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 3ej3_1_L DATA FIRST_RESID 1 DATA SEQUENCE PFIECHIATG LSVARKQQLI RDVIDVTNKS IGSDPKIINV LLVEHAEANM DATA SEQUENCE SISGRIHGEA 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 0.000 177.400 177.300 0.167 0.000 1.155 1 P CA 0.000 63.155 63.100 0.092 0.000 0.800 1 P CB 0.000 31.732 31.700 0.053 0.000 0.726 2 F N 3.634 123.584 119.950 -0.001 0.000 2.402 2 F HA 0.585 5.108 4.527 -0.006 0.000 0.355 2 F C -1.094 174.703 175.800 -0.005 0.000 1.123 2 F CA -1.437 56.561 58.000 -0.004 0.000 1.021 2 F CB 0.731 39.731 39.000 -0.001 0.000 1.160 2 F HN 0.090 nan 8.300 nan 0.000 0.451 3 I N 5.196 125.625 120.570 -0.235 0.000 2.339 3 I HA 0.329 4.496 4.170 -0.005 0.000 0.290 3 I C -0.301 175.488 176.117 -0.547 0.000 0.994 3 I CA -0.524 60.569 61.300 -0.346 0.000 1.191 3 I CB 1.312 39.228 38.000 -0.141 0.000 1.343 3 I HN 0.614 nan 8.210 nan 0.000 0.458 4 E N 5.281 125.112 120.200 -0.615 0.000 2.158 4 E HA 0.470 4.817 4.350 -0.005 0.000 0.271 4 E C -1.539 174.838 176.600 -0.371 0.000 0.911 4 E CA -0.428 55.651 56.400 -0.535 0.000 0.767 4 E CB 1.555 30.909 29.700 -0.576 0.000 1.120 4 E HN 0.664 nan 8.360 nan 0.000 0.405 5 C N 4.900 123.995 119.300 -0.342 0.000 2.319 5 C HA 0.413 4.870 4.460 -0.005 0.000 0.323 5 C C -0.661 174.163 174.990 -0.277 0.000 1.277 5 C CA -0.852 58.031 59.018 -0.224 0.000 1.517 5 C CB 0.049 27.718 27.740 -0.119 0.000 2.206 5 C HN 0.692 nan 8.230 nan 0.000 0.486 6 H N 4.291 123.389 119.070 0.046 0.000 2.597 6 H HA 0.602 5.157 4.556 -0.002 0.000 0.303 6 H C -0.102 175.304 175.328 0.130 0.000 1.057 6 H CA 0.169 56.311 56.048 0.157 0.000 1.261 6 H CB 1.106 30.943 29.762 0.126 0.000 1.397 6 H HN 0.754 nan 8.280 nan 0.000 0.461 7 I N -0.676 120.030 120.570 0.225 0.000 3.042 7 I HA 0.763 4.930 4.170 -0.005 0.000 0.310 7 I C -0.110 176.079 176.117 0.119 0.000 1.117 7 I CA -1.482 59.891 61.300 0.122 0.000 1.003 7 I CB 1.914 39.940 38.000 0.043 0.000 1.228 7 I HN 0.395 nan 8.210 nan 0.000 0.443 8 A N 1.953 124.814 122.820 0.068 0.000 2.425 8 A HA 0.506 4.823 4.320 -0.005 0.000 0.242 8 A C 0.661 178.252 177.584 0.012 0.000 1.077 8 A CA 0.292 52.353 52.037 0.039 0.000 0.781 8 A CB -0.099 18.908 19.000 0.011 0.000 1.020 8 A HN 0.929 nan 8.150 nan 0.000 0.494 9 T N -1.141 113.411 114.554 -0.002 0.000 2.795 9 T HA 0.481 4.828 4.350 -0.005 0.000 0.314 9 T C 1.143 175.838 174.700 -0.008 0.000 1.069 9 T CA 0.491 62.582 62.100 -0.015 0.000 1.071 9 T CB 1.114 69.971 68.868 -0.018 0.000 0.988 9 T HN 2.336 nan 8.240 nan 0.000 0.543 10 G N 0.367 109.162 108.800 -0.009 0.000 2.705 10 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.193 10 G HA3 -0.101 3.856 3.960 -0.005 0.000 0.193 10 G C 0.019 174.917 174.900 -0.004 0.000 1.015 10 G CA -0.322 44.776 45.100 -0.004 0.000 0.743 10 G HN 0.830 nan 8.290 nan 0.000 0.476 11 L N 2.943 124.162 121.223 -0.007 0.000 2.426 11 L HA 0.465 4.802 4.340 -0.005 0.000 0.271 11 L C 1.584 178.449 176.870 -0.008 0.000 1.169 11 L CA 0.214 55.050 54.840 -0.007 0.000 0.836 11 L CB 1.135 43.189 42.059 -0.009 0.000 1.112 11 L HN 0.530 nan 8.230 nan 0.000 0.465 12 S N 1.657 117.353 115.700 -0.006 0.000 2.600 12 S HA 0.123 4.590 4.470 -0.005 0.000 0.265 12 S C 1.214 175.809 174.600 -0.008 0.000 1.325 12 S CA -0.928 57.268 58.200 -0.006 0.000 1.002 12 S CB 1.374 64.572 63.200 -0.004 0.000 0.921 12 S HN 0.346 nan 8.310 nan 0.000 0.554 13 V N 1.915 121.824 119.914 -0.007 0.000 2.282 13 V HA -0.226 3.891 4.120 -0.005 0.000 0.249 13 V C 3.003 179.093 176.094 -0.007 0.000 1.057 13 V CA 2.463 64.758 62.300 -0.008 0.000 1.032 13 V CB -1.883 29.936 31.823 -0.007 0.000 0.645 13 V HN 1.029 nan 8.190 nan 0.000 0.447 14 A N -0.483 122.334 122.820 -0.005 0.000 1.933 14 A HA -0.192 4.125 4.320 -0.005 0.000 0.218 14 A C 2.358 179.940 177.584 -0.004 0.000 1.175 14 A CA 1.451 53.486 52.037 -0.004 0.000 0.628 14 A CB -0.434 18.565 19.000 -0.003 0.000 0.814 14 A HN 0.403 nan 8.150 nan 0.000 0.444 15 R N -0.054 120.443 120.500 -0.005 0.000 2.115 15 R HA -0.024 4.313 4.340 -0.005 0.000 0.226 15 R C 1.943 178.239 176.300 -0.007 0.000 1.100 15 R CA 1.309 57.407 56.100 -0.005 0.000 0.980 15 R CB -0.408 29.890 30.300 -0.004 0.000 0.875 15 R HN 0.587 nan 8.270 nan 0.000 0.445 16 K N 0.691 121.086 120.400 -0.009 0.000 2.057 16 K HA -0.134 4.183 4.320 -0.005 0.000 0.206 16 K C 2.193 178.787 176.600 -0.010 0.000 1.050 16 K CA 1.226 57.507 56.287 -0.012 0.000 0.935 16 K CB -0.022 32.469 32.500 -0.015 0.000 0.715 16 K HN 0.251 nan 8.250 nan 0.000 0.439 17 Q N 0.676 120.471 119.800 -0.007 0.000 2.084 17 Q HA -0.248 4.089 4.340 -0.005 0.000 0.202 17 Q C 2.275 178.273 176.000 -0.004 0.000 0.978 17 Q CA 1.620 57.420 55.803 -0.005 0.000 0.844 17 Q CB -0.088 28.648 28.738 -0.004 0.000 0.898 17 Q HN 0.350 nan 8.270 nan 0.000 0.426 18 Q N 0.622 120.419 119.800 -0.004 0.000 2.061 18 Q HA -0.222 4.116 4.340 -0.005 0.000 0.204 18 Q C 2.085 178.082 176.000 -0.005 0.000 0.984 18 Q CA 1.262 57.062 55.803 -0.004 0.000 0.846 18 Q CB -0.151 28.585 28.738 -0.003 0.000 0.902 18 Q HN 0.328 nan 8.270 nan 0.000 0.421 19 L N 0.684 121.902 121.223 -0.007 0.000 2.012 19 L HA -0.172 4.166 4.340 -0.005 0.000 0.210 19 L C 2.074 178.938 176.870 -0.010 0.000 1.073 19 L CA 1.740 56.574 54.840 -0.010 0.000 0.748 19 L CB -0.567 41.485 42.059 -0.013 0.000 0.891 19 L HN 0.407 nan 8.230 nan 0.000 0.431 20 I N -0.802 119.763 120.570 -0.009 0.000 2.179 20 I HA -0.326 3.841 4.170 -0.005 0.000 0.242 20 I C 2.678 178.794 176.117 -0.002 0.000 1.088 20 I CA 1.340 62.637 61.300 -0.006 0.000 1.357 20 I CB -0.356 37.643 38.000 -0.002 0.000 1.051 20 I HN 0.264 nan 8.210 nan 0.000 0.409 21 R N 0.549 121.048 120.500 -0.002 0.000 2.091 21 R HA -0.197 4.141 4.340 -0.005 0.000 0.238 21 R C 1.868 178.167 176.300 -0.001 0.000 1.136 21 R CA 1.771 57.871 56.100 -0.000 0.000 0.959 21 R CB -0.404 29.896 30.300 -0.000 0.000 0.856 21 R HN 0.398 nan 8.270 nan 0.000 0.437 22 D N -0.122 120.277 120.400 -0.003 0.000 2.144 22 D HA -0.091 4.546 4.640 -0.005 0.000 0.200 22 D C 1.967 178.264 176.300 -0.005 0.000 0.978 22 D CA 0.815 54.813 54.000 -0.004 0.000 0.833 22 D CB -0.151 40.646 40.800 -0.005 0.000 0.961 22 D HN -0.014 nan 8.370 nan 0.000 0.470 23 V N 1.145 121.055 119.914 -0.008 0.000 2.343 23 V HA -0.215 3.902 4.120 -0.005 0.000 0.247 23 V C 2.495 178.586 176.094 -0.004 0.000 1.051 23 V CA 1.077 63.371 62.300 -0.011 0.000 1.036 23 V CB -0.344 31.468 31.823 -0.018 0.000 0.654 23 V HN 0.177 nan 8.190 nan 0.000 0.451 24 I N 0.420 120.991 120.570 0.001 0.000 2.163 24 I HA -0.296 3.872 4.170 -0.005 0.000 0.243 24 I C 2.382 178.501 176.117 0.004 0.000 1.085 24 I CA 2.275 63.578 61.300 0.006 0.000 1.347 24 I CB -0.449 37.556 38.000 0.008 0.000 1.044 24 I HN 0.406 nan 8.210 nan 0.000 0.408 25 D N 0.509 120.910 120.400 0.002 0.000 2.097 25 D HA -0.164 4.473 4.640 -0.005 0.000 0.195 25 D C 2.160 178.460 176.300 0.001 0.000 0.989 25 D CA 1.280 55.281 54.000 0.001 0.000 0.827 25 D CB 0.001 40.801 40.800 0.000 0.000 0.966 25 D HN 0.058 nan 8.370 nan 0.000 0.456 26 V N -0.013 119.900 119.914 -0.001 0.000 2.407 26 V HA -0.224 3.893 4.120 -0.005 0.000 0.248 26 V C 2.440 178.533 176.094 -0.001 0.000 1.055 26 V CA 2.105 64.404 62.300 -0.002 0.000 1.049 26 V CB -0.620 31.200 31.823 -0.005 0.000 0.662 26 V HN 0.356 nan 8.190 nan 0.000 0.455 27 T N -0.186 114.368 114.554 -0.000 0.000 2.770 27 T HA -0.178 4.169 4.350 -0.005 0.000 0.263 27 T C 1.916 176.619 174.700 0.005 0.000 1.039 27 T CA 1.558 63.659 62.100 0.002 0.000 1.142 27 T CB -0.459 68.411 68.868 0.004 0.000 0.868 27 T HN 0.579 nan 8.240 nan 0.000 0.435 28 N N 0.984 119.687 118.700 0.005 0.000 2.104 28 N HA -0.173 4.565 4.740 -0.005 0.000 0.190 28 N C 1.537 177.050 175.510 0.004 0.000 1.024 28 N CA 1.087 54.140 53.050 0.006 0.000 0.853 28 N CB 0.021 38.511 38.487 0.006 0.000 1.008 28 N HN 0.155 nan 8.380 nan 0.000 0.424 29 K N 0.534 120.936 120.400 0.003 0.000 2.296 29 K HA 0.012 4.329 4.320 -0.005 0.000 0.200 29 K C 2.080 178.681 176.600 0.002 0.000 1.048 29 K CA 0.851 57.139 56.287 0.002 0.000 0.966 29 K CB -0.017 32.484 32.500 0.001 0.000 0.754 29 K HN 0.408 nan 8.250 nan 0.000 0.466 30 S N 0.254 115.955 115.700 0.002 0.000 2.468 30 S HA 0.060 4.528 4.470 -0.005 0.000 0.226 30 S C 1.802 176.404 174.600 0.003 0.000 1.051 30 S CA 0.089 58.290 58.200 0.001 0.000 0.943 30 S CB -0.204 62.996 63.200 0.000 0.000 0.810 30 S HN 0.372 nan 8.310 nan 0.000 0.509 31 I N -3.189 117.383 120.570 0.004 0.000 4.240 31 I HA 0.639 4.806 4.170 -0.005 0.000 0.331 31 I C 1.237 177.357 176.117 0.006 0.000 1.381 31 I CA 0.081 61.384 61.300 0.005 0.000 1.136 31 I CB 0.462 38.466 38.000 0.007 0.000 1.137 31 I HN 0.377 nan 8.210 nan 0.000 0.411 32 G N 1.540 110.343 108.800 0.006 0.000 2.179 32 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.260 32 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.260 32 G C 0.293 175.197 174.900 0.007 0.000 0.977 32 G CA 0.310 45.414 45.100 0.006 0.000 0.641 32 G HN 0.477 nan 8.290 nan 0.000 0.533 33 S N 1.006 116.711 115.700 0.009 0.000 2.549 33 S HA 0.352 4.819 4.470 -0.005 0.000 0.286 33 S C 0.310 174.917 174.600 0.010 0.000 1.314 33 S CA 0.058 58.265 58.200 0.011 0.000 1.062 33 S CB 1.264 64.474 63.200 0.015 0.000 0.865 33 S HN 0.457 nan 8.310 nan 0.000 0.498 34 D N 2.663 123.069 120.400 0.010 0.000 2.458 34 D HA 0.110 4.747 4.640 -0.005 0.000 0.243 34 D C -1.557 174.749 176.300 0.011 0.000 1.146 34 D CA -1.888 52.117 54.000 0.009 0.000 0.877 34 D CB 0.931 41.735 40.800 0.008 0.000 1.176 34 D HN 0.096 nan 8.370 nan 0.000 0.461 35 P HA -0.173 nan 4.420 nan 0.000 0.217 35 P C 0.745 178.052 177.300 0.012 0.000 1.148 35 P CA 1.583 64.689 63.100 0.011 0.000 0.834 35 P CB 0.138 31.843 31.700 0.008 0.000 0.783 36 K N -0.554 119.851 120.400 0.009 0.000 2.519 36 K HA -0.066 4.251 4.320 -0.005 0.000 0.196 36 K C 1.426 178.032 176.600 0.009 0.000 1.041 36 K CA 1.035 57.326 56.287 0.007 0.000 0.954 36 K CB -0.524 31.979 32.500 0.004 0.000 0.774 36 K HN 0.389 nan 8.250 nan 0.000 0.480 37 I N -2.980 117.598 120.570 0.013 0.000 4.050 37 I HA 0.265 4.432 4.170 -0.005 0.000 0.327 37 I C -0.074 176.060 176.117 0.029 0.000 1.473 37 I CA -0.482 60.828 61.300 0.016 0.000 1.124 37 I CB 0.480 38.489 38.000 0.014 0.000 1.129 37 I HN -0.176 nan 8.210 nan 0.000 0.428 38 I N 2.786 123.375 120.570 0.032 0.000 2.353 38 I HA 0.345 4.513 4.170 -0.005 0.000 0.293 38 I C -0.478 175.679 176.117 0.065 0.000 0.992 38 I CA -0.247 61.083 61.300 0.049 0.000 1.268 38 I CB 0.839 38.860 38.000 0.036 0.000 1.387 38 I HN 0.230 nan 8.210 nan 0.000 0.478 39 N N 6.041 124.812 118.700 0.118 0.000 2.321 39 N HA 0.570 5.307 4.740 -0.005 0.000 0.299 39 N C -1.153 174.505 175.510 0.246 0.000 1.048 39 N CA -0.425 52.723 53.050 0.164 0.000 0.836 39 N CB 2.955 41.534 38.487 0.153 0.000 1.269 39 N HN 0.157 nan 8.380 nan 0.000 0.486 40 V N 1.977 122.000 119.914 0.182 0.000 2.709 40 V HA 0.478 4.595 4.120 -0.005 0.000 0.308 40 V C -0.749 175.427 176.094 0.137 0.000 1.062 40 V CA -0.828 61.542 62.300 0.117 0.000 0.901 40 V CB 2.201 34.045 31.823 0.036 0.000 1.003 40 V HN 0.474 nan 8.190 nan 0.000 0.425 41 L N 5.670 126.947 121.223 0.089 0.000 2.376 41 L HA 0.651 4.988 4.340 -0.005 0.000 0.275 41 L C -1.025 175.808 176.870 -0.062 0.000 0.987 41 L CA -0.049 54.834 54.840 0.072 0.000 0.828 41 L CB 1.513 43.699 42.059 0.211 0.000 1.249 41 L HN 0.575 nan 8.230 nan 0.000 0.409 42 L N 5.956 127.147 121.223 -0.054 0.000 2.275 42 L HA 0.672 5.009 4.340 -0.005 0.000 0.288 42 L C -0.770 176.037 176.870 -0.105 0.000 1.046 42 L CA -0.889 53.897 54.840 -0.091 0.000 0.805 42 L CB 1.627 43.650 42.059 -0.059 0.000 1.193 42 L HN 0.332 nan 8.230 nan 0.000 0.426 43 V N 2.555 122.378 119.914 -0.152 0.000 2.487 43 V HA 0.350 4.467 4.120 -0.005 0.000 0.298 43 V C -0.300 175.629 176.094 -0.275 0.000 1.028 43 V CA -0.778 61.415 62.300 -0.178 0.000 0.860 43 V CB 1.841 33.612 31.823 -0.087 0.000 0.991 43 V HN 0.711 nan 8.190 nan 0.000 0.427 44 E N 4.130 124.108 120.200 -0.369 0.000 2.191 44 E HA 0.580 4.927 4.350 -0.005 0.000 0.278 44 E C -1.138 175.148 176.600 -0.525 0.000 0.972 44 E CA -0.708 55.504 56.400 -0.312 0.000 0.804 44 E CB 1.566 31.178 29.700 -0.147 0.000 1.110 44 E HN 0.691 nan 8.360 nan 0.000 0.394 45 H N 0.212 119.293 119.070 0.017 0.000 2.821 45 H HA 0.393 4.947 4.556 -0.002 0.000 0.373 45 H C -0.502 174.810 175.328 -0.026 0.000 1.165 45 H CA -0.979 55.071 56.048 0.003 0.000 1.154 45 H CB 1.799 31.566 29.762 0.008 0.000 1.765 45 H HN 0.622 nan 8.280 nan 0.000 0.549 46 A N 1.639 124.510 122.820 0.085 0.000 2.498 46 A HA 0.005 4.322 4.320 -0.005 0.000 0.239 46 A C 1.426 178.980 177.584 -0.049 0.000 1.068 46 A CA -0.225 51.815 52.037 0.005 0.000 0.766 46 A CB 0.311 19.310 19.000 -0.001 0.000 1.003 46 A HN 0.768 nan 8.150 nan 0.000 0.497 47 E N 1.894 121.996 120.200 -0.163 0.000 2.130 47 E HA -0.247 4.100 4.350 -0.005 0.000 0.196 47 E C 2.203 178.577 176.600 -0.375 0.000 0.998 47 E CA 1.646 57.829 56.400 -0.361 0.000 0.806 47 E CB -0.368 28.894 29.700 -0.730 0.000 0.738 47 E HN 0.821 nan 8.360 nan 0.000 0.459 48 A N 1.023 123.688 122.820 -0.258 0.000 2.125 48 A HA -0.148 4.170 4.320 -0.005 0.000 0.219 48 A C 1.572 179.133 177.584 -0.039 0.000 1.156 48 A CA 1.204 53.197 52.037 -0.074 0.000 0.671 48 A CB -0.340 18.665 19.000 0.009 0.000 0.794 48 A HN 0.132 nan 8.150 nan 0.000 0.459 49 N N -1.029 117.640 118.700 -0.052 0.000 2.280 49 N HA 0.253 4.990 4.740 -0.005 0.000 0.192 49 N C -0.277 175.180 175.510 -0.089 0.000 1.109 49 N CA 0.322 53.345 53.050 -0.045 0.000 0.855 49 N CB 0.236 38.717 38.487 -0.009 0.000 0.974 49 N HN 0.454 nan 8.380 nan 0.000 0.482 50 M N -0.516 119.032 119.600 -0.086 0.000 2.395 50 M HA 0.356 4.834 4.480 -0.005 0.000 0.307 50 M C -0.784 175.486 176.300 -0.050 0.000 1.091 50 M CA -0.614 54.628 55.300 -0.097 0.000 0.919 50 M CB 2.361 34.908 32.600 -0.089 0.000 1.662 50 M HN -0.210 nan 8.290 nan 0.000 0.440 51 S N 3.815 119.486 115.700 -0.049 0.000 2.647 51 S HA 0.674 5.141 4.470 -0.005 0.000 0.300 51 S C -1.190 173.395 174.600 -0.025 0.000 1.129 51 S CA -0.726 57.462 58.200 -0.019 0.000 1.029 51 S CB 0.881 64.073 63.200 -0.014 0.000 1.007 51 S HN 0.606 nan 8.310 nan 0.000 0.484 52 I N 3.708 124.273 120.570 -0.009 0.000 2.377 52 I HA 0.396 4.564 4.170 -0.005 0.000 0.293 52 I C 0.726 176.841 176.117 -0.003 0.000 0.987 52 I CA -0.117 61.178 61.300 -0.009 0.000 1.185 52 I CB 1.045 39.045 38.000 -0.001 0.000 1.341 52 I HN 0.912 nan 8.210 nan 0.000 0.455 53 S N 4.272 119.967 115.700 -0.007 0.000 3.641 53 S HA -0.202 4.266 4.470 -0.005 0.000 0.346 53 S C 1.213 175.811 174.600 -0.003 0.000 1.074 53 S CA 0.956 59.153 58.200 -0.005 0.000 1.026 53 S CB -1.459 61.741 63.200 -0.001 0.000 0.908 53 S HN 1.418 nan 8.310 nan 0.000 0.479 54 G N 0.009 108.806 108.800 -0.006 0.000 2.155 54 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.257 54 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.257 54 G C -0.028 174.873 174.900 0.001 0.000 0.983 54 G CA 0.539 45.636 45.100 -0.004 0.000 0.676 54 G HN 0.726 nan 8.290 nan 0.000 0.528 55 R N -0.058 120.446 120.500 0.006 0.000 2.438 55 R HA 0.424 4.761 4.340 -0.005 0.000 0.287 55 R C 0.302 176.618 176.300 0.026 0.000 1.077 55 R CA -0.396 55.713 56.100 0.015 0.000 1.034 55 R CB 0.543 30.856 30.300 0.022 0.000 0.993 55 R HN 0.149 nan 8.270 nan 0.000 0.459 56 I N 3.689 124.274 120.570 0.025 0.000 2.312 56 I HA 0.088 4.255 4.170 -0.005 0.000 0.290 56 I C 0.798 176.948 176.117 0.056 0.000 1.008 56 I CA -0.512 60.812 61.300 0.040 0.000 1.226 56 I CB 0.682 38.694 38.000 0.021 0.000 1.371 56 I HN 0.544 nan 8.210 nan 0.000 0.468 57 H N 5.772 124.839 119.070 -0.005 0.000 3.094 57 H HA 0.006 4.560 4.556 -0.004 0.000 0.320 57 H C 1.270 176.598 175.328 -0.000 0.000 1.000 57 H CA 1.800 57.847 56.048 -0.002 0.000 1.413 57 H CB 0.745 30.507 29.762 0.001 0.000 1.405 57 H HN 0.943 nan 8.280 nan 0.000 0.586 58 G N 3.578 112.052 108.800 -0.543 0.000 2.184 58 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.264 58 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.264 58 G C -0.255 174.552 174.900 -0.156 0.000 0.975 58 G CA 0.481 45.366 45.100 -0.358 0.000 0.642 58 G HN 0.839 nan 8.290 nan 0.000 0.536 59 E N -2.139 117.997 120.200 -0.107 0.000 7.597 59 E HA 0.339 4.686 4.350 -0.005 0.000 0.442 59 E C 0.047 176.629 176.600 -0.030 0.000 0.437 59 E CA 1.825 58.193 56.400 -0.053 0.000 0.811 59 E CB -1.215 28.455 29.700 -0.049 0.000 0.962 59 E HN 2.312 nan 8.360 nan 0.000 0.262 60 A N 0.000 122.810 122.820 -0.016 0.000 2.254 60 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 60 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 60 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 60 A HN 0.000 nan 8.150 nan 0.000 0.486