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 2hh6_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFIEKXIGSL NDKREWKAXE ARAKALPKEY HHAYKAIQKY XWTSGGPTDW DATA SEQUENCE QDTKRIFGGI LDLFEEGAAE GKKVTDLTGE DVAAFCDELX KDTKTWXDKY DATA SEQUENCE RTKLNDSIGR D 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.659 174.600 0.099 0.000 1.055 2 S CA 0.000 58.242 58.200 0.069 0.000 1.107 2 S CB 0.000 63.239 63.200 0.065 0.000 0.593 3 F N 4.086 124.033 119.950 -0.005 0.000 2.091 3 F HA 0.122 4.651 4.527 0.004 0.000 0.299 3 F C 1.831 177.625 175.800 -0.010 0.000 1.103 3 F CA 1.886 59.881 58.000 -0.008 0.000 1.228 3 F CB -0.320 38.676 39.000 -0.007 0.000 0.984 3 F HN 0.249 nan 8.300 nan 0.000 0.477 4 I N 0.465 120.941 120.570 -0.157 0.000 2.286 4 I HA -0.201 3.971 4.170 0.003 0.000 0.245 4 I C 2.292 178.313 176.117 -0.160 0.000 1.104 4 I CA 1.299 62.457 61.300 -0.237 0.000 1.397 4 I CB -1.452 36.502 38.000 -0.075 0.000 1.072 4 I HN 0.268 nan 8.210 nan 0.000 0.417 5 E N 0.793 120.948 120.200 -0.075 0.000 2.118 5 E HA -0.164 4.188 4.350 0.003 0.000 0.195 5 E C 1.011 177.569 176.600 -0.069 0.000 0.992 5 E CA 0.885 57.253 56.400 -0.052 0.000 0.804 5 E CB 0.018 29.708 29.700 -0.015 0.000 0.741 5 E HN 0.463 nan 8.360 nan 0.000 0.458 9 G N 0.688 109.442 108.800 -0.077 0.000 2.440 9 G HA2 -0.283 3.679 3.960 0.003 0.000 0.218 9 G HA3 -0.283 3.679 3.960 0.003 0.000 0.218 9 G C 1.584 176.411 174.900 -0.122 0.000 1.154 9 G CA 1.575 46.633 45.100 -0.070 0.000 0.767 9 G HN 0.357 nan 8.290 nan 0.000 0.552 10 S N -0.033 115.584 115.700 -0.139 0.000 2.368 10 S HA -0.018 4.454 4.470 0.003 0.000 0.225 10 S C 2.470 176.965 174.600 -0.175 0.000 1.030 10 S CA 1.115 59.206 58.200 -0.181 0.000 0.999 10 S CB -0.296 62.811 63.200 -0.155 0.000 0.844 10 S HN 0.337 nan 8.310 nan 0.000 0.459 11 L N 1.687 122.834 121.223 -0.127 0.000 2.013 11 L HA -0.169 4.173 4.340 0.003 0.000 0.212 11 L C 2.709 179.526 176.870 -0.089 0.000 1.073 11 L CA 1.641 56.423 54.840 -0.097 0.000 0.753 11 L CB -0.719 41.296 42.059 -0.073 0.000 0.890 11 L HN 0.433 nan 8.230 nan 0.000 0.432 12 N N -0.305 118.347 118.700 -0.081 0.000 2.120 12 N HA -0.184 4.558 4.740 0.003 0.000 0.188 12 N C 1.367 176.828 175.510 -0.082 0.000 1.024 12 N CA 1.558 54.581 53.050 -0.045 0.000 0.852 12 N CB -0.065 38.417 38.487 -0.008 0.000 1.003 12 N HN 0.347 nan 8.380 nan 0.000 0.424 13 D N 0.957 121.206 120.400 -0.251 0.000 2.117 13 D HA -0.088 4.553 4.640 0.003 0.000 0.197 13 D C 1.758 177.740 176.300 -0.530 0.000 0.987 13 D CA 1.102 54.718 54.000 -0.641 0.000 0.829 13 D CB -0.091 40.076 40.800 -1.055 0.000 0.961 13 D HN 0.262 nan 8.370 nan 0.000 0.460 14 K N 0.269 120.479 120.400 -0.317 0.000 2.148 14 K HA -0.028 4.294 4.320 0.003 0.000 0.204 14 K C 2.160 178.765 176.600 0.008 0.000 1.050 14 K CA 0.361 56.559 56.287 -0.148 0.000 0.942 14 K CB 0.160 32.588 32.500 -0.119 0.000 0.724 14 K HN -0.001 nan 8.250 nan 0.000 0.446 15 R N 1.626 122.126 120.500 -0.000 0.000 2.075 15 R HA -0.132 4.210 4.340 0.003 0.000 0.232 15 R C 1.670 178.041 176.300 0.118 0.000 1.126 15 R CA 1.480 57.610 56.100 0.050 0.000 0.963 15 R CB 0.089 30.408 30.300 0.031 0.000 0.858 15 R HN 0.240 nan 8.270 nan 0.000 0.435 16 E N -0.447 119.860 120.200 0.179 0.000 2.077 16 E HA -0.246 4.106 4.350 0.003 0.000 0.193 16 E C 1.716 178.579 176.600 0.440 0.000 0.989 16 E CA 1.174 57.773 56.400 0.332 0.000 0.800 16 E CB -0.292 29.730 29.700 0.536 0.000 0.746 16 E HN 0.501 nan 8.360 nan 0.000 0.452 17 W N 2.389 123.833 121.300 0.239 0.000 2.358 17 W HA -0.211 4.450 4.660 0.002 0.000 0.303 17 W C 2.179 178.795 176.519 0.162 0.000 1.208 17 W CA 1.313 58.820 57.345 0.270 0.000 1.274 17 W CB -0.024 29.503 29.460 0.111 0.000 1.138 17 W HN -0.013 nan 8.180 nan 0.000 0.515 18 K N 0.740 121.229 120.400 0.148 0.000 2.044 18 K HA -0.152 4.170 4.320 0.003 0.000 0.210 18 K C 1.285 177.869 176.600 -0.027 0.000 1.049 18 K CA 1.362 57.666 56.287 0.027 0.000 0.927 18 K CB -0.509 32.024 32.500 0.056 0.000 0.713 18 K HN 0.012 nan 8.250 nan 0.000 0.443 22 A N 1.748 124.490 122.820 -0.129 0.000 1.897 22 A HA -0.074 4.248 4.320 0.003 0.000 0.215 22 A C 2.116 179.627 177.584 -0.122 0.000 1.181 22 A CA 1.474 53.450 52.037 -0.103 0.000 0.620 22 A CB -0.438 18.521 19.000 -0.068 0.000 0.821 22 A HN 0.076 nan 8.150 nan 0.000 0.443 23 R N -0.464 119.957 120.500 -0.131 0.000 2.091 23 R HA -0.153 4.189 4.340 0.003 0.000 0.238 23 R C 2.417 178.612 176.300 -0.175 0.000 1.136 23 R CA 1.360 57.379 56.100 -0.135 0.000 0.959 23 R CB -0.424 29.800 30.300 -0.127 0.000 0.856 23 R HN 0.524 nan 8.270 nan 0.000 0.437 24 A N 0.982 123.644 122.820 -0.263 0.000 1.930 24 A HA -0.172 4.150 4.320 0.003 0.000 0.217 24 A C 2.022 179.556 177.584 -0.083 0.000 1.175 24 A CA 1.392 53.282 52.037 -0.246 0.000 0.627 24 A CB -0.216 18.482 19.000 -0.505 0.000 0.815 24 A HN 0.087 nan 8.150 nan 0.000 0.443 25 K N 0.360 120.629 120.400 -0.218 0.000 2.148 25 K HA 0.084 4.406 4.320 0.003 0.000 0.204 25 K C 1.789 178.224 176.600 -0.274 0.000 1.050 25 K CA 1.388 57.392 56.287 -0.471 0.000 0.942 25 K CB -0.465 31.839 32.500 -0.327 0.000 0.724 25 K HN 0.310 nan 8.250 nan 0.000 0.446 26 A N 0.490 123.211 122.820 -0.164 0.000 2.067 26 A HA 0.073 4.394 4.320 0.003 0.000 0.219 26 A C 0.742 178.268 177.584 -0.097 0.000 1.158 26 A CA 0.467 52.435 52.037 -0.115 0.000 0.661 26 A CB -0.479 18.465 19.000 -0.093 0.000 0.801 26 A HN 0.250 nan 8.150 nan 0.000 0.452 27 L N 0.054 121.228 121.223 -0.081 0.000 2.472 27 L HA 0.202 4.544 4.340 0.003 0.000 0.260 27 L C -2.001 174.867 176.870 -0.002 0.000 1.209 27 L CA -1.958 52.847 54.840 -0.057 0.000 0.817 27 L CB -0.103 41.970 42.059 0.024 0.000 1.106 27 L HN 0.057 nan 8.230 nan 0.000 0.479 28 P HA 0.004 nan 4.420 nan 0.000 0.271 28 P C 0.170 177.575 177.300 0.176 0.000 1.233 28 P CA -0.304 62.846 63.100 0.084 0.000 0.789 28 P CB 0.514 32.281 31.700 0.112 0.000 0.951 29 K N 0.940 121.423 120.400 0.138 0.000 2.059 29 K HA -0.271 4.051 4.320 0.003 0.000 0.212 29 K C 1.474 178.189 176.600 0.192 0.000 1.050 29 K CA 1.950 58.336 56.287 0.165 0.000 0.927 29 K CB -0.135 32.420 32.500 0.092 0.000 0.714 29 K HN 0.329 nan 8.250 nan 0.000 0.447 30 E N -0.601 119.676 120.200 0.127 0.000 2.106 30 E HA -0.147 4.204 4.350 0.003 0.000 0.192 30 E C 1.758 178.373 176.600 0.024 0.000 0.984 30 E CA 1.325 57.748 56.400 0.039 0.000 0.806 30 E CB -0.211 29.446 29.700 -0.071 0.000 0.750 30 E HN 0.404 nan 8.360 nan 0.000 0.458 31 Y N -0.253 120.046 120.300 -0.002 0.000 2.220 31 Y HA -0.160 4.393 4.550 0.004 0.000 0.291 31 Y C 2.512 178.528 175.900 0.194 0.000 1.129 31 Y CA 1.771 59.835 58.100 -0.059 0.000 1.161 31 Y CB -0.294 38.103 38.460 -0.104 0.000 0.997 31 Y HN 0.278 nan 8.280 nan 0.000 0.522 32 H N -0.974 118.265 119.070 0.283 0.000 2.353 32 H HA -0.238 4.320 4.556 0.003 0.000 0.300 32 H C 2.321 177.817 175.328 0.280 0.000 1.090 32 H CA 1.778 57.977 56.048 0.251 0.000 1.327 32 H CB -0.227 29.632 29.762 0.162 0.000 1.383 32 H HN 0.443 nan 8.280 nan 0.000 0.508 33 H N 0.483 119.594 119.070 0.068 0.000 2.321 33 H HA -0.089 4.469 4.556 0.003 0.000 0.300 33 H C 2.146 177.496 175.328 0.037 0.000 1.087 33 H CA 1.410 57.451 56.048 -0.012 0.000 1.319 33 H CB -0.069 29.698 29.762 0.010 0.000 1.379 33 H HN 0.484 nan 8.280 nan 0.000 0.501 34 A N 0.487 123.366 122.820 0.098 0.000 1.940 34 A HA -0.235 4.087 4.320 0.003 0.000 0.219 34 A C 2.361 180.075 177.584 0.216 0.000 1.176 34 A CA 1.523 53.608 52.037 0.079 0.000 0.631 34 A CB -1.287 17.727 19.000 0.024 0.000 0.814 34 A HN 0.642 nan 8.150 nan 0.000 0.446 35 Y N 0.698 121.148 120.300 0.250 0.000 2.145 35 Y HA -0.179 4.373 4.550 0.003 0.000 0.286 35 Y C 2.264 178.206 175.900 0.071 0.000 1.145 35 Y CA 2.236 60.485 58.100 0.248 0.000 1.148 35 Y CB -0.191 38.444 38.460 0.292 0.000 0.981 35 Y HN 0.266 nan 8.280 nan 0.000 0.507 36 K N -0.241 120.179 120.400 0.032 0.000 2.097 36 K HA -0.158 4.164 4.320 0.003 0.000 0.206 36 K C 2.317 178.819 176.600 -0.163 0.000 1.049 36 K CA 1.095 57.318 56.287 -0.106 0.000 0.933 36 K CB -0.367 32.038 32.500 -0.160 0.000 0.717 36 K HN 0.395 nan 8.250 nan 0.000 0.442 37 A N 1.486 124.182 122.820 -0.206 0.000 1.902 37 A HA -0.130 4.192 4.320 0.003 0.000 0.217 37 A C 2.098 179.628 177.584 -0.091 0.000 1.181 37 A CA 1.219 53.150 52.037 -0.177 0.000 0.623 37 A CB -0.529 18.332 19.000 -0.231 0.000 0.818 37 A HN 0.168 nan 8.150 nan 0.000 0.443 38 I N -0.703 119.825 120.570 -0.071 0.000 2.315 38 I HA -0.291 3.881 4.170 0.003 0.000 0.248 38 I C 2.775 178.829 176.117 -0.105 0.000 1.117 38 I CA 1.292 62.575 61.300 -0.029 0.000 1.404 38 I CB -0.453 37.546 38.000 -0.001 0.000 1.071 38 I HN 0.454 nan 8.210 nan 0.000 0.419 39 Q N 0.939 120.565 119.800 -0.290 0.000 2.061 39 Q HA -0.248 4.094 4.340 0.003 0.000 0.204 39 Q C 2.241 177.673 176.000 -0.946 0.000 0.984 39 Q CA 1.704 57.031 55.803 -0.794 0.000 0.846 39 Q CB -0.074 28.276 28.738 -0.646 0.000 0.902 39 Q HN 0.455 nan 8.270 nan 0.000 0.421 40 K N -0.283 119.887 120.400 -0.384 0.000 2.063 40 K HA -0.175 4.147 4.320 0.003 0.000 0.208 40 K C 1.108 177.677 176.600 -0.052 0.000 1.048 40 K CA 0.860 57.064 56.287 -0.138 0.000 0.928 40 K CB -0.363 32.133 32.500 -0.007 0.000 0.713 40 K HN 0.133 nan 8.250 nan 0.000 0.442 44 T N -3.211 111.460 114.554 0.195 0.000 2.678 44 T HA 0.349 4.701 4.350 0.003 0.000 0.260 44 T C 1.303 176.079 174.700 0.126 0.000 0.932 44 T CA 0.365 62.514 62.100 0.082 0.000 1.043 44 T CB 1.135 69.979 68.868 -0.040 0.000 1.413 44 T HN -0.077 nan 8.240 nan 0.000 0.568 45 S N -0.855 114.906 115.700 0.102 0.000 2.489 45 S HA 0.155 4.626 4.470 0.003 0.000 0.228 45 S C 2.036 176.708 174.600 0.121 0.000 0.995 45 S CA 0.680 58.995 58.200 0.191 0.000 0.934 45 S CB -1.056 62.281 63.200 0.228 0.000 0.771 45 S HN 1.086 nan 8.310 nan 0.000 0.522 46 G N 0.825 109.619 108.800 -0.011 0.000 2.920 46 G HA2 0.456 4.418 3.960 0.003 0.000 0.208 46 G HA3 0.456 4.418 3.960 0.003 0.000 0.208 46 G C 0.498 175.366 174.900 -0.053 0.000 1.159 46 G CA 0.084 45.136 45.100 -0.079 0.000 0.784 46 G HN 0.700 nan 8.290 nan 0.000 0.535 47 G N -0.029 108.811 108.800 0.066 0.000 2.521 47 G HA2 0.621 4.583 3.960 0.003 0.000 0.323 47 G HA3 0.621 4.583 3.960 0.003 0.000 0.323 47 G C -2.605 172.349 174.900 0.090 0.000 1.211 47 G CA -1.304 43.876 45.100 0.133 0.000 0.979 47 G HN -0.005 nan 8.290 nan 0.000 0.490 48 P HA 0.145 nan 4.420 nan 0.000 0.272 48 P C 0.577 177.733 177.300 -0.240 0.000 1.240 48 P CA 0.086 63.140 63.100 -0.077 0.000 0.791 48 P CB 1.112 32.825 31.700 0.021 0.000 0.978 49 T N -3.848 110.402 114.554 -0.506 0.000 3.003 49 T HA 0.215 4.567 4.350 0.003 0.000 0.261 49 T C 0.040 174.490 174.700 -0.416 0.000 1.003 49 T CA -0.094 61.408 62.100 -0.997 0.000 0.917 49 T CB -0.320 67.674 68.868 -1.457 0.000 1.084 49 T HN 0.506 nan 8.240 nan 0.000 0.522 50 D N -1.518 118.779 120.400 -0.171 0.000 2.610 50 D HA 0.160 4.802 4.640 0.003 0.000 0.271 50 D C 0.484 176.834 176.300 0.083 0.000 1.174 50 D CA -1.221 52.769 54.000 -0.017 0.000 0.949 50 D CB 0.150 40.923 40.800 -0.044 0.000 1.430 50 D HN 0.028 nan 8.370 nan 0.000 0.467 51 W N 0.458 121.735 121.300 -0.038 0.000 2.381 51 W HA -0.164 4.497 4.660 0.001 0.000 0.301 51 W C 1.632 178.170 176.519 0.032 0.000 1.205 51 W CA 1.553 58.889 57.345 -0.014 0.000 1.285 51 W CB 0.196 29.642 29.460 -0.023 0.000 1.133 51 W HN 0.652 nan 8.180 nan 0.000 0.521 52 Q N 0.419 120.152 119.800 -0.111 0.000 2.077 52 Q HA -0.256 4.086 4.340 0.003 0.000 0.206 52 Q C 1.646 177.512 176.000 -0.224 0.000 0.989 52 Q CA 2.351 58.041 55.803 -0.188 0.000 0.853 52 Q CB -0.290 28.415 28.738 -0.055 0.000 0.907 52 Q HN 0.124 nan 8.270 nan 0.000 0.418 53 D N -0.831 119.474 120.400 -0.157 0.000 2.162 53 D HA -0.068 4.574 4.640 0.003 0.000 0.203 53 D C 1.853 178.091 176.300 -0.104 0.000 0.967 53 D CA 1.398 55.321 54.000 -0.127 0.000 0.840 53 D CB -0.326 40.405 40.800 -0.114 0.000 0.972 53 D HN 0.241 nan 8.370 nan 0.000 0.482 54 T N 0.948 115.452 114.554 -0.082 0.000 2.684 54 T HA -0.187 4.165 4.350 0.003 0.000 0.267 54 T C 1.887 176.580 174.700 -0.011 0.000 1.036 54 T CA 1.374 63.525 62.100 0.085 0.000 1.148 54 T CB -0.060 68.865 68.868 0.094 0.000 0.863 54 T HN 0.119 nan 8.240 nan 0.000 0.436 55 K N 0.639 120.729 120.400 -0.517 0.000 2.032 55 K HA -0.099 4.223 4.320 0.003 0.000 0.209 55 K C 2.559 179.084 176.600 -0.125 0.000 1.048 55 K CA 1.280 57.295 56.287 -0.452 0.000 0.927 55 K CB -0.080 31.978 32.500 -0.735 0.000 0.712 55 K HN 0.123 nan 8.250 nan 0.000 0.441 56 R N 0.303 120.721 120.500 -0.137 0.000 2.081 56 R HA -0.097 4.245 4.340 0.003 0.000 0.235 56 R C 2.132 178.395 176.300 -0.062 0.000 1.131 56 R CA 1.387 57.439 56.100 -0.081 0.000 0.960 56 R CB -0.068 30.177 30.300 -0.093 0.000 0.856 56 R HN 0.184 nan 8.270 nan 0.000 0.436 57 I N -0.047 120.476 120.570 -0.080 0.000 2.193 57 I HA -0.216 3.956 4.170 0.003 0.000 0.240 57 I C 1.973 177.958 176.117 -0.221 0.000 1.084 57 I CA 1.455 62.640 61.300 -0.191 0.000 1.365 57 I CB -0.969 36.858 38.000 -0.288 0.000 1.064 57 I HN 0.123 nan 8.210 nan 0.000 0.410 58 F N 1.159 121.134 119.950 0.042 0.000 2.206 58 F HA -0.003 4.525 4.527 0.002 0.000 0.298 58 F C 2.626 178.499 175.800 0.123 0.000 1.090 58 F CA 1.212 59.290 58.000 0.130 0.000 1.323 58 F CB -1.160 38.015 39.000 0.292 0.000 1.028 58 F HN 0.059 nan 8.300 nan 0.000 0.492 59 G N -0.140 108.791 108.800 0.218 0.000 2.440 59 G HA2 -0.198 3.764 3.960 0.003 0.000 0.218 59 G HA3 -0.198 3.764 3.960 0.003 0.000 0.218 59 G C 2.053 176.985 174.900 0.054 0.000 1.154 59 G CA 0.908 46.076 45.100 0.113 0.000 0.767 59 G HN 0.497 nan 8.290 nan 0.000 0.552 60 G N 1.004 109.814 108.800 0.015 0.000 2.418 60 G HA2 -0.151 3.811 3.960 0.003 0.000 0.217 60 G HA3 -0.151 3.811 3.960 0.003 0.000 0.217 60 G C 1.773 176.668 174.900 -0.008 0.000 1.158 60 G CA 0.768 45.864 45.100 -0.006 0.000 0.771 60 G HN 0.443 nan 8.290 nan 0.000 0.545 61 I N 0.353 120.891 120.570 -0.053 0.000 2.208 61 I HA -0.168 4.004 4.170 0.003 0.000 0.245 61 I C 2.713 178.694 176.117 -0.227 0.000 1.097 61 I CA 0.741 61.932 61.300 -0.181 0.000 1.363 61 I CB -0.197 37.656 38.000 -0.246 0.000 1.051 61 I HN 0.141 nan 8.210 nan 0.000 0.413 62 L N 0.131 121.333 121.223 -0.036 0.000 2.056 62 L HA -0.230 4.111 4.340 0.003 0.000 0.207 62 L C 2.210 179.104 176.870 0.040 0.000 1.078 62 L CA 1.243 56.075 54.840 -0.014 0.000 0.749 62 L CB -0.704 41.344 42.059 -0.019 0.000 0.901 62 L HN 0.242 nan 8.230 nan 0.000 0.433 63 D N 0.065 120.488 120.400 0.038 0.000 2.104 63 D HA -0.214 4.428 4.640 0.003 0.000 0.194 63 D C 2.048 178.402 176.300 0.090 0.000 0.994 63 D CA 1.208 55.238 54.000 0.050 0.000 0.830 63 D CB -0.265 40.558 40.800 0.039 0.000 0.959 63 D HN 0.130 nan 8.370 nan 0.000 0.452 64 L N 0.024 121.320 121.223 0.123 0.000 2.017 64 L HA -0.144 4.197 4.340 0.003 0.000 0.208 64 L C 2.064 179.140 176.870 0.343 0.000 1.073 64 L CA 1.517 56.481 54.840 0.205 0.000 0.745 64 L CB -0.598 41.603 42.059 0.236 0.000 0.894 64 L HN -0.121 nan 8.230 nan 0.000 0.432 65 F N 0.530 120.545 119.950 0.108 0.000 2.171 65 F HA -0.139 4.390 4.527 0.003 0.000 0.300 65 F C 2.531 178.265 175.800 -0.110 0.000 1.090 65 F CA 1.304 59.382 58.000 0.130 0.000 1.293 65 F CB -0.951 38.184 39.000 0.224 0.000 1.013 65 F HN 0.282 nan 8.300 nan 0.000 0.486 66 E N -0.397 119.861 120.200 0.096 0.000 2.072 66 E HA -0.223 4.129 4.350 0.003 0.000 0.191 66 E C 2.056 178.626 176.600 -0.050 0.000 0.985 66 E CA 1.186 57.564 56.400 -0.037 0.000 0.801 66 E CB -0.116 29.576 29.700 -0.014 0.000 0.750 66 E HN 0.177 nan 8.360 nan 0.000 0.452 67 E N 0.580 120.786 120.200 0.011 0.000 2.051 67 E HA -0.123 4.229 4.350 0.003 0.000 0.192 67 E C 2.029 178.625 176.600 -0.006 0.000 0.991 67 E CA 1.603 58.008 56.400 0.009 0.000 0.799 67 E CB -0.650 29.074 29.700 0.040 0.000 0.748 67 E HN 0.235 nan 8.360 nan 0.000 0.449 68 G N 0.268 109.083 108.800 0.025 0.000 2.418 68 G HA2 -0.210 3.752 3.960 0.003 0.000 0.217 68 G HA3 -0.210 3.752 3.960 0.003 0.000 0.217 68 G C 1.730 176.592 174.900 -0.063 0.000 1.158 68 G CA 1.215 46.343 45.100 0.048 0.000 0.771 68 G HN 0.451 nan 8.290 nan 0.000 0.545 69 A N 1.120 123.700 122.820 -0.400 0.000 1.933 69 A HA 0.265 4.587 4.320 0.003 0.000 0.218 69 A C 2.758 180.209 177.584 -0.222 0.000 1.175 69 A CA 2.166 53.873 52.037 -0.551 0.000 0.628 69 A CB -0.652 17.826 19.000 -0.870 0.000 0.814 69 A HN 0.783 nan 8.150 nan 0.000 0.444 70 A N -0.263 122.465 122.820 -0.154 0.000 2.015 70 A HA -0.094 4.227 4.320 0.003 0.000 0.219 70 A C 1.707 179.260 177.584 -0.051 0.000 1.163 70 A CA 1.384 53.370 52.037 -0.086 0.000 0.646 70 A CB -0.335 18.627 19.000 -0.063 0.000 0.806 70 A HN 0.637 nan 8.150 nan 0.000 0.448 71 E N -1.219 118.958 120.200 -0.037 0.000 2.465 71 E HA 0.280 4.632 4.350 0.003 0.000 0.191 71 E C 0.974 177.572 176.600 -0.004 0.000 1.053 71 E CA 0.158 56.550 56.400 -0.013 0.000 0.869 71 E CB -0.050 29.650 29.700 0.000 0.000 0.977 71 E HN 0.667 nan 8.360 nan 0.000 0.483 72 G N 2.464 111.260 108.800 -0.007 0.000 2.179 72 G HA2 -0.295 3.667 3.960 0.003 0.000 0.257 72 G HA3 -0.295 3.667 3.960 0.003 0.000 0.257 72 G C 0.214 175.141 174.900 0.045 0.000 1.010 72 G CA 0.244 45.354 45.100 0.016 0.000 0.736 72 G HN 0.056 nan 8.290 nan 0.000 0.513 73 K N 0.256 120.696 120.400 0.067 0.000 2.258 73 K HA 0.286 4.608 4.320 0.003 0.000 0.264 73 K C 0.921 177.576 176.600 0.091 0.000 1.007 73 K CA -0.177 56.150 56.287 0.066 0.000 0.941 73 K CB 0.784 33.323 32.500 0.066 0.000 0.966 73 K HN 0.324 nan 8.250 nan 0.000 0.480 74 K N 0.684 121.075 120.400 -0.016 0.000 2.202 74 K HA 0.039 4.361 4.320 0.003 0.000 0.264 74 K C 1.540 177.970 176.600 -0.284 0.000 1.010 74 K CA -0.475 55.730 56.287 -0.136 0.000 0.940 74 K CB 0.724 33.149 32.500 -0.125 0.000 0.983 74 K HN 0.180 nan 8.250 nan 0.000 0.475 75 V N 1.323 120.865 119.914 -0.621 0.000 2.282 75 V HA -0.301 3.820 4.120 0.003 0.000 0.249 75 V C 2.214 178.063 176.094 -0.409 0.000 1.057 75 V CA 2.485 64.317 62.300 -0.779 0.000 1.032 75 V CB -1.057 30.230 31.823 -0.894 0.000 0.645 75 V HN 1.028 nan 8.190 nan 0.000 0.447 76 T N -2.952 111.428 114.554 -0.289 0.000 3.085 76 T HA -0.113 4.239 4.350 0.003 0.000 0.263 76 T C 1.356 175.970 174.700 -0.144 0.000 1.127 76 T CA 1.023 63.006 62.100 -0.195 0.000 1.103 76 T CB -0.360 68.422 68.868 -0.144 0.000 0.921 76 T HN 0.419 nan 8.240 nan 0.000 0.510 77 D N 1.484 121.805 120.400 -0.131 0.000 2.178 77 D HA 0.046 4.688 4.640 0.003 0.000 0.202 77 D C 1.984 178.241 176.300 -0.073 0.000 0.974 77 D CA 0.705 54.657 54.000 -0.080 0.000 0.841 77 D CB -0.087 40.681 40.800 -0.054 0.000 0.953 77 D HN 0.421 nan 8.370 nan 0.000 0.478 78 L N 0.255 121.414 121.223 -0.106 0.000 2.102 78 L HA -0.031 4.311 4.340 0.003 0.000 0.202 78 L C 2.497 179.266 176.870 -0.169 0.000 1.076 78 L CA 1.468 56.256 54.840 -0.088 0.000 0.761 78 L CB -0.680 41.347 42.059 -0.053 0.000 0.921 78 L HN 0.068 nan 8.230 nan 0.000 0.444 79 T N -2.979 111.392 114.554 -0.306 0.000 3.057 79 T HA 0.381 4.733 4.350 0.003 0.000 0.254 79 T C 1.005 175.606 174.700 -0.165 0.000 1.094 79 T CA 0.334 62.138 62.100 -0.493 0.000 1.088 79 T CB 0.243 68.702 68.868 -0.680 0.000 0.934 79 T HN 0.479 nan 8.240 nan 0.000 0.497 80 G N 1.087 109.817 108.800 -0.116 0.000 2.730 80 G HA2 -0.163 3.799 3.960 0.003 0.000 0.686 80 G HA3 -0.163 3.799 3.960 0.003 0.000 0.686 80 G C 0.124 174.982 174.900 -0.071 0.000 1.343 80 G CA -0.100 44.964 45.100 -0.060 0.000 0.826 80 G HN 0.247 nan 8.290 nan 0.000 0.582 81 E N -0.400 119.769 120.200 -0.052 0.000 2.208 81 E HA -0.070 4.282 4.350 0.003 0.000 0.193 81 E C 0.803 177.377 176.600 -0.043 0.000 0.988 81 E CA 0.716 57.084 56.400 -0.053 0.000 0.828 81 E CB 0.138 29.813 29.700 -0.042 0.000 0.763 81 E HN 0.429 nan 8.360 nan 0.000 0.478 82 D N 0.902 121.286 120.400 -0.026 0.000 2.508 82 D HA -0.002 4.639 4.640 0.003 0.000 0.224 82 D C 0.876 177.171 176.300 -0.008 0.000 1.171 82 D CA -0.048 53.941 54.000 -0.019 0.000 1.006 82 D CB 0.625 41.423 40.800 -0.003 0.000 1.073 82 D HN -0.171 nan 8.370 nan 0.000 0.513 83 V N 2.980 122.871 119.914 -0.038 0.000 2.515 83 V HA -0.212 3.910 4.120 0.003 0.000 0.250 83 V C 2.527 178.607 176.094 -0.023 0.000 1.058 83 V CA 1.730 64.021 62.300 -0.015 0.000 1.064 83 V CB -0.700 31.085 31.823 -0.065 0.000 0.675 83 V HN 0.556 nan 8.190 nan 0.000 0.461 84 A N 0.336 123.059 122.820 -0.161 0.000 1.933 84 A HA -0.081 4.241 4.320 0.003 0.000 0.218 84 A C 2.437 179.975 177.584 -0.077 0.000 1.175 84 A CA 1.975 53.841 52.037 -0.285 0.000 0.628 84 A CB -0.694 18.140 19.000 -0.278 0.000 0.814 84 A HN 0.566 nan 8.150 nan 0.000 0.444 85 A N -1.046 121.770 122.820 -0.007 0.000 1.930 85 A HA -0.013 4.308 4.320 0.003 0.000 0.217 85 A C 2.017 179.630 177.584 0.049 0.000 1.175 85 A CA 1.521 53.574 52.037 0.025 0.000 0.627 85 A CB -0.712 18.307 19.000 0.032 0.000 0.815 85 A HN 0.765 nan 8.150 nan 0.000 0.443 86 F N 0.713 120.631 119.950 -0.053 0.000 2.095 86 F HA -0.255 4.273 4.527 0.002 0.000 0.298 86 F C 2.338 178.108 175.800 -0.050 0.000 1.104 86 F CA 1.811 59.786 58.000 -0.042 0.000 1.232 86 F CB -0.779 38.202 39.000 -0.032 0.000 0.987 86 F HN 0.280 nan 8.300 nan 0.000 0.475 87 C N 0.988 120.182 119.300 -0.177 0.000 2.411 87 C HA -0.181 4.281 4.460 0.003 0.000 0.279 87 C C 2.433 177.311 174.990 -0.187 0.000 1.288 87 C CA 1.175 60.044 59.018 -0.249 0.000 1.764 87 C CB -1.287 26.452 27.740 -0.001 0.000 1.974 87 C HN 0.533 nan 8.230 nan 0.000 0.498 88 D N 0.614 120.958 120.400 -0.093 0.000 2.097 88 D HA -0.100 4.542 4.640 0.003 0.000 0.195 88 D C 2.244 178.474 176.300 -0.116 0.000 0.989 88 D CA 1.084 55.046 54.000 -0.062 0.000 0.827 88 D CB -0.495 40.296 40.800 -0.016 0.000 0.966 88 D HN 0.431 nan 8.370 nan 0.000 0.456 89 E N 0.234 120.345 120.200 -0.148 0.000 2.110 89 E HA -0.100 4.251 4.350 0.003 0.000 0.193 89 E C 1.237 177.707 176.600 -0.217 0.000 0.988 89 E CA -0.009 56.301 56.400 -0.150 0.000 0.804 89 E CB -0.406 29.223 29.700 -0.119 0.000 0.745 89 E HN 0.184 nan 8.360 nan 0.000 0.458 93 D N 1.824 122.176 120.400 -0.079 0.000 2.462 93 D HA 0.160 4.802 4.640 0.003 0.000 0.221 93 D C -0.665 175.585 176.300 -0.083 0.000 1.173 93 D CA 0.233 54.190 54.000 -0.072 0.000 0.831 93 D CB 1.469 42.230 40.800 -0.064 0.000 1.001 93 D HN 0.138 nan 8.370 nan 0.000 0.499 94 T N 0.691 115.188 114.554 -0.096 0.000 2.829 94 T HA 0.183 4.535 4.350 0.003 0.000 0.280 94 T C 0.115 174.742 174.700 -0.122 0.000 0.999 94 T CA -0.618 61.415 62.100 -0.111 0.000 0.983 94 T CB 2.662 71.457 68.868 -0.121 0.000 0.968 94 T HN -0.142 nan 8.240 nan 0.000 0.446 95 K N 2.812 123.126 120.400 -0.144 0.000 2.412 95 K HA 0.218 4.540 4.320 0.003 0.000 0.281 95 K C 0.535 176.998 176.600 -0.228 0.000 1.027 95 K CA -0.168 56.014 56.287 -0.175 0.000 0.989 95 K CB 0.326 32.707 32.500 -0.199 0.000 0.935 95 K HN 0.771 nan 8.250 nan 0.000 0.475 96 T N 0.630 115.061 114.554 -0.205 0.000 2.944 96 T HA 0.291 4.643 4.350 0.003 0.000 0.284 96 T C 0.202 174.726 174.700 -0.293 0.000 1.010 96 T CA -0.877 61.097 62.100 -0.210 0.000 1.025 96 T CB 0.469 69.280 68.868 -0.094 0.000 1.079 96 T HN 0.596 nan 8.240 nan 0.000 0.516 100 K N 0.417 120.735 120.400 -0.137 0.000 2.097 100 K HA -0.074 4.248 4.320 0.003 0.000 0.206 100 K C 1.763 178.402 176.600 0.066 0.000 1.049 100 K CA 1.148 57.388 56.287 -0.078 0.000 0.933 100 K CB -0.056 32.371 32.500 -0.123 0.000 0.717 100 K HN 0.167 nan 8.250 nan 0.000 0.442 101 Y N 1.098 121.466 120.300 0.113 0.000 2.314 101 Y HA -0.052 4.500 4.550 0.003 0.000 0.293 101 Y C 2.149 178.080 175.900 0.052 0.000 1.129 101 Y CA 0.553 58.705 58.100 0.086 0.000 1.201 101 Y CB -0.471 38.039 38.460 0.084 0.000 0.999 101 Y HN -0.006 nan 8.280 nan 0.000 0.541 102 R N -0.601 120.006 120.500 0.177 0.000 2.081 102 R HA -0.125 4.217 4.340 0.003 0.000 0.235 102 R C 2.156 178.503 176.300 0.078 0.000 1.131 102 R CA 1.971 58.132 56.100 0.102 0.000 0.960 102 R CB -0.828 29.510 30.300 0.063 0.000 0.856 102 R HN 0.225 nan 8.270 nan 0.000 0.436 103 T N 1.116 115.711 114.554 0.068 0.000 2.708 103 T HA -0.190 4.162 4.350 0.003 0.000 0.266 103 T C 1.722 176.463 174.700 0.067 0.000 1.037 103 T CA 1.419 63.550 62.100 0.052 0.000 1.146 103 T CB -0.123 68.765 68.868 0.034 0.000 0.865 103 T HN 0.273 nan 8.240 nan 0.000 0.435 104 K N 0.432 120.894 120.400 0.104 0.000 2.032 104 K HA -0.133 4.189 4.320 0.003 0.000 0.209 104 K C 2.273 178.916 176.600 0.071 0.000 1.048 104 K CA 1.220 57.568 56.287 0.101 0.000 0.927 104 K CB -0.357 32.236 32.500 0.154 0.000 0.712 104 K HN 0.160 nan 8.250 nan 0.000 0.441 105 L N 1.883 123.151 121.223 0.075 0.000 1.989 105 L HA -0.207 4.134 4.340 0.003 0.000 0.211 105 L C 1.614 178.506 176.870 0.037 0.000 1.071 105 L CA 1.899 56.768 54.840 0.048 0.000 0.749 105 L CB -0.818 41.272 42.059 0.051 0.000 0.890 105 L HN 0.238 nan 8.230 nan 0.000 0.431 106 N N 0.060 118.783 118.700 0.039 0.000 2.120 106 N HA -0.175 4.567 4.740 0.003 0.000 0.188 106 N C 1.515 177.040 175.510 0.024 0.000 1.024 106 N CA 1.602 54.669 53.050 0.028 0.000 0.852 106 N CB -0.535 37.968 38.487 0.026 0.000 1.003 106 N HN 0.445 nan 8.380 nan 0.000 0.424 107 D N -0.249 120.168 120.400 0.028 0.000 2.144 107 D HA -0.063 4.579 4.640 0.003 0.000 0.200 107 D C 1.912 178.225 176.300 0.022 0.000 0.978 107 D CA 0.638 54.653 54.000 0.024 0.000 0.833 107 D CB -0.435 40.382 40.800 0.028 0.000 0.961 107 D HN 0.087 nan 8.370 nan 0.000 0.470 108 S N -0.205 115.509 115.700 0.024 0.000 2.356 108 S HA -0.093 4.378 4.470 0.003 0.000 0.223 108 S C 2.014 176.623 174.600 0.014 0.000 1.032 108 S CA 0.756 58.967 58.200 0.019 0.000 1.005 108 S CB -0.185 63.026 63.200 0.019 0.000 0.867 108 S HN 0.169 nan 8.310 nan 0.000 0.449 109 I N 0.592 121.171 120.570 0.014 0.000 2.500 109 I HA 0.133 4.305 4.170 0.003 0.000 0.252 109 I C 1.877 178.000 176.117 0.010 0.000 1.142 109 I CA 0.468 61.775 61.300 0.011 0.000 1.451 109 I CB -0.775 37.231 38.000 0.011 0.000 1.093 109 I HN 0.585 nan 8.210 nan 0.000 0.430 110 G N 1.507 110.313 108.800 0.012 0.000 2.611 110 G HA2 -0.364 3.598 3.960 0.003 0.000 0.301 110 G HA3 -0.364 3.598 3.960 0.003 0.000 0.301 110 G C 0.659 175.564 174.900 0.008 0.000 1.233 110 G CA 0.364 45.470 45.100 0.010 0.000 0.993 110 G HN 0.388 nan 8.290 nan 0.000 0.553 111 R N 1.179 121.683 120.500 0.007 0.000 2.515 111 R HA 0.235 4.576 4.340 0.003 0.000 0.294 111 R C -0.146 176.157 176.300 0.005 0.000 1.021 111 R CA -0.257 55.847 56.100 0.006 0.000 1.081 111 R CB 0.087 30.390 30.300 0.005 0.000 1.263 111 R HN 0.445 nan 8.270 nan 0.000 0.557 112 D N 0.000 120.403 120.400 0.005 0.000 6.856 112 D HA 0.000 4.642 4.640 0.003 0.000 0.175 112 D CA 0.000 54.003 54.000 0.004 0.000 0.868 112 D CB 0.000 40.803 40.800 0.004 0.000 0.688 112 D HN 0.000 nan 8.370 nan 0.000 0.683