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 3f1f_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKLSEVRKQL EEARKLSPVE LEKLVREKKR ELMELRFQAS IGQLSQNHKI DATA SEQUENCE RDLKRQIARL LT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 1.722 122.128 120.400 0.010 0.000 2.020 2 K HA -0.119 4.201 4.320 0.000 0.000 0.212 2 K C 2.010 178.613 176.600 0.006 0.000 1.050 2 K CA 1.972 58.264 56.287 0.009 0.000 0.929 2 K CB -1.454 31.053 32.500 0.012 0.000 0.714 2 K HN 0.597 nan 8.250 nan 0.000 0.443 3 L N 1.377 122.604 121.223 0.006 0.000 1.978 3 L HA -0.389 3.951 4.340 0.000 0.000 0.235 3 L C 2.209 179.081 176.870 0.003 0.000 1.094 3 L CA 2.283 57.125 54.840 0.004 0.000 0.814 3 L CB -0.690 41.372 42.059 0.005 0.000 0.911 3 L HN 0.198 nan 8.230 nan 0.000 0.442 4 S N -0.351 115.351 115.700 0.003 0.000 2.426 4 S HA -0.366 4.104 4.470 0.000 0.000 0.259 4 S C 1.472 176.073 174.600 0.002 0.000 1.096 4 S CA 2.369 60.571 58.200 0.003 0.000 1.219 4 S CB -0.754 62.448 63.200 0.003 0.000 1.124 4 S HN 0.632 nan 8.310 nan 0.000 0.436 5 E N 0.759 120.960 120.200 0.002 0.000 2.017 5 E HA -0.077 4.273 4.350 0.000 0.000 0.193 5 E C 2.106 178.706 176.600 0.000 0.000 0.997 5 E CA 1.197 57.597 56.400 0.001 0.000 0.804 5 E CB -0.735 28.966 29.700 0.002 0.000 0.757 5 E HN 0.310 nan 8.360 nan 0.000 0.448 6 V N 1.128 121.042 119.914 0.000 0.000 2.324 6 V HA -0.293 3.827 4.120 0.000 0.000 0.250 6 V C 2.530 178.623 176.094 -0.001 0.000 1.060 6 V CA 2.121 64.421 62.300 -0.001 0.000 1.042 6 V CB -0.522 31.299 31.823 -0.002 0.000 0.650 6 V HN 0.241 nan 8.190 nan 0.000 0.450 7 R N -0.209 120.290 120.500 -0.000 0.000 2.075 7 R HA -0.137 4.203 4.340 0.000 0.000 0.232 7 R C 2.487 178.786 176.300 -0.001 0.000 1.126 7 R CA 1.481 57.581 56.100 -0.000 0.000 0.963 7 R CB -0.188 30.113 30.300 0.000 0.000 0.858 7 R HN 0.450 nan 8.270 nan 0.000 0.435 8 K N 0.641 121.041 120.400 -0.000 0.000 2.074 8 K HA -0.218 4.102 4.320 0.000 0.000 0.209 8 K C 1.869 178.469 176.600 -0.001 0.000 1.048 8 K CA 2.070 58.357 56.287 -0.000 0.000 0.926 8 K CB -0.086 32.414 32.500 -0.000 0.000 0.713 8 K HN 0.394 nan 8.250 nan 0.000 0.444 9 Q N 0.321 120.120 119.800 -0.001 0.000 2.591 9 Q HA -0.055 4.285 4.340 0.000 0.000 0.219 9 Q C 1.323 177.322 176.000 -0.003 0.000 0.981 9 Q CA 0.755 56.556 55.803 -0.002 0.000 0.945 9 Q CB -0.059 28.677 28.738 -0.003 0.000 0.985 9 Q HN 0.320 nan 8.270 nan 0.000 0.542 10 L N -0.851 120.370 121.223 -0.002 0.000 2.547 10 L HA 0.134 4.474 4.340 0.000 0.000 0.218 10 L C 1.286 178.154 176.870 -0.002 0.000 1.048 10 L CA 0.225 55.064 54.840 -0.003 0.000 0.859 10 L CB 0.241 42.298 42.059 -0.002 0.000 1.128 10 L HN 0.096 nan 8.230 nan 0.000 0.483 11 E N 0.310 120.509 120.200 -0.002 0.000 2.427 11 E HA -0.151 4.199 4.350 0.000 0.000 0.196 11 E C 1.724 178.323 176.600 -0.002 0.000 1.028 11 E CA 0.299 56.698 56.400 -0.001 0.000 0.864 11 E CB 0.104 29.803 29.700 -0.001 0.000 0.813 11 E HN 0.358 nan 8.360 nan 0.000 0.514 12 E N 0.628 120.827 120.200 -0.002 0.000 2.112 12 E HA -0.038 4.312 4.350 0.000 0.000 0.190 12 E C 1.502 178.101 176.600 -0.002 0.000 0.979 12 E CA 0.702 57.101 56.400 -0.002 0.000 0.814 12 E CB -0.011 29.688 29.700 -0.002 0.000 0.762 12 E HN 0.221 nan 8.360 nan 0.000 0.460 13 A N 1.394 124.212 122.820 -0.003 0.000 2.264 13 A HA -0.036 4.284 4.320 0.000 0.000 0.207 13 A C 0.831 178.413 177.584 -0.003 0.000 1.196 13 A CA 0.079 52.114 52.037 -0.003 0.000 0.778 13 A CB -0.434 18.564 19.000 -0.004 0.000 0.779 13 A HN 0.088 nan 8.150 nan 0.000 0.483 14 R N 0.500 120.999 120.500 -0.002 0.000 2.893 14 R HA 0.206 4.546 4.340 0.000 0.000 0.243 14 R C 0.008 176.306 176.300 -0.002 0.000 1.481 14 R CA -0.038 56.061 56.100 -0.002 0.000 1.250 14 R CB 0.212 30.511 30.300 -0.002 0.000 1.213 14 R HN 0.259 nan 8.270 nan 0.000 0.609 15 K N 0.698 121.096 120.400 -0.002 0.000 2.603 15 K HA 0.186 4.506 4.320 0.000 0.000 0.205 15 K C 0.470 177.068 176.600 -0.003 0.000 1.500 15 K CA 0.141 56.426 56.287 -0.002 0.000 1.059 15 K CB 0.963 33.461 32.500 -0.003 0.000 1.416 15 K HN 0.196 nan 8.250 nan 0.000 0.562 16 L N 0.991 122.212 121.223 -0.003 0.000 3.483 16 L HA 0.280 4.620 4.340 0.000 0.000 0.327 16 L C 1.409 178.277 176.870 -0.003 0.000 1.318 16 L CA 0.147 54.985 54.840 -0.003 0.000 0.979 16 L CB 0.289 42.346 42.059 -0.003 0.000 1.404 16 L HN -0.066 nan 8.230 nan 0.000 0.615 17 S N 2.431 118.130 115.700 -0.003 0.000 2.460 17 S HA -0.170 4.300 4.470 0.000 0.000 0.241 17 S C -0.378 174.220 174.600 -0.003 0.000 1.051 17 S CA 2.378 60.577 58.200 -0.003 0.000 1.223 17 S CB -0.447 62.752 63.200 -0.002 0.000 1.160 17 S HN 0.256 nan 8.310 nan 0.000 0.424 18 P HA -0.136 nan 4.420 nan 0.000 0.218 18 P C 1.667 178.965 177.300 -0.003 0.000 1.165 18 P CA 1.855 64.954 63.100 -0.003 0.000 0.922 18 P CB -0.324 31.375 31.700 -0.002 0.000 0.794 19 V N -0.069 119.843 119.914 -0.003 0.000 2.255 19 V HA -0.256 3.864 4.120 0.000 0.000 0.247 19 V C 2.415 178.506 176.094 -0.005 0.000 1.051 19 V CA 2.014 64.312 62.300 -0.004 0.000 1.018 19 V CB -1.339 30.482 31.823 -0.004 0.000 0.641 19 V HN 0.096 nan 8.190 nan 0.000 0.445 20 E N 0.260 120.457 120.200 -0.005 0.000 2.058 20 E HA -0.179 4.171 4.350 0.000 0.000 0.194 20 E C 2.257 178.854 176.600 -0.006 0.000 0.997 20 E CA 1.360 57.757 56.400 -0.005 0.000 0.801 20 E CB -0.500 29.197 29.700 -0.005 0.000 0.746 20 E HN 0.553 nan 8.360 nan 0.000 0.450 21 L N 1.007 122.227 121.223 -0.005 0.000 2.013 21 L HA -0.241 4.099 4.340 0.000 0.000 0.212 21 L C 2.469 179.336 176.870 -0.006 0.000 1.073 21 L CA 1.454 56.291 54.840 -0.005 0.000 0.753 21 L CB -0.443 41.613 42.059 -0.004 0.000 0.890 21 L HN 0.163 nan 8.230 nan 0.000 0.432 22 E N 0.279 120.476 120.200 -0.005 0.000 2.035 22 E HA -0.300 4.050 4.350 0.000 0.000 0.204 22 E C 2.144 178.740 176.600 -0.007 0.000 1.025 22 E CA 1.802 58.199 56.400 -0.006 0.000 0.835 22 E CB -0.172 29.526 29.700 -0.005 0.000 0.764 22 E HN 0.452 nan 8.360 nan 0.000 0.457 23 K N 0.721 121.116 120.400 -0.008 0.000 2.107 23 K HA -0.208 4.112 4.320 0.000 0.000 0.211 23 K C 2.302 178.896 176.600 -0.011 0.000 1.049 23 K CA 1.260 57.542 56.287 -0.009 0.000 0.927 23 K CB -0.338 32.157 32.500 -0.009 0.000 0.714 23 K HN 0.160 nan 8.250 nan 0.000 0.452 24 L N 0.949 122.167 121.223 -0.010 0.000 2.017 24 L HA -0.207 4.133 4.340 0.000 0.000 0.208 24 L C 2.294 179.157 176.870 -0.012 0.000 1.073 24 L CA 1.310 56.143 54.840 -0.011 0.000 0.745 24 L CB -0.249 41.805 42.059 -0.009 0.000 0.894 24 L HN 0.047 nan 8.230 nan 0.000 0.432 25 V N -0.020 119.888 119.914 -0.010 0.000 2.255 25 V HA -0.346 3.774 4.120 0.000 0.000 0.247 25 V C 2.553 178.640 176.094 -0.013 0.000 1.051 25 V CA 2.058 64.351 62.300 -0.010 0.000 1.018 25 V CB -0.807 31.012 31.823 -0.008 0.000 0.641 25 V HN 0.471 nan 8.190 nan 0.000 0.445 26 R N 0.137 120.629 120.500 -0.013 0.000 2.136 26 R HA -0.274 4.066 4.340 0.000 0.000 0.242 26 R C 2.329 178.616 176.300 -0.021 0.000 1.131 26 R CA 2.416 58.507 56.100 -0.016 0.000 0.937 26 R CB -0.530 29.761 30.300 -0.015 0.000 0.863 26 R HN 0.660 nan 8.270 nan 0.000 0.435 27 E N 0.235 120.423 120.200 -0.021 0.000 2.077 27 E HA -0.173 4.177 4.350 0.000 0.000 0.193 27 E C 2.014 178.598 176.600 -0.027 0.000 0.989 27 E CA 0.874 57.259 56.400 -0.025 0.000 0.800 27 E CB 0.033 29.720 29.700 -0.022 0.000 0.746 27 E HN 0.156 nan 8.360 nan 0.000 0.452 28 K N 1.103 121.490 120.400 -0.022 0.000 2.057 28 K HA -0.111 4.209 4.320 0.000 0.000 0.207 28 K C 1.913 178.499 176.600 -0.022 0.000 1.049 28 K CA 0.993 57.267 56.287 -0.022 0.000 0.931 28 K CB -0.159 32.331 32.500 -0.017 0.000 0.714 28 K HN 0.063 nan 8.250 nan 0.000 0.440 29 K N 0.568 120.957 120.400 -0.020 0.000 2.152 29 K HA -0.160 4.160 4.320 0.000 0.000 0.206 29 K C 2.191 178.775 176.600 -0.028 0.000 1.048 29 K CA 0.904 57.181 56.287 -0.017 0.000 0.933 29 K CB -0.159 32.333 32.500 -0.013 0.000 0.721 29 K HN 0.191 nan 8.250 nan 0.000 0.447 30 R N 1.719 122.196 120.500 -0.039 0.000 2.062 30 R HA -0.085 4.255 4.340 0.000 0.000 0.229 30 R C 1.900 178.161 176.300 -0.066 0.000 1.128 30 R CA 1.168 57.231 56.100 -0.061 0.000 0.960 30 R CB 0.024 30.287 30.300 -0.062 0.000 0.855 30 R HN 0.205 nan 8.270 nan 0.000 0.432 31 E N 0.676 120.846 120.200 -0.050 0.000 2.147 31 E HA -0.257 4.093 4.350 0.000 0.000 0.199 31 E C 1.989 178.564 176.600 -0.041 0.000 1.005 31 E CA 1.578 57.951 56.400 -0.046 0.000 0.810 31 E CB -0.195 29.483 29.700 -0.036 0.000 0.736 31 E HN 0.370 nan 8.360 nan 0.000 0.460 32 L N -0.075 121.128 121.223 -0.032 0.000 2.341 32 L HA 0.003 4.343 4.340 0.000 0.000 0.214 32 L C 2.246 179.114 176.870 -0.002 0.000 1.115 32 L CA 0.614 55.445 54.840 -0.015 0.000 0.820 32 L CB 0.009 42.063 42.059 -0.008 0.000 0.944 32 L HN 0.145 nan 8.230 nan 0.000 0.452 33 M N -0.255 119.325 119.600 -0.033 0.000 2.175 33 M HA -0.209 4.271 4.480 0.000 0.000 0.264 33 M C 2.088 178.325 176.300 -0.105 0.000 1.063 33 M CA 1.817 57.088 55.300 -0.049 0.000 1.119 33 M CB -0.187 32.334 32.600 -0.132 0.000 1.377 33 M HN 0.462 nan 8.290 nan 0.000 0.415 34 E N 0.601 120.724 120.200 -0.128 0.000 2.058 34 E HA -0.232 4.118 4.350 0.000 0.000 0.194 34 E C 1.961 178.576 176.600 0.025 0.000 0.997 34 E CA 1.470 57.807 56.400 -0.105 0.000 0.801 34 E CB -0.190 29.462 29.700 -0.079 0.000 0.746 34 E HN 0.561 nan 8.360 nan 0.000 0.450 35 L N 0.606 121.846 121.223 0.029 0.000 1.994 35 L HA -0.211 4.129 4.340 0.000 0.000 0.208 35 L C 2.931 179.864 176.870 0.105 0.000 1.071 35 L CA 1.983 56.854 54.840 0.052 0.000 0.745 35 L CB -0.771 41.300 42.059 0.021 0.000 0.892 35 L HN 0.233 nan 8.230 nan 0.000 0.431 36 R N -0.679 119.900 120.500 0.131 0.000 2.139 36 R HA -0.197 4.143 4.340 0.000 0.000 0.243 36 R C 2.122 178.552 176.300 0.216 0.000 1.145 36 R CA 1.588 57.782 56.100 0.155 0.000 0.976 36 R CB -0.862 29.531 30.300 0.155 0.000 0.866 36 R HN 0.125 nan 8.270 nan 0.000 0.449 37 F N 1.763 121.712 119.950 -0.003 0.000 2.113 37 F HA -0.045 4.482 4.527 0.000 0.000 0.297 37 F C 2.655 178.455 175.800 -0.000 0.000 1.103 37 F CA 1.239 59.238 58.000 -0.001 0.000 1.248 37 F CB -0.582 38.417 39.000 -0.002 0.000 0.999 37 F HN 0.017 nan 8.300 nan 0.000 0.475 38 Q N -0.583 119.339 119.800 0.204 0.000 2.167 38 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 38 Q C 2.396 178.435 176.000 0.066 0.000 0.970 38 Q CA 1.279 57.147 55.803 0.108 0.000 0.855 38 Q CB -0.349 28.436 28.738 0.079 0.000 0.911 38 Q HN 0.400 nan 8.270 nan 0.000 0.438 39 A N 0.123 122.981 122.820 0.063 0.000 1.929 39 A HA -0.161 4.159 4.320 0.000 0.000 0.216 39 A C 2.122 179.716 177.584 0.017 0.000 1.176 39 A CA 1.505 53.564 52.037 0.038 0.000 0.628 39 A CB -0.597 18.426 19.000 0.038 0.000 0.816 39 A HN 0.315 nan 8.150 nan 0.000 0.444 40 S N 0.521 116.224 115.700 0.005 0.000 2.359 40 S HA -0.191 4.279 4.470 0.000 0.000 0.224 40 S C 1.863 176.444 174.600 -0.032 0.000 1.035 40 S CA 1.701 59.878 58.200 -0.039 0.000 1.018 40 S CB -0.651 62.480 63.200 -0.115 0.000 0.876 40 S HN 0.896 nan 8.310 nan 0.000 0.448 41 I N -0.096 120.465 120.570 -0.015 0.000 3.241 41 I HA 0.298 4.468 4.170 0.000 0.000 0.280 41 I C 1.469 177.588 176.117 0.002 0.000 1.320 41 I CA 0.762 62.059 61.300 -0.006 0.000 1.413 41 I CB -0.987 37.019 38.000 0.011 0.000 1.060 41 I HN 0.455 nan 8.210 nan 0.000 0.500 42 G N 0.808 109.612 108.800 0.006 0.000 4.163 42 G HA2 -0.366 3.594 3.960 0.000 0.000 0.300 42 G HA3 -0.366 3.594 3.960 0.000 0.000 0.300 42 G C 0.304 175.213 174.900 0.016 0.000 1.488 42 G CA 0.280 45.385 45.100 0.009 0.000 1.052 42 G HN 0.590 nan 8.290 nan 0.000 0.687 43 Q N 1.057 120.865 119.800 0.013 0.000 2.442 43 Q HA 0.563 4.903 4.340 0.000 0.000 0.244 43 Q C 0.397 176.409 176.000 0.020 0.000 1.302 43 Q CA 0.571 56.384 55.803 0.016 0.000 0.889 43 Q CB -0.198 28.547 28.738 0.012 0.000 1.578 43 Q HN 0.577 nan 8.270 nan 0.000 0.526 44 L N 0.572 121.810 121.223 0.025 0.000 5.164 44 L HA -0.004 4.336 4.340 0.000 0.000 0.528 44 L C -1.063 175.827 176.870 0.033 0.000 0.818 44 L CA -0.102 54.755 54.840 0.029 0.000 2.105 44 L CB 0.179 42.257 42.059 0.032 0.000 1.642 44 L HN 0.516 nan 8.230 nan 0.000 0.554 45 S N -0.753 114.968 115.700 0.035 0.000 2.537 45 S HA 0.653 5.123 4.470 0.000 0.000 0.270 45 S C -0.829 173.803 174.600 0.052 0.000 1.142 45 S CA -0.798 57.427 58.200 0.041 0.000 0.870 45 S CB 2.146 65.370 63.200 0.040 0.000 1.112 45 S HN 0.063 nan 8.310 nan 0.000 0.466 46 Q N 1.790 121.636 119.800 0.077 0.000 2.470 46 Q HA 0.414 4.754 4.340 0.000 0.000 0.389 46 Q C 0.262 176.379 176.000 0.195 0.000 0.888 46 Q CA -0.391 55.478 55.803 0.109 0.000 1.106 46 Q CB -0.641 28.166 28.738 0.116 0.000 1.368 46 Q HN 0.935 nan 8.270 nan 0.000 0.403 47 N N 1.589 120.372 118.700 0.140 0.000 1.191 47 N HA -0.388 4.352 4.740 0.000 0.000 0.120 47 N C 0.932 176.582 175.510 0.233 0.000 0.826 47 N CA 1.314 54.457 53.050 0.155 0.000 0.876 47 N CB -1.247 37.315 38.487 0.124 0.000 1.050 47 N HN 0.678 nan 8.380 nan 0.000 0.603 48 H N 1.239 120.313 119.070 0.008 0.000 1.784 48 H HA -0.358 4.198 4.556 0.000 0.000 0.156 48 H C 1.398 176.731 175.328 0.008 0.000 1.219 48 H CA 2.928 58.980 56.048 0.007 0.000 1.704 48 H CB -1.429 28.337 29.762 0.005 0.000 2.049 48 H HN 0.628 nan 8.280 nan 0.000 0.856 49 K N 1.091 121.100 120.400 -0.652 0.000 2.137 49 K HA -0.216 4.104 4.320 0.000 0.000 0.216 49 K C 2.533 179.036 176.600 -0.160 0.000 1.052 49 K CA 2.960 58.997 56.287 -0.417 0.000 0.939 49 K CB -0.647 31.685 32.500 -0.279 0.000 0.724 49 K HN 0.626 nan 8.250 nan 0.000 0.465 50 I N 0.336 120.861 120.570 -0.076 0.000 2.315 50 I HA -0.193 3.977 4.170 0.000 0.000 0.248 50 I C 2.191 178.299 176.117 -0.015 0.000 1.117 50 I CA 1.479 62.763 61.300 -0.027 0.000 1.404 50 I CB -0.874 37.129 38.000 0.004 0.000 1.071 50 I HN 0.155 nan 8.210 nan 0.000 0.419 51 R N 0.776 121.274 120.500 -0.004 0.000 2.080 51 R HA -0.002 4.338 4.340 0.000 0.000 0.222 51 R C 1.453 177.753 176.300 -0.001 0.000 1.107 51 R CA 1.129 57.235 56.100 0.009 0.000 0.980 51 R CB -0.956 29.361 30.300 0.029 0.000 0.879 51 R HN 0.252 nan 8.270 nan 0.000 0.439 52 D N 1.565 121.957 120.400 -0.014 0.000 2.149 52 D HA -0.168 4.472 4.640 0.000 0.000 0.198 52 D C 2.003 178.287 176.300 -0.027 0.000 0.990 52 D CA 1.029 55.017 54.000 -0.019 0.000 0.839 52 D CB -0.080 40.690 40.800 -0.050 0.000 0.948 52 D HN 0.225 nan 8.370 nan 0.000 0.460 53 L N 0.628 121.827 121.223 -0.039 0.000 2.023 53 L HA -0.139 4.201 4.340 0.000 0.000 0.205 53 L C 2.367 179.226 176.870 -0.017 0.000 1.073 53 L CA 1.158 55.979 54.840 -0.032 0.000 0.745 53 L CB -0.058 41.977 42.059 -0.039 0.000 0.900 53 L HN -0.077 nan 8.230 nan 0.000 0.435 54 K N -0.339 120.055 120.400 -0.011 0.000 2.059 54 K HA -0.266 4.054 4.320 0.000 0.000 0.212 54 K C 2.152 178.751 176.600 -0.002 0.000 1.050 54 K CA 1.866 58.151 56.287 -0.003 0.000 0.927 54 K CB -0.160 32.341 32.500 0.002 0.000 0.714 54 K HN 0.286 nan 8.250 nan 0.000 0.447 55 R N 0.572 121.071 120.500 -0.001 0.000 2.092 55 R HA -0.135 4.205 4.340 0.000 0.000 0.231 55 R C 2.500 178.799 176.300 -0.002 0.000 1.119 55 R CA 1.268 57.369 56.100 0.001 0.000 0.970 55 R CB -0.107 30.195 30.300 0.004 0.000 0.864 55 R HN 0.310 nan 8.270 nan 0.000 0.440 56 Q N 0.804 120.601 119.800 -0.006 0.000 1.975 56 Q HA -0.207 4.133 4.340 0.000 0.000 0.205 56 Q C 2.040 178.036 176.000 -0.006 0.000 0.990 56 Q CA 1.696 57.495 55.803 -0.007 0.000 0.845 56 Q CB -0.019 28.712 28.738 -0.012 0.000 0.913 56 Q HN 0.250 nan 8.270 nan 0.000 0.420 57 I N 0.989 121.555 120.570 -0.007 0.000 2.141 57 I HA -0.398 3.772 4.170 0.000 0.000 0.243 57 I C 2.444 178.559 176.117 -0.004 0.000 1.035 57 I CA 1.754 63.050 61.300 -0.006 0.000 1.302 57 I CB -1.639 36.358 38.000 -0.005 0.000 1.006 57 I HN 0.358 nan 8.210 nan 0.000 0.413 58 A N 1.996 124.815 122.820 -0.002 0.000 1.829 58 A HA -0.256 4.064 4.320 0.000 0.000 0.216 58 A C 2.435 180.019 177.584 -0.001 0.000 1.207 58 A CA 2.526 54.563 52.037 -0.000 0.000 0.622 58 A CB -0.956 18.045 19.000 0.001 0.000 0.846 58 A HN 0.552 nan 8.150 nan 0.000 0.447 59 R N -0.380 120.120 120.500 -0.000 0.000 2.119 59 R HA -0.136 4.204 4.340 0.000 0.000 0.246 59 R C 2.095 178.394 176.300 -0.001 0.000 1.146 59 R CA 1.764 57.864 56.100 -0.000 0.000 0.962 59 R CB -1.031 29.270 30.300 0.000 0.000 0.863 59 R HN 0.428 nan 8.270 nan 0.000 0.442 60 L N 1.083 122.305 121.223 -0.002 0.000 2.042 60 L HA -0.133 4.207 4.340 0.000 0.000 0.210 60 L C 2.447 179.315 176.870 -0.003 0.000 1.076 60 L CA 1.304 56.142 54.840 -0.003 0.000 0.749 60 L CB -0.203 41.853 42.059 -0.005 0.000 0.893 60 L HN 0.231 nan 8.230 nan 0.000 0.432 61 L N -0.709 120.513 121.223 -0.003 0.000 2.263 61 L HA -0.180 4.160 4.340 0.000 0.000 0.216 61 L C 1.071 177.941 176.870 -0.002 0.000 1.111 61 L CA 0.794 55.632 54.840 -0.002 0.000 0.773 61 L CB -0.548 41.510 42.059 -0.001 0.000 0.906 61 L HN 0.341 nan 8.230 nan 0.000 0.439 62 T N 0.000 114.553 114.554 -0.001 0.000 0.000 62 T HA 0.000 4.350 4.350 0.000 0.000 0.000 62 T CA 0.000 62.099 62.100 -0.001 0.000 0.000 62 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 62 T HN 0.000 nan 8.240 nan 0.000 0.000