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 2trc_1_G DATA FIRST_RESID 501 DATA SEQUENCE MPVINIEDLT EKDKLKMEVD QLKKEVTLER MLVSKCCEEF RDYVEERSGE DATA SEQUENCE DPLVKGIPED KNPFKELK 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 501 M HA 0.000 nan 4.480 nan 0.000 0.227 501 M C 0.000 176.300 176.300 0.000 0.000 1.140 501 M CA 0.000 55.300 55.300 0.001 0.000 0.988 501 M CB 0.000 32.600 32.600 0.000 0.000 1.302 502 P HA 0.403 nan 4.420 nan 0.000 0.272 502 P C -0.355 176.945 177.300 0.000 0.000 1.223 502 P CA -0.569 62.531 63.100 0.000 0.000 0.784 502 P CB 0.680 32.381 31.700 0.001 0.000 0.923 503 V N 0.696 120.610 119.914 0.000 0.000 2.385 503 V HA 0.411 4.531 4.120 0.000 0.000 0.269 503 V C 0.138 176.232 176.094 0.000 0.000 1.043 503 V CA -0.729 61.571 62.300 0.000 0.000 0.906 503 V CB -0.270 31.553 31.823 0.000 0.000 0.995 503 V HN 0.439 nan 8.190 nan 0.000 0.467 504 I N 2.458 123.028 120.570 0.000 0.000 2.428 504 I HA 0.634 4.804 4.170 0.000 0.000 0.296 504 I C -0.075 176.042 176.117 0.000 0.000 0.985 504 I CA -0.389 60.911 61.300 0.000 0.000 1.260 504 I CB 1.337 39.338 38.000 0.000 0.000 1.389 504 I HN 0.835 nan 8.210 nan 0.000 0.484 505 N N 5.948 124.648 118.700 0.000 0.000 2.537 505 N HA 0.344 5.084 4.740 0.000 0.000 0.281 505 N C -1.313 174.197 175.510 -0.000 0.000 1.097 505 N CA -0.656 52.394 53.050 -0.000 0.000 0.964 505 N CB 1.671 40.158 38.487 -0.000 0.000 1.588 505 N HN 0.490 nan 8.380 nan 0.000 0.511 506 I N 2.052 122.622 120.570 -0.000 0.000 2.532 506 I HA 0.146 4.316 4.170 0.000 0.000 0.292 506 I C 1.376 177.493 176.117 -0.000 0.000 1.014 506 I CA -0.092 61.208 61.300 -0.000 0.000 1.340 506 I CB 1.193 39.193 38.000 -0.000 0.000 1.422 506 I HN 0.647 nan 8.210 nan 0.000 0.528 507 E N 2.451 122.650 120.200 -0.000 0.000 2.512 507 E HA -0.093 4.257 4.350 0.000 0.000 0.195 507 E C 0.431 177.031 176.600 -0.000 0.000 1.083 507 E CA 0.191 56.591 56.400 -0.000 0.000 0.873 507 E CB -0.288 29.412 29.700 -0.000 0.000 0.897 507 E HN 0.647 nan 8.360 nan 0.000 0.514 508 D N -0.395 120.005 120.400 -0.000 0.000 2.494 508 D HA -0.010 4.630 4.640 0.000 0.000 0.249 508 D C 0.313 176.612 176.300 -0.000 0.000 1.223 508 D CA -0.008 53.992 54.000 -0.000 0.000 0.865 508 D CB -0.467 40.333 40.800 -0.000 0.000 0.974 508 D HN 0.021 nan 8.370 nan 0.000 0.491 509 L N 0.328 121.551 121.223 -0.001 0.000 2.436 509 L HA 0.300 4.640 4.340 0.000 0.000 0.265 509 L C 1.278 178.148 176.870 -0.001 0.000 1.168 509 L CA -0.882 53.958 54.840 -0.001 0.000 0.815 509 L CB 0.626 42.685 42.059 -0.001 0.000 1.109 509 L HN 0.110 nan 8.230 nan 0.000 0.462 510 T N -2.527 112.026 114.554 -0.001 0.000 2.849 510 T HA 0.154 4.504 4.350 0.000 0.000 0.284 510 T C 0.870 175.570 174.700 -0.001 0.000 1.004 510 T CA -0.622 61.478 62.100 -0.001 0.000 1.021 510 T CB 1.290 70.157 68.868 -0.001 0.000 1.013 510 T HN 0.599 nan 8.240 nan 0.000 0.527 511 E N 0.339 120.538 120.200 -0.001 0.000 2.070 511 E HA -0.149 4.201 4.350 0.000 0.000 0.197 511 E C 2.093 178.693 176.600 -0.001 0.000 1.004 511 E CA 1.655 58.055 56.400 -0.001 0.000 0.805 511 E CB -0.188 29.512 29.700 -0.001 0.000 0.744 511 E HN 0.816 nan 8.360 nan 0.000 0.451 512 K N 0.478 120.877 120.400 -0.001 0.000 2.148 512 K HA -0.180 4.140 4.320 0.000 0.000 0.204 512 K C 1.148 177.747 176.600 -0.001 0.000 1.050 512 K CA 1.531 57.817 56.287 -0.001 0.000 0.942 512 K CB 0.038 32.537 32.500 -0.001 0.000 0.724 512 K HN 0.030 nan 8.250 nan 0.000 0.446 513 D N 1.066 121.466 120.400 -0.001 0.000 2.144 513 D HA -0.128 4.512 4.640 0.000 0.000 0.199 513 D C 1.624 177.924 176.300 -0.001 0.000 0.984 513 D CA 1.204 55.204 54.000 -0.001 0.000 0.834 513 D CB 0.129 40.929 40.800 -0.001 0.000 0.955 513 D HN 0.326 nan 8.370 nan 0.000 0.465 514 K N 0.036 120.435 120.400 -0.001 0.000 2.076 514 K HA 0.061 4.381 4.320 0.000 0.000 0.204 514 K C 2.337 178.936 176.600 -0.001 0.000 1.051 514 K CA 0.198 56.484 56.287 -0.001 0.000 0.949 514 K CB 0.004 32.503 32.500 -0.001 0.000 0.726 514 K HN 0.089 nan 8.250 nan 0.000 0.443 515 L N 1.444 122.666 121.223 -0.001 0.000 2.083 515 L HA -0.221 4.119 4.340 0.000 0.000 0.209 515 L C 2.206 179.075 176.870 -0.001 0.000 1.083 515 L CA 1.422 56.261 54.840 -0.002 0.000 0.752 515 L CB -0.215 41.843 42.059 -0.001 0.000 0.899 515 L HN 0.155 nan 8.230 nan 0.000 0.433 516 K N -0.278 120.121 120.400 -0.001 0.000 1.978 516 K HA -0.201 4.119 4.320 0.000 0.000 0.214 516 K C 2.066 178.665 176.600 -0.001 0.000 1.049 516 K CA 1.682 57.969 56.287 -0.001 0.000 0.939 516 K CB -0.256 32.244 32.500 -0.001 0.000 0.721 516 K HN 0.195 nan 8.250 nan 0.000 0.441 517 M N 0.710 120.309 119.600 -0.001 0.000 2.195 517 M HA -0.229 4.251 4.480 0.000 0.000 0.260 517 M C 2.284 178.583 176.300 -0.002 0.000 1.066 517 M CA 1.536 56.836 55.300 -0.001 0.000 1.089 517 M CB -0.344 32.255 32.600 -0.001 0.000 1.377 517 M HN 0.249 nan 8.290 nan 0.000 0.411 518 E N 0.683 120.882 120.200 -0.002 0.000 2.031 518 E HA -0.186 4.164 4.350 0.000 0.000 0.193 518 E C 1.952 178.550 176.600 -0.002 0.000 0.994 518 E CA 1.975 58.374 56.400 -0.002 0.000 0.800 518 E CB 0.004 29.702 29.700 -0.002 0.000 0.752 518 E HN 0.461 nan 8.360 nan 0.000 0.447 519 V N -0.295 119.618 119.914 -0.002 0.000 2.490 519 V HA -0.227 3.893 4.120 0.000 0.000 0.250 519 V C 1.668 177.761 176.094 -0.002 0.000 1.061 519 V CA 2.137 64.436 62.300 -0.002 0.000 1.064 519 V CB -0.604 31.218 31.823 -0.002 0.000 0.670 519 V HN 0.141 nan 8.190 nan 0.000 0.461 520 D N 0.225 120.624 120.400 -0.002 0.000 2.078 520 D HA -0.216 4.424 4.640 0.000 0.000 0.193 520 D C 2.210 178.509 176.300 -0.002 0.000 0.990 520 D CA 2.163 56.162 54.000 -0.001 0.000 0.827 520 D CB -0.273 40.526 40.800 -0.001 0.000 0.975 520 D HN 0.564 nan 8.370 nan 0.000 0.451 521 Q N 0.887 120.686 119.800 -0.002 0.000 2.096 521 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 521 Q C 2.286 178.285 176.000 -0.002 0.000 0.982 521 Q CA 1.046 56.847 55.803 -0.002 0.000 0.850 521 Q CB -0.630 28.106 28.738 -0.002 0.000 0.901 521 Q HN 0.294 nan 8.270 nan 0.000 0.422 522 L N -0.156 121.065 121.223 -0.002 0.000 2.187 522 L HA -0.211 4.129 4.340 0.000 0.000 0.213 522 L C 2.218 179.087 176.870 -0.002 0.000 1.100 522 L CA 1.430 56.268 54.840 -0.003 0.000 0.765 522 L CB -0.206 41.852 42.059 -0.003 0.000 0.904 522 L HN 0.206 nan 8.230 nan 0.000 0.437 523 K N -0.305 120.094 120.400 -0.002 0.000 2.076 523 K HA -0.182 4.138 4.320 0.000 0.000 0.204 523 K C 2.118 178.717 176.600 -0.002 0.000 1.051 523 K CA 0.989 57.275 56.287 -0.002 0.000 0.949 523 K CB -0.053 32.446 32.500 -0.002 0.000 0.726 523 K HN 0.097 nan 8.250 nan 0.000 0.443 524 K N 1.746 122.145 120.400 -0.002 0.000 2.063 524 K HA -0.197 4.123 4.320 0.000 0.000 0.208 524 K C 1.694 178.293 176.600 -0.002 0.000 1.048 524 K CA 1.669 57.955 56.287 -0.002 0.000 0.928 524 K CB 0.105 32.604 32.500 -0.002 0.000 0.713 524 K HN 0.135 nan 8.250 nan 0.000 0.442 525 E N -0.072 120.127 120.200 -0.002 0.000 2.204 525 E HA -0.141 4.209 4.350 0.000 0.000 0.194 525 E C 1.882 178.480 176.600 -0.003 0.000 0.989 525 E CA 1.043 57.442 56.400 -0.003 0.000 0.824 525 E CB 0.138 29.836 29.700 -0.003 0.000 0.756 525 E HN 0.117 nan 8.360 nan 0.000 0.477 526 V N 1.350 121.262 119.914 -0.003 0.000 2.427 526 V HA -0.210 3.910 4.120 0.000 0.000 0.248 526 V C 2.517 178.610 176.094 -0.002 0.000 1.051 526 V CA 2.086 64.385 62.300 -0.002 0.000 1.048 526 V CB -0.790 31.032 31.823 -0.002 0.000 0.666 526 V HN 0.470 nan 8.190 nan 0.000 0.456 527 T N -1.659 112.894 114.554 -0.002 0.000 3.215 527 T HA 0.068 4.418 4.350 0.000 0.000 0.254 527 T C 0.451 175.150 174.700 -0.001 0.000 1.149 527 T CA -0.014 62.085 62.100 -0.001 0.000 1.042 527 T CB -0.468 68.399 68.868 -0.001 0.000 0.966 527 T HN 0.179 nan 8.240 nan 0.000 0.534 528 L N 2.632 123.854 121.223 -0.002 0.000 2.360 528 L HA 0.362 4.702 4.340 0.000 0.000 0.276 528 L C -0.233 176.636 176.870 -0.001 0.000 1.121 528 L CA -0.200 54.639 54.840 -0.002 0.000 0.845 528 L CB 0.444 42.502 42.059 -0.002 0.000 1.143 528 L HN 0.064 nan 8.230 nan 0.000 0.452 529 E N 5.774 125.974 120.200 -0.001 0.000 2.259 529 E HA 0.271 4.621 4.350 0.000 0.000 0.281 529 E C -0.420 176.180 176.600 -0.000 0.000 1.037 529 E CA -0.056 56.344 56.400 -0.000 0.000 0.854 529 E CB 0.795 30.495 29.700 0.001 0.000 1.051 529 E HN 0.565 nan 8.360 nan 0.000 0.409 530 R N 1.747 122.247 120.500 -0.001 0.000 2.643 530 R HA 0.533 4.873 4.340 0.000 0.000 0.272 530 R C 0.301 176.601 176.300 0.001 0.000 0.995 530 R CA -0.714 55.385 56.100 -0.001 0.000 1.032 530 R CB 1.613 31.911 30.300 -0.003 0.000 1.126 530 R HN 0.388 nan 8.270 nan 0.000 0.505 531 M N 1.932 121.533 119.600 0.001 0.000 2.472 531 M HA 0.289 4.769 4.480 0.000 0.000 0.331 531 M C -0.952 175.349 176.300 0.003 0.000 1.170 531 M CA -1.145 54.157 55.300 0.004 0.000 1.009 531 M CB 1.391 33.995 32.600 0.007 0.000 1.672 531 M HN 0.429 nan 8.290 nan 0.000 0.453 532 L N 4.718 125.943 121.223 0.004 0.000 2.455 532 L HA 0.067 4.407 4.340 0.000 0.000 0.272 532 L C 1.143 178.015 176.870 0.003 0.000 1.174 532 L CA 0.317 55.158 54.840 0.003 0.000 0.869 532 L CB 1.194 43.255 42.059 0.005 0.000 1.130 532 L HN 0.745 nan 8.230 nan 0.000 0.474 533 V N 1.667 121.579 119.914 -0.003 0.000 2.453 533 V HA -0.225 3.895 4.120 0.000 0.000 0.252 533 V C 2.183 178.278 176.094 0.001 0.000 1.068 533 V CA 1.972 64.268 62.300 -0.007 0.000 1.070 533 V CB -1.076 30.737 31.823 -0.018 0.000 0.664 533 V HN 1.016 nan 8.190 nan 0.000 0.461 534 S N 0.811 116.514 115.700 0.005 0.000 2.353 534 S HA -0.335 4.135 4.470 0.000 0.000 0.222 534 S C 2.111 176.725 174.600 0.023 0.000 1.035 534 S CA 2.352 60.560 58.200 0.012 0.000 1.025 534 S CB -0.538 62.668 63.200 0.011 0.000 0.902 534 S HN 0.738 nan 8.310 nan 0.000 0.440 535 K N 0.393 120.806 120.400 0.022 0.000 2.209 535 K HA 0.037 4.357 4.320 0.000 0.000 0.204 535 K C 2.086 178.710 176.600 0.040 0.000 1.048 535 K CA 1.578 57.883 56.287 0.028 0.000 0.940 535 K CB -0.893 31.620 32.500 0.022 0.000 0.729 535 K HN 0.527 nan 8.250 nan 0.000 0.451 536 C N -0.693 118.629 119.300 0.036 0.000 2.476 536 C HA -0.050 4.410 4.460 0.000 0.000 0.278 536 C C 2.732 177.776 174.990 0.090 0.000 1.274 536 C CA 0.500 59.549 59.018 0.051 0.000 1.713 536 C CB -0.991 26.764 27.740 0.025 0.000 2.039 536 C HN 0.627 nan 8.230 nan 0.000 0.484 537 C N 0.748 120.086 119.300 0.064 0.000 2.413 537 C HA -0.132 4.328 4.460 0.000 0.000 0.276 537 C C 2.558 177.629 174.990 0.136 0.000 1.236 537 C CA 1.175 60.246 59.018 0.088 0.000 1.735 537 C CB -1.477 26.284 27.740 0.035 0.000 2.031 537 C HN 0.631 nan 8.230 nan 0.000 0.474 538 E N 0.529 120.783 120.200 0.091 0.000 2.097 538 E HA -0.248 4.102 4.350 0.000 0.000 0.196 538 E C 2.022 178.684 176.600 0.103 0.000 1.000 538 E CA 1.477 57.927 56.400 0.084 0.000 0.804 538 E CB -0.220 29.513 29.700 0.055 0.000 0.740 538 E HN 0.676 nan 8.360 nan 0.000 0.454 539 E N -0.265 120.000 120.200 0.109 0.000 2.150 539 E HA -0.156 4.194 4.350 0.000 0.000 0.193 539 E C 1.734 178.420 176.600 0.144 0.000 0.985 539 E CA 0.540 57.005 56.400 0.108 0.000 0.814 539 E CB -0.082 29.669 29.700 0.085 0.000 0.752 539 E HN 0.198 nan 8.360 nan 0.000 0.466 540 F N 1.903 121.878 119.950 0.042 0.000 2.084 540 F HA -0.161 4.366 4.527 0.000 0.000 0.296 540 F C 2.505 178.358 175.800 0.089 0.000 1.111 540 F CA 1.381 59.412 58.000 0.051 0.000 1.224 540 F CB 0.026 39.038 39.000 0.021 0.000 0.991 540 F HN -0.177 nan 8.300 nan 0.000 0.471 541 R N 0.850 121.516 120.500 0.276 0.000 2.083 541 R HA -0.251 4.089 4.340 0.000 0.000 0.237 541 R C 1.824 178.162 176.300 0.063 0.000 1.137 541 R CA 2.456 58.657 56.100 0.168 0.000 0.951 541 R CB -1.347 29.037 30.300 0.140 0.000 0.851 541 R HN 0.409 nan 8.270 nan 0.000 0.434 542 D N -0.725 119.714 120.400 0.067 0.000 2.106 542 D HA -0.242 4.398 4.640 0.000 0.000 0.191 542 D C 1.961 178.266 176.300 0.008 0.000 0.997 542 D CA 1.765 55.787 54.000 0.036 0.000 0.834 542 D CB -0.336 40.494 40.800 0.051 0.000 0.956 542 D HN 0.369 nan 8.370 nan 0.000 0.448 543 Y N 0.173 120.404 120.300 -0.114 0.000 2.128 543 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 543 Y C 2.063 177.855 175.900 -0.180 0.000 1.154 543 Y CA 1.468 59.476 58.100 -0.153 0.000 1.149 543 Y CB -0.344 37.989 38.460 -0.211 0.000 0.976 543 Y HN -0.053 nan 8.280 nan 0.000 0.505 544 V N 0.304 120.174 119.914 -0.073 0.000 2.379 544 V HA -0.235 3.885 4.120 0.000 0.000 0.245 544 V C 2.304 178.336 176.094 -0.103 0.000 1.044 544 V CA 2.102 64.333 62.300 -0.116 0.000 1.036 544 V CB -0.581 31.149 31.823 -0.155 0.000 0.664 544 V HN 0.432 nan 8.190 nan 0.000 0.453 545 E N 0.684 120.844 120.200 -0.066 0.000 2.051 545 E HA -0.272 4.078 4.350 0.000 0.000 0.192 545 E C 2.168 178.724 176.600 -0.073 0.000 0.991 545 E CA 1.623 57.996 56.400 -0.045 0.000 0.799 545 E CB -0.047 29.643 29.700 -0.016 0.000 0.748 545 E HN 0.865 nan 8.360 nan 0.000 0.449 546 E N -0.420 119.716 120.200 -0.107 0.000 2.482 546 E HA -0.125 4.225 4.350 0.000 0.000 0.196 546 E C 1.760 178.268 176.600 -0.154 0.000 1.047 546 E CA 0.443 56.773 56.400 -0.118 0.000 0.869 546 E CB 0.122 29.749 29.700 -0.123 0.000 0.836 546 E HN 0.098 nan 8.360 nan 0.000 0.520 547 R N 0.364 120.745 120.500 -0.198 0.000 2.344 547 R HA 0.094 4.434 4.340 0.000 0.000 0.209 547 R C 2.246 178.476 176.300 -0.117 0.000 0.886 547 R CA 0.774 56.755 56.100 -0.199 0.000 1.040 547 R CB 0.442 30.537 30.300 -0.341 0.000 1.114 547 R HN 0.218 nan 8.270 nan 0.000 0.547 548 S N -0.094 115.553 115.700 -0.088 0.000 2.399 548 S HA -0.093 4.377 4.470 0.000 0.000 0.231 548 S C 2.059 176.638 174.600 -0.035 0.000 1.022 548 S CA 1.129 59.301 58.200 -0.047 0.000 0.983 548 S CB -0.454 62.730 63.200 -0.027 0.000 0.803 548 S HN 0.403 nan 8.310 nan 0.000 0.480 549 G N 0.841 109.616 108.800 -0.041 0.000 2.470 549 G HA2 -0.115 3.845 3.960 0.000 0.000 0.220 549 G HA3 -0.115 3.845 3.960 0.000 0.000 0.220 549 G C 1.294 176.178 174.900 -0.028 0.000 1.121 549 G CA 0.797 45.879 45.100 -0.030 0.000 0.766 549 G HN 0.586 nan 8.290 nan 0.000 0.553 550 E N -0.153 120.025 120.200 -0.036 0.000 2.498 550 E HA 0.096 4.446 4.350 0.000 0.000 0.203 550 E C -0.023 176.565 176.600 -0.021 0.000 1.013 550 E CA -0.412 55.970 56.400 -0.029 0.000 0.927 550 E CB 0.221 29.897 29.700 -0.040 0.000 1.012 550 E HN 0.155 nan 8.360 nan 0.000 0.482 551 D N 0.415 120.803 120.400 -0.020 0.000 2.371 551 D HA 0.002 4.642 4.640 0.000 0.000 0.256 551 D C -1.734 174.567 176.300 0.001 0.000 1.193 551 D CA -1.816 52.179 54.000 -0.008 0.000 0.881 551 D CB 1.548 42.345 40.800 -0.006 0.000 1.143 551 D HN -0.008 nan 8.370 nan 0.000 0.473 552 P HA -0.059 nan 4.420 nan 0.000 0.218 552 P C 1.320 178.629 177.300 0.015 0.000 1.149 552 P CA 0.842 63.953 63.100 0.017 0.000 0.817 552 P CB 0.249 31.967 31.700 0.030 0.000 0.785 553 L N -2.132 119.098 121.223 0.012 0.000 2.554 553 L HA 0.006 4.346 4.340 0.000 0.000 0.226 553 L C 1.909 178.783 176.870 0.007 0.000 1.137 553 L CA 0.376 55.220 54.840 0.007 0.000 0.863 553 L CB -0.324 41.738 42.059 0.005 0.000 0.985 553 L HN -0.109 nan 8.230 nan 0.000 0.451 554 V N -0.725 119.193 119.914 0.007 0.000 2.436 554 V HA -0.031 4.089 4.120 0.000 0.000 0.240 554 V C 2.222 178.318 176.094 0.004 0.000 1.040 554 V CA 1.115 63.419 62.300 0.006 0.000 1.052 554 V CB -0.057 31.768 31.823 0.003 0.000 0.707 554 V HN 0.282 nan 8.190 nan 0.000 0.469 555 K N 0.174 120.576 120.400 0.003 0.000 2.284 555 K HA 0.338 4.658 4.320 0.000 0.000 0.198 555 K C 0.926 177.529 176.600 0.005 0.000 1.048 555 K CA 0.988 57.276 56.287 0.002 0.000 0.987 555 K CB 0.275 32.775 32.500 -0.000 0.000 0.800 555 K HN 0.540 nan 8.250 nan 0.000 0.486 556 G N 1.436 110.240 108.800 0.008 0.000 2.650 556 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 556 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 556 G C -0.830 174.080 174.900 0.015 0.000 1.205 556 G CA -0.915 44.192 45.100 0.011 0.000 0.781 556 G HN 0.056 nan 8.290 nan 0.000 0.648 557 I N 1.673 122.256 120.570 0.022 0.000 2.377 557 I HA 0.345 4.515 4.170 0.000 0.000 0.293 557 I C -1.896 174.235 176.117 0.024 0.000 0.987 557 I CA -2.050 59.267 61.300 0.028 0.000 1.185 557 I CB 1.926 39.955 38.000 0.047 0.000 1.341 557 I HN 0.218 nan 8.210 nan 0.000 0.455 558 P HA 0.036 nan 4.420 nan 0.000 0.267 558 P C 0.524 177.835 177.300 0.018 0.000 1.205 558 P CA -0.104 63.005 63.100 0.014 0.000 0.765 558 P CB 0.752 32.457 31.700 0.009 0.000 0.828 559 E N 1.994 122.205 120.200 0.018 0.000 2.233 559 E HA -0.252 4.098 4.350 0.000 0.000 0.199 559 E C 0.836 177.445 176.600 0.016 0.000 1.004 559 E CA 1.773 58.185 56.400 0.020 0.000 0.819 559 E CB -0.333 29.378 29.700 0.018 0.000 0.738 559 E HN 0.395 nan 8.360 nan 0.000 0.478 560 D N -0.792 119.614 120.400 0.009 0.000 2.249 560 D HA 0.016 4.656 4.640 0.000 0.000 0.205 560 D C 0.827 177.127 176.300 0.000 0.000 0.962 560 D CA 0.737 54.739 54.000 0.003 0.000 0.860 560 D CB 0.175 40.975 40.800 0.000 0.000 0.955 560 D HN 0.144 nan 8.370 nan 0.000 0.505 561 K N 0.193 120.596 120.400 0.005 0.000 2.437 561 K HA 0.085 4.405 4.320 0.000 0.000 0.198 561 K C 0.193 176.801 176.600 0.014 0.000 1.024 561 K CA -0.181 56.108 56.287 0.005 0.000 1.148 561 K CB 0.197 32.701 32.500 0.007 0.000 0.860 561 K HN -0.079 nan 8.250 nan 0.000 0.515 562 N N 1.536 120.249 118.700 0.022 0.000 2.457 562 N HA 0.140 4.880 4.740 0.000 0.000 0.250 562 N C -2.218 173.297 175.510 0.008 0.000 0.982 562 N CA -2.325 50.757 53.050 0.052 0.000 0.941 562 N CB 1.604 40.139 38.487 0.081 0.000 1.120 562 N HN -0.193 nan 8.380 nan 0.000 0.505 563 P HA -0.025 nan 4.420 nan 0.000 0.219 563 P C 0.019 177.056 177.300 -0.438 0.000 1.146 563 P CA 1.195 64.119 63.100 -0.294 0.000 0.808 563 P CB 0.044 31.467 31.700 -0.463 0.000 0.779 564 F N -0.836 119.115 119.950 0.001 0.000 2.730 564 F HA 0.219 4.746 4.527 0.000 0.000 0.295 564 F C 1.196 176.996 175.800 0.001 0.000 1.143 564 F CA -0.757 57.243 58.000 0.001 0.000 1.367 564 F CB -0.508 38.492 39.000 0.002 0.000 0.970 564 F HN -0.250 nan 8.300 nan 0.000 0.514 565 K N 1.976 122.432 120.400 0.093 0.000 2.494 565 K HA -0.105 4.215 4.320 0.000 0.000 0.273 565 K C 0.663 177.297 176.600 0.056 0.000 0.970 565 K CA -0.187 56.139 56.287 0.064 0.000 0.963 565 K CB 0.392 32.907 32.500 0.026 0.000 0.913 565 K HN 0.225 nan 8.250 nan 0.000 0.502 566 E N 3.723 123.950 120.200 0.046 0.000 2.734 566 E HA -0.146 4.204 4.350 0.000 0.000 0.235 566 E C -0.483 176.132 176.600 0.026 0.000 1.107 566 E CA -0.227 56.195 56.400 0.036 0.000 0.951 566 E CB 0.110 29.825 29.700 0.026 0.000 0.955 566 E HN 0.339 nan 8.360 nan 0.000 0.515 567 L N 5.473 126.714 121.223 0.029 0.000 2.628 567 L HA -0.038 4.302 4.340 0.000 0.000 0.274 567 L C -0.366 176.510 176.870 0.011 0.000 1.209 567 L CA 1.401 56.252 54.840 0.018 0.000 0.930 567 L CB 0.002 42.076 42.059 0.024 0.000 1.183 567 L HN 0.526 nan 8.230 nan 0.000 0.492 568 K N 0.000 120.403 120.400 0.005 0.000 0.000 568 K HA 0.000 4.320 4.320 0.000 0.000 0.000 568 K CA 0.000 56.289 56.287 0.003 0.000 0.000 568 K CB 0.000 32.502 32.500 0.003 0.000 0.000 568 K HN 0.000 nan 8.250 nan 0.000 0.000