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 3eb5_1_A DATA FIRST_RESID 540 DATA SEQUENCE SDLPVEEQLR RLQEERTCKV CMDKEVSIVF IPCGHLVVCK DCAPSLRKCP DATA SEQUENCE ICRSTIKGTV RTFLS 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 540 S HA 0.000 nan 4.470 nan 0.000 0.327 540 S C 0.000 174.601 174.600 0.002 0.000 1.055 540 S CA 0.000 58.201 58.200 0.002 0.000 1.107 540 S CB 0.000 63.201 63.200 0.002 0.000 0.593 541 D N -0.343 120.058 120.400 0.001 0.000 2.911 541 D HA -0.118 4.523 4.640 0.001 0.000 0.199 541 D C -0.595 175.706 176.300 0.001 0.000 1.041 541 D CA 1.497 55.498 54.000 0.001 0.000 1.013 541 D CB -0.956 39.845 40.800 0.001 0.000 1.093 541 D HN 0.576 nan 8.370 nan 0.000 0.431 542 L N -0.197 121.027 121.223 0.001 0.000 2.319 542 L HA 0.595 4.936 4.340 0.001 0.000 0.267 542 L C -1.924 174.947 176.870 0.001 0.000 1.011 542 L CA -1.892 52.949 54.840 0.001 0.000 0.818 542 L CB 0.931 42.991 42.059 0.001 0.000 1.316 542 L HN -0.310 nan 8.230 nan 0.000 0.432 543 P HA -0.079 nan 4.420 nan 0.000 0.263 543 P C 0.946 178.246 177.300 0.001 0.000 1.162 543 P CA 0.210 63.311 63.100 0.001 0.000 0.758 543 P CB 0.367 32.067 31.700 0.000 0.000 0.773 544 V N 3.860 123.774 119.914 0.001 0.000 2.287 544 V HA -0.264 3.856 4.120 0.001 0.000 0.248 544 V C 2.316 178.410 176.094 0.001 0.000 1.053 544 V CA 2.337 64.637 62.300 0.001 0.000 1.027 544 V CB -0.997 30.826 31.823 0.001 0.000 0.646 544 V HN 0.701 nan 8.190 nan 0.000 0.447 545 E N 0.380 120.581 120.200 0.000 0.000 2.265 545 E HA -0.287 4.063 4.350 0.001 0.000 0.196 545 E C 1.938 178.538 176.600 0.000 0.000 0.996 545 E CA 1.607 58.007 56.400 0.000 0.000 0.832 545 E CB -0.250 29.450 29.700 0.000 0.000 0.756 545 E HN 0.633 nan 8.360 nan 0.000 0.491 546 E N 1.477 121.677 120.200 0.000 0.000 2.076 546 E HA -0.102 4.248 4.350 0.001 0.000 0.190 546 E C 2.151 178.751 176.600 -0.000 0.000 0.979 546 E CA 1.166 57.566 56.400 -0.000 0.000 0.807 546 E CB -0.079 29.621 29.700 0.000 0.000 0.761 546 E HN 0.351 nan 8.360 nan 0.000 0.454 547 Q N -0.370 119.431 119.800 0.000 0.000 2.084 547 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 547 Q C 2.163 178.163 176.000 0.000 0.000 0.978 547 Q CA 1.337 57.140 55.803 0.000 0.000 0.844 547 Q CB -0.187 28.551 28.738 0.001 0.000 0.898 547 Q HN 0.272 nan 8.270 nan 0.000 0.426 548 L N 0.972 122.195 121.223 0.000 0.000 2.083 548 L HA -0.176 4.165 4.340 0.001 0.000 0.209 548 L C 2.322 179.192 176.870 -0.000 0.000 1.083 548 L CA 1.741 56.581 54.840 0.000 0.000 0.752 548 L CB -0.411 41.648 42.059 0.000 0.000 0.899 548 L HN 0.047 nan 8.230 nan 0.000 0.433 549 R N -0.591 119.908 120.500 -0.001 0.000 2.096 549 R HA -0.143 4.198 4.340 0.001 0.000 0.235 549 R C 2.408 178.707 176.300 -0.002 0.000 1.127 549 R CA 1.432 57.531 56.100 -0.001 0.000 0.968 549 R CB -0.128 30.171 30.300 -0.001 0.000 0.861 549 R HN 0.376 nan 8.270 nan 0.000 0.440 550 R N 0.053 120.552 120.500 -0.002 0.000 2.092 550 R HA -0.032 4.308 4.340 0.001 0.000 0.231 550 R C 2.356 178.654 176.300 -0.002 0.000 1.119 550 R CA 1.205 57.304 56.100 -0.002 0.000 0.970 550 R CB -0.153 30.146 30.300 -0.001 0.000 0.864 550 R HN 0.260 nan 8.270 nan 0.000 0.440 551 L N 0.264 121.486 121.223 -0.002 0.000 2.109 551 L HA -0.139 4.201 4.340 0.001 0.000 0.207 551 L C 2.393 179.262 176.870 -0.003 0.000 1.086 551 L CA 1.233 56.072 54.840 -0.001 0.000 0.760 551 L CB -0.455 41.604 42.059 -0.000 0.000 0.910 551 L HN 0.232 nan 8.230 nan 0.000 0.437 552 Q N 0.039 119.838 119.800 -0.002 0.000 2.096 552 Q HA -0.281 4.059 4.340 0.001 0.000 0.204 552 Q C 2.142 178.138 176.000 -0.005 0.000 0.982 552 Q CA 1.884 57.685 55.803 -0.003 0.000 0.850 552 Q CB -0.089 28.648 28.738 -0.002 0.000 0.901 552 Q HN 0.447 nan 8.270 nan 0.000 0.422 553 E N 0.730 120.927 120.200 -0.006 0.000 2.077 553 E HA -0.237 4.113 4.350 0.001 0.000 0.193 553 E C 1.703 178.296 176.600 -0.012 0.000 0.989 553 E CA 1.376 57.772 56.400 -0.008 0.000 0.800 553 E CB 0.105 29.801 29.700 -0.008 0.000 0.746 553 E HN 0.469 nan 8.360 nan 0.000 0.452 554 E N -0.067 120.127 120.200 -0.011 0.000 2.427 554 E HA -0.140 4.210 4.350 0.001 0.000 0.196 554 E C 2.023 178.613 176.600 -0.017 0.000 1.028 554 E CA 0.320 56.712 56.400 -0.014 0.000 0.864 554 E CB 0.044 29.739 29.700 -0.008 0.000 0.813 554 E HN 0.028 nan 8.360 nan 0.000 0.514 555 R N 0.693 121.185 120.500 -0.014 0.000 2.308 555 R HA 0.119 4.459 4.340 0.001 0.000 0.202 555 R C -0.290 176.000 176.300 -0.017 0.000 0.898 555 R CA 0.331 56.422 56.100 -0.015 0.000 1.046 555 R CB 0.571 30.867 30.300 -0.007 0.000 1.026 555 R HN 0.025 nan 8.270 nan 0.000 0.512 556 T N 0.334 114.878 114.554 -0.016 0.000 2.867 556 T HA 0.122 4.473 4.350 0.001 0.000 0.282 556 T C -0.369 174.320 174.700 -0.019 0.000 1.000 556 T CA -0.439 61.652 62.100 -0.014 0.000 1.042 556 T CB 1.771 70.634 68.868 -0.009 0.000 0.973 556 T HN 0.167 nan 8.240 nan 0.000 0.465 557 C N 3.382 122.672 119.300 -0.018 0.000 2.538 557 C HA 0.100 4.560 4.460 0.001 0.000 0.408 557 C C 1.694 176.679 174.990 -0.009 0.000 1.421 557 C CA 0.008 59.016 59.018 -0.017 0.000 1.642 557 C CB -0.688 27.047 27.740 -0.009 0.000 2.553 557 C HN 0.880 nan 8.230 nan 0.000 0.604 558 K N 3.281 123.678 120.400 -0.006 0.000 2.486 558 K HA 0.020 4.341 4.320 0.001 0.000 0.194 558 K C 1.484 178.090 176.600 0.010 0.000 1.033 558 K CA 1.237 57.523 56.287 -0.001 0.000 1.004 558 K CB 0.063 32.560 32.500 -0.005 0.000 0.798 558 K HN 0.792 nan 8.250 nan 0.000 0.495 559 V N -2.545 117.379 119.914 0.017 0.000 2.908 559 V HA -0.016 4.104 4.120 0.001 0.000 0.240 559 V C 1.793 177.895 176.094 0.013 0.000 1.117 559 V CA 0.727 63.038 62.300 0.019 0.000 1.133 559 V CB 0.025 31.867 31.823 0.033 0.000 0.857 559 V HN 0.315 nan 8.190 nan 0.000 0.478 560 C N 0.237 119.544 119.300 0.011 0.000 2.673 560 C HA 0.392 4.852 4.460 0.001 0.000 0.264 560 C C 1.731 176.724 174.990 0.005 0.000 1.304 560 C CA 0.041 59.063 59.018 0.008 0.000 1.727 560 C CB -0.508 27.237 27.740 0.009 0.000 1.932 560 C HN 0.629 nan 8.230 nan 0.000 0.563 561 M N 1.759 121.360 119.600 0.002 0.000 2.436 561 M HA -0.222 4.258 4.480 0.001 0.000 0.197 561 M C 0.096 176.397 176.300 0.000 0.000 0.442 561 M CA 1.624 56.924 55.300 -0.000 0.000 0.473 561 M CB -2.829 29.771 32.600 0.000 0.000 1.685 561 M HN 0.810 nan 8.290 nan 0.000 0.835 562 D N -0.042 120.359 120.400 0.001 0.000 3.054 562 D HA 0.253 4.893 4.640 0.001 0.000 0.209 562 D C 0.274 176.575 176.300 0.002 0.000 1.527 562 D CA 0.378 54.379 54.000 0.002 0.000 1.427 562 D CB 0.525 41.328 40.800 0.004 0.000 1.059 562 D HN 0.348 nan 8.370 nan 0.000 0.243 563 K N 0.932 121.334 120.400 0.002 0.000 2.230 563 K HA 0.207 4.527 4.320 0.001 0.000 0.253 563 K C 0.124 176.723 176.600 -0.003 0.000 1.008 563 K CA -0.138 56.151 56.287 0.003 0.000 0.910 563 K CB 0.677 33.180 32.500 0.005 0.000 0.994 563 K HN 0.321 nan 8.250 nan 0.000 0.495 564 E N 0.238 120.437 120.200 -0.002 0.000 2.349 564 E HA 0.178 4.528 4.350 0.001 0.000 0.265 564 E C -0.210 176.375 176.600 -0.025 0.000 1.064 564 E CA -1.026 55.369 56.400 -0.009 0.000 0.886 564 E CB 0.744 30.444 29.700 -0.001 0.000 1.036 564 E HN 0.289 nan 8.360 nan 0.000 0.413 565 V N 0.706 120.595 119.914 -0.041 0.000 2.788 565 V HA 0.111 4.231 4.120 0.001 0.000 0.307 565 V C 0.581 176.622 176.094 -0.088 0.000 1.069 565 V CA 0.541 62.797 62.300 -0.074 0.000 1.173 565 V CB 0.803 32.575 31.823 -0.086 0.000 0.925 565 V HN 0.913 nan 8.190 nan 0.000 0.492 566 S N 2.726 118.349 115.700 -0.129 0.000 2.822 566 S HA 0.381 4.851 4.470 0.001 0.000 0.251 566 S C -0.347 174.120 174.600 -0.222 0.000 0.946 566 S CA -0.375 57.723 58.200 -0.169 0.000 1.377 566 S CB 0.026 63.150 63.200 -0.128 0.000 1.230 566 S HN 0.597 nan 8.310 nan 0.000 0.671 567 I N 2.566 122.998 120.570 -0.229 0.000 2.436 567 I HA 0.531 4.701 4.170 0.001 0.000 0.289 567 I C -0.607 175.294 176.117 -0.360 0.000 1.010 567 I CA -0.946 60.200 61.300 -0.256 0.000 1.098 567 I CB 1.906 39.780 38.000 -0.210 0.000 1.266 567 I HN 0.018 nan 8.210 nan 0.000 0.434 568 V N 6.523 126.279 119.914 -0.263 0.000 2.407 568 V HA 0.353 4.473 4.120 0.001 0.000 0.278 568 V C -0.083 175.931 176.094 -0.133 0.000 1.037 568 V CA -0.568 61.591 62.300 -0.235 0.000 0.900 568 V CB 1.128 32.875 31.823 -0.127 0.000 0.983 568 V HN 0.299 nan 8.190 nan 0.000 0.459 569 F N 4.859 124.808 119.950 -0.003 0.000 2.429 569 F HA 0.468 4.995 4.527 0.000 0.000 0.348 569 F C 0.504 176.292 175.800 -0.021 0.000 1.109 569 F CA -0.853 57.145 58.000 -0.003 0.000 1.232 569 F CB 0.410 39.425 39.000 0.024 0.000 1.157 569 F HN 0.223 nan 8.300 nan 0.000 0.564 570 I N 5.514 126.198 120.570 0.189 0.000 2.404 570 I HA 0.239 4.409 4.170 0.001 0.000 0.293 570 I C -1.592 174.559 176.117 0.057 0.000 0.992 570 I CA -1.761 59.591 61.300 0.085 0.000 1.149 570 I CB 2.388 40.418 38.000 0.049 0.000 1.315 570 I HN 0.375 nan 8.210 nan 0.000 0.446 571 P HA -0.007 nan 4.420 nan 0.000 0.245 571 P C 1.533 178.833 177.300 0.000 0.000 1.203 571 P CA 0.427 63.534 63.100 0.012 0.000 0.792 571 P CB 0.037 31.736 31.700 -0.002 0.000 0.997 572 C N -1.156 118.153 119.300 0.015 0.000 2.422 572 C HA 0.273 4.733 4.460 0.001 0.000 0.279 572 C C 2.218 177.117 174.990 -0.152 0.000 1.305 572 C CA 0.729 59.715 59.018 -0.053 0.000 1.757 572 C CB -2.047 25.699 27.740 0.010 0.000 1.962 572 C HN 0.411 nan 8.230 nan 0.000 0.499 573 G N -0.210 108.563 108.800 -0.045 0.000 2.148 573 G HA2 -0.233 3.727 3.960 0.001 0.000 0.254 573 G HA3 -0.233 3.727 3.960 0.001 0.000 0.254 573 G C -0.182 174.656 174.900 -0.103 0.000 0.981 573 G CA 0.531 45.584 45.100 -0.078 0.000 0.670 573 G HN 0.909 nan 8.290 nan 0.000 0.528 574 H N -1.072 118.038 119.070 0.068 0.000 2.764 574 H HA 0.412 4.969 4.556 0.001 0.000 0.341 574 H C 0.241 175.453 175.328 -0.194 0.000 1.072 574 H CA -0.136 55.912 56.048 0.001 0.000 1.444 574 H CB 1.307 31.139 29.762 0.116 0.000 1.458 574 H HN 0.204 nan 8.280 nan 0.000 0.572 575 L N 5.859 127.066 121.223 -0.027 0.000 2.371 575 L HA 0.179 4.519 4.340 0.001 0.000 0.262 575 L C 0.031 176.814 176.870 -0.145 0.000 1.054 575 L CA -0.106 54.633 54.840 -0.167 0.000 0.924 575 L CB 0.371 42.364 42.059 -0.110 0.000 1.295 575 L HN 0.647 nan 8.230 nan 0.000 0.441 576 V N 2.194 121.970 119.914 -0.230 0.000 3.411 576 V HA 0.436 4.556 4.120 0.001 0.000 0.287 576 V C 0.146 176.179 176.094 -0.102 0.000 1.543 576 V CA 0.525 62.752 62.300 -0.122 0.000 1.028 576 V CB 0.102 31.891 31.823 -0.057 0.000 0.840 576 V HN 0.349 nan 8.190 nan 0.000 0.435 577 V N -0.974 118.835 119.914 -0.175 0.000 3.102 577 V HA 0.827 4.947 4.120 0.001 0.000 0.312 577 V C 0.435 176.471 176.094 -0.097 0.000 1.135 577 V CA -0.519 61.733 62.300 -0.081 0.000 1.022 577 V CB 0.986 32.825 31.823 0.027 0.000 1.056 577 V HN 0.633 nan 8.190 nan 0.000 0.436 578 C N 2.235 121.510 119.300 -0.043 0.000 2.396 578 C HA 0.628 5.089 4.460 0.001 0.000 0.359 578 C C 1.878 176.853 174.990 -0.025 0.000 1.307 578 C CA 0.217 59.212 59.018 -0.038 0.000 2.392 578 C CB 0.810 28.541 27.740 -0.015 0.000 2.245 578 C HN 1.255 nan 8.230 nan 0.000 0.615 579 K N -0.050 120.337 120.400 -0.021 0.000 2.288 579 K HA -0.032 4.289 4.320 0.001 0.000 0.201 579 K C 0.890 177.498 176.600 0.013 0.000 1.048 579 K CA 1.878 58.160 56.287 -0.008 0.000 0.956 579 K CB -0.258 32.238 32.500 -0.007 0.000 0.746 579 K HN 0.643 nan 8.250 nan 0.000 0.461 580 D N 0.657 121.066 120.400 0.014 0.000 2.194 580 D HA -0.040 4.600 4.640 0.001 0.000 0.204 580 D C 1.465 177.780 176.300 0.025 0.000 0.964 580 D CA 0.767 54.778 54.000 0.019 0.000 0.846 580 D CB -0.197 40.613 40.800 0.016 0.000 0.962 580 D HN 0.320 nan 8.370 nan 0.000 0.490 581 C N 0.531 119.849 119.300 0.029 0.000 2.504 581 C HA 0.295 4.755 4.460 0.001 0.000 0.279 581 C C 2.772 177.804 174.990 0.070 0.000 1.358 581 C CA 0.151 59.195 59.018 0.042 0.000 1.747 581 C CB -0.649 27.115 27.740 0.041 0.000 2.037 581 C HN 0.321 nan 8.230 nan 0.000 0.503 582 A N 2.251 125.122 122.820 0.086 0.000 1.917 582 A HA -0.154 4.166 4.320 0.001 0.000 0.219 582 A C 0.021 177.671 177.584 0.111 0.000 1.182 582 A CA 2.060 54.188 52.037 0.152 0.000 0.633 582 A CB -1.871 17.220 19.000 0.151 0.000 0.819 582 A HN 0.473 nan 8.150 nan 0.000 0.448 583 P HA -0.056 nan 4.420 nan 0.000 0.225 583 P C 1.467 178.785 177.300 0.030 0.000 1.148 583 P CA 1.437 64.563 63.100 0.044 0.000 0.779 583 P CB -0.019 31.701 31.700 0.032 0.000 0.780 584 S N -1.399 114.321 115.700 0.033 0.000 2.522 584 S HA 0.065 4.535 4.470 0.001 0.000 0.227 584 S C 0.634 175.240 174.600 0.009 0.000 0.986 584 S CA 0.139 58.351 58.200 0.020 0.000 0.929 584 S CB -0.604 62.611 63.200 0.024 0.000 0.769 584 S HN -0.027 nan 8.310 nan 0.000 0.529 585 L N 1.941 123.170 121.223 0.010 0.000 2.317 585 L HA 0.540 4.880 4.340 0.001 0.000 0.281 585 L C 1.203 178.027 176.870 -0.076 0.000 1.024 585 L CA -0.624 54.198 54.840 -0.031 0.000 0.810 585 L CB 1.649 43.692 42.059 -0.027 0.000 1.240 585 L HN 0.168 nan 8.230 nan 0.000 0.427 586 R N 0.686 121.130 120.500 -0.094 0.000 2.307 586 R HA 0.322 4.662 4.340 0.001 0.000 0.200 586 R C -0.106 176.093 176.300 -0.169 0.000 0.893 586 R CA -0.202 55.832 56.100 -0.110 0.000 1.042 586 R CB 0.445 30.704 30.300 -0.068 0.000 1.059 586 R HN 0.423 nan 8.270 nan 0.000 0.530 587 K N 0.604 120.888 120.400 -0.193 0.000 2.435 587 K HA 0.294 4.614 4.320 0.001 0.000 0.251 587 K C -1.221 175.192 176.600 -0.310 0.000 0.954 587 K CA -0.923 55.229 56.287 -0.224 0.000 0.820 587 K CB 2.729 35.157 32.500 -0.120 0.000 1.292 587 K HN 0.027 nan 8.250 nan 0.000 0.436 588 C N 3.207 122.302 119.300 -0.342 0.000 2.648 588 C HA 0.162 4.622 4.460 0.001 0.000 0.419 588 C C -1.171 173.814 174.990 -0.009 0.000 1.352 588 C CA -1.469 57.415 59.018 -0.224 0.000 1.816 588 C CB -0.234 27.516 27.740 0.018 0.000 2.598 588 C HN 0.626 nan 8.230 nan 0.000 0.598 589 P HA -0.105 nan 4.420 nan 0.000 0.220 589 P C 1.345 178.641 177.300 -0.006 0.000 1.148 589 P CA 1.350 64.473 63.100 0.038 0.000 0.803 589 P CB 0.047 31.787 31.700 0.067 0.000 0.782 590 I N -0.788 119.755 120.570 -0.046 0.000 2.490 590 I HA -0.053 4.117 4.170 0.001 0.000 0.234 590 I C 2.054 178.131 176.117 -0.066 0.000 1.066 590 I CA 0.662 61.867 61.300 -0.157 0.000 1.405 590 I CB -1.814 35.871 38.000 -0.525 0.000 1.191 590 I HN 0.100 nan 8.210 nan 0.000 0.433 591 C N 1.145 120.457 119.300 0.020 0.000 2.186 591 C HA 0.413 4.873 4.460 0.001 0.000 0.297 591 C C 1.450 176.473 174.990 0.055 0.000 2.822 591 C CA -0.490 58.587 59.018 0.099 0.000 1.799 591 C CB -0.100 27.768 27.740 0.214 0.000 2.015 591 C HN 0.456 nan 8.230 nan 0.000 0.418 592 R N -0.154 120.370 120.500 0.041 0.000 2.617 592 R HA 0.257 4.597 4.340 0.001 0.000 0.432 592 R C -0.365 175.922 176.300 -0.023 0.000 1.018 592 R CA 0.047 56.146 56.100 -0.002 0.000 1.077 592 R CB 0.621 30.916 30.300 -0.008 0.000 1.394 592 R HN 0.786 nan 8.270 nan 0.000 0.608 593 S N 0.768 116.461 115.700 -0.012 0.000 2.564 593 S HA 0.038 4.508 4.470 0.001 0.000 0.278 593 S C 0.585 175.126 174.600 -0.097 0.000 1.333 593 S CA -0.364 57.815 58.200 -0.034 0.000 1.048 593 S CB 1.327 64.524 63.200 -0.005 0.000 0.900 593 S HN 0.317 nan 8.310 nan 0.000 0.505 594 T N 0.836 115.341 114.554 -0.083 0.000 2.779 594 T HA 0.360 4.711 4.350 0.001 0.000 0.296 594 T C 0.071 174.698 174.700 -0.121 0.000 0.938 594 T CA -0.736 61.300 62.100 -0.107 0.000 1.119 594 T CB -0.598 68.228 68.868 -0.070 0.000 0.891 594 T HN 0.443 nan 8.240 nan 0.000 0.526 595 I N 4.765 125.218 120.570 -0.195 0.000 2.587 595 I HA 0.114 4.284 4.170 0.001 0.000 0.284 595 I C 1.423 177.495 176.117 -0.076 0.000 1.134 595 I CA -0.193 60.996 61.300 -0.185 0.000 1.410 595 I CB 0.521 38.321 38.000 -0.335 0.000 1.392 595 I HN 0.631 nan 8.210 nan 0.000 0.545 596 K N 4.719 125.102 120.400 -0.029 0.000 2.360 596 K HA 0.359 4.679 4.320 0.001 0.000 0.196 596 K C 0.582 177.188 176.600 0.009 0.000 1.049 596 K CA 0.041 56.322 56.287 -0.011 0.000 1.049 596 K CB 1.151 33.646 32.500 -0.009 0.000 0.881 596 K HN 0.830 nan 8.250 nan 0.000 0.542 597 G N 0.573 109.393 108.800 0.032 0.000 2.608 597 G HA2 0.424 4.384 3.960 0.001 0.000 0.291 597 G HA3 0.424 4.384 3.960 0.001 0.000 0.291 597 G C -1.391 173.563 174.900 0.091 0.000 1.425 597 G CA -0.423 44.705 45.100 0.046 0.000 0.787 597 G HN -0.025 nan 8.290 nan 0.000 0.484 598 T N -2.805 111.792 114.554 0.072 0.000 2.923 598 T HA 0.715 5.066 4.350 0.001 0.000 0.311 598 T C -1.296 173.413 174.700 0.014 0.000 1.183 598 T CA -0.706 61.440 62.100 0.077 0.000 1.020 598 T CB 1.821 70.745 68.868 0.093 0.000 1.165 598 T HN 1.024 nan 8.240 nan 0.000 0.482 599 V N 1.855 121.753 119.914 -0.027 0.000 2.588 599 V HA 0.681 4.802 4.120 0.001 0.000 0.304 599 V C 0.011 176.025 176.094 -0.133 0.000 1.042 599 V CA -1.060 61.201 62.300 -0.065 0.000 0.877 599 V CB 1.734 33.520 31.823 -0.062 0.000 0.996 599 V HN 1.030 nan 8.190 nan 0.000 0.425 600 R N 2.467 122.866 120.500 -0.168 0.000 2.267 600 R HA 0.515 4.855 4.340 0.001 0.000 0.319 600 R C -0.157 175.825 176.300 -0.531 0.000 1.067 600 R CA 0.470 56.385 56.100 -0.308 0.000 0.936 600 R CB 0.838 30.983 30.300 -0.258 0.000 1.006 600 R HN 0.873 nan 8.270 nan 0.000 0.452 601 T N 4.005 118.213 114.554 -0.578 0.000 2.932 601 T HA 0.651 5.001 4.350 0.001 0.000 0.289 601 T C -1.311 172.925 174.700 -0.774 0.000 1.039 601 T CA -0.573 61.155 62.100 -0.620 0.000 1.024 601 T CB 0.376 69.081 68.868 -0.271 0.000 1.090 601 T HN 0.384 nan 8.240 nan 0.000 0.496 602 F N 3.030 122.969 119.950 -0.020 0.000 2.477 602 F HA 0.542 5.069 4.527 0.000 0.000 0.335 602 F C -0.086 175.705 175.800 -0.016 0.000 1.130 602 F CA -1.071 56.919 58.000 -0.017 0.000 0.948 602 F CB 1.134 40.127 39.000 -0.012 0.000 1.154 602 F HN 0.258 nan 8.300 nan 0.000 0.439 603 L N 3.076 124.374 121.223 0.126 0.000 2.367 603 L HA 0.462 4.802 4.340 0.001 0.000 0.275 603 L C 0.181 177.100 176.870 0.082 0.000 1.129 603 L CA 0.320 55.204 54.840 0.074 0.000 0.839 603 L CB 0.956 43.038 42.059 0.038 0.000 1.133 603 L HN 0.714 nan 8.230 nan 0.000 0.453 604 S N 0.000 115.735 115.700 0.058 0.000 0.000 604 S HA 0.000 4.470 4.470 0.001 0.000 0.000 604 S CA 0.000 58.225 58.200 0.042 0.000 0.000 604 S CB 0.000 63.226 63.200 0.044 0.000 0.000 604 S HN 0.000 nan 8.310 nan 0.000 0.000