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 1kd1_1_W 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 0.000 174.522 174.700 -0.296 0.000 1.109 1 T CA 0.000 61.945 62.100 -0.259 0.000 1.349 1 T CB 0.000 68.804 68.868 -0.107 0.000 0.612 2 V N 2.083 121.934 119.914 -0.106 0.000 2.764 2 V HA 0.108 4.228 4.120 0.000 0.000 0.261 2 V C 1.182 177.273 176.094 -0.005 0.000 1.108 2 V CA 1.767 64.056 62.300 -0.018 0.000 1.129 2 V CB -0.812 31.009 31.823 -0.003 0.000 0.701 2 V HN 0.529 nan 8.190 nan 0.000 0.495 3 L N 0.247 121.414 121.223 -0.094 0.000 2.353 3 L HA 0.557 4.897 4.340 0.000 0.000 0.270 3 L C -0.342 176.463 176.870 -0.108 0.000 1.003 3 L CA -0.586 54.232 54.840 -0.036 0.000 0.862 3 L CB 0.828 42.873 42.059 -0.023 0.000 1.221 3 L HN 0.199 nan 8.230 nan 0.000 0.430 4 H N 1.950 121.020 119.070 -0.000 0.000 2.509 4 H HA 0.333 4.889 4.556 -0.000 0.000 0.359 4 H C 1.216 176.544 175.328 -0.000 0.000 1.253 4 H CA -0.228 55.820 56.048 -0.000 0.000 1.373 4 H CB 1.055 30.817 29.762 -0.000 0.000 1.555 4 H HN 0.353 nan 8.280 nan 0.000 0.586 5 V N 0.632 120.626 119.914 0.132 0.000 2.343 5 V HA -0.262 3.858 4.120 0.000 0.000 0.247 5 V C 2.072 178.203 176.094 0.061 0.000 1.051 5 V CA 1.805 64.147 62.300 0.069 0.000 1.036 5 V CB -0.561 31.293 31.823 0.051 0.000 0.654 5 V HN 0.707 nan 8.190 nan 0.000 0.451 6 Q N 0.041 119.882 119.800 0.068 0.000 2.045 6 Q HA -0.275 4.065 4.340 0.000 0.000 0.206 6 Q C 2.275 178.296 176.000 0.034 0.000 0.991 6 Q CA 2.138 57.962 55.803 0.036 0.000 0.851 6 Q CB -0.320 28.427 28.738 0.015 0.000 0.911 6 Q HN 0.732 nan 8.270 nan 0.000 0.418 7 E N 0.491 120.721 120.200 0.050 0.000 2.160 7 E HA -0.193 4.157 4.350 0.000 0.000 0.195 7 E C 1.972 178.593 176.600 0.034 0.000 0.991 7 E CA 0.984 57.409 56.400 0.042 0.000 0.810 7 E CB -0.234 29.506 29.700 0.066 0.000 0.742 7 E HN 0.434 nan 8.360 nan 0.000 0.466 8 I N 0.604 121.195 120.570 0.037 0.000 2.353 8 I HA -0.194 3.975 4.170 0.000 0.000 0.248 8 I C 2.376 178.503 176.117 0.018 0.000 1.119 8 I CA 0.941 62.255 61.300 0.024 0.000 1.417 8 I CB -0.148 37.864 38.000 0.021 0.000 1.078 8 I HN -0.017 nan 8.210 nan 0.000 0.421 9 R N 0.425 120.937 120.500 0.019 0.000 2.236 9 R HA -0.068 4.272 4.340 0.000 0.000 0.208 9 R C 0.914 177.220 176.300 0.011 0.000 1.036 9 R CA 0.661 56.769 56.100 0.013 0.000 1.001 9 R CB -0.008 30.300 30.300 0.013 0.000 0.896 9 R HN 0.274 nan 8.270 nan 0.000 0.464 10 D N -0.165 120.242 120.400 0.012 0.000 2.339 10 D HA 0.058 4.698 4.640 0.000 0.000 0.217 10 D C 0.340 176.645 176.300 0.008 0.000 1.050 10 D CA 0.543 54.548 54.000 0.009 0.000 0.856 10 D CB 0.332 41.136 40.800 0.008 0.000 0.922 10 D HN 0.161 nan 8.370 nan 0.000 0.518 11 M N -0.315 119.291 119.600 0.009 0.000 2.359 11 M HA 0.159 4.639 4.480 0.000 0.000 0.322 11 M C 0.689 176.993 176.300 0.006 0.000 1.166 11 M CA -0.144 55.161 55.300 0.008 0.000 1.067 11 M CB 1.779 34.385 32.600 0.009 0.000 1.523 11 M HN -0.282 nan 8.290 nan 0.000 0.467 12 T N 0.570 115.127 114.554 0.005 0.000 2.922 12 T HA 0.275 4.625 4.350 0.000 0.000 0.285 12 T C -1.908 172.794 174.700 0.004 0.000 1.005 12 T CA -1.997 60.106 62.100 0.004 0.000 1.061 12 T CB 1.050 69.920 68.868 0.003 0.000 1.007 12 T HN 0.348 nan 8.240 nan 0.000 0.502 13 P HA -0.137 nan 4.420 nan 0.000 0.218 13 P C 1.005 178.306 177.300 0.003 0.000 1.150 13 P CA 1.369 64.471 63.100 0.003 0.000 0.841 13 P CB 0.046 31.747 31.700 0.003 0.000 0.784 14 A N -0.604 122.217 122.820 0.003 0.000 1.968 14 A HA -0.165 4.155 4.320 0.000 0.000 0.217 14 A C 2.056 179.642 177.584 0.003 0.000 1.169 14 A CA 1.297 53.336 52.037 0.003 0.000 0.638 14 A CB -0.855 18.147 19.000 0.002 0.000 0.812 14 A HN 0.197 nan 8.150 nan 0.000 0.446 15 E N -0.436 119.766 120.200 0.004 0.000 2.216 15 E HA -0.093 4.257 4.350 0.000 0.000 0.192 15 E C 2.224 178.827 176.600 0.005 0.000 0.988 15 E CA 0.561 56.963 56.400 0.004 0.000 0.834 15 E CB -0.066 29.637 29.700 0.005 0.000 0.772 15 E HN 0.540 nan 8.360 nan 0.000 0.479 16 R N 1.025 121.527 120.500 0.005 0.000 2.062 16 R HA -0.087 4.253 4.340 0.000 0.000 0.229 16 R C 2.188 178.490 176.300 0.003 0.000 1.128 16 R CA 1.157 57.260 56.100 0.004 0.000 0.960 16 R CB -0.138 30.165 30.300 0.004 0.000 0.855 16 R HN 0.182 nan 8.270 nan 0.000 0.432 17 E N 0.744 120.946 120.200 0.003 0.000 2.085 17 E HA -0.198 4.152 4.350 0.000 0.000 0.194 17 E C 2.053 178.654 176.600 0.002 0.000 0.994 17 E CA 1.295 57.696 56.400 0.002 0.000 0.801 17 E CB -0.137 29.564 29.700 0.002 0.000 0.743 17 E HN 0.362 nan 8.360 nan 0.000 0.453 18 A N 1.304 124.125 122.820 0.002 0.000 1.969 18 A HA -0.205 4.115 4.320 0.000 0.000 0.218 18 A C 2.049 179.635 177.584 0.002 0.000 1.169 18 A CA 1.576 53.614 52.037 0.002 0.000 0.635 18 A CB -0.262 18.740 19.000 0.003 0.000 0.810 18 A HN 0.109 nan 8.150 nan 0.000 0.445 19 E N -0.348 119.853 120.200 0.003 0.000 2.107 19 E HA -0.096 4.254 4.350 0.000 0.000 0.191 19 E C 1.731 178.332 176.600 0.001 0.000 0.982 19 E CA 0.818 57.220 56.400 0.003 0.000 0.809 19 E CB -0.383 29.320 29.700 0.004 0.000 0.756 19 E HN 0.359 nan 8.360 nan 0.000 0.459 20 L N 1.237 122.461 121.223 0.001 0.000 1.961 20 L HA -0.162 4.178 4.340 0.000 0.000 0.210 20 L C 1.590 178.460 176.870 -0.001 0.000 1.072 20 L CA 2.242 57.082 54.840 -0.000 0.000 0.749 20 L CB -0.870 41.189 42.059 0.000 0.000 0.889 20 L HN 0.124 nan 8.230 nan 0.000 0.432 21 D N -0.449 119.951 120.400 -0.000 0.000 2.315 21 D HA -0.192 4.448 4.640 0.000 0.000 0.211 21 D C 1.643 177.943 176.300 -0.000 0.000 0.977 21 D CA 1.171 55.170 54.000 -0.000 0.000 0.894 21 D CB -0.030 40.770 40.800 0.000 0.000 0.910 21 D HN 0.517 nan 8.370 nan 0.000 0.490 22 D N 0.073 120.473 120.400 0.000 0.000 2.120 22 D HA -0.011 4.629 4.640 0.000 0.000 0.202 22 D C 2.478 178.777 176.300 -0.001 0.000 0.972 22 D CA 0.200 54.200 54.000 0.000 0.000 0.837 22 D CB 0.105 40.906 40.800 0.001 0.000 0.989 22 D HN 0.220 nan 8.370 nan 0.000 0.469 23 L N 1.025 122.247 121.223 -0.002 0.000 2.017 23 L HA -0.178 4.162 4.340 0.000 0.000 0.208 23 L C 2.507 179.375 176.870 -0.003 0.000 1.073 23 L CA 1.181 56.019 54.840 -0.003 0.000 0.745 23 L CB -0.335 41.721 42.059 -0.004 0.000 0.894 23 L HN -0.050 nan 8.230 nan 0.000 0.432 24 K N -0.508 119.890 120.400 -0.003 0.000 2.059 24 K HA -0.205 4.115 4.320 0.000 0.000 0.212 24 K C 2.065 178.663 176.600 -0.002 0.000 1.050 24 K CA 2.095 58.381 56.287 -0.003 0.000 0.927 24 K CB -0.420 32.079 32.500 -0.002 0.000 0.714 24 K HN 0.316 nan 8.250 nan 0.000 0.447 25 T N 0.783 115.336 114.554 -0.002 0.000 2.777 25 T HA -0.162 4.188 4.350 0.000 0.000 0.266 25 T C 1.752 176.451 174.700 -0.002 0.000 1.040 25 T CA 1.279 63.378 62.100 -0.001 0.000 1.141 25 T CB -0.094 68.773 68.868 -0.001 0.000 0.868 25 T HN 0.363 nan 8.240 nan 0.000 0.444 26 E N 0.264 120.463 120.200 -0.002 0.000 2.077 26 E HA -0.139 4.212 4.350 0.000 0.000 0.193 26 E C 2.127 178.725 176.600 -0.003 0.000 0.989 26 E CA 0.803 57.201 56.400 -0.002 0.000 0.800 26 E CB -0.150 29.548 29.700 -0.003 0.000 0.746 26 E HN 0.220 nan 8.360 nan 0.000 0.452 27 L N 0.927 122.148 121.223 -0.004 0.000 1.955 27 L HA -0.205 4.135 4.340 0.000 0.000 0.213 27 L C 2.402 179.270 176.870 -0.003 0.000 1.072 27 L CA 1.672 56.510 54.840 -0.004 0.000 0.755 27 L CB -0.963 41.093 42.059 -0.004 0.000 0.888 27 L HN 0.294 nan 8.230 nan 0.000 0.432 28 L N 0.157 121.378 121.223 -0.003 0.000 2.089 28 L HA -0.283 4.057 4.340 0.000 0.000 0.213 28 L C 2.162 179.031 176.870 -0.002 0.000 1.079 28 L CA 1.949 56.788 54.840 -0.002 0.000 0.758 28 L CB -0.964 41.093 42.059 -0.002 0.000 0.891 28 L HN 0.460 nan 8.230 nan 0.000 0.433 29 N N -0.614 118.085 118.700 -0.002 0.000 2.409 29 N HA -0.007 4.733 4.740 0.000 0.000 0.179 29 N C 1.747 177.256 175.510 -0.002 0.000 1.032 29 N CA 1.094 54.143 53.050 -0.002 0.000 0.898 29 N CB -0.163 38.323 38.487 -0.001 0.000 0.971 29 N HN 0.524 nan 8.380 nan 0.000 0.441 30 A N 1.722 124.540 122.820 -0.002 0.000 1.872 30 A HA -0.049 4.271 4.320 0.000 0.000 0.214 30 A C 2.234 179.817 177.584 -0.002 0.000 1.187 30 A CA 0.865 52.901 52.037 -0.003 0.000 0.614 30 A CB -0.353 18.645 19.000 -0.003 0.000 0.826 30 A HN 0.163 nan 8.150 nan 0.000 0.442 31 R N -0.301 120.197 120.500 -0.003 0.000 2.105 31 R HA -0.099 4.241 4.340 0.000 0.000 0.239 31 R C 2.403 178.702 176.300 -0.002 0.000 1.135 31 R CA 1.185 57.284 56.100 -0.002 0.000 0.967 31 R CB -0.464 29.835 30.300 -0.002 0.000 0.861 31 R HN 0.521 nan 8.270 nan 0.000 0.442 32 A N 0.645 123.464 122.820 -0.002 0.000 1.877 32 A HA -0.106 4.214 4.320 0.000 0.000 0.216 32 A C 2.340 179.924 177.584 -0.001 0.000 1.186 32 A CA 1.325 53.361 52.037 -0.001 0.000 0.620 32 A CB -0.533 18.466 19.000 -0.001 0.000 0.822 32 A HN 0.118 nan 8.150 nan 0.000 0.443 33 V N 0.083 119.996 119.914 -0.001 0.000 2.407 33 V HA -0.306 3.814 4.120 0.000 0.000 0.248 33 V C 2.694 178.787 176.094 -0.001 0.000 1.055 33 V CA 2.347 64.646 62.300 -0.001 0.000 1.049 33 V CB -0.721 31.102 31.823 -0.001 0.000 0.662 33 V HN 0.781 nan 8.190 nan 0.000 0.455 34 Q N -0.166 119.633 119.800 -0.002 0.000 2.083 34 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 34 Q C 2.221 178.221 176.000 -0.002 0.000 0.969 34 Q CA 1.476 57.278 55.803 -0.002 0.000 0.838 34 Q CB -0.253 28.484 28.738 -0.002 0.000 0.900 34 Q HN 0.608 nan 8.270 nan 0.000 0.436 35 A N 0.326 123.145 122.820 -0.001 0.000 2.125 35 A HA 0.003 4.323 4.320 0.000 0.000 0.219 35 A C 1.815 179.398 177.584 -0.001 0.000 1.156 35 A CA 1.358 53.394 52.037 -0.001 0.000 0.671 35 A CB -0.418 18.581 19.000 -0.001 0.000 0.794 35 A HN 0.450 nan 8.150 nan 0.000 0.459 36 A N -1.506 121.313 122.820 -0.001 0.000 2.507 36 A HA 0.464 4.784 4.320 0.000 0.000 0.270 36 A C 1.576 179.160 177.584 -0.001 0.000 1.318 36 A CA 0.824 52.861 52.037 -0.001 0.000 0.924 36 A CB -1.104 17.896 19.000 -0.001 0.000 1.061 36 A HN 1.727 nan 8.150 nan 0.000 0.516 37 G N -0.646 108.153 108.800 -0.001 0.000 2.212 37 G HA2 -0.139 3.821 3.960 0.000 0.000 0.267 37 G HA3 -0.139 3.821 3.960 0.000 0.000 0.267 37 G C 0.767 175.667 174.900 -0.001 0.000 1.002 37 G CA 0.397 45.496 45.100 -0.001 0.000 0.729 37 G HN 1.503 nan 8.290 nan 0.000 0.517 38 G N -0.692 108.108 108.800 -0.001 0.000 2.272 38 G HA2 0.562 4.522 3.960 0.000 0.000 0.247 38 G HA3 0.562 4.522 3.960 0.000 0.000 0.247 38 G C 1.042 175.942 174.900 -0.001 0.000 1.272 38 G CA 0.535 45.635 45.100 -0.001 0.000 0.921 38 G HN 1.353 nan 8.290 nan 0.000 0.495 39 A N 4.535 127.355 122.820 -0.001 0.000 2.147 39 A HA 0.243 4.563 4.320 0.000 0.000 0.211 39 A C 0.152 177.735 177.584 -0.001 0.000 1.160 39 A CA 0.327 52.363 52.037 -0.001 0.000 0.781 39 A CB -0.211 18.789 19.000 -0.001 0.000 0.842 39 A HN 0.565 nan 8.150 nan 0.000 0.475 40 P HA -0.030 nan 4.420 nan 0.000 0.288 40 P C -0.222 177.077 177.300 -0.001 0.000 1.448 40 P CA 0.255 63.355 63.100 -0.001 0.000 0.764 40 P CB -0.595 31.105 31.700 -0.001 0.000 1.472 41 E N 0.971 121.170 120.200 -0.001 0.000 2.416 41 E HA 0.179 4.529 4.350 0.000 0.000 0.254 41 E C 0.483 177.081 176.600 -0.002 0.000 1.241 41 E CA -0.070 56.329 56.400 -0.002 0.000 0.969 41 E CB 0.217 29.916 29.700 -0.002 0.000 0.999 41 E HN 0.090 nan 8.360 nan 0.000 0.481 42 N N 0.735 119.434 118.700 -0.003 0.000 2.658 42 N HA 0.092 4.832 4.740 0.000 0.000 0.238 42 N C -2.406 173.101 175.510 -0.004 0.000 1.495 42 N CA -0.523 52.525 53.050 -0.003 0.000 0.883 42 N CB 0.999 39.484 38.487 -0.003 0.000 1.463 42 N HN 0.198 nan 8.380 nan 0.000 0.531 43 P HA -0.258 nan 4.420 nan 0.000 0.232 43 P C 1.534 178.831 177.300 -0.006 0.000 1.150 43 P CA 1.956 65.053 63.100 -0.005 0.000 0.911 43 P CB 0.129 31.827 31.700 -0.004 0.000 0.776 44 G N -1.385 107.411 108.800 -0.007 0.000 2.462 44 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 44 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 44 G C 1.647 176.540 174.900 -0.011 0.000 1.121 44 G CA 0.741 45.836 45.100 -0.009 0.000 0.758 44 G HN 0.302 nan 8.290 nan 0.000 0.559 45 R N -0.649 119.845 120.500 -0.010 0.000 2.075 45 R HA 0.259 4.599 4.340 0.000 0.000 0.220 45 R C 2.464 178.757 176.300 -0.011 0.000 1.118 45 R CA 0.443 56.536 56.100 -0.011 0.000 0.986 45 R CB -0.368 29.926 30.300 -0.009 0.000 0.884 45 R HN 0.403 nan 8.270 nan 0.000 0.439 46 I N 1.720 122.285 120.570 -0.008 0.000 2.502 46 I HA -0.319 3.851 4.170 0.000 0.000 0.258 46 I C 2.234 178.345 176.117 -0.009 0.000 1.172 46 I CA 1.458 62.753 61.300 -0.008 0.000 1.430 46 I CB 0.027 38.023 38.000 -0.006 0.000 1.086 46 I HN 0.098 nan 8.210 nan 0.000 0.440 47 K N 0.290 120.684 120.400 -0.010 0.000 2.098 47 K HA -0.129 4.191 4.320 0.000 0.000 0.203 47 K C 1.930 178.520 176.600 -0.015 0.000 1.051 47 K CA 0.789 57.069 56.287 -0.012 0.000 0.957 47 K CB 0.026 32.519 32.500 -0.011 0.000 0.738 47 K HN 0.203 nan 8.250 nan 0.000 0.447 48 E N 1.335 121.524 120.200 -0.018 0.000 2.077 48 E HA -0.161 4.189 4.350 0.000 0.000 0.193 48 E C 2.100 178.686 176.600 -0.023 0.000 0.989 48 E CA 0.847 57.232 56.400 -0.025 0.000 0.800 48 E CB -0.239 29.444 29.700 -0.029 0.000 0.746 48 E HN 0.346 nan 8.360 nan 0.000 0.452 49 L N 0.519 121.732 121.223 -0.017 0.000 2.129 49 L HA -0.232 4.108 4.340 0.000 0.000 0.212 49 L C 2.600 179.462 176.870 -0.013 0.000 1.087 49 L CA 1.309 56.140 54.840 -0.014 0.000 0.757 49 L CB -0.225 41.828 42.059 -0.010 0.000 0.896 49 L HN 0.085 nan 8.230 nan 0.000 0.434 50 R N -0.338 120.154 120.500 -0.013 0.000 2.062 50 R HA -0.108 4.232 4.340 0.000 0.000 0.229 50 R C 2.296 178.588 176.300 -0.013 0.000 1.128 50 R CA 0.989 57.082 56.100 -0.011 0.000 0.960 50 R CB -0.170 30.124 30.300 -0.010 0.000 0.855 50 R HN 0.312 nan 8.270 nan 0.000 0.432 51 K N 0.611 121.001 120.400 -0.017 0.000 2.057 51 K HA -0.049 4.271 4.320 0.000 0.000 0.206 51 K C 2.204 178.791 176.600 -0.022 0.000 1.050 51 K CA 1.239 57.514 56.287 -0.020 0.000 0.935 51 K CB -0.131 32.354 32.500 -0.025 0.000 0.715 51 K HN 0.124 nan 8.250 nan 0.000 0.439 52 A N 1.715 124.521 122.820 -0.025 0.000 1.883 52 A HA -0.175 4.145 4.320 0.000 0.000 0.217 52 A C 2.108 179.683 177.584 -0.015 0.000 1.186 52 A CA 1.403 53.426 52.037 -0.024 0.000 0.624 52 A CB -0.660 18.325 19.000 -0.025 0.000 0.822 52 A HN 0.190 nan 8.150 nan 0.000 0.444 53 I N -0.376 120.187 120.570 -0.012 0.000 2.361 53 I HA -0.283 3.887 4.170 0.000 0.000 0.251 53 I C 2.921 179.034 176.117 -0.007 0.000 1.133 53 I CA 0.941 62.236 61.300 -0.008 0.000 1.413 53 I CB -0.359 37.637 38.000 -0.007 0.000 1.073 53 I HN 0.390 nan 8.210 nan 0.000 0.424 54 A N 1.153 123.968 122.820 -0.008 0.000 1.855 54 A HA -0.178 4.142 4.320 0.000 0.000 0.215 54 A C 2.409 179.990 177.584 -0.006 0.000 1.191 54 A CA 1.284 53.317 52.037 -0.007 0.000 0.613 54 A CB -0.554 18.441 19.000 -0.008 0.000 0.829 54 A HN 0.273 nan 8.150 nan 0.000 0.442 55 R N -0.310 120.185 120.500 -0.008 0.000 2.094 55 R HA -0.167 4.173 4.340 0.000 0.000 0.239 55 R C 2.063 178.361 176.300 -0.002 0.000 1.137 55 R CA 1.871 57.967 56.100 -0.006 0.000 0.943 55 R CB -0.772 29.522 30.300 -0.010 0.000 0.850 55 R HN 0.585 nan 8.270 nan 0.000 0.433 56 I N 1.094 121.663 120.570 -0.002 0.000 2.151 56 I HA -0.321 3.849 4.170 0.000 0.000 0.243 56 I C 2.379 178.497 176.117 0.000 0.000 1.080 56 I CA 1.564 62.864 61.300 0.000 0.000 1.339 56 I CB -0.374 37.626 38.000 -0.000 0.000 1.039 56 I HN 0.196 nan 8.210 nan 0.000 0.409 57 K N 0.243 120.642 120.400 -0.001 0.000 2.057 57 K HA -0.148 4.172 4.320 0.000 0.000 0.207 57 K C 2.129 178.729 176.600 0.000 0.000 1.049 57 K CA 1.931 58.218 56.287 -0.001 0.000 0.931 57 K CB -0.289 32.210 32.500 -0.001 0.000 0.714 57 K HN 0.348 nan 8.250 nan 0.000 0.440 58 T N 1.835 116.389 114.554 -0.000 0.000 2.708 58 T HA -0.106 4.244 4.350 0.000 0.000 0.266 58 T C 1.836 176.538 174.700 0.002 0.000 1.037 58 T CA 1.026 63.127 62.100 0.001 0.000 1.146 58 T CB -0.068 68.800 68.868 0.000 0.000 0.865 58 T HN 0.056 nan 8.240 nan 0.000 0.435 59 I N 1.665 122.237 120.570 0.003 0.000 2.202 59 I HA -0.124 4.046 4.170 0.000 0.000 0.242 59 I C 2.571 178.690 176.117 0.004 0.000 1.091 59 I CA 1.302 62.604 61.300 0.005 0.000 1.368 59 I CB -1.488 36.516 38.000 0.006 0.000 1.058 59 I HN 0.370 nan 8.210 nan 0.000 0.410 60 Q N 0.566 120.367 119.800 0.003 0.000 2.173 60 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 60 Q C 2.275 178.276 176.000 0.002 0.000 0.989 60 Q CA 1.784 57.588 55.803 0.003 0.000 0.872 60 Q CB -0.456 28.283 28.738 0.002 0.000 0.909 60 Q HN 0.658 nan 8.270 nan 0.000 0.420 61 G N 0.834 109.635 108.800 0.002 0.000 2.394 61 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 61 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 61 G C 1.097 175.999 174.900 0.002 0.000 1.165 61 G CA 0.435 45.536 45.100 0.002 0.000 0.784 61 G HN 0.312 nan 8.290 nan 0.000 0.535 62 E N 0.620 120.822 120.200 0.003 0.000 2.051 62 E HA -0.108 4.242 4.350 0.000 0.000 0.192 62 E C 2.354 178.956 176.600 0.003 0.000 0.991 62 E CA 1.003 57.404 56.400 0.003 0.000 0.799 62 E CB -0.065 29.637 29.700 0.004 0.000 0.748 62 E HN 0.340 nan 8.360 nan 0.000 0.449 63 E N -0.397 119.805 120.200 0.003 0.000 2.208 63 E HA -0.068 4.282 4.350 0.000 0.000 0.193 63 E C 1.380 177.981 176.600 0.002 0.000 0.988 63 E CA 0.924 57.326 56.400 0.003 0.000 0.828 63 E CB 0.211 29.913 29.700 0.004 0.000 0.763 63 E HN 0.437 nan 8.360 nan 0.000 0.478 64 G N 1.506 110.307 108.800 0.002 0.000 2.134 64 G HA2 -0.187 3.773 3.960 0.000 0.000 0.209 64 G HA3 -0.187 3.773 3.960 0.000 0.000 0.209 64 G C -0.426 174.475 174.900 0.002 0.000 0.993 64 G CA 0.079 45.180 45.100 0.002 0.000 0.669 64 G HN 0.311 nan 8.290 nan 0.000 0.519 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