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_H 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 0.050 nan 4.420 nan 0.000 0.195 502 P C 1.187 178.487 177.300 0.000 0.000 0.463 502 P CA 4.209 67.309 63.100 0.000 0.000 0.930 502 P CB -1.547 30.153 31.700 0.000 0.000 0.425 503 V N -4.743 115.171 119.914 0.000 0.000 4.945 503 V HA 0.556 4.676 4.120 -0.000 0.000 0.130 503 V C 1.700 177.794 176.094 0.000 0.000 1.286 503 V CA 1.134 63.434 62.300 0.000 0.000 0.949 503 V CB -0.455 31.368 31.823 0.000 0.000 1.082 503 V HN 1.235 nan 8.190 nan 0.000 0.653 504 I N 0.568 121.138 120.570 0.000 0.000 3.156 504 I HA 0.847 5.017 4.170 -0.000 0.000 0.306 504 I C 0.233 176.349 176.117 -0.000 0.000 1.048 504 I CA -0.078 61.222 61.300 -0.000 0.000 1.207 504 I CB 0.433 38.433 38.000 0.000 0.000 1.456 504 I HN 1.795 nan 8.210 nan 0.000 0.616 505 N N 0.109 118.809 118.700 -0.000 0.000 2.452 505 N HA 0.836 5.576 4.740 -0.000 0.000 0.277 505 N C -0.984 174.526 175.510 -0.001 0.000 1.078 505 N CA 0.166 53.216 53.050 -0.001 0.000 0.947 505 N CB 1.174 39.660 38.487 -0.001 0.000 1.655 505 N HN 2.385 nan 8.380 nan 0.000 0.490 506 I N 0.182 120.752 120.570 -0.001 0.000 2.328 506 I HA 0.893 5.063 4.170 -0.000 0.000 0.287 506 I C 0.790 176.907 176.117 -0.001 0.000 1.012 506 I CA -0.481 60.819 61.300 -0.001 0.000 1.195 506 I CB -0.035 37.965 38.000 -0.001 0.000 1.350 506 I HN 1.175 nan 8.210 nan 0.000 0.464 507 E N 3.741 123.941 120.200 -0.001 0.000 1.800 507 E HA 0.326 4.676 4.350 -0.000 0.000 0.262 507 E C -0.125 176.475 176.600 -0.001 0.000 1.219 507 E CA 0.134 56.534 56.400 -0.001 0.000 1.051 507 E CB -0.654 29.046 29.700 -0.001 0.000 1.074 507 E HN 0.812 nan 8.360 nan 0.000 0.433 508 D N 2.457 122.857 120.400 -0.001 0.000 2.891 508 D HA 0.184 4.824 4.640 -0.000 0.000 0.312 508 D C -0.171 176.129 176.300 -0.001 0.000 1.354 508 D CA -0.162 53.837 54.000 -0.001 0.000 0.838 508 D CB 0.340 41.139 40.800 -0.001 0.000 1.117 508 D HN 0.363 nan 8.370 nan 0.000 0.473 509 L N 0.502 121.725 121.223 -0.001 0.000 2.479 509 L HA 0.318 4.658 4.340 -0.000 0.000 0.249 509 L C 1.479 178.348 176.870 -0.001 0.000 1.178 509 L CA -0.512 54.328 54.840 -0.001 0.000 0.811 509 L CB 0.066 42.124 42.059 -0.001 0.000 1.187 509 L HN -0.071 nan 8.230 nan 0.000 0.480 510 T N -3.202 111.351 114.554 -0.001 0.000 2.874 510 T HA 0.265 4.615 4.350 -0.000 0.000 0.281 510 T C 0.895 175.594 174.700 -0.001 0.000 0.994 510 T CA -0.117 61.983 62.100 -0.001 0.000 1.015 510 T CB 1.004 69.872 68.868 -0.001 0.000 1.028 510 T HN 0.747 nan 8.240 nan 0.000 0.523 511 E N 0.830 121.030 120.200 -0.001 0.000 2.118 511 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 511 E C 1.900 178.499 176.600 -0.002 0.000 0.992 511 E CA 1.295 57.695 56.400 -0.002 0.000 0.804 511 E CB -0.247 29.452 29.700 -0.002 0.000 0.741 511 E HN 0.644 nan 8.360 nan 0.000 0.458 512 K N 0.735 121.134 120.400 -0.001 0.000 2.211 512 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 512 K C 1.198 177.797 176.600 -0.001 0.000 1.050 512 K CA 1.602 57.888 56.287 -0.001 0.000 0.945 512 K CB -0.042 32.457 32.500 -0.001 0.000 0.732 512 K HN 0.154 nan 8.250 nan 0.000 0.451 513 D N 0.106 120.505 120.400 -0.001 0.000 2.162 513 D HA -0.066 4.574 4.640 -0.000 0.000 0.203 513 D C 1.499 177.798 176.300 -0.002 0.000 0.967 513 D CA 0.924 54.923 54.000 -0.001 0.000 0.840 513 D CB 0.092 40.891 40.800 -0.001 0.000 0.972 513 D HN 0.229 nan 8.370 nan 0.000 0.482 514 K N 0.466 120.865 120.400 -0.002 0.000 2.025 514 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 514 K C 2.274 178.873 176.600 -0.002 0.000 1.049 514 K CA 0.390 56.675 56.287 -0.002 0.000 0.933 514 K CB -0.109 32.390 32.500 -0.002 0.000 0.714 514 K HN 0.096 nan 8.250 nan 0.000 0.438 515 L N 1.172 122.394 121.223 -0.002 0.000 2.046 515 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 515 L C 2.465 179.334 176.870 -0.002 0.000 1.077 515 L CA 1.329 56.167 54.840 -0.002 0.000 0.747 515 L CB -0.155 41.902 42.059 -0.002 0.000 0.896 515 L HN 0.089 nan 8.230 nan 0.000 0.432 516 K N -0.456 119.943 120.400 -0.002 0.000 2.009 516 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 516 K C 1.993 178.592 176.600 -0.002 0.000 1.049 516 K CA 1.838 58.123 56.287 -0.002 0.000 0.929 516 K CB -0.246 32.253 32.500 -0.002 0.000 0.714 516 K HN 0.005 nan 8.250 nan 0.000 0.440 517 M N 1.208 120.807 119.600 -0.002 0.000 2.149 517 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 517 M C 1.902 178.201 176.300 -0.002 0.000 1.064 517 M CA 1.613 56.912 55.300 -0.002 0.000 1.102 517 M CB -0.315 32.284 32.600 -0.002 0.000 1.369 517 M HN 0.304 nan 8.290 nan 0.000 0.408 518 E N -0.711 119.488 120.200 -0.003 0.000 2.051 518 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 518 E C 1.895 178.493 176.600 -0.003 0.000 0.991 518 E CA 1.842 58.240 56.400 -0.003 0.000 0.799 518 E CB -0.152 29.546 29.700 -0.003 0.000 0.748 518 E HN 0.434 nan 8.360 nan 0.000 0.449 519 V N -0.024 119.888 119.914 -0.003 0.000 2.626 519 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 519 V C 1.372 177.465 176.094 -0.003 0.000 1.067 519 V CA 2.113 64.411 62.300 -0.003 0.000 1.081 519 V CB -0.370 31.452 31.823 -0.003 0.000 0.686 519 V HN 0.106 nan 8.190 nan 0.000 0.468 520 D N 0.217 120.615 120.400 -0.003 0.000 2.144 520 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 520 D C 2.121 178.420 176.300 -0.003 0.000 0.978 520 D CA 1.880 55.879 54.000 -0.002 0.000 0.833 520 D CB -0.125 40.674 40.800 -0.002 0.000 0.961 520 D HN 0.625 nan 8.370 nan 0.000 0.470 521 Q N 0.261 120.059 119.800 -0.003 0.000 2.083 521 Q HA -0.060 4.280 4.340 -0.000 0.000 0.198 521 Q C 1.955 177.952 176.000 -0.004 0.000 0.969 521 Q CA 0.708 56.509 55.803 -0.003 0.000 0.838 521 Q CB -0.277 28.459 28.738 -0.004 0.000 0.900 521 Q HN 0.071 nan 8.270 nan 0.000 0.436 522 L N 0.740 121.961 121.223 -0.004 0.000 2.083 522 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 522 L C 2.001 178.868 176.870 -0.004 0.000 1.083 522 L CA 1.839 56.677 54.840 -0.004 0.000 0.752 522 L CB -0.979 41.078 42.059 -0.004 0.000 0.899 522 L HN 0.286 nan 8.230 nan 0.000 0.433 523 K N -0.689 119.709 120.400 -0.003 0.000 2.280 523 K HA -0.195 4.125 4.320 -0.000 0.000 0.202 523 K C 2.053 178.652 176.600 -0.003 0.000 1.047 523 K CA 0.967 57.252 56.287 -0.003 0.000 0.942 523 K CB 0.096 32.594 32.500 -0.003 0.000 0.739 523 K HN 0.109 nan 8.250 nan 0.000 0.457 524 K N 1.034 121.432 120.400 -0.003 0.000 2.021 524 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 524 K C 1.716 178.314 176.600 -0.004 0.000 1.047 524 K CA 1.231 57.516 56.287 -0.003 0.000 0.943 524 K CB 0.097 32.595 32.500 -0.003 0.000 0.725 524 K HN 0.126 nan 8.250 nan 0.000 0.439 525 E N 0.077 120.274 120.200 -0.004 0.000 2.110 525 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 525 E C 1.858 178.455 176.600 -0.005 0.000 0.988 525 E CA 1.017 57.414 56.400 -0.005 0.000 0.804 525 E CB -0.113 29.583 29.700 -0.006 0.000 0.745 525 E HN 0.025 nan 8.360 nan 0.000 0.458 526 V N 1.753 121.664 119.914 -0.005 0.000 2.594 526 V HA -0.179 3.941 4.120 -0.000 0.000 0.253 526 V C 2.201 178.292 176.094 -0.004 0.000 1.069 526 V CA 2.240 64.537 62.300 -0.004 0.000 1.082 526 V CB -0.476 31.345 31.823 -0.004 0.000 0.680 526 V HN 0.476 nan 8.190 nan 0.000 0.469 527 T N -2.279 112.272 114.554 -0.004 0.000 3.129 527 T HA 0.177 4.527 4.350 -0.000 0.000 0.251 527 T C 0.469 175.167 174.700 -0.003 0.000 1.117 527 T CA -0.335 61.763 62.100 -0.003 0.000 1.034 527 T CB -0.270 68.596 68.868 -0.003 0.000 0.968 527 T HN 0.159 nan 8.240 nan 0.000 0.526 528 L N 2.549 123.770 121.223 -0.004 0.000 2.490 528 L HA 0.246 4.586 4.340 -0.000 0.000 0.274 528 L C 0.462 177.330 176.870 -0.004 0.000 1.201 528 L CA 0.187 55.024 54.840 -0.004 0.000 0.869 528 L CB 0.048 42.103 42.059 -0.006 0.000 1.123 528 L HN 0.335 nan 8.230 nan 0.000 0.484 529 E N 4.933 125.131 120.200 -0.003 0.000 2.001 529 E HA 0.194 4.544 4.350 -0.000 0.000 0.279 529 E C -0.448 176.150 176.600 -0.003 0.000 1.045 529 E CA -0.360 56.038 56.400 -0.003 0.000 0.833 529 E CB 0.534 30.233 29.700 -0.001 0.000 1.077 529 E HN 0.391 nan 8.360 nan 0.000 0.397 530 R N 2.697 123.194 120.500 -0.004 0.000 2.349 530 R HA 0.322 4.662 4.340 -0.000 0.000 0.299 530 R C 0.139 176.436 176.300 -0.004 0.000 1.027 530 R CA -0.389 55.708 56.100 -0.005 0.000 0.958 530 R CB 1.229 31.525 30.300 -0.007 0.000 1.047 530 R HN 0.361 nan 8.270 nan 0.000 0.468 531 M N 2.954 122.552 119.600 -0.004 0.000 2.235 531 M HA 0.159 4.639 4.480 -0.000 0.000 0.351 531 M C -0.717 175.581 176.300 -0.002 0.000 1.178 531 M CA -0.841 54.459 55.300 -0.001 0.000 1.143 531 M CB 0.679 33.280 32.600 0.002 0.000 1.530 531 M HN 0.302 nan 8.290 nan 0.000 0.461 532 L N 4.439 125.663 121.223 0.000 0.000 2.490 532 L HA -0.020 4.320 4.340 -0.000 0.000 0.274 532 L C 1.307 178.176 176.870 -0.002 0.000 1.201 532 L CA 0.455 55.295 54.840 -0.001 0.000 0.869 532 L CB 0.617 42.678 42.059 0.003 0.000 1.123 532 L HN 0.749 nan 8.230 nan 0.000 0.484 533 V N 0.485 120.394 119.914 -0.007 0.000 2.568 533 V HA -0.215 3.905 4.120 -0.000 0.000 0.253 533 V C 2.013 178.106 176.094 -0.003 0.000 1.072 533 V CA 1.657 63.949 62.300 -0.013 0.000 1.084 533 V CB -1.104 30.706 31.823 -0.022 0.000 0.676 533 V HN 0.978 nan 8.190 nan 0.000 0.469 534 S N 0.862 116.565 115.700 0.004 0.000 2.368 534 S HA -0.286 4.184 4.470 -0.000 0.000 0.225 534 S C 2.125 176.738 174.600 0.023 0.000 1.030 534 S CA 1.784 59.991 58.200 0.012 0.000 0.999 534 S CB -0.633 62.573 63.200 0.011 0.000 0.844 534 S HN 0.745 nan 8.310 nan 0.000 0.459 535 K N 0.353 120.765 120.400 0.020 0.000 2.097 535 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 535 K C 2.078 178.702 176.600 0.040 0.000 1.050 535 K CA 1.348 57.652 56.287 0.028 0.000 0.938 535 K CB -0.491 32.022 32.500 0.022 0.000 0.718 535 K HN 0.517 nan 8.250 nan 0.000 0.442 536 C N 0.341 119.660 119.300 0.032 0.000 2.446 536 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 536 C C 2.840 177.877 174.990 0.078 0.000 1.275 536 C CA 0.369 59.412 59.018 0.041 0.000 1.727 536 C CB -0.904 26.839 27.740 0.005 0.000 2.010 536 C HN 0.657 nan 8.230 nan 0.000 0.486 537 C N 0.671 120.004 119.300 0.056 0.000 2.429 537 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 537 C C 2.534 177.611 174.990 0.145 0.000 1.262 537 C CA 1.055 60.126 59.018 0.089 0.000 1.733 537 C CB -1.425 26.341 27.740 0.043 0.000 2.010 537 C HN 0.637 nan 8.230 nan 0.000 0.483 538 E N 0.639 120.899 120.200 0.099 0.000 2.072 538 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 538 E C 2.078 178.742 176.600 0.107 0.000 0.985 538 E CA 1.076 57.530 56.400 0.089 0.000 0.801 538 E CB -0.194 29.541 29.700 0.058 0.000 0.750 538 E HN 0.679 nan 8.360 nan 0.000 0.452 539 E N 0.154 120.424 120.200 0.116 0.000 2.106 539 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 539 E C 1.841 178.542 176.600 0.168 0.000 0.984 539 E CA 0.635 57.107 56.400 0.120 0.000 0.806 539 E CB -0.138 29.622 29.700 0.100 0.000 0.750 539 E HN 0.181 nan 8.360 nan 0.000 0.458 540 F N 2.088 122.068 119.950 0.050 0.000 2.134 540 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 540 F C 2.480 178.343 175.800 0.106 0.000 1.097 540 F CA 1.475 59.513 58.000 0.063 0.000 1.264 540 F CB 0.010 39.027 39.000 0.027 0.000 1.001 540 F HN -0.203 nan 8.300 nan 0.000 0.479 541 R N 0.340 120.943 120.500 0.172 0.000 2.073 541 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 541 R C 1.752 178.060 176.300 0.012 0.000 1.134 541 R CA 2.164 58.312 56.100 0.079 0.000 0.952 541 R CB -0.615 29.746 30.300 0.102 0.000 0.850 541 R HN 0.217 nan 8.270 nan 0.000 0.433 542 D N -0.488 119.935 120.400 0.038 0.000 2.178 542 D HA -0.174 4.466 4.640 -0.000 0.000 0.202 542 D C 1.537 177.830 176.300 -0.011 0.000 0.974 542 D CA 0.962 54.970 54.000 0.014 0.000 0.841 542 D CB -0.388 40.432 40.800 0.034 0.000 0.953 542 D HN 0.331 nan 8.370 nan 0.000 0.478 543 Y N 1.463 121.696 120.300 -0.112 0.000 2.133 543 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 543 Y C 2.200 177.993 175.900 -0.177 0.000 1.134 543 Y CA 1.266 59.280 58.100 -0.143 0.000 1.133 543 Y CB -0.309 38.042 38.460 -0.182 0.000 0.987 543 Y HN -0.205 nan 8.280 nan 0.000 0.502 544 V N 0.592 120.409 119.914 -0.161 0.000 2.307 544 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 544 V C 2.342 178.326 176.094 -0.184 0.000 1.045 544 V CA 2.104 64.277 62.300 -0.212 0.000 1.024 544 V CB -0.647 31.043 31.823 -0.221 0.000 0.651 544 V HN 0.352 nan 8.190 nan 0.000 0.449 545 E N 0.804 120.928 120.200 -0.127 0.000 2.130 545 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 545 E C 2.062 178.596 176.600 -0.109 0.000 0.998 545 E CA 1.625 57.971 56.400 -0.091 0.000 0.806 545 E CB -0.320 29.350 29.700 -0.051 0.000 0.738 545 E HN 0.931 nan 8.360 nan 0.000 0.459 546 E N -0.344 119.765 120.200 -0.151 0.000 2.463 546 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 546 E C 1.470 177.963 176.600 -0.179 0.000 1.083 546 E CA 0.186 56.497 56.400 -0.148 0.000 0.872 546 E CB 0.255 29.865 29.700 -0.149 0.000 0.966 546 E HN 0.009 nan 8.360 nan 0.000 0.491 547 R N -0.370 120.014 120.500 -0.194 0.000 2.702 547 R HA 0.049 4.389 4.340 -0.000 0.000 0.223 547 R C 2.036 178.266 176.300 -0.116 0.000 0.953 547 R CA 0.860 56.852 56.100 -0.180 0.000 1.068 547 R CB 0.350 30.480 30.300 -0.283 0.000 1.600 547 R HN 0.214 nan 8.270 nan 0.000 0.602 548 S N 0.102 115.741 115.700 -0.102 0.000 2.383 548 S HA -0.117 4.353 4.470 -0.000 0.000 0.229 548 S C 2.065 176.639 174.600 -0.043 0.000 1.030 548 S CA 1.305 59.468 58.200 -0.062 0.000 1.002 548 S CB -0.694 62.476 63.200 -0.050 0.000 0.829 548 S HN 0.421 nan 8.310 nan 0.000 0.467 549 G N 1.547 110.319 108.800 -0.046 0.000 2.475 549 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 549 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 549 G C 1.302 176.185 174.900 -0.028 0.000 1.125 549 G CA 0.847 45.927 45.100 -0.033 0.000 0.755 549 G HN 0.509 nan 8.290 nan 0.000 0.565 550 E N 0.581 120.760 120.200 -0.034 0.000 2.501 550 E HA 0.063 4.413 4.350 -0.000 0.000 0.200 550 E C -0.280 176.308 176.600 -0.020 0.000 1.016 550 E CA -0.305 56.080 56.400 -0.026 0.000 0.921 550 E CB 0.341 30.024 29.700 -0.029 0.000 1.034 550 E HN 0.321 nan 8.360 nan 0.000 0.468 551 D N 1.562 121.949 120.400 -0.021 0.000 2.338 551 D HA 0.048 4.688 4.640 -0.000 0.000 0.255 551 D C -1.727 174.572 176.300 -0.002 0.000 1.237 551 D CA -2.082 51.911 54.000 -0.012 0.000 0.883 551 D CB 1.666 42.458 40.800 -0.015 0.000 1.087 551 D HN -0.161 nan 8.370 nan 0.000 0.485 552 P HA -0.150 nan 4.420 nan 0.000 0.217 552 P C 1.465 178.773 177.300 0.013 0.000 1.151 552 P CA 1.044 64.153 63.100 0.015 0.000 0.849 552 P CB 0.248 31.964 31.700 0.027 0.000 0.787 553 L N -2.259 118.969 121.223 0.009 0.000 2.313 553 L HA -0.052 4.287 4.340 -0.000 0.000 0.214 553 L C 2.153 179.025 176.870 0.004 0.000 1.119 553 L CA 0.754 55.597 54.840 0.005 0.000 0.809 553 L CB -0.512 41.549 42.059 0.004 0.000 0.933 553 L HN -0.089 nan 8.230 nan 0.000 0.449 554 V N 0.729 120.644 119.914 0.003 0.000 2.300 554 V HA -0.196 3.924 4.120 -0.000 0.000 0.241 554 V C 2.340 178.435 176.094 0.001 0.000 1.034 554 V CA 1.828 64.129 62.300 0.001 0.000 1.021 554 V CB -0.364 31.457 31.823 -0.003 0.000 0.662 554 V HN 0.521 nan 8.190 nan 0.000 0.458 555 K N 0.716 121.116 120.400 -0.001 0.000 2.432 555 K HA 0.330 4.650 4.320 -0.000 0.000 0.196 555 K C 0.950 177.552 176.600 0.004 0.000 1.038 555 K CA 0.887 57.174 56.287 -0.000 0.000 0.986 555 K CB -0.014 32.484 32.500 -0.003 0.000 0.782 555 K HN 0.545 nan 8.250 nan 0.000 0.485 556 G N 1.018 109.822 108.800 0.007 0.000 2.746 556 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.685 556 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.685 556 G C -0.846 174.063 174.900 0.015 0.000 1.350 556 G CA -0.453 44.653 45.100 0.010 0.000 0.837 556 G HN 0.220 nan 8.290 nan 0.000 0.564 557 I N 1.814 122.397 120.570 0.021 0.000 2.498 557 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 557 I C -1.780 174.352 176.117 0.024 0.000 1.032 557 I CA -2.060 59.256 61.300 0.027 0.000 1.073 557 I CB 2.417 40.444 38.000 0.044 0.000 1.251 557 I HN 0.452 nan 8.210 nan 0.000 0.426 558 P HA 0.077 nan 4.420 nan 0.000 0.271 558 P C 0.587 177.897 177.300 0.018 0.000 1.226 558 P CA -0.149 62.960 63.100 0.014 0.000 0.765 558 P CB 0.783 32.488 31.700 0.009 0.000 0.835 559 E N 4.675 124.885 120.200 0.017 0.000 2.240 559 E HA -0.358 3.992 4.350 -0.000 0.000 0.236 559 E C 0.921 177.531 176.600 0.016 0.000 1.085 559 E CA 2.719 59.130 56.400 0.019 0.000 0.979 559 E CB -1.663 28.045 29.700 0.014 0.000 0.845 559 E HN 0.679 nan 8.360 nan 0.000 0.483 560 D N 0.910 121.316 120.400 0.009 0.000 2.182 560 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 560 D C 1.713 178.014 176.300 0.001 0.000 0.986 560 D CA 1.679 55.682 54.000 0.004 0.000 0.847 560 D CB -0.276 40.524 40.800 0.001 0.000 0.942 560 D HN 0.310 nan 8.370 nan 0.000 0.467 561 K N -0.484 119.920 120.400 0.006 0.000 2.404 561 K HA 0.067 4.387 4.320 -0.000 0.000 0.194 561 K C 0.256 176.862 176.600 0.010 0.000 1.023 561 K CA -0.306 55.983 56.287 0.003 0.000 1.094 561 K CB 0.058 32.562 32.500 0.006 0.000 0.841 561 K HN 0.063 nan 8.250 nan 0.000 0.523 562 N N 2.247 120.961 118.700 0.023 0.000 2.420 562 N HA 0.016 4.756 4.740 -0.000 0.000 0.262 562 N C -1.719 173.794 175.510 0.006 0.000 1.144 562 N CA -1.502 51.580 53.050 0.053 0.000 0.952 562 N CB 1.195 39.734 38.487 0.086 0.000 1.081 562 N HN -0.018 nan 8.380 nan 0.000 0.480 563 P HA -0.046 nan 4.420 nan 0.000 0.228 563 P C -0.253 176.740 177.300 -0.511 0.000 1.151 563 P CA 1.035 63.961 63.100 -0.291 0.000 0.770 563 P CB 0.192 31.661 31.700 -0.385 0.000 0.786 564 F N -0.541 119.409 119.950 0.001 0.000 2.697 564 F HA 0.626 5.153 4.527 -0.000 0.000 0.386 564 F C 1.062 176.862 175.800 0.001 0.000 1.154 564 F CA -0.818 57.182 58.000 0.001 0.000 1.108 564 F CB 0.713 39.714 39.000 0.002 0.000 1.429 564 F HN -0.483 nan 8.300 nan 0.000 0.509 565 K N 0.000 120.524 120.400 0.207 0.000 0.000 565 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 565 K CA 0.000 56.352 56.287 0.108 0.000 0.000 565 K CB 0.000 32.537 32.500 0.062 0.000 0.000 565 K HN 0.000 nan 8.250 nan 0.000 0.000