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 3n7r_1_A DATA FIRST_RESID 32 DATA SEQUENCE IQLGVTRNKI MTAQYEcYQK IMQDPXXXXX XVYcNRTWDG WLcWNDVAAG DATA SEQUENCE TESMQLcPDY FQDFDPSEKV TKIcDQDGNW FRHPASNRTW TNYTQcN 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 32 I HA 0.000 nan 4.170 nan 0.000 0.288 32 I C 0.000 176.118 176.117 0.001 0.000 1.063 32 I CA 0.000 61.301 61.300 0.002 0.000 1.566 32 I CB 0.000 nan 38.000 nan 0.000 1.214 33 Q N 1.508 121.311 119.800 0.005 0.000 2.378 33 Q HA 0.047 4.387 4.340 -0.000 0.000 0.205 33 Q C 2.077 178.082 176.000 0.008 0.000 0.954 33 Q CA 1.828 57.634 55.803 0.005 0.000 0.901 33 Q CB 0.163 28.906 28.738 0.009 0.000 0.981 33 Q HN 1.477 nan 8.270 nan 0.000 0.483 34 L N -0.721 120.511 121.223 0.014 0.000 2.201 34 L HA 0.041 4.381 4.340 -0.000 0.000 0.212 34 L C 2.410 179.285 176.870 0.008 0.000 1.105 34 L CA 2.136 56.989 54.840 0.022 0.000 0.775 34 L CB -1.856 40.219 42.059 0.026 0.000 0.913 34 L HN 0.406 nan 8.230 nan 0.000 0.440 35 G N -1.334 107.465 108.800 -0.001 0.000 2.430 35 G HA2 0.006 3.966 3.960 -0.000 0.000 0.216 35 G HA3 0.006 3.966 3.960 -0.000 0.000 0.216 35 G C 1.626 176.514 174.900 -0.020 0.000 1.146 35 G CA 1.143 46.237 45.100 -0.010 0.000 0.793 35 G HN 0.383 nan 8.290 nan 0.000 0.537 36 V N 1.142 121.044 119.914 -0.019 0.000 2.358 36 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 36 V C 3.145 179.213 176.094 -0.043 0.000 1.047 36 V CA 2.316 64.600 62.300 -0.027 0.000 1.035 36 V CB -0.799 31.012 31.823 -0.020 0.000 0.658 36 V HN 0.366 nan 8.190 nan 0.000 0.452 37 T N 0.188 114.713 114.554 -0.048 0.000 2.708 37 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 37 T C 2.370 176.989 174.700 -0.134 0.000 1.037 37 T CA 2.178 64.218 62.100 -0.099 0.000 1.146 37 T CB -0.473 68.362 68.868 -0.055 0.000 0.865 37 T HN 0.625 nan 8.240 nan 0.000 0.435 38 R N 1.441 121.898 120.500 -0.071 0.000 2.083 38 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 38 R C 2.401 178.656 176.300 -0.075 0.000 1.137 38 R CA 2.532 58.597 56.100 -0.059 0.000 0.951 38 R CB -2.255 28.033 30.300 -0.021 0.000 0.851 38 R HN 0.751 nan 8.270 nan 0.000 0.434 39 N N 0.459 119.121 118.700 -0.064 0.000 2.188 39 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 39 N C 2.479 177.952 175.510 -0.062 0.000 1.018 39 N CA 2.800 55.815 53.050 -0.059 0.000 0.858 39 N CB -0.743 37.715 38.487 -0.049 0.000 0.989 39 N HN 0.861 nan 8.380 nan 0.000 0.426 40 K N 0.785 121.144 120.400 -0.068 0.000 2.057 40 K HA 0.141 4.461 4.320 -0.000 0.000 0.207 40 K C 2.101 178.652 176.600 -0.082 0.000 1.049 40 K CA 1.373 57.649 56.287 -0.019 0.000 0.931 40 K CB -0.798 31.736 32.500 0.058 0.000 0.714 40 K HN 0.663 nan 8.250 nan 0.000 0.440 41 I N 0.306 120.679 120.570 -0.329 0.000 2.252 41 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 41 I C 2.671 178.763 176.117 -0.042 0.000 1.102 41 I CA 1.036 62.117 61.300 -0.366 0.000 1.385 41 I CB -0.225 37.519 38.000 -0.427 0.000 1.064 41 I HN 0.239 nan 8.210 nan 0.000 0.414 42 M N 0.426 119.995 119.600 -0.051 0.000 2.175 42 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 42 M C 2.644 178.915 176.300 -0.047 0.000 1.063 42 M CA 2.219 57.497 55.300 -0.036 0.000 1.119 42 M CB -1.602 30.975 32.600 -0.038 0.000 1.377 42 M HN 0.438 nan 8.290 nan 0.000 0.415 43 T N -1.010 113.522 114.554 -0.036 0.000 2.821 43 T HA 0.025 4.375 4.350 -0.000 0.000 0.267 43 T C 1.937 176.649 174.700 0.019 0.000 1.046 43 T CA 1.394 63.493 62.100 -0.002 0.000 1.139 43 T CB -0.410 68.455 68.868 -0.006 0.000 0.871 43 T HN 0.288 nan 8.240 nan 0.000 0.454 44 A N 1.253 124.083 122.820 0.018 0.000 1.902 44 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 44 A C 2.484 179.829 177.584 -0.397 0.000 1.181 44 A CA 1.807 53.860 52.037 0.027 0.000 0.623 44 A CB -0.996 18.217 19.000 0.354 0.000 0.818 44 A HN 0.702 nan 8.150 nan 0.000 0.443 45 Q N -1.812 117.515 119.800 -0.789 0.000 2.050 45 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 45 Q C 1.989 177.594 176.000 -0.659 0.000 0.980 45 Q CA 2.032 56.891 55.803 -1.573 0.000 0.840 45 Q CB -0.383 27.745 28.738 -1.016 0.000 0.898 45 Q HN 0.747 nan 8.270 nan 0.000 0.424 46 Y N 1.035 121.118 120.300 -0.362 0.000 2.128 46 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 46 Y C 2.331 178.151 175.900 -0.133 0.000 1.154 46 Y CA 2.917 60.922 58.100 -0.159 0.000 1.149 46 Y CB -0.624 37.770 38.460 -0.109 0.000 0.976 46 Y HN 0.351 nan 8.280 nan 0.000 0.505 47 E N -0.584 119.575 120.200 -0.069 0.000 2.153 47 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 47 E C 2.302 178.793 176.600 -0.183 0.000 0.988 47 E CA 1.257 57.590 56.400 -0.112 0.000 0.811 47 E CB -1.680 28.020 29.700 0.000 0.000 0.746 47 E HN 0.703 nan 8.360 nan 0.000 0.466 48 c N -0.715 117.724 118.600 -0.267 0.000 2.436 48 c HA -0.086 4.484 4.570 -0.000 0.000 0.277 48 c C 2.482 176.402 174.090 -0.282 0.000 1.241 48 c CA 1.292 57.456 56.329 -0.275 0.000 1.721 48 c CB -1.285 41.016 42.510 -0.348 0.000 2.043 48 c HN 0.751 nan 8.230 nan 0.000 0.472 49 Y N 0.343 120.501 120.300 -0.237 0.000 2.293 49 Y HA -0.163 4.387 4.550 0.000 0.000 0.291 49 Y C 2.872 178.653 175.900 -0.200 0.000 1.137 49 Y CA 1.436 59.425 58.100 -0.185 0.000 1.202 49 Y CB -0.315 38.021 38.460 -0.207 0.000 0.990 49 Y HN 0.367 nan 8.280 nan 0.000 0.537 50 Q N 0.597 120.288 119.800 -0.181 0.000 2.084 50 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 50 Q C 2.597 178.541 176.000 -0.094 0.000 0.978 50 Q CA 2.120 57.799 55.803 -0.206 0.000 0.844 50 Q CB -0.545 27.998 28.738 -0.325 0.000 0.898 50 Q HN 0.598 nan 8.270 nan 0.000 0.426 51 K N 0.936 121.289 120.400 -0.079 0.000 2.057 51 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 51 K C 2.022 178.624 176.600 0.003 0.000 1.050 51 K CA 1.215 57.482 56.287 -0.033 0.000 0.935 51 K CB -0.907 31.574 32.500 -0.031 0.000 0.715 51 K HN 0.233 nan 8.250 nan 0.000 0.439 52 I N 1.474 122.054 120.570 0.017 0.000 2.163 52 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 52 I C 2.943 179.105 176.117 0.076 0.000 1.085 52 I CA 2.150 63.492 61.300 0.069 0.000 1.347 52 I CB -0.316 37.751 38.000 0.112 0.000 1.044 52 I HN 0.562 nan 8.210 nan 0.000 0.408 53 M N 0.021 119.659 119.600 0.064 0.000 2.346 53 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 53 M C 0.620 176.939 176.300 0.031 0.000 1.064 53 M CA 1.446 56.775 55.300 0.048 0.000 1.083 53 M CB -0.560 32.054 32.600 0.024 0.000 1.399 53 M HN 0.155 nan 8.290 nan 0.000 0.435 54 Q N 2.909 122.723 119.800 0.024 0.000 2.288 54 Q HA 0.171 4.511 4.340 -0.000 0.000 0.254 54 Q C -0.788 175.229 176.000 0.029 0.000 0.932 54 Q CA -0.653 55.162 55.803 0.020 0.000 0.902 54 Q CB 0.772 29.517 28.738 0.011 0.000 1.203 54 Q HN 0.299 nan 8.270 nan 0.000 0.415 55 D N 4.356 124.771 120.400 0.025 0.000 2.493 55 D HA 0.043 4.683 4.640 -0.000 0.000 0.240 55 D C -1.664 174.653 176.300 0.028 0.000 1.142 55 D CA -0.525 53.492 54.000 0.028 0.000 0.872 55 D CB 0.224 41.038 40.800 0.022 0.000 1.173 55 D HN 0.359 nan 8.370 nan 0.000 0.467 64 Y N 0.857 121.109 120.300 -0.079 0.000 2.581 64 Y HA 0.701 5.251 4.550 -0.000 0.000 0.345 64 Y C 0.144 175.936 175.900 -0.179 0.000 1.036 64 Y CA -1.278 56.752 58.100 -0.115 0.000 1.042 64 Y CB 1.343 39.766 38.460 -0.062 0.000 1.289 64 Y HN 1.261 nan 8.280 nan 0.000 0.471 65 c N 2.842 121.242 118.600 -0.333 0.000 2.347 65 c HA 0.409 4.979 4.570 -0.000 0.000 0.353 65 c C 0.337 174.312 174.090 -0.192 0.000 1.273 65 c CA -0.917 55.083 56.329 -0.548 0.000 1.861 65 c CB -0.867 40.736 42.510 -1.511 0.000 2.420 65 c HN 0.911 nan 8.230 nan 0.000 0.542 66 N N 1.467 120.185 118.700 0.030 0.000 2.479 66 N HA 0.442 5.182 4.740 -0.000 0.000 0.257 66 N C 0.475 176.241 175.510 0.426 0.000 1.232 66 N CA 0.035 53.206 53.050 0.201 0.000 0.920 66 N CB 0.399 38.993 38.487 0.179 0.000 1.105 66 N HN 0.804 nan 8.380 nan 0.000 0.444 67 R N 0.343 121.040 120.500 0.329 0.000 2.583 67 R HA 0.278 4.618 4.340 -0.000 0.000 0.274 67 R C 0.418 176.912 176.300 0.323 0.000 0.998 67 R CA 0.245 56.552 56.100 0.346 0.000 1.081 67 R CB -0.382 30.046 30.300 0.215 0.000 0.940 67 R HN 0.622 nan 8.270 nan 0.000 0.413 68 T N 1.669 116.395 114.554 0.286 0.000 2.843 68 T HA 0.578 4.928 4.350 -0.000 0.000 0.302 68 T C -1.743 173.063 174.700 0.176 0.000 1.232 68 T CA -0.622 61.590 62.100 0.187 0.000 1.009 68 T CB 1.105 70.026 68.868 0.087 0.000 1.254 68 T HN 0.708 nan 8.240 nan 0.000 0.504 69 W N 4.986 126.227 121.300 -0.099 0.000 2.329 69 W HA 0.315 4.975 4.660 0.000 0.000 0.312 69 W C -0.039 176.479 176.519 -0.002 0.000 1.054 69 W CA -0.758 56.506 57.345 -0.135 0.000 1.245 69 W CB 1.209 30.399 29.460 -0.450 0.000 1.255 69 W HN 0.929 nan 8.180 nan 0.000 0.436 70 D N 2.937 123.060 120.400 -0.462 0.000 2.349 70 D HA 0.125 4.765 4.640 -0.000 0.000 0.215 70 D C 1.526 177.404 176.300 -0.702 0.000 1.016 70 D CA 0.959 54.698 54.000 -0.434 0.000 0.870 70 D CB 0.295 40.990 40.800 -0.176 0.000 0.917 70 D HN 0.702 nan 8.370 nan 0.000 0.524 71 G N -0.958 106.957 108.800 -1.476 0.000 2.278 71 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.210 71 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.210 71 G C 0.597 175.026 174.900 -0.785 0.000 1.000 71 G CA 0.099 44.595 45.100 -1.006 0.000 0.635 71 G HN 0.185 nan 8.290 nan 0.000 0.495 72 W N 0.109 120.871 121.300 -0.896 0.000 3.728 72 W HA 0.612 5.272 4.660 -0.000 0.000 0.210 72 W C 0.740 177.168 176.519 -0.152 0.000 1.105 72 W CA 0.145 57.325 57.345 -0.275 0.000 1.561 72 W CB 0.127 29.554 29.460 -0.055 0.000 0.718 72 W HN 0.117 nan 8.180 nan 0.000 0.847 73 L N 0.041 121.224 121.223 -0.066 0.000 2.371 73 L HA 0.449 4.789 4.340 -0.000 0.000 0.262 73 L C -0.522 176.292 176.870 -0.093 0.000 1.006 73 L CA -0.714 54.138 54.840 0.020 0.000 0.818 73 L CB 2.541 44.560 42.059 -0.066 0.000 1.354 73 L HN -0.370 nan 8.230 nan 0.000 0.415 74 c N 1.143 119.710 118.600 -0.054 0.000 2.401 74 c HA 0.612 5.182 4.570 -0.000 0.000 0.365 74 c C -1.037 172.757 174.090 -0.495 0.000 1.250 74 c CA -0.460 55.854 56.329 -0.026 0.000 2.131 74 c CB 0.006 42.556 42.510 0.067 0.000 2.445 74 c HN 0.671 nan 8.230 nan 0.000 0.550 75 W N 5.335 126.632 121.300 -0.004 0.000 2.739 75 W HA 0.423 5.083 4.660 -0.000 0.000 0.331 75 W C 0.060 176.649 176.519 0.117 0.000 1.049 75 W CA -0.551 56.785 57.345 -0.015 0.000 1.234 75 W CB 0.652 29.944 29.460 -0.280 0.000 1.404 75 W HN 0.604 nan 8.180 nan 0.000 0.477 76 N N 1.455 120.352 118.700 0.327 0.000 2.424 76 N HA 0.070 4.810 4.740 -0.000 0.000 0.257 76 N C -0.674 175.061 175.510 0.375 0.000 1.250 76 N CA -0.200 53.014 53.050 0.273 0.000 0.946 76 N CB 0.508 39.100 38.487 0.174 0.000 1.175 76 N HN 0.462 nan 8.380 nan 0.000 0.477 77 D N -0.298 120.254 120.400 0.254 0.000 2.455 77 D HA 0.198 4.838 4.640 -0.000 0.000 0.241 77 D C -0.484 175.908 176.300 0.154 0.000 1.138 77 D CA 0.563 54.682 54.000 0.199 0.000 0.877 77 D CB 0.636 41.505 40.800 0.115 0.000 1.187 77 D HN -0.001 nan 8.370 nan 0.000 0.451 78 V N 1.322 121.272 119.914 0.060 0.000 3.007 78 V HA 0.640 4.760 4.120 -0.000 0.000 0.311 78 V C -0.070 175.966 176.094 -0.097 0.000 1.120 78 V CA -1.288 61.019 62.300 0.011 0.000 0.980 78 V CB 2.002 33.879 31.823 0.089 0.000 1.033 78 V HN 0.682 nan 8.190 nan 0.000 0.429 79 A N 2.048 124.833 122.820 -0.059 0.000 2.462 79 A HA 0.666 4.986 4.320 -0.000 0.000 0.243 79 A C 0.771 178.285 177.584 -0.116 0.000 1.076 79 A CA 0.477 52.470 52.037 -0.073 0.000 0.773 79 A CB 0.114 19.092 19.000 -0.037 0.000 1.010 79 A HN 1.744 nan 8.150 nan 0.000 0.493 80 A N 1.429 124.178 122.820 -0.119 0.000 2.567 80 A HA 0.462 4.782 4.320 -0.000 0.000 0.240 80 A C 1.606 179.138 177.584 -0.086 0.000 1.053 80 A CA 0.860 52.821 52.037 -0.125 0.000 0.755 80 A CB -0.796 18.147 19.000 -0.096 0.000 0.978 80 A HN 2.788 nan 8.150 nan 0.000 0.507 81 G N 2.181 110.931 108.800 -0.084 0.000 2.143 81 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.249 81 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.249 81 G C 0.264 175.139 174.900 -0.042 0.000 0.981 81 G CA 0.507 45.577 45.100 -0.050 0.000 0.665 81 G HN 1.386 nan 8.290 nan 0.000 0.528 82 T N -0.536 113.986 114.554 -0.052 0.000 2.945 82 T HA 0.621 4.971 4.350 -0.000 0.000 0.286 82 T C -0.273 174.425 174.700 -0.003 0.000 1.025 82 T CA -0.331 61.756 62.100 -0.021 0.000 1.039 82 T CB 2.630 71.493 68.868 -0.008 0.000 1.068 82 T HN 0.363 nan 8.240 nan 0.000 0.497 83 E N 1.285 121.494 120.200 0.016 0.000 2.114 83 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 83 E C -0.711 175.933 176.600 0.073 0.000 0.896 83 E CA -0.522 55.892 56.400 0.023 0.000 0.750 83 E CB 0.694 30.385 29.700 -0.016 0.000 1.121 83 E HN 0.529 nan 8.360 nan 0.000 0.413 84 S N 2.566 118.348 115.700 0.137 0.000 2.632 84 S HA 0.729 5.199 4.470 -0.000 0.000 0.267 84 S C 0.200 174.960 174.600 0.267 0.000 1.276 84 S CA -0.170 58.185 58.200 0.258 0.000 0.998 84 S CB 1.428 64.922 63.200 0.491 0.000 0.953 84 S HN 0.665 nan 8.310 nan 0.000 0.547 85 M N 1.233 121.029 119.600 0.327 0.000 2.470 85 M HA 0.738 5.218 4.480 -0.000 0.000 0.285 85 M C -1.135 175.266 176.300 0.168 0.000 1.213 85 M CA -0.775 54.672 55.300 0.244 0.000 0.901 85 M CB 1.348 34.012 32.600 0.107 0.000 1.718 85 M HN 0.770 nan 8.290 nan 0.000 0.469 86 Q N 0.465 120.322 119.800 0.094 0.000 2.590 86 Q HA 0.901 5.241 4.340 -0.000 0.000 0.295 86 Q C -0.662 175.321 176.000 -0.029 0.000 0.973 86 Q CA -0.814 54.957 55.803 -0.053 0.000 0.768 86 Q CB 2.151 30.730 28.738 -0.265 0.000 1.479 86 Q HN 1.665 nan 8.270 nan 0.000 0.419 87 L N -0.064 121.127 121.223 -0.055 0.000 2.418 87 L HA 0.425 4.765 4.340 -0.000 0.000 0.265 87 L C 0.381 177.229 176.870 -0.037 0.000 1.143 87 L CA -0.691 54.123 54.840 -0.043 0.000 0.809 87 L CB 0.104 42.132 42.059 -0.051 0.000 1.124 87 L HN 0.847 nan 8.230 nan 0.000 0.456 88 c N 3.310 121.896 118.600 -0.023 0.000 2.642 88 c HA 0.412 4.982 4.570 -0.000 0.000 0.420 88 c C -1.374 172.691 174.090 -0.043 0.000 1.349 88 c CA -0.573 55.764 56.329 0.013 0.000 1.821 88 c CB -0.360 42.117 42.510 -0.055 0.000 2.637 88 c HN 0.910 nan 8.230 nan 0.000 0.605 89 P HA 0.225 nan 4.420 nan 0.000 0.274 89 P C -0.040 176.991 177.300 -0.448 0.000 1.231 89 P CA 0.371 63.165 63.100 -0.510 0.000 0.790 89 P CB 0.546 31.558 31.700 -1.146 0.000 0.951 90 D N 0.326 120.422 120.400 -0.507 0.000 2.370 90 D HA 0.007 4.647 4.640 -0.000 0.000 0.230 90 D C 0.941 177.014 176.300 -0.378 0.000 1.143 90 D CA -0.104 53.713 54.000 -0.305 0.000 0.834 90 D CB -0.972 39.719 40.800 -0.180 0.000 0.944 90 D HN 0.264 nan 8.370 nan 0.000 0.504 91 Y N 0.057 119.985 120.300 -0.620 0.000 2.181 91 Y HA 0.121 4.671 4.550 0.000 0.000 0.288 91 Y C 0.511 175.835 175.900 -0.959 0.000 1.146 91 Y CA 0.152 57.674 58.100 -0.963 0.000 1.164 91 Y CB -0.546 36.925 38.460 -1.648 0.000 0.982 91 Y HN 0.317 nan 8.280 nan 0.000 0.515 92 F N 0.179 119.916 119.950 -0.355 0.000 2.492 92 F HA 0.334 4.861 4.527 -0.000 0.000 0.327 92 F C 1.149 176.859 175.800 -0.151 0.000 1.079 92 F CA -1.665 56.136 58.000 -0.332 0.000 0.967 92 F CB 1.026 39.657 39.000 -0.615 0.000 1.169 92 F HN -0.218 nan 8.300 nan 0.000 0.472 93 Q N 1.025 120.888 119.800 0.104 0.000 2.226 93 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 93 Q C 0.533 176.606 176.000 0.121 0.000 0.975 93 Q CA 1.576 57.427 55.803 0.081 0.000 0.866 93 Q CB -0.499 28.273 28.738 0.057 0.000 0.915 93 Q HN 0.763 nan 8.270 nan 0.000 0.440 94 D N -0.818 119.687 120.400 0.175 0.000 2.319 94 D HA 0.041 4.681 4.640 -0.000 0.000 0.230 94 D C -0.307 176.236 176.300 0.404 0.000 1.094 94 D CA -0.173 53.959 54.000 0.220 0.000 0.856 94 D CB -0.181 40.722 40.800 0.171 0.000 0.915 94 D HN -0.026 nan 8.370 nan 0.000 0.517 95 F N 1.627 121.611 119.950 0.056 0.000 2.422 95 F HA 0.375 4.902 4.527 0.000 0.000 0.333 95 F C 0.663 176.459 175.800 -0.006 0.000 1.095 95 F CA -1.731 56.285 58.000 0.027 0.000 1.038 95 F CB 1.369 40.373 39.000 0.007 0.000 1.156 95 F HN -0.076 nan 8.300 nan 0.000 0.483 96 D N 4.580 125.009 120.400 0.049 0.000 2.443 96 D HA 0.321 4.961 4.640 -0.000 0.000 0.221 96 D C -1.890 174.402 176.300 -0.014 0.000 1.097 96 D CA -1.594 52.411 54.000 0.009 0.000 0.865 96 D CB 0.775 nan 40.800 nan 0.000 1.034 96 D HN 0.315 nan 8.370 nan 0.000 0.511 97 P HA -0.158 nan 4.420 nan 0.000 0.228 97 P C 1.452 178.732 177.300 -0.032 0.000 1.151 97 P CA 1.356 64.440 63.100 -0.026 0.000 0.770 97 P CB 0.205 31.885 31.700 -0.034 0.000 0.786 98 S N -2.311 113.373 115.700 -0.026 0.000 2.501 98 S HA 0.034 4.504 4.470 -0.000 0.000 0.220 98 S C 0.918 175.501 174.600 -0.029 0.000 0.997 98 S CA -0.097 58.088 58.200 -0.025 0.000 0.919 98 S CB -0.504 62.685 63.200 -0.018 0.000 0.778 98 S HN 0.016 nan 8.310 nan 0.000 0.523 99 E N 2.211 122.387 120.200 -0.039 0.000 2.374 99 E HA 0.551 4.901 4.350 -0.000 0.000 0.260 99 E C -0.061 176.513 176.600 -0.043 0.000 1.101 99 E CA 0.129 56.501 56.400 -0.048 0.000 0.907 99 E CB 0.603 30.257 29.700 -0.076 0.000 1.014 99 E HN 0.459 nan 8.360 nan 0.000 0.427 100 K N 1.391 121.769 120.400 -0.037 0.000 2.123 100 K HA 0.611 4.931 4.320 -0.000 0.000 0.259 100 K C -0.814 175.765 176.600 -0.034 0.000 0.960 100 K CA -0.595 55.677 56.287 -0.024 0.000 0.872 100 K CB 1.409 33.901 32.500 -0.012 0.000 1.079 100 K HN 0.345 nan 8.250 nan 0.000 0.440 101 V N 2.004 121.908 119.914 -0.016 0.000 2.513 101 V HA 0.717 4.837 4.120 -0.000 0.000 0.299 101 V C 0.388 176.479 176.094 -0.003 0.000 1.035 101 V CA -0.305 61.954 62.300 -0.070 0.000 0.889 101 V CB 1.753 33.538 31.823 -0.062 0.000 0.988 101 V HN 1.110 nan 8.190 nan 0.000 0.440 102 T N 1.353 115.819 114.554 -0.146 0.000 2.907 102 T HA 0.742 5.092 4.350 -0.000 0.000 0.292 102 T C -0.939 173.520 174.700 -0.402 0.000 1.043 102 T CA -0.878 61.133 62.100 -0.149 0.000 1.003 102 T CB 2.198 71.005 68.868 -0.102 0.000 1.084 102 T HN 0.669 nan 8.240 nan 0.000 0.483 103 K N 1.432 121.540 120.400 -0.486 0.000 2.535 103 K HA 0.664 4.984 4.320 -0.000 0.000 0.250 103 K C -1.072 175.433 176.600 -0.159 0.000 0.948 103 K CA -0.777 55.135 56.287 -0.626 0.000 0.796 103 K CB 1.642 33.176 32.500 -1.610 0.000 1.216 103 K HN 0.896 nan 8.250 nan 0.000 0.432 104 I N 2.680 123.244 120.570 -0.011 0.000 2.365 104 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 104 I C -0.098 176.176 176.117 0.260 0.000 1.004 104 I CA -0.803 60.546 61.300 0.082 0.000 1.311 104 I CB 0.632 38.566 38.000 -0.111 0.000 1.401 104 I HN 0.846 nan 8.210 nan 0.000 0.491 105 c N 6.157 124.777 118.600 0.033 0.000 2.273 105 c HA 0.644 5.214 4.570 -0.000 0.000 0.328 105 c C 0.119 174.142 174.090 -0.112 0.000 1.275 105 c CA -0.764 55.413 56.329 -0.254 0.000 1.704 105 c CB -0.740 41.416 42.510 -0.591 0.000 2.326 105 c HN 0.919 nan 8.230 nan 0.000 0.517 106 D N 3.434 123.798 120.400 -0.060 0.000 2.361 106 D HA 0.249 4.889 4.640 -0.000 0.000 0.239 106 D C 1.352 177.618 176.300 -0.056 0.000 1.200 106 D CA 0.660 54.655 54.000 -0.009 0.000 0.915 106 D CB 0.797 41.611 40.800 0.024 0.000 1.170 106 D HN 0.831 nan 8.370 nan 0.000 0.444 107 Q N 1.203 120.986 119.800 -0.027 0.000 2.181 107 Q HA -0.190 4.150 4.340 -0.000 0.000 0.205 107 Q C 1.152 177.126 176.000 -0.044 0.000 0.980 107 Q CA 2.118 57.901 55.803 -0.034 0.000 0.862 107 Q CB -0.767 27.961 28.738 -0.018 0.000 0.905 107 Q HN 0.683 nan 8.270 nan 0.000 0.429 108 D N -2.322 118.053 120.400 -0.042 0.000 2.340 108 D HA 0.268 4.908 4.640 -0.000 0.000 0.220 108 D C 1.080 177.339 176.300 -0.068 0.000 1.039 108 D CA 0.655 54.628 54.000 -0.044 0.000 0.866 108 D CB -0.488 40.294 40.800 -0.030 0.000 0.913 108 D HN 0.914 nan 8.370 nan 0.000 0.523 109 G N 0.385 109.119 108.800 -0.109 0.000 2.198 109 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 109 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 109 G C -0.407 174.378 174.900 -0.192 0.000 1.042 109 G CA -0.244 44.756 45.100 -0.167 0.000 0.791 109 G HN 0.407 nan 8.290 nan 0.000 0.502 110 N N -0.581 118.021 118.700 -0.163 0.000 2.314 110 N HA 0.434 5.174 4.740 -0.000 0.000 0.294 110 N C 0.007 175.468 175.510 -0.083 0.000 1.029 110 N CA -0.599 52.390 53.050 -0.101 0.000 0.845 110 N CB 0.934 39.409 38.487 -0.019 0.000 1.321 110 N HN 0.293 nan 8.380 nan 0.000 0.481 111 W N 1.606 122.922 121.300 0.027 0.000 2.231 111 W HA 0.087 4.747 4.660 -0.000 0.000 0.341 111 W C 1.038 177.601 176.519 0.074 0.000 1.298 111 W CA -0.400 56.965 57.345 0.033 0.000 1.266 111 W CB 0.221 29.679 29.460 -0.003 0.000 1.172 111 W HN 0.379 nan 8.180 nan 0.000 0.568 112 F N 4.436 124.541 119.950 0.259 0.000 2.623 112 F HA 0.072 4.599 4.527 -0.000 0.000 0.383 112 F C 0.577 176.485 175.800 0.179 0.000 1.077 112 F CA 0.213 58.312 58.000 0.164 0.000 1.268 112 F CB 0.345 39.437 39.000 0.153 0.000 1.053 112 F HN 0.240 nan 8.300 nan 0.000 0.571 113 R N 4.760 124.877 120.500 -0.639 0.000 2.445 113 R HA 0.162 4.502 4.340 -0.000 0.000 0.308 113 R C -0.650 175.105 176.300 -0.909 0.000 0.961 113 R CA -1.049 54.766 56.100 -0.476 0.000 0.862 113 R CB 1.051 31.206 30.300 -0.241 0.000 1.144 113 R HN 0.640 nan 8.270 nan 0.000 0.447 114 H N 5.539 124.311 119.070 -0.496 0.000 3.004 114 H HA 0.018 4.574 4.556 -0.000 0.000 0.316 114 H C -1.475 173.647 175.328 -0.343 0.000 1.014 114 H CA -1.238 54.544 56.048 -0.443 0.000 1.454 114 H CB 1.345 30.836 29.762 -0.451 0.000 1.472 114 H HN 0.413 nan 8.280 nan 0.000 0.571 115 P HA -0.125 nan 4.420 nan 0.000 0.218 115 P C 1.029 178.323 177.300 -0.009 0.000 1.149 115 P CA 1.481 64.483 63.100 -0.163 0.000 0.817 115 P CB 0.164 31.758 31.700 -0.177 0.000 0.785 116 A N 0.507 123.440 122.820 0.188 0.000 1.929 116 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 116 A C 2.330 179.925 177.584 0.018 0.000 1.176 116 A CA 2.126 54.229 52.037 0.110 0.000 0.628 116 A CB -1.011 18.056 19.000 0.111 0.000 0.816 116 A HN 0.405 nan 8.150 nan 0.000 0.444 117 S N -2.622 113.082 115.700 0.007 0.000 2.527 117 S HA 0.133 4.603 4.470 -0.000 0.000 0.227 117 S C 0.770 175.354 174.600 -0.027 0.000 1.059 117 S CA 0.770 58.940 58.200 -0.050 0.000 0.919 117 S CB -0.041 63.092 63.200 -0.112 0.000 0.805 117 S HN 0.543 nan 8.310 nan 0.000 0.500 118 N N 1.074 119.758 118.700 -0.025 0.000 2.869 118 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 118 N C -0.284 175.216 175.510 -0.018 0.000 1.104 118 N CA 0.659 53.684 53.050 -0.042 0.000 0.760 118 N CB -1.327 37.140 38.487 -0.034 0.000 1.108 118 N HN 0.697 nan 8.380 nan 0.000 0.555 119 R N 0.194 120.702 120.500 0.013 0.000 2.460 119 R HA 0.433 4.773 4.340 -0.000 0.000 0.303 119 R C -0.585 175.779 176.300 0.107 0.000 0.968 119 R CA -0.223 55.911 56.100 0.057 0.000 0.889 119 R CB 0.701 31.049 30.300 0.080 0.000 1.123 119 R HN 0.127 nan 8.270 nan 0.000 0.455 120 T N 4.033 118.642 114.554 0.091 0.000 2.831 120 T HA -0.047 4.303 4.350 -0.000 0.000 0.291 120 T C -0.907 173.918 174.700 0.208 0.000 0.981 120 T CA 0.599 62.771 62.100 0.119 0.000 1.174 120 T CB 0.038 68.952 68.868 0.076 0.000 0.929 120 T HN 0.476 nan 8.240 nan 0.000 0.532 121 W N 3.090 124.432 121.300 0.070 0.000 2.683 121 W HA 0.444 5.104 4.660 -0.000 0.000 0.329 121 W C -0.577 175.995 176.519 0.087 0.000 1.037 121 W CA -0.550 56.869 57.345 0.125 0.000 1.232 121 W CB 1.389 31.012 29.460 0.273 0.000 1.390 121 W HN 0.472 nan 8.180 nan 0.000 0.465 122 T N 4.956 119.162 114.554 -0.581 0.000 2.867 122 T HA 0.134 4.484 4.350 -0.000 0.000 0.282 122 T C -0.347 173.531 174.700 -1.370 0.000 1.000 122 T CA -0.592 61.029 62.100 -0.798 0.000 1.042 122 T CB 0.840 69.326 68.868 -0.636 0.000 0.973 122 T HN 0.307 nan 8.240 nan 0.000 0.465 123 N N 2.009 120.062 118.700 -1.078 0.000 2.482 123 N HA 0.109 4.849 4.740 -0.000 0.000 0.242 123 N C -0.661 174.499 175.510 -0.582 0.000 1.100 123 N CA 0.007 52.518 53.050 -0.898 0.000 0.946 123 N CB -0.030 38.242 38.487 -0.358 0.000 1.227 123 N HN 0.615 nan 8.380 nan 0.000 0.508 124 Y N 0.429 120.556 120.300 -0.287 0.000 2.607 124 Y HA 0.024 4.574 4.550 -0.000 0.000 0.266 124 Y C 2.195 178.073 175.900 -0.036 0.000 1.178 124 Y CA -0.119 57.949 58.100 -0.052 0.000 1.226 124 Y CB 0.404 38.973 38.460 0.183 0.000 1.144 124 Y HN 0.471 nan 8.280 nan 0.000 0.528 125 T N -2.711 111.906 114.554 0.106 0.000 2.759 125 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 125 T C 1.650 176.369 174.700 0.032 0.000 1.042 125 T CA 1.294 63.468 62.100 0.123 0.000 1.140 125 T CB 0.012 68.991 68.868 0.185 0.000 0.864 125 T HN 0.168 nan 8.240 nan 0.000 0.455 126 Q N 0.268 120.060 119.800 -0.015 0.000 2.297 126 Q HA 0.102 4.442 4.340 -0.000 0.000 0.204 126 Q C 2.680 178.600 176.000 -0.133 0.000 0.962 126 Q CA 0.752 56.523 55.803 -0.053 0.000 0.879 126 Q CB -1.180 27.532 28.738 -0.043 0.000 0.947 126 Q HN 0.691 nan 8.270 nan 0.000 0.462 127 c N 0.683 119.129 118.600 -0.256 0.000 2.413 127 c HA -0.068 4.502 4.570 -0.000 0.000 0.277 127 c C 1.533 175.298 174.090 -0.541 0.000 1.265 127 c CA 0.295 56.276 56.329 -0.579 0.000 1.752 127 c CB -1.123 40.647 42.510 -1.234 0.000 1.998 127 c HN 0.521 nan 8.230 nan 0.000 0.489 128 N N 0.000 118.507 118.700 -0.322 0.000 1.763 128 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 128 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 128 N CB 0.000 38.516 38.487 0.048 0.000 1.341 128 N HN 0.000 nan 8.380 nan 0.000 0.667