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 1b9x_1_B 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 0.000 0.000 0.988 501 M CB 0.000 32.600 32.600 0.000 0.000 1.302 502 P HA 0.336 nan 4.420 nan 0.000 0.269 502 P C -0.330 176.970 177.300 0.000 0.000 1.215 502 P CA -0.519 62.581 63.100 0.000 0.000 0.780 502 P CB 0.640 32.340 31.700 0.000 0.000 0.898 503 V N 0.721 120.635 119.914 0.000 0.000 2.385 503 V HA 0.420 4.540 4.120 -0.000 0.000 0.269 503 V C 0.023 176.117 176.094 -0.000 0.000 1.043 503 V CA -0.649 61.651 62.300 -0.000 0.000 0.906 503 V CB 0.559 32.381 31.823 -0.000 0.000 0.995 503 V HN 0.522 nan 8.190 nan 0.000 0.467 504 I N 4.929 125.499 120.570 0.000 0.000 2.428 504 I HA 0.563 4.733 4.170 -0.000 0.000 0.296 504 I C -0.228 175.889 176.117 -0.000 0.000 0.985 504 I CA -0.424 60.876 61.300 0.000 0.000 1.260 504 I CB 1.391 39.391 38.000 0.000 0.000 1.389 504 I HN 1.021 nan 8.210 nan 0.000 0.484 505 N N 7.219 125.919 118.700 -0.000 0.000 2.493 505 N HA 0.302 5.042 4.740 -0.000 0.000 0.279 505 N C -1.415 174.095 175.510 -0.000 0.000 1.082 505 N CA -0.707 52.343 53.050 -0.000 0.000 0.963 505 N CB 1.266 39.753 38.487 -0.000 0.000 1.627 505 N HN 0.318 nan 8.380 nan 0.000 0.499 506 I N 1.593 122.163 120.570 -0.000 0.000 2.834 506 I HA 0.199 4.369 4.170 -0.000 0.000 0.305 506 I C 1.021 177.138 176.117 -0.000 0.000 1.008 506 I CA -0.107 61.192 61.300 -0.000 0.000 1.273 506 I CB 1.137 39.137 38.000 -0.000 0.000 1.432 506 I HN 0.634 nan 8.210 nan 0.000 0.557 507 E N 1.744 121.944 120.200 -0.000 0.000 2.411 507 E HA 0.039 4.389 4.350 -0.000 0.000 0.204 507 E C -0.146 176.453 176.600 -0.001 0.000 1.059 507 E CA 0.070 56.469 56.400 -0.001 0.000 1.112 507 E CB -0.150 29.549 29.700 -0.001 0.000 1.168 507 E HN 0.588 nan 8.360 nan 0.000 0.445 508 D N -0.710 119.690 120.400 -0.001 0.000 2.561 508 D HA 0.065 4.705 4.640 -0.000 0.000 0.232 508 D C 0.554 176.853 176.300 -0.001 0.000 1.198 508 D CA -0.201 53.799 54.000 -0.001 0.000 0.826 508 D CB -0.099 40.700 40.800 -0.000 0.000 0.992 508 D HN 0.009 nan 8.370 nan 0.000 0.490 509 L N -0.461 120.761 121.223 -0.001 0.000 2.470 509 L HA 0.317 4.657 4.340 -0.000 0.000 0.243 509 L C 0.903 177.773 176.870 -0.001 0.000 1.227 509 L CA -0.579 54.260 54.840 -0.001 0.000 0.824 509 L CB 0.341 42.400 42.059 -0.001 0.000 1.175 509 L HN -0.024 nan 8.230 nan 0.000 0.503 510 T N -1.166 113.387 114.554 -0.001 0.000 2.912 510 T HA 0.111 4.461 4.350 -0.000 0.000 0.280 510 T C 0.973 175.672 174.700 -0.001 0.000 0.989 510 T CA -0.702 61.397 62.100 -0.001 0.000 0.995 510 T CB 1.331 70.199 68.868 -0.001 0.000 1.077 510 T HN 0.478 nan 8.240 nan 0.000 0.531 511 E N 1.006 121.206 120.200 -0.001 0.000 2.085 511 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 511 E C 1.984 178.583 176.600 -0.001 0.000 0.994 511 E CA 1.245 57.645 56.400 -0.001 0.000 0.801 511 E CB -0.133 29.566 29.700 -0.001 0.000 0.743 511 E HN 0.561 nan 8.360 nan 0.000 0.453 512 K N 0.813 121.212 120.400 -0.001 0.000 2.026 512 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 512 K C 1.556 178.156 176.600 -0.001 0.000 1.048 512 K CA 1.516 57.802 56.287 -0.001 0.000 0.929 512 K CB 0.049 32.549 32.500 -0.001 0.000 0.713 512 K HN -0.048 nan 8.250 nan 0.000 0.439 513 D N 0.845 121.245 120.400 -0.001 0.000 2.182 513 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 513 D C 1.675 177.974 176.300 -0.001 0.000 0.986 513 D CA 1.259 55.258 54.000 -0.001 0.000 0.847 513 D CB 0.082 40.882 40.800 -0.001 0.000 0.942 513 D HN 0.356 nan 8.370 nan 0.000 0.467 514 K N 0.132 120.531 120.400 -0.001 0.000 2.076 514 K HA 0.058 4.378 4.320 -0.000 0.000 0.204 514 K C 2.407 179.006 176.600 -0.002 0.000 1.051 514 K CA 0.168 56.454 56.287 -0.002 0.000 0.949 514 K CB 0.011 32.510 32.500 -0.002 0.000 0.726 514 K HN 0.088 nan 8.250 nan 0.000 0.443 515 L N 1.558 122.780 121.223 -0.002 0.000 2.046 515 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 515 L C 2.228 179.097 176.870 -0.002 0.000 1.077 515 L CA 1.478 56.317 54.840 -0.002 0.000 0.747 515 L CB -0.287 41.771 42.059 -0.002 0.000 0.896 515 L HN 0.165 nan 8.230 nan 0.000 0.432 516 K N -0.243 120.156 120.400 -0.002 0.000 1.977 516 K HA -0.231 4.089 4.320 -0.000 0.000 0.218 516 K C 2.056 178.655 176.600 -0.002 0.000 1.051 516 K CA 1.737 58.023 56.287 -0.002 0.000 0.953 516 K CB -0.324 32.175 32.500 -0.001 0.000 0.727 516 K HN 0.174 nan 8.250 nan 0.000 0.445 517 M N 0.842 120.441 119.600 -0.002 0.000 2.143 517 M HA -0.265 4.215 4.480 -0.000 0.000 0.258 517 M C 2.357 178.655 176.300 -0.002 0.000 1.071 517 M CA 1.640 56.939 55.300 -0.002 0.000 1.088 517 M CB -0.333 32.266 32.600 -0.002 0.000 1.360 517 M HN 0.266 nan 8.290 nan 0.000 0.404 518 E N 0.444 120.643 120.200 -0.002 0.000 2.051 518 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 518 E C 1.858 178.457 176.600 -0.003 0.000 0.991 518 E CA 1.878 58.276 56.400 -0.003 0.000 0.799 518 E CB 0.014 29.712 29.700 -0.003 0.000 0.748 518 E HN 0.483 nan 8.360 nan 0.000 0.449 519 V N -0.615 119.298 119.914 -0.002 0.000 2.515 519 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 519 V C 1.633 177.726 176.094 -0.002 0.000 1.058 519 V CA 1.961 64.260 62.300 -0.002 0.000 1.064 519 V CB -0.506 31.316 31.823 -0.002 0.000 0.675 519 V HN 0.109 nan 8.190 nan 0.000 0.461 520 D N 0.303 120.702 120.400 -0.002 0.000 2.084 520 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 520 D C 2.196 178.495 176.300 -0.002 0.000 0.990 520 D CA 2.092 56.091 54.000 -0.002 0.000 0.826 520 D CB -0.260 40.539 40.800 -0.002 0.000 0.971 520 D HN 0.555 nan 8.370 nan 0.000 0.453 521 Q N 0.884 120.682 119.800 -0.002 0.000 2.061 521 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 521 Q C 2.322 178.320 176.000 -0.003 0.000 0.984 521 Q CA 1.076 56.877 55.803 -0.003 0.000 0.846 521 Q CB -0.653 28.083 28.738 -0.003 0.000 0.902 521 Q HN 0.285 nan 8.270 nan 0.000 0.421 522 L N 0.037 121.258 121.223 -0.003 0.000 2.081 522 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 522 L C 2.315 179.183 176.870 -0.003 0.000 1.080 522 L CA 1.698 56.535 54.840 -0.004 0.000 0.754 522 L CB -0.316 41.740 42.059 -0.003 0.000 0.893 522 L HN 0.236 nan 8.230 nan 0.000 0.433 523 K N -0.284 120.115 120.400 -0.003 0.000 2.062 523 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 523 K C 2.126 178.724 176.600 -0.003 0.000 1.051 523 K CA 1.101 57.387 56.287 -0.003 0.000 0.941 523 K CB -0.088 32.410 32.500 -0.002 0.000 0.719 523 K HN 0.155 nan 8.250 nan 0.000 0.440 524 K N 1.816 122.214 120.400 -0.003 0.000 2.026 524 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 524 K C 1.767 178.365 176.600 -0.003 0.000 1.048 524 K CA 1.680 57.966 56.287 -0.003 0.000 0.929 524 K CB 0.083 32.581 32.500 -0.002 0.000 0.713 524 K HN 0.124 nan 8.250 nan 0.000 0.439 525 E N 0.033 120.231 120.200 -0.003 0.000 2.160 525 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 525 E C 1.910 178.507 176.600 -0.004 0.000 0.991 525 E CA 1.256 57.654 56.400 -0.004 0.000 0.810 525 E CB 0.062 29.760 29.700 -0.005 0.000 0.742 525 E HN 0.131 nan 8.360 nan 0.000 0.466 526 V N 1.362 121.274 119.914 -0.004 0.000 2.515 526 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 526 V C 2.489 178.581 176.094 -0.003 0.000 1.058 526 V CA 2.057 64.355 62.300 -0.004 0.000 1.064 526 V CB -0.787 31.034 31.823 -0.003 0.000 0.675 526 V HN 0.473 nan 8.190 nan 0.000 0.461 527 T N -1.788 112.765 114.554 -0.003 0.000 3.215 527 T HA 0.081 4.431 4.350 -0.000 0.000 0.254 527 T C 0.479 175.177 174.700 -0.002 0.000 1.149 527 T CA -0.029 62.070 62.100 -0.002 0.000 1.042 527 T CB -0.401 68.466 68.868 -0.002 0.000 0.966 527 T HN 0.178 nan 8.240 nan 0.000 0.534 528 L N 2.438 123.659 121.223 -0.003 0.000 2.360 528 L HA 0.329 4.669 4.340 -0.000 0.000 0.276 528 L C -0.115 176.754 176.870 -0.003 0.000 1.121 528 L CA -0.205 54.633 54.840 -0.003 0.000 0.845 528 L CB 0.393 42.450 42.059 -0.004 0.000 1.143 528 L HN 0.188 nan 8.230 nan 0.000 0.452 529 E N 5.767 125.965 120.200 -0.002 0.000 2.194 529 E HA 0.279 4.629 4.350 -0.000 0.000 0.284 529 E C -0.569 176.030 176.600 -0.002 0.000 1.035 529 E CA -0.326 56.073 56.400 -0.002 0.000 0.836 529 E CB 0.802 30.501 29.700 -0.001 0.000 1.070 529 E HN 0.535 nan 8.360 nan 0.000 0.401 530 R N 2.323 122.821 120.500 -0.003 0.000 2.573 530 R HA 0.489 4.829 4.340 -0.000 0.000 0.272 530 R C -0.055 176.244 176.300 -0.002 0.000 1.009 530 R CA -0.698 55.400 56.100 -0.003 0.000 1.059 530 R CB 1.381 31.678 30.300 -0.005 0.000 1.112 530 R HN 0.425 nan 8.270 nan 0.000 0.517 531 M N 1.958 121.557 119.600 -0.002 0.000 2.478 531 M HA 0.341 4.821 4.480 -0.000 0.000 0.327 531 M C -0.945 175.355 176.300 -0.000 0.000 1.187 531 M CA -0.710 54.591 55.300 0.001 0.000 1.022 531 M CB 1.177 33.779 32.600 0.004 0.000 1.629 531 M HN 0.422 nan 8.290 nan 0.000 0.461 532 L N 4.058 125.282 121.223 0.002 0.000 2.462 532 L HA 0.035 4.375 4.340 -0.000 0.000 0.272 532 L C 1.222 178.093 176.870 0.001 0.000 1.166 532 L CA -0.570 54.271 54.840 0.001 0.000 0.880 532 L CB 0.679 42.740 42.059 0.003 0.000 1.142 532 L HN 0.741 nan 8.230 nan 0.000 0.473 533 V N 2.054 121.965 119.914 -0.005 0.000 2.370 533 V HA -0.335 3.785 4.120 -0.000 0.000 0.252 533 V C 2.388 178.481 176.094 -0.001 0.000 1.068 533 V CA 2.250 64.544 62.300 -0.010 0.000 1.061 533 V CB -0.677 31.135 31.823 -0.019 0.000 0.656 533 V HN 1.091 nan 8.190 nan 0.000 0.455 534 S N 0.704 116.407 115.700 0.004 0.000 2.365 534 S HA -0.342 4.128 4.470 -0.000 0.000 0.225 534 S C 1.955 176.568 174.600 0.022 0.000 1.039 534 S CA 1.908 60.115 58.200 0.012 0.000 1.033 534 S CB -0.496 62.710 63.200 0.010 0.000 0.887 534 S HN 0.514 nan 8.310 nan 0.000 0.447 535 K N 0.965 121.377 120.400 0.020 0.000 2.148 535 K HA 0.081 4.401 4.320 -0.000 0.000 0.204 535 K C 2.051 178.674 176.600 0.038 0.000 1.050 535 K CA 1.474 57.777 56.287 0.027 0.000 0.942 535 K CB -1.087 31.425 32.500 0.020 0.000 0.724 535 K HN 0.578 nan 8.250 nan 0.000 0.446 536 C N -0.534 118.785 119.300 0.033 0.000 2.476 536 C HA -0.063 4.397 4.460 -0.000 0.000 0.278 536 C C 2.737 177.776 174.990 0.083 0.000 1.274 536 C CA 0.589 59.635 59.018 0.046 0.000 1.713 536 C CB -1.040 26.710 27.740 0.017 0.000 2.039 536 C HN 0.617 nan 8.230 nan 0.000 0.484 537 C N 0.381 119.717 119.300 0.059 0.000 2.413 537 C HA -0.116 4.344 4.460 -0.000 0.000 0.276 537 C C 2.673 177.745 174.990 0.137 0.000 1.248 537 C CA 1.557 60.629 59.018 0.090 0.000 1.742 537 C CB -1.319 26.445 27.740 0.041 0.000 2.017 537 C HN 0.655 nan 8.230 nan 0.000 0.481 538 E N 1.335 121.590 120.200 0.092 0.000 2.085 538 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 538 E C 1.948 178.608 176.600 0.099 0.000 0.994 538 E CA 1.598 58.047 56.400 0.083 0.000 0.801 538 E CB -0.306 29.427 29.700 0.055 0.000 0.743 538 E HN 0.638 nan 8.360 nan 0.000 0.453 539 E N -1.149 119.116 120.200 0.108 0.000 2.152 539 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 539 E C 1.778 178.466 176.600 0.147 0.000 0.983 539 E CA 0.689 57.154 56.400 0.109 0.000 0.818 539 E CB -0.214 29.538 29.700 0.087 0.000 0.758 539 E HN 0.285 nan 8.360 nan 0.000 0.467 540 F N 2.130 122.106 119.950 0.045 0.000 2.084 540 F HA -0.159 4.368 4.527 -0.000 0.000 0.296 540 F C 2.507 178.362 175.800 0.092 0.000 1.111 540 F CA 1.391 59.425 58.000 0.057 0.000 1.224 540 F CB -0.030 38.985 39.000 0.026 0.000 0.991 540 F HN -0.178 nan 8.300 nan 0.000 0.471 541 R N 1.073 121.716 120.500 0.238 0.000 2.103 541 R HA -0.252 4.088 4.340 -0.000 0.000 0.242 541 R C 1.958 178.277 176.300 0.032 0.000 1.142 541 R CA 2.351 58.527 56.100 0.126 0.000 0.960 541 R CB -1.658 28.719 30.300 0.128 0.000 0.858 541 R HN 0.470 nan 8.270 nan 0.000 0.439 542 D N -0.665 119.764 120.400 0.048 0.000 2.084 542 D HA -0.229 4.411 4.640 -0.000 0.000 0.194 542 D C 1.842 178.142 176.300 -0.001 0.000 0.990 542 D CA 1.400 55.416 54.000 0.025 0.000 0.826 542 D CB -0.346 40.481 40.800 0.046 0.000 0.971 542 D HN 0.310 nan 8.370 nan 0.000 0.453 543 Y N 1.368 121.597 120.300 -0.119 0.000 2.097 543 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 543 Y C 2.368 178.157 175.900 -0.184 0.000 1.152 543 Y CA 1.749 59.758 58.100 -0.152 0.000 1.136 543 Y CB -0.498 37.841 38.460 -0.201 0.000 0.975 543 Y HN -0.152 nan 8.280 nan 0.000 0.498 544 V N 0.636 120.473 119.914 -0.129 0.000 2.295 544 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 544 V C 2.339 178.344 176.094 -0.149 0.000 1.049 544 V CA 2.269 64.460 62.300 -0.182 0.000 1.024 544 V CB -0.783 30.902 31.823 -0.229 0.000 0.648 544 V HN 0.503 nan 8.190 nan 0.000 0.447 545 E N 0.750 120.890 120.200 -0.100 0.000 2.110 545 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 545 E C 2.122 178.668 176.600 -0.090 0.000 0.988 545 E CA 1.605 57.964 56.400 -0.068 0.000 0.804 545 E CB -0.075 29.605 29.700 -0.034 0.000 0.745 545 E HN 0.880 nan 8.360 nan 0.000 0.458 546 E N -0.432 119.694 120.200 -0.124 0.000 2.482 546 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 546 E C 1.707 178.207 176.600 -0.166 0.000 1.047 546 E CA 0.291 56.614 56.400 -0.128 0.000 0.869 546 E CB 0.156 29.780 29.700 -0.126 0.000 0.836 546 E HN 0.171 nan 8.360 nan 0.000 0.520 547 R N 0.478 120.850 120.500 -0.214 0.000 2.316 547 R HA 0.094 4.434 4.340 -0.000 0.000 0.201 547 R C 2.296 178.516 176.300 -0.135 0.000 0.888 547 R CA 0.784 56.754 56.100 -0.217 0.000 1.041 547 R CB 0.323 30.399 30.300 -0.372 0.000 1.115 547 R HN 0.194 nan 8.270 nan 0.000 0.559 548 S N 0.478 116.112 115.700 -0.109 0.000 2.419 548 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 548 S C 2.020 176.591 174.600 -0.048 0.000 1.016 548 S CA 1.183 59.345 58.200 -0.064 0.000 0.974 548 S CB -0.444 62.729 63.200 -0.046 0.000 0.786 548 S HN 0.409 nan 8.310 nan 0.000 0.492 549 G N 0.634 109.402 108.800 -0.054 0.000 2.509 549 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.218 549 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.218 549 G C 1.267 176.145 174.900 -0.036 0.000 1.124 549 G CA 0.646 45.722 45.100 -0.040 0.000 0.776 549 G HN 0.583 nan 8.290 nan 0.000 0.547 550 E N -0.098 120.074 120.200 -0.046 0.000 2.526 550 E HA 0.092 4.442 4.350 -0.000 0.000 0.208 550 E C -0.056 176.527 176.600 -0.029 0.000 0.997 550 E CA -0.404 55.974 56.400 -0.037 0.000 0.961 550 E CB 0.225 29.898 29.700 -0.046 0.000 1.030 550 E HN 0.125 nan 8.360 nan 0.000 0.483 551 D N 0.517 120.899 120.400 -0.030 0.000 2.358 551 D HA 0.006 4.646 4.640 -0.000 0.000 0.258 551 D C -1.739 174.556 176.300 -0.009 0.000 1.223 551 D CA -1.819 52.170 54.000 -0.019 0.000 0.886 551 D CB 1.528 42.316 40.800 -0.020 0.000 1.120 551 D HN 0.003 nan 8.370 nan 0.000 0.482 552 P HA -0.088 nan 4.420 nan 0.000 0.216 552 P C 1.362 178.663 177.300 0.002 0.000 1.150 552 P CA 0.893 63.997 63.100 0.006 0.000 0.837 552 P CB 0.260 31.970 31.700 0.017 0.000 0.786 553 L N -2.104 119.118 121.223 -0.002 0.000 2.554 553 L HA -0.007 4.333 4.340 -0.000 0.000 0.226 553 L C 1.874 178.741 176.870 -0.004 0.000 1.137 553 L CA 0.421 55.257 54.840 -0.006 0.000 0.863 553 L CB -0.277 41.777 42.059 -0.009 0.000 0.985 553 L HN -0.089 nan 8.230 nan 0.000 0.451 554 V N -0.919 118.993 119.914 -0.004 0.000 2.521 554 V HA -0.025 4.095 4.120 -0.000 0.000 0.239 554 V C 2.247 178.339 176.094 -0.004 0.000 1.053 554 V CA 1.005 63.302 62.300 -0.004 0.000 1.073 554 V CB -0.029 31.790 31.823 -0.006 0.000 0.746 554 V HN 0.258 nan 8.190 nan 0.000 0.476 555 K N 0.293 120.689 120.400 -0.005 0.000 2.211 555 K HA 0.316 4.636 4.320 -0.000 0.000 0.201 555 K C 0.963 177.562 176.600 -0.001 0.000 1.052 555 K CA 1.053 57.338 56.287 -0.004 0.000 0.973 555 K CB 0.039 32.535 32.500 -0.006 0.000 0.766 555 K HN 0.551 nan 8.250 nan 0.000 0.466 556 G N 1.137 109.938 108.800 0.001 0.000 2.587 556 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 556 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 556 G C -0.932 173.973 174.900 0.009 0.000 1.236 556 G CA -0.902 44.201 45.100 0.004 0.000 0.820 556 G HN 0.055 nan 8.290 nan 0.000 0.645 557 I N 1.577 122.156 120.570 0.016 0.000 2.377 557 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 557 I C -1.919 174.211 176.117 0.022 0.000 0.987 557 I CA -2.093 59.221 61.300 0.023 0.000 1.185 557 I CB 2.054 40.079 38.000 0.041 0.000 1.341 557 I HN 0.236 nan 8.210 nan 0.000 0.455 558 P HA 0.023 nan 4.420 nan 0.000 0.267 558 P C 0.535 177.846 177.300 0.019 0.000 1.205 558 P CA -0.084 63.024 63.100 0.014 0.000 0.765 558 P CB 0.732 32.438 31.700 0.010 0.000 0.828 559 E N 2.209 122.421 120.200 0.018 0.000 2.187 559 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 559 E C 0.910 177.521 176.600 0.019 0.000 1.004 559 E CA 1.845 58.258 56.400 0.022 0.000 0.813 559 E CB -0.356 29.355 29.700 0.018 0.000 0.736 559 E HN 0.400 nan 8.360 nan 0.000 0.468 560 D N -0.641 119.767 120.400 0.013 0.000 2.234 560 D HA -0.022 4.618 4.640 -0.000 0.000 0.205 560 D C 0.889 177.194 176.300 0.007 0.000 0.962 560 D CA 0.848 54.852 54.000 0.008 0.000 0.855 560 D CB 0.091 40.893 40.800 0.004 0.000 0.951 560 D HN 0.192 nan 8.370 nan 0.000 0.500 561 K N 0.238 120.645 120.400 0.012 0.000 2.437 561 K HA 0.078 4.398 4.320 -0.000 0.000 0.198 561 K C 0.287 176.903 176.600 0.027 0.000 1.024 561 K CA -0.216 56.079 56.287 0.014 0.000 1.148 561 K CB 0.223 32.731 32.500 0.013 0.000 0.860 561 K HN -0.073 nan 8.250 nan 0.000 0.515 562 N N 1.598 120.320 118.700 0.037 0.000 2.426 562 N HA 0.126 4.866 4.740 -0.000 0.000 0.257 562 N C -2.215 173.325 175.510 0.051 0.000 1.002 562 N CA -2.145 50.950 53.050 0.075 0.000 0.942 562 N CB 1.612 40.154 38.487 0.093 0.000 1.112 562 N HN -0.179 nan 8.380 nan 0.000 0.499 563 P HA 0.012 nan 4.420 nan 0.000 0.222 563 P C -0.075 177.018 177.300 -0.345 0.000 1.147 563 P CA 1.076 64.061 63.100 -0.192 0.000 0.790 563 P CB 0.059 31.586 31.700 -0.289 0.000 0.780 564 F N -0.584 119.366 119.950 0.000 0.000 2.819 564 F HA 0.249 4.776 4.527 -0.000 0.000 0.294 564 F C 1.148 176.949 175.800 0.000 0.000 1.166 564 F CA -0.913 57.087 58.000 0.001 0.000 1.374 564 F CB -0.604 38.397 39.000 0.001 0.000 0.956 564 F HN -0.254 nan 8.300 nan 0.000 0.509 565 K N 1.164 121.622 120.400 0.096 0.000 2.397 565 K HA -0.079 4.241 4.320 -0.000 0.000 0.265 565 K C 0.487 177.119 176.600 0.053 0.000 0.982 565 K CA -0.267 56.058 56.287 0.064 0.000 0.931 565 K CB 0.478 32.994 32.500 0.027 0.000 0.943 565 K HN 0.023 nan 8.250 nan 0.000 0.501 566 E N 3.032 123.258 120.200 0.043 0.000 2.734 566 E HA -0.088 4.262 4.350 -0.000 0.000 0.235 566 E C -0.774 175.839 176.600 0.022 0.000 1.107 566 E CA 0.077 56.497 56.400 0.034 0.000 0.951 566 E CB -0.248 29.466 29.700 0.025 0.000 0.955 566 E HN 0.396 nan 8.360 nan 0.000 0.515 567 L N 4.963 126.200 121.223 0.024 0.000 2.628 567 L HA 0.028 4.368 4.340 -0.000 0.000 0.274 567 L C -0.283 176.591 176.870 0.006 0.000 1.209 567 L CA 1.258 56.105 54.840 0.011 0.000 0.930 567 L CB -0.137 41.930 42.059 0.014 0.000 1.183 567 L HN 0.588 nan 8.230 nan 0.000 0.492 568 K N 0.000 120.400 120.400 -0.000 0.000 0.000 568 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 568 K CA 0.000 56.286 56.287 -0.001 0.000 0.000 568 K CB 0.000 32.500 32.500 0.000 0.000 0.000 568 K HN 0.000 nan 8.250 nan 0.000 0.000