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 2eij_1_H DATA FIRST_RESID 7 DATA SEQUENCE KIKNYQTAPF DSRFPNQNQT RNcWQNYLDF HRcEKAMTAK GGDVSVcEWY DATA SEQUENCE RRVYKSLcPI SWVSTWDDRR AEGTFPGKI 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.611 176.600 0.018 0.000 0.988 7 K CA 0.000 56.297 56.287 0.017 0.000 0.838 7 K CB 0.000 32.505 32.500 0.009 0.000 1.064 8 I N 0.798 121.378 120.570 0.016 0.000 5.508 8 I HA -0.367 3.803 4.170 -0.000 0.000 0.174 8 I C 0.702 176.845 176.117 0.044 0.000 1.811 8 I CA 1.412 62.716 61.300 0.006 0.000 1.866 8 I CB -0.658 37.322 38.000 -0.032 0.000 3.340 8 I HN 0.607 nan 8.210 nan 0.000 0.193 9 K N 0.445 120.896 120.400 0.086 0.000 3.844 9 K HA 0.453 4.773 4.320 -0.000 0.000 0.187 9 K C 1.101 177.804 176.600 0.172 0.000 1.145 9 K CA 0.825 57.213 56.287 0.168 0.000 1.712 9 K CB -0.024 32.559 32.500 0.138 0.000 2.385 9 K HN 0.207 nan 8.250 nan 0.000 0.570 10 N N -1.073 117.723 118.700 0.161 0.000 2.861 10 N HA -0.239 4.501 4.740 -0.000 0.000 0.247 10 N C -1.625 173.995 175.510 0.183 0.000 1.117 10 N CA 0.490 53.621 53.050 0.135 0.000 0.703 10 N CB -1.841 36.699 38.487 0.089 0.000 1.052 10 N HN 0.425 nan 8.380 nan 0.000 0.555 11 Y N 1.184 121.532 120.300 0.080 0.000 2.632 11 Y HA 0.086 4.636 4.550 -0.000 0.000 0.329 11 Y C 1.638 177.548 175.900 0.017 0.000 1.174 11 Y CA 0.863 59.005 58.100 0.070 0.000 1.469 11 Y CB 0.572 39.048 38.460 0.026 0.000 1.242 11 Y HN 0.272 nan 8.280 nan 0.000 0.540 12 Q N 2.555 122.179 119.800 -0.294 0.000 2.123 12 Q HA 0.116 4.456 4.340 -0.000 0.000 0.193 12 Q C 0.101 175.770 176.000 -0.551 0.000 0.981 12 Q CA 0.985 56.628 55.803 -0.267 0.000 0.833 12 Q CB 0.445 29.084 28.738 -0.164 0.000 0.914 12 Q HN 0.685 nan 8.270 nan 0.000 0.484 13 T N -1.269 112.824 114.554 -0.767 0.000 2.787 13 T HA 0.588 4.938 4.350 -0.000 0.000 0.297 13 T C -1.760 172.500 174.700 -0.732 0.000 1.221 13 T CA -0.446 61.214 62.100 -0.734 0.000 1.006 13 T CB 1.448 70.156 68.868 -0.266 0.000 1.328 13 T HN 0.250 nan 8.240 nan 0.000 0.509 14 A N 3.808 126.451 122.820 -0.296 0.000 2.524 14 A HA 0.504 4.824 4.320 -0.000 0.000 0.250 14 A C -1.877 175.731 177.584 0.041 0.000 1.078 14 A CA -0.590 51.424 52.037 -0.038 0.000 0.761 14 A CB -0.591 18.444 19.000 0.058 0.000 1.012 14 A HN 0.632 nan 8.150 nan 0.000 0.500 15 P HA 0.221 nan 4.420 nan 0.000 0.277 15 P C -0.147 177.301 177.300 0.247 0.000 1.271 15 P CA -0.547 62.680 63.100 0.212 0.000 0.795 15 P CB 0.413 32.284 31.700 0.286 0.000 1.101 16 F N 1.177 121.204 119.950 0.128 0.000 2.608 16 F HA 0.057 4.584 4.527 -0.000 0.000 0.380 16 F C 0.334 176.235 175.800 0.167 0.000 1.083 16 F CA 0.294 58.373 58.000 0.131 0.000 1.266 16 F CB 0.158 39.215 39.000 0.094 0.000 1.076 16 F HN 0.128 nan 8.300 nan 0.000 0.574 17 D N 4.332 124.330 120.400 -0.670 0.000 2.440 17 D HA 0.099 4.739 4.640 -0.000 0.000 0.239 17 D C 0.774 176.511 176.300 -0.938 0.000 1.084 17 D CA -0.087 53.622 54.000 -0.484 0.000 0.843 17 D CB 1.730 42.551 40.800 0.036 0.000 1.097 17 D HN 0.618 nan 8.370 nan 0.000 0.531 18 S N 3.821 119.054 115.700 -0.778 0.000 2.465 18 S HA -0.162 4.308 4.470 -0.000 0.000 0.241 18 S C 1.480 175.905 174.600 -0.292 0.000 1.000 18 S CA 0.641 58.584 58.200 -0.427 0.000 0.964 18 S CB -0.092 63.082 63.200 -0.043 0.000 0.763 18 S HN 0.518 nan 8.310 nan 0.000 0.512 19 R N -0.231 120.009 120.500 -0.433 0.000 2.193 19 R HA 0.206 4.546 4.340 -0.000 0.000 0.213 19 R C -0.351 175.479 176.300 -0.784 0.000 1.055 19 R CA 0.723 56.426 56.100 -0.661 0.000 0.995 19 R CB -0.079 29.601 30.300 -1.034 0.000 0.893 19 R HN 0.542 nan 8.270 nan 0.000 0.459 20 F N 0.541 120.452 119.950 -0.065 0.000 2.710 20 F HA 0.288 4.815 4.527 -0.000 0.000 0.345 20 F C -1.822 173.981 175.800 0.004 0.000 1.362 20 F CA -1.799 56.202 58.000 0.002 0.000 1.175 20 F CB 1.795 40.816 39.000 0.035 0.000 1.561 20 F HN -0.159 nan 8.300 nan 0.000 0.593 21 P HA 0.048 nan 4.420 nan 0.000 0.255 21 P C -0.353 177.121 177.300 0.289 0.000 1.248 21 P CA 0.542 63.849 63.100 0.344 0.000 0.807 21 P CB 0.508 32.421 31.700 0.355 0.000 1.150 22 N N -0.076 118.756 118.700 0.220 0.000 2.604 22 N HA 0.150 4.890 4.740 -0.000 0.000 0.297 22 N C 1.340 176.940 175.510 0.150 0.000 1.266 22 N CA -0.591 52.560 53.050 0.167 0.000 0.961 22 N CB 0.532 39.102 38.487 0.138 0.000 1.166 22 N HN -0.056 nan 8.380 nan 0.000 0.601 23 Q N -0.118 119.749 119.800 0.113 0.000 2.124 23 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 23 Q C -0.042 176.014 176.000 0.093 0.000 0.977 23 Q CA 1.000 56.859 55.803 0.093 0.000 0.850 23 Q CB -0.118 28.662 28.738 0.070 0.000 0.901 23 Q HN 0.375 nan 8.270 nan 0.000 0.429 24 N N 1.105 119.866 118.700 0.101 0.000 2.401 24 N HA -0.036 4.704 4.740 -0.000 0.000 0.255 24 N C -0.040 175.538 175.510 0.113 0.000 1.110 24 N CA 0.310 53.420 53.050 0.100 0.000 0.949 24 N CB 0.821 39.365 38.487 0.095 0.000 1.110 24 N HN 0.040 nan 8.380 nan 0.000 0.490 25 Q N 2.019 121.877 119.800 0.096 0.000 2.247 25 Q HA 0.094 4.434 4.340 -0.000 0.000 0.204 25 Q C 0.884 176.922 176.000 0.062 0.000 0.872 25 Q CA 0.096 55.939 55.803 0.066 0.000 0.951 25 Q CB 0.240 29.012 28.738 0.057 0.000 1.099 25 Q HN 0.617 nan 8.270 nan 0.000 0.501 26 T N 0.754 115.390 114.554 0.137 0.000 2.699 26 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 26 T C 1.831 176.646 174.700 0.191 0.000 1.036 26 T CA 1.621 63.876 62.100 0.258 0.000 1.147 26 T CB 0.005 69.009 68.868 0.227 0.000 0.862 26 T HN 0.282 nan 8.240 nan 0.000 0.446 27 R N 0.922 121.443 120.500 0.035 0.000 2.115 27 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 27 R C 2.436 178.491 176.300 -0.409 0.000 1.100 27 R CA 0.940 57.029 56.100 -0.019 0.000 0.980 27 R CB -0.188 30.166 30.300 0.089 0.000 0.875 27 R HN 0.212 nan 8.270 nan 0.000 0.445 28 N N 0.489 118.681 118.700 -0.846 0.000 2.084 28 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 28 N C 1.856 177.242 175.510 -0.206 0.000 1.030 28 N CA 1.622 54.042 53.050 -1.051 0.000 0.849 28 N CB -0.660 37.482 38.487 -0.575 0.000 1.012 28 N HN 0.379 nan 8.380 nan 0.000 0.423 29 c N 0.674 119.304 118.600 0.050 0.000 2.436 29 c HA -0.067 4.503 4.570 -0.000 0.000 0.277 29 c C 2.630 176.987 174.090 0.445 0.000 1.241 29 c CA 0.975 57.482 56.329 0.297 0.000 1.721 29 c CB -1.891 40.851 42.510 0.386 0.000 2.043 29 c HN 0.671 nan 8.230 nan 0.000 0.472 30 W N 1.166 122.605 121.300 0.230 0.000 2.335 30 W HA -0.201 4.459 4.660 -0.000 0.000 0.311 30 W C 2.377 178.930 176.519 0.057 0.000 1.213 30 W CA 1.997 59.403 57.345 0.102 0.000 1.274 30 W CB -0.792 28.672 29.460 0.006 0.000 1.148 30 W HN 0.486 nan 8.180 nan 0.000 0.498 31 Q N 1.116 120.971 119.800 0.091 0.000 2.061 31 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 31 Q C 1.931 177.912 176.000 -0.030 0.000 0.984 31 Q CA 2.254 58.047 55.803 -0.016 0.000 0.846 31 Q CB -1.023 27.832 28.738 0.194 0.000 0.902 31 Q HN 0.240 nan 8.270 nan 0.000 0.421 32 N N -0.955 117.807 118.700 0.104 0.000 2.309 32 N HA -0.162 4.578 4.740 -0.000 0.000 0.182 32 N C 1.483 177.080 175.510 0.145 0.000 1.018 32 N CA 1.100 54.251 53.050 0.169 0.000 0.876 32 N CB -0.197 38.474 38.487 0.307 0.000 0.972 32 N HN 0.370 nan 8.380 nan 0.000 0.434 33 Y N 1.867 122.137 120.300 -0.050 0.000 2.163 33 Y HA -0.049 4.501 4.550 -0.000 0.000 0.288 33 Y C 2.293 178.043 175.900 -0.250 0.000 1.136 33 Y CA 1.136 59.060 58.100 -0.294 0.000 1.147 33 Y CB -0.360 37.994 38.460 -0.177 0.000 0.987 33 Y HN -0.089 nan 8.280 nan 0.000 0.509 34 L N -0.055 121.008 121.223 -0.266 0.000 2.012 34 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 34 L C 2.163 178.838 176.870 -0.325 0.000 1.073 34 L CA 1.649 56.261 54.840 -0.381 0.000 0.748 34 L CB -0.690 41.046 42.059 -0.538 0.000 0.891 34 L HN 0.216 nan 8.230 nan 0.000 0.431 35 D N -0.245 119.946 120.400 -0.348 0.000 2.104 35 D HA -0.247 4.393 4.640 -0.000 0.000 0.194 35 D C 1.880 177.929 176.300 -0.418 0.000 0.994 35 D CA 1.360 55.046 54.000 -0.523 0.000 0.830 35 D CB -0.353 39.854 40.800 -0.989 0.000 0.959 35 D HN 0.225 nan 8.370 nan 0.000 0.452 36 F N 1.180 120.925 119.950 -0.342 0.000 2.069 36 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 36 F C 2.267 177.873 175.800 -0.324 0.000 1.113 36 F CA 1.806 59.705 58.000 -0.168 0.000 1.214 36 F CB -0.592 38.320 39.000 -0.146 0.000 0.978 36 F HN 0.056 nan 8.300 nan 0.000 0.474 37 H N -0.774 117.983 119.070 -0.523 0.000 2.495 37 H HA 0.054 4.610 4.556 -0.000 0.000 0.287 37 H C 2.269 177.327 175.328 -0.449 0.000 1.033 37 H CA 1.213 56.898 56.048 -0.605 0.000 1.307 37 H CB -0.050 29.361 29.762 -0.585 0.000 1.401 37 H HN 0.222 nan 8.280 nan 0.000 0.555 38 R N -0.659 119.677 120.500 -0.272 0.000 2.075 38 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 38 R C 2.492 178.674 176.300 -0.197 0.000 1.114 38 R CA 1.146 57.124 56.100 -0.204 0.000 0.972 38 R CB -0.527 29.662 30.300 -0.184 0.000 0.869 38 R HN 0.359 nan 8.270 nan 0.000 0.437 39 c N 1.075 119.543 118.600 -0.220 0.000 2.432 39 c HA -0.096 4.474 4.570 -0.000 0.000 0.277 39 c C 2.523 176.477 174.090 -0.227 0.000 1.249 39 c CA 1.072 57.312 56.329 -0.148 0.000 1.725 39 c CB -0.699 41.801 42.510 -0.017 0.000 2.028 39 c HN 0.544 nan 8.230 nan 0.000 0.477 40 E N 0.269 120.204 120.200 -0.442 0.000 2.160 40 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 40 E C 2.243 178.696 176.600 -0.244 0.000 0.991 40 E CA 1.355 57.491 56.400 -0.440 0.000 0.810 40 E CB -0.227 29.006 29.700 -0.779 0.000 0.742 40 E HN 0.708 nan 8.360 nan 0.000 0.466 41 K N -0.147 120.126 120.400 -0.211 0.000 2.031 41 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 41 K C 2.084 178.626 176.600 -0.097 0.000 1.049 41 K CA 0.958 57.166 56.287 -0.131 0.000 0.939 41 K CB -0.131 32.299 32.500 -0.117 0.000 0.717 41 K HN 0.134 nan 8.250 nan 0.000 0.438 42 A N 1.191 123.953 122.820 -0.096 0.000 1.902 42 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 42 A C 2.089 179.639 177.584 -0.057 0.000 1.181 42 A CA 1.541 53.538 52.037 -0.066 0.000 0.623 42 A CB -0.406 18.560 19.000 -0.057 0.000 0.818 42 A HN 0.256 nan 8.150 nan 0.000 0.443 43 M N -0.531 119.028 119.600 -0.068 0.000 2.099 43 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 43 M C 2.168 178.439 176.300 -0.048 0.000 1.067 43 M CA 2.035 57.303 55.300 -0.053 0.000 1.124 43 M CB -2.131 30.433 32.600 -0.059 0.000 1.353 43 M HN 0.381 nan 8.290 nan 0.000 0.410 44 T N 1.024 115.542 114.554 -0.060 0.000 2.915 44 T HA 0.023 4.373 4.350 -0.000 0.000 0.269 44 T C 1.817 176.495 174.700 -0.036 0.000 1.071 44 T CA 1.243 63.316 62.100 -0.045 0.000 1.132 44 T CB -0.174 68.664 68.868 -0.050 0.000 0.878 44 T HN 0.439 nan 8.240 nan 0.000 0.479 45 A N 2.060 124.855 122.820 -0.040 0.000 1.824 45 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 45 A C 1.999 179.568 177.584 -0.025 0.000 1.244 45 A CA 0.761 52.779 52.037 -0.032 0.000 0.604 45 A CB -0.330 18.648 19.000 -0.036 0.000 0.900 45 A HN 0.158 nan 8.150 nan 0.000 0.455 46 K N 0.216 120.601 120.400 -0.025 0.000 2.640 46 K HA 0.006 4.326 4.320 -0.000 0.000 0.193 46 K C 0.688 177.278 176.600 -0.017 0.000 1.036 46 K CA 0.745 57.020 56.287 -0.019 0.000 0.962 46 K CB -1.327 31.161 32.500 -0.019 0.000 0.791 46 K HN 1.041 nan 8.250 nan 0.000 0.491 47 G N 0.577 109.367 108.800 -0.018 0.000 2.636 47 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.261 47 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.261 47 G C 0.152 175.044 174.900 -0.014 0.000 1.018 47 G CA 0.079 45.170 45.100 -0.015 0.000 1.308 47 G HN 0.571 nan 8.290 nan 0.000 0.514 48 G N -0.138 108.652 108.800 -0.016 0.000 2.782 48 G HA2 0.679 4.639 3.960 -0.000 0.000 0.304 48 G HA3 0.679 4.639 3.960 -0.000 0.000 0.304 48 G C -1.651 173.240 174.900 -0.014 0.000 1.315 48 G CA 0.048 45.139 45.100 -0.014 0.000 0.791 48 G HN 0.528 nan 8.290 nan 0.000 0.519 49 D N -0.844 119.550 120.400 -0.011 0.000 2.308 49 D HA 0.442 5.082 4.640 -0.000 0.000 0.242 49 D C 1.433 177.729 176.300 -0.007 0.000 1.059 49 D CA -0.514 53.482 54.000 -0.007 0.000 0.830 49 D CB 2.042 42.842 40.800 -0.001 0.000 1.161 49 D HN 0.075 nan 8.370 nan 0.000 0.494 50 V N 2.785 122.695 119.914 -0.007 0.000 2.688 50 V HA -0.205 3.915 4.120 -0.000 0.000 0.256 50 V C 2.286 178.402 176.094 0.037 0.000 1.084 50 V CA 1.866 64.162 62.300 -0.006 0.000 1.103 50 V CB -0.943 30.882 31.823 0.003 0.000 0.688 50 V HN 0.722 nan 8.190 nan 0.000 0.480 51 S N 1.118 116.838 115.700 0.033 0.000 2.500 51 S HA -0.130 4.340 4.470 -0.000 0.000 0.239 51 S C 1.853 176.476 174.600 0.039 0.000 0.989 51 S CA 1.409 59.633 58.200 0.040 0.000 0.951 51 S CB -0.573 62.641 63.200 0.023 0.000 0.759 51 S HN 0.670 nan 8.310 nan 0.000 0.523 52 V N -1.212 118.719 119.914 0.030 0.000 2.871 52 V HA 0.070 4.190 4.120 -0.000 0.000 0.256 52 V C 2.142 178.261 176.094 0.041 0.000 1.082 52 V CA 0.806 63.118 62.300 0.021 0.000 1.105 52 V CB -1.634 30.195 31.823 0.012 0.000 0.713 52 V HN 0.645 nan 8.190 nan 0.000 0.473 53 c N 0.366 119.019 118.600 0.088 0.000 2.576 53 c HA 0.157 4.727 4.570 -0.000 0.000 0.267 53 c C 2.435 176.702 174.090 0.296 0.000 1.364 53 c CA 0.541 56.990 56.329 0.201 0.000 1.723 53 c CB -0.888 41.671 42.510 0.083 0.000 1.778 53 c HN 0.681 nan 8.230 nan 0.000 0.572 54 E N 1.168 121.463 120.200 0.158 0.000 2.070 54 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 54 E C 1.940 178.543 176.600 0.006 0.000 1.004 54 E CA 1.539 57.987 56.400 0.080 0.000 0.805 54 E CB -0.423 29.295 29.700 0.029 0.000 0.744 54 E HN 0.761 nan 8.360 nan 0.000 0.451 55 W N 0.245 121.425 121.300 -0.200 0.000 2.318 55 W HA -0.308 4.352 4.660 -0.000 0.000 0.313 55 W C 1.656 178.081 176.519 -0.157 0.000 1.221 55 W CA 1.943 59.132 57.345 -0.261 0.000 1.266 55 W CB -0.706 28.543 29.460 -0.352 0.000 1.150 55 W HN 0.244 nan 8.180 nan 0.000 0.496 56 Y N -0.080 120.318 120.300 0.162 0.000 2.224 56 Y HA -0.215 4.335 4.550 -0.000 0.000 0.289 56 Y C 2.883 178.801 175.900 0.031 0.000 1.146 56 Y CA 1.673 59.856 58.100 0.138 0.000 1.182 56 Y CB -0.884 37.764 38.460 0.313 0.000 0.983 56 Y HN -0.117 nan 8.280 nan 0.000 0.524 57 R N 0.439 120.957 120.500 0.029 0.000 2.075 57 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 57 R C 2.251 178.141 176.300 -0.684 0.000 1.126 57 R CA 1.030 56.807 56.100 -0.538 0.000 0.963 57 R CB 0.056 29.866 30.300 -0.818 0.000 0.858 57 R HN 0.158 nan 8.270 nan 0.000 0.435 58 R N 0.009 120.139 120.500 -0.617 0.000 2.066 58 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 58 R C 2.294 178.197 176.300 -0.662 0.000 1.131 58 R CA 1.007 56.614 56.100 -0.822 0.000 0.955 58 R CB -1.018 28.473 30.300 -1.350 0.000 0.851 58 R HN 0.147 nan 8.270 nan 0.000 0.432 59 V N 1.391 120.951 119.914 -0.589 0.000 2.261 59 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 59 V C 2.328 178.389 176.094 -0.056 0.000 1.047 59 V CA 2.097 64.243 62.300 -0.256 0.000 1.015 59 V CB -0.796 30.874 31.823 -0.255 0.000 0.642 59 V HN 0.354 nan 8.190 nan 0.000 0.446 60 Y N 0.618 120.894 120.300 -0.041 0.000 2.293 60 Y HA -0.070 4.480 4.550 -0.000 0.000 0.291 60 Y C 2.263 178.187 175.900 0.039 0.000 1.137 60 Y CA 1.285 59.429 58.100 0.074 0.000 1.202 60 Y CB -0.558 38.015 38.460 0.188 0.000 0.990 60 Y HN 0.002 nan 8.280 nan 0.000 0.537 61 K N 0.534 120.507 120.400 -0.713 0.000 2.097 61 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 61 K C 2.234 178.707 176.600 -0.212 0.000 1.050 61 K CA 1.202 57.157 56.287 -0.553 0.000 0.938 61 K CB -0.285 31.830 32.500 -0.641 0.000 0.718 61 K HN 0.418 nan 8.250 nan 0.000 0.442 62 S N 1.319 116.933 115.700 -0.143 0.000 2.368 62 S HA -0.025 4.445 4.470 -0.000 0.000 0.224 62 S C 2.014 176.594 174.600 -0.034 0.000 1.029 62 S CA 0.942 59.116 58.200 -0.043 0.000 0.988 62 S CB -0.042 63.189 63.200 0.050 0.000 0.838 62 S HN 0.193 nan 8.310 nan 0.000 0.462 63 L N 0.361 121.582 121.223 -0.002 0.000 2.202 63 L HA 0.124 4.464 4.340 -0.000 0.000 0.205 63 L C 0.568 177.414 176.870 -0.040 0.000 1.083 63 L CA 0.009 54.849 54.840 0.000 0.000 0.790 63 L CB -0.345 41.746 42.059 0.053 0.000 0.942 63 L HN 0.243 nan 8.230 nan 0.000 0.452 64 c N 1.336 119.956 118.600 0.034 0.000 2.585 64 c HA 0.305 4.875 4.570 -0.000 0.000 0.406 64 c C -1.787 172.181 174.090 -0.203 0.000 1.312 64 c CA -1.354 54.962 56.329 -0.022 0.000 1.924 64 c CB -0.117 42.561 42.510 0.280 0.000 2.578 64 c HN 0.072 nan 8.230 nan 0.000 0.580 65 P HA 0.138 nan 4.420 nan 0.000 0.268 65 P C 0.921 178.053 177.300 -0.279 0.000 1.205 65 P CA 0.175 62.958 63.100 -0.527 0.000 0.771 65 P CB 0.397 31.464 31.700 -1.054 0.000 0.858 66 I N 1.508 121.983 120.570 -0.159 0.000 2.185 66 I HA -0.347 3.823 4.170 -0.000 0.000 0.246 66 I C 2.142 178.237 176.117 -0.037 0.000 1.088 66 I CA 2.297 63.560 61.300 -0.062 0.000 1.347 66 I CB -0.567 37.404 38.000 -0.049 0.000 1.041 66 I HN 0.426 nan 8.210 nan 0.000 0.415 67 S N -0.361 115.312 115.700 -0.046 0.000 2.423 67 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 67 S C 1.620 176.242 174.600 0.035 0.000 1.014 67 S CA 0.548 58.758 58.200 0.016 0.000 0.965 67 S CB -0.605 62.626 63.200 0.051 0.000 0.785 67 S HN 0.446 nan 8.310 nan 0.000 0.495 68 W N 1.849 122.913 121.300 -0.392 0.000 2.408 68 W HA 0.157 4.817 4.660 0.000 0.000 0.311 68 W C 2.621 178.585 176.519 -0.924 0.000 1.190 68 W CA -0.330 56.519 57.345 -0.827 0.000 1.321 68 W CB -1.370 27.503 29.460 -0.977 0.000 1.143 68 W HN 0.127 nan 8.180 nan 0.000 0.501 69 V N 0.264 120.048 119.914 -0.217 0.000 2.282 69 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 69 V C 2.498 178.665 176.094 0.123 0.000 1.057 69 V CA 2.394 64.732 62.300 0.064 0.000 1.032 69 V CB -1.585 30.418 31.823 0.299 0.000 0.645 69 V HN 0.281 nan 8.190 nan 0.000 0.447 70 S N -0.531 115.206 115.700 0.063 0.000 2.359 70 S HA -0.242 4.228 4.470 -0.000 0.000 0.224 70 S C 2.055 176.698 174.600 0.072 0.000 1.035 70 S CA 2.466 60.713 58.200 0.079 0.000 1.018 70 S CB -0.451 62.776 63.200 0.045 0.000 0.876 70 S HN 0.690 nan 8.310 nan 0.000 0.448 71 T N 0.843 115.392 114.554 -0.008 0.000 2.777 71 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 71 T C 1.337 176.151 174.700 0.190 0.000 1.040 71 T CA 1.185 63.297 62.100 0.021 0.000 1.141 71 T CB -0.346 68.468 68.868 -0.090 0.000 0.868 71 T HN 0.527 nan 8.240 nan 0.000 0.444 72 W N 2.039 123.393 121.300 0.090 0.000 2.381 72 W HA 0.008 4.668 4.660 -0.000 0.000 0.301 72 W C 1.973 178.561 176.519 0.115 0.000 1.205 72 W CA 0.172 57.608 57.345 0.153 0.000 1.285 72 W CB -1.173 28.229 29.460 -0.096 0.000 1.133 72 W HN 0.295 nan 8.180 nan 0.000 0.521 73 D N 0.166 120.769 120.400 0.338 0.000 2.104 73 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 73 D C 1.551 177.934 176.300 0.137 0.000 0.994 73 D CA 1.691 55.812 54.000 0.203 0.000 0.830 73 D CB -0.586 40.344 40.800 0.216 0.000 0.959 73 D HN 0.049 nan 8.370 nan 0.000 0.452 74 D N 0.104 120.592 120.400 0.148 0.000 2.144 74 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 74 D C 2.140 178.515 176.300 0.126 0.000 0.984 74 D CA 0.657 54.725 54.000 0.114 0.000 0.834 74 D CB -0.098 40.760 40.800 0.097 0.000 0.955 74 D HN 0.194 nan 8.370 nan 0.000 0.465 75 R N 0.100 120.715 120.500 0.193 0.000 2.093 75 R HA 0.117 4.457 4.340 -0.000 0.000 0.224 75 R C 2.373 178.793 176.300 0.199 0.000 1.101 75 R CA 0.499 56.732 56.100 0.222 0.000 0.979 75 R CB 0.095 30.590 30.300 0.326 0.000 0.877 75 R HN 0.104 nan 8.270 nan 0.000 0.441 76 R N 0.231 120.807 120.500 0.127 0.000 2.096 76 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 76 R C 2.265 178.572 176.300 0.012 0.000 1.127 76 R CA 1.404 57.497 56.100 -0.012 0.000 0.968 76 R CB -0.295 29.845 30.300 -0.267 0.000 0.861 76 R HN 0.187 nan 8.270 nan 0.000 0.440 77 A N 0.996 123.833 122.820 0.028 0.000 1.933 77 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 77 A C 1.960 179.568 177.584 0.041 0.000 1.175 77 A CA 1.392 53.447 52.037 0.031 0.000 0.628 77 A CB -0.321 18.704 19.000 0.041 0.000 0.814 77 A HN 0.391 nan 8.150 nan 0.000 0.444 78 E N -1.220 119.015 120.200 0.060 0.000 2.371 78 E HA 0.171 4.521 4.350 -0.000 0.000 0.194 78 E C 1.107 177.740 176.600 0.056 0.000 1.012 78 E CA 0.640 57.074 56.400 0.056 0.000 0.860 78 E CB -0.169 29.569 29.700 0.064 0.000 0.811 78 E HN 0.723 nan 8.360 nan 0.000 0.502 79 G N 0.860 109.702 108.800 0.070 0.000 2.132 79 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.234 79 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.234 79 G C 0.760 175.711 174.900 0.085 0.000 0.989 79 G CA 0.755 45.896 45.100 0.069 0.000 0.676 79 G HN 0.419 nan 8.290 nan 0.000 0.522 80 T N -2.430 112.191 114.554 0.111 0.000 3.129 80 T HA 0.501 4.851 4.350 -0.000 0.000 0.267 80 T C 0.576 175.357 174.700 0.134 0.000 1.018 80 T CA -0.175 61.983 62.100 0.097 0.000 0.903 80 T CB 0.123 69.035 68.868 0.074 0.000 1.067 80 T HN 0.746 nan 8.240 nan 0.000 0.549 81 F N 5.264 125.234 119.950 0.033 0.000 2.494 81 F HA 0.325 4.852 4.527 -0.000 0.000 0.369 81 F C -0.937 174.882 175.800 0.031 0.000 1.098 81 F CA -2.517 55.507 58.000 0.040 0.000 1.154 81 F CB 1.146 40.157 39.000 0.018 0.000 1.103 81 F HN -0.033 nan 8.300 nan 0.000 0.549 82 P HA 0.039 nan 4.420 nan 0.000 0.230 82 P C 0.532 177.648 177.300 -0.306 0.000 1.158 82 P CA 0.444 63.365 63.100 -0.299 0.000 0.769 82 P CB 0.021 31.563 31.700 -0.262 0.000 0.807 83 G N 0.596 108.999 108.800 -0.662 0.000 2.507 83 G HA2 0.251 4.211 3.960 -0.000 0.000 0.271 83 G HA3 0.251 4.211 3.960 -0.000 0.000 0.271 83 G C -0.804 174.131 174.900 0.060 0.000 1.189 83 G CA -0.520 44.450 45.100 -0.216 0.000 0.859 83 G HN 0.079 nan 8.290 nan 0.000 0.542 84 K N 1.057 121.488 120.400 0.050 0.000 2.262 84 K HA 0.501 4.821 4.320 -0.000 0.000 0.282 84 K C -0.292 176.322 176.600 0.024 0.000 1.066 84 K CA -0.318 55.997 56.287 0.046 0.000 0.901 84 K CB 0.347 32.855 32.500 0.013 0.000 1.089 84 K HN 0.384 nan 8.250 nan 0.000 0.476 85 I N 0.000 120.586 120.570 0.027 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 85 I CB 0.000 37.934 38.000 -0.109 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494