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 2gbm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGGGGGG GGGIPPDQQR DATA SEQUENCE LIFAGKQLED GRTLSDYNIQ KESTLHLVLR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.116 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 2 Q N 2.547 122.253 119.800 -0.157 0.000 2.241 2 Q HA 0.807 5.145 4.340 -0.004 0.000 0.254 2 Q C -0.751 175.000 176.000 -0.415 0.000 0.917 2 Q CA -0.718 54.941 55.803 -0.240 0.000 0.919 2 Q CB 2.428 31.035 28.738 -0.218 0.000 1.237 2 Q HN 0.675 nan 8.270 nan 0.000 0.434 3 I N -2.127 118.183 120.570 -0.434 0.000 3.108 3 I HA 0.656 4.824 4.170 -0.004 0.000 0.312 3 I C -1.200 174.573 176.117 -0.574 0.000 1.095 3 I CA -1.233 59.730 61.300 -0.561 0.000 1.000 3 I CB 1.616 39.445 38.000 -0.284 0.000 1.229 3 I HN 0.287 nan 8.210 nan 0.000 0.454 4 F N 2.007 121.937 119.950 -0.035 0.000 2.508 4 F HA 0.732 5.258 4.527 -0.002 0.000 0.325 4 F C -0.234 175.528 175.800 -0.065 0.000 1.090 4 F CA -1.088 56.886 58.000 -0.042 0.000 0.945 4 F CB 1.976 40.954 39.000 -0.037 0.000 1.156 4 F HN 0.100 nan 8.300 nan 0.000 0.463 5 V N 2.412 122.391 119.914 0.108 0.000 2.531 5 V HA 0.389 4.507 4.120 -0.004 0.000 0.301 5 V C -0.475 175.604 176.094 -0.025 0.000 1.034 5 V CA -1.087 61.218 62.300 0.008 0.000 0.865 5 V CB 1.863 33.687 31.823 0.002 0.000 0.995 5 V HN 0.548 nan 8.190 nan 0.000 0.424 6 K N 3.762 124.089 120.400 -0.123 0.000 2.316 6 K HA 0.450 4.768 4.320 -0.004 0.000 0.289 6 K C 0.392 176.977 176.600 -0.026 0.000 1.070 6 K CA 0.011 56.239 56.287 -0.099 0.000 0.928 6 K CB 0.708 33.091 32.500 -0.196 0.000 1.039 6 K HN 0.938 nan 8.250 nan 0.000 0.480 7 T N 0.678 115.232 114.554 -0.000 0.000 2.849 7 T HA 0.249 4.597 4.350 -0.004 0.000 0.276 7 T C 1.487 176.202 174.700 0.025 0.000 0.971 7 T CA -0.731 61.377 62.100 0.014 0.000 0.949 7 T CB 0.498 69.372 68.868 0.010 0.000 1.093 7 T HN 0.479 nan 8.240 nan 0.000 0.545 8 L N 0.653 121.890 121.223 0.024 0.000 2.191 8 L HA -0.031 4.307 4.340 -0.004 0.000 0.212 8 L C 2.889 179.772 176.870 0.021 0.000 1.103 8 L CA 1.652 56.507 54.840 0.025 0.000 0.769 8 L CB -0.840 41.231 42.059 0.020 0.000 0.908 8 L HN 0.988 nan 8.230 nan 0.000 0.438 9 T N -4.079 110.485 114.554 0.016 0.000 3.129 9 T HA 0.229 4.577 4.350 -0.004 0.000 0.251 9 T C 1.425 176.133 174.700 0.013 0.000 1.117 9 T CA 0.456 62.563 62.100 0.013 0.000 1.034 9 T CB 0.491 69.365 68.868 0.009 0.000 0.968 9 T HN 0.473 nan 8.240 nan 0.000 0.526 10 G N 2.152 110.962 108.800 0.017 0.000 2.175 10 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.244 10 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.244 10 G C 0.017 174.921 174.900 0.007 0.000 0.982 10 G CA 0.150 45.261 45.100 0.017 0.000 0.641 10 G HN 0.949 nan 8.290 nan 0.000 0.527 11 K N 0.271 120.674 120.400 0.004 0.000 2.126 11 K HA 0.630 4.948 4.320 -0.004 0.000 0.257 11 K C -0.720 175.876 176.600 -0.007 0.000 1.007 11 K CA -0.179 56.106 56.287 -0.002 0.000 0.928 11 K CB 1.035 33.536 32.500 0.001 0.000 1.013 11 K HN 0.026 nan 8.250 nan 0.000 0.473 12 T N 2.641 117.186 114.554 -0.014 0.000 2.770 12 T HA 0.420 4.767 4.350 -0.004 0.000 0.283 12 T C 0.072 174.782 174.700 0.016 0.000 0.988 12 T CA -0.842 61.250 62.100 -0.013 0.000 0.957 12 T CB 0.331 69.165 68.868 -0.056 0.000 0.930 12 T HN 0.624 nan 8.240 nan 0.000 0.443 13 I N -0.133 120.464 120.570 0.046 0.000 2.693 13 I HA 0.748 4.916 4.170 -0.004 0.000 0.303 13 I C -0.626 175.567 176.117 0.127 0.000 1.025 13 I CA -0.863 60.474 61.300 0.063 0.000 1.086 13 I CB 2.265 40.287 38.000 0.036 0.000 1.268 13 I HN 0.319 nan 8.210 nan 0.000 0.440 14 T N 6.171 120.802 114.554 0.128 0.000 2.770 14 T HA 0.590 4.938 4.350 -0.004 0.000 0.283 14 T C -0.197 174.525 174.700 0.038 0.000 0.988 14 T CA -0.403 61.789 62.100 0.152 0.000 0.957 14 T CB 1.093 70.087 68.868 0.208 0.000 0.930 14 T HN 0.367 nan 8.240 nan 0.000 0.443 15 L N 2.486 123.696 121.223 -0.022 0.000 2.331 15 L HA 0.614 4.951 4.340 -0.004 0.000 0.275 15 L C 0.194 177.021 176.870 -0.071 0.000 1.022 15 L CA -1.127 53.689 54.840 -0.040 0.000 0.812 15 L CB 1.700 43.732 42.059 -0.044 0.000 1.257 15 L HN 0.476 nan 8.230 nan 0.000 0.435 16 E N 2.399 122.568 120.200 -0.051 0.000 2.200 16 E HA 0.523 4.871 4.350 -0.004 0.000 0.283 16 E C -1.052 175.515 176.600 -0.055 0.000 1.015 16 E CA -0.458 55.908 56.400 -0.057 0.000 0.819 16 E CB 1.317 30.995 29.700 -0.037 0.000 1.081 16 E HN 0.367 nan 8.360 nan 0.000 0.397 17 V N 0.779 120.654 119.914 -0.066 0.000 3.202 17 V HA 0.696 4.813 4.120 -0.004 0.000 0.306 17 V C -0.854 175.207 176.094 -0.056 0.000 1.283 17 V CA -1.006 61.259 62.300 -0.059 0.000 1.065 17 V CB 2.144 33.925 31.823 -0.071 0.000 1.079 17 V HN 0.558 nan 8.190 nan 0.000 0.448 18 E N 0.973 121.145 120.200 -0.047 0.000 2.227 18 E HA 0.490 4.837 4.350 -0.004 0.000 0.268 18 E C -2.329 174.245 176.600 -0.045 0.000 0.907 18 E CA -2.097 54.278 56.400 -0.043 0.000 0.786 18 E CB 2.268 31.949 29.700 -0.032 0.000 1.191 18 E HN 0.502 nan 8.360 nan 0.000 0.411 19 P HA -0.154 nan 4.420 nan 0.000 0.219 19 P C 1.119 178.398 177.300 -0.036 0.000 1.146 19 P CA 1.354 64.427 63.100 -0.045 0.000 0.808 19 P CB 0.262 31.938 31.700 -0.041 0.000 0.779 20 S N -2.533 113.148 115.700 -0.031 0.000 2.607 20 S HA -0.012 4.456 4.470 -0.004 0.000 0.224 20 S C 0.566 175.154 174.600 -0.021 0.000 0.969 20 S CA 0.011 58.195 58.200 -0.025 0.000 0.927 20 S CB -0.946 62.241 63.200 -0.023 0.000 0.772 20 S HN 0.026 nan 8.310 nan 0.000 0.533 21 D N 3.705 124.092 120.400 -0.022 0.000 2.424 21 D HA 0.246 4.884 4.640 -0.004 0.000 0.244 21 D C 0.687 176.983 176.300 -0.006 0.000 1.134 21 D CA 0.409 54.399 54.000 -0.017 0.000 0.881 21 D CB 1.189 41.975 40.800 -0.024 0.000 1.191 21 D HN 0.466 nan 8.370 nan 0.000 0.445 22 T N -0.611 113.943 114.554 0.001 0.000 2.860 22 T HA 0.099 4.446 4.350 -0.004 0.000 0.299 22 T C 1.724 176.437 174.700 0.021 0.000 1.045 22 T CA -0.842 61.268 62.100 0.016 0.000 1.071 22 T CB 0.691 69.568 68.868 0.015 0.000 0.985 22 T HN 0.114 nan 8.240 nan 0.000 0.537 23 I N 0.569 121.166 120.570 0.046 0.000 2.264 23 I HA -0.097 4.071 4.170 -0.004 0.000 0.248 23 I C 2.542 178.671 176.117 0.020 0.000 1.111 23 I CA 1.452 62.774 61.300 0.037 0.000 1.382 23 I CB -1.554 36.485 38.000 0.065 0.000 1.060 23 I HN 0.835 nan 8.210 nan 0.000 0.418 24 E N 1.460 121.673 120.200 0.022 0.000 2.085 24 E HA -0.252 4.096 4.350 -0.004 0.000 0.194 24 E C 2.038 178.641 176.600 0.006 0.000 0.994 24 E CA 1.497 57.906 56.400 0.014 0.000 0.801 24 E CB -0.260 29.448 29.700 0.015 0.000 0.743 24 E HN 0.302 nan 8.360 nan 0.000 0.453 25 N N -0.264 118.439 118.700 0.004 0.000 2.166 25 N HA -0.125 4.613 4.740 -0.004 0.000 0.186 25 N C 1.675 177.181 175.510 -0.007 0.000 1.019 25 N CA 1.351 54.400 53.050 -0.002 0.000 0.856 25 N CB -0.162 38.322 38.487 -0.005 0.000 0.993 25 N HN 0.124 nan 8.380 nan 0.000 0.426 26 V N 1.209 121.118 119.914 -0.008 0.000 2.343 26 V HA -0.197 3.921 4.120 -0.004 0.000 0.247 26 V C 2.314 178.403 176.094 -0.009 0.000 1.051 26 V CA 1.533 63.824 62.300 -0.015 0.000 1.036 26 V CB -0.417 31.393 31.823 -0.023 0.000 0.654 26 V HN 0.332 nan 8.190 nan 0.000 0.451 27 K N 0.313 120.711 120.400 -0.003 0.000 2.063 27 K HA -0.171 4.147 4.320 -0.004 0.000 0.208 27 K C 2.328 178.928 176.600 0.000 0.000 1.048 27 K CA 1.525 57.812 56.287 0.000 0.000 0.928 27 K CB -0.468 32.035 32.500 0.004 0.000 0.713 27 K HN 0.484 nan 8.250 nan 0.000 0.442 28 A N 1.768 124.588 122.820 -0.001 0.000 1.908 28 A HA -0.221 4.097 4.320 -0.004 0.000 0.218 28 A C 1.884 179.466 177.584 -0.003 0.000 1.181 28 A CA 1.654 53.690 52.037 -0.001 0.000 0.627 28 A CB -0.296 18.703 19.000 -0.001 0.000 0.818 28 A HN 0.211 nan 8.150 nan 0.000 0.445 29 K N -0.675 119.722 120.400 -0.006 0.000 2.155 29 K HA 0.053 4.371 4.320 -0.004 0.000 0.203 29 K C 1.706 178.304 176.600 -0.004 0.000 1.052 29 K CA 1.167 57.450 56.287 -0.007 0.000 0.948 29 K CB -0.269 32.223 32.500 -0.013 0.000 0.728 29 K HN 0.542 nan 8.250 nan 0.000 0.448 30 I N 0.986 121.555 120.570 -0.003 0.000 2.252 30 I HA -0.298 3.870 4.170 -0.004 0.000 0.245 30 I C 2.713 178.831 176.117 0.003 0.000 1.102 30 I CA 1.284 62.584 61.300 0.001 0.000 1.385 30 I CB -0.144 37.858 38.000 0.002 0.000 1.064 30 I HN 0.233 nan 8.210 nan 0.000 0.414 31 Q N 0.664 120.465 119.800 0.002 0.000 2.119 31 Q HA -0.222 4.116 4.340 -0.004 0.000 0.201 31 Q C 1.694 177.696 176.000 0.002 0.000 0.972 31 Q CA 1.558 57.363 55.803 0.003 0.000 0.847 31 Q CB 0.125 28.865 28.738 0.003 0.000 0.903 31 Q HN 0.420 nan 8.270 nan 0.000 0.433 32 D N 0.325 120.725 120.400 0.001 0.000 2.123 32 D HA -0.164 4.474 4.640 -0.004 0.000 0.196 32 D C 1.618 177.919 176.300 0.002 0.000 0.992 32 D CA 1.215 55.215 54.000 0.001 0.000 0.833 32 D CB -0.015 40.784 40.800 -0.001 0.000 0.954 32 D HN 0.045 nan 8.370 nan 0.000 0.455 33 K N 0.899 121.301 120.400 0.002 0.000 2.365 33 K HA 0.026 4.344 4.320 -0.004 0.000 0.197 33 K C 1.347 177.950 176.600 0.006 0.000 1.042 33 K CA 0.511 56.800 56.287 0.004 0.000 0.987 33 K CB 0.173 32.676 32.500 0.005 0.000 0.779 33 K HN 0.058 nan 8.250 nan 0.000 0.484 34 E N -0.489 119.714 120.200 0.005 0.000 2.489 34 E HA 0.130 4.478 4.350 -0.004 0.000 0.193 34 E C 0.571 177.173 176.600 0.005 0.000 1.057 34 E CA 0.235 56.639 56.400 0.006 0.000 0.866 34 E CB 0.235 29.939 29.700 0.006 0.000 0.916 34 E HN 0.429 nan 8.360 nan 0.000 0.500 35 G N 0.246 109.048 108.800 0.004 0.000 2.512 35 G HA2 -0.366 3.592 3.960 -0.004 0.000 0.240 35 G HA3 -0.366 3.592 3.960 -0.004 0.000 0.240 35 G C 0.909 175.811 174.900 0.003 0.000 1.246 35 G CA -0.391 44.711 45.100 0.003 0.000 0.919 35 G HN 0.338 nan 8.290 nan 0.000 0.577 36 G N 0.302 109.104 108.800 0.003 0.000 2.507 36 G HA2 0.341 4.299 3.960 -0.004 0.000 0.221 36 G HA3 0.341 4.299 3.960 -0.004 0.000 0.221 36 G C 1.961 176.863 174.900 0.003 0.000 1.119 36 G CA 2.083 47.184 45.100 0.003 0.000 0.751 36 G HN 2.783 nan 8.290 nan 0.000 0.574 37 G N -1.613 107.189 108.800 0.003 0.000 2.828 37 G HA2 0.425 4.383 3.960 -0.004 0.000 0.262 37 G HA3 0.425 4.383 3.960 -0.004 0.000 0.262 37 G C 0.828 175.730 174.900 0.004 0.000 1.033 37 G CA 0.634 45.736 45.100 0.004 0.000 1.248 37 G HN 1.909 nan 8.290 nan 0.000 0.551 38 G N -1.327 107.475 108.800 0.004 0.000 2.183 38 G HA2 0.210 4.167 3.960 -0.004 0.000 0.168 38 G HA3 0.210 4.167 3.960 -0.004 0.000 0.168 38 G C 1.595 176.497 174.900 0.003 0.000 1.008 38 G CA 1.104 46.207 45.100 0.004 0.000 0.677 38 G HN 1.979 nan 8.290 nan 0.000 0.498 39 G N 0.510 109.312 108.800 0.003 0.000 2.408 39 G HA2 0.323 4.281 3.960 -0.004 0.000 0.215 39 G HA3 0.323 4.281 3.960 -0.004 0.000 0.215 39 G C 1.580 176.482 174.900 0.003 0.000 1.156 39 G CA 1.449 46.551 45.100 0.003 0.000 0.793 39 G HN 1.264 nan 8.290 nan 0.000 0.535 40 G N -0.702 108.100 108.800 0.003 0.000 2.777 40 G HA2 0.429 4.387 3.960 -0.004 0.000 0.211 40 G HA3 0.429 4.387 3.960 -0.004 0.000 0.211 40 G C 0.816 175.718 174.900 0.004 0.000 1.149 40 G CA 1.179 46.281 45.100 0.003 0.000 0.785 40 G HN 0.854 nan 8.290 nan 0.000 0.536 41 G N -1.138 107.665 108.800 0.004 0.000 3.091 41 G HA2 0.451 4.409 3.960 -0.004 0.000 0.137 41 G HA3 0.451 4.409 3.960 -0.004 0.000 0.137 41 G C 0.382 175.284 174.900 0.004 0.000 1.180 41 G CA 0.609 45.711 45.100 0.004 0.000 1.466 41 G HN 0.607 nan 8.290 nan 0.000 0.704 42 G N -0.882 107.921 108.800 0.004 0.000 3.039 42 G HA2 0.651 4.609 3.960 -0.004 0.000 0.159 42 G HA3 0.651 4.609 3.960 -0.004 0.000 0.159 42 G C -0.281 174.622 174.900 0.005 0.000 1.284 42 G CA -0.099 45.004 45.100 0.004 0.000 0.996 42 G HN 1.670 nan 8.290 nan 0.000 0.592 43 G N -0.335 108.468 108.800 0.005 0.000 2.513 43 G HA2 0.453 4.411 3.960 -0.004 0.000 0.282 43 G HA3 0.453 4.411 3.960 -0.004 0.000 0.282 43 G C -0.938 173.966 174.900 0.006 0.000 1.397 43 G CA -0.465 44.638 45.100 0.005 0.000 1.291 43 G HN 0.383 nan 8.290 nan 0.000 0.596 44 I N 2.946 123.520 120.570 0.007 0.000 2.352 44 I HA 0.246 4.414 4.170 -0.004 0.000 0.290 44 I C -1.936 174.186 176.117 0.007 0.000 1.036 44 I CA -2.528 58.776 61.300 0.007 0.000 1.336 44 I CB 0.997 39.002 38.000 0.008 0.000 1.407 44 I HN 0.174 nan 8.210 nan 0.000 0.497 45 P HA 0.116 nan 4.420 nan 0.000 0.267 45 P C -1.929 175.376 177.300 0.007 0.000 1.200 45 P CA -0.882 62.222 63.100 0.006 0.000 0.772 45 P CB 0.013 31.716 31.700 0.006 0.000 0.855 46 P HA -0.200 nan 4.420 nan 0.000 0.216 46 P C 0.686 177.991 177.300 0.009 0.000 1.150 46 P CA 1.535 64.639 63.100 0.007 0.000 0.843 46 P CB -0.052 31.652 31.700 0.007 0.000 0.787 47 D N -1.104 119.301 120.400 0.008 0.000 2.310 47 D HA -0.108 4.530 4.640 -0.004 0.000 0.212 47 D C 1.498 177.804 176.300 0.009 0.000 0.965 47 D CA 0.903 54.908 54.000 0.009 0.000 0.879 47 D CB -0.377 40.428 40.800 0.008 0.000 0.921 47 D HN 0.360 nan 8.370 nan 0.000 0.510 48 Q N -0.119 119.686 119.800 0.008 0.000 2.246 48 Q HA 0.128 4.466 4.340 -0.004 0.000 0.202 48 Q C -0.020 175.986 176.000 0.010 0.000 0.883 48 Q CA 0.051 55.859 55.803 0.009 0.000 0.952 48 Q CB 0.549 29.292 28.738 0.008 0.000 1.078 48 Q HN 0.336 nan 8.270 nan 0.000 0.493 49 Q N -0.007 119.799 119.800 0.011 0.000 2.351 49 Q HA 0.599 4.937 4.340 -0.004 0.000 0.273 49 Q C -0.792 175.215 176.000 0.012 0.000 1.077 49 Q CA -0.590 55.221 55.803 0.012 0.000 0.843 49 Q CB 2.102 30.848 28.738 0.013 0.000 1.367 49 Q HN -0.007 nan 8.270 nan 0.000 0.449 50 R N 0.490 120.998 120.500 0.014 0.000 2.725 50 R HA 0.544 4.882 4.340 -0.004 0.000 0.277 50 R C -1.284 175.025 176.300 0.015 0.000 0.987 50 R CA -0.712 55.395 56.100 0.010 0.000 0.901 50 R CB 1.642 31.946 30.300 0.007 0.000 1.207 50 R HN 0.412 nan 8.270 nan 0.000 0.463 51 L N 3.178 124.404 121.223 0.005 0.000 2.307 51 L HA 0.528 4.866 4.340 -0.004 0.000 0.282 51 L C -0.515 176.357 176.870 0.003 0.000 1.051 51 L CA -0.819 54.028 54.840 0.012 0.000 0.804 51 L CB 1.170 43.225 42.059 -0.006 0.000 1.197 51 L HN 0.351 nan 8.230 nan 0.000 0.431 52 I N 3.027 123.633 120.570 0.060 0.000 2.509 52 I HA 0.415 4.583 4.170 -0.004 0.000 0.293 52 I C -0.833 175.392 176.117 0.180 0.000 1.020 52 I CA -0.449 60.890 61.300 0.065 0.000 1.088 52 I CB 1.698 39.731 38.000 0.055 0.000 1.267 52 I HN 0.353 nan 8.210 nan 0.000 0.430 53 F N 4.756 124.666 119.950 -0.066 0.000 2.561 53 F HA 0.666 5.191 4.527 -0.003 0.000 0.313 53 F C 0.594 176.379 175.800 -0.024 0.000 1.126 53 F CA -0.493 57.496 58.000 -0.019 0.000 0.918 53 F CB 1.852 40.819 39.000 -0.056 0.000 1.199 53 F HN 0.725 nan 8.300 nan 0.000 0.444 54 A N 3.691 126.190 122.820 -0.534 0.000 2.791 54 A HA 0.146 4.463 4.320 -0.004 0.000 0.292 54 A C 1.596 179.062 177.584 -0.196 0.000 1.487 54 A CA 1.495 53.260 52.037 -0.452 0.000 0.760 54 A CB -2.230 16.442 19.000 -0.547 0.000 1.031 54 A HN 2.738 nan 8.150 nan 0.000 0.503 55 G N -2.172 106.542 108.800 -0.143 0.000 2.155 55 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.257 55 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.257 55 G C 0.047 174.912 174.900 -0.059 0.000 0.983 55 G CA 1.167 46.210 45.100 -0.095 0.000 0.676 55 G HN 1.161 nan 8.290 nan 0.000 0.528 56 K N -0.263 120.107 120.400 -0.050 0.000 2.259 56 K HA 0.531 4.849 4.320 -0.004 0.000 0.249 56 K C -0.184 176.381 176.600 -0.057 0.000 0.942 56 K CA -1.085 55.182 56.287 -0.033 0.000 0.816 56 K CB 1.795 34.294 32.500 -0.002 0.000 1.155 56 K HN 0.155 nan 8.250 nan 0.000 0.428 57 Q N 2.379 122.151 119.800 -0.046 0.000 2.296 57 Q HA 0.239 4.577 4.340 -0.004 0.000 0.262 57 Q C -0.857 175.073 176.000 -0.118 0.000 0.981 57 Q CA 0.060 55.830 55.803 -0.056 0.000 0.905 57 Q CB 0.368 29.095 28.738 -0.018 0.000 1.186 57 Q HN 0.467 nan 8.270 nan 0.000 0.399 58 L N 3.593 124.697 121.223 -0.200 0.000 2.326 58 L HA 0.347 4.685 4.340 -0.004 0.000 0.278 58 L C 0.448 177.288 176.870 -0.049 0.000 1.092 58 L CA -0.647 53.976 54.840 -0.362 0.000 0.810 58 L CB 0.889 42.679 42.059 -0.448 0.000 1.153 58 L HN 0.515 nan 8.230 nan 0.000 0.439 59 E N 1.749 122.035 120.200 0.142 0.000 2.283 59 E HA 0.054 4.402 4.350 -0.004 0.000 0.278 59 E C -0.033 176.645 176.600 0.131 0.000 1.027 59 E CA -0.346 56.139 56.400 0.142 0.000 0.843 59 E CB 1.513 31.316 29.700 0.170 0.000 1.062 59 E HN 0.452 nan 8.360 nan 0.000 0.401 60 D N 2.185 122.629 120.400 0.073 0.000 2.218 60 D HA -0.090 4.548 4.640 -0.004 0.000 0.204 60 D C 1.577 177.911 176.300 0.057 0.000 0.976 60 D CA 1.011 55.045 54.000 0.056 0.000 0.853 60 D CB 0.035 40.856 40.800 0.034 0.000 0.939 60 D HN 0.665 nan 8.370 nan 0.000 0.481 61 G N -0.290 108.545 108.800 0.058 0.000 2.813 61 G HA2 -0.067 3.890 3.960 -0.004 0.000 0.209 61 G HA3 -0.067 3.890 3.960 -0.004 0.000 0.209 61 G C 0.945 175.868 174.900 0.037 0.000 1.150 61 G CA -0.112 45.012 45.100 0.040 0.000 0.785 61 G HN 0.042 nan 8.290 nan 0.000 0.535 62 R N 0.076 120.619 120.500 0.072 0.000 2.608 62 R HA 0.499 4.836 4.340 -0.004 0.000 0.255 62 R C 0.239 176.576 176.300 0.061 0.000 1.086 62 R CA -0.143 55.980 56.100 0.039 0.000 1.125 62 R CB 0.586 30.903 30.300 0.030 0.000 1.193 62 R HN 0.209 nan 8.270 nan 0.000 0.553 63 T N -2.710 111.844 114.554 0.000 0.000 2.948 63 T HA 0.339 4.687 4.350 -0.004 0.000 0.285 63 T C 1.712 176.448 174.700 0.059 0.000 1.019 63 T CA -0.880 61.229 62.100 0.015 0.000 1.013 63 T CB 0.885 69.737 68.868 -0.026 0.000 1.117 63 T HN 0.403 nan 8.240 nan 0.000 0.533 64 L N 0.902 122.147 121.223 0.036 0.000 2.012 64 L HA -0.105 4.233 4.340 -0.004 0.000 0.210 64 L C 3.139 180.006 176.870 -0.004 0.000 1.073 64 L CA 1.778 56.627 54.840 0.015 0.000 0.748 64 L CB -0.760 41.268 42.059 -0.053 0.000 0.891 64 L HN 0.895 nan 8.230 nan 0.000 0.431 65 S N -0.449 115.232 115.700 -0.031 0.000 2.382 65 S HA -0.210 4.257 4.470 -0.004 0.000 0.228 65 S C 1.609 176.168 174.600 -0.067 0.000 1.027 65 S CA 1.527 59.701 58.200 -0.043 0.000 0.991 65 S CB -0.292 62.882 63.200 -0.044 0.000 0.823 65 S HN 0.402 nan 8.310 nan 0.000 0.469 66 D N -0.141 120.180 120.400 -0.132 0.000 2.221 66 D HA -0.077 4.561 4.640 -0.004 0.000 0.204 66 D C 0.623 176.706 176.300 -0.362 0.000 0.982 66 D CA 1.089 54.921 54.000 -0.281 0.000 0.857 66 D CB -0.199 40.325 40.800 -0.459 0.000 0.934 66 D HN 0.588 nan 8.370 nan 0.000 0.475 67 Y N 0.164 120.463 120.300 -0.002 0.000 2.524 67 Y HA 0.163 4.712 4.550 -0.002 0.000 0.266 67 Y C 0.370 176.300 175.900 0.050 0.000 1.180 67 Y CA -0.526 57.598 58.100 0.041 0.000 1.244 67 Y CB -0.138 38.348 38.460 0.044 0.000 1.125 67 Y HN -0.177 nan 8.280 nan 0.000 0.524 68 N N 0.443 119.199 118.700 0.094 0.000 2.754 68 N HA -0.215 4.523 4.740 -0.004 0.000 0.248 68 N C -0.673 174.851 175.510 0.023 0.000 1.093 68 N CA 0.713 53.807 53.050 0.074 0.000 0.699 68 N CB -1.693 36.871 38.487 0.128 0.000 1.016 68 N HN 0.388 nan 8.380 nan 0.000 0.552 69 I N 1.046 121.548 120.570 -0.113 0.000 2.396 69 I HA 0.035 4.203 4.170 -0.004 0.000 0.289 69 I C 0.941 176.957 176.117 -0.168 0.000 1.056 69 I CA 0.115 61.220 61.300 -0.325 0.000 1.365 69 I CB 0.630 38.331 38.000 -0.499 0.000 1.407 69 I HN -0.059 nan 8.210 nan 0.000 0.509 70 Q N 5.800 125.527 119.800 -0.121 0.000 2.333 70 Q HA 0.365 4.703 4.340 -0.004 0.000 0.266 70 Q C -0.476 175.471 176.000 -0.090 0.000 1.053 70 Q CA -1.094 54.670 55.803 -0.065 0.000 0.890 70 Q CB 1.691 30.426 28.738 -0.004 0.000 1.337 70 Q HN 0.524 nan 8.270 nan 0.000 0.474 71 K N 0.196 120.550 120.400 -0.077 0.000 2.485 71 K HA -0.038 4.280 4.320 -0.004 0.000 0.277 71 K C -0.365 176.166 176.600 -0.115 0.000 0.990 71 K CA 0.410 56.629 56.287 -0.113 0.000 0.994 71 K CB 0.398 32.852 32.500 -0.077 0.000 0.906 71 K HN 0.628 nan 8.250 nan 0.000 0.488 72 E N -0.413 119.624 120.200 -0.271 0.000 3.496 72 E HA -0.198 4.150 4.350 -0.004 0.000 0.300 72 E C -0.781 175.803 176.600 -0.026 0.000 0.877 72 E CA 0.842 57.061 56.400 -0.301 0.000 1.050 72 E CB -1.271 28.477 29.700 0.079 0.000 1.532 72 E HN 0.734 nan 8.360 nan 0.000 0.447 73 S N 0.541 116.209 115.700 -0.054 0.000 2.573 73 S HA 0.205 4.673 4.470 -0.004 0.000 0.277 73 S C 0.307 175.001 174.600 0.157 0.000 1.346 73 S CA 0.133 58.399 58.200 0.109 0.000 1.034 73 S CB 1.162 64.349 63.200 -0.021 0.000 0.879 73 S HN 0.150 nan 8.310 nan 0.000 0.528 74 T N 3.307 118.043 114.554 0.302 0.000 2.779 74 T HA 0.499 4.847 4.350 -0.004 0.000 0.280 74 T C -0.275 174.555 174.700 0.216 0.000 0.987 74 T CA -0.495 61.747 62.100 0.238 0.000 0.966 74 T CB 0.332 69.314 68.868 0.190 0.000 0.933 74 T HN 0.323 nan 8.240 nan 0.000 0.442 75 L N 2.896 124.166 121.223 0.078 0.000 2.334 75 L HA 0.590 4.928 4.340 -0.004 0.000 0.270 75 L C -0.347 176.467 176.870 -0.094 0.000 1.018 75 L CA -1.100 53.802 54.840 0.103 0.000 0.811 75 L CB 1.129 43.212 42.059 0.041 0.000 1.271 75 L HN 0.659 nan 8.230 nan 0.000 0.443 76 H N 1.159 120.279 119.070 0.083 0.000 2.505 76 H HA 0.427 4.981 4.556 -0.004 0.000 0.338 76 H C -0.852 174.494 175.328 0.030 0.000 1.057 76 H CA -0.550 55.528 56.048 0.050 0.000 1.202 76 H CB 1.906 31.691 29.762 0.038 0.000 1.466 76 H HN 0.236 nan 8.280 nan 0.000 0.499 77 L N 4.899 126.184 121.223 0.105 0.000 2.276 77 L HA 0.453 4.791 4.340 -0.004 0.000 0.286 77 L C -0.493 176.419 176.870 0.071 0.000 1.061 77 L CA -0.308 54.572 54.840 0.067 0.000 0.807 77 L CB 0.436 42.517 42.059 0.037 0.000 1.177 77 L HN 0.578 nan 8.230 nan 0.000 0.429 78 V N 2.890 122.835 119.914 0.052 0.000 3.141 78 V HA 0.589 4.707 4.120 -0.004 0.000 0.312 78 V C -0.339 175.769 176.094 0.024 0.000 1.157 78 V CA -1.190 61.133 62.300 0.038 0.000 1.041 78 V CB 1.837 33.679 31.823 0.031 0.000 1.071 78 V HN 0.589 nan 8.190 nan 0.000 0.441 79 L N 1.829 123.063 121.223 0.018 0.000 2.371 79 L HA 0.547 4.885 4.340 -0.004 0.000 0.272 79 L C 0.707 177.583 176.870 0.010 0.000 1.124 79 L CA -0.260 54.588 54.840 0.013 0.000 0.816 79 L CB 1.144 43.209 42.059 0.011 0.000 1.129 79 L HN 0.849 nan 8.230 nan 0.000 0.448 80 R N 0.000 120.506 120.500 0.009 0.000 2.786 80 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 80 R CA 0.000 56.105 56.100 0.008 0.000 0.921 80 R CB 0.000 30.305 30.300 0.008 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535