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 1tbg_1_G DATA FIRST_RESID 501 DATA SEQUENCE APVINIEDLT EKDKLKMEVD QLKKEVTLER MLVSKCCEEF RDYVEERSGE DATA SEQUENCE DPLVKGIPED KNPFK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 501 A C 0.000 177.584 177.584 -0.000 0.000 1.274 501 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 501 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 502 P HA 0.810 nan 4.420 nan 0.000 0.340 502 P C -0.981 176.319 177.300 0.000 0.000 1.299 502 P CA 0.607 63.707 63.100 0.000 0.000 0.813 502 P CB 0.266 31.966 31.700 0.000 0.000 1.911 503 V N -0.663 119.251 119.914 0.000 0.000 2.378 503 V HA 0.673 4.793 4.120 0.000 0.000 0.288 503 V C -0.033 176.060 176.094 -0.000 0.000 1.016 503 V CA -0.806 61.494 62.300 0.000 0.000 0.840 503 V CB 0.293 32.116 31.823 0.000 0.000 0.994 503 V HN 0.751 nan 8.190 nan 0.000 0.431 504 I N 0.949 121.519 120.570 -0.000 0.000 2.740 504 I HA 0.644 4.814 4.170 0.000 0.000 0.303 504 I C -0.556 175.561 176.117 -0.000 0.000 1.044 504 I CA -0.719 60.581 61.300 -0.000 0.000 1.064 504 I CB 2.295 40.295 38.000 -0.000 0.000 1.249 504 I HN 0.631 nan 8.210 nan 0.000 0.433 505 N N 4.756 123.456 118.700 -0.000 0.000 2.426 505 N HA 0.245 4.985 4.740 0.000 0.000 0.275 505 N C 0.675 176.185 175.510 -0.000 0.000 1.019 505 N CA -0.555 52.495 53.050 -0.000 0.000 0.941 505 N CB 1.632 40.119 38.487 -0.000 0.000 1.123 505 N HN 0.680 nan 8.380 nan 0.000 0.486 506 I N 2.843 123.412 120.570 -0.001 0.000 2.286 506 I HA -0.192 3.978 4.170 0.000 0.000 0.248 506 I C 2.200 178.317 176.117 -0.001 0.000 1.115 506 I CA 1.073 62.373 61.300 -0.001 0.000 1.392 506 I CB -1.009 36.990 38.000 -0.001 0.000 1.065 506 I HN 0.735 nan 8.210 nan 0.000 0.418 507 E N 0.959 121.158 120.200 -0.001 0.000 2.209 507 E HA -0.246 4.104 4.350 0.000 0.000 0.196 507 E C 0.931 177.530 176.600 -0.001 0.000 0.993 507 E CA 1.239 57.638 56.400 -0.001 0.000 0.819 507 E CB 0.109 29.809 29.700 -0.000 0.000 0.745 507 E HN 0.443 nan 8.360 nan 0.000 0.477 508 D N -0.004 120.396 120.400 -0.001 0.000 2.363 508 D HA 0.039 4.679 4.640 0.000 0.000 0.226 508 D C 0.112 176.411 176.300 -0.001 0.000 1.020 508 D CA 0.417 54.417 54.000 -0.000 0.000 0.892 508 D CB 0.064 40.864 40.800 -0.000 0.000 0.900 508 D HN 0.197 nan 8.370 nan 0.000 0.531 509 L N 0.288 121.510 121.223 -0.001 0.000 2.295 509 L HA 0.307 4.647 4.340 0.000 0.000 0.285 509 L C 0.767 177.636 176.870 -0.001 0.000 1.035 509 L CA -0.394 54.446 54.840 -0.001 0.000 0.806 509 L CB 1.816 43.874 42.059 -0.001 0.000 1.214 509 L HN -0.208 nan 8.230 nan 0.000 0.426 510 T N 0.119 114.673 114.554 -0.001 0.000 2.897 510 T HA 0.067 4.417 4.350 0.000 0.000 0.278 510 T C 1.055 175.755 174.700 -0.001 0.000 0.981 510 T CA -0.349 61.750 62.100 -0.001 0.000 0.973 510 T CB 1.348 70.216 68.868 -0.001 0.000 1.092 510 T HN 0.790 nan 8.240 nan 0.000 0.543 511 E N 1.178 121.377 120.200 -0.001 0.000 2.048 511 E HA -0.257 4.093 4.350 0.000 0.000 0.202 511 E C 1.943 178.542 176.600 -0.001 0.000 1.021 511 E CA 2.018 58.417 56.400 -0.001 0.000 0.825 511 E CB -0.321 29.379 29.700 -0.001 0.000 0.756 511 E HN 0.692 nan 8.360 nan 0.000 0.454 512 K N 0.232 120.631 120.400 -0.001 0.000 2.044 512 K HA -0.214 4.106 4.320 0.000 0.000 0.210 512 K C 1.921 178.520 176.600 -0.001 0.000 1.049 512 K CA 2.039 58.325 56.287 -0.001 0.000 0.927 512 K CB -0.179 32.321 32.500 -0.001 0.000 0.713 512 K HN 0.107 nan 8.250 nan 0.000 0.443 513 D N 0.703 121.103 120.400 -0.001 0.000 2.106 513 D HA -0.172 4.468 4.640 0.000 0.000 0.191 513 D C 1.876 178.176 176.300 -0.001 0.000 0.997 513 D CA 1.522 55.522 54.000 -0.001 0.000 0.834 513 D CB -0.053 40.746 40.800 -0.001 0.000 0.956 513 D HN 0.316 nan 8.370 nan 0.000 0.448 514 K N 0.269 120.668 120.400 -0.001 0.000 2.002 514 K HA -0.078 4.242 4.320 0.000 0.000 0.209 514 K C 2.464 179.063 176.600 -0.002 0.000 1.048 514 K CA 0.571 56.857 56.287 -0.002 0.000 0.930 514 K CB -0.357 32.142 32.500 -0.002 0.000 0.714 514 K HN 0.098 nan 8.250 nan 0.000 0.438 515 L N 1.525 122.747 121.223 -0.002 0.000 2.043 515 L HA -0.269 4.071 4.340 0.000 0.000 0.212 515 L C 2.389 179.258 176.870 -0.002 0.000 1.075 515 L CA 1.518 56.357 54.840 -0.002 0.000 0.752 515 L CB -0.313 41.745 42.059 -0.002 0.000 0.891 515 L HN 0.216 nan 8.230 nan 0.000 0.432 516 K N -0.681 119.718 120.400 -0.002 0.000 2.097 516 K HA -0.156 4.164 4.320 0.000 0.000 0.205 516 K C 2.079 178.678 176.600 -0.002 0.000 1.050 516 K CA 1.340 57.626 56.287 -0.002 0.000 0.938 516 K CB -0.151 32.348 32.500 -0.001 0.000 0.718 516 K HN 0.344 nan 8.250 nan 0.000 0.442 517 M N 0.633 120.232 119.600 -0.002 0.000 2.132 517 M HA -0.151 4.329 4.480 0.000 0.000 0.263 517 M C 2.324 178.623 176.300 -0.002 0.000 1.065 517 M CA 1.417 56.716 55.300 -0.002 0.000 1.122 517 M CB -0.254 32.345 32.600 -0.002 0.000 1.365 517 M HN 0.186 nan 8.290 nan 0.000 0.411 518 E N 0.582 120.781 120.200 -0.002 0.000 2.058 518 E HA -0.199 4.151 4.350 0.000 0.000 0.194 518 E C 1.854 178.453 176.600 -0.003 0.000 0.997 518 E CA 1.712 58.111 56.400 -0.002 0.000 0.801 518 E CB 0.067 29.766 29.700 -0.003 0.000 0.746 518 E HN 0.277 nan 8.360 nan 0.000 0.450 519 V N 1.882 121.795 119.914 -0.002 0.000 2.407 519 V HA -0.226 3.894 4.120 0.000 0.000 0.248 519 V C 1.878 177.971 176.094 -0.002 0.000 1.055 519 V CA 2.051 64.350 62.300 -0.002 0.000 1.049 519 V CB -0.462 31.360 31.823 -0.002 0.000 0.662 519 V HN 0.299 nan 8.190 nan 0.000 0.455 520 D N -0.621 119.777 120.400 -0.002 0.000 2.219 520 D HA -0.159 4.481 4.640 0.000 0.000 0.205 520 D C 2.193 178.492 176.300 -0.002 0.000 0.970 520 D CA 1.137 55.136 54.000 -0.002 0.000 0.851 520 D CB 0.053 40.852 40.800 -0.002 0.000 0.943 520 D HN 0.458 nan 8.370 nan 0.000 0.488 521 Q N 0.309 120.107 119.800 -0.002 0.000 2.137 521 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 521 Q C 1.913 177.911 176.000 -0.003 0.000 0.960 521 Q CA 0.604 56.405 55.803 -0.003 0.000 0.847 521 Q CB -0.295 28.442 28.738 -0.003 0.000 0.915 521 Q HN 0.059 nan 8.270 nan 0.000 0.448 522 L N 0.782 122.003 121.223 -0.003 0.000 2.083 522 L HA -0.107 4.233 4.340 0.000 0.000 0.209 522 L C 1.886 178.755 176.870 -0.003 0.000 1.083 522 L CA 1.817 56.654 54.840 -0.003 0.000 0.752 522 L CB -0.624 41.433 42.059 -0.003 0.000 0.899 522 L HN 0.218 nan 8.230 nan 0.000 0.433 523 K N -0.878 119.521 120.400 -0.003 0.000 2.211 523 K HA -0.163 4.157 4.320 0.000 0.000 0.203 523 K C 2.002 178.600 176.600 -0.002 0.000 1.050 523 K CA 1.063 57.349 56.287 -0.002 0.000 0.945 523 K CB 0.008 32.507 32.500 -0.002 0.000 0.732 523 K HN 0.308 nan 8.250 nan 0.000 0.451 524 K N 0.729 121.128 120.400 -0.002 0.000 2.137 524 K HA -0.049 4.271 4.320 0.000 0.000 0.202 524 K C 1.827 178.426 176.600 -0.003 0.000 1.052 524 K CA 0.840 57.126 56.287 -0.002 0.000 0.961 524 K CB 0.187 32.686 32.500 -0.002 0.000 0.741 524 K HN 0.132 nan 8.250 nan 0.000 0.452 525 E N 0.654 120.852 120.200 -0.003 0.000 2.150 525 E HA -0.136 4.214 4.350 0.000 0.000 0.193 525 E C 1.882 178.480 176.600 -0.004 0.000 0.985 525 E CA 0.617 57.014 56.400 -0.004 0.000 0.814 525 E CB 0.059 29.756 29.700 -0.005 0.000 0.752 525 E HN 0.001 nan 8.360 nan 0.000 0.466 526 V N 1.710 121.622 119.914 -0.004 0.000 2.720 526 V HA -0.190 3.930 4.120 0.000 0.000 0.256 526 V C 2.135 178.227 176.094 -0.003 0.000 1.082 526 V CA 2.257 64.554 62.300 -0.004 0.000 1.101 526 V CB -0.474 31.347 31.823 -0.003 0.000 0.693 526 V HN 0.462 nan 8.190 nan 0.000 0.479 527 T N -2.314 112.239 114.554 -0.003 0.000 3.129 527 T HA 0.235 4.585 4.350 0.000 0.000 0.251 527 T C 0.569 175.267 174.700 -0.002 0.000 1.117 527 T CA -0.188 61.910 62.100 -0.002 0.000 1.034 527 T CB -0.473 68.394 68.868 -0.002 0.000 0.968 527 T HN 0.315 nan 8.240 nan 0.000 0.526 528 L N 1.975 123.196 121.223 -0.003 0.000 2.453 528 L HA 0.264 4.604 4.340 0.000 0.000 0.272 528 L C 0.640 177.509 176.870 -0.003 0.000 1.182 528 L CA -0.299 54.539 54.840 -0.003 0.000 0.858 528 L CB 0.420 42.476 42.059 -0.004 0.000 1.120 528 L HN 0.130 nan 8.230 nan 0.000 0.474 529 E N 4.035 124.233 120.200 -0.002 0.000 1.893 529 E HA 0.118 4.468 4.350 0.000 0.000 0.269 529 E C -0.654 175.945 176.600 -0.002 0.000 1.129 529 E CA -0.147 56.252 56.400 -0.002 0.000 0.904 529 E CB 0.184 29.884 29.700 -0.000 0.000 1.077 529 E HN 0.233 nan 8.360 nan 0.000 0.407 530 R N 3.480 123.978 120.500 -0.003 0.000 2.347 530 R HA 0.225 4.565 4.340 0.000 0.000 0.304 530 R C 0.366 176.664 176.300 -0.004 0.000 1.072 530 R CA -0.256 55.841 56.100 -0.005 0.000 0.980 530 R CB 0.807 31.103 30.300 -0.007 0.000 0.986 530 R HN 0.485 nan 8.270 nan 0.000 0.448 531 M N 3.338 122.936 119.600 -0.003 0.000 2.241 531 M HA 0.181 4.661 4.480 0.000 0.000 0.335 531 M C -0.566 175.732 176.300 -0.003 0.000 1.122 531 M CA -0.344 54.955 55.300 -0.001 0.000 1.164 531 M CB 0.709 33.310 32.600 0.002 0.000 1.459 531 M HN 0.470 nan 8.290 nan 0.000 0.461 532 L N 4.095 125.318 121.223 -0.001 0.000 2.453 532 L HA 0.043 4.383 4.340 0.000 0.000 0.272 532 L C 1.384 178.252 176.870 -0.004 0.000 1.182 532 L CA -0.603 54.236 54.840 -0.002 0.000 0.858 532 L CB 0.855 42.915 42.059 0.001 0.000 1.120 532 L HN 0.800 nan 8.230 nan 0.000 0.474 533 V N -0.290 119.617 119.914 -0.011 0.000 2.594 533 V HA -0.213 3.907 4.120 0.000 0.000 0.253 533 V C 2.154 178.241 176.094 -0.011 0.000 1.069 533 V CA 1.752 64.040 62.300 -0.019 0.000 1.082 533 V CB -0.648 31.157 31.823 -0.030 0.000 0.680 533 V HN 0.998 nan 8.190 nan 0.000 0.469 534 S N 0.049 115.748 115.700 -0.002 0.000 2.348 534 S HA -0.239 4.231 4.470 0.000 0.000 0.221 534 S C 2.089 176.701 174.600 0.019 0.000 1.033 534 S CA 1.475 59.679 58.200 0.007 0.000 1.010 534 S CB -0.687 62.517 63.200 0.008 0.000 0.891 534 S HN 0.555 nan 8.310 nan 0.000 0.442 535 K N 1.001 121.412 120.400 0.018 0.000 2.032 535 K HA -0.063 4.257 4.320 0.000 0.000 0.209 535 K C 2.368 178.992 176.600 0.040 0.000 1.048 535 K CA 1.585 57.888 56.287 0.027 0.000 0.927 535 K CB -1.156 31.355 32.500 0.020 0.000 0.712 535 K HN 0.563 nan 8.250 nan 0.000 0.441 536 C N 0.100 119.418 119.300 0.031 0.000 2.429 536 C HA -0.141 4.319 4.460 0.000 0.000 0.277 536 C C 3.028 178.064 174.990 0.077 0.000 1.262 536 C CA 0.602 59.646 59.018 0.042 0.000 1.733 536 C CB -1.072 26.672 27.740 0.005 0.000 2.010 536 C HN 0.555 nan 8.230 nan 0.000 0.483 537 C N 0.369 119.696 119.300 0.046 0.000 2.429 537 C HA -0.110 4.350 4.460 0.000 0.000 0.277 537 C C 2.565 177.640 174.990 0.143 0.000 1.262 537 C CA 1.003 60.064 59.018 0.072 0.000 1.733 537 C CB -1.373 26.381 27.740 0.022 0.000 2.010 537 C HN 0.634 nan 8.230 nan 0.000 0.483 538 E N 0.678 120.937 120.200 0.098 0.000 2.031 538 E HA -0.207 4.143 4.350 0.000 0.000 0.193 538 E C 2.114 178.785 176.600 0.117 0.000 0.994 538 E CA 1.254 57.710 56.400 0.093 0.000 0.800 538 E CB -0.236 29.500 29.700 0.061 0.000 0.752 538 E HN 0.665 nan 8.360 nan 0.000 0.447 539 E N 0.044 120.314 120.200 0.117 0.000 2.118 539 E HA -0.214 4.136 4.350 0.000 0.000 0.195 539 E C 1.881 178.581 176.600 0.167 0.000 0.992 539 E CA 0.892 57.364 56.400 0.120 0.000 0.804 539 E CB -0.191 29.569 29.700 0.099 0.000 0.741 539 E HN 0.192 nan 8.360 nan 0.000 0.458 540 F N 1.805 121.782 119.950 0.045 0.000 2.060 540 F HA -0.164 4.363 4.527 0.000 0.000 0.295 540 F C 2.583 178.443 175.800 0.100 0.000 1.120 540 F CA 1.647 59.680 58.000 0.055 0.000 1.205 540 F CB -0.100 38.911 39.000 0.019 0.000 0.986 540 F HN -0.218 nan 8.300 nan 0.000 0.470 541 R N 0.477 121.129 120.500 0.254 0.000 2.112 541 R HA -0.228 4.112 4.340 0.000 0.000 0.242 541 R C 1.893 178.218 176.300 0.042 0.000 1.137 541 R CA 2.449 58.631 56.100 0.137 0.000 0.944 541 R CB -0.814 29.568 30.300 0.136 0.000 0.857 541 R HN 0.290 nan 8.270 nan 0.000 0.435 542 D N -0.570 119.864 120.400 0.057 0.000 2.123 542 D HA -0.212 4.428 4.640 0.000 0.000 0.196 542 D C 1.631 177.929 176.300 -0.004 0.000 0.992 542 D CA 1.349 55.365 54.000 0.027 0.000 0.833 542 D CB -0.596 40.230 40.800 0.044 0.000 0.954 542 D HN 0.363 nan 8.370 nan 0.000 0.455 543 Y N 1.539 121.774 120.300 -0.108 0.000 2.145 543 Y HA -0.229 4.322 4.550 0.000 0.000 0.286 543 Y C 2.231 178.024 175.900 -0.178 0.000 1.145 543 Y CA 1.271 59.285 58.100 -0.143 0.000 1.148 543 Y CB -0.342 38.006 38.460 -0.186 0.000 0.981 543 Y HN -0.185 nan 8.280 nan 0.000 0.507 544 V N 0.589 120.449 119.914 -0.091 0.000 2.343 544 V HA -0.243 3.877 4.120 0.000 0.000 0.247 544 V C 2.341 178.350 176.094 -0.142 0.000 1.051 544 V CA 2.127 64.341 62.300 -0.143 0.000 1.036 544 V CB -0.622 31.095 31.823 -0.178 0.000 0.654 544 V HN 0.363 nan 8.190 nan 0.000 0.451 545 E N 0.387 120.527 120.200 -0.100 0.000 2.118 545 E HA -0.215 4.135 4.350 0.000 0.000 0.195 545 E C 2.063 178.602 176.600 -0.101 0.000 0.992 545 E CA 1.138 57.494 56.400 -0.074 0.000 0.804 545 E CB -0.220 29.458 29.700 -0.037 0.000 0.741 545 E HN 0.714 nan 8.360 nan 0.000 0.458 546 E N -0.119 119.990 120.200 -0.151 0.000 2.511 546 E HA -0.019 4.331 4.350 0.000 0.000 0.196 546 E C 1.390 177.874 176.600 -0.193 0.000 1.066 546 E CA 0.203 56.507 56.400 -0.161 0.000 0.871 546 E CB 0.220 29.812 29.700 -0.180 0.000 0.863 546 E HN 0.088 nan 8.360 nan 0.000 0.520 547 R N -1.137 119.237 120.500 -0.209 0.000 2.576 547 R HA 0.055 4.395 4.340 0.000 0.000 0.237 547 R C 2.111 178.343 176.300 -0.112 0.000 0.917 547 R CA 0.580 56.568 56.100 -0.186 0.000 1.002 547 R CB 0.363 30.492 30.300 -0.285 0.000 1.428 547 R HN 0.018 nan 8.270 nan 0.000 0.603 548 S N 0.586 116.231 115.700 -0.092 0.000 2.440 548 S HA -0.119 4.351 4.470 0.000 0.000 0.238 548 S C 2.016 176.593 174.600 -0.038 0.000 1.010 548 S CA 1.172 59.341 58.200 -0.052 0.000 0.972 548 S CB -0.520 62.658 63.200 -0.037 0.000 0.774 548 S HN 0.457 nan 8.310 nan 0.000 0.501 549 G N 1.179 109.952 108.800 -0.044 0.000 2.448 549 G HA2 -0.096 3.864 3.960 0.000 0.000 0.219 549 G HA3 -0.096 3.864 3.960 0.000 0.000 0.219 549 G C 1.258 176.142 174.900 -0.027 0.000 1.127 549 G CA 0.498 45.578 45.100 -0.032 0.000 0.766 549 G HN 0.473 nan 8.290 nan 0.000 0.552 550 E N 0.462 120.642 120.200 -0.034 0.000 2.558 550 E HA 0.058 4.408 4.350 0.000 0.000 0.205 550 E C -0.493 176.096 176.600 -0.018 0.000 1.006 550 E CA -0.268 56.117 56.400 -0.025 0.000 0.961 550 E CB 0.459 30.141 29.700 -0.031 0.000 1.044 550 E HN 0.262 nan 8.360 nan 0.000 0.465 551 D N 1.459 121.849 120.400 -0.018 0.000 2.336 551 D HA 0.074 4.714 4.640 0.000 0.000 0.249 551 D C -1.765 174.536 176.300 0.002 0.000 1.213 551 D CA -2.123 51.872 54.000 -0.008 0.000 0.870 551 D CB 1.788 42.582 40.800 -0.009 0.000 1.076 551 D HN -0.146 nan 8.370 nan 0.000 0.483 552 P HA -0.136 nan 4.420 nan 0.000 0.215 552 P C 1.604 178.913 177.300 0.015 0.000 1.157 552 P CA 1.052 64.163 63.100 0.018 0.000 0.874 552 P CB 0.231 31.951 31.700 0.032 0.000 0.790 553 L N -1.940 119.291 121.223 0.012 0.000 2.201 553 L HA -0.099 4.241 4.340 0.000 0.000 0.212 553 L C 2.184 179.058 176.870 0.006 0.000 1.105 553 L CA 1.035 55.879 54.840 0.007 0.000 0.775 553 L CB -0.832 41.230 42.059 0.004 0.000 0.913 553 L HN -0.081 nan 8.230 nan 0.000 0.440 554 V N 0.658 120.575 119.914 0.005 0.000 2.326 554 V HA -0.194 3.926 4.120 0.000 0.000 0.238 554 V C 2.443 178.539 176.094 0.003 0.000 1.038 554 V CA 1.867 64.170 62.300 0.004 0.000 1.032 554 V CB -0.522 31.302 31.823 0.001 0.000 0.675 554 V HN 0.504 nan 8.190 nan 0.000 0.467 555 K N 0.956 121.357 120.400 0.001 0.000 2.217 555 K HA 0.263 4.583 4.320 0.000 0.000 0.202 555 K C 0.882 177.485 176.600 0.004 0.000 1.051 555 K CA 1.143 57.431 56.287 0.001 0.000 0.952 555 K CB -0.082 32.417 32.500 -0.003 0.000 0.736 555 K HN 0.655 nan 8.250 nan 0.000 0.453 556 G N 0.944 109.749 108.800 0.007 0.000 2.617 556 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 556 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 556 G C -1.409 173.501 174.900 0.015 0.000 1.214 556 G CA -0.437 44.669 45.100 0.011 0.000 0.796 556 G HN 0.298 nan 8.290 nan 0.000 0.654 557 I N 3.324 123.908 120.570 0.023 0.000 2.362 557 I HA 0.507 4.677 4.170 0.000 0.000 0.289 557 I C -1.481 174.653 176.117 0.028 0.000 0.994 557 I CA -2.598 58.720 61.300 0.031 0.000 1.158 557 I CB 1.796 39.827 38.000 0.051 0.000 1.315 557 I HN 0.496 nan 8.210 nan 0.000 0.451 558 P HA 0.035 nan 4.420 nan 0.000 0.268 558 P C -0.614 176.698 177.300 0.020 0.000 1.204 558 P CA -0.117 62.993 63.100 0.017 0.000 0.768 558 P CB 0.541 32.247 31.700 0.011 0.000 0.842 559 E N 3.194 123.405 120.200 0.018 0.000 2.614 559 E HA -0.051 4.299 4.350 0.000 0.000 0.321 559 E C -0.007 176.601 176.600 0.013 0.000 1.354 559 E CA 0.157 56.569 56.400 0.019 0.000 1.469 559 E CB -0.852 28.859 29.700 0.018 0.000 1.197 559 E HN 0.654 nan 8.360 nan 0.000 0.497 560 D N 0.346 120.753 120.400 0.011 0.000 1.865 560 D HA -0.075 4.565 4.640 0.000 0.000 0.724 560 D C 0.738 177.038 176.300 -0.001 0.000 0.664 560 D CA -0.358 53.644 54.000 0.003 0.000 1.254 560 D CB -0.477 40.324 40.800 0.002 0.000 1.302 560 D HN 0.061 nan 8.370 nan 0.000 0.400 561 K N 0.545 120.948 120.400 0.005 0.000 2.358 561 K HA 0.159 4.479 4.320 0.000 0.000 0.200 561 K C 0.492 177.096 176.600 0.007 0.000 1.030 561 K CA -0.287 56.001 56.287 0.001 0.000 1.097 561 K CB 0.457 32.961 32.500 0.005 0.000 0.862 561 K HN 0.037 nan 8.250 nan 0.000 0.534 562 N N 2.710 121.423 118.700 0.023 0.000 2.420 562 N HA 0.073 4.813 4.740 0.000 0.000 0.262 562 N C -2.088 173.419 175.510 -0.004 0.000 1.144 562 N CA -1.694 51.390 53.050 0.056 0.000 0.952 562 N CB 1.453 39.996 38.487 0.093 0.000 1.081 562 N HN -0.164 nan 8.380 nan 0.000 0.480 563 P HA 0.055 nan 4.420 nan 0.000 0.229 563 P C -0.462 176.579 177.300 -0.433 0.000 1.160 563 P CA 0.925 63.823 63.100 -0.336 0.000 0.777 563 P CB 0.065 31.431 31.700 -0.556 0.000 0.814 564 F N 0.301 120.251 119.950 0.001 0.000 2.578 564 F HA 0.378 4.905 4.527 0.000 0.000 0.314 564 F C 0.969 176.769 175.800 0.001 0.000 1.225 564 F CA -0.430 57.571 58.000 0.001 0.000 1.215 564 F CB 0.090 39.091 39.000 0.002 0.000 1.448 564 F HN -0.250 nan 8.300 nan 0.000 0.548 565 K N 0.000 120.454 120.400 0.091 0.000 0.000 565 K HA 0.000 4.320 4.320 0.000 0.000 0.000 565 K CA 0.000 56.325 56.287 0.064 0.000 0.000 565 K CB 0.000 32.525 32.500 0.042 0.000 0.000 565 K HN 0.000 nan 8.250 nan 0.000 0.000