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 2wrl_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 0.000 177.637 177.584 0.088 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 3 H N 0.414 119.484 119.070 0.000 0.000 2.505 3 H HA 0.454 5.010 4.556 -0.000 0.000 0.338 3 H C -0.509 174.819 175.328 0.000 0.000 1.057 3 H CA -0.518 55.530 56.048 0.000 0.000 1.202 3 H CB 1.711 31.473 29.762 0.000 0.000 1.466 3 H HN 0.285 nan 8.280 nan 0.000 0.499 4 K N 4.653 125.103 120.400 0.084 0.000 2.464 4 K HA 0.190 4.510 4.320 -0.000 0.000 0.252 4 K C -0.305 176.286 176.600 -0.016 0.000 1.000 4 K CA -0.780 55.525 56.287 0.029 0.000 0.951 4 K CB 0.527 33.041 32.500 0.023 0.000 1.183 4 K HN 0.453 nan 8.250 nan 0.000 0.445 5 K N 1.231 121.622 120.400 -0.015 0.000 2.229 5 K HA 0.034 4.354 4.320 -0.000 0.000 0.250 5 K C 0.464 177.048 176.600 -0.027 0.000 1.016 5 K CA 0.119 56.386 56.287 -0.033 0.000 0.866 5 K CB 0.381 32.871 32.500 -0.016 0.000 1.028 5 K HN 0.815 nan 8.250 nan 0.000 0.514 6 G N 1.366 110.148 108.800 -0.029 0.000 2.355 6 G HA2 0.387 4.347 3.960 -0.000 0.000 0.276 6 G HA3 0.387 4.347 3.960 -0.000 0.000 0.276 6 G C -0.041 174.851 174.900 -0.014 0.000 1.198 6 G CA -0.494 44.593 45.100 -0.022 0.000 0.876 6 G HN 0.312 nan 8.290 nan 0.000 0.478 7 L N 1.875 123.092 121.223 -0.010 0.000 2.400 7 L HA 0.712 5.052 4.340 -0.000 0.000 0.264 7 L C 1.226 178.092 176.870 -0.006 0.000 1.061 7 L CA -0.952 53.885 54.840 -0.006 0.000 0.799 7 L CB 1.356 43.412 42.059 -0.004 0.000 1.240 7 L HN 0.604 nan 8.230 nan 0.000 0.461 8 G N -0.474 108.323 108.800 -0.004 0.000 2.736 8 G HA2 0.534 4.494 3.960 -0.000 0.000 0.229 8 G HA3 0.534 4.494 3.960 -0.000 0.000 0.229 8 G C -0.837 174.061 174.900 -0.003 0.000 1.380 8 G CA -0.215 44.883 45.100 -0.004 0.000 1.040 8 G HN 0.547 nan 8.290 nan 0.000 0.568 9 S N -2.933 112.765 115.700 -0.002 0.000 2.720 9 S HA 0.810 5.280 4.470 -0.000 0.000 0.287 9 S C -0.672 173.928 174.600 -0.001 0.000 1.168 9 S CA -0.420 57.779 58.200 -0.002 0.000 0.832 9 S CB 1.558 64.757 63.200 -0.002 0.000 1.166 9 S HN 0.787 nan 8.310 nan 0.000 0.493 10 T N 1.185 115.739 114.554 -0.001 0.000 2.864 10 T HA 0.604 4.954 4.350 -0.000 0.000 0.289 10 T C -0.708 173.991 174.700 -0.000 0.000 1.082 10 T CA -0.856 61.243 62.100 -0.001 0.000 1.009 10 T CB 1.447 70.315 68.868 -0.000 0.000 1.234 10 T HN 0.605 nan 8.240 nan 0.000 0.526 11 R N 0.212 120.712 120.500 -0.000 0.000 2.617 11 R HA 0.347 4.687 4.340 -0.000 0.000 0.432 11 R C -0.008 176.292 176.300 0.000 0.000 1.018 11 R CA -0.159 55.941 56.100 -0.000 0.000 1.077 11 R CB -0.095 30.204 30.300 -0.000 0.000 1.394 11 R HN 0.569 nan 8.270 nan 0.000 0.608 12 N N -0.650 118.051 118.700 0.000 0.000 2.118 12 N HA 0.015 4.755 4.740 -0.000 0.000 0.226 12 N C 1.040 176.551 175.510 0.001 0.000 1.305 12 N CA -0.164 52.886 53.050 0.001 0.000 0.890 12 N CB 1.302 39.789 38.487 0.000 0.000 1.118 12 N HN 0.173 nan 8.380 nan 0.000 0.511 13 G N 1.290 110.090 108.800 0.001 0.000 3.286 13 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.213 13 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.213 13 G C 0.175 175.076 174.900 0.002 0.000 1.274 13 G CA 0.286 45.387 45.100 0.001 0.000 1.218 13 G HN 0.188 nan 8.290 nan 0.000 0.504 14 R N -0.668 119.833 120.500 0.002 0.000 2.807 14 R HA 0.654 4.994 4.340 -0.000 0.000 0.276 14 R C -1.613 174.688 176.300 0.002 0.000 0.979 14 R CA -0.855 55.246 56.100 0.002 0.000 0.928 14 R CB 2.030 32.331 30.300 0.002 0.000 1.191 14 R HN 0.146 nan 8.270 nan 0.000 0.471 15 D N -0.516 119.886 120.400 0.002 0.000 2.683 15 D HA 0.148 4.788 4.640 -0.000 0.000 0.246 15 D C -1.465 174.837 176.300 0.003 0.000 1.238 15 D CA -0.269 53.732 54.000 0.003 0.000 0.759 15 D CB 2.366 43.168 40.800 0.003 0.000 1.349 15 D HN 0.291 nan 8.370 nan 0.000 0.426 16 S N 0.547 116.249 115.700 0.004 0.000 2.646 16 S HA 0.393 4.863 4.470 -0.000 0.000 0.276 16 S C -0.399 174.204 174.600 0.005 0.000 1.222 16 S CA -0.380 57.823 58.200 0.004 0.000 1.014 16 S CB 1.150 64.352 63.200 0.004 0.000 0.991 16 S HN 0.389 nan 8.310 nan 0.000 0.533 17 Q N 2.091 121.894 119.800 0.006 0.000 2.271 17 Q HA 0.420 4.760 4.340 -0.000 0.000 0.273 17 Q C -0.339 175.666 176.000 0.007 0.000 1.051 17 Q CA 0.112 55.919 55.803 0.007 0.000 0.901 17 Q CB 0.572 29.314 28.738 0.007 0.000 1.174 17 Q HN 0.698 nan 8.270 nan 0.000 0.385 18 A N 5.242 128.067 122.820 0.008 0.000 2.476 18 A HA 0.092 4.412 4.320 -0.000 0.000 0.275 18 A C -0.099 177.491 177.584 0.010 0.000 1.133 18 A CA -0.040 52.002 52.037 0.008 0.000 0.797 18 A CB -0.254 18.752 19.000 0.009 0.000 1.081 18 A HN 0.706 nan 8.150 nan 0.000 0.510 19 K N 3.337 123.743 120.400 0.010 0.000 2.219 19 K HA 0.197 4.517 4.320 -0.000 0.000 0.280 19 K C -0.382 176.225 176.600 0.012 0.000 1.104 19 K CA -0.548 55.746 56.287 0.012 0.000 0.925 19 K CB 0.065 32.573 32.500 0.013 0.000 1.261 19 K HN 0.642 nan 8.250 nan 0.000 0.445 20 R N 3.617 124.124 120.500 0.012 0.000 2.936 20 R HA -0.072 4.268 4.340 -0.000 0.000 0.361 20 R C 0.121 176.427 176.300 0.011 0.000 0.873 20 R CA 0.435 56.542 56.100 0.012 0.000 1.041 20 R CB -0.495 29.813 30.300 0.012 0.000 0.924 20 R HN 0.498 nan 8.270 nan 0.000 0.401 21 L N 0.854 122.084 121.223 0.011 0.000 2.812 21 L HA 0.628 4.968 4.340 -0.000 0.000 0.172 21 L C 1.197 178.069 176.870 0.003 0.000 1.892 21 L CA -0.170 54.675 54.840 0.009 0.000 2.525 21 L CB -0.075 41.992 42.059 0.013 0.000 2.930 21 L HN 0.774 nan 8.230 nan 0.000 0.625 22 G N -0.789 108.014 108.800 0.006 0.000 2.728 22 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.294 22 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.294 22 G C -1.005 173.851 174.900 -0.073 0.000 1.342 22 G CA -0.663 44.436 45.100 -0.002 0.000 0.866 22 G HN 0.361 nan 8.290 nan 0.000 0.534 23 V N 1.537 121.366 119.914 -0.143 0.000 2.461 23 V HA 0.376 4.496 4.120 -0.000 0.000 0.275 23 V C 1.184 177.082 176.094 -0.327 0.000 1.047 23 V CA -0.031 62.079 62.300 -0.316 0.000 0.955 23 V CB 1.507 33.071 31.823 -0.432 0.000 0.988 23 V HN 0.698 nan 8.190 nan 0.000 0.471 24 K N 3.433 123.676 120.400 -0.261 0.000 2.379 24 K HA 0.257 4.577 4.320 -0.000 0.000 0.194 24 K C 0.534 177.010 176.600 -0.206 0.000 1.031 24 K CA 0.278 56.457 56.287 -0.181 0.000 1.037 24 K CB 0.243 32.693 32.500 -0.083 0.000 0.824 24 K HN 0.456 nan 8.250 nan 0.000 0.516 25 R N -0.641 119.658 120.500 -0.336 0.000 2.781 25 R HA 0.419 4.759 4.340 -0.000 0.000 0.269 25 R C -0.921 175.167 176.300 -0.354 0.000 1.025 25 R CA -0.764 55.215 56.100 -0.201 0.000 0.914 25 R CB 0.891 31.179 30.300 -0.021 0.000 1.236 25 R HN -0.144 nan 8.270 nan 0.000 0.465 26 Y N -0.516 119.794 120.300 0.017 0.000 2.669 26 Y HA 0.372 4.922 4.550 -0.000 0.000 0.335 26 Y C 0.133 176.032 175.900 -0.001 0.000 1.116 26 Y CA -1.369 56.691 58.100 -0.068 0.000 1.081 26 Y CB 0.619 38.953 38.460 -0.212 0.000 1.297 26 Y HN 0.365 nan 8.280 nan 0.000 0.484 27 E N -0.275 120.007 120.200 0.136 0.000 2.392 27 E HA 0.443 4.793 4.350 -0.000 0.000 0.259 27 E C 1.002 177.647 176.600 0.074 0.000 1.108 27 E CA 0.358 56.834 56.400 0.125 0.000 0.916 27 E CB 0.255 30.018 29.700 0.106 0.000 0.989 27 E HN 0.871 nan 8.360 nan 0.000 0.432 28 G N 0.579 109.417 108.800 0.063 0.000 2.176 28 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 28 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 28 G C -0.254 174.671 174.900 0.042 0.000 0.979 28 G CA 0.148 45.267 45.100 0.032 0.000 0.641 28 G HN 0.406 nan 8.290 nan 0.000 0.530 29 Q N 0.103 119.947 119.800 0.074 0.000 2.321 29 Q HA 0.568 4.908 4.340 -0.000 0.000 0.270 29 Q C 0.177 176.221 176.000 0.074 0.000 1.032 29 Q CA -0.638 55.211 55.803 0.077 0.000 0.784 29 Q CB 3.040 31.848 28.738 0.117 0.000 1.264 29 Q HN 0.753 nan 8.270 nan 0.000 0.448 30 V N 0.249 120.196 119.914 0.055 0.000 2.785 30 V HA 0.794 4.914 4.120 -0.000 0.000 0.300 30 V C 0.102 176.225 176.094 0.048 0.000 1.062 30 V CA -0.452 61.878 62.300 0.050 0.000 1.029 30 V CB 1.127 32.973 31.823 0.038 0.000 1.024 30 V HN 0.561 nan 8.190 nan 0.000 0.477 31 V N 1.579 121.520 119.914 0.046 0.000 3.181 31 V HA 0.747 4.867 4.120 -0.000 0.000 0.308 31 V C -0.476 175.636 176.094 0.030 0.000 1.214 31 V CA -1.340 60.984 62.300 0.040 0.000 1.053 31 V CB 1.987 33.839 31.823 0.048 0.000 1.069 31 V HN 1.045 nan 8.190 nan 0.000 0.441 32 R N 0.943 121.455 120.500 0.019 0.000 2.668 32 R HA 0.813 5.153 4.340 -0.000 0.000 0.279 32 R C 0.004 176.303 176.300 -0.002 0.000 0.976 32 R CA -0.245 55.859 56.100 0.007 0.000 0.978 32 R CB 1.878 32.177 30.300 -0.002 0.000 1.133 32 R HN 1.175 nan 8.270 nan 0.000 0.484 33 A N 1.128 123.941 122.820 -0.012 0.000 2.567 33 A HA 0.343 4.663 4.320 -0.000 0.000 0.240 33 A C 1.260 178.793 177.584 -0.085 0.000 1.053 33 A CA 1.247 53.263 52.037 -0.036 0.000 0.755 33 A CB -0.597 18.378 19.000 -0.043 0.000 0.978 33 A HN 0.962 nan 8.150 nan 0.000 0.507 34 G N 2.456 111.173 108.800 -0.139 0.000 2.493 34 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.206 34 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.206 34 G C 0.247 175.093 174.900 -0.090 0.000 1.109 34 G CA 0.019 44.992 45.100 -0.211 0.000 0.689 34 G HN 0.981 nan 8.290 nan 0.000 0.516 35 N N 2.262 120.950 118.700 -0.021 0.000 2.142 35 N HA 0.261 5.001 4.740 -0.000 0.000 0.282 35 N C 0.764 176.319 175.510 0.075 0.000 1.342 35 N CA 1.158 54.221 53.050 0.021 0.000 0.831 35 N CB 0.046 38.550 38.487 0.028 0.000 1.083 35 N HN 0.971 nan 8.380 nan 0.000 0.492 36 I N -0.164 120.456 120.570 0.083 0.000 2.556 36 I HA 0.068 4.238 4.170 -0.000 0.000 0.284 36 I C 0.624 176.771 176.117 0.051 0.000 1.114 36 I CA -0.370 61.008 61.300 0.130 0.000 1.418 36 I CB 0.574 38.638 38.000 0.108 0.000 1.394 36 I HN 0.418 nan 8.210 nan 0.000 0.552 37 L N 5.983 127.224 121.223 0.030 0.000 2.145 37 L HA 0.246 4.586 4.340 -0.000 0.000 0.201 37 L C 0.436 177.226 176.870 -0.133 0.000 1.075 37 L CA 0.535 55.343 54.840 -0.053 0.000 0.773 37 L CB -0.346 41.672 42.059 -0.068 0.000 0.936 37 L HN 0.518 nan 8.230 nan 0.000 0.451 38 V N -0.411 119.421 119.914 -0.137 0.000 2.876 38 V HA 0.447 4.567 4.120 -0.000 0.000 0.312 38 V C -0.327 175.720 176.094 -0.078 0.000 1.085 38 V CA -0.761 61.437 62.300 -0.169 0.000 0.945 38 V CB 2.480 34.135 31.823 -0.280 0.000 1.017 38 V HN 0.133 nan 8.190 nan 0.000 0.428 39 R N 2.888 123.354 120.500 -0.057 0.000 2.983 39 R HA 0.281 4.621 4.340 -0.000 0.000 0.300 39 R C 0.058 176.361 176.300 0.005 0.000 1.367 39 R CA -0.254 55.840 56.100 -0.010 0.000 1.564 39 R CB 1.067 31.364 30.300 -0.005 0.000 1.314 39 R HN 0.966 nan 8.270 nan 0.000 0.622 40 Q N -1.044 118.767 119.800 0.017 0.000 2.185 40 Q HA 0.397 4.737 4.340 -0.000 0.000 0.225 40 Q C 0.350 176.344 176.000 -0.010 0.000 0.983 40 Q CA -0.691 55.125 55.803 0.023 0.000 0.950 40 Q CB 1.622 30.398 28.738 0.063 0.000 1.176 40 Q HN -0.129 nan 8.270 nan 0.000 0.510 41 R N 0.672 121.120 120.500 -0.085 0.000 1.950 41 R HA 0.266 4.606 4.340 -0.000 0.000 0.200 41 R C 1.323 177.325 176.300 -0.496 0.000 1.476 41 R CA 1.238 57.245 56.100 -0.156 0.000 1.145 41 R CB -1.087 29.144 30.300 -0.114 0.000 0.942 41 R HN 0.849 nan 8.270 nan 0.000 0.484 42 G N -1.339 107.153 108.800 -0.513 0.000 2.679 42 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.158 42 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.158 42 G C -0.280 174.025 174.900 -0.991 0.000 1.702 42 G CA 0.750 45.353 45.100 -0.828 0.000 1.041 42 G HN 0.371 nan 8.290 nan 0.000 0.507 43 T N -0.151 114.074 114.554 -0.547 0.000 3.350 43 T HA 0.311 4.661 4.350 -0.000 0.000 0.246 43 T C 1.688 176.253 174.700 -0.224 0.000 1.284 43 T CA -0.261 61.667 62.100 -0.287 0.000 1.329 43 T CB -0.410 68.383 68.868 -0.124 0.000 1.033 43 T HN 0.397 nan 8.240 nan 0.000 0.632 44 R N 0.553 120.928 120.500 -0.209 0.000 2.094 44 R HA -0.033 4.307 4.340 -0.000 0.000 0.239 44 R C -0.196 175.846 176.300 -0.430 0.000 1.137 44 R CA 1.399 57.336 56.100 -0.271 0.000 0.943 44 R CB -0.038 30.177 30.300 -0.142 0.000 0.850 44 R HN 0.414 nan 8.270 nan 0.000 0.433 45 F N 1.531 121.359 119.950 -0.203 0.000 2.325 45 F HA 0.299 4.826 4.527 0.000 0.000 0.369 45 F C 0.043 175.648 175.800 -0.326 0.000 1.095 45 F CA -0.805 57.033 58.000 -0.270 0.000 1.082 45 F CB 1.146 39.966 39.000 -0.300 0.000 1.289 45 F HN -0.289 nan 8.300 nan 0.000 0.462 46 K N 3.705 123.893 120.400 -0.353 0.000 2.319 46 K HA 0.212 4.532 4.320 -0.000 0.000 0.265 46 K C -2.487 173.850 176.600 -0.439 0.000 1.000 46 K CA -1.540 54.425 56.287 -0.537 0.000 0.943 46 K CB 0.199 32.008 32.500 -1.152 0.000 0.950 46 K HN 0.193 nan 8.250 nan 0.000 0.485 47 P HA -0.005 nan 4.420 nan 0.000 0.271 47 P C -0.277 177.070 177.300 0.078 0.000 1.216 47 P CA 0.055 63.091 63.100 -0.108 0.000 0.771 47 P CB 1.073 32.724 31.700 -0.082 0.000 0.864 48 G N 2.808 111.667 108.800 0.099 0.000 3.134 48 G HA2 0.322 4.282 3.960 -0.000 0.000 0.158 48 G HA3 0.322 4.282 3.960 -0.000 0.000 0.158 48 G C -0.851 174.240 174.900 0.317 0.000 1.334 48 G CA -0.722 44.575 45.100 0.328 0.000 1.001 48 G HN 0.347 nan 8.290 nan 0.000 0.600 49 K N 1.420 122.063 120.400 0.405 0.000 2.339 49 K HA 0.230 4.550 4.320 -0.000 0.000 0.286 49 K C -0.410 176.278 176.600 0.146 0.000 1.050 49 K CA -0.199 56.198 56.287 0.183 0.000 0.956 49 K CB 0.456 33.006 32.500 0.083 0.000 0.990 49 K HN 0.428 nan 8.250 nan 0.000 0.475 50 N N 0.546 119.311 118.700 0.109 0.000 2.738 50 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 50 N C -1.337 174.246 175.510 0.123 0.000 1.047 50 N CA 0.697 53.810 53.050 0.105 0.000 0.707 50 N CB -1.073 37.468 38.487 0.091 0.000 0.937 50 N HN 0.282 nan 8.380 nan 0.000 0.545 51 V N -0.286 119.692 119.914 0.108 0.000 2.516 51 V HA 0.481 4.601 4.120 -0.000 0.000 0.271 51 V C 0.994 177.076 176.094 -0.019 0.000 0.992 51 V CA -0.606 61.738 62.300 0.073 0.000 0.857 51 V CB 1.572 33.406 31.823 0.018 0.000 1.047 51 V HN 0.346 nan 8.190 nan 0.000 0.455 52 G N 2.982 111.780 108.800 -0.004 0.000 2.599 52 G HA2 0.610 4.570 3.960 -0.000 0.000 0.264 52 G HA3 0.610 4.570 3.960 -0.000 0.000 0.264 52 G C -0.670 173.795 174.900 -0.724 0.000 1.200 52 G CA -0.402 44.577 45.100 -0.201 0.000 0.896 52 G HN 0.585 nan 8.290 nan 0.000 0.536 53 M N 0.407 119.707 119.600 -0.500 0.000 2.464 53 M HA 0.614 5.094 4.480 -0.000 0.000 0.308 53 M C 0.322 176.404 176.300 -0.363 0.000 1.127 53 M CA -0.429 54.586 55.300 -0.475 0.000 0.913 53 M CB 2.002 34.445 32.600 -0.261 0.000 1.689 53 M HN 0.684 nan 8.290 nan 0.000 0.445 54 G N 2.116 110.728 108.800 -0.313 0.000 2.795 54 G HA2 0.432 4.392 3.960 -0.000 0.000 0.267 54 G HA3 0.432 4.392 3.960 -0.000 0.000 0.267 54 G C 0.200 174.981 174.900 -0.198 0.000 1.362 54 G CA -0.579 44.433 45.100 -0.147 0.000 1.048 54 G HN 0.863 nan 8.290 nan 0.000 0.547 55 R N -0.020 120.398 120.500 -0.136 0.000 2.103 55 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 55 R C 1.383 177.531 176.300 -0.254 0.000 1.132 55 R CA 1.848 57.840 56.100 -0.180 0.000 0.925 55 R CB -0.305 29.943 30.300 -0.086 0.000 0.842 55 R HN 0.664 nan 8.270 nan 0.000 0.430 56 D N 0.019 120.364 120.400 -0.092 0.000 2.663 56 D HA -0.049 4.591 4.640 -0.000 0.000 0.243 56 D C -0.141 176.290 176.300 0.218 0.000 1.218 56 D CA -0.122 53.918 54.000 0.066 0.000 0.846 56 D CB -0.752 40.106 40.800 0.098 0.000 1.014 56 D HN 0.283 nan 8.370 nan 0.000 0.476 57 F N -1.518 118.392 119.950 -0.067 0.000 2.935 57 F HA -0.278 4.249 4.527 -0.000 0.000 0.317 57 F C 0.716 176.441 175.800 -0.125 0.000 0.699 57 F CA 0.901 58.843 58.000 -0.096 0.000 1.127 57 F CB -2.555 36.401 39.000 -0.074 0.000 1.491 57 F HN -0.029 nan 8.300 nan 0.000 0.337 58 T N 2.963 117.527 114.554 0.017 0.000 2.908 58 T HA 0.302 4.652 4.350 -0.000 0.000 0.301 58 T C 0.475 175.060 174.700 -0.192 0.000 1.019 58 T CA 0.078 62.155 62.100 -0.037 0.000 1.152 58 T CB 0.543 69.416 68.868 0.009 0.000 0.966 58 T HN 0.131 nan 8.240 nan 0.000 0.540 59 L N 5.197 126.319 121.223 -0.168 0.000 2.295 59 L HA 0.649 4.989 4.340 -0.000 0.000 0.285 59 L C -0.374 176.412 176.870 -0.140 0.000 1.035 59 L CA -0.804 53.877 54.840 -0.265 0.000 0.806 59 L CB 0.753 42.697 42.059 -0.193 0.000 1.214 59 L HN 0.645 nan 8.230 nan 0.000 0.426 60 F N 1.501 121.430 119.950 -0.035 0.000 2.706 60 F HA 0.876 5.403 4.527 0.000 0.000 0.328 60 F C -0.481 175.309 175.800 -0.018 0.000 1.123 60 F CA -1.943 56.040 58.000 -0.028 0.000 0.978 60 F CB 0.908 39.896 39.000 -0.020 0.000 1.404 60 F HN 0.332 nan 8.300 nan 0.000 0.497 61 A N 1.095 124.142 122.820 0.377 0.000 2.290 61 A HA 0.654 4.974 4.320 -0.000 0.000 0.310 61 A C 0.162 177.842 177.584 0.161 0.000 1.202 61 A CA -0.637 51.532 52.037 0.220 0.000 0.837 61 A CB 0.250 19.314 19.000 0.106 0.000 1.139 61 A HN 0.905 nan 8.150 nan 0.000 0.509 62 L N 2.543 123.868 121.223 0.170 0.000 2.477 62 L HA 0.139 4.479 4.340 -0.000 0.000 0.220 62 L C 0.550 177.444 176.870 0.041 0.000 1.106 62 L CA 0.439 55.339 54.840 0.099 0.000 0.851 62 L CB -0.372 41.769 42.059 0.136 0.000 0.994 62 L HN 0.685 nan 8.230 nan 0.000 0.462 63 V N -5.071 114.872 119.914 0.050 0.000 3.156 63 V HA 0.534 4.654 4.120 -0.000 0.000 0.310 63 V C -1.517 174.595 176.094 0.031 0.000 1.234 63 V CA -1.111 61.209 62.300 0.033 0.000 1.065 63 V CB 2.074 33.921 31.823 0.040 0.000 1.088 63 V HN -0.159 nan 8.190 nan 0.000 0.451 64 D N 0.607 121.021 120.400 0.024 0.000 2.249 64 D HA 0.778 5.418 4.640 -0.000 0.000 0.246 64 D C 0.425 176.745 176.300 0.033 0.000 1.114 64 D CA 1.242 55.256 54.000 0.024 0.000 0.854 64 D CB 1.389 42.199 40.800 0.015 0.000 1.132 64 D HN 1.220 nan 8.370 nan 0.000 0.461 65 G N 0.217 109.042 108.800 0.041 0.000 2.485 65 G HA2 0.372 4.332 3.960 -0.000 0.000 0.182 65 G HA3 0.372 4.332 3.960 -0.000 0.000 0.182 65 G C -1.674 173.259 174.900 0.056 0.000 1.172 65 G CA -0.506 44.621 45.100 0.047 0.000 0.996 65 G HN 0.377 nan 8.290 nan 0.000 0.496 66 V N 0.968 120.923 119.914 0.068 0.000 2.525 66 V HA 0.522 4.642 4.120 -0.000 0.000 0.299 66 V C 0.400 176.559 176.094 0.107 0.000 1.034 66 V CA -0.687 61.661 62.300 0.080 0.000 0.863 66 V CB 1.325 33.191 31.823 0.070 0.000 0.999 66 V HN 0.692 nan 8.190 nan 0.000 0.423 67 V N 4.790 124.777 119.914 0.123 0.000 2.901 67 V HA 0.235 4.355 4.120 -0.000 0.000 0.307 67 V C 0.295 176.520 176.094 0.218 0.000 1.084 67 V CA 0.271 62.669 62.300 0.164 0.000 1.184 67 V CB 0.697 32.629 31.823 0.181 0.000 0.941 67 V HN 1.128 nan 8.190 nan 0.000 0.493 68 E N 2.990 123.354 120.200 0.275 0.000 2.347 68 E HA 0.436 4.786 4.350 -0.000 0.000 0.285 68 E C -1.905 174.932 176.600 0.395 0.000 0.925 68 E CA -0.811 55.794 56.400 0.341 0.000 0.779 68 E CB 1.163 31.015 29.700 0.254 0.000 1.233 68 E HN 0.251 nan 8.360 nan 0.000 0.414 69 F N 1.786 121.789 119.950 0.088 0.000 2.411 69 F HA 0.317 4.844 4.527 -0.000 0.000 0.350 69 F C 0.408 176.274 175.800 0.110 0.000 1.114 69 F CA -0.447 57.608 58.000 0.091 0.000 1.135 69 F CB 1.721 40.802 39.000 0.134 0.000 1.120 69 F HN 0.521 nan 8.300 nan 0.000 0.495 70 Q N 3.456 123.367 119.800 0.186 0.000 2.394 70 Q HA 0.134 4.474 4.340 -0.000 0.000 0.261 70 Q C -1.241 174.858 176.000 0.165 0.000 1.023 70 Q CA -0.646 55.274 55.803 0.195 0.000 0.720 70 Q CB 1.061 29.963 28.738 0.274 0.000 1.241 70 Q HN 0.583 nan 8.270 nan 0.000 0.483 71 D N 3.165 123.661 120.400 0.159 0.000 2.358 71 D HA 0.038 4.678 4.640 -0.000 0.000 0.258 71 D C 0.056 176.412 176.300 0.094 0.000 1.223 71 D CA 0.299 54.370 54.000 0.119 0.000 0.886 71 D CB 0.709 41.571 40.800 0.104 0.000 1.120 71 D HN 0.563 nan 8.370 nan 0.000 0.482 72 R N 2.629 123.187 120.500 0.096 0.000 2.507 72 R HA 0.236 4.576 4.340 -0.000 0.000 0.298 72 R C 1.393 177.722 176.300 0.049 0.000 0.999 72 R CA 0.079 56.216 56.100 0.061 0.000 1.082 72 R CB 0.334 30.657 30.300 0.037 0.000 1.246 72 R HN 0.727 nan 8.270 nan 0.000 0.553 73 G N 2.036 110.862 108.800 0.043 0.000 2.652 73 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.318 73 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.318 73 G C 0.333 175.247 174.900 0.024 0.000 1.295 73 G CA 0.026 45.140 45.100 0.025 0.000 0.999 73 G HN 0.333 nan 8.290 nan 0.000 0.548 74 R N 0.661 121.171 120.500 0.017 0.000 2.753 74 R HA 0.139 4.479 4.340 -0.000 0.000 0.213 74 R C 1.309 177.627 176.300 0.030 0.000 1.591 74 R CA 0.794 56.903 56.100 0.015 0.000 1.410 74 R CB -1.225 29.080 30.300 0.009 0.000 0.985 74 R HN 0.515 nan 8.270 nan 0.000 0.496 75 L N -2.195 119.061 121.223 0.055 0.000 3.689 75 L HA 0.216 4.556 4.340 -0.000 0.000 0.344 75 L C 0.382 177.384 176.870 0.219 0.000 1.221 75 L CA 0.301 55.201 54.840 0.099 0.000 1.171 75 L CB 0.724 42.819 42.059 0.059 0.000 1.540 75 L HN 0.473 nan 8.230 nan 0.000 0.631 76 G N 1.208 110.096 108.800 0.148 0.000 2.462 76 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.685 76 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.685 76 G C -0.868 174.119 174.900 0.144 0.000 1.295 76 G CA -0.914 44.255 45.100 0.114 0.000 0.941 76 G HN 0.108 nan 8.290 nan 0.000 0.554 77 R N 0.510 120.997 120.500 -0.021 0.000 2.443 77 R HA 0.418 4.758 4.340 -0.000 0.000 0.287 77 R C -0.627 175.657 176.300 -0.026 0.000 1.425 77 R CA -0.553 55.545 56.100 -0.002 0.000 1.300 77 R CB 0.661 30.835 30.300 -0.210 0.000 1.129 77 R HN 0.442 nan 8.270 nan 0.000 0.577 78 Y N 0.392 120.617 120.300 -0.126 0.000 2.258 78 Y HA 0.247 4.797 4.550 -0.000 0.000 0.345 78 Y C 0.859 176.521 175.900 -0.398 0.000 1.303 78 Y CA -0.522 57.447 58.100 -0.218 0.000 1.537 78 Y CB 0.782 39.120 38.460 -0.203 0.000 1.383 78 Y HN 0.042 nan 8.280 nan 0.000 0.606 79 V N 2.253 121.955 119.914 -0.353 0.000 2.532 79 V HA 0.226 4.346 4.120 -0.000 0.000 0.294 79 V C -0.501 175.398 176.094 -0.326 0.000 1.036 79 V CA -0.877 61.147 62.300 -0.461 0.000 0.876 79 V CB 0.774 32.286 31.823 -0.518 0.000 1.012 79 V HN 0.766 nan 8.190 nan 0.000 0.432 80 H N 3.288 122.384 119.070 0.043 0.000 2.580 80 H HA 0.739 5.295 4.556 -0.000 0.000 0.324 80 H C -0.689 174.677 175.328 0.063 0.000 1.436 80 H CA -0.800 55.284 56.048 0.061 0.000 1.464 80 H CB 2.121 31.925 29.762 0.070 0.000 1.752 80 H HN 0.337 nan 8.280 nan 0.000 0.726 81 V N 1.516 121.559 119.914 0.214 0.000 2.558 81 V HA 0.110 4.230 4.120 -0.000 0.000 0.261 81 V C 0.301 176.464 176.094 0.114 0.000 0.958 81 V CA -0.689 61.695 62.300 0.141 0.000 0.852 81 V CB 0.845 32.734 31.823 0.110 0.000 1.067 81 V HN 0.587 nan 8.190 nan 0.000 0.468 82 R N 4.865 125.432 120.500 0.112 0.000 2.446 82 R HA 0.186 4.526 4.340 -0.000 0.000 0.325 82 R C -2.472 173.863 176.300 0.060 0.000 0.997 82 R CA -1.017 55.127 56.100 0.073 0.000 1.010 82 R CB 0.675 31.018 30.300 0.070 0.000 0.946 82 R HN 0.315 nan 8.270 nan 0.000 0.422 83 P HA 0.018 nan 4.420 nan 0.000 0.276 83 P C -0.850 176.469 177.300 0.032 0.000 1.264 83 P CA -0.466 62.658 63.100 0.039 0.000 0.769 83 P CB 0.409 32.128 31.700 0.032 0.000 0.840 84 L N 1.702 122.944 121.223 0.032 0.000 2.628 84 L HA 0.257 4.597 4.340 -0.000 0.000 0.292 84 L C 0.731 177.614 176.870 0.021 0.000 1.250 84 L CA -0.018 54.838 54.840 0.027 0.000 0.892 84 L CB -1.610 40.464 42.059 0.025 0.000 1.138 84 L HN 0.309 nan 8.230 nan 0.000 0.502 85 A N 0.000 122.831 122.820 0.018 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.045 52.037 0.014 0.000 0.836 85 A CB 0.000 19.008 19.000 0.012 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486