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 3c5k_1_A DATA FIRST_RESID 0 DATA SEQUENCE SPLPWCPHLV AVCPIPAAGL DVTQPCGDCG TIQENWVCLS CYQVYCGRYI DATA SEQUENCE NGHMLQHHGN SGHPLVLSYI DLSAWCYYCQ AYVHHQALLD VKNIAHQNKF DATA SEQUENCE GEDMPHPH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.676 174.600 0.126 0.000 1.055 0 S CA 0.000 58.251 58.200 0.086 0.000 1.107 0 S CB 0.000 63.238 63.200 0.063 0.000 0.593 1 P HA 0.428 nan 4.420 nan 0.000 0.274 1 P C -0.664 176.741 177.300 0.176 0.000 1.256 1 P CA -0.472 62.751 63.100 0.205 0.000 0.795 1 P CB 0.254 32.097 31.700 0.237 0.000 1.038 2 L N 1.728 123.049 121.223 0.163 0.000 2.453 2 L HA 0.093 4.214 4.340 -0.366 0.000 0.272 2 L C -0.969 176.015 176.870 0.189 0.000 1.182 2 L CA -1.338 53.590 54.840 0.146 0.000 0.858 2 L CB 0.414 42.533 42.059 0.100 0.000 1.120 2 L HN 0.353 nan 8.230 nan 0.000 0.474 3 P HA -0.092 nan 4.420 nan 0.000 0.237 3 P C -0.488 177.051 177.300 0.398 0.000 1.178 3 P CA 0.741 63.998 63.100 0.263 0.000 0.766 3 P CB 0.185 32.012 31.700 0.212 0.000 0.876 4 W N 0.092 121.445 121.300 0.088 0.000 3.298 4 W HA 0.418 4.872 4.660 -0.343 0.000 0.302 4 W C -1.761 174.734 176.519 -0.040 0.000 1.255 4 W CA -0.480 56.869 57.345 0.007 0.000 1.196 4 W CB 0.984 30.453 29.460 0.016 0.000 1.364 4 W HN 0.010 nan 8.180 nan 0.000 0.566 5 C N 4.376 123.186 119.300 -0.816 0.000 3.090 5 C HA 0.659 4.900 4.460 -0.366 0.000 0.305 5 C C -1.875 172.084 174.990 -1.719 0.000 1.292 5 C CA -1.804 56.716 59.018 -0.830 0.000 1.482 5 C CB 1.842 29.378 27.740 -0.339 0.000 1.897 5 C HN 0.557 nan 8.230 nan 0.000 0.469 6 P HA 0.017 nan 4.420 nan 0.000 0.239 6 P C 0.450 177.168 177.300 -0.970 0.000 1.184 6 P CA 1.399 63.823 63.100 -1.127 0.000 0.760 6 P CB -0.376 30.946 31.700 -0.629 0.000 0.884 7 H N -1.644 117.115 119.070 -0.518 0.000 2.586 7 H HA 0.249 4.628 4.556 -0.296 0.000 0.273 7 H C 1.853 177.001 175.328 -0.299 0.000 0.997 7 H CA -0.125 55.725 56.048 -0.330 0.000 1.177 7 H CB -0.382 29.246 29.762 -0.224 0.000 1.471 7 H HN -0.016 nan 8.280 nan 0.000 0.538 8 L N 0.772 121.764 121.223 -0.385 0.000 2.187 8 L HA -0.167 3.954 4.340 -0.366 0.000 0.213 8 L C 2.143 178.908 176.870 -0.176 0.000 1.100 8 L CA 0.954 55.609 54.840 -0.310 0.000 0.765 8 L CB -0.416 41.333 42.059 -0.517 0.000 0.904 8 L HN 0.344 nan 8.230 nan 0.000 0.437 9 V N -2.916 116.897 119.914 -0.169 0.000 2.828 9 V HA -0.157 3.743 4.120 -0.366 0.000 0.260 9 V C 2.183 178.254 176.094 -0.040 0.000 1.101 9 V CA 1.594 63.849 62.300 -0.075 0.000 1.123 9 V CB -1.105 30.680 31.823 -0.063 0.000 0.704 9 V HN 0.343 nan 8.190 nan 0.000 0.493 10 A N -0.344 122.452 122.820 -0.039 0.000 2.275 10 A HA 0.444 4.545 4.320 -0.366 0.000 0.212 10 A C 0.961 178.535 177.584 -0.017 0.000 1.201 10 A CA 0.152 52.181 52.037 -0.015 0.000 0.843 10 A CB -0.239 18.770 19.000 0.015 0.000 0.873 10 A HN 0.404 nan 8.150 nan 0.000 0.492 11 V N 1.047 120.955 119.914 -0.010 0.000 2.479 11 V HA 0.066 3.966 4.120 -0.366 0.000 0.281 11 V C 0.279 176.414 176.094 0.068 0.000 1.031 11 V CA -0.405 61.907 62.300 0.021 0.000 1.038 11 V CB -0.111 31.728 31.823 0.027 0.000 0.981 11 V HN 0.508 nan 8.190 nan 0.000 0.478 12 C N 6.602 125.980 119.300 0.130 0.000 2.358 12 C HA 0.511 4.752 4.460 -0.366 0.000 0.354 12 C C -1.998 173.131 174.990 0.233 0.000 1.183 12 C CA -1.258 57.866 59.018 0.178 0.000 2.150 12 C CB 0.963 28.821 27.740 0.195 0.000 2.361 12 C HN 0.662 nan 8.230 nan 0.000 0.535 13 P HA 0.060 nan 4.420 nan 0.000 0.266 13 P C -0.006 177.249 177.300 -0.076 0.000 1.195 13 P CA 0.042 63.170 63.100 0.048 0.000 0.768 13 P CB 0.269 31.978 31.700 0.015 0.000 0.838 14 I N 4.681 125.186 120.570 -0.108 0.000 2.618 14 I HA 0.135 4.086 4.170 -0.366 0.000 0.284 14 I C -1.865 174.069 176.117 -0.304 0.000 1.146 14 I CA -2.138 58.968 61.300 -0.323 0.000 1.425 14 I CB -0.171 37.767 38.000 -0.103 0.000 1.383 14 I HN 0.432 nan 8.210 nan 0.000 0.562 15 P HA 0.195 nan 4.420 nan 0.000 0.267 15 P C 0.417 177.638 177.300 -0.132 0.000 1.200 15 P CA 0.134 63.097 63.100 -0.228 0.000 0.772 15 P CB 0.507 32.075 31.700 -0.220 0.000 0.855 16 A N 2.844 125.615 122.820 -0.081 0.000 2.067 16 A HA -0.044 4.056 4.320 -0.366 0.000 0.219 16 A C 2.094 179.652 177.584 -0.044 0.000 1.158 16 A CA 1.599 53.605 52.037 -0.051 0.000 0.661 16 A CB -1.303 17.676 19.000 -0.034 0.000 0.801 16 A HN 0.574 nan 8.150 nan 0.000 0.452 17 A N -1.015 121.776 122.820 -0.049 0.000 2.024 17 A HA 0.339 4.440 4.320 -0.366 0.000 0.220 17 A C 1.844 179.406 177.584 -0.036 0.000 1.164 17 A CA 1.797 53.811 52.037 -0.038 0.000 0.643 17 A CB -1.163 17.817 19.000 -0.035 0.000 0.806 17 A HN 2.160 nan 8.150 nan 0.000 0.451 18 G N -2.182 106.588 108.800 -0.049 0.000 2.681 18 G HA2 -0.107 3.633 3.960 -0.366 0.000 0.220 18 G HA3 -0.107 3.633 3.960 -0.366 0.000 0.220 18 G C -0.464 174.432 174.900 -0.007 0.000 1.353 18 G CA -0.201 44.881 45.100 -0.031 0.000 0.872 18 G HN 0.802 nan 8.290 nan 0.000 0.557 19 L N 0.181 121.417 121.223 0.021 0.000 2.342 19 L HA 0.621 4.741 4.340 -0.366 0.000 0.271 19 L C -0.785 176.063 176.870 -0.035 0.000 1.008 19 L CA -0.839 54.042 54.840 0.067 0.000 0.818 19 L CB 2.081 44.237 42.059 0.163 0.000 1.296 19 L HN 0.654 nan 8.230 nan 0.000 0.427 20 D N 1.139 121.499 120.400 -0.067 0.000 2.454 20 D HA 0.186 4.606 4.640 -0.366 0.000 0.247 20 D C 0.639 176.660 176.300 -0.466 0.000 1.129 20 D CA -0.496 53.392 54.000 -0.188 0.000 0.877 20 D CB 1.918 42.661 40.800 -0.095 0.000 1.082 20 D HN 0.304 nan 8.370 nan 0.000 0.537 21 V N 2.090 121.568 119.914 -0.726 0.000 3.078 21 V HA -0.038 3.863 4.120 -0.366 0.000 0.265 21 V C 1.424 177.110 176.094 -0.679 0.000 1.122 21 V CA 1.862 63.366 62.300 -1.327 0.000 1.141 21 V CB -1.131 30.149 31.823 -0.905 0.000 0.735 21 V HN 0.625 nan 8.190 nan 0.000 0.498 22 T N -2.673 111.663 114.554 -0.363 0.000 3.122 22 T HA 0.166 4.296 4.350 -0.366 0.000 0.250 22 T C 0.762 175.410 174.700 -0.087 0.000 1.067 22 T CA -0.058 61.934 62.100 -0.180 0.000 0.966 22 T CB -0.253 68.528 68.868 -0.145 0.000 1.002 22 T HN 0.640 nan 8.240 nan 0.000 0.542 23 Q N 3.151 122.911 119.800 -0.065 0.000 2.300 23 Q HA 0.221 4.342 4.340 -0.366 0.000 0.280 23 Q C -2.235 173.800 176.000 0.059 0.000 1.033 23 Q CA -1.712 54.102 55.803 0.018 0.000 0.903 23 Q CB 0.760 29.541 28.738 0.072 0.000 1.195 23 Q HN 0.269 nan 8.270 nan 0.000 0.386 24 P HA 0.028 nan 4.420 nan 0.000 0.278 24 P C -0.601 176.720 177.300 0.034 0.000 1.266 24 P CA -0.642 62.483 63.100 0.042 0.000 0.807 24 P CB 0.676 32.392 31.700 0.026 0.000 1.094 25 C N 1.065 120.406 119.300 0.068 0.000 2.634 25 C HA 0.265 4.506 4.460 -0.366 0.000 0.418 25 C C 2.389 177.386 174.990 0.012 0.000 1.373 25 C CA 0.839 59.905 59.018 0.079 0.000 1.756 25 C CB -1.441 26.423 27.740 0.206 0.000 2.589 25 C HN 0.780 nan 8.230 nan 0.000 0.602 26 G N 3.686 112.409 108.800 -0.128 0.000 2.471 26 G HA2 -0.105 3.635 3.960 -0.366 0.000 0.219 26 G HA3 -0.105 3.635 3.960 -0.366 0.000 0.219 26 G C 1.103 176.034 174.900 0.050 0.000 1.125 26 G CA 0.875 45.912 45.100 -0.105 0.000 0.775 26 G HN 0.845 nan 8.290 nan 0.000 0.548 27 D N -0.291 120.162 120.400 0.089 0.000 2.394 27 D HA -0.047 4.374 4.640 -0.366 0.000 0.237 27 D C 2.716 178.958 176.300 -0.097 0.000 1.028 27 D CA 1.395 55.319 54.000 -0.126 0.000 0.937 27 D CB -0.602 39.816 40.800 -0.638 0.000 1.072 27 D HN 0.390 nan 8.370 nan 0.000 0.457 28 C N -0.703 118.585 119.300 -0.020 0.000 2.673 28 C HA 0.601 4.841 4.460 -0.366 0.000 0.264 28 C C 1.864 176.907 174.990 0.087 0.000 1.304 28 C CA 0.445 59.523 59.018 0.099 0.000 1.727 28 C CB -0.104 27.799 27.740 0.272 0.000 1.932 28 C HN 0.474 nan 8.230 nan 0.000 0.563 29 G N 0.771 109.618 108.800 0.078 0.000 2.179 29 G HA2 -0.242 3.499 3.960 -0.366 0.000 0.260 29 G HA3 -0.242 3.499 3.960 -0.366 0.000 0.260 29 G C 0.243 175.183 174.900 0.066 0.000 0.977 29 G CA 0.714 45.848 45.100 0.057 0.000 0.641 29 G HN 0.914 nan 8.290 nan 0.000 0.533 30 T N 0.393 115.004 114.554 0.095 0.000 2.937 30 T HA 0.361 4.492 4.350 -0.366 0.000 0.316 30 T C 2.119 176.865 174.700 0.076 0.000 1.079 30 T CA 0.544 62.696 62.100 0.087 0.000 1.131 30 T CB 0.180 69.113 68.868 0.107 0.000 1.000 30 T HN 0.993 nan 8.240 nan 0.000 0.549 31 I N 1.129 121.733 120.570 0.055 0.000 3.728 31 I HA 0.289 4.240 4.170 -0.366 0.000 0.307 31 I C 0.680 176.826 176.117 0.050 0.000 1.276 31 I CA -0.142 61.184 61.300 0.042 0.000 1.285 31 I CB -0.048 37.963 38.000 0.017 0.000 1.038 31 I HN 0.490 nan 8.210 nan 0.000 0.445 32 Q N 2.075 121.915 119.800 0.066 0.000 2.230 32 Q HA 0.262 4.383 4.340 -0.366 0.000 0.253 32 Q C -0.212 175.850 176.000 0.103 0.000 0.919 32 Q CA -0.659 55.185 55.803 0.069 0.000 0.908 32 Q CB 1.079 29.857 28.738 0.067 0.000 1.245 32 Q HN 0.190 nan 8.270 nan 0.000 0.437 33 E N 0.784 121.036 120.200 0.087 0.000 2.476 33 E HA -0.237 3.893 4.350 -0.366 0.000 0.251 33 E C -0.811 175.881 176.600 0.152 0.000 1.130 33 E CA 0.464 56.933 56.400 0.115 0.000 0.736 33 E CB -1.259 28.566 29.700 0.209 0.000 1.298 33 E HN 0.614 nan 8.360 nan 0.000 0.400 34 N N -0.389 118.374 118.700 0.105 0.000 2.513 34 N HA 0.329 4.849 4.740 -0.366 0.000 0.274 34 N C 0.110 175.587 175.510 -0.055 0.000 1.189 34 N CA 0.374 53.521 53.050 0.161 0.000 0.975 34 N CB 0.445 39.046 38.487 0.190 0.000 1.157 34 N HN 0.054 nan 8.380 nan 0.000 0.465 35 W N -0.120 121.123 121.300 -0.095 0.000 2.882 35 W HA 0.538 5.009 4.660 -0.316 0.000 0.345 35 W C -0.276 176.015 176.519 -0.379 0.000 1.125 35 W CA -0.737 56.464 57.345 -0.241 0.000 1.167 35 W CB 0.897 30.329 29.460 -0.046 0.000 1.431 35 W HN -0.001 nan 8.180 nan 0.000 0.543 36 V N 2.842 122.581 119.914 -0.292 0.000 2.513 36 V HA 0.470 4.371 4.120 -0.366 0.000 0.299 36 V C -0.549 175.499 176.094 -0.078 0.000 1.035 36 V CA -1.033 61.130 62.300 -0.229 0.000 0.889 36 V CB 1.140 32.778 31.823 -0.308 0.000 0.988 36 V HN 0.751 nan 8.190 nan 0.000 0.440 37 C N 6.966 126.220 119.300 -0.077 0.000 2.566 37 C HA 0.353 4.593 4.460 -0.366 0.000 0.393 37 C C 1.565 176.318 174.990 -0.395 0.000 1.309 37 C CA -0.431 58.562 59.018 -0.041 0.000 1.801 37 C CB -1.032 26.793 27.740 0.142 0.000 2.493 37 C HN 0.958 nan 8.230 nan 0.000 0.575 38 L N 4.877 125.915 121.223 -0.308 0.000 2.610 38 L HA 0.015 4.135 4.340 -0.366 0.000 0.232 38 L C 2.191 178.821 176.870 -0.400 0.000 1.149 38 L CA 0.470 55.017 54.840 -0.487 0.000 0.872 38 L CB -0.341 41.634 42.059 -0.140 0.000 0.992 38 L HN 0.793 nan 8.230 nan 0.000 0.447 39 S N -0.322 115.195 115.700 -0.305 0.000 2.384 39 S HA -0.092 4.158 4.470 -0.366 0.000 0.217 39 S C 1.704 176.227 174.600 -0.127 0.000 1.041 39 S CA 0.917 58.956 58.200 -0.269 0.000 0.948 39 S CB 0.076 62.913 63.200 -0.606 0.000 0.872 39 S HN 0.694 nan 8.310 nan 0.000 0.512 40 C N -1.125 118.132 119.300 -0.071 0.000 3.183 40 C HA 0.520 4.761 4.460 -0.366 0.000 0.285 40 C C 0.469 175.612 174.990 0.256 0.000 1.313 40 C CA -0.794 58.327 59.018 0.171 0.000 1.711 40 C CB -1.717 26.212 27.740 0.316 0.000 2.135 40 C HN 0.579 nan 8.230 nan 0.000 0.651 41 Y N 0.714 121.061 120.300 0.078 0.000 4.604 41 Y HA -0.242 4.095 4.550 -0.355 0.000 0.230 41 Y C 0.770 176.668 175.900 -0.003 0.000 1.066 41 Y CA 1.282 59.410 58.100 0.046 0.000 1.990 41 Y CB -2.534 35.956 38.460 0.050 0.000 1.619 41 Y HN 0.601 nan 8.280 nan 0.000 0.649 42 Q N -0.030 119.782 119.800 0.019 0.000 2.394 42 Q HA 0.491 4.611 4.340 -0.366 0.000 0.248 42 Q C -0.146 175.658 176.000 -0.327 0.000 0.992 42 Q CA -0.222 55.471 55.803 -0.185 0.000 0.888 42 Q CB 1.503 30.110 28.738 -0.220 0.000 1.257 42 Q HN 0.116 nan 8.270 nan 0.000 0.462 43 V N 2.737 122.336 119.914 -0.524 0.000 2.495 43 V HA 0.476 4.377 4.120 -0.366 0.000 0.298 43 V C -1.225 174.491 176.094 -0.630 0.000 1.031 43 V CA -0.606 61.474 62.300 -0.366 0.000 0.871 43 V CB 0.683 32.449 31.823 -0.095 0.000 0.988 43 V HN 0.605 nan 8.190 nan 0.000 0.432 44 Y N 2.035 122.373 120.300 0.064 0.000 2.597 44 Y HA 0.558 4.887 4.550 -0.367 0.000 0.340 44 Y C 0.412 176.433 175.900 0.202 0.000 1.097 44 Y CA -1.101 57.066 58.100 0.111 0.000 1.037 44 Y CB 1.363 39.869 38.460 0.076 0.000 1.305 44 Y HN 0.855 nan 8.280 nan 0.000 0.463 45 C N -0.012 119.528 119.300 0.401 0.000 2.604 45 C HA 0.867 5.107 4.460 -0.366 0.000 0.396 45 C C 1.069 176.220 174.990 0.267 0.000 1.282 45 C CA -0.346 58.863 59.018 0.319 0.000 2.292 45 C CB 0.007 27.893 27.740 0.244 0.000 2.633 45 C HN 1.053 nan 8.230 nan 0.000 0.620 46 G N 1.486 110.484 108.800 0.331 0.000 2.616 46 G HA2 0.361 4.101 3.960 -0.366 0.000 0.268 46 G HA3 0.361 4.101 3.960 -0.366 0.000 0.268 46 G C 0.970 175.872 174.900 0.004 0.000 1.213 46 G CA -0.374 44.867 45.100 0.234 0.000 0.926 46 G HN 1.084 nan 8.290 nan 0.000 0.523 47 R N -1.115 119.273 120.500 -0.188 0.000 2.159 47 R HA -0.138 3.982 4.340 -0.366 0.000 0.237 47 R C 1.399 177.574 176.300 -0.208 0.000 1.131 47 R CA 1.526 57.457 56.100 -0.281 0.000 0.982 47 R CB -0.526 29.515 30.300 -0.432 0.000 0.868 47 R HN 0.547 nan 8.270 nan 0.000 0.453 48 Y N 1.122 121.432 120.300 0.017 0.000 2.439 48 Y HA 0.027 4.366 4.550 -0.352 0.000 0.292 48 Y C 2.080 177.986 175.900 0.010 0.000 1.130 48 Y CA 0.086 58.195 58.100 0.014 0.000 1.254 48 Y CB 0.002 38.482 38.460 0.033 0.000 1.000 48 Y HN -0.004 nan 8.280 nan 0.000 0.554 49 I N -0.339 120.315 120.570 0.140 0.000 5.336 49 I HA -0.055 3.896 4.170 -0.366 0.000 0.226 49 I C 1.195 177.306 176.117 -0.010 0.000 0.934 49 I CA 0.623 61.970 61.300 0.078 0.000 1.596 49 I CB -0.971 37.089 38.000 0.098 0.000 1.414 49 I HN 0.066 nan 8.210 nan 0.000 0.450 50 N N 0.244 118.889 118.700 -0.093 0.000 2.184 50 N HA 0.133 4.654 4.740 -0.366 0.000 0.206 50 N C 0.922 176.169 175.510 -0.437 0.000 1.151 50 N CA 0.747 53.629 53.050 -0.281 0.000 0.878 50 N CB 1.208 39.465 38.487 -0.383 0.000 1.014 50 N HN 0.673 nan 8.380 nan 0.000 0.512 51 G N 1.124 109.768 108.800 -0.260 0.000 2.249 51 G HA2 -0.317 3.424 3.960 -0.366 0.000 0.273 51 G HA3 -0.317 3.424 3.960 -0.366 0.000 0.273 51 G C 0.552 175.321 174.900 -0.217 0.000 1.036 51 G CA 0.671 45.639 45.100 -0.220 0.000 0.824 51 G HN 0.550 nan 8.290 nan 0.000 0.504 52 H N -1.843 117.213 119.070 -0.023 0.000 2.462 52 H HA 0.108 4.444 4.556 -0.367 0.000 0.292 52 H C 2.547 177.788 175.328 -0.145 0.000 1.049 52 H CA 1.606 57.609 56.048 -0.075 0.000 1.334 52 H CB 0.054 29.829 29.762 0.022 0.000 1.404 52 H HN 0.456 nan 8.280 nan 0.000 0.544 53 M N 0.487 120.141 119.600 0.089 0.000 2.175 53 M HA -0.076 4.185 4.480 -0.366 0.000 0.264 53 M C 1.904 178.113 176.300 -0.151 0.000 1.063 53 M CA 1.113 56.452 55.300 0.065 0.000 1.119 53 M CB -0.207 32.457 32.600 0.107 0.000 1.377 53 M HN 0.293 nan 8.290 nan 0.000 0.415 54 L N 0.091 121.150 121.223 -0.273 0.000 2.083 54 L HA -0.190 3.930 4.340 -0.366 0.000 0.209 54 L C 2.342 179.006 176.870 -0.344 0.000 1.083 54 L CA 2.051 56.599 54.840 -0.486 0.000 0.752 54 L CB -0.986 40.859 42.059 -0.356 0.000 0.899 54 L HN 0.588 nan 8.230 nan 0.000 0.433 55 Q N -1.561 118.102 119.800 -0.228 0.000 2.084 55 Q HA -0.311 3.810 4.340 -0.366 0.000 0.202 55 Q C 2.270 178.124 176.000 -0.243 0.000 0.978 55 Q CA 1.913 57.596 55.803 -0.199 0.000 0.844 55 Q CB -0.234 28.437 28.738 -0.111 0.000 0.898 55 Q HN 0.748 nan 8.270 nan 0.000 0.426 56 H N -0.800 118.050 119.070 -0.367 0.000 2.353 56 H HA -0.183 4.152 4.556 -0.369 0.000 0.300 56 H C 1.931 177.085 175.328 -0.289 0.000 1.090 56 H CA 2.299 58.124 56.048 -0.371 0.000 1.327 56 H CB -0.306 29.216 29.762 -0.399 0.000 1.383 56 H HN 0.487 nan 8.280 nan 0.000 0.508 57 H N -0.486 118.329 119.070 -0.425 0.000 2.319 57 H HA -0.080 4.349 4.556 -0.212 0.000 0.299 57 H C 2.429 177.470 175.328 -0.477 0.000 1.092 57 H CA 2.201 57.942 56.048 -0.511 0.000 1.302 57 H CB -0.800 28.461 29.762 -0.835 0.000 1.373 57 H HN 0.466 nan 8.280 nan 0.000 0.497 58 G N -0.219 108.236 108.800 -0.575 0.000 2.422 58 G HA2 -0.337 3.403 3.960 -0.366 0.000 0.218 58 G HA3 -0.337 3.403 3.960 -0.366 0.000 0.218 58 G C 1.506 176.145 174.900 -0.435 0.000 1.146 58 G CA 0.927 45.724 45.100 -0.505 0.000 0.769 58 G HN 0.712 nan 8.290 nan 0.000 0.547 59 N N -0.087 118.369 118.700 -0.407 0.000 2.353 59 N HA 0.040 4.561 4.740 -0.366 0.000 0.185 59 N C 1.644 176.916 175.510 -0.396 0.000 1.098 59 N CA 1.374 54.223 53.050 -0.335 0.000 0.872 59 N CB 0.212 38.551 38.487 -0.247 0.000 0.970 59 N HN 0.327 nan 8.380 nan 0.000 0.467 60 S N -2.366 112.982 115.700 -0.586 0.000 2.575 60 S HA 0.370 4.620 4.470 -0.366 0.000 0.230 60 S C 1.600 175.886 174.600 -0.524 0.000 1.062 60 S CA 0.266 58.047 58.200 -0.699 0.000 0.913 60 S CB -0.336 62.068 63.200 -1.326 0.000 0.837 60 S HN 0.483 nan 8.310 nan 0.000 0.487 61 G N 1.393 109.894 108.800 -0.497 0.000 2.162 61 G HA2 -0.269 3.472 3.960 -0.366 0.000 0.260 61 G HA3 -0.269 3.472 3.960 -0.366 0.000 0.260 61 G C -0.103 174.845 174.900 0.080 0.000 0.976 61 G CA 0.431 45.372 45.100 -0.265 0.000 0.655 61 G HN 0.791 nan 8.290 nan 0.000 0.533 62 H N 1.066 120.118 119.070 -0.030 0.000 2.886 62 H HA 0.202 4.533 4.556 -0.375 0.000 0.329 62 H C -0.813 174.698 175.328 0.306 0.000 1.044 62 H CA -1.035 55.093 56.048 0.133 0.000 1.456 62 H CB 1.430 31.259 29.762 0.112 0.000 1.464 62 H HN 0.225 nan 8.280 nan 0.000 0.573 63 P HA -0.035 nan 4.420 nan 0.000 0.217 63 P C 0.003 177.378 177.300 0.124 0.000 1.153 63 P CA 0.760 64.052 63.100 0.320 0.000 0.843 63 P CB 1.059 32.903 31.700 0.240 0.000 0.794 64 L N 0.736 122.021 121.223 0.103 0.000 2.341 64 L HA 0.440 4.560 4.340 -0.366 0.000 0.278 64 L C -0.257 176.657 176.870 0.072 0.000 1.005 64 L CA -1.026 53.824 54.840 0.017 0.000 0.818 64 L CB 2.336 44.395 42.059 -0.001 0.000 1.259 64 L HN -0.210 nan 8.230 nan 0.000 0.418 65 V N 1.303 121.271 119.914 0.089 0.000 2.876 65 V HA 0.660 4.561 4.120 -0.366 0.000 0.312 65 V C -1.105 175.225 176.094 0.393 0.000 1.085 65 V CA -0.931 61.494 62.300 0.208 0.000 0.945 65 V CB 2.125 34.080 31.823 0.220 0.000 1.017 65 V HN 0.558 nan 8.190 nan 0.000 0.428 66 L N 2.955 124.370 121.223 0.319 0.000 2.313 66 L HA 0.727 4.848 4.340 -0.366 0.000 0.283 66 L C 0.412 177.270 176.870 -0.020 0.000 1.013 66 L CA 0.134 55.107 54.840 0.221 0.000 0.816 66 L CB 1.830 43.953 42.059 0.106 0.000 1.236 66 L HN 1.030 nan 8.230 nan 0.000 0.419 67 S N 3.583 119.055 115.700 -0.379 0.000 2.510 67 S HA 0.162 4.413 4.470 -0.366 0.000 0.279 67 S C 0.588 174.956 174.600 -0.388 0.000 1.284 67 S CA -0.106 57.463 58.200 -1.050 0.000 1.059 67 S CB 0.244 62.678 63.200 -1.276 0.000 0.901 67 S HN 0.573 nan 8.310 nan 0.000 0.491 68 Y N 4.232 124.286 120.300 -0.411 0.000 2.529 68 Y HA 0.201 4.537 4.550 -0.356 0.000 0.290 68 Y C 1.362 177.120 175.900 -0.237 0.000 1.177 68 Y CA -0.240 57.718 58.100 -0.236 0.000 1.305 68 Y CB -0.541 37.821 38.460 -0.163 0.000 1.047 68 Y HN 0.624 nan 8.280 nan 0.000 0.522 69 I N -0.136 120.350 120.570 -0.140 0.000 2.364 69 I HA -0.131 3.819 4.170 -0.366 0.000 0.241 69 I C 1.449 177.530 176.117 -0.060 0.000 1.082 69 I CA 1.560 62.794 61.300 -0.110 0.000 1.401 69 I CB 0.021 37.951 38.000 -0.117 0.000 1.126 69 I HN 0.042 nan 8.210 nan 0.000 0.429 70 D N 0.381 120.730 120.400 -0.084 0.000 2.503 70 D HA 0.086 4.507 4.640 -0.366 0.000 0.218 70 D C 0.908 177.219 176.300 0.018 0.000 1.183 70 D CA -0.183 53.810 54.000 -0.013 0.000 0.827 70 D CB -0.124 40.651 40.800 -0.042 0.000 1.034 70 D HN 0.253 nan 8.370 nan 0.000 0.510 71 L N 0.549 121.779 121.223 0.012 0.000 4.001 71 L HA -0.218 3.902 4.340 -0.366 0.000 0.413 71 L C 0.026 176.949 176.870 0.089 0.000 1.185 71 L CA 0.610 55.499 54.840 0.083 0.000 0.963 71 L CB -2.672 39.491 42.059 0.174 0.000 1.976 71 L HN 0.281 nan 8.230 nan 0.000 0.939 72 S N -0.854 114.872 115.700 0.044 0.000 2.610 72 S HA 0.791 5.041 4.470 -0.366 0.000 0.273 72 S C 0.230 175.031 174.600 0.335 0.000 1.274 72 S CA -0.158 58.127 58.200 0.142 0.000 1.023 72 S CB 2.313 65.513 63.200 -0.001 0.000 0.962 72 S HN 0.473 nan 8.310 nan 0.000 0.523 73 A N 3.100 126.180 122.820 0.433 0.000 2.303 73 A HA 0.576 4.677 4.320 -0.366 0.000 0.320 73 A C -0.842 177.054 177.584 0.519 0.000 1.192 73 A CA -0.759 51.537 52.037 0.431 0.000 0.821 73 A CB 0.572 19.734 19.000 0.271 0.000 1.188 73 A HN 0.936 nan 8.150 nan 0.000 0.492 74 W N 3.533 124.929 121.300 0.160 0.000 2.632 74 W HA 0.500 5.007 4.660 -0.255 0.000 0.328 74 W C -1.331 174.954 176.519 -0.391 0.000 1.044 74 W CA -0.803 56.399 57.345 -0.239 0.000 1.225 74 W CB 1.769 30.907 29.460 -0.537 0.000 1.396 74 W HN 0.740 nan 8.180 nan 0.000 0.499 75 C N 6.778 125.505 119.300 -0.955 0.000 2.273 75 C HA 0.295 4.535 4.460 -0.366 0.000 0.328 75 C C 0.990 175.288 174.990 -1.154 0.000 1.275 75 C CA -0.384 58.152 59.018 -0.804 0.000 1.704 75 C CB -0.747 26.709 27.740 -0.474 0.000 2.326 75 C HN 0.750 nan 8.230 nan 0.000 0.517 76 Y N 3.199 123.062 120.300 -0.727 0.000 2.439 76 Y HA -0.024 4.217 4.550 -0.516 0.000 0.292 76 Y C 1.603 177.103 175.900 -0.667 0.000 1.130 76 Y CA 1.701 59.353 58.100 -0.746 0.000 1.254 76 Y CB -0.505 37.170 38.460 -1.307 0.000 1.000 76 Y HN 0.817 nan 8.280 nan 0.000 0.554 77 Y N -2.370 117.680 120.300 -0.417 0.000 2.176 77 Y HA -0.160 4.193 4.550 -0.329 0.000 0.291 77 Y C 2.470 178.221 175.900 -0.248 0.000 1.122 77 Y CA 1.196 59.109 58.100 -0.310 0.000 1.128 77 Y CB -0.898 37.225 38.460 -0.561 0.000 1.005 77 Y HN -0.003 nan 8.280 nan 0.000 0.509 78 C N -0.434 118.776 119.300 -0.150 0.000 2.481 78 C HA -0.064 4.177 4.460 -0.366 0.000 0.275 78 C C 0.748 175.542 174.990 -0.326 0.000 1.419 78 C CA 0.264 59.182 59.018 -0.167 0.000 1.773 78 C CB -1.463 26.182 27.740 -0.158 0.000 1.862 78 C HN 0.553 nan 8.230 nan 0.000 0.530 79 Q N -0.765 118.695 119.800 -0.566 0.000 2.452 79 Q HA -0.181 3.940 4.340 -0.366 0.000 0.318 79 Q C -0.231 175.192 176.000 -0.961 0.000 1.386 79 Q CA 0.443 55.844 55.803 -0.671 0.000 0.872 79 Q CB -1.535 27.127 28.738 -0.127 0.000 1.151 79 Q HN 0.822 nan 8.270 nan 0.000 0.417 80 A N -0.223 121.660 122.820 -1.561 0.000 2.612 80 A HA 0.698 4.798 4.320 -0.366 0.000 0.293 80 A C -1.458 175.610 177.584 -0.861 0.000 1.075 80 A CA -0.796 50.703 52.037 -0.897 0.000 0.680 80 A CB 0.904 19.705 19.000 -0.332 0.000 1.279 80 A HN 0.199 nan 8.150 nan 0.000 0.411 81 Y N 0.058 120.340 120.300 -0.030 0.000 2.336 81 Y HA 0.477 4.842 4.550 -0.309 0.000 0.331 81 Y C 0.503 176.430 175.900 0.045 0.000 1.211 81 Y CA 0.118 58.298 58.100 0.133 0.000 1.346 81 Y CB 1.200 39.822 38.460 0.270 0.000 1.271 81 Y HN 0.402 nan 8.280 nan 0.000 0.538 82 V N 2.314 122.368 119.914 0.233 0.000 2.656 82 V HA 0.352 4.252 4.120 -0.366 0.000 0.307 82 V C -1.251 174.994 176.094 0.253 0.000 1.051 82 V CA -0.912 61.483 62.300 0.158 0.000 0.893 82 V CB 1.788 33.622 31.823 0.018 0.000 0.999 82 V HN 0.776 nan 8.190 nan 0.000 0.426 83 H N 3.217 122.382 119.070 0.158 0.000 2.667 83 H HA 0.737 5.072 4.556 -0.369 0.000 0.353 83 H C -1.120 174.340 175.328 0.220 0.000 1.072 83 H CA -0.237 55.910 56.048 0.165 0.000 1.214 83 H CB 1.300 31.140 29.762 0.130 0.000 1.600 83 H HN 0.851 nan 8.280 nan 0.000 0.527 84 H N 2.510 121.222 119.070 -0.597 0.000 3.014 84 H HA 0.078 4.417 4.556 -0.362 0.000 0.337 84 H C 0.313 175.445 175.328 -0.327 0.000 1.320 84 H CA 0.093 55.964 56.048 -0.296 0.000 1.128 84 H CB 1.962 31.680 29.762 -0.073 0.000 1.862 84 H HN 0.581 nan 8.280 nan 0.000 0.536 85 Q N 2.016 121.501 119.800 -0.525 0.000 2.173 85 Q HA -0.147 3.974 4.340 -0.366 0.000 0.208 85 Q C 1.944 177.970 176.000 0.043 0.000 0.989 85 Q CA 2.299 57.971 55.803 -0.219 0.000 0.872 85 Q CB -0.796 27.783 28.738 -0.264 0.000 0.909 85 Q HN 0.637 nan 8.270 nan 0.000 0.420 86 A N -0.386 122.631 122.820 0.328 0.000 2.125 86 A HA 0.059 4.160 4.320 -0.366 0.000 0.219 86 A C 1.918 179.576 177.584 0.122 0.000 1.156 86 A CA 1.423 53.590 52.037 0.217 0.000 0.671 86 A CB -0.308 18.802 19.000 0.183 0.000 0.794 86 A HN 0.587 nan 8.150 nan 0.000 0.459 87 L N -1.417 119.857 121.223 0.085 0.000 2.640 87 L HA 0.175 4.295 4.340 -0.366 0.000 0.230 87 L C 1.907 178.843 176.870 0.110 0.000 1.123 87 L CA -0.221 54.671 54.840 0.087 0.000 0.900 87 L CB 0.045 42.148 42.059 0.073 0.000 1.146 87 L HN 0.273 nan 8.230 nan 0.000 0.484 88 L N 0.154 121.426 121.223 0.082 0.000 2.056 88 L HA -0.153 3.968 4.340 -0.366 0.000 0.207 88 L C 2.050 178.997 176.870 0.128 0.000 1.078 88 L CA 1.805 56.715 54.840 0.118 0.000 0.749 88 L CB -0.311 41.797 42.059 0.082 0.000 0.901 88 L HN 0.194 nan 8.230 nan 0.000 0.433 89 D N -0.686 119.781 120.400 0.112 0.000 2.087 89 D HA -0.181 4.239 4.640 -0.366 0.000 0.192 89 D C 2.287 178.667 176.300 0.133 0.000 0.993 89 D CA 2.140 56.206 54.000 0.110 0.000 0.828 89 D CB -0.535 40.321 40.800 0.093 0.000 0.968 89 D HN 0.363 nan 8.370 nan 0.000 0.448 90 V N -0.521 119.491 119.914 0.163 0.000 2.343 90 V HA -0.197 3.704 4.120 -0.366 0.000 0.247 90 V C 2.077 178.293 176.094 0.204 0.000 1.051 90 V CA 1.503 63.925 62.300 0.204 0.000 1.036 90 V CB -0.678 31.303 31.823 0.263 0.000 0.654 90 V HN 0.031 nan 8.190 nan 0.000 0.451 91 K N 0.348 120.867 120.400 0.198 0.000 2.097 91 K HA -0.110 3.990 4.320 -0.366 0.000 0.205 91 K C 2.297 179.019 176.600 0.205 0.000 1.050 91 K CA 1.499 57.912 56.287 0.209 0.000 0.938 91 K CB -0.339 32.294 32.500 0.221 0.000 0.718 91 K HN 0.495 nan 8.250 nan 0.000 0.442 92 N N 0.987 119.791 118.700 0.174 0.000 2.106 92 N HA -0.093 4.427 4.740 -0.366 0.000 0.188 92 N C 1.746 177.359 175.510 0.171 0.000 1.029 92 N CA 0.939 54.087 53.050 0.164 0.000 0.848 92 N CB 0.036 38.605 38.487 0.136 0.000 1.007 92 N HN 0.056 nan 8.380 nan 0.000 0.423 93 I N 1.535 122.189 120.570 0.140 0.000 2.226 93 I HA -0.167 3.784 4.170 -0.366 0.000 0.245 93 I C 2.370 178.553 176.117 0.109 0.000 1.100 93 I CA 0.616 61.981 61.300 0.107 0.000 1.374 93 I CB -1.506 36.544 38.000 0.085 0.000 1.057 93 I HN 0.003 nan 8.210 nan 0.000 0.413 94 A N 0.011 122.921 122.820 0.149 0.000 1.877 94 A HA -0.260 3.841 4.320 -0.366 0.000 0.216 94 A C 2.373 180.012 177.584 0.092 0.000 1.186 94 A CA 1.636 53.747 52.037 0.124 0.000 0.620 94 A CB -1.107 18.025 19.000 0.219 0.000 0.822 94 A HN 0.465 nan 8.150 nan 0.000 0.443 95 H N -0.168 118.961 119.070 0.099 0.000 2.352 95 H HA -0.136 4.200 4.556 -0.367 0.000 0.299 95 H C 2.137 177.548 175.328 0.138 0.000 1.097 95 H CA 2.155 58.301 56.048 0.164 0.000 1.311 95 H CB -0.049 29.802 29.762 0.148 0.000 1.377 95 H HN 0.649 nan 8.280 nan 0.000 0.504 96 Q N -0.096 119.831 119.800 0.213 0.000 2.124 96 Q HA -0.132 3.988 4.340 -0.366 0.000 0.202 96 Q C 2.318 178.327 176.000 0.016 0.000 0.977 96 Q CA 1.037 56.916 55.803 0.127 0.000 0.850 96 Q CB -0.066 28.728 28.738 0.094 0.000 0.901 96 Q HN 0.521 nan 8.270 nan 0.000 0.429 97 N N 0.885 119.564 118.700 -0.035 0.000 2.216 97 N HA -0.164 4.356 4.740 -0.366 0.000 0.183 97 N C 1.709 177.095 175.510 -0.206 0.000 1.017 97 N CA 0.908 53.892 53.050 -0.109 0.000 0.861 97 N CB 0.165 38.575 38.487 -0.128 0.000 0.986 97 N HN 0.123 nan 8.380 nan 0.000 0.428 98 K N -0.652 119.564 120.400 -0.306 0.000 2.044 98 K HA -0.039 4.062 4.320 -0.366 0.000 0.204 98 K C 0.931 177.130 176.600 -0.669 0.000 1.049 98 K CA 1.125 57.058 56.287 -0.589 0.000 0.945 98 K CB 0.041 32.017 32.500 -0.873 0.000 0.724 98 K HN 0.074 nan 8.250 nan 0.000 0.440 99 F N -0.003 119.790 119.950 -0.261 0.000 2.704 99 F HA 0.320 4.627 4.527 -0.368 0.000 0.304 99 F C 0.903 176.639 175.800 -0.107 0.000 1.094 99 F CA 0.324 58.188 58.000 -0.227 0.000 1.275 99 F CB 1.003 39.765 39.000 -0.396 0.000 1.073 99 F HN 0.254 nan 8.300 nan 0.000 0.586 100 G N 0.441 109.273 108.800 0.053 0.000 2.760 100 G HA2 -0.231 3.510 3.960 -0.366 0.000 0.246 100 G HA3 -0.231 3.510 3.960 -0.366 0.000 0.246 100 G C 0.361 175.322 174.900 0.102 0.000 1.359 100 G CA -0.046 45.087 45.100 0.055 0.000 0.861 100 G HN -0.004 nan 8.290 nan 0.000 0.541 101 E N -0.401 119.845 120.200 0.076 0.000 2.318 101 E HA 0.096 4.227 4.350 -0.366 0.000 0.193 101 E C 1.267 177.932 176.600 0.109 0.000 0.998 101 E CA 0.919 57.371 56.400 0.086 0.000 0.859 101 E CB 0.124 29.846 29.700 0.038 0.000 0.812 101 E HN 0.625 nan 8.360 nan 0.000 0.492 102 D N 0.754 121.210 120.400 0.093 0.000 2.767 102 D HA 0.031 4.451 4.640 -0.366 0.000 0.231 102 D C -0.461 175.906 176.300 0.112 0.000 1.105 102 D CA 0.150 54.203 54.000 0.088 0.000 1.024 102 D CB -0.510 40.327 40.800 0.062 0.000 1.123 102 D HN -0.001 nan 8.370 nan 0.000 0.470 103 M N 1.185 120.877 119.600 0.153 0.000 2.591 103 M HA 0.310 4.570 4.480 -0.366 0.000 0.306 103 M C -1.675 174.727 176.300 0.169 0.000 1.190 103 M CA -2.231 53.193 55.300 0.206 0.000 0.889 103 M CB 1.385 34.182 32.600 0.328 0.000 1.728 103 M HN -0.132 nan 8.290 nan 0.000 0.458 104 P HA 0.023 nan 4.420 nan 0.000 0.241 104 P C -0.360 176.865 177.300 -0.124 0.000 1.191 104 P CA 0.708 63.777 63.100 -0.051 0.000 0.771 104 P CB -0.100 31.508 31.700 -0.153 0.000 0.929 105 H N 1.970 121.006 119.070 -0.057 0.000 2.899 105 H HA 0.229 4.566 4.556 -0.366 0.000 0.303 105 H C -1.839 173.413 175.328 -0.126 0.000 1.042 105 H CA -1.298 54.666 56.048 -0.139 0.000 1.479 105 H CB -0.901 28.675 29.762 -0.309 0.000 1.493 105 H HN 0.068 nan 8.280 nan 0.000 0.534 106 P HA -0.012 nan 4.420 nan 0.000 0.260 106 P C -0.388 176.861 177.300 -0.084 0.000 1.185 106 P CA 0.197 63.216 63.100 -0.135 0.000 0.763 106 P CB 0.223 31.852 31.700 -0.118 0.000 0.776 107 H N 0.000 119.078 119.070 0.013 0.000 2.539 107 H HA 0.000 4.336 4.556 -0.366 0.000 0.296 107 H CA 0.000 56.062 56.048 0.024 0.000 1.023 107 H CB 0.000 29.788 29.762 0.043 0.000 1.292 107 H HN 0.000 nan 8.280 nan 0.000 0.496