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 2iyg_1_B DATA FIRST_RESID 14 DATA SEQUENCE SDLVSCSYRS LAAPDLTLRD LLDIVETSQA HNARAQLTGA LFYSQGVFFQ DATA SEQUENCE WLEGRPAAVA EVMTHIQRDR RHSNVEILAE EPIAKRRFAG WHMQLSCSEA DATA SEQUENCE DMRSLGLA 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.617 174.600 0.028 0.000 1.055 14 S CA 0.000 58.217 58.200 0.029 0.000 1.107 14 S CB 0.000 63.214 63.200 0.023 0.000 0.593 15 D N 1.118 121.538 120.400 0.033 0.000 2.881 15 D HA 0.300 4.938 4.640 -0.003 0.000 0.325 15 D C -1.201 175.122 176.300 0.038 0.000 1.621 15 D CA -0.113 53.905 54.000 0.031 0.000 0.785 15 D CB 0.949 41.765 40.800 0.027 0.000 1.233 15 D HN 0.243 nan 8.370 nan 0.000 0.447 16 L N 0.965 122.215 121.223 0.046 0.000 2.325 16 L HA 0.559 4.897 4.340 -0.003 0.000 0.278 16 L C -0.084 176.812 176.870 0.044 0.000 1.023 16 L CA -0.981 53.892 54.840 0.056 0.000 0.811 16 L CB 1.837 43.945 42.059 0.081 0.000 1.249 16 L HN -0.237 nan 8.230 nan 0.000 0.431 17 V N 1.807 121.739 119.914 0.030 0.000 2.962 17 V HA 0.785 4.904 4.120 -0.003 0.000 0.313 17 V C -0.584 175.475 176.094 -0.058 0.000 1.099 17 V CA -0.410 61.885 62.300 -0.008 0.000 0.971 17 V CB 2.700 34.514 31.823 -0.014 0.000 1.028 17 V HN 0.940 nan 8.190 nan 0.000 0.430 18 S N 3.974 119.574 115.700 -0.167 0.000 2.503 18 S HA 0.640 5.108 4.470 -0.003 0.000 0.301 18 S C -0.751 173.615 174.600 -0.390 0.000 1.087 18 S CA -0.644 57.295 58.200 -0.435 0.000 1.042 18 S CB 1.431 64.021 63.200 -1.017 0.000 1.043 18 S HN 0.981 nan 8.310 nan 0.000 0.489 19 C N 2.551 121.628 119.300 -0.373 0.000 2.379 19 C HA 0.833 5.291 4.460 -0.003 0.000 0.323 19 C C -0.156 174.719 174.990 -0.190 0.000 1.262 19 C CA -0.048 58.853 59.018 -0.195 0.000 1.581 19 C CB 0.577 28.288 27.740 -0.049 0.000 2.221 19 C HN 0.957 nan 8.230 nan 0.000 0.497 20 S N 3.801 119.462 115.700 -0.066 0.000 2.532 20 S HA 0.834 5.302 4.470 -0.003 0.000 0.299 20 S C -1.373 173.343 174.600 0.193 0.000 1.105 20 S CA -0.361 57.865 58.200 0.043 0.000 1.018 20 S CB 1.236 64.487 63.200 0.084 0.000 1.021 20 S HN 0.823 nan 8.310 nan 0.000 0.483 21 Y N 0.599 120.978 120.300 0.131 0.000 2.625 21 Y HA 0.731 5.280 4.550 -0.002 0.000 0.338 21 Y C -0.894 175.096 175.900 0.151 0.000 1.123 21 Y CA -1.332 56.833 58.100 0.109 0.000 1.046 21 Y CB 1.042 39.524 38.460 0.036 0.000 1.299 21 Y HN 0.528 nan 8.280 nan 0.000 0.464 22 R N 2.132 122.717 120.500 0.141 0.000 2.562 22 R HA 0.763 5.101 4.340 -0.003 0.000 0.298 22 R C -1.364 174.985 176.300 0.081 0.000 0.961 22 R CA -0.255 55.748 56.100 -0.161 0.000 0.881 22 R CB 1.931 31.982 30.300 -0.414 0.000 1.159 22 R HN 1.104 nan 8.270 nan 0.000 0.450 23 S N 3.802 119.566 115.700 0.106 0.000 2.667 23 S HA 0.583 5.051 4.470 -0.003 0.000 0.292 23 S C -0.615 174.058 174.600 0.120 0.000 1.126 23 S CA -0.959 57.322 58.200 0.135 0.000 0.881 23 S CB 1.633 64.944 63.200 0.184 0.000 1.132 23 S HN 0.486 nan 8.310 nan 0.000 0.492 24 L N 1.738 123.024 121.223 0.106 0.000 2.287 24 L HA 0.687 5.026 4.340 -0.003 0.000 0.287 24 L C 0.617 177.612 176.870 0.208 0.000 1.022 24 L CA -0.954 53.938 54.840 0.088 0.000 0.814 24 L CB 1.363 43.438 42.059 0.027 0.000 1.217 24 L HN 0.975 nan 8.230 nan 0.000 0.420 25 A N 2.844 125.770 122.820 0.177 0.000 2.483 25 A HA 0.528 4.846 4.320 -0.003 0.000 0.238 25 A C 0.713 178.403 177.584 0.176 0.000 1.070 25 A CA -0.042 52.149 52.037 0.257 0.000 0.770 25 A CB 0.333 19.369 19.000 0.060 0.000 1.008 25 A HN 0.852 nan 8.150 nan 0.000 0.497 26 A N 3.543 126.477 122.820 0.190 0.000 2.587 26 A HA 0.365 4.683 4.320 -0.003 0.000 0.235 26 A C -1.090 176.537 177.584 0.071 0.000 1.044 26 A CA -0.275 51.828 52.037 0.111 0.000 0.754 26 A CB -0.481 18.575 19.000 0.094 0.000 0.968 26 A HN 0.647 nan 8.150 nan 0.000 0.509 27 P HA -0.151 nan 4.420 nan 0.000 0.218 27 P C 0.470 177.784 177.300 0.024 0.000 1.148 27 P CA 1.714 64.833 63.100 0.031 0.000 0.822 27 P CB 0.025 31.739 31.700 0.023 0.000 0.784 28 D N -1.369 119.045 120.400 0.023 0.000 2.370 28 D HA 0.024 4.662 4.640 -0.003 0.000 0.230 28 D C 0.372 176.677 176.300 0.008 0.000 1.143 28 D CA -0.454 53.554 54.000 0.013 0.000 0.834 28 D CB -1.015 39.792 40.800 0.011 0.000 0.944 28 D HN 0.074 nan 8.370 nan 0.000 0.504 29 L N 1.830 123.060 121.223 0.011 0.000 2.490 29 L HA 0.212 4.551 4.340 -0.003 0.000 0.274 29 L C 0.572 177.416 176.870 -0.045 0.000 1.201 29 L CA 0.493 55.327 54.840 -0.011 0.000 0.869 29 L CB 0.691 42.741 42.059 -0.015 0.000 1.123 29 L HN 0.228 nan 8.230 nan 0.000 0.484 30 T N 1.556 116.078 114.554 -0.052 0.000 2.938 30 T HA 0.306 4.655 4.350 -0.003 0.000 0.285 30 T C 0.715 175.361 174.700 -0.090 0.000 1.028 30 T CA -0.750 61.315 62.100 -0.059 0.000 1.005 30 T CB 1.024 69.871 68.868 -0.035 0.000 1.157 30 T HN 0.530 nan 8.240 nan 0.000 0.550 31 L N 0.443 121.620 121.223 -0.076 0.000 2.093 31 L HA 0.174 4.512 4.340 -0.003 0.000 0.208 31 L C 2.643 179.478 176.870 -0.057 0.000 1.085 31 L CA 1.653 56.445 54.840 -0.080 0.000 0.755 31 L CB -1.213 40.816 42.059 -0.051 0.000 0.904 31 L HN 0.801 nan 8.230 nan 0.000 0.435 32 R N 0.348 120.823 120.500 -0.041 0.000 2.083 32 R HA -0.169 4.169 4.340 -0.003 0.000 0.237 32 R C 1.882 178.162 176.300 -0.034 0.000 1.137 32 R CA 2.007 58.089 56.100 -0.030 0.000 0.951 32 R CB -1.096 29.190 30.300 -0.022 0.000 0.851 32 R HN 0.408 nan 8.270 nan 0.000 0.434 33 D N 0.373 120.750 120.400 -0.039 0.000 2.123 33 D HA -0.193 4.446 4.640 -0.003 0.000 0.196 33 D C 1.924 178.199 176.300 -0.041 0.000 0.992 33 D CA 1.271 55.248 54.000 -0.038 0.000 0.833 33 D CB -0.266 40.516 40.800 -0.030 0.000 0.954 33 D HN 0.226 nan 8.370 nan 0.000 0.455 34 L N 0.467 121.655 121.223 -0.058 0.000 2.017 34 L HA -0.152 4.187 4.340 -0.003 0.000 0.208 34 L C 2.462 179.315 176.870 -0.028 0.000 1.073 34 L CA 0.928 55.738 54.840 -0.050 0.000 0.745 34 L CB -0.279 41.698 42.059 -0.135 0.000 0.894 34 L HN 0.076 nan 8.230 nan 0.000 0.432 35 L N -0.533 120.673 121.223 -0.028 0.000 2.042 35 L HA -0.275 4.064 4.340 -0.003 0.000 0.210 35 L C 2.296 179.161 176.870 -0.009 0.000 1.076 35 L CA 1.338 56.172 54.840 -0.010 0.000 0.749 35 L CB -0.763 41.290 42.059 -0.009 0.000 0.893 35 L HN 0.300 nan 8.230 nan 0.000 0.432 36 D N 0.428 120.816 120.400 -0.021 0.000 2.084 36 D HA -0.169 4.470 4.640 -0.003 0.000 0.194 36 D C 2.286 178.565 176.300 -0.034 0.000 0.990 36 D CA 1.297 55.282 54.000 -0.025 0.000 0.826 36 D CB -0.246 40.535 40.800 -0.032 0.000 0.971 36 D HN 0.262 nan 8.370 nan 0.000 0.453 37 I N 0.628 121.167 120.570 -0.053 0.000 2.113 37 I HA -0.304 3.865 4.170 -0.003 0.000 0.242 37 I C 2.486 178.580 176.117 -0.039 0.000 1.057 37 I CA 0.977 62.230 61.300 -0.079 0.000 1.314 37 I CB -0.317 37.604 38.000 -0.132 0.000 1.022 37 I HN -0.082 nan 8.210 nan 0.000 0.408 38 V N 0.385 120.293 119.914 -0.009 0.000 2.358 38 V HA -0.274 3.845 4.120 -0.003 0.000 0.246 38 V C 2.482 178.599 176.094 0.039 0.000 1.047 38 V CA 2.122 64.437 62.300 0.026 0.000 1.035 38 V CB -0.614 31.236 31.823 0.045 0.000 0.658 38 V HN 0.501 nan 8.190 nan 0.000 0.452 39 E N -0.041 120.174 120.200 0.025 0.000 2.110 39 E HA -0.212 4.136 4.350 -0.003 0.000 0.193 39 E C 2.172 178.785 176.600 0.021 0.000 0.988 39 E CA 1.784 58.201 56.400 0.027 0.000 0.804 39 E CB -0.087 29.622 29.700 0.016 0.000 0.745 39 E HN 0.609 nan 8.360 nan 0.000 0.458 40 T N 0.158 114.714 114.554 0.004 0.000 2.746 40 T HA -0.112 4.236 4.350 -0.003 0.000 0.267 40 T C 2.051 176.766 174.700 0.025 0.000 1.039 40 T CA 1.427 63.525 62.100 -0.003 0.000 1.142 40 T CB -0.190 68.656 68.868 -0.037 0.000 0.866 40 T HN 0.108 nan 8.240 nan 0.000 0.444 41 S N 1.332 117.051 115.700 0.032 0.000 2.368 41 S HA -0.117 4.352 4.470 -0.003 0.000 0.224 41 S C 2.274 176.938 174.600 0.107 0.000 1.029 41 S CA 0.721 58.965 58.200 0.073 0.000 0.988 41 S CB -0.315 62.923 63.200 0.064 0.000 0.838 41 S HN 0.447 nan 8.310 nan 0.000 0.462 42 Q N 1.427 121.288 119.800 0.102 0.000 2.077 42 Q HA -0.130 4.209 4.340 -0.003 0.000 0.206 42 Q C 2.516 178.537 176.000 0.034 0.000 0.989 42 Q CA 1.780 57.655 55.803 0.120 0.000 0.853 42 Q CB -0.817 27.989 28.738 0.113 0.000 0.907 42 Q HN 0.605 nan 8.270 nan 0.000 0.418 43 A N 0.864 123.699 122.820 0.025 0.000 1.854 43 A HA -0.199 4.119 4.320 -0.003 0.000 0.214 43 A C 2.085 179.655 177.584 -0.025 0.000 1.192 43 A CA 1.594 53.624 52.037 -0.011 0.000 0.611 43 A CB -0.901 18.103 19.000 0.007 0.000 0.832 43 A HN 0.489 nan 8.150 nan 0.000 0.442 44 H N 0.234 119.271 119.070 -0.056 0.000 2.326 44 H HA -0.102 4.453 4.556 -0.003 0.000 0.301 44 H C 1.786 177.081 175.328 -0.055 0.000 1.081 44 H CA 1.852 57.865 56.048 -0.058 0.000 1.334 44 H CB -0.129 29.598 29.762 -0.058 0.000 1.385 44 H HN 0.385 nan 8.280 nan 0.000 0.504 45 N N 1.025 119.740 118.700 0.024 0.000 2.104 45 N HA -0.127 4.611 4.740 -0.003 0.000 0.190 45 N C 2.142 177.543 175.510 -0.181 0.000 1.024 45 N CA 1.474 54.528 53.050 0.006 0.000 0.853 45 N CB -0.778 37.809 38.487 0.167 0.000 1.008 45 N HN 0.439 nan 8.380 nan 0.000 0.424 46 A N 1.245 123.792 122.820 -0.455 0.000 1.892 46 A HA -0.157 4.161 4.320 -0.003 0.000 0.218 46 A C 2.258 179.625 177.584 -0.361 0.000 1.188 46 A CA 1.506 53.049 52.037 -0.824 0.000 0.631 46 A CB -0.489 18.034 19.000 -0.795 0.000 0.822 46 A HN 0.239 nan 8.150 nan 0.000 0.447 47 R N -1.150 119.177 120.500 -0.287 0.000 2.115 47 R HA 0.027 4.365 4.340 -0.003 0.000 0.226 47 R C 1.920 178.088 176.300 -0.220 0.000 1.100 47 R CA 1.067 57.033 56.100 -0.223 0.000 0.980 47 R CB -0.222 29.946 30.300 -0.220 0.000 0.875 47 R HN 0.491 nan 8.270 nan 0.000 0.445 48 A N 0.123 122.761 122.820 -0.304 0.000 2.387 48 A HA 0.056 4.374 4.320 -0.003 0.000 0.234 48 A C 0.020 177.554 177.584 -0.084 0.000 1.253 48 A CA -0.181 51.716 52.037 -0.233 0.000 0.894 48 A CB 0.436 19.190 19.000 -0.409 0.000 0.963 48 A HN 0.215 nan 8.150 nan 0.000 0.508 49 Q N -0.958 118.810 119.800 -0.054 0.000 2.468 49 Q HA -0.178 4.160 4.340 -0.003 0.000 0.289 49 Q C -0.764 175.293 176.000 0.096 0.000 1.299 49 Q CA 0.848 56.675 55.803 0.040 0.000 0.838 49 Q CB -2.142 26.619 28.738 0.037 0.000 1.195 49 Q HN 0.675 nan 8.270 nan 0.000 0.456 50 L N 0.412 121.702 121.223 0.112 0.000 2.322 50 L HA 0.604 4.942 4.340 -0.003 0.000 0.279 50 L C 0.940 177.960 176.870 0.251 0.000 1.036 50 L CA -0.296 54.644 54.840 0.166 0.000 0.807 50 L CB 1.728 43.881 42.059 0.158 0.000 1.226 50 L HN 0.173 nan 8.230 nan 0.000 0.433 51 T N -1.001 113.713 114.554 0.267 0.000 2.887 51 T HA 0.970 5.318 4.350 -0.003 0.000 0.292 51 T C -0.154 174.736 174.700 0.317 0.000 1.087 51 T CA -0.353 61.939 62.100 0.320 0.000 1.009 51 T CB 2.403 71.478 68.868 0.346 0.000 1.203 51 T HN 0.965 nan 8.240 nan 0.000 0.518 52 G N -0.607 108.350 108.800 0.261 0.000 2.351 52 G HA2 0.606 4.564 3.960 -0.003 0.000 0.279 52 G HA3 0.606 4.564 3.960 -0.003 0.000 0.279 52 G C -1.800 172.820 174.900 -0.466 0.000 1.297 52 G CA -0.233 44.845 45.100 -0.036 0.000 0.886 52 G HN 1.491 nan 8.290 nan 0.000 0.493 53 A N -0.572 121.865 122.820 -0.638 0.000 2.422 53 A HA 0.798 5.117 4.320 -0.003 0.000 0.302 53 A C -1.076 176.403 177.584 -0.175 0.000 1.041 53 A CA -0.467 51.234 52.037 -0.561 0.000 0.708 53 A CB 1.712 20.149 19.000 -0.938 0.000 1.257 53 A HN 1.336 nan 8.150 nan 0.000 0.414 54 L N 2.939 124.135 121.223 -0.045 0.000 2.305 54 L HA 0.644 4.982 4.340 -0.003 0.000 0.284 54 L C -1.549 175.460 176.870 0.233 0.000 1.013 54 L CA -0.609 54.294 54.840 0.106 0.000 0.819 54 L CB 1.193 43.313 42.059 0.101 0.000 1.227 54 L HN 0.829 nan 8.230 nan 0.000 0.417 55 F N 5.727 125.777 119.950 0.167 0.000 2.458 55 F HA 0.413 4.939 4.527 -0.002 0.000 0.336 55 F C -1.394 174.585 175.800 0.299 0.000 1.114 55 F CA -0.577 57.534 58.000 0.185 0.000 0.987 55 F CB 1.257 40.338 39.000 0.134 0.000 1.130 55 F HN 0.433 nan 8.300 nan 0.000 0.458 56 Y N 5.121 125.099 120.300 -0.537 0.000 2.361 56 Y HA 0.609 5.158 4.550 -0.003 0.000 0.337 56 Y C -1.242 174.100 175.900 -0.930 0.000 0.965 56 Y CA -0.588 57.126 58.100 -0.643 0.000 1.091 56 Y CB 1.679 39.928 38.460 -0.351 0.000 1.182 56 Y HN 0.616 nan 8.280 nan 0.000 0.450 57 S N 5.387 120.046 115.700 -1.734 0.000 2.592 57 S HA 0.291 4.759 4.470 -0.003 0.000 0.275 57 S C -1.517 172.486 174.600 -0.994 0.000 1.169 57 S CA -0.626 56.843 58.200 -1.218 0.000 0.958 57 S CB 0.853 63.641 63.200 -0.687 0.000 1.095 57 S HN 0.813 nan 8.310 nan 0.000 0.471 58 Q N 2.134 121.485 119.800 -0.748 0.000 2.451 58 Q HA -0.211 4.127 4.340 -0.003 0.000 0.305 58 Q C 0.908 176.711 176.000 -0.328 0.000 1.345 58 Q CA 1.503 57.091 55.803 -0.359 0.000 0.854 58 Q CB -2.072 26.546 28.738 -0.201 0.000 1.162 58 Q HN 1.901 nan 8.270 nan 0.000 0.440 59 G N -2.563 105.995 108.800 -0.402 0.000 2.176 59 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.253 59 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.253 59 G C 0.090 174.826 174.900 -0.274 0.000 0.979 59 G CA 0.054 45.048 45.100 -0.176 0.000 0.641 59 G HN 0.448 nan 8.290 nan 0.000 0.530 60 V N 0.839 120.446 119.914 -0.510 0.000 2.417 60 V HA 0.719 4.837 4.120 -0.003 0.000 0.291 60 V C -0.112 175.718 176.094 -0.439 0.000 1.024 60 V CA -0.835 61.239 62.300 -0.377 0.000 0.861 60 V CB 1.415 33.083 31.823 -0.258 0.000 0.985 60 V HN 0.213 nan 8.190 nan 0.000 0.436 61 F N 4.019 123.928 119.950 -0.069 0.000 2.421 61 F HA 0.671 5.197 4.527 -0.003 0.000 0.337 61 F C -0.267 175.442 175.800 -0.152 0.000 1.105 61 F CA -0.398 57.616 58.000 0.025 0.000 1.049 61 F CB 1.524 40.635 39.000 0.185 0.000 1.139 61 F HN 0.314 nan 8.300 nan 0.000 0.479 62 F N 1.900 122.041 119.950 0.318 0.000 2.507 62 F HA 0.450 4.976 4.527 -0.002 0.000 0.325 62 F C -0.256 175.525 175.800 -0.032 0.000 1.116 62 F CA -0.678 57.386 58.000 0.107 0.000 0.930 62 F CB 1.999 41.113 39.000 0.190 0.000 1.146 62 F HN 0.333 nan 8.300 nan 0.000 0.447 63 Q N 3.642 123.328 119.800 -0.189 0.000 2.347 63 Q HA 0.258 4.596 4.340 -0.003 0.000 0.271 63 Q C -1.894 174.088 176.000 -0.030 0.000 1.064 63 Q CA -0.787 54.904 55.803 -0.185 0.000 0.800 63 Q CB 2.291 30.817 28.738 -0.355 0.000 1.304 63 Q HN 0.787 nan 8.270 nan 0.000 0.438 64 W N 6.953 128.174 121.300 -0.130 0.000 2.471 64 W HA 0.536 5.195 4.660 -0.002 0.000 0.318 64 W C -2.345 174.144 176.519 -0.050 0.000 1.034 64 W CA -0.633 56.673 57.345 -0.063 0.000 1.224 64 W CB 0.735 30.156 29.460 -0.066 0.000 1.335 64 W HN 0.598 nan 8.180 nan 0.000 0.452 65 L N 6.281 127.420 121.223 -0.140 0.000 2.362 65 L HA 0.398 4.736 4.340 -0.003 0.000 0.275 65 L C -0.069 176.711 176.870 -0.150 0.000 0.998 65 L CA -0.437 54.384 54.840 -0.032 0.000 0.820 65 L CB 2.107 44.191 42.059 0.041 0.000 1.270 65 L HN 0.497 nan 8.230 nan 0.000 0.415 66 E N 2.940 123.184 120.200 0.074 0.000 2.317 66 E HA 0.869 5.217 4.350 -0.003 0.000 0.270 66 E C -0.694 175.986 176.600 0.132 0.000 0.885 66 E CA -0.799 55.662 56.400 0.101 0.000 0.760 66 E CB 2.983 32.878 29.700 0.325 0.000 1.227 66 E HN 0.635 nan 8.360 nan 0.000 0.434 67 G N 1.432 110.288 108.800 0.094 0.000 2.344 67 G HA2 0.145 4.103 3.960 -0.003 0.000 0.282 67 G HA3 0.145 4.103 3.960 -0.003 0.000 0.282 67 G C -1.271 173.666 174.900 0.061 0.000 1.281 67 G CA -1.179 43.975 45.100 0.090 0.000 0.877 67 G HN 0.446 nan 8.290 nan 0.000 0.494 68 R N 1.091 121.624 120.500 0.055 0.000 2.537 68 R HA 0.270 4.608 4.340 -0.003 0.000 0.280 68 R C -1.416 174.904 176.300 0.034 0.000 1.058 68 R CA -0.987 55.138 56.100 0.041 0.000 1.057 68 R CB 0.994 31.316 30.300 0.037 0.000 0.973 68 R HN 0.192 nan 8.270 nan 0.000 0.438 69 P HA -0.324 nan 4.420 nan 0.000 0.219 69 P C 0.828 178.140 177.300 0.021 0.000 1.158 69 P CA 2.032 65.141 63.100 0.016 0.000 0.895 69 P CB 0.121 31.829 31.700 0.013 0.000 0.792 70 A N -0.742 122.093 122.820 0.025 0.000 1.930 70 A HA -0.014 4.305 4.320 -0.003 0.000 0.217 70 A C 2.330 179.941 177.584 0.045 0.000 1.175 70 A CA 1.979 54.033 52.037 0.029 0.000 0.627 70 A CB -1.394 17.622 19.000 0.026 0.000 0.815 70 A HN 0.225 nan 8.150 nan 0.000 0.443 71 A N -0.578 122.275 122.820 0.054 0.000 1.929 71 A HA 0.089 4.407 4.320 -0.003 0.000 0.216 71 A C 2.180 179.822 177.584 0.097 0.000 1.176 71 A CA 1.554 53.641 52.037 0.083 0.000 0.628 71 A CB -0.765 18.277 19.000 0.070 0.000 0.816 71 A HN 0.342 nan 8.150 nan 0.000 0.444 72 V N -0.000 119.953 119.914 0.065 0.000 2.358 72 V HA -0.225 3.893 4.120 -0.003 0.000 0.246 72 V C 3.044 179.161 176.094 0.037 0.000 1.047 72 V CA 1.846 64.176 62.300 0.051 0.000 1.035 72 V CB -1.258 30.576 31.823 0.019 0.000 0.658 72 V HN 0.591 nan 8.190 nan 0.000 0.452 73 A N -0.591 122.244 122.820 0.025 0.000 1.902 73 A HA -0.252 4.067 4.320 -0.003 0.000 0.217 73 A C 2.331 179.920 177.584 0.008 0.000 1.181 73 A CA 1.899 53.939 52.037 0.006 0.000 0.623 73 A CB -0.495 18.506 19.000 0.001 0.000 0.818 73 A HN 0.521 nan 8.150 nan 0.000 0.443 74 E N 0.197 120.423 120.200 0.043 0.000 2.031 74 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 74 E C 2.200 178.871 176.600 0.118 0.000 0.994 74 E CA 2.152 58.594 56.400 0.071 0.000 0.800 74 E CB -0.272 29.503 29.700 0.125 0.000 0.752 74 E HN 0.509 nan 8.360 nan 0.000 0.447 75 V N -0.668 119.322 119.914 0.127 0.000 2.427 75 V HA -0.209 3.910 4.120 -0.003 0.000 0.248 75 V C 2.525 178.653 176.094 0.057 0.000 1.051 75 V CA 1.248 63.605 62.300 0.094 0.000 1.048 75 V CB -0.649 31.203 31.823 0.049 0.000 0.666 75 V HN 0.129 nan 8.190 nan 0.000 0.456 76 M N 2.107 121.718 119.600 0.018 0.000 2.159 76 M HA -0.122 4.357 4.480 -0.003 0.000 0.263 76 M C 2.487 178.739 176.300 -0.081 0.000 1.063 76 M CA 2.482 57.759 55.300 -0.038 0.000 1.110 76 M CB -1.586 30.987 32.600 -0.045 0.000 1.374 76 M HN 0.820 nan 8.290 nan 0.000 0.411 77 T N -2.818 111.672 114.554 -0.106 0.000 2.788 77 T HA -0.169 4.180 4.350 -0.003 0.000 0.268 77 T C 1.647 176.217 174.700 -0.218 0.000 1.044 77 T CA 1.634 63.624 62.100 -0.183 0.000 1.139 77 T CB -0.643 68.078 68.868 -0.245 0.000 0.867 77 T HN 0.454 nan 8.240 nan 0.000 0.454 78 H N 0.821 119.843 119.070 -0.079 0.000 2.307 78 H HA 0.256 4.810 4.556 -0.003 0.000 0.303 78 H C 2.279 177.559 175.328 -0.080 0.000 1.073 78 H CA 1.610 57.606 56.048 -0.086 0.000 1.338 78 H CB -0.292 29.397 29.762 -0.122 0.000 1.389 78 H HN 0.253 nan 8.280 nan 0.000 0.503 79 I N 0.733 121.327 120.570 0.041 0.000 2.208 79 I HA -0.317 3.852 4.170 -0.003 0.000 0.245 79 I C 2.243 178.387 176.117 0.044 0.000 1.097 79 I CA 1.397 62.699 61.300 0.002 0.000 1.363 79 I CB -0.279 37.705 38.000 -0.027 0.000 1.051 79 I HN 0.376 nan 8.210 nan 0.000 0.413 80 Q N 0.500 120.260 119.800 -0.065 0.000 2.170 80 Q HA -0.197 4.141 4.340 -0.003 0.000 0.203 80 Q C 1.998 177.971 176.000 -0.046 0.000 0.976 80 Q CA 1.281 57.016 55.803 -0.114 0.000 0.858 80 Q CB -0.079 28.568 28.738 -0.152 0.000 0.907 80 Q HN 0.618 nan 8.270 nan 0.000 0.433 81 R N 0.311 120.800 120.500 -0.018 0.000 2.334 81 R HA 0.136 4.474 4.340 -0.003 0.000 0.216 81 R C 0.128 176.449 176.300 0.036 0.000 0.905 81 R CA -0.131 55.968 56.100 -0.002 0.000 1.064 81 R CB 0.123 30.408 30.300 -0.025 0.000 1.046 81 R HN -0.058 nan 8.270 nan 0.000 0.508 82 D N 2.171 122.610 120.400 0.065 0.000 2.455 82 D HA -0.004 4.635 4.640 -0.003 0.000 0.241 82 D C 0.236 176.586 176.300 0.084 0.000 1.138 82 D CA 0.143 54.159 54.000 0.026 0.000 0.877 82 D CB 0.966 41.710 40.800 -0.094 0.000 1.187 82 D HN 0.180 nan 8.370 nan 0.000 0.451 83 R N 2.518 123.040 120.500 0.037 0.000 2.297 83 R HA 0.085 4.424 4.340 -0.003 0.000 0.197 83 R C 1.601 177.943 176.300 0.070 0.000 0.943 83 R CA 0.152 56.286 56.100 0.057 0.000 1.038 83 R CB 0.435 30.752 30.300 0.028 0.000 0.957 83 R HN 0.324 nan 8.270 nan 0.000 0.484 84 R N 0.243 120.759 120.500 0.027 0.000 2.323 84 R HA 0.005 4.343 4.340 -0.003 0.000 0.198 84 R C 0.198 176.607 176.300 0.181 0.000 0.988 84 R CA 0.583 56.709 56.100 0.044 0.000 1.041 84 R CB -0.043 30.232 30.300 -0.043 0.000 0.926 84 R HN 0.486 nan 8.270 nan 0.000 0.476 85 H N -3.225 115.909 119.070 0.107 0.000 3.017 85 H HA 0.547 5.101 4.556 -0.003 0.000 0.346 85 H C -1.046 174.329 175.328 0.079 0.000 1.286 85 H CA -1.161 54.983 56.048 0.160 0.000 1.120 85 H CB 1.638 31.559 29.762 0.266 0.000 1.860 85 H HN -0.018 nan 8.280 nan 0.000 0.542 86 S N -0.240 115.529 115.700 0.115 0.000 2.851 86 S HA 0.320 4.788 4.470 -0.003 0.000 0.313 86 S C -0.491 174.056 174.600 -0.089 0.000 1.163 86 S CA -0.624 57.563 58.200 -0.022 0.000 0.850 86 S CB 0.849 64.062 63.200 0.021 0.000 1.245 86 S HN 0.936 nan 8.310 nan 0.000 0.558 87 N N -0.591 118.063 118.700 -0.077 0.000 2.716 87 N HA -0.123 4.616 4.740 -0.003 0.000 0.250 87 N C -0.582 174.867 175.510 -0.101 0.000 1.033 87 N CA 0.761 53.769 53.050 -0.069 0.000 0.727 87 N CB -1.655 36.812 38.487 -0.033 0.000 0.950 87 N HN 0.584 nan 8.380 nan 0.000 0.541 88 V N 0.010 119.807 119.914 -0.195 0.000 2.409 88 V HA 0.007 4.125 4.120 -0.003 0.000 0.270 88 V C 0.797 176.823 176.094 -0.113 0.000 1.019 88 V CA 0.472 62.627 62.300 -0.243 0.000 1.066 88 V CB 0.547 32.087 31.823 -0.472 0.000 1.021 88 V HN 0.175 nan 8.190 nan 0.000 0.476 89 E N 3.805 124.003 120.200 -0.003 0.000 2.191 89 E HA 0.448 4.796 4.350 -0.003 0.000 0.278 89 E C 0.577 177.210 176.600 0.055 0.000 0.972 89 E CA -1.130 55.283 56.400 0.023 0.000 0.804 89 E CB 1.364 31.085 29.700 0.036 0.000 1.110 89 E HN 0.546 nan 8.360 nan 0.000 0.394 90 I N 3.221 123.809 120.570 0.029 0.000 2.726 90 I HA -0.325 3.843 4.170 -0.003 0.000 0.126 90 I C 0.516 176.672 176.117 0.065 0.000 0.882 90 I CA 0.236 61.558 61.300 0.036 0.000 2.787 90 I CB -1.640 36.383 38.000 0.038 0.000 0.548 90 I HN 0.314 nan 8.210 nan 0.000 0.353 91 L N 0.982 122.242 121.223 0.062 0.000 2.706 91 L HA 0.257 4.595 4.340 -0.003 0.000 0.282 91 L C 0.815 177.721 176.870 0.059 0.000 1.219 91 L CA 0.157 55.053 54.840 0.092 0.000 0.935 91 L CB -0.137 41.941 42.059 0.031 0.000 1.204 91 L HN 0.431 nan 8.230 nan 0.000 0.491 92 A N 4.053 126.915 122.820 0.070 0.000 2.253 92 A HA 0.433 4.751 4.320 -0.003 0.000 0.316 92 A C 0.015 177.590 177.584 -0.015 0.000 1.327 92 A CA -0.483 51.576 52.037 0.036 0.000 0.917 92 A CB 0.567 19.604 19.000 0.062 0.000 1.162 92 A HN 0.855 nan 8.150 nan 0.000 0.535 93 E N 2.531 122.718 120.200 -0.021 0.000 2.145 93 E HA 0.477 4.825 4.350 -0.003 0.000 0.270 93 E C -0.988 175.588 176.600 -0.040 0.000 0.906 93 E CA -0.299 56.072 56.400 -0.048 0.000 0.761 93 E CB 0.939 30.620 29.700 -0.031 0.000 1.116 93 E HN 0.631 nan 8.360 nan 0.000 0.408 94 E N 5.200 125.360 120.200 -0.067 0.000 2.256 94 E HA 0.379 4.727 4.350 -0.003 0.000 0.268 94 E C -2.585 174.002 176.600 -0.021 0.000 0.877 94 E CA -2.598 53.784 56.400 -0.029 0.000 0.757 94 E CB 1.663 31.355 29.700 -0.014 0.000 1.183 94 E HN 0.273 nan 8.360 nan 0.000 0.418 95 P HA 0.188 nan 4.420 nan 0.000 0.271 95 P C -0.516 176.815 177.300 0.052 0.000 1.216 95 P CA -0.047 63.067 63.100 0.023 0.000 0.776 95 P CB 0.464 32.179 31.700 0.025 0.000 0.881 96 I N -1.769 118.843 120.570 0.070 0.000 2.608 96 I HA 0.653 4.821 4.170 -0.003 0.000 0.295 96 I C 0.877 177.047 176.117 0.088 0.000 1.049 96 I CA -1.311 60.055 61.300 0.110 0.000 1.063 96 I CB 2.212 40.326 38.000 0.189 0.000 1.248 96 I HN 0.200 nan 8.210 nan 0.000 0.424 97 A N 4.878 127.745 122.820 0.079 0.000 1.929 97 A HA 0.029 4.348 4.320 -0.003 0.000 0.216 97 A C 0.905 178.527 177.584 0.063 0.000 1.176 97 A CA 1.438 53.510 52.037 0.059 0.000 0.628 97 A CB -0.122 18.904 19.000 0.044 0.000 0.816 97 A HN 0.865 nan 8.150 nan 0.000 0.444 98 K N -1.392 119.055 120.400 0.079 0.000 2.556 98 K HA 0.493 4.812 4.320 -0.003 0.000 0.274 98 K C -1.224 175.444 176.600 0.113 0.000 0.966 98 K CA -0.965 55.368 56.287 0.078 0.000 0.865 98 K CB 1.179 33.706 32.500 0.045 0.000 1.444 98 K HN 0.069 nan 8.250 nan 0.000 0.433 99 R N 1.115 121.688 120.500 0.122 0.000 2.623 99 R HA 0.089 4.428 4.340 -0.003 0.000 0.271 99 R C 0.832 177.181 176.300 0.082 0.000 1.043 99 R CA 0.184 56.388 56.100 0.174 0.000 1.083 99 R CB 0.473 30.877 30.300 0.174 0.000 0.974 99 R HN 0.594 nan 8.270 nan 0.000 0.436 100 R N 1.388 121.920 120.500 0.054 0.000 2.223 100 R HA 0.064 4.403 4.340 -0.003 0.000 0.198 100 R C 0.260 176.182 176.300 -0.630 0.000 0.984 100 R CA 0.800 56.669 56.100 -0.386 0.000 1.018 100 R CB 0.417 30.278 30.300 -0.731 0.000 0.945 100 R HN 0.467 nan 8.270 nan 0.000 0.479 101 F N 0.378 120.401 119.950 0.122 0.000 2.881 101 F HA 0.401 4.927 4.527 -0.002 0.000 0.343 101 F C 0.190 176.149 175.800 0.266 0.000 1.233 101 F CA -0.871 57.264 58.000 0.225 0.000 1.262 101 F CB 0.584 39.700 39.000 0.195 0.000 0.980 101 F HN -0.120 nan 8.300 nan 0.000 0.506 102 A N 0.326 123.289 122.820 0.239 0.000 2.567 102 A HA 0.401 4.720 4.320 -0.003 0.000 0.240 102 A C 1.526 179.133 177.584 0.039 0.000 1.053 102 A CA 1.146 53.263 52.037 0.133 0.000 0.755 102 A CB -0.517 18.522 19.000 0.065 0.000 0.978 102 A HN 1.173 nan 8.150 nan 0.000 0.507 103 G N 1.261 110.008 108.800 -0.088 0.000 2.268 103 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.240 103 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.240 103 G C -0.033 174.568 174.900 -0.498 0.000 1.010 103 G CA 0.285 45.186 45.100 -0.331 0.000 0.618 103 G HN 0.846 nan 8.290 nan 0.000 0.516 104 W N 2.502 123.743 121.300 -0.099 0.000 2.295 104 W HA 0.682 5.340 4.660 -0.003 0.000 0.333 104 W C 1.343 177.833 176.519 -0.048 0.000 0.990 104 W CA -0.931 56.385 57.345 -0.048 0.000 1.453 104 W CB 0.340 29.875 29.460 0.125 0.000 1.263 104 W HN 0.132 nan 8.180 nan 0.000 0.380 105 H N 1.582 120.811 119.070 0.264 0.000 2.387 105 H HA -0.064 4.491 4.556 -0.002 0.000 0.299 105 H C 0.682 176.127 175.328 0.196 0.000 1.099 105 H CA 1.095 57.257 56.048 0.190 0.000 1.315 105 H CB 0.219 30.052 29.762 0.117 0.000 1.380 105 H HN 0.233 nan 8.280 nan 0.000 0.513 106 M N 0.855 120.645 119.600 0.316 0.000 2.356 106 M HA 0.114 4.593 4.480 -0.003 0.000 0.215 106 M C -1.215 175.205 176.300 0.201 0.000 0.978 106 M CA -0.176 55.244 55.300 0.200 0.000 0.972 106 M CB 1.493 34.182 32.600 0.148 0.000 2.529 106 M HN 0.026 nan 8.290 nan 0.000 0.447 107 Q N 3.389 123.248 119.800 0.097 0.000 2.296 107 Q HA 0.417 4.755 4.340 -0.003 0.000 0.263 107 Q C -1.203 174.740 176.000 -0.095 0.000 1.026 107 Q CA -0.400 55.349 55.803 -0.090 0.000 0.912 107 Q CB 0.895 29.184 28.738 -0.748 0.000 1.198 107 Q HN 0.810 nan 8.270 nan 0.000 0.407 108 L N 3.620 124.843 121.223 0.001 0.000 2.331 108 L HA 0.304 4.642 4.340 -0.003 0.000 0.278 108 L C -0.695 176.188 176.870 0.021 0.000 1.106 108 L CA 0.512 55.373 54.840 0.036 0.000 0.824 108 L CB 1.683 43.787 42.059 0.075 0.000 1.142 108 L HN 0.554 nan 8.230 nan 0.000 0.443 109 S N 5.156 120.905 115.700 0.083 0.000 2.474 109 S HA 0.603 5.072 4.470 -0.003 0.000 0.321 109 S C -1.070 173.605 174.600 0.124 0.000 1.080 109 S CA -0.530 57.748 58.200 0.131 0.000 1.106 109 S CB 0.405 63.740 63.200 0.225 0.000 0.984 109 S HN 0.854 nan 8.310 nan 0.000 0.464 110 C N 5.890 125.244 119.300 0.089 0.000 2.727 110 C HA 0.636 5.094 4.460 -0.003 0.000 0.369 110 C C 0.212 175.238 174.990 0.061 0.000 1.067 110 C CA -0.503 58.557 59.018 0.070 0.000 1.273 110 C CB -0.032 27.758 27.740 0.084 0.000 1.778 110 C HN 1.020 nan 8.230 nan 0.000 0.467 111 S N 3.903 119.631 115.700 0.046 0.000 2.584 111 S HA 0.218 4.686 4.470 -0.003 0.000 0.270 111 S C 0.932 175.555 174.600 0.038 0.000 1.346 111 S CA 0.233 58.460 58.200 0.044 0.000 1.018 111 S CB 0.872 64.094 63.200 0.036 0.000 0.899 111 S HN 0.795 nan 8.310 nan 0.000 0.542 112 E N 1.818 122.037 120.200 0.033 0.000 2.130 112 E HA -0.101 4.248 4.350 -0.003 0.000 0.196 112 E C 2.271 178.885 176.600 0.023 0.000 0.998 112 E CA 1.760 58.176 56.400 0.027 0.000 0.806 112 E CB -0.765 28.949 29.700 0.023 0.000 0.738 112 E HN 0.799 nan 8.360 nan 0.000 0.459 113 A N 1.096 123.928 122.820 0.021 0.000 1.902 113 A HA -0.223 4.096 4.320 -0.003 0.000 0.217 113 A C 1.805 179.402 177.584 0.021 0.000 1.181 113 A CA 1.765 53.812 52.037 0.016 0.000 0.623 113 A CB -0.423 18.582 19.000 0.009 0.000 0.818 113 A HN 0.131 nan 8.150 nan 0.000 0.443 114 D N -0.833 119.585 120.400 0.030 0.000 2.144 114 D HA -0.132 4.506 4.640 -0.003 0.000 0.200 114 D C 1.927 178.272 176.300 0.076 0.000 0.978 114 D CA 1.335 55.380 54.000 0.075 0.000 0.833 114 D CB -0.247 40.622 40.800 0.115 0.000 0.961 114 D HN 0.519 nan 8.370 nan 0.000 0.470 115 M N 0.853 120.480 119.600 0.046 0.000 2.065 115 M HA -0.214 4.265 4.480 -0.003 0.000 0.259 115 M C 2.224 178.531 176.300 0.011 0.000 1.069 115 M CA 1.532 56.843 55.300 0.019 0.000 1.110 115 M CB 0.046 32.657 32.600 0.019 0.000 1.328 115 M HN -0.143 nan 8.290 nan 0.000 0.405 116 R N -0.410 120.099 120.500 0.015 0.000 2.094 116 R HA -0.157 4.182 4.340 -0.003 0.000 0.239 116 R C 2.260 178.566 176.300 0.010 0.000 1.137 116 R CA 2.108 58.215 56.100 0.011 0.000 0.943 116 R CB -0.691 29.616 30.300 0.011 0.000 0.850 116 R HN 0.441 nan 8.270 nan 0.000 0.433 117 S N 1.235 116.946 115.700 0.018 0.000 2.351 117 S HA -0.116 4.352 4.470 -0.003 0.000 0.220 117 S C 2.036 176.643 174.600 0.011 0.000 1.035 117 S CA 1.158 59.369 58.200 0.019 0.000 1.031 117 S CB -0.331 62.888 63.200 0.032 0.000 0.928 117 S HN 0.220 nan 8.310 nan 0.000 0.433 118 L N 1.036 122.263 121.223 0.007 0.000 2.129 118 L HA -0.146 4.193 4.340 -0.003 0.000 0.212 118 L C 2.667 179.521 176.870 -0.028 0.000 1.087 118 L CA 1.226 56.047 54.840 -0.032 0.000 0.757 118 L CB -1.068 40.933 42.059 -0.096 0.000 0.896 118 L HN 0.456 nan 8.230 nan 0.000 0.434 119 G N -0.151 108.639 108.800 -0.016 0.000 2.422 119 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.218 119 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.218 119 G C 0.986 175.881 174.900 -0.008 0.000 1.140 119 G CA -0.182 44.911 45.100 -0.012 0.000 0.775 119 G HN 0.206 nan 8.290 nan 0.000 0.545 120 L N 1.748 122.968 121.223 -0.004 0.000 2.583 120 L HA 0.383 4.721 4.340 -0.003 0.000 0.280 120 L C 0.677 177.545 176.870 -0.004 0.000 1.261 120 L CA -0.381 54.458 54.840 -0.002 0.000 1.164 120 L CB -0.412 41.648 42.059 0.001 0.000 1.402 120 L HN 0.273 nan 8.230 nan 0.000 0.443 121 A N 0.000 122.817 122.820 -0.005 0.000 2.254 121 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 121 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 121 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486