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 1jj2_1_U 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 0.000 174.527 174.700 -0.288 0.000 1.109 1 T CA 0.000 61.948 62.100 -0.253 0.000 1.349 1 T CB 0.000 68.808 68.868 -0.100 0.000 0.612 2 V N 2.125 121.980 119.914 -0.098 0.000 2.764 2 V HA 0.118 4.238 4.120 0.000 0.000 0.261 2 V C 1.153 177.252 176.094 0.008 0.000 1.108 2 V CA 1.766 64.062 62.300 -0.007 0.000 1.129 2 V CB -0.823 31.002 31.823 0.002 0.000 0.701 2 V HN 0.534 nan 8.190 nan 0.000 0.495 3 L N 0.246 121.415 121.223 -0.090 0.000 2.377 3 L HA 0.570 4.910 4.340 0.000 0.000 0.270 3 L C -0.453 176.348 176.870 -0.115 0.000 0.991 3 L CA -0.604 54.218 54.840 -0.029 0.000 0.851 3 L CB 0.965 43.011 42.059 -0.021 0.000 1.218 3 L HN 0.192 nan 8.230 nan 0.000 0.420 4 H N 2.195 121.265 119.070 -0.000 0.000 2.508 4 H HA 0.346 4.902 4.556 -0.000 0.000 0.358 4 H C 1.216 176.544 175.328 -0.000 0.000 1.212 4 H CA -0.287 55.761 56.048 -0.000 0.000 1.356 4 H CB 1.249 31.011 29.762 -0.000 0.000 1.525 4 H HN 0.374 nan 8.280 nan 0.000 0.578 5 V N 0.944 120.929 119.914 0.119 0.000 2.332 5 V HA -0.282 3.838 4.120 0.000 0.000 0.248 5 V C 2.034 178.164 176.094 0.060 0.000 1.055 5 V CA 1.871 64.209 62.300 0.064 0.000 1.038 5 V CB -0.530 31.322 31.823 0.048 0.000 0.651 5 V HN 0.734 nan 8.190 nan 0.000 0.450 6 Q N -0.136 119.707 119.800 0.072 0.000 2.061 6 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 6 Q C 2.263 178.285 176.000 0.036 0.000 0.984 6 Q CA 1.978 57.805 55.803 0.040 0.000 0.846 6 Q CB -0.265 28.486 28.738 0.021 0.000 0.902 6 Q HN 0.739 nan 8.270 nan 0.000 0.421 7 E N 0.447 120.680 120.200 0.055 0.000 2.204 7 E HA -0.166 4.184 4.350 0.000 0.000 0.195 7 E C 1.918 178.539 176.600 0.035 0.000 0.990 7 E CA 0.847 57.273 56.400 0.045 0.000 0.821 7 E CB -0.143 29.598 29.700 0.069 0.000 0.750 7 E HN 0.429 nan 8.360 nan 0.000 0.477 8 I N 0.606 121.198 120.570 0.036 0.000 2.406 8 I HA -0.169 4.001 4.170 0.000 0.000 0.249 8 I C 2.378 178.506 176.117 0.017 0.000 1.122 8 I CA 0.825 62.139 61.300 0.023 0.000 1.431 8 I CB -0.118 37.894 38.000 0.020 0.000 1.087 8 I HN -0.033 nan 8.210 nan 0.000 0.424 9 R N 0.553 121.064 120.500 0.019 0.000 2.193 9 R HA -0.084 4.256 4.340 0.000 0.000 0.213 9 R C 1.093 177.400 176.300 0.011 0.000 1.055 9 R CA 0.809 56.917 56.100 0.013 0.000 0.995 9 R CB -0.069 30.239 30.300 0.013 0.000 0.893 9 R HN 0.264 nan 8.270 nan 0.000 0.459 10 D N -0.012 120.396 120.400 0.012 0.000 2.349 10 D HA 0.023 4.663 4.640 0.000 0.000 0.224 10 D C 0.313 176.618 176.300 0.009 0.000 1.029 10 D CA 0.689 54.695 54.000 0.009 0.000 0.879 10 D CB 0.245 41.051 40.800 0.009 0.000 0.906 10 D HN 0.190 nan 8.370 nan 0.000 0.528 11 M N -0.368 119.238 119.600 0.010 0.000 2.359 11 M HA 0.145 4.625 4.480 0.000 0.000 0.322 11 M C 0.726 177.029 176.300 0.006 0.000 1.166 11 M CA -0.208 55.097 55.300 0.008 0.000 1.067 11 M CB 1.846 34.452 32.600 0.009 0.000 1.523 11 M HN -0.281 nan 8.290 nan 0.000 0.467 12 T N 0.744 115.302 114.554 0.005 0.000 2.899 12 T HA 0.249 4.599 4.350 0.000 0.000 0.284 12 T C -1.891 172.811 174.700 0.004 0.000 1.004 12 T CA -1.883 60.220 62.100 0.004 0.000 1.043 12 T CB 0.947 69.817 68.868 0.003 0.000 1.013 12 T HN 0.357 nan 8.240 nan 0.000 0.518 13 P HA -0.103 nan 4.420 nan 0.000 0.217 13 P C 1.007 178.308 177.300 0.003 0.000 1.151 13 P CA 1.369 64.470 63.100 0.003 0.000 0.849 13 P CB 0.017 31.719 31.700 0.002 0.000 0.787 14 A N -0.623 122.199 122.820 0.003 0.000 2.014 14 A HA -0.155 4.165 4.320 0.000 0.000 0.218 14 A C 2.027 179.612 177.584 0.003 0.000 1.163 14 A CA 1.258 53.297 52.037 0.002 0.000 0.652 14 A CB -0.848 18.153 19.000 0.002 0.000 0.808 14 A HN 0.195 nan 8.150 nan 0.000 0.449 15 E N -0.437 119.765 120.200 0.004 0.000 2.216 15 E HA -0.086 4.264 4.350 0.000 0.000 0.192 15 E C 2.196 178.799 176.600 0.005 0.000 0.988 15 E CA 0.534 56.937 56.400 0.004 0.000 0.834 15 E CB -0.060 29.643 29.700 0.005 0.000 0.772 15 E HN 0.535 nan 8.360 nan 0.000 0.479 16 R N 0.977 121.480 120.500 0.004 0.000 2.073 16 R HA -0.085 4.255 4.340 0.000 0.000 0.229 16 R C 2.142 178.444 176.300 0.003 0.000 1.120 16 R CA 1.144 57.247 56.100 0.004 0.000 0.967 16 R CB -0.081 30.221 30.300 0.004 0.000 0.862 16 R HN 0.188 nan 8.270 nan 0.000 0.436 17 E N 0.617 120.819 120.200 0.002 0.000 2.077 17 E HA -0.166 4.184 4.350 0.000 0.000 0.193 17 E C 2.047 178.648 176.600 0.002 0.000 0.989 17 E CA 1.174 57.575 56.400 0.002 0.000 0.800 17 E CB -0.094 29.607 29.700 0.001 0.000 0.746 17 E HN 0.348 nan 8.360 nan 0.000 0.452 18 A N 1.417 124.239 122.820 0.002 0.000 1.930 18 A HA -0.209 4.111 4.320 0.000 0.000 0.217 18 A C 2.063 179.648 177.584 0.002 0.000 1.175 18 A CA 1.609 53.647 52.037 0.002 0.000 0.627 18 A CB -0.290 18.712 19.000 0.003 0.000 0.815 18 A HN 0.121 nan 8.150 nan 0.000 0.443 19 E N -0.382 119.820 120.200 0.003 0.000 2.152 19 E HA -0.110 4.240 4.350 0.000 0.000 0.192 19 E C 1.717 178.317 176.600 0.001 0.000 0.983 19 E CA 0.873 57.275 56.400 0.003 0.000 0.818 19 E CB -0.346 29.357 29.700 0.004 0.000 0.758 19 E HN 0.377 nan 8.360 nan 0.000 0.467 20 L N 1.071 122.295 121.223 0.001 0.000 1.976 20 L HA -0.141 4.199 4.340 0.000 0.000 0.209 20 L C 1.570 178.440 176.870 -0.001 0.000 1.071 20 L CA 2.183 57.023 54.840 -0.000 0.000 0.746 20 L CB -0.767 41.292 42.059 -0.000 0.000 0.890 20 L HN 0.116 nan 8.230 nan 0.000 0.432 21 D N -0.463 119.937 120.400 -0.000 0.000 2.265 21 D HA -0.188 4.452 4.640 0.000 0.000 0.208 21 D C 1.621 177.920 176.300 -0.000 0.000 0.977 21 D CA 1.164 55.164 54.000 -0.000 0.000 0.871 21 D CB -0.017 40.783 40.800 0.000 0.000 0.925 21 D HN 0.516 nan 8.370 nan 0.000 0.485 22 D N 0.120 120.520 120.400 0.000 0.000 2.137 22 D HA -0.010 4.630 4.640 0.000 0.000 0.202 22 D C 2.436 178.736 176.300 -0.001 0.000 0.970 22 D CA 0.202 54.203 54.000 0.000 0.000 0.837 22 D CB 0.196 40.997 40.800 0.001 0.000 0.981 22 D HN 0.228 nan 8.370 nan 0.000 0.475 23 L N 0.915 122.137 121.223 -0.002 0.000 2.056 23 L HA -0.141 4.199 4.340 0.000 0.000 0.207 23 L C 2.472 179.340 176.870 -0.003 0.000 1.078 23 L CA 1.038 55.876 54.840 -0.003 0.000 0.749 23 L CB -0.223 41.834 42.059 -0.005 0.000 0.901 23 L HN -0.079 nan 8.230 nan 0.000 0.433 24 K N -0.549 119.849 120.400 -0.003 0.000 2.074 24 K HA -0.171 4.149 4.320 0.000 0.000 0.209 24 K C 2.065 178.664 176.600 -0.002 0.000 1.048 24 K CA 1.910 58.195 56.287 -0.003 0.000 0.926 24 K CB -0.323 32.176 32.500 -0.002 0.000 0.713 24 K HN 0.294 nan 8.250 nan 0.000 0.444 25 T N 0.868 115.421 114.554 -0.002 0.000 2.777 25 T HA -0.164 4.186 4.350 0.000 0.000 0.266 25 T C 1.746 176.445 174.700 -0.002 0.000 1.040 25 T CA 1.254 63.353 62.100 -0.001 0.000 1.141 25 T CB -0.095 68.772 68.868 -0.001 0.000 0.868 25 T HN 0.359 nan 8.240 nan 0.000 0.444 26 E N 0.281 120.480 120.200 -0.002 0.000 2.077 26 E HA -0.145 4.205 4.350 0.000 0.000 0.193 26 E C 2.140 178.738 176.600 -0.003 0.000 0.989 26 E CA 0.830 57.229 56.400 -0.002 0.000 0.800 26 E CB -0.149 29.550 29.700 -0.003 0.000 0.746 26 E HN 0.226 nan 8.360 nan 0.000 0.452 27 L N 0.832 122.053 121.223 -0.003 0.000 1.989 27 L HA -0.178 4.162 4.340 0.000 0.000 0.211 27 L C 2.364 179.232 176.870 -0.003 0.000 1.071 27 L CA 1.532 56.369 54.840 -0.004 0.000 0.749 27 L CB -0.821 41.236 42.059 -0.004 0.000 0.890 27 L HN 0.273 nan 8.230 nan 0.000 0.431 28 L N 0.039 121.260 121.223 -0.003 0.000 2.081 28 L HA -0.243 4.097 4.340 0.000 0.000 0.212 28 L C 2.169 179.038 176.870 -0.002 0.000 1.080 28 L CA 1.827 56.666 54.840 -0.002 0.000 0.754 28 L CB -0.935 41.123 42.059 -0.002 0.000 0.893 28 L HN 0.423 nan 8.230 nan 0.000 0.433 29 N N -0.416 118.283 118.700 -0.002 0.000 2.331 29 N HA -0.032 4.708 4.740 0.000 0.000 0.180 29 N C 1.757 177.266 175.510 -0.002 0.000 1.019 29 N CA 1.152 54.201 53.050 -0.002 0.000 0.881 29 N CB -0.190 38.296 38.487 -0.001 0.000 0.972 29 N HN 0.513 nan 8.380 nan 0.000 0.435 30 A N 1.443 124.262 122.820 -0.002 0.000 1.929 30 A HA -0.021 4.299 4.320 0.000 0.000 0.216 30 A C 2.234 179.816 177.584 -0.002 0.000 1.176 30 A CA 0.784 52.819 52.037 -0.002 0.000 0.628 30 A CB -0.242 18.756 19.000 -0.003 0.000 0.816 30 A HN 0.161 nan 8.150 nan 0.000 0.444 31 R N -0.444 120.055 120.500 -0.002 0.000 2.115 31 R HA 0.005 4.345 4.340 0.000 0.000 0.230 31 R C 2.378 178.677 176.300 -0.002 0.000 1.111 31 R CA 0.993 57.091 56.100 -0.002 0.000 0.976 31 R CB -0.341 29.958 30.300 -0.002 0.000 0.870 31 R HN 0.509 nan 8.270 nan 0.000 0.445 32 A N 0.619 123.438 122.820 -0.002 0.000 1.872 32 A HA -0.081 4.239 4.320 0.000 0.000 0.214 32 A C 2.289 179.872 177.584 -0.001 0.000 1.187 32 A CA 1.086 53.123 52.037 -0.001 0.000 0.614 32 A CB -0.471 18.528 19.000 -0.001 0.000 0.826 32 A HN 0.095 nan 8.150 nan 0.000 0.442 33 V N 0.158 120.072 119.914 -0.001 0.000 2.407 33 V HA -0.313 3.807 4.120 0.000 0.000 0.248 33 V C 2.705 178.798 176.094 -0.001 0.000 1.055 33 V CA 2.359 64.659 62.300 -0.001 0.000 1.049 33 V CB -0.741 31.082 31.823 -0.001 0.000 0.662 33 V HN 0.771 nan 8.190 nan 0.000 0.455 34 Q N -0.169 119.630 119.800 -0.002 0.000 2.083 34 Q HA -0.136 4.204 4.340 0.000 0.000 0.198 34 Q C 2.234 178.233 176.000 -0.001 0.000 0.969 34 Q CA 1.616 57.418 55.803 -0.002 0.000 0.838 34 Q CB -0.275 28.462 28.738 -0.002 0.000 0.900 34 Q HN 0.616 nan 8.270 nan 0.000 0.436 35 A N 0.302 123.121 122.820 -0.001 0.000 2.070 35 A HA -0.006 4.314 4.320 0.000 0.000 0.220 35 A C 1.845 179.428 177.584 -0.001 0.000 1.159 35 A CA 1.374 53.410 52.037 -0.001 0.000 0.656 35 A CB -0.441 18.559 19.000 -0.001 0.000 0.800 35 A HN 0.457 nan 8.150 nan 0.000 0.453 36 A N -1.464 121.356 122.820 -0.001 0.000 2.415 36 A HA 0.459 4.779 4.320 0.000 0.000 0.248 36 A C 1.580 179.163 177.584 -0.001 0.000 1.299 36 A CA 0.838 52.875 52.037 -0.001 0.000 0.899 36 A CB -1.128 17.871 19.000 -0.001 0.000 0.997 36 A HN 1.744 nan 8.150 nan 0.000 0.506 37 G N -0.708 108.091 108.800 -0.001 0.000 2.187 37 G HA2 -0.131 3.829 3.960 0.000 0.000 0.261 37 G HA3 -0.131 3.829 3.960 0.000 0.000 0.261 37 G C 0.732 175.632 174.900 -0.001 0.000 1.000 37 G CA 0.360 45.460 45.100 -0.001 0.000 0.718 37 G HN 1.475 nan 8.290 nan 0.000 0.519 38 G N -0.738 108.061 108.800 -0.001 0.000 2.313 38 G HA2 0.584 4.544 3.960 0.000 0.000 0.250 38 G HA3 0.584 4.544 3.960 0.000 0.000 0.250 38 G C 1.034 175.934 174.900 -0.001 0.000 1.281 38 G CA 0.509 45.608 45.100 -0.001 0.000 0.917 38 G HN 1.330 nan 8.290 nan 0.000 0.501 39 A N 4.569 127.388 122.820 -0.001 0.000 2.132 39 A HA 0.227 4.547 4.320 0.000 0.000 0.213 39 A C 0.209 177.793 177.584 -0.001 0.000 1.154 39 A CA 0.364 52.401 52.037 -0.001 0.000 0.753 39 A CB -0.264 18.736 19.000 -0.001 0.000 0.826 39 A HN 0.566 nan 8.150 nan 0.000 0.469 40 P HA -0.037 nan 4.420 nan 0.000 0.288 40 P C -0.199 177.101 177.300 -0.001 0.000 1.448 40 P CA 0.251 63.350 63.100 -0.001 0.000 0.764 40 P CB -0.559 31.141 31.700 -0.001 0.000 1.472 41 E N 1.003 121.202 120.200 -0.001 0.000 2.416 41 E HA 0.176 4.526 4.350 0.000 0.000 0.254 41 E C 0.467 177.066 176.600 -0.002 0.000 1.241 41 E CA -0.078 56.321 56.400 -0.002 0.000 0.969 41 E CB 0.197 29.895 29.700 -0.002 0.000 0.999 41 E HN 0.096 nan 8.360 nan 0.000 0.481 42 N N 0.524 119.222 118.700 -0.002 0.000 2.658 42 N HA 0.086 4.826 4.740 0.000 0.000 0.238 42 N C -2.418 173.089 175.510 -0.004 0.000 1.495 42 N CA -0.477 52.571 53.050 -0.003 0.000 0.883 42 N CB 0.981 39.467 38.487 -0.003 0.000 1.463 42 N HN 0.192 nan 8.380 nan 0.000 0.531 43 P HA -0.252 nan 4.420 nan 0.000 0.232 43 P C 1.523 178.820 177.300 -0.006 0.000 1.150 43 P CA 1.918 65.015 63.100 -0.005 0.000 0.911 43 P CB 0.126 31.824 31.700 -0.004 0.000 0.776 44 G N -1.506 107.290 108.800 -0.006 0.000 2.470 44 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 44 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 44 G C 1.648 176.542 174.900 -0.011 0.000 1.121 44 G CA 0.577 45.672 45.100 -0.008 0.000 0.766 44 G HN 0.295 nan 8.290 nan 0.000 0.553 45 R N -0.644 119.850 120.500 -0.009 0.000 2.090 45 R HA 0.256 4.596 4.340 0.000 0.000 0.219 45 R C 2.427 178.720 176.300 -0.011 0.000 1.100 45 R CA 0.405 56.498 56.100 -0.011 0.000 0.991 45 R CB -0.338 29.957 30.300 -0.008 0.000 0.893 45 R HN 0.410 nan 8.270 nan 0.000 0.443 46 I N 1.643 122.208 120.570 -0.008 0.000 2.530 46 I HA -0.298 3.872 4.170 0.000 0.000 0.257 46 I C 2.196 178.307 176.117 -0.009 0.000 1.179 46 I CA 1.451 62.747 61.300 -0.008 0.000 1.440 46 I CB 0.044 38.040 38.000 -0.006 0.000 1.087 46 I HN 0.081 nan 8.210 nan 0.000 0.440 47 K N 0.214 120.608 120.400 -0.010 0.000 2.166 47 K HA -0.102 4.218 4.320 0.000 0.000 0.201 47 K C 1.864 178.455 176.600 -0.015 0.000 1.052 47 K CA 0.639 56.919 56.287 -0.012 0.000 0.969 47 K CB 0.074 32.567 32.500 -0.011 0.000 0.761 47 K HN 0.207 nan 8.250 nan 0.000 0.459 48 E N 1.295 121.484 120.200 -0.018 0.000 2.106 48 E HA -0.132 4.218 4.350 0.000 0.000 0.192 48 E C 2.067 178.653 176.600 -0.023 0.000 0.984 48 E CA 0.696 57.081 56.400 -0.025 0.000 0.806 48 E CB -0.125 29.557 29.700 -0.029 0.000 0.750 48 E HN 0.342 nan 8.360 nan 0.000 0.458 49 L N 0.463 121.676 121.223 -0.017 0.000 2.079 49 L HA -0.206 4.134 4.340 0.000 0.000 0.210 49 L C 2.604 179.466 176.870 -0.013 0.000 1.081 49 L CA 1.262 56.093 54.840 -0.014 0.000 0.752 49 L CB -0.209 41.844 42.059 -0.010 0.000 0.896 49 L HN 0.073 nan 8.230 nan 0.000 0.433 50 R N -0.227 120.265 120.500 -0.013 0.000 2.066 50 R HA -0.131 4.209 4.340 0.000 0.000 0.232 50 R C 2.304 178.596 176.300 -0.013 0.000 1.131 50 R CA 1.129 57.222 56.100 -0.011 0.000 0.955 50 R CB -0.188 30.106 30.300 -0.010 0.000 0.851 50 R HN 0.313 nan 8.270 nan 0.000 0.432 51 K N 0.460 120.850 120.400 -0.017 0.000 2.097 51 K HA -0.041 4.279 4.320 0.000 0.000 0.205 51 K C 2.189 178.776 176.600 -0.023 0.000 1.050 51 K CA 1.198 57.472 56.287 -0.020 0.000 0.938 51 K CB -0.107 32.378 32.500 -0.026 0.000 0.718 51 K HN 0.130 nan 8.250 nan 0.000 0.442 52 A N 1.646 124.450 122.820 -0.026 0.000 1.902 52 A HA -0.161 4.159 4.320 0.000 0.000 0.217 52 A C 2.095 179.670 177.584 -0.016 0.000 1.181 52 A CA 1.324 53.346 52.037 -0.026 0.000 0.623 52 A CB -0.606 18.378 19.000 -0.026 0.000 0.818 52 A HN 0.178 nan 8.150 nan 0.000 0.443 53 I N -0.362 120.200 120.570 -0.013 0.000 2.286 53 I HA -0.276 3.894 4.170 0.000 0.000 0.248 53 I C 2.936 179.049 176.117 -0.007 0.000 1.115 53 I CA 0.964 62.259 61.300 -0.008 0.000 1.392 53 I CB -0.348 37.647 38.000 -0.007 0.000 1.065 53 I HN 0.381 nan 8.210 nan 0.000 0.418 54 A N 1.044 123.859 122.820 -0.009 0.000 1.898 54 A HA -0.179 4.141 4.320 0.000 0.000 0.216 54 A C 2.414 179.993 177.584 -0.007 0.000 1.181 54 A CA 1.267 53.300 52.037 -0.008 0.000 0.620 54 A CB -0.499 18.496 19.000 -0.009 0.000 0.819 54 A HN 0.295 nan 8.150 nan 0.000 0.442 55 R N -0.401 120.093 120.500 -0.009 0.000 2.080 55 R HA -0.112 4.228 4.340 0.000 0.000 0.236 55 R C 2.063 178.361 176.300 -0.003 0.000 1.137 55 R CA 1.717 57.812 56.100 -0.007 0.000 0.943 55 R CB -0.679 29.614 30.300 -0.012 0.000 0.846 55 R HN 0.572 nan 8.270 nan 0.000 0.431 56 I N 1.205 121.773 120.570 -0.003 0.000 2.163 56 I HA -0.312 3.858 4.170 0.000 0.000 0.243 56 I C 2.300 178.417 176.117 -0.000 0.000 1.085 56 I CA 1.574 62.874 61.300 -0.000 0.000 1.347 56 I CB -0.315 37.685 38.000 -0.001 0.000 1.044 56 I HN 0.172 nan 8.210 nan 0.000 0.408 57 K N 0.111 120.511 120.400 -0.001 0.000 2.147 57 K HA -0.125 4.195 4.320 0.000 0.000 0.205 57 K C 2.092 178.691 176.600 -0.000 0.000 1.049 57 K CA 1.744 58.031 56.287 -0.001 0.000 0.936 57 K CB -0.241 32.258 32.500 -0.002 0.000 0.722 57 K HN 0.348 nan 8.250 nan 0.000 0.446 58 T N 1.777 116.330 114.554 -0.001 0.000 2.737 58 T HA -0.075 4.275 4.350 0.000 0.000 0.265 58 T C 1.827 176.528 174.700 0.002 0.000 1.038 58 T CA 0.915 63.015 62.100 0.000 0.000 1.144 58 T CB -0.041 68.827 68.868 -0.000 0.000 0.866 58 T HN 0.051 nan 8.240 nan 0.000 0.434 59 I N 1.772 122.343 120.570 0.002 0.000 2.252 59 I HA -0.136 4.034 4.170 0.000 0.000 0.245 59 I C 2.541 178.660 176.117 0.003 0.000 1.102 59 I CA 1.356 62.658 61.300 0.004 0.000 1.385 59 I CB -1.458 36.545 38.000 0.006 0.000 1.064 59 I HN 0.380 nan 8.210 nan 0.000 0.414 60 Q N 0.633 120.435 119.800 0.003 0.000 2.152 60 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 60 Q C 2.315 178.316 176.000 0.002 0.000 0.985 60 Q CA 1.734 57.539 55.803 0.002 0.000 0.863 60 Q CB -0.451 28.288 28.738 0.002 0.000 0.904 60 Q HN 0.650 nan 8.270 nan 0.000 0.422 61 G N 1.003 109.804 108.800 0.002 0.000 2.394 61 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 61 G HA3 -0.225 3.735 3.960 0.000 0.000 0.215 61 G C 1.097 175.998 174.900 0.002 0.000 1.165 61 G CA 0.487 45.588 45.100 0.001 0.000 0.784 61 G HN 0.316 nan 8.290 nan 0.000 0.535 62 E N 0.611 120.812 120.200 0.002 0.000 2.077 62 E HA -0.108 4.242 4.350 0.000 0.000 0.193 62 E C 2.331 178.933 176.600 0.003 0.000 0.989 62 E CA 0.994 57.396 56.400 0.003 0.000 0.800 62 E CB -0.063 29.639 29.700 0.003 0.000 0.746 62 E HN 0.344 nan 8.360 nan 0.000 0.452 63 E N -0.379 119.822 120.200 0.003 0.000 2.274 63 E HA -0.058 4.292 4.350 0.000 0.000 0.194 63 E C 1.368 177.970 176.600 0.002 0.000 0.996 63 E CA 0.906 57.308 56.400 0.003 0.000 0.840 63 E CB 0.274 29.976 29.700 0.004 0.000 0.772 63 E HN 0.432 nan 8.360 nan 0.000 0.491 64 G N 1.559 110.360 108.800 0.002 0.000 2.134 64 G HA2 -0.186 3.774 3.960 0.000 0.000 0.209 64 G HA3 -0.186 3.774 3.960 0.000 0.000 0.209 64 G C -0.419 174.482 174.900 0.002 0.000 0.993 64 G CA 0.079 45.180 45.100 0.002 0.000 0.669 64 G HN 0.304 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