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 3i56_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 0.000 174.670 174.700 -0.050 0.000 1.109 1 T CA 0.000 62.004 62.100 -0.160 0.000 1.349 1 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 2 V N 1.717 121.613 119.914 -0.029 0.000 3.174 2 V HA 0.509 4.629 4.120 0.000 0.000 0.254 2 V C 0.648 176.784 176.094 0.069 0.000 1.120 2 V CA 0.546 62.871 62.300 0.043 0.000 1.114 2 V CB 0.387 32.223 31.823 0.021 0.000 0.756 2 V HN 0.470 nan 8.190 nan 0.000 0.467 3 L N 0.075 121.286 121.223 -0.021 0.000 2.362 3 L HA 0.665 5.005 4.340 0.000 0.000 0.275 3 L C -0.771 176.020 176.870 -0.132 0.000 0.998 3 L CA -0.315 54.528 54.840 0.003 0.000 0.820 3 L CB 1.534 43.584 42.059 -0.016 0.000 1.270 3 L HN 0.207 nan 8.230 nan 0.000 0.415 4 H N 1.825 120.895 119.070 -0.000 0.000 2.710 4 H HA 0.465 5.021 4.556 -0.000 0.000 0.361 4 H C 0.967 176.295 175.328 -0.000 0.000 1.175 4 H CA -0.436 55.612 56.048 -0.000 0.000 1.206 4 H CB 1.658 31.420 29.762 -0.000 0.000 1.750 4 H HN 0.366 nan 8.280 nan 0.000 0.553 5 V N 0.379 120.363 119.914 0.116 0.000 2.407 5 V HA -0.254 3.866 4.120 0.000 0.000 0.248 5 V C 1.875 178.004 176.094 0.059 0.000 1.055 5 V CA 1.770 64.107 62.300 0.062 0.000 1.049 5 V CB -0.534 31.317 31.823 0.045 0.000 0.662 5 V HN 0.707 nan 8.190 nan 0.000 0.455 6 Q N 0.180 120.024 119.800 0.072 0.000 2.046 6 Q HA -0.219 4.121 4.340 0.000 0.000 0.200 6 Q C 2.329 178.351 176.000 0.037 0.000 0.975 6 Q CA 1.805 57.633 55.803 0.041 0.000 0.836 6 Q CB -0.244 28.509 28.738 0.025 0.000 0.896 6 Q HN 0.718 nan 8.270 nan 0.000 0.428 7 E N 0.357 120.589 120.200 0.054 0.000 2.267 7 E HA -0.170 4.180 4.350 0.000 0.000 0.197 7 E C 1.770 178.390 176.600 0.034 0.000 0.998 7 E CA 0.820 57.246 56.400 0.043 0.000 0.830 7 E CB -0.061 29.678 29.700 0.065 0.000 0.751 7 E HN 0.420 nan 8.360 nan 0.000 0.491 8 I N 0.213 120.804 120.570 0.035 0.000 2.703 8 I HA -0.110 4.060 4.170 0.000 0.000 0.259 8 I C 2.276 178.403 176.117 0.017 0.000 1.151 8 I CA 0.515 61.829 61.300 0.022 0.000 1.470 8 I CB -0.046 37.965 38.000 0.019 0.000 1.112 8 I HN -0.051 nan 8.210 nan 0.000 0.437 9 R N 0.654 121.164 120.500 0.018 0.000 2.193 9 R HA -0.072 4.268 4.340 0.000 0.000 0.213 9 R C 1.353 177.659 176.300 0.011 0.000 1.055 9 R CA 0.845 56.953 56.100 0.013 0.000 0.995 9 R CB -0.130 30.178 30.300 0.013 0.000 0.893 9 R HN 0.300 nan 8.270 nan 0.000 0.459 10 D N 0.497 120.904 120.400 0.012 0.000 2.183 10 D HA -0.036 4.604 4.640 0.000 0.000 0.203 10 D C 0.834 177.138 176.300 0.008 0.000 0.969 10 D CA 0.859 54.864 54.000 0.009 0.000 0.842 10 D CB 0.106 40.911 40.800 0.009 0.000 0.957 10 D HN 0.109 nan 8.370 nan 0.000 0.484 11 M N 0.225 119.831 119.600 0.010 0.000 2.250 11 M HA 0.017 4.497 4.480 0.000 0.000 0.325 11 M C 0.839 177.143 176.300 0.006 0.000 1.084 11 M CA 0.515 55.819 55.300 0.008 0.000 1.161 11 M CB 0.782 33.388 32.600 0.009 0.000 1.481 11 M HN -0.196 nan 8.290 nan 0.000 0.449 12 T N 1.272 115.829 114.554 0.005 0.000 2.918 12 T HA 0.245 4.595 4.350 0.000 0.000 0.283 12 T C -1.834 172.868 174.700 0.004 0.000 1.001 12 T CA -1.893 60.209 62.100 0.004 0.000 1.041 12 T CB 1.047 69.917 68.868 0.003 0.000 1.028 12 T HN 0.384 nan 8.240 nan 0.000 0.511 13 P HA -0.054 nan 4.420 nan 0.000 0.219 13 P C 0.690 177.992 177.300 0.003 0.000 1.144 13 P CA 0.841 63.943 63.100 0.003 0.000 0.806 13 P CB 0.120 31.821 31.700 0.002 0.000 0.771 14 A N -1.003 121.818 122.820 0.003 0.000 2.030 14 A HA -0.053 4.267 4.320 0.000 0.000 0.215 14 A C 2.051 179.637 177.584 0.003 0.000 1.164 14 A CA 0.862 52.900 52.037 0.002 0.000 0.697 14 A CB -0.582 18.419 19.000 0.002 0.000 0.827 14 A HN 0.115 nan 8.150 nan 0.000 0.457 15 E N -0.307 119.895 120.200 0.004 0.000 2.158 15 E HA -0.058 4.292 4.350 0.000 0.000 0.191 15 E C 2.203 178.806 176.600 0.005 0.000 0.982 15 E CA 0.479 56.881 56.400 0.004 0.000 0.823 15 E CB -0.023 29.680 29.700 0.005 0.000 0.766 15 E HN 0.481 nan 8.360 nan 0.000 0.468 16 R N 0.652 121.155 120.500 0.005 0.000 2.073 16 R HA -0.063 4.277 4.340 0.000 0.000 0.229 16 R C 2.055 178.356 176.300 0.003 0.000 1.120 16 R CA 0.806 56.908 56.100 0.004 0.000 0.967 16 R CB -0.003 30.300 30.300 0.004 0.000 0.862 16 R HN 0.108 nan 8.270 nan 0.000 0.436 17 E N 0.403 120.605 120.200 0.003 0.000 2.204 17 E HA -0.106 4.244 4.350 0.000 0.000 0.194 17 E C 1.756 178.357 176.600 0.002 0.000 0.989 17 E CA 1.027 57.428 56.400 0.002 0.000 0.824 17 E CB 0.120 29.821 29.700 0.002 0.000 0.756 17 E HN 0.312 nan 8.360 nan 0.000 0.477 18 A N 0.761 123.582 122.820 0.002 0.000 2.021 18 A HA -0.101 4.219 4.320 0.000 0.000 0.216 18 A C 1.983 179.569 177.584 0.003 0.000 1.163 18 A CA 1.054 53.093 52.037 0.002 0.000 0.676 18 A CB -0.044 18.957 19.000 0.003 0.000 0.818 18 A HN 0.034 nan 8.150 nan 0.000 0.453 19 E N -0.541 119.661 120.200 0.003 0.000 2.230 19 E HA -0.025 4.325 4.350 0.000 0.000 0.192 19 E C 1.668 178.269 176.600 0.002 0.000 0.987 19 E CA 0.461 56.863 56.400 0.003 0.000 0.841 19 E CB -0.219 29.483 29.700 0.005 0.000 0.783 19 E HN 0.388 nan 8.360 nan 0.000 0.481 20 L N 0.722 121.946 121.223 0.001 0.000 2.044 20 L HA -0.077 4.263 4.340 0.000 0.000 0.205 20 L C 1.479 178.349 176.870 -0.000 0.000 1.075 20 L CA 1.873 56.713 54.840 0.000 0.000 0.747 20 L CB -0.373 41.686 42.059 0.000 0.000 0.903 20 L HN 0.072 nan 8.230 nan 0.000 0.435 21 D N -0.588 119.812 120.400 0.000 0.000 2.264 21 D HA -0.155 4.485 4.640 0.000 0.000 0.208 21 D C 1.434 177.734 176.300 0.000 0.000 0.966 21 D CA 0.905 54.905 54.000 0.000 0.000 0.864 21 D CB 0.132 40.932 40.800 0.001 0.000 0.933 21 D HN 0.455 nan 8.370 nan 0.000 0.499 22 D N 0.081 120.482 120.400 0.001 0.000 2.162 22 D HA 0.009 4.649 4.640 0.000 0.000 0.205 22 D C 2.340 178.640 176.300 0.000 0.000 0.964 22 D CA 0.259 54.260 54.000 0.001 0.000 0.847 22 D CB 0.165 40.966 40.800 0.002 0.000 0.988 22 D HN 0.229 nan 8.370 nan 0.000 0.480 23 L N 0.545 121.768 121.223 -0.001 0.000 2.240 23 L HA -0.028 4.312 4.340 0.000 0.000 0.211 23 L C 2.329 179.197 176.870 -0.002 0.000 1.106 23 L CA 0.679 55.517 54.840 -0.002 0.000 0.793 23 L CB -0.092 41.965 42.059 -0.003 0.000 0.927 23 L HN -0.095 nan 8.230 nan 0.000 0.446 24 K N -0.395 120.004 120.400 -0.002 0.000 2.148 24 K HA -0.086 4.234 4.320 0.000 0.000 0.204 24 K C 1.978 178.577 176.600 -0.002 0.000 1.050 24 K CA 1.442 57.727 56.287 -0.002 0.000 0.942 24 K CB 0.017 32.516 32.500 -0.002 0.000 0.724 24 K HN 0.248 nan 8.250 nan 0.000 0.446 25 T N 0.567 115.120 114.554 -0.001 0.000 2.942 25 T HA -0.080 4.270 4.350 0.000 0.000 0.265 25 T C 1.584 176.284 174.700 -0.001 0.000 1.062 25 T CA 0.780 62.879 62.100 -0.001 0.000 1.139 25 T CB 0.087 68.955 68.868 -0.000 0.000 0.883 25 T HN 0.294 nan 8.240 nan 0.000 0.468 26 E N 0.407 120.606 120.200 -0.001 0.000 2.152 26 E HA -0.063 4.287 4.350 0.000 0.000 0.192 26 E C 2.038 178.636 176.600 -0.002 0.000 0.983 26 E CA 0.535 56.934 56.400 -0.001 0.000 0.818 26 E CB -0.031 29.668 29.700 -0.001 0.000 0.758 26 E HN 0.238 nan 8.360 nan 0.000 0.467 27 L N 0.747 121.969 121.223 -0.003 0.000 2.072 27 L HA -0.097 4.243 4.340 0.000 0.000 0.205 27 L C 2.217 179.085 176.870 -0.003 0.000 1.079 27 L CA 1.189 56.027 54.840 -0.003 0.000 0.752 27 L CB -0.483 41.574 42.059 -0.004 0.000 0.906 27 L HN 0.179 nan 8.230 nan 0.000 0.436 28 L N -0.118 121.104 121.223 -0.002 0.000 2.046 28 L HA -0.174 4.166 4.340 0.000 0.000 0.208 28 L C 2.069 178.938 176.870 -0.001 0.000 1.077 28 L CA 1.611 56.450 54.840 -0.002 0.000 0.747 28 L CB -0.709 41.350 42.059 -0.001 0.000 0.896 28 L HN 0.362 nan 8.230 nan 0.000 0.432 29 N N -0.458 118.242 118.700 -0.001 0.000 2.459 29 N HA -0.020 4.720 4.740 0.000 0.000 0.181 29 N C 1.652 177.162 175.510 -0.001 0.000 1.046 29 N CA 1.070 54.120 53.050 -0.001 0.000 0.904 29 N CB -0.115 38.371 38.487 -0.001 0.000 0.964 29 N HN 0.493 nan 8.380 nan 0.000 0.444 30 A N 1.057 123.876 122.820 -0.002 0.000 1.903 30 A HA 0.062 4.382 4.320 0.000 0.000 0.213 30 A C 2.166 179.749 177.584 -0.002 0.000 1.185 30 A CA 0.484 52.520 52.037 -0.002 0.000 0.628 30 A CB -0.164 18.835 19.000 -0.002 0.000 0.830 30 A HN 0.098 nan 8.150 nan 0.000 0.446 31 R N -0.279 120.220 120.500 -0.002 0.000 2.189 31 R HA -0.023 4.317 4.340 0.000 0.000 0.223 31 R C 2.177 178.476 176.300 -0.002 0.000 1.092 31 R CA 0.924 57.023 56.100 -0.002 0.000 0.989 31 R CB -0.269 30.030 30.300 -0.002 0.000 0.876 31 R HN 0.520 nan 8.270 nan 0.000 0.457 32 A N 0.263 123.082 122.820 -0.001 0.000 1.930 32 A HA -0.030 4.290 4.320 0.000 0.000 0.215 32 A C 2.162 179.746 177.584 -0.001 0.000 1.176 32 A CA 0.730 52.767 52.037 -0.001 0.000 0.632 32 A CB -0.048 18.951 19.000 -0.001 0.000 0.819 32 A HN 0.095 nan 8.150 nan 0.000 0.445 33 V N -0.044 119.869 119.914 -0.001 0.000 2.667 33 V HA -0.219 3.901 4.120 0.000 0.000 0.252 33 V C 2.536 178.629 176.094 -0.001 0.000 1.065 33 V CA 2.005 64.305 62.300 -0.001 0.000 1.083 33 V CB -0.608 31.215 31.823 -0.001 0.000 0.692 33 V HN 0.724 nan 8.190 nan 0.000 0.468 34 Q N -0.203 119.596 119.800 -0.001 0.000 2.245 34 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 34 Q C 2.211 178.211 176.000 -0.001 0.000 0.955 34 Q CA 1.229 57.031 55.803 -0.001 0.000 0.870 34 Q CB -0.105 28.632 28.738 -0.002 0.000 0.945 34 Q HN 0.639 nan 8.270 nan 0.000 0.461 35 A N 0.194 123.013 122.820 -0.001 0.000 2.014 35 A HA 0.047 4.367 4.320 0.000 0.000 0.218 35 A C 1.997 179.580 177.584 -0.001 0.000 1.163 35 A CA 1.254 53.290 52.037 -0.001 0.000 0.652 35 A CB -0.350 18.650 19.000 -0.001 0.000 0.808 35 A HN 0.433 nan 8.150 nan 0.000 0.449 36 A N -1.669 121.151 122.820 -0.001 0.000 2.218 36 A HA 0.424 4.744 4.320 0.000 0.000 0.209 36 A C 1.722 179.306 177.584 -0.001 0.000 1.168 36 A CA 1.077 53.114 52.037 -0.001 0.000 0.804 36 A CB -0.844 18.156 19.000 -0.001 0.000 0.834 36 A HN 1.790 nan 8.150 nan 0.000 0.482 37 G N -0.933 107.867 108.800 -0.001 0.000 2.198 37 G HA2 -0.064 3.896 3.960 0.000 0.000 0.260 37 G HA3 -0.064 3.896 3.960 0.000 0.000 0.260 37 G C 0.638 175.538 174.900 -0.001 0.000 1.025 37 G CA 0.301 45.401 45.100 -0.001 0.000 0.769 37 G HN 1.372 nan 8.290 nan 0.000 0.507 38 G N -0.880 107.920 108.800 -0.001 0.000 2.378 38 G HA2 0.628 4.588 3.960 0.000 0.000 0.255 38 G HA3 0.628 4.588 3.960 0.000 0.000 0.255 38 G C 1.099 175.998 174.900 -0.001 0.000 1.270 38 G CA 0.502 45.602 45.100 -0.001 0.000 0.876 38 G HN 1.303 nan 8.290 nan 0.000 0.521 39 A N 4.100 126.920 122.820 -0.001 0.000 2.016 39 A HA 0.148 4.468 4.320 0.000 0.000 0.217 39 A C -0.094 177.490 177.584 -0.000 0.000 1.162 39 A CA 0.567 52.604 52.037 -0.000 0.000 0.662 39 A CB -0.591 18.409 19.000 -0.000 0.000 0.812 39 A HN 0.565 nan 8.150 nan 0.000 0.450 40 P HA 0.143 nan 4.420 nan 0.000 0.235 40 P C -0.482 176.818 177.300 -0.000 0.000 1.720 40 P CA 0.285 63.385 63.100 -0.000 0.000 1.003 40 P CB -0.308 31.392 31.700 -0.000 0.000 1.968 41 E N 0.949 121.148 120.200 -0.001 0.000 2.446 41 E HA 0.416 4.766 4.350 0.000 0.000 0.251 41 E C 0.256 176.855 176.600 -0.001 0.000 1.087 41 E CA -0.908 55.492 56.400 -0.001 0.000 0.937 41 E CB 0.881 30.580 29.700 -0.001 0.000 1.254 41 E HN 0.105 nan 8.360 nan 0.000 0.479 42 N N 0.553 119.253 118.700 -0.001 0.000 2.946 42 N HA 0.117 4.857 4.740 0.000 0.000 0.213 42 N C -2.435 173.073 175.510 -0.003 0.000 1.440 42 N CA -0.609 52.440 53.050 -0.002 0.000 0.745 42 N CB 1.383 39.869 38.487 -0.001 0.000 1.471 42 N HN 0.168 nan 8.380 nan 0.000 0.569 43 P HA -0.107 nan 4.420 nan 0.000 0.219 43 P C 1.337 178.634 177.300 -0.005 0.000 1.144 43 P CA 1.086 64.184 63.100 -0.003 0.000 0.806 43 P CB 0.277 31.976 31.700 -0.003 0.000 0.771 44 G N -1.073 107.724 108.800 -0.005 0.000 2.551 44 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 44 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 44 G C 1.674 176.569 174.900 -0.009 0.000 1.137 44 G CA 0.056 45.152 45.100 -0.007 0.000 0.798 44 G HN 0.214 nan 8.290 nan 0.000 0.536 45 R N -0.155 120.341 120.500 -0.007 0.000 2.075 45 R HA 0.198 4.538 4.340 0.000 0.000 0.226 45 R C 2.299 178.594 176.300 -0.009 0.000 1.114 45 R CA 0.649 56.744 56.100 -0.008 0.000 0.972 45 R CB -0.264 30.033 30.300 -0.005 0.000 0.869 45 R HN 0.378 nan 8.270 nan 0.000 0.437 46 I N 1.051 121.617 120.570 -0.007 0.000 2.614 46 I HA -0.253 3.917 4.170 0.000 0.000 0.258 46 I C 2.187 178.299 176.117 -0.008 0.000 1.189 46 I CA 1.256 62.552 61.300 -0.007 0.000 1.462 46 I CB 0.007 38.004 38.000 -0.005 0.000 1.092 46 I HN 0.156 nan 8.210 nan 0.000 0.442 47 K N 0.393 120.787 120.400 -0.009 0.000 2.044 47 K HA -0.136 4.184 4.320 0.000 0.000 0.204 47 K C 1.867 178.458 176.600 -0.015 0.000 1.049 47 K CA 0.973 57.254 56.287 -0.011 0.000 0.945 47 K CB 0.059 32.553 32.500 -0.011 0.000 0.724 47 K HN 0.209 nan 8.250 nan 0.000 0.440 48 E N 1.028 121.217 120.200 -0.017 0.000 2.204 48 E HA -0.136 4.214 4.350 0.000 0.000 0.194 48 E C 2.055 178.642 176.600 -0.022 0.000 0.989 48 E CA 0.654 57.040 56.400 -0.024 0.000 0.824 48 E CB -0.040 29.643 29.700 -0.028 0.000 0.756 48 E HN 0.351 nan 8.360 nan 0.000 0.477 49 L N 0.317 121.531 121.223 -0.016 0.000 2.141 49 L HA -0.139 4.201 4.340 0.000 0.000 0.209 49 L C 2.545 179.407 176.870 -0.012 0.000 1.094 49 L CA 1.054 55.886 54.840 -0.013 0.000 0.763 49 L CB -0.109 41.945 42.059 -0.009 0.000 0.908 49 L HN 0.017 nan 8.230 nan 0.000 0.437 50 R N -0.503 119.989 120.500 -0.012 0.000 2.093 50 R HA -0.077 4.263 4.340 0.000 0.000 0.224 50 R C 2.224 178.516 176.300 -0.013 0.000 1.101 50 R CA 0.786 56.879 56.100 -0.011 0.000 0.979 50 R CB -0.064 30.230 30.300 -0.009 0.000 0.877 50 R HN 0.272 nan 8.270 nan 0.000 0.441 51 K N 0.396 120.786 120.400 -0.017 0.000 2.103 51 K HA -0.003 4.317 4.320 0.000 0.000 0.204 51 K C 2.076 178.662 176.600 -0.024 0.000 1.052 51 K CA 1.144 57.418 56.287 -0.021 0.000 0.945 51 K CB 0.015 32.498 32.500 -0.027 0.000 0.722 51 K HN 0.105 nan 8.250 nan 0.000 0.443 52 A N 1.340 124.145 122.820 -0.025 0.000 1.929 52 A HA -0.090 4.230 4.320 0.000 0.000 0.216 52 A C 2.035 179.610 177.584 -0.016 0.000 1.176 52 A CA 1.028 53.050 52.037 -0.025 0.000 0.628 52 A CB -0.422 18.563 19.000 -0.026 0.000 0.816 52 A HN 0.149 nan 8.150 nan 0.000 0.444 53 I N -0.331 120.232 120.570 -0.012 0.000 2.315 53 I HA -0.255 3.915 4.170 0.000 0.000 0.248 53 I C 2.916 179.029 176.117 -0.008 0.000 1.117 53 I CA 0.908 62.203 61.300 -0.008 0.000 1.404 53 I CB -0.213 37.782 38.000 -0.007 0.000 1.071 53 I HN 0.373 nan 8.210 nan 0.000 0.419 54 A N 0.843 123.658 122.820 -0.009 0.000 1.898 54 A HA -0.187 4.133 4.320 0.000 0.000 0.216 54 A C 2.379 179.958 177.584 -0.008 0.000 1.181 54 A CA 1.324 53.356 52.037 -0.008 0.000 0.620 54 A CB -0.504 18.491 19.000 -0.010 0.000 0.819 54 A HN 0.290 nan 8.150 nan 0.000 0.442 55 R N -0.523 119.971 120.500 -0.011 0.000 2.081 55 R HA -0.066 4.274 4.340 0.000 0.000 0.235 55 R C 1.988 178.286 176.300 -0.004 0.000 1.131 55 R CA 1.619 57.714 56.100 -0.009 0.000 0.960 55 R CB -0.517 29.774 30.300 -0.015 0.000 0.856 55 R HN 0.590 nan 8.270 nan 0.000 0.436 56 I N 0.895 121.462 120.570 -0.004 0.000 2.252 56 I HA -0.271 3.899 4.170 0.000 0.000 0.245 56 I C 2.125 178.241 176.117 -0.000 0.000 1.102 56 I CA 1.429 62.728 61.300 -0.001 0.000 1.385 56 I CB -0.224 37.775 38.000 -0.001 0.000 1.064 56 I HN 0.099 nan 8.210 nan 0.000 0.414 57 K N 0.205 120.603 120.400 -0.002 0.000 2.148 57 K HA -0.106 4.214 4.320 0.000 0.000 0.204 57 K C 2.068 178.668 176.600 -0.001 0.000 1.050 57 K CA 1.666 57.952 56.287 -0.001 0.000 0.942 57 K CB -0.205 32.294 32.500 -0.002 0.000 0.724 57 K HN 0.327 nan 8.250 nan 0.000 0.446 58 T N 1.507 116.060 114.554 -0.001 0.000 2.812 58 T HA -0.036 4.314 4.350 0.000 0.000 0.264 58 T C 1.743 176.443 174.700 0.001 0.000 1.042 58 T CA 0.751 62.851 62.100 -0.001 0.000 1.140 58 T CB 0.020 68.887 68.868 -0.001 0.000 0.870 58 T HN 0.042 nan 8.240 nan 0.000 0.445 59 I N 1.611 122.182 120.570 0.002 0.000 2.439 59 I HA -0.053 4.117 4.170 0.000 0.000 0.251 59 I C 2.443 178.562 176.117 0.003 0.000 1.139 59 I CA 1.135 62.437 61.300 0.003 0.000 1.438 59 I CB -1.256 36.747 38.000 0.005 0.000 1.085 59 I HN 0.348 nan 8.210 nan 0.000 0.427 60 Q N 0.454 120.256 119.800 0.002 0.000 2.170 60 Q HA -0.125 4.215 4.340 0.000 0.000 0.203 60 Q C 2.282 178.283 176.000 0.002 0.000 0.976 60 Q CA 1.522 57.326 55.803 0.002 0.000 0.858 60 Q CB -0.279 28.459 28.738 0.001 0.000 0.907 60 Q HN 0.609 nan 8.270 nan 0.000 0.433 61 G N 0.684 109.485 108.800 0.001 0.000 2.396 61 G HA2 -0.216 3.744 3.960 0.000 0.000 0.214 61 G HA3 -0.216 3.744 3.960 0.000 0.000 0.214 61 G C 1.066 175.967 174.900 0.002 0.000 1.166 61 G CA 0.337 45.437 45.100 0.001 0.000 0.793 61 G HN 0.273 nan 8.290 nan 0.000 0.533 62 E N 0.368 120.569 120.200 0.002 0.000 2.110 62 E HA -0.091 4.259 4.350 0.000 0.000 0.193 62 E C 2.218 178.820 176.600 0.003 0.000 0.988 62 E CA 0.941 57.342 56.400 0.002 0.000 0.804 62 E CB 0.071 29.773 29.700 0.003 0.000 0.745 62 E HN 0.306 nan 8.360 nan 0.000 0.458 63 E N -0.500 119.702 120.200 0.003 0.000 2.481 63 E HA 0.037 4.387 4.350 0.000 0.000 0.195 63 E C 0.697 177.298 176.600 0.002 0.000 1.047 63 E CA 0.601 57.002 56.400 0.003 0.000 0.867 63 E CB 0.584 30.286 29.700 0.003 0.000 0.858 63 E HN 0.300 nan 8.360 nan 0.000 0.513 64 G N 2.686 111.487 108.800 0.002 0.000 2.470 64 G HA2 -0.206 3.754 3.960 0.000 0.000 0.286 64 G HA3 -0.206 3.754 3.960 0.000 0.000 0.286 64 G C -0.693 174.208 174.900 0.002 0.000 1.115 64 G CA 0.288 45.389 45.100 0.002 0.000 1.122 64 G HN 0.279 nan 8.290 nan 0.000 0.522 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 0.001 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000