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 3cc7_1_V DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.562 174.700 -0.230 0.000 1.109 1 T CA 0.000 61.976 62.100 -0.206 0.000 1.349 1 T CB 0.000 68.820 68.868 -0.081 0.000 0.612 2 V N 2.220 122.074 119.914 -0.100 0.000 2.970 2 V HA 0.347 4.467 4.120 0.000 0.000 0.260 2 V C 0.994 177.085 176.094 -0.004 0.000 1.100 2 V CA 1.026 63.319 62.300 -0.012 0.000 1.122 2 V CB -0.458 31.367 31.823 0.003 0.000 0.721 2 V HN 0.498 nan 8.190 nan 0.000 0.483 3 L N 0.342 121.496 121.223 -0.114 0.000 2.333 3 L HA 0.628 4.968 4.340 0.000 0.000 0.280 3 L C -0.683 176.070 176.870 -0.194 0.000 1.004 3 L CA -0.469 54.336 54.840 -0.058 0.000 0.820 3 L CB 1.242 43.279 42.059 -0.036 0.000 1.247 3 L HN 0.216 nan 8.230 nan 0.000 0.416 4 H N 2.303 121.373 119.070 -0.000 0.000 2.616 4 H HA 0.431 4.987 4.556 -0.000 0.000 0.353 4 H C 1.040 176.368 175.328 -0.000 0.000 1.170 4 H CA -0.571 55.477 56.048 -0.000 0.000 1.212 4 H CB 1.706 31.468 29.762 -0.000 0.000 1.653 4 H HN 0.381 nan 8.280 nan 0.000 0.537 5 V N 0.843 120.828 119.914 0.119 0.000 2.332 5 V HA -0.299 3.821 4.120 0.000 0.000 0.248 5 V C 2.426 178.557 176.094 0.061 0.000 1.055 5 V CA 2.231 64.570 62.300 0.064 0.000 1.038 5 V CB -0.433 31.418 31.823 0.048 0.000 0.651 5 V HN 0.795 nan 8.190 nan 0.000 0.450 6 Q N 0.024 119.868 119.800 0.072 0.000 2.061 6 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 6 Q C 2.261 178.283 176.000 0.037 0.000 0.984 6 Q CA 2.197 58.024 55.803 0.040 0.000 0.846 6 Q CB -0.117 28.633 28.738 0.020 0.000 0.902 6 Q HN 0.757 nan 8.270 nan 0.000 0.421 7 E N 0.174 120.409 120.200 0.057 0.000 2.110 7 E HA -0.179 4.171 4.350 0.000 0.000 0.193 7 E C 2.046 178.668 176.600 0.036 0.000 0.988 7 E CA 1.235 57.663 56.400 0.047 0.000 0.804 7 E CB -0.118 29.626 29.700 0.074 0.000 0.745 7 E HN 0.481 nan 8.360 nan 0.000 0.458 8 I N 0.730 121.323 120.570 0.038 0.000 2.315 8 I HA -0.213 3.957 4.170 0.000 0.000 0.248 8 I C 2.439 178.567 176.117 0.018 0.000 1.117 8 I CA 0.958 62.273 61.300 0.025 0.000 1.404 8 I CB -0.217 37.795 38.000 0.021 0.000 1.071 8 I HN 0.008 nan 8.210 nan 0.000 0.419 9 R N 0.574 121.086 120.500 0.020 0.000 2.148 9 R HA -0.107 4.233 4.340 0.000 0.000 0.223 9 R C 1.620 177.926 176.300 0.011 0.000 1.088 9 R CA 0.988 57.096 56.100 0.014 0.000 0.985 9 R CB -0.243 30.066 30.300 0.014 0.000 0.880 9 R HN 0.350 nan 8.270 nan 0.000 0.451 10 D N 0.696 121.103 120.400 0.013 0.000 2.178 10 D HA -0.071 4.569 4.640 0.000 0.000 0.202 10 D C 1.029 177.334 176.300 0.008 0.000 0.974 10 D CA 0.949 54.954 54.000 0.009 0.000 0.841 10 D CB 0.031 40.836 40.800 0.009 0.000 0.953 10 D HN 0.137 nan 8.370 nan 0.000 0.478 11 M N -0.064 119.542 119.600 0.010 0.000 2.184 11 M HA 0.005 4.485 4.480 0.000 0.000 0.296 11 M C 0.955 177.259 176.300 0.006 0.000 1.165 11 M CA 0.620 55.925 55.300 0.008 0.000 1.175 11 M CB 0.426 33.031 32.600 0.009 0.000 1.392 11 M HN -0.200 nan 8.290 nan 0.000 0.457 12 T N -0.347 114.210 114.554 0.005 0.000 2.944 12 T HA 0.297 4.647 4.350 0.000 0.000 0.284 12 T C -1.921 172.781 174.700 0.004 0.000 1.010 12 T CA -2.086 60.017 62.100 0.004 0.000 1.025 12 T CB 1.214 70.084 68.868 0.003 0.000 1.079 12 T HN 0.339 nan 8.240 nan 0.000 0.516 13 P HA -0.087 nan 4.420 nan 0.000 0.217 13 P C 0.960 178.262 177.300 0.003 0.000 1.151 13 P CA 1.265 64.366 63.100 0.003 0.000 0.849 13 P CB 0.057 31.759 31.700 0.003 0.000 0.787 14 A N -0.579 122.243 122.820 0.003 0.000 2.016 14 A HA -0.154 4.166 4.320 0.000 0.000 0.217 14 A C 2.034 179.620 177.584 0.003 0.000 1.162 14 A CA 1.237 53.276 52.037 0.003 0.000 0.662 14 A CB -0.879 18.123 19.000 0.002 0.000 0.812 14 A HN 0.186 nan 8.150 nan 0.000 0.450 15 E N -0.448 119.754 120.200 0.004 0.000 2.208 15 E HA -0.093 4.257 4.350 0.000 0.000 0.193 15 E C 2.187 178.790 176.600 0.005 0.000 0.988 15 E CA 0.526 56.928 56.400 0.004 0.000 0.828 15 E CB -0.048 29.655 29.700 0.005 0.000 0.763 15 E HN 0.531 nan 8.360 nan 0.000 0.478 16 R N 0.673 121.176 120.500 0.005 0.000 2.075 16 R HA -0.039 4.301 4.340 0.000 0.000 0.226 16 R C 2.121 178.423 176.300 0.003 0.000 1.114 16 R CA 0.683 56.785 56.100 0.004 0.000 0.972 16 R CB -0.022 30.281 30.300 0.004 0.000 0.869 16 R HN 0.097 nan 8.270 nan 0.000 0.437 17 E N 0.934 121.136 120.200 0.003 0.000 2.085 17 E HA -0.171 4.179 4.350 0.000 0.000 0.194 17 E C 1.973 178.574 176.600 0.002 0.000 0.994 17 E CA 1.380 57.781 56.400 0.002 0.000 0.801 17 E CB -0.090 29.611 29.700 0.002 0.000 0.743 17 E HN 0.312 nan 8.360 nan 0.000 0.453 18 A N 1.108 123.929 122.820 0.002 0.000 1.930 18 A HA -0.192 4.128 4.320 0.000 0.000 0.217 18 A C 2.082 179.667 177.584 0.002 0.000 1.175 18 A CA 1.722 53.760 52.037 0.002 0.000 0.627 18 A CB -0.289 18.713 19.000 0.003 0.000 0.815 18 A HN 0.119 nan 8.150 nan 0.000 0.443 19 E N -0.543 119.659 120.200 0.003 0.000 2.158 19 E HA -0.076 4.274 4.350 0.000 0.000 0.191 19 E C 1.720 178.321 176.600 0.001 0.000 0.982 19 E CA 0.657 57.059 56.400 0.003 0.000 0.823 19 E CB -0.310 29.393 29.700 0.005 0.000 0.766 19 E HN 0.365 nan 8.360 nan 0.000 0.468 20 L N 0.936 122.159 121.223 0.001 0.000 2.017 20 L HA -0.141 4.199 4.340 0.000 0.000 0.208 20 L C 1.573 178.442 176.870 -0.001 0.000 1.073 20 L CA 2.021 56.861 54.840 -0.000 0.000 0.745 20 L CB -0.560 41.499 42.059 -0.000 0.000 0.894 20 L HN 0.121 nan 8.230 nan 0.000 0.432 21 D N -0.696 119.704 120.400 -0.000 0.000 2.178 21 D HA -0.167 4.473 4.640 0.000 0.000 0.202 21 D C 1.673 177.972 176.300 -0.000 0.000 0.974 21 D CA 1.068 55.068 54.000 -0.000 0.000 0.841 21 D CB 0.030 40.830 40.800 0.000 0.000 0.953 21 D HN 0.403 nan 8.370 nan 0.000 0.478 22 D N 0.351 120.751 120.400 0.000 0.000 2.117 22 D HA -0.062 4.578 4.640 0.000 0.000 0.198 22 D C 2.384 178.684 176.300 -0.001 0.000 0.982 22 D CA 0.385 54.385 54.000 0.000 0.000 0.828 22 D CB -0.106 40.694 40.800 0.001 0.000 0.967 22 D HN 0.230 nan 8.370 nan 0.000 0.464 23 L N 0.508 121.730 121.223 -0.002 0.000 2.056 23 L HA -0.112 4.228 4.340 0.000 0.000 0.207 23 L C 2.427 179.295 176.870 -0.003 0.000 1.078 23 L CA 0.952 55.790 54.840 -0.003 0.000 0.749 23 L CB -0.224 41.832 42.059 -0.005 0.000 0.901 23 L HN -0.052 nan 8.230 nan 0.000 0.433 24 K N -0.476 119.923 120.400 -0.003 0.000 2.063 24 K HA -0.152 4.168 4.320 0.000 0.000 0.208 24 K C 2.084 178.683 176.600 -0.002 0.000 1.048 24 K CA 1.867 58.152 56.287 -0.003 0.000 0.928 24 K CB -0.249 32.250 32.500 -0.002 0.000 0.713 24 K HN 0.283 nan 8.250 nan 0.000 0.442 25 T N 0.825 115.378 114.554 -0.002 0.000 2.777 25 T HA -0.148 4.202 4.350 0.000 0.000 0.266 25 T C 1.733 176.432 174.700 -0.002 0.000 1.040 25 T CA 1.156 63.255 62.100 -0.001 0.000 1.141 25 T CB -0.069 68.798 68.868 -0.001 0.000 0.868 25 T HN 0.352 nan 8.240 nan 0.000 0.444 26 E N 0.355 120.554 120.200 -0.002 0.000 2.110 26 E HA -0.136 4.214 4.350 0.000 0.000 0.193 26 E C 2.137 178.735 176.600 -0.003 0.000 0.988 26 E CA 0.764 57.163 56.400 -0.002 0.000 0.804 26 E CB -0.124 29.574 29.700 -0.003 0.000 0.745 26 E HN 0.265 nan 8.360 nan 0.000 0.458 27 L N 0.745 121.966 121.223 -0.004 0.000 2.027 27 L HA -0.143 4.197 4.340 0.000 0.000 0.206 27 L C 2.292 179.160 176.870 -0.003 0.000 1.074 27 L CA 1.374 56.212 54.840 -0.004 0.000 0.745 27 L CB -0.680 41.377 42.059 -0.005 0.000 0.898 27 L HN 0.240 nan 8.230 nan 0.000 0.433 28 L N 0.151 121.373 121.223 -0.003 0.000 2.042 28 L HA -0.221 4.119 4.340 0.000 0.000 0.210 28 L C 2.194 179.062 176.870 -0.002 0.000 1.076 28 L CA 1.791 56.630 54.840 -0.002 0.000 0.749 28 L CB -0.997 41.061 42.059 -0.002 0.000 0.893 28 L HN 0.412 nan 8.230 nan 0.000 0.432 29 N N -0.396 118.303 118.700 -0.002 0.000 2.331 29 N HA -0.049 4.691 4.740 0.000 0.000 0.180 29 N C 1.746 177.255 175.510 -0.002 0.000 1.019 29 N CA 1.177 54.226 53.050 -0.002 0.000 0.881 29 N CB -0.183 38.303 38.487 -0.001 0.000 0.972 29 N HN 0.509 nan 8.380 nan 0.000 0.435 30 A N 1.435 124.254 122.820 -0.002 0.000 1.897 30 A HA -0.020 4.300 4.320 0.000 0.000 0.215 30 A C 2.242 179.824 177.584 -0.003 0.000 1.181 30 A CA 0.787 52.823 52.037 -0.003 0.000 0.620 30 A CB -0.257 18.741 19.000 -0.003 0.000 0.821 30 A HN 0.159 nan 8.150 nan 0.000 0.443 31 R N -0.426 120.072 120.500 -0.003 0.000 2.115 31 R HA -0.013 4.327 4.340 0.000 0.000 0.230 31 R C 2.381 178.680 176.300 -0.002 0.000 1.111 31 R CA 1.021 57.120 56.100 -0.002 0.000 0.976 31 R CB -0.360 29.939 30.300 -0.003 0.000 0.870 31 R HN 0.509 nan 8.270 nan 0.000 0.445 32 A N 0.578 123.396 122.820 -0.002 0.000 1.898 32 A HA -0.083 4.237 4.320 0.000 0.000 0.216 32 A C 2.255 179.838 177.584 -0.001 0.000 1.181 32 A CA 1.135 53.171 52.037 -0.001 0.000 0.620 32 A CB -0.364 18.636 19.000 -0.001 0.000 0.819 32 A HN 0.108 nan 8.150 nan 0.000 0.442 33 V N 0.083 119.996 119.914 -0.001 0.000 2.626 33 V HA -0.250 3.870 4.120 0.000 0.000 0.252 33 V C 2.596 178.689 176.094 -0.001 0.000 1.067 33 V CA 2.108 64.407 62.300 -0.001 0.000 1.081 33 V CB -0.659 31.163 31.823 -0.001 0.000 0.686 33 V HN 0.766 nan 8.190 nan 0.000 0.468 34 Q N -0.118 119.681 119.800 -0.002 0.000 2.187 34 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 34 Q C 2.226 178.225 176.000 -0.002 0.000 0.957 34 Q CA 1.270 57.072 55.803 -0.002 0.000 0.857 34 Q CB -0.139 28.598 28.738 -0.002 0.000 0.929 34 Q HN 0.622 nan 8.270 nan 0.000 0.453 35 A N 0.500 123.319 122.820 -0.001 0.000 2.015 35 A HA -0.002 4.318 4.320 0.000 0.000 0.219 35 A C 1.978 179.561 177.584 -0.001 0.000 1.163 35 A CA 1.384 53.421 52.037 -0.001 0.000 0.646 35 A CB -0.454 18.545 19.000 -0.001 0.000 0.806 35 A HN 0.449 nan 8.150 nan 0.000 0.448 36 A N -1.423 121.396 122.820 -0.001 0.000 2.307 36 A HA 0.444 4.764 4.320 0.000 0.000 0.218 36 A C 1.541 179.124 177.584 -0.001 0.000 1.228 36 A CA 0.902 52.938 52.037 -0.001 0.000 0.857 36 A CB -1.079 17.921 19.000 -0.001 0.000 0.897 36 A HN 1.827 nan 8.150 nan 0.000 0.495 37 G N -0.588 108.211 108.800 -0.001 0.000 2.246 37 G HA2 -0.037 3.923 3.960 0.000 0.000 0.273 37 G HA3 -0.037 3.923 3.960 0.000 0.000 0.273 37 G C 0.643 175.543 174.900 -0.001 0.000 1.055 37 G CA 0.237 45.336 45.100 -0.001 0.000 0.851 37 G HN 1.388 nan 8.290 nan 0.000 0.500 38 G N -1.100 107.699 108.800 -0.001 0.000 2.380 38 G HA2 0.589 4.549 3.960 0.000 0.000 0.242 38 G HA3 0.589 4.549 3.960 0.000 0.000 0.242 38 G C 1.053 175.952 174.900 -0.001 0.000 1.298 38 G CA 0.553 45.652 45.100 -0.001 0.000 0.878 38 G HN 1.396 nan 8.290 nan 0.000 0.542 39 A N 3.690 126.509 122.820 -0.001 0.000 1.973 39 A HA 0.263 4.583 4.320 0.000 0.000 0.210 39 A C 0.140 177.723 177.584 -0.001 0.000 1.200 39 A CA 0.419 52.456 52.037 -0.001 0.000 0.707 39 A CB -0.337 18.663 19.000 -0.001 0.000 0.862 39 A HN 0.567 nan 8.150 nan 0.000 0.461 40 P HA 0.051 nan 4.420 nan 0.000 0.286 40 P C -0.399 176.901 177.300 -0.001 0.000 1.577 40 P CA 0.176 63.275 63.100 -0.001 0.000 0.805 40 P CB -0.581 31.118 31.700 -0.001 0.000 1.706 41 E N 1.028 121.228 120.200 -0.001 0.000 2.391 41 E HA 0.209 4.559 4.350 0.000 0.000 0.255 41 E C 0.316 176.915 176.600 -0.002 0.000 1.187 41 E CA -0.265 56.134 56.400 -0.002 0.000 0.941 41 E CB 0.341 30.039 29.700 -0.002 0.000 1.010 41 E HN 0.122 nan 8.360 nan 0.000 0.458 42 N N 1.340 120.039 118.700 -0.003 0.000 2.716 42 N HA 0.133 4.873 4.740 0.000 0.000 0.245 42 N C -2.378 173.129 175.510 -0.004 0.000 1.495 42 N CA -0.901 52.148 53.050 -0.003 0.000 0.759 42 N CB 1.269 39.754 38.487 -0.003 0.000 1.261 42 N HN 0.186 nan 8.380 nan 0.000 0.515 43 P HA -0.198 nan 4.420 nan 0.000 0.221 43 P C 1.447 178.743 177.300 -0.006 0.000 1.151 43 P CA 1.395 64.492 63.100 -0.005 0.000 0.843 43 P CB 0.302 32.000 31.700 -0.004 0.000 0.778 44 G N -1.168 107.628 108.800 -0.007 0.000 2.430 44 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 44 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 44 G C 1.678 176.571 174.900 -0.011 0.000 1.146 44 G CA 0.304 45.399 45.100 -0.009 0.000 0.793 44 G HN 0.218 nan 8.290 nan 0.000 0.537 45 R N -0.074 120.420 120.500 -0.010 0.000 2.066 45 R HA 0.099 4.439 4.340 0.000 0.000 0.232 45 R C 2.418 178.711 176.300 -0.011 0.000 1.131 45 R CA 1.151 57.245 56.100 -0.011 0.000 0.955 45 R CB -0.376 29.919 30.300 -0.008 0.000 0.851 45 R HN 0.381 nan 8.270 nan 0.000 0.432 46 I N 1.070 121.634 120.570 -0.008 0.000 2.454 46 I HA -0.284 3.886 4.170 0.000 0.000 0.254 46 I C 2.229 178.341 176.117 -0.009 0.000 1.156 46 I CA 1.395 62.691 61.300 -0.008 0.000 1.433 46 I CB -0.030 37.966 38.000 -0.006 0.000 1.082 46 I HN 0.195 nan 8.210 nan 0.000 0.432 47 K N 0.277 120.671 120.400 -0.010 0.000 2.137 47 K HA -0.128 4.192 4.320 0.000 0.000 0.202 47 K C 1.851 178.441 176.600 -0.015 0.000 1.052 47 K CA 0.846 57.126 56.287 -0.012 0.000 0.961 47 K CB 0.093 32.587 32.500 -0.011 0.000 0.741 47 K HN 0.224 nan 8.250 nan 0.000 0.452 48 E N 1.182 121.371 120.200 -0.018 0.000 2.107 48 E HA -0.130 4.221 4.350 0.000 0.000 0.191 48 E C 2.107 178.693 176.600 -0.024 0.000 0.982 48 E CA 0.706 57.090 56.400 -0.025 0.000 0.809 48 E CB -0.155 29.527 29.700 -0.030 0.000 0.756 48 E HN 0.333 nan 8.360 nan 0.000 0.459 49 L N 0.529 121.741 121.223 -0.018 0.000 2.079 49 L HA -0.207 4.133 4.340 0.000 0.000 0.210 49 L C 2.655 179.516 176.870 -0.014 0.000 1.081 49 L CA 1.336 56.167 54.840 -0.015 0.000 0.752 49 L CB -0.290 41.763 42.059 -0.011 0.000 0.896 49 L HN 0.053 nan 8.230 nan 0.000 0.433 50 R N -0.238 120.254 120.500 -0.013 0.000 2.075 50 R HA -0.131 4.209 4.340 0.000 0.000 0.232 50 R C 2.348 178.640 176.300 -0.013 0.000 1.126 50 R CA 1.151 57.244 56.100 -0.011 0.000 0.963 50 R CB -0.175 30.119 30.300 -0.010 0.000 0.858 50 R HN 0.324 nan 8.270 nan 0.000 0.435 51 K N 0.342 120.731 120.400 -0.017 0.000 2.057 51 K HA -0.058 4.262 4.320 0.000 0.000 0.206 51 K C 2.191 178.777 176.600 -0.022 0.000 1.050 51 K CA 1.229 57.504 56.287 -0.020 0.000 0.935 51 K CB -0.125 32.359 32.500 -0.026 0.000 0.715 51 K HN 0.122 nan 8.250 nan 0.000 0.439 52 A N 1.748 124.552 122.820 -0.026 0.000 1.883 52 A HA -0.182 4.138 4.320 0.000 0.000 0.217 52 A C 2.109 179.684 177.584 -0.016 0.000 1.186 52 A CA 1.419 53.441 52.037 -0.025 0.000 0.624 52 A CB -0.677 18.308 19.000 -0.026 0.000 0.822 52 A HN 0.192 nan 8.150 nan 0.000 0.444 53 I N -0.339 120.224 120.570 -0.012 0.000 2.264 53 I HA -0.307 3.863 4.170 0.000 0.000 0.248 53 I C 2.959 179.071 176.117 -0.007 0.000 1.111 53 I CA 1.049 62.344 61.300 -0.008 0.000 1.382 53 I CB -0.388 37.608 38.000 -0.007 0.000 1.060 53 I HN 0.396 nan 8.210 nan 0.000 0.418 54 A N 0.912 123.727 122.820 -0.009 0.000 1.902 54 A HA -0.202 4.118 4.320 0.000 0.000 0.217 54 A C 2.396 179.976 177.584 -0.006 0.000 1.181 54 A CA 1.419 53.451 52.037 -0.007 0.000 0.623 54 A CB -0.522 18.473 19.000 -0.008 0.000 0.818 54 A HN 0.315 nan 8.150 nan 0.000 0.443 55 R N -0.495 120.000 120.500 -0.009 0.000 2.073 55 R HA -0.053 4.287 4.340 0.000 0.000 0.234 55 R C 2.037 178.335 176.300 -0.002 0.000 1.134 55 R CA 1.653 57.749 56.100 -0.006 0.000 0.952 55 R CB -0.530 29.763 30.300 -0.011 0.000 0.850 55 R HN 0.572 nan 8.270 nan 0.000 0.433 56 I N 1.037 121.606 120.570 -0.003 0.000 2.226 56 I HA -0.297 3.873 4.170 0.000 0.000 0.245 56 I C 2.163 178.280 176.117 0.000 0.000 1.100 56 I CA 1.482 62.782 61.300 0.000 0.000 1.374 56 I CB -0.274 37.726 38.000 -0.000 0.000 1.057 56 I HN 0.156 nan 8.210 nan 0.000 0.413 57 K N 0.167 120.566 120.400 -0.001 0.000 2.097 57 K HA -0.114 4.206 4.320 0.000 0.000 0.205 57 K C 2.105 178.705 176.600 -0.000 0.000 1.050 57 K CA 1.699 57.986 56.287 -0.001 0.000 0.938 57 K CB -0.209 32.290 32.500 -0.002 0.000 0.718 57 K HN 0.316 nan 8.250 nan 0.000 0.442 58 T N 1.719 116.273 114.554 -0.000 0.000 2.737 58 T HA -0.061 4.289 4.350 0.000 0.000 0.265 58 T C 1.811 176.512 174.700 0.002 0.000 1.038 58 T CA 0.833 62.933 62.100 0.000 0.000 1.144 58 T CB -0.021 68.847 68.868 -0.000 0.000 0.866 58 T HN 0.042 nan 8.240 nan 0.000 0.434 59 I N 1.708 122.280 120.570 0.003 0.000 2.226 59 I HA -0.132 4.038 4.170 0.000 0.000 0.245 59 I C 2.541 178.661 176.117 0.004 0.000 1.100 59 I CA 1.367 62.669 61.300 0.004 0.000 1.374 59 I CB -1.358 36.646 38.000 0.006 0.000 1.057 59 I HN 0.374 nan 8.210 nan 0.000 0.413 60 Q N 0.501 120.303 119.800 0.003 0.000 2.152 60 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 60 Q C 2.316 178.317 176.000 0.002 0.000 0.985 60 Q CA 1.755 57.560 55.803 0.002 0.000 0.863 60 Q CB -0.459 28.280 28.738 0.002 0.000 0.904 60 Q HN 0.638 nan 8.270 nan 0.000 0.422 61 G N 0.829 109.630 108.800 0.002 0.000 2.402 61 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 61 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 61 G C 1.062 175.963 174.900 0.002 0.000 1.162 61 G CA 0.677 45.778 45.100 0.002 0.000 0.777 61 G HN 0.322 nan 8.290 nan 0.000 0.539 62 E N 0.403 120.605 120.200 0.002 0.000 2.051 62 E HA -0.089 4.261 4.350 0.000 0.000 0.192 62 E C 2.258 178.860 176.600 0.003 0.000 0.991 62 E CA 0.943 57.345 56.400 0.003 0.000 0.799 62 E CB -0.005 29.697 29.700 0.004 0.000 0.748 62 E HN 0.288 nan 8.360 nan 0.000 0.449 63 E N -0.392 119.809 120.200 0.003 0.000 2.482 63 E HA -0.021 4.329 4.350 0.000 0.000 0.196 63 E C 1.065 177.666 176.600 0.003 0.000 1.047 63 E CA 0.720 57.122 56.400 0.003 0.000 0.869 63 E CB 0.365 30.067 29.700 0.004 0.000 0.836 63 E HN 0.406 nan 8.360 nan 0.000 0.520 64 G N 1.858 110.659 108.800 0.002 0.000 2.149 64 G HA2 -0.256 3.704 3.960 0.000 0.000 0.235 64 G HA3 -0.256 3.704 3.960 0.000 0.000 0.235 64 G C -0.403 174.499 174.900 0.002 0.000 1.018 64 G CA 0.389 45.490 45.100 0.002 0.000 0.728 64 G HN 0.364 nan 8.290 nan 0.000 0.508 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000