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 2rb3_1_D DATA FIRST_RESID 2 DATA SEQUENCE AGFcEVcKKL VGYLDRNLEK NSTKQEILAA LEKGcSFLPD PYQKQcDQFV DATA SEQUENCE AEYEPVLIEI LVEVMDPSFV cLKIGAcP 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 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.551 177.584 -0.054 0.000 0.000 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.000 2 A CB 0.000 18.988 19.000 -0.020 0.000 0.000 3 G N -0.266 108.463 108.800 -0.120 0.000 2.440 3 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.218 3 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.218 3 G C 0.972 175.705 174.900 -0.278 0.000 1.154 3 G CA 1.721 46.664 45.100 -0.261 0.000 0.767 3 G HN 0.396 nan 8.290 nan 0.000 0.552 4 F N -0.191 119.735 119.950 -0.041 0.000 2.765 4 F HA 0.255 4.782 4.527 -0.000 0.000 0.302 4 F C 2.370 177.986 175.800 -0.308 0.000 1.111 4 F CA -1.151 56.749 58.000 -0.167 0.000 1.359 4 F CB -0.489 38.423 39.000 -0.146 0.000 1.097 4 F HN 0.216 nan 8.300 nan 0.000 0.577 5 c N 0.432 119.009 118.600 -0.039 0.000 2.436 5 c HA -0.203 4.366 4.570 -0.000 0.000 0.277 5 c C 2.963 176.987 174.090 -0.111 0.000 1.241 5 c CA 1.724 58.000 56.329 -0.088 0.000 1.721 5 c CB -0.649 41.836 42.510 -0.043 0.000 2.043 5 c HN 0.468 nan 8.230 nan 0.000 0.472 6 E N 0.005 120.177 120.200 -0.047 0.000 2.106 6 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 6 E C 2.079 178.640 176.600 -0.065 0.000 0.984 6 E CA 1.343 57.731 56.400 -0.020 0.000 0.806 6 E CB -0.574 29.173 29.700 0.078 0.000 0.750 6 E HN 0.473 nan 8.360 nan 0.000 0.458 7 V N -0.333 119.559 119.914 -0.037 0.000 2.427 7 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 7 V C 2.381 178.261 176.094 -0.356 0.000 1.051 7 V CA 1.818 64.064 62.300 -0.090 0.000 1.048 7 V CB -0.253 31.636 31.823 0.109 0.000 0.666 7 V HN 0.635 nan 8.190 nan 0.000 0.456 8 c N 0.414 118.627 118.600 -0.645 0.000 2.436 8 c HA -0.172 4.398 4.570 -0.000 0.000 0.277 8 c C 2.752 176.682 174.090 -0.266 0.000 1.241 8 c CA 1.817 57.679 56.329 -0.779 0.000 1.721 8 c CB -1.130 40.900 42.510 -0.801 0.000 2.043 8 c HN 0.611 nan 8.230 nan 0.000 0.472 9 K N 0.269 120.553 120.400 -0.193 0.000 2.057 9 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 9 K C 2.247 178.797 176.600 -0.083 0.000 1.049 9 K CA 1.526 57.754 56.287 -0.099 0.000 0.931 9 K CB -0.222 32.231 32.500 -0.078 0.000 0.714 9 K HN 0.540 nan 8.250 nan 0.000 0.440 10 K N 0.712 121.032 120.400 -0.133 0.000 2.057 10 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 10 K C 2.133 178.710 176.600 -0.038 0.000 1.049 10 K CA 1.012 57.219 56.287 -0.134 0.000 0.931 10 K CB -0.144 32.174 32.500 -0.304 0.000 0.714 10 K HN 0.016 nan 8.250 nan 0.000 0.440 11 L N 0.642 121.852 121.223 -0.021 0.000 2.027 11 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 11 L C 1.934 178.886 176.870 0.138 0.000 1.074 11 L CA 1.427 56.322 54.840 0.092 0.000 0.745 11 L CB -0.202 41.946 42.059 0.148 0.000 0.898 11 L HN -0.112 nan 8.230 nan 0.000 0.433 12 V N 0.232 120.201 119.914 0.091 0.000 2.515 12 V HA -0.152 3.968 4.120 -0.000 0.000 0.250 12 V C 2.633 178.759 176.094 0.053 0.000 1.058 12 V CA 1.475 63.824 62.300 0.082 0.000 1.064 12 V CB -1.677 30.186 31.823 0.066 0.000 0.675 12 V HN 0.635 nan 8.190 nan 0.000 0.461 13 G N -0.810 108.013 108.800 0.038 0.000 2.491 13 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.218 13 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.218 13 G C 1.543 176.462 174.900 0.031 0.000 1.180 13 G CA 1.390 46.504 45.100 0.023 0.000 0.774 13 G HN 0.554 nan 8.290 nan 0.000 0.562 14 Y N 1.258 121.540 120.300 -0.029 0.000 2.165 14 Y HA -0.095 4.455 4.550 -0.000 0.000 0.286 14 Y C 2.624 178.497 175.900 -0.046 0.000 1.155 14 Y CA 1.614 59.691 58.100 -0.039 0.000 1.164 14 Y CB -0.251 38.200 38.460 -0.015 0.000 0.978 14 Y HN 0.144 nan 8.280 nan 0.000 0.513 15 L N -0.364 120.854 121.223 -0.008 0.000 1.994 15 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 15 L C 2.308 179.098 176.870 -0.133 0.000 1.071 15 L CA 1.684 56.481 54.840 -0.073 0.000 0.745 15 L CB -0.861 41.225 42.059 0.045 0.000 0.892 15 L HN 0.147 nan 8.230 nan 0.000 0.431 16 D N 0.385 120.739 120.400 -0.076 0.000 2.157 16 D HA -0.239 4.401 4.640 -0.000 0.000 0.191 16 D C 2.316 178.542 176.300 -0.123 0.000 1.004 16 D CA 1.612 55.568 54.000 -0.072 0.000 0.854 16 D CB 0.022 40.800 40.800 -0.038 0.000 0.936 16 D HN 0.086 nan 8.370 nan 0.000 0.446 17 R N -0.682 119.710 120.500 -0.181 0.000 2.189 17 R HA 0.084 4.424 4.340 -0.000 0.000 0.223 17 R C 1.348 177.479 176.300 -0.282 0.000 1.092 17 R CA 0.873 56.845 56.100 -0.215 0.000 0.989 17 R CB 0.033 30.198 30.300 -0.226 0.000 0.876 17 R HN 0.298 nan 8.270 nan 0.000 0.457 18 N N -0.582 117.893 118.700 -0.376 0.000 2.171 18 N HA 0.140 4.880 4.740 -0.000 0.000 0.212 18 N C -0.524 174.855 175.510 -0.218 0.000 1.184 18 N CA 0.116 52.938 53.050 -0.379 0.000 0.888 18 N CB 1.072 39.152 38.487 -0.678 0.000 1.038 18 N HN 0.011 nan 8.380 nan 0.000 0.517 19 L N 1.156 122.283 121.223 -0.160 0.000 2.362 19 L HA 0.353 4.693 4.340 -0.000 0.000 0.271 19 L C 0.186 177.014 176.870 -0.070 0.000 1.002 19 L CA -0.789 53.995 54.840 -0.092 0.000 0.818 19 L CB 2.366 44.387 42.059 -0.063 0.000 1.298 19 L HN -0.139 nan 8.230 nan 0.000 0.420 20 E N 1.070 121.239 120.200 -0.051 0.000 2.392 20 E HA 0.015 4.365 4.350 -0.000 0.000 0.256 20 E C 0.338 176.922 176.600 -0.028 0.000 1.145 20 E CA -0.173 56.204 56.400 -0.038 0.000 0.929 20 E CB 1.245 30.927 29.700 -0.031 0.000 0.998 20 E HN 0.354 nan 8.360 nan 0.000 0.442 21 K N 1.107 121.493 120.400 -0.023 0.000 2.103 21 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 21 K C 1.034 177.629 176.600 -0.009 0.000 1.048 21 K CA 1.348 57.626 56.287 -0.015 0.000 0.930 21 K CB 0.050 32.541 32.500 -0.015 0.000 0.716 21 K HN 0.336 nan 8.250 nan 0.000 0.444 22 N N 0.790 119.484 118.700 -0.010 0.000 2.538 22 N HA 0.101 4.841 4.740 -0.000 0.000 0.291 22 N C -1.125 174.382 175.510 -0.006 0.000 1.323 22 N CA -0.189 52.858 53.050 -0.006 0.000 0.934 22 N CB 0.431 38.914 38.487 -0.006 0.000 1.255 22 N HN 0.023 nan 8.380 nan 0.000 0.509 23 S N 0.453 116.149 115.700 -0.008 0.000 2.568 23 S HA 0.013 4.482 4.470 -0.000 0.000 0.282 23 S C 0.778 175.377 174.600 -0.001 0.000 1.338 23 S CA -0.200 57.997 58.200 -0.006 0.000 1.045 23 S CB 0.853 64.048 63.200 -0.009 0.000 0.873 23 S HN 0.431 nan 8.310 nan 0.000 0.516 24 T N 1.331 115.885 114.554 0.000 0.000 2.860 24 T HA 0.252 4.602 4.350 -0.000 0.000 0.299 24 T C 1.120 175.823 174.700 0.005 0.000 1.045 24 T CA -0.554 61.548 62.100 0.003 0.000 1.071 24 T CB 0.417 69.287 68.868 0.003 0.000 0.985 24 T HN 0.577 nan 8.240 nan 0.000 0.537 25 K N 0.354 120.758 120.400 0.006 0.000 2.113 25 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 25 K C 2.450 179.055 176.600 0.007 0.000 1.047 25 K CA 1.793 58.084 56.287 0.007 0.000 0.928 25 K CB -0.193 32.310 32.500 0.005 0.000 0.716 25 K HN 0.794 nan 8.250 nan 0.000 0.446 26 Q N 1.302 121.106 119.800 0.007 0.000 2.119 26 Q HA -0.188 4.151 4.340 -0.000 0.000 0.201 26 Q C 1.497 177.504 176.000 0.012 0.000 0.972 26 Q CA 1.543 57.351 55.803 0.008 0.000 0.847 26 Q CB 0.165 28.907 28.738 0.007 0.000 0.903 26 Q HN 0.350 nan 8.270 nan 0.000 0.433 27 E N 0.103 120.309 120.200 0.010 0.000 2.152 27 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 27 E C 1.969 178.579 176.600 0.017 0.000 0.983 27 E CA 1.011 57.419 56.400 0.012 0.000 0.818 27 E CB 0.053 29.756 29.700 0.005 0.000 0.758 27 E HN 0.450 nan 8.360 nan 0.000 0.467 28 I N 0.934 121.513 120.570 0.015 0.000 2.233 28 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 28 I C 2.511 178.645 176.117 0.028 0.000 1.093 28 I CA 0.615 61.927 61.300 0.021 0.000 1.380 28 I CB -0.160 37.850 38.000 0.017 0.000 1.067 28 I HN 0.130 nan 8.210 nan 0.000 0.413 29 L N 1.111 122.346 121.223 0.020 0.000 2.013 29 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 29 L C 2.734 179.623 176.870 0.030 0.000 1.073 29 L CA 2.006 56.857 54.840 0.018 0.000 0.753 29 L CB -0.339 41.726 42.059 0.010 0.000 0.890 29 L HN 0.241 nan 8.230 nan 0.000 0.432 30 A N -0.504 122.337 122.820 0.034 0.000 1.902 30 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 30 A C 2.397 180.025 177.584 0.074 0.000 1.181 30 A CA 1.836 53.901 52.037 0.047 0.000 0.623 30 A CB -1.000 18.024 19.000 0.041 0.000 0.818 30 A HN 0.615 nan 8.150 nan 0.000 0.443 31 A N -0.798 122.069 122.820 0.079 0.000 1.872 31 A HA 0.054 4.373 4.320 -0.000 0.000 0.214 31 A C 2.070 179.745 177.584 0.150 0.000 1.187 31 A CA 1.558 53.670 52.037 0.125 0.000 0.614 31 A CB -0.649 18.405 19.000 0.090 0.000 0.826 31 A HN 0.502 nan 8.150 nan 0.000 0.442 32 L N 0.526 121.811 121.223 0.102 0.000 2.043 32 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 32 L C 2.022 178.937 176.870 0.074 0.000 1.075 32 L CA 2.226 57.119 54.840 0.088 0.000 0.752 32 L CB -0.610 41.474 42.059 0.042 0.000 0.891 32 L HN 0.519 nan 8.230 nan 0.000 0.432 33 E N -1.342 118.895 120.200 0.061 0.000 2.502 33 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 33 E C 1.559 178.196 176.600 0.061 0.000 1.062 33 E CA 0.217 56.644 56.400 0.045 0.000 0.867 33 E CB 0.151 29.867 29.700 0.028 0.000 0.888 33 E HN 0.513 nan 8.360 nan 0.000 0.510 34 K N -0.439 120.025 120.400 0.107 0.000 2.399 34 K HA 0.082 4.402 4.320 -0.000 0.000 0.196 34 K C 2.006 178.706 176.600 0.167 0.000 1.103 34 K CA 0.346 56.718 56.287 0.141 0.000 0.986 34 K CB 0.675 33.316 32.500 0.235 0.000 0.952 34 K HN 0.048 nan 8.250 nan 0.000 0.541 35 G N 1.309 110.204 108.800 0.159 0.000 2.442 35 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 35 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 35 G C 1.542 176.408 174.900 -0.056 0.000 1.141 35 G CA 0.929 46.060 45.100 0.052 0.000 0.763 35 G HN 0.272 nan 8.290 nan 0.000 0.554 36 c N 1.325 119.930 118.600 0.009 0.000 2.425 36 c HA -0.054 4.516 4.570 -0.000 0.000 0.277 36 c C 3.430 177.483 174.090 -0.061 0.000 1.280 36 c CA 1.425 57.755 56.329 0.001 0.000 1.744 36 c CB -0.896 41.638 42.510 0.039 0.000 1.989 36 c HN 0.616 nan 8.230 nan 0.000 0.491 37 S N 0.023 115.645 115.700 -0.130 0.000 2.500 37 S HA -0.068 4.402 4.470 -0.000 0.000 0.239 37 S C 1.219 175.556 174.600 -0.438 0.000 0.989 37 S CA 1.237 59.270 58.200 -0.280 0.000 0.951 37 S CB -0.680 62.293 63.200 -0.377 0.000 0.759 37 S HN 0.590 nan 8.310 nan 0.000 0.523 38 F N 0.416 120.201 119.950 -0.275 0.000 2.746 38 F HA 0.491 5.018 4.527 -0.000 0.000 0.297 38 F C 0.721 176.384 175.800 -0.229 0.000 1.113 38 F CA -0.696 57.109 58.000 -0.326 0.000 1.367 38 F CB -0.076 38.486 39.000 -0.730 0.000 1.111 38 F HN 0.125 nan 8.300 nan 0.000 0.590 39 L N 0.855 122.049 121.223 -0.048 0.000 2.472 39 L HA 0.244 4.584 4.340 -0.000 0.000 0.260 39 L C -1.837 175.047 176.870 0.023 0.000 1.209 39 L CA -1.693 53.133 54.840 -0.024 0.000 0.817 39 L CB -0.464 41.576 42.059 -0.031 0.000 1.106 39 L HN -0.203 nan 8.230 nan 0.000 0.479 40 P HA 0.031 nan 4.420 nan 0.000 0.267 40 P C -0.107 177.278 177.300 0.141 0.000 1.200 40 P CA -0.091 63.074 63.100 0.108 0.000 0.772 40 P CB 0.447 32.246 31.700 0.165 0.000 0.855 41 D N 2.966 123.414 120.400 0.081 0.000 2.133 41 D HA -0.176 4.463 4.640 -0.000 0.000 0.192 41 D C -0.641 175.694 176.300 0.058 0.000 1.001 41 D CA 1.967 55.998 54.000 0.052 0.000 0.844 41 D CB -1.850 38.964 40.800 0.022 0.000 0.944 41 D HN 0.467 nan 8.370 nan 0.000 0.447 42 P HA -0.140 nan 4.420 nan 0.000 0.218 42 P C 0.729 177.953 177.300 -0.125 0.000 1.146 42 P CA 1.063 64.129 63.100 -0.056 0.000 0.813 42 P CB -0.080 31.549 31.700 -0.117 0.000 0.778 43 Y N -1.234 119.071 120.300 0.008 0.000 2.482 43 Y HA 0.059 4.609 4.550 -0.000 0.000 0.270 43 Y C 2.637 178.554 175.900 0.029 0.000 1.152 43 Y CA 0.233 58.344 58.100 0.018 0.000 1.292 43 Y CB -0.358 38.108 38.460 0.012 0.000 1.070 43 Y HN -0.009 nan 8.280 nan 0.000 0.528 44 Q N 0.933 120.816 119.800 0.138 0.000 1.985 44 Q HA -0.235 4.105 4.340 -0.000 0.000 0.207 44 Q C 1.871 177.922 176.000 0.085 0.000 0.996 44 Q CA 1.852 57.708 55.803 0.087 0.000 0.851 44 Q CB 0.071 28.832 28.738 0.039 0.000 0.921 44 Q HN 0.111 nan 8.270 nan 0.000 0.418 45 K N 0.467 120.907 120.400 0.067 0.000 2.097 45 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 45 K C 2.028 178.700 176.600 0.120 0.000 1.049 45 K CA 1.639 57.969 56.287 0.072 0.000 0.933 45 K CB -0.450 32.078 32.500 0.047 0.000 0.717 45 K HN 0.484 nan 8.250 nan 0.000 0.442 46 Q N 0.417 120.302 119.800 0.142 0.000 2.084 46 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 46 Q C 2.352 178.533 176.000 0.301 0.000 0.978 46 Q CA 1.808 57.757 55.803 0.244 0.000 0.844 46 Q CB -0.224 28.632 28.738 0.196 0.000 0.898 46 Q HN 0.367 nan 8.270 nan 0.000 0.426 47 c N 1.033 119.774 118.600 0.235 0.000 2.432 47 c HA -0.159 4.411 4.570 -0.000 0.000 0.277 47 c C 2.091 176.293 174.090 0.187 0.000 1.249 47 c CA 1.313 57.780 56.329 0.231 0.000 1.725 47 c CB -1.016 41.599 42.510 0.176 0.000 2.028 47 c HN 0.618 nan 8.230 nan 0.000 0.477 48 D N -0.243 120.233 120.400 0.125 0.000 2.104 48 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 48 D C 2.155 178.491 176.300 0.060 0.000 0.994 48 D CA 1.610 55.654 54.000 0.074 0.000 0.830 48 D CB -0.724 40.111 40.800 0.058 0.000 0.959 48 D HN 0.720 nan 8.370 nan 0.000 0.452 49 Q N -0.727 119.140 119.800 0.113 0.000 2.084 49 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 49 Q C 2.170 178.152 176.000 -0.030 0.000 0.978 49 Q CA 0.868 56.742 55.803 0.118 0.000 0.844 49 Q CB -0.219 28.681 28.738 0.269 0.000 0.898 49 Q HN 0.265 nan 8.270 nan 0.000 0.426 50 F N 0.451 120.205 119.950 -0.327 0.000 2.102 50 F HA -0.203 4.323 4.527 -0.000 0.000 0.298 50 F C 1.862 177.506 175.800 -0.260 0.000 1.105 50 F CA 1.409 58.976 58.000 -0.723 0.000 1.239 50 F CB -0.553 38.045 39.000 -0.670 0.000 0.991 50 F HN -0.100 nan 8.300 nan 0.000 0.474 51 V N 0.776 120.467 119.914 -0.371 0.000 2.343 51 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 51 V C 2.811 178.754 176.094 -0.252 0.000 1.051 51 V CA 1.834 63.916 62.300 -0.364 0.000 1.036 51 V CB -1.629 30.123 31.823 -0.118 0.000 0.654 51 V HN 0.515 nan 8.190 nan 0.000 0.451 52 A N -0.552 122.178 122.820 -0.151 0.000 1.933 52 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 52 A C 2.157 179.666 177.584 -0.124 0.000 1.175 52 A CA 1.909 53.885 52.037 -0.101 0.000 0.628 52 A CB -0.383 18.590 19.000 -0.044 0.000 0.814 52 A HN 0.637 nan 8.150 nan 0.000 0.444 53 E N -2.469 117.639 120.200 -0.152 0.000 2.318 53 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 53 E C 0.441 176.844 176.600 -0.329 0.000 0.998 53 E CA 0.612 56.907 56.400 -0.175 0.000 0.859 53 E CB 0.046 29.696 29.700 -0.082 0.000 0.812 53 E HN 0.800 nan 8.360 nan 0.000 0.492 54 Y N -0.139 119.909 120.300 -0.419 0.000 2.557 54 Y HA 0.188 4.738 4.550 -0.000 0.000 0.247 54 Y C 1.650 177.352 175.900 -0.330 0.000 1.164 54 Y CA -0.345 57.514 58.100 -0.401 0.000 1.218 54 Y CB 0.593 38.670 38.460 -0.639 0.000 1.210 54 Y HN -0.031 nan 8.280 nan 0.000 0.529 55 E N 1.024 121.123 120.200 -0.168 0.000 2.058 55 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 55 E C -0.797 175.758 176.600 -0.075 0.000 0.997 55 E CA 1.517 57.840 56.400 -0.127 0.000 0.801 55 E CB -0.538 29.098 29.700 -0.107 0.000 0.746 55 E HN 0.334 nan 8.360 nan 0.000 0.450 56 P HA -0.178 nan 4.420 nan 0.000 0.214 56 P C 1.591 178.874 177.300 -0.029 0.000 1.163 56 P CA 0.955 64.027 63.100 -0.047 0.000 0.889 56 P CB -0.036 31.631 31.700 -0.056 0.000 0.790 57 V N -0.900 118.999 119.914 -0.026 0.000 2.515 57 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 57 V C 2.186 178.294 176.094 0.023 0.000 1.058 57 V CA 1.399 63.704 62.300 0.008 0.000 1.064 57 V CB -1.051 30.789 31.823 0.029 0.000 0.675 57 V HN -0.009 nan 8.190 nan 0.000 0.461 58 L N -0.605 120.624 121.223 0.010 0.000 2.017 58 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 58 L C 2.448 179.326 176.870 0.013 0.000 1.073 58 L CA 1.437 56.282 54.840 0.009 0.000 0.745 58 L CB -0.520 41.517 42.059 -0.036 0.000 0.894 58 L HN 0.261 nan 8.230 nan 0.000 0.432 59 I N -0.068 120.502 120.570 0.000 0.000 2.163 59 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 59 I C 2.492 178.618 176.117 0.014 0.000 1.085 59 I CA 1.561 62.865 61.300 0.006 0.000 1.347 59 I CB -1.129 36.869 38.000 -0.003 0.000 1.044 59 I HN 0.429 nan 8.210 nan 0.000 0.408 60 E N 0.733 120.940 120.200 0.012 0.000 2.085 60 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 60 E C 2.392 179.011 176.600 0.032 0.000 0.994 60 E CA 1.354 57.765 56.400 0.018 0.000 0.801 60 E CB 0.012 29.720 29.700 0.014 0.000 0.743 60 E HN 0.488 nan 8.360 nan 0.000 0.453 61 I N 0.030 120.623 120.570 0.039 0.000 2.585 61 I HA -0.132 4.038 4.170 -0.000 0.000 0.254 61 I C 1.863 178.020 176.117 0.067 0.000 1.129 61 I CA 0.346 61.682 61.300 0.060 0.000 1.455 61 I CB 0.206 38.241 38.000 0.058 0.000 1.111 61 I HN 0.135 nan 8.210 nan 0.000 0.433 62 L N 0.532 121.786 121.223 0.052 0.000 2.265 62 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 62 L C 2.509 179.403 176.870 0.039 0.000 1.117 62 L CA 0.999 55.868 54.840 0.050 0.000 0.782 62 L CB -0.643 41.441 42.059 0.041 0.000 0.914 62 L HN 0.303 nan 8.230 nan 0.000 0.441 63 V N -3.295 116.639 119.914 0.034 0.000 2.626 63 V HA -0.189 3.931 4.120 -0.000 0.000 0.252 63 V C 1.907 178.019 176.094 0.029 0.000 1.067 63 V CA 1.533 63.849 62.300 0.026 0.000 1.081 63 V CB -0.470 31.365 31.823 0.020 0.000 0.686 63 V HN 0.478 nan 8.190 nan 0.000 0.468 64 E N 0.260 120.486 120.200 0.045 0.000 2.075 64 E HA 0.322 4.672 4.350 -0.000 0.000 0.190 64 E C 0.493 177.125 176.600 0.053 0.000 0.969 64 E CA 1.040 57.470 56.400 0.049 0.000 0.815 64 E CB 0.850 30.592 29.700 0.070 0.000 0.776 64 E HN 0.453 nan 8.360 nan 0.000 0.457 65 V N 0.398 120.362 119.914 0.084 0.000 2.932 65 V HA 0.265 4.385 4.120 -0.000 0.000 0.307 65 V C -1.050 175.107 176.094 0.105 0.000 1.147 65 V CA -0.471 61.887 62.300 0.097 0.000 0.951 65 V CB 1.922 33.841 31.823 0.160 0.000 1.031 65 V HN 0.153 nan 8.190 nan 0.000 0.426 66 M N 3.279 122.925 119.600 0.077 0.000 2.414 66 M HA 0.321 4.800 4.480 -0.000 0.000 0.357 66 M C -0.018 176.320 176.300 0.064 0.000 1.059 66 M CA -0.243 55.094 55.300 0.062 0.000 0.959 66 M CB 0.592 33.208 32.600 0.026 0.000 1.522 66 M HN 0.793 nan 8.290 nan 0.000 0.551 67 D N 1.783 122.238 120.400 0.093 0.000 2.371 67 D HA 0.079 4.719 4.640 -0.000 0.000 0.256 67 D C -1.722 174.641 176.300 0.105 0.000 1.193 67 D CA -1.319 52.734 54.000 0.089 0.000 0.881 67 D CB 1.342 42.201 40.800 0.098 0.000 1.143 67 D HN -0.072 nan 8.370 nan 0.000 0.473 68 P HA -0.179 nan 4.420 nan 0.000 0.214 68 P C 1.212 178.536 177.300 0.039 0.000 1.163 68 P CA 1.039 64.162 63.100 0.039 0.000 0.889 68 P CB 0.167 31.875 31.700 0.014 0.000 0.790 69 S N -1.592 114.140 115.700 0.054 0.000 2.356 69 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 69 S C 1.684 176.333 174.600 0.082 0.000 1.032 69 S CA 1.157 59.389 58.200 0.054 0.000 1.005 69 S CB -1.123 62.114 63.200 0.061 0.000 0.867 69 S HN 0.122 nan 8.310 nan 0.000 0.449 70 F N 2.086 122.039 119.950 0.005 0.000 2.146 70 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 70 F C 2.104 177.917 175.800 0.022 0.000 1.096 70 F CA 0.845 58.852 58.000 0.013 0.000 1.275 70 F CB -0.513 38.493 39.000 0.011 0.000 1.008 70 F HN -0.055 nan 8.300 nan 0.000 0.480 71 V N -0.364 119.536 119.914 -0.022 0.000 2.287 71 V HA -0.371 3.749 4.120 -0.000 0.000 0.248 71 V C 2.592 178.608 176.094 -0.129 0.000 1.053 71 V CA 2.040 64.287 62.300 -0.089 0.000 1.027 71 V CB -1.028 30.827 31.823 0.053 0.000 0.646 71 V HN 0.580 nan 8.190 nan 0.000 0.447 72 c N -0.688 117.864 118.600 -0.080 0.000 2.435 72 c HA -0.072 4.498 4.570 -0.000 0.000 0.279 72 c C 2.614 176.646 174.090 -0.096 0.000 1.321 72 c CA 0.842 57.124 56.329 -0.077 0.000 1.752 72 c CB -1.003 41.455 42.510 -0.086 0.000 1.959 72 c HN 0.626 nan 8.230 nan 0.000 0.500 73 L N 1.495 122.634 121.223 -0.139 0.000 2.005 73 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 73 L C 2.507 179.263 176.870 -0.191 0.000 1.072 73 L CA 1.942 56.697 54.840 -0.141 0.000 0.744 73 L CB -0.728 41.253 42.059 -0.130 0.000 0.895 73 L HN 0.195 nan 8.230 nan 0.000 0.433 74 K N 0.015 120.183 120.400 -0.388 0.000 2.097 74 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 74 K C 2.088 178.615 176.600 -0.122 0.000 1.049 74 K CA 1.926 58.007 56.287 -0.344 0.000 0.933 74 K CB -0.330 31.808 32.500 -0.603 0.000 0.717 74 K HN 0.669 nan 8.250 nan 0.000 0.442 75 I N -3.610 116.925 120.570 -0.059 0.000 3.111 75 I HA 0.114 4.284 4.170 -0.000 0.000 0.272 75 I C 1.075 177.305 176.117 0.189 0.000 1.268 75 I CA 1.022 62.378 61.300 0.093 0.000 1.467 75 I CB 0.012 38.112 38.000 0.167 0.000 1.087 75 I HN 0.249 nan 8.210 nan 0.000 0.467 76 G N 0.828 109.689 108.800 0.102 0.000 2.176 76 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.232 76 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.232 76 G C 1.054 176.053 174.900 0.165 0.000 0.986 76 G CA 0.332 45.511 45.100 0.132 0.000 0.643 76 G HN 0.702 nan 8.290 nan 0.000 0.522 77 A N -0.935 121.947 122.820 0.104 0.000 1.930 77 A HA 0.334 4.654 4.320 -0.000 0.000 0.217 77 A C 1.493 179.086 177.584 0.014 0.000 1.175 77 A CA 1.803 53.859 52.037 0.031 0.000 0.627 77 A CB -0.208 18.682 19.000 -0.184 0.000 0.815 77 A HN 1.093 nan 8.150 nan 0.000 0.443 78 c N 0.554 119.146 118.600 -0.012 0.000 2.435 78 c HA 0.611 5.181 4.570 -0.000 0.000 0.333 78 c C -1.949 172.141 174.090 0.001 0.000 1.202 78 c CA -1.388 54.933 56.329 -0.014 0.000 1.830 78 c CB 1.324 43.814 42.510 -0.033 0.000 2.326 78 c HN 0.455 nan 8.230 nan 0.000 0.507 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.102 63.100 0.003 0.000 0.800 79 P CB 0.000 31.704 31.700 0.006 0.000 0.726