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 2h70_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTEDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.292 176.300 -0.014 0.000 2.045 2 D CA 0.000 54.007 54.000 0.011 0.000 0.868 2 D CB 0.000 40.834 40.800 0.057 0.000 0.688 3 K N 2.156 122.535 120.400 -0.036 0.000 2.379 3 K HA 0.257 4.577 4.320 0.001 0.000 0.194 3 K C 0.938 177.476 176.600 -0.104 0.000 1.031 3 K CA -0.015 56.241 56.287 -0.052 0.000 1.037 3 K CB 0.690 33.169 32.500 -0.035 0.000 0.824 3 K HN 0.453 nan 8.250 nan 0.000 0.516 4 I N 2.564 123.038 120.570 -0.159 0.000 2.416 4 I HA 0.096 4.266 4.170 0.001 0.000 0.288 4 I C 0.344 176.174 176.117 -0.478 0.000 1.051 4 I CA -0.448 60.677 61.300 -0.293 0.000 1.375 4 I CB 0.557 38.370 38.000 -0.313 0.000 1.407 4 I HN -0.145 nan 8.210 nan 0.000 0.516 5 I N 6.272 126.631 120.570 -0.353 0.000 2.529 5 I HA 0.066 4.237 4.170 0.001 0.000 0.284 5 I C 0.150 176.027 176.117 -0.400 0.000 1.082 5 I CA -0.252 60.868 61.300 -0.300 0.000 1.406 5 I CB 0.193 38.095 38.000 -0.163 0.000 1.405 5 I HN 0.441 nan 8.210 nan 0.000 0.548 6 H N 7.327 126.392 119.070 -0.008 0.000 2.724 6 H HA 0.383 4.938 4.556 -0.002 0.000 0.278 6 H C -0.196 175.150 175.328 0.030 0.000 1.159 6 H CA -0.487 55.573 56.048 0.019 0.000 1.254 6 H CB 0.431 30.210 29.762 0.027 0.000 1.412 6 H HN 0.385 nan 8.280 nan 0.000 0.488 7 L N 2.253 123.540 121.223 0.107 0.000 2.472 7 L HA 0.265 4.605 4.340 0.001 0.000 0.260 7 L C 1.311 178.253 176.870 0.119 0.000 1.209 7 L CA -0.108 54.795 54.840 0.106 0.000 0.817 7 L CB 0.524 42.664 42.059 0.134 0.000 1.106 7 L HN 0.571 nan 8.230 nan 0.000 0.479 8 T N -3.522 111.106 114.554 0.123 0.000 2.654 8 T HA 0.303 4.653 4.350 0.001 0.000 0.289 8 T C 0.343 175.122 174.700 0.132 0.000 1.062 8 T CA -0.794 61.365 62.100 0.100 0.000 1.041 8 T CB 1.416 70.329 68.868 0.075 0.000 1.417 8 T HN 0.580 nan 8.240 nan 0.000 0.510 9 E N -0.058 120.199 120.200 0.096 0.000 2.385 9 E HA 0.028 4.379 4.350 0.001 0.000 0.194 9 E C 0.640 177.315 176.600 0.126 0.000 1.013 9 E CA 0.394 56.859 56.400 0.109 0.000 0.866 9 E CB 0.106 29.843 29.700 0.060 0.000 0.832 9 E HN 0.523 nan 8.360 nan 0.000 0.500 10 D N 0.141 120.599 120.400 0.097 0.000 2.305 10 D HA -0.064 4.576 4.640 0.001 0.000 0.206 10 D C 1.790 178.140 176.300 0.083 0.000 0.974 10 D CA 0.747 54.796 54.000 0.081 0.000 0.871 10 D CB 0.227 41.059 40.800 0.054 0.000 0.947 10 D HN 0.093 nan 8.370 nan 0.000 0.516 11 S N -0.827 114.931 115.700 0.096 0.000 2.540 11 S HA 0.048 4.518 4.470 0.001 0.000 0.218 11 S C 1.529 176.163 174.600 0.056 0.000 0.977 11 S CA -0.560 57.676 58.200 0.060 0.000 0.918 11 S CB -0.240 62.987 63.200 0.046 0.000 0.806 11 S HN 0.050 nan 8.310 nan 0.000 0.496 12 F N 4.462 124.404 119.950 -0.013 0.000 2.084 12 F HA -0.066 4.461 4.527 0.001 0.000 0.296 12 F C 1.981 177.752 175.800 -0.047 0.000 1.111 12 F CA 2.208 60.186 58.000 -0.037 0.000 1.224 12 F CB -0.477 38.530 39.000 0.011 0.000 0.991 12 F HN 0.272 nan 8.300 nan 0.000 0.471 13 D N -0.815 119.592 120.400 0.012 0.000 2.127 13 D HA -0.242 4.398 4.640 0.001 0.000 0.190 13 D C 2.058 178.272 176.300 -0.143 0.000 1.000 13 D CA 2.312 56.280 54.000 -0.053 0.000 0.839 13 D CB -1.553 39.277 40.800 0.050 0.000 0.955 13 D HN 0.283 nan 8.370 nan 0.000 0.446 14 T N 0.844 115.342 114.554 -0.094 0.000 2.643 14 T HA -0.125 4.226 4.350 0.001 0.000 0.264 14 T C 1.403 176.010 174.700 -0.155 0.000 1.045 14 T CA 1.743 63.786 62.100 -0.095 0.000 1.155 14 T CB -0.408 68.430 68.868 -0.050 0.000 0.863 14 T HN 0.128 nan 8.240 nan 0.000 0.420 15 D N 0.152 120.437 120.400 -0.192 0.000 2.219 15 D HA -0.004 4.637 4.640 0.001 0.000 0.205 15 D C 1.950 178.049 176.300 -0.335 0.000 0.970 15 D CA 0.690 54.560 54.000 -0.216 0.000 0.851 15 D CB 0.066 40.760 40.800 -0.177 0.000 0.943 15 D HN 0.287 nan 8.370 nan 0.000 0.488 16 V N -0.231 119.352 119.914 -0.550 0.000 3.097 16 V HA 0.047 4.168 4.120 0.001 0.000 0.223 16 V C 2.444 178.207 176.094 -0.552 0.000 1.199 16 V CA -0.092 61.769 62.300 -0.731 0.000 1.260 16 V CB -0.351 30.621 31.823 -1.419 0.000 1.155 16 V HN 0.014 nan 8.190 nan 0.000 0.509 17 L N 0.101 120.986 121.223 -0.563 0.000 2.129 17 L HA -0.190 4.150 4.340 0.001 0.000 0.212 17 L C 1.986 178.786 176.870 -0.116 0.000 1.087 17 L CA 1.816 56.519 54.840 -0.230 0.000 0.757 17 L CB -0.407 41.595 42.059 -0.096 0.000 0.896 17 L HN 0.331 nan 8.230 nan 0.000 0.434 18 K N -0.581 119.737 120.400 -0.137 0.000 2.399 18 K HA 0.268 4.588 4.320 0.001 0.000 0.204 18 K C 0.375 176.930 176.600 -0.076 0.000 1.023 18 K CA -0.313 55.928 56.287 -0.077 0.000 1.127 18 K CB 0.669 33.134 32.500 -0.059 0.000 0.856 18 K HN 0.134 nan 8.250 nan 0.000 0.514 19 A N 1.316 124.074 122.820 -0.105 0.000 2.425 19 A HA 0.046 4.366 4.320 0.001 0.000 0.249 19 A C -0.353 177.206 177.584 -0.042 0.000 1.084 19 A CA -0.074 51.914 52.037 -0.082 0.000 0.781 19 A CB 0.243 19.177 19.000 -0.109 0.000 1.019 19 A HN 0.148 nan 8.150 nan 0.000 0.490 20 D N 1.110 121.492 120.400 -0.030 0.000 2.563 20 D HA 0.492 5.133 4.640 0.001 0.000 0.222 20 D C 0.558 176.853 176.300 -0.008 0.000 1.145 20 D CA 1.462 55.454 54.000 -0.013 0.000 1.001 20 D CB -0.337 40.457 40.800 -0.011 0.000 1.049 20 D HN 0.969 nan 8.370 nan 0.000 0.515 21 G N 0.833 109.633 108.800 0.000 0.000 2.332 21 G HA2 0.404 4.364 3.960 0.001 0.000 0.265 21 G HA3 0.404 4.364 3.960 0.001 0.000 0.265 21 G C -1.313 173.603 174.900 0.025 0.000 1.329 21 G CA -0.259 44.848 45.100 0.011 0.000 0.949 21 G HN 0.478 nan 8.290 nan 0.000 0.476 22 A N -0.064 122.775 122.820 0.033 0.000 2.276 22 A HA 0.699 5.019 4.320 0.001 0.000 0.300 22 A C -0.391 177.223 177.584 0.049 0.000 1.235 22 A CA -0.276 51.796 52.037 0.057 0.000 0.867 22 A CB 0.214 19.252 19.000 0.062 0.000 1.137 22 A HN 0.823 nan 8.150 nan 0.000 0.527 23 I N 3.550 124.166 120.570 0.077 0.000 2.447 23 I HA 0.217 4.387 4.170 0.001 0.000 0.287 23 I C -0.693 175.505 176.117 0.135 0.000 1.023 23 I CA -0.675 60.648 61.300 0.039 0.000 1.083 23 I CB 1.484 39.436 38.000 -0.081 0.000 1.245 23 I HN 0.566 nan 8.210 nan 0.000 0.434 24 L N 8.656 129.926 121.223 0.079 0.000 2.352 24 L HA 0.378 4.718 4.340 0.001 0.000 0.272 24 L C -0.225 176.682 176.870 0.062 0.000 1.109 24 L CA -0.198 54.708 54.840 0.109 0.000 0.952 24 L CB 0.565 42.654 42.059 0.051 0.000 1.314 24 L HN 0.286 nan 8.230 nan 0.000 0.427 25 V N 3.483 123.477 119.914 0.134 0.000 2.585 25 V HA 0.111 4.231 4.120 0.001 0.000 0.296 25 V C 0.084 176.117 176.094 -0.103 0.000 1.035 25 V CA -0.141 62.134 62.300 -0.042 0.000 1.084 25 V CB 1.128 32.922 31.823 -0.048 0.000 0.953 25 V HN 0.740 nan 8.190 nan 0.000 0.483 26 D N 4.436 124.719 120.400 -0.194 0.000 2.453 26 D HA 0.338 4.979 4.640 0.001 0.000 0.238 26 D C -0.704 175.565 176.300 -0.051 0.000 1.088 26 D CA -0.459 53.495 54.000 -0.076 0.000 0.854 26 D CB 0.492 41.236 40.800 -0.094 0.000 1.076 26 D HN 0.235 nan 8.370 nan 0.000 0.533 27 F N 4.752 124.795 119.950 0.156 0.000 2.445 27 F HA 0.434 4.963 4.527 0.002 0.000 0.359 27 F C 0.445 176.361 175.800 0.194 0.000 1.101 27 F CA -0.421 57.666 58.000 0.145 0.000 1.177 27 F CB 0.523 39.549 39.000 0.042 0.000 1.110 27 F HN 0.310 nan 8.300 nan 0.000 0.522 28 W N 1.867 123.177 121.300 0.017 0.000 2.961 28 W HA 0.875 5.535 4.660 -0.001 0.000 0.368 28 W C -1.994 174.400 176.519 -0.209 0.000 1.213 28 W CA -1.889 55.388 57.345 -0.114 0.000 1.173 28 W CB 1.246 30.634 29.460 -0.120 0.000 1.487 28 W HN 0.692 nan 8.180 nan 0.000 0.585 29 A N 0.317 122.709 122.820 -0.712 0.000 2.606 29 A HA 0.464 4.785 4.320 0.001 0.000 0.293 29 A C 0.213 177.292 177.584 -0.841 0.000 1.082 29 A CA 0.077 51.452 52.037 -1.104 0.000 0.685 29 A CB 1.881 20.127 19.000 -1.257 0.000 1.284 29 A HN 0.702 nan 8.150 nan 0.000 0.408 30 E N 0.647 120.432 120.200 -0.692 0.000 2.106 30 E HA -0.125 4.225 4.350 0.001 0.000 0.192 30 E C 1.557 178.106 176.600 -0.085 0.000 0.984 30 E CA 2.443 58.730 56.400 -0.190 0.000 0.806 30 E CB -0.130 29.526 29.700 -0.074 0.000 0.750 30 E HN 0.777 nan 8.360 nan 0.000 0.458 31 W N 0.009 121.321 121.300 0.021 0.000 2.465 31 W HA 0.056 4.717 4.660 0.002 0.000 0.268 31 W C 0.512 177.060 176.519 0.049 0.000 1.242 31 W CA 0.129 57.491 57.345 0.029 0.000 1.248 31 W CB -1.406 28.056 29.460 0.003 0.000 1.118 31 W HN 0.103 nan 8.180 nan 0.000 0.587 32 C N 4.116 123.319 119.300 -0.161 0.000 2.619 32 C HA 0.486 4.946 4.460 0.001 0.000 0.389 32 C C 2.165 177.184 174.990 0.049 0.000 1.314 32 C CA 0.589 59.575 59.018 -0.054 0.000 1.678 32 C CB -0.187 27.291 27.740 -0.437 0.000 2.398 32 C HN 0.459 nan 8.230 nan 0.000 0.582 33 G N 7.048 115.914 108.800 0.110 0.000 2.434 33 G HA2 -0.063 3.898 3.960 0.001 0.000 0.214 33 G HA3 -0.063 3.898 3.960 0.001 0.000 0.214 33 G C -0.279 174.649 174.900 0.045 0.000 1.202 33 G CA 1.039 46.186 45.100 0.078 0.000 0.788 33 G HN 0.682 nan 8.290 nan 0.000 0.539 34 P HA -0.124 nan 4.420 nan 0.000 0.216 34 P C 1.850 179.152 177.300 0.004 0.000 1.150 34 P CA 1.308 64.419 63.100 0.020 0.000 0.843 34 P CB -0.373 31.344 31.700 0.028 0.000 0.787 35 C N 0.455 119.767 119.300 0.020 0.000 2.398 35 C HA -0.122 4.339 4.460 0.001 0.000 0.276 35 C C 2.686 177.655 174.990 -0.035 0.000 1.222 35 C CA 0.996 60.032 59.018 0.030 0.000 1.746 35 C CB -1.538 26.291 27.740 0.148 0.000 2.039 35 C HN 0.310 nan 8.230 nan 0.000 0.470 36 K N 0.056 120.455 120.400 -0.002 0.000 2.211 36 K HA -0.064 4.257 4.320 0.001 0.000 0.203 36 K C 2.093 178.658 176.600 -0.058 0.000 1.050 36 K CA 1.115 57.378 56.287 -0.040 0.000 0.945 36 K CB -0.245 32.263 32.500 0.015 0.000 0.732 36 K HN 0.562 nan 8.250 nan 0.000 0.451 37 M N 0.740 120.319 119.600 -0.036 0.000 2.086 37 M HA -0.162 4.319 4.480 0.001 0.000 0.261 37 M C 2.263 178.526 176.300 -0.061 0.000 1.067 37 M CA 1.664 56.943 55.300 -0.037 0.000 1.116 37 M CB -0.368 32.219 32.600 -0.022 0.000 1.348 37 M HN 0.203 nan 8.290 nan 0.000 0.407 38 I N -2.802 117.721 120.570 -0.079 0.000 3.059 38 I HA 0.060 4.230 4.170 0.001 0.000 0.270 38 I C 2.317 178.351 176.117 -0.138 0.000 1.238 38 I CA 0.805 62.044 61.300 -0.100 0.000 1.478 38 I CB -0.654 37.285 38.000 -0.101 0.000 1.097 38 I HN 0.052 nan 8.210 nan 0.000 0.455 39 A N 2.980 125.694 122.820 -0.176 0.000 1.883 39 A HA -0.069 4.252 4.320 0.001 0.000 0.217 39 A C 0.454 177.945 177.584 -0.155 0.000 1.186 39 A CA 1.869 53.771 52.037 -0.226 0.000 0.624 39 A CB -2.115 16.703 19.000 -0.304 0.000 0.822 39 A HN 0.450 nan 8.150 nan 0.000 0.444 40 P HA -0.110 nan 4.420 nan 0.000 0.222 40 P C 1.301 178.556 177.300 -0.075 0.000 1.147 40 P CA 0.967 64.019 63.100 -0.080 0.000 0.790 40 P CB -0.132 31.533 31.700 -0.058 0.000 0.780 41 I N -0.876 119.644 120.570 -0.084 0.000 2.333 41 I HA -0.146 4.024 4.170 0.001 0.000 0.246 41 I C 2.576 178.641 176.117 -0.088 0.000 1.106 41 I CA 0.770 62.026 61.300 -0.074 0.000 1.411 41 I CB -0.652 37.304 38.000 -0.073 0.000 1.082 41 I HN -0.211 nan 8.210 nan 0.000 0.420 42 L N 0.438 121.592 121.223 -0.115 0.000 2.043 42 L HA -0.288 4.052 4.340 0.001 0.000 0.212 42 L C 2.139 178.950 176.870 -0.098 0.000 1.075 42 L CA 1.285 56.051 54.840 -0.125 0.000 0.752 42 L CB -0.926 41.036 42.059 -0.162 0.000 0.891 42 L HN 0.302 nan 8.230 nan 0.000 0.432 43 D N 0.191 120.539 120.400 -0.088 0.000 2.106 43 D HA -0.207 4.434 4.640 0.001 0.000 0.191 43 D C 2.109 178.387 176.300 -0.035 0.000 0.997 43 D CA 1.418 55.382 54.000 -0.060 0.000 0.834 43 D CB -0.191 40.578 40.800 -0.052 0.000 0.956 43 D HN 0.448 nan 8.370 nan 0.000 0.448 44 E N -0.065 120.116 120.200 -0.031 0.000 2.110 44 E HA -0.134 4.216 4.350 0.001 0.000 0.193 44 E C 2.146 178.758 176.600 0.020 0.000 0.988 44 E CA 0.395 56.793 56.400 -0.004 0.000 0.804 44 E CB 0.092 29.790 29.700 -0.004 0.000 0.745 44 E HN 0.220 nan 8.360 nan 0.000 0.458 45 I N 1.348 121.906 120.570 -0.019 0.000 2.133 45 I HA -0.215 3.955 4.170 0.001 0.000 0.238 45 I C 2.605 178.748 176.117 0.044 0.000 1.074 45 I CA 1.220 62.500 61.300 -0.033 0.000 1.342 45 I CB -1.660 36.229 38.000 -0.185 0.000 1.053 45 I HN 0.007 nan 8.210 nan 0.000 0.404 46 A N 0.799 123.615 122.820 -0.006 0.000 1.940 46 A HA -0.292 4.028 4.320 0.001 0.000 0.221 46 A C 1.961 179.573 177.584 0.047 0.000 1.190 46 A CA 2.561 54.605 52.037 0.012 0.000 0.647 46 A CB -0.947 18.032 19.000 -0.034 0.000 0.821 46 A HN 0.448 nan 8.150 nan 0.000 0.457 47 D N -0.597 119.828 120.400 0.041 0.000 2.097 47 D HA -0.084 4.557 4.640 0.001 0.000 0.197 47 D C 1.947 178.292 176.300 0.075 0.000 0.984 47 D CA 1.570 55.596 54.000 0.043 0.000 0.826 47 D CB -0.368 40.448 40.800 0.026 0.000 0.973 47 D HN 0.685 nan 8.370 nan 0.000 0.460 48 E N -1.066 119.219 120.200 0.141 0.000 2.358 48 E HA -0.059 4.292 4.350 0.001 0.000 0.195 48 E C 0.568 177.237 176.600 0.116 0.000 1.010 48 E CA 0.384 56.874 56.400 0.150 0.000 0.856 48 E CB 0.105 29.945 29.700 0.234 0.000 0.795 48 E HN 0.445 nan 8.360 nan 0.000 0.504 49 Y N 0.782 121.077 120.300 -0.009 0.000 2.681 49 Y HA 0.180 4.730 4.550 -0.000 0.000 0.267 49 Y C 0.136 176.029 175.900 -0.012 0.000 1.166 49 Y CA -0.658 57.438 58.100 -0.006 0.000 1.209 49 Y CB 0.516 38.976 38.460 0.001 0.000 1.161 49 Y HN -0.146 nan 8.280 nan 0.000 0.534 50 Q N 0.465 120.311 119.800 0.075 0.000 2.263 50 Q HA 0.150 4.490 4.340 0.001 0.000 0.289 50 Q C 1.167 177.170 176.000 0.006 0.000 1.061 50 Q CA 1.363 57.184 55.803 0.030 0.000 0.927 50 Q CB 0.484 29.229 28.738 0.011 0.000 1.154 50 Q HN 0.761 nan 8.270 nan 0.000 0.378 51 G N 2.982 111.787 108.800 0.008 0.000 2.176 51 G HA2 -0.328 3.632 3.960 0.001 0.000 0.253 51 G HA3 -0.328 3.632 3.960 0.001 0.000 0.253 51 G C 0.777 175.675 174.900 -0.002 0.000 0.979 51 G CA 0.692 45.789 45.100 -0.004 0.000 0.641 51 G HN 0.589 nan 8.290 nan 0.000 0.530 52 K N -0.781 119.629 120.400 0.018 0.000 2.436 52 K HA 0.546 4.866 4.320 0.001 0.000 0.198 52 K C 0.561 177.210 176.600 0.081 0.000 1.174 52 K CA 1.115 57.421 56.287 0.031 0.000 0.951 52 K CB 0.416 32.909 32.500 -0.011 0.000 1.040 52 K HN 1.038 nan 8.250 nan 0.000 0.536 53 L N -2.754 118.530 121.223 0.102 0.000 2.838 53 L HA 0.578 4.919 4.340 0.001 0.000 0.266 53 L C -1.367 175.533 176.870 0.051 0.000 1.040 53 L CA -0.641 54.248 54.840 0.082 0.000 0.906 53 L CB 1.030 43.152 42.059 0.105 0.000 1.501 53 L HN -0.131 nan 8.230 nan 0.000 0.407 54 T N 0.459 115.022 114.554 0.016 0.000 2.918 54 T HA 0.822 5.172 4.350 0.001 0.000 0.286 54 T C -0.390 174.291 174.700 -0.032 0.000 1.026 54 T CA -0.559 61.531 62.100 -0.016 0.000 1.031 54 T CB 2.066 70.907 68.868 -0.045 0.000 1.046 54 T HN 0.568 nan 8.240 nan 0.000 0.479 55 V N 1.558 121.435 119.914 -0.060 0.000 2.472 55 V HA 0.843 4.963 4.120 0.001 0.000 0.290 55 V C 0.176 176.192 176.094 -0.130 0.000 1.037 55 V CA -0.662 61.586 62.300 -0.086 0.000 0.908 55 V CB 1.113 32.876 31.823 -0.099 0.000 0.985 55 V HN 1.160 nan 8.190 nan 0.000 0.454 56 A N 4.589 127.331 122.820 -0.130 0.000 2.532 56 A HA 0.964 5.284 4.320 0.001 0.000 0.290 56 A C -0.901 176.596 177.584 -0.144 0.000 1.143 56 A CA -0.893 51.051 52.037 -0.155 0.000 0.728 56 A CB 2.010 20.924 19.000 -0.142 0.000 1.317 56 A HN 0.752 nan 8.150 nan 0.000 0.414 57 K N -0.176 120.161 120.400 -0.105 0.000 2.525 57 K HA 0.584 4.904 4.320 0.001 0.000 0.254 57 K C -1.987 174.674 176.600 0.101 0.000 0.934 57 K CA -0.374 55.902 56.287 -0.019 0.000 0.802 57 K CB 2.562 35.045 32.500 -0.029 0.000 1.295 57 K HN 0.530 nan 8.250 nan 0.000 0.433 58 L N 2.463 123.745 121.223 0.098 0.000 2.362 58 L HA 0.457 4.798 4.340 0.001 0.000 0.275 58 L C -1.102 175.803 176.870 0.058 0.000 0.998 58 L CA -0.421 54.455 54.840 0.059 0.000 0.820 58 L CB 1.584 43.551 42.059 -0.154 0.000 1.270 58 L HN 0.572 nan 8.230 nan 0.000 0.415 59 N N 5.299 123.939 118.700 -0.100 0.000 2.439 59 N HA 0.167 4.907 4.740 0.001 0.000 0.249 59 N C 0.958 176.273 175.510 -0.325 0.000 1.003 59 N CA -0.357 52.347 53.050 -0.577 0.000 0.942 59 N CB 1.144 39.250 38.487 -0.635 0.000 1.115 59 N HN 0.861 nan 8.380 nan 0.000 0.505 60 I N 0.099 120.489 120.570 -0.301 0.000 3.001 60 I HA 0.004 4.175 4.170 0.001 0.000 0.268 60 I C 0.063 176.130 176.117 -0.083 0.000 1.267 60 I CA 0.802 62.039 61.300 -0.105 0.000 1.472 60 I CB 0.136 38.118 38.000 -0.029 0.000 1.089 60 I HN 0.166 nan 8.210 nan 0.000 0.468 61 D N 1.025 121.339 120.400 -0.142 0.000 2.277 61 D HA -0.057 4.583 4.640 0.001 0.000 0.209 61 D C 2.135 178.399 176.300 -0.060 0.000 0.970 61 D CA 0.907 54.871 54.000 -0.059 0.000 0.874 61 D CB -0.041 40.737 40.800 -0.037 0.000 0.982 61 D HN 0.524 nan 8.370 nan 0.000 0.504 62 Q N -0.067 119.672 119.800 -0.102 0.000 2.269 62 Q HA 0.069 4.410 4.340 0.001 0.000 0.201 62 Q C -0.063 175.916 176.000 -0.036 0.000 0.946 62 Q CA 0.611 56.376 55.803 -0.063 0.000 0.877 62 Q CB 0.432 29.124 28.738 -0.075 0.000 0.963 62 Q HN 0.037 nan 8.270 nan 0.000 0.472 63 N N 0.432 119.106 118.700 -0.043 0.000 2.790 63 N HA 0.137 4.878 4.740 0.001 0.000 0.256 63 N C -2.320 173.184 175.510 -0.010 0.000 1.409 63 N CA -1.078 51.962 53.050 -0.015 0.000 0.799 63 N CB 1.392 39.875 38.487 -0.006 0.000 1.170 63 N HN 0.075 nan 8.380 nan 0.000 0.507 64 P HA 0.116 nan 4.420 nan 0.000 0.245 64 P C 1.010 178.314 177.300 0.006 0.000 1.206 64 P CA 0.468 63.569 63.100 0.003 0.000 0.781 64 P CB 0.490 32.192 31.700 0.004 0.000 0.994 65 G N -0.957 107.847 108.800 0.007 0.000 3.020 65 G HA2 0.010 3.970 3.960 0.001 0.000 0.217 65 G HA3 0.010 3.970 3.960 0.001 0.000 0.217 65 G C 1.120 176.024 174.900 0.007 0.000 1.144 65 G CA 0.375 45.480 45.100 0.008 0.000 0.760 65 G HN 0.132 nan 8.290 nan 0.000 0.548 66 T N 1.184 115.737 114.554 -0.000 0.000 2.901 66 T HA 0.174 4.524 4.350 0.001 0.000 0.252 66 T C 2.853 177.576 174.700 0.038 0.000 1.035 66 T CA 1.049 63.135 62.100 -0.024 0.000 1.142 66 T CB -0.156 68.595 68.868 -0.195 0.000 0.869 66 T HN 0.262 nan 8.240 nan 0.000 0.442 67 A N 2.359 125.196 122.820 0.027 0.000 1.917 67 A HA -0.054 4.267 4.320 0.001 0.000 0.219 67 A C -0.046 177.482 177.584 -0.092 0.000 1.182 67 A CA 1.453 53.420 52.037 -0.117 0.000 0.633 67 A CB -1.600 17.319 19.000 -0.135 0.000 0.819 67 A HN 0.393 nan 8.150 nan 0.000 0.448 68 P HA -0.066 nan 4.420 nan 0.000 0.226 68 P C 1.019 178.291 177.300 -0.047 0.000 1.153 68 P CA 1.037 64.111 63.100 -0.043 0.000 0.777 68 P CB -0.034 31.649 31.700 -0.028 0.000 0.794 69 K N -0.896 119.479 120.400 -0.042 0.000 2.063 69 K HA -0.137 4.183 4.320 0.001 0.000 0.208 69 K C 1.046 177.484 176.600 -0.271 0.000 1.048 69 K CA 1.413 57.618 56.287 -0.136 0.000 0.928 69 K CB -0.462 31.957 32.500 -0.135 0.000 0.713 69 K HN 0.282 nan 8.250 nan 0.000 0.442 70 Y N 0.113 120.373 120.300 -0.067 0.000 2.583 70 Y HA 0.185 4.735 4.550 0.000 0.000 0.294 70 Y C 1.162 176.987 175.900 -0.125 0.000 1.170 70 Y CA -0.036 58.020 58.100 -0.074 0.000 1.265 70 Y CB 0.431 38.846 38.460 -0.074 0.000 1.119 70 Y HN 0.190 nan 8.280 nan 0.000 0.522 71 G N 0.956 109.741 108.800 -0.025 0.000 2.269 71 G HA2 -0.309 3.652 3.960 0.001 0.000 0.277 71 G HA3 -0.309 3.652 3.960 0.001 0.000 0.277 71 G C 0.233 175.096 174.900 -0.062 0.000 1.008 71 G CA 0.045 45.120 45.100 -0.041 0.000 0.774 71 G HN 0.322 nan 8.290 nan 0.000 0.511 72 I N 0.290 120.785 120.570 -0.124 0.000 2.741 72 I HA 0.129 4.299 4.170 0.001 0.000 0.288 72 I C 0.743 176.809 176.117 -0.085 0.000 1.192 72 I CA 0.867 62.066 61.300 -0.167 0.000 1.426 72 I CB 0.247 38.019 38.000 -0.379 0.000 1.367 72 I HN 0.146 nan 8.210 nan 0.000 0.563 73 R N 5.107 125.580 120.500 -0.046 0.000 2.818 73 R HA 0.481 4.821 4.340 0.001 0.000 0.258 73 R C -0.400 175.909 176.300 0.015 0.000 1.797 73 R CA -0.562 55.533 56.100 -0.008 0.000 1.532 73 R CB 1.541 31.837 30.300 -0.007 0.000 1.413 73 R HN 0.966 nan 8.270 nan 0.000 0.622 74 G N 2.205 111.028 108.800 0.039 0.000 2.542 74 G HA2 0.118 4.078 3.960 0.001 0.000 0.391 74 G HA3 0.118 4.078 3.960 0.001 0.000 0.391 74 G C -0.790 174.146 174.900 0.060 0.000 1.551 74 G CA -1.017 44.119 45.100 0.061 0.000 0.946 74 G HN 0.382 nan 8.290 nan 0.000 0.662 75 I N 0.042 120.664 120.570 0.088 0.000 2.934 75 I HA 0.899 5.069 4.170 0.001 0.000 0.306 75 I C -2.375 173.778 176.117 0.059 0.000 1.110 75 I CA -3.058 58.284 61.300 0.071 0.000 1.019 75 I CB 2.724 40.748 38.000 0.040 0.000 1.227 75 I HN 0.326 nan 8.210 nan 0.000 0.434 76 P HA 0.232 nan 4.420 nan 0.000 0.280 76 P C -0.814 176.535 177.300 0.081 0.000 1.244 76 P CA 0.003 63.157 63.100 0.089 0.000 0.784 76 P CB 1.073 32.810 31.700 0.061 0.000 0.913 77 T N 3.730 118.376 114.554 0.154 0.000 2.770 77 T HA 0.405 4.755 4.350 0.001 0.000 0.283 77 T C 0.184 175.025 174.700 0.235 0.000 0.988 77 T CA -0.514 61.671 62.100 0.142 0.000 0.957 77 T CB 0.518 69.440 68.868 0.089 0.000 0.930 77 T HN 0.209 nan 8.240 nan 0.000 0.443 78 L N 4.469 125.741 121.223 0.082 0.000 2.255 78 L HA 0.440 4.781 4.340 0.001 0.000 0.289 78 L C -0.214 176.745 176.870 0.148 0.000 1.046 78 L CA -0.642 54.240 54.840 0.070 0.000 0.816 78 L CB 0.444 42.424 42.059 -0.131 0.000 1.197 78 L HN 0.409 nan 8.230 nan 0.000 0.427 79 L N 4.579 125.960 121.223 0.264 0.000 2.289 79 L HA 0.378 4.718 4.340 0.001 0.000 0.285 79 L C -0.279 176.713 176.870 0.203 0.000 1.049 79 L CA -0.720 54.227 54.840 0.179 0.000 0.804 79 L CB 1.873 43.998 42.059 0.110 0.000 1.195 79 L HN 0.408 nan 8.230 nan 0.000 0.428 80 L N 4.043 125.354 121.223 0.146 0.000 2.264 80 L HA 0.467 4.808 4.340 0.001 0.000 0.289 80 L C -0.935 175.949 176.870 0.023 0.000 1.044 80 L CA 0.342 55.271 54.840 0.149 0.000 0.807 80 L CB 0.573 42.685 42.059 0.088 0.000 1.192 80 L HN 0.194 nan 8.230 nan 0.000 0.425 81 F N 4.374 124.356 119.950 0.054 0.000 2.436 81 F HA 0.512 5.041 4.527 0.004 0.000 0.340 81 F C 0.269 176.081 175.800 0.019 0.000 1.113 81 F CA -0.635 57.391 58.000 0.044 0.000 1.022 81 F CB 1.376 40.389 39.000 0.023 0.000 1.128 81 F HN 0.306 nan 8.300 nan 0.000 0.466 82 K N 2.811 123.318 120.400 0.178 0.000 2.274 82 K HA 0.251 4.571 4.320 0.001 0.000 0.262 82 K C -0.402 176.268 176.600 0.117 0.000 0.961 82 K CA -0.873 55.480 56.287 0.110 0.000 0.833 82 K CB 1.103 33.636 32.500 0.056 0.000 1.102 82 K HN 0.621 nan 8.250 nan 0.000 0.436 83 N N 2.191 120.942 118.700 0.086 0.000 2.696 83 N HA -0.267 4.473 4.740 0.001 0.000 0.271 83 N C 0.537 176.112 175.510 0.108 0.000 0.997 83 N CA 0.836 53.926 53.050 0.067 0.000 0.801 83 N CB -0.670 37.844 38.487 0.045 0.000 0.913 83 N HN 1.159 nan 8.380 nan 0.000 0.557 84 G N -0.606 108.288 108.800 0.157 0.000 2.168 84 G HA2 -0.310 3.650 3.960 0.001 0.000 0.263 84 G HA3 -0.310 3.650 3.960 0.001 0.000 0.263 84 G C -0.156 174.983 174.900 0.399 0.000 0.977 84 G CA 0.572 45.805 45.100 0.221 0.000 0.659 84 G HN 0.497 nan 8.290 nan 0.000 0.533 85 E N -0.136 120.256 120.200 0.321 0.000 2.166 85 E HA 0.498 4.849 4.350 0.001 0.000 0.275 85 E C 0.364 177.016 176.600 0.087 0.000 0.941 85 E CA -0.826 55.702 56.400 0.213 0.000 0.784 85 E CB 1.770 31.538 29.700 0.115 0.000 1.115 85 E HN 0.116 nan 8.360 nan 0.000 0.399 86 V N 3.700 123.573 119.914 -0.069 0.000 2.242 86 V HA 0.004 4.124 4.120 0.001 0.000 0.242 86 V C 1.551 177.555 176.094 -0.149 0.000 1.240 86 V CA 0.515 62.610 62.300 -0.342 0.000 1.211 86 V CB -0.346 31.287 31.823 -0.316 0.000 1.338 86 V HN 0.792 nan 8.190 nan 0.000 0.499 87 A N 3.546 126.303 122.820 -0.105 0.000 2.024 87 A HA 0.312 4.632 4.320 0.001 0.000 0.220 87 A C 1.204 178.742 177.584 -0.077 0.000 1.164 87 A CA 1.564 53.560 52.037 -0.068 0.000 0.643 87 A CB 0.025 18.991 19.000 -0.056 0.000 0.806 87 A HN 1.263 nan 8.150 nan 0.000 0.451 88 A N -2.712 120.069 122.820 -0.065 0.000 2.582 88 A HA 0.587 4.907 4.320 0.001 0.000 0.297 88 A C -0.554 177.152 177.584 0.204 0.000 1.059 88 A CA -0.157 51.881 52.037 0.001 0.000 0.705 88 A CB 0.573 19.417 19.000 -0.260 0.000 1.279 88 A HN 0.171 nan 8.150 nan 0.000 0.404 89 T N 1.263 115.983 114.554 0.276 0.000 2.861 89 T HA 0.688 5.039 4.350 0.001 0.000 0.287 89 T C -0.650 174.181 174.700 0.218 0.000 1.003 89 T CA -0.435 61.796 62.100 0.219 0.000 0.977 89 T CB 1.604 70.530 68.868 0.098 0.000 0.996 89 T HN 0.683 nan 8.240 nan 0.000 0.448 90 K N 2.301 122.687 120.400 -0.025 0.000 2.541 90 K HA 0.647 4.967 4.320 0.001 0.000 0.250 90 K C -1.434 175.088 176.600 -0.130 0.000 0.950 90 K CA -0.531 55.618 56.287 -0.229 0.000 0.805 90 K CB 1.228 33.235 32.500 -0.821 0.000 1.166 90 K HN 0.392 nan 8.250 nan 0.000 0.430 91 V N 3.451 123.323 119.914 -0.070 0.000 2.630 91 V HA 0.836 4.957 4.120 0.001 0.000 0.305 91 V C 0.669 176.740 176.094 -0.039 0.000 1.046 91 V CA 0.235 62.514 62.300 -0.035 0.000 0.934 91 V CB 0.933 32.752 31.823 -0.008 0.000 1.003 91 V HN 1.050 nan 8.190 nan 0.000 0.451 92 G N 2.892 111.681 108.800 -0.018 0.000 2.741 92 G HA2 0.248 4.209 3.960 0.001 0.000 0.222 92 G HA3 0.248 4.209 3.960 0.001 0.000 0.222 92 G C -0.111 174.766 174.900 -0.039 0.000 1.364 92 G CA -0.036 45.056 45.100 -0.014 0.000 0.866 92 G HN 1.627 nan 8.290 nan 0.000 0.555 93 A N -0.703 122.098 122.820 -0.032 0.000 2.256 93 A HA 1.061 5.382 4.320 0.001 0.000 0.318 93 A C 0.388 177.937 177.584 -0.057 0.000 1.103 93 A CA 0.350 52.360 52.037 -0.045 0.000 0.860 93 A CB 0.936 19.920 19.000 -0.026 0.000 1.182 93 A HN 2.365 nan 8.150 nan 0.000 0.501 94 L N -1.977 119.207 121.223 -0.065 0.000 2.720 94 L HA 0.760 5.100 4.340 0.001 0.000 0.261 94 L C -0.167 176.672 176.870 -0.052 0.000 1.046 94 L CA -0.763 54.041 54.840 -0.061 0.000 0.886 94 L CB 1.389 43.395 42.059 -0.089 0.000 1.493 94 L HN 0.774 nan 8.230 nan 0.000 0.407 95 S N -0.636 115.042 115.700 -0.037 0.000 2.686 95 S HA 0.346 4.816 4.470 0.001 0.000 0.270 95 S C 0.737 175.319 174.600 -0.031 0.000 1.194 95 S CA -0.195 57.988 58.200 -0.029 0.000 0.990 95 S CB 1.493 64.684 63.200 -0.014 0.000 1.029 95 S HN 0.874 nan 8.310 nan 0.000 0.560 96 K N 0.446 120.833 120.400 -0.023 0.000 1.991 96 K HA -0.102 4.219 4.320 0.001 0.000 0.212 96 K C 2.263 178.865 176.600 0.002 0.000 1.049 96 K CA 1.594 57.871 56.287 -0.016 0.000 0.932 96 K CB -1.320 31.177 32.500 -0.005 0.000 0.717 96 K HN 0.820 nan 8.250 nan 0.000 0.441 97 G N 0.651 109.459 108.800 0.013 0.000 2.469 97 G HA2 -0.303 3.657 3.960 0.001 0.000 0.220 97 G HA3 -0.303 3.657 3.960 0.001 0.000 0.220 97 G C 1.347 176.268 174.900 0.035 0.000 1.136 97 G CA 0.893 46.010 45.100 0.029 0.000 0.759 97 G HN 0.440 nan 8.290 nan 0.000 0.562 98 Q N -1.012 118.800 119.800 0.020 0.000 2.083 98 Q HA 0.051 4.391 4.340 0.001 0.000 0.198 98 Q C 2.480 178.505 176.000 0.042 0.000 0.969 98 Q CA 0.703 56.522 55.803 0.027 0.000 0.838 98 Q CB -0.211 28.526 28.738 -0.001 0.000 0.900 98 Q HN 0.385 nan 8.270 nan 0.000 0.436 99 L N 1.224 122.448 121.223 0.002 0.000 2.056 99 L HA -0.141 4.199 4.340 0.001 0.000 0.207 99 L C 1.755 178.648 176.870 0.039 0.000 1.078 99 L CA 1.792 56.626 54.840 -0.009 0.000 0.749 99 L CB -0.424 41.586 42.059 -0.082 0.000 0.901 99 L HN 0.016 nan 8.230 nan 0.000 0.433 100 K N -0.399 120.019 120.400 0.029 0.000 2.000 100 K HA -0.227 4.093 4.320 0.001 0.000 0.218 100 K C 1.940 178.624 176.600 0.139 0.000 1.053 100 K CA 2.116 58.462 56.287 0.098 0.000 0.946 100 K CB -0.292 32.295 32.500 0.144 0.000 0.723 100 K HN 0.375 nan 8.250 nan 0.000 0.446 101 E N 0.046 120.318 120.200 0.120 0.000 2.065 101 E HA -0.266 4.084 4.350 0.001 0.000 0.201 101 E C 1.962 178.649 176.600 0.145 0.000 1.016 101 E CA 1.659 58.128 56.400 0.115 0.000 0.818 101 E CB -0.354 29.402 29.700 0.093 0.000 0.749 101 E HN 0.240 nan 8.360 nan 0.000 0.453 102 F N 1.629 121.580 119.950 0.003 0.000 2.043 102 F HA -0.291 4.236 4.527 0.000 0.000 0.297 102 F C 2.181 177.984 175.800 0.005 0.000 1.118 102 F CA 1.741 59.739 58.000 -0.004 0.000 1.202 102 F CB -0.463 38.524 39.000 -0.022 0.000 0.965 102 F HN -0.082 nan 8.300 nan 0.000 0.482 103 L N -0.102 121.200 121.223 0.133 0.000 1.961 103 L HA -0.263 4.078 4.340 0.001 0.000 0.210 103 L C 2.316 179.222 176.870 0.060 0.000 1.072 103 L CA 1.692 56.549 54.840 0.029 0.000 0.749 103 L CB -1.149 40.910 42.059 -0.001 0.000 0.889 103 L HN 0.107 nan 8.230 nan 0.000 0.432 104 D N 0.566 121.059 120.400 0.154 0.000 2.133 104 D HA -0.257 4.384 4.640 0.001 0.000 0.192 104 D C 2.156 178.468 176.300 0.020 0.000 1.001 104 D CA 1.814 55.878 54.000 0.107 0.000 0.844 104 D CB -0.361 40.503 40.800 0.107 0.000 0.944 104 D HN 0.398 nan 8.370 nan 0.000 0.447 105 A N 0.575 123.388 122.820 -0.011 0.000 1.930 105 A HA -0.146 4.174 4.320 0.001 0.000 0.217 105 A C 1.900 179.419 177.584 -0.109 0.000 1.175 105 A CA 1.292 53.300 52.037 -0.049 0.000 0.627 105 A CB -0.250 18.725 19.000 -0.042 0.000 0.815 105 A HN 0.154 nan 8.150 nan 0.000 0.443 106 N N -0.574 118.007 118.700 -0.198 0.000 2.325 106 N HA 0.147 4.888 4.740 0.001 0.000 0.182 106 N C 1.501 176.929 175.510 -0.136 0.000 1.088 106 N CA 0.235 53.142 53.050 -0.237 0.000 0.879 106 N CB 0.092 38.289 38.487 -0.484 0.000 0.983 106 N HN 0.431 nan 8.380 nan 0.000 0.471 107 L N 1.237 122.418 121.223 -0.070 0.000 2.023 107 L HA 0.035 4.375 4.340 0.001 0.000 0.205 107 L C 1.448 178.307 176.870 -0.017 0.000 1.073 107 L CA 0.285 55.117 54.840 -0.014 0.000 0.745 107 L CB -0.728 41.361 42.059 0.049 0.000 0.900 107 L HN 0.017 nan 8.230 nan 0.000 0.435 108 A N 0.000 122.810 122.820 -0.017 0.000 2.254 108 A HA 0.000 4.321 4.320 0.001 0.000 0.244 108 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 108 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486