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 1vq7_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 0.000 174.506 174.700 -0.323 0.000 1.109 1 T CA 0.000 61.926 62.100 -0.289 0.000 1.349 1 T CB 0.000 68.800 68.868 -0.113 0.000 0.612 2 V N 1.821 121.674 119.914 -0.100 0.000 2.428 2 V HA -0.006 4.114 4.120 0.000 0.000 0.255 2 V C 1.368 177.476 176.094 0.022 0.000 1.080 2 V CA 2.111 64.411 62.300 -0.000 0.000 1.083 2 V CB -0.788 31.037 31.823 0.004 0.000 0.665 2 V HN 0.561 nan 8.190 nan 0.000 0.461 3 L N 0.223 121.404 121.223 -0.070 0.000 2.324 3 L HA 0.541 4.881 4.340 0.000 0.000 0.274 3 L C -0.267 176.554 176.870 -0.082 0.000 1.012 3 L CA -0.591 54.242 54.840 -0.010 0.000 0.859 3 L CB 0.573 42.626 42.059 -0.010 0.000 1.224 3 L HN 0.228 nan 8.230 nan 0.000 0.429 4 H N 2.051 121.121 119.070 -0.000 0.000 2.509 4 H HA 0.326 4.882 4.556 -0.000 0.000 0.359 4 H C 1.250 176.578 175.328 -0.000 0.000 1.253 4 H CA -0.238 55.810 56.048 -0.000 0.000 1.373 4 H CB 0.913 30.675 29.762 -0.000 0.000 1.555 4 H HN 0.363 nan 8.280 nan 0.000 0.586 5 V N 0.311 120.303 119.914 0.130 0.000 2.427 5 V HA -0.226 3.894 4.120 0.000 0.000 0.248 5 V C 2.078 178.208 176.094 0.060 0.000 1.051 5 V CA 1.675 64.016 62.300 0.068 0.000 1.048 5 V CB -0.538 31.314 31.823 0.050 0.000 0.666 5 V HN 0.676 nan 8.190 nan 0.000 0.456 6 Q N 0.067 119.908 119.800 0.069 0.000 2.050 6 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 6 Q C 2.337 178.356 176.000 0.033 0.000 0.980 6 Q CA 1.942 57.767 55.803 0.036 0.000 0.840 6 Q CB -0.229 28.518 28.738 0.016 0.000 0.898 6 Q HN 0.723 nan 8.270 nan 0.000 0.424 7 E N 0.456 120.684 120.200 0.047 0.000 2.118 7 E HA -0.196 4.154 4.350 0.000 0.000 0.195 7 E C 1.946 178.566 176.600 0.032 0.000 0.992 7 E CA 0.985 57.408 56.400 0.039 0.000 0.804 7 E CB -0.173 29.564 29.700 0.061 0.000 0.741 7 E HN 0.413 nan 8.360 nan 0.000 0.458 8 I N 0.455 121.047 120.570 0.037 0.000 2.353 8 I HA -0.185 3.985 4.170 0.000 0.000 0.248 8 I C 2.420 178.548 176.117 0.018 0.000 1.119 8 I CA 0.855 62.170 61.300 0.024 0.000 1.417 8 I CB -0.123 37.891 38.000 0.022 0.000 1.078 8 I HN -0.030 nan 8.210 nan 0.000 0.421 9 R N 0.530 121.041 120.500 0.019 0.000 2.193 9 R HA -0.092 4.248 4.340 0.000 0.000 0.213 9 R C 1.455 177.761 176.300 0.011 0.000 1.055 9 R CA 0.860 56.968 56.100 0.014 0.000 0.995 9 R CB -0.036 30.272 30.300 0.014 0.000 0.893 9 R HN 0.322 nan 8.270 nan 0.000 0.459 10 D N 0.045 120.452 120.400 0.011 0.000 2.289 10 D HA -0.022 4.618 4.640 0.000 0.000 0.207 10 D C 0.721 177.025 176.300 0.007 0.000 0.966 10 D CA 0.656 54.660 54.000 0.008 0.000 0.868 10 D CB 0.194 40.998 40.800 0.007 0.000 0.943 10 D HN 0.178 nan 8.370 nan 0.000 0.514 11 M N 0.104 119.710 119.600 0.009 0.000 2.167 11 M HA 0.021 4.502 4.480 0.000 0.000 0.300 11 M C 0.944 177.247 176.300 0.006 0.000 1.171 11 M CA 0.527 55.832 55.300 0.008 0.000 1.171 11 M CB 0.642 33.247 32.600 0.009 0.000 1.396 11 M HN -0.240 nan 8.290 nan 0.000 0.466 12 T N -0.021 114.536 114.554 0.005 0.000 2.934 12 T HA 0.268 4.618 4.350 0.000 0.000 0.283 12 T C -1.905 172.797 174.700 0.004 0.000 1.005 12 T CA -2.059 60.043 62.100 0.004 0.000 1.041 12 T CB 1.073 69.943 68.868 0.003 0.000 1.042 12 T HN 0.345 nan 8.240 nan 0.000 0.505 13 P HA -0.095 nan 4.420 nan 0.000 0.217 13 P C 0.908 178.210 177.300 0.003 0.000 1.148 13 P CA 1.212 64.313 63.100 0.003 0.000 0.834 13 P CB 0.068 31.770 31.700 0.003 0.000 0.783 14 A N -0.585 122.237 122.820 0.003 0.000 1.970 14 A HA -0.132 4.188 4.320 0.000 0.000 0.216 14 A C 2.012 179.598 177.584 0.003 0.000 1.170 14 A CA 1.119 53.157 52.037 0.003 0.000 0.645 14 A CB -0.798 18.204 19.000 0.002 0.000 0.816 14 A HN 0.181 nan 8.150 nan 0.000 0.447 15 E N -0.312 119.890 120.200 0.004 0.000 2.274 15 E HA -0.091 4.259 4.350 0.000 0.000 0.194 15 E C 2.166 178.769 176.600 0.005 0.000 0.996 15 E CA 0.464 56.866 56.400 0.004 0.000 0.840 15 E CB -0.060 29.643 29.700 0.005 0.000 0.772 15 E HN 0.511 nan 8.360 nan 0.000 0.491 16 R N 0.979 121.482 120.500 0.005 0.000 2.057 16 R HA -0.070 4.270 4.340 0.000 0.000 0.229 16 R C 2.136 178.438 176.300 0.003 0.000 1.136 16 R CA 1.004 57.107 56.100 0.005 0.000 0.952 16 R CB -0.196 30.106 30.300 0.004 0.000 0.848 16 R HN 0.190 nan 8.270 nan 0.000 0.430 17 E N 0.709 120.910 120.200 0.003 0.000 2.118 17 E HA -0.193 4.157 4.350 0.000 0.000 0.195 17 E C 1.997 178.598 176.600 0.002 0.000 0.992 17 E CA 1.242 57.643 56.400 0.002 0.000 0.804 17 E CB -0.069 29.633 29.700 0.002 0.000 0.741 17 E HN 0.346 nan 8.360 nan 0.000 0.458 18 A N 1.306 124.128 122.820 0.002 0.000 1.873 18 A HA -0.215 4.105 4.320 0.000 0.000 0.215 18 A C 2.076 179.661 177.584 0.003 0.000 1.186 18 A CA 1.619 53.658 52.037 0.002 0.000 0.616 18 A CB -0.399 18.603 19.000 0.003 0.000 0.823 18 A HN 0.139 nan 8.150 nan 0.000 0.442 19 E N -0.247 119.955 120.200 0.003 0.000 2.160 19 E HA -0.174 4.176 4.350 0.000 0.000 0.195 19 E C 1.710 178.311 176.600 0.002 0.000 0.991 19 E CA 1.201 57.603 56.400 0.004 0.000 0.810 19 E CB -0.391 29.312 29.700 0.006 0.000 0.742 19 E HN 0.396 nan 8.360 nan 0.000 0.466 20 L N 0.948 122.172 121.223 0.002 0.000 1.961 20 L HA -0.154 4.186 4.340 0.000 0.000 0.210 20 L C 1.779 178.649 176.870 0.000 0.000 1.072 20 L CA 2.261 57.101 54.840 0.001 0.000 0.749 20 L CB -0.973 41.086 42.059 0.001 0.000 0.889 20 L HN 0.129 nan 8.230 nan 0.000 0.432 21 D N -0.287 120.113 120.400 0.001 0.000 2.133 21 D HA -0.218 4.422 4.640 0.000 0.000 0.195 21 D C 1.737 178.038 176.300 0.000 0.000 0.997 21 D CA 1.638 55.638 54.000 0.000 0.000 0.840 21 D CB -0.062 40.738 40.800 0.001 0.000 0.947 21 D HN 0.465 nan 8.370 nan 0.000 0.452 22 D N 0.511 120.912 120.400 0.001 0.000 2.092 22 D HA -0.125 4.515 4.640 0.000 0.000 0.193 22 D C 2.466 178.766 176.300 -0.000 0.000 0.994 22 D CA 0.468 54.469 54.000 0.001 0.000 0.828 22 D CB -0.417 40.384 40.800 0.002 0.000 0.963 22 D HN 0.258 nan 8.370 nan 0.000 0.450 23 L N 0.707 121.930 121.223 -0.001 0.000 1.989 23 L HA -0.200 4.140 4.340 0.000 0.000 0.211 23 L C 2.516 179.384 176.870 -0.002 0.000 1.071 23 L CA 1.295 56.133 54.840 -0.002 0.000 0.749 23 L CB -0.401 41.656 42.059 -0.003 0.000 0.890 23 L HN 0.005 nan 8.230 nan 0.000 0.431 24 K N -0.555 119.844 120.400 -0.002 0.000 2.044 24 K HA -0.197 4.123 4.320 0.000 0.000 0.210 24 K C 2.077 178.676 176.600 -0.002 0.000 1.049 24 K CA 2.094 58.379 56.287 -0.002 0.000 0.927 24 K CB -0.356 32.143 32.500 -0.002 0.000 0.713 24 K HN 0.315 nan 8.250 nan 0.000 0.443 25 T N 0.765 115.319 114.554 -0.001 0.000 2.708 25 T HA -0.179 4.171 4.350 0.000 0.000 0.266 25 T C 1.738 176.437 174.700 -0.001 0.000 1.037 25 T CA 1.374 63.474 62.100 -0.001 0.000 1.146 25 T CB -0.151 68.717 68.868 -0.000 0.000 0.865 25 T HN 0.363 nan 8.240 nan 0.000 0.435 26 E N 0.214 120.413 120.200 -0.001 0.000 2.097 26 E HA -0.171 4.179 4.350 0.000 0.000 0.196 26 E C 2.131 178.730 176.600 -0.002 0.000 1.000 26 E CA 0.978 57.377 56.400 -0.002 0.000 0.804 26 E CB -0.166 29.532 29.700 -0.002 0.000 0.740 26 E HN 0.243 nan 8.360 nan 0.000 0.454 27 L N 0.658 121.880 121.223 -0.003 0.000 1.994 27 L HA -0.146 4.194 4.340 0.000 0.000 0.208 27 L C 2.324 179.193 176.870 -0.003 0.000 1.071 27 L CA 1.440 56.278 54.840 -0.003 0.000 0.745 27 L CB -0.748 41.309 42.059 -0.004 0.000 0.892 27 L HN 0.259 nan 8.230 nan 0.000 0.431 28 L N 0.164 121.386 121.223 -0.002 0.000 2.043 28 L HA -0.257 4.083 4.340 0.000 0.000 0.212 28 L C 2.220 179.089 176.870 -0.002 0.000 1.075 28 L CA 1.925 56.764 54.840 -0.002 0.000 0.752 28 L CB -0.931 41.127 42.059 -0.001 0.000 0.891 28 L HN 0.430 nan 8.230 nan 0.000 0.432 29 N N -0.294 118.406 118.700 -0.001 0.000 2.331 29 N HA -0.073 4.667 4.740 0.000 0.000 0.180 29 N C 1.800 177.309 175.510 -0.001 0.000 1.019 29 N CA 1.236 54.285 53.050 -0.001 0.000 0.881 29 N CB -0.317 38.170 38.487 -0.001 0.000 0.972 29 N HN 0.517 nan 8.380 nan 0.000 0.435 30 A N 1.797 124.616 122.820 -0.002 0.000 1.877 30 A HA -0.084 4.236 4.320 0.000 0.000 0.216 30 A C 2.273 179.855 177.584 -0.002 0.000 1.186 30 A CA 1.060 53.096 52.037 -0.002 0.000 0.620 30 A CB -0.403 18.596 19.000 -0.003 0.000 0.822 30 A HN 0.190 nan 8.150 nan 0.000 0.443 31 R N -0.563 119.935 120.500 -0.002 0.000 2.115 31 R HA -0.017 4.323 4.340 0.000 0.000 0.230 31 R C 2.371 178.670 176.300 -0.002 0.000 1.111 31 R CA 1.028 57.127 56.100 -0.002 0.000 0.976 31 R CB -0.375 29.924 30.300 -0.002 0.000 0.870 31 R HN 0.520 nan 8.270 nan 0.000 0.445 32 A N 0.490 123.309 122.820 -0.001 0.000 1.930 32 A HA -0.078 4.242 4.320 0.000 0.000 0.217 32 A C 2.255 179.838 177.584 -0.001 0.000 1.175 32 A CA 1.103 53.139 52.037 -0.001 0.000 0.627 32 A CB -0.286 18.713 19.000 -0.001 0.000 0.815 32 A HN 0.106 nan 8.150 nan 0.000 0.443 33 V N -0.048 119.865 119.914 -0.001 0.000 2.427 33 V HA -0.275 3.845 4.120 0.000 0.000 0.248 33 V C 2.663 178.756 176.094 -0.001 0.000 1.051 33 V CA 2.161 64.461 62.300 -0.001 0.000 1.048 33 V CB -0.752 31.071 31.823 -0.001 0.000 0.666 33 V HN 0.770 nan 8.190 nan 0.000 0.456 34 Q N 0.119 119.918 119.800 -0.001 0.000 2.079 34 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 34 Q C 2.263 178.262 176.000 -0.001 0.000 0.974 34 Q CA 1.851 57.653 55.803 -0.002 0.000 0.840 34 Q CB -0.275 28.462 28.738 -0.002 0.000 0.898 34 Q HN 0.616 nan 8.270 nan 0.000 0.430 35 A N 0.660 123.480 122.820 -0.001 0.000 1.933 35 A HA -0.058 4.262 4.320 0.000 0.000 0.218 35 A C 2.078 179.662 177.584 -0.001 0.000 1.175 35 A CA 1.520 53.556 52.037 -0.001 0.000 0.628 35 A CB -0.737 18.262 19.000 -0.001 0.000 0.814 35 A HN 0.505 nan 8.150 nan 0.000 0.444 36 A N -1.471 121.349 122.820 -0.001 0.000 2.276 36 A HA 0.413 4.733 4.320 0.000 0.000 0.212 36 A C 1.759 179.343 177.584 -0.001 0.000 1.230 36 A CA 1.097 53.133 52.037 -0.001 0.000 0.844 36 A CB -1.276 17.723 19.000 -0.001 0.000 0.860 36 A HN 1.871 nan 8.150 nan 0.000 0.486 37 G N -1.222 107.577 108.800 -0.001 0.000 2.175 37 G HA2 -0.144 3.816 3.960 0.000 0.000 0.265 37 G HA3 -0.144 3.816 3.960 0.000 0.000 0.265 37 G C 0.790 175.689 174.900 -0.001 0.000 0.979 37 G CA 0.372 45.471 45.100 -0.001 0.000 0.663 37 G HN 1.567 nan 8.290 nan 0.000 0.533 38 G N -0.071 108.729 108.800 -0.001 0.000 2.255 38 G HA2 0.529 4.489 3.960 0.000 0.000 0.267 38 G HA3 0.529 4.489 3.960 0.000 0.000 0.267 38 G C 1.181 176.081 174.900 -0.001 0.000 1.177 38 G CA 0.748 45.848 45.100 -0.001 0.000 1.027 38 G HN 1.419 nan 8.290 nan 0.000 0.437 39 A N 5.333 128.153 122.820 -0.001 0.000 2.067 39 A HA 0.085 4.405 4.320 0.000 0.000 0.219 39 A C 0.234 177.818 177.584 -0.001 0.000 1.158 39 A CA 0.666 52.703 52.037 -0.001 0.000 0.661 39 A CB -0.508 18.492 19.000 -0.001 0.000 0.801 39 A HN 0.578 nan 8.150 nan 0.000 0.452 40 P HA 0.008 nan 4.420 nan 0.000 0.290 40 P C -0.312 176.987 177.300 -0.001 0.000 1.584 40 P CA 0.264 63.363 63.100 -0.001 0.000 0.813 40 P CB -0.643 31.057 31.700 -0.000 0.000 1.775 41 E N 1.003 121.202 120.200 -0.001 0.000 2.385 41 E HA 0.303 4.653 4.350 0.000 0.000 0.254 41 E C 0.390 176.989 176.600 -0.002 0.000 1.228 41 E CA -0.582 55.817 56.400 -0.002 0.000 0.956 41 E CB 0.411 30.110 29.700 -0.002 0.000 1.116 41 E HN 0.103 nan 8.360 nan 0.000 0.507 42 N N 0.484 119.183 118.700 -0.002 0.000 2.805 42 N HA 0.092 4.832 4.740 0.000 0.000 0.216 42 N C -2.450 173.057 175.510 -0.004 0.000 1.447 42 N CA -0.533 52.515 53.050 -0.003 0.000 0.785 42 N CB 1.125 39.610 38.487 -0.003 0.000 1.458 42 N HN 0.173 nan 8.380 nan 0.000 0.547 43 P HA -0.246 nan 4.420 nan 0.000 0.228 43 P C 1.485 178.782 177.300 -0.006 0.000 1.153 43 P CA 1.867 64.964 63.100 -0.005 0.000 0.897 43 P CB 0.237 31.934 31.700 -0.004 0.000 0.782 44 G N -1.196 107.600 108.800 -0.007 0.000 2.402 44 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 44 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 44 G C 1.666 176.559 174.900 -0.011 0.000 1.162 44 G CA 0.518 45.613 45.100 -0.009 0.000 0.777 44 G HN 0.237 nan 8.290 nan 0.000 0.539 45 R N -0.306 120.189 120.500 -0.009 0.000 2.061 45 R HA 0.077 4.417 4.340 0.000 0.000 0.230 45 R C 2.543 178.837 176.300 -0.010 0.000 1.140 45 R CA 1.164 57.259 56.100 -0.010 0.000 0.940 45 R CB -0.633 29.663 30.300 -0.007 0.000 0.839 45 R HN 0.410 nan 8.270 nan 0.000 0.429 46 I N 1.465 122.031 120.570 -0.008 0.000 2.502 46 I HA -0.337 3.833 4.170 0.000 0.000 0.258 46 I C 2.341 178.453 176.117 -0.008 0.000 1.172 46 I CA 1.500 62.796 61.300 -0.007 0.000 1.430 46 I CB -0.004 37.993 38.000 -0.005 0.000 1.086 46 I HN 0.143 nan 8.210 nan 0.000 0.440 47 K N 0.157 120.551 120.400 -0.010 0.000 2.128 47 K HA -0.107 4.213 4.320 0.000 0.000 0.202 47 K C 1.892 178.483 176.600 -0.015 0.000 1.050 47 K CA 0.711 56.992 56.287 -0.011 0.000 0.966 47 K CB 0.038 32.532 32.500 -0.011 0.000 0.759 47 K HN 0.202 nan 8.250 nan 0.000 0.454 48 E N 1.204 121.393 120.200 -0.018 0.000 2.150 48 E HA -0.125 4.225 4.350 0.000 0.000 0.193 48 E C 2.039 178.626 176.600 -0.022 0.000 0.985 48 E CA 0.665 57.051 56.400 -0.024 0.000 0.814 48 E CB -0.052 29.630 29.700 -0.029 0.000 0.752 48 E HN 0.356 nan 8.360 nan 0.000 0.466 49 L N 0.354 121.568 121.223 -0.016 0.000 2.191 49 L HA -0.170 4.170 4.340 0.000 0.000 0.212 49 L C 2.537 179.399 176.870 -0.012 0.000 1.103 49 L CA 1.097 55.929 54.840 -0.013 0.000 0.769 49 L CB -0.185 41.868 42.059 -0.009 0.000 0.908 49 L HN 0.041 nan 8.230 nan 0.000 0.438 50 R N -0.247 120.246 120.500 -0.012 0.000 2.075 50 R HA -0.085 4.255 4.340 0.000 0.000 0.226 50 R C 2.276 178.568 176.300 -0.013 0.000 1.114 50 R CA 0.913 57.006 56.100 -0.011 0.000 0.972 50 R CB -0.137 30.157 30.300 -0.010 0.000 0.869 50 R HN 0.280 nan 8.270 nan 0.000 0.437 51 K N 0.574 120.964 120.400 -0.017 0.000 2.097 51 K HA -0.028 4.292 4.320 0.000 0.000 0.205 51 K C 2.175 178.762 176.600 -0.021 0.000 1.050 51 K CA 1.171 57.446 56.287 -0.020 0.000 0.938 51 K CB -0.088 32.397 32.500 -0.026 0.000 0.718 51 K HN 0.118 nan 8.250 nan 0.000 0.442 52 A N 1.694 124.500 122.820 -0.024 0.000 1.883 52 A HA -0.165 4.155 4.320 0.000 0.000 0.217 52 A C 2.088 179.664 177.584 -0.014 0.000 1.186 52 A CA 1.358 53.382 52.037 -0.022 0.000 0.624 52 A CB -0.625 18.362 19.000 -0.022 0.000 0.822 52 A HN 0.184 nan 8.150 nan 0.000 0.444 53 I N -0.391 120.172 120.570 -0.011 0.000 2.361 53 I HA -0.264 3.906 4.170 0.000 0.000 0.251 53 I C 2.882 178.995 176.117 -0.007 0.000 1.133 53 I CA 0.901 62.197 61.300 -0.007 0.000 1.413 53 I CB -0.311 37.685 38.000 -0.006 0.000 1.073 53 I HN 0.388 nan 8.210 nan 0.000 0.424 54 A N 1.068 123.883 122.820 -0.008 0.000 1.872 54 A HA -0.144 4.176 4.320 0.000 0.000 0.214 54 A C 2.418 179.999 177.584 -0.006 0.000 1.187 54 A CA 1.067 53.099 52.037 -0.007 0.000 0.614 54 A CB -0.451 18.544 19.000 -0.008 0.000 0.826 54 A HN 0.266 nan 8.150 nan 0.000 0.442 55 R N -0.330 120.165 120.500 -0.009 0.000 2.083 55 R HA -0.117 4.223 4.340 0.000 0.000 0.237 55 R C 2.043 178.342 176.300 -0.002 0.000 1.137 55 R CA 1.687 57.783 56.100 -0.006 0.000 0.951 55 R CB -0.685 29.608 30.300 -0.011 0.000 0.851 55 R HN 0.576 nan 8.270 nan 0.000 0.434 56 I N 1.223 121.792 120.570 -0.002 0.000 2.142 56 I HA -0.297 3.873 4.170 0.000 0.000 0.240 56 I C 2.307 178.424 176.117 0.001 0.000 1.078 56 I CA 1.541 62.842 61.300 0.001 0.000 1.343 56 I CB -0.329 37.671 38.000 0.000 0.000 1.046 56 I HN 0.142 nan 8.210 nan 0.000 0.405 57 K N 0.212 120.612 120.400 -0.001 0.000 2.152 57 K HA -0.158 4.162 4.320 0.000 0.000 0.206 57 K C 2.069 178.669 176.600 0.000 0.000 1.048 57 K CA 1.896 58.182 56.287 -0.000 0.000 0.933 57 K CB -0.336 32.164 32.500 -0.001 0.000 0.721 57 K HN 0.369 nan 8.250 nan 0.000 0.447 58 T N 1.663 116.217 114.554 -0.000 0.000 2.777 58 T HA -0.078 4.272 4.350 0.000 0.000 0.266 58 T C 1.812 176.513 174.700 0.002 0.000 1.040 58 T CA 0.927 63.028 62.100 0.001 0.000 1.141 58 T CB -0.040 68.828 68.868 -0.000 0.000 0.868 58 T HN 0.061 nan 8.240 nan 0.000 0.444 59 I N 1.782 122.353 120.570 0.003 0.000 2.252 59 I HA -0.104 4.066 4.170 0.000 0.000 0.245 59 I C 2.472 178.592 176.117 0.004 0.000 1.102 59 I CA 1.278 62.581 61.300 0.005 0.000 1.385 59 I CB -1.422 36.582 38.000 0.006 0.000 1.064 59 I HN 0.385 nan 8.210 nan 0.000 0.414 60 Q N 0.623 120.425 119.800 0.003 0.000 2.234 60 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 60 Q C 2.279 178.280 176.000 0.002 0.000 0.980 60 Q CA 1.495 57.299 55.803 0.003 0.000 0.869 60 Q CB -0.377 28.362 28.738 0.002 0.000 0.912 60 Q HN 0.631 nan 8.270 nan 0.000 0.436 61 G N 1.298 110.099 108.800 0.002 0.000 2.404 61 G HA2 -0.215 3.745 3.960 0.000 0.000 0.213 61 G HA3 -0.215 3.745 3.960 0.000 0.000 0.213 61 G C 1.097 175.998 174.900 0.002 0.000 1.189 61 G CA 0.385 45.486 45.100 0.002 0.000 0.796 61 G HN 0.293 nan 8.290 nan 0.000 0.532 62 E N 0.627 120.829 120.200 0.002 0.000 2.085 62 E HA -0.124 4.226 4.350 0.000 0.000 0.194 62 E C 2.348 178.950 176.600 0.003 0.000 0.994 62 E CA 1.064 57.465 56.400 0.003 0.000 0.801 62 E CB -0.049 29.653 29.700 0.004 0.000 0.743 62 E HN 0.326 nan 8.360 nan 0.000 0.453 63 E N -0.449 119.753 120.200 0.003 0.000 2.208 63 E HA -0.056 4.294 4.350 0.000 0.000 0.193 63 E C 1.369 177.971 176.600 0.002 0.000 0.988 63 E CA 0.913 57.315 56.400 0.003 0.000 0.828 63 E CB 0.242 29.944 29.700 0.004 0.000 0.763 63 E HN 0.425 nan 8.360 nan 0.000 0.478 64 G N 1.556 110.358 108.800 0.002 0.000 2.131 64 G HA2 -0.191 3.769 3.960 0.000 0.000 0.201 64 G HA3 -0.191 3.769 3.960 0.000 0.000 0.201 64 G C -0.408 174.493 174.900 0.002 0.000 1.000 64 G CA 0.152 45.253 45.100 0.002 0.000 0.680 64 G HN 0.328 nan 8.290 nan 0.000 0.514 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