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 2xg0_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 0.000 174.670 174.700 -0.049 0.000 1.109 3 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 3 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 4 A N 1.674 124.442 122.820 -0.086 0.000 2.604 4 A HA 0.374 4.694 4.320 -0.000 0.000 0.157 4 A C 0.247 177.641 177.584 -0.318 0.000 1.680 4 A CA -0.285 51.608 52.037 -0.239 0.000 1.227 4 A CB -0.021 18.752 19.000 -0.379 0.000 1.493 4 A HN 0.693 nan 8.150 nan 0.000 0.453 5 Y N 0.738 121.031 120.300 -0.013 0.000 2.658 5 Y HA 0.263 4.813 4.550 -0.000 0.000 0.276 5 Y C 0.994 176.895 175.900 0.002 0.000 1.167 5 Y CA -0.151 57.945 58.100 -0.007 0.000 1.230 5 Y CB 0.613 39.060 38.460 -0.021 0.000 1.144 5 Y HN 0.244 nan 8.280 nan 0.000 0.529 6 D N -1.211 119.235 120.400 0.076 0.000 2.423 6 D HA 0.017 4.657 4.640 -0.000 0.000 0.212 6 D C 1.995 178.312 176.300 0.028 0.000 1.060 6 D CA 0.629 54.650 54.000 0.035 0.000 0.872 6 D CB 0.574 41.360 40.800 -0.024 0.000 1.012 6 D HN 0.177 nan 8.370 nan 0.000 0.503 7 V N 1.268 121.199 119.914 0.028 0.000 2.407 7 V HA -0.079 4.041 4.120 -0.000 0.000 0.245 7 V C 0.982 177.130 176.094 0.091 0.000 1.041 7 V CA 0.755 63.094 62.300 0.066 0.000 1.040 7 V CB 0.015 31.852 31.823 0.023 0.000 0.671 7 V HN 0.028 nan 8.190 nan 0.000 0.455 8 I N 0.307 120.918 120.570 0.067 0.000 2.416 8 I HA 0.125 4.295 4.170 -0.000 0.000 0.288 8 I C 0.817 177.045 176.117 0.184 0.000 1.051 8 I CA 0.754 62.108 61.300 0.091 0.000 1.375 8 I CB 0.937 38.969 38.000 0.054 0.000 1.407 8 I HN 0.016 nan 8.210 nan 0.000 0.516 9 L N 5.161 126.536 121.223 0.254 0.000 2.547 9 L HA 0.643 4.983 4.340 -0.000 0.000 0.218 9 L C 0.684 177.735 176.870 0.300 0.000 1.048 9 L CA 0.136 55.130 54.840 0.256 0.000 0.859 9 L CB -0.037 42.179 42.059 0.260 0.000 1.128 9 L HN 0.742 nan 8.230 nan 0.000 0.483 10 A N -0.553 122.508 122.820 0.401 0.000 2.522 10 A HA 0.581 4.901 4.320 -0.000 0.000 0.291 10 A C -2.893 174.920 177.584 0.382 0.000 1.039 10 A CA -0.691 51.580 52.037 0.390 0.000 0.643 10 A CB 0.390 19.612 19.000 0.369 0.000 1.310 10 A HN -0.187 nan 8.150 nan 0.000 0.436 11 P HA 0.375 nan 4.420 nan 0.000 0.281 11 P C 1.062 178.319 177.300 -0.073 0.000 1.249 11 P CA 0.237 63.341 63.100 0.007 0.000 0.810 11 P CB 1.200 32.945 31.700 0.075 0.000 1.008 12 V N 0.818 120.529 119.914 -0.338 0.000 2.283 12 V HA -0.094 4.026 4.120 -0.000 0.000 0.243 12 V C 1.127 177.107 176.094 -0.190 0.000 1.039 12 V CA 0.652 62.665 62.300 -0.478 0.000 1.016 12 V CB -1.761 29.646 31.823 -0.692 0.000 0.650 12 V HN 0.462 nan 8.190 nan 0.000 0.449 13 L N 1.619 122.692 121.223 -0.250 0.000 2.939 13 L HA -0.083 4.257 4.340 -0.000 0.000 0.705 13 L C -0.269 176.369 176.870 -0.386 0.000 1.098 13 L CA 0.510 55.217 54.840 -0.221 0.000 1.347 13 L CB -2.271 39.844 42.059 0.092 0.000 1.956 13 L HN 0.966 nan 8.230 nan 0.000 0.922 14 S N -1.575 113.587 115.700 -0.897 0.000 2.580 14 S HA 0.490 4.960 4.470 -0.000 0.000 0.281 14 S C 0.323 174.513 174.600 -0.683 0.000 1.129 14 S CA -0.400 57.477 58.200 -0.539 0.000 0.862 14 S CB 2.142 65.151 63.200 -0.318 0.000 1.090 14 S HN 0.349 nan 8.310 nan 0.000 0.451 15 E N 1.974 122.007 120.200 -0.277 0.000 2.103 15 E HA -0.258 4.092 4.350 -0.000 0.000 0.229 15 E C 1.754 178.198 176.600 -0.260 0.000 1.061 15 E CA 2.514 58.828 56.400 -0.143 0.000 0.916 15 E CB -0.319 29.339 29.700 -0.070 0.000 0.806 15 E HN 0.749 nan 8.360 nan 0.000 0.489 16 K N -0.585 119.668 120.400 -0.243 0.000 2.089 16 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 16 K C 1.997 178.375 176.600 -0.370 0.000 1.048 16 K CA 1.741 57.879 56.287 -0.249 0.000 0.926 16 K CB -0.388 31.993 32.500 -0.199 0.000 0.714 16 K HN 0.220 nan 8.250 nan 0.000 0.448 17 A N 0.239 122.742 122.820 -0.529 0.000 1.892 17 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 17 A C 1.951 179.005 177.584 -0.884 0.000 1.188 17 A CA 1.749 53.380 52.037 -0.675 0.000 0.631 17 A CB -0.925 17.592 19.000 -0.805 0.000 0.822 17 A HN 0.439 nan 8.150 nan 0.000 0.447 18 Y N -0.412 119.426 120.300 -0.770 0.000 2.133 18 Y HA 0.059 4.609 4.550 -0.000 0.000 0.287 18 Y C 2.888 178.314 175.900 -0.790 0.000 1.134 18 Y CA 0.098 57.523 58.100 -1.124 0.000 1.133 18 Y CB -1.325 36.813 38.460 -0.537 0.000 0.987 18 Y HN 0.288 nan 8.280 nan 0.000 0.502 19 A N 0.211 122.864 122.820 -0.277 0.000 2.255 19 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 19 A C 2.387 179.846 177.584 -0.208 0.000 1.175 19 A CA 1.693 53.619 52.037 -0.185 0.000 0.682 19 A CB -1.347 17.571 19.000 -0.136 0.000 0.784 19 A HN 0.508 nan 8.150 nan 0.000 0.482 20 G N -2.514 106.086 108.800 -0.334 0.000 2.921 20 G HA2 0.188 4.148 3.960 -0.000 0.000 0.213 20 G HA3 0.188 4.148 3.960 -0.000 0.000 0.213 20 G C 1.173 175.958 174.900 -0.191 0.000 1.143 20 G CA 0.159 45.109 45.100 -0.250 0.000 0.764 20 G HN 0.540 nan 8.290 nan 0.000 0.542 21 F N 1.612 121.387 119.950 -0.291 0.000 2.216 21 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 21 F C 3.094 178.747 175.800 -0.245 0.000 1.085 21 F CA 0.285 58.035 58.000 -0.416 0.000 1.326 21 F CB 0.096 38.966 39.000 -0.217 0.000 1.027 21 F HN 0.250 nan 8.300 nan 0.000 0.497 22 A N 0.270 123.115 122.820 0.042 0.000 1.884 22 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 22 A C 1.046 178.630 177.584 -0.001 0.000 1.197 22 A CA 1.398 53.446 52.037 0.018 0.000 0.637 22 A CB -0.805 18.191 19.000 -0.007 0.000 0.827 22 A HN 0.372 nan 8.150 nan 0.000 0.450 23 E N -1.547 118.634 120.200 -0.032 0.000 2.312 23 E HA 0.410 4.760 4.350 -0.000 0.000 0.259 23 E C 0.609 177.186 176.600 -0.039 0.000 1.122 23 E CA -0.161 56.225 56.400 -0.024 0.000 0.922 23 E CB 0.338 30.017 29.700 -0.033 0.000 1.109 23 E HN 0.260 nan 8.360 nan 0.000 0.442 24 G N 1.327 110.140 108.800 0.022 0.000 3.352 24 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.236 24 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.236 24 G C 0.028 174.974 174.900 0.077 0.000 1.324 24 G CA 0.135 45.301 45.100 0.109 0.000 1.404 24 G HN 0.171 nan 8.290 nan 0.000 0.542 25 K N 0.895 121.213 120.400 -0.137 0.000 2.299 25 K HA 0.350 4.670 4.320 -0.000 0.000 0.268 25 K C -1.251 175.195 176.600 -0.257 0.000 1.075 25 K CA -0.442 55.776 56.287 -0.116 0.000 0.936 25 K CB 0.879 33.320 32.500 -0.097 0.000 1.228 25 K HN 0.261 nan 8.250 nan 0.000 0.454 26 Y N 0.521 120.879 120.300 0.097 0.000 2.335 26 Y HA 0.260 4.810 4.550 -0.000 0.000 0.338 26 Y C 0.606 176.467 175.900 -0.064 0.000 0.977 26 Y CA -0.879 57.244 58.100 0.040 0.000 1.114 26 Y CB 2.155 40.594 38.460 -0.035 0.000 1.182 26 Y HN 0.318 nan 8.280 nan 0.000 0.463 27 T N 4.054 118.502 114.554 -0.178 0.000 2.807 27 T HA 0.758 5.108 4.350 -0.000 0.000 0.279 27 T C -1.184 173.252 174.700 -0.440 0.000 0.993 27 T CA -0.436 61.551 62.100 -0.189 0.000 0.970 27 T CB 0.087 68.806 68.868 -0.247 0.000 0.950 27 T HN 0.317 nan 8.240 nan 0.000 0.441 28 F N 2.143 121.992 119.950 -0.168 0.000 2.611 28 F HA 0.640 5.167 4.527 -0.000 0.000 0.324 28 F C -0.369 175.326 175.800 -0.174 0.000 1.061 28 F CA -1.807 56.100 58.000 -0.155 0.000 0.954 28 F CB 1.176 40.171 39.000 -0.008 0.000 1.301 28 F HN 0.568 nan 8.300 nan 0.000 0.482 29 W N 1.983 123.432 121.300 0.247 0.000 2.316 29 W HA 0.599 5.259 4.660 -0.000 0.000 0.311 29 W C -0.351 176.259 176.519 0.151 0.000 1.217 29 W CA -0.717 56.714 57.345 0.143 0.000 1.199 29 W CB 1.431 30.959 29.460 0.113 0.000 1.202 29 W HN 0.407 nan 8.180 nan 0.000 0.528 30 V N 1.518 121.662 119.914 0.384 0.000 3.130 30 V HA 0.420 4.540 4.120 -0.000 0.000 0.310 30 V C -0.555 175.663 176.094 0.207 0.000 1.158 30 V CA -1.232 61.214 62.300 0.243 0.000 1.029 30 V CB 1.487 33.399 31.823 0.148 0.000 1.057 30 V HN 0.535 nan 8.190 nan 0.000 0.436 31 H N 5.552 124.674 119.070 0.088 0.000 3.187 31 H HA 0.231 4.787 4.556 -0.000 0.000 0.286 31 H C -1.481 173.877 175.328 0.049 0.000 0.944 31 H CA -0.285 55.800 56.048 0.062 0.000 1.429 31 H CB 1.004 30.794 29.762 0.046 0.000 1.483 31 H HN 0.591 nan 8.280 nan 0.000 0.555 32 P HA -0.259 nan 4.420 nan 0.000 0.218 32 P C 0.477 177.629 177.300 -0.247 0.000 1.147 32 P CA 1.450 64.405 63.100 -0.242 0.000 0.827 32 P CB 0.379 31.993 31.700 -0.143 0.000 0.778 33 K N -0.880 119.221 120.400 -0.499 0.000 2.404 33 K HA 0.260 4.580 4.320 -0.000 0.000 0.194 33 K C 1.063 177.652 176.600 -0.019 0.000 1.023 33 K CA -0.199 55.979 56.287 -0.181 0.000 1.094 33 K CB 0.034 32.459 32.500 -0.124 0.000 0.841 33 K HN 0.094 nan 8.250 nan 0.000 0.523 34 A N 2.028 124.847 122.820 -0.002 0.000 2.477 34 A HA 0.180 4.500 4.320 -0.000 0.000 0.246 34 A C 0.773 178.370 177.584 0.022 0.000 1.078 34 A CA -0.017 52.057 52.037 0.062 0.000 0.770 34 A CB 0.013 19.061 19.000 0.080 0.000 1.011 34 A HN 0.305 nan 8.150 nan 0.000 0.494 35 T N 0.227 114.797 114.554 0.027 0.000 2.824 35 T HA 0.311 4.661 4.350 -0.000 0.000 0.277 35 T C 0.973 175.676 174.700 0.006 0.000 0.975 35 T CA -0.140 61.970 62.100 0.017 0.000 0.966 35 T CB 0.673 69.552 68.868 0.018 0.000 1.054 35 T HN 0.606 nan 8.240 nan 0.000 0.533 36 K N -0.092 120.311 120.400 0.004 0.000 2.103 36 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 36 K C 2.472 179.069 176.600 -0.005 0.000 1.052 36 K CA 1.432 57.719 56.287 -0.001 0.000 0.945 36 K CB -0.495 32.006 32.500 0.003 0.000 0.722 36 K HN 0.626 nan 8.250 nan 0.000 0.443 37 T N 1.032 115.585 114.554 -0.003 0.000 2.746 37 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 37 T C 1.740 176.432 174.700 -0.014 0.000 1.039 37 T CA 1.389 63.485 62.100 -0.007 0.000 1.142 37 T CB -0.075 68.791 68.868 -0.003 0.000 0.866 37 T HN 0.369 nan 8.240 nan 0.000 0.444 38 E N 0.501 120.695 120.200 -0.009 0.000 2.051 38 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 38 E C 2.094 178.676 176.600 -0.030 0.000 0.991 38 E CA 0.975 57.366 56.400 -0.014 0.000 0.799 38 E CB -0.086 29.617 29.700 0.005 0.000 0.748 38 E HN 0.281 nan 8.360 nan 0.000 0.449 39 I N 1.745 122.299 120.570 -0.027 0.000 2.264 39 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 39 I C 2.435 178.506 176.117 -0.076 0.000 1.111 39 I CA 1.430 62.699 61.300 -0.053 0.000 1.382 39 I CB -1.251 36.725 38.000 -0.041 0.000 1.060 39 I HN 0.245 nan 8.210 nan 0.000 0.418 40 K N 1.814 122.183 120.400 -0.052 0.000 1.965 40 K HA -0.215 4.105 4.320 -0.000 0.000 0.220 40 K C 1.764 178.329 176.600 -0.058 0.000 1.046 40 K CA 2.187 58.445 56.287 -0.049 0.000 0.974 40 K CB -0.353 32.130 32.500 -0.029 0.000 0.738 40 K HN 0.320 nan 8.250 nan 0.000 0.444 41 N N 0.149 118.819 118.700 -0.050 0.000 2.322 41 N HA -0.216 4.524 4.740 -0.000 0.000 0.189 41 N C 1.608 177.068 175.510 -0.084 0.000 1.012 41 N CA 0.694 53.709 53.050 -0.057 0.000 0.880 41 N CB -0.117 38.338 38.487 -0.053 0.000 0.967 41 N HN 0.367 nan 8.380 nan 0.000 0.439 42 A N 0.763 123.526 122.820 -0.095 0.000 1.874 42 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 42 A C 2.430 179.960 177.584 -0.090 0.000 1.189 42 A CA 1.113 53.076 52.037 -0.124 0.000 0.615 42 A CB -0.601 18.331 19.000 -0.112 0.000 0.830 42 A HN 0.201 nan 8.150 nan 0.000 0.443 43 V N -2.006 117.840 119.914 -0.114 0.000 2.667 43 V HA -0.146 3.974 4.120 -0.000 0.000 0.252 43 V C 1.856 177.973 176.094 0.040 0.000 1.065 43 V CA 1.912 64.150 62.300 -0.103 0.000 1.083 43 V CB -0.958 30.657 31.823 -0.346 0.000 0.692 43 V HN 0.540 nan 8.190 nan 0.000 0.468 44 E N 1.761 121.952 120.200 -0.014 0.000 2.007 44 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 44 E C 1.998 178.614 176.600 0.026 0.000 0.999 44 E CA 2.009 58.414 56.400 0.008 0.000 0.811 44 E CB -0.452 29.238 29.700 -0.016 0.000 0.762 44 E HN 0.769 nan 8.360 nan 0.000 0.450 45 T N -2.058 112.481 114.554 -0.026 0.000 3.609 45 T HA 0.413 4.763 4.350 -0.000 0.000 0.245 45 T C 0.511 175.180 174.700 -0.053 0.000 0.980 45 T CA 0.348 62.417 62.100 -0.051 0.000 0.940 45 T CB 0.272 69.070 68.868 -0.117 0.000 1.105 45 T HN 0.168 nan 8.240 nan 0.000 0.627 46 A N -0.172 122.690 122.820 0.071 0.000 2.377 46 A HA 0.540 4.860 4.320 -0.000 0.000 0.174 46 A C 0.811 178.320 177.584 -0.124 0.000 1.663 46 A CA -0.320 51.779 52.037 0.104 0.000 1.219 46 A CB 0.241 19.338 19.000 0.162 0.000 1.499 46 A HN 0.492 nan 8.150 nan 0.000 0.481 47 F N 0.095 120.040 119.950 -0.007 0.000 2.856 47 F HA 0.338 4.865 4.527 -0.000 0.000 0.338 47 F C 0.643 176.422 175.800 -0.034 0.000 1.100 47 F CA -0.448 57.536 58.000 -0.026 0.000 1.150 47 F CB 0.945 39.906 39.000 -0.065 0.000 1.101 47 F HN -0.103 nan 8.300 nan 0.000 0.548 48 K N 1.122 121.599 120.400 0.129 0.000 3.016 48 K HA -0.153 4.167 4.320 -0.000 0.000 0.262 48 K C -0.138 176.494 176.600 0.055 0.000 1.043 48 K CA 0.881 57.207 56.287 0.066 0.000 0.761 48 K CB -2.264 30.259 32.500 0.038 0.000 1.230 48 K HN 0.335 nan 8.250 nan 0.000 0.485 49 V N -3.007 116.943 119.914 0.060 0.000 3.177 49 V HA 0.631 4.751 4.120 -0.000 0.000 0.319 49 V C 0.423 176.525 176.094 0.013 0.000 1.125 49 V CA -1.085 61.229 62.300 0.024 0.000 1.029 49 V CB 2.632 34.451 31.823 -0.007 0.000 1.119 49 V HN 0.092 nan 8.190 nan 0.000 0.452 50 K N 1.231 121.637 120.400 0.010 0.000 2.265 50 K HA 0.596 4.916 4.320 -0.000 0.000 0.267 50 K C -1.300 175.306 176.600 0.010 0.000 0.994 50 K CA -0.448 55.845 56.287 0.009 0.000 0.860 50 K CB 1.738 34.245 32.500 0.012 0.000 1.099 50 K HN 0.722 nan 8.250 nan 0.000 0.448 51 V N 4.274 124.189 119.914 0.002 0.000 2.407 51 V HA 0.175 4.295 4.120 -0.000 0.000 0.278 51 V C 0.913 177.013 176.094 0.011 0.000 1.037 51 V CA -0.573 61.731 62.300 0.007 0.000 0.900 51 V CB 1.266 33.084 31.823 -0.009 0.000 0.983 51 V HN 0.642 nan 8.190 nan 0.000 0.459 52 V N 3.552 123.478 119.914 0.020 0.000 3.621 52 V HA 0.380 4.500 4.120 -0.000 0.000 0.263 52 V C 0.538 176.641 176.094 0.015 0.000 1.272 52 V CA 1.005 63.315 62.300 0.017 0.000 1.080 52 V CB -0.112 31.723 31.823 0.020 0.000 0.816 52 V HN 0.953 nan 8.190 nan 0.000 0.451 53 K N -0.536 119.876 120.400 0.019 0.000 2.572 53 K HA 0.534 4.854 4.320 -0.000 0.000 0.263 53 K C -2.282 174.329 176.600 0.019 0.000 0.932 53 K CA -0.477 55.819 56.287 0.016 0.000 0.838 53 K CB 2.606 35.116 32.500 0.016 0.000 1.366 53 K HN -0.115 nan 8.250 nan 0.000 0.425 54 V N 2.968 122.890 119.914 0.013 0.000 2.709 54 V HA 0.456 4.576 4.120 -0.000 0.000 0.308 54 V C -1.043 175.057 176.094 0.009 0.000 1.062 54 V CA -0.817 61.491 62.300 0.013 0.000 0.901 54 V CB 2.093 33.918 31.823 0.004 0.000 1.003 54 V HN 0.849 nan 8.190 nan 0.000 0.425 55 N N 1.802 120.508 118.700 0.010 0.000 2.258 55 N HA 0.765 5.505 4.740 -0.000 0.000 0.299 55 N C -0.890 174.619 175.510 -0.002 0.000 1.047 55 N CA -0.553 52.498 53.050 0.002 0.000 0.814 55 N CB 2.676 41.161 38.487 -0.004 0.000 1.413 55 N HN 0.792 nan 8.380 nan 0.000 0.478 56 T N -0.480 114.071 114.554 -0.005 0.000 2.887 56 T HA 0.766 5.116 4.350 -0.000 0.000 0.292 56 T C -1.271 173.420 174.700 -0.014 0.000 1.087 56 T CA -0.791 61.298 62.100 -0.018 0.000 1.009 56 T CB 1.551 70.398 68.868 -0.035 0.000 1.203 56 T HN 0.328 nan 8.240 nan 0.000 0.518 57 L N -0.903 120.299 121.223 -0.034 0.000 2.703 57 L HA 0.469 4.809 4.340 -0.000 0.000 0.257 57 L C -1.114 175.747 176.870 -0.014 0.000 0.923 57 L CA -0.793 54.052 54.840 0.008 0.000 0.936 57 L CB 0.355 42.435 42.059 0.035 0.000 1.482 57 L HN 0.903 nan 8.230 nan 0.000 0.432 58 H N 1.367 120.473 119.070 0.061 0.000 2.671 58 H HA 0.622 5.178 4.556 -0.000 0.000 0.372 58 H C -0.596 174.783 175.328 0.085 0.000 1.227 58 H CA 0.024 56.112 56.048 0.067 0.000 1.426 58 H CB 2.520 32.302 29.762 0.033 0.000 1.480 58 H HN 0.492 nan 8.280 nan 0.000 0.611 59 V N 3.310 123.349 119.914 0.207 0.000 2.443 59 V HA 0.102 4.222 4.120 -0.000 0.000 0.272 59 V C 0.344 176.488 176.094 0.083 0.000 1.002 59 V CA -0.649 61.739 62.300 0.147 0.000 0.840 59 V CB 0.961 32.898 31.823 0.190 0.000 1.042 59 V HN 0.630 nan 8.190 nan 0.000 0.446 60 R N 2.690 123.233 120.500 0.072 0.000 2.485 60 R HA 0.157 4.497 4.340 -0.000 0.000 0.304 60 R C 0.960 177.267 176.300 0.012 0.000 0.934 60 R CA 0.732 56.852 56.100 0.034 0.000 1.102 60 R CB 0.353 30.668 30.300 0.025 0.000 0.906 60 R HN 0.877 nan 8.270 nan 0.000 0.407 61 G N 4.403 113.198 108.800 -0.007 0.000 2.365 61 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.249 61 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.249 61 G C -0.510 174.380 174.900 -0.016 0.000 1.288 61 G CA -0.494 44.590 45.100 -0.027 0.000 0.887 61 G HN 0.571 nan 8.290 nan 0.000 0.524 62 K N 1.422 121.812 120.400 -0.016 0.000 2.401 62 K HA 0.067 4.387 4.320 -0.000 0.000 0.278 62 K C 0.448 177.044 176.600 -0.007 0.000 1.018 62 K CA 0.206 56.489 56.287 -0.007 0.000 0.981 62 K CB 0.806 33.303 32.500 -0.004 0.000 0.933 62 K HN 0.672 nan 8.250 nan 0.000 0.477 63 K N 3.534 123.933 120.400 -0.002 0.000 2.264 63 K HA 0.159 4.479 4.320 -0.000 0.000 0.277 63 K C -0.396 176.206 176.600 0.004 0.000 1.067 63 K CA -0.724 55.563 56.287 0.000 0.000 0.900 63 K CB 0.820 33.321 32.500 0.002 0.000 1.124 63 K HN 0.448 nan 8.250 nan 0.000 0.469 64 K N 2.760 123.163 120.400 0.006 0.000 2.267 64 K HA 0.450 4.770 4.320 -0.000 0.000 0.236 64 K C -0.751 175.860 176.600 0.018 0.000 1.030 64 K CA -1.156 55.137 56.287 0.010 0.000 0.930 64 K CB 1.547 34.052 32.500 0.009 0.000 1.182 64 K HN 0.638 nan 8.250 nan 0.000 0.474 65 R N 0.469 120.982 120.500 0.023 0.000 2.740 65 R HA 0.407 4.747 4.340 -0.000 0.000 0.273 65 R C -1.899 174.428 176.300 0.045 0.000 0.998 65 R CA -0.907 55.214 56.100 0.035 0.000 0.900 65 R CB 1.602 31.915 30.300 0.023 0.000 1.223 65 R HN 0.600 nan 8.270 nan 0.000 0.466 66 L N 4.444 125.713 121.223 0.075 0.000 2.471 66 L HA 0.475 4.815 4.340 -0.000 0.000 0.263 66 L C 0.150 177.103 176.870 0.139 0.000 0.985 66 L CA 1.148 56.039 54.840 0.085 0.000 0.868 66 L CB 0.450 42.553 42.059 0.074 0.000 1.203 66 L HN 1.041 nan 8.230 nan 0.000 0.429 67 G N 6.068 114.924 108.800 0.092 0.000 2.509 67 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.259 67 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.259 67 G C 0.628 175.535 174.900 0.012 0.000 1.169 67 G CA 0.354 45.510 45.100 0.092 0.000 0.953 67 G HN 0.927 nan 8.290 nan 0.000 0.563 68 R N -0.147 120.288 120.500 -0.107 0.000 2.310 68 R HA 0.280 4.620 4.340 -0.000 0.000 0.202 68 R C 0.095 176.115 176.300 -0.467 0.000 0.933 68 R CA 0.424 56.336 56.100 -0.313 0.000 1.054 68 R CB -0.002 30.043 30.300 -0.426 0.000 0.985 68 R HN 0.446 nan 8.270 nan 0.000 0.489 69 Y N 1.905 122.204 120.300 -0.002 0.000 2.518 69 Y HA 0.284 4.834 4.550 -0.000 0.000 0.344 69 Y C 0.045 175.944 175.900 -0.003 0.000 0.982 69 Y CA -0.981 57.118 58.100 -0.002 0.000 1.234 69 Y CB 0.844 39.303 38.460 -0.002 0.000 1.114 69 Y HN 0.018 nan 8.280 nan 0.000 0.515 70 L N 3.612 124.872 121.223 0.063 0.000 2.326 70 L HA 0.846 5.186 4.340 -0.000 0.000 0.278 70 L C 0.340 177.243 176.870 0.054 0.000 1.092 70 L CA 0.273 55.139 54.840 0.043 0.000 0.810 70 L CB 0.684 42.747 42.059 0.006 0.000 1.153 70 L HN 0.779 nan 8.230 nan 0.000 0.439 71 G N 3.368 112.193 108.800 0.041 0.000 2.753 71 G HA2 0.576 4.536 3.960 -0.000 0.000 0.303 71 G HA3 0.576 4.536 3.960 -0.000 0.000 0.303 71 G C -1.957 172.953 174.900 0.017 0.000 1.242 71 G CA -0.500 44.619 45.100 0.032 0.000 0.810 71 G HN 0.735 nan 8.290 nan 0.000 0.515 72 K N -0.391 120.014 120.400 0.009 0.000 2.578 72 K HA 0.584 4.904 4.320 -0.000 0.000 0.269 72 K C -0.638 175.956 176.600 -0.010 0.000 0.941 72 K CA -0.908 55.378 56.287 -0.000 0.000 0.847 72 K CB 1.398 33.896 32.500 -0.002 0.000 1.397 72 K HN 0.474 nan 8.250 nan 0.000 0.422 73 R N 1.952 122.441 120.500 -0.019 0.000 2.694 73 R HA 0.253 4.593 4.340 -0.000 0.000 0.268 73 R C -2.014 174.260 176.300 -0.042 0.000 1.061 73 R CA -1.521 54.558 56.100 -0.035 0.000 1.133 73 R CB -0.211 30.060 30.300 -0.048 0.000 1.020 73 R HN 0.701 nan 8.270 nan 0.000 0.475 74 P HA 0.020 nan 4.420 nan 0.000 0.268 74 P C -0.838 176.421 177.300 -0.069 0.000 1.205 74 P CA -0.089 62.980 63.100 -0.052 0.000 0.771 74 P CB 0.496 32.164 31.700 -0.055 0.000 0.858 75 D N 2.186 122.561 120.400 -0.041 0.000 2.382 75 D HA 0.268 4.908 4.640 -0.000 0.000 0.245 75 D C 0.687 176.958 176.300 -0.049 0.000 1.120 75 D CA 0.438 54.422 54.000 -0.028 0.000 0.890 75 D CB 0.559 41.366 40.800 0.013 0.000 1.201 75 D HN 0.265 nan 8.370 nan 0.000 0.433 76 R N 0.894 121.356 120.500 -0.063 0.000 3.018 76 R HA 0.666 5.006 4.340 -0.000 0.000 0.243 76 R C -0.687 175.638 176.300 0.042 0.000 1.315 76 R CA -1.056 54.988 56.100 -0.093 0.000 1.039 76 R CB 1.317 31.370 30.300 -0.412 0.000 1.315 76 R HN 0.237 nan 8.270 nan 0.000 0.492 77 K N 1.062 121.532 120.400 0.116 0.000 2.553 77 K HA 0.284 4.604 4.320 -0.000 0.000 0.250 77 K C -1.711 175.074 176.600 0.308 0.000 0.953 77 K CA -0.754 55.579 56.287 0.077 0.000 0.800 77 K CB 1.250 33.644 32.500 -0.178 0.000 1.243 77 K HN 0.614 nan 8.250 nan 0.000 0.435 78 K N 2.067 122.613 120.400 0.243 0.000 2.259 78 K HA 0.790 5.110 4.320 -0.000 0.000 0.252 78 K C -1.334 175.269 176.600 0.004 0.000 0.936 78 K CA -0.979 55.366 56.287 0.097 0.000 0.810 78 K CB 2.190 34.517 32.500 -0.289 0.000 1.143 78 K HN 0.426 nan 8.250 nan 0.000 0.427 79 A N 3.899 126.731 122.820 0.020 0.000 2.355 79 A HA 0.540 4.860 4.320 -0.000 0.000 0.317 79 A C -1.041 176.578 177.584 0.060 0.000 1.094 79 A CA -1.008 51.045 52.037 0.028 0.000 0.764 79 A CB 1.188 20.210 19.000 0.037 0.000 1.230 79 A HN 0.818 nan 8.150 nan 0.000 0.448 80 I N 4.037 124.627 120.570 0.034 0.000 2.389 80 I HA 0.617 4.787 4.170 -0.000 0.000 0.288 80 I C -0.620 175.544 176.117 0.079 0.000 0.999 80 I CA -0.617 60.714 61.300 0.051 0.000 1.129 80 I CB 1.235 39.217 38.000 -0.031 0.000 1.288 80 I HN 0.560 nan 8.210 nan 0.000 0.444 81 V N 4.901 124.908 119.914 0.155 0.000 2.713 81 V HA 0.620 4.740 4.120 -0.000 0.000 0.307 81 V C -0.476 175.701 176.094 0.138 0.000 1.052 81 V CA -0.655 61.721 62.300 0.126 0.000 0.967 81 V CB 1.491 33.386 31.823 0.121 0.000 1.019 81 V HN 0.854 nan 8.190 nan 0.000 0.459 82 Q N 2.904 122.759 119.800 0.092 0.000 2.381 82 Q HA 0.571 4.911 4.340 -0.000 0.000 0.263 82 Q C -0.718 175.335 176.000 0.089 0.000 1.030 82 Q CA -0.524 55.333 55.803 0.090 0.000 0.772 82 Q CB 1.293 30.061 28.738 0.049 0.000 1.232 82 Q HN 1.068 nan 8.270 nan 0.000 0.476 83 V N 1.606 121.599 119.914 0.133 0.000 2.834 83 V HA 0.825 4.945 4.120 -0.000 0.000 0.301 83 V C 0.557 176.697 176.094 0.075 0.000 1.066 83 V CA -0.757 61.601 62.300 0.096 0.000 1.052 83 V CB 0.694 32.587 31.823 0.118 0.000 1.021 83 V HN 0.885 nan 8.190 nan 0.000 0.480 84 A N 5.012 127.862 122.820 0.049 0.000 2.555 84 A HA 0.387 4.707 4.320 -0.000 0.000 0.233 84 A C -1.504 176.108 177.584 0.047 0.000 1.060 84 A CA -0.671 51.390 52.037 0.040 0.000 0.759 84 A CB -0.816 18.201 19.000 0.028 0.000 0.995 84 A HN 0.927 nan 8.150 nan 0.000 0.506 85 P HA 0.104 nan 4.420 nan 0.000 0.264 85 P C 1.036 178.360 177.300 0.039 0.000 1.179 85 P CA 1.486 64.609 63.100 0.039 0.000 0.763 85 P CB 0.613 32.330 31.700 0.028 0.000 0.806 86 G N 2.026 110.852 108.800 0.044 0.000 2.579 86 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.222 86 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.222 86 G C 0.382 175.311 174.900 0.049 0.000 1.201 86 G CA 0.054 45.179 45.100 0.041 0.000 0.710 86 G HN 0.626 nan 8.290 nan 0.000 0.516 87 Q N 1.077 120.907 119.800 0.051 0.000 2.793 87 Q HA 0.457 4.797 4.340 -0.000 0.000 0.220 87 Q C 0.278 176.322 176.000 0.074 0.000 1.123 87 Q CA 1.032 56.864 55.803 0.047 0.000 1.073 87 Q CB 0.127 28.887 28.738 0.037 0.000 1.315 87 Q HN 0.777 nan 8.270 nan 0.000 0.619 88 K N -1.057 119.363 120.400 0.035 0.000 2.609 88 K HA 0.283 4.603 4.320 -0.000 0.000 0.261 88 K C -1.694 174.812 176.600 -0.157 0.000 0.945 88 K CA -0.703 55.603 56.287 0.031 0.000 0.898 88 K CB 0.219 32.785 32.500 0.110 0.000 1.349 88 K HN 0.264 nan 8.250 nan 0.000 0.420 89 I N 3.495 123.720 120.570 -0.575 0.000 2.587 89 I HA -0.039 4.131 4.170 -0.000 0.000 0.284 89 I C 1.533 177.529 176.117 -0.202 0.000 1.134 89 I CA 0.310 61.330 61.300 -0.466 0.000 1.410 89 I CB 0.583 38.030 38.000 -0.922 0.000 1.392 89 I HN 0.653 nan 8.210 nan 0.000 0.545 90 E N 5.057 125.244 120.200 -0.023 0.000 2.021 90 E HA -0.117 4.233 4.350 -0.000 0.000 0.189 90 E C 2.203 178.811 176.600 0.014 0.000 0.980 90 E CA 1.404 57.800 56.400 -0.007 0.000 0.803 90 E CB -0.442 29.262 29.700 0.007 0.000 0.766 90 E HN 0.753 nan 8.360 nan 0.000 0.449 91 A N 1.370 124.240 122.820 0.082 0.000 2.023 91 A HA -0.194 4.126 4.320 -0.000 0.000 0.223 91 A C 1.997 179.634 177.584 0.088 0.000 1.180 91 A CA 1.321 53.419 52.037 0.103 0.000 0.659 91 A CB -0.785 18.325 19.000 0.182 0.000 0.817 91 A HN 0.223 nan 8.150 nan 0.000 0.466 92 L N 0.187 121.429 121.223 0.032 0.000 2.805 92 L HA 0.142 4.482 4.340 -0.000 0.000 0.237 92 L C -0.477 176.276 176.870 -0.196 0.000 1.252 92 L CA -0.358 54.440 54.840 -0.070 0.000 1.064 92 L CB -0.101 41.854 42.059 -0.173 0.000 1.361 92 L HN 0.171 nan 8.230 nan 0.000 0.474 93 E N 0.625 120.771 120.200 -0.090 0.000 2.113 93 E HA 0.568 4.918 4.350 -0.000 0.000 0.273 93 E C 0.664 177.247 176.600 -0.029 0.000 0.924 93 E CA 0.185 56.536 56.400 -0.081 0.000 0.764 93 E CB 1.790 31.459 29.700 -0.050 0.000 1.104 93 E HN 0.295 nan 8.360 nan 0.000 0.406 94 G N 1.310 110.096 108.800 -0.024 0.000 2.475 94 G HA2 0.160 4.120 3.960 -0.000 0.000 0.198 94 G HA3 0.160 4.120 3.960 -0.000 0.000 0.198 94 G C -0.005 174.834 174.900 -0.101 0.000 2.226 94 G CA 0.257 45.333 45.100 -0.040 0.000 1.626 94 G HN 1.081 nan 8.290 nan 0.000 0.534 95 L N 0.000 121.192 121.223 -0.051 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