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 1ldj_1_B DATA FIRST_RESID 19 DATA SEQUENCE KKRFEVKKWN AVALWAWDIV VDNCAICRNH IMDLCIECQA NQASATSEEC DATA SEQUENCE TVAWGVCNHA FHFHCISRWL KTRQVCPLDN REWEFQKY 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.557 176.600 -0.072 0.000 0.988 19 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 19 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 20 K N 1.214 121.557 120.400 -0.094 0.000 3.218 20 K HA 0.239 4.559 4.320 0.000 0.000 0.187 20 K C -1.381 175.119 176.600 -0.167 0.000 1.186 20 K CA -0.336 55.895 56.287 -0.093 0.000 0.827 20 K CB 1.819 34.335 32.500 0.027 0.000 1.083 20 K HN 0.046 nan 8.250 nan 0.000 0.583 21 R N 1.728 121.989 120.500 -0.398 0.000 2.439 21 R HA 0.501 4.841 4.340 0.000 0.000 0.310 21 R C -1.533 174.400 176.300 -0.613 0.000 0.955 21 R CA -0.357 55.533 56.100 -0.349 0.000 0.853 21 R CB 0.693 30.880 30.300 -0.188 0.000 1.171 21 R HN 0.071 nan 8.270 nan 0.000 0.449 22 F N 2.060 122.003 119.950 -0.012 0.000 2.529 22 F HA 0.433 4.960 4.527 0.000 0.000 0.320 22 F C -0.081 175.709 175.800 -0.016 0.000 1.118 22 F CA -0.673 57.321 58.000 -0.011 0.000 0.915 22 F CB 2.348 41.341 39.000 -0.012 0.000 1.161 22 F HN 0.333 nan 8.300 nan 0.000 0.445 23 E N 2.132 122.409 120.200 0.128 0.000 2.234 23 E HA 0.408 4.758 4.350 0.000 0.000 0.266 23 E C -1.265 175.375 176.600 0.068 0.000 0.877 23 E CA -0.968 55.474 56.400 0.069 0.000 0.758 23 E CB 2.954 32.670 29.700 0.028 0.000 1.170 23 E HN 0.285 nan 8.360 nan 0.000 0.415 24 V N 4.065 124.002 119.914 0.039 0.000 2.403 24 V HA -0.022 4.098 4.120 0.000 0.000 0.265 24 V C 1.097 177.217 176.094 0.043 0.000 1.034 24 V CA 0.423 62.741 62.300 0.031 0.000 1.036 24 V CB 0.505 32.312 31.823 -0.028 0.000 1.032 24 V HN 0.649 nan 8.190 nan 0.000 0.478 25 K N 4.102 124.539 120.400 0.061 0.000 2.190 25 K HA 0.226 4.546 4.320 0.000 0.000 0.202 25 K C 0.834 177.480 176.600 0.077 0.000 1.045 25 K CA 1.063 57.385 56.287 0.058 0.000 0.976 25 K CB 0.291 32.821 32.500 0.050 0.000 0.849 25 K HN 0.565 nan 8.250 nan 0.000 0.468 26 K N -1.307 119.154 120.400 0.101 0.000 2.295 26 K HA 0.310 4.630 4.320 0.000 0.000 0.239 26 K C -1.641 175.105 176.600 0.244 0.000 0.991 26 K CA -0.906 55.458 56.287 0.128 0.000 0.845 26 K CB 1.782 34.334 32.500 0.088 0.000 1.197 26 K HN -0.006 nan 8.250 nan 0.000 0.441 27 W N 1.991 123.289 121.300 -0.004 0.000 3.698 27 W HA 0.219 4.879 4.660 0.000 0.000 0.315 27 W C -1.753 174.760 176.519 -0.010 0.000 1.129 27 W CA -0.338 57.003 57.345 -0.007 0.000 1.299 27 W CB 0.579 30.036 29.460 -0.005 0.000 1.181 27 W HN 0.466 nan 8.180 nan 0.000 0.423 28 N N 4.627 123.077 118.700 -0.417 0.000 2.469 28 N HA 0.654 5.394 4.740 0.000 0.000 0.253 28 N C -0.086 174.916 175.510 -0.847 0.000 0.970 28 N CA -0.340 52.418 53.050 -0.487 0.000 0.940 28 N CB 1.592 39.929 38.487 -0.249 0.000 1.128 28 N HN 0.371 nan 8.380 nan 0.000 0.503 29 A N 2.294 124.494 122.820 -1.033 0.000 2.247 29 A HA 0.764 5.084 4.320 0.000 0.000 0.313 29 A C -0.275 177.031 177.584 -0.464 0.000 1.109 29 A CA -0.448 50.990 52.037 -0.998 0.000 0.890 29 A CB 1.086 19.336 19.000 -1.249 0.000 1.239 29 A HN 0.404 nan 8.150 nan 0.000 0.506 30 V N -0.797 118.934 119.914 -0.305 0.000 2.891 30 V HA 0.693 4.813 4.120 0.000 0.000 0.304 30 V C -0.349 175.675 176.094 -0.116 0.000 1.171 30 V CA 0.233 62.424 62.300 -0.181 0.000 0.943 30 V CB 1.702 33.437 31.823 -0.147 0.000 1.037 30 V HN 1.643 nan 8.190 nan 0.000 0.427 31 A N 4.793 127.562 122.820 -0.084 0.000 2.572 31 A HA 0.921 5.241 4.320 0.000 0.000 0.295 31 A C -1.563 176.005 177.584 -0.026 0.000 1.072 31 A CA -0.558 51.454 52.037 -0.042 0.000 0.691 31 A CB 1.613 20.603 19.000 -0.018 0.000 1.291 31 A HN 0.727 nan 8.150 nan 0.000 0.404 32 L N 1.940 123.143 121.223 -0.033 0.000 2.360 32 L HA 0.612 4.952 4.340 0.000 0.000 0.271 32 L C -0.518 176.365 176.870 0.022 0.000 1.057 32 L CA -0.623 54.179 54.840 -0.063 0.000 0.803 32 L CB 1.298 43.260 42.059 -0.163 0.000 1.207 32 L HN 0.863 nan 8.230 nan 0.000 0.445 33 W N 2.078 123.267 121.300 -0.185 0.000 2.683 33 W HA 0.786 5.446 4.660 0.000 0.000 0.329 33 W C -1.142 175.238 176.519 -0.231 0.000 1.037 33 W CA -0.951 56.280 57.345 -0.189 0.000 1.232 33 W CB 0.940 30.268 29.460 -0.219 0.000 1.390 33 W HN 0.577 nan 8.180 nan 0.000 0.465 34 A N 4.256 126.873 122.820 -0.337 0.000 3.847 34 A HA 0.900 5.220 4.320 0.000 0.000 0.152 34 A C -1.910 175.388 177.584 -0.476 0.000 1.527 34 A CA -0.697 51.080 52.037 -0.434 0.000 1.022 34 A CB 0.716 19.699 19.000 -0.027 0.000 1.715 34 A HN 0.781 nan 8.150 nan 0.000 0.650 35 W N -1.721 119.515 121.300 -0.107 0.000 3.256 35 W HA 0.472 5.132 4.660 0.000 0.000 0.324 35 W C -1.695 174.828 176.519 0.008 0.000 1.196 35 W CA -0.152 57.173 57.345 -0.033 0.000 1.206 35 W CB 1.853 31.266 29.460 -0.077 0.000 1.385 35 W HN 0.703 nan 8.180 nan 0.000 0.522 36 D N 3.025 123.685 120.400 0.433 0.000 2.434 36 D HA 0.284 4.924 4.640 0.000 0.000 0.275 36 D C -0.691 175.712 176.300 0.172 0.000 1.172 36 D CA -0.123 54.024 54.000 0.246 0.000 0.916 36 D CB 0.386 41.318 40.800 0.221 0.000 1.041 36 D HN 0.151 nan 8.370 nan 0.000 0.501 37 I N 3.508 124.152 120.570 0.123 0.000 3.399 37 I HA 0.221 4.391 4.170 0.000 0.000 0.345 37 I C -0.285 175.849 176.117 0.028 0.000 1.512 37 I CA -0.808 60.522 61.300 0.050 0.000 1.047 37 I CB 0.230 38.233 38.000 0.006 0.000 1.552 37 I HN 0.248 nan 8.210 nan 0.000 0.494 38 V N 1.532 121.476 119.914 0.050 0.000 3.945 38 V HA -0.311 3.809 4.120 0.000 0.000 0.536 38 V C 2.041 178.146 176.094 0.018 0.000 0.825 38 V CA 0.970 63.296 62.300 0.043 0.000 2.088 38 V CB -0.387 31.459 31.823 0.039 0.000 2.425 38 V HN 0.421 nan 8.190 nan 0.000 0.520 39 V N 3.078 123.012 119.914 0.035 0.000 2.404 39 V HA -0.430 3.690 4.120 0.000 0.000 0.247 39 V C 1.684 177.801 176.094 0.038 0.000 1.126 39 V CA 2.376 64.709 62.300 0.055 0.000 1.096 39 V CB -0.876 31.007 31.823 0.100 0.000 0.919 39 V HN 1.096 nan 8.190 nan 0.000 0.464 40 D N 1.415 121.809 120.400 -0.011 0.000 2.348 40 D HA -0.107 4.533 4.640 0.000 0.000 0.205 40 D C 0.495 176.588 176.300 -0.345 0.000 0.997 40 D CA 1.692 55.597 54.000 -0.157 0.000 1.071 40 D CB -0.839 39.909 40.800 -0.087 0.000 0.818 40 D HN 0.903 nan 8.370 nan 0.000 0.475 41 N N -3.643 114.869 118.700 -0.312 0.000 5.810 41 N HA -0.156 4.584 4.740 0.000 0.000 0.360 41 N C 0.279 175.734 175.510 -0.092 0.000 1.067 41 N CA 0.184 53.074 53.050 -0.267 0.000 0.966 41 N CB -0.863 37.500 38.487 -0.207 0.000 1.373 41 N HN 0.056 nan 8.380 nan 0.000 0.296 42 C N -0.163 119.120 119.300 -0.027 0.000 3.400 42 C HA 0.754 5.215 4.460 0.000 0.000 0.290 42 C C 1.606 176.601 174.990 0.008 0.000 1.318 42 C CA 3.198 62.206 59.018 -0.017 0.000 1.725 42 C CB -0.827 27.006 27.740 0.155 0.000 2.171 42 C HN 1.191 nan 8.230 nan 0.000 0.521 43 A N -0.454 122.412 122.820 0.077 0.000 3.566 43 A HA 0.135 4.456 4.320 0.000 0.000 0.160 43 A C 0.239 177.837 177.584 0.023 0.000 1.298 43 A CA 0.405 52.494 52.037 0.087 0.000 1.181 43 A CB -0.878 18.279 19.000 0.261 0.000 0.826 43 A HN 0.421 nan 8.150 nan 0.000 0.396 44 I N 2.039 122.605 120.570 -0.007 0.000 2.664 44 I HA 0.303 4.473 4.170 0.000 0.000 0.291 44 I C 1.121 177.209 176.117 -0.050 0.000 1.120 44 I CA 0.996 62.176 61.300 -0.200 0.000 1.503 44 I CB -0.869 36.731 38.000 -0.665 0.000 1.506 44 I HN 1.292 nan 8.210 nan 0.000 0.621 45 C N 0.950 120.257 119.300 0.012 0.000 6.072 45 C HA -0.055 4.405 4.460 0.000 0.000 0.224 45 C C 0.512 175.528 174.990 0.043 0.000 1.138 45 C CA -0.204 58.836 59.018 0.036 0.000 1.673 45 C CB -0.855 26.922 27.740 0.061 0.000 1.865 45 C HN 0.762 nan 8.230 nan 0.000 0.569 46 R N 2.926 123.458 120.500 0.053 0.000 2.145 46 R HA -0.120 4.220 4.340 0.000 0.000 0.271 46 R C -0.407 175.899 176.300 0.010 0.000 1.222 46 R CA 2.012 58.124 56.100 0.022 0.000 1.217 46 R CB -1.844 28.444 30.300 -0.020 0.000 3.284 46 R HN 1.508 nan 8.270 nan 0.000 0.427 47 N N 1.290 120.003 118.700 0.021 0.000 3.403 47 N HA -0.027 4.713 4.740 0.000 0.000 0.154 47 N C -0.993 174.599 175.510 0.136 0.000 1.072 47 N CA -0.454 52.610 53.050 0.023 0.000 2.513 47 N CB -0.259 38.269 38.487 0.070 0.000 1.437 47 N HN 0.800 nan 8.380 nan 0.000 0.744 48 H N 0.389 119.518 119.070 0.099 0.000 4.560 48 H HA -0.129 4.427 4.556 0.000 0.000 0.259 48 H C 0.015 175.403 175.328 0.100 0.000 0.556 48 H CA 0.843 56.935 56.048 0.073 0.000 0.698 48 H CB 0.133 29.936 29.762 0.068 0.000 1.001 48 H HN 0.326 nan 8.280 nan 0.000 0.304 49 I N 2.837 123.481 120.570 0.123 0.000 2.268 49 I HA 0.034 4.204 4.170 0.000 0.000 0.298 49 I C 0.951 177.153 176.117 0.142 0.000 1.185 49 I CA 0.336 61.595 61.300 -0.069 0.000 1.548 49 I CB -0.351 37.542 38.000 -0.178 0.000 1.492 49 I HN 0.174 nan 8.210 nan 0.000 0.711 50 M N 2.542 122.349 119.600 0.344 0.000 2.861 50 M HA 0.292 4.772 4.480 0.000 0.000 0.294 50 M C 0.578 177.042 176.300 0.274 0.000 1.185 50 M CA -0.408 55.038 55.300 0.245 0.000 0.809 50 M CB 1.379 34.097 32.600 0.197 0.000 1.722 50 M HN 0.283 nan 8.290 nan 0.000 0.496 51 D N 1.251 121.743 120.400 0.153 0.000 2.344 51 D HA 0.045 4.686 4.640 0.000 0.000 0.242 51 D C 1.073 177.408 176.300 0.057 0.000 1.159 51 D CA 0.265 54.331 54.000 0.111 0.000 0.859 51 D CB 0.409 41.260 40.800 0.084 0.000 0.925 51 D HN 0.158 nan 8.370 nan 0.000 0.510 52 L N 0.341 121.587 121.223 0.038 0.000 2.255 52 L HA 0.000 4.341 4.340 0.000 0.000 0.196 52 L C 1.875 178.626 176.870 -0.199 0.000 1.202 52 L CA 1.120 55.942 54.840 -0.029 0.000 0.819 52 L CB -0.569 41.514 42.059 0.039 0.000 1.006 52 L HN 0.457 nan 8.230 nan 0.000 0.480 53 C N -1.603 117.407 119.300 -0.483 0.000 4.301 53 C HA -0.279 4.181 4.460 0.000 0.000 0.284 53 C C 1.699 176.577 174.990 -0.186 0.000 1.517 53 C CA 0.176 58.787 59.018 -0.678 0.000 1.925 53 C CB -2.511 24.732 27.740 -0.830 0.000 1.531 53 C HN 0.747 nan 8.230 nan 0.000 0.756 54 I N -3.231 117.281 120.570 -0.098 0.000 4.837 54 I HA -0.375 3.796 4.170 0.000 0.000 0.039 54 I C 2.070 178.169 176.117 -0.030 0.000 0.633 54 I CA 1.907 63.185 61.300 -0.037 0.000 0.481 54 I CB -2.046 35.942 38.000 -0.021 0.000 0.491 54 I HN 0.485 nan 8.210 nan 0.000 0.152 55 E N 0.683 120.864 120.200 -0.031 0.000 2.114 55 E HA -0.230 4.120 4.350 0.000 0.000 0.199 55 E C 1.984 178.568 176.600 -0.027 0.000 1.008 55 E CA 2.305 58.684 56.400 -0.034 0.000 0.810 55 E CB -0.342 29.324 29.700 -0.056 0.000 0.739 55 E HN 0.716 nan 8.360 nan 0.000 0.456 56 C N 0.851 120.147 119.300 -0.006 0.000 2.466 56 C HA -0.073 4.388 4.460 0.000 0.000 0.278 56 C C 2.797 177.794 174.990 0.011 0.000 1.288 56 C CA 0.505 59.534 59.018 0.017 0.000 1.722 56 C CB -0.762 27.022 27.740 0.074 0.000 2.017 56 C HN 0.511 nan 8.230 nan 0.000 0.488 57 Q N 1.340 121.143 119.800 0.004 0.000 1.998 57 Q HA -0.281 4.059 4.340 0.000 0.000 0.209 57 Q C 2.325 178.329 176.000 0.007 0.000 1.002 57 Q CA 2.654 58.463 55.803 0.009 0.000 0.858 57 Q CB -0.380 28.363 28.738 0.008 0.000 0.932 57 Q HN 0.629 nan 8.270 nan 0.000 0.416 58 A N 1.619 124.439 122.820 0.000 0.000 1.835 58 A HA -0.140 4.180 4.320 0.000 0.000 0.215 58 A C 1.198 178.780 177.584 -0.003 0.000 1.199 58 A CA 1.474 53.510 52.037 -0.002 0.000 0.615 58 A CB -0.644 18.352 19.000 -0.006 0.000 0.838 58 A HN 0.542 nan 8.150 nan 0.000 0.444 59 N N 1.239 119.934 118.700 -0.009 0.000 3.103 59 N HA 0.088 4.829 4.740 0.000 0.000 0.305 59 N C -0.004 175.504 175.510 -0.003 0.000 1.232 59 N CA 0.200 53.243 53.050 -0.011 0.000 1.190 59 N CB 0.258 38.729 38.487 -0.025 0.000 1.461 59 N HN 0.686 nan 8.380 nan 0.000 0.538 60 Q N -0.243 119.560 119.800 0.005 0.000 2.166 60 Q HA 0.504 4.844 4.340 0.000 0.000 0.226 60 Q C 0.281 176.289 176.000 0.012 0.000 0.989 60 Q CA -0.323 55.488 55.803 0.013 0.000 0.966 60 Q CB 0.909 29.657 28.738 0.016 0.000 1.173 60 Q HN 0.430 nan 8.270 nan 0.000 0.509 61 A N 0.007 122.837 122.820 0.018 0.000 2.979 61 A HA -0.188 4.132 4.320 0.000 0.000 0.260 61 A C -0.084 177.509 177.584 0.015 0.000 1.282 61 A CA 1.138 53.184 52.037 0.016 0.000 0.971 61 A CB -2.560 16.447 19.000 0.011 0.000 1.124 61 A HN 0.763 nan 8.150 nan 0.000 0.826 62 S N -1.854 113.855 115.700 0.016 0.000 2.537 62 S HA 0.819 5.289 4.470 0.000 0.000 0.301 62 S C 1.252 175.866 174.600 0.024 0.000 1.092 62 S CA 0.269 58.477 58.200 0.013 0.000 1.048 62 S CB 1.929 65.130 63.200 0.002 0.000 1.053 62 S HN 1.842 nan 8.310 nan 0.000 0.501 63 A N 1.983 124.816 122.820 0.023 0.000 1.927 63 A HA -0.124 4.196 4.320 0.000 0.000 0.220 63 A C 2.238 179.855 177.584 0.054 0.000 1.185 63 A CA 2.532 54.589 52.037 0.035 0.000 0.639 63 A CB -1.815 17.201 19.000 0.027 0.000 0.820 63 A HN 1.018 nan 8.150 nan 0.000 0.451 64 T N -0.424 114.152 114.554 0.037 0.000 2.897 64 T HA -0.152 4.198 4.350 0.000 0.000 0.271 64 T C 2.036 176.805 174.700 0.116 0.000 1.084 64 T CA 2.448 64.573 62.100 0.041 0.000 1.123 64 T CB -0.483 68.352 68.868 -0.055 0.000 0.865 64 T HN 0.807 nan 8.240 nan 0.000 0.496 65 S N 0.206 115.961 115.700 0.092 0.000 2.387 65 S HA 0.127 4.597 4.470 0.000 0.000 0.221 65 S C 1.170 175.846 174.600 0.126 0.000 1.041 65 S CA 0.075 58.346 58.200 0.117 0.000 0.959 65 S CB -0.367 62.873 63.200 0.065 0.000 0.843 65 S HN 0.624 nan 8.310 nan 0.000 0.488 66 E N 1.704 121.959 120.200 0.091 0.000 2.323 66 E HA 0.158 4.508 4.350 0.000 0.000 0.313 66 E C 0.301 176.959 176.600 0.096 0.000 1.236 66 E CA 0.077 56.524 56.400 0.079 0.000 1.333 66 E CB -0.144 29.589 29.700 0.055 0.000 1.138 66 E HN 0.726 nan 8.360 nan 0.000 0.492 67 E N 0.191 120.468 120.200 0.128 0.000 1.947 67 E HA -0.037 4.313 4.350 0.000 0.000 0.185 67 E C -0.391 176.288 176.600 0.132 0.000 0.897 67 E CA -0.141 56.344 56.400 0.141 0.000 1.263 67 E CB -0.170 29.648 29.700 0.196 0.000 3.058 67 E HN 0.281 nan 8.360 nan 0.000 0.782 68 C N 3.249 122.626 119.300 0.128 0.000 2.638 68 C HA 0.244 4.704 4.460 0.000 0.000 0.400 68 C C 0.850 175.899 174.990 0.099 0.000 1.421 68 C CA 1.061 60.103 59.018 0.040 0.000 1.492 68 C CB -1.590 26.218 27.740 0.112 0.000 2.372 68 C HN 0.405 nan 8.230 nan 0.000 0.618 69 T N 1.909 116.530 114.554 0.111 0.000 2.864 69 T HA 0.678 5.028 4.350 0.000 0.000 0.289 69 T C -0.255 174.562 174.700 0.194 0.000 1.082 69 T CA -0.620 61.576 62.100 0.161 0.000 1.009 69 T CB 1.153 70.115 68.868 0.157 0.000 1.234 69 T HN 0.873 nan 8.240 nan 0.000 0.526 70 V N -0.788 119.211 119.914 0.142 0.000 2.607 70 V HA 0.854 4.974 4.120 0.000 0.000 0.289 70 V C 0.086 176.234 176.094 0.091 0.000 1.053 70 V CA -0.723 61.609 62.300 0.053 0.000 0.996 70 V CB 0.247 32.056 31.823 -0.023 0.000 0.995 70 V HN 1.380 nan 8.190 nan 0.000 0.476 71 A N 4.948 127.821 122.820 0.087 0.000 2.285 71 A HA 0.656 4.976 4.320 0.000 0.000 0.310 71 A C -0.940 176.649 177.584 0.008 0.000 1.266 71 A CA -0.561 51.566 52.037 0.149 0.000 0.832 71 A CB 0.244 19.638 19.000 0.657 0.000 1.163 71 A HN 0.942 nan 8.150 nan 0.000 0.499 72 W N 2.603 123.839 121.300 -0.107 0.000 2.287 72 W HA 0.471 5.131 4.660 0.000 0.000 0.313 72 W C 1.214 177.549 176.519 -0.305 0.000 1.267 72 W CA 1.250 58.496 57.345 -0.164 0.000 1.201 72 W CB 1.346 30.678 29.460 -0.215 0.000 1.196 72 W HN 0.951 nan 8.180 nan 0.000 0.536 73 G N 0.945 109.651 108.800 -0.157 0.000 2.622 73 G HA2 0.149 4.109 3.960 0.000 0.000 0.156 73 G HA3 0.149 4.109 3.960 0.000 0.000 0.156 73 G C 0.451 175.142 174.900 -0.349 0.000 1.775 73 G CA 2.368 47.175 45.100 -0.489 0.000 0.928 73 G HN 0.814 nan 8.290 nan 0.000 0.384 74 V N -4.194 115.642 119.914 -0.129 0.000 3.415 74 V HA 0.002 4.122 4.120 0.000 0.000 0.255 74 V C 1.744 177.857 176.094 0.032 0.000 1.799 74 V CA 0.361 62.620 62.300 -0.067 0.000 1.041 74 V CB -0.913 30.855 31.823 -0.091 0.000 0.945 74 V HN 0.766 nan 8.190 nan 0.000 0.347 75 C N 0.263 119.620 119.300 0.095 0.000 2.673 75 C HA 0.462 4.922 4.460 0.000 0.000 0.264 75 C C 1.270 176.331 174.990 0.118 0.000 1.304 75 C CA 0.294 59.418 59.018 0.177 0.000 1.727 75 C CB -1.177 26.743 27.740 0.301 0.000 1.932 75 C HN 0.746 nan 8.230 nan 0.000 0.563 76 N N 0.116 118.833 118.700 0.028 0.000 2.862 76 N HA -0.158 4.582 4.740 0.000 0.000 0.248 76 N C 0.084 175.586 175.510 -0.014 0.000 1.116 76 N CA 0.697 53.734 53.050 -0.023 0.000 0.727 76 N CB -1.979 36.206 38.487 -0.504 0.000 1.083 76 N HN 0.790 nan 8.380 nan 0.000 0.555 77 H N -0.354 118.742 119.070 0.044 0.000 2.506 77 H HA 0.576 5.133 4.556 0.000 0.000 0.289 77 H C 1.065 175.831 175.328 -0.938 0.000 1.009 77 H CA 0.633 56.511 56.048 -0.282 0.000 1.303 77 H CB 0.403 30.042 29.762 -0.205 0.000 1.453 77 H HN 0.457 nan 8.280 nan 0.000 0.526 78 A N 0.408 122.734 122.820 -0.822 0.000 2.121 78 A HA -0.195 4.126 4.320 0.000 0.000 0.507 78 A C -0.799 176.018 177.584 -1.278 0.000 1.138 78 A CA 0.910 52.320 52.037 -1.045 0.000 1.392 78 A CB -1.261 16.600 19.000 -1.898 0.000 2.469 78 A HN 0.350 nan 8.150 nan 0.000 0.423 79 F N -0.240 119.592 119.950 -0.195 0.000 2.675 79 F HA 0.637 5.164 4.527 0.000 0.000 0.324 79 F C 0.685 176.426 175.800 -0.098 0.000 1.106 79 F CA -0.627 57.261 58.000 -0.187 0.000 0.970 79 F CB 0.782 39.675 39.000 -0.177 0.000 1.385 79 F HN 0.744 nan 8.300 nan 0.000 0.489 80 H N 0.325 119.512 119.070 0.194 0.000 2.895 80 H HA 0.007 4.563 4.556 0.000 0.000 0.371 80 H C 0.931 176.450 175.328 0.318 0.000 1.219 80 H CA 0.759 56.913 56.048 0.175 0.000 1.431 80 H CB 0.518 30.359 29.762 0.133 0.000 1.414 80 H HN 0.637 nan 8.280 nan 0.000 0.617 81 F N 0.859 120.942 119.950 0.221 0.000 2.026 81 F HA -0.300 4.227 4.527 0.000 0.000 0.296 81 F C 2.057 178.063 175.800 0.344 0.000 1.133 81 F CA 1.495 59.677 58.000 0.303 0.000 1.188 81 F CB -0.153 38.949 39.000 0.169 0.000 0.968 81 F HN 0.661 nan 8.300 nan 0.000 0.476 82 H N -0.944 118.273 119.070 0.245 0.000 2.321 82 H HA -0.278 4.278 4.556 0.000 0.000 0.295 82 H C 2.193 177.559 175.328 0.063 0.000 1.102 82 H CA 1.538 57.600 56.048 0.023 0.000 1.266 82 H CB -0.717 29.061 29.762 0.027 0.000 1.363 82 H HN 0.338 nan 8.280 nan 0.000 0.492 83 C N 0.513 119.973 119.300 0.266 0.000 2.399 83 C HA -0.110 4.351 4.460 0.000 0.000 0.296 83 C C 2.311 177.288 174.990 -0.022 0.000 1.415 83 C CA 0.386 59.481 59.018 0.127 0.000 1.798 83 C CB -0.937 26.916 27.740 0.188 0.000 1.802 83 C HN 0.552 nan 8.230 nan 0.000 0.549 84 I N -0.926 119.675 120.570 0.051 0.000 3.812 84 I HA 0.025 4.195 4.170 0.000 0.000 0.292 84 I C 2.342 178.515 176.117 0.094 0.000 1.206 84 I CA 0.857 62.100 61.300 -0.096 0.000 1.370 84 I CB -1.022 36.912 38.000 -0.110 0.000 1.328 84 I HN 0.076 nan 8.210 nan 0.000 0.453 85 S N 1.179 116.976 115.700 0.161 0.000 2.402 85 S HA -0.169 4.301 4.470 0.000 0.000 0.233 85 S C 1.951 176.594 174.600 0.072 0.000 1.030 85 S CA 1.494 59.753 58.200 0.098 0.000 1.003 85 S CB -0.083 63.002 63.200 -0.192 0.000 0.813 85 S HN 0.404 nan 8.310 nan 0.000 0.477 86 R N -1.580 118.964 120.500 0.073 0.000 2.128 86 R HA 0.080 4.420 4.340 0.000 0.000 0.211 86 R C 1.926 178.297 176.300 0.118 0.000 1.067 86 R CA 0.492 56.625 56.100 0.056 0.000 1.010 86 R CB -0.309 30.008 30.300 0.028 0.000 0.922 86 R HN 0.368 nan 8.270 nan 0.000 0.457 87 W N 1.970 123.183 121.300 -0.146 0.000 2.364 87 W HA -0.091 4.569 4.660 0.000 0.000 0.281 87 W C 1.563 177.979 176.519 -0.173 0.000 1.219 87 W CA 1.344 58.573 57.345 -0.193 0.000 1.220 87 W CB 0.002 29.277 29.460 -0.308 0.000 1.127 87 W HN -0.006 nan 8.180 nan 0.000 0.556 88 L N -0.005 121.275 121.223 0.095 0.000 2.141 88 L HA -0.186 4.154 4.340 0.000 0.000 0.209 88 L C 2.131 178.989 176.870 -0.020 0.000 1.094 88 L CA 1.237 56.105 54.840 0.046 0.000 0.763 88 L CB -0.969 41.172 42.059 0.136 0.000 0.908 88 L HN -0.094 nan 8.230 nan 0.000 0.437 89 K N -0.384 120.003 120.400 -0.022 0.000 2.362 89 K HA -0.173 4.147 4.320 0.000 0.000 0.202 89 K C 1.908 178.450 176.600 -0.096 0.000 1.045 89 K CA 1.702 57.966 56.287 -0.038 0.000 0.936 89 K CB -0.304 32.172 32.500 -0.039 0.000 0.747 89 K HN 0.524 nan 8.250 nan 0.000 0.467 90 T N -1.211 113.235 114.554 -0.181 0.000 3.571 90 T HA 0.109 4.459 4.350 0.000 0.000 0.217 90 T C 0.474 175.003 174.700 -0.285 0.000 0.925 90 T CA -0.416 61.531 62.100 -0.255 0.000 1.376 90 T CB 0.291 68.932 68.868 -0.379 0.000 1.375 90 T HN -0.077 nan 8.240 nan 0.000 0.404 91 R N 0.939 121.150 120.500 -0.482 0.000 2.598 91 R HA 0.512 4.852 4.340 0.000 0.000 0.279 91 R C 0.608 176.784 176.300 -0.207 0.000 0.984 91 R CA -0.476 55.371 56.100 -0.422 0.000 0.999 91 R CB 1.546 31.429 30.300 -0.695 0.000 1.114 91 R HN 0.423 nan 8.270 nan 0.000 0.493 92 Q N 0.396 120.177 119.800 -0.032 0.000 2.396 92 Q HA 0.034 4.374 4.340 0.000 0.000 0.220 92 Q C 0.783 176.894 176.000 0.185 0.000 0.900 92 Q CA 0.130 55.993 55.803 0.100 0.000 0.925 92 Q CB 0.081 28.877 28.738 0.096 0.000 1.065 92 Q HN 0.548 nan 8.270 nan 0.000 0.535 93 V N -1.043 118.972 119.914 0.169 0.000 3.524 93 V HA -0.075 4.045 4.120 0.000 0.000 0.303 93 V C 0.480 176.695 176.094 0.201 0.000 1.130 93 V CA -1.147 61.265 62.300 0.186 0.000 1.225 93 V CB 0.453 32.362 31.823 0.144 0.000 1.056 93 V HN 0.339 nan 8.190 nan 0.000 0.495 94 C N 5.425 124.789 119.300 0.107 0.000 2.303 94 C HA 0.497 4.957 4.460 0.000 0.000 0.341 94 C C -0.940 173.904 174.990 -0.244 0.000 1.244 94 C CA -1.516 57.461 59.018 -0.069 0.000 1.765 94 C CB 0.161 28.012 27.740 0.185 0.000 2.379 94 C HN 0.948 nan 8.230 nan 0.000 0.530 95 P HA -0.016 nan 4.420 nan 0.000 0.311 95 P C 0.325 177.354 177.300 -0.451 0.000 1.543 95 P CA 1.093 63.741 63.100 -0.754 0.000 0.766 95 P CB -0.233 30.394 31.700 -1.788 0.000 1.711 96 L N -0.749 120.291 121.223 -0.305 0.000 4.413 96 L HA 0.078 4.418 4.340 0.000 0.000 0.460 96 L C -0.458 176.197 176.870 -0.359 0.000 0.873 96 L CA 0.470 55.081 54.840 -0.381 0.000 1.906 96 L CB 0.369 42.075 42.059 -0.589 0.000 2.273 96 L HN -0.052 nan 8.230 nan 0.000 0.603 97 D N -1.523 118.789 120.400 -0.148 0.000 2.760 97 D HA 0.170 4.810 4.640 0.000 0.000 0.314 97 D C 0.644 176.973 176.300 0.049 0.000 1.464 97 D CA 0.288 54.293 54.000 0.010 0.000 0.797 97 D CB -0.005 40.948 40.800 0.255 0.000 1.149 97 D HN 0.372 nan 8.370 nan 0.000 0.455 98 N N 0.120 118.831 118.700 0.018 0.000 3.662 98 N HA -0.387 4.353 4.740 0.000 0.000 0.214 98 N C -0.047 175.511 175.510 0.081 0.000 0.173 98 N CA 1.721 54.797 53.050 0.044 0.000 3.089 98 N CB -0.726 37.782 38.487 0.036 0.000 1.212 98 N HN 0.163 nan 8.380 nan 0.000 0.333 99 R N 2.422 122.981 120.500 0.098 0.000 2.862 99 R HA -0.052 4.288 4.340 0.000 0.000 0.267 99 R C 0.280 176.676 176.300 0.159 0.000 0.995 99 R CA 0.886 57.057 56.100 0.120 0.000 1.140 99 R CB 0.178 30.553 30.300 0.125 0.000 1.031 99 R HN 0.370 nan 8.270 nan 0.000 0.459 100 E N 2.298 122.595 120.200 0.162 0.000 2.428 100 E HA -0.148 4.202 4.350 0.000 0.000 0.257 100 E C -0.160 176.632 176.600 0.320 0.000 1.197 100 E CA -0.105 56.420 56.400 0.209 0.000 0.974 100 E CB 0.325 30.127 29.700 0.170 0.000 0.976 100 E HN 0.569 nan 8.360 nan 0.000 0.463 101 W N 0.032 121.350 121.300 0.030 0.000 1.777 101 W HA 0.001 4.661 4.660 0.000 0.000 0.376 101 W C 0.906 177.420 176.519 -0.008 0.000 1.628 101 W CA -0.225 57.099 57.345 -0.036 0.000 1.760 101 W CB 0.718 30.095 29.460 -0.137 0.000 1.367 101 W HN 0.584 nan 8.180 nan 0.000 0.722 102 E N -0.178 119.790 120.200 -0.387 0.000 2.090 102 E HA 0.031 4.381 4.350 0.000 0.000 0.208 102 E C -0.348 176.061 176.600 -0.319 0.000 1.032 102 E CA -0.032 56.214 56.400 -0.257 0.000 1.430 102 E CB 0.591 30.197 29.700 -0.156 0.000 3.680 102 E HN 0.526 nan 8.360 nan 0.000 1.007 103 F N 1.113 120.514 119.950 -0.914 0.000 2.183 103 F HA -0.336 4.192 4.527 0.000 0.000 0.318 103 F C -0.156 175.387 175.800 -0.427 0.000 0.210 103 F CA 1.640 59.234 58.000 -0.676 0.000 0.912 103 F CB -0.343 38.468 39.000 -0.315 0.000 4.135 103 F HN 0.123 nan 8.300 nan 0.000 0.137 104 Q N 1.134 120.865 119.800 -0.115 0.000 3.562 104 Q HA 0.302 4.642 4.340 0.000 0.000 0.125 104 Q C -0.933 174.934 176.000 -0.221 0.000 0.969 104 Q CA -0.360 55.345 55.803 -0.163 0.000 1.269 104 Q CB 0.487 29.158 28.738 -0.113 0.000 1.519 104 Q HN 1.001 nan 8.270 nan 0.000 0.593 105 K N 1.050 121.299 120.400 -0.252 0.000 6.815 105 K HA -0.163 4.157 4.320 0.000 0.000 0.578 105 K C -1.891 174.484 176.600 -0.375 0.000 2.576 105 K CA 0.943 57.114 56.287 -0.193 0.000 2.027 105 K CB -0.270 32.147 32.500 -0.138 0.000 2.390 105 K HN 0.643 nan 8.250 nan 0.000 0.192 106 Y N 0.000 120.287 120.300 -0.022 0.000 2.660 106 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 106 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 106 Y CB 0.000 38.358 38.460 -0.171 0.000 1.050 106 Y HN 0.000 nan 8.280 nan 0.000 0.758