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 3k6c_1_H DATA FIRST_RESID 4 DATA SEQUENCE DGYFEPTQEL SDETRDXHRA IISLREELEA VDLYNQRVNA CKDKELKAIL DATA SEQUENCE AHNRDEEKEH AAXLLEWIRR CDPAFDKELK DYLFTNKPIA H 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.232 176.300 -0.113 0.000 2.045 4 D CA 0.000 53.959 54.000 -0.068 0.000 0.868 4 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 5 G N 0.606 109.403 108.800 -0.006 0.000 2.588 5 G HA2 0.384 4.344 3.960 -0.000 0.000 0.297 5 G HA3 0.384 4.344 3.960 -0.000 0.000 0.297 5 G C -1.163 173.745 174.900 0.012 0.000 0.874 5 G CA 0.391 45.534 45.100 0.071 0.000 1.607 5 G HN 0.050 nan 8.290 nan 0.000 0.486 6 Y N 1.538 121.863 120.300 0.042 0.000 2.335 6 Y HA 0.440 4.990 4.550 -0.000 0.000 0.338 6 Y C 0.401 176.334 175.900 0.054 0.000 0.977 6 Y CA -1.186 56.904 58.100 -0.017 0.000 1.114 6 Y CB 1.760 40.154 38.460 -0.109 0.000 1.182 6 Y HN 0.440 nan 8.280 nan 0.000 0.463 7 F N -0.002 119.992 119.950 0.073 0.000 2.746 7 F HA 0.204 4.731 4.527 -0.000 0.000 0.297 7 F C 0.561 176.380 175.800 0.031 0.000 1.113 7 F CA 0.178 58.204 58.000 0.044 0.000 1.367 7 F CB 0.452 39.466 39.000 0.024 0.000 1.111 7 F HN 0.324 nan 8.300 nan 0.000 0.590 8 E N 0.085 120.395 120.200 0.185 0.000 2.288 8 E HA 0.341 4.691 4.350 -0.000 0.000 0.268 8 E C -2.522 174.076 176.600 -0.004 0.000 0.885 8 E CA -2.343 54.102 56.400 0.077 0.000 0.767 8 E CB 1.295 31.036 29.700 0.068 0.000 1.220 8 E HN -0.181 nan 8.360 nan 0.000 0.427 9 P HA -0.055 nan 4.420 nan 0.000 0.264 9 P C 1.073 178.260 177.300 -0.190 0.000 1.183 9 P CA 0.373 63.406 63.100 -0.112 0.000 0.763 9 P CB 0.421 32.076 31.700 -0.074 0.000 0.807 10 T N 0.267 114.621 114.554 -0.332 0.000 2.737 10 T HA -0.298 4.052 4.350 -0.000 0.000 0.269 10 T C 1.481 176.058 174.700 -0.204 0.000 1.040 10 T CA 1.623 63.469 62.100 -0.424 0.000 1.142 10 T CB -0.894 67.662 68.868 -0.520 0.000 0.861 10 T HN 0.612 nan 8.240 nan 0.000 0.456 11 Q N 1.090 120.806 119.800 -0.140 0.000 2.364 11 Q HA 0.001 4.341 4.340 -0.000 0.000 0.207 11 Q C 1.479 177.445 176.000 -0.057 0.000 0.970 11 Q CA 1.200 56.953 55.803 -0.082 0.000 0.888 11 Q CB -0.399 28.300 28.738 -0.065 0.000 0.951 11 Q HN 0.620 nan 8.270 nan 0.000 0.469 12 E N 0.691 120.856 120.200 -0.059 0.000 2.419 12 E HA 0.255 4.605 4.350 -0.000 0.000 0.190 12 E C -0.745 175.842 176.600 -0.022 0.000 1.040 12 E CA -0.145 56.236 56.400 -0.032 0.000 0.900 12 E CB 0.403 30.089 29.700 -0.024 0.000 1.054 12 E HN 0.308 nan 8.360 nan 0.000 0.462 13 L N 1.011 122.215 121.223 -0.031 0.000 2.409 13 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 13 L C 0.276 177.152 176.870 0.011 0.000 0.980 13 L CA -0.980 53.859 54.840 -0.002 0.000 0.826 13 L CB 1.963 44.025 42.059 0.006 0.000 1.268 13 L HN 0.003 nan 8.230 nan 0.000 0.407 14 S N -0.120 115.597 115.700 0.028 0.000 2.569 14 S HA -0.003 4.467 4.470 -0.000 0.000 0.274 14 S C 0.618 175.251 174.600 0.055 0.000 1.353 14 S CA -0.411 57.811 58.200 0.037 0.000 1.023 14 S CB 0.766 63.991 63.200 0.041 0.000 0.876 14 S HN 0.627 nan 8.310 nan 0.000 0.540 15 D N 0.728 121.161 120.400 0.055 0.000 2.178 15 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 15 D C 1.761 178.120 176.300 0.098 0.000 0.980 15 D CA 1.604 55.646 54.000 0.071 0.000 0.842 15 D CB -0.286 40.550 40.800 0.058 0.000 0.948 15 D HN 0.899 nan 8.370 nan 0.000 0.472 16 E N 0.108 120.364 120.200 0.094 0.000 2.072 16 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 16 E C 1.580 178.264 176.600 0.141 0.000 0.985 16 E CA 1.194 57.665 56.400 0.118 0.000 0.801 16 E CB 0.150 29.901 29.700 0.085 0.000 0.750 16 E HN 0.049 nan 8.360 nan 0.000 0.452 17 T N 0.545 115.170 114.554 0.118 0.000 2.867 17 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 17 T C 1.797 176.603 174.700 0.177 0.000 1.057 17 T CA 0.968 63.145 62.100 0.129 0.000 1.136 17 T CB -0.107 68.819 68.868 0.096 0.000 0.874 17 T HN 0.168 nan 8.240 nan 0.000 0.466 18 R N 0.816 121.422 120.500 0.178 0.000 2.090 18 R HA 0.036 4.376 4.340 -0.000 0.000 0.228 18 R C 0.592 177.020 176.300 0.213 0.000 1.110 18 R CA 0.666 56.911 56.100 0.242 0.000 0.973 18 R CB -0.136 30.285 30.300 0.202 0.000 0.869 18 R HN 0.375 nan 8.270 nan 0.000 0.440 22 R N 0.677 121.040 120.500 -0.229 0.000 2.152 22 R HA 0.083 4.423 4.340 -0.000 0.000 0.232 22 R C 2.024 178.128 176.300 -0.327 0.000 1.117 22 R CA 1.234 57.140 56.100 -0.323 0.000 0.981 22 R CB -0.054 30.141 30.300 -0.174 0.000 0.870 22 R HN 0.384 nan 8.270 nan 0.000 0.451 23 A N 1.023 123.676 122.820 -0.278 0.000 1.898 23 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 23 A C 2.024 179.507 177.584 -0.168 0.000 1.183 23 A CA 0.784 52.668 52.037 -0.255 0.000 0.622 23 A CB -0.126 18.761 19.000 -0.189 0.000 0.824 23 A HN 0.057 nan 8.150 nan 0.000 0.444 24 I N -0.345 120.132 120.570 -0.154 0.000 2.286 24 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 24 I C 2.425 178.441 176.117 -0.167 0.000 1.104 24 I CA 1.217 62.437 61.300 -0.134 0.000 1.397 24 I CB -0.846 37.095 38.000 -0.098 0.000 1.072 24 I HN 0.406 nan 8.210 nan 0.000 0.417 25 I N 0.335 120.737 120.570 -0.280 0.000 2.353 25 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 25 I C 2.552 178.558 176.117 -0.186 0.000 1.119 25 I CA 1.011 62.155 61.300 -0.259 0.000 1.417 25 I CB 0.146 37.897 38.000 -0.416 0.000 1.078 25 I HN 0.055 nan 8.210 nan 0.000 0.421 26 S N 0.844 116.423 115.700 -0.201 0.000 2.368 26 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 26 S C 1.799 176.346 174.600 -0.089 0.000 1.030 26 S CA 1.620 59.734 58.200 -0.143 0.000 0.999 26 S CB -0.460 62.640 63.200 -0.166 0.000 0.844 26 S HN 0.458 nan 8.310 nan 0.000 0.459 27 L N 2.141 123.312 121.223 -0.087 0.000 2.017 27 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 27 L C 2.123 178.974 176.870 -0.031 0.000 1.073 27 L CA 1.720 56.535 54.840 -0.042 0.000 0.745 27 L CB -0.501 41.532 42.059 -0.044 0.000 0.894 27 L HN 0.106 nan 8.230 nan 0.000 0.432 28 R N -0.534 119.935 120.500 -0.051 0.000 2.152 28 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 28 R C 2.092 178.375 176.300 -0.027 0.000 1.117 28 R CA 1.496 57.575 56.100 -0.036 0.000 0.981 28 R CB -0.236 30.038 30.300 -0.044 0.000 0.870 28 R HN 0.540 nan 8.270 nan 0.000 0.451 29 E N 0.310 120.489 120.200 -0.036 0.000 2.033 29 E HA -0.120 4.230 4.350 -0.000 0.000 0.189 29 E C 1.914 178.514 176.600 0.000 0.000 0.979 29 E CA 0.629 57.013 56.400 -0.025 0.000 0.802 29 E CB 0.151 29.829 29.700 -0.038 0.000 0.763 29 E HN 0.184 nan 8.360 nan 0.000 0.449 30 E N 0.761 120.971 120.200 0.016 0.000 2.114 30 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 30 E C 2.213 178.843 176.600 0.050 0.000 1.008 30 E CA 0.991 57.428 56.400 0.061 0.000 0.810 30 E CB -0.242 29.509 29.700 0.086 0.000 0.739 30 E HN 0.318 nan 8.360 nan 0.000 0.456 31 L N 0.518 121.757 121.223 0.027 0.000 2.156 31 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 31 L C 2.613 179.491 176.870 0.014 0.000 1.095 31 L CA 0.938 55.791 54.840 0.022 0.000 0.770 31 L CB -0.254 41.813 42.059 0.012 0.000 0.914 31 L HN 0.140 nan 8.230 nan 0.000 0.439 32 E N 0.407 120.607 120.200 0.001 0.000 2.072 32 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 32 E C 2.223 178.805 176.600 -0.030 0.000 0.985 32 E CA 1.047 57.437 56.400 -0.016 0.000 0.801 32 E CB 0.046 29.731 29.700 -0.025 0.000 0.750 32 E HN 0.446 nan 8.360 nan 0.000 0.452 33 A N 0.513 123.322 122.820 -0.019 0.000 1.972 33 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 33 A C 2.329 179.946 177.584 0.055 0.000 1.169 33 A CA 1.144 53.154 52.037 -0.045 0.000 0.635 33 A CB -0.463 18.558 19.000 0.036 0.000 0.810 33 A HN 0.215 nan 8.150 nan 0.000 0.446 34 V N 0.611 120.579 119.914 0.090 0.000 2.270 34 V HA -0.236 3.883 4.120 -0.000 0.000 0.245 34 V C 2.443 178.584 176.094 0.078 0.000 1.043 34 V CA 2.416 64.784 62.300 0.112 0.000 1.014 34 V CB -0.695 31.166 31.823 0.064 0.000 0.645 34 V HN 0.729 nan 8.190 nan 0.000 0.447 35 D N -0.306 120.113 120.400 0.031 0.000 2.178 35 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 35 D C 1.827 178.132 176.300 0.007 0.000 0.980 35 D CA 1.311 55.321 54.000 0.016 0.000 0.842 35 D CB -0.058 40.743 40.800 0.002 0.000 0.948 35 D HN 0.269 nan 8.370 nan 0.000 0.472 36 L N -0.546 120.660 121.223 -0.028 0.000 2.127 36 L HA -0.009 4.331 4.340 -0.000 0.000 0.203 36 L C 2.008 178.841 176.870 -0.061 0.000 1.080 36 L CA 1.026 55.818 54.840 -0.080 0.000 0.768 36 L CB -0.958 41.001 42.059 -0.166 0.000 0.924 36 L HN 0.086 nan 8.230 nan 0.000 0.444 37 Y N -0.381 119.923 120.300 0.006 0.000 2.224 37 Y HA -0.225 4.325 4.550 -0.000 0.000 0.289 37 Y C 2.588 178.491 175.900 0.005 0.000 1.146 37 Y CA 1.444 59.549 58.100 0.008 0.000 1.182 37 Y CB -0.700 37.766 38.460 0.010 0.000 0.983 37 Y HN 0.304 nan 8.280 nan 0.000 0.524 38 N N -0.016 118.779 118.700 0.158 0.000 2.166 38 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 38 N C 1.633 177.179 175.510 0.059 0.000 1.019 38 N CA 1.562 54.665 53.050 0.087 0.000 0.856 38 N CB -0.106 38.415 38.487 0.057 0.000 0.993 38 N HN 0.414 nan 8.380 nan 0.000 0.426 39 Q N -0.405 119.421 119.800 0.044 0.000 2.079 39 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 39 Q C 2.097 178.118 176.000 0.035 0.000 0.974 39 Q CA 1.122 56.941 55.803 0.026 0.000 0.840 39 Q CB -0.052 28.691 28.738 0.008 0.000 0.898 39 Q HN 0.339 nan 8.270 nan 0.000 0.430 40 R N -0.099 120.432 120.500 0.051 0.000 2.115 40 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 40 R C 2.297 178.638 176.300 0.067 0.000 1.111 40 R CA 0.849 56.986 56.100 0.060 0.000 0.976 40 R CB -0.219 30.131 30.300 0.083 0.000 0.870 40 R HN 0.071 nan 8.270 nan 0.000 0.445 41 V N 1.706 121.668 119.914 0.080 0.000 2.287 41 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 41 V C 2.093 178.209 176.094 0.038 0.000 1.053 41 V CA 1.911 64.246 62.300 0.059 0.000 1.027 41 V CB -0.541 31.315 31.823 0.055 0.000 0.646 41 V HN 0.393 nan 8.190 nan 0.000 0.447 42 N N 0.219 118.939 118.700 0.033 0.000 2.244 42 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 42 N C 1.584 177.105 175.510 0.019 0.000 1.016 42 N CA 1.628 54.692 53.050 0.022 0.000 0.866 42 N CB -0.016 38.482 38.487 0.019 0.000 0.980 42 N HN 0.464 nan 8.380 nan 0.000 0.430 43 A N -0.413 122.420 122.820 0.022 0.000 2.095 43 A HA 0.133 4.453 4.320 -0.000 0.000 0.212 43 A C 1.197 178.792 177.584 0.019 0.000 1.162 43 A CA -0.169 51.879 52.037 0.018 0.000 0.753 43 A CB -0.665 18.344 19.000 0.016 0.000 0.840 43 A HN 0.372 nan 8.150 nan 0.000 0.468 44 C N 0.919 120.234 119.300 0.025 0.000 2.563 44 C HA 0.168 4.628 4.460 -0.000 0.000 0.411 44 C C 1.785 176.786 174.990 0.018 0.000 1.386 44 C CA 0.403 59.436 59.018 0.025 0.000 1.703 44 C CB -0.185 27.574 27.740 0.031 0.000 2.596 44 C HN 0.586 nan 8.230 nan 0.000 0.605 45 K N 2.089 122.499 120.400 0.015 0.000 2.141 45 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 45 K C 0.840 177.446 176.600 0.011 0.000 1.045 45 K CA 0.752 57.045 56.287 0.012 0.000 0.971 45 K CB -0.194 32.311 32.500 0.009 0.000 0.795 45 K HN 0.816 nan 8.250 nan 0.000 0.459 46 D N 0.749 121.156 120.400 0.012 0.000 2.348 46 D HA -0.035 4.605 4.640 -0.000 0.000 0.253 46 D C 0.490 176.795 176.300 0.009 0.000 1.161 46 D CA 0.138 54.144 54.000 0.009 0.000 0.876 46 D CB 0.917 41.722 40.800 0.009 0.000 1.160 46 D HN -0.156 nan 8.370 nan 0.000 0.459 47 K N 3.284 123.688 120.400 0.006 0.000 2.026 47 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 47 K C 1.649 178.251 176.600 0.003 0.000 1.048 47 K CA 1.315 57.605 56.287 0.005 0.000 0.929 47 K CB -0.020 32.481 32.500 0.003 0.000 0.713 47 K HN 0.481 nan 8.250 nan 0.000 0.439 48 E N 0.958 121.158 120.200 -0.000 0.000 2.110 48 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 48 E C 1.827 178.424 176.600 -0.005 0.000 0.988 48 E CA 0.540 56.937 56.400 -0.005 0.000 0.804 48 E CB -0.320 29.376 29.700 -0.007 0.000 0.745 48 E HN 0.072 nan 8.360 nan 0.000 0.458 49 L N 1.067 122.292 121.223 0.003 0.000 2.056 49 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 49 L C 1.988 178.867 176.870 0.015 0.000 1.078 49 L CA 1.815 56.662 54.840 0.011 0.000 0.749 49 L CB -0.445 41.626 42.059 0.021 0.000 0.901 49 L HN -0.029 nan 8.230 nan 0.000 0.433 50 K N -0.647 119.762 120.400 0.016 0.000 2.034 50 K HA -0.262 4.058 4.320 -0.000 0.000 0.214 50 K C 1.981 178.585 176.600 0.008 0.000 1.051 50 K CA 1.922 58.220 56.287 0.017 0.000 0.931 50 K CB -0.325 32.183 32.500 0.014 0.000 0.715 50 K HN 0.486 nan 8.250 nan 0.000 0.446 51 A N 0.733 123.554 122.820 0.002 0.000 1.930 51 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 51 A C 2.068 179.649 177.584 -0.005 0.000 1.175 51 A CA 1.381 53.419 52.037 0.001 0.000 0.627 51 A CB -0.490 18.509 19.000 -0.001 0.000 0.815 51 A HN 0.348 nan 8.150 nan 0.000 0.443 52 I N -0.332 120.221 120.570 -0.029 0.000 2.226 52 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 52 I C 2.366 178.425 176.117 -0.096 0.000 1.100 52 I CA 1.063 62.324 61.300 -0.064 0.000 1.374 52 I CB -0.309 37.657 38.000 -0.055 0.000 1.057 52 I HN 0.299 nan 8.210 nan 0.000 0.413 53 L N 0.371 121.550 121.223 -0.072 0.000 2.027 53 L HA -0.190 4.149 4.340 -0.000 0.000 0.206 53 L C 2.844 179.559 176.870 -0.258 0.000 1.074 53 L CA 1.430 56.190 54.840 -0.134 0.000 0.745 53 L CB -0.704 41.406 42.059 0.086 0.000 0.898 53 L HN 0.242 nan 8.230 nan 0.000 0.433 54 A N -1.163 121.599 122.820 -0.097 0.000 1.898 54 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 54 A C 2.258 179.780 177.584 -0.104 0.000 1.181 54 A CA 1.351 53.342 52.037 -0.077 0.000 0.620 54 A CB -0.897 18.089 19.000 -0.024 0.000 0.819 54 A HN 0.481 nan 8.150 nan 0.000 0.442 55 H N 1.011 119.984 119.070 -0.163 0.000 2.265 55 H HA -0.187 4.369 4.556 -0.000 0.000 0.293 55 H C 1.734 176.927 175.328 -0.226 0.000 1.089 55 H CA 2.376 58.329 56.048 -0.158 0.000 1.244 55 H CB -0.199 29.487 29.762 -0.127 0.000 1.355 55 H HN 0.423 nan 8.280 nan 0.000 0.485 56 N N 0.843 119.460 118.700 -0.138 0.000 2.188 56 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 56 N C 2.255 177.540 175.510 -0.374 0.000 1.018 56 N CA 0.790 53.669 53.050 -0.285 0.000 0.858 56 N CB -0.609 37.546 38.487 -0.553 0.000 0.989 56 N HN 0.401 nan 8.380 nan 0.000 0.426 57 R N 0.959 121.171 120.500 -0.480 0.000 2.113 57 R HA -0.153 4.187 4.340 -0.000 0.000 0.244 57 R C 0.686 176.926 176.300 -0.101 0.000 1.142 57 R CA 1.780 57.800 56.100 -0.132 0.000 0.953 57 R CB -0.037 30.235 30.300 -0.046 0.000 0.860 57 R HN 0.187 nan 8.270 nan 0.000 0.438 58 D N -0.342 119.960 120.400 -0.164 0.000 2.194 58 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 58 D C 1.686 177.868 176.300 -0.196 0.000 0.964 58 D CA 0.855 54.764 54.000 -0.152 0.000 0.846 58 D CB -0.104 40.602 40.800 -0.156 0.000 0.962 58 D HN 0.383 nan 8.370 nan 0.000 0.490 59 E N 0.681 120.715 120.200 -0.277 0.000 2.077 59 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 59 E C 1.751 178.072 176.600 -0.465 0.000 0.989 59 E CA 0.937 57.122 56.400 -0.358 0.000 0.800 59 E CB 0.269 29.765 29.700 -0.340 0.000 0.746 59 E HN 0.091 nan 8.360 nan 0.000 0.452 60 E N 0.652 120.692 120.200 -0.267 0.000 2.110 60 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 60 E C 1.883 178.428 176.600 -0.093 0.000 0.988 60 E CA 0.993 57.308 56.400 -0.141 0.000 0.804 60 E CB -0.179 29.569 29.700 0.079 0.000 0.745 60 E HN 0.307 nan 8.360 nan 0.000 0.458 61 K N 0.854 121.204 120.400 -0.082 0.000 2.113 61 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 61 K C 2.211 178.787 176.600 -0.040 0.000 1.047 61 K CA 1.458 57.720 56.287 -0.042 0.000 0.928 61 K CB -0.116 32.359 32.500 -0.041 0.000 0.716 61 K HN 0.203 nan 8.250 nan 0.000 0.446 62 E N 0.719 120.856 120.200 -0.104 0.000 2.051 62 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 62 E C 1.798 178.423 176.600 0.042 0.000 0.991 62 E CA 1.408 57.775 56.400 -0.056 0.000 0.799 62 E CB -0.048 29.583 29.700 -0.115 0.000 0.748 62 E HN 0.519 nan 8.360 nan 0.000 0.449 63 H N -0.340 118.736 119.070 0.010 0.000 2.319 63 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 63 H C 2.160 177.494 175.328 0.010 0.000 1.092 63 H CA 0.898 56.950 56.048 0.007 0.000 1.302 63 H CB -0.090 29.674 29.762 0.004 0.000 1.373 63 H HN 0.323 nan 8.280 nan 0.000 0.497 64 A N 1.755 124.654 122.820 0.132 0.000 1.940 64 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 64 A C 1.804 179.436 177.584 0.080 0.000 1.176 64 A CA 0.787 52.873 52.037 0.080 0.000 0.631 64 A CB -0.892 18.142 19.000 0.056 0.000 0.814 64 A HN 0.474 nan 8.150 nan 0.000 0.446 68 L N 1.500 122.797 121.223 0.123 0.000 2.017 68 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 68 L C 2.278 179.248 176.870 0.167 0.000 1.073 68 L CA 2.431 57.346 54.840 0.125 0.000 0.745 68 L CB -0.125 42.014 42.059 0.133 0.000 0.894 68 L HN 0.357 nan 8.230 nan 0.000 0.432 69 E N -0.727 119.576 120.200 0.171 0.000 2.070 69 E HA -0.346 4.004 4.350 -0.000 0.000 0.197 69 E C 1.920 178.614 176.600 0.157 0.000 1.004 69 E CA 2.171 58.665 56.400 0.156 0.000 0.805 69 E CB -0.766 29.018 29.700 0.140 0.000 0.744 69 E HN 0.599 nan 8.360 nan 0.000 0.451 70 W N 0.512 121.827 121.300 0.025 0.000 2.338 70 W HA -0.149 4.511 4.660 -0.000 0.000 0.304 70 W C 1.979 178.498 176.519 0.000 0.000 1.212 70 W CA 2.104 59.456 57.345 0.011 0.000 1.264 70 W CB -0.319 29.139 29.460 -0.003 0.000 1.142 70 W HN 0.112 nan 8.180 nan 0.000 0.512 71 I N 1.000 121.734 120.570 0.273 0.000 2.099 71 I HA -0.417 3.752 4.170 -0.000 0.000 0.239 71 I C 2.708 178.785 176.117 -0.067 0.000 1.066 71 I CA 2.430 63.776 61.300 0.076 0.000 1.324 71 I CB -0.834 37.146 38.000 -0.033 0.000 1.037 71 I HN 0.039 nan 8.210 nan 0.000 0.401 72 R N 1.397 121.924 120.500 0.045 0.000 2.127 72 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 72 R C 2.182 178.479 176.300 -0.006 0.000 1.134 72 R CA 1.406 57.578 56.100 0.121 0.000 0.975 72 R CB -0.608 29.825 30.300 0.221 0.000 0.865 72 R HN 0.291 nan 8.270 nan 0.000 0.447 73 R N 0.457 120.890 120.500 -0.111 0.000 2.152 73 R HA -0.067 4.272 4.340 -0.000 0.000 0.232 73 R C 1.142 177.307 176.300 -0.225 0.000 1.117 73 R CA 1.440 57.435 56.100 -0.174 0.000 0.981 73 R CB -0.141 30.008 30.300 -0.252 0.000 0.870 73 R HN 0.554 nan 8.270 nan 0.000 0.451 74 C N -1.297 117.819 119.300 -0.306 0.000 2.638 74 C HA 0.378 4.838 4.460 -0.000 0.000 0.282 74 C C -0.331 174.584 174.990 -0.126 0.000 1.473 74 C CA -1.053 57.814 59.018 -0.251 0.000 1.781 74 C CB -0.421 27.081 27.740 -0.396 0.000 2.780 74 C HN 0.048 nan 8.230 nan 0.000 0.531 75 D N 1.053 121.423 120.400 -0.050 0.000 2.586 75 D HA 0.289 4.929 4.640 -0.000 0.000 0.254 75 D C -1.965 174.383 176.300 0.080 0.000 1.248 75 D CA -1.222 52.798 54.000 0.034 0.000 0.843 75 D CB 1.464 42.306 40.800 0.070 0.000 1.332 75 D HN -0.025 nan 8.370 nan 0.000 0.523 76 P HA -0.128 nan 4.420 nan 0.000 0.217 76 P C 1.141 178.476 177.300 0.058 0.000 1.148 76 P CA 1.144 64.267 63.100 0.038 0.000 0.828 76 P CB 0.399 32.110 31.700 0.019 0.000 0.783 77 A N -1.969 120.898 122.820 0.078 0.000 1.929 77 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 77 A C 2.039 179.690 177.584 0.112 0.000 1.176 77 A CA 1.031 53.117 52.037 0.082 0.000 0.628 77 A CB -1.597 17.454 19.000 0.085 0.000 0.816 77 A HN 0.127 nan 8.150 nan 0.000 0.444 78 F N 0.656 120.616 119.950 0.017 0.000 2.234 78 F HA -0.034 4.492 4.527 -0.000 0.000 0.296 78 F C 1.889 177.706 175.800 0.030 0.000 1.089 78 F CA 1.461 59.476 58.000 0.025 0.000 1.343 78 F CB -0.106 38.907 39.000 0.023 0.000 1.040 78 F HN 0.366 nan 8.300 nan 0.000 0.498 79 D N 0.420 120.925 120.400 0.176 0.000 2.133 79 D HA -0.265 4.375 4.640 -0.000 0.000 0.195 79 D C 2.250 178.558 176.300 0.013 0.000 0.997 79 D CA 1.579 55.630 54.000 0.085 0.000 0.840 79 D CB -0.260 40.579 40.800 0.064 0.000 0.947 79 D HN 0.130 nan 8.370 nan 0.000 0.452 80 K N 0.150 120.552 120.400 0.003 0.000 2.103 80 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 80 K C 1.724 178.302 176.600 -0.036 0.000 1.052 80 K CA 0.968 57.248 56.287 -0.011 0.000 0.945 80 K CB -0.011 32.489 32.500 0.000 0.000 0.722 80 K HN 0.142 nan 8.250 nan 0.000 0.443 81 E N 0.980 121.128 120.200 -0.085 0.000 2.204 81 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 81 E C 2.063 178.611 176.600 -0.087 0.000 0.989 81 E CA 0.455 56.802 56.400 -0.088 0.000 0.824 81 E CB -0.142 29.432 29.700 -0.210 0.000 0.756 81 E HN 0.187 nan 8.360 nan 0.000 0.477 82 L N 1.366 122.482 121.223 -0.179 0.000 1.988 82 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 82 L C 2.194 179.069 176.870 0.007 0.000 1.071 82 L CA 1.697 56.477 54.840 -0.099 0.000 0.744 82 L CB -0.250 41.778 42.059 -0.051 0.000 0.893 82 L HN -0.050 nan 8.230 nan 0.000 0.433 83 K N -0.628 119.780 120.400 0.013 0.000 2.160 83 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 83 K C 1.375 177.966 176.600 -0.015 0.000 1.047 83 K CA 1.529 57.832 56.287 0.026 0.000 0.930 83 K CB -0.235 32.271 32.500 0.010 0.000 0.720 83 K HN 0.400 nan 8.250 nan 0.000 0.450 84 D N -1.182 119.182 120.400 -0.059 0.000 2.349 84 D HA -0.025 4.615 4.640 -0.000 0.000 0.215 84 D C 0.817 176.851 176.300 -0.443 0.000 1.016 84 D CA 0.922 54.797 54.000 -0.208 0.000 0.870 84 D CB 0.351 41.024 40.800 -0.213 0.000 0.917 84 D HN 0.290 nan 8.370 nan 0.000 0.524 85 Y N -0.334 119.931 120.300 -0.059 0.000 2.494 85 Y HA 0.246 4.796 4.550 -0.000 0.000 0.271 85 Y C 1.009 176.861 175.900 -0.080 0.000 1.113 85 Y CA -0.292 57.768 58.100 -0.068 0.000 1.240 85 Y CB 0.853 39.258 38.460 -0.091 0.000 1.268 85 Y HN -0.235 nan 8.280 nan 0.000 0.510 86 L N 0.568 121.817 121.223 0.044 0.000 2.452 86 L HA 0.063 4.403 4.340 -0.000 0.000 0.267 86 L C 0.225 177.082 176.870 -0.022 0.000 1.188 86 L CA -0.041 54.727 54.840 -0.119 0.000 0.821 86 L CB 0.063 42.023 42.059 -0.164 0.000 1.102 86 L HN 0.284 nan 8.230 nan 0.000 0.470 87 F N -1.247 118.717 119.950 0.024 0.000 2.987 87 F HA -0.283 4.244 4.527 -0.000 0.000 0.309 87 F C 1.112 176.915 175.800 0.005 0.000 0.724 87 F CA 0.944 58.952 58.000 0.013 0.000 1.079 87 F CB -2.576 36.428 39.000 0.007 0.000 1.432 87 F HN 0.632 nan 8.300 nan 0.000 0.351 88 T N -1.583 113.025 114.554 0.091 0.000 2.874 88 T HA 0.538 4.888 4.350 -0.000 0.000 0.281 88 T C 0.800 175.524 174.700 0.039 0.000 0.994 88 T CA -0.069 62.064 62.100 0.055 0.000 1.015 88 T CB 1.722 70.599 68.868 0.013 0.000 1.028 88 T HN 0.314 nan 8.240 nan 0.000 0.523 89 N N -1.024 117.693 118.700 0.028 0.000 2.159 89 N HA 0.130 4.870 4.740 -0.000 0.000 0.217 89 N C -0.079 175.439 175.510 0.014 0.000 1.223 89 N CA -0.887 52.176 53.050 0.022 0.000 0.896 89 N CB 0.128 38.629 38.487 0.023 0.000 1.064 89 N HN 0.766 nan 8.380 nan 0.000 0.518 90 K N 1.068 121.474 120.400 0.010 0.000 2.319 90 K HA 0.232 4.552 4.320 -0.000 0.000 0.265 90 K C -2.103 174.509 176.600 0.021 0.000 1.000 90 K CA -1.409 54.883 56.287 0.009 0.000 0.943 90 K CB -0.357 32.140 32.500 -0.005 0.000 0.950 90 K HN -0.057 nan 8.250 nan 0.000 0.485 91 P HA -0.045 nan 4.420 nan 0.000 0.261 91 P C 0.751 178.081 177.300 0.051 0.000 1.203 91 P CA 0.076 63.187 63.100 0.018 0.000 0.767 91 P CB 0.204 31.905 31.700 0.003 0.000 0.785 92 I N 0.711 121.322 120.570 0.067 0.000 2.439 92 I HA 0.046 4.216 4.170 -0.000 0.000 0.251 92 I C 0.906 177.110 176.117 0.145 0.000 1.139 92 I CA 0.566 61.961 61.300 0.159 0.000 1.438 92 I CB -0.527 37.558 38.000 0.142 0.000 1.085 92 I HN 0.138 nan 8.210 nan 0.000 0.427 93 A N 1.241 124.082 122.820 0.035 0.000 2.337 93 A HA 0.505 4.825 4.320 -0.000 0.000 0.329 93 A C 0.158 177.717 177.584 -0.041 0.000 1.146 93 A CA -0.578 51.467 52.037 0.013 0.000 0.800 93 A CB 0.153 19.126 19.000 -0.046 0.000 1.220 93 A HN 0.621 nan 8.150 nan 0.000 0.472 94 H N 0.000 119.091 119.070 0.035 0.000 2.539 94 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 94 H CA 0.000 56.063 56.048 0.026 0.000 1.023 94 H CB 0.000 29.773 29.762 0.019 0.000 1.292 94 H HN 0.000 nan 8.280 nan 0.000 0.496