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_U 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 0.000 176.612 176.600 0.020 0.000 0.988 7 K CA 0.000 56.298 56.287 0.019 0.000 0.838 7 K CB 0.000 32.508 32.500 0.013 0.000 1.064 8 I N 0.810 121.391 120.570 0.018 0.000 5.548 8 I HA -0.346 3.824 4.170 0.000 0.000 0.177 8 I C 0.511 176.656 176.117 0.047 0.000 1.814 8 I CA 1.579 62.885 61.300 0.010 0.000 2.031 8 I CB -0.635 37.349 38.000 -0.027 0.000 3.357 8 I HN 0.630 nan 8.210 nan 0.000 0.170 9 K N 0.518 120.965 120.400 0.079 0.000 3.844 9 K HA 0.457 4.777 4.320 0.000 0.000 0.187 9 K C 1.017 177.710 176.600 0.156 0.000 1.145 9 K CA 0.853 57.227 56.287 0.144 0.000 1.712 9 K CB -0.055 32.512 32.500 0.112 0.000 2.385 9 K HN 0.236 nan 8.250 nan 0.000 0.570 10 N N -0.976 117.811 118.700 0.145 0.000 2.816 10 N HA -0.242 4.498 4.740 0.000 0.000 0.247 10 N C -1.654 173.966 175.510 0.184 0.000 1.100 10 N CA 0.521 53.649 53.050 0.130 0.000 0.687 10 N CB -1.681 36.857 38.487 0.086 0.000 1.003 10 N HN 0.415 nan 8.380 nan 0.000 0.554 11 Y N 0.844 121.182 120.300 0.064 0.000 2.442 11 Y HA 0.132 4.682 4.550 0.000 0.000 0.330 11 Y C 1.575 177.481 175.900 0.009 0.000 1.129 11 Y CA 0.596 58.728 58.100 0.055 0.000 1.365 11 Y CB 0.627 39.102 38.460 0.025 0.000 1.233 11 Y HN 0.226 nan 8.280 nan 0.000 0.529 12 Q N 2.677 122.320 119.800 -0.262 0.000 2.123 12 Q HA 0.095 4.435 4.340 0.000 0.000 0.193 12 Q C 0.062 175.688 176.000 -0.622 0.000 0.981 12 Q CA 1.020 56.650 55.803 -0.290 0.000 0.833 12 Q CB 0.404 29.032 28.738 -0.185 0.000 0.914 12 Q HN 0.688 nan 8.270 nan 0.000 0.484 13 T N -1.189 112.849 114.554 -0.861 0.000 2.816 13 T HA 0.564 4.914 4.350 0.000 0.000 0.299 13 T C -1.752 172.455 174.700 -0.822 0.000 1.230 13 T CA -0.399 61.189 62.100 -0.853 0.000 1.007 13 T CB 1.547 70.222 68.868 -0.322 0.000 1.289 13 T HN 0.256 nan 8.240 nan 0.000 0.508 14 A N 3.976 126.587 122.820 -0.349 0.000 2.545 14 A HA 0.498 4.818 4.320 0.000 0.000 0.253 14 A C -1.870 175.731 177.584 0.029 0.000 1.074 14 A CA -0.568 51.449 52.037 -0.035 0.000 0.760 14 A CB -0.614 18.414 19.000 0.047 0.000 1.005 14 A HN 0.636 nan 8.150 nan 0.000 0.506 15 P HA 0.225 nan 4.420 nan 0.000 0.277 15 P C -0.145 177.303 177.300 0.246 0.000 1.271 15 P CA -0.567 62.656 63.100 0.205 0.000 0.795 15 P CB 0.393 32.261 31.700 0.280 0.000 1.101 16 F N 1.104 121.132 119.950 0.130 0.000 2.578 16 F HA 0.072 4.599 4.527 0.000 0.000 0.376 16 F C 0.309 176.215 175.800 0.177 0.000 1.085 16 F CA 0.296 58.377 58.000 0.135 0.000 1.260 16 F CB 0.097 39.156 39.000 0.098 0.000 1.095 16 F HN 0.105 nan 8.300 nan 0.000 0.573 17 D N 4.223 124.291 120.400 -0.553 0.000 2.440 17 D HA 0.100 4.740 4.640 0.000 0.000 0.239 17 D C 0.787 176.615 176.300 -0.787 0.000 1.084 17 D CA -0.078 53.704 54.000 -0.363 0.000 0.843 17 D CB 1.714 42.579 40.800 0.109 0.000 1.097 17 D HN 0.605 nan 8.370 nan 0.000 0.531 18 S N 3.833 119.149 115.700 -0.640 0.000 2.493 18 S HA -0.148 4.322 4.470 0.000 0.000 0.243 18 S C 1.448 175.879 174.600 -0.282 0.000 0.991 18 S CA 0.632 58.595 58.200 -0.396 0.000 0.957 18 S CB -0.085 63.099 63.200 -0.027 0.000 0.756 18 S HN 0.510 nan 8.310 nan 0.000 0.521 19 R N -0.325 119.938 120.500 -0.396 0.000 2.236 19 R HA 0.204 4.544 4.340 0.000 0.000 0.208 19 R C -0.402 175.371 176.300 -0.878 0.000 1.036 19 R CA 0.699 56.396 56.100 -0.673 0.000 1.001 19 R CB -0.071 29.644 30.300 -0.975 0.000 0.896 19 R HN 0.540 nan 8.270 nan 0.000 0.464 20 F N 0.465 120.373 119.950 -0.070 0.000 2.710 20 F HA 0.285 4.812 4.527 0.000 0.000 0.345 20 F C -1.834 173.945 175.800 -0.035 0.000 1.362 20 F CA -1.823 56.171 58.000 -0.011 0.000 1.175 20 F CB 1.784 40.802 39.000 0.030 0.000 1.561 20 F HN -0.162 nan 8.300 nan 0.000 0.593 21 P HA 0.045 nan 4.420 nan 0.000 0.251 21 P C -0.228 177.231 177.300 0.265 0.000 1.223 21 P CA 0.632 63.889 63.100 0.262 0.000 0.796 21 P CB 0.580 32.449 31.700 0.281 0.000 1.068 22 N N -0.149 118.674 118.700 0.204 0.000 2.604 22 N HA 0.162 4.902 4.740 0.000 0.000 0.297 22 N C 1.369 176.967 175.510 0.148 0.000 1.266 22 N CA -0.546 52.602 53.050 0.163 0.000 0.961 22 N CB 0.507 39.073 38.487 0.131 0.000 1.166 22 N HN -0.063 nan 8.380 nan 0.000 0.601 23 Q N -0.101 119.767 119.800 0.114 0.000 2.124 23 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 23 Q C -0.030 176.027 176.000 0.096 0.000 0.977 23 Q CA 0.972 56.832 55.803 0.095 0.000 0.850 23 Q CB -0.095 28.687 28.738 0.072 0.000 0.901 23 Q HN 0.347 nan 8.270 nan 0.000 0.429 24 N N 1.075 119.838 118.700 0.105 0.000 2.401 24 N HA -0.031 4.709 4.740 0.000 0.000 0.255 24 N C -0.116 175.470 175.510 0.126 0.000 1.110 24 N CA 0.291 53.406 53.050 0.108 0.000 0.949 24 N CB 0.814 39.362 38.487 0.103 0.000 1.110 24 N HN 0.062 nan 8.380 nan 0.000 0.490 25 Q N 1.999 121.865 119.800 0.109 0.000 2.198 25 Q HA 0.095 4.435 4.340 0.000 0.000 0.209 25 Q C 0.902 176.956 176.000 0.090 0.000 0.848 25 Q CA 0.072 55.924 55.803 0.082 0.000 0.974 25 Q CB 0.225 29.000 28.738 0.062 0.000 1.115 25 Q HN 0.614 nan 8.270 nan 0.000 0.494 26 T N 0.865 115.519 114.554 0.166 0.000 2.665 26 T HA -0.230 4.120 4.350 0.000 0.000 0.268 26 T C 1.865 176.697 174.700 0.221 0.000 1.035 26 T CA 1.810 64.082 62.100 0.286 0.000 1.151 26 T CB -0.007 68.992 68.868 0.218 0.000 0.862 26 T HN 0.215 nan 8.240 nan 0.000 0.438 27 R N 1.436 121.987 120.500 0.086 0.000 2.092 27 R HA -0.010 4.330 4.340 0.000 0.000 0.231 27 R C 2.375 178.495 176.300 -0.300 0.000 1.119 27 R CA 1.186 57.319 56.100 0.056 0.000 0.970 27 R CB -0.495 29.911 30.300 0.177 0.000 0.864 27 R HN 0.243 nan 8.270 nan 0.000 0.440 28 N N 0.156 118.393 118.700 -0.772 0.000 2.104 28 N HA -0.198 4.542 4.740 0.000 0.000 0.190 28 N C 1.815 177.206 175.510 -0.197 0.000 1.024 28 N CA 1.610 54.041 53.050 -1.032 0.000 0.853 28 N CB -0.682 37.436 38.487 -0.615 0.000 1.008 28 N HN 0.428 nan 8.380 nan 0.000 0.424 29 c N 0.528 119.172 118.600 0.073 0.000 2.436 29 c HA -0.056 4.514 4.570 0.000 0.000 0.277 29 c C 2.620 177.002 174.090 0.486 0.000 1.241 29 c CA 0.866 57.391 56.329 0.326 0.000 1.721 29 c CB -1.855 40.904 42.510 0.415 0.000 2.043 29 c HN 0.663 nan 8.230 nan 0.000 0.472 30 W N 1.136 122.589 121.300 0.255 0.000 2.317 30 W HA -0.239 4.421 4.660 0.000 0.000 0.318 30 W C 2.429 178.989 176.519 0.068 0.000 1.227 30 W CA 1.989 59.394 57.345 0.100 0.000 1.269 30 W CB -0.773 28.695 29.460 0.015 0.000 1.155 30 W HN 0.462 nan 8.180 nan 0.000 0.484 31 Q N 1.086 120.965 119.800 0.132 0.000 2.045 31 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 31 Q C 1.934 177.942 176.000 0.014 0.000 0.991 31 Q CA 2.399 58.208 55.803 0.010 0.000 0.851 31 Q CB -1.085 27.768 28.738 0.192 0.000 0.911 31 Q HN 0.261 nan 8.270 nan 0.000 0.418 32 N N -0.988 117.806 118.700 0.156 0.000 2.289 32 N HA -0.173 4.567 4.740 0.000 0.000 0.184 32 N C 1.562 177.202 175.510 0.217 0.000 1.016 32 N CA 1.208 54.413 53.050 0.258 0.000 0.872 32 N CB -0.250 38.450 38.487 0.354 0.000 0.973 32 N HN 0.372 nan 8.380 nan 0.000 0.433 33 Y N 1.847 122.150 120.300 0.003 0.000 2.163 33 Y HA -0.043 4.507 4.550 0.000 0.000 0.288 33 Y C 2.308 178.092 175.900 -0.192 0.000 1.136 33 Y CA 1.120 59.081 58.100 -0.233 0.000 1.147 33 Y CB -0.396 37.980 38.460 -0.140 0.000 0.987 33 Y HN -0.082 nan 8.280 nan 0.000 0.509 34 L N -0.064 121.002 121.223 -0.261 0.000 2.012 34 L HA -0.261 4.079 4.340 0.000 0.000 0.210 34 L C 2.136 178.806 176.870 -0.334 0.000 1.073 34 L CA 1.699 56.301 54.840 -0.396 0.000 0.748 34 L CB -0.683 41.040 42.059 -0.560 0.000 0.891 34 L HN 0.214 nan 8.230 nan 0.000 0.431 35 D N -0.263 119.936 120.400 -0.335 0.000 2.104 35 D HA -0.248 4.392 4.640 0.000 0.000 0.194 35 D C 1.859 177.853 176.300 -0.510 0.000 0.994 35 D CA 1.327 55.010 54.000 -0.527 0.000 0.830 35 D CB -0.378 39.902 40.800 -0.866 0.000 0.959 35 D HN 0.212 nan 8.370 nan 0.000 0.452 36 F N 1.072 120.797 119.950 -0.375 0.000 2.095 36 F HA -0.214 4.313 4.527 0.000 0.000 0.298 36 F C 2.224 177.777 175.800 -0.412 0.000 1.104 36 F CA 1.770 59.626 58.000 -0.240 0.000 1.232 36 F CB -0.502 38.406 39.000 -0.154 0.000 0.987 36 F HN 0.053 nan 8.300 nan 0.000 0.475 37 H N -0.719 118.020 119.070 -0.552 0.000 2.495 37 H HA 0.057 4.613 4.556 0.000 0.000 0.287 37 H C 2.248 177.302 175.328 -0.458 0.000 1.033 37 H CA 1.286 56.986 56.048 -0.580 0.000 1.307 37 H CB -0.090 29.315 29.762 -0.595 0.000 1.401 37 H HN 0.226 nan 8.280 nan 0.000 0.555 38 R N -0.739 119.568 120.500 -0.322 0.000 2.075 38 R HA -0.063 4.277 4.340 0.000 0.000 0.226 38 R C 2.445 178.590 176.300 -0.257 0.000 1.114 38 R CA 1.144 57.095 56.100 -0.248 0.000 0.972 38 R CB -0.534 29.629 30.300 -0.229 0.000 0.869 38 R HN 0.351 nan 8.270 nan 0.000 0.437 39 c N 1.116 119.524 118.600 -0.320 0.000 2.453 39 c HA -0.069 4.501 4.570 0.000 0.000 0.277 39 c C 2.537 176.446 174.090 -0.302 0.000 1.262 39 c CA 0.905 57.083 56.329 -0.252 0.000 1.718 39 c CB -0.645 41.761 42.510 -0.172 0.000 2.031 39 c HN 0.533 nan 8.230 nan 0.000 0.480 40 E N 0.513 120.400 120.200 -0.522 0.000 2.153 40 E HA -0.291 4.059 4.350 0.000 0.000 0.194 40 E C 2.196 178.636 176.600 -0.266 0.000 0.988 40 E CA 1.535 57.647 56.400 -0.481 0.000 0.811 40 E CB -0.212 29.011 29.700 -0.795 0.000 0.746 40 E HN 0.761 nan 8.360 nan 0.000 0.466 41 K N 0.198 120.456 120.400 -0.236 0.000 2.031 41 K HA -0.083 4.237 4.320 0.000 0.000 0.205 41 K C 2.070 178.602 176.600 -0.113 0.000 1.049 41 K CA 1.198 57.398 56.287 -0.146 0.000 0.939 41 K CB -0.231 32.191 32.500 -0.130 0.000 0.717 41 K HN 0.116 nan 8.250 nan 0.000 0.438 42 A N 1.240 123.989 122.820 -0.119 0.000 1.883 42 A HA -0.164 4.156 4.320 0.000 0.000 0.217 42 A C 2.155 179.695 177.584 -0.073 0.000 1.186 42 A CA 1.767 53.753 52.037 -0.086 0.000 0.624 42 A CB -0.481 18.469 19.000 -0.083 0.000 0.822 42 A HN 0.336 nan 8.150 nan 0.000 0.444 43 M N -0.436 119.113 119.600 -0.086 0.000 2.132 43 M HA -0.076 4.404 4.480 0.000 0.000 0.263 43 M C 2.146 178.413 176.300 -0.055 0.000 1.065 43 M CA 1.997 57.258 55.300 -0.065 0.000 1.122 43 M CB -2.148 30.410 32.600 -0.070 0.000 1.365 43 M HN 0.401 nan 8.290 nan 0.000 0.411 44 T N 1.098 115.611 114.554 -0.068 0.000 2.867 44 T HA 0.011 4.361 4.350 0.000 0.000 0.268 44 T C 1.886 176.562 174.700 -0.040 0.000 1.057 44 T CA 1.338 63.409 62.100 -0.050 0.000 1.136 44 T CB -0.221 68.613 68.868 -0.056 0.000 0.874 44 T HN 0.441 nan 8.240 nan 0.000 0.466 45 A N 2.255 125.048 122.820 -0.046 0.000 1.824 45 A HA 0.001 4.321 4.320 0.000 0.000 0.215 45 A C 2.010 179.576 177.584 -0.029 0.000 1.244 45 A CA 0.780 52.795 52.037 -0.037 0.000 0.604 45 A CB -0.356 18.619 19.000 -0.041 0.000 0.900 45 A HN 0.217 nan 8.150 nan 0.000 0.455 46 K N 0.110 120.492 120.400 -0.031 0.000 2.640 46 K HA 0.002 4.322 4.320 0.000 0.000 0.193 46 K C 0.656 177.243 176.600 -0.021 0.000 1.036 46 K CA 0.740 57.012 56.287 -0.024 0.000 0.962 46 K CB -1.131 31.354 32.500 -0.025 0.000 0.791 46 K HN 1.007 nan 8.250 nan 0.000 0.491 47 G N 0.816 109.603 108.800 -0.021 0.000 2.636 47 G HA2 -0.145 3.815 3.960 0.000 0.000 0.261 47 G HA3 -0.145 3.815 3.960 0.000 0.000 0.261 47 G C 0.101 174.992 174.900 -0.016 0.000 1.018 47 G CA 0.027 45.117 45.100 -0.017 0.000 1.308 47 G HN 0.563 nan 8.290 nan 0.000 0.514 48 G N -0.197 108.592 108.800 -0.019 0.000 2.749 48 G HA2 0.678 4.638 3.960 0.000 0.000 0.300 48 G HA3 0.678 4.638 3.960 0.000 0.000 0.300 48 G C -1.627 173.264 174.900 -0.015 0.000 1.352 48 G CA -0.009 45.081 45.100 -0.016 0.000 0.789 48 G HN 0.508 nan 8.290 nan 0.000 0.509 49 D N -0.903 119.491 120.400 -0.011 0.000 2.308 49 D HA 0.443 5.083 4.640 0.000 0.000 0.242 49 D C 1.273 177.570 176.300 -0.004 0.000 1.059 49 D CA -0.479 53.518 54.000 -0.005 0.000 0.830 49 D CB 2.055 42.857 40.800 0.003 0.000 1.161 49 D HN 0.056 nan 8.370 nan 0.000 0.494 50 V N 2.811 122.722 119.914 -0.005 0.000 3.026 50 V HA -0.172 3.948 4.120 0.000 0.000 0.265 50 V C 2.234 178.358 176.094 0.050 0.000 1.121 50 V CA 1.737 64.035 62.300 -0.004 0.000 1.142 50 V CB -0.857 30.962 31.823 -0.008 0.000 0.730 50 V HN 0.718 nan 8.190 nan 0.000 0.503 51 S N 0.983 116.711 115.700 0.047 0.000 2.469 51 S HA -0.135 4.335 4.470 0.000 0.000 0.238 51 S C 1.866 176.505 174.600 0.064 0.000 0.998 51 S CA 1.440 59.675 58.200 0.058 0.000 0.957 51 S CB -0.523 62.699 63.200 0.036 0.000 0.764 51 S HN 0.633 nan 8.310 nan 0.000 0.514 52 V N -1.026 118.921 119.914 0.054 0.000 2.871 52 V HA 0.065 4.185 4.120 0.000 0.000 0.256 52 V C 2.108 178.267 176.094 0.109 0.000 1.082 52 V CA 0.778 63.113 62.300 0.058 0.000 1.105 52 V CB -1.682 30.164 31.823 0.038 0.000 0.713 52 V HN 0.655 nan 8.190 nan 0.000 0.473 53 c N 0.595 119.280 118.600 0.142 0.000 2.626 53 c HA 0.187 4.757 4.570 0.000 0.000 0.266 53 c C 2.394 176.739 174.090 0.425 0.000 1.317 53 c CA 0.415 56.909 56.329 0.276 0.000 1.716 53 c CB -0.963 41.551 42.510 0.007 0.000 1.819 53 c HN 0.714 nan 8.230 nan 0.000 0.578 54 E N 1.562 121.908 120.200 0.244 0.000 2.065 54 E HA -0.248 4.102 4.350 0.000 0.000 0.201 54 E C 1.973 178.603 176.600 0.050 0.000 1.016 54 E CA 1.783 58.266 56.400 0.138 0.000 0.818 54 E CB -0.495 29.245 29.700 0.067 0.000 0.749 54 E HN 0.741 nan 8.360 nan 0.000 0.453 55 W N 0.328 121.524 121.300 -0.174 0.000 2.304 55 W HA -0.319 4.341 4.660 0.000 0.000 0.315 55 W C 1.673 178.048 176.519 -0.239 0.000 1.233 55 W CA 2.061 59.224 57.345 -0.303 0.000 1.261 55 W CB -0.729 28.480 29.460 -0.418 0.000 1.150 55 W HN 0.250 nan 8.180 nan 0.000 0.494 56 Y N 0.036 120.444 120.300 0.179 0.000 2.242 56 Y HA -0.185 4.365 4.550 0.000 0.000 0.291 56 Y C 2.874 178.831 175.900 0.094 0.000 1.137 56 Y CA 1.961 60.157 58.100 0.161 0.000 1.181 56 Y CB -0.981 37.689 38.460 0.350 0.000 0.989 56 Y HN -0.105 nan 8.280 nan 0.000 0.527 57 R N 0.388 120.939 120.500 0.084 0.000 2.075 57 R HA -0.141 4.199 4.340 0.000 0.000 0.232 57 R C 2.245 178.195 176.300 -0.584 0.000 1.126 57 R CA 1.031 56.858 56.100 -0.455 0.000 0.963 57 R CB 0.059 29.883 30.300 -0.794 0.000 0.858 57 R HN 0.140 nan 8.270 nan 0.000 0.435 58 R N 0.081 120.250 120.500 -0.552 0.000 2.066 58 R HA -0.066 4.274 4.340 0.000 0.000 0.232 58 R C 2.303 178.244 176.300 -0.599 0.000 1.131 58 R CA 1.097 56.755 56.100 -0.737 0.000 0.955 58 R CB -1.058 28.496 30.300 -1.244 0.000 0.851 58 R HN 0.149 nan 8.270 nan 0.000 0.432 59 V N 1.363 120.924 119.914 -0.589 0.000 2.287 59 V HA -0.281 3.839 4.120 0.000 0.000 0.248 59 V C 2.320 178.387 176.094 -0.045 0.000 1.053 59 V CA 2.129 64.270 62.300 -0.265 0.000 1.027 59 V CB -0.807 30.823 31.823 -0.321 0.000 0.646 59 V HN 0.378 nan 8.190 nan 0.000 0.447 60 Y N 0.629 120.916 120.300 -0.020 0.000 2.293 60 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 60 Y C 2.285 178.226 175.900 0.069 0.000 1.137 60 Y CA 1.287 59.451 58.100 0.107 0.000 1.202 60 Y CB -0.573 38.038 38.460 0.251 0.000 0.990 60 Y HN 0.036 nan 8.280 nan 0.000 0.537 61 K N 0.462 120.432 120.400 -0.716 0.000 2.026 61 K HA -0.127 4.193 4.320 0.000 0.000 0.208 61 K C 2.298 178.766 176.600 -0.219 0.000 1.048 61 K CA 1.486 57.429 56.287 -0.572 0.000 0.929 61 K CB -0.276 31.888 32.500 -0.560 0.000 0.713 61 K HN 0.389 nan 8.250 nan 0.000 0.439 62 S N 1.319 116.938 115.700 -0.135 0.000 2.356 62 S HA -0.067 4.403 4.470 0.000 0.000 0.223 62 S C 1.990 176.564 174.600 -0.043 0.000 1.032 62 S CA 1.096 59.269 58.200 -0.044 0.000 1.005 62 S CB -0.090 63.136 63.200 0.043 0.000 0.867 62 S HN 0.199 nan 8.310 nan 0.000 0.449 63 L N 0.324 121.542 121.223 -0.009 0.000 2.202 63 L HA 0.120 4.460 4.340 0.000 0.000 0.205 63 L C 0.553 177.397 176.870 -0.043 0.000 1.083 63 L CA -0.002 54.834 54.840 -0.006 0.000 0.790 63 L CB -0.332 41.755 42.059 0.047 0.000 0.942 63 L HN 0.256 nan 8.230 nan 0.000 0.452 64 c N 1.282 119.903 118.600 0.035 0.000 2.514 64 c HA 0.317 4.887 4.570 0.000 0.000 0.392 64 c C -1.797 172.168 174.090 -0.208 0.000 1.294 64 c CA -1.379 54.940 56.329 -0.017 0.000 1.957 64 c CB -0.067 42.623 42.510 0.300 0.000 2.541 64 c HN 0.068 nan 8.230 nan 0.000 0.569 65 P HA 0.135 nan 4.420 nan 0.000 0.268 65 P C 0.861 177.988 177.300 -0.289 0.000 1.205 65 P CA 0.194 62.969 63.100 -0.542 0.000 0.771 65 P CB 0.396 31.447 31.700 -1.082 0.000 0.858 66 I N 1.473 121.940 120.570 -0.172 0.000 2.248 66 I HA -0.327 3.843 4.170 0.000 0.000 0.248 66 I C 2.111 178.197 176.117 -0.052 0.000 1.107 66 I CA 2.145 63.400 61.300 -0.076 0.000 1.373 66 I CB -0.577 37.387 38.000 -0.059 0.000 1.055 66 I HN 0.411 nan 8.210 nan 0.000 0.418 67 S N -0.340 115.324 115.700 -0.060 0.000 2.423 67 S HA -0.162 4.308 4.470 0.000 0.000 0.231 67 S C 1.609 176.212 174.600 0.006 0.000 1.014 67 S CA 0.469 58.668 58.200 -0.000 0.000 0.965 67 S CB -0.577 62.644 63.200 0.035 0.000 0.785 67 S HN 0.446 nan 8.310 nan 0.000 0.495 68 W N 1.871 122.924 121.300 -0.412 0.000 2.413 68 W HA 0.159 4.819 4.660 0.000 0.000 0.315 68 W C 2.607 178.541 176.519 -0.974 0.000 1.186 68 W CA -0.362 56.466 57.345 -0.863 0.000 1.326 68 W CB -1.377 27.476 29.460 -1.012 0.000 1.153 68 W HN 0.128 nan 8.180 nan 0.000 0.489 69 V N 0.179 119.929 119.914 -0.272 0.000 2.332 69 V HA -0.336 3.784 4.120 0.000 0.000 0.248 69 V C 2.479 178.623 176.094 0.084 0.000 1.055 69 V CA 2.349 64.656 62.300 0.013 0.000 1.038 69 V CB -1.530 30.467 31.823 0.290 0.000 0.651 69 V HN 0.266 nan 8.190 nan 0.000 0.450 70 S N -0.587 115.134 115.700 0.035 0.000 2.368 70 S HA -0.226 4.244 4.470 0.000 0.000 0.225 70 S C 2.073 176.705 174.600 0.053 0.000 1.030 70 S CA 2.358 60.593 58.200 0.059 0.000 0.999 70 S CB -0.408 62.812 63.200 0.032 0.000 0.844 70 S HN 0.693 nan 8.310 nan 0.000 0.459 71 T N 0.918 115.460 114.554 -0.020 0.000 2.777 71 T HA -0.067 4.283 4.350 0.000 0.000 0.266 71 T C 1.327 176.130 174.700 0.172 0.000 1.040 71 T CA 1.241 63.349 62.100 0.013 0.000 1.141 71 T CB -0.342 68.468 68.868 -0.097 0.000 0.868 71 T HN 0.525 nan 8.240 nan 0.000 0.444 72 W N 2.020 123.353 121.300 0.054 0.000 2.381 72 W HA 0.010 4.670 4.660 0.000 0.000 0.301 72 W C 1.996 178.532 176.519 0.027 0.000 1.205 72 W CA 0.198 57.590 57.345 0.078 0.000 1.285 72 W CB -1.179 28.160 29.460 -0.202 0.000 1.133 72 W HN 0.298 nan 8.180 nan 0.000 0.521 73 D N 0.154 120.718 120.400 0.273 0.000 2.097 73 D HA -0.164 4.476 4.640 0.000 0.000 0.195 73 D C 1.508 177.875 176.300 0.112 0.000 0.989 73 D CA 1.711 55.806 54.000 0.158 0.000 0.827 73 D CB -0.624 40.286 40.800 0.183 0.000 0.966 73 D HN 0.057 nan 8.370 nan 0.000 0.456 74 D N 0.112 120.587 120.400 0.126 0.000 2.149 74 D HA -0.093 4.547 4.640 0.000 0.000 0.198 74 D C 2.143 178.512 176.300 0.114 0.000 0.990 74 D CA 0.732 54.793 54.000 0.101 0.000 0.839 74 D CB -0.086 40.768 40.800 0.089 0.000 0.948 74 D HN 0.159 nan 8.370 nan 0.000 0.460 75 R N -0.041 120.562 120.500 0.172 0.000 2.090 75 R HA 0.126 4.466 4.340 0.000 0.000 0.228 75 R C 2.338 178.747 176.300 0.183 0.000 1.110 75 R CA 0.584 56.809 56.100 0.209 0.000 0.973 75 R CB 0.076 30.578 30.300 0.336 0.000 0.869 75 R HN 0.107 nan 8.270 nan 0.000 0.440 76 R N 0.165 120.725 120.500 0.100 0.000 2.096 76 R HA -0.051 4.289 4.340 0.000 0.000 0.235 76 R C 2.249 178.564 176.300 0.025 0.000 1.127 76 R CA 1.353 57.450 56.100 -0.004 0.000 0.968 76 R CB -0.270 29.892 30.300 -0.229 0.000 0.861 76 R HN 0.187 nan 8.270 nan 0.000 0.440 77 A N 0.958 123.800 122.820 0.036 0.000 1.930 77 A HA -0.188 4.132 4.320 0.000 0.000 0.217 77 A C 1.952 179.563 177.584 0.046 0.000 1.175 77 A CA 1.293 53.352 52.037 0.038 0.000 0.627 77 A CB -0.294 18.733 19.000 0.044 0.000 0.815 77 A HN 0.366 nan 8.150 nan 0.000 0.443 78 E N -1.228 119.009 120.200 0.062 0.000 2.371 78 E HA 0.155 4.505 4.350 0.000 0.000 0.194 78 E C 1.131 177.767 176.600 0.059 0.000 1.012 78 E CA 0.627 57.062 56.400 0.059 0.000 0.860 78 E CB -0.155 29.585 29.700 0.067 0.000 0.811 78 E HN 0.714 nan 8.360 nan 0.000 0.502 79 G N 0.882 109.726 108.800 0.073 0.000 2.141 79 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 79 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 79 G C 0.762 175.715 174.900 0.088 0.000 0.982 79 G CA 0.771 45.915 45.100 0.073 0.000 0.662 79 G HN 0.417 nan 8.290 nan 0.000 0.527 80 T N -2.438 112.185 114.554 0.115 0.000 3.129 80 T HA 0.515 4.865 4.350 0.000 0.000 0.267 80 T C 0.533 175.323 174.700 0.150 0.000 1.018 80 T CA -0.241 61.922 62.100 0.104 0.000 0.903 80 T CB 0.103 69.018 68.868 0.079 0.000 1.067 80 T HN 0.738 nan 8.240 nan 0.000 0.549 81 F N 5.191 125.164 119.950 0.039 0.000 2.502 81 F HA 0.331 4.858 4.527 0.000 0.000 0.371 81 F C -0.860 174.961 175.800 0.035 0.000 1.083 81 F CA -2.622 55.406 58.000 0.046 0.000 1.174 81 F CB 1.186 40.200 39.000 0.025 0.000 1.096 81 F HN -0.022 nan 8.300 nan 0.000 0.545 82 P HA 0.030 nan 4.420 nan 0.000 0.226 82 P C 0.547 177.638 177.300 -0.349 0.000 1.153 82 P CA 0.492 63.406 63.100 -0.310 0.000 0.777 82 P CB 0.007 31.548 31.700 -0.266 0.000 0.794 83 G N 0.607 108.941 108.800 -0.777 0.000 2.539 83 G HA2 0.197 4.157 3.960 0.000 0.000 0.258 83 G HA3 0.197 4.157 3.960 0.000 0.000 0.258 83 G C -0.700 174.173 174.900 -0.044 0.000 1.202 83 G CA -0.489 44.393 45.100 -0.364 0.000 0.851 83 G HN 0.035 nan 8.290 nan 0.000 0.556 84 K N 0.875 121.264 120.400 -0.018 0.000 2.284 84 K HA 0.432 4.752 4.320 0.000 0.000 0.287 84 K C -0.132 176.465 176.600 -0.006 0.000 1.081 84 K CA -0.052 56.237 56.287 0.003 0.000 0.910 84 K CB 0.338 32.825 32.500 -0.021 0.000 1.088 84 K HN 0.341 nan 8.250 nan 0.000 0.478 85 I N 0.000 120.579 120.570 0.014 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 85 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494