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 2gj2_1_D DATA FIRST_RESID 2 DATA SEQUENCE ATFQTDADFL LVGDDTSRYE EVMKTFDTVE AVRKSDLDDR VYMVCLKQGS DATA SEQUENCE TFVLNGGIEE LRLLTGDSTL EIQPMIVPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.616 177.584 0.054 0.000 1.274 2 A CA 0.000 52.056 52.037 0.032 0.000 0.836 2 A CB 0.000 19.013 19.000 0.021 0.000 0.831 3 T N 1.793 116.368 114.554 0.036 0.000 2.765 3 T HA 0.257 4.607 4.350 0.000 0.000 0.275 3 T C -0.540 174.197 174.700 0.062 0.000 1.007 3 T CA 1.180 63.299 62.100 0.032 0.000 1.175 3 T CB -0.539 68.322 68.868 -0.011 0.000 0.993 3 T HN 0.464 nan 8.240 nan 0.000 0.510 4 F N 3.605 123.521 119.950 -0.057 0.000 2.458 4 F HA 0.481 5.008 4.527 0.000 0.000 0.336 4 F C -0.033 175.733 175.800 -0.056 0.000 1.114 4 F CA -0.856 57.108 58.000 -0.061 0.000 0.987 4 F CB 1.335 40.292 39.000 -0.072 0.000 1.130 4 F HN 0.420 nan 8.300 nan 0.000 0.458 5 Q N 3.846 122.971 119.800 -1.125 0.000 2.315 5 Q HA 0.433 4.773 4.340 0.000 0.000 0.273 5 Q C -1.454 174.061 176.000 -0.808 0.000 1.053 5 Q CA -0.860 54.505 55.803 -0.730 0.000 0.817 5 Q CB 2.593 31.116 28.738 -0.358 0.000 1.326 5 Q HN 0.770 nan 8.270 nan 0.000 0.423 6 T N 0.714 115.023 114.554 -0.408 0.000 3.097 6 T HA 0.198 4.548 4.350 0.000 0.000 0.332 6 T C -1.122 173.589 174.700 0.018 0.000 1.269 6 T CA -0.436 61.551 62.100 -0.188 0.000 1.076 6 T CB 1.055 69.851 68.868 -0.121 0.000 1.209 6 T HN 0.428 nan 8.240 nan 0.000 0.474 7 D N 2.233 122.646 120.400 0.022 0.000 2.342 7 D HA 0.492 5.132 4.640 0.000 0.000 0.221 7 D C 0.351 176.699 176.300 0.080 0.000 1.101 7 D CA 0.255 54.287 54.000 0.054 0.000 0.837 7 D CB 0.688 41.502 40.800 0.023 0.000 0.938 7 D HN 0.687 nan 8.370 nan 0.000 0.508 8 A N -0.109 122.783 122.820 0.120 0.000 2.479 8 A HA 0.484 4.805 4.320 0.000 0.000 0.296 8 A C -0.415 177.288 177.584 0.198 0.000 1.121 8 A CA -0.739 51.372 52.037 0.123 0.000 0.743 8 A CB 1.421 20.479 19.000 0.096 0.000 1.323 8 A HN -0.170 nan 8.150 nan 0.000 0.415 9 D N -0.303 120.152 120.400 0.092 0.000 2.341 9 D HA 0.483 5.123 4.640 0.000 0.000 0.235 9 D C -0.411 175.967 176.300 0.130 0.000 1.265 9 D CA 1.379 55.369 54.000 -0.017 0.000 0.888 9 D CB 0.061 40.829 40.800 -0.054 0.000 1.192 9 D HN 0.516 nan 8.370 nan 0.000 0.462 10 F N -2.480 117.430 119.950 -0.066 0.000 2.719 10 F HA 0.449 4.976 4.527 0.000 0.000 0.309 10 F C -1.680 174.077 175.800 -0.072 0.000 1.138 10 F CA -1.301 56.662 58.000 -0.062 0.000 0.943 10 F CB 0.507 39.466 39.000 -0.069 0.000 1.304 10 F HN 0.050 nan 8.300 nan 0.000 0.445 11 L N 2.695 124.037 121.223 0.199 0.000 2.357 11 L HA 0.590 4.930 4.340 0.000 0.000 0.273 11 L C -0.649 176.321 176.870 0.166 0.000 1.080 11 L CA -0.782 54.130 54.840 0.120 0.000 0.803 11 L CB 1.517 43.630 42.059 0.090 0.000 1.174 11 L HN 0.619 nan 8.230 nan 0.000 0.443 12 L N 3.467 124.772 121.223 0.137 0.000 2.349 12 L HA 0.592 4.932 4.340 0.000 0.000 0.278 12 L C -0.928 176.057 176.870 0.191 0.000 0.996 12 L CA -0.728 54.162 54.840 0.082 0.000 0.825 12 L CB 1.985 44.011 42.059 -0.055 0.000 1.243 12 L HN 0.312 nan 8.230 nan 0.000 0.412 13 V N 0.979 120.981 119.914 0.147 0.000 2.680 13 V HA 1.018 5.138 4.120 0.000 0.000 0.309 13 V C 0.125 176.344 176.094 0.208 0.000 1.052 13 V CA -0.573 61.833 62.300 0.178 0.000 0.908 13 V CB 1.557 33.435 31.823 0.091 0.000 1.001 13 V HN 0.871 nan 8.190 nan 0.000 0.431 14 G N 1.356 110.274 108.800 0.196 0.000 2.547 14 G HA2 0.441 4.401 3.960 0.000 0.000 0.291 14 G HA3 0.441 4.401 3.960 0.000 0.000 0.291 14 G C -0.725 174.195 174.900 0.035 0.000 1.471 14 G CA -0.129 45.068 45.100 0.162 0.000 0.798 14 G HN 0.635 nan 8.290 nan 0.000 0.504 15 D N -1.226 119.184 120.400 0.016 0.000 2.349 15 D HA 0.133 4.773 4.640 0.000 0.000 0.215 15 D C 0.043 176.308 176.300 -0.059 0.000 1.016 15 D CA 0.672 54.663 54.000 -0.016 0.000 0.870 15 D CB 0.451 41.250 40.800 -0.002 0.000 0.917 15 D HN 0.306 nan 8.370 nan 0.000 0.524 16 D N -0.878 119.459 120.400 -0.104 0.000 2.472 16 D HA 0.056 4.696 4.640 0.000 0.000 0.248 16 D C 0.282 176.361 176.300 -0.367 0.000 1.271 16 D CA -0.252 53.656 54.000 -0.153 0.000 0.888 16 D CB 0.394 41.157 40.800 -0.063 0.000 1.337 16 D HN -0.061 nan 8.370 nan 0.000 0.526 17 T N -1.166 113.033 114.554 -0.591 0.000 3.219 17 T HA 0.056 4.406 4.350 0.000 0.000 0.249 17 T C 1.596 175.938 174.700 -0.596 0.000 1.099 17 T CA 0.145 61.522 62.100 -1.206 0.000 0.988 17 T CB -0.002 68.245 68.868 -1.035 0.000 0.999 17 T HN 0.086 nan 8.240 nan 0.000 0.550 18 S N 2.197 117.736 115.700 -0.267 0.000 2.381 18 S HA -0.179 4.291 4.470 0.000 0.000 0.230 18 S C 1.878 176.456 174.600 -0.037 0.000 1.052 18 S CA 1.500 59.641 58.200 -0.099 0.000 1.068 18 S CB -0.289 62.881 63.200 -0.050 0.000 0.918 18 S HN 0.594 nan 8.310 nan 0.000 0.448 19 R N -0.769 119.732 120.500 0.002 0.000 2.393 19 R HA 0.146 4.487 4.340 0.000 0.000 0.244 19 R C 1.126 177.518 176.300 0.154 0.000 0.920 19 R CA -0.107 56.040 56.100 0.079 0.000 1.076 19 R CB -0.058 30.292 30.300 0.083 0.000 1.119 19 R HN 0.292 nan 8.270 nan 0.000 0.524 20 Y N 1.213 121.416 120.300 -0.163 0.000 2.053 20 Y HA -0.292 4.259 4.550 0.000 0.000 0.277 20 Y C 2.134 177.950 175.900 -0.140 0.000 1.159 20 Y CA 1.720 59.658 58.100 -0.269 0.000 1.125 20 Y CB -0.595 37.413 38.460 -0.753 0.000 0.969 20 Y HN 0.220 nan 8.280 nan 0.000 0.492 21 E N -0.060 120.207 120.200 0.111 0.000 2.118 21 E HA -0.260 4.090 4.350 0.000 0.000 0.195 21 E C 2.221 178.905 176.600 0.141 0.000 0.992 21 E CA 1.385 57.900 56.400 0.192 0.000 0.804 21 E CB -0.111 29.752 29.700 0.272 0.000 0.741 21 E HN 0.574 nan 8.360 nan 0.000 0.458 22 E N -0.183 120.088 120.200 0.119 0.000 2.072 22 E HA -0.150 4.200 4.350 0.000 0.000 0.190 22 E C 2.202 178.866 176.600 0.107 0.000 0.982 22 E CA 1.324 57.783 56.400 0.098 0.000 0.803 22 E CB 0.179 29.925 29.700 0.077 0.000 0.755 22 E HN 0.294 nan 8.360 nan 0.000 0.453 23 V N -1.001 118.991 119.914 0.131 0.000 2.649 23 V HA -0.120 4.000 4.120 0.000 0.000 0.248 23 V C 2.080 178.359 176.094 0.309 0.000 1.054 23 V CA 0.722 63.123 62.300 0.169 0.000 1.073 23 V CB -0.107 31.825 31.823 0.182 0.000 0.699 23 V HN 0.157 nan 8.190 nan 0.000 0.463 24 M N 0.974 120.746 119.600 0.287 0.000 2.108 24 M HA -0.112 4.368 4.480 0.000 0.000 0.261 24 M C 2.136 178.678 176.300 0.405 0.000 1.066 24 M CA 1.837 57.363 55.300 0.377 0.000 1.107 24 M CB -1.344 31.340 32.600 0.139 0.000 1.356 24 M HN 0.397 nan 8.290 nan 0.000 0.406 25 K N -0.127 120.407 120.400 0.224 0.000 2.442 25 K HA -0.100 4.220 4.320 0.000 0.000 0.199 25 K C 1.748 178.422 176.600 0.124 0.000 1.044 25 K CA 1.573 57.955 56.287 0.159 0.000 0.941 25 K CB -0.416 32.145 32.500 0.102 0.000 0.759 25 K HN 0.567 nan 8.250 nan 0.000 0.472 26 T N -1.576 113.029 114.554 0.085 0.000 3.055 26 T HA -0.004 4.346 4.350 0.000 0.000 0.265 26 T C 0.384 174.938 174.700 -0.245 0.000 1.111 26 T CA 0.099 62.123 62.100 -0.127 0.000 1.118 26 T CB -0.199 68.501 68.868 -0.281 0.000 0.909 26 T HN -0.120 nan 8.240 nan 0.000 0.501 27 F N 2.718 122.737 119.950 0.115 0.000 2.424 27 F HA 0.379 4.907 4.527 0.000 0.000 0.356 27 F C 1.082 176.953 175.800 0.118 0.000 1.110 27 F CA -1.465 56.615 58.000 0.135 0.000 1.161 27 F CB 0.863 40.036 39.000 0.288 0.000 1.115 27 F HN -0.064 nan 8.300 nan 0.000 0.507 28 D N 0.546 121.058 120.400 0.187 0.000 2.221 28 D HA -0.155 4.486 4.640 0.000 0.000 0.204 28 D C 2.161 178.561 176.300 0.166 0.000 0.982 28 D CA 1.857 55.938 54.000 0.135 0.000 0.857 28 D CB -0.380 40.468 40.800 0.080 0.000 0.934 28 D HN 0.593 nan 8.370 nan 0.000 0.475 29 T N -1.708 112.990 114.554 0.239 0.000 3.163 29 T HA 0.053 4.403 4.350 0.000 0.000 0.260 29 T C 0.930 175.759 174.700 0.214 0.000 1.156 29 T CA -0.081 62.157 62.100 0.230 0.000 1.072 29 T CB -0.029 69.020 68.868 0.302 0.000 0.937 29 T HN -0.164 nan 8.240 nan 0.000 0.528 30 V N 2.207 122.252 119.914 0.218 0.000 2.364 30 V HA 0.245 4.365 4.120 0.000 0.000 0.272 30 V C 1.437 177.576 176.094 0.075 0.000 1.036 30 V CA -0.608 61.767 62.300 0.125 0.000 0.880 30 V CB 1.224 33.132 31.823 0.140 0.000 0.991 30 V HN 0.410 nan 8.190 nan 0.000 0.460 31 E N 3.930 124.150 120.200 0.033 0.000 2.015 31 E HA 0.083 4.433 4.350 0.000 0.000 0.191 31 E C 0.678 177.287 176.600 0.014 0.000 0.991 31 E CA 1.309 57.722 56.400 0.022 0.000 0.802 31 E CB 0.346 30.049 29.700 0.006 0.000 0.759 31 E HN 0.826 nan 8.360 nan 0.000 0.447 32 A N -0.550 122.263 122.820 -0.012 0.000 2.602 32 A HA 0.579 4.899 4.320 0.000 0.000 0.290 32 A C -1.561 176.003 177.584 -0.033 0.000 1.114 32 A CA -0.642 51.389 52.037 -0.010 0.000 0.683 32 A CB 2.040 21.033 19.000 -0.012 0.000 1.281 32 A HN 0.010 nan 8.150 nan 0.000 0.416 33 V N 0.940 120.855 119.914 0.001 0.000 2.686 33 V HA 0.617 4.737 4.120 0.000 0.000 0.306 33 V C -0.505 175.604 176.094 0.025 0.000 1.065 33 V CA -0.552 61.764 62.300 0.028 0.000 0.894 33 V CB 1.800 33.691 31.823 0.113 0.000 1.004 33 V HN 0.909 nan 8.190 nan 0.000 0.424 34 R N 2.888 123.374 120.500 -0.023 0.000 2.686 34 R HA 0.634 4.974 4.340 0.000 0.000 0.286 34 R C -0.925 175.185 176.300 -0.316 0.000 0.969 34 R CA -0.953 55.075 56.100 -0.120 0.000 0.898 34 R CB 2.884 33.125 30.300 -0.098 0.000 1.183 34 R HN 0.631 nan 8.270 nan 0.000 0.456 35 K N 1.408 121.526 120.400 -0.470 0.000 2.206 35 K HA 0.216 4.537 4.320 0.000 0.000 0.264 35 K C -0.350 176.029 176.600 -0.369 0.000 0.967 35 K CA -0.335 55.486 56.287 -0.777 0.000 0.844 35 K CB 1.901 33.837 32.500 -0.940 0.000 1.099 35 K HN 0.538 nan 8.250 nan 0.000 0.441 36 S N 2.782 118.317 115.700 -0.274 0.000 2.549 36 S HA -0.010 4.460 4.470 0.000 0.000 0.286 36 S C 0.439 174.965 174.600 -0.123 0.000 1.314 36 S CA -0.128 57.988 58.200 -0.140 0.000 1.062 36 S CB 0.432 63.586 63.200 -0.078 0.000 0.865 36 S HN 0.682 nan 8.310 nan 0.000 0.498 37 D N 3.514 123.862 120.400 -0.087 0.000 2.348 37 D HA 0.021 4.662 4.640 0.000 0.000 0.211 37 D C 1.278 177.550 176.300 -0.047 0.000 0.998 37 D CA 0.372 54.332 54.000 -0.067 0.000 0.873 37 D CB 0.245 41.012 40.800 -0.055 0.000 0.925 37 D HN 0.400 nan 8.370 nan 0.000 0.524 38 L N 0.232 121.430 121.223 -0.042 0.000 2.408 38 L HA 0.134 4.474 4.340 0.000 0.000 0.215 38 L C 0.004 176.862 176.870 -0.021 0.000 1.081 38 L CA 0.819 55.642 54.840 -0.027 0.000 0.840 38 L CB 0.663 42.708 42.059 -0.022 0.000 1.002 38 L HN -0.228 nan 8.230 nan 0.000 0.468 39 D N -1.796 118.590 120.400 -0.023 0.000 2.616 39 D HA 0.104 4.744 4.640 0.000 0.000 0.238 39 D C -0.018 176.281 176.300 -0.002 0.000 1.354 39 D CA -0.164 53.831 54.000 -0.008 0.000 0.970 39 D CB 1.533 42.335 40.800 0.003 0.000 1.369 39 D HN -0.117 nan 8.370 nan 0.000 0.585 40 D N 1.620 122.022 120.400 0.003 0.000 2.265 40 D HA -0.105 4.535 4.640 0.000 0.000 0.208 40 D C 1.544 177.887 176.300 0.071 0.000 0.977 40 D CA 1.164 55.178 54.000 0.024 0.000 0.871 40 D CB 0.429 41.233 40.800 0.007 0.000 0.925 40 D HN 0.312 nan 8.370 nan 0.000 0.485 41 R N -0.694 119.839 120.500 0.054 0.000 2.236 41 R HA 0.089 4.430 4.340 0.000 0.000 0.208 41 R C 0.065 176.470 176.300 0.175 0.000 1.036 41 R CA 0.272 56.413 56.100 0.069 0.000 1.001 41 R CB 0.246 30.575 30.300 0.048 0.000 0.896 41 R HN 0.013 nan 8.270 nan 0.000 0.464 42 V N 1.262 121.284 119.914 0.179 0.000 2.370 42 V HA 0.292 4.412 4.120 0.000 0.000 0.279 42 V C -0.853 175.398 176.094 0.262 0.000 1.029 42 V CA -0.791 61.633 62.300 0.206 0.000 0.870 42 V CB 0.628 32.502 31.823 0.085 0.000 0.984 42 V HN -0.001 nan 8.190 nan 0.000 0.451 43 Y N 2.687 123.035 120.300 0.079 0.000 2.536 43 Y HA 0.814 5.365 4.550 0.000 0.000 0.347 43 Y C 0.450 176.341 175.900 -0.016 0.000 1.000 43 Y CA -0.824 57.306 58.100 0.051 0.000 1.051 43 Y CB 2.323 40.858 38.460 0.124 0.000 1.259 43 Y HN 0.638 nan 8.280 nan 0.000 0.468 44 M N 1.780 121.414 119.600 0.057 0.000 2.294 44 M HA 0.743 5.224 4.480 0.000 0.000 0.335 44 M C -1.627 174.576 176.300 -0.162 0.000 1.079 44 M CA -0.875 54.390 55.300 -0.059 0.000 0.982 44 M CB 0.837 33.395 32.600 -0.070 0.000 1.651 44 M HN 0.420 nan 8.290 nan 0.000 0.437 45 V N 3.274 122.937 119.914 -0.418 0.000 2.334 45 V HA 0.436 4.556 4.120 0.000 0.000 0.281 45 V C -0.031 175.717 176.094 -0.577 0.000 1.016 45 V CA -1.041 60.881 62.300 -0.630 0.000 0.832 45 V CB 0.953 31.968 31.823 -1.346 0.000 0.999 45 V HN 1.170 nan 8.190 nan 0.000 0.439 46 C N 7.357 126.475 119.300 -0.303 0.000 2.388 46 C HA 0.670 5.130 4.460 0.000 0.000 0.362 46 C C -0.039 174.860 174.990 -0.153 0.000 1.266 46 C CA -0.570 58.334 59.018 -0.191 0.000 2.028 46 C CB -0.446 27.233 27.740 -0.102 0.000 2.440 46 C HN 0.834 nan 8.230 nan 0.000 0.547 47 L N 5.208 126.379 121.223 -0.086 0.000 2.334 47 L HA 0.468 4.808 4.340 0.000 0.000 0.272 47 L C 0.361 177.249 176.870 0.030 0.000 1.020 47 L CA -0.667 54.174 54.840 0.002 0.000 0.812 47 L CB 1.157 43.259 42.059 0.072 0.000 1.264 47 L HN 0.715 nan 8.230 nan 0.000 0.439 48 K N 1.214 121.649 120.400 0.058 0.000 2.440 48 K HA -0.022 4.299 4.320 0.000 0.000 0.270 48 K C -0.051 176.576 176.600 0.045 0.000 0.980 48 K CA 0.102 56.419 56.287 0.049 0.000 0.953 48 K CB 0.317 32.854 32.500 0.061 0.000 0.925 48 K HN 0.473 nan 8.250 nan 0.000 0.497 49 Q N 0.506 120.325 119.800 0.033 0.000 2.274 49 Q HA -0.018 4.322 4.340 0.000 0.000 0.280 49 Q C 0.784 176.803 176.000 0.033 0.000 1.047 49 Q CA 1.151 56.972 55.803 0.029 0.000 0.907 49 Q CB 0.204 28.955 28.738 0.021 0.000 1.171 49 Q HN 0.833 nan 8.270 nan 0.000 0.381 50 G N 2.701 111.521 108.800 0.034 0.000 2.184 50 G HA2 -0.295 3.666 3.960 0.000 0.000 0.264 50 G HA3 -0.295 3.666 3.960 0.000 0.000 0.264 50 G C 0.165 175.090 174.900 0.041 0.000 0.975 50 G CA 0.371 45.490 45.100 0.032 0.000 0.642 50 G HN 0.617 nan 8.290 nan 0.000 0.536 51 S N -0.098 115.636 115.700 0.057 0.000 2.614 51 S HA 0.621 5.091 4.470 0.000 0.000 0.265 51 S C 0.321 174.975 174.600 0.090 0.000 1.303 51 S CA 0.557 58.801 58.200 0.074 0.000 1.000 51 S CB 1.371 64.629 63.200 0.097 0.000 0.935 51 S HN 0.418 nan 8.310 nan 0.000 0.551 52 T N 2.277 116.887 114.554 0.094 0.000 2.847 52 T HA 0.347 4.697 4.350 0.000 0.000 0.291 52 T C -0.915 173.870 174.700 0.142 0.000 0.998 52 T CA -0.356 61.801 62.100 0.095 0.000 0.967 52 T CB 0.274 69.158 68.868 0.027 0.000 0.954 52 T HN 0.428 nan 8.240 nan 0.000 0.441 53 F N 5.054 125.033 119.950 0.048 0.000 2.438 53 F HA 0.612 5.139 4.527 0.000 0.000 0.356 53 F C -0.164 175.622 175.800 -0.023 0.000 1.099 53 F CA -0.318 57.726 58.000 0.072 0.000 1.185 53 F CB 0.533 39.648 39.000 0.192 0.000 1.115 53 F HN 0.323 nan 8.300 nan 0.000 0.526 54 V N 8.271 127.931 119.914 -0.423 0.000 2.686 54 V HA 0.542 4.662 4.120 0.000 0.000 0.306 54 V C -1.738 174.135 176.094 -0.369 0.000 1.065 54 V CA -0.769 61.352 62.300 -0.298 0.000 0.894 54 V CB 1.975 33.702 31.823 -0.160 0.000 1.004 54 V HN 0.737 nan 8.190 nan 0.000 0.424 55 L N 6.149 127.263 121.223 -0.180 0.000 2.318 55 L HA 0.518 4.858 4.340 0.000 0.000 0.277 55 L C 0.884 177.747 176.870 -0.012 0.000 1.008 55 L CA -0.441 54.349 54.840 -0.084 0.000 0.846 55 L CB 1.452 43.523 42.059 0.021 0.000 1.220 55 L HN 0.761 nan 8.230 nan 0.000 0.423 56 N N 2.083 120.771 118.700 -0.019 0.000 2.223 56 N HA -0.126 4.615 4.740 0.000 0.000 0.185 56 N C 1.811 177.327 175.510 0.010 0.000 1.016 56 N CA 1.251 54.296 53.050 -0.008 0.000 0.863 56 N CB 0.098 38.578 38.487 -0.011 0.000 0.983 56 N HN 0.766 nan 8.380 nan 0.000 0.429 57 G N -0.596 108.216 108.800 0.019 0.000 2.813 57 G HA2 0.392 4.352 3.960 0.000 0.000 0.209 57 G HA3 0.392 4.352 3.960 0.000 0.000 0.209 57 G C 0.682 175.600 174.900 0.029 0.000 1.150 57 G CA 0.246 45.360 45.100 0.023 0.000 0.785 57 G HN 0.557 nan 8.290 nan 0.000 0.535 58 G N -0.147 108.682 108.800 0.047 0.000 2.782 58 G HA2 -0.248 3.713 3.960 0.000 0.000 0.228 58 G HA3 -0.248 3.713 3.960 0.000 0.000 0.228 58 G C 0.919 175.827 174.900 0.013 0.000 1.372 58 G CA -0.274 44.865 45.100 0.064 0.000 0.862 58 G HN 0.301 nan 8.290 nan 0.000 0.547 59 I N 0.486 121.023 120.570 -0.055 0.000 2.236 59 I HA -0.272 3.898 4.170 0.000 0.000 0.249 59 I C 2.687 178.759 176.117 -0.076 0.000 1.102 59 I CA 2.539 63.750 61.300 -0.148 0.000 1.365 59 I CB -0.371 37.514 38.000 -0.192 0.000 1.051 59 I HN 0.704 nan 8.210 nan 0.000 0.420 60 E N 0.575 120.752 120.200 -0.037 0.000 2.085 60 E HA -0.289 4.061 4.350 0.000 0.000 0.194 60 E C 1.987 178.588 176.600 0.002 0.000 0.994 60 E CA 1.477 57.868 56.400 -0.015 0.000 0.801 60 E CB -0.264 29.433 29.700 -0.005 0.000 0.743 60 E HN 0.533 nan 8.360 nan 0.000 0.453 61 E N 0.111 120.320 120.200 0.015 0.000 2.077 61 E HA -0.197 4.153 4.350 0.000 0.000 0.193 61 E C 1.818 178.452 176.600 0.057 0.000 0.989 61 E CA 0.702 57.127 56.400 0.041 0.000 0.800 61 E CB -0.030 29.703 29.700 0.055 0.000 0.746 61 E HN 0.161 nan 8.360 nan 0.000 0.452 62 L N 1.070 122.315 121.223 0.035 0.000 2.156 62 L HA -0.039 4.302 4.340 0.000 0.000 0.208 62 L C 2.268 179.133 176.870 -0.008 0.000 1.095 62 L CA 1.410 56.265 54.840 0.025 0.000 0.770 62 L CB -0.218 41.811 42.059 -0.050 0.000 0.914 62 L HN 0.028 nan 8.230 nan 0.000 0.439 63 R N -1.310 119.180 120.500 -0.016 0.000 2.115 63 R HA -0.071 4.269 4.340 0.000 0.000 0.230 63 R C 2.113 178.428 176.300 0.026 0.000 1.111 63 R CA 1.147 57.247 56.100 -0.001 0.000 0.976 63 R CB -0.224 30.072 30.300 -0.005 0.000 0.870 63 R HN 0.350 nan 8.270 nan 0.000 0.445 64 L N 0.135 121.375 121.223 0.028 0.000 2.068 64 L HA -0.108 4.232 4.340 0.000 0.000 0.204 64 L C 2.237 179.133 176.870 0.044 0.000 1.076 64 L CA 0.945 55.805 54.840 0.033 0.000 0.753 64 L CB -0.361 41.715 42.059 0.028 0.000 0.910 64 L HN 0.167 nan 8.230 nan 0.000 0.439 65 L N -0.778 120.480 121.223 0.059 0.000 2.079 65 L HA -0.223 4.117 4.340 0.000 0.000 0.210 65 L C 2.579 179.494 176.870 0.076 0.000 1.081 65 L CA 1.627 56.511 54.840 0.072 0.000 0.752 65 L CB -0.616 41.513 42.059 0.117 0.000 0.896 65 L HN 0.259 nan 8.230 nan 0.000 0.433 66 T N -1.603 112.998 114.554 0.078 0.000 3.054 66 T HA 0.117 4.467 4.350 0.000 0.000 0.259 66 T C 1.354 176.118 174.700 0.106 0.000 1.092 66 T CA 0.910 63.076 62.100 0.110 0.000 1.121 66 T CB 0.068 69.010 68.868 0.122 0.000 0.912 66 T HN 0.625 nan 8.240 nan 0.000 0.489 67 G N 1.466 110.311 108.800 0.075 0.000 2.179 67 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 67 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 67 G C -0.077 174.860 174.900 0.062 0.000 0.977 67 G CA 0.307 45.442 45.100 0.058 0.000 0.641 67 G HN 0.600 nan 8.290 nan 0.000 0.533 68 D N 0.794 121.251 120.400 0.096 0.000 2.412 68 D HA 0.536 5.176 4.640 0.000 0.000 0.224 68 D C 1.550 177.890 176.300 0.066 0.000 1.093 68 D CA 0.248 54.306 54.000 0.097 0.000 0.850 68 D CB 0.900 41.819 40.800 0.199 0.000 1.046 68 D HN 0.239 nan 8.370 nan 0.000 0.507 69 S N 1.445 117.168 115.700 0.039 0.000 2.607 69 S HA -0.083 4.387 4.470 0.000 0.000 0.224 69 S C 1.363 175.974 174.600 0.018 0.000 0.969 69 S CA 0.762 58.976 58.200 0.023 0.000 0.927 69 S CB -0.316 62.894 63.200 0.015 0.000 0.772 69 S HN 0.475 nan 8.310 nan 0.000 0.533 70 T N -0.951 113.622 114.554 0.032 0.000 3.014 70 T HA 0.292 4.642 4.350 0.000 0.000 0.250 70 T C 0.703 175.424 174.700 0.035 0.000 1.060 70 T CA -0.483 61.634 62.100 0.028 0.000 1.040 70 T CB -0.380 68.507 68.868 0.032 0.000 0.971 70 T HN 0.314 nan 8.240 nan 0.000 0.497 71 L N 2.934 124.192 121.223 0.057 0.000 2.720 71 L HA 0.179 4.519 4.340 0.000 0.000 0.289 71 L C -0.350 176.492 176.870 -0.047 0.000 1.232 71 L CA 1.229 56.090 54.840 0.035 0.000 0.915 71 L CB -0.485 41.557 42.059 -0.028 0.000 1.184 71 L HN 0.329 nan 8.230 nan 0.000 0.491 72 E N 5.100 125.264 120.200 -0.059 0.000 2.416 72 E HA 0.497 4.847 4.350 0.000 0.000 0.273 72 E C -1.080 175.429 176.600 -0.153 0.000 0.935 72 E CA -0.737 55.598 56.400 -0.109 0.000 0.784 72 E CB 2.814 32.480 29.700 -0.056 0.000 1.301 72 E HN 0.706 nan 8.360 nan 0.000 0.454 73 I N 1.224 121.652 120.570 -0.236 0.000 2.582 73 I HA 0.269 4.439 4.170 0.000 0.000 0.292 73 I C -1.533 174.489 176.117 -0.158 0.000 1.066 73 I CA -0.607 60.536 61.300 -0.261 0.000 1.053 73 I CB 1.815 39.435 38.000 -0.634 0.000 1.241 73 I HN 0.261 nan 8.210 nan 0.000 0.421 74 Q N 9.009 128.797 119.800 -0.021 0.000 2.394 74 Q HA 0.569 4.909 4.340 0.000 0.000 0.261 74 Q C -2.684 173.381 176.000 0.107 0.000 1.023 74 Q CA -2.130 53.691 55.803 0.030 0.000 0.720 74 Q CB 1.722 30.482 28.738 0.037 0.000 1.241 74 Q HN 0.309 nan 8.270 nan 0.000 0.483 75 P HA -0.003 nan 4.420 nan 0.000 0.266 75 P C 0.427 177.803 177.300 0.127 0.000 1.195 75 P CA 0.065 63.272 63.100 0.178 0.000 0.768 75 P CB 0.601 32.393 31.700 0.153 0.000 0.838 76 M N 2.803 122.479 119.600 0.126 0.000 2.394 76 M HA 0.016 4.497 4.480 0.000 0.000 0.264 76 M C 1.230 177.565 176.300 0.058 0.000 1.073 76 M CA 0.408 55.753 55.300 0.075 0.000 1.111 76 M CB -1.362 31.272 32.600 0.056 0.000 1.401 76 M HN 0.371 nan 8.290 nan 0.000 0.448 77 I N 0.685 121.294 120.570 0.065 0.000 4.597 77 I HA -0.164 4.006 4.170 0.000 0.000 0.126 77 I C -0.342 175.794 176.117 0.032 0.000 1.125 77 I CA 0.042 61.369 61.300 0.045 0.000 2.678 77 I CB -2.186 nan 38.000 nan 0.000 1.753 77 I HN 0.024 nan 8.210 nan 0.000 0.329 78 V N 6.420 126.350 119.914 0.027 0.000 2.924 78 V HA 0.628 4.748 4.120 0.000 0.000 0.300 78 V C -2.191 173.913 176.094 0.016 0.000 1.227 78 V CA -1.108 61.204 62.300 0.020 0.000 0.954 78 V CB 2.007 33.841 31.823 0.019 0.000 1.055 78 V HN 1.162 nan 8.190 nan 0.000 0.429 79 P HA 0.345 nan 4.420 nan 0.000 0.263 79 P C 0.172 177.478 177.300 0.009 0.000 1.247 79 P CA 0.788 63.894 63.100 0.009 0.000 0.876 79 P CB -0.220 31.485 31.700 0.008 0.000 0.928 80 T N 0.000 114.560 114.554 0.010 0.000 3.816 80 T HA 0.000 4.350 4.350 0.000 0.000 0.228 80 T CA 0.000 62.106 62.100 0.009 0.000 1.349 80 T CB 0.000 68.872 68.868 0.007 0.000 0.612 80 T HN 0.000 nan 8.240 nan 0.000 0.658