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 3i8i_1_T DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 0.000 174.687 174.700 -0.021 0.000 1.109 3 T CA 0.000 62.126 62.100 0.043 0.000 1.349 3 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 4 A N 0.500 123.258 122.820 -0.105 0.000 2.119 4 A HA 0.290 4.610 4.320 0.000 0.000 0.217 4 A C 1.402 178.678 177.584 -0.514 0.000 1.153 4 A CA 0.861 52.679 52.037 -0.365 0.000 0.692 4 A CB -0.878 17.792 19.000 -0.549 0.000 0.799 4 A HN 0.662 nan 8.150 nan 0.000 0.458 5 Y N -0.777 119.468 120.300 -0.091 0.000 2.458 5 Y HA 0.144 4.694 4.550 0.000 0.000 0.256 5 Y C 1.175 177.052 175.900 -0.037 0.000 1.159 5 Y CA -0.263 57.790 58.100 -0.079 0.000 1.261 5 Y CB 0.194 38.609 38.460 -0.075 0.000 1.119 5 Y HN 0.221 nan 8.280 nan 0.000 0.524 6 D N -0.629 119.812 120.400 0.068 0.000 2.348 6 D HA -0.008 4.632 4.640 0.000 0.000 0.211 6 D C 1.933 178.242 176.300 0.016 0.000 0.998 6 D CA 0.672 54.693 54.000 0.036 0.000 0.873 6 D CB 0.524 41.322 40.800 -0.005 0.000 0.925 6 D HN 0.216 nan 8.370 nan 0.000 0.524 7 V N 0.637 120.542 119.914 -0.015 0.000 2.436 7 V HA -0.003 4.117 4.120 0.000 0.000 0.240 7 V C 0.846 176.957 176.094 0.029 0.000 1.040 7 V CA 0.352 62.654 62.300 0.005 0.000 1.052 7 V CB 0.174 31.963 31.823 -0.057 0.000 0.707 7 V HN -0.010 nan 8.190 nan 0.000 0.469 8 I N 1.147 121.699 120.570 -0.031 0.000 2.436 8 I HA 0.106 4.276 4.170 0.000 0.000 0.289 8 I C 0.883 177.078 176.117 0.129 0.000 1.083 8 I CA 0.668 61.967 61.300 -0.001 0.000 1.372 8 I CB 0.537 38.474 38.000 -0.105 0.000 1.408 8 I HN 0.068 nan 8.210 nan 0.000 0.516 9 L N 5.232 126.580 121.223 0.209 0.000 2.286 9 L HA 0.549 4.889 4.340 0.000 0.000 0.203 9 L C 0.867 177.907 176.870 0.284 0.000 1.068 9 L CA 0.272 55.250 54.840 0.231 0.000 0.811 9 L CB -0.132 42.061 42.059 0.224 0.000 0.989 9 L HN 0.743 nan 8.230 nan 0.000 0.467 10 A N -1.102 121.951 122.820 0.389 0.000 2.544 10 A HA 0.637 4.957 4.320 0.000 0.000 0.291 10 A C -2.873 174.952 177.584 0.402 0.000 1.055 10 A CA -0.755 51.517 52.037 0.392 0.000 0.651 10 A CB 0.607 19.835 19.000 0.380 0.000 1.296 10 A HN -0.219 nan 8.150 nan 0.000 0.431 11 P HA 0.394 nan 4.420 nan 0.000 0.290 11 P C -0.583 176.682 177.300 -0.058 0.000 1.276 11 P CA -0.277 62.835 63.100 0.020 0.000 0.808 11 P CB 1.501 33.215 31.700 0.024 0.000 0.966 12 V N 5.828 125.526 119.914 -0.360 0.000 2.470 12 V HA 0.169 4.289 4.120 0.000 0.000 0.276 12 V C -0.476 175.433 176.094 -0.309 0.000 1.040 12 V CA -0.137 61.859 62.300 -0.507 0.000 1.008 12 V CB -0.582 30.729 31.823 -0.854 0.000 0.990 12 V HN 0.304 nan 8.190 nan 0.000 0.477 13 L N 8.325 129.448 121.223 -0.166 0.000 2.283 13 L HA 0.661 5.001 4.340 0.000 0.000 0.281 13 L C -0.073 176.559 176.870 -0.396 0.000 1.033 13 L CA 0.018 54.697 54.840 -0.268 0.000 0.848 13 L CB 0.975 43.095 42.059 0.101 0.000 1.226 13 L HN 0.840 nan 8.230 nan 0.000 0.429 14 S N -0.202 114.941 115.700 -0.928 0.000 2.567 14 S HA 0.340 4.810 4.470 0.000 0.000 0.270 14 S C 0.192 174.451 174.600 -0.567 0.000 1.152 14 S CA -0.959 56.941 58.200 -0.501 0.000 0.835 14 S CB 1.919 64.963 63.200 -0.261 0.000 1.115 14 S HN 0.453 nan 8.310 nan 0.000 0.459 15 E N 1.720 121.835 120.200 -0.143 0.000 2.065 15 E HA -0.170 4.180 4.350 0.000 0.000 0.201 15 E C 1.687 178.211 176.600 -0.126 0.000 1.016 15 E CA 1.913 58.302 56.400 -0.019 0.000 0.818 15 E CB -0.208 29.496 29.700 0.006 0.000 0.749 15 E HN 0.714 nan 8.360 nan 0.000 0.453 16 K N 0.118 120.433 120.400 -0.142 0.000 2.103 16 K HA -0.171 4.149 4.320 0.000 0.000 0.207 16 K C 2.020 178.503 176.600 -0.196 0.000 1.048 16 K CA 1.245 57.452 56.287 -0.134 0.000 0.930 16 K CB -0.146 32.289 32.500 -0.108 0.000 0.716 16 K HN 0.175 nan 8.250 nan 0.000 0.444 17 A N 0.501 123.118 122.820 -0.338 0.000 1.841 17 A HA -0.163 4.157 4.320 0.000 0.000 0.214 17 A C 1.932 179.279 177.584 -0.395 0.000 1.195 17 A CA 1.483 53.284 52.037 -0.393 0.000 0.611 17 A CB -0.992 17.651 19.000 -0.594 0.000 0.835 17 A HN 0.376 nan 8.150 nan 0.000 0.443 18 Y N 0.090 120.105 120.300 -0.474 0.000 2.145 18 Y HA -0.073 4.477 4.550 0.000 0.000 0.286 18 Y C 2.953 178.495 175.900 -0.596 0.000 1.145 18 Y CA 0.383 57.857 58.100 -1.042 0.000 1.148 18 Y CB -1.295 36.721 38.460 -0.741 0.000 0.981 18 Y HN 0.310 nan 8.280 nan 0.000 0.507 19 A N 0.639 123.375 122.820 -0.140 0.000 1.985 19 A HA -0.267 4.053 4.320 0.000 0.000 0.223 19 A C 2.554 180.124 177.584 -0.022 0.000 1.189 19 A CA 2.183 54.179 52.037 -0.067 0.000 0.658 19 A CB -1.575 17.391 19.000 -0.056 0.000 0.820 19 A HN 0.524 nan 8.150 nan 0.000 0.464 20 G N -2.438 106.368 108.800 0.010 0.000 2.744 20 G HA2 0.049 4.009 3.960 0.000 0.000 0.211 20 G HA3 0.049 4.009 3.960 0.000 0.000 0.211 20 G C 1.251 176.226 174.900 0.125 0.000 1.143 20 G CA 0.453 45.583 45.100 0.050 0.000 0.788 20 G HN 0.570 nan 8.290 nan 0.000 0.534 21 F N 1.373 121.239 119.950 -0.141 0.000 2.171 21 F HA -0.083 4.444 4.527 0.000 0.000 0.300 21 F C 3.086 178.782 175.800 -0.174 0.000 1.090 21 F CA 0.238 58.122 58.000 -0.192 0.000 1.293 21 F CB 0.035 39.062 39.000 0.045 0.000 1.013 21 F HN 0.261 nan 8.300 nan 0.000 0.486 22 A N 0.268 123.150 122.820 0.102 0.000 1.869 22 A HA -0.211 4.109 4.320 0.000 0.000 0.218 22 A C 1.017 178.581 177.584 -0.033 0.000 1.203 22 A CA 1.357 53.412 52.037 0.031 0.000 0.638 22 A CB -0.890 18.119 19.000 0.015 0.000 0.831 22 A HN 0.360 nan 8.150 nan 0.000 0.450 23 E N -1.820 118.342 120.200 -0.064 0.000 2.371 23 E HA 0.383 4.733 4.350 0.000 0.000 0.257 23 E C 1.443 177.910 176.600 -0.222 0.000 1.134 23 E CA -0.021 56.317 56.400 -0.103 0.000 0.919 23 E CB 0.356 30.006 29.700 -0.083 0.000 1.025 23 E HN 0.288 nan 8.360 nan 0.000 0.438 24 G N 1.652 110.322 108.800 -0.216 0.000 2.469 24 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 24 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 24 G C 0.092 174.617 174.900 -0.624 0.000 1.136 24 G CA 0.476 45.375 45.100 -0.335 0.000 0.759 24 G HN 0.388 nan 8.290 nan 0.000 0.562 25 K N 0.490 120.656 120.400 -0.389 0.000 2.438 25 K HA 0.010 4.330 4.320 0.000 0.000 0.270 25 K C -1.179 175.120 176.600 -0.503 0.000 1.095 25 K CA 0.693 56.788 56.287 -0.320 0.000 1.174 25 K CB -0.144 32.263 32.500 -0.156 0.000 0.830 25 K HN 0.432 nan 8.250 nan 0.000 0.487 26 Y N 0.641 120.838 120.300 -0.172 0.000 2.391 26 Y HA 0.223 4.773 4.550 0.000 0.000 0.341 26 Y C 0.418 176.128 175.900 -0.316 0.000 0.965 26 Y CA -0.992 56.870 58.100 -0.396 0.000 1.067 26 Y CB 2.418 40.503 38.460 -0.625 0.000 1.199 26 Y HN 0.488 nan 8.280 nan 0.000 0.450 27 T N 3.877 118.288 114.554 -0.239 0.000 2.807 27 T HA 0.735 5.085 4.350 0.000 0.000 0.279 27 T C -1.168 173.269 174.700 -0.439 0.000 0.993 27 T CA -0.410 61.561 62.100 -0.214 0.000 0.970 27 T CB 0.245 69.006 68.868 -0.180 0.000 0.950 27 T HN 0.340 nan 8.240 nan 0.000 0.441 28 F N 1.971 121.819 119.950 -0.170 0.000 2.618 28 F HA 0.685 5.212 4.527 0.000 0.000 0.332 28 F C -0.357 175.321 175.800 -0.205 0.000 1.061 28 F CA -1.912 55.990 58.000 -0.164 0.000 0.974 28 F CB 1.010 40.014 39.000 0.007 0.000 1.310 28 F HN 0.555 nan 8.300 nan 0.000 0.491 29 W N 1.519 122.971 121.300 0.254 0.000 2.365 29 W HA 0.627 5.287 4.660 0.000 0.000 0.316 29 W C -0.487 176.113 176.519 0.135 0.000 1.164 29 W CA -0.690 56.738 57.345 0.138 0.000 1.204 29 W CB 1.493 31.016 29.460 0.104 0.000 1.213 29 W HN 0.410 nan 8.180 nan 0.000 0.539 30 V N -0.257 119.863 119.914 0.344 0.000 3.158 30 V HA 0.465 4.585 4.120 0.000 0.000 0.311 30 V C -0.489 175.702 176.094 0.163 0.000 1.181 30 V CA -1.382 61.040 62.300 0.204 0.000 1.054 30 V CB 1.289 33.182 31.823 0.116 0.000 1.085 30 V HN 0.560 nan 8.190 nan 0.000 0.446 31 H N 2.218 121.331 119.070 0.070 0.000 3.001 31 H HA 0.277 4.833 4.556 0.000 0.000 0.334 31 H C -2.124 173.230 175.328 0.042 0.000 1.034 31 H CA -0.234 55.844 56.048 0.051 0.000 1.420 31 H CB 1.452 31.233 29.762 0.032 0.000 1.405 31 H HN 0.473 nan 8.280 nan 0.000 0.593 32 P HA -0.104 nan 4.420 nan 0.000 0.216 32 P C 0.510 177.686 177.300 -0.207 0.000 1.153 32 P CA 1.735 64.634 63.100 -0.335 0.000 0.848 32 P CB 0.241 31.795 31.700 -0.243 0.000 0.787 33 K N -0.653 119.576 120.400 -0.286 0.000 2.525 33 K HA 0.198 4.518 4.320 0.000 0.000 0.192 33 K C 0.785 177.526 176.600 0.235 0.000 1.029 33 K CA -0.239 56.133 56.287 0.143 0.000 1.029 33 K CB -0.178 32.510 32.500 0.313 0.000 0.814 33 K HN 0.105 nan 8.250 nan 0.000 0.503 34 A N 1.021 123.988 122.820 0.245 0.000 2.351 34 A HA 0.194 4.514 4.320 0.000 0.000 0.257 34 A C 0.225 177.847 177.584 0.064 0.000 1.087 34 A CA -0.009 52.119 52.037 0.152 0.000 0.798 34 A CB 0.729 19.812 19.000 0.139 0.000 1.033 34 A HN 0.111 nan 8.150 nan 0.000 0.488 35 T N -0.431 114.147 114.554 0.041 0.000 2.940 35 T HA 0.360 4.710 4.350 0.000 0.000 0.288 35 T C 1.187 175.892 174.700 0.008 0.000 1.045 35 T CA -0.576 61.538 62.100 0.024 0.000 1.018 35 T CB 0.844 69.728 68.868 0.027 0.000 1.151 35 T HN 0.653 nan 8.240 nan 0.000 0.529 36 K N 0.599 121.003 120.400 0.007 0.000 1.987 36 K HA -0.133 4.187 4.320 0.000 0.000 0.216 36 K C 2.216 178.813 176.600 -0.004 0.000 1.051 36 K CA 2.262 58.550 56.287 0.002 0.000 0.942 36 K CB -0.813 31.691 32.500 0.006 0.000 0.722 36 K HN 0.603 nan 8.250 nan 0.000 0.444 37 T N 1.558 116.110 114.554 -0.002 0.000 2.699 37 T HA -0.213 4.137 4.350 0.000 0.000 0.268 37 T C 1.874 176.564 174.700 -0.017 0.000 1.036 37 T CA 2.053 64.149 62.100 -0.007 0.000 1.147 37 T CB -0.291 68.575 68.868 -0.004 0.000 0.862 37 T HN 0.537 nan 8.240 nan 0.000 0.446 38 E N 0.618 120.807 120.200 -0.017 0.000 2.216 38 E HA -0.023 4.327 4.350 0.000 0.000 0.192 38 E C 2.165 178.737 176.600 -0.048 0.000 0.988 38 E CA 0.673 57.055 56.400 -0.031 0.000 0.834 38 E CB -0.415 29.272 29.700 -0.021 0.000 0.772 38 E HN 0.471 nan 8.360 nan 0.000 0.479 39 I N 1.419 121.966 120.570 -0.038 0.000 2.202 39 I HA -0.242 3.928 4.170 0.000 0.000 0.242 39 I C 2.751 178.828 176.117 -0.068 0.000 1.091 39 I CA 1.387 62.653 61.300 -0.057 0.000 1.368 39 I CB -0.287 37.691 38.000 -0.036 0.000 1.058 39 I HN 0.139 nan 8.210 nan 0.000 0.410 40 K N 1.631 122.007 120.400 -0.040 0.000 1.980 40 K HA -0.272 4.048 4.320 0.000 0.000 0.223 40 K C 1.795 178.364 176.600 -0.052 0.000 1.052 40 K CA 2.482 58.751 56.287 -0.030 0.000 0.974 40 K CB -0.338 32.153 32.500 -0.016 0.000 0.734 40 K HN 0.320 nan 8.250 nan 0.000 0.447 41 N N 0.133 118.799 118.700 -0.056 0.000 2.049 41 N HA -0.279 4.461 4.740 0.000 0.000 0.198 41 N C 1.915 177.349 175.510 -0.127 0.000 1.030 41 N CA 1.323 54.328 53.050 -0.076 0.000 0.870 41 N CB -0.364 38.082 38.487 -0.068 0.000 1.045 41 N HN 0.416 nan 8.380 nan 0.000 0.434 42 A N 1.010 123.740 122.820 -0.150 0.000 1.917 42 A HA -0.139 4.181 4.320 0.000 0.000 0.219 42 A C 2.435 179.841 177.584 -0.297 0.000 1.182 42 A CA 1.583 53.476 52.037 -0.240 0.000 0.633 42 A CB -0.914 17.960 19.000 -0.211 0.000 0.819 42 A HN 0.247 nan 8.150 nan 0.000 0.448 43 V N 1.073 120.867 119.914 -0.199 0.000 2.346 43 V HA -0.204 3.916 4.120 0.000 0.000 0.244 43 V C 2.388 178.449 176.094 -0.056 0.000 1.037 43 V CA 2.397 64.622 62.300 -0.124 0.000 1.029 43 V CB -0.672 31.119 31.823 -0.053 0.000 0.663 43 V HN 0.859 nan 8.190 nan 0.000 0.454 44 E N 0.255 120.429 120.200 -0.043 0.000 2.333 44 E HA -0.194 4.156 4.350 0.000 0.000 0.198 44 E C 1.777 178.331 176.600 -0.077 0.000 1.007 44 E CA 1.522 57.912 56.400 -0.017 0.000 0.845 44 E CB -0.595 29.103 29.700 -0.003 0.000 0.766 44 E HN 0.742 nan 8.360 nan 0.000 0.507 45 T N -2.908 111.546 114.554 -0.167 0.000 3.060 45 T HA 0.427 4.777 4.350 0.000 0.000 0.249 45 T C 1.701 176.224 174.700 -0.294 0.000 1.079 45 T CA 0.240 62.229 62.100 -0.186 0.000 1.013 45 T CB 0.693 69.445 68.868 -0.193 0.000 0.975 45 T HN 0.225 nan 8.240 nan 0.000 0.518 46 A N 0.486 123.015 122.820 -0.485 0.000 2.014 46 A HA 0.525 4.845 4.320 0.000 0.000 0.210 46 A C 1.202 178.287 177.584 -0.832 0.000 1.188 46 A CA -0.009 51.556 52.037 -0.787 0.000 0.731 46 A CB -0.187 18.051 19.000 -1.270 0.000 0.858 46 A HN 0.533 nan 8.150 nan 0.000 0.464 47 F N 0.240 120.161 119.950 -0.048 0.000 2.698 47 F HA 0.253 4.780 4.527 0.000 0.000 0.304 47 F C 0.022 175.813 175.800 -0.016 0.000 1.108 47 F CA -0.633 57.354 58.000 -0.022 0.000 1.263 47 F CB 0.724 39.707 39.000 -0.028 0.000 1.013 47 F HN -0.149 nan 8.300 nan 0.000 0.532 48 K N 1.360 121.801 120.400 0.067 0.000 4.075 48 K HA -0.160 4.160 4.320 0.000 0.000 0.278 48 K C -0.733 175.914 176.600 0.078 0.000 0.862 48 K CA 0.196 56.514 56.287 0.053 0.000 0.762 48 K CB -1.709 30.819 32.500 0.047 0.000 1.660 48 K HN 0.231 nan 8.250 nan 0.000 0.437 49 V N 0.178 120.140 119.914 0.080 0.000 3.188 49 V HA 0.400 4.520 4.120 0.000 0.000 0.305 49 V C -0.510 175.619 176.094 0.060 0.000 1.232 49 V CA -1.185 61.165 62.300 0.082 0.000 1.043 49 V CB 2.733 34.630 31.823 0.122 0.000 1.068 49 V HN 0.330 nan 8.190 nan 0.000 0.439 50 K N 1.676 122.107 120.400 0.051 0.000 2.240 50 K HA 0.626 4.946 4.320 0.000 0.000 0.271 50 K C -1.162 175.463 176.600 0.042 0.000 1.018 50 K CA -0.219 56.090 56.287 0.036 0.000 0.874 50 K CB 1.212 33.728 32.500 0.026 0.000 1.098 50 K HN 0.415 nan 8.250 nan 0.000 0.458 51 V N 5.563 125.499 119.914 0.036 0.000 2.407 51 V HA 0.204 4.324 4.120 0.000 0.000 0.278 51 V C 0.514 176.621 176.094 0.022 0.000 1.037 51 V CA -0.557 61.765 62.300 0.038 0.000 0.900 51 V CB 1.441 33.285 31.823 0.036 0.000 0.983 51 V HN 0.674 nan 8.190 nan 0.000 0.459 52 V N 3.486 123.411 119.914 0.019 0.000 3.556 52 V HA 0.339 4.459 4.120 0.000 0.000 0.287 52 V C 0.462 176.561 176.094 0.008 0.000 1.422 52 V CA 0.377 62.683 62.300 0.011 0.000 1.038 52 V CB -0.189 31.639 31.823 0.007 0.000 0.850 52 V HN 0.825 nan 8.190 nan 0.000 0.437 53 K N -0.144 120.262 120.400 0.010 0.000 2.568 53 K HA 0.698 5.018 4.320 0.000 0.000 0.273 53 K C -2.044 174.565 176.600 0.015 0.000 0.951 53 K CA -0.440 55.852 56.287 0.008 0.000 0.854 53 K CB 3.575 36.075 32.500 0.001 0.000 1.424 53 K HN -0.139 nan 8.250 nan 0.000 0.427 54 V N 2.350 122.272 119.914 0.013 0.000 2.624 54 V HA 0.243 4.363 4.120 0.000 0.000 0.294 54 V C -1.242 174.860 176.094 0.013 0.000 1.077 54 V CA -0.850 61.461 62.300 0.019 0.000 0.905 54 V CB 1.770 33.603 31.823 0.016 0.000 1.025 54 V HN 0.737 nan 8.190 nan 0.000 0.440 55 N N 2.668 121.376 118.700 0.013 0.000 2.400 55 N HA 0.766 5.506 4.740 0.000 0.000 0.288 55 N C -0.374 175.139 175.510 0.005 0.000 1.024 55 N CA -0.461 52.593 53.050 0.007 0.000 0.894 55 N CB 2.322 40.809 38.487 0.000 0.000 1.173 55 N HN 0.755 nan 8.380 nan 0.000 0.487 56 T N -0.311 114.244 114.554 0.002 0.000 2.916 56 T HA 0.767 5.117 4.350 0.000 0.000 0.292 56 T C -1.048 173.648 174.700 -0.007 0.000 1.064 56 T CA -0.841 61.252 62.100 -0.012 0.000 1.011 56 T CB 1.584 70.435 68.868 -0.028 0.000 1.152 56 T HN 0.294 nan 8.240 nan 0.000 0.510 57 L N -1.403 119.800 121.223 -0.032 0.000 2.781 57 L HA 0.427 4.767 4.340 0.000 0.000 0.256 57 L C -1.207 175.667 176.870 0.007 0.000 0.930 57 L CA -0.833 54.020 54.840 0.021 0.000 0.967 57 L CB 0.026 42.116 42.059 0.052 0.000 1.551 57 L HN 0.945 nan 8.230 nan 0.000 0.445 58 H N 1.504 120.615 119.070 0.068 0.000 2.615 58 H HA 0.672 5.228 4.556 0.000 0.000 0.363 58 H C -0.607 174.779 175.328 0.098 0.000 1.148 58 H CA -0.240 55.856 56.048 0.080 0.000 1.401 58 H CB 2.613 32.401 29.762 0.044 0.000 1.461 58 H HN 0.486 nan 8.280 nan 0.000 0.588 59 V N 3.966 124.024 119.914 0.240 0.000 2.385 59 V HA 0.142 4.262 4.120 0.000 0.000 0.277 59 V C 0.135 176.289 176.094 0.100 0.000 1.012 59 V CA -0.674 61.732 62.300 0.177 0.000 0.832 59 V CB 0.913 32.885 31.823 0.248 0.000 1.028 59 V HN 0.661 nan 8.190 nan 0.000 0.436 60 R N 2.964 123.510 120.500 0.077 0.000 2.480 60 R HA 0.277 4.617 4.340 0.000 0.000 0.303 60 R C 1.057 177.365 176.300 0.013 0.000 0.985 60 R CA 0.298 56.419 56.100 0.035 0.000 1.051 60 R CB 0.483 30.797 30.300 0.023 0.000 0.935 60 R HN 0.856 nan 8.270 nan 0.000 0.410 61 G N 3.118 111.911 108.800 -0.011 0.000 2.484 61 G HA2 -0.063 3.897 3.960 0.000 0.000 0.235 61 G HA3 -0.063 3.897 3.960 0.000 0.000 0.235 61 G C -0.246 174.646 174.900 -0.013 0.000 1.282 61 G CA -0.467 44.615 45.100 -0.030 0.000 0.857 61 G HN 0.493 nan 8.290 nan 0.000 0.571 62 K N 0.964 121.356 120.400 -0.013 0.000 2.258 62 K HA 0.147 4.467 4.320 0.000 0.000 0.264 62 K C 0.281 176.879 176.600 -0.004 0.000 1.007 62 K CA -0.257 56.027 56.287 -0.004 0.000 0.941 62 K CB 0.705 33.205 32.500 -0.001 0.000 0.966 62 K HN 0.268 nan 8.250 nan 0.000 0.480 63 K N 3.217 123.617 120.400 0.001 0.000 2.312 63 K HA 0.163 4.483 4.320 0.000 0.000 0.287 63 K C -0.160 176.443 176.600 0.005 0.000 1.062 63 K CA -0.137 56.152 56.287 0.003 0.000 0.934 63 K CB 0.871 33.373 32.500 0.004 0.000 1.027 63 K HN 0.381 nan 8.250 nan 0.000 0.478 64 K N 2.386 122.790 120.400 0.007 0.000 2.349 64 K HA 0.513 4.833 4.320 0.000 0.000 0.243 64 K C -0.059 176.552 176.600 0.018 0.000 1.058 64 K CA -0.908 55.385 56.287 0.010 0.000 0.871 64 K CB 1.632 34.137 32.500 0.008 0.000 1.337 64 K HN 0.579 nan 8.250 nan 0.000 0.469 65 R N 0.183 120.696 120.500 0.022 0.000 2.563 65 R HA 0.313 4.653 4.340 0.000 0.000 0.262 65 R C -1.330 174.992 176.300 0.037 0.000 1.128 65 R CA -0.583 55.536 56.100 0.032 0.000 0.969 65 R CB -0.172 30.137 30.300 0.015 0.000 1.251 65 R HN 0.580 nan 8.270 nan 0.000 0.442 66 L N 1.981 123.242 121.223 0.064 0.000 2.959 66 L HA 0.476 4.816 4.340 0.000 0.000 0.236 66 L C 0.043 176.961 176.870 0.080 0.000 1.296 66 L CA 0.781 55.661 54.840 0.067 0.000 1.047 66 L CB 0.404 42.508 42.059 0.076 0.000 1.395 66 L HN 1.105 nan 8.230 nan 0.000 0.492 67 G N 0.828 109.646 108.800 0.030 0.000 2.764 67 G HA2 -0.236 3.724 3.960 0.000 0.000 0.686 67 G HA3 -0.236 3.724 3.960 0.000 0.000 0.686 67 G C 0.436 175.275 174.900 -0.102 0.000 1.258 67 G CA -0.062 45.028 45.100 -0.017 0.000 0.846 67 G HN 0.620 nan 8.290 nan 0.000 0.596 68 R N -0.190 120.184 120.500 -0.210 0.000 1.369 68 R HA -0.335 4.005 4.340 0.000 0.000 0.056 68 R C 0.849 176.905 176.300 -0.407 0.000 0.958 68 R CA 2.700 58.542 56.100 -0.431 0.000 1.206 68 R CB -1.442 28.340 30.300 -0.864 0.000 0.475 68 R HN 0.855 nan 8.270 nan 0.000 0.479 69 Y N 2.900 123.199 120.300 -0.002 0.000 2.496 69 Y HA 0.374 4.924 4.550 0.000 0.000 0.334 69 Y C 0.663 176.562 175.900 -0.003 0.000 1.080 69 Y CA -0.327 57.772 58.100 -0.002 0.000 1.355 69 Y CB 0.300 38.758 38.460 -0.003 0.000 1.193 69 Y HN 0.211 nan 8.280 nan 0.000 0.523 70 L N 1.071 122.358 121.223 0.106 0.000 2.408 70 L HA 1.096 5.436 4.340 0.000 0.000 0.268 70 L C -0.127 176.775 176.870 0.054 0.000 0.986 70 L CA -0.647 54.230 54.840 0.061 0.000 0.820 70 L CB 2.254 44.327 42.059 0.023 0.000 1.303 70 L HN 0.684 nan 8.230 nan 0.000 0.411 71 G N 1.993 110.818 108.800 0.040 0.000 3.137 71 G HA2 0.499 4.459 3.960 0.000 0.000 0.196 71 G HA3 0.499 4.459 3.960 0.000 0.000 0.196 71 G C -1.858 173.051 174.900 0.014 0.000 1.135 71 G CA -0.650 44.466 45.100 0.027 0.000 0.803 71 G HN 0.698 nan 8.290 nan 0.000 0.619 72 K N -0.211 120.193 120.400 0.006 0.000 2.443 72 K HA 0.585 4.905 4.320 0.000 0.000 0.251 72 K C -0.355 176.239 176.600 -0.011 0.000 0.972 72 K CA -0.723 55.563 56.287 -0.002 0.000 0.833 72 K CB 2.349 34.846 32.500 -0.004 0.000 1.317 72 K HN 0.424 nan 8.250 nan 0.000 0.441 73 R N 1.287 121.776 120.500 -0.019 0.000 2.541 73 R HA 0.346 4.686 4.340 0.000 0.000 0.263 73 R C -2.292 173.982 176.300 -0.044 0.000 1.112 73 R CA -1.790 54.289 56.100 -0.035 0.000 1.170 73 R CB 0.371 30.643 30.300 -0.046 0.000 1.167 73 R HN 0.407 nan 8.270 nan 0.000 0.582 74 P HA 0.037 nan 4.420 nan 0.000 0.275 74 P C -1.171 176.082 177.300 -0.078 0.000 1.227 74 P CA 0.054 63.114 63.100 -0.066 0.000 0.781 74 P CB 0.513 32.166 31.700 -0.077 0.000 0.906 75 D N 2.829 123.200 120.400 -0.048 0.000 2.350 75 D HA 0.268 4.908 4.640 0.000 0.000 0.249 75 D C 0.616 176.891 176.300 -0.042 0.000 1.119 75 D CA 0.279 54.263 54.000 -0.026 0.000 0.886 75 D CB 0.740 41.543 40.800 0.005 0.000 1.195 75 D HN 0.265 nan 8.370 nan 0.000 0.437 76 R N 1.012 121.494 120.500 -0.031 0.000 3.121 76 R HA 0.676 5.016 4.340 0.000 0.000 0.242 76 R C -0.513 175.840 176.300 0.089 0.000 1.402 76 R CA -1.038 55.037 56.100 -0.041 0.000 1.042 76 R CB 1.488 31.628 30.300 -0.267 0.000 1.410 76 R HN 0.165 nan 8.270 nan 0.000 0.494 77 K N 0.743 121.254 120.400 0.186 0.000 2.565 77 K HA 0.309 4.629 4.320 0.000 0.000 0.251 77 K C -1.526 175.264 176.600 0.316 0.000 0.956 77 K CA -0.554 55.816 56.287 0.139 0.000 0.809 77 K CB 1.589 34.001 32.500 -0.147 0.000 1.267 77 K HN 0.399 nan 8.250 nan 0.000 0.438 78 K N 1.729 122.249 120.400 0.199 0.000 2.143 78 K HA 0.617 4.937 4.320 0.000 0.000 0.272 78 K C -0.982 175.607 176.600 -0.018 0.000 1.001 78 K CA -0.701 55.565 56.287 -0.035 0.000 0.915 78 K CB 1.835 34.196 32.500 -0.232 0.000 1.047 78 K HN 0.577 nan 8.250 nan 0.000 0.458 79 A N 3.352 126.173 122.820 0.002 0.000 2.359 79 A HA 0.512 4.832 4.320 0.000 0.000 0.303 79 A C -1.119 176.508 177.584 0.071 0.000 1.066 79 A CA -0.721 51.339 52.037 0.037 0.000 0.730 79 A CB 0.524 19.560 19.000 0.060 0.000 1.211 79 A HN 0.841 nan 8.150 nan 0.000 0.439 80 I N 3.883 124.474 120.570 0.035 0.000 2.382 80 I HA 0.620 4.790 4.170 0.000 0.000 0.285 80 I C -0.951 175.198 176.117 0.053 0.000 1.007 80 I CA -0.830 60.492 61.300 0.036 0.000 1.142 80 I CB 1.247 39.230 38.000 -0.028 0.000 1.289 80 I HN 0.515 nan 8.210 nan 0.000 0.453 81 V N 6.674 126.655 119.914 0.112 0.000 2.472 81 V HA 0.511 4.631 4.120 0.000 0.000 0.290 81 V C -0.523 175.603 176.094 0.055 0.000 1.037 81 V CA -0.309 62.051 62.300 0.100 0.000 0.908 81 V CB 1.708 33.627 31.823 0.160 0.000 0.985 81 V HN 0.887 nan 8.190 nan 0.000 0.454 82 Q N 4.702 124.514 119.800 0.019 0.000 2.256 82 Q HA 0.559 4.899 4.340 0.000 0.000 0.254 82 Q C -1.159 174.847 176.000 0.011 0.000 0.916 82 Q CA -0.110 55.682 55.803 -0.019 0.000 0.932 82 Q CB 1.672 30.396 28.738 -0.023 0.000 1.207 82 Q HN 0.766 nan 8.270 nan 0.000 0.426 83 V N 3.411 123.323 119.914 -0.002 0.000 2.532 83 V HA 0.664 4.784 4.120 0.000 0.000 0.295 83 V C -0.185 175.919 176.094 0.016 0.000 1.041 83 V CA -0.603 61.722 62.300 0.041 0.000 0.926 83 V CB 1.446 33.334 31.823 0.108 0.000 0.992 83 V HN 1.021 nan 8.190 nan 0.000 0.457 84 A N 8.176 131.012 122.820 0.026 0.000 2.573 84 A HA 0.205 4.525 4.320 0.000 0.000 0.250 84 A C -1.817 175.775 177.584 0.013 0.000 1.049 84 A CA -0.540 51.507 52.037 0.017 0.000 0.767 84 A CB -0.719 18.294 19.000 0.021 0.000 0.965 84 A HN 0.703 nan 8.150 nan 0.000 0.514 85 P HA -0.072 nan 4.420 nan 0.000 0.257 85 P C 1.106 178.411 177.300 0.008 0.000 1.144 85 P CA 1.791 64.891 63.100 0.000 0.000 0.761 85 P CB 0.104 31.803 31.700 -0.001 0.000 0.734 86 G N 2.507 111.313 108.800 0.009 0.000 2.399 86 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 86 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 86 G C 0.250 175.167 174.900 0.028 0.000 1.096 86 G CA -0.098 45.012 45.100 0.016 0.000 0.650 86 G HN 0.588 nan 8.290 nan 0.000 0.512 87 Q N 0.920 120.741 119.800 0.035 0.000 2.500 87 Q HA 0.570 4.910 4.340 0.000 0.000 0.215 87 Q C 0.317 176.365 176.000 0.080 0.000 1.062 87 Q CA 0.660 56.494 55.803 0.052 0.000 0.996 87 Q CB 0.525 29.298 28.738 0.057 0.000 1.239 87 Q HN 0.733 nan 8.270 nan 0.000 0.578 88 K N -1.257 119.204 120.400 0.102 0.000 2.622 88 K HA 0.321 4.641 4.320 0.000 0.000 0.273 88 K C -1.484 175.133 176.600 0.028 0.000 0.957 88 K CA -0.644 55.751 56.287 0.179 0.000 0.861 88 K CB 0.448 33.050 32.500 0.171 0.000 1.405 88 K HN 0.430 nan 8.250 nan 0.000 0.406 89 I N 3.586 124.015 120.570 -0.234 0.000 2.329 89 I HA 0.007 4.177 4.170 0.000 0.000 0.295 89 I C 1.092 176.926 176.117 -0.472 0.000 1.109 89 I CA -0.393 60.577 61.300 -0.549 0.000 1.297 89 I CB 0.729 38.040 38.000 -1.148 0.000 1.433 89 I HN 0.679 nan 8.210 nan 0.000 0.509 90 E N 4.645 124.730 120.200 -0.193 0.000 2.038 90 E HA -0.240 4.110 4.350 0.000 0.000 0.195 90 E C 2.182 178.706 176.600 -0.127 0.000 1.000 90 E CA 1.578 57.914 56.400 -0.107 0.000 0.803 90 E CB -0.296 29.391 29.700 -0.022 0.000 0.750 90 E HN 0.805 nan 8.360 nan 0.000 0.448 91 A N 2.029 124.786 122.820 -0.105 0.000 1.877 91 A HA -0.258 4.062 4.320 0.000 0.000 0.218 91 A C 2.372 179.879 177.584 -0.129 0.000 1.301 91 A CA 2.318 54.317 52.037 -0.063 0.000 0.699 91 A CB -1.286 17.720 19.000 0.010 0.000 0.844 91 A HN 0.303 nan 8.150 nan 0.000 0.464 92 L N -0.237 120.797 121.223 -0.315 0.000 2.450 92 L HA -0.157 4.183 4.340 0.000 0.000 0.225 92 L C 1.639 178.482 176.870 -0.045 0.000 1.145 92 L CA 0.841 55.514 54.840 -0.278 0.000 0.801 92 L CB -0.778 40.849 42.059 -0.720 0.000 0.924 92 L HN 0.423 nan 8.230 nan 0.000 0.447 93 E N 0.917 121.060 120.200 -0.095 0.000 2.520 93 E HA 0.038 4.388 4.350 0.000 0.000 0.201 93 E C 0.905 177.575 176.600 0.118 0.000 1.122 93 E CA 0.167 56.619 56.400 0.088 0.000 0.896 93 E CB -0.074 29.641 29.700 0.025 0.000 0.891 93 E HN 0.453 nan 8.360 nan 0.000 0.533 94 G N 0.000 108.857 108.800 0.095 0.000 5.446 94 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 94 G CA 0.000 45.121 45.100 0.036 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925