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 2wdn_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.756 174.700 0.093 0.000 1.109 3 T CA 0.000 62.130 62.100 0.049 0.000 1.349 3 T CB 0.000 68.879 68.868 0.019 0.000 0.612 4 A N -0.114 122.714 122.820 0.014 0.000 2.640 4 A HA -0.224 4.096 4.320 -0.000 0.000 0.233 4 A C 1.000 178.452 177.584 -0.220 0.000 0.621 4 A CA 1.948 53.922 52.037 -0.105 0.000 1.214 4 A CB -2.673 16.255 19.000 -0.122 0.000 1.351 4 A HN 1.480 nan 8.150 nan 0.000 0.694 5 Y N 0.709 121.011 120.300 0.003 0.000 2.458 5 Y HA 0.254 4.804 4.550 -0.000 0.000 0.256 5 Y C 1.507 177.416 175.900 0.015 0.000 1.159 5 Y CA 0.426 58.537 58.100 0.018 0.000 1.261 5 Y CB 0.411 38.880 38.460 0.014 0.000 1.119 5 Y HN 0.438 nan 8.280 nan 0.000 0.524 6 D N -0.587 119.880 120.400 0.111 0.000 2.339 6 D HA 0.006 4.646 4.640 -0.000 0.000 0.217 6 D C 1.807 178.114 176.300 0.011 0.000 1.050 6 D CA 0.561 54.583 54.000 0.037 0.000 0.856 6 D CB 0.706 41.490 40.800 -0.027 0.000 0.922 6 D HN 0.227 nan 8.370 nan 0.000 0.518 7 V N 0.803 120.732 119.914 0.026 0.000 2.379 7 V HA -0.051 4.069 4.120 -0.000 0.000 0.243 7 V C 0.936 177.063 176.094 0.054 0.000 1.035 7 V CA 0.713 63.039 62.300 0.043 0.000 1.035 7 V CB 0.076 31.892 31.823 -0.012 0.000 0.673 7 V HN 0.010 nan 8.190 nan 0.000 0.457 8 I N 0.752 121.334 120.570 0.021 0.000 2.325 8 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 8 I C 0.783 176.996 176.117 0.159 0.000 1.019 8 I CA 0.529 61.849 61.300 0.034 0.000 1.302 8 I CB 0.877 38.825 38.000 -0.087 0.000 1.401 8 I HN 0.013 nan 8.210 nan 0.000 0.485 9 L N 4.946 126.304 121.223 0.224 0.000 2.388 9 L HA 0.641 4.981 4.340 -0.000 0.000 0.209 9 L C 0.842 177.880 176.870 0.279 0.000 1.061 9 L CA 0.126 55.105 54.840 0.231 0.000 0.834 9 L CB -0.153 42.037 42.059 0.217 0.000 1.029 9 L HN 0.742 nan 8.230 nan 0.000 0.473 10 A N -0.391 122.655 122.820 0.376 0.000 2.583 10 A HA 0.583 4.903 4.320 -0.000 0.000 0.292 10 A C -2.846 174.968 177.584 0.384 0.000 1.045 10 A CA -0.784 51.477 52.037 0.374 0.000 0.672 10 A CB 0.555 19.769 19.000 0.357 0.000 1.283 10 A HN -0.200 nan 8.150 nan 0.000 0.419 11 P HA 0.320 nan 4.420 nan 0.000 0.274 11 P C 1.274 178.534 177.300 -0.067 0.000 1.237 11 P CA 0.365 63.492 63.100 0.044 0.000 0.793 11 P CB 0.682 32.425 31.700 0.071 0.000 0.977 12 V N 1.158 120.883 119.914 -0.316 0.000 2.215 12 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 12 V C 1.390 177.311 176.094 -0.288 0.000 1.047 12 V CA 1.178 63.174 62.300 -0.506 0.000 0.999 12 V CB -2.078 29.399 31.823 -0.577 0.000 0.635 12 V HN 0.511 nan 8.190 nan 0.000 0.450 13 L N 1.075 122.095 121.223 -0.338 0.000 3.315 13 L HA -0.099 4.241 4.340 -0.000 0.000 0.667 13 L C -0.126 176.559 176.870 -0.309 0.000 1.285 13 L CA 0.377 55.076 54.840 -0.235 0.000 1.127 13 L CB -2.337 39.783 42.059 0.101 0.000 1.759 13 L HN 0.966 nan 8.230 nan 0.000 0.886 14 S N -2.789 112.471 115.700 -0.733 0.000 2.550 14 S HA 0.564 5.034 4.470 -0.000 0.000 0.270 14 S C 0.519 174.832 174.600 -0.478 0.000 1.145 14 S CA -0.386 57.581 58.200 -0.388 0.000 0.852 14 S CB 2.490 65.525 63.200 -0.275 0.000 1.119 14 S HN 0.242 nan 8.310 nan 0.000 0.465 15 E N 1.790 121.922 120.200 -0.114 0.000 2.113 15 E HA -0.248 4.102 4.350 -0.000 0.000 0.210 15 E C 1.653 178.178 176.600 -0.125 0.000 1.040 15 E CA 2.366 58.766 56.400 -0.001 0.000 0.847 15 E CB -0.181 29.520 29.700 0.002 0.000 0.755 15 E HN 0.728 nan 8.360 nan 0.000 0.459 16 K N -0.987 119.287 120.400 -0.209 0.000 2.155 16 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 16 K C 1.994 178.354 176.600 -0.400 0.000 1.052 16 K CA 0.926 57.069 56.287 -0.241 0.000 0.948 16 K CB -0.180 32.204 32.500 -0.194 0.000 0.728 16 K HN 0.182 nan 8.250 nan 0.000 0.448 17 A N 0.664 123.132 122.820 -0.587 0.000 1.873 17 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 17 A C 1.884 178.806 177.584 -1.103 0.000 1.193 17 A CA 1.658 53.209 52.037 -0.810 0.000 0.629 17 A CB -0.988 17.434 19.000 -0.963 0.000 0.826 17 A HN 0.416 nan 8.150 nan 0.000 0.447 18 Y N -0.140 119.675 120.300 -0.809 0.000 2.242 18 Y HA 0.052 4.602 4.550 -0.000 0.000 0.291 18 Y C 2.902 178.384 175.900 -0.698 0.000 1.137 18 Y CA 0.159 57.622 58.100 -1.061 0.000 1.181 18 Y CB -1.200 37.056 38.460 -0.339 0.000 0.989 18 Y HN 0.312 nan 8.280 nan 0.000 0.527 19 A N 0.850 123.500 122.820 -0.282 0.000 1.915 19 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 19 A C 2.648 180.102 177.584 -0.216 0.000 1.198 19 A CA 2.384 54.312 52.037 -0.182 0.000 0.647 19 A CB -1.589 17.315 19.000 -0.161 0.000 0.825 19 A HN 0.507 nan 8.150 nan 0.000 0.456 20 G N -1.851 106.742 108.800 -0.344 0.000 2.448 20 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 20 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 20 G C 1.372 176.151 174.900 -0.203 0.000 1.127 20 G CA 0.749 45.686 45.100 -0.271 0.000 0.766 20 G HN 0.573 nan 8.290 nan 0.000 0.552 21 F N 1.539 121.311 119.950 -0.296 0.000 2.323 21 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 21 F C 3.001 178.646 175.800 -0.259 0.000 1.060 21 F CA 0.100 57.849 58.000 -0.418 0.000 1.398 21 F CB 0.033 38.877 39.000 -0.260 0.000 1.075 21 F HN 0.286 nan 8.300 nan 0.000 0.540 22 A N -0.169 122.663 122.820 0.020 0.000 1.883 22 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 22 A C 1.035 178.619 177.584 -0.000 0.000 1.186 22 A CA 1.350 53.393 52.037 0.010 0.000 0.624 22 A CB -0.408 18.590 19.000 -0.004 0.000 0.822 22 A HN 0.275 nan 8.150 nan 0.000 0.444 23 E N -1.826 118.362 120.200 -0.021 0.000 2.446 23 E HA 0.498 4.848 4.350 -0.000 0.000 0.251 23 E C 0.877 177.480 176.600 0.006 0.000 1.087 23 E CA 0.010 56.410 56.400 0.001 0.000 0.937 23 E CB 0.050 29.747 29.700 -0.004 0.000 1.254 23 E HN 0.129 nan 8.360 nan 0.000 0.479 24 G N 0.479 109.324 108.800 0.075 0.000 3.337 24 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.226 24 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.226 24 G C -0.257 174.754 174.900 0.185 0.000 1.295 24 G CA 0.052 45.269 45.100 0.196 0.000 1.427 24 G HN 0.062 nan 8.290 nan 0.000 0.535 25 K N 1.141 121.536 120.400 -0.008 0.000 2.231 25 K HA 0.250 4.570 4.320 -0.000 0.000 0.255 25 K C -1.065 175.476 176.600 -0.098 0.000 1.108 25 K CA -0.369 55.907 56.287 -0.019 0.000 0.997 25 K CB 0.492 32.948 32.500 -0.074 0.000 1.549 25 K HN 0.277 nan 8.250 nan 0.000 0.419 26 Y N 0.240 120.606 120.300 0.111 0.000 2.342 26 Y HA 0.215 4.765 4.550 -0.000 0.000 0.334 26 Y C 0.868 176.752 175.900 -0.028 0.000 1.067 26 Y CA -0.622 57.534 58.100 0.094 0.000 1.128 26 Y CB 1.922 40.399 38.460 0.028 0.000 1.200 26 Y HN 0.212 nan 8.280 nan 0.000 0.464 27 T N 3.989 118.467 114.554 -0.127 0.000 2.841 27 T HA 0.763 5.113 4.350 -0.000 0.000 0.283 27 T C -1.358 173.151 174.700 -0.318 0.000 1.000 27 T CA -0.513 61.507 62.100 -0.134 0.000 0.977 27 T CB 0.152 68.873 68.868 -0.245 0.000 0.979 27 T HN 0.309 nan 8.240 nan 0.000 0.446 28 F N 1.932 121.774 119.950 -0.181 0.000 2.603 28 F HA 0.572 5.099 4.527 -0.000 0.000 0.317 28 F C -0.467 175.225 175.800 -0.180 0.000 1.066 28 F CA -1.900 56.003 58.000 -0.161 0.000 0.941 28 F CB 1.171 40.146 39.000 -0.042 0.000 1.291 28 F HN 0.588 nan 8.300 nan 0.000 0.472 29 W N 2.901 124.334 121.300 0.221 0.000 2.356 29 W HA 0.532 5.192 4.660 -0.000 0.000 0.311 29 W C -0.046 176.545 176.519 0.119 0.000 1.328 29 W CA -0.537 56.882 57.345 0.122 0.000 1.251 29 W CB 0.961 30.481 29.460 0.101 0.000 1.280 29 W HN 0.417 nan 8.180 nan 0.000 0.524 30 V N 1.351 121.496 119.914 0.385 0.000 3.166 30 V HA 0.443 4.563 4.120 -0.000 0.000 0.317 30 V C -0.529 175.692 176.094 0.210 0.000 1.136 30 V CA -1.209 61.227 62.300 0.227 0.000 1.035 30 V CB 1.446 33.335 31.823 0.110 0.000 1.110 30 V HN 0.453 nan 8.190 nan 0.000 0.450 31 H N 3.613 122.726 119.070 0.072 0.000 2.944 31 H HA 0.385 4.941 4.556 -0.000 0.000 0.278 31 H C -1.526 173.825 175.328 0.037 0.000 1.083 31 H CA -1.302 54.777 56.048 0.051 0.000 1.479 31 H CB 0.976 30.761 29.762 0.039 0.000 1.486 31 H HN 0.529 nan 8.280 nan 0.000 0.493 32 P HA -0.330 nan 4.420 nan 0.000 0.225 32 P C 0.514 177.668 177.300 -0.244 0.000 1.154 32 P CA 1.642 64.616 63.100 -0.210 0.000 0.933 32 P CB 0.332 31.966 31.700 -0.111 0.000 0.790 33 K N -0.420 119.676 120.400 -0.507 0.000 2.611 33 K HA 0.224 4.544 4.320 -0.000 0.000 0.193 33 K C 1.093 177.629 176.600 -0.107 0.000 1.026 33 K CA 0.035 56.168 56.287 -0.256 0.000 1.063 33 K CB -0.576 31.796 32.500 -0.214 0.000 0.839 33 K HN 0.198 nan 8.250 nan 0.000 0.505 34 A N 1.003 123.766 122.820 -0.095 0.000 2.340 34 A HA 0.352 4.672 4.320 -0.000 0.000 0.268 34 A C 0.223 177.801 177.584 -0.010 0.000 1.100 34 A CA -0.192 51.852 52.037 0.012 0.000 0.803 34 A CB 0.436 19.462 19.000 0.044 0.000 1.043 34 A HN 0.133 nan 8.150 nan 0.000 0.488 35 T N 1.422 115.977 114.554 0.002 0.000 2.902 35 T HA 0.239 4.589 4.350 -0.000 0.000 0.280 35 T C 1.329 176.020 174.700 -0.016 0.000 0.992 35 T CA -0.657 61.441 62.100 -0.004 0.000 1.015 35 T CB 1.054 69.923 68.868 0.002 0.000 1.044 35 T HN 0.639 nan 8.240 nan 0.000 0.520 36 K N 0.822 121.213 120.400 -0.015 0.000 2.097 36 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 36 K C 2.303 178.887 176.600 -0.026 0.000 1.049 36 K CA 1.385 57.659 56.287 -0.022 0.000 0.933 36 K CB -0.419 32.072 32.500 -0.014 0.000 0.717 36 K HN 0.509 nan 8.250 nan 0.000 0.442 37 T N 1.589 116.131 114.554 -0.019 0.000 2.614 37 T HA -0.134 4.216 4.350 -0.000 0.000 0.263 37 T C 1.699 176.382 174.700 -0.028 0.000 1.055 37 T CA 1.296 63.383 62.100 -0.021 0.000 1.162 37 T CB -0.215 68.645 68.868 -0.012 0.000 0.863 37 T HN 0.321 nan 8.240 nan 0.000 0.414 38 E N 0.388 120.576 120.200 -0.020 0.000 2.136 38 E HA -0.180 4.170 4.350 -0.000 0.000 0.202 38 E C 2.193 178.765 176.600 -0.047 0.000 1.019 38 E CA 1.148 57.535 56.400 -0.022 0.000 0.819 38 E CB -0.259 29.442 29.700 0.000 0.000 0.739 38 E HN 0.319 nan 8.360 nan 0.000 0.458 39 I N 1.360 121.898 120.570 -0.053 0.000 2.076 39 I HA -0.311 3.859 4.170 -0.000 0.000 0.237 39 I C 2.512 178.560 176.117 -0.115 0.000 1.059 39 I CA 1.533 62.779 61.300 -0.091 0.000 1.317 39 I CB -1.252 36.699 38.000 -0.082 0.000 1.037 39 I HN 0.121 nan 8.210 nan 0.000 0.398 40 K N 1.299 121.648 120.400 -0.084 0.000 2.032 40 K HA -0.263 4.057 4.320 -0.000 0.000 0.218 40 K C 1.815 178.366 176.600 -0.082 0.000 1.054 40 K CA 2.535 58.775 56.287 -0.078 0.000 0.941 40 K CB -0.313 32.159 32.500 -0.047 0.000 0.720 40 K HN 0.439 nan 8.250 nan 0.000 0.449 41 N N -0.168 118.491 118.700 -0.068 0.000 2.166 41 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 41 N C 1.862 177.313 175.510 -0.097 0.000 1.019 41 N CA 0.785 53.794 53.050 -0.067 0.000 0.856 41 N CB -0.175 38.281 38.487 -0.052 0.000 0.993 41 N HN 0.341 nan 8.380 nan 0.000 0.426 42 A N 1.031 123.779 122.820 -0.121 0.000 1.855 42 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 42 A C 2.474 179.954 177.584 -0.174 0.000 1.191 42 A CA 1.092 53.028 52.037 -0.168 0.000 0.613 42 A CB -0.868 18.038 19.000 -0.157 0.000 0.829 42 A HN 0.074 nan 8.150 nan 0.000 0.442 43 V N 0.268 120.058 119.914 -0.206 0.000 2.233 43 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 43 V C 2.485 178.553 176.094 -0.044 0.000 1.050 43 V CA 2.410 64.562 62.300 -0.246 0.000 1.010 43 V CB -0.906 30.673 31.823 -0.408 0.000 0.637 43 V HN 0.639 nan 8.190 nan 0.000 0.444 44 E N 0.261 120.422 120.200 -0.065 0.000 2.086 44 E HA -0.259 4.091 4.350 -0.000 0.000 0.200 44 E C 1.959 178.561 176.600 0.004 0.000 1.012 44 E CA 2.051 58.441 56.400 -0.016 0.000 0.812 44 E CB -0.385 29.296 29.700 -0.031 0.000 0.743 44 E HN 0.791 nan 8.360 nan 0.000 0.453 45 T N -2.499 112.027 114.554 -0.046 0.000 3.361 45 T HA 0.360 4.710 4.350 -0.000 0.000 0.251 45 T C 0.863 175.504 174.700 -0.099 0.000 1.131 45 T CA 0.465 62.522 62.100 -0.072 0.000 1.001 45 T CB 0.544 69.339 68.868 -0.122 0.000 1.003 45 T HN 0.157 nan 8.240 nan 0.000 0.558 46 A N -0.271 122.557 122.820 0.013 0.000 2.664 46 A HA 0.605 4.925 4.320 -0.000 0.000 0.222 46 A C 0.679 178.174 177.584 -0.147 0.000 1.320 46 A CA -0.410 51.620 52.037 -0.011 0.000 1.029 46 A CB 0.344 19.353 19.000 0.016 0.000 1.318 46 A HN 0.438 nan 8.150 nan 0.000 0.589 47 F N 0.231 120.145 119.950 -0.061 0.000 2.899 47 F HA 0.310 4.837 4.527 -0.000 0.000 0.337 47 F C 0.411 176.179 175.800 -0.053 0.000 1.129 47 F CA -0.632 57.338 58.000 -0.050 0.000 1.128 47 F CB 0.187 39.145 39.000 -0.070 0.000 1.154 47 F HN 0.034 nan 8.300 nan 0.000 0.531 48 K N 1.502 121.958 120.400 0.093 0.000 3.356 48 K HA -0.152 4.168 4.320 -0.000 0.000 0.270 48 K C -0.351 176.275 176.600 0.044 0.000 0.901 48 K CA 0.689 57.002 56.287 0.044 0.000 0.688 48 K CB -1.597 30.913 32.500 0.016 0.000 1.460 48 K HN 0.257 nan 8.250 nan 0.000 0.458 49 V N -3.010 116.934 119.914 0.050 0.000 3.074 49 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 49 V C -0.101 175.999 176.094 0.010 0.000 1.117 49 V CA -1.205 61.110 62.300 0.024 0.000 1.014 49 V CB 2.295 34.122 31.823 0.008 0.000 1.057 49 V HN 0.236 nan 8.190 nan 0.000 0.438 50 K N 1.322 121.726 120.400 0.008 0.000 2.159 50 K HA 0.720 5.040 4.320 -0.000 0.000 0.266 50 K C -1.394 175.208 176.600 0.004 0.000 0.975 50 K CA -0.552 55.737 56.287 0.004 0.000 0.865 50 K CB 1.912 34.417 32.500 0.008 0.000 1.087 50 K HN 0.683 nan 8.250 nan 0.000 0.446 51 V N 4.755 124.666 119.914 -0.005 0.000 2.435 51 V HA 0.157 4.277 4.120 -0.000 0.000 0.290 51 V C 0.726 176.823 176.094 0.005 0.000 1.030 51 V CA -0.633 61.666 62.300 -0.001 0.000 0.881 51 V CB 1.510 33.320 31.823 -0.021 0.000 0.983 51 V HN 0.742 nan 8.190 nan 0.000 0.445 52 V N 3.252 123.176 119.914 0.016 0.000 3.565 52 V HA 0.290 4.410 4.120 -0.000 0.000 0.260 52 V C 0.467 176.568 176.094 0.011 0.000 1.231 52 V CA 0.687 62.995 62.300 0.014 0.000 1.100 52 V CB -0.125 31.710 31.823 0.020 0.000 0.807 52 V HN 0.884 nan 8.190 nan 0.000 0.454 53 K N -0.356 120.052 120.400 0.013 0.000 2.587 53 K HA 0.619 4.939 4.320 -0.000 0.000 0.276 53 K C -2.275 174.331 176.600 0.009 0.000 0.956 53 K CA -0.366 55.927 56.287 0.009 0.000 0.857 53 K CB 2.953 35.459 32.500 0.011 0.000 1.431 53 K HN -0.130 nan 8.250 nan 0.000 0.420 54 V N 1.714 121.628 119.914 0.001 0.000 2.925 54 V HA 0.497 4.617 4.120 -0.000 0.000 0.311 54 V C -1.213 174.878 176.094 -0.006 0.000 1.104 54 V CA -0.893 61.405 62.300 -0.003 0.000 0.954 54 V CB 2.301 34.115 31.823 -0.016 0.000 1.022 54 V HN 0.879 nan 8.190 nan 0.000 0.427 55 N N 0.760 119.455 118.700 -0.008 0.000 2.336 55 N HA 0.722 5.462 4.740 -0.000 0.000 0.290 55 N C -1.112 174.383 175.510 -0.024 0.000 1.058 55 N CA -0.530 52.511 53.050 -0.015 0.000 0.865 55 N CB 2.554 41.031 38.487 -0.018 0.000 1.581 55 N HN 0.859 nan 8.380 nan 0.000 0.480 56 T N -0.071 114.468 114.554 -0.025 0.000 2.916 56 T HA 0.805 5.155 4.350 -0.000 0.000 0.292 56 T C -1.032 173.647 174.700 -0.034 0.000 1.055 56 T CA -0.794 61.280 62.100 -0.044 0.000 1.009 56 T CB 1.587 70.419 68.868 -0.060 0.000 1.118 56 T HN 0.311 nan 8.240 nan 0.000 0.497 57 L N -1.106 120.081 121.223 -0.060 0.000 2.643 57 L HA 0.512 4.852 4.340 -0.000 0.000 0.256 57 L C -1.273 175.572 176.870 -0.043 0.000 0.931 57 L CA -0.786 54.052 54.840 -0.004 0.000 0.895 57 L CB 0.570 42.645 42.059 0.025 0.000 1.430 57 L HN 0.909 nan 8.230 nan 0.000 0.419 58 H N 0.985 120.089 119.070 0.056 0.000 2.509 58 H HA 0.774 5.330 4.556 -0.000 0.000 0.359 58 H C -0.751 174.632 175.328 0.093 0.000 1.253 58 H CA -0.437 55.654 56.048 0.072 0.000 1.373 58 H CB 2.722 32.505 29.762 0.036 0.000 1.555 58 H HN 0.487 nan 8.280 nan 0.000 0.586 59 V N 2.441 122.487 119.914 0.221 0.000 2.509 59 V HA 0.127 4.247 4.120 -0.000 0.000 0.289 59 V C 0.313 176.465 176.094 0.098 0.000 1.026 59 V CA -0.719 61.680 62.300 0.166 0.000 0.872 59 V CB 1.500 33.462 31.823 0.232 0.000 1.017 59 V HN 0.643 nan 8.190 nan 0.000 0.436 60 R N 2.464 123.009 120.500 0.076 0.000 2.697 60 R HA 0.268 4.608 4.340 -0.000 0.000 0.265 60 R C 0.748 177.058 176.300 0.018 0.000 1.009 60 R CA 0.771 56.895 56.100 0.039 0.000 1.099 60 R CB 0.554 30.871 30.300 0.029 0.000 0.965 60 R HN 0.897 nan 8.270 nan 0.000 0.428 61 G N 3.581 112.380 108.800 -0.002 0.000 2.333 61 G HA2 0.127 4.087 3.960 -0.000 0.000 0.290 61 G HA3 0.127 4.087 3.960 -0.000 0.000 0.290 61 G C -0.724 174.171 174.900 -0.008 0.000 1.150 61 G CA -0.590 44.498 45.100 -0.020 0.000 0.895 61 G HN 0.556 nan 8.290 nan 0.000 0.444 62 K N 1.431 121.828 120.400 -0.006 0.000 2.484 62 K HA 0.013 4.333 4.320 -0.000 0.000 0.280 62 K C 0.531 177.131 176.600 0.000 0.000 1.013 62 K CA 0.386 56.674 56.287 0.002 0.000 1.029 62 K CB 0.638 33.141 32.500 0.005 0.000 0.902 62 K HN 0.671 nan 8.250 nan 0.000 0.481 63 K N 3.195 123.598 120.400 0.004 0.000 2.250 63 K HA 0.187 4.507 4.320 -0.000 0.000 0.280 63 K C -0.693 175.912 176.600 0.009 0.000 1.098 63 K CA -0.380 55.911 56.287 0.005 0.000 0.916 63 K CB 0.822 33.326 32.500 0.006 0.000 1.209 63 K HN 0.213 nan 8.250 nan 0.000 0.461 64 K N 2.149 122.555 120.400 0.010 0.000 2.139 64 K HA 0.383 4.703 4.320 -0.000 0.000 0.243 64 K C -0.688 175.925 176.600 0.023 0.000 0.983 64 K CA -1.035 55.260 56.287 0.014 0.000 0.890 64 K CB 1.538 34.046 32.500 0.012 0.000 1.090 64 K HN 0.519 nan 8.250 nan 0.000 0.445 65 R N 1.874 122.390 120.500 0.026 0.000 2.686 65 R HA 0.482 4.822 4.340 -0.000 0.000 0.283 65 R C -1.806 174.521 176.300 0.045 0.000 0.978 65 R CA -0.678 55.445 56.100 0.037 0.000 0.897 65 R CB 1.047 31.361 30.300 0.025 0.000 1.192 65 R HN 0.595 nan 8.270 nan 0.000 0.457 66 L N 5.194 126.462 121.223 0.076 0.000 2.372 66 L HA 0.530 4.870 4.340 -0.000 0.000 0.274 66 L C 0.173 177.120 176.870 0.128 0.000 0.988 66 L CA 0.399 55.293 54.840 0.090 0.000 0.833 66 L CB 1.386 43.502 42.059 0.095 0.000 1.236 66 L HN 1.015 nan 8.230 nan 0.000 0.410 67 G N 4.763 113.601 108.800 0.062 0.000 2.528 67 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.262 67 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.262 67 G C 0.345 175.181 174.900 -0.106 0.000 1.200 67 G CA 0.564 45.668 45.100 0.007 0.000 0.951 67 G HN 1.039 nan 8.290 nan 0.000 0.566 68 R N -0.545 119.751 120.500 -0.339 0.000 2.310 68 R HA 0.345 4.685 4.340 -0.000 0.000 0.202 68 R C 0.529 176.601 176.300 -0.380 0.000 0.933 68 R CA 0.572 56.448 56.100 -0.373 0.000 1.054 68 R CB -0.163 29.870 30.300 -0.445 0.000 0.985 68 R HN 0.485 nan 8.270 nan 0.000 0.489 69 Y N 1.684 121.984 120.300 -0.001 0.000 2.585 69 Y HA 0.211 4.761 4.550 -0.000 0.000 0.354 69 Y C 0.186 176.085 175.900 -0.002 0.000 1.024 69 Y CA -0.917 57.183 58.100 -0.001 0.000 1.321 69 Y CB 0.434 38.893 38.460 -0.001 0.000 1.151 69 Y HN 0.031 nan 8.280 nan 0.000 0.525 70 L N 3.742 125.027 121.223 0.104 0.000 2.326 70 L HA 0.764 5.104 4.340 -0.000 0.000 0.278 70 L C 0.400 177.309 176.870 0.065 0.000 1.092 70 L CA 0.182 55.059 54.840 0.062 0.000 0.810 70 L CB 0.639 42.715 42.059 0.028 0.000 1.153 70 L HN 0.807 nan 8.230 nan 0.000 0.439 71 G N 3.426 112.254 108.800 0.046 0.000 2.663 71 G HA2 0.566 4.526 3.960 -0.000 0.000 0.299 71 G HA3 0.566 4.526 3.960 -0.000 0.000 0.299 71 G C -1.993 172.917 174.900 0.018 0.000 1.372 71 G CA -0.648 44.471 45.100 0.032 0.000 0.781 71 G HN 0.402 nan 8.290 nan 0.000 0.491 72 K N 0.068 120.474 120.400 0.009 0.000 2.422 72 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 72 K C -0.223 176.373 176.600 -0.008 0.000 0.933 72 K CA -0.717 55.571 56.287 0.001 0.000 0.798 72 K CB 2.188 34.687 32.500 -0.001 0.000 1.238 72 K HN 0.509 nan 8.250 nan 0.000 0.428 73 R N 2.144 122.635 120.500 -0.015 0.000 2.531 73 R HA 0.336 4.676 4.340 -0.000 0.000 0.273 73 R C -2.039 174.237 176.300 -0.039 0.000 1.070 73 R CA -1.787 54.295 56.100 -0.030 0.000 1.112 73 R CB -0.026 30.250 30.300 -0.039 0.000 1.049 73 R HN 0.474 nan 8.270 nan 0.000 0.508 74 P HA -0.043 nan 4.420 nan 0.000 0.267 74 P C -0.998 176.261 177.300 -0.069 0.000 1.200 74 P CA 0.136 63.204 63.100 -0.053 0.000 0.772 74 P CB 0.507 32.172 31.700 -0.060 0.000 0.855 75 D N 1.823 122.199 120.400 -0.041 0.000 2.264 75 D HA 0.420 5.060 4.640 -0.000 0.000 0.249 75 D C 0.285 176.560 176.300 -0.042 0.000 1.070 75 D CA 0.076 54.061 54.000 -0.025 0.000 0.912 75 D CB 0.626 41.436 40.800 0.016 0.000 1.193 75 D HN 0.264 nan 8.370 nan 0.000 0.427 76 R N 0.613 121.083 120.500 -0.050 0.000 2.836 76 R HA 0.573 4.913 4.340 -0.000 0.000 0.269 76 R C -0.831 175.522 176.300 0.089 0.000 1.010 76 R CA -1.114 54.948 56.100 -0.063 0.000 0.930 76 R CB 1.424 31.497 30.300 -0.379 0.000 1.218 76 R HN 0.194 nan 8.270 nan 0.000 0.473 77 K N 1.389 121.860 120.400 0.118 0.000 2.270 77 K HA 0.404 4.724 4.320 -0.000 0.000 0.255 77 K C -1.245 175.521 176.600 0.277 0.000 0.936 77 K CA -0.836 55.477 56.287 0.044 0.000 0.809 77 K CB 1.160 33.536 32.500 -0.207 0.000 1.131 77 K HN 0.709 nan 8.250 nan 0.000 0.427 78 K N 2.055 122.560 120.400 0.175 0.000 2.397 78 K HA 0.663 4.983 4.320 -0.000 0.000 0.253 78 K C -1.450 175.121 176.600 -0.048 0.000 0.932 78 K CA -0.918 55.395 56.287 0.042 0.000 0.795 78 K CB 2.055 34.354 32.500 -0.335 0.000 1.159 78 K HN 0.480 nan 8.250 nan 0.000 0.424 79 A N 4.001 126.807 122.820 -0.023 0.000 2.311 79 A HA 0.689 5.009 4.320 -0.000 0.000 0.334 79 A C -0.868 176.726 177.584 0.017 0.000 1.139 79 A CA -1.027 51.004 52.037 -0.010 0.000 0.830 79 A CB 1.097 20.095 19.000 -0.002 0.000 1.234 79 A HN 0.863 nan 8.150 nan 0.000 0.483 80 I N 2.450 123.029 120.570 0.016 0.000 2.503 80 I HA 0.502 4.672 4.170 -0.000 0.000 0.282 80 I C -0.907 175.248 176.117 0.063 0.000 1.059 80 I CA -0.555 60.767 61.300 0.037 0.000 1.081 80 I CB 1.071 39.041 38.000 -0.049 0.000 1.210 80 I HN 0.581 nan 8.210 nan 0.000 0.450 81 V N 4.604 124.603 119.914 0.141 0.000 2.743 81 V HA 0.599 4.719 4.120 -0.000 0.000 0.301 81 V C -0.245 175.932 176.094 0.138 0.000 1.057 81 V CA -0.536 61.829 62.300 0.109 0.000 1.006 81 V CB 1.484 33.358 31.823 0.084 0.000 1.024 81 V HN 0.850 nan 8.190 nan 0.000 0.473 82 Q N 2.977 122.831 119.800 0.090 0.000 2.431 82 Q HA 0.483 4.823 4.340 -0.000 0.000 0.249 82 Q C -0.955 175.102 176.000 0.095 0.000 1.025 82 Q CA -0.376 55.484 55.803 0.095 0.000 0.835 82 Q CB 0.973 29.742 28.738 0.051 0.000 1.207 82 Q HN 0.806 nan 8.270 nan 0.000 0.490 83 V N 3.344 123.347 119.914 0.148 0.000 2.572 83 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 83 V C 0.653 176.797 176.094 0.082 0.000 1.039 83 V CA -0.236 62.126 62.300 0.103 0.000 1.055 83 V CB 0.470 32.366 31.823 0.121 0.000 0.969 83 V HN 0.948 nan 8.190 nan 0.000 0.482 84 A N 8.764 131.614 122.820 0.050 0.000 2.609 84 A HA 0.209 4.529 4.320 -0.000 0.000 0.232 84 A C -1.420 176.194 177.584 0.049 0.000 1.041 84 A CA -0.504 51.558 52.037 0.041 0.000 0.753 84 A CB -0.661 18.355 19.000 0.027 0.000 0.966 84 A HN 0.793 nan 8.150 nan 0.000 0.510 85 P HA 0.006 nan 4.420 nan 0.000 0.268 85 P C 1.179 178.504 177.300 0.042 0.000 1.189 85 P CA 1.470 64.596 63.100 0.043 0.000 0.771 85 P CB 0.302 32.020 31.700 0.030 0.000 0.822 86 G N 1.515 110.342 108.800 0.045 0.000 4.039 86 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 86 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 86 G C 0.371 175.302 174.900 0.051 0.000 1.391 86 G CA 0.444 45.569 45.100 0.041 0.000 0.920 86 G HN 0.668 nan 8.290 nan 0.000 0.599 87 Q N 1.280 121.111 119.800 0.051 0.000 2.839 87 Q HA 0.445 4.785 4.340 -0.000 0.000 0.229 87 Q C 0.397 176.445 176.000 0.079 0.000 1.140 87 Q CA 1.160 56.993 55.803 0.050 0.000 1.077 87 Q CB 0.137 28.898 28.738 0.038 0.000 1.335 87 Q HN 0.869 nan 8.270 nan 0.000 0.610 88 K N -1.493 118.939 120.400 0.053 0.000 2.653 88 K HA 0.332 4.652 4.320 -0.000 0.000 0.274 88 K C -1.541 175.014 176.600 -0.075 0.000 0.974 88 K CA -0.631 55.700 56.287 0.074 0.000 0.868 88 K CB 0.412 33.009 32.500 0.162 0.000 1.408 88 K HN 0.428 nan 8.250 nan 0.000 0.397 89 I N 3.317 123.668 120.570 -0.366 0.000 2.308 89 I HA 0.023 4.193 4.170 -0.000 0.000 0.293 89 I C 1.032 177.091 176.117 -0.096 0.000 1.078 89 I CA -0.406 60.719 61.300 -0.291 0.000 1.292 89 I CB 0.894 38.525 38.000 -0.616 0.000 1.423 89 I HN 0.671 nan 8.210 nan 0.000 0.493 90 E N 4.520 124.713 120.200 -0.011 0.000 2.160 90 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 90 E C 2.158 178.762 176.600 0.006 0.000 0.991 90 E CA 1.290 57.689 56.400 -0.002 0.000 0.810 90 E CB -0.028 29.670 29.700 -0.002 0.000 0.742 90 E HN 0.819 nan 8.360 nan 0.000 0.466 91 A N 1.153 124.001 122.820 0.045 0.000 1.883 91 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 91 A C 2.073 179.693 177.584 0.060 0.000 1.186 91 A CA 1.209 53.291 52.037 0.075 0.000 0.624 91 A CB -0.609 18.492 19.000 0.168 0.000 0.822 91 A HN 0.245 nan 8.150 nan 0.000 0.444 92 L N -0.347 120.892 121.223 0.027 0.000 2.688 92 L HA 0.132 4.472 4.340 -0.000 0.000 0.234 92 L C 1.021 177.725 176.870 -0.278 0.000 1.192 92 L CA -0.090 54.697 54.840 -0.087 0.000 0.984 92 L CB -0.178 41.808 42.059 -0.122 0.000 1.232 92 L HN 0.241 nan 8.230 nan 0.000 0.465 93 E N 0.573 120.691 120.200 -0.138 0.000 2.479 93 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 93 E C 1.595 178.147 176.600 -0.080 0.000 1.049 93 E CA 0.342 56.656 56.400 -0.143 0.000 0.870 93 E CB 0.849 30.514 29.700 -0.059 0.000 0.944 93 E HN 0.476 nan 8.360 nan 0.000 0.492 94 G N 0.486 109.258 108.800 -0.046 0.000 2.760 94 G HA2 0.414 4.374 3.960 -0.000 0.000 0.214 94 G HA3 0.414 4.374 3.960 -0.000 0.000 0.214 94 G C 0.600 175.492 174.900 -0.013 0.000 1.212 94 G CA 1.057 46.145 45.100 -0.020 0.000 0.858 94 G HN 0.310 nan 8.290 nan 0.000 0.611 95 L N 0.000 121.245 121.223 0.037 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502