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_E 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 0.000 174.899 174.900 -0.002 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 S N 0.106 115.805 115.700 -0.003 0.000 2.572 3 S HA 0.312 4.782 4.470 0.000 0.000 0.279 3 S C 1.573 176.171 174.600 -0.003 0.000 1.341 3 S CA 0.232 58.430 58.200 -0.003 0.000 1.043 3 S CB 1.540 64.738 63.200 -0.003 0.000 0.887 3 S HN 1.125 nan 8.310 nan 0.000 0.516 4 V N 2.369 122.281 119.914 -0.002 0.000 2.370 4 V HA -0.237 3.883 4.120 0.000 0.000 0.252 4 V C 2.746 178.838 176.094 -0.004 0.000 1.068 4 V CA 2.444 64.743 62.300 -0.003 0.000 1.061 4 V CB -1.221 30.601 31.823 -0.002 0.000 0.656 4 V HN 0.976 nan 8.190 nan 0.000 0.455 5 E N -0.246 119.952 120.200 -0.004 0.000 2.049 5 E HA -0.283 4.067 4.350 0.000 0.000 0.198 5 E C 2.007 178.603 176.600 -0.006 0.000 1.007 5 E CA 1.821 58.218 56.400 -0.005 0.000 0.809 5 E CB -0.185 29.513 29.700 -0.004 0.000 0.749 5 E HN 0.648 nan 8.360 nan 0.000 0.450 6 D N -0.196 120.201 120.400 -0.006 0.000 2.097 6 D HA -0.118 4.522 4.640 0.000 0.000 0.197 6 D C 1.967 178.262 176.300 -0.008 0.000 0.984 6 D CA 0.875 54.871 54.000 -0.007 0.000 0.826 6 D CB -0.240 40.557 40.800 -0.006 0.000 0.973 6 D HN 0.096 nan 8.370 nan 0.000 0.460 7 R N 0.358 120.854 120.500 -0.007 0.000 2.159 7 R HA -0.058 4.282 4.340 0.000 0.000 0.237 7 R C 2.204 178.498 176.300 -0.010 0.000 1.131 7 R CA 0.509 56.604 56.100 -0.008 0.000 0.982 7 R CB -0.279 30.018 30.300 -0.005 0.000 0.868 7 R HN 0.139 nan 8.270 nan 0.000 0.453 8 V N 0.131 120.040 119.914 -0.009 0.000 2.488 8 V HA -0.153 3.967 4.120 0.000 0.000 0.246 8 V C 2.089 178.174 176.094 -0.014 0.000 1.046 8 V CA 1.787 64.081 62.300 -0.010 0.000 1.053 8 V CB -0.148 31.671 31.823 -0.007 0.000 0.679 8 V HN 0.335 nan 8.190 nan 0.000 0.458 9 T N -0.679 113.867 114.554 -0.014 0.000 2.708 9 T HA -0.251 4.099 4.350 0.000 0.000 0.266 9 T C 1.898 176.584 174.700 -0.023 0.000 1.037 9 T CA 1.900 63.990 62.100 -0.016 0.000 1.146 9 T CB -0.179 68.681 68.868 -0.013 0.000 0.865 9 T HN 0.382 nan 8.240 nan 0.000 0.435 10 Q N 1.048 120.835 119.800 -0.023 0.000 2.014 10 Q HA -0.058 4.282 4.340 0.000 0.000 0.207 10 Q C 2.160 178.134 176.000 -0.044 0.000 0.993 10 Q CA 1.657 57.442 55.803 -0.030 0.000 0.850 10 Q CB -0.903 27.821 28.738 -0.023 0.000 0.916 10 Q HN 0.502 nan 8.270 nan 0.000 0.417 11 L N 0.262 121.463 121.223 -0.037 0.000 2.103 11 L HA -0.286 4.054 4.340 0.000 0.000 0.215 11 L C 2.364 179.199 176.870 -0.058 0.000 1.080 11 L CA 1.951 56.764 54.840 -0.045 0.000 0.764 11 L CB -0.421 41.624 42.059 -0.024 0.000 0.890 11 L HN 0.381 nan 8.230 nan 0.000 0.435 12 E N -0.834 119.340 120.200 -0.044 0.000 2.150 12 E HA -0.232 4.118 4.350 0.000 0.000 0.193 12 E C 2.237 178.803 176.600 -0.057 0.000 0.985 12 E CA 0.892 57.267 56.400 -0.042 0.000 0.814 12 E CB -0.022 29.662 29.700 -0.027 0.000 0.752 12 E HN 0.386 nan 8.360 nan 0.000 0.466 13 R N 1.032 121.495 120.500 -0.061 0.000 2.055 13 R HA -0.067 4.273 4.340 0.000 0.000 0.226 13 R C 2.223 178.458 176.300 -0.108 0.000 1.135 13 R CA 1.025 57.086 56.100 -0.065 0.000 0.959 13 R CB -0.252 30.020 30.300 -0.048 0.000 0.854 13 R HN 0.083 nan 8.270 nan 0.000 0.431 14 I N 0.912 121.393 120.570 -0.149 0.000 2.208 14 I HA -0.283 3.887 4.170 0.000 0.000 0.245 14 I C 2.588 178.422 176.117 -0.472 0.000 1.097 14 I CA 1.572 62.699 61.300 -0.289 0.000 1.363 14 I CB -0.374 37.464 38.000 -0.269 0.000 1.051 14 I HN 0.324 nan 8.210 nan 0.000 0.413 15 S N 0.794 116.317 115.700 -0.294 0.000 2.400 15 S HA -0.212 4.258 4.470 0.000 0.000 0.232 15 S C 1.641 176.194 174.600 -0.080 0.000 1.025 15 S CA 2.077 60.172 58.200 -0.174 0.000 0.993 15 S CB -0.556 62.606 63.200 -0.064 0.000 0.808 15 S HN 0.504 nan 8.310 nan 0.000 0.478 16 N N 0.854 119.509 118.700 -0.074 0.000 2.188 16 N HA 0.044 4.784 4.740 0.000 0.000 0.184 16 N C 2.040 177.540 175.510 -0.017 0.000 1.018 16 N CA 0.961 53.992 53.050 -0.031 0.000 0.858 16 N CB -0.321 38.149 38.487 -0.028 0.000 0.989 16 N HN 0.464 nan 8.380 nan 0.000 0.426 17 A N 1.048 123.837 122.820 -0.052 0.000 1.902 17 A HA -0.192 4.128 4.320 0.000 0.000 0.217 17 A C 1.674 179.313 177.584 0.091 0.000 1.181 17 A CA 1.355 53.387 52.037 -0.009 0.000 0.623 17 A CB -0.896 18.078 19.000 -0.044 0.000 0.818 17 A HN 0.419 nan 8.150 nan 0.000 0.443 18 H N -0.934 118.136 119.070 -0.000 0.000 2.326 18 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 18 H C 2.597 177.925 175.328 -0.000 0.000 1.081 18 H CA 0.981 57.029 56.048 -0.000 0.000 1.334 18 H CB 0.100 29.862 29.762 -0.000 0.000 1.385 18 H HN 0.501 nan 8.280 nan 0.000 0.504 19 S N 0.618 116.395 115.700 0.128 0.000 2.370 19 S HA -0.196 4.274 4.470 0.000 0.000 0.226 19 S C 2.033 176.661 174.600 0.047 0.000 1.033 19 S CA 1.207 59.447 58.200 0.067 0.000 1.011 19 S CB -0.161 63.064 63.200 0.042 0.000 0.852 19 S HN 0.456 nan 8.310 nan 0.000 0.457 20 Q N 0.009 119.835 119.800 0.044 0.000 2.046 20 Q HA -0.044 4.296 4.340 0.000 0.000 0.200 20 Q C 2.287 178.306 176.000 0.032 0.000 0.975 20 Q CA 0.973 56.794 55.803 0.031 0.000 0.836 20 Q CB -0.344 28.409 28.738 0.025 0.000 0.896 20 Q HN 0.337 nan 8.270 nan 0.000 0.428 21 L N 1.030 122.281 121.223 0.046 0.000 2.012 21 L HA -0.192 4.148 4.340 0.000 0.000 0.210 21 L C 2.053 178.935 176.870 0.020 0.000 1.073 21 L CA 1.596 56.457 54.840 0.036 0.000 0.748 21 L CB -0.743 41.347 42.059 0.052 0.000 0.891 21 L HN 0.214 nan 8.230 nan 0.000 0.431 22 L N -1.146 120.091 121.223 0.023 0.000 2.043 22 L HA -0.305 4.035 4.340 0.000 0.000 0.212 22 L C 2.322 179.197 176.870 0.008 0.000 1.075 22 L CA 2.065 56.910 54.840 0.008 0.000 0.752 22 L CB -0.965 41.102 42.059 0.013 0.000 0.891 22 L HN 0.319 nan 8.230 nan 0.000 0.432 23 T N -1.314 113.248 114.554 0.013 0.000 2.746 23 T HA -0.225 4.125 4.350 0.000 0.000 0.267 23 T C 1.866 176.570 174.700 0.006 0.000 1.039 23 T CA 1.280 63.385 62.100 0.009 0.000 1.142 23 T CB -0.158 68.716 68.868 0.011 0.000 0.866 23 T HN 0.408 nan 8.240 nan 0.000 0.444 24 Q N 0.399 120.204 119.800 0.008 0.000 2.079 24 Q HA 0.055 4.395 4.340 0.000 0.000 0.200 24 Q C 2.386 178.388 176.000 0.003 0.000 0.974 24 Q CA 1.031 56.838 55.803 0.006 0.000 0.840 24 Q CB -0.357 28.386 28.738 0.008 0.000 0.898 24 Q HN 0.475 nan 8.270 nan 0.000 0.430 25 L N 0.225 121.448 121.223 0.001 0.000 2.141 25 L HA -0.192 4.148 4.340 0.000 0.000 0.209 25 L C 2.373 179.241 176.870 -0.003 0.000 1.094 25 L CA 0.954 55.793 54.840 -0.003 0.000 0.763 25 L CB -0.397 41.658 42.059 -0.008 0.000 0.908 25 L HN 0.262 nan 8.230 nan 0.000 0.437 26 Q N -0.197 119.602 119.800 -0.002 0.000 2.030 26 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 26 Q C 2.269 178.269 176.000 -0.001 0.000 0.986 26 Q CA 1.991 57.793 55.803 -0.002 0.000 0.843 26 Q CB -0.136 28.601 28.738 -0.001 0.000 0.904 26 Q HN 0.288 nan 8.270 nan 0.000 0.420 27 Q N 0.741 120.541 119.800 -0.000 0.000 2.045 27 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 27 Q C 1.881 177.880 176.000 -0.001 0.000 0.991 27 Q CA 2.080 57.883 55.803 -0.000 0.000 0.851 27 Q CB -0.158 28.581 28.738 0.001 0.000 0.911 27 Q HN 0.404 nan 8.270 nan 0.000 0.418 28 Q N -0.715 119.084 119.800 -0.001 0.000 2.084 28 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 28 Q C 2.036 178.035 176.000 -0.002 0.000 0.978 28 Q CA 1.351 57.153 55.803 -0.001 0.000 0.844 28 Q CB -0.311 28.426 28.738 -0.001 0.000 0.898 28 Q HN 0.352 nan 8.270 nan 0.000 0.426 29 L N 0.674 121.895 121.223 -0.003 0.000 2.012 29 L HA -0.202 4.138 4.340 0.000 0.000 0.210 29 L C 2.098 178.966 176.870 -0.003 0.000 1.073 29 L CA 1.997 56.835 54.840 -0.003 0.000 0.748 29 L CB -0.743 41.313 42.059 -0.004 0.000 0.891 29 L HN 0.049 nan 8.230 nan 0.000 0.431 30 S N -0.177 115.521 115.700 -0.002 0.000 2.370 30 S HA -0.206 4.264 4.470 0.000 0.000 0.226 30 S C 1.597 176.196 174.600 -0.002 0.000 1.033 30 S CA 1.368 59.566 58.200 -0.002 0.000 1.011 30 S CB -0.703 62.496 63.200 -0.002 0.000 0.852 30 S HN 0.544 nan 8.310 nan 0.000 0.457 31 D N 1.795 122.194 120.400 -0.002 0.000 2.104 31 D HA -0.088 4.552 4.640 0.000 0.000 0.194 31 D C 1.764 178.063 176.300 -0.002 0.000 0.994 31 D CA 0.962 54.961 54.000 -0.002 0.000 0.830 31 D CB -0.632 40.167 40.800 -0.001 0.000 0.959 31 D HN 0.270 nan 8.370 nan 0.000 0.452 32 N N 0.818 119.517 118.700 -0.002 0.000 2.166 32 N HA -0.129 4.611 4.740 0.000 0.000 0.186 32 N C 1.862 177.370 175.510 -0.002 0.000 1.019 32 N CA 0.787 53.836 53.050 -0.002 0.000 0.856 32 N CB -0.267 38.219 38.487 -0.002 0.000 0.993 32 N HN 0.449 nan 8.380 nan 0.000 0.426 33 Q N 0.363 120.162 119.800 -0.003 0.000 2.020 33 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 33 Q C 2.140 178.139 176.000 -0.003 0.000 0.982 33 Q CA 1.480 57.282 55.803 -0.003 0.000 0.838 33 Q CB -0.201 28.535 28.738 -0.003 0.000 0.899 33 Q HN 0.239 nan 8.270 nan 0.000 0.423 34 S N 1.393 117.091 115.700 -0.003 0.000 2.372 34 S HA -0.200 4.271 4.470 0.000 0.000 0.227 34 S C 1.459 176.057 174.600 -0.004 0.000 1.044 34 S CA 1.671 59.868 58.200 -0.003 0.000 1.050 34 S CB -0.422 62.776 63.200 -0.003 0.000 0.901 34 S HN 0.343 nan 8.310 nan 0.000 0.447 35 D N 1.083 121.481 120.400 -0.003 0.000 2.144 35 D HA -0.031 4.609 4.640 0.000 0.000 0.199 35 D C 1.904 178.202 176.300 -0.003 0.000 0.984 35 D CA 0.641 54.639 54.000 -0.003 0.000 0.834 35 D CB -0.275 40.524 40.800 -0.002 0.000 0.955 35 D HN 0.274 nan 8.370 nan 0.000 0.465 36 I N 1.625 122.194 120.570 -0.002 0.000 2.179 36 I HA -0.214 3.956 4.170 0.000 0.000 0.242 36 I C 1.730 177.845 176.117 -0.002 0.000 1.088 36 I CA 1.296 62.595 61.300 -0.002 0.000 1.357 36 I CB -0.834 37.165 38.000 -0.002 0.000 1.051 36 I HN -0.033 nan 8.210 nan 0.000 0.409 37 D N 0.363 120.761 120.400 -0.003 0.000 2.097 37 D HA -0.165 4.475 4.640 0.000 0.000 0.195 37 D C 2.313 178.610 176.300 -0.006 0.000 0.989 37 D CA 1.573 55.570 54.000 -0.004 0.000 0.827 37 D CB -0.366 40.431 40.800 -0.005 0.000 0.966 37 D HN 0.177 nan 8.370 nan 0.000 0.456 38 S N 0.076 115.773 115.700 -0.006 0.000 2.368 38 S HA -0.162 4.308 4.470 0.000 0.000 0.226 38 S C 2.130 176.726 174.600 -0.006 0.000 1.044 38 S CA 0.982 59.178 58.200 -0.007 0.000 1.062 38 S CB -0.414 62.782 63.200 -0.006 0.000 0.931 38 S HN 0.200 nan 8.310 nan 0.000 0.440 39 L N 0.689 121.909 121.223 -0.004 0.000 2.046 39 L HA -0.103 4.237 4.340 0.000 0.000 0.208 39 L C 2.927 179.797 176.870 -0.001 0.000 1.077 39 L CA 1.452 56.291 54.840 -0.002 0.000 0.747 39 L CB -0.597 41.462 42.059 -0.001 0.000 0.896 39 L HN 0.333 nan 8.230 nan 0.000 0.432 40 R N -0.009 120.490 120.500 -0.001 0.000 2.112 40 R HA -0.189 4.151 4.340 0.000 0.000 0.242 40 R C 2.351 178.650 176.300 -0.002 0.000 1.137 40 R CA 1.562 57.661 56.100 -0.000 0.000 0.944 40 R CB -1.024 29.275 30.300 -0.001 0.000 0.857 40 R HN 0.467 nan 8.270 nan 0.000 0.435 41 G N 0.670 109.466 108.800 -0.008 0.000 2.529 41 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 41 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 41 G C 1.313 176.205 174.900 -0.014 0.000 1.177 41 G CA 0.775 45.866 45.100 -0.015 0.000 0.773 41 G HN 0.370 nan 8.290 nan 0.000 0.573 42 Q N -0.697 119.097 119.800 -0.009 0.000 2.050 42 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 42 Q C 2.570 178.573 176.000 0.005 0.000 0.980 42 Q CA 1.325 57.126 55.803 -0.005 0.000 0.840 42 Q CB -0.225 28.511 28.738 -0.002 0.000 0.898 42 Q HN 0.493 nan 8.270 nan 0.000 0.424 43 I N 1.030 121.605 120.570 0.008 0.000 2.226 43 I HA -0.304 3.866 4.170 0.000 0.000 0.245 43 I C 2.003 178.135 176.117 0.025 0.000 1.100 43 I CA 1.604 62.913 61.300 0.015 0.000 1.374 43 I CB -0.104 37.903 38.000 0.012 0.000 1.057 43 I HN 0.210 nan 8.210 nan 0.000 0.413 44 Q N -0.053 119.759 119.800 0.021 0.000 2.124 44 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 44 Q C 2.102 178.135 176.000 0.055 0.000 0.977 44 Q CA 1.647 57.471 55.803 0.036 0.000 0.850 44 Q CB -0.237 28.512 28.738 0.019 0.000 0.901 44 Q HN 0.550 nan 8.270 nan 0.000 0.429 45 E N 0.677 120.887 120.200 0.017 0.000 2.051 45 E HA -0.194 4.156 4.350 0.000 0.000 0.192 45 E C 1.663 178.315 176.600 0.087 0.000 0.991 45 E CA 1.069 57.477 56.400 0.013 0.000 0.799 45 E CB -0.356 29.321 29.700 -0.039 0.000 0.748 45 E HN 0.377 nan 8.360 nan 0.000 0.449 46 N N 0.933 119.668 118.700 0.059 0.000 2.036 46 N HA -0.284 4.456 4.740 0.000 0.000 0.195 46 N C 2.010 177.567 175.510 0.079 0.000 1.037 46 N CA 2.092 55.179 53.050 0.061 0.000 0.855 46 N CB -0.061 38.448 38.487 0.036 0.000 1.033 46 N HN 0.010 nan 8.380 nan 0.000 0.423 47 Q N -0.492 119.354 119.800 0.076 0.000 2.096 47 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 47 Q C 1.954 178.016 176.000 0.104 0.000 0.982 47 Q CA 1.793 57.639 55.803 0.072 0.000 0.850 47 Q CB -0.658 28.115 28.738 0.057 0.000 0.901 47 Q HN 0.700 nan 8.270 nan 0.000 0.422 48 Y N 0.452 120.752 120.300 -0.000 0.000 2.128 48 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 48 Y C 2.020 177.920 175.900 -0.000 0.000 1.154 48 Y CA 2.208 60.308 58.100 -0.000 0.000 1.149 48 Y CB -0.028 38.432 38.460 -0.000 0.000 0.976 48 Y HN 0.260 nan 8.280 nan 0.000 0.505 49 Q N -0.353 119.607 119.800 0.266 0.000 2.119 49 Q HA -0.157 4.183 4.340 0.000 0.000 0.201 49 Q C 2.157 178.171 176.000 0.023 0.000 0.972 49 Q CA 1.361 57.247 55.803 0.139 0.000 0.847 49 Q CB -0.270 28.556 28.738 0.148 0.000 0.903 49 Q HN 0.466 nan 8.270 nan 0.000 0.433 50 L N 1.620 122.861 121.223 0.029 0.000 2.042 50 L HA -0.215 4.125 4.340 0.000 0.000 0.210 50 L C 1.570 178.421 176.870 -0.031 0.000 1.076 50 L CA 1.767 56.609 54.840 0.002 0.000 0.749 50 L CB -0.658 41.408 42.059 0.012 0.000 0.893 50 L HN 0.187 nan 8.230 nan 0.000 0.432 51 N N -0.381 118.284 118.700 -0.059 0.000 2.149 51 N HA -0.222 4.518 4.740 0.000 0.000 0.188 51 N C 1.772 177.210 175.510 -0.120 0.000 1.019 51 N CA 1.532 54.525 53.050 -0.096 0.000 0.857 51 N CB -0.326 38.082 38.487 -0.132 0.000 0.997 51 N HN 0.586 nan 8.380 nan 0.000 0.426 52 Q N 0.167 119.872 119.800 -0.159 0.000 2.170 52 Q HA -0.031 4.309 4.340 0.000 0.000 0.203 52 Q C 2.031 177.992 176.000 -0.066 0.000 0.976 52 Q CA 0.862 56.586 55.803 -0.131 0.000 0.858 52 Q CB -0.005 28.650 28.738 -0.139 0.000 0.907 52 Q HN 0.169 nan 8.270 nan 0.000 0.433 53 V N 0.200 120.087 119.914 -0.044 0.000 2.427 53 V HA -0.209 3.911 4.120 0.000 0.000 0.248 53 V C 2.199 178.277 176.094 -0.026 0.000 1.051 53 V CA 1.263 63.548 62.300 -0.025 0.000 1.048 53 V CB -0.289 31.527 31.823 -0.012 0.000 0.666 53 V HN 0.179 nan 8.190 nan 0.000 0.456 54 V N 0.118 120.013 119.914 -0.032 0.000 2.295 54 V HA -0.269 3.851 4.120 0.000 0.000 0.246 54 V C 2.508 178.583 176.094 -0.031 0.000 1.049 54 V CA 2.343 64.626 62.300 -0.029 0.000 1.024 54 V CB -0.556 31.250 31.823 -0.029 0.000 0.648 54 V HN 0.653 nan 8.190 nan 0.000 0.447 55 E N 0.513 120.688 120.200 -0.042 0.000 2.106 55 E HA -0.249 4.101 4.350 0.000 0.000 0.192 55 E C 2.221 178.803 176.600 -0.030 0.000 0.984 55 E CA 1.386 57.763 56.400 -0.039 0.000 0.806 55 E CB -0.250 29.420 29.700 -0.051 0.000 0.750 55 E HN 0.417 nan 8.360 nan 0.000 0.458 56 R N 0.311 120.793 120.500 -0.030 0.000 2.091 56 R HA -0.235 4.105 4.340 0.000 0.000 0.238 56 R C 2.405 178.696 176.300 -0.015 0.000 1.136 56 R CA 2.155 58.242 56.100 -0.021 0.000 0.959 56 R CB -0.343 29.946 30.300 -0.018 0.000 0.856 56 R HN 0.395 nan 8.270 nan 0.000 0.437 57 Q N 0.147 119.938 119.800 -0.015 0.000 2.170 57 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 57 Q C 1.553 177.546 176.000 -0.011 0.000 0.976 57 Q CA 1.785 57.581 55.803 -0.012 0.000 0.858 57 Q CB -0.182 28.550 28.738 -0.011 0.000 0.907 57 Q HN 0.254 nan 8.270 nan 0.000 0.433 58 K N 0.446 120.838 120.400 -0.014 0.000 2.057 58 K HA -0.158 4.162 4.320 0.000 0.000 0.207 58 K C 2.320 178.914 176.600 -0.011 0.000 1.049 58 K CA 1.792 58.072 56.287 -0.012 0.000 0.931 58 K CB -0.099 32.393 32.500 -0.014 0.000 0.714 58 K HN 0.416 nan 8.250 nan 0.000 0.440 59 Q N 0.418 120.211 119.800 -0.012 0.000 2.170 59 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 59 Q C 2.079 178.074 176.000 -0.008 0.000 0.976 59 Q CA 1.144 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