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 1q82_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 0.000 174.517 174.700 -0.304 0.000 1.109 1 T CA 0.000 61.941 62.100 -0.265 0.000 1.349 1 T CB 0.000 68.802 68.868 -0.110 0.000 0.612 2 V N 2.090 121.939 119.914 -0.108 0.000 2.660 2 V HA 0.125 4.245 4.120 0.000 0.000 0.257 2 V C 1.204 177.298 176.094 0.001 0.000 1.088 2 V CA 1.724 64.014 62.300 -0.016 0.000 1.106 2 V CB -0.763 31.059 31.823 -0.001 0.000 0.686 2 V HN 0.529 nan 8.190 nan 0.000 0.481 3 L N 0.346 121.516 121.223 -0.088 0.000 2.353 3 L HA 0.555 4.895 4.340 0.000 0.000 0.270 3 L C -0.388 176.423 176.870 -0.100 0.000 1.003 3 L CA -0.584 54.238 54.840 -0.030 0.000 0.862 3 L CB 0.760 42.807 42.059 -0.020 0.000 1.221 3 L HN 0.208 nan 8.230 nan 0.000 0.430 4 H N 2.022 121.092 119.070 -0.000 0.000 2.508 4 H HA 0.348 4.904 4.556 -0.000 0.000 0.358 4 H C 1.228 176.556 175.328 -0.000 0.000 1.212 4 H CA -0.278 55.770 56.048 -0.000 0.000 1.356 4 H CB 1.166 30.928 29.762 -0.000 0.000 1.525 4 H HN 0.361 nan 8.280 nan 0.000 0.578 5 V N 0.845 120.837 119.914 0.130 0.000 2.287 5 V HA -0.289 3.831 4.120 0.000 0.000 0.248 5 V C 2.066 178.196 176.094 0.061 0.000 1.053 5 V CA 1.890 64.231 62.300 0.069 0.000 1.027 5 V CB -0.581 31.273 31.823 0.051 0.000 0.646 5 V HN 0.731 nan 8.190 nan 0.000 0.447 6 Q N 0.011 119.851 119.800 0.066 0.000 2.045 6 Q HA -0.288 4.052 4.340 0.000 0.000 0.206 6 Q C 2.268 178.287 176.000 0.033 0.000 0.991 6 Q CA 2.199 58.022 55.803 0.035 0.000 0.851 6 Q CB -0.355 28.392 28.738 0.014 0.000 0.911 6 Q HN 0.737 nan 8.270 nan 0.000 0.418 7 E N 0.538 120.767 120.200 0.049 0.000 2.130 7 E HA -0.202 4.148 4.350 0.000 0.000 0.196 7 E C 2.006 178.626 176.600 0.033 0.000 0.998 7 E CA 1.081 57.506 56.400 0.041 0.000 0.806 7 E CB -0.269 29.471 29.700 0.066 0.000 0.738 7 E HN 0.426 nan 8.360 nan 0.000 0.459 8 I N 0.661 121.253 120.570 0.036 0.000 2.252 8 I HA -0.219 3.951 4.170 0.000 0.000 0.245 8 I C 2.463 178.590 176.117 0.018 0.000 1.102 8 I CA 1.022 62.337 61.300 0.024 0.000 1.385 8 I CB -0.184 37.829 38.000 0.021 0.000 1.064 8 I HN -0.012 nan 8.210 nan 0.000 0.414 9 R N 0.520 121.031 120.500 0.019 0.000 2.189 9 R HA -0.106 4.234 4.340 0.000 0.000 0.218 9 R C 1.150 177.456 176.300 0.011 0.000 1.074 9 R CA 0.861 56.968 56.100 0.013 0.000 0.991 9 R CB -0.097 30.211 30.300 0.013 0.000 0.883 9 R HN 0.312 nan 8.270 nan 0.000 0.457 10 D N -0.174 120.233 120.400 0.012 0.000 2.349 10 D HA 0.023 4.663 4.640 0.000 0.000 0.224 10 D C 0.465 176.770 176.300 0.008 0.000 1.029 10 D CA 0.647 54.653 54.000 0.008 0.000 0.879 10 D CB 0.262 41.066 40.800 0.008 0.000 0.906 10 D HN 0.180 nan 8.370 nan 0.000 0.528 11 M N -0.265 119.341 119.600 0.009 0.000 2.283 11 M HA 0.134 4.614 4.480 0.000 0.000 0.314 11 M C 0.763 177.067 176.300 0.006 0.000 1.153 11 M CA -0.052 55.253 55.300 0.008 0.000 1.084 11 M CB 1.516 34.121 32.600 0.009 0.000 1.468 11 M HN -0.274 nan 8.290 nan 0.000 0.474 12 T N 0.537 115.094 114.554 0.005 0.000 2.922 12 T HA 0.254 4.604 4.350 0.000 0.000 0.285 12 T C -1.886 172.817 174.700 0.004 0.000 1.005 12 T CA -1.966 60.136 62.100 0.004 0.000 1.061 12 T CB 1.046 69.915 68.868 0.003 0.000 1.007 12 T HN 0.349 nan 8.240 nan 0.000 0.502 13 P HA -0.150 nan 4.420 nan 0.000 0.218 13 P C 1.061 178.363 177.300 0.003 0.000 1.152 13 P CA 1.485 64.587 63.100 0.003 0.000 0.857 13 P CB 0.034 31.735 31.700 0.003 0.000 0.787 14 A N -0.561 122.260 122.820 0.003 0.000 1.968 14 A HA -0.188 4.132 4.320 0.000 0.000 0.217 14 A C 2.059 179.645 177.584 0.003 0.000 1.169 14 A CA 1.420 53.458 52.037 0.003 0.000 0.638 14 A CB -0.918 18.083 19.000 0.002 0.000 0.812 14 A HN 0.211 nan 8.150 nan 0.000 0.446 15 E N -0.504 119.698 120.200 0.004 0.000 2.216 15 E HA -0.099 4.251 4.350 0.000 0.000 0.192 15 E C 2.231 178.834 176.600 0.005 0.000 0.988 15 E CA 0.596 56.999 56.400 0.004 0.000 0.834 15 E CB -0.075 29.628 29.700 0.005 0.000 0.772 15 E HN 0.544 nan 8.360 nan 0.000 0.479 16 R N 0.999 121.501 120.500 0.005 0.000 2.062 16 R HA -0.083 4.257 4.340 0.000 0.000 0.229 16 R C 2.162 178.464 176.300 0.003 0.000 1.128 16 R CA 1.133 57.236 56.100 0.004 0.000 0.960 16 R CB -0.095 30.207 30.300 0.004 0.000 0.855 16 R HN 0.182 nan 8.270 nan 0.000 0.432 17 E N 0.645 120.847 120.200 0.003 0.000 2.077 17 E HA -0.174 4.176 4.350 0.000 0.000 0.193 17 E C 2.034 178.635 176.600 0.002 0.000 0.989 17 E CA 1.193 57.594 56.400 0.002 0.000 0.800 17 E CB -0.096 29.605 29.700 0.002 0.000 0.746 17 E HN 0.355 nan 8.360 nan 0.000 0.452 18 A N 1.343 124.164 122.820 0.002 0.000 1.930 18 A HA -0.202 4.118 4.320 0.000 0.000 0.217 18 A C 2.057 179.643 177.584 0.002 0.000 1.175 18 A CA 1.546 53.584 52.037 0.002 0.000 0.627 18 A CB -0.253 18.748 19.000 0.003 0.000 0.815 18 A HN 0.103 nan 8.150 nan 0.000 0.443 19 E N -0.282 119.920 120.200 0.003 0.000 2.107 19 E HA -0.107 4.243 4.350 0.000 0.000 0.191 19 E C 1.745 178.345 176.600 0.001 0.000 0.982 19 E CA 0.885 57.287 56.400 0.003 0.000 0.809 19 E CB -0.413 29.290 29.700 0.005 0.000 0.756 19 E HN 0.355 nan 8.360 nan 0.000 0.459 20 L N 1.274 122.498 121.223 0.001 0.000 1.955 20 L HA -0.180 4.160 4.340 0.000 0.000 0.213 20 L C 1.584 178.453 176.870 -0.000 0.000 1.072 20 L CA 2.278 57.118 54.840 0.000 0.000 0.755 20 L CB -0.817 41.242 42.059 0.000 0.000 0.888 20 L HN 0.136 nan 8.230 nan 0.000 0.432 21 D N -0.562 119.838 120.400 0.000 0.000 2.354 21 D HA -0.176 4.464 4.640 0.000 0.000 0.216 21 D C 1.570 177.870 176.300 -0.000 0.000 0.970 21 D CA 1.025 55.025 54.000 -0.000 0.000 0.905 21 D CB -0.012 40.788 40.800 0.000 0.000 0.903 21 D HN 0.528 nan 8.370 nan 0.000 0.508 22 D N 0.015 120.415 120.400 0.000 0.000 2.149 22 D HA 0.010 4.650 4.640 0.000 0.000 0.206 22 D C 2.465 178.765 176.300 -0.001 0.000 0.967 22 D CA 0.137 54.137 54.000 0.000 0.000 0.848 22 D CB 0.222 41.023 40.800 0.001 0.000 0.998 22 D HN 0.209 nan 8.370 nan 0.000 0.474 23 L N 1.095 122.317 121.223 -0.001 0.000 2.017 23 L HA -0.174 4.166 4.340 0.000 0.000 0.208 23 L C 2.505 179.373 176.870 -0.003 0.000 1.073 23 L CA 1.171 56.009 54.840 -0.003 0.000 0.745 23 L CB -0.331 41.725 42.059 -0.004 0.000 0.894 23 L HN -0.056 nan 8.230 nan 0.000 0.432 24 K N -0.521 119.877 120.400 -0.003 0.000 2.089 24 K HA -0.211 4.109 4.320 0.000 0.000 0.210 24 K C 2.049 178.648 176.600 -0.002 0.000 1.048 24 K CA 2.095 58.381 56.287 -0.002 0.000 0.926 24 K CB -0.426 32.073 32.500 -0.002 0.000 0.714 24 K HN 0.325 nan 8.250 nan 0.000 0.448 25 T N 0.747 115.300 114.554 -0.002 0.000 2.821 25 T HA -0.148 4.202 4.350 0.000 0.000 0.267 25 T C 1.746 176.445 174.700 -0.002 0.000 1.046 25 T CA 1.193 63.292 62.100 -0.001 0.000 1.139 25 T CB -0.062 68.806 68.868 -0.001 0.000 0.871 25 T HN 0.361 nan 8.240 nan 0.000 0.454 26 E N 0.306 120.505 120.200 -0.002 0.000 2.077 26 E HA -0.126 4.224 4.350 0.000 0.000 0.193 26 E C 2.133 178.731 176.600 -0.003 0.000 0.989 26 E CA 0.750 57.148 56.400 -0.002 0.000 0.800 26 E CB -0.136 29.563 29.700 -0.003 0.000 0.746 26 E HN 0.227 nan 8.360 nan 0.000 0.452 27 L N 0.914 122.135 121.223 -0.004 0.000 1.970 27 L HA -0.188 4.152 4.340 0.000 0.000 0.212 27 L C 2.351 179.219 176.870 -0.003 0.000 1.071 27 L CA 1.564 56.401 54.840 -0.004 0.000 0.751 27 L CB -0.869 41.188 42.059 -0.004 0.000 0.889 27 L HN 0.272 nan 8.230 nan 0.000 0.432 28 L N 0.125 121.346 121.223 -0.003 0.000 2.043 28 L HA -0.254 4.086 4.340 0.000 0.000 0.212 28 L C 2.222 179.091 176.870 -0.002 0.000 1.075 28 L CA 1.877 56.715 54.840 -0.002 0.000 0.752 28 L CB -0.995 41.063 42.059 -0.002 0.000 0.891 28 L HN 0.430 nan 8.230 nan 0.000 0.432 29 N N -0.395 118.304 118.700 -0.002 0.000 2.396 29 N HA -0.068 4.672 4.740 0.000 0.000 0.180 29 N C 1.743 177.252 175.510 -0.002 0.000 1.028 29 N CA 1.177 54.226 53.050 -0.002 0.000 0.893 29 N CB -0.210 38.276 38.487 -0.001 0.000 0.967 29 N HN 0.528 nan 8.380 nan 0.000 0.440 30 A N 1.645 124.463 122.820 -0.002 0.000 1.872 30 A HA -0.046 4.274 4.320 0.000 0.000 0.214 30 A C 2.237 179.820 177.584 -0.002 0.000 1.187 30 A CA 0.817 52.853 52.037 -0.003 0.000 0.614 30 A CB -0.326 18.672 19.000 -0.003 0.000 0.826 30 A HN 0.173 nan 8.150 nan 0.000 0.442 31 R N -0.303 120.196 120.500 -0.003 0.000 2.127 31 R HA -0.093 4.247 4.340 0.000 0.000 0.238 31 R C 2.400 178.699 176.300 -0.002 0.000 1.134 31 R CA 1.147 57.246 56.100 -0.002 0.000 0.975 31 R CB -0.448 29.850 30.300 -0.002 0.000 0.865 31 R HN 0.521 nan 8.270 nan 0.000 0.447 32 A N 0.649 123.468 122.820 -0.002 0.000 1.873 32 A HA -0.104 4.216 4.320 0.000 0.000 0.215 32 A C 2.330 179.913 177.584 -0.001 0.000 1.186 32 A CA 1.302 53.338 52.037 -0.001 0.000 0.616 32 A CB -0.523 18.476 19.000 -0.001 0.000 0.823 32 A HN 0.117 nan 8.150 nan 0.000 0.442 33 V N 0.092 120.005 119.914 -0.001 0.000 2.490 33 V HA -0.287 3.833 4.120 0.000 0.000 0.250 33 V C 2.671 178.764 176.094 -0.001 0.000 1.061 33 V CA 2.295 64.594 62.300 -0.001 0.000 1.064 33 V CB -0.686 31.136 31.823 -0.001 0.000 0.670 33 V HN 0.777 nan 8.190 nan 0.000 0.461 34 Q N -0.174 119.625 119.800 -0.002 0.000 2.096 34 Q HA -0.085 4.255 4.340 0.000 0.000 0.197 34 Q C 2.227 178.226 176.000 -0.002 0.000 0.964 34 Q CA 1.377 57.178 55.803 -0.002 0.000 0.838 34 Q CB -0.223 28.514 28.738 -0.002 0.000 0.906 34 Q HN 0.602 nan 8.270 nan 0.000 0.444 35 A N 0.391 123.210 122.820 -0.001 0.000 2.070 35 A HA 0.008 4.328 4.320 0.000 0.000 0.220 35 A C 1.783 179.367 177.584 -0.001 0.000 1.159 35 A CA 1.356 53.392 52.037 -0.001 0.000 0.656 35 A CB -0.401 18.598 19.000 -0.001 0.000 0.800 35 A HN 0.437 nan 8.150 nan 0.000 0.453 36 A N -1.392 121.428 122.820 -0.001 0.000 2.577 36 A HA 0.468 4.788 4.320 0.000 0.000 0.280 36 A C 1.548 179.131 177.584 -0.001 0.000 1.331 36 A CA 0.770 52.807 52.037 -0.001 0.000 0.935 36 A CB -1.190 17.809 19.000 -0.001 0.000 1.082 36 A HN 1.712 nan 8.150 nan 0.000 0.525 37 G N -0.581 108.219 108.800 -0.001 0.000 2.212 37 G HA2 -0.153 3.807 3.960 0.000 0.000 0.267 37 G HA3 -0.153 3.807 3.960 0.000 0.000 0.267 37 G C 0.775 175.675 174.900 -0.001 0.000 1.002 37 G CA 0.424 45.523 45.100 -0.001 0.000 0.729 37 G HN 1.514 nan 8.290 nan 0.000 0.517 38 G N -0.700 108.099 108.800 -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 1.036 175.935 174.900 -0.001 0.000 1.272 38 G CA 0.509 45.609 45.100 -0.001 0.000 0.921 38 G HN 1.336 nan 8.290 nan 0.000 0.495 39 A N 4.595 127.415 122.820 -0.001 0.000 2.147 39 A HA 0.236 4.556 4.320 0.000 0.000 0.211 39 A C 0.177 177.760 177.584 -0.001 0.000 1.160 39 A CA 0.325 52.361 52.037 -0.001 0.000 0.781 39 A CB -0.201 18.799 19.000 -0.001 0.000 0.842 39 A HN 0.565 nan 8.150 nan 0.000 0.475 40 P HA -0.022 nan 4.420 nan 0.000 0.288 40 P C -0.180 177.120 177.300 -0.001 0.000 1.448 40 P CA 0.217 63.317 63.100 -0.001 0.000 0.764 40 P CB -0.537 31.162 31.700 -0.001 0.000 1.472 41 E N 1.020 121.219 120.200 -0.001 0.000 2.416 41 E HA 0.155 4.505 4.350 0.000 0.000 0.254 41 E C 0.460 177.059 176.600 -0.002 0.000 1.241 41 E CA 0.015 56.414 56.400 -0.002 0.000 0.969 41 E CB 0.180 29.878 29.700 -0.002 0.000 0.999 41 E HN 0.094 nan 8.360 nan 0.000 0.481 42 N N 0.585 119.284 118.700 -0.003 0.000 2.725 42 N HA 0.089 4.829 4.740 0.000 0.000 0.225 42 N C -2.413 173.094 175.510 -0.004 0.000 1.465 42 N CA -0.498 52.550 53.050 -0.003 0.000 0.830 42 N CB 1.014 39.499 38.487 -0.003 0.000 1.460 42 N HN 0.190 nan 8.380 nan 0.000 0.538 43 P HA -0.251 nan 4.420 nan 0.000 0.229 43 P C 1.540 178.836 177.300 -0.006 0.000 1.152 43 P CA 1.932 65.029 63.100 -0.005 0.000 0.915 43 P CB 0.141 31.839 31.700 -0.004 0.000 0.784 44 G N -1.340 107.456 108.800 -0.007 0.000 2.462 44 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 44 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 44 G C 1.652 176.545 174.900 -0.011 0.000 1.121 44 G CA 0.719 45.813 45.100 -0.009 0.000 0.758 44 G HN 0.299 nan 8.290 nan 0.000 0.559 45 R N -0.643 119.851 120.500 -0.010 0.000 2.075 45 R HA 0.256 4.596 4.340 0.000 0.000 0.220 45 R C 2.468 178.762 176.300 -0.011 0.000 1.118 45 R CA 0.454 56.547 56.100 -0.011 0.000 0.986 45 R CB -0.376 29.919 30.300 -0.009 0.000 0.884 45 R HN 0.404 nan 8.270 nan 0.000 0.439 46 I N 1.721 122.286 120.570 -0.009 0.000 2.502 46 I HA -0.323 3.847 4.170 0.000 0.000 0.258 46 I C 2.248 178.359 176.117 -0.009 0.000 1.172 46 I CA 1.469 62.764 61.300 -0.008 0.000 1.430 46 I CB 0.020 38.017 38.000 -0.006 0.000 1.086 46 I HN 0.100 nan 8.210 nan 0.000 0.440 47 K N 0.322 120.715 120.400 -0.010 0.000 2.098 47 K HA -0.136 4.184 4.320 0.000 0.000 0.203 47 K C 1.919 178.510 176.600 -0.016 0.000 1.051 47 K CA 0.859 57.139 56.287 -0.012 0.000 0.957 47 K CB 0.032 32.525 32.500 -0.011 0.000 0.738 47 K HN 0.224 nan 8.250 nan 0.000 0.447 48 E N 1.270 121.459 120.200 -0.019 0.000 2.106 48 E HA -0.157 4.193 4.350 0.000 0.000 0.192 48 E C 2.104 178.691 176.600 -0.023 0.000 0.984 48 E CA 0.784 57.169 56.400 -0.025 0.000 0.806 48 E CB -0.193 29.489 29.700 -0.030 0.000 0.750 48 E HN 0.348 nan 8.360 nan 0.000 0.458 49 L N 0.503 121.716 121.223 -0.017 0.000 2.081 49 L HA -0.229 4.111 4.340 0.000 0.000 0.212 49 L C 2.646 179.508 176.870 -0.013 0.000 1.080 49 L CA 1.370 56.201 54.840 -0.014 0.000 0.754 49 L CB -0.252 41.801 42.059 -0.010 0.000 0.893 49 L HN 0.082 nan 8.230 nan 0.000 0.433 50 R N -0.249 120.243 120.500 -0.013 0.000 2.066 50 R HA -0.137 4.203 4.340 0.000 0.000 0.232 50 R C 2.326 178.618 176.300 -0.013 0.000 1.131 50 R CA 1.150 57.243 56.100 -0.011 0.000 0.955 50 R CB -0.225 30.069 30.300 -0.010 0.000 0.851 50 R HN 0.314 nan 8.270 nan 0.000 0.432 51 K N 0.507 120.897 120.400 -0.017 0.000 2.057 51 K HA -0.086 4.234 4.320 0.000 0.000 0.207 51 K C 2.205 178.792 176.600 -0.021 0.000 1.049 51 K CA 1.327 57.602 56.287 -0.020 0.000 0.931 51 K CB -0.156 32.329 32.500 -0.025 0.000 0.714 51 K HN 0.144 nan 8.250 nan 0.000 0.440 52 A N 1.642 124.447 122.820 -0.024 0.000 1.883 52 A HA -0.168 4.152 4.320 0.000 0.000 0.217 52 A C 2.103 179.679 177.584 -0.014 0.000 1.186 52 A CA 1.361 53.384 52.037 -0.023 0.000 0.624 52 A CB -0.623 18.362 19.000 -0.024 0.000 0.822 52 A HN 0.188 nan 8.150 nan 0.000 0.444 53 I N -0.327 120.236 120.570 -0.011 0.000 2.286 53 I HA -0.291 3.879 4.170 0.000 0.000 0.248 53 I C 2.967 179.080 176.117 -0.007 0.000 1.115 53 I CA 1.000 62.295 61.300 -0.007 0.000 1.392 53 I CB -0.422 37.574 38.000 -0.007 0.000 1.065 53 I HN 0.385 nan 8.210 nan 0.000 0.418 54 A N 1.149 123.965 122.820 -0.008 0.000 1.858 54 A HA -0.204 4.116 4.320 0.000 0.000 0.216 54 A C 2.421 180.002 177.584 -0.006 0.000 1.190 54 A CA 1.464 53.496 52.037 -0.007 0.000 0.617 54 A CB -0.580 18.415 19.000 -0.008 0.000 0.827 54 A HN 0.299 nan 8.150 nan 0.000 0.443 55 R N -0.407 120.088 120.500 -0.008 0.000 2.082 55 R HA -0.134 4.206 4.340 0.000 0.000 0.234 55 R C 2.101 178.400 176.300 -0.002 0.000 1.136 55 R CA 1.785 57.882 56.100 -0.005 0.000 0.935 55 R CB -0.739 29.555 30.300 -0.009 0.000 0.842 55 R HN 0.584 nan 8.270 nan 0.000 0.430 56 I N 1.227 121.796 120.570 -0.002 0.000 2.118 56 I HA -0.348 3.822 4.170 0.000 0.000 0.241 56 I C 2.393 178.511 176.117 0.001 0.000 1.070 56 I CA 1.630 62.930 61.300 0.001 0.000 1.327 56 I CB -0.420 37.580 38.000 0.000 0.000 1.034 56 I HN 0.202 nan 8.210 nan 0.000 0.405 57 K N 0.225 120.625 120.400 -0.001 0.000 2.103 57 K HA -0.166 4.154 4.320 0.000 0.000 0.207 57 K C 2.104 178.705 176.600 0.000 0.000 1.048 57 K CA 2.023 58.310 56.287 -0.000 0.000 0.930 57 K CB -0.309 32.190 32.500 -0.001 0.000 0.716 57 K HN 0.392 nan 8.250 nan 0.000 0.444 58 T N 1.730 116.284 114.554 0.000 0.000 2.746 58 T HA -0.097 4.253 4.350 0.000 0.000 0.267 58 T C 1.834 176.536 174.700 0.002 0.000 1.039 58 T CA 0.971 63.071 62.100 0.001 0.000 1.142 58 T CB -0.061 68.807 68.868 0.001 0.000 0.866 58 T HN 0.055 nan 8.240 nan 0.000 0.444 59 I N 1.775 122.347 120.570 0.003 0.000 2.202 59 I HA -0.128 4.042 4.170 0.000 0.000 0.242 59 I C 2.572 178.692 176.117 0.004 0.000 1.091 59 I CA 1.325 62.628 61.300 0.005 0.000 1.368 59 I CB -1.467 36.537 38.000 0.007 0.000 1.058 59 I HN 0.373 nan 8.210 nan 0.000 0.410 60 Q N 0.528 120.330 119.800 0.003 0.000 2.197 60 Q HA -0.186 4.154 4.340 0.000 0.000 0.207 60 Q C 2.268 178.269 176.000 0.002 0.000 0.984 60 Q CA 1.738 57.543 55.803 0.003 0.000 0.869 60 Q CB -0.450 28.290 28.738 0.002 0.000 0.906 60 Q HN 0.652 nan 8.270 nan 0.000 0.426 61 G N 0.840 109.642 108.800 0.002 0.000 2.408 61 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 61 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 61 G C 1.092 175.993 174.900 0.002 0.000 1.156 61 G CA 0.338 45.439 45.100 0.002 0.000 0.793 61 G HN 0.304 nan 8.290 nan 0.000 0.535 62 E N 0.648 120.850 120.200 0.003 0.000 2.072 62 E HA -0.095 4.255 4.350 0.000 0.000 0.191 62 E C 2.261 178.863 176.600 0.003 0.000 0.985 62 E CA 0.936 57.337 56.400 0.003 0.000 0.801 62 E CB -0.036 29.666 29.700 0.004 0.000 0.750 62 E HN 0.339 nan 8.360 nan 0.000 0.452 63 E N -0.368 119.834 120.200 0.003 0.000 2.358 63 E HA -0.043 4.307 4.350 0.000 0.000 0.195 63 E C 1.321 177.923 176.600 0.002 0.000 1.010 63 E CA 0.836 57.238 56.400 0.003 0.000 0.856 63 E CB 0.377 30.079 29.700 0.004 0.000 0.795 63 E HN 0.424 nan 8.360 nan 0.000 0.504 64 G N 1.594 110.395 108.800 0.002 0.000 2.134 64 G HA2 -0.204 3.756 3.960 0.000 0.000 0.209 64 G HA3 -0.204 3.756 3.960 0.000 0.000 0.209 64 G C -0.381 174.520 174.900 0.002 0.000 0.993 64 G CA 0.122 45.223 45.100 0.002 0.000 0.669 64 G HN 0.325 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