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_B DATA FIRST_RESID 1 DATA SEQUENCE PFIECHIATG LSVARKQQLI RDVIDVTNKS IGSDPKIINV LLVEHAEANM DATA SEQUENCE SISGRIHGEA A 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 0.000 177.405 177.300 0.175 0.000 1.155 1 P CA 0.000 63.157 63.100 0.096 0.000 0.800 1 P CB 0.000 31.734 31.700 0.057 0.000 0.726 2 F N 2.029 121.979 119.950 -0.001 0.000 2.403 2 F HA 0.619 5.147 4.527 0.003 0.000 0.355 2 F C -1.093 174.705 175.800 -0.004 0.000 1.119 2 F CA -1.432 56.566 58.000 -0.003 0.000 1.007 2 F CB 0.574 39.574 39.000 0.001 0.000 1.194 2 F HN 0.157 nan 8.300 nan 0.000 0.443 3 I N 5.946 126.404 120.570 -0.187 0.000 2.339 3 I HA 0.302 4.474 4.170 0.003 0.000 0.290 3 I C -0.672 175.178 176.117 -0.444 0.000 0.994 3 I CA -0.407 60.714 61.300 -0.299 0.000 1.191 3 I CB 1.503 39.433 38.000 -0.116 0.000 1.343 3 I HN 0.498 nan 8.210 nan 0.000 0.458 4 E N 5.674 125.551 120.200 -0.538 0.000 2.133 4 E HA 0.430 4.781 4.350 0.003 0.000 0.274 4 E C -1.362 175.022 176.600 -0.360 0.000 0.930 4 E CA -0.682 55.431 56.400 -0.478 0.000 0.770 4 E CB 1.763 31.151 29.700 -0.519 0.000 1.104 4 E HN 0.489 nan 8.360 nan 0.000 0.403 5 C N 2.837 121.938 119.300 -0.331 0.000 2.281 5 C HA 0.312 4.774 4.460 0.003 0.000 0.323 5 C C -0.328 174.498 174.990 -0.274 0.000 1.270 5 C CA -0.883 58.005 59.018 -0.218 0.000 1.559 5 C CB -0.709 26.960 27.740 -0.118 0.000 2.239 5 C HN 0.767 nan 8.230 nan 0.000 0.488 6 H N 3.387 122.483 119.070 0.044 0.000 2.640 6 H HA 0.644 5.201 4.556 0.002 0.000 0.297 6 H C 0.248 175.653 175.328 0.129 0.000 1.073 6 H CA 0.004 56.141 56.048 0.148 0.000 1.305 6 H CB 0.510 30.348 29.762 0.127 0.000 1.404 6 H HN 0.744 nan 8.280 nan 0.000 0.459 7 I N -0.569 120.138 120.570 0.228 0.000 3.145 7 I HA 0.832 5.004 4.170 0.003 0.000 0.313 7 I C -0.494 175.711 176.117 0.146 0.000 1.122 7 I CA -1.706 59.676 61.300 0.137 0.000 0.987 7 I CB 1.961 39.992 38.000 0.052 0.000 1.236 7 I HN 0.501 nan 8.210 nan 0.000 0.453 8 A N 1.864 124.740 122.820 0.094 0.000 2.407 8 A HA 0.509 4.831 4.320 0.003 0.000 0.248 8 A C 0.612 178.221 177.584 0.042 0.000 1.082 8 A CA 0.213 52.297 52.037 0.077 0.000 0.785 8 A CB -0.116 18.915 19.000 0.052 0.000 1.020 8 A HN 0.902 nan 8.150 nan 0.000 0.489 9 T N -0.621 113.953 114.554 0.033 0.000 2.855 9 T HA 0.458 4.810 4.350 0.003 0.000 0.322 9 T C 1.137 175.844 174.700 0.011 0.000 1.088 9 T CA 0.450 62.557 62.100 0.011 0.000 1.104 9 T CB 1.094 69.968 68.868 0.009 0.000 0.996 9 T HN 2.286 nan 8.240 nan 0.000 0.549 10 G N 0.499 109.302 108.800 0.004 0.000 2.705 10 G HA2 -0.073 3.889 3.960 0.003 0.000 0.193 10 G HA3 -0.073 3.889 3.960 0.003 0.000 0.193 10 G C -0.222 174.680 174.900 0.002 0.000 1.015 10 G CA -0.432 44.671 45.100 0.005 0.000 0.743 10 G HN 0.790 nan 8.290 nan 0.000 0.476 11 L N 3.020 124.243 121.223 -0.000 0.000 2.461 11 L HA 0.545 4.887 4.340 0.003 0.000 0.272 11 L C 1.589 178.457 176.870 -0.003 0.000 1.197 11 L CA 0.569 55.408 54.840 -0.002 0.000 0.836 11 L CB 1.153 43.210 42.059 -0.004 0.000 1.105 11 L HN 0.566 nan 8.230 nan 0.000 0.477 12 S N 1.568 117.266 115.700 -0.003 0.000 2.584 12 S HA 0.158 4.630 4.470 0.003 0.000 0.270 12 S C 1.301 175.898 174.600 -0.005 0.000 1.346 12 S CA -0.684 57.514 58.200 -0.003 0.000 1.018 12 S CB 0.780 63.978 63.200 -0.002 0.000 0.899 12 S HN 0.340 nan 8.310 nan 0.000 0.542 13 V N 2.066 121.977 119.914 -0.005 0.000 2.332 13 V HA -0.193 3.928 4.120 0.003 0.000 0.248 13 V C 2.941 179.032 176.094 -0.005 0.000 1.055 13 V CA 2.385 64.681 62.300 -0.006 0.000 1.038 13 V CB -1.767 30.052 31.823 -0.005 0.000 0.651 13 V HN 1.030 nan 8.190 nan 0.000 0.450 14 A N -0.101 122.717 122.820 -0.004 0.000 1.972 14 A HA -0.230 4.091 4.320 0.003 0.000 0.219 14 A C 2.295 179.877 177.584 -0.004 0.000 1.169 14 A CA 1.983 54.018 52.037 -0.003 0.000 0.635 14 A CB -0.473 18.526 19.000 -0.002 0.000 0.810 14 A HN 0.446 nan 8.150 nan 0.000 0.446 15 R N 0.265 120.763 120.500 -0.004 0.000 2.090 15 R HA -0.005 4.337 4.340 0.003 0.000 0.228 15 R C 1.939 178.236 176.300 -0.006 0.000 1.110 15 R CA 1.778 57.875 56.100 -0.004 0.000 0.973 15 R CB -0.378 29.921 30.300 -0.003 0.000 0.869 15 R HN 0.573 nan 8.270 nan 0.000 0.440 16 K N -0.069 120.327 120.400 -0.008 0.000 2.032 16 K HA -0.180 4.142 4.320 0.003 0.000 0.209 16 K C 2.081 178.675 176.600 -0.009 0.000 1.048 16 K CA 1.589 57.869 56.287 -0.011 0.000 0.927 16 K CB -0.113 32.379 32.500 -0.013 0.000 0.712 16 K HN 0.185 nan 8.250 nan 0.000 0.441 17 Q N 0.739 120.535 119.800 -0.007 0.000 2.061 17 Q HA -0.236 4.106 4.340 0.003 0.000 0.204 17 Q C 2.221 178.219 176.000 -0.004 0.000 0.984 17 Q CA 1.580 57.380 55.803 -0.005 0.000 0.846 17 Q CB -0.298 28.438 28.738 -0.004 0.000 0.902 17 Q HN 0.283 nan 8.270 nan 0.000 0.421 18 Q N 0.691 120.489 119.800 -0.004 0.000 2.124 18 Q HA -0.122 4.220 4.340 0.003 0.000 0.202 18 Q C 1.925 177.922 176.000 -0.005 0.000 0.977 18 Q CA 0.911 56.712 55.803 -0.004 0.000 0.850 18 Q CB -0.472 28.265 28.738 -0.003 0.000 0.901 18 Q HN 0.296 nan 8.270 nan 0.000 0.429 19 L N -0.142 121.077 121.223 -0.007 0.000 2.017 19 L HA -0.104 4.238 4.340 0.003 0.000 0.208 19 L C 2.016 178.880 176.870 -0.010 0.000 1.073 19 L CA 1.731 56.565 54.840 -0.009 0.000 0.745 19 L CB -0.648 41.404 42.059 -0.012 0.000 0.894 19 L HN 0.367 nan 8.230 nan 0.000 0.432 20 I N -0.774 119.791 120.570 -0.009 0.000 2.226 20 I HA -0.311 3.861 4.170 0.003 0.000 0.245 20 I C 2.716 178.831 176.117 -0.002 0.000 1.100 20 I CA 1.450 62.747 61.300 -0.006 0.000 1.374 20 I CB -0.360 37.638 38.000 -0.003 0.000 1.057 20 I HN 0.302 nan 8.210 nan 0.000 0.413 21 R N 1.078 121.577 120.500 -0.002 0.000 2.096 21 R HA -0.223 4.119 4.340 0.003 0.000 0.240 21 R C 1.884 178.184 176.300 -0.001 0.000 1.139 21 R CA 2.152 58.252 56.100 -0.000 0.000 0.952 21 R CB -0.191 30.108 30.300 -0.001 0.000 0.854 21 R HN 0.295 nan 8.270 nan 0.000 0.436 22 D N -0.385 120.013 120.400 -0.003 0.000 2.117 22 D HA -0.123 4.519 4.640 0.003 0.000 0.197 22 D C 1.932 178.229 176.300 -0.004 0.000 0.987 22 D CA 1.206 55.204 54.000 -0.003 0.000 0.829 22 D CB -0.165 40.633 40.800 -0.005 0.000 0.961 22 D HN 0.111 nan 8.370 nan 0.000 0.460 23 V N 1.146 121.056 119.914 -0.006 0.000 2.343 23 V HA -0.214 3.908 4.120 0.003 0.000 0.247 23 V C 2.505 178.597 176.094 -0.003 0.000 1.051 23 V CA 1.082 63.377 62.300 -0.008 0.000 1.036 23 V CB -0.323 31.491 31.823 -0.015 0.000 0.654 23 V HN 0.174 nan 8.190 nan 0.000 0.451 24 I N 0.371 120.942 120.570 0.001 0.000 2.179 24 I HA -0.270 3.901 4.170 0.003 0.000 0.242 24 I C 2.359 178.479 176.117 0.004 0.000 1.088 24 I CA 2.206 63.510 61.300 0.006 0.000 1.357 24 I CB -0.433 37.572 38.000 0.008 0.000 1.051 24 I HN 0.395 nan 8.210 nan 0.000 0.409 25 D N 0.574 120.976 120.400 0.002 0.000 2.097 25 D HA -0.177 4.465 4.640 0.003 0.000 0.195 25 D C 2.136 178.436 176.300 0.001 0.000 0.989 25 D CA 1.846 55.847 54.000 0.002 0.000 0.827 25 D CB 0.049 40.850 40.800 0.001 0.000 0.966 25 D HN 0.240 nan 8.370 nan 0.000 0.456 26 V N -2.144 117.769 119.914 -0.001 0.000 2.667 26 V HA -0.057 4.064 4.120 0.003 0.000 0.252 26 V C 2.069 178.163 176.094 -0.001 0.000 1.065 26 V CA 1.832 64.132 62.300 -0.001 0.000 1.083 26 V CB -0.873 30.948 31.823 -0.003 0.000 0.692 26 V HN 0.116 nan 8.190 nan 0.000 0.468 27 T N 1.629 116.183 114.554 0.000 0.000 2.737 27 T HA -0.160 4.192 4.350 0.003 0.000 0.265 27 T C 1.842 176.545 174.700 0.005 0.000 1.038 27 T CA 2.319 64.420 62.100 0.002 0.000 1.144 27 T CB -0.565 68.306 68.868 0.005 0.000 0.866 27 T HN 0.690 nan 8.240 nan 0.000 0.434 28 N N 0.976 119.679 118.700 0.005 0.000 2.069 28 N HA -0.111 4.631 4.740 0.003 0.000 0.191 28 N C 1.783 177.295 175.510 0.004 0.000 1.031 28 N CA 1.321 54.374 53.050 0.006 0.000 0.852 28 N CB -0.045 38.446 38.487 0.005 0.000 1.018 28 N HN 0.243 nan 8.380 nan 0.000 0.423 29 K N -0.468 119.934 120.400 0.003 0.000 2.148 29 K HA -0.049 4.273 4.320 0.003 0.000 0.204 29 K C 2.091 178.692 176.600 0.002 0.000 1.050 29 K CA 1.450 57.738 56.287 0.002 0.000 0.942 29 K CB -0.098 32.403 32.500 0.001 0.000 0.724 29 K HN 0.417 nan 8.250 nan 0.000 0.446 30 S N 0.747 116.448 115.700 0.002 0.000 2.421 30 S HA -0.009 4.463 4.470 0.003 0.000 0.224 30 S C 1.904 176.505 174.600 0.002 0.000 1.035 30 S CA 0.424 58.625 58.200 0.001 0.000 0.953 30 S CB -0.267 62.933 63.200 0.000 0.000 0.810 30 S HN 0.438 nan 8.310 nan 0.000 0.497 31 I N -3.438 117.134 120.570 0.004 0.000 4.327 31 I HA 0.612 4.784 4.170 0.003 0.000 0.331 31 I C 1.351 177.472 176.117 0.006 0.000 1.348 31 I CA 0.165 61.468 61.300 0.005 0.000 1.152 31 I CB 0.383 38.386 38.000 0.006 0.000 1.151 31 I HN 0.392 nan 8.210 nan 0.000 0.410 32 G N 1.608 110.411 108.800 0.005 0.000 2.176 32 G HA2 -0.266 3.696 3.960 0.003 0.000 0.253 32 G HA3 -0.266 3.696 3.960 0.003 0.000 0.253 32 G C 0.285 175.189 174.900 0.007 0.000 0.979 32 G CA 0.295 45.398 45.100 0.006 0.000 0.641 32 G HN 0.467 nan 8.290 nan 0.000 0.530 33 S N 1.300 117.005 115.700 0.009 0.000 2.544 33 S HA 0.290 4.762 4.470 0.003 0.000 0.290 33 S C 0.419 175.025 174.600 0.010 0.000 1.276 33 S CA 0.015 58.222 58.200 0.011 0.000 1.075 33 S CB 1.116 64.325 63.200 0.016 0.000 0.849 33 S HN 0.436 nan 8.310 nan 0.000 0.494 34 D N 3.299 123.704 120.400 0.010 0.000 2.493 34 D HA 0.026 4.668 4.640 0.003 0.000 0.240 34 D C -1.509 174.798 176.300 0.010 0.000 1.142 34 D CA -1.626 52.379 54.000 0.008 0.000 0.872 34 D CB 0.927 41.731 40.800 0.007 0.000 1.173 34 D HN 0.142 nan 8.370 nan 0.000 0.467 35 P HA -0.162 nan 4.420 nan 0.000 0.218 35 P C 0.944 178.250 177.300 0.011 0.000 1.146 35 P CA 1.312 64.419 63.100 0.011 0.000 0.820 35 P CB 0.200 31.905 31.700 0.008 0.000 0.778 36 K N -0.463 119.942 120.400 0.009 0.000 2.442 36 K HA -0.041 4.281 4.320 0.003 0.000 0.198 36 K C 1.536 178.142 176.600 0.009 0.000 1.042 36 K CA 0.977 57.268 56.287 0.007 0.000 0.958 36 K CB -0.374 32.129 32.500 0.004 0.000 0.766 36 K HN 0.380 nan 8.250 nan 0.000 0.474 37 I N -2.296 118.281 120.570 0.013 0.000 3.927 37 I HA 0.279 4.451 4.170 0.003 0.000 0.332 37 I C -0.141 175.994 176.117 0.030 0.000 1.485 37 I CA -0.411 60.899 61.300 0.017 0.000 1.131 37 I CB 0.348 38.357 38.000 0.015 0.000 1.092 37 I HN -0.190 nan 8.210 nan 0.000 0.410 38 I N 2.627 123.216 120.570 0.032 0.000 2.339 38 I HA 0.387 4.559 4.170 0.003 0.000 0.290 38 I C -0.622 175.531 176.117 0.061 0.000 0.994 38 I CA -0.321 61.007 61.300 0.047 0.000 1.191 38 I CB 1.017 39.037 38.000 0.034 0.000 1.343 38 I HN 0.223 nan 8.210 nan 0.000 0.458 39 N N 6.182 124.948 118.700 0.110 0.000 2.314 39 N HA 0.585 5.327 4.740 0.003 0.000 0.294 39 N C -1.190 174.460 175.510 0.233 0.000 1.029 39 N CA -0.428 52.710 53.050 0.146 0.000 0.845 39 N CB 3.116 41.679 38.487 0.126 0.000 1.321 39 N HN 0.158 nan 8.380 nan 0.000 0.481 40 V N 2.014 122.031 119.914 0.171 0.000 2.709 40 V HA 0.471 4.593 4.120 0.003 0.000 0.308 40 V C -0.808 175.359 176.094 0.122 0.000 1.062 40 V CA -0.810 61.559 62.300 0.113 0.000 0.901 40 V CB 2.288 34.133 31.823 0.037 0.000 1.003 40 V HN 0.467 nan 8.190 nan 0.000 0.425 41 L N 4.987 126.257 121.223 0.078 0.000 2.376 41 L HA 0.604 4.946 4.340 0.003 0.000 0.275 41 L C -1.018 175.814 176.870 -0.063 0.000 0.987 41 L CA -0.182 54.691 54.840 0.056 0.000 0.828 41 L CB 1.538 43.696 42.059 0.165 0.000 1.249 41 L HN 0.643 nan 8.230 nan 0.000 0.409 42 L N 6.160 127.349 121.223 -0.055 0.000 2.264 42 L HA 0.583 4.925 4.340 0.003 0.000 0.289 42 L C -1.069 175.736 176.870 -0.108 0.000 1.044 42 L CA -0.601 54.186 54.840 -0.089 0.000 0.807 42 L CB 1.508 43.533 42.059 -0.055 0.000 1.192 42 L HN 0.446 nan 8.230 nan 0.000 0.425 43 V N 4.549 124.364 119.914 -0.165 0.000 2.409 43 V HA 0.377 4.499 4.120 0.003 0.000 0.291 43 V C -0.358 175.571 176.094 -0.275 0.000 1.020 43 V CA -0.793 61.393 62.300 -0.189 0.000 0.848 43 V CB 1.811 33.565 31.823 -0.115 0.000 0.990 43 V HN 0.709 nan 8.190 nan 0.000 0.430 44 E N 4.187 124.177 120.200 -0.349 0.000 2.183 44 E HA 0.601 4.952 4.350 0.003 0.000 0.271 44 E C -1.164 175.178 176.600 -0.430 0.000 0.919 44 E CA -0.753 55.489 56.400 -0.264 0.000 0.781 44 E CB 1.798 31.429 29.700 -0.115 0.000 1.140 44 E HN 0.691 nan 8.360 nan 0.000 0.402 45 H N 0.225 119.320 119.070 0.041 0.000 2.821 45 H HA 0.395 4.952 4.556 0.002 0.000 0.373 45 H C -0.522 174.817 175.328 0.019 0.000 1.165 45 H CA -0.992 55.076 56.048 0.033 0.000 1.154 45 H CB 1.840 31.624 29.762 0.037 0.000 1.765 45 H HN 0.636 nan 8.280 nan 0.000 0.549 46 A N 1.704 124.609 122.820 0.142 0.000 2.511 46 A HA -0.009 4.313 4.320 0.003 0.000 0.242 46 A C 1.453 179.080 177.584 0.072 0.000 1.069 46 A CA -0.185 51.900 52.037 0.081 0.000 0.763 46 A CB 0.263 19.297 19.000 0.057 0.000 1.001 46 A HN 0.770 nan 8.150 nan 0.000 0.498 47 E N 1.992 122.220 120.200 0.047 0.000 2.130 47 E HA -0.267 4.085 4.350 0.003 0.000 0.196 47 E C 2.233 178.831 176.600 -0.002 0.000 0.998 47 E CA 1.682 58.097 56.400 0.025 0.000 0.806 47 E CB -0.340 29.372 29.700 0.020 0.000 0.738 47 E HN 0.832 nan 8.360 nan 0.000 0.459 48 A N 1.165 123.985 122.820 -0.001 0.000 2.070 48 A HA -0.159 4.163 4.320 0.003 0.000 0.220 48 A C 1.683 179.242 177.584 -0.042 0.000 1.159 48 A CA 1.279 53.299 52.037 -0.027 0.000 0.656 48 A CB -0.368 18.629 19.000 -0.005 0.000 0.800 48 A HN 0.138 nan 8.150 nan 0.000 0.453 49 N N -0.789 117.898 118.700 -0.023 0.000 2.461 49 N HA 0.182 4.924 4.740 0.003 0.000 0.188 49 N C -0.176 175.273 175.510 -0.102 0.000 1.134 49 N CA 0.475 53.497 53.050 -0.047 0.000 0.878 49 N CB 0.057 38.540 38.487 -0.007 0.000 0.972 49 N HN 0.502 nan 8.380 nan 0.000 0.456 50 M N -0.741 118.805 119.600 -0.089 0.000 2.326 50 M HA 0.332 4.814 4.480 0.003 0.000 0.306 50 M C -0.710 175.537 176.300 -0.088 0.000 1.054 50 M CA -0.579 54.656 55.300 -0.108 0.000 0.922 50 M CB 2.353 34.905 32.600 -0.081 0.000 1.632 50 M HN -0.252 nan 8.290 nan 0.000 0.436 51 S N 3.735 119.380 115.700 -0.091 0.000 2.605 51 S HA 0.649 5.121 4.470 0.003 0.000 0.308 51 S C -1.033 173.530 174.600 -0.061 0.000 1.113 51 S CA -0.709 57.446 58.200 -0.075 0.000 1.049 51 S CB 0.750 63.904 63.200 -0.077 0.000 1.001 51 S HN 0.594 nan 8.310 nan 0.000 0.480 52 I N 3.813 124.355 120.570 -0.046 0.000 2.377 52 I HA 0.361 4.533 4.170 0.003 0.000 0.293 52 I C 0.785 176.885 176.117 -0.029 0.000 0.987 52 I CA -0.064 61.216 61.300 -0.034 0.000 1.185 52 I CB 0.985 38.971 38.000 -0.023 0.000 1.341 52 I HN 0.888 nan 8.210 nan 0.000 0.455 53 S N 4.470 120.154 115.700 -0.026 0.000 3.581 53 S HA -0.212 4.260 4.470 0.003 0.000 0.354 53 S C 1.250 175.837 174.600 -0.022 0.000 1.059 53 S CA 0.937 59.125 58.200 -0.020 0.000 1.060 53 S CB -1.465 61.726 63.200 -0.014 0.000 0.908 53 S HN 1.388 nan 8.310 nan 0.000 0.475 54 G N 0.025 108.808 108.800 -0.029 0.000 2.155 54 G HA2 -0.340 3.622 3.960 0.003 0.000 0.257 54 G HA3 -0.340 3.622 3.960 0.003 0.000 0.257 54 G C -0.046 174.836 174.900 -0.031 0.000 0.983 54 G CA 0.519 45.602 45.100 -0.029 0.000 0.676 54 G HN 0.740 nan 8.290 nan 0.000 0.528 55 R N -0.370 120.110 120.500 -0.034 0.000 2.357 55 R HA 0.693 5.035 4.340 0.003 0.000 0.296 55 R C 0.083 176.344 176.300 -0.066 0.000 1.052 55 R CA -0.138 55.942 56.100 -0.034 0.000 0.988 55 R CB 0.914 31.201 30.300 -0.021 0.000 1.025 55 R HN 0.324 nan 8.270 nan 0.000 0.469 56 I N 2.327 122.849 120.570 -0.080 0.000 2.569 56 I HA 0.164 4.335 4.170 0.003 0.000 0.290 56 I C 0.000 176.014 176.117 -0.172 0.000 1.088 56 I CA -0.826 60.347 61.300 -0.213 0.000 1.047 56 I CB 1.871 39.718 38.000 -0.255 0.000 1.237 56 I HN 0.760 nan 8.210 nan 0.000 0.421 57 H N 3.778 122.846 119.070 -0.004 0.000 2.822 57 H HA -0.202 4.355 4.556 0.002 0.000 0.295 57 H C 1.281 176.607 175.328 -0.002 0.000 1.151 57 H CA 0.997 57.044 56.048 -0.002 0.000 1.151 57 H CB -1.531 28.230 29.762 -0.002 0.000 1.343 57 H HN 1.193 nan 8.280 nan 0.000 0.382 58 G N -0.549 108.284 108.800 0.054 0.000 2.179 58 G HA2 -0.282 3.680 3.960 0.003 0.000 0.260 58 G HA3 -0.282 3.680 3.960 0.003 0.000 0.260 58 G C -0.080 174.840 174.900 0.033 0.000 0.977 58 G CA 0.602 45.724 45.100 0.037 0.000 0.641 58 G HN 0.459 nan 8.290 nan 0.000 0.533 59 E N 0.158 120.385 120.200 0.044 0.000 2.210 59 E HA 0.682 5.033 4.350 0.003 0.000 0.266 59 E C 0.475 177.087 176.600 0.021 0.000 0.883 59 E CA 0.050 56.472 56.400 0.037 0.000 0.761 59 E CB 1.621 31.354 29.700 0.054 0.000 1.156 59 E HN 0.758 nan 8.360 nan 0.000 0.412 60 A N 1.989 124.816 122.820 0.011 0.000 2.466 60 A HA 0.516 4.837 4.320 0.003 0.000 0.238 60 A C 0.469 178.056 177.584 0.006 0.000 1.074 60 A CA 0.319 52.358 52.037 0.003 0.000 0.774 60 A CB 0.277 19.277 19.000 0.000 0.000 1.015 60 A HN 0.676 nan 8.150 nan 0.000 0.498 61 A N 0.000 122.819 122.820 -0.001 0.000 2.254 61 A HA 0.000 4.322 4.320 0.003 0.000 0.244 61 A CA 0.000 52.037 52.037 0.001 0.000 0.836 61 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 61 A HN 0.000 nan 8.150 nan 0.000 0.486