.001 0.000 0.308 564 V C -0.055 176.159 176.094 0.200 0.000 1.190 564 V CA -0.633 61.718 62.300 0.085 0.000 1.037 564 V CB 1.917 33.680 31.823 -0.100 0.000 1.060 564 V HN 0.848 nan 8.190 nan 0.000 0.437 565 T N -0.661 113.980 114.554 0.146 0.000 2.899 565 T HA 0.465 4.815 4.350 0.001 0.000 0.295 565 T C -1.724 172.997 174.700 0.034 0.000 1.033 565 T CA -1.008 61.104 62.100 0.020 0.000 1.084 565 T CB 1.142 69.989 68.868 -0.036 0.000 0.979 565 T HN 0.595 nan 8.240 nan 0.000 0.532 566 P HA -0.157 nan 4.420 nan 0.000 0.213 566 P C 1.638 178.974 177.300 0.061 0.000 1.170 566 P CA 1.353 64.484 63.100 0.052 0.000 0.902 566 P CB 0.037 31.725 31.700 -0.020 0.000 0.789 567 K N -0.325 120.079 120.400 0.007 0.000 2.044 567 K HA -0.265 4.055 4.320 0.001 0.000 0.210 567 K C 2.309 178.930 176.600 0.034 0.000 1.049 567 K CA 1.773 58.067 56.287 0.012 0.000 0.927 567 K CB -0.286 32.208 32.500 -0.011 0.000 0.713 567 K HN -0.209 nan 8.250 nan 0.000 0.443 568 R N 0.211 120.732 120.500 0.035 0.000 2.092 568 R HA -0.110 4.231 4.340 0.001 0.000 0.231 568 R C 2.077 178.420 176.300 0.071 0.000 1.119 568 R CA 2.071 58.188 56.100 0.030 0.000 0.970 568 R CB -0.797 29.509 30.300 0.010 0.000 0.864 568 R HN 0.537 nan 8.270 nan 0.000 0.440 569 H N -1.066 118.007 119.070 0.005 0.000 2.352 569 H HA -0.115 4.442 4.556 0.001 0.000 0.299 569 H C 1.566 176.938 175.328 0.073 0.000 1.097 569 H CA 1.364 57.433 56.048 0.035 0.000 1.311 569 H CB 0.125 29.956 29.762 0.114 0.000 1.377 569 H HN 0.147 nan 8.280 nan 0.000 0.504 570 I N 1.277 121.946 120.570 0.166 0.000 2.099 570 I HA -0.301 3.869 4.170 0.001 0.000 0.239 570 I C 1.923 178.084 176.117 0.073 0.000 1.066 570 I CA 1.585 62.933 61.300 0.081 0.000 1.324 570 I CB -0.471 37.552 38.000 0.039 0.000 1.037 570 I HN 0.328 nan 8.210 nan 0.000 0.401 571 D N 0.187 120.613 120.400 0.043 0.000 2.123 571 D HA -0.180 4.461 4.640 0.001 0.000 0.196 571 D C 2.365 178.659 176.300 -0.010 0.000 0.992 571 D CA 1.390 55.398 54.000 0.014 0.000 0.833 571 D CB -0.324 40.476 40.800 -0.000 0.000 0.954 571 D HN 0.352 nan 8.370 nan 0.000 0.455 572 I N 0.537 121.081 120.570 -0.044 0.000 2.208 572 I HA -0.266 3.904 4.170 0.001 0.000 0.245 572 I C 2.244 178.256 176.117 -0.176 0.000 1.097 572 I CA 1.140 62.344 61.300 -0.159 0.000 1.363 572 I CB -0.328 37.474 38.000 -0.329 0.000 1.051 572 I HN 0.151 nan 8.210 nan 0.000 0.413 573 H N 1.179 120.258 119.070 0.014 0.000 2.495 573 H HA 0.029 4.586 4.556 0.001 0.000 0.287 573 H C 1.188 176.515 175.328 -0.002 0.000 1.033 573 H CA 0.531 56.588 56.048 0.014 0.000 1.307 573 H CB 0.053 29.808 29.762 -0.012 0.000 1.401 573 H HN 0.466 nan 8.280 nan 0.000 0.555 574 R N 0.000 120.548 120.500 0.081 0.000 2.786 574 R HA 0.000 4.341 4.340 0.001 0.000 0.208 574 R CA 0.000 56.127 56.100 0.045 0.000 0.921 574 R CB 0.000 30.320 30.300 0.033 0.000 0.687 574 R HN 0.000 nan 8.270 nan 0.000 0.535