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_A 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 0.000 176.348 176.300 0.080 0.000 2.045 4 D CA 0.000 54.054 54.000 0.089 0.000 0.868 4 D CB 0.000 40.903 40.800 0.172 0.000 0.688 5 G N -0.133 108.730 108.800 0.105 0.000 2.205 5 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.261 5 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.261 5 G C -0.319 174.630 174.900 0.082 0.000 0.980 5 G CA 0.295 45.507 45.100 0.187 0.000 0.632 5 G HN 0.343 nan 8.290 nan 0.000 0.533 6 Y N 0.292 120.589 120.300 -0.005 0.000 2.539 6 Y HA 0.558 5.108 4.550 -0.000 0.000 0.352 6 Y C 1.161 177.058 175.900 -0.005 0.000 1.004 6 Y CA -0.681 57.356 58.100 -0.106 0.000 1.278 6 Y CB 0.203 38.583 38.460 -0.132 0.000 1.136 6 Y HN 0.076 nan 8.280 nan 0.000 0.528 7 F N 0.177 120.158 119.950 0.052 0.000 2.664 7 F HA 0.092 4.619 4.527 -0.000 0.000 0.296 7 F C 0.862 176.681 175.800 0.031 0.000 1.125 7 F CA 0.523 58.544 58.000 0.035 0.000 1.444 7 F CB 0.440 39.450 39.000 0.016 0.000 1.114 7 F HN 0.311 nan 8.300 nan 0.000 0.576 8 E N 0.232 120.544 120.200 0.188 0.000 2.221 8 E HA 0.318 4.668 4.350 -0.000 0.000 0.268 8 E C -2.383 174.228 176.600 0.018 0.000 0.933 8 E CA -2.542 53.912 56.400 0.090 0.000 0.809 8 E CB 0.752 30.502 29.700 0.083 0.000 1.190 8 E HN -0.151 nan 8.360 nan 0.000 0.406 9 P HA -0.014 nan 4.420 nan 0.000 0.268 9 P C 0.963 178.181 177.300 -0.136 0.000 1.205 9 P CA 0.161 63.212 63.100 -0.082 0.000 0.771 9 P CB 0.375 32.040 31.700 -0.059 0.000 0.858 10 T N -0.299 114.093 114.554 -0.270 0.000 2.759 10 T HA -0.255 4.095 4.350 -0.000 0.000 0.269 10 T C 1.385 175.978 174.700 -0.179 0.000 1.042 10 T CA 1.297 63.175 62.100 -0.369 0.000 1.140 10 T CB -0.916 67.624 68.868 -0.546 0.000 0.864 10 T HN 0.433 nan 8.240 nan 0.000 0.455 11 Q N 0.927 120.650 119.800 -0.128 0.000 2.437 11 Q HA -0.012 4.328 4.340 -0.000 0.000 0.210 11 Q C 1.735 177.708 176.000 -0.046 0.000 0.972 11 Q CA 0.936 56.694 55.803 -0.074 0.000 0.903 11 Q CB -0.129 28.573 28.738 -0.061 0.000 0.967 11 Q HN 0.732 nan 8.270 nan 0.000 0.486 12 E N 0.110 120.283 120.200 -0.044 0.000 2.481 12 E HA 0.140 4.490 4.350 -0.000 0.000 0.198 12 E C -0.278 176.320 176.600 -0.002 0.000 1.027 12 E CA 0.048 56.437 56.400 -0.017 0.000 0.900 12 E CB 0.507 30.201 29.700 -0.010 0.000 0.993 12 E HN 0.249 nan 8.360 nan 0.000 0.482 13 L N 1.127 122.346 121.223 -0.006 0.000 2.362 13 L HA 0.282 4.622 4.340 -0.000 0.000 0.271 13 L C 0.477 177.367 176.870 0.033 0.000 1.002 13 L CA -0.978 53.878 54.840 0.028 0.000 0.818 13 L CB 1.861 43.953 42.059 0.053 0.000 1.298 13 L HN -0.065 nan 8.230 nan 0.000 0.420 14 S N -0.518 115.212 115.700 0.051 0.000 2.589 14 S HA 0.081 4.551 4.470 -0.000 0.000 0.265 14 S C 0.568 175.214 174.600 0.076 0.000 1.342 14 S CA -0.605 57.627 58.200 0.055 0.000 1.005 14 S CB 0.923 64.157 63.200 0.057 0.000 0.909 14 S HN 0.633 nan 8.310 nan 0.000 0.555 15 D N 0.827 121.269 120.400 0.071 0.000 2.149 15 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 15 D C 1.745 178.118 176.300 0.122 0.000 1.001 15 D CA 1.954 56.007 54.000 0.088 0.000 0.849 15 D CB -0.325 40.518 40.800 0.072 0.000 0.939 15 D HN 0.894 nan 8.370 nan 0.000 0.449 16 E N -0.107 120.166 120.200 0.120 0.000 2.107 16 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 16 E C 1.687 178.393 176.600 0.177 0.000 0.982 16 E CA 1.158 57.650 56.400 0.153 0.000 0.809 16 E CB 0.139 29.909 29.700 0.116 0.000 0.756 16 E HN 0.108 nan 8.360 nan 0.000 0.459 17 T N 0.931 115.575 114.554 0.149 0.000 2.708 17 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 17 T C 1.857 176.691 174.700 0.223 0.000 1.037 17 T CA 1.411 63.611 62.100 0.166 0.000 1.146 17 T CB -0.201 68.746 68.868 0.133 0.000 0.865 17 T HN 0.208 nan 8.240 nan 0.000 0.435 18 R N 0.984 121.617 120.500 0.223 0.000 2.081 18 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 18 R C 0.858 177.308 176.300 0.252 0.000 1.131 18 R CA 0.822 57.102 56.100 0.299 0.000 0.960 18 R CB -0.337 30.118 30.300 0.258 0.000 0.856 18 R HN 0.407 nan 8.270 nan 0.000 0.436 22 R N 0.932 121.261 120.500 -0.285 0.000 2.117 22 R HA -0.031 4.309 4.340 -0.000 0.000 0.243 22 R C 2.221 178.351 176.300 -0.283 0.000 1.143 22 R CA 1.764 57.668 56.100 -0.328 0.000 0.968 22 R CB -0.242 29.952 30.300 -0.177 0.000 0.863 22 R HN 0.396 nan 8.270 nan 0.000 0.444 23 A N 1.192 123.891 122.820 -0.202 0.000 1.840 23 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 23 A C 2.062 179.616 177.584 -0.049 0.000 1.198 23 A CA 0.982 52.942 52.037 -0.128 0.000 0.608 23 A CB -0.351 18.656 19.000 0.012 0.000 0.839 23 A HN 0.069 nan 8.150 nan 0.000 0.443 24 I N 0.037 120.604 120.570 -0.005 0.000 2.118 24 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 24 I C 2.505 178.590 176.117 -0.053 0.000 1.070 24 I CA 1.630 62.939 61.300 0.016 0.000 1.327 24 I CB -1.156 36.884 38.000 0.066 0.000 1.034 24 I HN 0.407 nan 8.210 nan 0.000 0.405 25 I N 0.379 120.846 120.570 -0.171 0.000 2.315 25 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 25 I C 2.567 178.612 176.117 -0.119 0.000 1.117 25 I CA 1.146 62.346 61.300 -0.167 0.000 1.404 25 I CB 0.112 37.928 38.000 -0.306 0.000 1.071 25 I HN 0.157 nan 8.210 nan 0.000 0.419 26 S N 0.949 116.564 115.700 -0.141 0.000 2.383 26 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 26 S C 1.780 176.357 174.600 -0.040 0.000 1.030 26 S CA 1.571 59.717 58.200 -0.091 0.000 1.002 26 S CB -0.453 62.678 63.200 -0.114 0.000 0.829 26 S HN 0.447 nan 8.310 nan 0.000 0.467 27 L N 2.051 123.256 121.223 -0.029 0.000 2.056 27 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 27 L C 2.172 179.046 176.870 0.006 0.000 1.078 27 L CA 1.626 56.467 54.840 0.002 0.000 0.749 27 L CB -0.484 41.582 42.059 0.012 0.000 0.901 27 L HN 0.082 nan 8.230 nan 0.000 0.433 28 R N -0.235 120.264 120.500 -0.002 0.000 2.091 28 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 28 R C 2.157 178.456 176.300 -0.001 0.000 1.136 28 R CA 1.927 58.028 56.100 0.002 0.000 0.959 28 R CB -0.429 29.872 30.300 0.001 0.000 0.856 28 R HN 0.535 nan 8.270 nan 0.000 0.437 29 E N 0.196 120.391 120.200 -0.008 0.000 2.106 29 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 29 E C 1.972 178.579 176.600 0.011 0.000 0.984 29 E CA 0.772 57.168 56.400 -0.005 0.000 0.806 29 E CB 0.108 29.801 29.700 -0.012 0.000 0.750 29 E HN 0.278 nan 8.360 nan 0.000 0.458 30 E N 0.786 121.003 120.200 0.028 0.000 2.051 30 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 30 E C 2.297 178.917 176.600 0.033 0.000 0.991 30 E CA 0.829 57.262 56.400 0.054 0.000 0.799 30 E CB -0.239 29.509 29.700 0.079 0.000 0.748 30 E HN 0.323 nan 8.360 nan 0.000 0.449 31 L N 0.811 122.046 121.223 0.020 0.000 2.083 31 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 31 L C 2.660 179.535 176.870 0.007 0.000 1.083 31 L CA 1.299 56.147 54.840 0.014 0.000 0.752 31 L CB -0.399 41.666 42.059 0.011 0.000 0.899 31 L HN 0.158 nan 8.230 nan 0.000 0.433 32 E N 0.589 120.789 120.200 -0.001 0.000 2.051 32 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 32 E C 2.276 178.852 176.600 -0.041 0.000 0.991 32 E CA 1.210 57.598 56.400 -0.019 0.000 0.799 32 E CB -0.039 29.646 29.700 -0.025 0.000 0.748 32 E HN 0.413 nan 8.360 nan 0.000 0.449 33 A N 0.603 123.401 122.820 -0.036 0.000 1.892 33 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 33 A C 2.445 180.052 177.584 0.039 0.000 1.188 33 A CA 1.812 53.811 52.037 -0.064 0.000 0.631 33 A CB -0.923 18.103 19.000 0.044 0.000 0.822 33 A HN 0.251 nan 8.150 nan 0.000 0.447 34 V N 0.509 120.471 119.914 0.080 0.000 2.261 34 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 34 V C 2.457 178.597 176.094 0.076 0.000 1.047 34 V CA 2.473 64.833 62.300 0.100 0.000 1.015 34 V CB -0.814 31.036 31.823 0.045 0.000 0.642 34 V HN 0.687 nan 8.190 nan 0.000 0.446 35 D N -0.119 120.298 120.400 0.028 0.000 2.104 35 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 35 D C 1.883 178.186 176.300 0.004 0.000 0.994 35 D CA 1.471 55.479 54.000 0.014 0.000 0.830 35 D CB -0.151 40.648 40.800 -0.002 0.000 0.959 35 D HN 0.246 nan 8.370 nan 0.000 0.452 36 L N -0.259 120.938 121.223 -0.044 0.000 2.109 36 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 36 L C 2.159 178.994 176.870 -0.059 0.000 1.086 36 L CA 1.078 55.863 54.840 -0.091 0.000 0.760 36 L CB -0.951 40.997 42.059 -0.184 0.000 0.910 36 L HN 0.140 nan 8.230 nan 0.000 0.437 37 Y N -0.375 119.924 120.300 -0.001 0.000 2.200 37 Y HA -0.214 4.336 4.550 0.000 0.000 0.290 37 Y C 2.624 178.523 175.900 -0.001 0.000 1.137 37 Y CA 1.321 59.420 58.100 -0.000 0.000 1.163 37 Y CB -0.771 37.686 38.460 -0.005 0.000 0.988 37 Y HN 0.285 nan 8.280 nan 0.000 0.518 38 N N -0.024 118.773 118.700 0.161 0.000 2.104 38 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 38 N C 1.684 177.231 175.510 0.063 0.000 1.024 38 N CA 1.722 54.824 53.050 0.086 0.000 0.853 38 N CB -0.130 38.391 38.487 0.056 0.000 1.008 38 N HN 0.422 nan 8.380 nan 0.000 0.424 39 Q N -0.393 119.436 119.800 0.049 0.000 2.046 39 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 39 Q C 2.111 178.134 176.000 0.038 0.000 0.975 39 Q CA 1.120 56.941 55.803 0.030 0.000 0.836 39 Q CB -0.061 28.683 28.738 0.011 0.000 0.896 39 Q HN 0.343 nan 8.270 nan 0.000 0.428 40 R N -0.090 120.443 120.500 0.056 0.000 2.120 40 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 40 R C 2.265 178.608 176.300 0.071 0.000 1.123 40 R CA 0.987 57.127 56.100 0.067 0.000 0.975 40 R CB -0.239 30.118 30.300 0.094 0.000 0.866 40 R HN 0.091 nan 8.270 nan 0.000 0.446 41 V N 1.648 121.610 119.914 0.080 0.000 2.307 41 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 41 V C 2.146 178.262 176.094 0.037 0.000 1.045 41 V CA 1.793 64.127 62.300 0.057 0.000 1.024 41 V CB -0.560 31.293 31.823 0.050 0.000 0.651 41 V HN 0.387 nan 8.190 nan 0.000 0.449 42 N N 0.858 119.579 118.700 0.034 0.000 2.149 42 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 42 N C 1.539 177.062 175.510 0.021 0.000 1.019 42 N CA 1.950 55.014 53.050 0.024 0.000 0.857 42 N CB -0.128 38.372 38.487 0.022 0.000 0.997 42 N HN 0.455 nan 8.380 nan 0.000 0.426 43 A N -0.627 122.207 122.820 0.024 0.000 2.238 43 A HA 0.164 4.484 4.320 -0.000 0.000 0.210 43 A C 1.166 178.762 177.584 0.021 0.000 1.179 43 A CA -0.229 51.820 52.037 0.020 0.000 0.827 43 A CB -0.577 18.434 19.000 0.018 0.000 0.856 43 A HN 0.408 nan 8.150 nan 0.000 0.488 44 C N 0.358 119.673 119.300 0.025 0.000 2.604 44 C HA 0.427 4.887 4.460 -0.000 0.000 0.396 44 C C 1.512 176.513 174.990 0.018 0.000 1.282 44 C CA -0.288 58.745 59.018 0.025 0.000 2.292 44 C CB 0.338 28.097 27.740 0.032 0.000 2.633 44 C HN 0.561 nan 8.230 nan 0.000 0.620 45 K N 1.504 121.914 120.400 0.016 0.000 2.312 45 K HA 0.118 4.438 4.320 -0.000 0.000 0.206 45 K C 0.412 177.018 176.600 0.010 0.000 1.121 45 K CA 0.052 56.346 56.287 0.012 0.000 0.923 45 K CB -0.731 31.775 32.500 0.010 0.000 1.162 45 K HN 0.753 nan 8.250 nan 0.000 0.478 46 D N 2.370 122.777 120.400 0.011 0.000 2.472 46 D HA -0.069 4.571 4.640 -0.000 0.000 0.248 46 D C 0.740 177.045 176.300 0.007 0.000 1.174 46 D CA 0.365 54.370 54.000 0.008 0.000 0.883 46 D CB 1.198 42.004 40.800 0.008 0.000 1.149 46 D HN -0.181 nan 8.370 nan 0.000 0.488 47 K N 3.055 123.458 120.400 0.004 0.000 2.155 47 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 47 K C 1.498 178.098 176.600 -0.001 0.000 1.052 47 K CA 1.253 57.541 56.287 0.002 0.000 0.948 47 K CB 0.135 32.635 32.500 0.001 0.000 0.728 47 K HN 0.389 nan 8.250 nan 0.000 0.448 48 E N -0.087 120.111 120.200 -0.003 0.000 2.028 48 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 48 E C 1.702 178.296 176.600 -0.010 0.000 0.984 48 E CA 0.712 57.106 56.400 -0.010 0.000 0.800 48 E CB -0.404 29.290 29.700 -0.011 0.000 0.758 48 E HN 0.083 nan 8.360 nan 0.000 0.448 49 L N 1.723 122.945 121.223 -0.001 0.000 1.997 49 L HA -0.281 4.059 4.340 -0.000 0.000 0.216 49 L C 2.112 178.987 176.870 0.008 0.000 1.074 49 L CA 2.047 56.892 54.840 0.007 0.000 0.763 49 L CB -0.505 41.565 42.059 0.018 0.000 0.890 49 L HN 0.048 nan 8.230 nan 0.000 0.434 50 K N -1.040 119.366 120.400 0.010 0.000 2.044 50 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 50 K C 1.961 178.561 176.600 -0.001 0.000 1.049 50 K CA 1.637 57.931 56.287 0.012 0.000 0.927 50 K CB -0.311 32.196 32.500 0.012 0.000 0.713 50 K HN 0.476 nan 8.250 nan 0.000 0.443 51 A N 1.301 124.117 122.820 -0.006 0.000 1.940 51 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 51 A C 2.069 179.643 177.584 -0.017 0.000 1.176 51 A CA 1.614 53.645 52.037 -0.009 0.000 0.631 51 A CB -0.575 18.417 19.000 -0.013 0.000 0.814 51 A HN 0.374 nan 8.150 nan 0.000 0.446 52 I N -0.294 120.254 120.570 -0.036 0.000 2.142 52 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 52 I C 2.374 178.434 176.117 -0.095 0.000 1.078 52 I CA 1.399 62.664 61.300 -0.059 0.000 1.343 52 I CB -0.543 37.426 38.000 -0.050 0.000 1.046 52 I HN 0.285 nan 8.210 nan 0.000 0.405 53 L N 0.742 121.909 121.223 -0.094 0.000 2.042 53 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 53 L C 2.866 179.542 176.870 -0.324 0.000 1.076 53 L CA 1.470 56.183 54.840 -0.212 0.000 0.749 53 L CB -0.902 41.190 42.059 0.055 0.000 0.893 53 L HN 0.250 nan 8.230 nan 0.000 0.432 54 A N -0.875 121.869 122.820 -0.127 0.000 1.898 54 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 54 A C 2.336 179.854 177.584 -0.111 0.000 1.181 54 A CA 1.606 53.587 52.037 -0.094 0.000 0.620 54 A CB -0.925 18.056 19.000 -0.032 0.000 0.819 54 A HN 0.541 nan 8.150 nan 0.000 0.442 55 H N 0.741 119.711 119.070 -0.166 0.000 2.319 55 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 55 H C 1.732 176.930 175.328 -0.217 0.000 1.092 55 H CA 2.173 58.129 56.048 -0.153 0.000 1.302 55 H CB -0.186 29.507 29.762 -0.115 0.000 1.373 55 H HN 0.412 nan 8.280 nan 0.000 0.497 56 N N 1.016 119.587 118.700 -0.215 0.000 2.084 56 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 56 N C 2.271 177.528 175.510 -0.421 0.000 1.030 56 N CA 0.913 53.740 53.050 -0.372 0.000 0.849 56 N CB -0.658 37.475 38.487 -0.591 0.000 1.012 56 N HN 0.384 nan 8.380 nan 0.000 0.423 57 R N 0.917 121.113 120.500 -0.505 0.000 2.119 57 R HA -0.169 4.171 4.340 -0.000 0.000 0.246 57 R C 0.613 176.829 176.300 -0.139 0.000 1.146 57 R CA 1.858 57.869 56.100 -0.148 0.000 0.962 57 R CB -0.109 30.155 30.300 -0.060 0.000 0.863 57 R HN 0.167 nan 8.270 nan 0.000 0.442 58 D N -0.018 120.265 120.400 -0.195 0.000 2.224 58 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 58 D C 1.699 177.854 176.300 -0.241 0.000 0.965 58 D CA 0.853 54.744 54.000 -0.182 0.000 0.852 58 D CB -0.079 40.625 40.800 -0.160 0.000 0.947 58 D HN 0.405 nan 8.370 nan 0.000 0.494 59 E N 0.681 120.676 120.200 -0.341 0.000 2.106 59 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 59 E C 1.703 177.944 176.600 -0.599 0.000 0.984 59 E CA 0.652 56.815 56.400 -0.395 0.000 0.806 59 E CB 0.102 29.580 29.700 -0.369 0.000 0.750 59 E HN 0.316 nan 8.360 nan 0.000 0.458 60 E N 1.228 121.153 120.200 -0.458 0.000 2.150 60 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 60 E C 1.829 178.284 176.600 -0.242 0.000 0.985 60 E CA 0.665 56.809 56.400 -0.428 0.000 0.814 60 E CB -0.192 29.464 29.700 -0.073 0.000 0.752 60 E HN 0.234 nan 8.360 nan 0.000 0.466 61 K N 0.886 121.187 120.400 -0.164 0.000 2.127 61 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 61 K C 2.166 178.726 176.600 -0.066 0.000 1.047 61 K CA 1.411 57.647 56.287 -0.086 0.000 0.927 61 K CB -0.057 32.401 32.500 -0.070 0.000 0.716 61 K HN 0.164 nan 8.250 nan 0.000 0.450 62 E N 0.309 120.441 120.200 -0.114 0.000 2.072 62 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 62 E C 1.787 178.447 176.600 0.101 0.000 0.982 62 E CA 1.082 57.472 56.400 -0.017 0.000 0.803 62 E CB 0.045 29.735 29.700 -0.017 0.000 0.755 62 E HN 0.555 nan 8.360 nan 0.000 0.453 63 H N -0.338 118.726 119.070 -0.009 0.000 2.353 63 H HA -0.072 4.484 4.556 -0.000 0.000 0.300 63 H C 2.176 177.500 175.328 -0.008 0.000 1.090 63 H CA 0.669 56.711 56.048 -0.009 0.000 1.327 63 H CB 0.018 29.775 29.762 -0.008 0.000 1.383 63 H HN 0.231 nan 8.280 nan 0.000 0.508 64 A N 2.047 124.934 122.820 0.111 0.000 1.865 64 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 64 A C 1.846 179.451 177.584 0.035 0.000 1.191 64 A CA 0.929 52.997 52.037 0.051 0.000 0.623 64 A CB -0.970 18.044 19.000 0.022 0.000 0.826 64 A HN 0.445 nan 8.150 nan 0.000 0.444 68 L N 1.723 122.959 121.223 0.022 0.000 2.012 68 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 68 L C 2.306 179.133 176.870 -0.072 0.000 1.073 68 L CA 2.644 57.438 54.840 -0.076 0.000 0.748 68 L CB -0.331 41.662 42.059 -0.110 0.000 0.891 68 L HN 0.395 nan 8.230 nan 0.000 0.431 69 E N -1.411 118.791 120.200 0.003 0.000 2.110 69 E HA -0.306 4.044 4.350 -0.000 0.000 0.193 69 E C 2.036 178.657 176.600 0.035 0.000 0.988 69 E CA 1.680 58.084 56.400 0.007 0.000 0.804 69 E CB -0.710 29.014 29.700 0.041 0.000 0.745 69 E HN 0.555 nan 8.360 nan 0.000 0.458 70 W N 0.576 121.846 121.300 -0.050 0.000 2.358 70 W HA -0.108 4.552 4.660 -0.000 0.000 0.303 70 W C 1.826 178.322 176.519 -0.039 0.000 1.208 70 W CA 1.931 59.256 57.345 -0.034 0.000 1.274 70 W CB -0.257 29.188 29.460 -0.025 0.000 1.138 70 W HN 0.086 nan 8.180 nan 0.000 0.515 71 I N 0.511 121.170 120.570 0.147 0.000 2.163 71 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 71 I C 2.787 178.770 176.117 -0.224 0.000 1.085 71 I CA 1.956 63.227 61.300 -0.047 0.000 1.347 71 I CB -0.812 37.196 38.000 0.013 0.000 1.044 71 I HN -0.011 nan 8.210 nan 0.000 0.408 72 R N 1.374 121.746 120.500 -0.213 0.000 2.103 72 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 72 R C 2.311 178.511 176.300 -0.166 0.000 1.142 72 R CA 1.583 57.578 56.100 -0.175 0.000 0.960 72 R CB -0.153 30.057 30.300 -0.149 0.000 0.858 72 R HN 0.346 nan 8.270 nan 0.000 0.439 73 R N -0.120 120.236 120.500 -0.239 0.000 2.280 73 R HA -0.052 4.288 4.340 -0.000 0.000 0.207 73 R C 1.612 177.735 176.300 -0.295 0.000 1.043 73 R CA 1.104 57.062 56.100 -0.238 0.000 1.006 73 R CB -0.113 30.056 30.300 -0.218 0.000 0.885 73 R HN 0.451 nan 8.270 nan 0.000 0.467 74 C N -1.277 117.781 119.300 -0.404 0.000 2.969 74 C HA 0.369 4.829 4.460 -0.000 0.000 0.260 74 C C -0.265 174.611 174.990 -0.190 0.000 1.618 74 C CA -0.991 57.832 59.018 -0.325 0.000 1.774 74 C CB -0.304 27.146 27.740 -0.484 0.000 3.063 74 C HN 0.049 nan 8.230 nan 0.000 0.506 75 D N 1.197 121.529 120.400 -0.114 0.000 2.364 75 D HA 0.325 4.965 4.640 -0.000 0.000 0.251 75 D C -2.105 174.215 176.300 0.033 0.000 1.282 75 D CA -1.182 52.816 54.000 -0.004 0.000 0.927 75 D CB 1.741 42.597 40.800 0.092 0.000 1.267 75 D HN -0.012 nan 8.370 nan 0.000 0.531 76 P HA -0.037 nan 4.420 nan 0.000 0.218 76 P C 1.158 178.486 177.300 0.047 0.000 1.149 76 P CA 0.917 64.029 63.100 0.020 0.000 0.817 76 P CB 0.419 32.121 31.700 0.003 0.000 0.785 77 A N -1.381 121.466 122.820 0.045 0.000 1.930 77 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 77 A C 2.019 179.651 177.584 0.080 0.000 1.175 77 A CA 1.202 53.260 52.037 0.034 0.000 0.627 77 A CB -1.692 17.301 19.000 -0.011 0.000 0.815 77 A HN 0.068 nan 8.150 nan 0.000 0.443 78 F N 0.892 120.835 119.950 -0.011 0.000 2.146 78 F HA -0.096 4.431 4.527 0.000 0.000 0.298 78 F C 1.950 177.750 175.800 -0.000 0.000 1.096 78 F CA 1.365 59.361 58.000 -0.006 0.000 1.275 78 F CB -0.564 38.428 39.000 -0.013 0.000 1.008 78 F HN 0.389 nan 8.300 nan 0.000 0.480 79 D N 0.218 120.751 120.400 0.222 0.000 2.104 79 D HA -0.251 4.389 4.640 -0.000 0.000 0.194 79 D C 2.280 178.646 176.300 0.110 0.000 0.994 79 D CA 1.680 55.748 54.000 0.112 0.000 0.830 79 D CB -0.332 40.497 40.800 0.047 0.000 0.959 79 D HN 0.257 nan 8.370 nan 0.000 0.452 80 K N 0.022 120.480 120.400 0.097 0.000 2.103 80 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 80 K C 1.778 178.441 176.600 0.105 0.000 1.048 80 K CA 1.280 57.612 56.287 0.075 0.000 0.930 80 K CB 0.032 32.563 32.500 0.052 0.000 0.716 80 K HN 0.115 nan 8.250 nan 0.000 0.444 81 E N 0.936 121.232 120.200 0.159 0.000 2.046 81 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 81 E C 2.236 179.008 176.600 0.287 0.000 0.982 81 E CA 0.840 57.381 56.400 0.235 0.000 0.800 81 E CB -0.238 29.573 29.700 0.186 0.000 0.756 81 E HN 0.363 nan 8.360 nan 0.000 0.449 82 L N 1.445 122.812 121.223 0.240 0.000 2.083 82 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 82 L C 2.601 179.529 176.870 0.097 0.000 1.083 82 L CA 1.610 56.540 54.840 0.150 0.000 0.752 82 L CB -0.595 41.503 42.059 0.064 0.000 0.899 82 L HN 0.165 nan 8.230 nan 0.000 0.433 83 K N -0.751 119.701 120.400 0.086 0.000 2.209 83 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 83 K C 1.260 177.868 176.600 0.013 0.000 1.048 83 K CA 1.593 57.914 56.287 0.056 0.000 0.940 83 K CB -0.247 32.281 32.500 0.046 0.000 0.729 83 K HN 0.173 nan 8.250 nan 0.000 0.451 84 D N 0.111 120.507 120.400 -0.006 0.000 2.183 84 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 84 D C 1.211 177.264 176.300 -0.411 0.000 0.969 84 D CA 1.186 55.054 54.000 -0.220 0.000 0.842 84 D CB 0.031 40.650 40.800 -0.303 0.000 0.957 84 D HN 0.406 nan 8.370 nan 0.000 0.484 85 Y N -0.753 119.544 120.300 -0.005 0.000 2.535 85 Y HA 0.222 4.772 4.550 -0.000 0.000 0.264 85 Y C 0.571 176.428 175.900 -0.073 0.000 1.087 85 Y CA -0.686 57.399 58.100 -0.024 0.000 1.285 85 Y CB 0.342 38.789 38.460 -0.021 0.000 1.200 85 Y HN -0.165 nan 8.280 nan 0.000 0.514 86 L N 0.964 122.186 121.223 -0.001 0.000 2.455 86 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 86 L C -0.543 176.199 176.870 -0.212 0.000 1.174 86 L CA 0.130 54.792 54.840 -0.297 0.000 0.869 86 L CB -0.664 41.094 42.059 -0.502 0.000 1.130 86 L HN 0.351 nan 8.230 nan 0.000 0.474 87 F N 0.836 120.814 119.950 0.047 0.000 2.999 87 F HA -0.225 4.302 4.527 0.000 0.000 0.291 87 F C 0.774 176.586 175.800 0.021 0.000 0.824 87 F CA 0.670 58.686 58.000 0.028 0.000 1.255 87 F CB -2.803 36.207 39.000 0.016 0.000 1.333 87 F HN 0.560 nan 8.300 nan 0.000 0.502 88 T N -2.417 112.209 114.554 0.119 0.000 2.923 88 T HA 0.595 4.945 4.350 -0.000 0.000 0.281 88 T C 1.015 175.757 174.700 0.070 0.000 0.995 88 T CA -0.101 62.045 62.100 0.078 0.000 0.985 88 T CB 2.119 71.008 68.868 0.036 0.000 1.114 88 T HN 0.203 nan 8.240 nan 0.000 0.548 89 N N -0.699 118.029 118.700 0.046 0.000 2.181 89 N HA 0.053 4.793 4.740 -0.000 0.000 0.207 89 N C 0.090 175.616 175.510 0.026 0.000 1.182 89 N CA -0.410 52.662 53.050 0.037 0.000 0.893 89 N CB -0.049 38.455 38.487 0.028 0.000 1.032 89 N HN 0.837 nan 8.380 nan 0.000 0.513 90 K N 0.742 121.154 120.400 0.020 0.000 2.090 90 K HA 0.542 4.862 4.320 -0.000 0.000 0.250 90 K C -2.470 174.148 176.600 0.029 0.000 1.004 90 K CA -1.653 54.637 56.287 0.006 0.000 0.919 90 K CB -0.216 32.278 32.500 -0.011 0.000 1.045 90 K HN -0.174 nan 8.250 nan 0.000 0.471 91 P HA 0.076 nan 4.420 nan 0.000 0.265 91 P C 0.140 177.507 177.300 0.111 0.000 1.222 91 P CA -0.070 63.065 63.100 0.058 0.000 0.767 91 P CB 0.344 32.043 31.700 -0.001 0.000 0.801 92 I N 2.109 122.761 120.570 0.137 0.000 2.099 92 I HA -0.326 3.844 4.170 -0.000 0.000 0.239 92 I C 1.884 178.114 176.117 0.187 0.000 1.066 92 I CA 2.365 63.781 61.300 0.193 0.000 1.324 92 I CB -0.420 37.653 38.000 0.121 0.000 1.037 92 I HN 0.398 nan 8.210 nan 0.000 0.401 93 A N -2.390 120.506 122.820 0.126 0.000 2.011 93 A HA 0.134 4.454 4.320 -0.000 0.000 0.204 93 A C 0.821 178.501 177.584 0.160 0.000 1.520 93 A CA 0.167 52.271 52.037 0.112 0.000 0.819 93 A CB -0.335 18.696 19.000 0.051 0.000 1.087 93 A HN 0.509 nan 8.150 nan 0.000 0.526 94 H N 0.000 119.086 119.070 0.027 0.000 2.539 94 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 94 H CA 0.000 56.060 56.048 0.020 0.000 1.023 94 H CB 0.000 29.776 29.762 0.022 0.000 1.292 94 H HN 0.000 nan 8.280 nan 0.000 0.496