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 2qex_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 0.000 174.621 174.700 -0.131 0.000 1.109 1 T CA 0.000 61.983 62.100 -0.195 0.000 1.349 1 T CB 0.000 68.823 68.868 -0.074 0.000 0.612 2 V N 2.065 121.957 119.914 -0.036 0.000 3.306 2 V HA 0.459 4.579 4.120 0.000 0.000 0.264 2 V C 0.502 176.649 176.094 0.087 0.000 1.149 2 V CA 0.699 63.030 62.300 0.053 0.000 1.143 2 V CB 0.254 32.096 31.823 0.031 0.000 0.767 2 V HN 0.494 nan 8.190 nan 0.000 0.476 3 L N 0.542 121.766 121.223 0.002 0.000 2.372 3 L HA 0.612 4.952 4.340 0.000 0.000 0.273 3 L C -0.743 176.102 176.870 -0.042 0.000 0.989 3 L CA -0.546 54.319 54.840 0.041 0.000 0.841 3 L CB 1.132 43.195 42.059 0.007 0.000 1.225 3 L HN 0.191 nan 8.230 nan 0.000 0.414 4 H N 2.428 121.498 119.070 -0.000 0.000 2.502 4 H HA 0.440 4.996 4.556 -0.000 0.000 0.338 4 H C 1.141 176.469 175.328 -0.000 0.000 1.155 4 H CA -0.461 55.587 56.048 -0.000 0.000 1.237 4 H CB 1.635 31.397 29.762 -0.000 0.000 1.534 4 H HN 0.378 nan 8.280 nan 0.000 0.523 5 V N 1.297 121.277 119.914 0.110 0.000 2.287 5 V HA -0.309 3.811 4.120 0.000 0.000 0.248 5 V C 1.973 178.103 176.094 0.060 0.000 1.053 5 V CA 1.992 64.328 62.300 0.060 0.000 1.027 5 V CB -0.550 31.297 31.823 0.041 0.000 0.646 5 V HN 0.766 nan 8.190 nan 0.000 0.447 6 Q N -0.191 119.651 119.800 0.071 0.000 2.112 6 Q HA -0.277 4.063 4.340 0.000 0.000 0.206 6 Q C 2.225 178.246 176.000 0.034 0.000 0.987 6 Q CA 2.088 57.915 55.803 0.041 0.000 0.858 6 Q CB -0.291 28.463 28.738 0.026 0.000 0.905 6 Q HN 0.726 nan 8.270 nan 0.000 0.420 7 E N 0.334 120.565 120.200 0.051 0.000 2.204 7 E HA -0.143 4.207 4.350 0.000 0.000 0.194 7 E C 1.918 178.537 176.600 0.033 0.000 0.989 7 E CA 0.797 57.220 56.400 0.039 0.000 0.824 7 E CB -0.057 29.678 29.700 0.058 0.000 0.756 7 E HN 0.431 nan 8.360 nan 0.000 0.477 8 I N 0.639 121.231 120.570 0.037 0.000 2.333 8 I HA -0.174 3.996 4.170 0.000 0.000 0.246 8 I C 2.364 178.491 176.117 0.018 0.000 1.106 8 I CA 0.814 62.129 61.300 0.025 0.000 1.411 8 I CB -0.194 37.820 38.000 0.022 0.000 1.082 8 I HN -0.021 nan 8.210 nan 0.000 0.420 9 R N 0.710 121.221 120.500 0.018 0.000 2.189 9 R HA -0.115 4.225 4.340 0.000 0.000 0.223 9 R C 1.220 177.526 176.300 0.010 0.000 1.092 9 R CA 0.931 57.039 56.100 0.013 0.000 0.989 9 R CB -0.215 30.093 30.300 0.013 0.000 0.876 9 R HN 0.333 nan 8.270 nan 0.000 0.457 10 D N 0.150 120.556 120.400 0.011 0.000 2.363 10 D HA 0.003 4.643 4.640 0.000 0.000 0.220 10 D C 0.671 176.976 176.300 0.007 0.000 0.994 10 D CA 0.767 54.772 54.000 0.008 0.000 0.890 10 D CB 0.184 40.988 40.800 0.007 0.000 0.906 10 D HN 0.171 nan 8.370 nan 0.000 0.530 11 M N -0.307 119.299 119.600 0.009 0.000 2.247 11 M HA 0.122 4.602 4.480 0.000 0.000 0.326 11 M C 0.824 177.127 176.300 0.006 0.000 1.134 11 M CA 0.098 55.403 55.300 0.007 0.000 1.136 11 M CB 1.258 33.863 32.600 0.009 0.000 1.454 11 M HN -0.271 nan 8.290 nan 0.000 0.467 12 T N 0.327 114.884 114.554 0.005 0.000 2.934 12 T HA 0.283 4.633 4.350 0.000 0.000 0.283 12 T C -1.955 172.747 174.700 0.004 0.000 1.005 12 T CA -1.920 60.183 62.100 0.004 0.000 1.041 12 T CB 1.026 69.896 68.868 0.003 0.000 1.042 12 T HN 0.351 nan 8.240 nan 0.000 0.505 13 P HA 0.009 nan 4.420 nan 0.000 0.227 13 P C 0.342 177.643 177.300 0.003 0.000 1.145 13 P CA 0.618 63.720 63.100 0.003 0.000 0.769 13 P CB 0.135 31.837 31.700 0.002 0.000 0.769 14 A N -1.099 121.722 122.820 0.003 0.000 2.013 14 A HA 0.025 4.345 4.320 0.000 0.000 0.204 14 A C 2.013 179.598 177.584 0.003 0.000 1.262 14 A CA 0.325 52.364 52.037 0.003 0.000 0.800 14 A CB -0.378 18.623 19.000 0.002 0.000 0.909 14 A HN 0.041 nan 8.150 nan 0.000 0.472 15 E N 0.382 120.584 120.200 0.004 0.000 2.110 15 E HA -0.171 4.179 4.350 0.000 0.000 0.193 15 E C 2.133 178.736 176.600 0.005 0.000 0.988 15 E CA 1.060 57.463 56.400 0.004 0.000 0.804 15 E CB -0.158 29.545 29.700 0.005 0.000 0.745 15 E HN 0.479 nan 8.360 nan 0.000 0.458 16 R N 0.838 121.341 120.500 0.005 0.000 2.092 16 R HA -0.095 4.245 4.340 0.000 0.000 0.231 16 R C 2.119 178.422 176.300 0.004 0.000 1.119 16 R CA 0.987 57.090 56.100 0.005 0.000 0.970 16 R CB -0.128 30.174 30.300 0.005 0.000 0.864 16 R HN 0.255 nan 8.270 nan 0.000 0.440 17 E N 0.657 120.858 120.200 0.003 0.000 2.106 17 E HA -0.119 4.231 4.350 0.000 0.000 0.192 17 E C 2.005 178.607 176.600 0.003 0.000 0.984 17 E CA 1.048 57.449 56.400 0.003 0.000 0.806 17 E CB -0.001 29.701 29.700 0.002 0.000 0.750 17 E HN 0.333 nan 8.360 nan 0.000 0.458 18 A N 1.557 124.379 122.820 0.003 0.000 1.872 18 A HA -0.184 4.136 4.320 0.000 0.000 0.214 18 A C 2.073 179.659 177.584 0.003 0.000 1.187 18 A CA 1.478 53.516 52.037 0.003 0.000 0.614 18 A CB -0.312 18.690 19.000 0.003 0.000 0.826 18 A HN 0.113 nan 8.150 nan 0.000 0.442 19 E N -0.365 119.838 120.200 0.004 0.000 2.204 19 E HA -0.147 4.203 4.350 0.000 0.000 0.195 19 E C 1.663 178.265 176.600 0.004 0.000 0.990 19 E CA 0.919 57.322 56.400 0.005 0.000 0.821 19 E CB -0.323 29.381 29.700 0.007 0.000 0.750 19 E HN 0.390 nan 8.360 nan 0.000 0.477 20 L N 0.878 122.102 121.223 0.003 0.000 1.988 20 L HA -0.120 4.220 4.340 0.000 0.000 0.207 20 L C 1.591 178.462 176.870 0.001 0.000 1.071 20 L CA 2.108 56.949 54.840 0.002 0.000 0.744 20 L CB -0.673 41.387 42.059 0.002 0.000 0.893 20 L HN 0.112 nan 8.230 nan 0.000 0.433 21 D N -0.490 119.911 120.400 0.001 0.000 2.309 21 D HA -0.174 4.466 4.640 0.000 0.000 0.212 21 D C 1.569 177.870 176.300 0.001 0.000 0.968 21 D CA 0.985 54.986 54.000 0.001 0.000 0.882 21 D CB 0.024 40.825 40.800 0.001 0.000 0.918 21 D HN 0.464 nan 8.370 nan 0.000 0.503 22 D N 0.303 120.704 120.400 0.002 0.000 2.091 22 D HA -0.029 4.611 4.640 0.000 0.000 0.199 22 D C 2.481 178.782 176.300 0.002 0.000 0.980 22 D CA 0.305 54.306 54.000 0.002 0.000 0.831 22 D CB -0.120 40.682 40.800 0.003 0.000 0.987 22 D HN 0.208 nan 8.370 nan 0.000 0.460 23 L N 0.904 122.128 121.223 0.002 0.000 2.012 23 L HA -0.176 4.164 4.340 0.000 0.000 0.210 23 L C 2.484 179.354 176.870 -0.000 0.000 1.073 23 L CA 1.184 56.024 54.840 0.000 0.000 0.748 23 L CB -0.317 41.742 42.059 -0.000 0.000 0.891 23 L HN -0.032 nan 8.230 nan 0.000 0.431 24 K N -0.599 119.801 120.400 -0.000 0.000 2.103 24 K HA -0.168 4.152 4.320 0.000 0.000 0.207 24 K C 2.061 178.661 176.600 -0.000 0.000 1.048 24 K CA 1.901 58.187 56.287 -0.001 0.000 0.930 24 K CB -0.255 32.245 32.500 -0.000 0.000 0.716 24 K HN 0.326 nan 8.250 nan 0.000 0.444 25 T N 0.666 115.220 114.554 0.000 0.000 2.857 25 T HA -0.134 4.216 4.350 0.000 0.000 0.266 25 T C 1.707 176.407 174.700 0.000 0.000 1.048 25 T CA 1.073 63.173 62.100 0.000 0.000 1.139 25 T CB -0.022 68.847 68.868 0.001 0.000 0.874 25 T HN 0.364 nan 8.240 nan 0.000 0.455 26 E N 0.560 120.760 120.200 0.000 0.000 2.077 26 E HA -0.138 4.213 4.350 0.000 0.000 0.193 26 E C 2.176 178.776 176.600 -0.001 0.000 0.989 26 E CA 0.829 57.229 56.400 0.000 0.000 0.800 26 E CB -0.160 29.540 29.700 0.000 0.000 0.746 26 E HN 0.265 nan 8.360 nan 0.000 0.452 27 L N 1.002 122.224 121.223 -0.001 0.000 1.989 27 L HA -0.188 4.152 4.340 0.000 0.000 0.211 27 L C 2.342 179.212 176.870 -0.001 0.000 1.071 27 L CA 1.611 56.450 54.840 -0.002 0.000 0.749 27 L CB -0.831 41.226 42.059 -0.002 0.000 0.890 27 L HN 0.283 nan 8.230 nan 0.000 0.431 28 L N 0.161 121.384 121.223 -0.001 0.000 2.042 28 L HA -0.225 4.115 4.340 0.000 0.000 0.210 28 L C 2.166 179.036 176.870 -0.001 0.000 1.076 28 L CA 1.817 56.656 54.840 -0.001 0.000 0.749 28 L CB -0.903 41.155 42.059 -0.001 0.000 0.893 28 L HN 0.432 nan 8.230 nan 0.000 0.432 29 N N -0.516 118.184 118.700 -0.000 0.000 2.459 29 N HA -0.031 4.709 4.740 0.000 0.000 0.181 29 N C 1.675 177.185 175.510 -0.000 0.000 1.046 29 N CA 1.059 54.109 53.050 -0.000 0.000 0.904 29 N CB -0.121 38.366 38.487 0.000 0.000 0.964 29 N HN 0.510 nan 8.380 nan 0.000 0.444 30 A N 1.316 124.135 122.820 -0.001 0.000 1.878 30 A HA 0.029 4.349 4.320 0.000 0.000 0.213 30 A C 2.161 179.744 177.584 -0.001 0.000 1.192 30 A CA 0.613 52.650 52.037 -0.001 0.000 0.619 30 A CB -0.216 18.783 19.000 -0.001 0.000 0.837 30 A HN 0.118 nan 8.150 nan 0.000 0.446 31 R N -0.305 120.194 120.500 -0.001 0.000 2.237 31 R HA 0.030 4.370 4.340 0.000 0.000 0.219 31 R C 2.113 178.412 176.300 -0.001 0.000 1.080 31 R CA 0.791 56.891 56.100 -0.001 0.000 0.995 31 R CB -0.252 30.047 30.300 -0.001 0.000 0.875 31 R HN 0.522 nan 8.270 nan 0.000 0.462 32 A N 0.325 123.144 122.820 -0.001 0.000 1.935 32 A HA -0.023 4.297 4.320 0.000 0.000 0.214 32 A C 2.179 179.763 177.584 -0.001 0.000 1.178 32 A CA 0.670 52.707 52.037 -0.001 0.000 0.640 32 A CB -0.050 18.950 19.000 -0.000 0.000 0.825 32 A HN 0.083 nan 8.150 nan 0.000 0.447 33 V N 0.088 120.001 119.914 -0.001 0.000 2.453 33 V HA -0.253 3.867 4.120 0.000 0.000 0.247 33 V C 2.639 178.733 176.094 -0.001 0.000 1.048 33 V CA 2.089 64.389 62.300 -0.000 0.000 1.049 33 V CB -0.738 31.085 31.823 -0.000 0.000 0.672 33 V HN 0.749 nan 8.190 nan 0.000 0.457 34 Q N 0.132 119.931 119.800 -0.001 0.000 2.119 34 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 34 Q C 2.234 178.233 176.000 -0.001 0.000 0.972 34 Q CA 1.662 57.465 55.803 -0.001 0.000 0.847 34 Q CB -0.228 28.509 28.738 -0.001 0.000 0.903 34 Q HN 0.625 nan 8.270 nan 0.000 0.433 35 A N 0.474 123.293 122.820 -0.001 0.000 1.972 35 A HA -0.026 4.294 4.320 0.000 0.000 0.219 35 A C 1.981 179.564 177.584 -0.001 0.000 1.169 35 A CA 1.466 53.502 52.037 -0.001 0.000 0.635 35 A CB -0.508 18.492 19.000 -0.001 0.000 0.810 35 A HN 0.471 nan 8.150 nan 0.000 0.446 36 A N -1.394 121.426 122.820 -0.001 0.000 2.337 36 A HA 0.450 4.770 4.320 0.000 0.000 0.227 36 A C 1.523 179.107 177.584 -0.000 0.000 1.259 36 A CA 0.869 52.906 52.037 -0.000 0.000 0.870 36 A CB -1.129 17.871 19.000 -0.000 0.000 0.927 36 A HN 1.824 nan 8.150 nan 0.000 0.497 37 G N -0.477 108.322 108.800 -0.001 0.000 2.273 37 G HA2 -0.056 3.904 3.960 0.000 0.000 0.280 37 G HA3 -0.056 3.904 3.960 0.000 0.000 0.280 37 G C 0.640 175.540 174.900 -0.000 0.000 1.047 37 G CA 0.277 45.377 45.100 -0.001 0.000 0.869 37 G HN 1.365 nan 8.290 nan 0.000 0.502 38 G N -1.178 107.622 108.800 -0.000 0.000 2.441 38 G HA2 0.610 4.570 3.960 0.000 0.000 0.243 38 G HA3 0.610 4.570 3.960 0.000 0.000 0.243 38 G C 1.069 175.969 174.900 -0.000 0.000 1.281 38 G CA 0.367 45.467 45.100 -0.000 0.000 0.854 38 G HN 1.366 nan 8.290 nan 0.000 0.560 39 A N 3.373 126.192 122.820 -0.000 0.000 2.081 39 A HA 0.222 4.542 4.320 0.000 0.000 0.214 39 A C 0.049 177.633 177.584 -0.000 0.000 1.158 39 A CA 0.415 52.452 52.037 -0.000 0.000 0.724 39 A CB -0.327 18.673 19.000 -0.000 0.000 0.826 39 A HN 0.565 nan 8.150 nan 0.000 0.463 40 P HA 0.090 nan 4.420 nan 0.000 0.269 40 P C -0.531 176.769 177.300 -0.000 0.000 1.601 40 P CA 0.112 63.212 63.100 0.000 0.000 0.831 40 P CB -0.562 31.138 31.700 0.000 0.000 1.688 41 E N 1.150 121.350 120.200 -0.000 0.000 2.373 41 E HA 0.216 4.566 4.350 0.000 0.000 0.263 41 E C 0.269 176.868 176.600 -0.001 0.000 1.073 41 E CA -0.209 56.190 56.400 -0.001 0.000 0.894 41 E CB 0.427 30.127 29.700 -0.001 0.000 1.008 41 E HN 0.142 nan 8.360 nan 0.000 0.420 42 N N 2.669 121.369 118.700 -0.001 0.000 2.726 42 N HA 0.127 4.867 4.740 0.000 0.000 0.253 42 N C -2.356 173.153 175.510 -0.002 0.000 1.530 42 N CA -0.979 52.070 53.050 -0.001 0.000 0.772 42 N CB 1.357 39.843 38.487 -0.001 0.000 1.220 42 N HN 0.205 nan 8.380 nan 0.000 0.508 43 P HA -0.196 nan 4.420 nan 0.000 0.219 43 P C 1.465 178.762 177.300 -0.005 0.000 1.151 43 P CA 1.466 64.564 63.100 -0.003 0.000 0.850 43 P CB 0.307 32.005 31.700 -0.003 0.000 0.784 44 G N -1.237 107.560 108.800 -0.005 0.000 2.421 44 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 44 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 44 G C 1.799 176.694 174.900 -0.008 0.000 1.143 44 G CA 0.205 45.301 45.100 -0.007 0.000 0.784 44 G HN 0.128 nan 8.290 nan 0.000 0.541 45 R N 0.384 120.881 120.500 -0.006 0.000 2.062 45 R HA 0.109 4.449 4.340 0.000 0.000 0.231 45 R C 2.463 178.759 176.300 -0.007 0.000 1.136 45 R CA 0.927 57.023 56.100 -0.006 0.000 0.948 45 R CB -0.981 29.317 30.300 -0.003 0.000 0.845 45 R HN 0.444 nan 8.270 nan 0.000 0.430 46 I N 1.221 121.788 120.570 -0.005 0.000 2.335 46 I HA -0.315 3.855 4.170 0.000 0.000 0.251 46 I C 2.412 178.525 176.117 -0.007 0.000 1.129 46 I CA 1.524 62.821 61.300 -0.005 0.000 1.402 46 I CB -0.114 37.883 38.000 -0.004 0.000 1.069 46 I HN 0.153 nan 8.210 nan 0.000 0.424 47 K N 0.533 120.929 120.400 -0.008 0.000 2.025 47 K HA -0.202 4.118 4.320 0.000 0.000 0.207 47 K C 1.925 178.518 176.600 -0.013 0.000 1.049 47 K CA 1.430 57.712 56.287 -0.010 0.000 0.933 47 K CB -0.056 32.438 32.500 -0.010 0.000 0.714 47 K HN 0.268 nan 8.250 nan 0.000 0.438 48 E N 1.006 121.197 120.200 -0.015 0.000 2.204 48 E HA -0.165 4.185 4.350 0.000 0.000 0.195 48 E C 2.093 178.682 176.600 -0.017 0.000 0.990 48 E CA 0.726 57.113 56.400 -0.020 0.000 0.821 48 E CB -0.118 29.569 29.700 -0.023 0.000 0.750 48 E HN 0.390 nan 8.360 nan 0.000 0.477 49 L N 0.341 121.556 121.223 -0.012 0.000 2.046 49 L HA -0.182 4.158 4.340 0.000 0.000 0.208 49 L C 2.642 179.506 176.870 -0.009 0.000 1.077 49 L CA 1.228 56.062 54.840 -0.009 0.000 0.747 49 L CB -0.201 41.854 42.059 -0.006 0.000 0.896 49 L HN 0.057 nan 8.230 nan 0.000 0.432 50 R N -0.170 120.324 120.500 -0.010 0.000 2.066 50 R HA -0.138 4.202 4.340 0.000 0.000 0.232 50 R C 2.312 178.605 176.300 -0.011 0.000 1.131 50 R CA 1.166 57.260 56.100 -0.009 0.000 0.955 50 R CB -0.213 30.082 30.300 -0.008 0.000 0.851 50 R HN 0.297 nan 8.270 nan 0.000 0.432 51 K N 0.449 120.840 120.400 -0.015 0.000 2.097 51 K HA -0.086 4.234 4.320 0.000 0.000 0.206 51 K C 2.181 178.770 176.600 -0.019 0.000 1.049 51 K CA 1.282 57.559 56.287 -0.018 0.000 0.933 51 K CB -0.136 32.350 32.500 -0.024 0.000 0.717 51 K HN 0.147 nan 8.250 nan 0.000 0.442 52 A N 1.688 124.497 122.820 -0.019 0.000 1.877 52 A HA -0.167 4.153 4.320 0.000 0.000 0.216 52 A C 2.107 179.685 177.584 -0.010 0.000 1.186 52 A CA 1.372 53.399 52.037 -0.017 0.000 0.620 52 A CB -0.635 18.356 19.000 -0.015 0.000 0.822 52 A HN 0.188 nan 8.150 nan 0.000 0.443 53 I N -0.219 120.346 120.570 -0.008 0.000 2.264 53 I HA -0.293 3.877 4.170 0.000 0.000 0.248 53 I C 2.919 179.033 176.117 -0.005 0.000 1.111 53 I CA 1.015 62.312 61.300 -0.005 0.000 1.382 53 I CB -0.377 37.621 38.000 -0.004 0.000 1.060 53 I HN 0.374 nan 8.210 nan 0.000 0.418 54 A N 1.003 123.818 122.820 -0.007 0.000 1.898 54 A HA -0.181 4.139 4.320 0.000 0.000 0.216 54 A C 2.421 180.002 177.584 -0.006 0.000 1.181 54 A CA 1.353 53.386 52.037 -0.007 0.000 0.620 54 A CB -0.502 18.493 19.000 -0.008 0.000 0.819 54 A HN 0.295 nan 8.150 nan 0.000 0.442 55 R N -0.493 120.002 120.500 -0.008 0.000 2.070 55 R HA -0.069 4.271 4.340 0.000 0.000 0.233 55 R C 2.049 178.348 176.300 -0.002 0.000 1.137 55 R CA 1.710 57.806 56.100 -0.007 0.000 0.945 55 R CB -0.557 29.736 30.300 -0.011 0.000 0.845 55 R HN 0.560 nan 8.270 nan 0.000 0.430 56 I N 1.036 121.606 120.570 -0.001 0.000 2.208 56 I HA -0.313 3.857 4.170 0.000 0.000 0.245 56 I C 2.250 178.368 176.117 0.001 0.000 1.097 56 I CA 1.509 62.810 61.300 0.002 0.000 1.363 56 I CB -0.246 37.756 38.000 0.002 0.000 1.051 56 I HN 0.165 nan 8.210 nan 0.000 0.413 57 K N 0.086 120.486 120.400 -0.000 0.000 2.097 57 K HA -0.129 4.191 4.320 0.000 0.000 0.206 57 K C 2.104 178.704 176.600 0.000 0.000 1.049 57 K CA 1.787 58.074 56.287 -0.000 0.000 0.933 57 K CB -0.233 32.267 32.500 -0.001 0.000 0.717 57 K HN 0.318 nan 8.250 nan 0.000 0.442 58 T N 1.843 116.397 114.554 -0.001 0.000 2.746 58 T HA -0.088 4.262 4.350 0.000 0.000 0.267 58 T C 1.820 176.520 174.700 0.001 0.000 1.039 58 T CA 0.972 63.072 62.100 -0.000 0.000 1.142 58 T CB -0.055 68.812 68.868 -0.001 0.000 0.866 58 T HN 0.070 nan 8.240 nan 0.000 0.444 59 I N 1.484 122.055 120.570 0.002 0.000 2.252 59 I HA -0.135 4.035 4.170 0.000 0.000 0.245 59 I C 2.588 178.707 176.117 0.003 0.000 1.102 59 I CA 1.331 62.634 61.300 0.004 0.000 1.385 59 I CB -1.367 36.636 38.000 0.006 0.000 1.064 59 I HN 0.364 nan 8.210 nan 0.000 0.414 60 Q N 0.741 120.543 119.800 0.003 0.000 2.077 60 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 60 Q C 2.335 178.336 176.000 0.002 0.000 0.989 60 Q CA 1.966 57.770 55.803 0.003 0.000 0.853 60 Q CB -0.478 28.261 28.738 0.002 0.000 0.907 60 Q HN 0.648 nan 8.270 nan 0.000 0.418 61 G N 0.748 109.548 108.800 0.002 0.000 2.421 61 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 61 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 61 G C 1.061 175.962 174.900 0.002 0.000 1.171 61 G CA 0.885 45.986 45.100 0.001 0.000 0.775 61 G HN 0.354 nan 8.290 nan 0.000 0.543 62 E N 0.446 120.647 120.200 0.002 0.000 2.058 62 E HA -0.118 4.232 4.350 0.000 0.000 0.194 62 E C 2.345 178.947 176.600 0.003 0.000 0.997 62 E CA 1.111 57.513 56.400 0.002 0.000 0.801 62 E CB -0.038 29.664 29.700 0.003 0.000 0.746 62 E HN 0.353 nan 8.360 nan 0.000 0.450 63 E N -0.380 119.822 120.200 0.003 0.000 2.427 63 E HA -0.012 4.338 4.350 0.000 0.000 0.196 63 E C 0.938 177.539 176.600 0.002 0.000 1.028 63 E CA 0.738 57.140 56.400 0.003 0.000 0.864 63 E CB 0.240 29.942 29.700 0.004 0.000 0.813 63 E HN 0.369 nan 8.360 nan 0.000 0.514 64 G N 2.400 111.201 108.800 0.002 0.000 2.291 64 G HA2 -0.217 3.743 3.960 0.000 0.000 0.271 64 G HA3 -0.217 3.743 3.960 0.000 0.000 0.271 64 G C -0.451 174.450 174.900 0.002 0.000 1.099 64 G CA 0.253 45.354 45.100 0.002 0.000 0.919 64 G HN 0.225 nan 8.290 nan 0.000 0.496 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