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 3mb2_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMLEVFYSGD RPPDRTRKQA FAAEASAIFQ RVIGTPPGRL QLIIQIVSPE DATA SEQUENCE NTLAVIDLD 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.148 177.300 -0.254 0.000 1.155 1 P CA 0.000 62.981 63.100 -0.198 0.000 0.800 1 P CB 0.000 31.495 31.700 -0.342 0.000 0.726 2 M N 1.829 121.330 119.600 -0.164 0.000 2.465 2 M HA 0.598 5.076 4.480 -0.003 0.000 0.316 2 M C -1.841 174.420 176.300 -0.065 0.000 1.121 2 M CA -0.950 54.277 55.300 -0.121 0.000 0.934 2 M CB 2.011 34.583 32.600 -0.047 0.000 1.692 2 M HN 0.463 nan 8.290 nan 0.000 0.444 3 L N 4.243 125.440 121.223 -0.045 0.000 2.372 3 L HA 0.543 4.882 4.340 -0.003 0.000 0.274 3 L C -1.299 175.598 176.870 0.046 0.000 0.988 3 L CA -0.303 54.583 54.840 0.076 0.000 0.833 3 L CB 1.914 44.059 42.059 0.142 0.000 1.236 3 L HN 0.849 nan 8.230 nan 0.000 0.410 4 E N 3.538 123.768 120.200 0.050 0.000 2.175 4 E HA 0.477 4.826 4.350 -0.003 0.000 0.278 4 E C -1.164 175.383 176.600 -0.088 0.000 0.969 4 E CA -0.617 55.737 56.400 -0.076 0.000 0.796 4 E CB 2.745 32.410 29.700 -0.059 0.000 1.104 4 E HN 0.303 nan 8.360 nan 0.000 0.395 5 V N 3.957 123.723 119.914 -0.246 0.000 2.448 5 V HA 0.390 4.508 4.120 -0.003 0.000 0.295 5 V C -0.951 174.915 176.094 -0.379 0.000 1.025 5 V CA -0.784 61.422 62.300 -0.157 0.000 0.859 5 V CB 0.640 32.429 31.823 -0.057 0.000 0.988 5 V HN 0.543 nan 8.190 nan 0.000 0.431 6 F N 4.663 124.646 119.950 0.055 0.000 2.427 6 F HA 0.584 5.111 4.527 -0.001 0.000 0.348 6 F C -0.456 175.388 175.800 0.073 0.000 1.125 6 F CA -0.591 57.439 58.000 0.051 0.000 0.989 6 F CB 1.377 40.391 39.000 0.023 0.000 1.165 6 F HN 0.530 nan 8.300 nan 0.000 0.442 7 Y N 2.216 122.566 120.300 0.085 0.000 2.446 7 Y HA 0.685 5.234 4.550 -0.001 0.000 0.345 7 Y C -0.830 175.094 175.900 0.041 0.000 0.984 7 Y CA -0.711 57.408 58.100 0.031 0.000 1.058 7 Y CB 1.960 40.397 38.460 -0.039 0.000 1.220 7 Y HN 0.500 nan 8.280 nan 0.000 0.455 8 S N 3.605 118.729 115.700 -0.960 0.000 2.575 8 S HA 0.886 5.354 4.470 -0.003 0.000 0.278 8 S C -0.827 173.201 174.600 -0.953 0.000 1.139 8 S CA 0.196 57.970 58.200 -0.710 0.000 0.954 8 S CB 1.055 64.080 63.200 -0.292 0.000 1.054 8 S HN 1.415 nan 8.310 nan 0.000 0.483 9 G N 2.397 110.868 108.800 -0.547 0.000 2.451 9 G HA2 0.344 4.302 3.960 -0.003 0.000 0.292 9 G HA3 0.344 4.302 3.960 -0.003 0.000 0.292 9 G C -0.457 174.460 174.900 0.029 0.000 1.427 9 G CA -0.244 44.733 45.100 -0.205 0.000 0.792 9 G HN 0.577 nan 8.290 nan 0.000 0.498 10 D N -0.772 119.659 120.400 0.051 0.000 2.234 10 D HA -0.020 4.619 4.640 -0.003 0.000 0.205 10 D C 0.935 177.286 176.300 0.086 0.000 0.962 10 D CA 0.637 54.670 54.000 0.054 0.000 0.855 10 D CB 0.372 41.193 40.800 0.034 0.000 0.951 10 D HN 0.316 nan 8.370 nan 0.000 0.500 11 R N 1.378 121.959 120.500 0.136 0.000 2.494 11 R HA 0.329 4.667 4.340 -0.003 0.000 0.284 11 R C -2.391 173.977 176.300 0.113 0.000 1.525 11 R CA -1.275 54.888 56.100 0.104 0.000 1.460 11 R CB 1.723 32.058 30.300 0.059 0.000 1.134 11 R HN 0.137 nan 8.270 nan 0.000 0.592 12 P HA 0.184 nan 4.420 nan 0.000 0.272 12 P C -2.418 174.793 177.300 -0.148 0.000 1.240 12 P CA -1.103 61.976 63.100 -0.035 0.000 0.791 12 P CB 0.163 31.922 31.700 0.098 0.000 0.978 13 P HA 0.198 nan 4.420 nan 0.000 0.282 13 P C -0.607 176.634 177.300 -0.098 0.000 1.249 13 P CA -0.262 62.730 63.100 -0.180 0.000 0.806 13 P CB 0.454 32.009 31.700 -0.242 0.000 0.984 14 D N 0.943 121.305 120.400 -0.063 0.000 2.398 14 D HA 0.086 4.724 4.640 -0.003 0.000 0.247 14 D C 1.214 177.496 176.300 -0.030 0.000 1.227 14 D CA -0.484 53.494 54.000 -0.036 0.000 0.980 14 D CB 0.622 41.408 40.800 -0.023 0.000 1.106 14 D HN 0.227 nan 8.370 nan 0.000 0.493 15 R N -0.884 119.606 120.500 -0.017 0.000 2.091 15 R HA -0.156 4.182 4.340 -0.003 0.000 0.238 15 R C 2.075 178.374 176.300 -0.002 0.000 1.136 15 R CA 1.785 57.880 56.100 -0.008 0.000 0.959 15 R CB -0.828 29.470 30.300 -0.004 0.000 0.856 15 R HN 0.660 nan 8.270 nan 0.000 0.437 16 T N 0.260 114.812 114.554 -0.003 0.000 2.821 16 T HA -0.122 4.226 4.350 -0.003 0.000 0.267 16 T C 1.930 176.636 174.700 0.009 0.000 1.046 16 T CA 1.195 63.297 62.100 0.003 0.000 1.139 16 T CB -0.003 68.865 68.868 0.001 0.000 0.871 16 T HN 0.091 nan 8.240 nan 0.000 0.454 17 R N 0.610 121.110 120.500 -0.001 0.000 2.096 17 R HA 0.079 4.417 4.340 -0.003 0.000 0.235 17 R C 2.530 178.850 176.300 0.034 0.000 1.127 17 R CA 1.517 57.619 56.100 0.004 0.000 0.968 17 R CB -0.066 30.214 30.300 -0.034 0.000 0.861 17 R HN 0.405 nan 8.270 nan 0.000 0.440 18 K N -0.391 120.021 120.400 0.020 0.000 2.097 18 K HA -0.107 4.211 4.320 -0.003 0.000 0.205 18 K C 2.012 178.682 176.600 0.117 0.000 1.050 18 K CA 1.008 57.334 56.287 0.066 0.000 0.938 18 K CB 0.052 32.563 32.500 0.019 0.000 0.718 18 K HN 0.160 nan 8.250 nan 0.000 0.442 19 Q N 0.079 119.916 119.800 0.062 0.000 2.230 19 Q HA 0.002 4.341 4.340 -0.003 0.000 0.202 19 Q C 2.114 178.139 176.000 0.043 0.000 0.963 19 Q CA 1.041 56.871 55.803 0.046 0.000 0.866 19 Q CB -0.041 28.709 28.738 0.020 0.000 0.931 19 Q HN 0.297 nan 8.270 nan 0.000 0.452 20 A N 0.301 123.154 122.820 0.055 0.000 1.933 20 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 20 A C 1.868 179.499 177.584 0.078 0.000 1.175 20 A CA 1.053 53.120 52.037 0.051 0.000 0.628 20 A CB -0.704 18.326 19.000 0.051 0.000 0.814 20 A HN 0.363 nan 8.150 nan 0.000 0.444 21 F N 0.873 120.814 119.950 -0.014 0.000 2.206 21 F HA 0.060 4.586 4.527 -0.002 0.000 0.298 21 F C 2.383 178.188 175.800 0.007 0.000 1.090 21 F CA 0.947 58.943 58.000 -0.007 0.000 1.323 21 F CB -0.337 38.653 39.000 -0.018 0.000 1.028 21 F HN 0.234 nan 8.300 nan 0.000 0.492 22 A N 0.584 123.369 122.820 -0.057 0.000 1.873 22 A HA 0.010 4.328 4.320 -0.003 0.000 0.215 22 A C 2.434 179.916 177.584 -0.171 0.000 1.186 22 A CA 1.602 53.554 52.037 -0.142 0.000 0.616 22 A CB -1.559 17.436 19.000 -0.009 0.000 0.823 22 A HN 0.477 nan 8.150 nan 0.000 0.442 23 A N -0.407 122.355 122.820 -0.097 0.000 1.902 23 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 23 A C 1.979 179.499 177.584 -0.107 0.000 1.181 23 A CA 1.920 53.910 52.037 -0.078 0.000 0.623 23 A CB -0.574 18.403 19.000 -0.039 0.000 0.818 23 A HN 0.627 nan 8.150 nan 0.000 0.443 24 E N -0.435 119.678 120.200 -0.144 0.000 2.110 24 E HA -0.109 4.239 4.350 -0.003 0.000 0.193 24 E C 2.165 178.643 176.600 -0.205 0.000 0.988 24 E CA 1.034 57.346 56.400 -0.147 0.000 0.804 24 E CB -0.240 29.383 29.700 -0.129 0.000 0.745 24 E HN 0.586 nan 8.360 nan 0.000 0.458 25 A N 0.044 122.638 122.820 -0.377 0.000 1.902 25 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 25 A C 2.283 179.888 177.584 0.034 0.000 1.181 25 A CA 1.736 53.610 52.037 -0.272 0.000 0.623 25 A CB -0.716 18.003 19.000 -0.469 0.000 0.818 25 A HN 0.268 nan 8.150 nan 0.000 0.443 26 S N -0.586 115.094 115.700 -0.033 0.000 2.356 26 S HA -0.048 4.420 4.470 -0.003 0.000 0.223 26 S C 2.185 176.818 174.600 0.055 0.000 1.032 26 S CA 1.506 59.721 58.200 0.026 0.000 1.005 26 S CB -0.412 62.769 63.200 -0.033 0.000 0.867 26 S HN 0.790 nan 8.310 nan 0.000 0.449 27 A N 0.861 123.682 122.820 0.001 0.000 1.969 27 A HA 0.070 4.388 4.320 -0.003 0.000 0.218 27 A C 2.053 179.636 177.584 -0.002 0.000 1.169 27 A CA 1.051 53.087 52.037 -0.001 0.000 0.635 27 A CB -0.597 18.390 19.000 -0.023 0.000 0.810 27 A HN 0.596 nan 8.150 nan 0.000 0.445 28 I N -1.843 118.710 120.570 -0.028 0.000 2.179 28 I HA -0.244 3.924 4.170 -0.003 0.000 0.242 28 I C 2.230 178.291 176.117 -0.093 0.000 1.088 28 I CA 1.428 62.672 61.300 -0.093 0.000 1.357 28 I CB -0.341 37.559 38.000 -0.167 0.000 1.051 28 I HN 0.337 nan 8.210 nan 0.000 0.409 29 F N 1.050 120.968 119.950 -0.053 0.000 2.171 29 F HA -0.300 4.225 4.527 -0.003 0.000 0.300 29 F C 2.749 178.531 175.800 -0.030 0.000 1.090 29 F CA 1.883 59.861 58.000 -0.037 0.000 1.293 29 F CB -0.381 38.594 39.000 -0.041 0.000 1.013 29 F HN 0.201 nan 8.300 nan 0.000 0.486 30 Q N 0.575 120.459 119.800 0.140 0.000 2.172 30 Q HA -0.156 4.183 4.340 -0.003 0.000 0.200 30 Q C 2.111 178.133 176.000 0.036 0.000 0.964 30 Q CA 1.407 57.255 55.803 0.074 0.000 0.855 30 Q CB -0.448 28.317 28.738 0.046 0.000 0.918 30 Q HN 0.320 nan 8.270 nan 0.000 0.444 31 R N -0.146 120.362 120.500 0.014 0.000 2.073 31 R HA -0.017 4.321 4.340 -0.003 0.000 0.229 31 R C 1.702 177.995 176.300 -0.013 0.000 1.120 31 R CA 1.445 57.541 56.100 -0.006 0.000 0.967 31 R CB 0.086 30.373 30.300 -0.022 0.000 0.862 31 R HN 0.286 nan 8.270 nan 0.000 0.436 32 V N 1.164 121.061 119.914 -0.028 0.000 2.500 32 V HA -0.066 4.052 4.120 -0.003 0.000 0.243 32 V C 1.935 178.025 176.094 -0.008 0.000 1.039 32 V CA 1.552 63.828 62.300 -0.040 0.000 1.053 32 V CB 0.049 31.814 31.823 -0.096 0.000 0.695 32 V HN 0.513 nan 8.190 nan 0.000 0.463 33 I N -2.513 118.073 120.570 0.027 0.000 4.147 33 I HA 0.600 4.768 4.170 -0.003 0.000 0.329 33 I C 1.169 177.323 176.117 0.061 0.000 1.424 33 I CA 0.556 61.889 61.300 0.056 0.000 1.127 33 I CB 0.495 38.552 38.000 0.095 0.000 1.128 33 I HN 0.321 nan 8.210 nan 0.000 0.417 34 G N 1.967 110.798 108.800 0.052 0.000 2.168 34 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.257 34 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.257 34 G C 0.255 175.184 174.900 0.048 0.000 0.997 34 G CA 0.562 45.687 45.100 0.041 0.000 0.708 34 G HN 0.497 nan 8.290 nan 0.000 0.520 35 T N 2.731 117.332 114.554 0.078 0.000 2.831 35 T HA 0.369 4.717 4.350 -0.003 0.000 0.291 35 T C -1.688 173.026 174.700 0.023 0.000 0.981 35 T CA 0.117 62.247 62.100 0.050 0.000 1.174 35 T CB 1.012 69.917 68.868 0.063 0.000 0.929 35 T HN 0.241 nan 8.240 nan 0.000 0.532 36 P HA 0.175 nan 4.420 nan 0.000 0.269 36 P C -2.302 174.990 177.300 -0.012 0.000 1.209 36 P CA -1.497 61.601 63.100 -0.003 0.000 0.776 36 P CB -0.380 31.315 31.700 -0.008 0.000 0.876 37 P HA -0.031 nan 4.420 nan 0.000 0.264 37 P C 0.950 178.235 177.300 -0.026 0.000 1.183 37 P CA 1.080 64.170 63.100 -0.017 0.000 0.763 37 P CB 0.107 31.799 31.700 -0.013 0.000 0.807 38 G N 3.281 112.060 108.800 -0.036 0.000 2.195 38 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.246 38 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.246 38 G C 1.112 175.980 174.900 -0.053 0.000 0.984 38 G CA 0.017 45.093 45.100 -0.040 0.000 0.633 38 G HN 0.558 nan 8.290 nan 0.000 0.525 39 R N -0.533 119.928 120.500 -0.065 0.000 2.237 39 R HA 0.339 4.677 4.340 -0.003 0.000 0.195 39 R C 1.365 177.589 176.300 -0.125 0.000 0.956 39 R CA -0.225 55.827 56.100 -0.080 0.000 1.029 39 R CB 0.249 30.509 30.300 -0.066 0.000 0.972 39 R HN 0.409 nan 8.270 nan 0.000 0.493 40 L N 3.421 124.540 121.223 -0.172 0.000 2.559 40 L HA -0.057 4.281 4.340 -0.003 0.000 0.274 40 L C -0.299 176.460 176.870 -0.186 0.000 1.205 40 L CA 0.498 55.174 54.840 -0.273 0.000 0.907 40 L CB 0.505 42.376 42.059 -0.313 0.000 1.153 40 L HN 0.109 nan 8.230 nan 0.000 0.490 41 Q N 6.066 125.758 119.800 -0.181 0.000 2.349 41 Q HA 0.293 4.631 4.340 -0.003 0.000 0.254 41 Q C -0.700 175.235 176.000 -0.108 0.000 0.980 41 Q CA -0.383 55.352 55.803 -0.114 0.000 0.924 41 Q CB 1.792 30.477 28.738 -0.088 0.000 1.209 41 Q HN 0.480 nan 8.270 nan 0.000 0.445 42 L N 3.600 124.776 121.223 -0.077 0.000 2.322 42 L HA 0.569 4.907 4.340 -0.003 0.000 0.281 42 L C -1.331 175.521 176.870 -0.031 0.000 1.014 42 L CA -0.508 54.305 54.840 -0.044 0.000 0.815 42 L CB 1.167 43.211 42.059 -0.025 0.000 1.247 42 L HN 0.448 nan 8.230 nan 0.000 0.421 43 I N 6.364 126.911 120.570 -0.038 0.000 2.439 43 I HA 0.405 4.573 4.170 -0.003 0.000 0.283 43 I C -0.597 175.457 176.117 -0.105 0.000 1.023 43 I CA 0.018 61.277 61.300 -0.069 0.000 1.100 43 I CB 1.546 39.489 38.000 -0.095 0.000 1.238 43 I HN 0.466 nan 8.210 nan 0.000 0.445 44 I N 5.580 126.107 120.570 -0.071 0.000 2.331 44 I HA 0.363 4.531 4.170 -0.003 0.000 0.292 44 I C -0.013 176.033 176.117 -0.119 0.000 0.998 44 I CA -0.316 60.927 61.300 -0.094 0.000 1.267 44 I CB 1.131 39.112 38.000 -0.032 0.000 1.386 44 I HN 0.556 nan 8.210 nan 0.000 0.476 45 Q N 6.218 125.908 119.800 -0.183 0.000 2.331 45 Q HA 0.430 4.768 4.340 -0.003 0.000 0.267 45 Q C -1.287 174.731 176.000 0.030 0.000 1.006 45 Q CA -0.929 54.818 55.803 -0.093 0.000 0.818 45 Q CB 1.689 30.347 28.738 -0.133 0.000 1.276 45 Q HN 0.448 nan 8.270 nan 0.000 0.450 46 I N 4.682 125.292 120.570 0.066 0.000 2.301 46 I HA 0.208 4.377 4.170 -0.003 0.000 0.292 46 I C -0.244 175.941 176.117 0.113 0.000 1.046 46 I CA -0.555 60.825 61.300 0.133 0.000 1.282 46 I CB 0.899 38.966 38.000 0.113 0.000 1.409 46 I HN 0.341 nan 8.210 nan 0.000 0.484 47 V N 5.565 125.548 119.914 0.114 0.000 2.370 47 V HA 0.258 4.376 4.120 -0.003 0.000 0.279 47 V C 0.756 176.867 176.094 0.029 0.000 1.029 47 V CA -0.656 61.691 62.300 0.079 0.000 0.870 47 V CB 1.541 33.420 31.823 0.094 0.000 0.984 47 V HN 0.850 nan 8.190 nan 0.000 0.451 48 S N 6.707 122.424 115.700 0.029 0.000 2.537 48 S HA 0.154 4.622 4.470 -0.003 0.000 0.286 48 S C -1.184 173.409 174.600 -0.012 0.000 1.299 48 S CA -0.748 57.459 58.200 0.012 0.000 1.067 48 S CB 0.970 64.181 63.200 0.018 0.000 0.864 48 S HN 0.607 nan 8.310 nan 0.000 0.494 49 P HA -0.139 nan 4.420 nan 0.000 0.217 49 P C 1.240 178.524 177.300 -0.027 0.000 1.148 49 P CA 0.963 64.040 63.100 -0.039 0.000 0.828 49 P CB 0.047 31.726 31.700 -0.034 0.000 0.783 50 E N -0.591 119.600 120.200 -0.015 0.000 2.265 50 E HA -0.160 4.189 4.350 -0.003 0.000 0.196 50 E C 0.579 177.172 176.600 -0.012 0.000 0.996 50 E CA 0.761 57.154 56.400 -0.012 0.000 0.832 50 E CB -0.265 29.432 29.700 -0.005 0.000 0.756 50 E HN 0.191 nan 8.360 nan 0.000 0.491 51 N N 0.870 119.563 118.700 -0.012 0.000 2.251 51 N HA 0.016 4.754 4.740 -0.003 0.000 0.217 51 N C -0.050 175.447 175.510 -0.023 0.000 1.124 51 N CA 0.411 53.454 53.050 -0.011 0.000 0.843 51 N CB 1.032 39.520 38.487 0.002 0.000 1.024 51 N HN 0.212 nan 8.380 nan 0.000 0.501 52 T N -3.937 110.598 114.554 -0.032 0.000 2.724 52 T HA 0.389 4.738 4.350 -0.003 0.000 0.274 52 T C 1.266 175.941 174.700 -0.040 0.000 0.984 52 T CA -0.667 61.407 62.100 -0.044 0.000 1.024 52 T CB 0.804 69.637 68.868 -0.058 0.000 1.320 52 T HN -0.173 nan 8.240 nan 0.000 0.555 53 L N 0.429 121.626 121.223 -0.044 0.000 2.191 53 L HA 0.018 4.356 4.340 -0.003 0.000 0.212 53 L C 3.003 179.853 176.870 -0.033 0.000 1.103 53 L CA 1.483 56.301 54.840 -0.036 0.000 0.769 53 L CB -0.831 41.206 42.059 -0.036 0.000 0.908 53 L HN 0.957 nan 8.230 nan 0.000 0.438 54 A N -0.805 121.992 122.820 -0.038 0.000 2.178 54 A HA -0.172 4.147 4.320 -0.003 0.000 0.218 54 A C 2.264 179.833 177.584 -0.026 0.000 1.157 54 A CA 1.218 53.234 52.037 -0.034 0.000 0.689 54 A CB -0.699 18.276 19.000 -0.042 0.000 0.787 54 A HN 0.262 nan 8.150 nan 0.000 0.465 55 V N 0.032 119.932 119.914 -0.025 0.000 2.828 55 V HA -0.219 3.899 4.120 -0.003 0.000 0.260 55 V C 2.102 178.187 176.094 -0.016 0.000 1.101 55 V CA 1.570 63.858 62.300 -0.019 0.000 1.123 55 V CB -0.661 31.151 31.823 -0.017 0.000 0.704 55 V HN 0.529 nan 8.190 nan 0.000 0.493 56 I N 0.426 120.986 120.570 -0.017 0.000 2.099 56 I HA -0.105 4.063 4.170 -0.003 0.000 0.239 56 I C 1.180 177.290 176.117 -0.012 0.000 1.066 56 I CA 1.593 62.884 61.300 -0.014 0.000 1.324 56 I CB -0.740 37.251 38.000 -0.015 0.000 1.037 56 I HN 0.393 nan 8.210 nan 0.000 0.401 57 D N 0.219 120.611 120.400 -0.013 0.000 2.434 57 D HA 0.192 4.830 4.640 -0.003 0.000 0.275 57 D C 0.959 177.253 176.300 -0.010 0.000 1.172 57 D CA -0.238 53.755 54.000 -0.010 0.000 0.916 57 D CB 0.567 41.361 40.800 -0.010 0.000 1.041 57 D HN -0.211 nan 8.370 nan 0.000 0.501 58 L N 1.432 122.649 121.223 -0.010 0.000 1.994 58 L HA 0.029 4.368 4.340 -0.003 0.000 0.208 58 L C 0.539 177.405 176.870 -0.007 0.000 1.071 58 L CA 1.692 56.526 54.840 -0.009 0.000 0.745 58 L CB -0.560 41.494 42.059 -0.008 0.000 0.892 58 L HN 0.330 nan 8.230 nan 0.000 0.431 59 D N 0.000 120.397 120.400 -0.005 0.000 0.000 59 D HA 0.000 4.638 4.640 -0.003 0.000 0.000 59 D CA 0.000 53.998 54.000 -0.004 0.000 0.000 59 D CB 0.000 40.798 40.800 -0.003 0.000 0.000 59 D HN 0.000 nan 8.370 nan 0.000 0.000