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 2wz7_1_D DATA FIRST_RESID 2 DATA SEQUENCE GSVEDRVTQL ERISNAHSQL LTQLQQQLSD NQSDIDSLRG QIQENQYQLN DATA SEQUENCE QVVERQKQIL LQIDSLS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.898 174.900 -0.003 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 S N 0.982 116.680 115.700 -0.003 0.000 2.579 3 S HA 0.407 4.877 4.470 -0.000 0.000 0.275 3 S C 1.552 176.150 174.600 -0.004 0.000 1.345 3 S CA 0.223 58.421 58.200 -0.003 0.000 1.031 3 S CB 1.807 65.005 63.200 -0.003 0.000 0.892 3 S HN 0.488 nan 8.310 nan 0.000 0.529 4 V N 2.145 122.057 119.914 -0.003 0.000 2.343 4 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 4 V C 2.557 178.648 176.094 -0.005 0.000 1.051 4 V CA 2.326 64.624 62.300 -0.003 0.000 1.036 4 V CB -1.312 30.509 31.823 -0.003 0.000 0.654 4 V HN 0.889 nan 8.190 nan 0.000 0.451 5 E N 0.051 120.249 120.200 -0.004 0.000 2.110 5 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 5 E C 1.951 178.547 176.600 -0.007 0.000 0.988 5 E CA 1.435 57.832 56.400 -0.005 0.000 0.804 5 E CB -0.306 29.391 29.700 -0.005 0.000 0.745 5 E HN 0.563 nan 8.360 nan 0.000 0.458 6 D N -0.092 120.304 120.400 -0.006 0.000 2.117 6 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 6 D C 1.938 178.232 176.300 -0.009 0.000 0.982 6 D CA 0.896 54.892 54.000 -0.008 0.000 0.828 6 D CB -0.065 40.731 40.800 -0.006 0.000 0.967 6 D HN 0.084 nan 8.370 nan 0.000 0.464 7 R N 0.293 120.788 120.500 -0.008 0.000 2.073 7 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 7 R C 2.381 178.674 176.300 -0.012 0.000 1.134 7 R CA 0.668 56.763 56.100 -0.009 0.000 0.952 7 R CB -0.766 29.530 30.300 -0.006 0.000 0.850 7 R HN 0.042 nan 8.270 nan 0.000 0.433 8 V N 1.395 121.303 119.914 -0.010 0.000 2.380 8 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 8 V C 1.666 177.751 176.094 -0.016 0.000 1.063 8 V CA 2.564 64.857 62.300 -0.012 0.000 1.055 8 V CB -0.434 31.384 31.823 -0.008 0.000 0.657 8 V HN 0.507 nan 8.190 nan 0.000 0.455 9 T N -0.928 113.618 114.554 -0.015 0.000 2.737 9 T HA -0.210 4.140 4.350 -0.000 0.000 0.265 9 T C 1.914 176.600 174.700 -0.023 0.000 1.038 9 T CA 1.396 63.486 62.100 -0.017 0.000 1.144 9 T CB -0.384 68.476 68.868 -0.014 0.000 0.866 9 T HN 0.405 nan 8.240 nan 0.000 0.434 10 Q N 0.907 120.693 119.800 -0.023 0.000 2.030 10 Q HA -0.009 4.331 4.340 -0.000 0.000 0.204 10 Q C 2.479 178.453 176.000 -0.044 0.000 0.986 10 Q CA 1.372 57.157 55.803 -0.030 0.000 0.843 10 Q CB -0.802 27.921 28.738 -0.024 0.000 0.904 10 Q HN 0.514 nan 8.270 nan 0.000 0.420 11 L N 0.502 121.702 121.223 -0.038 0.000 2.079 11 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 11 L C 2.275 179.109 176.870 -0.059 0.000 1.081 11 L CA 1.304 56.116 54.840 -0.046 0.000 0.752 11 L CB -0.277 41.766 42.059 -0.027 0.000 0.896 11 L HN 0.294 nan 8.230 nan 0.000 0.433 12 E N -0.760 119.414 120.200 -0.044 0.000 2.106 12 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 12 E C 2.285 178.852 176.600 -0.054 0.000 0.984 12 E CA 0.575 56.951 56.400 -0.041 0.000 0.806 12 E CB -0.016 29.669 29.700 -0.026 0.000 0.750 12 E HN 0.296 nan 8.360 nan 0.000 0.458 13 R N 0.905 121.369 120.500 -0.059 0.000 2.073 13 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 13 R C 2.194 178.434 176.300 -0.101 0.000 1.120 13 R CA 1.018 57.081 56.100 -0.061 0.000 0.967 13 R CB -0.139 30.132 30.300 -0.049 0.000 0.862 13 R HN 0.172 nan 8.270 nan 0.000 0.436 14 I N 0.155 120.636 120.570 -0.148 0.000 2.252 14 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 14 I C 2.573 178.448 176.117 -0.403 0.000 1.102 14 I CA 1.070 62.197 61.300 -0.289 0.000 1.385 14 I CB -0.379 37.448 38.000 -0.289 0.000 1.064 14 I HN 0.206 nan 8.210 nan 0.000 0.414 15 S N 1.079 116.638 115.700 -0.236 0.000 2.365 15 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 15 S C 1.914 176.474 174.600 -0.068 0.000 1.039 15 S CA 1.872 59.993 58.200 -0.132 0.000 1.033 15 S CB -0.319 62.849 63.200 -0.053 0.000 0.887 15 S HN 0.407 nan 8.310 nan 0.000 0.447 16 N N 1.540 120.203 118.700 -0.063 0.000 2.084 16 N HA -0.021 4.719 4.740 -0.000 0.000 0.190 16 N C 1.992 177.496 175.510 -0.009 0.000 1.030 16 N CA 1.369 54.404 53.050 -0.024 0.000 0.849 16 N CB -0.975 37.498 38.487 -0.024 0.000 1.012 16 N HN 0.487 nan 8.380 nan 0.000 0.423 17 A N 1.225 124.022 122.820 -0.038 0.000 1.892 17 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 17 A C 1.899 179.545 177.584 0.103 0.000 1.188 17 A CA 1.679 53.719 52.037 0.005 0.000 0.631 17 A CB -1.197 17.789 19.000 -0.023 0.000 0.822 17 A HN 0.516 nan 8.150 nan 0.000 0.447 18 H N -0.872 118.198 119.070 0.000 0.000 2.353 18 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 18 H C 2.590 177.918 175.328 0.000 0.000 1.090 18 H CA 0.996 57.044 56.048 0.000 0.000 1.327 18 H CB 0.052 29.814 29.762 0.000 0.000 1.383 18 H HN 0.514 nan 8.280 nan 0.000 0.508 19 S N 0.595 116.371 115.700 0.127 0.000 2.383 19 S HA -0.195 4.274 4.470 -0.000 0.000 0.229 19 S C 2.040 176.668 174.600 0.047 0.000 1.030 19 S CA 1.285 59.524 58.200 0.066 0.000 1.002 19 S CB -0.139 63.085 63.200 0.041 0.000 0.829 19 S HN 0.452 nan 8.310 nan 0.000 0.467 20 Q N 0.534 120.363 119.800 0.047 0.000 2.049 20 Q HA 0.092 4.432 4.340 -0.000 0.000 0.198 20 Q C 2.199 178.218 176.000 0.033 0.000 0.971 20 Q CA 0.922 56.745 55.803 0.032 0.000 0.833 20 Q CB -0.313 28.441 28.738 0.026 0.000 0.896 20 Q HN 0.405 nan 8.270 nan 0.000 0.434 21 L N 0.291 121.543 121.223 0.047 0.000 2.013 21 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 21 L C 2.257 179.136 176.870 0.015 0.000 1.073 21 L CA 1.236 56.096 54.840 0.033 0.000 0.753 21 L CB -0.511 41.575 42.059 0.045 0.000 0.890 21 L HN 0.249 nan 8.230 nan 0.000 0.432 22 L N -0.952 120.281 121.223 0.017 0.000 2.042 22 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 22 L C 2.610 179.484 176.870 0.006 0.000 1.076 22 L CA 1.706 56.548 54.840 0.004 0.000 0.749 22 L CB -0.882 41.182 42.059 0.008 0.000 0.893 22 L HN 0.335 nan 8.230 nan 0.000 0.432 23 T N -1.198 113.363 114.554 0.012 0.000 2.746 23 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 23 T C 1.887 176.591 174.700 0.006 0.000 1.039 23 T CA 1.107 63.212 62.100 0.009 0.000 1.142 23 T CB -0.131 68.744 68.868 0.011 0.000 0.866 23 T HN 0.357 nan 8.240 nan 0.000 0.444 24 Q N 0.389 120.193 119.800 0.007 0.000 2.079 24 Q HA 0.026 4.366 4.340 -0.000 0.000 0.200 24 Q C 2.454 178.456 176.000 0.002 0.000 0.974 24 Q CA 0.832 56.638 55.803 0.005 0.000 0.840 24 Q CB -0.701 28.042 28.738 0.007 0.000 0.898 24 Q HN 0.352 nan 8.270 nan 0.000 0.430 25 L N 1.491 122.714 121.223 -0.000 0.000 1.971 25 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 25 L C 2.490 179.358 176.870 -0.003 0.000 1.072 25 L CA 1.932 56.770 54.840 -0.004 0.000 0.758 25 L CB -0.819 41.234 42.059 -0.010 0.000 0.889 25 L HN 0.255 nan 8.230 nan 0.000 0.433 26 Q N -1.447 118.352 119.800 -0.002 0.000 2.096 26 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 26 Q C 2.242 178.241 176.000 -0.001 0.000 0.982 26 Q CA 1.929 57.731 55.803 -0.002 0.000 0.850 26 Q CB -0.209 28.529 28.738 -0.000 0.000 0.901 26 Q HN 0.615 nan 8.270 nan 0.000 0.422 27 Q N 0.190 119.990 119.800 0.000 0.000 2.084 27 Q HA -0.204 4.135 4.340 -0.000 0.000 0.202 27 Q C 2.050 178.050 176.000 0.000 0.000 0.978 27 Q CA 1.319 57.123 55.803 0.001 0.000 0.844 27 Q CB 0.021 28.760 28.738 0.002 0.000 0.898 27 Q HN 0.422 nan 8.270 nan 0.000 0.426 28 Q N -0.066 119.734 119.800 -0.000 0.000 2.187 28 Q HA -0.100 4.240 4.340 -0.000 0.000 0.199 28 Q C 2.052 178.051 176.000 -0.002 0.000 0.957 28 Q CA 0.512 56.314 55.803 -0.001 0.000 0.857 28 Q CB 0.011 28.748 28.738 -0.001 0.000 0.929 28 Q HN 0.238 nan 8.270 nan 0.000 0.453 29 L N 0.373 121.595 121.223 -0.002 0.000 1.989 29 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 29 L C 2.325 179.194 176.870 -0.002 0.000 1.071 29 L CA 2.287 57.125 54.840 -0.003 0.000 0.749 29 L CB -1.067 40.990 42.059 -0.004 0.000 0.890 29 L HN 0.119 nan 8.230 nan 0.000 0.431 30 S N -0.854 114.845 115.700 -0.002 0.000 2.374 30 S HA -0.247 4.223 4.470 -0.000 0.000 0.227 30 S C 1.773 176.372 174.600 -0.001 0.000 1.037 30 S CA 1.759 59.958 58.200 -0.001 0.000 1.024 30 S CB -0.616 62.584 63.200 -0.001 0.000 0.861 30 S HN 0.644 nan 8.310 nan 0.000 0.456 31 D N 0.979 121.378 120.400 -0.001 0.000 2.097 31 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 31 D C 1.904 178.203 176.300 -0.001 0.000 0.989 31 D CA 1.294 55.294 54.000 -0.001 0.000 0.827 31 D CB -0.843 39.957 40.800 -0.000 0.000 0.966 31 D HN 0.562 nan 8.370 nan 0.000 0.456 32 N N 0.406 119.106 118.700 -0.001 0.000 2.166 32 N HA -0.154 4.585 4.740 -0.000 0.000 0.186 32 N C 1.636 177.145 175.510 -0.001 0.000 1.019 32 N CA 1.119 54.169 53.050 -0.001 0.000 0.856 32 N CB 0.059 38.545 38.487 -0.001 0.000 0.993 32 N HN 0.191 nan 8.380 nan 0.000 0.426 33 Q N -0.635 119.164 119.800 -0.001 0.000 2.124 33 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 33 Q C 1.976 177.975 176.000 -0.001 0.000 0.977 33 Q CA 1.511 57.313 55.803 -0.001 0.000 0.850 33 Q CB -0.011 28.726 28.738 -0.002 0.000 0.901 33 Q HN 0.349 nan 8.270 nan 0.000 0.429 34 S N 1.260 116.959 115.700 -0.001 0.000 2.368 34 S HA -0.148 4.321 4.470 -0.000 0.000 0.225 34 S C 1.321 175.921 174.600 -0.001 0.000 1.030 34 S CA 1.393 59.593 58.200 -0.001 0.000 0.999 34 S CB -0.254 62.945 63.200 -0.001 0.000 0.844 34 S HN 0.354 nan 8.310 nan 0.000 0.459 35 D N 1.624 122.024 120.400 -0.000 0.000 2.117 35 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 35 D C 1.811 178.111 176.300 0.000 0.000 0.987 35 D CA 0.716 54.716 54.000 0.000 0.000 0.829 35 D CB -0.469 40.331 40.800 0.000 0.000 0.961 35 D HN 0.345 nan 8.370 nan 0.000 0.460 36 I N 1.284 121.854 120.570 0.000 0.000 2.118 36 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 36 I C 1.828 177.946 176.117 0.000 0.000 1.070 36 I CA 1.337 62.637 61.300 0.000 0.000 1.327 36 I CB -0.209 37.790 38.000 -0.000 0.000 1.034 36 I HN -0.071 nan 8.210 nan 0.000 0.405 37 D N 0.347 120.746 120.400 -0.001 0.000 2.144 37 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 37 D C 2.393 178.692 176.300 -0.001 0.000 0.978 37 D CA 1.253 55.252 54.000 -0.001 0.000 0.833 37 D CB -0.142 40.657 40.800 -0.002 0.000 0.961 37 D HN 0.245 nan 8.370 nan 0.000 0.470 38 S N 0.681 116.381 115.700 -0.000 0.000 2.368 38 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 38 S C 1.857 176.458 174.600 0.002 0.000 1.029 38 S CA 0.227 58.427 58.200 -0.000 0.000 0.988 38 S CB -0.182 63.018 63.200 0.000 0.000 0.838 38 S HN 0.139 nan 8.310 nan 0.000 0.462 39 L N 2.487 123.712 121.223 0.002 0.000 2.046 39 L HA -0.009 4.330 4.340 -0.000 0.000 0.208 39 L C 2.330 179.203 176.870 0.005 0.000 1.077 39 L CA 1.732 56.574 54.840 0.004 0.000 0.747 39 L CB -0.681 41.380 42.059 0.004 0.000 0.896 39 L HN 0.179 nan 8.230 nan 0.000 0.432 40 R N -0.765 119.737 120.500 0.004 0.000 2.091 40 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 40 R C 2.159 178.462 176.300 0.005 0.000 1.136 40 R CA 1.499 57.602 56.100 0.004 0.000 0.959 40 R CB -0.800 29.502 30.300 0.002 0.000 0.856 40 R HN 0.524 nan 8.270 nan 0.000 0.437 41 G N 0.313 109.114 108.800 0.002 0.000 2.418 41 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 41 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 41 G C 1.312 176.215 174.900 0.005 0.000 1.158 41 G CA 0.737 45.837 45.100 -0.000 0.000 0.771 41 G HN 0.465 nan 8.290 nan 0.000 0.545 42 Q N -0.148 119.656 119.800 0.007 0.000 2.061 42 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 42 Q C 2.550 178.562 176.000 0.020 0.000 0.984 42 Q CA 1.434 57.245 55.803 0.013 0.000 0.846 42 Q CB -0.236 28.508 28.738 0.011 0.000 0.902 42 Q HN 0.580 nan 8.270 nan 0.000 0.421 43 I N 0.491 121.071 120.570 0.017 0.000 2.163 43 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 43 I C 2.481 178.617 176.117 0.032 0.000 1.085 43 I CA 1.454 62.767 61.300 0.022 0.000 1.347 43 I CB -0.332 37.677 38.000 0.016 0.000 1.044 43 I HN 0.293 nan 8.210 nan 0.000 0.408 44 Q N 0.280 120.098 119.800 0.029 0.000 2.061 44 Q HA -0.297 4.042 4.340 -0.000 0.000 0.204 44 Q C 2.193 178.234 176.000 0.068 0.000 0.984 44 Q CA 1.975 57.801 55.803 0.039 0.000 0.846 44 Q CB -0.247 28.501 28.738 0.017 0.000 0.902 44 Q HN 0.350 nan 8.270 nan 0.000 0.421 45 E N 1.140 121.371 120.200 0.052 0.000 2.097 45 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 45 E C 1.525 178.197 176.600 0.120 0.000 1.000 45 E CA 1.808 58.258 56.400 0.084 0.000 0.804 45 E CB -0.311 29.416 29.700 0.046 0.000 0.740 45 E HN 0.308 nan 8.360 nan 0.000 0.454 46 N N -0.406 118.338 118.700 0.073 0.000 2.142 46 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 46 N C 1.763 177.306 175.510 0.054 0.000 1.023 46 N CA 1.603 54.686 53.050 0.056 0.000 0.852 46 N CB -0.057 38.450 38.487 0.033 0.000 0.998 46 N HN 0.222 nan 8.380 nan 0.000 0.424 47 Q N -1.116 118.721 119.800 0.061 0.000 2.077 47 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 47 Q C 1.681 177.721 176.000 0.066 0.000 0.989 47 Q CA 1.848 57.683 55.803 0.053 0.000 0.853 47 Q CB -0.402 28.370 28.738 0.057 0.000 0.907 47 Q HN 0.555 nan 8.270 nan 0.000 0.418 48 Y N 1.622 121.921 120.300 -0.000 0.000 2.128 48 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 48 Y C 2.110 178.010 175.900 -0.000 0.000 1.154 48 Y CA 2.051 60.151 58.100 -0.000 0.000 1.149 48 Y CB -0.113 38.347 38.460 -0.000 0.000 0.976 48 Y HN 0.109 nan 8.280 nan 0.000 0.505 49 Q N -0.117 119.639 119.800 -0.074 0.000 2.079 49 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 49 Q C 2.408 178.329 176.000 -0.132 0.000 0.974 49 Q CA 1.658 57.379 55.803 -0.137 0.000 0.840 49 Q CB -0.337 28.398 28.738 -0.006 0.000 0.898 49 Q HN 0.514 nan 8.270 nan 0.000 0.430 50 L N 1.101 122.281 121.223 -0.071 0.000 1.997 50 L HA -0.301 4.039 4.340 -0.000 0.000 0.216 50 L C 2.143 178.960 176.870 -0.089 0.000 1.074 50 L CA 1.254 56.058 54.840 -0.060 0.000 0.763 50 L CB -0.426 41.616 42.059 -0.028 0.000 0.890 50 L HN 0.325 nan 8.230 nan 0.000 0.434 51 N N -0.554 118.078 118.700 -0.113 0.000 2.104 51 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 51 N C 1.797 177.220 175.510 -0.145 0.000 1.024 51 N CA 1.484 54.465 53.050 -0.115 0.000 0.853 51 N CB -0.245 38.177 38.487 -0.108 0.000 1.008 51 N HN 0.510 nan 8.380 nan 0.000 0.424 52 Q N 0.273 119.932 119.800 -0.235 0.000 2.084 52 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 52 Q C 2.202 178.129 176.000 -0.121 0.000 0.978 52 Q CA 1.041 56.721 55.803 -0.206 0.000 0.844 52 Q CB -0.120 28.444 28.738 -0.291 0.000 0.898 52 Q HN 0.145 nan 8.270 nan 0.000 0.426 53 V N 0.506 120.357 119.914 -0.106 0.000 2.332 53 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 53 V C 2.278 178.341 176.094 -0.052 0.000 1.055 53 V CA 1.520 63.780 62.300 -0.066 0.000 1.038 53 V CB -0.491 31.301 31.823 -0.052 0.000 0.651 53 V HN 0.199 nan 8.190 nan 0.000 0.450 54 V N -0.422 119.459 119.914 -0.055 0.000 2.287 54 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 54 V C 2.469 178.540 176.094 -0.038 0.000 1.053 54 V CA 2.334 64.610 62.300 -0.040 0.000 1.027 54 V CB -0.584 31.217 31.823 -0.037 0.000 0.646 54 V HN 0.537 nan 8.190 nan 0.000 0.447 55 E N -0.351 119.820 120.200 -0.047 0.000 2.150 55 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 55 E C 2.336 178.915 176.600 -0.034 0.000 0.985 55 E CA 0.974 57.351 56.400 -0.039 0.000 0.814 55 E CB -0.160 29.512 29.700 -0.046 0.000 0.752 55 E HN 0.441 nan 8.360 nan 0.000 0.466 56 R N 0.110 120.587 120.500 -0.039 0.000 2.119 56 R HA -0.090 4.250 4.340 -0.000 0.000 0.222 56 R C 2.288 178.574 176.300 -0.023 0.000 1.088 56 R CA 1.351 57.434 56.100 -0.030 0.000 0.984 56 R CB -0.033 30.248 30.300 -0.032 0.000 0.884 56 R HN 0.186 nan 8.270 nan 0.000 0.447 57 Q N 0.663 120.449 119.800 -0.025 0.000 2.084 57 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 57 Q C 1.519 177.509 176.000 -0.016 0.000 0.978 57 Q CA 1.706 57.497 55.803 -0.019 0.000 0.844 57 Q CB 0.081 28.807 28.738 -0.019 0.000 0.898 57 Q HN 0.253 nan 8.270 nan 0.000 0.426 58 K N 0.198 120.587 120.400 -0.017 0.000 2.020 58 K HA -0.272 4.047 4.320 -0.000 0.000 0.212 58 K C 2.221 178.813 176.600 -0.012 0.000 1.050 58 K CA 1.853 58.131 56.287 -0.014 0.000 0.929 58 K CB -0.173 32.318 32.500 -0.015 0.000 0.714 58 K HN 0.224 nan 8.250 nan 0.000 0.443 59 Q N 1.074 120.865 119.800 -0.014 0.000 2.197 59 Q HA -0.149 4.191 4.340 -0.000 0.000 0.207 59 Q C 1.736 177.731 176.000 -0.010 0.000 0.984 59 Q CA 1.514 57.310 55.803 -0.011 0.000 0.869 59 Q CB -0.101 28.630 28.738 -0.012 0.000 0.906 59 Q HN 0.347 nan 8.270 nan 0.000 0.426 60 I N -0.573 119.991 120.570 -0.011 0.000 2.353 60 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 60 I C 1.872 177.985 176.117 -0.008 0.000 1.119 60 I CA 0.598 61.892 61.300 -0.009 0.000 1.417 60 I CB -0.051 37.943 38.000 -0.010 0.000 1.078 60 I HN 0.262 nan 8.210 nan 0.000 0.421 61 L N 0.176 121.394 121.223 -0.008 0.000 2.141 61 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 61 L C 2.390 179.257 176.870 -0.006 0.000 1.094 61 L CA 1.144 55.979 54.840 -0.007 0.000 0.763 61 L CB -0.320 41.734 42.059 -0.008 0.000 0.908 61 L HN 0.327 nan 8.230 nan 0.000 0.437 62 L N -3.191 118.029 121.223 -0.006 0.000 2.209 62 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 62 L C 2.325 179.193 176.870 -0.005 0.000 1.094 62 L CA 1.122 55.959 54.840 -0.005 0.000 0.790 62 L CB -1.085 40.971 42.059 -0.005 0.000 0.932 62 L HN 0.067 nan 8.230 nan 0.000 0.447 63 Q N 0.341 120.138 119.800 -0.005 0.000 2.152 63 Q HA -0.191 4.148 4.340 -0.000 0.000 0.206 63 Q C 2.270 178.268 176.000 -0.004 0.000 0.985 63 Q CA 2.176 57.977 55.803 -0.004 0.000 0.863 63 Q CB -0.189 28.546 28.738 -0.005 0.000 0.904 63 Q HN 0.664 nan 8.270 nan 0.000 0.422 64 I N 0.041 120.608 120.570 -0.004 0.000 2.584 64 I HA -0.189 3.981 4.170 -0.000 0.000 0.255 64 I C 1.126 177.241 176.117 -0.004 0.000 1.145 64 I CA 0.713 62.011 61.300 -0.004 0.000 1.462 64 I CB 0.118 38.116 38.000 -0.004 0.000 1.102 64 I HN 0.162 nan 8.210 nan 0.000 0.433 65 D N 0.068 120.466 120.400 -0.004 0.000 2.178 65 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 65 D C 2.380 178.678 176.300 -0.003 0.000 0.974 65 D CA 1.509 55.507 54.000 -0.003 0.000 0.841 65 D CB -0.061 40.736 40.800 -0.003 0.000 0.953 65 D HN 0.350 nan 8.370 nan 0.000 0.478 66 S N 0.547 116.246 115.700 -0.003 0.000 2.368 66 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 66 S C 2.164 176.763 174.600 -0.002 0.000 1.029 66 S CA 0.513 58.712 58.200 -0.002 0.000 0.988 66 S CB -0.572 62.627 63.200 -0.002 0.000 0.838 66 S HN 0.242 nan 8.310 nan 0.000 0.462 67 L N 1.258 122.480 121.223 -0.002 0.000 2.551 67 L HA 0.142 4.482 4.340 -0.000 0.000 0.228 67 L C 1.255 178.124 176.870 -0.002 0.000 1.153 67 L CA 0.039 54.878 54.840 -0.002 0.000 0.851 67 L CB -0.560 41.497 42.059 -0.002 0.000 0.959 67 L HN 0.179 nan 8.230 nan 0.000 0.451 68 S N 0.000 115.699 115.700 -0.002 0.000 2.498 68 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 68 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 68 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 68 S HN 0.000 nan 8.310 nan 0.000 0.517