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 3c6e_1_C DATA FIRST_RESID 1 DATA SEQUENCE FHLTTRNGEP HMIVSRQEKG KSLLFKTEDG VNMcTLMAMD LGELcEDTIT DATA SEQUENCE YKcPLLRQNE PEDIDcWcNS TSTWVTYGTc T 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.805 175.800 0.009 0.000 0.967 1 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 1 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 2 H N 2.991 122.066 119.070 0.009 0.000 2.668 2 H HA 0.602 5.159 4.556 0.002 0.000 0.303 2 H C -1.294 174.011 175.328 -0.038 0.000 1.074 2 H CA -0.608 55.384 56.048 -0.094 0.000 1.406 2 H CB 1.257 30.975 29.762 -0.073 0.000 1.442 2 H HN 0.836 nan 8.280 nan 0.000 0.482 3 L N 5.571 126.462 121.223 -0.553 0.000 2.265 3 L HA 0.402 4.743 4.340 0.003 0.000 0.288 3 L C 0.025 176.498 176.870 -0.661 0.000 1.058 3 L CA 0.396 54.953 54.840 -0.471 0.000 0.809 3 L CB 0.794 42.647 42.059 -0.343 0.000 1.179 3 L HN 0.875 nan 8.230 nan 0.000 0.429 4 T N 2.341 116.607 114.554 -0.480 0.000 2.565 4 T HA 0.811 5.162 4.350 0.003 0.000 0.266 4 T C -0.595 174.054 174.700 -0.086 0.000 0.905 4 T CA 0.324 62.250 62.100 -0.290 0.000 1.122 4 T CB 1.306 70.027 68.868 -0.245 0.000 1.437 4 T HN 0.797 nan 8.240 nan 0.000 0.506 5 T N -0.423 114.131 114.554 0.000 0.000 2.883 5 T HA 0.705 5.057 4.350 0.003 0.000 0.296 5 T C -1.124 173.601 174.700 0.043 0.000 1.117 5 T CA -0.922 61.208 62.100 0.050 0.000 1.006 5 T CB 1.764 70.651 68.868 0.032 0.000 1.191 5 T HN 0.649 nan 8.240 nan 0.000 0.508 6 R N 1.249 121.738 120.500 -0.018 0.000 2.680 6 R HA 0.375 4.717 4.340 0.003 0.000 0.278 6 R C -0.710 175.514 176.300 -0.127 0.000 1.582 6 R CA -0.324 55.662 56.100 -0.189 0.000 1.177 6 R CB -0.291 29.638 30.300 -0.619 0.000 1.232 6 R HN 1.037 nan 8.270 nan 0.000 0.528 7 N N 2.730 121.390 118.700 -0.066 0.000 2.746 7 N HA -0.207 4.534 4.740 0.003 0.000 0.250 7 N C 0.546 176.078 175.510 0.036 0.000 1.055 7 N CA 0.444 53.484 53.050 -0.017 0.000 0.699 7 N CB -0.660 37.814 38.487 -0.022 0.000 0.919 7 N HN 1.046 nan 8.380 nan 0.000 0.548 8 G N -0.637 108.186 108.800 0.038 0.000 2.284 8 G HA2 -0.365 3.597 3.960 0.003 0.000 0.261 8 G HA3 -0.365 3.597 3.960 0.003 0.000 0.261 8 G C -0.079 174.876 174.900 0.092 0.000 0.997 8 G CA 1.003 46.139 45.100 0.059 0.000 0.621 8 G HN 0.605 nan 8.290 nan 0.000 0.534 9 E N 2.172 122.448 120.200 0.126 0.000 2.242 9 E HA 0.429 4.781 4.350 0.003 0.000 0.275 9 E C -2.393 174.326 176.600 0.198 0.000 1.002 9 E CA -2.032 54.484 56.400 0.193 0.000 0.841 9 E CB 1.598 31.485 29.700 0.311 0.000 1.109 9 E HN 0.212 nan 8.360 nan 0.000 0.394 10 P HA -0.041 nan 4.420 nan 0.000 0.268 10 P C -1.101 176.317 177.300 0.196 0.000 1.205 10 P CA 0.478 63.669 63.100 0.152 0.000 0.771 10 P CB 0.589 32.425 31.700 0.227 0.000 0.858 11 H N 2.683 121.733 119.070 -0.033 0.000 2.609 11 H HA 0.475 5.033 4.556 0.002 0.000 0.344 11 H C -0.778 174.488 175.328 -0.104 0.000 1.040 11 H CA -1.073 54.973 56.048 -0.004 0.000 1.216 11 H CB 1.078 30.825 29.762 -0.026 0.000 1.529 11 H HN 0.272 nan 8.280 nan 0.000 0.519 12 M N 6.065 125.729 119.600 0.107 0.000 2.101 12 M HA 0.257 4.739 4.480 0.003 0.000 0.340 12 M C -0.888 175.367 176.300 -0.076 0.000 1.057 12 M CA -1.004 54.253 55.300 -0.072 0.000 0.984 12 M CB 1.518 33.948 32.600 -0.284 0.000 1.560 12 M HN 0.412 nan 8.290 nan 0.000 0.435 13 I N 5.068 125.608 120.570 -0.049 0.000 2.281 13 I HA 0.238 4.409 4.170 0.003 0.000 0.293 13 I C -0.108 176.082 176.117 0.121 0.000 1.085 13 I CA -0.499 60.795 61.300 -0.010 0.000 1.257 13 I CB 0.177 38.187 38.000 0.018 0.000 1.430 13 I HN 0.323 nan 8.210 nan 0.000 0.489 14 V N 6.190 126.168 119.914 0.107 0.000 2.407 14 V HA 0.341 4.462 4.120 0.003 0.000 0.278 14 V C 0.813 176.978 176.094 0.119 0.000 1.037 14 V CA -0.427 61.944 62.300 0.118 0.000 0.900 14 V CB 1.425 33.277 31.823 0.049 0.000 0.983 14 V HN 0.883 nan 8.190 nan 0.000 0.459 15 S N 5.567 121.330 115.700 0.104 0.000 2.707 15 S HA 0.413 4.884 4.470 0.003 0.000 0.276 15 S C 1.101 175.724 174.600 0.038 0.000 1.179 15 S CA -0.542 57.701 58.200 0.072 0.000 0.992 15 S CB 1.374 64.611 63.200 0.062 0.000 1.030 15 S HN 0.552 nan 8.310 nan 0.000 0.554 16 R N 0.564 121.079 120.500 0.025 0.000 2.105 16 R HA -0.066 4.276 4.340 0.003 0.000 0.239 16 R C 1.767 178.065 176.300 -0.004 0.000 1.135 16 R CA 1.649 57.749 56.100 0.000 0.000 0.967 16 R CB -1.022 29.282 30.300 0.006 0.000 0.861 16 R HN 0.804 nan 8.270 nan 0.000 0.442 17 Q N 0.299 120.105 119.800 0.010 0.000 2.515 17 Q HA -0.066 4.276 4.340 0.003 0.000 0.212 17 Q C 0.604 176.613 176.000 0.013 0.000 0.970 17 Q CA 0.695 56.504 55.803 0.010 0.000 0.941 17 Q CB 0.048 28.795 28.738 0.015 0.000 0.998 17 Q HN 0.539 nan 8.270 nan 0.000 0.518 18 E N 0.658 120.866 120.200 0.013 0.000 2.498 18 E HA 0.077 4.428 4.350 0.003 0.000 0.203 18 E C 0.080 176.665 176.600 -0.025 0.000 1.013 18 E CA -0.316 56.095 56.400 0.017 0.000 0.927 18 E CB 0.443 30.179 29.700 0.059 0.000 1.012 18 E HN 0.151 nan 8.360 nan 0.000 0.482 19 K N 0.888 121.260 120.400 -0.046 0.000 2.491 19 K HA 0.004 4.325 4.320 0.003 0.000 0.279 19 K C 0.763 177.330 176.600 -0.055 0.000 1.026 19 K CA 1.126 57.369 56.287 -0.074 0.000 1.070 19 K CB 0.107 32.562 32.500 -0.075 0.000 0.887 19 K HN 0.254 nan 8.250 nan 0.000 0.481 20 G N 3.262 112.022 108.800 -0.067 0.000 2.157 20 G HA2 -0.279 3.683 3.960 0.003 0.000 0.248 20 G HA3 -0.279 3.683 3.960 0.003 0.000 0.248 20 G C -0.571 174.304 174.900 -0.042 0.000 0.979 20 G CA 0.687 45.756 45.100 -0.051 0.000 0.650 20 G HN 0.674 nan 8.290 nan 0.000 0.529 21 K N -0.369 120.005 120.400 -0.044 0.000 2.371 21 K HA 0.742 5.064 4.320 0.003 0.000 0.251 21 K C -0.052 176.523 176.600 -0.041 0.000 0.934 21 K CA -0.376 55.895 56.287 -0.027 0.000 0.798 21 K CB 2.099 34.600 32.500 0.002 0.000 1.204 21 K HN 0.294 nan 8.250 nan 0.000 0.427 22 S N 2.899 118.578 115.700 -0.034 0.000 2.546 22 S HA 0.065 4.537 4.470 0.003 0.000 0.290 22 S C 0.005 174.600 174.600 -0.009 0.000 1.290 22 S CA -0.505 57.668 58.200 -0.044 0.000 1.069 22 S CB -0.235 62.951 63.200 -0.023 0.000 0.846 22 S HN 0.489 nan 8.310 nan 0.000 0.495 23 L N 6.427 127.620 121.223 -0.049 0.000 2.255 23 L HA 0.469 4.810 4.340 0.003 0.000 0.289 23 L C -0.453 176.485 176.870 0.114 0.000 1.046 23 L CA -0.376 54.456 54.840 -0.012 0.000 0.816 23 L CB 0.621 42.505 42.059 -0.291 0.000 1.197 23 L HN 0.489 nan 8.230 nan 0.000 0.427 24 L N 5.155 126.541 121.223 0.271 0.000 2.341 24 L HA 0.640 4.981 4.340 0.003 0.000 0.278 24 L C -0.809 176.326 176.870 0.441 0.000 1.005 24 L CA -0.682 54.298 54.840 0.234 0.000 0.818 24 L CB 1.624 43.754 42.059 0.118 0.000 1.259 24 L HN 0.444 nan 8.230 nan 0.000 0.418 25 F N 0.614 120.662 119.950 0.163 0.000 2.604 25 F HA 0.477 5.005 4.527 0.003 0.000 0.316 25 F C -0.600 175.248 175.800 0.081 0.000 1.136 25 F CA -1.215 56.875 58.000 0.149 0.000 0.989 25 F CB 1.074 40.222 39.000 0.247 0.000 1.258 25 F HN 0.324 nan 8.300 nan 0.000 0.451 26 K N 2.536 123.029 120.400 0.154 0.000 2.436 26 K HA 0.508 4.830 4.320 0.003 0.000 0.275 26 K C -0.679 175.973 176.600 0.087 0.000 0.999 26 K CA 0.598 56.918 56.287 0.055 0.000 0.980 26 K CB 0.639 33.178 32.500 0.067 0.000 0.919 26 K HN 1.019 nan 8.250 nan 0.000 0.484 27 T N -0.042 114.517 114.554 0.008 0.000 2.923 27 T HA 0.177 4.529 4.350 0.003 0.000 0.311 27 T C 0.587 175.297 174.700 0.017 0.000 1.183 27 T CA -0.945 61.178 62.100 0.038 0.000 1.020 27 T CB 1.445 70.316 68.868 0.005 0.000 1.165 27 T HN 0.647 nan 8.240 nan 0.000 0.482 28 E N 0.783 121.004 120.200 0.034 0.000 2.197 28 E HA -0.237 4.114 4.350 0.003 0.000 0.205 28 E C 0.241 176.846 176.600 0.008 0.000 1.029 28 E CA 2.212 58.625 56.400 0.023 0.000 0.828 28 E CB -0.251 29.466 29.700 0.028 0.000 0.737 28 E HN 0.770 nan 8.360 nan 0.000 0.464 29 D N -0.157 120.244 120.400 0.001 0.000 2.519 29 D HA 0.283 4.925 4.640 0.003 0.000 0.238 29 D C 0.466 176.751 176.300 -0.025 0.000 1.192 29 D CA 0.650 54.644 54.000 -0.009 0.000 0.835 29 D CB 0.365 41.160 40.800 -0.009 0.000 0.975 29 D HN 0.306 nan 8.370 nan 0.000 0.490 30 G N -0.846 107.938 108.800 -0.025 0.000 2.582 30 G HA2 -0.180 3.782 3.960 0.003 0.000 0.222 30 G HA3 -0.180 3.782 3.960 0.003 0.000 0.222 30 G C -0.598 174.263 174.900 -0.066 0.000 1.311 30 G CA -0.728 44.351 45.100 -0.036 0.000 0.915 30 G HN 0.184 nan 8.290 nan 0.000 0.528 31 V N 1.279 121.150 119.914 -0.072 0.000 2.461 31 V HA 0.483 4.604 4.120 0.003 0.000 0.275 31 V C 0.580 176.568 176.094 -0.175 0.000 1.047 31 V CA -0.297 61.938 62.300 -0.108 0.000 0.955 31 V CB 1.324 33.111 31.823 -0.061 0.000 0.988 31 V HN 0.796 nan 8.190 nan 0.000 0.471 32 N N 4.476 122.971 118.700 -0.341 0.000 2.438 32 N HA 0.467 5.209 4.740 0.003 0.000 0.282 32 N C -0.706 174.607 175.510 -0.328 0.000 1.037 32 N CA -0.381 52.412 53.050 -0.429 0.000 0.942 32 N CB 1.351 39.339 38.487 -0.831 0.000 1.136 32 N HN 0.765 nan 8.380 nan 0.000 0.481 33 M N 4.521 124.015 119.600 -0.178 0.000 2.043 33 M HA 0.414 4.896 4.480 0.003 0.000 0.322 33 M C -1.406 174.835 176.300 -0.098 0.000 0.962 33 M CA -0.537 54.702 55.300 -0.101 0.000 0.927 33 M CB 0.258 32.824 32.600 -0.057 0.000 1.466 33 M HN 0.454 nan 8.290 nan 0.000 0.412 34 c N 2.228 120.768 118.600 -0.100 0.000 2.364 34 c HA 0.728 5.299 4.570 0.003 0.000 0.356 34 c C 0.339 174.261 174.090 -0.279 0.000 1.201 34 c CA -0.324 55.910 56.329 -0.158 0.000 2.227 34 c CB 1.507 43.961 42.510 -0.094 0.000 2.387 34 c HN 0.786 nan 8.230 nan 0.000 0.546 35 T N 3.385 117.626 114.554 -0.523 0.000 2.786 35 T HA 0.424 4.776 4.350 0.003 0.000 0.283 35 T C -0.681 173.624 174.700 -0.657 0.000 0.992 35 T CA -0.217 61.487 62.100 -0.661 0.000 0.954 35 T CB 0.654 68.895 68.868 -1.044 0.000 0.934 35 T HN 0.474 nan 8.240 nan 0.000 0.440 36 L N 4.231 125.217 121.223 -0.396 0.000 2.287 36 L HA 0.526 4.867 4.340 0.003 0.000 0.287 36 L C 0.186 176.923 176.870 -0.222 0.000 1.022 36 L CA -0.588 54.091 54.840 -0.269 0.000 0.814 36 L CB 1.412 43.355 42.059 -0.194 0.000 1.217 36 L HN 0.737 nan 8.230 nan 0.000 0.420 37 M N 3.542 123.051 119.600 -0.152 0.000 2.347 37 M HA 0.309 4.791 4.480 0.003 0.000 0.324 37 M C 0.497 176.791 176.300 -0.010 0.000 1.028 37 M CA -0.113 55.147 55.300 -0.066 0.000 0.988 37 M CB 0.756 33.362 32.600 0.009 0.000 1.528 37 M HN 0.587 nan 8.290 nan 0.000 0.550 38 A N 1.268 124.079 122.820 -0.015 0.000 2.526 38 A HA 0.056 4.377 4.320 0.003 0.000 0.267 38 A C 1.224 178.769 177.584 -0.066 0.000 1.095 38 A CA 0.251 52.291 52.037 0.004 0.000 0.775 38 A CB -0.073 18.910 19.000 -0.028 0.000 1.036 38 A HN 0.498 nan 8.150 nan 0.000 0.510 39 M N 1.863 121.460 119.600 -0.005 0.000 2.175 39 M HA -0.111 4.371 4.480 0.003 0.000 0.264 39 M C 1.253 177.538 176.300 -0.026 0.000 1.063 39 M CA 1.619 56.911 55.300 -0.014 0.000 1.119 39 M CB -0.835 31.773 32.600 0.013 0.000 1.377 39 M HN 0.914 nan 8.290 nan 0.000 0.415 40 D N 0.343 120.746 120.400 0.004 0.000 2.336 40 D HA -0.005 4.637 4.640 0.003 0.000 0.229 40 D C 0.754 177.037 176.300 -0.028 0.000 1.061 40 D CA -0.029 53.991 54.000 0.033 0.000 0.875 40 D CB -0.410 40.461 40.800 0.119 0.000 0.904 40 D HN 0.301 nan 8.370 nan 0.000 0.525 41 L N 1.026 122.096 121.223 -0.255 0.000 2.562 41 L HA 0.264 4.605 4.340 0.003 0.000 0.271 41 L C 0.679 177.446 176.870 -0.171 0.000 1.167 41 L CA 0.155 54.696 54.840 -0.498 0.000 0.917 41 L CB 0.360 42.064 42.059 -0.592 0.000 1.187 41 L HN 0.109 nan 8.230 nan 0.000 0.482 42 G N 4.837 113.608 108.800 -0.047 0.000 3.356 42 G HA2 0.288 4.250 3.960 0.003 0.000 0.178 42 G HA3 0.288 4.250 3.960 0.003 0.000 0.178 42 G C -0.857 174.061 174.900 0.031 0.000 1.130 42 G CA -0.404 44.701 45.100 0.008 0.000 0.800 42 G HN 0.478 nan 8.290 nan 0.000 0.669 43 E N 0.409 120.637 120.200 0.048 0.000 2.266 43 E HA 0.334 4.685 4.350 0.003 0.000 0.277 43 E C -0.409 176.232 176.600 0.068 0.000 1.018 43 E CA -0.411 56.017 56.400 0.046 0.000 0.840 43 E CB 2.177 31.897 29.700 0.033 0.000 1.082 43 E HN 0.204 nan 8.360 nan 0.000 0.395 44 L N 3.211 124.472 121.223 0.063 0.000 2.500 44 L HA 0.016 4.357 4.340 0.003 0.000 0.272 44 L C 0.600 177.498 176.870 0.047 0.000 1.149 44 L CA 0.041 54.921 54.840 0.067 0.000 0.897 44 L CB -0.202 41.889 42.059 0.053 0.000 1.178 44 L HN 0.698 nan 8.230 nan 0.000 0.473 45 c N 0.299 118.928 118.600 0.049 0.000 3.276 45 c HA 0.347 4.919 4.570 0.003 0.000 0.361 45 c C 1.433 175.540 174.090 0.029 0.000 3.667 45 c CA -0.712 55.638 56.329 0.034 0.000 1.341 45 c CB 1.282 43.813 42.510 0.035 0.000 4.126 45 c HN 0.809 nan 8.230 nan 0.000 0.474 46 E N 0.883 121.097 120.200 0.024 0.000 2.158 46 E HA -0.052 4.299 4.350 0.003 0.000 0.191 46 E C -0.347 176.267 176.600 0.023 0.000 0.982 46 E CA 0.962 57.373 56.400 0.018 0.000 0.823 46 E CB -0.127 29.581 29.700 0.014 0.000 0.766 46 E HN 0.563 nan 8.360 nan 0.000 0.468 47 D N 2.647 123.066 120.400 0.031 0.000 2.470 47 D HA 0.034 4.675 4.640 0.003 0.000 0.226 47 D C -0.139 176.186 176.300 0.043 0.000 1.196 47 D CA 0.321 54.343 54.000 0.036 0.000 0.979 47 D CB 0.511 41.337 40.800 0.043 0.000 1.059 47 D HN 0.046 nan 8.370 nan 0.000 0.515 48 T N -0.883 113.686 114.554 0.024 0.000 2.934 48 T HA 0.719 5.071 4.350 0.003 0.000 0.283 48 T C 0.671 175.352 174.700 -0.031 0.000 1.005 48 T CA -0.966 61.137 62.100 0.005 0.000 1.041 48 T CB 1.703 70.574 68.868 0.004 0.000 1.042 48 T HN 0.308 nan 8.240 nan 0.000 0.505 49 I N -1.823 118.682 120.570 -0.108 0.000 2.730 49 I HA 0.777 4.948 4.170 0.003 0.000 0.298 49 I C -1.160 174.905 176.117 -0.087 0.000 1.089 49 I CA -0.909 60.342 61.300 -0.081 0.000 1.041 49 I CB 2.684 40.640 38.000 -0.072 0.000 1.235 49 I HN 0.526 nan 8.210 nan 0.000 0.423 50 T N 4.801 119.394 114.554 0.066 0.000 2.928 50 T HA 0.689 5.041 4.350 0.003 0.000 0.296 50 T C -1.245 173.667 174.700 0.353 0.000 1.000 50 T CA -0.517 61.653 62.100 0.117 0.000 0.989 50 T CB 1.176 70.091 68.868 0.078 0.000 1.005 50 T HN 0.764 nan 8.240 nan 0.000 0.442 51 Y N -0.034 120.415 120.300 0.249 0.000 2.788 51 Y HA 0.715 5.267 4.550 0.003 0.000 0.335 51 Y C -1.175 174.724 175.900 -0.001 0.000 1.287 51 Y CA -1.592 56.652 58.100 0.239 0.000 1.068 51 Y CB 1.168 39.670 38.460 0.069 0.000 1.340 51 Y HN 0.439 nan 8.280 nan 0.000 0.449 52 K N 0.952 121.201 120.400 -0.251 0.000 2.130 52 K HA 0.666 4.987 4.320 0.003 0.000 0.268 52 K C -1.655 174.840 176.600 -0.175 0.000 0.983 52 K CA -0.657 55.272 56.287 -0.597 0.000 0.893 52 K CB 1.044 32.870 32.500 -1.124 0.000 1.066 52 K HN 0.828 nan 8.250 nan 0.000 0.450 53 c N 6.609 125.097 118.600 -0.186 0.000 2.203 53 c HA 0.366 4.938 4.570 0.003 0.000 0.325 53 c C -2.075 172.007 174.090 -0.013 0.000 1.156 53 c CA -1.707 54.613 56.329 -0.016 0.000 1.597 53 c CB -0.282 42.210 42.510 -0.031 0.000 2.148 53 c HN 0.689 nan 8.230 nan 0.000 0.472 54 P HA 0.087 nan 4.420 nan 0.000 0.270 54 P C -0.505 176.836 177.300 0.069 0.000 1.223 54 P CA -0.209 62.900 63.100 0.015 0.000 0.785 54 P CB 0.828 32.535 31.700 0.012 0.000 0.923 55 L N 2.510 123.751 121.223 0.030 0.000 2.349 55 L HA 0.373 4.715 4.340 0.003 0.000 0.275 55 L C -0.890 175.999 176.870 0.031 0.000 1.115 55 L CA -0.087 54.778 54.840 0.041 0.000 0.820 55 L CB -0.305 41.762 42.059 0.014 0.000 1.135 55 L HN 0.144 nan 8.230 nan 0.000 0.445 56 L N 6.080 127.332 121.223 0.048 0.000 2.415 56 L HA 0.553 4.895 4.340 0.003 0.000 0.268 56 L C -0.715 176.150 176.870 -0.007 0.000 0.984 56 L CA -0.202 54.630 54.840 -0.014 0.000 0.853 56 L CB 1.177 43.176 42.059 -0.101 0.000 1.215 56 L HN 0.562 nan 8.230 nan 0.000 0.419 57 R N 4.383 124.870 120.500 -0.022 0.000 2.295 57 R HA 0.348 4.689 4.340 0.003 0.000 0.324 57 R C -0.265 176.016 176.300 -0.031 0.000 0.968 57 R CA -0.562 55.529 56.100 -0.016 0.000 0.837 57 R CB 1.459 31.752 30.300 -0.012 0.000 1.133 57 R HN 0.661 nan 8.270 nan 0.000 0.450 58 Q N 1.166 120.950 119.800 -0.028 0.000 2.388 58 Q HA -0.289 4.052 4.340 0.003 0.000 0.346 58 Q C -0.822 175.145 176.000 -0.054 0.000 1.319 58 Q CA 1.007 56.789 55.803 -0.035 0.000 1.023 58 Q CB -1.556 27.168 28.738 -0.024 0.000 1.247 58 Q HN 0.490 nan 8.270 nan 0.000 0.411 59 N N 0.575 119.225 118.700 -0.084 0.000 2.287 59 N HA 0.312 5.054 4.740 0.003 0.000 0.289 59 N C -1.033 174.377 175.510 -0.166 0.000 1.066 59 N CA -0.657 52.328 53.050 -0.108 0.000 0.841 59 N CB 2.013 40.435 38.487 -0.108 0.000 1.599 59 N HN 0.163 nan 8.380 nan 0.000 0.476 60 E N 1.877 121.981 120.200 -0.161 0.000 2.366 60 E HA 0.305 4.657 4.350 0.003 0.000 0.266 60 E C -2.069 174.349 176.600 -0.304 0.000 1.051 60 E CA -1.231 55.041 56.400 -0.212 0.000 0.884 60 E CB 0.530 30.145 29.700 -0.142 0.000 1.006 60 E HN 0.271 nan 8.360 nan 0.000 0.417 61 P HA 0.150 nan 4.420 nan 0.000 0.275 61 P C -1.051 176.069 177.300 -0.300 0.000 1.227 61 P CA -0.153 62.607 63.100 -0.568 0.000 0.781 61 P CB 0.901 31.885 31.700 -1.194 0.000 0.906 62 E N 1.597 121.675 120.200 -0.204 0.000 2.290 62 E HA 0.176 4.527 4.350 0.003 0.000 0.274 62 E C -0.961 175.600 176.600 -0.066 0.000 0.889 62 E CA -0.424 55.910 56.400 -0.111 0.000 0.760 62 E CB 0.922 30.566 29.700 -0.093 0.000 1.206 62 E HN 0.399 nan 8.360 nan 0.000 0.419 63 D N 2.650 123.029 120.400 -0.035 0.000 2.772 63 D HA -0.186 4.456 4.640 0.003 0.000 0.233 63 D C -0.832 175.473 176.300 0.009 0.000 1.143 63 D CA 1.883 55.875 54.000 -0.013 0.000 0.700 63 D CB -1.364 39.423 40.800 -0.023 0.000 1.076 63 D HN 0.502 nan 8.370 nan 0.000 0.430 64 I N -4.008 116.592 120.570 0.050 0.000 3.004 64 I HA 0.581 4.753 4.170 0.003 0.000 0.305 64 I C -0.400 175.880 176.117 0.272 0.000 1.312 64 I CA -0.862 60.519 61.300 0.135 0.000 0.992 64 I CB 2.196 40.294 38.000 0.163 0.000 1.282 64 I HN -0.191 nan 8.210 nan 0.000 0.449 65 D N 1.429 122.018 120.400 0.315 0.000 2.540 65 D HA 0.296 4.937 4.640 0.003 0.000 0.229 65 D C -0.415 176.039 176.300 0.255 0.000 1.250 65 D CA -0.109 54.084 54.000 0.322 0.000 0.817 65 D CB 0.581 41.506 40.800 0.208 0.000 1.060 65 D HN 0.626 nan 8.370 nan 0.000 0.508 66 c N 1.063 119.882 118.600 0.365 0.000 2.891 66 c HA 0.815 5.386 4.570 0.003 0.000 0.342 66 c C -2.133 172.147 174.090 0.317 0.000 1.126 66 c CA -0.605 55.807 56.329 0.137 0.000 1.322 66 c CB -0.141 42.464 42.510 0.158 0.000 1.763 66 c HN 0.479 nan 8.230 nan 0.000 0.491 67 W N 4.078 125.389 121.300 0.018 0.000 3.298 67 W HA 0.672 5.333 4.660 0.002 0.000 0.302 67 W C -1.559 174.952 176.519 -0.013 0.000 1.255 67 W CA -0.753 56.590 57.345 -0.004 0.000 1.196 67 W CB -0.314 29.144 29.460 -0.003 0.000 1.364 67 W HN 0.709 nan 8.180 nan 0.000 0.566 68 c N 2.288 120.994 118.600 0.177 0.000 2.630 68 c HA 0.553 5.125 4.570 0.003 0.000 0.346 68 c C 0.807 174.983 174.090 0.144 0.000 1.245 68 c CA -0.390 55.982 56.329 0.073 0.000 1.804 68 c CB 1.793 44.319 42.510 0.027 0.000 2.279 68 c HN 0.755 nan 8.230 nan 0.000 0.498 69 N N -0.538 118.204 118.700 0.071 0.000 2.200 69 N HA 0.085 4.826 4.740 0.003 0.000 0.224 69 N C 0.053 175.569 175.510 0.011 0.000 1.179 69 N CA 0.363 53.455 53.050 0.069 0.000 0.877 69 N CB 0.518 39.049 38.487 0.074 0.000 1.072 69 N HN 0.577 nan 8.380 nan 0.000 0.519 70 S N -1.236 114.453 115.700 -0.019 0.000 2.761 70 S HA 0.200 4.672 4.470 0.003 0.000 0.273 70 S C -0.525 174.056 174.600 -0.032 0.000 1.073 70 S CA 0.383 58.560 58.200 -0.038 0.000 1.048 70 S CB 0.140 63.293 63.200 -0.079 0.000 0.955 70 S HN 0.350 nan 8.310 nan 0.000 0.500 71 T N 1.185 115.720 114.554 -0.032 0.000 3.483 71 T HA 0.443 4.794 4.350 0.003 0.000 0.329 71 T C -0.828 173.891 174.700 0.033 0.000 1.014 71 T CA -0.010 62.091 62.100 0.002 0.000 1.056 71 T CB 1.331 70.203 68.868 0.007 0.000 1.090 71 T HN 0.231 nan 8.240 nan 0.000 0.460 72 S N 3.841 119.555 115.700 0.023 0.000 2.593 72 S HA 0.350 4.822 4.470 0.003 0.000 0.300 72 S C 0.076 174.690 174.600 0.024 0.000 1.267 72 S CA 0.552 58.750 58.200 -0.005 0.000 1.065 72 S CB -0.226 62.944 63.200 -0.050 0.000 0.807 72 S HN 0.834 nan 8.310 nan 0.000 0.499 73 T N 4.985 119.537 114.554 -0.003 0.000 2.900 73 T HA 0.433 4.785 4.350 0.003 0.000 0.295 73 T C -0.980 173.679 174.700 -0.067 0.000 1.044 73 T CA -0.463 61.678 62.100 0.067 0.000 0.995 73 T CB 0.604 69.595 68.868 0.206 0.000 1.072 73 T HN 0.726 nan 8.240 nan 0.000 0.473 74 W N 1.320 122.594 121.300 -0.043 0.000 2.303 74 W HA 0.650 5.311 4.660 0.002 0.000 0.334 74 W C -0.059 176.419 176.519 -0.069 0.000 1.197 74 W CA -0.187 57.066 57.345 -0.153 0.000 1.262 74 W CB 0.947 30.170 29.460 -0.395 0.000 1.153 74 W HN 0.404 nan 8.180 nan 0.000 0.596 75 V N 2.276 122.246 119.914 0.094 0.000 2.925 75 V HA 0.729 4.850 4.120 0.003 0.000 0.311 75 V C -0.932 175.169 176.094 0.011 0.000 1.104 75 V CA -0.430 61.883 62.300 0.021 0.000 0.954 75 V CB 2.475 34.176 31.823 -0.204 0.000 1.022 75 V HN 0.494 nan 8.190 nan 0.000 0.427 76 T N 5.928 120.528 114.554 0.077 0.000 2.971 76 T HA 0.731 5.083 4.350 0.003 0.000 0.304 76 T C -1.655 173.070 174.700 0.042 0.000 1.038 76 T CA -0.273 61.834 62.100 0.012 0.000 1.007 76 T CB 1.294 70.246 68.868 0.141 0.000 1.055 76 T HN 0.853 nan 8.240 nan 0.000 0.451 77 Y N -0.505 119.822 120.300 0.045 0.000 2.609 77 Y HA 0.797 5.348 4.550 0.002 0.000 0.336 77 Y C -0.076 175.856 175.900 0.055 0.000 1.129 77 Y CA -1.597 56.525 58.100 0.037 0.000 1.040 77 Y CB 0.716 39.191 38.460 0.025 0.000 1.310 77 Y HN 0.774 nan 8.280 nan 0.000 0.460 78 G N -0.335 108.654 108.800 0.315 0.000 2.477 78 G HA2 0.445 4.407 3.960 0.003 0.000 0.304 78 G HA3 0.445 4.407 3.960 0.003 0.000 0.304 78 G C 0.220 175.297 174.900 0.296 0.000 1.175 78 G CA -0.359 44.872 45.100 0.218 0.000 0.907 78 G HN 1.047 nan 8.290 nan 0.000 0.509 79 T N -3.211 111.460 114.554 0.195 0.000 3.010 79 T HA 0.113 4.464 4.350 0.003 0.000 0.257 79 T C 1.062 175.820 174.700 0.096 0.000 1.020 79 T CA -0.279 61.923 62.100 0.170 0.000 0.938 79 T CB -0.534 68.429 68.868 0.158 0.000 1.049 79 T HN 0.395 nan 8.240 nan 0.000 0.522 80 c N 3.573 122.220 118.600 0.079 0.000 2.775 80 c HA 0.550 5.122 4.570 0.003 0.000 0.391 80 c C 1.456 175.571 174.090 0.041 0.000 1.295 80 c CA -0.021 56.339 56.329 0.052 0.000 2.119 80 c CB 0.159 42.696 42.510 0.044 0.000 2.705 80 c HN 0.809 nan 8.230 nan 0.000 0.710 81 T N 0.000 114.572 114.554 0.030 0.000 0.000 81 T HA 0.000 4.352 4.350 0.003 0.000 0.000 81 T CA 0.000 62.113 62.100 0.021 0.000 0.000 81 T CB 0.000 68.879 68.868 0.018 0.000 0.000 81 T HN 0.000 nan 8.240 nan 0.000 0.000