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 3ag4_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 0.000 176.607 176.600 0.011 0.000 0.988 7 K CA 0.000 56.297 56.287 0.017 0.000 0.838 7 K CB 0.000 32.507 32.500 0.012 0.000 1.064 8 I N -0.753 119.823 120.570 0.010 0.000 5.483 8 I HA -0.308 3.862 4.170 -0.000 0.000 0.141 8 I C 0.408 176.540 176.117 0.025 0.000 1.813 8 I CA 1.097 62.395 61.300 -0.003 0.000 2.037 8 I CB -0.520 37.456 38.000 -0.039 0.000 3.348 8 I HN 0.388 nan 8.210 nan 0.000 0.169 9 K N 0.255 120.699 120.400 0.073 0.000 2.711 9 K HA 0.569 4.889 4.320 -0.000 0.000 0.305 9 K C 1.323 178.012 176.600 0.148 0.000 0.974 9 K CA 0.681 57.062 56.287 0.158 0.000 1.394 9 K CB 0.078 32.667 32.500 0.148 0.000 1.670 9 K HN 0.181 nan 8.250 nan 0.000 0.748 10 N N -2.131 116.672 118.700 0.172 0.000 3.018 10 N HA -0.221 4.519 4.740 -0.000 0.000 0.209 10 N C -1.452 174.165 175.510 0.179 0.000 0.928 10 N CA 0.572 53.708 53.050 0.143 0.000 1.032 10 N CB -1.771 36.768 38.487 0.087 0.000 1.036 10 N HN 0.507 nan 8.380 nan 0.000 0.552 11 Y N 1.944 122.306 120.300 0.103 0.000 2.668 11 Y HA -0.321 4.229 4.550 -0.000 0.000 0.406 11 Y C 1.709 177.621 175.900 0.020 0.000 1.031 11 Y CA 2.127 60.269 58.100 0.070 0.000 1.524 11 Y CB 0.197 38.668 38.460 0.020 0.000 1.020 11 Y HN 0.299 nan 8.280 nan 0.000 0.492 12 Q N 2.233 121.919 119.800 -0.190 0.000 2.123 12 Q HA 0.076 4.416 4.340 -0.000 0.000 0.193 12 Q C 0.674 176.459 176.000 -0.357 0.000 0.981 12 Q CA 1.284 56.987 55.803 -0.166 0.000 0.833 12 Q CB 0.329 28.997 28.738 -0.116 0.000 0.914 12 Q HN 0.668 nan 8.270 nan 0.000 0.484 13 T N -1.262 112.948 114.554 -0.573 0.000 2.804 13 T HA 0.625 4.975 4.350 -0.000 0.000 0.290 13 T C -1.640 172.616 174.700 -0.739 0.000 1.099 13 T CA -0.502 61.251 62.100 -0.577 0.000 1.011 13 T CB 1.353 70.108 68.868 -0.188 0.000 1.291 13 T HN 0.255 nan 8.240 nan 0.000 0.523 14 A N 3.475 126.113 122.820 -0.304 0.000 2.524 14 A HA 0.508 4.828 4.320 -0.000 0.000 0.250 14 A C -1.899 175.679 177.584 -0.011 0.000 1.078 14 A CA -0.707 51.262 52.037 -0.113 0.000 0.761 14 A CB -0.581 18.431 19.000 0.020 0.000 1.012 14 A HN 0.642 nan 8.150 nan 0.000 0.500 15 P HA 0.192 nan 4.420 nan 0.000 0.276 15 P C -0.013 177.421 177.300 0.223 0.000 1.261 15 P CA -0.527 62.678 63.100 0.175 0.000 0.800 15 P CB 0.389 32.240 31.700 0.252 0.000 1.066 16 F N 1.395 121.409 119.950 0.107 0.000 2.604 16 F HA -0.074 4.453 4.527 -0.000 0.000 0.390 16 F C 0.408 176.303 175.800 0.159 0.000 1.053 16 F CA 0.813 58.884 58.000 0.119 0.000 1.256 16 F CB 0.090 39.141 39.000 0.085 0.000 0.996 16 F HN 0.177 nan 8.300 nan 0.000 0.564 17 D N 4.308 124.359 120.400 -0.581 0.000 2.505 17 D HA 0.122 4.762 4.640 -0.000 0.000 0.250 17 D C 0.564 176.404 176.300 -0.768 0.000 1.164 17 D CA -0.055 53.728 54.000 -0.362 0.000 0.870 17 D CB 1.740 42.595 40.800 0.092 0.000 1.160 17 D HN 0.549 nan 8.370 nan 0.000 0.549 18 S N 3.610 118.953 115.700 -0.595 0.000 2.507 18 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 18 S C 1.416 175.838 174.600 -0.297 0.000 0.988 18 S CA 0.403 58.380 58.200 -0.373 0.000 0.944 18 S CB -0.095 63.128 63.200 0.038 0.000 0.762 18 S HN 0.514 nan 8.310 nan 0.000 0.526 19 R N -0.026 120.223 120.500 -0.419 0.000 2.280 19 R HA 0.188 4.528 4.340 -0.000 0.000 0.207 19 R C -0.418 175.364 176.300 -0.864 0.000 1.043 19 R CA 0.670 56.370 56.100 -0.666 0.000 1.006 19 R CB -0.212 29.496 30.300 -0.987 0.000 0.885 19 R HN 0.532 nan 8.270 nan 0.000 0.467 20 F N 0.265 120.157 119.950 -0.097 0.000 2.708 20 F HA 0.285 4.812 4.527 -0.000 0.000 0.344 20 F C -1.887 173.861 175.800 -0.088 0.000 1.447 20 F CA -1.784 56.191 58.000 -0.041 0.000 1.140 20 F CB 1.810 40.812 39.000 0.003 0.000 1.657 20 F HN -0.164 nan 8.300 nan 0.000 0.598 21 P HA 0.058 nan 4.420 nan 0.000 0.251 21 P C -0.189 177.242 177.300 0.219 0.000 1.223 21 P CA 0.655 63.849 63.100 0.157 0.000 0.796 21 P CB 0.561 32.400 31.700 0.232 0.000 1.068 22 N N -0.309 118.496 118.700 0.175 0.000 2.776 22 N HA 0.154 4.894 4.740 -0.000 0.000 0.319 22 N C 1.345 176.937 175.510 0.137 0.000 1.316 22 N CA -0.577 52.562 53.050 0.148 0.000 0.890 22 N CB 0.458 39.018 38.487 0.122 0.000 1.165 22 N HN -0.091 nan 8.380 nan 0.000 0.596 23 Q N 0.001 119.867 119.800 0.109 0.000 2.167 23 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 23 Q C -0.072 175.984 176.000 0.093 0.000 0.970 23 Q CA 0.929 56.788 55.803 0.093 0.000 0.855 23 Q CB -0.149 28.633 28.738 0.073 0.000 0.911 23 Q HN 0.352 nan 8.270 nan 0.000 0.438 24 N N 1.129 119.890 118.700 0.102 0.000 2.406 24 N HA -0.027 4.713 4.740 -0.000 0.000 0.251 24 N C 0.031 175.613 175.510 0.120 0.000 1.069 24 N CA 0.262 53.376 53.050 0.106 0.000 0.947 24 N CB 0.845 39.393 38.487 0.102 0.000 1.111 24 N HN -0.008 nan 8.380 nan 0.000 0.497 25 Q N 1.993 121.856 119.800 0.104 0.000 2.247 25 Q HA 0.097 4.437 4.340 -0.000 0.000 0.204 25 Q C 0.897 176.948 176.000 0.085 0.000 0.872 25 Q CA 0.125 55.973 55.803 0.075 0.000 0.951 25 Q CB 0.221 28.992 28.738 0.055 0.000 1.099 25 Q HN 0.627 nan 8.270 nan 0.000 0.501 26 T N 0.855 115.513 114.554 0.174 0.000 2.665 26 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 26 T C 1.847 176.687 174.700 0.234 0.000 1.035 26 T CA 1.729 64.022 62.100 0.322 0.000 1.151 26 T CB -0.014 69.020 68.868 0.277 0.000 0.862 26 T HN 0.231 nan 8.240 nan 0.000 0.438 27 R N 1.184 121.736 120.500 0.086 0.000 2.189 27 R HA -0.003 4.337 4.340 -0.000 0.000 0.223 27 R C 2.327 178.420 176.300 -0.345 0.000 1.092 27 R CA 0.931 57.061 56.100 0.051 0.000 0.989 27 R CB -0.298 30.095 30.300 0.155 0.000 0.876 27 R HN 0.218 nan 8.270 nan 0.000 0.457 28 N N 0.209 118.487 118.700 -0.703 0.000 2.058 28 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 28 N C 1.798 177.199 175.510 -0.181 0.000 1.037 28 N CA 1.630 54.145 53.050 -0.892 0.000 0.848 28 N CB -0.797 37.387 38.487 -0.504 0.000 1.021 28 N HN 0.373 nan 8.380 nan 0.000 0.422 29 c N 0.824 119.467 118.600 0.071 0.000 2.393 29 c HA -0.107 4.463 4.570 -0.000 0.000 0.276 29 c C 2.632 176.994 174.090 0.453 0.000 1.215 29 c CA 1.198 57.716 56.329 0.315 0.000 1.743 29 c CB -1.881 40.869 42.510 0.400 0.000 2.044 29 c HN 0.693 nan 8.230 nan 0.000 0.464 30 W N 0.907 122.342 121.300 0.224 0.000 2.381 30 W HA -0.108 4.552 4.660 -0.000 0.000 0.301 30 W C 2.322 178.872 176.519 0.053 0.000 1.205 30 W CA 1.665 59.056 57.345 0.076 0.000 1.285 30 W CB -0.701 28.748 29.460 -0.018 0.000 1.133 30 W HN 0.467 nan 8.180 nan 0.000 0.521 31 Q N 1.266 121.073 119.800 0.012 0.000 2.084 31 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 31 Q C 1.898 177.866 176.000 -0.055 0.000 0.978 31 Q CA 2.101 57.862 55.803 -0.070 0.000 0.844 31 Q CB -0.974 27.853 28.738 0.149 0.000 0.898 31 Q HN 0.231 nan 8.270 nan 0.000 0.426 32 N N -0.931 117.826 118.700 0.095 0.000 2.244 32 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 32 N C 1.524 177.160 175.510 0.210 0.000 1.016 32 N CA 1.196 54.370 53.050 0.206 0.000 0.866 32 N CB -0.240 38.436 38.487 0.315 0.000 0.980 32 N HN 0.362 nan 8.380 nan 0.000 0.430 33 Y N 1.973 122.269 120.300 -0.006 0.000 2.184 33 Y HA -0.044 4.506 4.550 -0.000 0.000 0.290 33 Y C 2.326 178.110 175.900 -0.194 0.000 1.129 33 Y CA 1.092 59.062 58.100 -0.217 0.000 1.144 33 Y CB -0.403 37.947 38.460 -0.183 0.000 0.995 33 Y HN -0.094 nan 8.280 nan 0.000 0.513 34 L N 0.038 121.089 121.223 -0.288 0.000 1.990 34 L HA -0.306 4.034 4.340 -0.000 0.000 0.213 34 L C 2.198 178.866 176.870 -0.336 0.000 1.072 34 L CA 1.788 56.386 54.840 -0.402 0.000 0.755 34 L CB -0.763 40.959 42.059 -0.562 0.000 0.889 34 L HN 0.227 nan 8.230 nan 0.000 0.432 35 D N -0.344 119.842 120.400 -0.357 0.000 2.116 35 D HA -0.247 4.393 4.640 -0.000 0.000 0.193 35 D C 1.891 177.909 176.300 -0.470 0.000 0.998 35 D CA 1.386 55.047 54.000 -0.565 0.000 0.836 35 D CB -0.349 39.836 40.800 -1.024 0.000 0.951 35 D HN 0.249 nan 8.370 nan 0.000 0.449 36 F N 0.978 120.725 119.950 -0.339 0.000 2.134 36 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 36 F C 2.233 177.830 175.800 -0.338 0.000 1.097 36 F CA 1.720 59.613 58.000 -0.178 0.000 1.264 36 F CB -0.446 38.489 39.000 -0.109 0.000 1.001 36 F HN 0.043 nan 8.300 nan 0.000 0.479 37 H N -0.846 117.910 119.070 -0.523 0.000 2.436 37 H HA 0.100 4.656 4.556 -0.000 0.000 0.294 37 H C 2.341 177.386 175.328 -0.471 0.000 1.048 37 H CA 1.161 56.835 56.048 -0.624 0.000 1.353 37 H CB -0.071 29.333 29.762 -0.597 0.000 1.414 37 H HN 0.144 nan 8.280 nan 0.000 0.536 38 R N -0.337 119.990 120.500 -0.287 0.000 2.073 38 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 38 R C 2.533 178.702 176.300 -0.219 0.000 1.134 38 R CA 1.472 57.439 56.100 -0.222 0.000 0.952 38 R CB -0.746 29.430 30.300 -0.207 0.000 0.850 38 R HN 0.367 nan 8.270 nan 0.000 0.433 39 c N 1.142 119.591 118.600 -0.253 0.000 2.413 39 c HA -0.140 4.430 4.570 -0.000 0.000 0.277 39 c C 2.642 176.584 174.090 -0.248 0.000 1.228 39 c CA 1.382 57.606 56.329 -0.176 0.000 1.731 39 c CB -0.868 41.620 42.510 -0.037 0.000 2.042 39 c HN 0.594 nan 8.230 nan 0.000 0.468 40 E N 0.035 119.949 120.200 -0.477 0.000 2.204 40 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 40 E C 2.217 178.668 176.600 -0.249 0.000 0.990 40 E CA 1.199 57.326 56.400 -0.454 0.000 0.821 40 E CB -0.317 28.888 29.700 -0.825 0.000 0.750 40 E HN 0.667 nan 8.360 nan 0.000 0.477 41 K N -0.004 120.263 120.400 -0.221 0.000 2.076 41 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 41 K C 2.113 178.653 176.600 -0.100 0.000 1.051 41 K CA 0.867 57.071 56.287 -0.137 0.000 0.949 41 K CB -0.108 32.317 32.500 -0.125 0.000 0.726 41 K HN 0.169 nan 8.250 nan 0.000 0.443 42 A N 1.275 124.035 122.820 -0.100 0.000 1.933 42 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 42 A C 2.038 179.589 177.584 -0.056 0.000 1.175 42 A CA 1.340 53.336 52.037 -0.067 0.000 0.628 42 A CB -0.288 18.677 19.000 -0.059 0.000 0.814 42 A HN 0.211 nan 8.150 nan 0.000 0.444 43 M N -0.636 118.924 119.600 -0.067 0.000 2.085 43 M HA -0.050 4.430 4.480 -0.000 0.000 0.258 43 M C 2.202 178.474 176.300 -0.046 0.000 1.089 43 M CA 2.111 57.381 55.300 -0.050 0.000 1.123 43 M CB -2.164 30.404 32.600 -0.054 0.000 1.284 43 M HN 0.369 nan 8.290 nan 0.000 0.421 44 T N 1.305 115.824 114.554 -0.057 0.000 2.869 44 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 44 T C 1.673 176.352 174.700 -0.035 0.000 1.082 44 T CA 1.275 63.349 62.100 -0.043 0.000 1.123 44 T CB -0.481 68.359 68.868 -0.047 0.000 0.856 44 T HN 0.448 nan 8.240 nan 0.000 0.499 45 A N 2.288 125.084 122.820 -0.040 0.000 2.099 45 A HA 0.029 4.349 4.320 -0.000 0.000 0.206 45 A C 1.857 179.426 177.584 -0.024 0.000 1.464 45 A CA 0.511 52.529 52.037 -0.031 0.000 0.603 45 A CB -0.399 18.581 19.000 -0.034 0.000 1.056 45 A HN 0.204 nan 8.150 nan 0.000 0.492 46 K N 0.508 120.894 120.400 -0.023 0.000 2.675 46 K HA -0.074 4.246 4.320 -0.000 0.000 0.195 46 K C 0.707 177.299 176.600 -0.014 0.000 1.036 46 K CA 0.829 57.105 56.287 -0.018 0.000 0.935 46 K CB -1.734 30.756 32.500 -0.017 0.000 0.779 46 K HN 1.185 nan 8.250 nan 0.000 0.494 47 G N 0.295 109.086 108.800 -0.015 0.000 2.540 47 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.260 47 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.260 47 G C 0.167 175.061 174.900 -0.010 0.000 0.993 47 G CA 0.089 45.182 45.100 -0.011 0.000 1.327 47 G HN 0.626 nan 8.290 nan 0.000 0.485 48 G N 0.050 108.844 108.800 -0.011 0.000 2.561 48 G HA2 0.628 4.588 3.960 -0.000 0.000 0.310 48 G HA3 0.628 4.588 3.960 -0.000 0.000 0.310 48 G C -1.846 173.050 174.900 -0.008 0.000 1.292 48 G CA 0.089 45.184 45.100 -0.008 0.000 0.811 48 G HN 0.515 nan 8.290 nan 0.000 0.482 49 D N -0.420 119.978 120.400 -0.004 0.000 2.344 49 D HA 0.454 5.094 4.640 -0.000 0.000 0.239 49 D C 1.384 177.686 176.300 0.003 0.000 1.064 49 D CA -0.498 53.503 54.000 0.002 0.000 0.829 49 D CB 2.035 42.839 40.800 0.007 0.000 1.129 49 D HN 0.043 nan 8.370 nan 0.000 0.506 50 V N 2.993 122.909 119.914 0.004 0.000 2.720 50 V HA -0.198 3.922 4.120 -0.000 0.000 0.256 50 V C 2.329 178.456 176.094 0.055 0.000 1.082 50 V CA 2.044 64.348 62.300 0.007 0.000 1.101 50 V CB -0.565 31.264 31.823 0.010 0.000 0.693 50 V HN 0.710 nan 8.190 nan 0.000 0.479 51 S N 0.905 116.634 115.700 0.049 0.000 2.469 51 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 51 S C 1.907 176.541 174.600 0.057 0.000 0.998 51 S CA 1.422 59.656 58.200 0.056 0.000 0.957 51 S CB -0.546 62.673 63.200 0.033 0.000 0.764 51 S HN 0.656 nan 8.310 nan 0.000 0.514 52 V N -0.988 118.954 119.914 0.047 0.000 3.141 52 V HA 0.051 4.171 4.120 -0.000 0.000 0.265 52 V C 2.021 178.165 176.094 0.082 0.000 1.126 52 V CA 0.906 63.233 62.300 0.046 0.000 1.141 52 V CB -1.735 30.107 31.823 0.032 0.000 0.743 52 V HN 0.668 nan 8.190 nan 0.000 0.492 53 c N 0.386 119.062 118.600 0.127 0.000 2.626 53 c HA 0.179 4.749 4.570 -0.000 0.000 0.266 53 c C 2.410 176.710 174.090 0.349 0.000 1.317 53 c CA 0.593 57.074 56.329 0.252 0.000 1.716 53 c CB -0.873 41.710 42.510 0.122 0.000 1.819 53 c HN 0.739 nan 8.230 nan 0.000 0.578 54 E N 1.097 121.411 120.200 0.190 0.000 2.118 54 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 54 E C 1.989 178.595 176.600 0.009 0.000 0.992 54 E CA 1.322 57.776 56.400 0.090 0.000 0.804 54 E CB -0.378 29.341 29.700 0.032 0.000 0.741 54 E HN 0.766 nan 8.360 nan 0.000 0.458 55 W N 0.227 121.423 121.300 -0.174 0.000 2.338 55 W HA -0.272 4.388 4.660 -0.000 0.000 0.304 55 W C 1.207 177.625 176.519 -0.167 0.000 1.212 55 W CA 1.640 58.845 57.345 -0.234 0.000 1.264 55 W CB -0.530 28.731 29.460 -0.331 0.000 1.142 55 W HN 0.207 nan 8.180 nan 0.000 0.512 56 Y N 0.181 120.564 120.300 0.138 0.000 2.242 56 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 56 Y C 2.861 178.730 175.900 -0.053 0.000 1.137 56 Y CA 1.698 59.857 58.100 0.098 0.000 1.181 56 Y CB -0.874 37.769 38.460 0.305 0.000 0.989 56 Y HN -0.135 nan 8.280 nan 0.000 0.527 57 R N 0.485 120.949 120.500 -0.061 0.000 2.096 57 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 57 R C 2.178 177.983 176.300 -0.825 0.000 1.127 57 R CA 1.165 56.830 56.100 -0.725 0.000 0.968 57 R CB 0.040 29.777 30.300 -0.937 0.000 0.861 57 R HN 0.133 nan 8.270 nan 0.000 0.440 58 R N -0.042 120.052 120.500 -0.678 0.000 2.075 58 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 58 R C 2.255 178.160 176.300 -0.658 0.000 1.126 58 R CA 0.904 56.489 56.100 -0.857 0.000 0.963 58 R CB -0.904 28.593 30.300 -1.340 0.000 0.858 58 R HN 0.151 nan 8.270 nan 0.000 0.435 59 V N 1.181 120.772 119.914 -0.538 0.000 2.270 59 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 59 V C 2.285 178.337 176.094 -0.071 0.000 1.043 59 V CA 2.012 64.165 62.300 -0.245 0.000 1.014 59 V CB -0.770 30.907 31.823 -0.244 0.000 0.645 59 V HN 0.340 nan 8.190 nan 0.000 0.447 60 Y N 0.845 121.124 120.300 -0.035 0.000 2.274 60 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 60 Y C 2.252 178.176 175.900 0.039 0.000 1.145 60 Y CA 1.283 59.433 58.100 0.083 0.000 1.203 60 Y CB -0.691 37.901 38.460 0.220 0.000 0.984 60 Y HN 0.027 nan 8.280 nan 0.000 0.533 61 K N 0.524 120.547 120.400 -0.628 0.000 2.057 61 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 61 K C 2.305 178.802 176.600 -0.172 0.000 1.050 61 K CA 1.292 57.317 56.287 -0.438 0.000 0.935 61 K CB -0.372 31.773 32.500 -0.592 0.000 0.715 61 K HN 0.412 nan 8.250 nan 0.000 0.439 62 S N 1.374 116.992 115.700 -0.137 0.000 2.356 62 S HA -0.045 4.425 4.470 -0.000 0.000 0.223 62 S C 2.051 176.634 174.600 -0.028 0.000 1.032 62 S CA 1.004 59.180 58.200 -0.040 0.000 1.005 62 S CB -0.086 63.144 63.200 0.050 0.000 0.867 62 S HN 0.187 nan 8.310 nan 0.000 0.449 63 L N 0.349 121.573 121.223 0.001 0.000 2.127 63 L HA 0.075 4.415 4.340 -0.000 0.000 0.203 63 L C 0.740 177.583 176.870 -0.044 0.000 1.080 63 L CA 0.145 54.986 54.840 0.001 0.000 0.768 63 L CB -0.376 41.716 42.059 0.055 0.000 0.924 63 L HN 0.264 nan 8.230 nan 0.000 0.444 64 c N 1.117 119.737 118.600 0.033 0.000 2.585 64 c HA 0.283 4.853 4.570 -0.000 0.000 0.406 64 c C -1.729 172.222 174.090 -0.233 0.000 1.312 64 c CA -1.407 54.898 56.329 -0.040 0.000 1.924 64 c CB -0.072 42.591 42.510 0.255 0.000 2.578 64 c HN 0.104 nan 8.230 nan 0.000 0.580 65 P HA 0.061 nan 4.420 nan 0.000 0.265 65 P C 0.890 178.012 177.300 -0.296 0.000 1.187 65 P CA 0.393 63.162 63.100 -0.552 0.000 0.766 65 P CB 0.360 31.428 31.700 -1.054 0.000 0.820 66 I N 1.557 122.028 120.570 -0.166 0.000 2.248 66 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 66 I C 2.152 178.232 176.117 -0.061 0.000 1.107 66 I CA 2.196 63.454 61.300 -0.071 0.000 1.373 66 I CB -0.479 37.490 38.000 -0.052 0.000 1.055 66 I HN 0.430 nan 8.210 nan 0.000 0.418 67 S N -0.287 115.367 115.700 -0.077 0.000 2.402 67 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 67 S C 1.658 176.257 174.600 -0.002 0.000 1.021 67 S CA 0.401 58.594 58.200 -0.012 0.000 0.974 67 S CB -0.603 62.615 63.200 0.030 0.000 0.800 67 S HN 0.439 nan 8.310 nan 0.000 0.484 68 W N 1.938 122.989 121.300 -0.414 0.000 2.378 68 W HA 0.113 4.773 4.660 -0.000 0.000 0.313 68 W C 2.585 178.517 176.519 -0.979 0.000 1.197 68 W CA -0.241 56.581 57.345 -0.872 0.000 1.304 68 W CB -1.395 27.391 29.460 -1.123 0.000 1.148 68 W HN 0.148 nan 8.180 nan 0.000 0.494 69 V N 0.064 119.805 119.914 -0.288 0.000 2.332 69 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 69 V C 2.487 178.614 176.094 0.054 0.000 1.055 69 V CA 2.329 64.615 62.300 -0.024 0.000 1.038 69 V CB -1.457 30.515 31.823 0.249 0.000 0.651 69 V HN 0.264 nan 8.190 nan 0.000 0.450 70 S N -0.641 115.069 115.700 0.016 0.000 2.355 70 S HA -0.210 4.260 4.470 -0.000 0.000 0.222 70 S C 2.089 176.717 174.600 0.046 0.000 1.031 70 S CA 2.282 60.512 58.200 0.050 0.000 0.993 70 S CB -0.385 62.830 63.200 0.026 0.000 0.859 70 S HN 0.684 nan 8.310 nan 0.000 0.453 71 T N 0.981 115.518 114.554 -0.027 0.000 2.746 71 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 71 T C 1.333 176.128 174.700 0.159 0.000 1.039 71 T CA 1.252 63.354 62.100 0.003 0.000 1.142 71 T CB -0.368 68.434 68.868 -0.109 0.000 0.866 71 T HN 0.535 nan 8.240 nan 0.000 0.444 72 W N 1.940 123.281 121.300 0.069 0.000 2.402 72 W HA 0.023 4.683 4.660 -0.000 0.000 0.286 72 W C 1.872 178.441 176.519 0.083 0.000 1.221 72 W CA 0.137 57.560 57.345 0.129 0.000 1.257 72 W CB -1.007 28.388 29.460 -0.108 0.000 1.120 72 W HN 0.320 nan 8.180 nan 0.000 0.551 73 D N 0.148 120.717 120.400 0.281 0.000 2.117 73 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 73 D C 1.551 177.923 176.300 0.120 0.000 0.982 73 D CA 1.496 55.596 54.000 0.167 0.000 0.828 73 D CB -0.515 40.395 40.800 0.184 0.000 0.967 73 D HN 0.041 nan 8.370 nan 0.000 0.464 74 D N 0.422 120.901 120.400 0.131 0.000 2.123 74 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 74 D C 2.135 178.508 176.300 0.121 0.000 0.992 74 D CA 0.722 54.785 54.000 0.105 0.000 0.833 74 D CB -0.151 40.703 40.800 0.090 0.000 0.954 74 D HN 0.197 nan 8.370 nan 0.000 0.455 75 R N 0.261 120.874 120.500 0.188 0.000 2.090 75 R HA 0.075 4.415 4.340 -0.000 0.000 0.228 75 R C 2.416 178.846 176.300 0.216 0.000 1.110 75 R CA 0.637 56.871 56.100 0.224 0.000 0.973 75 R CB 0.009 30.509 30.300 0.333 0.000 0.869 75 R HN 0.146 nan 8.270 nan 0.000 0.440 76 R N 0.270 120.865 120.500 0.160 0.000 2.105 76 R HA -0.101 4.239 4.340 -0.000 0.000 0.239 76 R C 2.265 178.581 176.300 0.026 0.000 1.135 76 R CA 1.467 57.577 56.100 0.017 0.000 0.967 76 R CB -0.339 29.815 30.300 -0.243 0.000 0.861 76 R HN 0.202 nan 8.270 nan 0.000 0.442 77 A N 0.929 123.772 122.820 0.037 0.000 1.930 77 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 77 A C 1.964 179.575 177.584 0.044 0.000 1.175 77 A CA 1.200 53.258 52.037 0.035 0.000 0.627 77 A CB -0.271 18.754 19.000 0.041 0.000 0.815 77 A HN 0.361 nan 8.150 nan 0.000 0.443 78 E N -1.217 119.021 120.200 0.062 0.000 2.371 78 E HA 0.150 4.500 4.350 -0.000 0.000 0.194 78 E C 1.148 177.783 176.600 0.059 0.000 1.012 78 E CA 0.626 57.061 56.400 0.058 0.000 0.860 78 E CB -0.141 29.599 29.700 0.067 0.000 0.811 78 E HN 0.703 nan 8.360 nan 0.000 0.502 79 G N 0.766 109.609 108.800 0.072 0.000 2.141 79 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.242 79 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.242 79 G C 0.789 175.741 174.900 0.086 0.000 0.982 79 G CA 0.788 45.930 45.100 0.070 0.000 0.662 79 G HN 0.415 nan 8.290 nan 0.000 0.527 80 T N -2.475 112.148 114.554 0.115 0.000 3.132 80 T HA 0.523 4.873 4.350 -0.000 0.000 0.274 80 T C 0.500 175.280 174.700 0.132 0.000 1.011 80 T CA -0.177 61.982 62.100 0.098 0.000 0.899 80 T CB 0.157 69.070 68.868 0.075 0.000 1.089 80 T HN 0.731 nan 8.240 nan 0.000 0.543 81 F N 4.908 124.883 119.950 0.041 0.000 2.506 81 F HA 0.384 4.911 4.527 -0.000 0.000 0.371 81 F C -1.255 174.569 175.800 0.042 0.000 1.078 81 F CA -2.246 55.785 58.000 0.052 0.000 1.195 81 F CB 1.328 40.350 39.000 0.037 0.000 1.099 81 F HN -0.044 nan 8.300 nan 0.000 0.548 82 P HA 0.164 nan 4.420 nan 0.000 0.245 82 P C 0.437 177.560 177.300 -0.295 0.000 1.203 82 P CA 0.274 63.176 63.100 -0.331 0.000 0.792 82 P CB 0.188 31.716 31.700 -0.287 0.000 0.997 83 G N 0.509 108.976 108.800 -0.556 0.000 2.528 83 G HA2 0.333 4.293 3.960 -0.000 0.000 0.289 83 G HA3 0.333 4.293 3.960 -0.000 0.000 0.289 83 G C -0.893 174.065 174.900 0.098 0.000 1.192 83 G CA -0.480 44.573 45.100 -0.079 0.000 0.921 83 G HN 0.035 nan 8.290 nan 0.000 0.512 84 K N 0.228 120.673 120.400 0.075 0.000 2.263 84 K HA 0.553 4.873 4.320 -0.000 0.000 0.272 84 K C -0.399 176.217 176.600 0.027 0.000 1.033 84 K CA -0.353 55.965 56.287 0.052 0.000 0.884 84 K CB 0.490 33.001 32.500 0.018 0.000 1.107 84 K HN 0.369 nan 8.250 nan 0.000 0.460 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 -0.049 0.000 1.566 85 I CB 0.000 37.940 38.000 -0.101 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494