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 2fdo_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXPAYVFSKE SFLKFLEGHL EDDVVVVVSS DVTDFCKKLS ESXVGEKEYC DATA SEQUENCE FAEFAFPADI FDADEDEIDE XXKYAIVFVE KEKLSEAGRN AIR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.365 175.328 0.061 0.000 0.993 0 H CA 0.000 56.019 56.048 -0.048 0.000 1.023 0 H CB 0.000 29.617 29.762 -0.241 0.000 1.292 3 A N 0.282 122.928 122.820 -0.291 0.000 2.363 3 A HA 0.595 4.915 4.320 0.001 0.000 0.270 3 A C -0.990 176.274 177.584 -0.532 0.000 1.121 3 A CA -0.162 51.726 52.037 -0.249 0.000 0.800 3 A CB -0.194 18.712 19.000 -0.156 0.000 1.052 3 A HN 0.409 nan 8.150 nan 0.000 0.493 4 Y N 1.517 121.802 120.300 -0.026 0.000 2.342 4 Y HA 0.482 5.032 4.550 0.000 0.000 0.338 4 Y C -0.109 175.725 175.900 -0.109 0.000 0.965 4 Y CA -0.562 57.469 58.100 -0.115 0.000 1.159 4 Y CB 1.681 40.130 38.460 -0.019 0.000 1.157 4 Y HN 0.333 nan 8.280 nan 0.000 0.486 5 V N 5.279 125.077 119.914 -0.192 0.000 2.483 5 V HA 0.441 4.562 4.120 0.001 0.000 0.297 5 V C -0.867 175.069 176.094 -0.265 0.000 1.027 5 V CA -1.094 61.143 62.300 -0.105 0.000 0.855 5 V CB 1.096 32.864 31.823 -0.092 0.000 0.995 5 V HN 0.475 nan 8.190 nan 0.000 0.424 6 F N 2.318 122.267 119.950 -0.001 0.000 2.495 6 F HA 0.572 5.100 4.527 0.001 0.000 0.327 6 F C 0.926 176.739 175.800 0.022 0.000 1.103 6 F CA -0.529 57.490 58.000 0.031 0.000 0.949 6 F CB 2.210 41.276 39.000 0.110 0.000 1.142 6 F HN 0.568 nan 8.300 nan 0.000 0.457 7 S N 2.057 117.878 115.700 0.202 0.000 2.587 7 S HA 0.140 4.611 4.470 0.001 0.000 0.260 7 S C 1.169 175.879 174.600 0.183 0.000 1.353 7 S CA -0.559 57.722 58.200 0.137 0.000 0.995 7 S CB 0.816 64.073 63.200 0.096 0.000 0.912 7 S HN 0.767 nan 8.310 nan 0.000 0.568 8 K N 0.474 120.936 120.400 0.103 0.000 2.032 8 K HA -0.135 4.186 4.320 0.001 0.000 0.209 8 K C 2.239 178.931 176.600 0.152 0.000 1.048 8 K CA 1.679 58.032 56.287 0.109 0.000 0.927 8 K CB -0.210 32.306 32.500 0.026 0.000 0.712 8 K HN 0.605 nan 8.250 nan 0.000 0.441 9 E N 0.391 120.657 120.200 0.110 0.000 2.072 9 E HA -0.106 4.244 4.350 0.001 0.000 0.191 9 E C 2.182 178.856 176.600 0.123 0.000 0.985 9 E CA 0.914 57.368 56.400 0.091 0.000 0.801 9 E CB -0.067 29.671 29.700 0.064 0.000 0.750 9 E HN 0.121 nan 8.360 nan 0.000 0.452 10 S N 0.569 116.386 115.700 0.195 0.000 2.368 10 S HA -0.136 4.334 4.470 0.001 0.000 0.225 10 S C 1.614 176.379 174.600 0.275 0.000 1.030 10 S CA 0.790 59.164 58.200 0.290 0.000 0.999 10 S CB -0.326 63.122 63.200 0.413 0.000 0.844 10 S HN 0.265 nan 8.310 nan 0.000 0.459 11 F N 2.442 122.433 119.950 0.068 0.000 2.095 11 F HA -0.082 4.446 4.527 0.000 0.000 0.298 11 F C 1.750 177.489 175.800 -0.101 0.000 1.104 11 F CA 1.276 59.154 58.000 -0.204 0.000 1.232 11 F CB -0.628 38.305 39.000 -0.112 0.000 0.987 11 F HN 0.111 nan 8.300 nan 0.000 0.475 12 L N 0.508 121.608 121.223 -0.205 0.000 2.042 12 L HA -0.231 4.109 4.340 0.001 0.000 0.210 12 L C 2.875 179.617 176.870 -0.213 0.000 1.076 12 L CA 2.013 56.686 54.840 -0.279 0.000 0.749 12 L CB -1.480 40.522 42.059 -0.094 0.000 0.893 12 L HN 0.201 nan 8.230 nan 0.000 0.432 13 K N 0.063 120.416 120.400 -0.078 0.000 2.063 13 K HA -0.256 4.064 4.320 0.001 0.000 0.208 13 K C 1.877 178.457 176.600 -0.034 0.000 1.048 13 K CA 1.921 58.189 56.287 -0.031 0.000 0.928 13 K CB -1.459 31.067 32.500 0.043 0.000 0.713 13 K HN 0.268 nan 8.250 nan 0.000 0.442 14 F N 1.458 121.270 119.950 -0.229 0.000 2.069 14 F HA -0.091 4.436 4.527 0.000 0.000 0.298 14 F C 2.061 177.715 175.800 -0.244 0.000 1.113 14 F CA 1.808 59.654 58.000 -0.257 0.000 1.214 14 F CB -0.342 38.345 39.000 -0.521 0.000 0.978 14 F HN 0.090 nan 8.300 nan 0.000 0.474 15 L N 0.023 120.927 121.223 -0.533 0.000 2.127 15 L HA -0.215 4.125 4.340 0.001 0.000 0.211 15 L C 2.293 178.985 176.870 -0.297 0.000 1.089 15 L CA 1.606 56.125 54.840 -0.536 0.000 0.757 15 L CB -0.928 40.761 42.059 -0.617 0.000 0.899 15 L HN 0.203 nan 8.230 nan 0.000 0.434 16 E N 0.356 120.410 120.200 -0.244 0.000 2.118 16 E HA -0.185 4.165 4.350 0.001 0.000 0.195 16 E C 2.226 178.734 176.600 -0.154 0.000 0.992 16 E CA 1.038 57.342 56.400 -0.162 0.000 0.804 16 E CB -0.332 29.295 29.700 -0.123 0.000 0.741 16 E HN 0.569 nan 8.360 nan 0.000 0.458 17 G N -0.513 108.166 108.800 -0.202 0.000 2.586 17 G HA2 -0.222 3.738 3.960 0.001 0.000 0.215 17 G HA3 -0.222 3.738 3.960 0.001 0.000 0.215 17 G C 0.820 175.514 174.900 -0.345 0.000 1.128 17 G CA 0.702 45.649 45.100 -0.254 0.000 0.774 17 G HN 0.302 nan 8.290 nan 0.000 0.543 18 H N -1.118 117.783 119.070 -0.283 0.000 2.740 18 H HA 0.328 4.884 4.556 0.001 0.000 0.265 18 H C 1.514 176.755 175.328 -0.146 0.000 0.978 18 H CA -0.105 55.813 56.048 -0.217 0.000 1.198 18 H CB 0.468 30.075 29.762 -0.259 0.000 1.467 18 H HN 0.204 nan 8.280 nan 0.000 0.511 19 L N 1.014 122.214 121.223 -0.038 0.000 2.888 19 L HA 0.177 4.518 4.340 0.001 0.000 0.237 19 L C 1.853 178.694 176.870 -0.048 0.000 1.288 19 L CA 0.303 55.116 54.840 -0.044 0.000 1.110 19 L CB -0.196 41.824 42.059 -0.065 0.000 1.441 19 L HN 0.439 nan 8.230 nan 0.000 0.474 20 E N 0.555 120.724 120.200 -0.052 0.000 2.051 20 E HA -0.037 4.313 4.350 0.001 0.000 0.189 20 E C 1.036 177.614 176.600 -0.035 0.000 0.979 20 E CA 1.351 57.720 56.400 -0.051 0.000 0.803 20 E CB -0.464 29.197 29.700 -0.065 0.000 0.761 20 E HN 0.629 nan 8.360 nan 0.000 0.451 21 D N -0.535 119.849 120.400 -0.027 0.000 2.511 21 D HA 0.447 5.087 4.640 0.001 0.000 0.283 21 D C 0.682 176.974 176.300 -0.014 0.000 1.198 21 D CA 0.326 54.316 54.000 -0.018 0.000 1.097 21 D CB -0.321 40.471 40.800 -0.013 0.000 1.160 21 D HN 0.546 nan 8.370 nan 0.000 0.589 22 D N -0.572 119.823 120.400 -0.009 0.000 2.688 22 D HA 0.463 5.104 4.640 0.001 0.000 0.228 22 D C -0.456 175.842 176.300 -0.004 0.000 1.116 22 D CA -0.130 53.866 54.000 -0.007 0.000 1.023 22 D CB -0.272 40.526 40.800 -0.004 0.000 1.100 22 D HN 0.397 nan 8.370 nan 0.000 0.487 23 V N 1.048 120.958 119.914 -0.007 0.000 2.513 23 V HA 0.610 4.730 4.120 0.001 0.000 0.299 23 V C 0.652 176.739 176.094 -0.012 0.000 1.035 23 V CA -0.659 61.640 62.300 -0.003 0.000 0.889 23 V CB 1.727 33.549 31.823 -0.000 0.000 0.988 23 V HN 0.622 nan 8.190 nan 0.000 0.440 24 V N 3.846 123.753 119.914 -0.012 0.000 3.211 24 V HA 0.811 4.931 4.120 0.001 0.000 0.319 24 V C -0.491 175.585 176.094 -0.029 0.000 1.096 24 V CA -0.651 61.634 62.300 -0.026 0.000 1.029 24 V CB 2.004 33.806 31.823 -0.036 0.000 1.137 24 V HN 0.486 nan 8.190 nan 0.000 0.453 25 V N 1.445 121.332 119.914 -0.044 0.000 2.407 25 V HA 0.416 4.536 4.120 0.001 0.000 0.291 25 V C -0.107 175.941 176.094 -0.076 0.000 1.018 25 V CA -0.544 61.724 62.300 -0.054 0.000 0.842 25 V CB 1.334 33.125 31.823 -0.053 0.000 0.996 25 V HN 0.757 nan 8.190 nan 0.000 0.426 26 V N 5.943 125.795 119.914 -0.104 0.000 2.455 26 V HA 0.340 4.461 4.120 0.001 0.000 0.273 26 V C 0.097 176.075 176.094 -0.192 0.000 1.045 26 V CA -0.154 62.053 62.300 -0.154 0.000 0.976 26 V CB 1.421 33.133 31.823 -0.185 0.000 0.993 26 V HN 0.641 nan 8.190 nan 0.000 0.475 27 V N 4.188 124.020 119.914 -0.136 0.000 2.555 27 V HA 0.620 4.740 4.120 0.001 0.000 0.302 27 V C -0.004 176.042 176.094 -0.080 0.000 1.038 27 V CA -0.334 61.895 62.300 -0.120 0.000 0.887 27 V CB 1.965 33.754 31.823 -0.057 0.000 0.991 27 V HN 0.834 nan 8.190 nan 0.000 0.434 28 S N 2.035 117.685 115.700 -0.083 0.000 2.594 28 S HA 0.427 4.897 4.470 0.001 0.000 0.296 28 S C 0.520 175.197 174.600 0.128 0.000 1.124 28 S CA 0.065 58.304 58.200 0.065 0.000 1.011 28 S CB 1.720 65.026 63.200 0.177 0.000 1.016 28 S HN 1.016 nan 8.310 nan 0.000 0.485 29 S N 2.519 118.314 115.700 0.158 0.000 2.572 29 S HA 0.193 4.663 4.470 0.001 0.000 0.228 29 S C -0.023 174.705 174.600 0.213 0.000 0.963 29 S CA -0.322 58.002 58.200 0.206 0.000 0.939 29 S CB -0.040 63.216 63.200 0.093 0.000 0.804 29 S HN 0.650 nan 8.310 nan 0.000 0.480 30 D N 2.727 123.271 120.400 0.240 0.000 2.508 30 D HA 0.182 4.823 4.640 0.001 0.000 0.224 30 D C -0.424 175.950 176.300 0.123 0.000 1.171 30 D CA -0.194 53.901 54.000 0.158 0.000 1.006 30 D CB 0.368 41.267 40.800 0.165 0.000 1.073 30 D HN 0.107 nan 8.370 nan 0.000 0.513 31 V N 3.800 123.708 119.914 -0.011 0.000 2.415 31 V HA 0.065 4.185 4.120 0.001 0.000 0.267 31 V C 1.864 177.903 176.094 -0.091 0.000 1.042 31 V CA 0.328 62.502 62.300 -0.209 0.000 1.000 31 V CB 0.564 32.223 31.823 -0.274 0.000 1.015 31 V HN 0.605 nan 8.190 nan 0.000 0.478 32 T N -0.030 114.480 114.554 -0.074 0.000 3.054 32 T HA 0.102 4.452 4.350 0.001 0.000 0.259 32 T C 0.336 175.025 174.700 -0.018 0.000 1.092 32 T CA 0.258 62.345 62.100 -0.021 0.000 1.121 32 T CB 0.247 69.115 68.868 0.001 0.000 0.912 32 T HN 0.568 nan 8.240 nan 0.000 0.489 33 D N -0.465 119.915 120.400 -0.033 0.000 2.886 33 D HA 0.514 5.154 4.640 0.001 0.000 0.216 33 D C -2.253 174.076 176.300 0.049 0.000 1.256 33 D CA -0.814 53.188 54.000 0.004 0.000 0.844 33 D CB 1.846 42.639 40.800 -0.011 0.000 1.669 33 D HN 0.133 nan 8.370 nan 0.000 0.513 34 F N 4.205 124.123 119.950 -0.053 0.000 2.573 34 F HA 0.603 5.130 4.527 0.001 0.000 0.316 34 F C -1.021 174.789 175.800 0.017 0.000 1.148 34 F CA -0.563 57.420 58.000 -0.028 0.000 0.940 34 F CB 0.829 39.794 39.000 -0.058 0.000 1.214 34 F HN 0.663 nan 8.300 nan 0.000 0.448 35 C N 3.283 122.078 119.300 -0.842 0.000 3.311 35 C HA 0.654 5.115 4.460 0.001 0.000 0.325 35 C C -1.675 173.020 174.990 -0.492 0.000 1.352 35 C CA -1.243 57.476 59.018 -0.498 0.000 1.308 35 C CB 1.752 29.383 27.740 -0.182 0.000 1.619 35 C HN 0.919 nan 8.230 nan 0.000 0.469 36 K N 1.149 121.437 120.400 -0.187 0.000 2.159 36 K HA 0.658 4.979 4.320 0.001 0.000 0.266 36 K C -0.746 175.878 176.600 0.040 0.000 0.975 36 K CA -0.273 55.997 56.287 -0.028 0.000 0.865 36 K CB 1.411 33.916 32.500 0.008 0.000 1.087 36 K HN 0.663 nan 8.250 nan 0.000 0.446 37 K N 2.612 123.100 120.400 0.146 0.000 2.498 37 K HA 0.385 4.705 4.320 0.001 0.000 0.254 37 K C -1.009 175.702 176.600 0.185 0.000 0.933 37 K CA -0.693 55.664 56.287 0.118 0.000 0.806 37 K CB 1.724 34.234 32.500 0.017 0.000 1.301 37 K HN 0.381 nan 8.250 nan 0.000 0.432 38 L N 1.572 122.867 121.223 0.120 0.000 2.349 38 L HA 0.273 4.613 4.340 0.001 0.000 0.275 38 L C 0.101 177.079 176.870 0.179 0.000 1.115 38 L CA -0.064 54.857 54.840 0.135 0.000 0.820 38 L CB 1.620 43.725 42.059 0.076 0.000 1.135 38 L HN 0.522 nan 8.230 nan 0.000 0.445 39 S N 2.452 118.300 115.700 0.247 0.000 2.482 39 S HA 0.409 4.880 4.470 0.001 0.000 0.303 39 S C -0.776 173.926 174.600 0.169 0.000 1.091 39 S CA -0.796 57.545 58.200 0.235 0.000 1.057 39 S CB 1.102 64.514 63.200 0.352 0.000 1.031 39 S HN 0.624 nan 8.310 nan 0.000 0.485 40 E N 2.037 122.305 120.200 0.113 0.000 2.207 40 E HA 0.736 5.086 4.350 0.001 0.000 0.270 40 E C -0.522 176.121 176.600 0.071 0.000 0.927 40 E CA -0.926 55.523 56.400 0.081 0.000 0.799 40 E CB 1.674 31.406 29.700 0.053 0.000 1.172 40 E HN 0.484 nan 8.360 nan 0.000 0.404 44 G N -0.069 108.749 108.800 0.030 0.000 2.483 44 G HA2 0.175 4.135 3.960 0.001 0.000 0.521 44 G HA3 0.175 4.135 3.960 0.001 0.000 0.521 44 G C -0.652 174.274 174.900 0.044 0.000 1.278 44 G CA -0.057 45.062 45.100 0.030 0.000 0.965 44 G HN 0.910 nan 8.290 nan 0.000 0.504 45 E N -0.012 120.212 120.200 0.040 0.000 2.214 45 E HA 0.645 4.995 4.350 0.001 0.000 0.274 45 E C -0.219 176.410 176.600 0.049 0.000 0.977 45 E CA -0.814 55.618 56.400 0.055 0.000 0.827 45 E CB 1.723 31.451 29.700 0.047 0.000 1.130 45 E HN 0.399 nan 8.360 nan 0.000 0.394 46 K N 2.103 122.550 120.400 0.078 0.000 2.468 46 K HA 0.279 4.599 4.320 0.001 0.000 0.252 46 K C -1.282 175.335 176.600 0.027 0.000 0.932 46 K CA -0.492 55.811 56.287 0.026 0.000 0.794 46 K CB 1.809 34.351 32.500 0.070 0.000 1.241 46 K HN 0.532 nan 8.250 nan 0.000 0.428 47 E N 2.400 122.545 120.200 -0.092 0.000 2.227 47 E HA 0.215 4.565 4.350 0.001 0.000 0.282 47 E C -1.003 175.414 176.600 -0.304 0.000 1.015 47 E CA -0.444 55.914 56.400 -0.070 0.000 0.823 47 E CB 0.907 30.575 29.700 -0.053 0.000 1.081 47 E HN 0.309 nan 8.360 nan 0.000 0.396 48 Y N 1.039 121.329 120.300 -0.016 0.000 2.409 48 Y HA 0.255 4.805 4.550 0.000 0.000 0.339 48 Y C -0.037 175.775 175.900 -0.146 0.000 1.033 48 Y CA -0.859 57.136 58.100 -0.174 0.000 1.094 48 Y CB 1.151 39.395 38.460 -0.360 0.000 1.210 48 Y HN 0.507 nan 8.280 nan 0.000 0.456 49 C N 3.376 122.597 119.300 -0.130 0.000 2.466 49 C HA 0.505 4.966 4.460 0.001 0.000 0.379 49 C C -0.476 174.288 174.990 -0.377 0.000 1.251 49 C CA -0.875 58.039 59.018 -0.172 0.000 2.263 49 C CB -0.958 26.778 27.740 -0.008 0.000 2.511 49 C HN 0.565 nan 8.230 nan 0.000 0.573 50 F N 1.181 120.962 119.950 -0.283 0.000 2.539 50 F HA 0.595 5.122 4.527 0.000 0.000 0.318 50 F C 0.285 175.973 175.800 -0.187 0.000 1.135 50 F CA -0.273 57.638 58.000 -0.149 0.000 0.915 50 F CB 1.301 40.223 39.000 -0.129 0.000 1.176 50 F HN 0.706 nan 8.300 nan 0.000 0.440 51 A N 3.109 126.024 122.820 0.158 0.000 2.357 51 A HA 0.597 4.917 4.320 0.001 0.000 0.295 51 A C -1.026 176.564 177.584 0.009 0.000 1.121 51 A CA -0.588 51.516 52.037 0.112 0.000 0.742 51 A CB 1.110 20.252 19.000 0.237 0.000 1.181 51 A HN 0.747 nan 8.150 nan 0.000 0.454 52 E N 2.453 122.571 120.200 -0.137 0.000 2.151 52 E HA 0.635 4.986 4.350 0.001 0.000 0.275 52 E C -1.656 174.815 176.600 -0.215 0.000 0.936 52 E CA -0.363 56.017 56.400 -0.034 0.000 0.777 52 E CB 0.779 30.493 29.700 0.023 0.000 1.108 52 E HN 0.475 nan 8.360 nan 0.000 0.401 53 F N 1.942 121.987 119.950 0.160 0.000 2.508 53 F HA 0.605 5.133 4.527 0.000 0.000 0.325 53 F C 0.278 176.204 175.800 0.211 0.000 1.090 53 F CA -0.836 57.276 58.000 0.185 0.000 0.945 53 F CB 1.963 41.089 39.000 0.210 0.000 1.156 53 F HN 0.446 nan 8.300 nan 0.000 0.463 54 A N 3.177 126.211 122.820 0.357 0.000 2.324 54 A HA 0.911 5.231 4.320 0.001 0.000 0.330 54 A C -1.288 176.524 177.584 0.379 0.000 1.165 54 A CA -0.488 51.676 52.037 0.212 0.000 0.813 54 A CB 0.452 19.519 19.000 0.112 0.000 1.197 54 A HN 0.727 nan 8.150 nan 0.000 0.484 55 F N -0.138 119.897 119.950 0.141 0.000 2.619 55 F HA 0.721 5.248 4.527 0.000 0.000 0.308 55 F C -2.960 172.927 175.800 0.144 0.000 1.097 55 F CA -2.452 55.630 58.000 0.137 0.000 0.953 55 F CB 0.522 39.614 39.000 0.154 0.000 1.287 55 F HN 0.302 nan 8.300 nan 0.000 0.446 56 P HA 0.339 nan 4.420 nan 0.000 0.271 56 P C 0.211 177.635 177.300 0.207 0.000 1.216 56 P CA -0.295 62.888 63.100 0.139 0.000 0.771 56 P CB 1.487 33.250 31.700 0.105 0.000 0.864 57 A N 2.743 125.650 122.820 0.146 0.000 2.016 57 A HA -0.128 4.192 4.320 0.001 0.000 0.217 57 A C 1.508 179.241 177.584 0.249 0.000 1.162 57 A CA 1.302 53.487 52.037 0.247 0.000 0.662 57 A CB -0.881 18.174 19.000 0.092 0.000 0.812 57 A HN 0.645 nan 8.150 nan 0.000 0.450 58 D N 0.801 121.276 120.400 0.124 0.000 2.392 58 D HA -0.129 4.512 4.640 0.001 0.000 0.228 58 D C 1.333 177.657 176.300 0.039 0.000 1.003 58 D CA 0.966 55.014 54.000 0.080 0.000 0.917 58 D CB -0.811 40.017 40.800 0.046 0.000 0.890 58 D HN 0.696 nan 8.370 nan 0.000 0.532 59 I N -4.117 116.442 120.570 -0.019 0.000 3.419 59 I HA 0.217 4.388 4.170 0.001 0.000 0.286 59 I C -0.077 175.894 176.117 -0.243 0.000 1.268 59 I CA -0.256 60.936 61.300 -0.181 0.000 1.414 59 I CB -0.326 37.489 38.000 -0.308 0.000 1.074 59 I HN -0.285 nan 8.210 nan 0.000 0.457 60 F N 1.790 121.774 119.950 0.056 0.000 2.397 60 F HA 0.384 4.911 4.527 0.001 0.000 0.331 60 F C 0.485 176.304 175.800 0.033 0.000 1.090 60 F CA -0.668 57.362 58.000 0.050 0.000 1.065 60 F CB 0.928 39.968 39.000 0.066 0.000 1.184 60 F HN -0.112 nan 8.300 nan 0.000 0.499 61 D N 2.548 123.090 120.400 0.237 0.000 2.590 61 D HA 0.549 5.189 4.640 0.001 0.000 0.280 61 D C -1.186 175.190 176.300 0.128 0.000 1.197 61 D CA 0.143 54.224 54.000 0.136 0.000 0.967 61 D CB 0.463 41.316 40.800 0.087 0.000 0.987 61 D HN 0.630 nan 8.370 nan 0.000 0.508 62 A N 2.041 124.933 122.820 0.120 0.000 2.582 62 A HA 0.454 4.774 4.320 0.001 0.000 0.297 62 A C -0.715 176.873 177.584 0.005 0.000 1.059 62 A CA -0.954 51.116 52.037 0.054 0.000 0.705 62 A CB 1.059 20.084 19.000 0.042 0.000 1.279 62 A HN 0.321 nan 8.150 nan 0.000 0.404 63 D N 0.510 120.900 120.400 -0.017 0.000 2.414 63 D HA 0.225 4.865 4.640 0.001 0.000 0.251 63 D C 0.916 177.172 176.300 -0.073 0.000 1.252 63 D CA 0.205 54.186 54.000 -0.033 0.000 0.999 63 D CB 0.434 41.221 40.800 -0.020 0.000 1.093 63 D HN 0.622 nan 8.370 nan 0.000 0.515 64 E N -0.923 119.236 120.200 -0.068 0.000 2.110 64 E HA -0.225 4.125 4.350 0.001 0.000 0.193 64 E C 0.921 177.471 176.600 -0.083 0.000 0.988 64 E CA 1.190 57.537 56.400 -0.089 0.000 0.804 64 E CB 0.035 29.695 29.700 -0.066 0.000 0.745 64 E HN 0.405 nan 8.360 nan 0.000 0.458 65 D N 0.417 120.782 120.400 -0.058 0.000 2.144 65 D HA -0.129 4.511 4.640 0.001 0.000 0.200 65 D C 1.699 177.968 176.300 -0.053 0.000 0.978 65 D CA 0.923 54.895 54.000 -0.046 0.000 0.833 65 D CB -0.126 40.655 40.800 -0.031 0.000 0.961 65 D HN 0.324 nan 8.370 nan 0.000 0.470 66 E N 0.336 120.500 120.200 -0.060 0.000 2.047 66 E HA -0.095 4.255 4.350 0.001 0.000 0.191 66 E C 2.303 178.841 176.600 -0.103 0.000 0.987 66 E CA 0.572 56.935 56.400 -0.062 0.000 0.799 66 E CB -0.057 29.617 29.700 -0.044 0.000 0.752 66 E HN 0.300 nan 8.360 nan 0.000 0.449 67 I N 1.363 121.822 120.570 -0.185 0.000 2.226 67 I HA -0.255 3.915 4.170 0.001 0.000 0.245 67 I C 2.248 178.295 176.117 -0.117 0.000 1.100 67 I CA 0.919 62.059 61.300 -0.267 0.000 1.374 67 I CB -0.317 37.386 38.000 -0.495 0.000 1.057 67 I HN 0.065 nan 8.210 nan 0.000 0.413 68 D N 1.223 121.572 120.400 -0.084 0.000 2.116 68 D HA -0.153 4.487 4.640 0.001 0.000 0.193 68 D C 1.154 177.434 176.300 -0.034 0.000 0.998 68 D CA 1.181 55.156 54.000 -0.041 0.000 0.836 68 D CB -0.034 40.744 40.800 -0.036 0.000 0.951 68 D HN 0.384 nan 8.370 nan 0.000 0.449 73 Y N -0.167 120.090 120.300 -0.072 0.000 2.552 73 Y HA 0.619 5.170 4.550 0.000 0.000 0.337 73 Y C -0.749 175.082 175.900 -0.115 0.000 1.094 73 Y CA -0.932 57.147 58.100 -0.035 0.000 1.028 73 Y CB 2.774 41.240 38.460 0.010 0.000 1.321 73 Y HN 0.880 nan 8.280 nan 0.000 0.456 74 A N 3.598 126.479 122.820 0.103 0.000 2.306 74 A HA 0.861 5.181 4.320 0.001 0.000 0.314 74 A C -0.630 176.980 177.584 0.044 0.000 1.164 74 A CA -0.613 51.391 52.037 -0.054 0.000 0.822 74 A CB 0.223 19.287 19.000 0.106 0.000 1.130 74 A HN 0.723 nan 8.150 nan 0.000 0.496 75 I N -0.392 120.144 120.570 -0.057 0.000 2.608 75 I HA 0.824 4.995 4.170 0.001 0.000 0.295 75 I C -1.256 174.775 176.117 -0.144 0.000 1.049 75 I CA -1.022 60.244 61.300 -0.057 0.000 1.063 75 I CB 2.126 40.094 38.000 -0.054 0.000 1.248 75 I HN 0.251 nan 8.210 nan 0.000 0.424 76 V N 5.052 124.914 119.914 -0.088 0.000 2.588 76 V HA 0.459 4.580 4.120 0.001 0.000 0.304 76 V C -0.792 175.321 176.094 0.033 0.000 1.042 76 V CA -0.396 61.834 62.300 -0.116 0.000 0.877 76 V CB 1.733 33.553 31.823 -0.006 0.000 0.996 76 V HN 0.489 nan 8.190 nan 0.000 0.425 77 F N 3.721 123.626 119.950 -0.074 0.000 2.391 77 F HA 0.627 5.154 4.527 0.000 0.000 0.359 77 F C 0.143 175.909 175.800 -0.056 0.000 1.122 77 F CA -1.297 56.652 58.000 -0.084 0.000 1.120 77 F CB 1.253 40.210 39.000 -0.072 0.000 1.142 77 F HN 0.142 nan 8.300 nan 0.000 0.483 78 V N 2.927 122.923 119.914 0.136 0.000 2.444 78 V HA 0.270 4.390 4.120 0.001 0.000 0.294 78 V C 0.104 176.220 176.094 0.036 0.000 1.022 78 V CA -1.214 61.123 62.300 0.062 0.000 0.850 78 V CB 1.579 33.423 31.823 0.036 0.000 0.992 78 V HN 0.480 nan 8.190 nan 0.000 0.426 79 E N 2.356 122.572 120.200 0.026 0.000 2.652 79 E HA -0.044 4.306 4.350 0.001 0.000 0.255 79 E C 1.277 177.879 176.600 0.004 0.000 0.952 79 E CA 0.116 56.522 56.400 0.010 0.000 0.947 79 E CB 0.818 30.523 29.700 0.008 0.000 0.912 79 E HN 0.491 nan 8.360 nan 0.000 0.489 80 K N 2.793 123.192 120.400 -0.001 0.000 2.127 80 K HA -0.228 4.092 4.320 0.001 0.000 0.208 80 K C 2.040 178.637 176.600 -0.005 0.000 1.047 80 K CA 1.922 58.206 56.287 -0.004 0.000 0.927 80 K CB -0.619 31.877 32.500 -0.006 0.000 0.716 80 K HN 0.760 nan 8.250 nan 0.000 0.450 81 E N 0.278 120.475 120.200 -0.004 0.000 2.505 81 E HA -0.014 4.336 4.350 0.001 0.000 0.197 81 E C 1.589 178.187 176.600 -0.004 0.000 1.111 81 E CA 1.092 57.489 56.400 -0.004 0.000 0.887 81 E CB -0.355 29.343 29.700 -0.004 0.000 0.913 81 E HN 0.284 nan 8.360 nan 0.000 0.517 82 K N -0.986 119.412 120.400 -0.003 0.000 2.402 82 K HA 0.367 4.687 4.320 0.001 0.000 0.204 82 K C 0.045 176.642 176.600 -0.005 0.000 1.056 82 K CA -0.194 56.091 56.287 -0.003 0.000 1.069 82 K CB 0.210 32.711 32.500 0.001 0.000 0.888 82 K HN 0.362 nan 8.250 nan 0.000 0.546 83 L N 1.210 122.428 121.223 -0.008 0.000 2.418 83 L HA 0.272 4.612 4.340 0.001 0.000 0.265 83 L C 0.813 177.672 176.870 -0.018 0.000 1.143 83 L CA -0.558 54.273 54.840 -0.014 0.000 0.809 83 L CB 1.282 43.331 42.059 -0.017 0.000 1.124 83 L HN 0.137 nan 8.230 nan 0.000 0.456 84 S N 0.657 116.342 115.700 -0.025 0.000 2.640 84 S HA 0.235 4.705 4.470 0.001 0.000 0.262 84 S C 1.068 175.651 174.600 -0.029 0.000 1.232 84 S CA 0.131 58.314 58.200 -0.028 0.000 0.988 84 S CB 1.145 64.323 63.200 -0.035 0.000 1.034 84 S HN 0.685 nan 8.310 nan 0.000 0.569 85 E N 0.131 120.314 120.200 -0.029 0.000 2.107 85 E HA 0.100 4.451 4.350 0.001 0.000 0.191 85 E C 2.304 178.882 176.600 -0.037 0.000 0.982 85 E CA 1.499 57.881 56.400 -0.029 0.000 0.809 85 E CB -1.393 28.291 29.700 -0.025 0.000 0.756 85 E HN 0.965 nan 8.360 nan 0.000 0.459 86 A N 0.884 123.678 122.820 -0.043 0.000 1.898 86 A HA 0.232 4.552 4.320 0.001 0.000 0.216 86 A C 2.835 180.381 177.584 -0.063 0.000 1.181 86 A CA 1.869 53.873 52.037 -0.054 0.000 0.620 86 A CB -0.947 18.017 19.000 -0.061 0.000 0.819 86 A HN 0.622 nan 8.150 nan 0.000 0.442 87 G N -0.623 108.141 108.800 -0.059 0.000 2.459 87 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 87 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 87 G C 1.757 176.625 174.900 -0.054 0.000 1.183 87 G CA 1.000 46.065 45.100 -0.059 0.000 0.776 87 G HN 0.522 nan 8.290 nan 0.000 0.552 88 R N -0.100 120.374 120.500 -0.042 0.000 2.103 88 R HA -0.135 4.206 4.340 0.001 0.000 0.242 88 R C 2.497 178.770 176.300 -0.045 0.000 1.142 88 R CA 1.437 57.515 56.100 -0.037 0.000 0.960 88 R CB -0.281 30.002 30.300 -0.028 0.000 0.858 88 R HN 0.270 nan 8.270 nan 0.000 0.439 89 N N 0.175 118.845 118.700 -0.049 0.000 2.094 89 N HA -0.155 4.585 4.740 0.001 0.000 0.191 89 N C 1.149 176.617 175.510 -0.070 0.000 1.023 89 N CA 1.751 54.768 53.050 -0.054 0.000 0.857 89 N CB -0.154 38.300 38.487 -0.054 0.000 1.013 89 N HN 0.281 nan 8.380 nan 0.000 0.426 90 A N -0.271 122.496 122.820 -0.089 0.000 2.251 90 A HA 0.203 4.524 4.320 0.001 0.000 0.209 90 A C 0.849 178.349 177.584 -0.140 0.000 1.187 90 A CA -0.326 51.637 52.037 -0.124 0.000 0.823 90 A CB -0.293 18.617 19.000 -0.151 0.000 0.846 90 A HN 0.220 nan 8.150 nan 0.000 0.486 91 I N 0.807 121.315 120.570 -0.102 0.000 2.815 91 I HA 0.007 4.178 4.170 0.001 0.000 0.291 91 I C 0.853 176.899 176.117 -0.118 0.000 1.209 91 I CA 0.453 61.694 61.300 -0.098 0.000 1.431 91 I CB 0.485 38.457 38.000 -0.047 0.000 1.351 91 I HN 0.361 nan 8.210 nan 0.000 0.585 92 R N 0.000 120.409 120.500 -0.152 0.000 2.786 92 R HA 0.000 4.340 4.340 0.001 0.000 0.208 92 R CA 0.000 56.029 56.100 -0.118 0.000 0.921 92 R CB 0.000 30.146 30.300 -0.257 0.000 0.687 92 R HN 0.000 nan 8.270 nan 0.000 0.535