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 3lpe_1_G DATA FIRST_RESID -1 DATA SEQUENCE AHMIFAVRTM VGQEKNIAGL MASRAEKEQL DVYSILASES LKGYVLVEAE DATA SEQUENCE TKGDVEELIK GMPRVRGIVP GTIAIEEIEP LLTP 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 -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.607 177.584 0.039 0.000 1.274 -1 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 -1 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 0 H N -1.526 117.564 119.070 0.033 0.000 4.628 0 H HA 0.469 5.024 4.556 -0.001 0.000 0.104 0 H C 0.217 175.533 175.328 -0.019 0.000 1.244 0 H CA -0.099 55.954 56.048 0.007 0.000 0.821 0 H CB -0.215 29.553 29.762 0.011 0.000 1.330 0 H HN 0.559 nan 8.280 nan 0.000 0.172 1 M N 1.945 121.588 119.600 0.071 0.000 2.219 1 M HA 0.349 4.828 4.480 -0.000 0.000 0.353 1 M C -0.677 175.522 176.300 -0.167 0.000 1.304 1 M CA 0.552 55.824 55.300 -0.047 0.000 1.115 1 M CB 0.798 33.457 32.600 0.099 0.000 1.664 1 M HN 0.245 nan 8.290 nan 0.000 0.459 2 I N 3.071 123.424 120.570 -0.362 0.000 2.582 2 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 2 I C -1.171 174.654 176.117 -0.487 0.000 1.066 2 I CA -0.489 60.657 61.300 -0.256 0.000 1.053 2 I CB 1.854 39.781 38.000 -0.122 0.000 1.241 2 I HN 0.481 nan 8.210 nan 0.000 0.421 3 F N 3.416 123.377 119.950 0.020 0.000 2.563 3 F HA 0.716 5.243 4.527 -0.000 0.000 0.316 3 F C 0.321 176.139 175.800 0.030 0.000 1.076 3 F CA -0.810 57.204 58.000 0.022 0.000 0.921 3 F CB 1.954 40.967 39.000 0.021 0.000 1.209 3 F HN 0.384 nan 8.300 nan 0.000 0.462 4 A N 2.325 125.279 122.820 0.223 0.000 2.276 4 A HA 0.680 5.000 4.320 -0.000 0.000 0.300 4 A C -0.948 176.778 177.584 0.237 0.000 1.235 4 A CA -0.524 51.624 52.037 0.186 0.000 0.867 4 A CB 0.352 19.401 19.000 0.082 0.000 1.137 4 A HN 0.546 nan 8.150 nan 0.000 0.527 5 V N 3.976 124.020 119.914 0.217 0.000 2.398 5 V HA 0.352 4.472 4.120 -0.000 0.000 0.286 5 V C 0.636 176.816 176.094 0.144 0.000 1.026 5 V CA -0.598 61.792 62.300 0.151 0.000 0.868 5 V CB 1.301 33.172 31.823 0.080 0.000 0.982 5 V HN 0.971 nan 8.190 nan 0.000 0.443 6 R N 3.223 123.766 120.500 0.071 0.000 2.340 6 R HA 0.542 4.882 4.340 -0.000 0.000 0.300 6 R C 0.131 176.304 176.300 -0.210 0.000 1.069 6 R CA 0.017 55.984 56.100 -0.220 0.000 0.984 6 R CB 1.058 31.253 30.300 -0.175 0.000 1.003 6 R HN 0.940 nan 8.270 nan 0.000 0.459 7 T N 0.744 115.117 114.554 -0.301 0.000 2.858 7 T HA 0.398 4.748 4.350 -0.000 0.000 0.285 7 T C 0.329 174.921 174.700 -0.180 0.000 1.052 7 T CA -1.003 60.994 62.100 -0.172 0.000 1.009 7 T CB 1.041 69.845 68.868 -0.107 0.000 1.241 7 T HN 0.471 nan 8.240 nan 0.000 0.542 8 M N 1.786 121.320 119.600 -0.110 0.000 2.245 8 M HA 0.258 4.738 4.480 -0.000 0.000 0.344 8 M C -0.067 176.183 176.300 -0.083 0.000 1.170 8 M CA -0.558 54.689 55.300 -0.089 0.000 1.135 8 M CB 0.805 33.371 32.600 -0.057 0.000 1.574 8 M HN 0.421 nan 8.290 nan 0.000 0.452 9 V N 3.143 123.013 119.914 -0.073 0.000 2.599 9 V HA 0.191 4.311 4.120 -0.000 0.000 0.300 9 V C 1.178 177.254 176.094 -0.030 0.000 1.034 9 V CA 1.635 63.905 62.300 -0.050 0.000 1.115 9 V CB 0.346 32.149 31.823 -0.033 0.000 0.934 9 V HN 1.197 nan 8.190 nan 0.000 0.485 10 G N 3.840 112.628 108.800 -0.020 0.000 2.241 10 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 10 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 10 G C 0.572 175.464 174.900 -0.013 0.000 0.998 10 G CA 0.201 45.294 45.100 -0.012 0.000 0.621 10 G HN 0.582 nan 8.290 nan 0.000 0.519 11 Q N 0.226 120.014 119.800 -0.022 0.000 2.220 11 Q HA 0.282 4.621 4.340 -0.000 0.000 0.205 11 Q C 1.767 177.757 176.000 -0.016 0.000 0.865 11 Q CA 0.693 56.485 55.803 -0.020 0.000 0.960 11 Q CB 0.493 29.215 28.738 -0.027 0.000 1.097 11 Q HN 0.704 nan 8.270 nan 0.000 0.493 12 E N 1.215 121.409 120.200 -0.011 0.000 2.017 12 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 12 E C 1.660 178.264 176.600 0.006 0.000 0.997 12 E CA 1.274 57.673 56.400 -0.001 0.000 0.804 12 E CB 0.049 29.757 29.700 0.013 0.000 0.757 12 E HN 0.190 nan 8.360 nan 0.000 0.448 13 K N 0.380 120.784 120.400 0.007 0.000 2.057 13 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 13 K C 1.919 178.522 176.600 0.004 0.000 1.049 13 K CA 1.145 57.437 56.287 0.008 0.000 0.931 13 K CB -0.116 32.389 32.500 0.008 0.000 0.714 13 K HN 0.030 nan 8.250 nan 0.000 0.440 14 N N 1.186 119.886 118.700 0.000 0.000 2.061 14 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 14 N C 1.810 177.319 175.510 -0.003 0.000 1.030 14 N CA 1.300 54.349 53.050 -0.002 0.000 0.856 14 N CB -0.264 38.220 38.487 -0.006 0.000 1.023 14 N HN 0.148 nan 8.380 nan 0.000 0.424 15 I N 0.875 121.443 120.570 -0.005 0.000 2.315 15 I HA -0.198 3.971 4.170 -0.000 0.000 0.248 15 I C 2.198 178.316 176.117 0.001 0.000 1.117 15 I CA 0.808 62.105 61.300 -0.005 0.000 1.404 15 I CB -0.206 37.787 38.000 -0.010 0.000 1.071 15 I HN 0.070 nan 8.210 nan 0.000 0.419 16 A N 0.729 123.553 122.820 0.007 0.000 1.940 16 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 16 A C 2.418 180.007 177.584 0.008 0.000 1.176 16 A CA 2.014 54.058 52.037 0.012 0.000 0.631 16 A CB -1.416 17.593 19.000 0.016 0.000 0.814 16 A HN 0.466 nan 8.150 nan 0.000 0.446 17 G N -0.263 108.541 108.800 0.006 0.000 2.404 17 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.215 17 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.215 17 G C 1.545 176.446 174.900 0.002 0.000 1.174 17 G CA 0.929 46.032 45.100 0.004 0.000 0.780 17 G HN 0.431 nan 8.290 nan 0.000 0.537 18 L N -0.217 121.005 121.223 -0.001 0.000 2.042 18 L HA -0.095 4.244 4.340 -0.000 0.000 0.210 18 L C 3.078 179.946 176.870 -0.004 0.000 1.076 18 L CA 1.089 55.928 54.840 -0.003 0.000 0.749 18 L CB -0.382 41.673 42.059 -0.006 0.000 0.893 18 L HN 0.231 nan 8.230 nan 0.000 0.432 19 M N -0.610 118.988 119.600 -0.002 0.000 2.117 19 M HA -0.206 4.274 4.480 -0.000 0.000 0.262 19 M C 2.529 178.827 176.300 -0.003 0.000 1.065 19 M CA 1.986 57.284 55.300 -0.004 0.000 1.114 19 M CB -0.451 32.150 32.600 0.000 0.000 1.361 19 M HN 0.336 nan 8.290 nan 0.000 0.408 20 A N -0.476 122.345 122.820 0.002 0.000 1.902 20 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 20 A C 2.248 179.834 177.584 0.003 0.000 1.181 20 A CA 2.117 54.157 52.037 0.005 0.000 0.623 20 A CB -0.813 18.192 19.000 0.010 0.000 0.818 20 A HN 0.453 nan 8.150 nan 0.000 0.443 21 S N -0.734 114.967 115.700 0.001 0.000 2.359 21 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 21 S C 2.096 176.694 174.600 -0.002 0.000 1.035 21 S CA 1.571 59.771 58.200 0.000 0.000 1.018 21 S CB -0.345 62.854 63.200 -0.000 0.000 0.876 21 S HN 0.675 nan 8.310 nan 0.000 0.448 22 R N 1.202 121.699 120.500 -0.006 0.000 2.092 22 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 22 R C 2.336 178.629 176.300 -0.011 0.000 1.119 22 R CA 1.157 57.251 56.100 -0.009 0.000 0.970 22 R CB -0.450 29.843 30.300 -0.012 0.000 0.864 22 R HN 0.373 nan 8.270 nan 0.000 0.440 23 A N 1.039 123.851 122.820 -0.013 0.000 1.877 23 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 23 A C 1.912 179.491 177.584 -0.009 0.000 1.186 23 A CA 1.670 53.697 52.037 -0.018 0.000 0.620 23 A CB -0.442 18.545 19.000 -0.021 0.000 0.822 23 A HN 0.501 nan 8.150 nan 0.000 0.443 24 E N -0.477 119.723 120.200 -0.001 0.000 2.047 24 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 24 E C 2.133 178.735 176.600 0.003 0.000 0.987 24 E CA 1.365 57.769 56.400 0.006 0.000 0.799 24 E CB -0.149 29.556 29.700 0.009 0.000 0.752 24 E HN 0.413 nan 8.360 nan 0.000 0.449 25 K N 0.891 121.291 120.400 0.000 0.000 2.063 25 K HA -0.114 4.205 4.320 -0.000 0.000 0.208 25 K C 1.783 178.382 176.600 -0.002 0.000 1.048 25 K CA 1.075 57.361 56.287 -0.001 0.000 0.928 25 K CB 0.066 32.564 32.500 -0.002 0.000 0.713 25 K HN -0.003 nan 8.250 nan 0.000 0.442 26 E N 0.529 120.726 120.200 -0.006 0.000 2.489 26 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 26 E C -0.484 176.112 176.600 -0.007 0.000 1.057 26 E CA 0.088 56.483 56.400 -0.008 0.000 0.866 26 E CB 0.232 29.924 29.700 -0.013 0.000 0.916 26 E HN 0.284 nan 8.360 nan 0.000 0.500 27 Q N 0.346 120.144 119.800 -0.003 0.000 2.451 27 Q HA -0.191 4.148 4.340 -0.000 0.000 0.305 27 Q C -0.484 175.512 176.000 -0.006 0.000 1.345 27 Q CA 0.262 56.066 55.803 0.002 0.000 0.854 27 Q CB -1.902 26.840 28.738 0.007 0.000 1.162 27 Q HN 0.283 nan 8.270 nan 0.000 0.440 28 L N 0.098 121.307 121.223 -0.022 0.000 2.418 28 L HA 0.221 4.560 4.340 -0.000 0.000 0.265 28 L C 0.882 177.704 176.870 -0.079 0.000 1.143 28 L CA -0.570 54.242 54.840 -0.047 0.000 0.809 28 L CB 0.548 42.572 42.059 -0.059 0.000 1.124 28 L HN 0.036 nan 8.230 nan 0.000 0.456 29 D N 2.255 122.582 120.400 -0.121 0.000 2.767 29 D HA 0.139 4.779 4.640 -0.000 0.000 0.231 29 D C -0.483 175.441 176.300 -0.628 0.000 1.105 29 D CA 0.272 54.115 54.000 -0.261 0.000 1.024 29 D CB 0.209 40.921 40.800 -0.146 0.000 1.123 29 D HN 0.026 nan 8.370 nan 0.000 0.470 30 V N 1.832 121.479 119.914 -0.445 0.000 2.398 30 V HA 0.125 4.245 4.120 -0.000 0.000 0.286 30 V C 0.223 176.148 176.094 -0.282 0.000 1.026 30 V CA -0.585 61.474 62.300 -0.402 0.000 0.868 30 V CB 1.372 33.102 31.823 -0.154 0.000 0.982 30 V HN 0.224 nan 8.190 nan 0.000 0.443 31 Y N 1.870 122.171 120.300 0.003 0.000 2.558 31 Y HA 0.307 4.856 4.550 -0.000 0.000 0.273 31 Y C 1.269 177.167 175.900 -0.003 0.000 1.100 31 Y CA 0.133 58.228 58.100 -0.007 0.000 1.276 31 Y CB 0.339 38.784 38.460 -0.025 0.000 1.196 31 Y HN 0.703 nan 8.280 nan 0.000 0.527 32 S N -0.613 115.166 115.700 0.132 0.000 2.588 32 S HA 0.745 5.215 4.470 -0.000 0.000 0.269 32 S C -1.309 173.322 174.600 0.051 0.000 1.157 32 S CA -0.832 57.416 58.200 0.079 0.000 0.824 32 S CB 1.609 64.853 63.200 0.074 0.000 1.126 32 S HN 0.029 nan 8.310 nan 0.000 0.464 33 I N 1.410 122.004 120.570 0.041 0.000 2.569 33 I HA 0.566 4.736 4.170 -0.000 0.000 0.290 33 I C -1.624 174.514 176.117 0.035 0.000 1.088 33 I CA -0.727 60.595 61.300 0.037 0.000 1.047 33 I CB 2.023 40.041 38.000 0.029 0.000 1.237 33 I HN 0.686 nan 8.210 nan 0.000 0.421 34 L N 6.313 127.559 121.223 0.039 0.000 2.376 34 L HA 0.891 5.231 4.340 -0.000 0.000 0.275 34 L C -0.832 176.063 176.870 0.041 0.000 0.987 34 L CA -0.137 54.724 54.840 0.035 0.000 0.828 34 L CB 1.698 43.776 42.059 0.032 0.000 1.249 34 L HN 0.681 nan 8.230 nan 0.000 0.409 35 A N 3.547 126.389 122.820 0.036 0.000 2.360 35 A HA 0.669 4.988 4.320 -0.000 0.000 0.309 35 A C -0.513 177.092 177.584 0.035 0.000 1.311 35 A CA -0.356 51.705 52.037 0.040 0.000 0.805 35 A CB 0.891 19.910 19.000 0.032 0.000 1.144 35 A HN 0.686 nan 8.150 nan 0.000 0.486 36 S N 1.289 117.013 115.700 0.041 0.000 2.508 36 S HA 0.286 4.756 4.470 -0.000 0.000 0.284 36 S C 0.771 175.392 174.600 0.035 0.000 1.192 36 S CA -0.452 57.768 58.200 0.033 0.000 1.070 36 S CB 0.679 63.896 63.200 0.029 0.000 1.004 36 S HN 0.601 nan 8.310 nan 0.000 0.493 37 E N 2.398 122.614 120.200 0.027 0.000 2.265 37 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 37 E C 1.687 178.304 176.600 0.029 0.000 0.996 37 E CA 1.087 57.502 56.400 0.026 0.000 0.832 37 E CB -0.216 29.495 29.700 0.018 0.000 0.756 37 E HN 0.721 nan 8.360 nan 0.000 0.491 38 S N -0.111 115.605 115.700 0.028 0.000 2.605 38 S HA 0.087 4.557 4.470 -0.000 0.000 0.217 38 S C 0.608 175.229 174.600 0.036 0.000 0.958 38 S CA -0.367 57.848 58.200 0.026 0.000 0.919 38 S CB 0.086 63.296 63.200 0.017 0.000 0.780 38 S HN 0.056 nan 8.310 nan 0.000 0.507 39 L N 2.132 123.388 121.223 0.055 0.000 2.502 39 L HA 0.521 4.861 4.340 -0.000 0.000 0.249 39 L C -0.963 175.992 176.870 0.141 0.000 1.446 39 L CA -0.423 54.471 54.840 0.090 0.000 0.887 39 L CB 0.668 42.773 42.059 0.076 0.000 1.126 39 L HN 0.026 nan 8.230 nan 0.000 0.509 40 K N 1.496 121.971 120.400 0.125 0.000 2.326 40 K HA 0.632 4.952 4.320 -0.000 0.000 0.275 40 K C 1.129 177.802 176.600 0.122 0.000 1.018 40 K CA 0.241 56.587 56.287 0.097 0.000 0.962 40 K CB 0.509 33.044 32.500 0.057 0.000 0.953 40 K HN 0.590 nan 8.250 nan 0.000 0.475 41 G N 1.131 109.923 108.800 -0.013 0.000 2.159 41 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.256 41 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.256 41 G C -0.795 173.753 174.900 -0.587 0.000 0.977 41 G CA -0.038 44.910 45.100 -0.253 0.000 0.652 41 G HN 0.526 nan 8.290 nan 0.000 0.531 42 Y N -1.684 118.623 120.300 0.013 0.000 2.534 42 Y HA 0.625 5.175 4.550 -0.000 0.000 0.345 42 Y C -0.033 175.878 175.900 0.018 0.000 1.031 42 Y CA -1.121 56.989 58.100 0.017 0.000 1.022 42 Y CB 2.406 40.878 38.460 0.020 0.000 1.292 42 Y HN 0.150 nan 8.280 nan 0.000 0.459 43 V N 4.010 124.025 119.914 0.168 0.000 2.656 43 V HA 0.456 4.576 4.120 -0.000 0.000 0.307 43 V C -0.613 175.555 176.094 0.122 0.000 1.051 43 V CA -0.962 61.404 62.300 0.111 0.000 0.893 43 V CB 2.046 33.906 31.823 0.063 0.000 0.999 43 V HN 0.559 nan 8.190 nan 0.000 0.426 44 L N 4.532 125.811 121.223 0.093 0.000 2.289 44 L HA 0.642 4.982 4.340 -0.000 0.000 0.285 44 L C -0.728 176.188 176.870 0.077 0.000 1.049 44 L CA -0.658 54.232 54.840 0.084 0.000 0.804 44 L CB 1.693 43.784 42.059 0.053 0.000 1.195 44 L HN 0.346 nan 8.230 nan 0.000 0.428 45 V N 2.848 122.822 119.914 0.101 0.000 2.407 45 V HA 0.231 4.351 4.120 -0.000 0.000 0.291 45 V C -0.102 176.052 176.094 0.100 0.000 1.018 45 V CA -0.636 61.719 62.300 0.092 0.000 0.842 45 V CB 1.733 33.614 31.823 0.097 0.000 0.996 45 V HN 0.727 nan 8.190 nan 0.000 0.426 46 E N 3.710 123.946 120.200 0.060 0.000 2.130 46 E HA 0.695 5.045 4.350 -0.000 0.000 0.284 46 E C -0.377 176.220 176.600 -0.005 0.000 1.018 46 E CA -0.169 56.264 56.400 0.056 0.000 0.817 46 E CB 1.230 30.982 29.700 0.085 0.000 1.078 46 E HN 0.880 nan 8.360 nan 0.000 0.396 47 A N 3.884 126.693 122.820 -0.017 0.000 2.594 47 A HA 0.266 4.586 4.320 -0.000 0.000 0.291 47 A C 0.242 177.772 177.584 -0.091 0.000 1.105 47 A CA -0.656 51.258 52.037 -0.206 0.000 0.694 47 A CB 1.538 20.496 19.000 -0.071 0.000 1.291 47 A HN 0.686 nan 8.150 nan 0.000 0.410 48 E N 0.098 120.198 120.200 -0.166 0.000 2.072 48 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 48 E C 0.891 177.634 176.600 0.239 0.000 0.985 48 E CA 2.192 58.651 56.400 0.097 0.000 0.801 48 E CB 0.055 29.832 29.700 0.128 0.000 0.750 48 E HN 0.917 nan 8.360 nan 0.000 0.452 49 T N -3.796 110.854 114.554 0.160 0.000 2.864 49 T HA 0.348 4.698 4.350 -0.000 0.000 0.299 49 T C 0.571 175.354 174.700 0.138 0.000 1.166 49 T CA -0.583 61.627 62.100 0.185 0.000 1.007 49 T CB 1.429 70.354 68.868 0.095 0.000 1.219 49 T HN -0.024 nan 8.240 nan 0.000 0.506 50 K N 0.454 120.890 120.400 0.060 0.000 2.148 50 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 50 K C 2.257 178.702 176.600 -0.258 0.000 1.050 50 K CA 1.636 57.698 56.287 -0.374 0.000 0.942 50 K CB -1.009 31.246 32.500 -0.408 0.000 0.724 50 K HN 0.781 nan 8.250 nan 0.000 0.446 51 G N 1.104 109.836 108.800 -0.113 0.000 2.450 51 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 51 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 51 G C 1.054 175.905 174.900 -0.082 0.000 1.130 51 G CA 1.066 46.114 45.100 -0.086 0.000 0.760 51 G HN 0.366 nan 8.290 nan 0.000 0.557 52 D N 0.273 120.630 120.400 -0.070 0.000 2.123 52 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 52 D C 2.734 178.981 176.300 -0.089 0.000 0.992 52 D CA 1.200 55.156 54.000 -0.073 0.000 0.833 52 D CB -0.063 40.688 40.800 -0.081 0.000 0.954 52 D HN 0.253 nan 8.370 nan 0.000 0.455 53 V N 1.858 121.699 119.914 -0.122 0.000 2.427 53 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 53 V C 2.402 178.421 176.094 -0.125 0.000 1.051 53 V CA 1.303 63.526 62.300 -0.128 0.000 1.048 53 V CB -0.356 31.345 31.823 -0.202 0.000 0.666 53 V HN 0.092 nan 8.190 nan 0.000 0.456 54 E N 0.264 120.376 120.200 -0.147 0.000 2.051 54 E HA -0.265 4.084 4.350 -0.000 0.000 0.192 54 E C 2.234 178.790 176.600 -0.073 0.000 0.991 54 E CA 1.559 57.894 56.400 -0.110 0.000 0.799 54 E CB -0.144 29.491 29.700 -0.108 0.000 0.748 54 E HN 0.639 nan 8.360 nan 0.000 0.449 55 E N 0.982 121.142 120.200 -0.066 0.000 2.106 55 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 55 E C 2.033 178.607 176.600 -0.043 0.000 0.984 55 E CA 0.340 56.712 56.400 -0.048 0.000 0.806 55 E CB -0.284 29.390 29.700 -0.042 0.000 0.750 55 E HN 0.114 nan 8.360 nan 0.000 0.458 56 L N 0.822 122.015 121.223 -0.049 0.000 2.012 56 L HA -0.106 4.233 4.340 -0.000 0.000 0.210 56 L C 2.167 179.018 176.870 -0.033 0.000 1.073 56 L CA 2.038 56.854 54.840 -0.040 0.000 0.748 56 L CB -0.463 41.570 42.059 -0.042 0.000 0.891 56 L HN 0.476 nan 8.230 nan 0.000 0.431 57 I N -3.286 117.261 120.570 -0.038 0.000 3.728 57 I HA 0.062 4.231 4.170 -0.000 0.000 0.307 57 I C 1.022 177.120 176.117 -0.030 0.000 1.276 57 I CA -0.188 61.093 61.300 -0.032 0.000 1.285 57 I CB -0.577 37.403 38.000 -0.033 0.000 1.038 57 I HN 0.030 nan 8.210 nan 0.000 0.445 58 K N 2.885 123.266 120.400 -0.033 0.000 2.437 58 K HA 0.096 4.416 4.320 -0.000 0.000 0.277 58 K C 1.246 177.832 176.600 -0.023 0.000 1.073 58 K CA 1.176 57.446 56.287 -0.029 0.000 1.105 58 K CB -0.203 32.279 32.500 -0.029 0.000 0.881 58 K HN 0.590 nan 8.250 nan 0.000 0.475 59 G N 3.868 112.655 108.800 -0.021 0.000 2.162 59 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.260 59 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.260 59 G C 0.122 175.012 174.900 -0.018 0.000 0.976 59 G CA 0.408 45.498 45.100 -0.018 0.000 0.655 59 G HN 0.652 nan 8.290 nan 0.000 0.533 60 M N 1.817 121.406 119.600 -0.019 0.000 2.217 60 M HA 0.445 4.925 4.480 -0.000 0.000 0.352 60 M C -1.812 174.477 176.300 -0.019 0.000 1.376 60 M CA -1.514 53.775 55.300 -0.018 0.000 1.107 60 M CB 0.601 33.189 32.600 -0.019 0.000 1.723 60 M HN -0.027 nan 8.290 nan 0.000 0.461 61 P HA 0.156 nan 4.420 nan 0.000 0.269 61 P C -0.834 176.452 177.300 -0.022 0.000 1.215 61 P CA 0.230 63.319 63.100 -0.019 0.000 0.780 61 P CB 0.484 32.175 31.700 -0.016 0.000 0.898 62 R N -1.850 118.634 120.500 -0.026 0.000 3.963 62 R HA -0.110 4.230 4.340 -0.000 0.000 0.394 62 R C -0.707 175.568 176.300 -0.042 0.000 1.131 62 R CA 0.259 56.339 56.100 -0.033 0.000 1.059 62 R CB -2.599 27.683 30.300 -0.030 0.000 1.614 62 R HN 0.250 nan 8.270 nan 0.000 0.546 63 V N 0.760 120.652 119.914 -0.037 0.000 2.435 63 V HA 0.263 4.383 4.120 -0.000 0.000 0.290 63 V C 1.051 177.121 176.094 -0.040 0.000 1.030 63 V CA -0.502 61.773 62.300 -0.041 0.000 0.881 63 V CB 1.805 33.610 31.823 -0.030 0.000 0.983 63 V HN 0.093 nan 8.190 nan 0.000 0.445 64 R N 2.969 123.439 120.500 -0.049 0.000 2.189 64 R HA 0.460 4.800 4.340 -0.000 0.000 0.203 64 R C 0.637 176.924 176.300 -0.021 0.000 1.012 64 R CA 1.145 57.221 56.100 -0.038 0.000 1.015 64 R CB 0.296 30.565 30.300 -0.051 0.000 0.938 64 R HN 1.018 nan 8.270 nan 0.000 0.472 65 G N -1.089 107.702 108.800 -0.015 0.000 2.352 65 G HA2 0.138 4.098 3.960 -0.000 0.000 0.283 65 G HA3 0.138 4.098 3.960 -0.000 0.000 0.283 65 G C -1.532 173.381 174.900 0.020 0.000 1.308 65 G CA -0.616 44.483 45.100 -0.003 0.000 0.892 65 G HN 0.014 nan 8.290 nan 0.000 0.504 66 I N 0.701 121.281 120.570 0.018 0.000 2.404 66 I HA 0.437 4.606 4.170 -0.000 0.000 0.293 66 I C 0.572 176.740 176.117 0.086 0.000 0.992 66 I CA -1.117 60.208 61.300 0.043 0.000 1.149 66 I CB 1.880 39.852 38.000 -0.047 0.000 1.315 66 I HN 0.286 nan 8.210 nan 0.000 0.446 67 V N 7.687 127.688 119.914 0.146 0.000 2.673 67 V HA 0.055 4.175 4.120 -0.000 0.000 0.303 67 V C -1.910 174.268 176.094 0.139 0.000 1.046 67 V CA -0.933 61.449 62.300 0.136 0.000 1.126 67 V CB 0.065 31.961 31.823 0.123 0.000 0.934 67 V HN 0.604 nan 8.190 nan 0.000 0.487 68 P HA 0.406 nan 4.420 nan 0.000 0.271 68 P C 0.233 177.609 177.300 0.128 0.000 1.216 68 P CA 1.046 64.211 63.100 0.108 0.000 0.771 68 P CB 0.463 32.202 31.700 0.066 0.000 0.864 69 G N 1.583 110.491 108.800 0.180 0.000 2.705 69 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.686 69 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.686 69 G C -0.191 174.750 174.900 0.069 0.000 1.285 69 G CA -0.449 44.726 45.100 0.125 0.000 0.800 69 G HN 0.742 nan 8.290 nan 0.000 0.611 70 T N -0.584 113.912 114.554 -0.097 0.000 2.828 70 T HA 0.664 5.014 4.350 -0.000 0.000 0.290 70 T C 0.666 175.249 174.700 -0.194 0.000 1.019 70 T CA -0.665 61.221 62.100 -0.357 0.000 1.031 70 T CB 1.214 69.859 68.868 -0.371 0.000 1.001 70 T HN 0.891 nan 8.240 nan 0.000 0.531 71 I N 1.321 121.762 120.570 -0.216 0.000 2.354 71 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 71 I C 0.802 176.856 176.117 -0.104 0.000 0.989 71 I CA -1.190 60.038 61.300 -0.120 0.000 1.188 71 I CB 0.598 38.542 38.000 -0.094 0.000 1.342 71 I HN 0.962 nan 8.210 nan 0.000 0.457 72 A N 5.073 127.851 122.820 -0.070 0.000 2.425 72 A HA 0.233 4.553 4.320 -0.000 0.000 0.249 72 A C 1.234 178.793 177.584 -0.041 0.000 1.084 72 A CA -0.258 51.748 52.037 -0.051 0.000 0.781 72 A CB 0.252 19.229 19.000 -0.038 0.000 1.019 72 A HN 0.744 nan 8.150 nan 0.000 0.490 73 I N 1.105 121.656 120.570 -0.032 0.000 2.248 73 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 73 I C 2.297 178.401 176.117 -0.021 0.000 1.107 73 I CA 2.304 63.590 61.300 -0.024 0.000 1.373 73 I CB -0.211 37.779 38.000 -0.017 0.000 1.055 73 I HN 0.794 nan 8.210 nan 0.000 0.418 74 E N 0.275 120.463 120.200 -0.020 0.000 2.204 74 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 74 E C 1.748 178.337 176.600 -0.019 0.000 0.990 74 E CA 1.514 57.903 56.400 -0.017 0.000 0.821 74 E CB -0.781 28.910 29.700 -0.016 0.000 0.750 74 E HN 0.672 nan 8.360 nan 0.000 0.477 75 E N 0.230 120.415 120.200 -0.025 0.000 2.427 75 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 75 E C 1.998 178.583 176.600 -0.024 0.000 1.028 75 E CA 0.216 56.600 56.400 -0.027 0.000 0.864 75 E CB 0.071 29.750 29.700 -0.036 0.000 0.813 75 E HN 0.316 nan 8.360 nan 0.000 0.514 76 I N 0.599 121.156 120.570 -0.021 0.000 3.081 76 I HA -0.112 4.058 4.170 -0.000 0.000 0.274 76 I C 1.923 178.035 176.117 -0.009 0.000 1.178 76 I CA 0.387 61.678 61.300 -0.015 0.000 1.460 76 I CB 0.060 38.052 38.000 -0.014 0.000 1.137 76 I HN 0.020 nan 8.210 nan 0.000 0.443 77 E N 1.422 121.616 120.200 -0.010 0.000 2.097 77 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 77 E C -0.717 175.880 176.600 -0.005 0.000 1.000 77 E CA 1.463 57.859 56.400 -0.007 0.000 0.804 77 E CB -1.118 28.577 29.700 -0.008 0.000 0.740 77 E HN 0.442 nan 8.360 nan 0.000 0.454 78 P HA -0.134 nan 4.420 nan 0.000 0.222 78 P C 1.113 178.411 177.300 -0.002 0.000 1.147 78 P CA 1.014 64.111 63.100 -0.005 0.000 0.790 78 P CB -0.005 31.691 31.700 -0.007 0.000 0.780 79 L N -2.091 119.131 121.223 -0.002 0.000 2.376 79 L HA -0.092 4.248 4.340 -0.000 0.000 0.219 79 L C 1.884 178.757 176.870 0.005 0.000 1.133 79 L CA 0.519 55.361 54.840 0.003 0.000 0.816 79 L CB -0.689 41.373 42.059 0.004 0.000 0.933 79 L HN -0.008 nan 8.230 nan 0.000 0.449 80 L N -0.734 120.490 121.223 0.003 0.000 2.156 80 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 80 L C 0.940 177.812 176.870 0.003 0.000 1.095 80 L CA 1.495 56.337 54.840 0.004 0.000 0.770 80 L CB -0.600 41.460 42.059 0.002 0.000 0.914 80 L HN 0.106 nan 8.230 nan 0.000 0.439 81 T N 0.705 115.260 114.554 0.002 0.000 3.154 81 T HA 0.394 4.743 4.350 -0.000 0.000 0.381 81 T C -1.911 172.791 174.700 0.003 0.000 1.368 81 T CA -1.213 60.889 62.100 0.002 0.000 1.155 81 T CB 0.857 69.726 68.868 0.001 0.000 1.120 81 T HN -0.034 nan 8.240 nan 0.000 0.570 82 P HA 0.000 nan 4.420 nan 0.000 0.216 82 P CA 0.000 63.103 63.100 0.005 0.000 0.800 82 P CB 0.000 31.704 31.700 0.007 0.000 0.726