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 2e7l_1_C DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGEKVT LScNQTNNHN NMYWYRQDTG HELRLIYYSY DATA SEQUENCE GAGSTEKGDI PDGXYKASRP SQENFSLTLE SATPSQTSVY FcASGGGGXX DATA SEQUENCE XXXXTLYFGA GTRLSVLSS 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.645 176.600 0.076 0.000 1.382 1 E CA 0.000 56.483 56.400 0.139 0.000 0.976 1 E CB 0.000 29.735 29.700 0.058 0.000 0.812 2 A N 3.085 125.926 122.820 0.035 0.000 2.121 2 A HA 0.176 4.496 4.320 0.001 0.000 0.218 2 A C 1.725 179.312 177.584 0.005 0.000 1.154 2 A CA 1.706 53.758 52.037 0.025 0.000 0.679 2 A CB -0.396 18.612 19.000 0.014 0.000 0.795 2 A HN 0.668 nan 8.150 nan 0.000 0.458 3 A N -0.683 122.121 122.820 -0.028 0.000 2.169 3 A HA 0.379 4.699 4.320 0.001 0.000 0.212 3 A C 0.722 178.289 177.584 -0.029 0.000 1.153 3 A CA 0.373 52.378 52.037 -0.053 0.000 0.756 3 A CB -0.176 18.750 19.000 -0.123 0.000 0.813 3 A HN 0.251 nan 8.150 nan 0.000 0.471 4 V N 1.488 121.408 119.914 0.010 0.000 2.385 4 V HA 0.355 4.476 4.120 0.001 0.000 0.269 4 V C -0.100 176.027 176.094 0.055 0.000 1.043 4 V CA -0.016 62.306 62.300 0.037 0.000 0.906 4 V CB 0.863 32.730 31.823 0.073 0.000 0.995 4 V HN 0.258 nan 8.190 nan 0.000 0.467 5 T N 5.733 120.315 114.554 0.047 0.000 2.812 5 T HA 0.460 4.811 4.350 0.001 0.000 0.282 5 T C -0.463 174.281 174.700 0.074 0.000 0.990 5 T CA -0.486 61.650 62.100 0.060 0.000 0.960 5 T CB 1.394 70.290 68.868 0.047 0.000 0.948 5 T HN 0.699 nan 8.240 nan 0.000 0.438 6 Q N 1.635 121.492 119.800 0.095 0.000 2.274 6 Q HA 0.704 5.045 4.340 0.001 0.000 0.260 6 Q C -0.592 175.481 176.000 0.122 0.000 0.974 6 Q CA -0.882 55.001 55.803 0.134 0.000 0.876 6 Q CB 1.897 30.733 28.738 0.164 0.000 1.297 6 Q HN 0.763 nan 8.270 nan 0.000 0.446 7 S N 1.106 116.888 115.700 0.137 0.000 2.547 7 S HA 0.714 5.184 4.470 0.001 0.000 0.281 7 S C -2.767 171.880 174.600 0.079 0.000 1.118 7 S CA -1.450 56.805 58.200 0.091 0.000 0.947 7 S CB 2.014 65.255 63.200 0.067 0.000 1.053 7 S HN 0.317 nan 8.310 nan 0.000 0.482 8 P HA 0.475 nan 4.420 nan 0.000 0.279 8 P C 0.277 177.605 177.300 0.048 0.000 1.276 8 P CA -0.688 62.434 63.100 0.038 0.000 0.801 8 P CB 1.129 32.839 31.700 0.015 0.000 1.127 9 R N -0.039 120.486 120.500 0.041 0.000 2.093 9 R HA 0.116 4.457 4.340 0.001 0.000 0.224 9 R C 0.454 176.772 176.300 0.031 0.000 1.101 9 R CA 1.246 57.370 56.100 0.041 0.000 0.979 9 R CB 0.069 30.392 30.300 0.038 0.000 0.877 9 R HN 0.493 nan 8.270 nan 0.000 0.441 10 N N -0.080 118.635 118.700 0.025 0.000 2.235 10 N HA 0.231 4.972 4.740 0.001 0.000 0.293 10 N C -1.852 173.666 175.510 0.013 0.000 1.083 10 N CA -0.636 52.427 53.050 0.021 0.000 0.801 10 N CB 2.209 40.708 38.487 0.020 0.000 1.559 10 N HN -0.146 nan 8.380 nan 0.000 0.472 11 K N 0.630 121.037 120.400 0.011 0.000 2.550 11 K HA 0.419 4.740 4.320 0.001 0.000 0.252 11 K C -2.064 174.537 176.600 0.003 0.000 0.943 11 K CA -0.483 55.804 56.287 -0.001 0.000 0.806 11 K CB 1.317 33.805 32.500 -0.019 0.000 1.289 11 K HN 0.185 nan 8.250 nan 0.000 0.435 12 V N 3.435 123.348 119.914 -0.002 0.000 2.378 12 V HA 0.849 4.970 4.120 0.001 0.000 0.288 12 V C -0.307 175.781 176.094 -0.010 0.000 1.016 12 V CA -0.476 61.824 62.300 -0.000 0.000 0.840 12 V CB 1.029 32.854 31.823 0.003 0.000 0.994 12 V HN 0.916 nan 8.190 nan 0.000 0.431 13 A N 4.791 127.604 122.820 -0.012 0.000 2.322 13 A HA 0.939 5.260 4.320 0.001 0.000 0.327 13 A C -0.673 176.900 177.584 -0.018 0.000 1.134 13 A CA -0.626 51.398 52.037 -0.022 0.000 0.831 13 A CB 1.781 20.760 19.000 -0.036 0.000 1.288 13 A HN 0.577 nan 8.150 nan 0.000 0.472 14 V N 0.600 120.500 119.914 -0.022 0.000 2.612 14 V HA 0.362 4.483 4.120 0.001 0.000 0.301 14 V C 0.637 176.716 176.094 -0.026 0.000 1.046 14 V CA -0.505 61.783 62.300 -0.020 0.000 0.946 14 V CB 1.671 33.483 31.823 -0.019 0.000 1.003 14 V HN 0.981 nan 8.190 nan 0.000 0.459 15 T N 3.307 117.847 114.554 -0.023 0.000 2.923 15 T HA 0.300 4.651 4.350 0.001 0.000 0.304 15 T C 1.283 175.963 174.700 -0.033 0.000 1.044 15 T CA 1.376 63.459 62.100 -0.028 0.000 1.141 15 T CB 0.165 69.020 68.868 -0.022 0.000 1.023 15 T HN 1.511 nan 8.240 nan 0.000 0.533 16 G N 2.517 111.292 108.800 -0.042 0.000 2.253 16 G HA2 -0.273 3.688 3.960 0.001 0.000 0.251 16 G HA3 -0.273 3.688 3.960 0.001 0.000 0.251 16 G C 0.070 174.941 174.900 -0.050 0.000 0.998 16 G CA 0.356 45.430 45.100 -0.044 0.000 0.621 16 G HN 0.897 nan 8.290 nan 0.000 0.524 17 E N 1.146 121.316 120.200 -0.050 0.000 2.413 17 E HA 0.314 4.664 4.350 0.001 0.000 0.263 17 E C 0.498 177.056 176.600 -0.071 0.000 1.015 17 E CA -0.248 56.120 56.400 -0.054 0.000 0.916 17 E CB 0.295 29.966 29.700 -0.049 0.000 0.947 17 E HN 0.344 nan 8.360 nan 0.000 0.440 18 K N 4.047 124.404 120.400 -0.071 0.000 2.285 18 K HA 0.213 4.533 4.320 0.001 0.000 0.286 18 K C -1.440 175.102 176.600 -0.096 0.000 1.072 18 K CA -0.508 55.728 56.287 -0.086 0.000 0.913 18 K CB 0.810 33.265 32.500 -0.075 0.000 1.067 18 K HN 0.286 nan 8.250 nan 0.000 0.479 19 V N 3.793 123.632 119.914 -0.125 0.000 2.495 19 V HA 0.280 4.401 4.120 0.001 0.000 0.298 19 V C -0.439 175.545 176.094 -0.183 0.000 1.031 19 V CA -0.742 61.473 62.300 -0.143 0.000 0.871 19 V CB 1.993 33.723 31.823 -0.155 0.000 0.988 19 V HN 0.820 nan 8.190 nan 0.000 0.432 20 T N 6.442 120.895 114.554 -0.168 0.000 2.786 20 T HA 0.625 4.975 4.350 0.001 0.000 0.283 20 T C -0.453 174.124 174.700 -0.205 0.000 0.992 20 T CA -0.292 61.693 62.100 -0.192 0.000 0.954 20 T CB 0.812 69.603 68.868 -0.129 0.000 0.934 20 T HN 0.349 nan 8.240 nan 0.000 0.440 21 L N 2.706 123.735 121.223 -0.322 0.000 2.296 21 L HA 0.549 4.889 4.340 0.001 0.000 0.286 21 L C 0.338 177.174 176.870 -0.056 0.000 1.023 21 L CA -0.671 54.001 54.840 -0.280 0.000 0.812 21 L CB 1.562 43.242 42.059 -0.633 0.000 1.223 21 L HN 0.550 nan 8.230 nan 0.000 0.421 22 S N 1.487 117.276 115.700 0.148 0.000 2.509 22 S HA 0.525 4.995 4.470 0.001 0.000 0.297 22 S C -0.847 173.968 174.600 0.359 0.000 1.118 22 S CA -0.535 57.801 58.200 0.228 0.000 1.074 22 S CB 1.790 65.060 63.200 0.116 0.000 1.038 22 S HN 0.696 nan 8.310 nan 0.000 0.498 23 c N 3.402 122.193 118.600 0.317 0.000 2.535 23 c HA 0.733 5.304 4.570 0.001 0.000 0.319 23 c C -0.824 173.343 174.090 0.128 0.000 1.171 23 c CA -0.699 55.734 56.329 0.173 0.000 1.394 23 c CB 0.343 42.847 42.510 -0.011 0.000 1.990 23 c HN 1.026 nan 8.230 nan 0.000 0.466 24 N N 3.114 121.862 118.700 0.079 0.000 2.296 24 N HA 0.695 5.436 4.740 0.001 0.000 0.294 24 N C -1.162 174.365 175.510 0.029 0.000 1.033 24 N CA -0.208 52.877 53.050 0.058 0.000 0.839 24 N CB 1.485 40.002 38.487 0.050 0.000 1.395 24 N HN 0.807 nan 8.380 nan 0.000 0.479 25 Q N 0.388 120.196 119.800 0.013 0.000 2.372 25 Q HA 0.475 4.816 4.340 0.001 0.000 0.273 25 Q C -0.825 175.142 176.000 -0.055 0.000 1.078 25 Q CA -0.835 54.955 55.803 -0.023 0.000 0.806 25 Q CB 1.561 30.288 28.738 -0.018 0.000 1.332 25 Q HN 0.484 nan 8.270 nan 0.000 0.435 26 T N -1.958 112.541 114.554 -0.091 0.000 3.174 26 T HA 0.253 4.604 4.350 0.001 0.000 0.269 26 T C 0.114 174.707 174.700 -0.178 0.000 1.017 26 T CA -0.418 61.620 62.100 -0.103 0.000 0.899 26 T CB -0.268 68.557 68.868 -0.073 0.000 1.077 26 T HN 0.588 nan 8.240 nan 0.000 0.552 27 N N 2.558 121.080 118.700 -0.296 0.000 2.461 27 N HA -0.002 4.739 4.740 0.001 0.000 0.188 27 N C 0.643 175.869 175.510 -0.474 0.000 1.134 27 N CA 0.260 52.992 53.050 -0.530 0.000 0.878 27 N CB -0.192 37.666 38.487 -1.048 0.000 0.972 27 N HN 0.531 nan 8.380 nan 0.000 0.456 28 N N 0.824 119.375 118.700 -0.250 0.000 2.747 28 N HA -0.212 4.529 4.740 0.001 0.000 0.249 28 N C -1.092 174.414 175.510 -0.007 0.000 1.107 28 N CA 0.615 53.602 53.050 -0.105 0.000 0.707 28 N CB -2.075 36.369 38.487 -0.071 0.000 1.054 28 N HN 0.517 nan 8.380 nan 0.000 0.555 29 H N -0.629 118.430 119.070 -0.018 0.000 2.481 29 H HA 0.272 4.829 4.556 0.001 0.000 0.339 29 H C 1.092 176.417 175.328 -0.005 0.000 1.131 29 H CA -0.392 55.658 56.048 0.002 0.000 1.301 29 H CB 0.853 30.628 29.762 0.021 0.000 1.476 29 H HN 0.308 nan 8.280 nan 0.000 0.529 30 N N 0.930 119.713 118.700 0.139 0.000 2.368 30 N HA -0.059 4.681 4.740 0.001 0.000 0.176 30 N C -0.317 175.195 175.510 0.003 0.000 1.021 30 N CA 0.196 53.281 53.050 0.059 0.000 0.888 30 N CB 0.337 38.862 38.487 0.064 0.000 0.995 30 N HN 0.499 nan 8.380 nan 0.000 0.437 31 N N 1.155 119.863 118.700 0.014 0.000 2.456 31 N HA 0.315 5.056 4.740 0.001 0.000 0.288 31 N C -0.835 174.542 175.510 -0.222 0.000 1.059 31 N CA 0.332 53.303 53.050 -0.130 0.000 0.946 31 N CB 1.957 40.466 38.487 0.036 0.000 1.150 31 N HN 0.031 nan 8.380 nan 0.000 0.479 32 M N 1.686 120.913 119.600 -0.621 0.000 2.550 32 M HA 0.436 4.917 4.480 0.001 0.000 0.292 32 M C -1.639 174.252 176.300 -0.681 0.000 1.221 32 M CA -0.677 54.340 55.300 -0.472 0.000 0.873 32 M CB 2.205 34.569 32.600 -0.393 0.000 1.727 32 M HN 0.422 nan 8.290 nan 0.000 0.459 33 Y N -0.714 119.666 120.300 0.133 0.000 2.534 33 Y HA 0.491 5.041 4.550 0.001 0.000 0.345 33 Y C -1.569 174.489 175.900 0.263 0.000 1.031 33 Y CA -0.843 57.436 58.100 0.298 0.000 1.022 33 Y CB 1.572 40.186 38.460 0.257 0.000 1.292 33 Y HN 0.641 nan 8.280 nan 0.000 0.459 34 W N 2.425 124.022 121.300 0.496 0.000 2.475 34 W HA 0.622 5.282 4.660 0.001 0.000 0.320 34 W C -1.421 175.237 176.519 0.232 0.000 1.022 34 W CA -0.565 56.994 57.345 0.356 0.000 1.240 34 W CB 1.156 30.710 29.460 0.157 0.000 1.328 34 W HN 0.385 nan 8.180 nan 0.000 0.439 35 Y N 2.282 122.913 120.300 0.553 0.000 2.549 35 Y HA 0.622 5.173 4.550 0.001 0.000 0.339 35 Y C 0.353 176.442 175.900 0.315 0.000 1.053 35 Y CA -1.422 56.903 58.100 0.375 0.000 1.105 35 Y CB 1.811 40.471 38.460 0.334 0.000 1.258 35 Y HN 0.332 nan 8.280 nan 0.000 0.478 36 R N 1.181 121.843 120.500 0.270 0.000 2.750 36 R HA 0.643 4.983 4.340 0.001 0.000 0.281 36 R C -1.610 174.738 176.300 0.079 0.000 0.972 36 R CA -1.095 54.986 56.100 -0.031 0.000 0.912 36 R CB 2.202 32.234 30.300 -0.447 0.000 1.187 36 R HN 0.711 nan 8.270 nan 0.000 0.464 37 Q N 1.740 121.577 119.800 0.062 0.000 2.292 37 Q HA 0.188 4.528 4.340 0.001 0.000 0.270 37 Q C -0.860 175.165 176.000 0.042 0.000 1.024 37 Q CA -0.618 55.246 55.803 0.102 0.000 0.768 37 Q CB 2.007 30.872 28.738 0.213 0.000 1.250 37 Q HN 0.760 nan 8.270 nan 0.000 0.447 38 D N 1.661 122.084 120.400 0.037 0.000 2.144 38 D HA -0.046 4.595 4.640 0.001 0.000 0.207 38 D C 0.829 177.161 176.300 0.053 0.000 0.970 38 D CA 1.618 55.636 54.000 0.030 0.000 0.853 38 D CB 0.480 41.297 40.800 0.027 0.000 1.007 38 D HN 0.681 nan 8.370 nan 0.000 0.469 39 T N -2.633 111.969 114.554 0.080 0.000 3.355 39 T HA 0.480 4.831 4.350 0.001 0.000 0.276 39 T C 1.109 175.908 174.700 0.165 0.000 1.003 39 T CA -0.003 62.159 62.100 0.104 0.000 0.943 39 T CB 0.435 69.355 68.868 0.087 0.000 1.158 39 T HN 0.190 nan 8.240 nan 0.000 0.513 40 G N 0.991 109.850 108.800 0.098 0.000 2.225 40 G HA2 -0.275 3.686 3.960 0.001 0.000 0.267 40 G HA3 -0.275 3.686 3.960 0.001 0.000 0.267 40 G C 0.078 174.890 174.900 -0.145 0.000 1.024 40 G CA 1.065 46.167 45.100 0.003 0.000 0.784 40 G HN 0.737 nan 8.290 nan 0.000 0.507 41 H N -0.546 118.510 119.070 -0.022 0.000 5.303 41 H HA 0.366 4.922 4.556 0.001 0.000 0.124 41 H C 0.377 175.680 175.328 -0.042 0.000 1.316 41 H CA -0.143 55.882 56.048 -0.039 0.000 0.217 41 H CB -0.071 29.676 29.762 -0.025 0.000 1.678 41 H HN 0.225 nan 8.280 nan 0.000 0.189 42 E N 2.462 122.746 120.200 0.140 0.000 2.966 42 E HA -0.086 4.265 4.350 0.001 0.000 0.254 42 E C -0.650 175.983 176.600 0.056 0.000 0.923 42 E CA 0.567 57.010 56.400 0.070 0.000 0.960 42 E CB -0.067 29.673 29.700 0.067 0.000 0.901 42 E HN 0.237 nan 8.360 nan 0.000 0.525 43 L N 4.498 125.742 121.223 0.035 0.000 2.272 43 L HA 0.323 4.663 4.340 0.001 0.000 0.289 43 L C 0.703 177.729 176.870 0.259 0.000 1.032 43 L CA -0.292 54.603 54.840 0.092 0.000 0.810 43 L CB 0.827 42.819 42.059 -0.112 0.000 1.205 43 L HN 0.197 nan 8.230 nan 0.000 0.422 44 R N 3.438 124.120 120.500 0.303 0.000 2.494 44 R HA 0.480 4.821 4.340 0.001 0.000 0.305 44 R C -1.058 175.321 176.300 0.131 0.000 0.959 44 R CA -1.192 55.039 56.100 0.218 0.000 0.864 44 R CB 2.409 32.772 30.300 0.105 0.000 1.159 44 R HN 0.319 nan 8.270 nan 0.000 0.446 45 L N 3.886 125.068 121.223 -0.068 0.000 2.360 45 L HA 0.189 4.529 4.340 0.001 0.000 0.276 45 L C 0.572 177.359 176.870 -0.139 0.000 1.121 45 L CA 0.589 55.197 54.840 -0.387 0.000 0.845 45 L CB 0.422 42.251 42.059 -0.383 0.000 1.143 45 L HN 0.721 nan 8.230 nan 0.000 0.452 46 I N 4.358 124.879 120.570 -0.082 0.000 2.899 46 I HA 0.130 4.300 4.170 0.001 0.000 0.257 46 I C -0.495 175.610 176.117 -0.020 0.000 1.115 46 I CA 0.050 61.310 61.300 -0.067 0.000 1.451 46 I CB 0.183 38.093 38.000 -0.150 0.000 1.251 46 I HN 0.438 nan 8.210 nan 0.000 0.456 47 Y N -0.385 119.999 120.300 0.139 0.000 2.521 47 Y HA 0.412 4.962 4.550 0.001 0.000 0.332 47 Y C -1.037 175.134 175.900 0.452 0.000 1.121 47 Y CA -1.308 56.927 58.100 0.225 0.000 1.037 47 Y CB 1.821 40.371 38.460 0.151 0.000 1.330 47 Y HN 0.051 nan 8.280 nan 0.000 0.452 48 Y N -0.565 119.928 120.300 0.322 0.000 2.677 48 Y HA 0.874 5.425 4.550 0.001 0.000 0.334 48 Y C -1.060 174.634 175.900 -0.342 0.000 1.154 48 Y CA -1.600 56.457 58.100 -0.071 0.000 1.070 48 Y CB 1.864 40.142 38.460 -0.303 0.000 1.294 48 Y HN 0.429 nan 8.280 nan 0.000 0.475 49 S N -0.222 115.035 115.700 -0.740 0.000 2.536 49 S HA 0.439 4.910 4.470 0.001 0.000 0.271 49 S C -1.392 172.859 174.600 -0.581 0.000 1.134 49 S CA -0.586 57.169 58.200 -0.741 0.000 0.897 49 S CB 0.575 63.181 63.200 -0.990 0.000 1.094 49 S HN 0.652 nan 8.310 nan 0.000 0.473 50 Y N 2.836 123.013 120.300 -0.205 0.000 2.482 50 Y HA 0.504 5.055 4.550 0.001 0.000 0.270 50 Y C 1.521 177.354 175.900 -0.111 0.000 1.152 50 Y CA 0.555 58.587 58.100 -0.114 0.000 1.292 50 Y CB 0.450 38.885 38.460 -0.042 0.000 1.070 50 Y HN 0.986 nan 8.280 nan 0.000 0.528 51 G N -1.048 107.740 108.800 -0.021 0.000 2.339 51 G HA2 0.410 4.371 3.960 0.001 0.000 0.302 51 G HA3 0.410 4.371 3.960 0.001 0.000 0.302 51 G C -1.230 173.647 174.900 -0.039 0.000 1.425 51 G CA -0.795 44.289 45.100 -0.026 0.000 0.899 51 G HN 0.217 nan 8.290 nan 0.000 0.619 52 A N -0.638 122.169 122.820 -0.021 0.000 2.608 52 A HA 0.497 4.818 4.320 0.001 0.000 0.239 52 A C 2.023 179.611 177.584 0.007 0.000 1.018 52 A CA 2.669 54.705 52.037 -0.003 0.000 0.766 52 A CB -0.450 18.555 19.000 0.008 0.000 0.928 52 A HN 2.958 nan 8.150 nan 0.000 0.512 53 G N 0.963 109.773 108.800 0.016 0.000 2.267 53 G HA2 -0.197 3.763 3.960 0.001 0.000 0.257 53 G HA3 -0.197 3.763 3.960 0.001 0.000 0.257 53 G C 0.688 175.603 174.900 0.024 0.000 0.998 53 G CA 1.051 46.164 45.100 0.022 0.000 0.620 53 G HN 2.152 nan 8.290 nan 0.000 0.529 54 S N -0.087 115.619 115.700 0.010 0.000 2.541 54 S HA 0.727 5.198 4.470 0.001 0.000 0.283 54 S C -0.262 174.318 174.600 -0.032 0.000 1.196 54 S CA 0.823 59.030 58.200 0.011 0.000 1.062 54 S CB 1.812 65.044 63.200 0.054 0.000 1.009 54 S HN 0.682 nan 8.310 nan 0.000 0.502 55 T N 4.261 118.805 114.554 -0.017 0.000 3.109 55 T HA 0.402 4.752 4.350 0.001 0.000 0.311 55 T C -1.859 172.831 174.700 -0.017 0.000 1.011 55 T CA -0.654 61.468 62.100 0.037 0.000 1.026 55 T CB 1.150 70.081 68.868 0.105 0.000 1.047 55 T HN 0.661 nan 8.240 nan 0.000 0.448 56 E N 2.609 122.698 120.200 -0.185 0.000 2.234 56 E HA 0.349 4.699 4.350 0.001 0.000 0.266 56 E C -0.665 175.653 176.600 -0.470 0.000 0.877 56 E CA -0.841 55.265 56.400 -0.490 0.000 0.758 56 E CB 2.247 31.179 29.700 -1.280 0.000 1.170 56 E HN 0.459 nan 8.360 nan 0.000 0.415 57 K N 1.143 121.292 120.400 -0.419 0.000 2.322 57 K HA 0.325 4.645 4.320 0.001 0.000 0.283 57 K C 0.742 177.181 176.600 -0.270 0.000 1.042 57 K CA -0.112 55.782 56.287 -0.655 0.000 0.958 57 K CB 0.951 33.215 32.500 -0.395 0.000 0.984 57 K HN 0.586 nan 8.250 nan 0.000 0.473 58 G N 1.624 110.275 108.800 -0.249 0.000 2.546 58 G HA2 -0.067 3.894 3.960 0.001 0.000 0.239 58 G HA3 -0.067 3.894 3.960 0.001 0.000 0.239 58 G C 0.313 175.194 174.900 -0.031 0.000 1.476 58 G CA -0.289 44.812 45.100 0.002 0.000 1.064 58 G HN 0.602 nan 8.290 nan 0.000 0.561 59 D N -0.268 120.123 120.400 -0.014 0.000 2.183 59 D HA -0.079 4.561 4.640 0.001 0.000 0.203 59 D C 1.445 177.744 176.300 -0.001 0.000 0.969 59 D CA 1.087 55.087 54.000 0.000 0.000 0.842 59 D CB 0.060 40.868 40.800 0.013 0.000 0.957 59 D HN 0.419 nan 8.370 nan 0.000 0.484 60 I N -2.495 118.069 120.570 -0.010 0.000 2.956 60 I HA 0.286 4.457 4.170 0.001 0.000 0.311 60 I C -2.287 173.864 176.117 0.057 0.000 1.436 60 I CA -1.572 59.749 61.300 0.035 0.000 0.872 60 I CB 1.794 39.834 38.000 0.068 0.000 2.099 60 I HN -0.330 nan 8.210 nan 0.000 0.624 61 P HA 0.029 nan 4.420 nan 0.000 0.236 61 P C -0.158 177.319 177.300 0.295 0.000 1.177 61 P CA 0.466 63.584 63.100 0.030 0.000 0.773 61 P CB 0.131 31.675 31.700 -0.259 0.000 0.878 62 D N 1.253 121.780 120.400 0.210 0.000 2.458 62 D HA 0.313 4.953 4.640 0.001 0.000 0.243 62 D C 1.368 177.743 176.300 0.124 0.000 1.146 62 D CA 1.553 55.644 54.000 0.153 0.000 0.877 62 D CB 0.330 41.181 40.800 0.085 0.000 1.176 62 D HN 0.200 nan 8.370 nan 0.000 0.461 66 K N 1.317 121.694 120.400 -0.039 0.000 2.426 66 K HA 0.951 5.272 4.320 0.001 0.000 0.251 66 K C -1.047 175.196 176.600 -0.596 0.000 0.941 66 K CA -0.870 55.229 56.287 -0.313 0.000 0.808 66 K CB 2.545 34.938 32.500 -0.178 0.000 1.265 66 K HN 0.749 nan 8.250 nan 0.000 0.432 67 A N 0.440 122.750 122.820 -0.850 0.000 2.386 67 A HA 0.777 5.098 4.320 0.001 0.000 0.308 67 A C -0.966 176.448 177.584 -0.282 0.000 1.128 67 A CA -0.615 51.023 52.037 -0.665 0.000 0.789 67 A CB 1.717 20.238 19.000 -0.799 0.000 1.325 67 A HN 0.495 nan 8.150 nan 0.000 0.437 68 S N -0.584 115.040 115.700 -0.128 0.000 2.572 68 S HA 0.620 5.091 4.470 0.001 0.000 0.274 68 S C -1.094 173.656 174.600 0.250 0.000 1.150 68 S CA -0.544 57.681 58.200 0.041 0.000 0.944 68 S CB 1.196 64.382 63.200 -0.023 0.000 1.071 68 S HN 0.830 nan 8.310 nan 0.000 0.479 69 R N 5.229 125.872 120.500 0.238 0.000 2.494 69 R HA 0.474 4.814 4.340 0.001 0.000 0.284 69 R C -2.031 174.330 176.300 0.101 0.000 1.525 69 R CA -1.830 54.404 56.100 0.224 0.000 1.460 69 R CB 0.945 31.300 30.300 0.091 0.000 1.134 69 R HN 0.446 nan 8.270 nan 0.000 0.592 70 P HA 0.025 nan 4.420 nan 0.000 0.227 70 P C -0.487 176.838 177.300 0.041 0.000 1.161 70 P CA 0.557 63.688 63.100 0.053 0.000 0.788 70 P CB 0.558 32.287 31.700 0.048 0.000 0.822 71 S N -2.264 113.464 115.700 0.046 0.000 2.705 71 S HA 0.253 4.724 4.470 0.001 0.000 0.280 71 S C 1.028 175.642 174.600 0.023 0.000 1.174 71 S CA -0.708 57.510 58.200 0.030 0.000 0.823 71 S CB 1.600 64.818 63.200 0.029 0.000 1.162 71 S HN -0.098 nan 8.310 nan 0.000 0.487 72 Q N 0.426 120.233 119.800 0.012 0.000 2.119 72 Q HA -0.128 4.213 4.340 0.001 0.000 0.201 72 Q C 1.489 177.493 176.000 0.007 0.000 0.972 72 Q CA 1.852 57.657 55.803 0.002 0.000 0.847 72 Q CB -0.151 28.588 28.738 0.002 0.000 0.903 72 Q HN 0.803 nan 8.270 nan 0.000 0.433 73 E N -0.169 120.041 120.200 0.016 0.000 2.371 73 E HA -0.024 4.326 4.350 0.001 0.000 0.194 73 E C -0.247 176.385 176.600 0.054 0.000 1.012 73 E CA 0.391 56.803 56.400 0.020 0.000 0.860 73 E CB -0.112 29.594 29.700 0.010 0.000 0.811 73 E HN 0.328 nan 8.360 nan 0.000 0.502 74 N N 0.027 118.777 118.700 0.084 0.000 2.314 74 N HA 0.394 5.135 4.740 0.001 0.000 0.294 74 N C -1.859 173.805 175.510 0.258 0.000 1.029 74 N CA -0.576 52.559 53.050 0.142 0.000 0.845 74 N CB 1.385 39.937 38.487 0.109 0.000 1.321 74 N HN -0.075 nan 8.380 nan 0.000 0.481 75 F N 2.121 122.132 119.950 0.103 0.000 2.617 75 F HA 0.453 4.981 4.527 0.001 0.000 0.325 75 F C -0.648 175.380 175.800 0.379 0.000 1.179 75 F CA -1.026 57.077 58.000 0.172 0.000 0.965 75 F CB 0.898 39.965 39.000 0.111 0.000 1.232 75 F HN 0.461 nan 8.300 nan 0.000 0.461 76 S N 5.522 121.269 115.700 0.079 0.000 2.638 76 S HA 0.857 5.328 4.470 0.001 0.000 0.298 76 S C -1.384 172.938 174.600 -0.462 0.000 1.111 76 S CA -0.752 57.415 58.200 -0.055 0.000 1.027 76 S CB 2.287 65.450 63.200 -0.063 0.000 1.064 76 S HN 0.724 nan 8.310 nan 0.000 0.525 77 L N 1.621 122.417 121.223 -0.712 0.000 2.349 77 L HA 0.623 4.964 4.340 0.001 0.000 0.278 77 L C -0.773 175.773 176.870 -0.540 0.000 0.996 77 L CA 0.091 54.406 54.840 -0.875 0.000 0.825 77 L CB 1.999 43.126 42.059 -1.554 0.000 1.243 77 L HN 0.907 nan 8.230 nan 0.000 0.412 78 T N 6.014 120.353 114.554 -0.359 0.000 2.770 78 T HA 0.542 4.893 4.350 0.001 0.000 0.283 78 T C -0.605 173.984 174.700 -0.184 0.000 0.988 78 T CA -0.239 61.712 62.100 -0.248 0.000 0.957 78 T CB 0.850 69.601 68.868 -0.196 0.000 0.930 78 T HN 0.262 nan 8.240 nan 0.000 0.443 79 L N 3.822 124.922 121.223 -0.204 0.000 2.270 79 L HA 0.383 4.723 4.340 0.001 0.000 0.286 79 L C 1.560 178.324 176.870 -0.176 0.000 1.059 79 L CA -0.170 54.533 54.840 -0.228 0.000 0.839 79 L CB 0.877 42.783 42.059 -0.255 0.000 1.221 79 L HN 0.604 nan 8.230 nan 0.000 0.431 80 E N 1.336 121.443 120.200 -0.154 0.000 2.051 80 E HA -0.121 4.229 4.350 0.001 0.000 0.192 80 E C 0.483 177.021 176.600 -0.102 0.000 0.991 80 E CA 1.105 57.437 56.400 -0.113 0.000 0.799 80 E CB 0.286 29.932 29.700 -0.091 0.000 0.748 80 E HN 0.386 nan 8.360 nan 0.000 0.449 81 S N -0.403 115.230 115.700 -0.113 0.000 2.539 81 S HA 0.641 5.111 4.470 0.001 0.000 0.235 81 S C -0.895 173.641 174.600 -0.107 0.000 1.326 81 S CA -0.281 57.863 58.200 -0.093 0.000 1.183 81 S CB 0.336 63.492 63.200 -0.074 0.000 1.073 81 S HN 0.427 nan 8.310 nan 0.000 0.480 82 A N 3.716 126.475 122.820 -0.102 0.000 2.567 82 A HA 0.468 4.788 4.320 0.001 0.000 0.240 82 A C 0.821 178.360 177.584 -0.074 0.000 1.053 82 A CA 0.532 52.509 52.037 -0.099 0.000 0.755 82 A CB -0.301 18.652 19.000 -0.078 0.000 0.978 82 A HN 0.974 nan 8.150 nan 0.000 0.507 83 T N 0.496 115.005 114.554 -0.075 0.000 2.912 83 T HA 0.626 4.976 4.350 0.001 0.000 0.288 83 T C -2.257 172.433 174.700 -0.018 0.000 1.030 83 T CA -1.925 60.148 62.100 -0.046 0.000 1.020 83 T CB 1.869 70.705 68.868 -0.053 0.000 1.056 83 T HN 0.227 nan 8.240 nan 0.000 0.480 84 P HA -0.085 nan 4.420 nan 0.000 0.221 84 P C 1.534 178.850 177.300 0.027 0.000 1.145 84 P CA 1.005 64.112 63.100 0.012 0.000 0.795 84 P CB -0.045 31.660 31.700 0.008 0.000 0.775 85 S N -1.581 114.133 115.700 0.023 0.000 2.607 85 S HA -0.063 4.408 4.470 0.001 0.000 0.224 85 S C 1.501 176.147 174.600 0.075 0.000 0.969 85 S CA 0.487 58.711 58.200 0.040 0.000 0.927 85 S CB -0.825 62.393 63.200 0.031 0.000 0.772 85 S HN 0.252 nan 8.310 nan 0.000 0.533 86 Q N 0.825 120.676 119.800 0.086 0.000 2.282 86 Q HA 0.173 4.513 4.340 0.001 0.000 0.206 86 Q C -0.396 175.747 176.000 0.238 0.000 0.878 86 Q CA -0.080 55.837 55.803 0.191 0.000 0.944 86 Q CB 0.497 29.301 28.738 0.111 0.000 1.100 86 Q HN 0.406 nan 8.270 nan 0.000 0.509 87 T N 1.112 115.746 114.554 0.134 0.000 2.829 87 T HA 0.207 4.557 4.350 0.001 0.000 0.293 87 T C -0.087 174.668 174.700 0.093 0.000 0.970 87 T CA 0.404 62.575 62.100 0.118 0.000 1.168 87 T CB 0.526 69.434 68.868 0.067 0.000 0.911 87 T HN 0.085 nan 8.240 nan 0.000 0.535 88 S N 2.065 117.822 115.700 0.096 0.000 2.688 88 S HA 0.393 4.864 4.470 0.001 0.000 0.266 88 S C -1.591 172.975 174.600 -0.056 0.000 1.061 88 S CA -0.860 57.307 58.200 -0.055 0.000 0.844 88 S CB 0.611 63.643 63.200 -0.280 0.000 1.103 88 S HN 0.435 nan 8.310 nan 0.000 0.471 89 V N 2.829 122.660 119.914 -0.139 0.000 2.394 89 V HA 0.527 4.647 4.120 0.001 0.000 0.282 89 V C -1.262 174.654 176.094 -0.296 0.000 1.031 89 V CA -0.348 61.859 62.300 -0.156 0.000 0.881 89 V CB 0.657 32.394 31.823 -0.144 0.000 0.982 89 V HN 0.745 nan 8.190 nan 0.000 0.451 90 Y N 4.135 124.331 120.300 -0.173 0.000 2.331 90 Y HA 0.648 5.198 4.550 0.001 0.000 0.338 90 Y C -0.343 175.531 175.900 -0.044 0.000 0.992 90 Y CA -0.649 57.488 58.100 0.062 0.000 1.121 90 Y CB 1.498 40.064 38.460 0.176 0.000 1.184 90 Y HN 0.517 nan 8.280 nan 0.000 0.469 91 F N 2.325 122.580 119.950 0.509 0.000 2.467 91 F HA 0.448 4.976 4.527 0.001 0.000 0.336 91 F C 0.015 176.002 175.800 0.312 0.000 1.123 91 F CA -0.867 57.356 58.000 0.371 0.000 0.964 91 F CB 1.068 40.218 39.000 0.249 0.000 1.136 91 F HN 0.436 nan 8.300 nan 0.000 0.447 92 c N 3.444 122.103 118.600 0.097 0.000 2.405 92 c HA 0.933 5.503 4.570 0.001 0.000 0.365 92 c C -0.046 174.087 174.090 0.072 0.000 1.233 92 c CA -0.087 56.043 56.329 -0.332 0.000 2.230 92 c CB -0.388 41.630 42.510 -0.820 0.000 2.443 92 c HN 0.953 nan 8.230 nan 0.000 0.556 93 A N 3.425 126.285 122.820 0.066 0.000 2.572 93 A HA 0.856 5.176 4.320 0.001 0.000 0.295 93 A C -0.579 177.097 177.584 0.153 0.000 1.072 93 A CA -0.086 51.938 52.037 -0.022 0.000 0.691 93 A CB 1.565 20.295 19.000 -0.450 0.000 1.291 93 A HN 1.640 nan 8.150 nan 0.000 0.404 94 S N 0.062 115.849 115.700 0.145 0.000 2.568 94 S HA 0.937 5.407 4.470 0.001 0.000 0.293 94 S C -0.224 174.540 174.600 0.274 0.000 1.089 94 S CA -0.056 58.315 58.200 0.285 0.000 0.945 94 S CB 1.823 65.215 63.200 0.320 0.000 1.077 94 S HN 2.306 nan 8.310 nan 0.000 0.485 95 G N -0.761 108.107 108.800 0.112 0.000 2.720 95 G HA2 0.587 4.548 3.960 0.001 0.000 0.295 95 G HA3 0.587 4.548 3.960 0.001 0.000 0.295 95 G C -0.060 174.560 174.900 -0.467 0.000 1.437 95 G CA -0.359 44.567 45.100 -0.289 0.000 0.886 95 G HN 1.310 nan 8.290 nan 0.000 0.509 96 G N -1.170 107.274 108.800 -0.594 0.000 3.651 96 G HA2 0.628 4.588 3.960 0.001 0.000 0.279 96 G HA3 0.628 4.588 3.960 0.001 0.000 0.279 96 G C 0.583 175.440 174.900 -0.071 0.000 1.024 96 G CA 0.329 45.302 45.100 -0.212 0.000 0.813 96 G HN 1.945 nan 8.290 nan 0.000 0.518 97 G N -0.993 107.766 108.800 -0.068 0.000 2.957 97 G HA2 0.552 4.512 3.960 0.001 0.000 0.636 97 G HA3 0.552 4.512 3.960 0.001 0.000 0.636 97 G C 0.345 175.215 174.900 -0.051 0.000 1.401 97 G CA 0.117 45.200 45.100 -0.028 0.000 0.941 97 G HN 1.943 nan 8.290 nan 0.000 0.610 106 L N 2.231 123.121 121.223 -0.556 0.000 2.334 106 L HA 0.703 5.043 4.340 0.001 0.000 0.276 106 L C -1.226 175.137 176.870 -0.844 0.000 1.014 106 L CA -0.665 53.787 54.840 -0.646 0.000 0.815 106 L CB 0.910 42.510 42.059 -0.765 0.000 1.268 106 L HN 0.683 nan 8.230 nan 0.000 0.428 107 Y N 2.720 122.755 120.300 -0.441 0.000 2.341 107 Y HA 0.549 5.100 4.550 0.001 0.000 0.338 107 Y C -0.503 175.192 175.900 -0.342 0.000 0.965 107 Y CA -0.438 57.506 58.100 -0.261 0.000 1.108 107 Y CB 1.303 39.747 38.460 -0.028 0.000 1.180 107 Y HN 0.313 nan 8.280 nan 0.000 0.458 108 F N 1.002 121.017 119.950 0.108 0.000 2.432 108 F HA 0.680 5.207 4.527 0.001 0.000 0.329 108 F C 1.010 176.882 175.800 0.120 0.000 1.076 108 F CA -0.832 57.210 58.000 0.071 0.000 1.018 108 F CB 1.353 40.317 39.000 -0.060 0.000 1.201 108 F HN 0.583 nan 8.300 nan 0.000 0.489 109 G N 0.142 109.158 108.800 0.360 0.000 2.580 109 G HA2 0.418 4.379 3.960 0.001 0.000 0.278 109 G HA3 0.418 4.379 3.960 0.001 0.000 0.278 109 G C 0.612 175.741 174.900 0.382 0.000 1.212 109 G CA -0.200 45.071 45.100 0.285 0.000 0.939 109 G HN 0.873 nan 8.290 nan 0.000 0.513 110 A N -1.037 121.944 122.820 0.268 0.000 2.119 110 A HA 0.500 4.821 4.320 0.001 0.000 0.217 110 A C 1.489 179.245 177.584 0.287 0.000 1.153 110 A CA 1.599 53.794 52.037 0.264 0.000 0.692 110 A CB -0.857 18.237 19.000 0.156 0.000 0.799 110 A HN 2.552 nan 8.150 nan 0.000 0.458 111 G N -2.845 106.038 108.800 0.137 0.000 2.650 111 G HA2 0.177 4.137 3.960 0.001 0.000 0.686 111 G HA3 0.177 4.137 3.960 0.001 0.000 0.686 111 G C -0.561 174.265 174.900 -0.123 0.000 1.205 111 G CA -0.374 44.517 45.100 -0.349 0.000 0.781 111 G HN 0.618 nan 8.290 nan 0.000 0.648 112 T N 1.369 115.858 114.554 -0.108 0.000 2.847 112 T HA 0.552 4.903 4.350 0.001 0.000 0.291 112 T C 0.375 175.099 174.700 0.040 0.000 0.998 112 T CA -0.591 61.528 62.100 0.033 0.000 0.967 112 T CB 1.362 70.304 68.868 0.124 0.000 0.954 112 T HN 0.700 nan 8.240 nan 0.000 0.441 113 R N 3.365 123.881 120.500 0.027 0.000 2.216 113 R HA 0.548 4.888 4.340 0.001 0.000 0.332 113 R C -1.058 175.288 176.300 0.077 0.000 1.056 113 R CA -0.633 55.497 56.100 0.049 0.000 0.901 113 R CB 0.282 30.598 30.300 0.027 0.000 1.039 113 R HN 0.433 nan 8.270 nan 0.000 0.456 114 L N 3.175 124.478 121.223 0.133 0.000 2.333 114 L HA 0.459 4.800 4.340 0.001 0.000 0.280 114 L C -1.257 175.673 176.870 0.099 0.000 1.004 114 L CA 0.072 54.981 54.840 0.114 0.000 0.820 114 L CB 2.261 44.413 42.059 0.155 0.000 1.247 114 L HN 0.531 nan 8.230 nan 0.000 0.416 115 S N 3.575 119.308 115.700 0.055 0.000 2.482 115 S HA 0.743 5.213 4.470 0.001 0.000 0.303 115 S C -0.959 173.657 174.600 0.027 0.000 1.091 115 S CA -0.589 57.636 58.200 0.043 0.000 1.057 115 S CB 1.876 65.094 63.200 0.030 0.000 1.031 115 S HN 0.407 nan 8.310 nan 0.000 0.485 116 V N 4.282 124.211 119.914 0.026 0.000 2.350 116 V HA 0.377 4.497 4.120 0.001 0.000 0.285 116 V C -0.609 175.488 176.094 0.006 0.000 1.014 116 V CA -0.782 61.523 62.300 0.009 0.000 0.831 116 V CB 0.964 32.791 31.823 0.005 0.000 1.000 116 V HN 0.642 nan 8.190 nan 0.000 0.433 117 L N 3.158 124.381 121.223 -0.000 0.000 2.417 117 L HA 0.323 4.663 4.340 0.001 0.000 0.268 117 L C 0.982 177.850 176.870 -0.004 0.000 1.158 117 L CA 0.735 55.575 54.840 -0.001 0.000 0.819 117 L CB 1.234 43.292 42.059 -0.002 0.000 1.112 117 L HN 0.689 nan 8.230 nan 0.000 0.458 118 S N 1.698 117.397 115.700 -0.003 0.000 2.481 118 S HA 0.198 4.668 4.470 0.001 0.000 0.282 118 S C 0.412 175.008 174.600 -0.007 0.000 1.243 118 S CA -0.381 57.816 58.200 -0.005 0.000 1.078 118 S CB -0.283 62.915 63.200 -0.003 0.000 0.916 118 S HN 0.748 nan 8.310 nan 0.000 0.495 119 S N 0.000 115.694 115.700 -0.010 0.000 2.498 119 S HA 0.000 4.471 4.470 0.001 0.000 0.327 119 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 119 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517