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 3cme_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 0.000 174.530 174.700 -0.283 0.000 1.109 1 T CA 0.000 61.961 62.100 -0.232 0.000 1.349 1 T CB 0.000 68.807 68.868 -0.101 0.000 0.612 2 V N 2.499 122.357 119.914 -0.093 0.000 2.764 2 V HA 0.121 4.241 4.120 0.000 0.000 0.261 2 V C 1.096 177.211 176.094 0.035 0.000 1.108 2 V CA 1.617 63.923 62.300 0.010 0.000 1.129 2 V CB -0.967 30.865 31.823 0.015 0.000 0.701 2 V HN 0.528 nan 8.190 nan 0.000 0.495 3 L N 0.197 121.371 121.223 -0.082 0.000 2.349 3 L HA 0.655 4.995 4.340 0.000 0.000 0.278 3 L C -0.576 176.210 176.870 -0.141 0.000 0.996 3 L CA -0.555 54.278 54.840 -0.012 0.000 0.825 3 L CB 1.321 43.371 42.059 -0.014 0.000 1.243 3 L HN 0.199 nan 8.230 nan 0.000 0.412 4 H N 2.292 121.362 119.070 -0.000 0.000 2.676 4 H HA 0.486 5.042 4.556 -0.000 0.000 0.352 4 H C 1.028 176.356 175.328 -0.000 0.000 1.193 4 H CA -0.564 55.484 56.048 -0.000 0.000 1.243 4 H CB 1.293 31.055 29.762 -0.000 0.000 1.751 4 H HN 0.338 nan 8.280 nan 0.000 0.567 5 V N 0.025 120.016 119.914 0.128 0.000 2.515 5 V HA -0.207 3.913 4.120 0.000 0.000 0.250 5 V C 2.267 178.396 176.094 0.058 0.000 1.058 5 V CA 1.678 64.018 62.300 0.067 0.000 1.064 5 V CB -0.397 31.454 31.823 0.047 0.000 0.675 5 V HN 0.701 nan 8.190 nan 0.000 0.461 6 Q N 0.106 119.946 119.800 0.067 0.000 2.016 6 Q HA -0.214 4.126 4.340 0.000 0.000 0.200 6 Q C 2.367 178.387 176.000 0.032 0.000 0.978 6 Q CA 1.783 57.607 55.803 0.034 0.000 0.833 6 Q CB -0.067 28.678 28.738 0.012 0.000 0.895 6 Q HN 0.714 nan 8.270 nan 0.000 0.427 7 E N 0.248 120.477 120.200 0.049 0.000 2.130 7 E HA -0.214 4.136 4.350 0.000 0.000 0.196 7 E C 1.967 178.589 176.600 0.037 0.000 0.998 7 E CA 1.143 57.570 56.400 0.044 0.000 0.806 7 E CB -0.147 29.599 29.700 0.076 0.000 0.738 7 E HN 0.431 nan 8.360 nan 0.000 0.459 8 I N 0.558 121.153 120.570 0.041 0.000 2.353 8 I HA -0.202 3.968 4.170 0.000 0.000 0.248 8 I C 2.341 178.470 176.117 0.019 0.000 1.119 8 I CA 0.865 62.181 61.300 0.027 0.000 1.417 8 I CB -0.166 37.849 38.000 0.025 0.000 1.078 8 I HN 0.008 nan 8.210 nan 0.000 0.421 9 R N 0.550 121.062 120.500 0.020 0.000 2.236 9 R HA -0.067 4.273 4.340 0.000 0.000 0.208 9 R C 0.540 176.847 176.300 0.010 0.000 1.036 9 R CA 0.705 56.813 56.100 0.014 0.000 1.001 9 R CB -0.143 30.164 30.300 0.013 0.000 0.896 9 R HN 0.362 nan 8.270 nan 0.000 0.464 10 D N 0.395 120.802 120.400 0.011 0.000 2.325 10 D HA 0.095 4.735 4.640 0.000 0.000 0.225 10 D C 0.224 176.529 176.300 0.008 0.000 1.096 10 D CA 0.469 54.474 54.000 0.008 0.000 0.844 10 D CB 0.309 41.113 40.800 0.006 0.000 0.925 10 D HN 0.154 nan 8.370 nan 0.000 0.513 11 M N 0.008 119.613 119.600 0.009 0.000 2.404 11 M HA 0.172 4.652 4.480 0.000 0.000 0.338 11 M C 0.613 176.917 176.300 0.006 0.000 1.150 11 M CA -0.481 54.824 55.300 0.008 0.000 1.016 11 M CB 2.222 34.828 32.600 0.009 0.000 1.672 11 M HN -0.298 nan 8.290 nan 0.000 0.448 12 T N 1.580 116.137 114.554 0.005 0.000 2.855 12 T HA 0.121 4.471 4.350 0.000 0.000 0.314 12 T C -1.788 172.914 174.700 0.004 0.000 1.077 12 T CA -1.053 61.050 62.100 0.004 0.000 1.095 12 T CB 0.560 69.430 68.868 0.003 0.000 0.987 12 T HN 0.415 nan 8.240 nan 0.000 0.546 13 P HA -0.007 nan 4.420 nan 0.000 0.220 13 P C 0.802 178.104 177.300 0.003 0.000 1.144 13 P CA 1.024 64.126 63.100 0.003 0.000 0.800 13 P CB -0.009 31.692 31.700 0.003 0.000 0.772 14 A N -0.780 122.042 122.820 0.003 0.000 2.081 14 A HA -0.071 4.249 4.320 0.000 0.000 0.214 14 A C 1.986 179.572 177.584 0.003 0.000 1.158 14 A CA 0.910 52.948 52.037 0.003 0.000 0.724 14 A CB -0.597 18.404 19.000 0.002 0.000 0.826 14 A HN 0.149 nan 8.150 nan 0.000 0.463 15 E N -0.169 120.033 120.200 0.004 0.000 2.122 15 E HA -0.066 4.284 4.350 0.000 0.000 0.190 15 E C 2.156 178.759 176.600 0.005 0.000 0.977 15 E CA 0.456 56.858 56.400 0.005 0.000 0.820 15 E CB -0.077 29.627 29.700 0.006 0.000 0.770 15 E HN 0.493 nan 8.360 nan 0.000 0.462 16 R N 1.045 121.548 120.500 0.005 0.000 2.081 16 R HA -0.110 4.230 4.340 0.000 0.000 0.235 16 R C 2.073 178.375 176.300 0.004 0.000 1.131 16 R CA 0.958 57.061 56.100 0.005 0.000 0.960 16 R CB -0.225 30.078 30.300 0.005 0.000 0.856 16 R HN 0.170 nan 8.270 nan 0.000 0.436 17 E N 0.874 121.076 120.200 0.003 0.000 2.077 17 E HA -0.151 4.199 4.350 0.000 0.000 0.193 17 E C 2.036 178.637 176.600 0.002 0.000 0.989 17 E CA 1.347 57.748 56.400 0.002 0.000 0.800 17 E CB -0.114 29.588 29.700 0.002 0.000 0.746 17 E HN 0.344 nan 8.360 nan 0.000 0.452 18 A N 1.448 124.270 122.820 0.003 0.000 1.872 18 A HA -0.183 4.137 4.320 0.000 0.000 0.214 18 A C 2.105 179.690 177.584 0.003 0.000 1.187 18 A CA 1.655 53.693 52.037 0.003 0.000 0.614 18 A CB -0.431 18.571 19.000 0.003 0.000 0.826 18 A HN 0.143 nan 8.150 nan 0.000 0.442 19 E N -0.341 119.862 120.200 0.004 0.000 2.267 19 E HA -0.170 4.180 4.350 0.000 0.000 0.197 19 E C 1.560 178.162 176.600 0.003 0.000 0.998 19 E CA 0.958 57.361 56.400 0.004 0.000 0.830 19 E CB -0.358 29.346 29.700 0.006 0.000 0.751 19 E HN 0.418 nan 8.360 nan 0.000 0.491 20 L N 0.686 121.911 121.223 0.002 0.000 1.971 20 L HA -0.089 4.251 4.340 0.000 0.000 0.208 20 L C 1.580 178.450 176.870 0.000 0.000 1.083 20 L CA 2.195 57.035 54.840 0.001 0.000 0.753 20 L CB -0.869 41.190 42.059 0.001 0.000 0.893 20 L HN 0.059 nan 8.230 nan 0.000 0.436 21 D N -0.106 120.295 120.400 0.001 0.000 2.172 21 D HA -0.222 4.418 4.640 0.000 0.000 0.196 21 D C 1.747 178.047 176.300 0.000 0.000 0.999 21 D CA 1.515 55.515 54.000 0.000 0.000 0.856 21 D CB -0.323 40.478 40.800 0.001 0.000 0.934 21 D HN 0.456 nan 8.370 nan 0.000 0.453 22 D N 0.084 120.485 120.400 0.001 0.000 2.178 22 D HA -0.072 4.568 4.640 0.000 0.000 0.201 22 D C 2.343 178.643 176.300 0.000 0.000 0.980 22 D CA 0.347 54.347 54.000 0.001 0.000 0.842 22 D CB 0.021 40.822 40.800 0.002 0.000 0.948 22 D HN 0.268 nan 8.370 nan 0.000 0.472 23 L N 0.584 121.807 121.223 -0.000 0.000 2.022 23 L HA -0.092 4.248 4.340 0.000 0.000 0.204 23 L C 2.494 179.362 176.870 -0.002 0.000 1.076 23 L CA 0.825 55.664 54.840 -0.002 0.000 0.749 23 L CB -0.211 41.846 42.059 -0.003 0.000 0.903 23 L HN -0.138 nan 8.230 nan 0.000 0.439 24 K N -0.415 119.983 120.400 -0.002 0.000 2.049 24 K HA -0.275 4.045 4.320 0.000 0.000 0.219 24 K C 1.961 178.560 176.600 -0.002 0.000 1.056 24 K CA 2.491 58.777 56.287 -0.002 0.000 0.946 24 K CB -0.559 31.940 32.500 -0.002 0.000 0.723 24 K HN 0.320 nan 8.250 nan 0.000 0.453 25 T N 0.728 115.281 114.554 -0.001 0.000 2.653 25 T HA -0.239 4.111 4.350 0.000 0.000 0.268 25 T C 1.749 176.448 174.700 -0.001 0.000 1.035 25 T CA 1.831 63.931 62.100 -0.001 0.000 1.154 25 T CB -0.277 68.591 68.868 -0.001 0.000 0.862 25 T HN 0.417 nan 8.240 nan 0.000 0.441 26 E N 0.217 120.416 120.200 -0.002 0.000 2.070 26 E HA -0.190 4.160 4.350 0.000 0.000 0.197 26 E C 2.189 178.788 176.600 -0.003 0.000 1.004 26 E CA 1.156 57.555 56.400 -0.002 0.000 0.805 26 E CB -0.218 29.481 29.700 -0.002 0.000 0.744 26 E HN 0.293 nan 8.360 nan 0.000 0.451 27 L N 0.726 121.947 121.223 -0.003 0.000 2.017 27 L HA -0.157 4.183 4.340 0.000 0.000 0.208 27 L C 2.357 179.225 176.870 -0.003 0.000 1.073 27 L CA 1.466 56.304 54.840 -0.004 0.000 0.745 27 L CB -0.765 41.291 42.059 -0.004 0.000 0.894 27 L HN 0.268 nan 8.230 nan 0.000 0.432 28 L N 0.167 121.388 121.223 -0.002 0.000 2.013 28 L HA -0.267 4.073 4.340 0.000 0.000 0.212 28 L C 2.264 179.132 176.870 -0.002 0.000 1.073 28 L CA 1.883 56.722 54.840 -0.002 0.000 0.753 28 L CB -0.908 41.150 42.059 -0.002 0.000 0.890 28 L HN 0.425 nan 8.230 nan 0.000 0.432 29 N N -0.633 118.066 118.700 -0.002 0.000 2.453 29 N HA -0.099 4.641 4.740 0.000 0.000 0.183 29 N C 1.665 177.174 175.510 -0.002 0.000 1.041 29 N CA 1.122 54.171 53.050 -0.001 0.000 0.900 29 N CB -0.102 38.385 38.487 -0.001 0.000 0.961 29 N HN 0.518 nan 8.380 nan 0.000 0.443 30 A N 1.453 124.272 122.820 -0.002 0.000 1.874 30 A HA -0.015 4.305 4.320 0.000 0.000 0.214 30 A C 2.225 179.807 177.584 -0.002 0.000 1.189 30 A CA 0.735 52.770 52.037 -0.003 0.000 0.615 30 A CB -0.250 18.748 19.000 -0.003 0.000 0.830 30 A HN 0.162 nan 8.150 nan 0.000 0.443 31 R N -0.227 120.272 120.500 -0.002 0.000 2.148 31 R HA 0.025 4.365 4.340 0.000 0.000 0.227 31 R C 2.336 178.634 176.300 -0.002 0.000 1.103 31 R CA 0.944 57.043 56.100 -0.002 0.000 0.983 31 R CB -0.374 29.924 30.300 -0.002 0.000 0.874 31 R HN 0.511 nan 8.270 nan 0.000 0.451 32 A N 0.716 123.535 122.820 -0.002 0.000 1.855 32 A HA -0.104 4.216 4.320 0.000 0.000 0.215 32 A C 2.280 179.863 177.584 -0.001 0.000 1.191 32 A CA 1.347 53.383 52.037 -0.001 0.000 0.613 32 A CB -0.563 18.436 19.000 -0.001 0.000 0.829 32 A HN 0.105 nan 8.150 nan 0.000 0.442 33 V N 0.212 120.125 119.914 -0.001 0.000 2.594 33 V HA -0.283 3.837 4.120 0.000 0.000 0.253 33 V C 2.638 178.731 176.094 -0.001 0.000 1.069 33 V CA 2.237 64.537 62.300 -0.001 0.000 1.082 33 V CB -0.827 30.996 31.823 -0.001 0.000 0.680 33 V HN 0.766 nan 8.190 nan 0.000 0.469 34 Q N 0.078 119.877 119.800 -0.002 0.000 2.096 34 Q HA -0.082 4.258 4.340 0.000 0.000 0.197 34 Q C 2.241 178.240 176.000 -0.002 0.000 0.964 34 Q CA 1.375 57.177 55.803 -0.002 0.000 0.838 34 Q CB -0.238 28.499 28.738 -0.002 0.000 0.906 34 Q HN 0.599 nan 8.270 nan 0.000 0.444 35 A N 0.360 123.179 122.820 -0.001 0.000 2.070 35 A HA 0.002 4.322 4.320 0.000 0.000 0.220 35 A C 1.791 179.374 177.584 -0.001 0.000 1.159 35 A CA 1.403 53.439 52.037 -0.001 0.000 0.656 35 A CB -0.396 18.603 19.000 -0.001 0.000 0.800 35 A HN 0.441 nan 8.150 nan 0.000 0.453 36 A N -1.709 121.111 122.820 -0.001 0.000 2.545 36 A HA 0.472 4.792 4.320 0.000 0.000 0.277 36 A C 1.609 179.192 177.584 -0.001 0.000 1.301 36 A CA 0.853 52.890 52.037 -0.001 0.000 0.935 36 A CB -1.059 17.941 19.000 -0.001 0.000 1.093 36 A HN 1.717 nan 8.150 nan 0.000 0.519 37 G N -0.564 108.236 108.800 -0.001 0.000 2.205 37 G HA2 -0.164 3.796 3.960 0.000 0.000 0.269 37 G HA3 -0.164 3.796 3.960 0.000 0.000 0.269 37 G C 0.954 175.854 174.900 -0.001 0.000 0.977 37 G CA 0.512 45.611 45.100 -0.001 0.000 0.652 37 G HN 1.709 nan 8.290 nan 0.000 0.539 38 G N -0.130 108.670 108.800 -0.001 0.000 2.093 38 G HA2 0.444 4.404 3.960 0.000 0.000 0.250 38 G HA3 0.444 4.404 3.960 0.000 0.000 0.250 38 G C 1.197 176.096 174.900 -0.001 0.000 1.056 38 G CA 0.898 45.997 45.100 -0.001 0.000 0.916 38 G HN 1.478 nan 8.290 nan 0.000 0.421 39 A N 5.081 127.900 122.820 -0.001 0.000 1.970 39 A HA 0.144 4.464 4.320 0.000 0.000 0.216 39 A C -0.038 177.545 177.584 -0.001 0.000 1.170 39 A CA 0.638 52.675 52.037 -0.001 0.000 0.645 39 A CB -0.531 18.468 19.000 -0.001 0.000 0.816 39 A HN 0.611 nan 8.150 nan 0.000 0.447 40 P HA 0.107 nan 4.420 nan 0.000 0.238 40 P C -0.669 176.631 177.300 -0.001 0.000 1.679 40 P CA 0.553 63.653 63.100 -0.001 0.000 1.080 40 P CB -0.393 31.307 31.700 -0.001 0.000 1.961 41 E N 1.595 121.794 120.200 -0.001 0.000 2.355 41 E HA 0.502 4.852 4.350 0.000 0.000 0.261 41 E C -0.127 176.471 176.600 -0.002 0.000 0.943 41 E CA -1.029 55.370 56.400 -0.002 0.000 0.806 41 E CB 1.266 30.965 29.700 -0.002 0.000 1.286 41 E HN 0.168 nan 8.360 nan 0.000 0.424 42 N N 1.169 119.868 118.700 -0.003 0.000 3.153 42 N HA 0.109 4.849 4.740 0.000 0.000 0.208 42 N C -2.531 172.977 175.510 -0.004 0.000 1.462 42 N CA -0.624 52.424 53.050 -0.003 0.000 0.754 42 N CB 1.269 39.755 38.487 -0.003 0.000 1.558 42 N HN 0.179 nan 8.380 nan 0.000 0.605 43 P HA -0.168 nan 4.420 nan 0.000 0.223 43 P C 1.430 178.726 177.300 -0.007 0.000 1.138 43 P CA 1.174 64.271 63.100 -0.005 0.000 0.787 43 P CB 0.266 31.964 31.700 -0.004 0.000 0.752 44 G N -0.125 108.670 108.800 -0.007 0.000 2.464 44 G HA2 -0.213 3.747 3.960 0.000 0.000 0.214 44 G HA3 -0.213 3.747 3.960 0.000 0.000 0.214 44 G C 1.629 176.521 174.900 -0.012 0.000 1.218 44 G CA 0.351 45.445 45.100 -0.010 0.000 0.794 44 G HN 0.192 nan 8.290 nan 0.000 0.542 45 R N -0.246 120.247 120.500 -0.011 0.000 2.091 45 R HA 0.007 4.347 4.340 0.000 0.000 0.238 45 R C 2.541 178.834 176.300 -0.011 0.000 1.136 45 R CA 1.146 57.239 56.100 -0.012 0.000 0.959 45 R CB -0.555 29.740 30.300 -0.009 0.000 0.856 45 R HN 0.418 nan 8.270 nan 0.000 0.437 46 I N 1.096 121.660 120.570 -0.009 0.000 2.623 46 I HA -0.321 3.849 4.170 0.000 0.000 0.261 46 I C 2.204 178.316 176.117 -0.009 0.000 1.204 46 I CA 1.411 62.706 61.300 -0.008 0.000 1.444 46 I CB 0.031 38.027 38.000 -0.006 0.000 1.094 46 I HN 0.142 nan 8.210 nan 0.000 0.451 47 K N -0.205 120.188 120.400 -0.011 0.000 2.329 47 K HA -0.033 4.287 4.320 0.000 0.000 0.198 47 K C 1.829 178.419 176.600 -0.016 0.000 1.085 47 K CA 0.117 56.397 56.287 -0.012 0.000 0.961 47 K CB 0.175 32.668 32.500 -0.012 0.000 0.971 47 K HN 0.103 nan 8.250 nan 0.000 0.502 48 E N 1.423 121.611 120.200 -0.019 0.000 2.106 48 E HA -0.127 4.223 4.350 0.000 0.000 0.192 48 E C 2.044 178.630 176.600 -0.024 0.000 0.984 48 E CA 0.674 57.058 56.400 -0.026 0.000 0.806 48 E CB -0.090 29.591 29.700 -0.032 0.000 0.750 48 E HN 0.323 nan 8.360 nan 0.000 0.458 49 L N 0.585 121.798 121.223 -0.018 0.000 2.043 49 L HA -0.226 4.114 4.340 0.000 0.000 0.212 49 L C 2.635 179.497 176.870 -0.013 0.000 1.075 49 L CA 1.366 56.197 54.840 -0.014 0.000 0.752 49 L CB -0.218 41.835 42.059 -0.010 0.000 0.891 49 L HN 0.082 nan 8.230 nan 0.000 0.432 50 R N -0.241 120.252 120.500 -0.013 0.000 2.066 50 R HA -0.148 4.192 4.340 0.000 0.000 0.232 50 R C 2.296 178.589 176.300 -0.013 0.000 1.131 50 R CA 1.199 57.293 56.100 -0.011 0.000 0.955 50 R CB -0.247 30.047 30.300 -0.010 0.000 0.851 50 R HN 0.324 nan 8.270 nan 0.000 0.432 51 K N 0.480 120.870 120.400 -0.017 0.000 2.097 51 K HA -0.069 4.251 4.320 0.000 0.000 0.206 51 K C 2.189 178.776 176.600 -0.021 0.000 1.049 51 K CA 1.173 57.448 56.287 -0.020 0.000 0.933 51 K CB -0.122 32.362 32.500 -0.026 0.000 0.717 51 K HN 0.145 nan 8.250 nan 0.000 0.442 52 A N 1.842 124.648 122.820 -0.023 0.000 1.851 52 A HA -0.184 4.136 4.320 0.000 0.000 0.216 52 A C 2.110 179.686 177.584 -0.013 0.000 1.195 52 A CA 1.482 53.506 52.037 -0.022 0.000 0.622 52 A CB -0.720 18.267 19.000 -0.021 0.000 0.831 52 A HN 0.194 nan 8.150 nan 0.000 0.444 53 I N -0.229 120.335 120.570 -0.011 0.000 2.423 53 I HA -0.292 3.878 4.170 0.000 0.000 0.254 53 I C 2.838 178.952 176.117 -0.006 0.000 1.151 53 I CA 0.969 62.265 61.300 -0.007 0.000 1.421 53 I CB -0.325 37.671 38.000 -0.006 0.000 1.079 53 I HN 0.391 nan 8.210 nan 0.000 0.431 54 A N 0.897 123.712 122.820 -0.008 0.000 1.872 54 A HA -0.137 4.183 4.320 0.000 0.000 0.214 54 A C 2.396 179.978 177.584 -0.005 0.000 1.187 54 A CA 1.064 53.097 52.037 -0.006 0.000 0.614 54 A CB -0.433 18.563 19.000 -0.007 0.000 0.826 54 A HN 0.242 nan 8.150 nan 0.000 0.442 55 R N -0.260 120.236 120.500 -0.007 0.000 2.097 55 R HA -0.130 4.210 4.340 0.000 0.000 0.236 55 R C 2.044 178.343 176.300 -0.000 0.000 1.135 55 R CA 1.940 58.038 56.100 -0.004 0.000 0.934 55 R CB -0.663 29.633 30.300 -0.007 0.000 0.846 55 R HN 0.560 nan 8.270 nan 0.000 0.431 56 I N 1.037 121.607 120.570 -0.000 0.000 2.113 56 I HA -0.389 3.781 4.170 0.000 0.000 0.242 56 I C 2.264 178.382 176.117 0.002 0.000 1.064 56 I CA 1.679 62.980 61.300 0.002 0.000 1.320 56 I CB -0.365 37.636 38.000 0.002 0.000 1.028 56 I HN 0.223 nan 8.210 nan 0.000 0.406 57 K N 0.029 120.429 120.400 0.000 0.000 2.147 57 K HA -0.144 4.176 4.320 0.000 0.000 0.205 57 K C 2.037 178.637 176.600 0.001 0.000 1.049 57 K CA 1.859 58.146 56.287 0.000 0.000 0.936 57 K CB -0.235 32.264 32.500 -0.001 0.000 0.722 57 K HN 0.372 nan 8.250 nan 0.000 0.446 58 T N 1.408 115.963 114.554 0.001 0.000 2.821 58 T HA -0.056 4.294 4.350 0.000 0.000 0.267 58 T C 1.744 176.445 174.700 0.003 0.000 1.046 58 T CA 0.813 62.914 62.100 0.001 0.000 1.139 58 T CB 0.014 68.883 68.868 0.001 0.000 0.871 58 T HN 0.056 nan 8.240 nan 0.000 0.454 59 I N 1.612 122.184 120.570 0.004 0.000 2.277 59 I HA -0.059 4.111 4.170 0.000 0.000 0.243 59 I C 2.563 178.682 176.117 0.004 0.000 1.094 59 I CA 1.144 62.447 61.300 0.005 0.000 1.393 59 I CB -1.340 36.665 38.000 0.007 0.000 1.078 59 I HN 0.343 nan 8.210 nan 0.000 0.417 60 Q N 0.633 120.435 119.800 0.004 0.000 2.197 60 Q HA -0.184 4.156 4.340 0.000 0.000 0.207 60 Q C 2.218 178.219 176.000 0.002 0.000 0.984 60 Q CA 1.775 57.580 55.803 0.003 0.000 0.869 60 Q CB -0.430 28.310 28.738 0.002 0.000 0.906 60 Q HN 0.624 nan 8.270 nan 0.000 0.426 61 G N 0.755 109.556 108.800 0.002 0.000 2.396 61 G HA2 -0.200 3.760 3.960 0.000 0.000 0.214 61 G HA3 -0.200 3.760 3.960 0.000 0.000 0.214 61 G C 1.137 176.038 174.900 0.002 0.000 1.166 61 G CA 0.184 45.286 45.100 0.002 0.000 0.793 61 G HN 0.269 nan 8.290 nan 0.000 0.533 62 E N 0.344 120.545 120.200 0.003 0.000 2.153 62 E HA -0.100 4.250 4.350 0.000 0.000 0.194 62 E C 1.836 178.438 176.600 0.003 0.000 0.988 62 E CA 0.847 57.248 56.400 0.003 0.000 0.811 62 E CB 0.127 29.829 29.700 0.004 0.000 0.746 62 E HN 0.346 nan 8.360 nan 0.000 0.466 63 E N -0.917 119.285 120.200 0.003 0.000 2.474 63 E HA 0.067 4.417 4.350 0.000 0.000 0.195 63 E C 1.065 177.667 176.600 0.003 0.000 1.039 63 E CA 0.550 56.952 56.400 0.003 0.000 0.881 63 E CB 0.942 30.644 29.700 0.004 0.000 0.970 63 E HN 0.341 nan 8.360 nan 0.000 0.486 64 G N 1.666 110.467 108.800 0.002 0.000 2.136 64 G HA2 -0.234 3.726 3.960 0.000 0.000 0.242 64 G HA3 -0.234 3.726 3.960 0.000 0.000 0.242 64 G C -0.092 174.809 174.900 0.002 0.000 0.989 64 G CA 0.403 45.504 45.100 0.002 0.000 0.682 64 G HN 0.291 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 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000