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 3nau_1_B DATA FIRST_RESID 446 DATA SEQUENCE KTKEQIAHLK ASFLQSQFPD DAEVYRLIEV TGLARSEIKK WFSDHRYRCQ DATA SEQUENCE RGIVHI 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 446 K HA 0.000 nan 4.320 nan 0.000 0.191 446 K C 0.000 176.602 176.600 0.004 0.000 0.988 446 K CA 0.000 56.289 56.287 0.004 0.000 0.838 446 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 447 T N -0.069 114.491 114.554 0.011 0.000 2.816 447 T HA 0.266 4.612 4.350 -0.007 0.000 0.282 447 T C 1.048 175.752 174.700 0.007 0.000 0.993 447 T CA -0.506 61.600 62.100 0.010 0.000 0.994 447 T CB 1.121 70.000 68.868 0.018 0.000 1.025 447 T HN 0.600 nan 8.240 nan 0.000 0.529 448 K N 0.327 120.727 120.400 -0.001 0.000 2.148 448 K HA -0.085 4.231 4.320 -0.007 0.000 0.204 448 K C 2.215 178.805 176.600 -0.017 0.000 1.050 448 K CA 1.282 57.563 56.287 -0.011 0.000 0.942 448 K CB -0.105 32.386 32.500 -0.015 0.000 0.724 448 K HN 0.607 nan 8.250 nan 0.000 0.446 449 E N 1.259 121.457 120.200 -0.003 0.000 2.031 449 E HA -0.181 4.164 4.350 -0.007 0.000 0.193 449 E C 2.046 178.674 176.600 0.048 0.000 0.994 449 E CA 1.328 57.727 56.400 -0.001 0.000 0.800 449 E CB -0.049 29.677 29.700 0.044 0.000 0.752 449 E HN 0.261 nan 8.360 nan 0.000 0.447 450 Q N -0.002 119.853 119.800 0.091 0.000 2.050 450 Q HA -0.131 4.205 4.340 -0.007 0.000 0.202 450 Q C 2.302 178.356 176.000 0.090 0.000 0.980 450 Q CA 1.319 57.199 55.803 0.129 0.000 0.840 450 Q CB -0.234 28.548 28.738 0.073 0.000 0.898 450 Q HN 0.320 nan 8.270 nan 0.000 0.424 451 I N 0.652 121.242 120.570 0.033 0.000 2.335 451 I HA -0.290 3.876 4.170 -0.007 0.000 0.251 451 I C 2.363 178.479 176.117 -0.002 0.000 1.129 451 I CA 0.826 62.132 61.300 0.008 0.000 1.402 451 I CB -0.376 37.616 38.000 -0.014 0.000 1.069 451 I HN 0.185 nan 8.210 nan 0.000 0.424 452 A N 0.254 123.049 122.820 -0.042 0.000 1.902 452 A HA -0.234 4.082 4.320 -0.007 0.000 0.217 452 A C 2.213 179.738 177.584 -0.097 0.000 1.181 452 A CA 1.541 53.516 52.037 -0.104 0.000 0.623 452 A CB -0.839 18.042 19.000 -0.199 0.000 0.818 452 A HN 0.409 nan 8.150 nan 0.000 0.443 453 H N -0.228 118.858 119.070 0.026 0.000 2.389 453 H HA -0.013 4.538 4.556 -0.008 0.000 0.299 453 H C 2.080 177.439 175.328 0.052 0.000 1.081 453 H CA 1.590 57.659 56.048 0.035 0.000 1.345 453 H CB -0.290 29.489 29.762 0.027 0.000 1.393 453 H HN 0.422 nan 8.280 nan 0.000 0.520 454 L N 0.393 121.712 121.223 0.160 0.000 2.093 454 L HA -0.142 4.193 4.340 -0.007 0.000 0.208 454 L C 2.680 179.631 176.870 0.135 0.000 1.085 454 L CA 1.117 56.030 54.840 0.122 0.000 0.755 454 L CB -0.263 41.835 42.059 0.065 0.000 0.904 454 L HN 0.132 nan 8.230 nan 0.000 0.435 455 K N 0.403 120.860 120.400 0.095 0.000 2.025 455 K HA -0.135 4.180 4.320 -0.007 0.000 0.207 455 K C 2.214 178.923 176.600 0.182 0.000 1.049 455 K CA 1.188 57.546 56.287 0.118 0.000 0.933 455 K CB -0.080 32.452 32.500 0.054 0.000 0.714 455 K HN 0.228 nan 8.250 nan 0.000 0.438 456 A N 0.432 123.328 122.820 0.127 0.000 1.908 456 A HA -0.203 4.113 4.320 -0.007 0.000 0.218 456 A C 2.195 179.876 177.584 0.161 0.000 1.181 456 A CA 2.269 54.381 52.037 0.125 0.000 0.627 456 A CB -0.922 18.126 19.000 0.079 0.000 0.818 456 A HN 0.411 nan 8.150 nan 0.000 0.445 457 S N -1.744 114.060 115.700 0.173 0.000 2.345 457 S HA -0.137 4.328 4.470 -0.007 0.000 0.220 457 S C 1.750 176.462 174.600 0.187 0.000 1.031 457 S CA 1.476 59.774 58.200 0.163 0.000 0.996 457 S CB -0.509 62.783 63.200 0.154 0.000 0.882 457 S HN 0.572 nan 8.310 nan 0.000 0.445 458 F N 1.969 121.967 119.950 0.080 0.000 2.126 458 F HA -0.023 4.496 4.527 -0.013 0.000 0.299 458 F C 1.719 177.576 175.800 0.094 0.000 1.096 458 F CA 1.532 59.576 58.000 0.073 0.000 1.255 458 F CB -0.174 38.860 39.000 0.058 0.000 0.997 458 F HN 0.194 nan 8.300 nan 0.000 0.479 459 L N -0.379 121.004 121.223 0.267 0.000 2.492 459 L HA -0.087 4.249 4.340 -0.007 0.000 0.223 459 L C 2.190 179.206 176.870 0.244 0.000 1.132 459 L CA 0.294 55.279 54.840 0.242 0.000 0.850 459 L CB -0.728 41.572 42.059 0.401 0.000 0.966 459 L HN 0.234 nan 8.230 nan 0.000 0.454 460 Q N 0.580 120.491 119.800 0.185 0.000 2.028 460 Q HA -0.288 4.047 4.340 -0.007 0.000 0.213 460 Q C 2.130 178.243 176.000 0.188 0.000 1.017 460 Q CA 2.579 58.493 55.803 0.186 0.000 0.875 460 Q CB -0.290 28.512 28.738 0.108 0.000 0.962 460 Q HN 0.581 nan 8.270 nan 0.000 0.413 461 S N -0.363 115.395 115.700 0.097 0.000 2.650 461 S HA -0.004 4.461 4.470 -0.007 0.000 0.219 461 S C 1.205 175.906 174.600 0.168 0.000 0.960 461 S CA 0.194 58.457 58.200 0.106 0.000 0.925 461 S CB 0.140 63.379 63.200 0.065 0.000 0.775 461 S HN 0.306 nan 8.310 nan 0.000 0.525 462 Q N -0.073 119.767 119.800 0.066 0.000 2.425 462 Q HA 0.228 4.564 4.340 -0.007 0.000 0.204 462 Q C -0.657 175.140 176.000 -0.339 0.000 0.933 462 Q CA 0.401 56.178 55.803 -0.044 0.000 0.939 462 Q CB -0.005 28.547 28.738 -0.311 0.000 1.044 462 Q HN 0.698 nan 8.270 nan 0.000 0.513 463 F N 2.049 122.076 119.950 0.129 0.000 2.471 463 F HA 0.303 4.828 4.527 -0.004 0.000 0.318 463 F C -2.042 173.725 175.800 -0.056 0.000 1.308 463 F CA -2.465 55.553 58.000 0.030 0.000 1.162 463 F CB 0.664 39.689 39.000 0.042 0.000 1.383 463 F HN -0.125 nan 8.300 nan 0.000 0.552 464 P HA 0.006 nan 4.420 nan 0.000 0.264 464 P C -0.318 176.942 177.300 -0.068 0.000 1.193 464 P CA -0.028 62.988 63.100 -0.140 0.000 0.763 464 P CB 0.724 32.173 31.700 -0.418 0.000 0.810 465 D N 1.377 121.767 120.400 -0.016 0.000 2.360 465 D HA -0.018 4.617 4.640 -0.007 0.000 0.242 465 D C 0.631 176.920 176.300 -0.019 0.000 1.184 465 D CA -0.424 53.572 54.000 -0.006 0.000 0.930 465 D CB 0.168 40.972 40.800 0.007 0.000 1.161 465 D HN 0.292 nan 8.370 nan 0.000 0.447 466 D N -0.533 119.861 120.400 -0.010 0.000 2.371 466 D HA -0.032 4.603 4.640 -0.007 0.000 0.221 466 D C 1.632 177.949 176.300 0.028 0.000 0.986 466 D CA 0.740 54.740 54.000 -0.000 0.000 0.899 466 D CB -0.452 40.346 40.800 -0.003 0.000 0.902 466 D HN 0.417 nan 8.370 nan 0.000 0.530 467 A N 0.600 123.432 122.820 0.020 0.000 1.897 467 A HA -0.150 4.166 4.320 -0.007 0.000 0.215 467 A C 2.197 179.841 177.584 0.100 0.000 1.181 467 A CA 1.049 53.120 52.037 0.055 0.000 0.620 467 A CB -0.398 18.616 19.000 0.023 0.000 0.821 467 A HN 0.061 nan 8.150 nan 0.000 0.443 468 E N 0.104 120.326 120.200 0.036 0.000 2.072 468 E HA -0.098 4.247 4.350 -0.007 0.000 0.191 468 E C 2.154 178.746 176.600 -0.014 0.000 0.985 468 E CA 1.340 57.744 56.400 0.008 0.000 0.801 468 E CB -0.339 29.343 29.700 -0.030 0.000 0.750 468 E HN 0.318 nan 8.360 nan 0.000 0.452 469 V N 0.695 120.591 119.914 -0.030 0.000 2.427 469 V HA -0.242 3.874 4.120 -0.007 0.000 0.248 469 V C 2.242 178.348 176.094 0.019 0.000 1.051 469 V CA 1.767 64.038 62.300 -0.048 0.000 1.048 469 V CB -0.768 31.018 31.823 -0.063 0.000 0.666 469 V HN 0.310 nan 8.190 nan 0.000 0.456 470 Y N 1.197 121.467 120.300 -0.051 0.000 2.114 470 Y HA -0.300 4.246 4.550 -0.007 0.000 0.282 470 Y C 2.864 178.743 175.900 -0.035 0.000 1.165 470 Y CA 2.248 60.326 58.100 -0.037 0.000 1.148 470 Y CB -0.166 38.277 38.460 -0.029 0.000 0.972 470 Y HN 0.016 nan 8.280 nan 0.000 0.504 471 R N 0.255 120.720 120.500 -0.059 0.000 2.105 471 R HA -0.184 4.152 4.340 -0.007 0.000 0.239 471 R C 2.138 178.346 176.300 -0.154 0.000 1.135 471 R CA 1.839 57.856 56.100 -0.138 0.000 0.967 471 R CB -0.434 29.854 30.300 -0.021 0.000 0.861 471 R HN 0.470 nan 8.270 nan 0.000 0.442 472 L N 0.095 121.253 121.223 -0.109 0.000 2.072 472 L HA -0.145 4.191 4.340 -0.007 0.000 0.205 472 L C 2.371 179.165 176.870 -0.126 0.000 1.079 472 L CA 0.951 55.728 54.840 -0.104 0.000 0.752 472 L CB -0.280 41.735 42.059 -0.073 0.000 0.906 472 L HN 0.176 nan 8.230 nan 0.000 0.436 473 I N 0.302 120.791 120.570 -0.135 0.000 2.127 473 I HA -0.338 3.828 4.170 -0.007 0.000 0.241 473 I C 2.641 178.655 176.117 -0.170 0.000 1.075 473 I CA 2.002 63.223 61.300 -0.133 0.000 1.334 473 I CB -0.382 37.549 38.000 -0.115 0.000 1.040 473 I HN 0.403 nan 8.210 nan 0.000 0.405 474 E N 0.160 120.199 120.200 -0.269 0.000 2.347 474 E HA -0.143 4.203 4.350 -0.007 0.000 0.196 474 E C 2.002 178.503 176.600 -0.166 0.000 1.008 474 E CA 0.943 57.193 56.400 -0.250 0.000 0.852 474 E CB -0.047 29.423 29.700 -0.383 0.000 0.783 474 E HN 0.373 nan 8.360 nan 0.000 0.505 475 V N 1.337 121.161 119.914 -0.150 0.000 3.307 475 V HA -0.050 4.066 4.120 -0.007 0.000 0.253 475 V C 2.043 178.077 176.094 -0.102 0.000 1.149 475 V CA 1.760 63.993 62.300 -0.112 0.000 1.112 475 V CB 0.656 32.417 31.823 -0.103 0.000 0.777 475 V HN 0.640 nan 8.190 nan 0.000 0.464 476 T N -4.705 109.784 114.554 -0.108 0.000 2.978 476 T HA 0.291 4.637 4.350 -0.007 0.000 0.248 476 T C 1.615 176.265 174.700 -0.083 0.000 1.018 476 T CA 1.091 63.130 62.100 -0.102 0.000 1.026 476 T CB 0.787 69.579 68.868 -0.126 0.000 1.032 476 T HN 1.072 nan 8.240 nan 0.000 0.485 477 G N 1.683 110.435 108.800 -0.081 0.000 2.162 477 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.260 477 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.260 477 G C -0.052 174.820 174.900 -0.048 0.000 0.976 477 G CA 0.372 45.435 45.100 -0.061 0.000 0.655 477 G HN 0.674 nan 8.290 nan 0.000 0.533 478 L N 0.659 121.850 121.223 -0.054 0.000 2.418 478 L HA 0.669 5.005 4.340 -0.007 0.000 0.265 478 L C 1.297 178.154 176.870 -0.021 0.000 1.143 478 L CA -0.314 54.505 54.840 -0.035 0.000 0.809 478 L CB 0.927 42.959 42.059 -0.046 0.000 1.124 478 L HN 0.313 nan 8.230 nan 0.000 0.456 479 A N 1.959 124.778 122.820 -0.001 0.000 2.406 479 A HA 0.165 4.481 4.320 -0.007 0.000 0.243 479 A C 1.339 178.932 177.584 0.015 0.000 1.082 479 A CA -0.118 51.924 52.037 0.009 0.000 0.786 479 A CB 0.223 19.234 19.000 0.018 0.000 1.029 479 A HN 0.936 nan 8.150 nan 0.000 0.495 480 R N 0.605 121.115 120.500 0.017 0.000 2.113 480 R HA -0.203 4.133 4.340 -0.007 0.000 0.244 480 R C 2.279 178.600 176.300 0.034 0.000 1.142 480 R CA 2.586 58.698 56.100 0.020 0.000 0.953 480 R CB -0.390 29.924 30.300 0.023 0.000 0.860 480 R HN 0.926 nan 8.270 nan 0.000 0.438 481 S N -0.455 115.269 115.700 0.040 0.000 2.402 481 S HA -0.137 4.328 4.470 -0.007 0.000 0.229 481 S C 1.837 176.484 174.600 0.079 0.000 1.021 481 S CA 1.233 59.465 58.200 0.054 0.000 0.974 481 S CB -0.111 63.116 63.200 0.045 0.000 0.800 481 S HN 0.422 nan 8.310 nan 0.000 0.484 482 E N 1.476 121.720 120.200 0.073 0.000 2.106 482 E HA 0.043 4.389 4.350 -0.007 0.000 0.192 482 E C 1.734 178.424 176.600 0.151 0.000 0.984 482 E CA 1.151 57.610 56.400 0.098 0.000 0.806 482 E CB -0.464 29.275 29.700 0.065 0.000 0.750 482 E HN 0.694 nan 8.360 nan 0.000 0.458 483 I N 0.015 120.657 120.570 0.120 0.000 2.252 483 I HA -0.218 3.948 4.170 -0.007 0.000 0.245 483 I C 2.071 178.367 176.117 0.299 0.000 1.102 483 I CA 0.891 62.295 61.300 0.172 0.000 1.385 483 I CB -0.099 37.936 38.000 0.057 0.000 1.064 483 I HN -0.012 nan 8.210 nan 0.000 0.414 484 K N 0.968 121.473 120.400 0.174 0.000 2.057 484 K HA -0.209 4.107 4.320 -0.007 0.000 0.207 484 K C 2.036 178.780 176.600 0.241 0.000 1.049 484 K CA 1.303 57.692 56.287 0.170 0.000 0.931 484 K CB -0.209 32.346 32.500 0.092 0.000 0.714 484 K HN -0.063 nan 8.250 nan 0.000 0.440 485 K N -0.497 120.031 120.400 0.213 0.000 2.097 485 K HA -0.155 4.161 4.320 -0.007 0.000 0.206 485 K C 1.876 178.628 176.600 0.254 0.000 1.049 485 K CA 1.381 57.782 56.287 0.189 0.000 0.933 485 K CB -0.601 31.985 32.500 0.143 0.000 0.717 485 K HN 0.316 nan 8.250 nan 0.000 0.442 486 W N -0.128 121.257 121.300 0.140 0.000 2.354 486 W HA -0.165 4.493 4.660 -0.005 0.000 0.315 486 W C 1.506 178.104 176.519 0.131 0.000 1.206 486 W CA 1.764 59.180 57.345 0.119 0.000 1.290 486 W CB -0.415 29.058 29.460 0.021 0.000 1.152 486 W HN 0.051 nan 8.180 nan 0.000 0.489 487 F N 1.498 121.708 119.950 0.433 0.000 2.046 487 F HA -0.328 4.198 4.527 -0.001 0.000 0.297 487 F C 3.080 178.895 175.800 0.026 0.000 1.123 487 F CA 2.763 60.906 58.000 0.239 0.000 1.199 487 F CB -1.364 37.753 39.000 0.194 0.000 0.972 487 F HN -0.032 nan 8.300 nan 0.000 0.474 488 S N -0.224 115.621 115.700 0.242 0.000 2.372 488 S HA -0.270 4.196 4.470 -0.007 0.000 0.227 488 S C 1.795 176.435 174.600 0.067 0.000 1.044 488 S CA 1.764 60.041 58.200 0.128 0.000 1.050 488 S CB -0.873 62.400 63.200 0.121 0.000 0.901 488 S HN 0.356 nan 8.310 nan 0.000 0.447 489 D N 1.300 121.718 120.400 0.029 0.000 2.123 489 D HA -0.083 4.553 4.640 -0.007 0.000 0.196 489 D C 1.834 178.047 176.300 -0.144 0.000 0.992 489 D CA 1.544 55.517 54.000 -0.045 0.000 0.833 489 D CB -0.559 40.187 40.800 -0.090 0.000 0.954 489 D HN 0.614 nan 8.370 nan 0.000 0.455 490 H N -0.146 118.684 119.070 -0.399 0.000 2.512 490 H HA 0.191 4.744 4.556 -0.005 0.000 0.279 490 H C 1.994 177.169 175.328 -0.255 0.000 0.999 490 H CA 0.481 56.240 56.048 -0.480 0.000 1.283 490 H CB 0.262 29.429 29.762 -0.991 0.000 1.421 490 H HN 0.008 nan 8.280 nan 0.000 0.554 491 R N -0.494 119.972 120.500 -0.056 0.000 2.075 491 R HA -0.166 4.170 4.340 -0.007 0.000 0.232 491 R C 1.780 178.098 176.300 0.030 0.000 1.126 491 R CA 1.519 57.604 56.100 -0.025 0.000 0.963 491 R CB -0.481 29.801 30.300 -0.030 0.000 0.858 491 R HN 0.419 nan 8.270 nan 0.000 0.435 492 Y N 1.709 121.969 120.300 -0.067 0.000 2.145 492 Y HA -0.217 4.331 4.550 -0.003 0.000 0.286 492 Y C 2.372 178.227 175.900 -0.075 0.000 1.145 492 Y CA 1.527 59.595 58.100 -0.053 0.000 1.148 492 Y CB 0.016 38.444 38.460 -0.054 0.000 0.981 492 Y HN -0.112 nan 8.280 nan 0.000 0.507 493 R N -0.735 119.649 120.500 -0.193 0.000 2.081 493 R HA -0.203 4.133 4.340 -0.007 0.000 0.235 493 R C 2.571 178.740 176.300 -0.219 0.000 1.131 493 R CA 1.295 57.224 56.100 -0.284 0.000 0.960 493 R CB -1.199 28.935 30.300 -0.277 0.000 0.856 493 R HN 0.486 nan 8.270 nan 0.000 0.436 494 C N 1.057 120.272 119.300 -0.142 0.000 2.413 494 C HA -0.128 4.328 4.460 -0.007 0.000 0.278 494 C C 2.738 177.688 174.990 -0.067 0.000 1.224 494 C CA 0.990 59.974 59.018 -0.057 0.000 1.732 494 C CB -0.652 27.096 27.740 0.012 0.000 2.050 494 C HN 0.457 nan 8.230 nan 0.000 0.463 495 Q N 0.016 119.765 119.800 -0.085 0.000 2.124 495 Q HA -0.118 4.218 4.340 -0.007 0.000 0.202 495 Q C 2.439 178.313 176.000 -0.210 0.000 0.977 495 Q CA 1.259 57.001 55.803 -0.102 0.000 0.850 495 Q CB -0.422 28.282 28.738 -0.055 0.000 0.901 495 Q HN 0.653 nan 8.270 nan 0.000 0.429 496 R N -0.465 119.855 120.500 -0.300 0.000 2.075 496 R HA -0.066 4.270 4.340 -0.007 0.000 0.232 496 R C 2.263 178.447 176.300 -0.194 0.000 1.126 496 R CA 1.192 57.099 56.100 -0.322 0.000 0.963 496 R CB -1.107 28.992 30.300 -0.334 0.000 0.858 496 R HN 0.344 nan 8.270 nan 0.000 0.435 497 G N 1.459 110.182 108.800 -0.129 0.000 2.459 497 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.217 497 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.217 497 G C 1.618 176.467 174.900 -0.085 0.000 1.183 497 G CA 0.697 45.756 45.100 -0.068 0.000 0.776 497 G HN 0.243 nan 8.290 nan 0.000 0.552 498 I N 0.275 120.778 120.570 -0.112 0.000 2.286 498 I HA -0.145 4.021 4.170 -0.007 0.000 0.248 498 I C 2.693 178.716 176.117 -0.156 0.000 1.115 498 I CA 0.470 61.694 61.300 -0.125 0.000 1.392 498 I CB -0.112 37.811 38.000 -0.128 0.000 1.065 498 I HN 0.047 nan 8.210 nan 0.000 0.418 499 V N -0.053 119.711 119.914 -0.251 0.000 2.488 499 V HA -0.209 3.907 4.120 -0.007 0.000 0.246 499 V C 2.006 177.915 176.094 -0.309 0.000 1.046 499 V CA 1.579 63.674 62.300 -0.342 0.000 1.053 499 V CB -0.685 30.815 31.823 -0.539 0.000 0.679 499 V HN 0.441 nan 8.190 nan 0.000 0.458 500 H N -1.631 117.401 119.070 -0.063 0.000 2.586 500 H HA 0.428 4.977 4.556 -0.012 0.000 0.273 500 H C 0.679 175.979 175.328 -0.047 0.000 0.997 500 H CA 0.001 56.017 56.048 -0.054 0.000 1.177 500 H CB 0.719 30.444 29.762 -0.061 0.000 1.471 500 H HN 0.337 nan 8.280 nan 0.000 0.538 501 I N 0.000 120.591 120.570 0.034 0.000 0.000 501 I HA 0.000 4.166 4.170 -0.007 0.000 0.000 501 I CA 0.000 61.307 61.300 0.011 0.000 0.000 501 I CB 0.000 37.999 38.000 -0.002 0.000 0.000 501 I HN 0.000 nan 8.210 nan 0.000 0.000