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 1byw_1_A DATA FIRST_RESID 26 DATA SEQUENCE SRKFIIANAR VENCAVIYCN DGFCELCGYS RAEVMQRPCT CDFLHGPCTQ DATA SEQUENCE RRAAAQIAQA LLGAEERKVE IAFYRKDGSC FLCLVDVVPV KNEDGAVIMF DATA SEQUENCE ILNFEVVMEK 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.676 174.600 0.126 0.000 1.055 26 S CA 0.000 58.252 58.200 0.087 0.000 1.107 26 S CB 0.000 nan 63.200 nan 0.000 0.593 27 R N 1.545 122.146 120.500 0.168 0.000 2.643 27 R HA 0.596 4.930 4.340 -0.008 0.000 0.270 27 R C -1.510 174.983 176.300 0.322 0.000 1.061 27 R CA 0.230 56.479 56.100 0.248 0.000 1.107 27 R CB -0.106 30.359 30.300 0.274 0.000 0.999 27 R HN 0.462 nan 8.270 nan 0.000 0.460 28 K N 2.623 123.258 120.400 0.391 0.000 2.613 28 K HA 0.347 4.662 4.320 -0.008 0.000 0.248 28 K C -1.217 175.733 176.600 0.583 0.000 0.959 28 K CA -0.417 56.109 56.287 0.398 0.000 0.855 28 K CB 1.310 34.004 32.500 0.324 0.000 1.143 28 K HN 0.614 nan 8.250 nan 0.000 0.437 29 F N 1.352 121.493 119.950 0.317 0.000 2.692 29 F HA 0.794 5.315 4.527 -0.010 0.000 0.320 29 F C -1.186 174.701 175.800 0.145 0.000 1.123 29 F CA -1.607 56.574 58.000 0.302 0.000 0.961 29 F CB 1.111 40.252 39.000 0.236 0.000 1.383 29 F HN 0.301 nan 8.300 nan 0.000 0.483 30 I N -0.474 120.239 120.570 0.238 0.000 2.827 30 I HA 0.697 4.862 4.170 -0.008 0.000 0.298 30 I C -1.897 174.388 176.117 0.279 0.000 1.235 30 I CA -1.073 60.240 61.300 0.022 0.000 1.021 30 I CB 2.496 40.312 38.000 -0.307 0.000 1.259 30 I HN 0.661 nan 8.210 nan 0.000 0.427 31 I N 3.950 124.690 120.570 0.282 0.000 2.378 31 I HA 0.759 4.924 4.170 -0.008 0.000 0.291 31 I C 0.225 176.456 176.117 0.190 0.000 0.992 31 I CA -0.391 61.070 61.300 0.268 0.000 1.154 31 I CB 1.855 40.016 38.000 0.269 0.000 1.315 31 I HN 0.839 nan 8.210 nan 0.000 0.448 32 A N 4.824 127.768 122.820 0.207 0.000 2.320 32 A HA 0.553 4.868 4.320 -0.008 0.000 0.334 32 A C -0.465 177.239 177.584 0.201 0.000 1.147 32 A CA -0.626 51.522 52.037 0.185 0.000 0.820 32 A CB 0.965 20.074 19.000 0.182 0.000 1.218 32 A HN 0.643 nan 8.150 nan 0.000 0.482 33 N N 1.374 120.167 118.700 0.155 0.000 2.469 33 N HA 0.339 5.074 4.740 -0.008 0.000 0.239 33 N C 0.913 176.524 175.510 0.168 0.000 1.053 33 N CA 0.349 53.477 53.050 0.129 0.000 0.937 33 N CB 1.152 39.690 38.487 0.086 0.000 1.163 33 N HN 0.608 nan 8.380 nan 0.000 0.509 34 A N 3.172 126.110 122.820 0.196 0.000 2.019 34 A HA -0.113 4.202 4.320 -0.008 0.000 0.219 34 A C 1.740 179.406 177.584 0.137 0.000 1.164 34 A CA 0.916 53.097 52.037 0.241 0.000 0.644 34 A CB -0.015 19.025 19.000 0.066 0.000 0.805 34 A HN 0.500 nan 8.150 nan 0.000 0.449 35 R N -0.649 119.899 120.500 0.080 0.000 2.849 35 R HA 0.363 4.698 4.340 -0.008 0.000 0.238 35 R C -0.576 175.757 176.300 0.055 0.000 1.403 35 R CA 0.544 56.677 56.100 0.055 0.000 1.303 35 R CB -1.639 28.680 30.300 0.033 0.000 1.191 35 R HN 0.355 nan 8.270 nan 0.000 0.533 36 V N -2.474 117.482 119.914 0.070 0.000 3.114 36 V HA 0.466 4.580 4.120 -0.008 0.000 0.308 36 V C 1.402 177.530 176.094 0.056 0.000 1.168 36 V CA -0.336 61.998 62.300 0.055 0.000 1.015 36 V CB 1.826 33.681 31.823 0.053 0.000 1.050 36 V HN 0.285 nan 8.190 nan 0.000 0.433 37 E N 1.867 122.091 120.200 0.040 0.000 2.106 37 E HA -0.199 4.146 4.350 -0.008 0.000 0.192 37 E C 1.259 177.876 176.600 0.029 0.000 0.984 37 E CA 1.735 58.156 56.400 0.034 0.000 0.806 37 E CB -0.427 29.289 29.700 0.026 0.000 0.750 37 E HN 0.924 nan 8.360 nan 0.000 0.458 38 N N -1.157 117.560 118.700 0.028 0.000 2.280 38 N HA 0.063 4.798 4.740 -0.008 0.000 0.192 38 N C 0.255 175.777 175.510 0.019 0.000 1.109 38 N CA 0.312 53.374 53.050 0.019 0.000 0.855 38 N CB -0.572 37.926 38.487 0.018 0.000 0.974 38 N HN 0.366 nan 8.380 nan 0.000 0.482 39 C N 0.712 120.035 119.300 0.038 0.000 4.235 39 C HA -0.133 4.322 4.460 -0.008 0.000 0.301 39 C C 1.109 176.128 174.990 0.049 0.000 1.409 39 C CA -0.237 58.814 59.018 0.055 0.000 2.024 39 C CB -3.018 24.720 27.740 -0.004 0.000 1.286 39 C HN 0.725 nan 8.230 nan 0.000 0.746 40 A N 0.318 123.167 122.820 0.047 0.000 2.584 40 A HA 0.330 4.645 4.320 -0.008 0.000 0.239 40 A C 0.499 178.112 177.584 0.049 0.000 1.043 40 A CA 0.552 52.612 52.037 0.040 0.000 0.756 40 A CB 0.351 19.372 19.000 0.034 0.000 0.963 40 A HN 1.134 nan 8.150 nan 0.000 0.511 41 V N 4.799 124.733 119.914 0.034 0.000 2.450 41 V HA -0.002 4.113 4.120 -0.008 0.000 0.281 41 V C 1.423 177.540 176.094 0.039 0.000 1.019 41 V CA 1.041 63.358 62.300 0.029 0.000 1.062 41 V CB 0.108 31.922 31.823 -0.015 0.000 0.979 41 V HN 0.778 nan 8.190 nan 0.000 0.477 42 I N 2.840 123.459 120.570 0.080 0.000 3.883 42 I HA 0.425 4.589 4.170 -0.008 0.000 0.326 42 I C 0.133 176.354 176.117 0.173 0.000 1.283 42 I CA 0.133 61.494 61.300 0.101 0.000 1.161 42 I CB 0.085 38.147 38.000 0.103 0.000 1.012 42 I HN 0.547 nan 8.210 nan 0.000 0.421 43 Y N 1.924 122.214 120.300 -0.017 0.000 2.598 43 Y HA 0.466 5.010 4.550 -0.009 0.000 0.333 43 Y C -1.677 174.149 175.900 -0.123 0.000 1.196 43 Y CA -1.650 56.424 58.100 -0.044 0.000 1.145 43 Y CB 1.190 39.647 38.460 -0.005 0.000 1.349 43 Y HN 0.274 nan 8.280 nan 0.000 0.469 44 C N 4.676 123.311 119.300 -1.107 0.000 2.752 44 C HA 0.636 5.091 4.460 -0.008 0.000 0.360 44 C C -0.788 173.543 174.990 -1.099 0.000 1.081 44 C CA -0.907 57.588 59.018 -0.872 0.000 1.272 44 C CB 0.361 27.841 27.740 -0.432 0.000 1.754 44 C HN 0.975 nan 8.230 nan 0.000 0.483 45 N N 1.518 119.677 118.700 -0.903 0.000 2.381 45 N HA 0.119 4.854 4.740 -0.008 0.000 0.254 45 N C 0.453 175.832 175.510 -0.219 0.000 1.264 45 N CA 0.229 52.971 53.050 -0.513 0.000 0.942 45 N CB 0.484 38.695 38.487 -0.459 0.000 1.190 45 N HN 0.711 nan 8.380 nan 0.000 0.495 46 D N 0.441 120.782 120.400 -0.099 0.000 2.158 46 D HA -0.089 4.546 4.640 -0.008 0.000 0.197 46 D C 1.781 178.069 176.300 -0.020 0.000 0.995 46 D CA 1.876 55.849 54.000 -0.045 0.000 0.846 46 D CB -0.773 40.022 40.800 -0.009 0.000 0.941 46 D HN 0.820 nan 8.370 nan 0.000 0.456 47 G N -0.107 108.703 108.800 0.015 0.000 2.446 47 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.217 47 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.217 47 G C 1.512 176.430 174.900 0.031 0.000 1.168 47 G CA 0.572 45.698 45.100 0.043 0.000 0.771 47 G HN 0.288 nan 8.290 nan 0.000 0.551 48 F N 1.375 121.259 119.950 -0.110 0.000 2.075 48 F HA -0.148 4.373 4.527 -0.010 0.000 0.297 48 F C 2.815 178.532 175.800 -0.139 0.000 1.113 48 F CA 1.567 59.471 58.000 -0.160 0.000 1.218 48 F CB -0.705 38.146 39.000 -0.247 0.000 0.984 48 F HN 0.210 nan 8.300 nan 0.000 0.472 49 C N 0.814 120.062 119.300 -0.088 0.000 2.401 49 C HA -0.229 4.226 4.460 -0.008 0.000 0.276 49 C C 2.682 177.565 174.990 -0.178 0.000 1.233 49 C CA 1.623 60.560 59.018 -0.134 0.000 1.753 49 C CB -1.385 26.332 27.740 -0.039 0.000 2.029 49 C HN 0.559 nan 8.230 nan 0.000 0.478 50 E N 0.051 120.165 120.200 -0.143 0.000 2.150 50 E HA -0.175 4.170 4.350 -0.008 0.000 0.193 50 E C 1.994 178.480 176.600 -0.190 0.000 0.985 50 E CA 0.783 57.103 56.400 -0.134 0.000 0.814 50 E CB -0.208 29.438 29.700 -0.090 0.000 0.752 50 E HN 0.586 nan 8.360 nan 0.000 0.466 51 L N 0.938 122.008 121.223 -0.255 0.000 2.005 51 L HA -0.160 4.175 4.340 -0.008 0.000 0.207 51 L C 2.496 179.130 176.870 -0.393 0.000 1.072 51 L CA 1.853 56.486 54.840 -0.345 0.000 0.744 51 L CB -0.428 41.437 42.059 -0.323 0.000 0.895 51 L HN 0.319 nan 8.230 nan 0.000 0.433 52 C N -1.343 117.713 119.300 -0.406 0.000 2.495 52 C HA 0.518 4.973 4.460 -0.008 0.000 0.275 52 C C 1.972 176.991 174.990 0.048 0.000 1.392 52 C CA -0.130 58.799 59.018 -0.148 0.000 1.766 52 C CB -1.093 26.446 27.740 -0.335 0.000 1.933 52 C HN 0.873 nan 8.230 nan 0.000 0.519 53 G N -1.000 107.746 108.800 -0.091 0.000 2.157 53 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.248 53 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.248 53 G C -0.351 174.417 174.900 -0.221 0.000 0.979 53 G CA 0.421 45.435 45.100 -0.142 0.000 0.650 53 G HN 0.649 nan 8.290 nan 0.000 0.529 54 Y N 1.445 121.664 120.300 -0.135 0.000 2.387 54 Y HA 0.609 5.155 4.550 -0.007 0.000 0.330 54 Y C 1.047 176.870 175.900 -0.128 0.000 1.133 54 Y CA -0.293 57.729 58.100 -0.130 0.000 1.152 54 Y CB 1.688 40.058 38.460 -0.150 0.000 1.215 54 Y HN 0.364 nan 8.280 nan 0.000 0.466 55 S N 2.244 117.951 115.700 0.012 0.000 2.617 55 S HA 0.247 4.712 4.470 -0.008 0.000 0.269 55 S C 1.286 175.872 174.600 -0.022 0.000 1.292 55 S CA -0.732 57.454 58.200 -0.025 0.000 1.010 55 S CB 1.270 64.442 63.200 -0.047 0.000 0.944 55 S HN 0.876 nan 8.310 nan 0.000 0.536 56 R N 1.221 121.696 120.500 -0.042 0.000 2.117 56 R HA -0.151 4.184 4.340 -0.008 0.000 0.243 56 R C 2.231 178.492 176.300 -0.065 0.000 1.143 56 R CA 1.710 57.772 56.100 -0.064 0.000 0.968 56 R CB -1.078 29.168 30.300 -0.090 0.000 0.863 56 R HN 0.864 nan 8.270 nan 0.000 0.444 57 A N 0.670 123.456 122.820 -0.056 0.000 1.972 57 A HA -0.162 4.152 4.320 -0.008 0.000 0.219 57 A C 1.815 179.357 177.584 -0.070 0.000 1.169 57 A CA 1.567 53.572 52.037 -0.054 0.000 0.635 57 A CB -0.299 18.675 19.000 -0.044 0.000 0.810 57 A HN 0.559 nan 8.150 nan 0.000 0.446 58 E N -0.386 119.765 120.200 -0.082 0.000 2.046 58 E HA -0.078 4.267 4.350 -0.008 0.000 0.190 58 E C 1.955 178.417 176.600 -0.229 0.000 0.982 58 E CA 1.152 57.473 56.400 -0.132 0.000 0.800 58 E CB -0.250 29.396 29.700 -0.089 0.000 0.756 58 E HN 0.387 nan 8.360 nan 0.000 0.449 59 V N 1.511 121.308 119.914 -0.196 0.000 2.358 59 V HA -0.165 3.950 4.120 -0.008 0.000 0.246 59 V C 1.273 177.307 176.094 -0.099 0.000 1.047 59 V CA 0.785 62.981 62.300 -0.173 0.000 1.035 59 V CB -0.404 31.435 31.823 0.027 0.000 0.658 59 V HN 0.325 nan 8.190 nan 0.000 0.452 60 M N 1.174 120.724 119.600 -0.082 0.000 2.240 60 M HA -0.016 4.459 4.480 -0.008 0.000 0.346 60 M C 1.012 177.287 176.300 -0.041 0.000 1.236 60 M CA 0.855 56.122 55.300 -0.054 0.000 0.986 60 M CB -0.259 32.313 32.600 -0.046 0.000 1.786 60 M HN 0.470 nan 8.290 nan 0.000 0.457 61 Q N -0.382 119.409 119.800 -0.016 0.000 2.416 61 Q HA -0.205 4.130 4.340 -0.008 0.000 0.235 61 Q C -0.466 175.532 176.000 -0.003 0.000 0.773 61 Q CA 1.129 56.930 55.803 -0.005 0.000 1.286 61 Q CB -1.183 27.549 28.738 -0.009 0.000 1.556 61 Q HN 0.721 nan 8.270 nan 0.000 0.650 62 R N 0.494 120.994 120.500 -0.000 0.000 2.598 62 R HA 0.443 4.778 4.340 -0.008 0.000 0.279 62 R C -2.293 174.037 176.300 0.051 0.000 0.984 62 R CA -2.068 54.047 56.100 0.025 0.000 0.999 62 R CB 0.749 31.067 30.300 0.031 0.000 1.114 62 R HN -0.186 nan 8.270 nan 0.000 0.493 63 P HA -0.091 nan 4.420 nan 0.000 0.258 63 P C 0.896 178.207 177.300 0.019 0.000 1.172 63 P CA 0.124 63.238 63.100 0.023 0.000 0.762 63 P CB 0.195 31.901 31.700 0.010 0.000 0.764 64 C N 1.342 120.643 119.300 0.002 0.000 2.434 64 C HA -0.098 4.357 4.460 -0.008 0.000 0.298 64 C C 1.910 176.897 174.990 -0.005 0.000 1.495 64 C CA 1.042 60.059 59.018 -0.002 0.000 1.756 64 C CB -2.255 25.476 27.740 -0.015 0.000 1.647 64 C HN 0.598 nan 8.230 nan 0.000 0.579 65 T N -3.344 111.191 114.554 -0.032 0.000 3.113 65 T HA 0.053 4.398 4.350 -0.008 0.000 0.256 65 T C 0.748 175.382 174.700 -0.110 0.000 1.131 65 T CA 0.631 62.723 62.100 -0.015 0.000 1.074 65 T CB -1.311 67.555 68.868 -0.003 0.000 0.944 65 T HN 0.852 nan 8.240 nan 0.000 0.516 66 C N 3.110 122.269 119.300 -0.236 0.000 3.514 66 C HA -0.113 4.342 4.460 -0.008 0.000 0.286 66 C C 1.175 175.573 174.990 -0.987 0.000 1.302 66 C CA 0.035 58.623 59.018 -0.717 0.000 2.239 66 C CB -2.630 24.634 27.740 -0.793 0.000 1.429 66 C HN 0.594 nan 8.230 nan 0.000 0.565 67 D N 0.686 120.676 120.400 -0.684 0.000 2.264 67 D HA -0.090 4.545 4.640 -0.008 0.000 0.208 67 D C 1.453 177.430 176.300 -0.538 0.000 0.966 67 D CA 1.568 55.083 54.000 -0.807 0.000 0.864 67 D CB -0.130 40.493 40.800 -0.296 0.000 0.933 67 D HN 0.841 nan 8.370 nan 0.000 0.499 68 F N -0.295 119.444 119.950 -0.352 0.000 2.641 68 F HA 0.088 4.612 4.527 -0.005 0.000 0.298 68 F C 1.759 177.405 175.800 -0.257 0.000 1.146 68 F CA 0.291 58.118 58.000 -0.288 0.000 1.464 68 F CB -0.663 38.087 39.000 -0.415 0.000 1.101 68 F HN -0.143 nan 8.300 nan 0.000 0.585 69 L N -0.382 120.413 121.223 -0.714 0.000 2.585 69 L HA 0.187 4.522 4.340 -0.008 0.000 0.226 69 L C 0.612 177.550 176.870 0.113 0.000 1.113 69 L CA -0.049 54.542 54.840 -0.414 0.000 0.876 69 L CB -0.695 40.734 42.059 -1.049 0.000 1.072 69 L HN 0.189 nan 8.230 nan 0.000 0.468 70 H N -0.462 118.629 119.070 0.035 0.000 2.615 70 H HA 0.429 4.982 4.556 -0.005 0.000 0.363 70 H C 0.358 175.758 175.328 0.120 0.000 1.148 70 H CA -0.058 56.095 56.048 0.174 0.000 1.401 70 H CB 1.245 31.061 29.762 0.091 0.000 1.461 70 H HN 0.151 nan 8.280 nan 0.000 0.588 71 G N 1.002 109.935 108.800 0.221 0.000 2.650 71 G HA2 0.124 4.079 3.960 -0.008 0.000 0.310 71 G HA3 0.124 4.079 3.960 -0.008 0.000 0.310 71 G C -2.140 172.681 174.900 -0.133 0.000 1.270 71 G CA -0.867 44.070 45.100 -0.272 0.000 0.810 71 G HN 0.333 nan 8.290 nan 0.000 0.493 72 P HA -0.043 nan 4.420 nan 0.000 0.214 72 P C 1.860 179.215 177.300 0.092 0.000 1.169 72 P CA 1.620 64.695 63.100 -0.043 0.000 0.908 72 P CB 0.079 31.752 31.700 -0.045 0.000 0.791 73 C N -1.977 117.481 119.300 0.264 0.000 2.472 73 C HA 0.028 4.483 4.460 -0.008 0.000 0.278 73 C C 0.782 175.816 174.990 0.073 0.000 1.447 73 C CA 0.599 59.710 59.018 0.155 0.000 1.773 73 C CB -1.773 26.045 27.740 0.130 0.000 1.793 73 C HN 0.265 nan 8.230 nan 0.000 0.544 74 T N 2.435 117.062 114.554 0.122 0.000 2.758 74 T HA 0.019 4.364 4.350 -0.008 0.000 0.281 74 T C -0.006 174.636 174.700 -0.097 0.000 0.963 74 T CA 0.593 62.675 62.100 -0.030 0.000 1.201 74 T CB 0.019 68.860 68.868 -0.045 0.000 0.906 74 T HN 0.530 nan 8.240 nan 0.000 0.528 75 Q N 1.794 121.520 119.800 -0.124 0.000 2.304 75 Q HA 0.330 4.665 4.340 -0.008 0.000 0.260 75 Q C 1.892 177.817 176.000 -0.125 0.000 0.965 75 Q CA -0.405 55.335 55.803 -0.105 0.000 0.898 75 Q CB 0.588 29.268 28.738 -0.097 0.000 1.196 75 Q HN 0.771 nan 8.270 nan 0.000 0.402 76 R N 2.270 122.716 120.500 -0.091 0.000 2.120 76 R HA -0.188 4.147 4.340 -0.008 0.000 0.234 76 R C 2.153 178.412 176.300 -0.069 0.000 1.123 76 R CA 2.165 58.218 56.100 -0.079 0.000 0.975 76 R CB -1.528 28.743 30.300 -0.048 0.000 0.866 76 R HN 0.737 nan 8.270 nan 0.000 0.446 77 R N 0.061 120.523 120.500 -0.064 0.000 2.090 77 R HA 0.389 4.724 4.340 -0.008 0.000 0.228 77 R C 2.788 179.048 176.300 -0.066 0.000 1.110 77 R CA 1.679 57.747 56.100 -0.054 0.000 0.973 77 R CB -1.275 28.997 30.300 -0.047 0.000 0.869 77 R HN 0.792 nan 8.270 nan 0.000 0.440 78 A N 0.795 123.560 122.820 -0.092 0.000 1.930 78 A HA 0.279 4.594 4.320 -0.008 0.000 0.217 78 A C 2.770 180.293 177.584 -0.102 0.000 1.175 78 A CA 1.748 53.719 52.037 -0.111 0.000 0.627 78 A CB -0.694 18.212 19.000 -0.156 0.000 0.815 78 A HN 0.846 nan 8.150 nan 0.000 0.443 79 A N -0.142 122.611 122.820 -0.111 0.000 1.872 79 A HA 0.252 4.567 4.320 -0.008 0.000 0.214 79 A C 2.504 180.078 177.584 -0.016 0.000 1.187 79 A CA 1.807 53.805 52.037 -0.066 0.000 0.614 79 A CB -1.040 17.875 19.000 -0.142 0.000 0.826 79 A HN 1.023 nan 8.150 nan 0.000 0.442 80 A N -0.731 122.072 122.820 -0.029 0.000 1.940 80 A HA -0.238 4.077 4.320 -0.008 0.000 0.219 80 A C 2.111 179.683 177.584 -0.019 0.000 1.176 80 A CA 1.857 53.884 52.037 -0.016 0.000 0.631 80 A CB -0.567 18.421 19.000 -0.019 0.000 0.814 80 A HN 0.637 nan 8.150 nan 0.000 0.446 81 Q N -0.558 119.224 119.800 -0.029 0.000 2.084 81 Q HA -0.090 4.245 4.340 -0.008 0.000 0.202 81 Q C 1.976 177.958 176.000 -0.030 0.000 0.978 81 Q CA 1.650 57.435 55.803 -0.030 0.000 0.844 81 Q CB -0.284 28.430 28.738 -0.039 0.000 0.898 81 Q HN 0.763 nan 8.270 nan 0.000 0.426 82 I N 0.112 120.664 120.570 -0.030 0.000 2.315 82 I HA -0.260 3.904 4.170 -0.008 0.000 0.248 82 I C 2.292 178.380 176.117 -0.048 0.000 1.117 82 I CA 0.827 62.107 61.300 -0.034 0.000 1.404 82 I CB -0.386 37.617 38.000 0.004 0.000 1.071 82 I HN 0.192 nan 8.210 nan 0.000 0.419 83 A N 0.566 123.370 122.820 -0.026 0.000 1.873 83 A HA -0.259 4.056 4.320 -0.008 0.000 0.215 83 A C 2.508 180.067 177.584 -0.042 0.000 1.186 83 A CA 2.216 54.232 52.037 -0.035 0.000 0.616 83 A CB -1.131 17.866 19.000 -0.005 0.000 0.823 83 A HN 0.444 nan 8.150 nan 0.000 0.442 84 Q N -0.795 118.990 119.800 -0.024 0.000 2.061 84 Q HA 0.006 4.341 4.340 -0.008 0.000 0.204 84 Q C 2.496 178.492 176.000 -0.006 0.000 0.984 84 Q CA 2.811 58.608 55.803 -0.011 0.000 0.846 84 Q CB -1.466 27.269 28.738 -0.006 0.000 0.902 84 Q HN 1.216 nan 8.270 nan 0.000 0.421 85 A N 0.633 123.443 122.820 -0.017 0.000 1.892 85 A HA -0.100 4.215 4.320 -0.008 0.000 0.218 85 A C 2.441 180.030 177.584 0.008 0.000 1.188 85 A CA 1.720 53.761 52.037 0.006 0.000 0.631 85 A CB -0.560 18.433 19.000 -0.011 0.000 0.822 85 A HN 0.644 nan 8.150 nan 0.000 0.447 86 L N -0.823 120.305 121.223 -0.159 0.000 2.083 86 L HA -0.169 4.166 4.340 -0.008 0.000 0.209 86 L C 2.623 179.471 176.870 -0.037 0.000 1.083 86 L CA 0.821 55.406 54.840 -0.425 0.000 0.752 86 L CB -0.545 41.185 42.059 -0.547 0.000 0.899 86 L HN 0.388 nan 8.230 nan 0.000 0.433 87 L N -0.278 120.946 121.223 0.002 0.000 1.988 87 L HA -0.112 4.223 4.340 -0.008 0.000 0.207 87 L C 2.141 179.075 176.870 0.106 0.000 1.071 87 L CA 1.731 56.605 54.840 0.057 0.000 0.744 87 L CB -0.898 41.177 42.059 0.026 0.000 0.893 87 L HN 0.337 nan 8.230 nan 0.000 0.433 88 G N -1.539 107.315 108.800 0.090 0.000 3.327 88 G HA2 0.269 4.224 3.960 -0.008 0.000 0.240 88 G HA3 0.269 4.224 3.960 -0.008 0.000 0.240 88 G C 0.838 175.809 174.900 0.118 0.000 1.222 88 G CA 0.364 45.516 45.100 0.086 0.000 0.871 88 G HN 0.534 nan 8.290 nan 0.000 0.525 89 A N -1.849 121.105 122.820 0.223 0.000 2.640 89 A HA 0.137 4.452 4.320 -0.008 0.000 0.300 89 A C 0.657 178.335 177.584 0.157 0.000 1.499 89 A CA 1.359 53.543 52.037 0.244 0.000 0.759 89 A CB -2.243 16.797 19.000 0.067 0.000 1.048 89 A HN 1.563 nan 8.150 nan 0.000 0.450 90 E N 0.133 120.430 120.200 0.162 0.000 2.249 90 E HA 0.571 4.916 4.350 -0.008 0.000 0.280 90 E C -0.219 176.442 176.600 0.102 0.000 1.016 90 E CA 0.053 56.509 56.400 0.095 0.000 0.830 90 E CB 0.617 30.353 29.700 0.060 0.000 1.081 90 E HN 0.841 nan 8.360 nan 0.000 0.395 91 E N 1.572 121.810 120.200 0.064 0.000 2.129 91 E HA 0.384 4.729 4.350 -0.008 0.000 0.283 91 E C -0.267 176.352 176.600 0.031 0.000 1.080 91 E CA -0.141 56.290 56.400 0.052 0.000 0.867 91 E CB 0.362 30.079 29.700 0.029 0.000 1.056 91 E HN 0.482 nan 8.360 nan 0.000 0.404 92 R N 3.445 123.960 120.500 0.025 0.000 2.643 92 R HA 0.306 4.641 4.340 -0.008 0.000 0.269 92 R C -1.315 174.975 176.300 -0.016 0.000 1.037 92 R CA -0.800 55.301 56.100 0.002 0.000 0.894 92 R CB 1.275 31.575 30.300 -0.001 0.000 1.238 92 R HN 0.336 nan 8.270 nan 0.000 0.459 93 K N 2.621 123.006 120.400 -0.024 0.000 2.307 93 K HA 0.450 4.765 4.320 -0.008 0.000 0.263 93 K C -1.178 175.393 176.600 -0.049 0.000 0.973 93 K CA -0.733 55.532 56.287 -0.037 0.000 0.846 93 K CB 2.238 34.723 32.500 -0.026 0.000 1.100 93 K HN 0.208 nan 8.250 nan 0.000 0.438 94 V N 2.324 122.196 119.914 -0.070 0.000 2.531 94 V HA 0.215 4.330 4.120 -0.008 0.000 0.301 94 V C -0.384 175.639 176.094 -0.117 0.000 1.034 94 V CA -0.941 61.307 62.300 -0.086 0.000 0.865 94 V CB 1.709 33.478 31.823 -0.089 0.000 0.995 94 V HN 0.734 nan 8.190 nan 0.000 0.424 95 E N 4.051 124.180 120.200 -0.117 0.000 2.152 95 E HA 0.606 4.951 4.350 -0.008 0.000 0.285 95 E C -1.096 175.371 176.600 -0.221 0.000 1.043 95 E CA -0.204 56.110 56.400 -0.143 0.000 0.839 95 E CB 1.144 30.785 29.700 -0.099 0.000 1.069 95 E HN 0.685 nan 8.360 nan 0.000 0.399 96 I N 2.986 123.338 120.570 -0.362 0.000 2.647 96 I HA 0.525 4.690 4.170 -0.008 0.000 0.295 96 I C -1.114 174.599 176.117 -0.673 0.000 1.078 96 I CA -0.867 60.122 61.300 -0.518 0.000 1.048 96 I CB 1.692 39.285 38.000 -0.677 0.000 1.239 96 I HN 0.628 nan 8.210 nan 0.000 0.421 97 A N 6.789 129.314 122.820 -0.493 0.000 2.347 97 A HA 0.557 4.871 4.320 -0.008 0.000 0.287 97 A C -1.182 176.135 177.584 -0.445 0.000 1.199 97 A CA 0.114 51.880 52.037 -0.452 0.000 0.851 97 A CB -0.270 18.572 19.000 -0.264 0.000 1.118 97 A HN 0.492 nan 8.150 nan 0.000 0.525 98 F N 0.990 120.524 119.950 -0.693 0.000 2.523 98 F HA 0.607 5.129 4.527 -0.008 0.000 0.329 98 F C -0.422 174.886 175.800 -0.820 0.000 1.061 98 F CA -1.311 56.274 58.000 -0.692 0.000 0.967 98 F CB 1.555 40.014 39.000 -0.901 0.000 1.218 98 F HN 0.501 nan 8.300 nan 0.000 0.480 99 Y N 1.369 121.692 120.300 0.038 0.000 2.350 99 Y HA 0.528 5.072 4.550 -0.011 0.000 0.338 99 Y C 0.354 176.432 175.900 0.296 0.000 0.961 99 Y CA -1.038 57.157 58.100 0.159 0.000 1.100 99 Y CB 1.504 40.046 38.460 0.136 0.000 1.179 99 Y HN 0.425 nan 8.280 nan 0.000 0.454 100 R N 1.155 121.956 120.500 0.501 0.000 2.747 100 R HA 0.189 4.524 4.340 -0.008 0.000 0.278 100 R C 1.270 177.741 176.300 0.285 0.000 1.153 100 R CA -0.690 55.644 56.100 0.389 0.000 1.206 100 R CB 0.608 31.038 30.300 0.216 0.000 1.161 100 R HN 0.645 nan 8.270 nan 0.000 0.589 101 K N 0.880 121.299 120.400 0.031 0.000 2.211 101 K HA -0.129 4.186 4.320 -0.008 0.000 0.203 101 K C 0.833 177.385 176.600 -0.080 0.000 1.050 101 K CA 1.599 57.741 56.287 -0.241 0.000 0.945 101 K CB 0.009 32.064 32.500 -0.741 0.000 0.732 101 K HN 0.591 nan 8.250 nan 0.000 0.451 102 D N -1.195 119.189 120.400 -0.026 0.000 2.336 102 D HA 0.001 4.636 4.640 -0.008 0.000 0.229 102 D C 1.078 177.417 176.300 0.064 0.000 1.061 102 D CA 0.866 54.867 54.000 0.001 0.000 0.875 102 D CB 0.144 40.941 40.800 -0.006 0.000 0.904 102 D HN 0.358 nan 8.370 nan 0.000 0.525 103 G N 0.220 109.095 108.800 0.124 0.000 2.304 103 G HA2 -0.333 3.622 3.960 -0.008 0.000 0.252 103 G HA3 -0.333 3.622 3.960 -0.008 0.000 0.252 103 G C 0.444 175.516 174.900 0.286 0.000 1.014 103 G CA 0.502 45.712 45.100 0.184 0.000 0.619 103 G HN 0.756 nan 8.290 nan 0.000 0.525 104 S N -0.227 115.600 115.700 0.213 0.000 2.558 104 S HA 0.320 4.785 4.470 -0.008 0.000 0.291 104 S C 0.670 175.416 174.600 0.243 0.000 1.306 104 S CA 0.644 58.965 58.200 0.200 0.000 1.056 104 S CB 0.537 63.819 63.200 0.137 0.000 0.836 104 S HN 1.466 nan 8.310 nan 0.000 0.504 105 C N 6.400 125.758 119.300 0.097 0.000 2.411 105 C HA 0.965 5.420 4.460 -0.008 0.000 0.330 105 C C -0.924 174.067 174.990 0.002 0.000 1.224 105 C CA -0.847 58.015 59.018 -0.259 0.000 1.770 105 C CB -0.360 27.050 27.740 -0.550 0.000 2.297 105 C HN 0.870 nan 8.230 nan 0.000 0.507 106 F N 3.915 123.734 119.950 -0.218 0.000 2.641 106 F HA 0.638 5.163 4.527 -0.004 0.000 0.308 106 F C -1.489 174.258 175.800 -0.088 0.000 1.105 106 F CA -1.415 56.527 58.000 -0.096 0.000 0.964 106 F CB 0.693 39.681 39.000 -0.019 0.000 1.294 106 F HN 0.441 nan 8.300 nan 0.000 0.442 107 L N 4.098 125.331 121.223 0.017 0.000 2.325 107 L HA 0.472 4.807 4.340 -0.008 0.000 0.284 107 L C -0.494 176.406 176.870 0.050 0.000 1.089 107 L CA -0.044 54.750 54.840 -0.076 0.000 0.836 107 L CB 0.212 42.250 42.059 -0.034 0.000 1.184 107 L HN 0.964 nan 8.230 nan 0.000 0.444 108 C N 5.966 125.207 119.300 -0.098 0.000 2.411 108 C HA 0.628 5.083 4.460 -0.008 0.000 0.330 108 C C -0.352 174.625 174.990 -0.022 0.000 1.224 108 C CA -1.085 57.997 59.018 0.107 0.000 1.770 108 C CB 0.949 28.891 27.740 0.336 0.000 2.297 108 C HN 0.802 nan 8.230 nan 0.000 0.507 109 L N 7.127 128.395 121.223 0.075 0.000 2.264 109 L HA 0.593 4.928 4.340 -0.008 0.000 0.287 109 L C -0.463 176.399 176.870 -0.013 0.000 1.039 109 L CA 0.172 55.014 54.840 0.003 0.000 0.829 109 L CB 1.027 43.100 42.059 0.023 0.000 1.211 109 L HN 0.573 nan 8.230 nan 0.000 0.427 110 V N 4.181 124.034 119.914 -0.102 0.000 2.498 110 V HA 0.287 4.402 4.120 -0.008 0.000 0.279 110 V C -0.227 175.765 176.094 -0.170 0.000 1.048 110 V CA -0.421 61.740 62.300 -0.232 0.000 0.967 110 V CB 1.310 32.995 31.823 -0.230 0.000 0.988 110 V HN 0.661 nan 8.190 nan 0.000 0.473 111 D N 3.977 124.265 120.400 -0.186 0.000 2.472 111 D HA 0.286 4.921 4.640 -0.008 0.000 0.234 111 D C -0.495 175.764 176.300 -0.068 0.000 1.088 111 D CA -0.259 53.690 54.000 -0.085 0.000 0.882 111 D CB 1.528 42.308 40.800 -0.034 0.000 1.037 111 D HN 0.267 nan 8.370 nan 0.000 0.520 112 V N 4.212 124.102 119.914 -0.040 0.000 2.387 112 V HA 0.172 4.287 4.120 -0.008 0.000 0.260 112 V C 0.395 176.553 176.094 0.106 0.000 1.054 112 V CA -0.523 61.792 62.300 0.025 0.000 0.967 112 V CB 1.039 32.862 31.823 0.001 0.000 1.036 112 V HN 0.277 nan 8.190 nan 0.000 0.481 113 V N 8.400 128.402 119.914 0.147 0.000 2.293 113 V HA 0.321 4.436 4.120 -0.008 0.000 0.275 113 V C -2.245 173.927 176.094 0.131 0.000 1.021 113 V CA -1.877 60.491 62.300 0.114 0.000 0.815 113 V CB 1.332 33.186 31.823 0.053 0.000 1.025 113 V HN 0.687 nan 8.190 nan 0.000 0.448 114 P HA 0.245 nan 4.420 nan 0.000 0.275 114 P C -0.651 176.521 177.300 -0.213 0.000 1.228 114 P CA -0.123 62.832 63.100 -0.242 0.000 0.786 114 P CB 1.028 32.609 31.700 -0.198 0.000 0.927 115 V N 3.826 123.557 119.914 -0.305 0.000 2.349 115 V HA 0.281 4.396 4.120 -0.008 0.000 0.284 115 V C 0.269 176.255 176.094 -0.181 0.000 1.014 115 V CA -0.421 61.772 62.300 -0.179 0.000 0.826 115 V CB 0.809 32.556 31.823 -0.126 0.000 1.009 115 V HN 0.451 nan 8.190 nan 0.000 0.431 116 K N 3.101 123.421 120.400 -0.132 0.000 2.139 116 K HA 0.545 4.860 4.320 -0.008 0.000 0.243 116 K C 0.089 176.645 176.600 -0.073 0.000 0.983 116 K CA -0.708 55.516 56.287 -0.106 0.000 0.890 116 K CB 1.216 33.664 32.500 -0.087 0.000 1.090 116 K HN 0.778 nan 8.250 nan 0.000 0.445 117 N N 0.059 118.724 118.700 -0.059 0.000 2.593 117 N HA 0.119 4.854 4.740 -0.008 0.000 0.304 117 N C 1.047 176.536 175.510 -0.035 0.000 1.296 117 N CA 0.033 53.057 53.050 -0.043 0.000 0.950 117 N CB -0.509 37.956 38.487 -0.037 0.000 1.127 117 N HN 0.553 nan 8.380 nan 0.000 0.587 118 E N -1.419 118.764 120.200 -0.028 0.000 2.077 118 E HA -0.138 4.207 4.350 -0.008 0.000 0.193 118 E C 1.702 178.289 176.600 -0.021 0.000 0.989 118 E CA 2.121 58.508 56.400 -0.023 0.000 0.800 118 E CB -2.082 27.607 29.700 -0.018 0.000 0.746 118 E HN 0.818 nan 8.360 nan 0.000 0.452 119 D N -1.084 119.303 120.400 -0.021 0.000 2.378 119 D HA 0.293 4.928 4.640 -0.008 0.000 0.227 119 D C 1.839 178.127 176.300 -0.021 0.000 1.012 119 D CA 1.307 55.296 54.000 -0.018 0.000 0.905 119 D CB -0.780 nan 40.800 nan 0.000 0.895 119 D HN 1.333 nan 8.370 nan 0.000 0.532 120 G N -1.492 107.291 108.800 -0.028 0.000 2.162 120 G HA2 0.127 4.082 3.960 -0.008 0.000 0.260 120 G HA3 0.127 4.082 3.960 -0.008 0.000 0.260 120 G C 0.622 175.498 174.900 -0.038 0.000 0.976 120 G CA 0.590 45.671 45.100 -0.032 0.000 0.655 120 G HN 1.647 nan 8.290 nan 0.000 0.533 121 A N -0.005 122.792 122.820 -0.039 0.000 2.363 121 A HA 0.665 4.980 4.320 -0.008 0.000 0.270 121 A C 0.694 178.234 177.584 -0.073 0.000 1.121 121 A CA 0.233 52.244 52.037 -0.043 0.000 0.800 121 A CB 0.908 19.889 19.000 -0.030 0.000 1.052 121 A HN 1.280 nan 8.150 nan 0.000 0.493 122 V N 4.600 124.457 119.914 -0.095 0.000 2.415 122 V HA 0.048 4.163 4.120 -0.008 0.000 0.267 122 V C 1.029 177.032 176.094 -0.152 0.000 1.042 122 V CA 0.313 62.503 62.300 -0.183 0.000 1.000 122 V CB -0.409 31.256 31.823 -0.263 0.000 1.015 122 V HN 0.831 nan 8.190 nan 0.000 0.478 123 I N 4.166 124.646 120.570 -0.150 0.000 2.364 123 I HA 0.083 4.248 4.170 -0.008 0.000 0.241 123 I C 0.981 177.046 176.117 -0.088 0.000 1.082 123 I CA 1.257 62.503 61.300 -0.091 0.000 1.401 123 I CB 0.080 38.039 38.000 -0.068 0.000 1.126 123 I HN 0.697 nan 8.210 nan 0.000 0.429 124 M N -1.865 117.651 119.600 -0.140 0.000 2.716 124 M HA 0.510 4.985 4.480 -0.008 0.000 0.278 124 M C -1.723 174.461 176.300 -0.194 0.000 1.281 124 M CA -0.663 54.594 55.300 -0.071 0.000 0.814 124 M CB 2.696 35.299 32.600 0.006 0.000 1.719 124 M HN -0.263 nan 8.290 nan 0.000 0.457 125 F N 0.864 120.837 119.950 0.039 0.000 2.546 125 F HA 0.721 5.244 4.527 -0.006 0.000 0.320 125 F C -0.638 175.201 175.800 0.064 0.000 1.076 125 F CA -0.632 57.392 58.000 0.040 0.000 0.928 125 F CB 2.203 41.225 39.000 0.037 0.000 1.189 125 F HN 0.414 nan 8.300 nan 0.000 0.465 126 I N 4.772 125.510 120.570 0.279 0.000 2.448 126 I HA 0.286 4.451 4.170 -0.008 0.000 0.281 126 I C -1.224 175.010 176.117 0.195 0.000 1.027 126 I CA -0.391 61.040 61.300 0.219 0.000 1.111 126 I CB 1.163 39.234 38.000 0.118 0.000 1.236 126 I HN 0.243 nan 8.210 nan 0.000 0.452 127 L N 6.086 127.432 121.223 0.204 0.000 2.282 127 L HA 0.449 4.784 4.340 -0.008 0.000 0.288 127 L C -0.107 176.845 176.870 0.137 0.000 1.033 127 L CA -0.317 54.562 54.840 0.065 0.000 0.807 127 L CB 1.366 43.426 42.059 0.003 0.000 1.209 127 L HN 0.598 nan 8.230 nan 0.000 0.423 128 N N 3.200 121.898 118.700 -0.004 0.000 2.392 128 N HA 0.449 5.184 4.740 -0.008 0.000 0.283 128 N C -1.467 174.057 175.510 0.024 0.000 1.003 128 N CA -0.407 52.745 53.050 0.170 0.000 0.892 128 N CB 1.494 40.062 38.487 0.134 0.000 1.193 128 N HN 0.199 nan 8.380 nan 0.000 0.487 129 F N 0.395 120.517 119.950 0.288 0.000 2.450 129 F HA 0.327 4.849 4.527 -0.008 0.000 0.332 129 F C 0.600 176.554 175.800 0.256 0.000 1.093 129 F CA -0.608 57.583 58.000 0.318 0.000 1.003 129 F CB 1.637 40.912 39.000 0.458 0.000 1.151 129 F HN 0.309 nan 8.300 nan 0.000 0.474 130 E N 0.155 120.583 120.200 0.380 0.000 2.321 130 E HA 0.600 4.944 4.350 -0.008 0.000 0.278 130 E C -1.792 174.956 176.600 0.248 0.000 0.902 130 E CA -1.133 55.421 56.400 0.257 0.000 0.758 130 E CB 1.134 30.934 29.700 0.167 0.000 1.213 130 E HN 0.447 nan 8.360 nan 0.000 0.426 131 V N 4.005 124.039 119.914 0.199 0.000 2.470 131 V HA 0.139 4.254 4.120 -0.008 0.000 0.276 131 V C 1.335 177.509 176.094 0.133 0.000 1.040 131 V CA 0.117 62.537 62.300 0.200 0.000 1.008 131 V CB 0.968 32.855 31.823 0.107 0.000 0.990 131 V HN 0.842 nan 8.190 nan 0.000 0.477 132 V N 4.514 124.504 119.914 0.126 0.000 2.685 132 V HA 0.227 4.342 4.120 -0.008 0.000 0.244 132 V C 0.438 176.567 176.094 0.057 0.000 1.054 132 V CA 1.236 63.578 62.300 0.069 0.000 1.076 132 V CB 0.114 31.960 31.823 0.038 0.000 0.725 132 V HN 0.866 nan 8.190 nan 0.000 0.467 133 M N -0.504 119.139 119.600 0.072 0.000 2.523 133 M HA 0.351 4.826 4.480 -0.008 0.000 0.287 133 M C -2.134 174.211 176.300 0.075 0.000 1.160 133 M CA -0.495 54.838 55.300 0.054 0.000 0.902 133 M CB 2.052 34.668 32.600 0.027 0.000 1.752 133 M HN -0.087 nan 8.290 nan 0.000 0.504 134 E N 4.445 124.681 120.200 0.061 0.000 2.229 134 E HA 0.485 4.830 4.350 -0.008 0.000 0.283 134 E C -1.112 175.514 176.600 0.044 0.000 1.030 134 E CA 0.021 56.462 56.400 0.069 0.000 0.836 134 E CB 1.539 31.266 29.700 0.046 0.000 1.068 134 E HN 0.669 nan 8.360 nan 0.000 0.401 135 K N 0.000 120.424 120.400 0.040 0.000 2.780 135 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 135 K CA 0.000 56.295 56.287 0.013 0.000 0.838 135 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543