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 1be3_1_H DATA FIRST_RESID 15 DATA SEQUENCE DPLTTVREQc EQLEKCVKAR ERLELcDERV SSRSQTEEDc TEELLDFLHA DATA SEQUENCE RDHcVAHKLF NSLK 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.287 176.300 -0.021 0.000 2.045 15 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 15 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 16 P HA -0.182 nan 4.420 nan 0.000 0.216 16 P C 1.927 179.208 177.300 -0.033 0.000 1.167 16 P CA 1.270 64.348 63.100 -0.037 0.000 0.933 16 P CB -0.152 31.513 31.700 -0.058 0.000 0.793 17 L N -0.115 121.087 121.223 -0.035 0.000 1.990 17 L HA -0.178 4.162 4.340 0.000 0.000 0.213 17 L C 2.316 179.176 176.870 -0.016 0.000 1.072 17 L CA 3.216 58.038 54.840 -0.029 0.000 0.755 17 L CB -2.059 39.984 42.059 -0.026 0.000 0.889 17 L HN 0.123 nan 8.230 nan 0.000 0.432 18 T N -4.807 109.741 114.554 -0.011 0.000 2.822 18 T HA -0.191 4.159 4.350 0.000 0.000 0.270 18 T C 1.733 176.433 174.700 0.002 0.000 1.064 18 T CA 1.876 63.975 62.100 -0.001 0.000 1.131 18 T CB -1.090 67.778 68.868 -0.001 0.000 0.858 18 T HN 0.447 nan 8.240 nan 0.000 0.483 19 T N 1.495 116.047 114.554 -0.004 0.000 2.814 19 T HA 0.054 4.404 4.350 0.000 0.000 0.254 19 T C 2.222 176.922 174.700 0.000 0.000 1.037 19 T CA 1.040 63.139 62.100 -0.000 0.000 1.143 19 T CB -0.395 68.471 68.868 -0.004 0.000 0.866 19 T HN 0.315 nan 8.240 nan 0.000 0.431 20 V N 1.931 121.841 119.914 -0.007 0.000 2.324 20 V HA -0.248 3.872 4.120 0.000 0.000 0.250 20 V C 2.542 178.629 176.094 -0.010 0.000 1.060 20 V CA 1.723 64.017 62.300 -0.010 0.000 1.042 20 V CB -0.759 31.054 31.823 -0.017 0.000 0.650 20 V HN 0.348 nan 8.190 nan 0.000 0.450 21 R N 0.051 120.547 120.500 -0.007 0.000 2.097 21 R HA -0.244 4.096 4.340 0.000 0.000 0.236 21 R C 2.475 178.787 176.300 0.020 0.000 1.135 21 R CA 2.444 58.543 56.100 -0.002 0.000 0.934 21 R CB -0.432 29.875 30.300 0.011 0.000 0.846 21 R HN 0.684 nan 8.270 nan 0.000 0.431 22 E N 0.298 120.518 120.200 0.034 0.000 2.048 22 E HA -0.292 4.058 4.350 0.000 0.000 0.202 22 E C 2.199 178.823 176.600 0.040 0.000 1.021 22 E CA 1.700 58.130 56.400 0.050 0.000 0.825 22 E CB -0.196 29.526 29.700 0.037 0.000 0.756 22 E HN 0.404 nan 8.360 nan 0.000 0.454 23 Q N 0.151 119.964 119.800 0.021 0.000 2.047 23 Q HA -0.276 4.064 4.340 0.000 0.000 0.211 23 Q C 2.539 178.547 176.000 0.013 0.000 1.005 23 Q CA 1.950 57.762 55.803 0.015 0.000 0.866 23 Q CB -0.612 28.129 28.738 0.005 0.000 0.938 23 Q HN 0.407 nan 8.270 nan 0.000 0.414 24 c N 1.324 119.921 118.600 -0.005 0.000 2.375 24 c HA -0.178 4.392 4.570 0.000 0.000 0.274 24 c C 2.338 176.420 174.090 -0.013 0.000 1.190 24 c CA 1.531 57.842 56.329 -0.029 0.000 1.775 24 c CB -1.315 41.153 42.510 -0.070 0.000 2.067 24 c HN 0.646 nan 8.230 nan 0.000 0.463 25 E N 0.364 120.585 120.200 0.035 0.000 2.512 25 E HA -0.147 4.203 4.350 0.000 0.000 0.195 25 E C 1.644 178.320 176.600 0.127 0.000 1.083 25 E CA 0.382 56.863 56.400 0.134 0.000 0.873 25 E CB -0.445 29.470 29.700 0.358 0.000 0.897 25 E HN 0.714 nan 8.360 nan 0.000 0.514 26 Q N 0.788 120.630 119.800 0.070 0.000 2.319 26 Q HA 0.182 4.522 4.340 0.000 0.000 0.202 26 Q C 0.115 176.142 176.000 0.045 0.000 0.896 26 Q CA -0.172 55.664 55.803 0.056 0.000 0.942 26 Q CB 0.375 29.137 28.738 0.039 0.000 1.083 26 Q HN 0.341 nan 8.270 nan 0.000 0.510 27 L N 1.240 122.489 121.223 0.042 0.000 2.350 27 L HA 0.154 4.494 4.340 0.000 0.000 0.275 27 L C 1.330 178.226 176.870 0.045 0.000 1.099 27 L CA -0.511 54.349 54.840 0.034 0.000 0.808 27 L CB 0.747 42.818 42.059 0.021 0.000 1.149 27 L HN 0.117 nan 8.230 nan 0.000 0.442 28 E N 2.179 122.402 120.200 0.038 0.000 2.236 28 E HA -0.246 4.104 4.350 0.000 0.000 0.205 28 E C 1.334 177.964 176.600 0.049 0.000 1.028 28 E CA 1.616 58.040 56.400 0.040 0.000 0.827 28 E CB -0.060 29.658 29.700 0.031 0.000 0.735 28 E HN 0.573 nan 8.360 nan 0.000 0.470 29 K N -0.208 120.223 120.400 0.051 0.000 2.361 29 K HA 0.069 4.389 4.320 0.000 0.000 0.196 29 K C 2.162 178.810 176.600 0.081 0.000 1.039 29 K CA 0.287 56.610 56.287 0.060 0.000 1.001 29 K CB -0.074 32.460 32.500 0.058 0.000 0.795 29 K HN 0.110 nan 8.250 nan 0.000 0.495 30 C N 0.967 120.319 119.300 0.086 0.000 2.522 30 C HA 0.002 4.462 4.460 0.000 0.000 0.280 30 C C 2.760 177.870 174.990 0.201 0.000 1.303 30 C CA 0.157 59.262 59.018 0.144 0.000 1.709 30 C CB -0.461 27.345 27.740 0.110 0.000 2.071 30 C HN 0.210 nan 8.230 nan 0.000 0.492 31 V N 1.228 121.220 119.914 0.129 0.000 2.332 31 V HA -0.258 3.862 4.120 0.000 0.000 0.248 31 V C 2.544 178.686 176.094 0.080 0.000 1.055 31 V CA 2.235 64.592 62.300 0.096 0.000 1.038 31 V CB -0.622 31.238 31.823 0.062 0.000 0.651 31 V HN 0.566 nan 8.190 nan 0.000 0.450 32 K N -0.174 120.272 120.400 0.076 0.000 2.057 32 K HA -0.090 4.230 4.320 0.000 0.000 0.206 32 K C 1.821 178.464 176.600 0.071 0.000 1.050 32 K CA 1.547 57.871 56.287 0.062 0.000 0.935 32 K CB -0.163 32.369 32.500 0.053 0.000 0.715 32 K HN 0.461 nan 8.250 nan 0.000 0.439 33 A N 0.417 123.300 122.820 0.105 0.000 2.308 33 A HA 0.087 4.407 4.320 0.000 0.000 0.217 33 A C 1.726 179.395 177.584 0.143 0.000 1.216 33 A CA -0.062 52.045 52.037 0.117 0.000 0.864 33 A CB -0.093 18.983 19.000 0.126 0.000 0.902 33 A HN 0.255 nan 8.150 nan 0.000 0.499 34 R N 0.351 120.931 120.500 0.133 0.000 2.236 34 R HA -0.030 4.310 4.340 0.000 0.000 0.208 34 R C 1.307 177.592 176.300 -0.025 0.000 1.036 34 R CA 1.105 57.216 56.100 0.018 0.000 1.001 34 R CB -0.114 30.160 30.300 -0.044 0.000 0.896 34 R HN 0.633 nan 8.270 nan 0.000 0.464 35 E N -0.101 120.104 120.200 0.009 0.000 2.204 35 E HA -0.186 4.164 4.350 0.000 0.000 0.195 35 E C 1.732 178.331 176.600 -0.001 0.000 0.990 35 E CA 0.947 57.346 56.400 -0.000 0.000 0.821 35 E CB 0.107 29.815 29.700 0.013 0.000 0.750 35 E HN 0.353 nan 8.360 nan 0.000 0.477 36 R N 0.096 120.603 120.500 0.012 0.000 2.200 36 R HA 0.070 4.410 4.340 0.000 0.000 0.208 36 R C 2.239 178.540 176.300 0.002 0.000 1.033 36 R CA 0.308 56.416 56.100 0.013 0.000 1.000 36 R CB 0.044 30.363 30.300 0.031 0.000 0.906 36 R HN 0.133 nan 8.270 nan 0.000 0.462 37 L N 0.652 121.866 121.223 -0.016 0.000 2.049 37 L HA -0.103 4.237 4.340 0.000 0.000 0.203 37 L C 2.142 178.979 176.870 -0.055 0.000 1.074 37 L CA 1.076 55.888 54.840 -0.046 0.000 0.749 37 L CB -0.156 41.829 42.059 -0.123 0.000 0.907 37 L HN 0.130 nan 8.230 nan 0.000 0.439 38 E N 0.328 120.489 120.200 -0.065 0.000 2.070 38 E HA -0.246 4.104 4.350 0.000 0.000 0.197 38 E C 2.171 178.751 176.600 -0.034 0.000 1.004 38 E CA 1.359 57.726 56.400 -0.055 0.000 0.805 38 E CB -0.482 29.188 29.700 -0.050 0.000 0.744 38 E HN 0.451 nan 8.360 nan 0.000 0.451 39 L N 0.325 121.535 121.223 -0.022 0.000 1.925 39 L HA -0.209 4.131 4.340 0.000 0.000 0.215 39 L C 2.908 179.770 176.870 -0.014 0.000 1.082 39 L CA 1.493 56.325 54.840 -0.014 0.000 0.764 39 L CB -1.145 40.910 42.059 -0.007 0.000 0.887 39 L HN 0.266 nan 8.230 nan 0.000 0.432 40 c N 0.850 119.444 118.600 -0.010 0.000 2.381 40 c HA -0.302 4.269 4.570 0.000 0.000 0.273 40 c C 2.407 176.490 174.090 -0.012 0.000 1.160 40 c CA 1.862 58.186 56.329 -0.008 0.000 1.817 40 c CB -1.085 41.423 42.510 -0.003 0.000 2.123 40 c HN 0.583 nan 8.230 nan 0.000 0.464 41 D N -0.237 120.152 120.400 -0.020 0.000 2.311 41 D HA -0.096 4.544 4.640 0.000 0.000 0.212 41 D C 2.144 178.433 176.300 -0.018 0.000 0.972 41 D CA 1.715 55.702 54.000 -0.022 0.000 0.887 41 D CB -0.207 40.572 40.800 -0.036 0.000 0.915 41 D HN 0.955 nan 8.370 nan 0.000 0.497 42 E N -1.605 118.586 120.200 -0.016 0.000 2.576 42 E HA 0.051 4.401 4.350 0.000 0.000 0.214 42 E C 1.518 178.113 176.600 -0.009 0.000 0.859 42 E CA -0.415 55.978 56.400 -0.013 0.000 1.399 42 E CB -0.279 29.413 29.700 -0.015 0.000 1.374 42 E HN -0.086 nan 8.360 nan 0.000 0.718 43 R N 2.183 122.678 120.500 -0.009 0.000 2.386 43 R HA 0.109 4.449 4.340 0.000 0.000 0.216 43 R C -0.420 175.878 176.300 -0.004 0.000 1.119 43 R CA 0.061 56.158 56.100 -0.006 0.000 1.158 43 R CB -0.117 30.180 30.300 -0.005 0.000 1.057 43 R HN 0.005 nan 8.270 nan 0.000 0.489 44 V N 0.479 120.390 119.914 -0.004 0.000 2.607 44 V HA 0.081 4.201 4.120 0.000 0.000 0.289 44 V C 0.990 177.082 176.094 -0.003 0.000 1.053 44 V CA -0.296 62.002 62.300 -0.003 0.000 0.996 44 V CB 1.519 33.341 31.823 -0.003 0.000 0.995 44 V HN 0.196 nan 8.190 nan 0.000 0.476 45 S N 2.905 118.604 115.700 -0.002 0.000 2.562 45 S HA 0.081 4.551 4.470 0.000 0.000 0.256 45 S C 1.654 176.253 174.600 -0.002 0.000 1.248 45 S CA 0.370 58.569 58.200 -0.002 0.000 0.988 45 S CB 0.635 63.834 63.200 -0.001 0.000 1.035 45 S HN 0.992 nan 8.310 nan 0.000 0.548 46 S N 1.118 116.817 115.700 -0.001 0.000 2.336 46 S HA -0.039 4.431 4.470 0.000 0.000 0.216 46 S C 1.960 176.559 174.600 -0.001 0.000 1.032 46 S CA 0.895 59.094 58.200 -0.001 0.000 0.973 46 S CB -0.815 62.384 63.200 -0.001 0.000 0.888 46 S HN 0.738 nan 8.310 nan 0.000 0.455 47 R N 2.057 122.557 120.500 -0.001 0.000 2.139 47 R HA -0.067 4.273 4.340 0.000 0.000 0.243 47 R C 0.654 176.954 176.300 -0.000 0.000 1.145 47 R CA 1.279 57.379 56.100 -0.000 0.000 0.976 47 R CB -0.884 29.416 30.300 -0.000 0.000 0.866 47 R HN 0.380 nan 8.270 nan 0.000 0.449 48 S N 0.211 115.910 115.700 -0.000 0.000 3.766 48 S HA -0.160 4.310 4.470 0.000 0.000 0.416 48 S C -0.957 173.644 174.600 0.000 0.000 0.902 48 S CA 0.649 58.849 58.200 -0.000 0.000 1.283 48 S CB -1.331 61.869 63.200 -0.000 0.000 0.891 48 S HN 0.674 nan 8.310 nan 0.000 0.556 49 Q N 1.733 121.533 119.800 0.001 0.000 2.371 49 Q HA 0.082 4.422 4.340 0.000 0.000 0.254 49 Q C 1.769 177.770 176.000 0.001 0.000 1.264 49 Q CA 0.551 56.355 55.803 0.001 0.000 0.904 49 Q CB -0.191 28.548 28.738 0.001 0.000 1.507 49 Q HN 0.573 nan 8.270 nan 0.000 0.495 50 T N 1.657 116.212 114.554 0.002 0.000 2.736 50 T HA -0.272 4.078 4.350 0.000 0.000 0.265 50 T C 0.997 175.698 174.700 0.003 0.000 1.031 50 T CA 2.015 64.116 62.100 0.002 0.000 1.155 50 T CB -0.086 68.783 68.868 0.002 0.000 0.849 50 T HN 0.597 nan 8.240 nan 0.000 0.471 51 E N 0.745 120.947 120.200 0.003 0.000 2.472 51 E HA -0.053 4.297 4.350 0.000 0.000 0.200 51 E C 1.997 178.599 176.600 0.004 0.000 1.046 51 E CA 0.447 56.849 56.400 0.003 0.000 0.871 51 E CB -0.135 29.566 29.700 0.003 0.000 0.806 51 E HN 0.387 nan 8.360 nan 0.000 0.533 52 E N 1.013 121.215 120.200 0.003 0.000 2.511 52 E HA -0.068 4.282 4.350 0.000 0.000 0.196 52 E C -0.065 176.538 176.600 0.004 0.000 1.066 52 E CA 0.189 56.590 56.400 0.003 0.000 0.871 52 E CB -0.428 29.273 29.700 0.002 0.000 0.863 52 E HN 0.242 nan 8.360 nan 0.000 0.520 53 D N 0.206 120.609 120.400 0.005 0.000 3.450 53 D HA -0.200 4.440 4.640 0.000 0.000 0.202 53 D C 0.503 176.808 176.300 0.008 0.000 1.070 53 D CA 0.253 54.257 54.000 0.006 0.000 0.743 53 D CB 0.324 41.129 40.800 0.008 0.000 1.157 53 D HN 0.019 nan 8.370 nan 0.000 0.557 54 c N 3.901 122.506 118.600 0.008 0.000 2.536 54 c HA 0.007 4.577 4.570 0.000 0.000 0.285 54 c C 2.224 176.324 174.090 0.017 0.000 1.371 54 c CA 0.428 56.763 56.329 0.010 0.000 1.675 54 c CB -1.697 40.816 42.510 0.004 0.000 1.689 54 c HN 0.726 nan 8.230 nan 0.000 0.589 55 T N 0.448 115.013 114.554 0.019 0.000 2.622 55 T HA -0.222 4.128 4.350 0.000 0.000 0.266 55 T C 1.617 176.337 174.700 0.034 0.000 1.047 55 T CA 1.988 64.104 62.100 0.027 0.000 1.159 55 T CB -0.292 68.591 68.868 0.024 0.000 0.863 55 T HN 0.772 nan 8.240 nan 0.000 0.422 56 E N 0.856 121.072 120.200 0.027 0.000 2.110 56 E HA -0.333 4.017 4.350 0.000 0.000 0.225 56 E C 2.022 178.647 176.600 0.041 0.000 1.063 56 E CA 2.208 58.624 56.400 0.028 0.000 0.906 56 E CB -0.159 29.552 29.700 0.019 0.000 0.795 56 E HN 0.492 nan 8.360 nan 0.000 0.479 57 E N 0.132 120.356 120.200 0.039 0.000 2.130 57 E HA -0.215 4.135 4.350 0.000 0.000 0.196 57 E C 1.920 178.570 176.600 0.084 0.000 0.998 57 E CA 1.322 57.752 56.400 0.051 0.000 0.806 57 E CB -0.318 29.401 29.700 0.033 0.000 0.738 57 E HN 0.346 nan 8.360 nan 0.000 0.459 58 L N 0.421 121.692 121.223 0.079 0.000 2.005 58 L HA -0.121 4.220 4.340 0.000 0.000 0.207 58 L C 1.863 178.832 176.870 0.164 0.000 1.072 58 L CA 1.617 56.527 54.840 0.116 0.000 0.744 58 L CB -0.649 41.456 42.059 0.077 0.000 0.895 58 L HN 0.156 nan 8.230 nan 0.000 0.433 59 L N -0.146 121.143 121.223 0.111 0.000 1.997 59 L HA -0.295 4.045 4.340 0.000 0.000 0.216 59 L C 2.403 179.351 176.870 0.129 0.000 1.074 59 L CA 1.709 56.612 54.840 0.106 0.000 0.763 59 L CB -1.281 40.820 42.059 0.071 0.000 0.890 59 L HN 0.328 nan 8.230 nan 0.000 0.434 60 D N -0.001 120.469 120.400 0.116 0.000 2.127 60 D HA -0.278 4.362 4.640 0.000 0.000 0.190 60 D C 1.855 178.251 176.300 0.160 0.000 1.000 60 D CA 1.607 55.678 54.000 0.118 0.000 0.839 60 D CB -0.698 40.159 40.800 0.094 0.000 0.955 60 D HN 0.231 nan 8.370 nan 0.000 0.446 61 F N 1.491 121.476 119.950 0.060 0.000 2.027 61 F HA -0.222 4.305 4.527 0.000 0.000 0.297 61 F C 2.374 178.212 175.800 0.063 0.000 1.129 61 F CA 1.394 59.427 58.000 0.055 0.000 1.195 61 F CB -0.665 38.356 39.000 0.035 0.000 0.960 61 F HN -0.094 nan 8.300 nan 0.000 0.485 62 L N -0.488 120.761 121.223 0.043 0.000 2.051 62 L HA -0.356 3.984 4.340 0.000 0.000 0.214 62 L C 2.563 179.354 176.870 -0.132 0.000 1.076 62 L CA 2.063 56.858 54.840 -0.075 0.000 0.758 62 L CB -1.068 41.039 42.059 0.080 0.000 0.890 62 L HN 0.354 nan 8.230 nan 0.000 0.433 63 H N -0.478 118.541 119.070 -0.084 0.000 2.265 63 H HA -0.208 4.348 4.556 0.000 0.000 0.295 63 H C 2.150 177.431 175.328 -0.079 0.000 1.084 63 H CA 2.171 58.182 56.048 -0.063 0.000 1.261 63 H CB -0.019 29.723 29.762 -0.033 0.000 1.360 63 H HN 0.344 nan 8.280 nan 0.000 0.487 64 A N 0.989 123.805 122.820 -0.007 0.000 1.933 64 A HA -0.221 4.099 4.320 0.000 0.000 0.218 64 A C 2.391 179.862 177.584 -0.188 0.000 1.175 64 A CA 1.871 53.887 52.037 -0.036 0.000 0.628 64 A CB -0.687 18.303 19.000 -0.016 0.000 0.814 64 A HN 0.706 nan 8.150 nan 0.000 0.444 65 R N 0.048 120.298 120.500 -0.416 0.000 2.080 65 R HA -0.176 4.164 4.340 0.000 0.000 0.236 65 R C 1.468 177.623 176.300 -0.242 0.000 1.137 65 R CA 2.026 57.878 56.100 -0.413 0.000 0.943 65 R CB -0.969 28.955 30.300 -0.627 0.000 0.846 65 R HN 0.461 nan 8.270 nan 0.000 0.431 66 D N -0.109 120.150 120.400 -0.236 0.000 2.097 66 D HA -0.196 4.444 4.640 0.000 0.000 0.195 66 D C 1.852 178.027 176.300 -0.208 0.000 0.989 66 D CA 1.654 55.533 54.000 -0.202 0.000 0.827 66 D CB -0.412 40.270 40.800 -0.195 0.000 0.966 66 D HN 0.395 nan 8.370 nan 0.000 0.456 67 H N 1.663 120.537 119.070 -0.326 0.000 2.255 67 H HA -0.213 4.343 4.556 0.000 0.000 0.290 67 H C 2.371 177.505 175.328 -0.322 0.000 1.087 67 H CA 2.169 58.056 56.048 -0.269 0.000 1.213 67 H CB -1.025 28.666 29.762 -0.118 0.000 1.349 67 H HN 0.228 nan 8.280 nan 0.000 0.487 68 c N -0.014 118.397 118.600 -0.315 0.000 2.336 68 c HA -0.238 4.332 4.570 0.000 0.000 0.275 68 c C 2.961 176.898 174.090 -0.256 0.000 1.175 68 c CA 2.152 58.325 56.329 -0.260 0.000 1.771 68 c CB -1.396 41.027 42.510 -0.146 0.000 2.030 68 c HN 0.541 nan 8.230 nan 0.000 0.442 69 V N 2.531 122.326 119.914 -0.199 0.000 2.223 69 V HA -0.344 3.776 4.120 0.000 0.000 0.253 69 V C 3.007 179.014 176.094 -0.145 0.000 1.061 69 V CA 3.227 65.444 62.300 -0.138 0.000 1.035 69 V CB -1.928 29.831 31.823 -0.107 0.000 0.653 69 V HN 0.833 nan 8.190 nan 0.000 0.454 70 A N -0.425 122.254 122.820 -0.234 0.000 1.929 70 A HA -0.344 3.976 4.320 0.000 0.000 0.221 70 A C 2.046 179.557 177.584 -0.121 0.000 1.211 70 A CA 2.651 54.572 52.037 -0.193 0.000 0.657 70 A CB -0.988 17.802 19.000 -0.350 0.000 0.827 70 A HN 0.802 nan 8.150 nan 0.000 0.462 71 H N -0.513 118.556 119.070 -0.002 0.000 2.389 71 H HA -0.012 4.544 4.556 0.000 0.000 0.299 71 H C 1.956 177.312 175.328 0.046 0.000 1.081 71 H CA 1.633 57.682 56.048 0.001 0.000 1.345 71 H CB -0.292 29.434 29.762 -0.059 0.000 1.393 71 H HN 0.598 nan 8.280 nan 0.000 0.520 72 K N 0.789 121.257 120.400 0.113 0.000 2.137 72 K HA 0.037 4.357 4.320 0.000 0.000 0.202 72 K C 2.392 179.033 176.600 0.068 0.000 1.052 72 K CA 0.503 56.836 56.287 0.077 0.000 0.961 72 K CB 0.041 32.562 32.500 0.034 0.000 0.741 72 K HN 0.151 nan 8.250 nan 0.000 0.452 73 L N -0.535 120.724 121.223 0.060 0.000 2.191 73 L HA -0.073 4.267 4.340 0.000 0.000 0.212 73 L C 1.977 178.839 176.870 -0.014 0.000 1.103 73 L CA 1.324 56.177 54.840 0.022 0.000 0.769 73 L CB -0.362 41.707 42.059 0.016 0.000 0.908 73 L HN -0.064 nan 8.230 nan 0.000 0.438 74 F N 1.393 121.333 119.950 -0.017 0.000 2.186 74 F HA -0.156 4.371 4.527 0.000 0.000 0.299 74 F C 2.283 178.083 175.800 -0.000 0.000 1.090 74 F CA 1.734 59.730 58.000 -0.006 0.000 1.307 74 F CB -0.383 38.620 39.000 0.004 0.000 1.019 74 F HN 0.314 nan 8.300 nan 0.000 0.489 75 N N -0.524 118.236 118.700 0.101 0.000 2.515 75 N HA -0.094 4.646 4.740 0.000 0.000 0.185 75 N C 1.239 176.742 175.510 -0.013 0.000 1.109 75 N CA 1.056 54.137 53.050 0.052 0.000 0.903 75 N CB -0.125 38.398 38.487 0.059 0.000 0.969 75 N HN 0.081 nan 8.380 nan 0.000 0.450 76 S N -0.649 115.018 115.700 -0.055 0.000 2.503 76 S HA 0.219 4.689 4.470 0.000 0.000 0.217 76 S C 0.863 175.400 174.600 -0.105 0.000 0.999 76 S CA -0.131 58.028 58.200 -0.068 0.000 0.914 76 S CB 0.586 63.751 63.200 -0.059 0.000 0.782 76 S HN 0.144 nan 8.310 nan 0.000 0.520 77 L N 0.871 121.988 121.223 -0.177 0.000 2.635 77 L HA 0.535 4.875 4.340 0.000 0.000 0.250 77 L C 0.464 177.254 176.870 -0.134 0.000 1.117 77 L CA -0.637 54.088 54.840 -0.191 0.000 0.834 77 L CB 0.444 42.305 42.059 -0.330 0.000 1.544 77 L HN 0.060 nan 8.230 nan 0.000 0.511 78 K N 0.000 120.330 120.400 -0.117 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 78 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543