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 3c2x_1_B DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.612 176.600 0.020 0.000 1.382 1 E CA 0.000 56.409 56.400 0.015 0.000 0.976 1 E CB 0.000 29.708 29.700 0.014 0.000 0.812 2 D N 2.298 122.712 120.400 0.024 0.000 2.980 2 D HA 0.313 4.953 4.640 -0.001 0.000 0.333 2 D C -2.502 173.816 176.300 0.030 0.000 1.356 2 D CA -1.716 52.304 54.000 0.034 0.000 0.847 2 D CB 0.289 41.115 40.800 0.043 0.000 1.122 2 D HN -0.113 nan 8.370 nan 0.000 0.475 3 P HA 0.026 nan 4.420 nan 0.000 0.259 3 P C -2.337 174.975 177.300 0.020 0.000 1.163 3 P CA -0.579 62.532 63.100 0.017 0.000 0.760 3 P CB 0.102 31.809 31.700 0.013 0.000 0.762 4 P HA -0.037 nan 4.420 nan 0.000 0.225 4 P C -0.224 177.086 177.300 0.017 0.000 1.054 4 P CA 1.062 64.173 63.100 0.018 0.000 1.244 4 P CB -0.337 31.371 31.700 0.013 0.000 1.310 5 A N 2.042 124.878 122.820 0.026 0.000 3.837 5 A HA 0.367 4.686 4.320 -0.001 0.000 0.167 5 A C 0.002 177.605 177.584 0.032 0.000 0.997 5 A CA -0.477 51.574 52.037 0.025 0.000 0.865 5 A CB 0.033 19.049 19.000 0.026 0.000 1.484 5 A HN 0.372 nan 8.150 nan 0.000 0.688 6 c N 0.762 119.382 118.600 0.034 0.000 0.772 6 c HA 0.260 4.830 4.570 -0.001 0.000 0.535 6 c C 1.626 175.747 174.090 0.051 0.000 1.232 6 c CA 2.000 58.352 56.329 0.037 0.000 1.972 6 c CB -2.418 40.122 42.510 0.050 0.000 3.499 6 c HN 2.445 nan 8.230 nan 0.000 0.578 7 G N 4.066 112.871 108.800 0.008 0.000 2.141 7 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.231 7 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.231 7 G C 0.403 175.280 174.900 -0.038 0.000 0.984 7 G CA 0.489 45.577 45.100 -0.021 0.000 0.660 7 G HN 1.832 nan 8.290 nan 0.000 0.525 8 S N -0.785 114.902 115.700 -0.022 0.000 3.410 8 S HA -0.227 4.242 4.470 -0.001 0.000 0.369 8 S C 0.799 175.364 174.600 -0.058 0.000 0.961 8 S CA 1.216 59.396 58.200 -0.033 0.000 1.248 8 S CB -1.133 62.042 63.200 -0.041 0.000 0.914 8 S HN 0.889 nan 8.310 nan 0.000 0.497 9 I N 0.819 121.372 120.570 -0.027 0.000 2.474 9 I HA 0.159 4.329 4.170 -0.001 0.000 0.287 9 I C 0.709 176.804 176.117 -0.037 0.000 1.048 9 I CA -0.499 60.784 61.300 -0.028 0.000 1.383 9 I CB 0.930 38.974 38.000 0.075 0.000 1.412 9 I HN -0.009 nan 8.210 nan 0.000 0.531 10 V N 8.777 128.613 119.914 -0.131 0.000 2.427 10 V HA 0.145 4.265 4.120 -0.001 0.000 0.268 10 V C -1.979 174.196 176.094 0.135 0.000 1.046 10 V CA -1.425 60.823 62.300 -0.085 0.000 0.970 10 V CB 0.409 32.000 31.823 -0.387 0.000 1.001 10 V HN 0.594 nan 8.190 nan 0.000 0.476 11 P HA 0.208 nan 4.420 nan 0.000 0.269 11 P C 0.800 178.105 177.300 0.008 0.000 1.215 11 P CA -0.260 62.891 63.100 0.086 0.000 0.780 11 P CB 0.656 32.372 31.700 0.026 0.000 0.898 12 R N 1.614 122.023 120.500 -0.151 0.000 2.112 12 R HA -0.222 4.118 4.340 -0.001 0.000 0.242 12 R C 2.114 177.962 176.300 -0.752 0.000 1.137 12 R CA 1.878 57.578 56.100 -0.667 0.000 0.944 12 R CB -0.477 29.567 30.300 -0.427 0.000 0.857 12 R HN 0.475 nan 8.270 nan 0.000 0.435 13 R N 0.363 120.654 120.500 -0.349 0.000 2.120 13 R HA -0.157 4.183 4.340 -0.001 0.000 0.234 13 R C 2.238 178.452 176.300 -0.143 0.000 1.123 13 R CA 1.339 57.300 56.100 -0.232 0.000 0.975 13 R CB -0.193 30.032 30.300 -0.126 0.000 0.866 13 R HN 0.395 nan 8.270 nan 0.000 0.446 14 E N 0.411 120.568 120.200 -0.071 0.000 2.150 14 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 14 E C 1.053 177.756 176.600 0.172 0.000 0.985 14 E CA 1.003 57.436 56.400 0.055 0.000 0.814 14 E CB 0.078 29.835 29.700 0.096 0.000 0.752 14 E HN 0.563 nan 8.360 nan 0.000 0.466 15 W N -0.115 121.244 121.300 0.099 0.000 3.325 15 W HA 0.358 5.018 4.660 -0.001 0.000 0.370 15 W C -0.561 175.998 176.519 0.066 0.000 1.169 15 W CA -0.486 56.930 57.345 0.118 0.000 1.874 15 W CB -0.241 29.343 29.460 0.207 0.000 1.076 15 W HN -0.097 nan 8.180 nan 0.000 0.684 16 R N 0.727 121.224 120.500 -0.005 0.000 3.336 16 R HA -0.163 4.176 4.340 -0.001 0.000 0.260 16 R C 0.400 176.591 176.300 -0.182 0.000 1.032 16 R CA 0.650 56.709 56.100 -0.068 0.000 0.693 16 R CB -2.069 28.260 30.300 0.048 0.000 1.134 16 R HN 0.274 nan 8.270 nan 0.000 0.433 17 A N 0.893 123.340 122.820 -0.623 0.000 2.425 17 A HA 0.393 4.712 4.320 -0.001 0.000 0.249 17 A C 0.843 178.238 177.584 -0.315 0.000 1.084 17 A CA -0.319 51.269 52.037 -0.750 0.000 0.781 17 A CB 0.395 18.472 19.000 -1.538 0.000 1.019 17 A HN 0.327 nan 8.150 nan 0.000 0.490 18 L N 1.502 122.640 121.223 -0.142 0.000 2.461 18 L HA 0.312 4.651 4.340 -0.001 0.000 0.272 18 L C 1.163 177.979 176.870 -0.091 0.000 1.197 18 L CA -0.287 54.511 54.840 -0.070 0.000 0.836 18 L CB 0.537 42.594 42.059 -0.002 0.000 1.105 18 L HN 0.842 nan 8.230 nan 0.000 0.477 19 A N 2.551 125.330 122.820 -0.069 0.000 2.462 19 A HA 0.252 4.572 4.320 -0.001 0.000 0.243 19 A C 0.326 177.893 177.584 -0.029 0.000 1.076 19 A CA -0.059 51.940 52.037 -0.062 0.000 0.773 19 A CB 0.529 19.501 19.000 -0.046 0.000 1.010 19 A HN 0.690 nan 8.150 nan 0.000 0.493 20 S N 0.043 115.729 115.700 -0.023 0.000 2.603 20 S HA 0.287 4.756 4.470 -0.001 0.000 0.268 20 S C 0.482 175.086 174.600 0.007 0.000 1.317 20 S CA -0.285 57.918 58.200 0.006 0.000 1.012 20 S CB 0.478 63.681 63.200 0.006 0.000 0.926 20 S HN 0.638 nan 8.310 nan 0.000 0.539 21 E N 1.109 121.321 120.200 0.019 0.000 2.601 21 E HA 0.185 4.534 4.350 -0.001 0.000 0.219 21 E C -0.263 176.343 176.600 0.010 0.000 0.964 21 E CA -0.035 56.374 56.400 0.014 0.000 1.050 21 E CB 0.172 29.884 29.700 0.021 0.000 1.068 21 E HN 0.591 nan 8.360 nan 0.000 0.496 22 c N 1.173 119.780 118.600 0.010 0.000 2.637 22 c HA 0.282 4.852 4.570 -0.001 0.000 0.418 22 c C 1.756 175.845 174.090 -0.002 0.000 1.319 22 c CA -0.142 56.186 56.329 -0.001 0.000 1.949 22 c CB 0.313 42.821 42.510 -0.003 0.000 2.639 22 c HN 0.312 nan 8.230 nan 0.000 0.594 23 R N 0.111 120.607 120.500 -0.007 0.000 2.507 23 R HA 0.101 4.440 4.340 -0.001 0.000 0.230 23 R C 0.152 176.450 176.300 -0.003 0.000 0.897 23 R CA -0.218 55.881 56.100 -0.003 0.000 1.006 23 R CB 0.235 30.534 30.300 -0.003 0.000 1.341 23 R HN 0.741 nan 8.270 nan 0.000 0.604 24 E N 2.240 122.433 120.200 -0.011 0.000 2.493 24 E HA -0.005 4.344 4.350 -0.001 0.000 0.255 24 E C -0.164 176.437 176.600 0.002 0.000 0.999 24 E CA 0.435 56.828 56.400 -0.011 0.000 0.934 24 E CB 0.615 30.299 29.700 -0.027 0.000 0.940 24 E HN -0.029 nan 8.360 nan 0.000 0.473 25 R N 2.264 122.770 120.500 0.010 0.000 2.549 25 R HA 0.364 4.704 4.340 -0.001 0.000 0.267 25 R C -0.491 175.829 176.300 0.033 0.000 1.045 25 R CA -0.887 55.229 56.100 0.027 0.000 1.115 25 R CB 0.742 31.060 30.300 0.029 0.000 1.121 25 R HN 0.298 nan 8.270 nan 0.000 0.543 26 L N 0.263 121.520 121.223 0.057 0.000 2.331 26 L HA 0.311 4.651 4.340 -0.001 0.000 0.275 26 L C -0.356 176.557 176.870 0.071 0.000 1.022 26 L CA 0.034 54.917 54.840 0.073 0.000 0.812 26 L CB 2.054 44.181 42.059 0.114 0.000 1.257 26 L HN 0.504 nan 8.230 nan 0.000 0.435 27 T N 4.659 119.251 114.554 0.064 0.000 2.727 27 T HA 0.342 4.692 4.350 -0.001 0.000 0.298 27 T C 0.250 174.990 174.700 0.067 0.000 0.942 27 T CA -0.280 61.853 62.100 0.055 0.000 0.997 27 T CB 0.064 68.955 68.868 0.039 0.000 0.917 27 T HN 0.398 nan 8.240 nan 0.000 0.487 28 R N 3.919 124.455 120.500 0.061 0.000 2.438 28 R HA 0.315 4.655 4.340 -0.001 0.000 0.287 28 R C -2.179 174.145 176.300 0.040 0.000 1.077 28 R CA -1.344 54.789 56.100 0.055 0.000 1.034 28 R CB 0.413 30.738 30.300 0.042 0.000 0.993 28 R HN 0.397 nan 8.270 nan 0.000 0.459 29 P HA 0.156 nan 4.420 nan 0.000 0.300 29 P C -0.818 176.529 177.300 0.078 0.000 1.326 29 P CA -0.547 62.579 63.100 0.044 0.000 0.844 29 P CB 1.437 33.151 31.700 0.024 0.000 0.992 30 V N 4.338 124.317 119.914 0.108 0.000 2.673 30 V HA 0.038 4.158 4.120 -0.001 0.000 0.303 30 V C 2.152 178.347 176.094 0.169 0.000 1.046 30 V CA 0.238 62.633 62.300 0.160 0.000 1.126 30 V CB 0.376 32.329 31.823 0.216 0.000 0.934 30 V HN 0.680 nan 8.190 nan 0.000 0.487 31 R N 2.905 123.518 120.500 0.189 0.000 2.140 31 R HA 0.087 4.426 4.340 -0.001 0.000 0.213 31 R C -0.116 176.259 176.300 0.125 0.000 1.059 31 R CA 0.445 56.624 56.100 0.132 0.000 1.000 31 R CB 0.206 30.555 30.300 0.082 0.000 0.910 31 R HN 0.661 nan 8.270 nan 0.000 0.455 32 Y N -0.608 119.839 120.300 0.245 0.000 2.457 32 Y HA 0.462 5.012 4.550 -0.000 0.000 0.333 32 Y C -0.629 175.448 175.900 0.294 0.000 1.119 32 Y CA -0.870 57.409 58.100 0.297 0.000 1.143 32 Y CB 2.350 41.016 38.460 0.344 0.000 1.230 32 Y HN -0.332 nan 8.280 nan 0.000 0.469 33 V N 3.353 123.577 119.914 0.518 0.000 2.524 33 V HA 0.374 4.493 4.120 -0.001 0.000 0.297 33 V C -1.090 175.224 176.094 0.366 0.000 1.035 33 V CA -0.873 61.649 62.300 0.370 0.000 0.867 33 V CB 1.522 33.518 31.823 0.288 0.000 1.004 33 V HN 0.482 nan 8.190 nan 0.000 0.426 34 V N 5.547 125.632 119.914 0.285 0.000 2.435 34 V HA 0.536 4.655 4.120 -0.001 0.000 0.290 34 V C -0.089 176.097 176.094 0.153 0.000 1.030 34 V CA -0.680 61.756 62.300 0.226 0.000 0.881 34 V CB 1.897 33.857 31.823 0.227 0.000 0.983 34 V HN 0.572 nan 8.190 nan 0.000 0.445 35 V N 4.623 124.645 119.914 0.180 0.000 2.435 35 V HA 0.758 4.878 4.120 -0.001 0.000 0.290 35 V C 0.236 176.444 176.094 0.190 0.000 1.030 35 V CA -0.036 62.373 62.300 0.182 0.000 0.881 35 V CB 1.685 33.613 31.823 0.175 0.000 0.983 35 V HN 1.102 nan 8.190 nan 0.000 0.445 36 S N 3.099 118.919 115.700 0.199 0.000 2.685 36 S HA 0.726 5.196 4.470 -0.001 0.000 0.282 36 S C -1.058 173.741 174.600 0.332 0.000 1.159 36 S CA -0.825 57.530 58.200 0.258 0.000 0.833 36 S CB 2.287 65.626 63.200 0.232 0.000 1.151 36 S HN 0.974 nan 8.310 nan 0.000 0.485 37 H N -0.997 118.196 119.070 0.205 0.000 2.670 37 H HA 0.593 5.148 4.556 -0.001 0.000 0.361 37 H C 0.737 176.142 175.328 0.128 0.000 1.169 37 H CA -0.041 56.141 56.048 0.224 0.000 1.198 37 H CB 1.085 31.030 29.762 0.305 0.000 1.700 37 H HN 0.814 nan 8.280 nan 0.000 0.542 38 T N -1.609 112.888 114.554 -0.096 0.000 3.014 38 T HA 0.234 4.583 4.350 -0.001 0.000 0.263 38 T C 1.385 175.910 174.700 -0.292 0.000 1.078 38 T CA 1.000 63.028 62.100 -0.120 0.000 1.135 38 T CB -0.489 68.335 68.868 -0.074 0.000 0.895 38 T HN 1.322 nan 8.240 nan 0.000 0.480 39 A N 0.366 122.832 122.820 -0.589 0.000 2.952 39 A HA 0.066 4.385 4.320 -0.001 0.000 0.252 39 A C 0.898 178.331 177.584 -0.251 0.000 1.323 39 A CA 1.027 52.771 52.037 -0.488 0.000 0.957 39 A CB -2.197 16.567 19.000 -0.393 0.000 1.130 39 A HN 1.222 nan 8.150 nan 0.000 0.799 40 G N -1.083 107.590 108.800 -0.211 0.000 2.795 40 G HA2 0.621 4.581 3.960 -0.001 0.000 0.267 40 G HA3 0.621 4.581 3.960 -0.001 0.000 0.267 40 G C 0.197 175.012 174.900 -0.141 0.000 1.362 40 G CA 0.329 45.330 45.100 -0.166 0.000 1.048 40 G HN 0.860 nan 8.290 nan 0.000 0.547 41 S N -0.047 115.571 115.700 -0.137 0.000 2.593 41 S HA 0.301 4.770 4.470 -0.001 0.000 0.269 41 S C 0.164 174.703 174.600 -0.101 0.000 1.334 41 S CA -0.484 57.624 58.200 -0.153 0.000 1.015 41 S CB 0.364 63.458 63.200 -0.177 0.000 0.912 41 S HN 0.712 nan 8.310 nan 0.000 0.541 42 H N -1.418 117.602 119.070 -0.084 0.000 2.649 42 H HA 0.779 5.334 4.556 -0.001 0.000 0.337 42 H C -0.430 174.879 175.328 -0.032 0.000 1.282 42 H CA -1.093 54.929 56.048 -0.044 0.000 1.333 42 H CB 0.662 30.423 29.762 -0.002 0.000 1.787 42 H HN 0.787 nan 8.280 nan 0.000 0.632 43 c N 0.048 118.750 118.600 0.170 0.000 3.170 43 c HA 0.317 4.886 4.570 -0.001 0.000 0.319 43 c C -0.339 173.831 174.090 0.132 0.000 1.260 43 c CA -0.568 55.806 56.329 0.075 0.000 1.374 43 c CB 1.664 44.160 42.510 -0.022 0.000 1.739 43 c HN 1.015 nan 8.230 nan 0.000 0.479 44 D N 0.028 120.492 120.400 0.106 0.000 2.582 44 D HA 0.273 4.912 4.640 -0.001 0.000 0.246 44 D C 0.176 176.525 176.300 0.082 0.000 1.334 44 D CA 0.301 54.364 54.000 0.106 0.000 0.805 44 D CB 0.178 41.047 40.800 0.115 0.000 1.087 44 D HN 1.035 nan 8.370 nan 0.000 0.499 45 T N -4.219 110.379 114.554 0.072 0.000 2.903 45 T HA 0.501 4.850 4.350 -0.001 0.000 0.299 45 T C -2.410 172.345 174.700 0.092 0.000 1.093 45 T CA -1.789 60.354 62.100 0.071 0.000 1.002 45 T CB 2.524 71.424 68.868 0.054 0.000 1.127 45 T HN -0.427 nan 8.240 nan 0.000 0.488 46 P HA -0.064 nan 4.420 nan 0.000 0.216 46 P C 1.687 179.071 177.300 0.140 0.000 1.153 46 P CA 1.802 64.997 63.100 0.158 0.000 0.858 46 P CB -0.202 31.569 31.700 0.118 0.000 0.789 47 A N 0.022 122.896 122.820 0.090 0.000 1.877 47 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 47 A C 2.396 180.007 177.584 0.045 0.000 1.186 47 A CA 2.560 54.639 52.037 0.071 0.000 0.620 47 A CB -1.651 17.379 19.000 0.051 0.000 0.822 47 A HN 0.344 nan 8.150 nan 0.000 0.443 48 S N -1.324 114.391 115.700 0.025 0.000 2.406 48 S HA -0.151 4.318 4.470 -0.001 0.000 0.228 48 S C 1.875 176.439 174.600 -0.061 0.000 1.020 48 S CA 1.284 59.477 58.200 -0.012 0.000 0.965 48 S CB -1.109 62.085 63.200 -0.011 0.000 0.798 48 S HN 0.544 nan 8.310 nan 0.000 0.488 49 c N 1.759 120.320 118.600 -0.065 0.000 2.467 49 c HA 0.394 4.964 4.570 -0.001 0.000 0.279 49 c C 3.253 177.065 174.090 -0.464 0.000 1.347 49 c CA 0.306 56.485 56.329 -0.251 0.000 1.748 49 c CB -1.506 40.903 42.510 -0.167 0.000 1.977 49 c HN 0.760 nan 8.230 nan 0.000 0.501 50 A N 0.052 122.789 122.820 -0.137 0.000 1.930 50 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 50 A C 2.068 179.631 177.584 -0.035 0.000 1.175 50 A CA 1.974 54.017 52.037 0.009 0.000 0.627 50 A CB -0.610 18.547 19.000 0.262 0.000 0.815 50 A HN 0.565 nan 8.150 nan 0.000 0.443 51 Q N -0.677 119.104 119.800 -0.031 0.000 2.119 51 Q HA -0.195 4.145 4.340 -0.001 0.000 0.201 51 Q C 2.113 178.056 176.000 -0.095 0.000 0.972 51 Q CA 2.093 57.884 55.803 -0.020 0.000 0.847 51 Q CB -0.318 28.412 28.738 -0.014 0.000 0.903 51 Q HN 0.614 nan 8.270 nan 0.000 0.433 52 Q N -0.468 119.222 119.800 -0.183 0.000 2.119 52 Q HA 0.024 4.363 4.340 -0.001 0.000 0.201 52 Q C 1.792 177.607 176.000 -0.308 0.000 0.972 52 Q CA 1.778 57.449 55.803 -0.220 0.000 0.847 52 Q CB -0.613 27.986 28.738 -0.231 0.000 0.903 52 Q HN 0.447 nan 8.270 nan 0.000 0.433 53 A N 0.085 122.603 122.820 -0.505 0.000 1.933 53 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 53 A C 2.052 179.326 177.584 -0.517 0.000 1.175 53 A CA 1.652 53.226 52.037 -0.772 0.000 0.628 53 A CB -0.673 17.459 19.000 -1.446 0.000 0.814 53 A HN 0.568 nan 8.150 nan 0.000 0.444 54 Q N -0.349 119.381 119.800 -0.117 0.000 2.119 54 Q HA -0.207 4.133 4.340 -0.001 0.000 0.201 54 Q C 1.686 177.729 176.000 0.071 0.000 0.972 54 Q CA 1.693 57.624 55.803 0.215 0.000 0.847 54 Q CB -0.136 28.751 28.738 0.249 0.000 0.903 54 Q HN 0.650 nan 8.270 nan 0.000 0.433 55 N N -0.255 118.429 118.700 -0.026 0.000 2.084 55 N HA -0.136 4.603 4.740 -0.001 0.000 0.190 55 N C 1.767 177.245 175.510 -0.053 0.000 1.030 55 N CA 1.396 54.426 53.050 -0.033 0.000 0.849 55 N CB -0.411 38.036 38.487 -0.067 0.000 1.012 55 N HN 0.085 nan 8.380 nan 0.000 0.423 56 V N 1.379 121.215 119.914 -0.131 0.000 2.295 56 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 56 V C 2.528 178.465 176.094 -0.261 0.000 1.049 56 V CA 1.589 63.763 62.300 -0.209 0.000 1.024 56 V CB -0.612 31.083 31.823 -0.213 0.000 0.648 56 V HN 0.387 nan 8.190 nan 0.000 0.447 57 Q N -0.275 119.465 119.800 -0.099 0.000 2.084 57 Q HA -0.234 4.105 4.340 -0.001 0.000 0.202 57 Q C 2.503 178.542 176.000 0.065 0.000 0.978 57 Q CA 2.079 57.914 55.803 0.053 0.000 0.844 57 Q CB -0.245 28.681 28.738 0.314 0.000 0.898 57 Q HN 0.588 nan 8.270 nan 0.000 0.426 58 S N -0.690 115.050 115.700 0.067 0.000 2.370 58 S HA -0.218 4.252 4.470 -0.001 0.000 0.226 58 S C 1.733 176.345 174.600 0.020 0.000 1.033 58 S CA 1.386 59.617 58.200 0.052 0.000 1.011 58 S CB -0.489 62.745 63.200 0.056 0.000 0.852 58 S HN 0.620 nan 8.310 nan 0.000 0.457 59 Y N 1.469 121.721 120.300 -0.080 0.000 2.145 59 Y HA -0.117 4.433 4.550 -0.001 0.000 0.286 59 Y C 2.225 178.077 175.900 -0.080 0.000 1.145 59 Y CA 2.199 60.247 58.100 -0.086 0.000 1.148 59 Y CB -0.752 37.649 38.460 -0.099 0.000 0.981 59 Y HN 0.529 nan 8.280 nan 0.000 0.507 60 H N -2.187 116.765 119.070 -0.195 0.000 2.353 60 H HA -0.144 4.412 4.556 -0.001 0.000 0.300 60 H C 2.200 177.331 175.328 -0.328 0.000 1.090 60 H CA 1.327 57.122 56.048 -0.421 0.000 1.327 60 H CB 0.042 29.734 29.762 -0.116 0.000 1.383 60 H HN 0.222 nan 8.280 nan 0.000 0.508 61 V N 0.605 120.524 119.914 0.008 0.000 2.331 61 V HA -0.126 3.994 4.120 -0.001 0.000 0.242 61 V C 2.296 178.347 176.094 -0.071 0.000 1.034 61 V CA 1.305 63.615 62.300 0.016 0.000 1.027 61 V CB -0.206 31.658 31.823 0.069 0.000 0.667 61 V HN 0.309 nan 8.190 nan 0.000 0.457 62 R N 0.378 120.818 120.500 -0.100 0.000 2.073 62 R HA -0.066 4.273 4.340 -0.001 0.000 0.229 62 R C 2.040 178.222 176.300 -0.197 0.000 1.120 62 R CA 1.583 57.614 56.100 -0.115 0.000 0.967 62 R CB -0.263 29.988 30.300 -0.081 0.000 0.862 62 R HN 0.504 nan 8.270 nan 0.000 0.436 63 N N 0.213 118.694 118.700 -0.365 0.000 2.436 63 N HA 0.034 4.774 4.740 -0.001 0.000 0.178 63 N C 1.706 176.930 175.510 -0.477 0.000 1.026 63 N CA 0.766 53.532 53.050 -0.473 0.000 0.880 63 N CB 0.098 38.100 38.487 -0.808 0.000 1.061 63 N HN 0.112 nan 8.380 nan 0.000 0.434 64 L N -0.231 120.617 121.223 -0.625 0.000 2.509 64 L HA 0.247 4.587 4.340 -0.001 0.000 0.222 64 L C 0.984 177.643 176.870 -0.352 0.000 1.123 64 L CA 0.352 54.817 54.840 -0.624 0.000 0.856 64 L CB -0.389 40.927 42.059 -1.238 0.000 0.985 64 L HN 0.222 nan 8.230 nan 0.000 0.456 65 G N -0.910 107.763 108.800 -0.212 0.000 2.153 65 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.252 65 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.252 65 G C -0.129 174.877 174.900 0.177 0.000 0.994 65 G CA -0.283 44.810 45.100 -0.011 0.000 0.698 65 G HN 0.167 nan 8.290 nan 0.000 0.521 66 W N -0.505 120.765 121.300 -0.049 0.000 2.126 66 W HA 0.489 5.148 4.660 -0.001 0.000 0.346 66 W C 1.995 178.505 176.519 -0.015 0.000 1.279 66 W CA -0.959 56.362 57.345 -0.041 0.000 1.259 66 W CB -0.306 29.117 29.460 -0.062 0.000 1.133 66 W HN 0.528 nan 8.180 nan 0.000 0.592 67 c N -1.281 117.435 118.600 0.194 0.000 2.437 67 c HA 0.022 4.591 4.570 -0.001 0.000 0.283 67 c C 0.388 174.548 174.090 0.118 0.000 1.424 67 c CA 0.795 57.188 56.329 0.106 0.000 1.782 67 c CB -1.249 41.285 42.510 0.041 0.000 1.833 67 c HN 0.609 nan 8.230 nan 0.000 0.532 68 D N -2.093 118.418 120.400 0.184 0.000 2.769 68 D HA 0.210 4.849 4.640 -0.001 0.000 0.309 68 D C -1.027 175.458 176.300 0.307 0.000 1.315 68 D CA -0.366 53.749 54.000 0.192 0.000 0.780 68 D CB 1.247 42.121 40.800 0.123 0.000 1.312 68 D HN 0.049 nan 8.370 nan 0.000 0.437 69 V N 1.289 121.391 119.914 0.314 0.000 2.788 69 V HA 0.400 4.520 4.120 -0.001 0.000 0.307 69 V C 1.591 177.903 176.094 0.364 0.000 1.069 69 V CA 1.508 64.049 62.300 0.401 0.000 1.173 69 V CB 1.019 33.013 31.823 0.286 0.000 0.925 69 V HN 0.703 nan 8.190 nan 0.000 0.492 70 G N 5.302 114.381 108.800 0.466 0.000 2.422 70 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.218 70 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.218 70 G C 0.366 175.248 174.900 -0.031 0.000 1.140 70 G CA 0.353 45.474 45.100 0.035 0.000 0.775 70 G HN 0.741 nan 8.290 nan 0.000 0.545 71 Y N 0.041 120.488 120.300 0.246 0.000 2.326 71 Y HA 0.242 4.791 4.550 -0.001 0.000 0.333 71 Y C 1.445 177.304 175.900 -0.069 0.000 1.240 71 Y CA -0.472 57.666 58.100 0.064 0.000 1.365 71 Y CB 0.745 39.227 38.460 0.036 0.000 1.289 71 Y HN -0.066 nan 8.280 nan 0.000 0.548 72 N N 0.595 119.264 118.700 -0.052 0.000 2.300 72 N HA 0.058 4.798 4.740 -0.001 0.000 0.179 72 N C -1.130 173.890 175.510 -0.818 0.000 1.016 72 N CA 0.851 53.665 53.050 -0.394 0.000 0.876 72 N CB 0.166 38.443 38.487 -0.351 0.000 0.979 72 N HN 0.382 nan 8.380 nan 0.000 0.432 73 F N -0.132 119.760 119.950 -0.097 0.000 2.591 73 F HA 0.435 4.962 4.527 -0.001 0.000 0.309 73 F C -0.856 174.868 175.800 -0.126 0.000 1.098 73 F CA -1.051 56.870 58.000 -0.132 0.000 0.937 73 F CB 1.662 40.510 39.000 -0.253 0.000 1.250 73 F HN -0.304 nan 8.300 nan 0.000 0.447 74 L N 4.502 125.768 121.223 0.072 0.000 2.334 74 L HA 0.580 4.919 4.340 -0.001 0.000 0.276 74 L C -0.618 176.219 176.870 -0.056 0.000 1.014 74 L CA -0.753 54.038 54.840 -0.083 0.000 0.815 74 L CB 1.885 43.856 42.059 -0.147 0.000 1.268 74 L HN 0.431 nan 8.230 nan 0.000 0.428 75 I N 1.705 122.138 120.570 -0.229 0.000 2.433 75 I HA 0.531 4.701 4.170 -0.001 0.000 0.292 75 I C 0.565 176.634 176.117 -0.080 0.000 1.001 75 I CA -0.339 60.812 61.300 -0.247 0.000 1.119 75 I CB 1.504 39.009 38.000 -0.825 0.000 1.289 75 I HN 0.565 nan 8.210 nan 0.000 0.438 76 G N 3.658 112.508 108.800 0.083 0.000 2.441 76 G HA2 0.434 4.393 3.960 -0.001 0.000 0.334 76 G HA3 0.434 4.393 3.960 -0.001 0.000 0.334 76 G C 0.266 175.253 174.900 0.145 0.000 1.161 76 G CA -0.348 44.813 45.100 0.103 0.000 0.935 76 G HN 0.683 nan 8.290 nan 0.000 0.488 77 E N -0.028 120.266 120.200 0.157 0.000 2.516 77 E HA -0.088 4.261 4.350 -0.001 0.000 0.199 77 E C 0.979 177.650 176.600 0.118 0.000 1.069 77 E CA 0.611 57.099 56.400 0.148 0.000 0.876 77 E CB 0.310 30.102 29.700 0.154 0.000 0.843 77 E HN 0.637 nan 8.360 nan 0.000 0.530 78 D N -0.401 120.074 120.400 0.125 0.000 2.349 78 D HA -0.018 4.621 4.640 -0.001 0.000 0.224 78 D C 1.300 177.657 176.300 0.095 0.000 1.029 78 D CA 0.699 54.766 54.000 0.111 0.000 0.879 78 D CB -0.031 40.851 40.800 0.138 0.000 0.906 78 D HN 0.144 nan 8.370 nan 0.000 0.528 79 G N 0.042 108.900 108.800 0.097 0.000 2.143 79 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.248 79 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.248 79 G C -0.094 174.827 174.900 0.035 0.000 0.991 79 G CA 0.392 45.530 45.100 0.064 0.000 0.689 79 G HN 0.414 nan 8.290 nan 0.000 0.522 80 L N -0.314 120.943 121.223 0.056 0.000 2.333 80 L HA 0.754 5.094 4.340 -0.001 0.000 0.269 80 L C 0.440 177.265 176.870 -0.075 0.000 1.010 80 L CA -1.466 53.343 54.840 -0.051 0.000 0.818 80 L CB 2.106 44.083 42.059 -0.137 0.000 1.306 80 L HN -0.085 nan 8.230 nan 0.000 0.430 81 V N 1.108 120.907 119.914 -0.192 0.000 2.472 81 V HA 0.332 4.452 4.120 -0.001 0.000 0.290 81 V C -0.984 174.942 176.094 -0.279 0.000 1.037 81 V CA -0.490 61.732 62.300 -0.129 0.000 0.908 81 V CB 1.399 33.143 31.823 -0.132 0.000 0.985 81 V HN 0.372 nan 8.190 nan 0.000 0.454 82 Y N 1.750 122.049 120.300 -0.002 0.000 2.335 82 Y HA 0.365 4.915 4.550 -0.000 0.000 0.338 82 Y C 0.486 176.484 175.900 0.163 0.000 0.977 82 Y CA -0.826 57.281 58.100 0.012 0.000 1.114 82 Y CB 1.269 39.544 38.460 -0.307 0.000 1.182 82 Y HN 0.683 nan 8.280 nan 0.000 0.463 83 E N 2.328 122.770 120.200 0.403 0.000 2.351 83 E HA 0.314 4.663 4.350 -0.001 0.000 0.266 83 E C 0.204 177.000 176.600 0.326 0.000 1.031 83 E CA 0.148 56.723 56.400 0.292 0.000 0.911 83 E CB 0.480 30.327 29.700 0.245 0.000 0.986 83 E HN 0.935 nan 8.360 nan 0.000 0.446 84 G N 4.201 112.971 108.800 -0.049 0.000 3.441 84 G HA2 0.028 3.988 3.960 -0.001 0.000 0.195 84 G HA3 0.028 3.988 3.960 -0.001 0.000 0.195 84 G C 0.699 175.551 174.900 -0.080 0.000 1.633 84 G CA -0.374 44.764 45.100 0.063 0.000 0.895 84 G HN 0.567 nan 8.290 nan 0.000 0.654 85 R N 0.321 120.730 120.500 -0.152 0.000 2.189 85 R HA 0.191 4.530 4.340 -0.001 0.000 0.223 85 R C 1.420 177.563 176.300 -0.261 0.000 1.092 85 R CA 0.793 56.811 56.100 -0.137 0.000 0.989 85 R CB -0.453 29.802 30.300 -0.075 0.000 0.876 85 R HN 0.818 nan 8.270 nan 0.000 0.457 86 G N -0.214 108.210 108.800 -0.628 0.000 2.587 86 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.212 86 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.212 86 G C -0.027 174.575 174.900 -0.497 0.000 1.327 86 G CA -0.122 44.533 45.100 -0.742 0.000 0.898 86 G HN 0.363 nan 8.290 nan 0.000 0.551 87 W N 0.346 121.692 121.300 0.077 0.000 2.523 87 W HA 0.173 4.833 4.660 -0.000 0.000 0.278 87 W C 2.303 178.876 176.519 0.090 0.000 1.236 87 W CA 0.681 58.125 57.345 0.165 0.000 1.306 87 W CB 0.084 29.658 29.460 0.189 0.000 1.101 87 W HN 0.427 nan 8.180 nan 0.000 0.577 88 N N -0.153 118.710 118.700 0.273 0.000 2.203 88 N HA 0.097 4.837 4.740 -0.001 0.000 0.207 88 N C -0.192 175.378 175.510 0.101 0.000 1.130 88 N CA 0.580 53.734 53.050 0.174 0.000 0.861 88 N CB 0.874 39.449 38.487 0.146 0.000 1.005 88 N HN -0.058 nan 8.380 nan 0.000 0.507 89 I N 1.238 121.850 120.570 0.070 0.000 2.406 89 I HA 0.204 4.374 4.170 -0.001 0.000 0.290 89 I C 0.573 176.711 176.117 0.035 0.000 0.999 89 I CA -1.071 60.250 61.300 0.034 0.000 1.124 89 I CB 2.001 40.005 38.000 0.006 0.000 1.289 89 I HN -0.208 nan 8.210 nan 0.000 0.441 90 K N 3.348 123.766 120.400 0.029 0.000 2.489 90 K HA 0.289 4.609 4.320 -0.001 0.000 0.278 90 K C 0.409 177.013 176.600 0.007 0.000 1.000 90 K CA 0.139 56.442 56.287 0.027 0.000 1.012 90 K CB 0.726 33.221 32.500 -0.008 0.000 0.903 90 K HN 0.900 nan 8.250 nan 0.000 0.485 91 G N 1.011 109.844 108.800 0.054 0.000 2.613 91 G HA2 0.617 4.576 3.960 -0.001 0.000 0.303 91 G HA3 0.617 4.576 3.960 -0.001 0.000 0.303 91 G C -1.316 173.492 174.900 -0.154 0.000 1.312 91 G CA -0.639 44.498 45.100 0.062 0.000 1.036 91 G HN 0.647 nan 8.290 nan 0.000 0.513 92 A N -0.415 122.270 122.820 -0.226 0.000 2.893 92 A HA 0.634 4.953 4.320 -0.001 0.000 0.333 92 A C -0.122 177.211 177.584 -0.419 0.000 1.152 92 A CA -0.278 51.431 52.037 -0.547 0.000 0.782 92 A CB -0.077 18.317 19.000 -1.010 0.000 1.108 92 A HN 1.075 nan 8.150 nan 0.000 0.469 93 H N -1.868 117.093 119.070 -0.182 0.000 3.950 93 H HA 0.532 5.088 4.556 -0.001 0.000 0.262 93 H C 0.444 175.714 175.328 -0.097 0.000 1.115 93 H CA 0.618 56.612 56.048 -0.091 0.000 1.171 93 H CB 0.504 30.287 29.762 0.034 0.000 1.477 93 H HN 0.593 nan 8.280 nan 0.000 0.729 94 A N 0.999 123.630 122.820 -0.316 0.000 2.585 94 A HA 0.702 5.022 4.320 -0.001 0.000 0.281 94 A C 0.941 178.630 177.584 0.174 0.000 0.945 94 A CA 0.111 52.165 52.037 0.028 0.000 1.031 94 A CB -0.443 18.618 19.000 0.102 0.000 1.221 94 A HN 1.114 nan 8.150 nan 0.000 0.496 95 G N 0.634 109.483 108.800 0.081 0.000 2.781 95 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.683 95 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.683 95 G C -1.337 173.607 174.900 0.072 0.000 1.390 95 G CA -0.221 44.953 45.100 0.124 0.000 0.850 95 G HN 0.205 nan 8.290 nan 0.000 0.557 96 P HA -0.060 nan 4.420 nan 0.000 0.222 96 P C 1.470 178.709 177.300 -0.103 0.000 1.147 96 P CA 2.086 65.158 63.100 -0.046 0.000 0.790 96 P CB 0.032 31.710 31.700 -0.036 0.000 0.780 97 T N -2.159 112.317 114.554 -0.129 0.000 3.035 97 T HA -0.001 4.349 4.350 -0.001 0.000 0.259 97 T C 1.244 175.409 174.700 -0.891 0.000 1.078 97 T CA 0.832 62.660 62.100 -0.454 0.000 1.132 97 T CB -0.440 68.148 68.868 -0.467 0.000 0.900 97 T HN 0.182 nan 8.240 nan 0.000 0.480 98 W N 1.812 123.062 121.300 -0.084 0.000 2.574 98 W HA 0.262 4.922 4.660 -0.001 0.000 0.282 98 W C 2.003 178.481 176.519 -0.068 0.000 1.197 98 W CA -0.465 56.832 57.345 -0.081 0.000 1.376 98 W CB -0.786 28.634 29.460 -0.067 0.000 1.091 98 W HN 0.057 nan 8.180 nan 0.000 0.569 99 N N 1.045 119.739 118.700 -0.011 0.000 2.182 99 N HA -0.177 4.563 4.740 -0.001 0.000 0.192 99 N C -0.850 174.648 175.510 -0.020 0.000 1.007 99 N CA 1.841 54.822 53.050 -0.114 0.000 0.873 99 N CB -1.995 36.355 38.487 -0.227 0.000 0.998 99 N HN 0.224 nan 8.380 nan 0.000 0.436 100 P HA 0.052 nan 4.420 nan 0.000 0.235 100 P C 1.099 178.407 177.300 0.014 0.000 1.177 100 P CA 0.812 63.894 63.100 -0.030 0.000 0.785 100 P CB 0.050 31.705 31.700 -0.076 0.000 0.885 101 I N -3.554 117.030 120.570 0.022 0.000 4.081 101 I HA 0.291 4.461 4.170 -0.001 0.000 0.333 101 I C 0.317 176.585 176.117 0.252 0.000 1.413 101 I CA -0.446 60.914 61.300 0.100 0.000 1.110 101 I CB 0.146 38.158 38.000 0.019 0.000 1.082 101 I HN -0.167 nan 8.210 nan 0.000 0.402 102 S N 0.452 116.323 115.700 0.284 0.000 2.732 102 S HA 0.709 5.179 4.470 -0.001 0.000 0.293 102 S C -0.898 173.915 174.600 0.356 0.000 1.159 102 S CA -0.769 57.661 58.200 0.384 0.000 0.847 102 S CB 2.466 65.958 63.200 0.487 0.000 1.169 102 S HN 0.041 nan 8.310 nan 0.000 0.501 103 I N 1.393 122.162 120.570 0.332 0.000 2.418 103 I HA 0.527 4.697 4.170 -0.001 0.000 0.287 103 I C 0.509 176.674 176.117 0.079 0.000 1.008 103 I CA -0.302 61.150 61.300 0.253 0.000 1.104 103 I CB 0.971 39.194 38.000 0.373 0.000 1.264 103 I HN 1.014 nan 8.210 nan 0.000 0.438 104 G N 7.648 116.286 108.800 -0.271 0.000 2.335 104 G HA2 0.679 4.638 3.960 -0.001 0.000 0.316 104 G HA3 0.679 4.638 3.960 -0.001 0.000 0.316 104 G C -0.475 174.294 174.900 -0.219 0.000 1.129 104 G CA -0.410 44.260 45.100 -0.717 0.000 0.899 104 G HN 0.603 nan 8.290 nan 0.000 0.448 105 I N 0.016 120.542 120.570 -0.074 0.000 2.509 105 I HA 0.820 4.989 4.170 -0.001 0.000 0.293 105 I C -0.620 175.429 176.117 -0.114 0.000 1.020 105 I CA -0.852 60.428 61.300 -0.032 0.000 1.088 105 I CB 2.542 40.547 38.000 0.009 0.000 1.267 105 I HN 0.366 nan 8.210 nan 0.000 0.430 106 S N 5.188 120.706 115.700 -0.303 0.000 2.538 106 S HA 0.662 5.132 4.470 -0.001 0.000 0.288 106 S C -1.063 173.379 174.600 -0.263 0.000 1.108 106 S CA -0.454 57.526 58.200 -0.367 0.000 0.971 106 S CB 0.990 63.489 63.200 -1.167 0.000 1.041 106 S HN 0.465 nan 8.310 nan 0.000 0.483 107 F N 4.007 123.941 119.950 -0.027 0.000 2.424 107 F HA 0.391 4.918 4.527 -0.001 0.000 0.356 107 F C 0.937 176.846 175.800 0.183 0.000 1.110 107 F CA -0.434 57.630 58.000 0.107 0.000 1.161 107 F CB 0.792 39.870 39.000 0.130 0.000 1.115 107 F HN 0.406 nan 8.300 nan 0.000 0.507 108 M N 4.316 124.031 119.600 0.192 0.000 2.429 108 M HA 0.399 4.879 4.480 -0.001 0.000 0.334 108 M C 0.594 176.990 176.300 0.160 0.000 1.560 108 M CA 0.347 55.693 55.300 0.077 0.000 1.291 108 M CB -0.561 32.002 32.600 -0.061 0.000 1.754 108 M HN 0.857 nan 8.290 nan 0.000 0.456 109 G N 2.285 111.082 108.800 -0.005 0.000 2.356 109 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.288 109 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.288 109 G C -2.055 172.532 174.900 -0.521 0.000 1.302 109 G CA -0.921 44.030 45.100 -0.248 0.000 0.887 109 G HN 0.542 nan 8.290 nan 0.000 0.521 110 N N -0.318 118.012 118.700 -0.616 0.000 2.479 110 N HA 0.494 5.234 4.740 -0.001 0.000 0.261 110 N C -1.196 174.039 175.510 -0.458 0.000 0.979 110 N CA -0.631 52.249 53.050 -0.284 0.000 0.930 110 N CB 0.816 39.225 38.487 -0.129 0.000 1.172 110 N HN 0.460 nan 8.380 nan 0.000 0.499 111 Y N 3.631 124.111 120.300 0.300 0.000 2.845 111 Y HA 0.248 4.797 4.550 -0.000 0.000 0.385 111 Y C 1.327 177.174 175.900 -0.088 0.000 1.133 111 Y CA -0.514 57.584 58.100 -0.002 0.000 1.660 111 Y CB 0.450 38.854 38.460 -0.094 0.000 1.683 111 Y HN 0.423 nan 8.280 nan 0.000 0.503 112 M N 0.026 119.637 119.600 0.018 0.000 2.412 112 M HA 0.060 4.540 4.480 -0.001 0.000 0.263 112 M C 0.455 176.757 176.300 0.003 0.000 1.122 112 M CA 1.477 56.775 55.300 -0.003 0.000 1.179 112 M CB -0.354 32.253 32.600 0.013 0.000 1.335 112 M HN 0.461 nan 8.290 nan 0.000 0.465 113 N N -0.711 117.994 118.700 0.010 0.000 2.291 113 N HA 0.225 4.965 4.740 -0.001 0.000 0.244 113 N C -0.490 175.032 175.510 0.020 0.000 1.216 113 N CA -0.102 52.953 53.050 0.009 0.000 0.879 113 N CB 1.339 39.827 38.487 0.003 0.000 1.167 113 N HN 0.056 nan 8.380 nan 0.000 0.515 114 R N 0.530 121.062 120.500 0.054 0.000 2.836 114 R HA 0.632 4.971 4.340 -0.001 0.000 0.269 114 R C -1.438 174.969 176.300 0.177 0.000 1.010 114 R CA -1.011 55.149 56.100 0.100 0.000 0.930 114 R CB 2.576 32.933 30.300 0.095 0.000 1.218 114 R HN -0.058 nan 8.270 nan 0.000 0.473 115 V N -0.305 119.669 119.914 0.099 0.000 2.686 115 V HA 0.582 4.702 4.120 -0.001 0.000 0.306 115 V C -2.804 173.201 176.094 -0.150 0.000 1.065 115 V CA -2.370 59.887 62.300 -0.070 0.000 0.894 115 V CB 2.050 33.816 31.823 -0.095 0.000 1.004 115 V HN 0.532 nan 8.190 nan 0.000 0.424 116 P HA 0.352 nan 4.420 nan 0.000 0.268 116 P C -2.611 174.617 177.300 -0.120 0.000 1.205 116 P CA -0.584 62.322 63.100 -0.324 0.000 0.771 116 P CB -0.014 31.355 31.700 -0.552 0.000 0.858 117 P HA 0.012 nan 4.420 nan 0.000 0.270 117 P C -1.753 175.558 177.300 0.019 0.000 1.227 117 P CA -0.781 62.322 63.100 0.005 0.000 0.788 117 P CB -0.476 31.242 31.700 0.031 0.000 0.926 118 P HA -0.196 nan 4.420 nan 0.000 0.216 118 P C 1.411 178.736 177.300 0.041 0.000 1.153 118 P CA 1.774 64.889 63.100 0.025 0.000 0.858 118 P CB -0.194 31.514 31.700 0.014 0.000 0.789 119 R N -0.498 120.026 120.500 0.041 0.000 2.152 119 R HA -0.025 4.314 4.340 -0.001 0.000 0.232 119 R C 2.002 178.343 176.300 0.069 0.000 1.117 119 R CA 1.663 57.789 56.100 0.043 0.000 0.981 119 R CB -1.338 28.985 30.300 0.039 0.000 0.870 119 R HN 0.052 nan 8.270 nan 0.000 0.451 120 A N 2.118 125.004 122.820 0.109 0.000 1.897 120 A HA 0.037 4.357 4.320 -0.001 0.000 0.215 120 A C 2.340 180.092 177.584 0.280 0.000 1.181 120 A CA 0.852 53.001 52.037 0.187 0.000 0.620 120 A CB -0.384 18.773 19.000 0.262 0.000 0.821 120 A HN 0.262 nan 8.150 nan 0.000 0.443 121 L N -0.985 120.390 121.223 0.254 0.000 2.083 121 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 121 L C 2.831 179.782 176.870 0.136 0.000 1.083 121 L CA 1.390 56.404 54.840 0.291 0.000 0.752 121 L CB -0.578 41.601 42.059 0.201 0.000 0.899 121 L HN 0.349 nan 8.230 nan 0.000 0.433 122 R N 0.119 120.650 120.500 0.052 0.000 2.075 122 R HA -0.110 4.230 4.340 -0.001 0.000 0.232 122 R C 2.497 178.779 176.300 -0.030 0.000 1.126 122 R CA 1.261 57.349 56.100 -0.020 0.000 0.963 122 R CB -0.463 29.826 30.300 -0.019 0.000 0.858 122 R HN 0.355 nan 8.270 nan 0.000 0.435 123 A N 1.447 124.266 122.820 -0.002 0.000 1.908 123 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 123 A C 2.397 179.943 177.584 -0.063 0.000 1.181 123 A CA 1.820 53.835 52.037 -0.038 0.000 0.627 123 A CB -0.700 18.280 19.000 -0.033 0.000 0.818 123 A HN 0.406 nan 8.150 nan 0.000 0.445 124 A N -0.583 122.230 122.820 -0.011 0.000 1.865 124 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 124 A C 2.119 179.675 177.584 -0.046 0.000 1.191 124 A CA 1.837 53.883 52.037 0.015 0.000 0.623 124 A CB -0.720 18.477 19.000 0.327 0.000 0.826 124 A HN 0.665 nan 8.150 nan 0.000 0.444 125 Q N -0.845 118.872 119.800 -0.138 0.000 2.224 125 Q HA -0.152 4.187 4.340 -0.001 0.000 0.203 125 Q C 2.005 177.913 176.000 -0.152 0.000 0.970 125 Q CA 1.243 56.901 55.803 -0.241 0.000 0.865 125 Q CB -0.307 28.190 28.738 -0.401 0.000 0.922 125 Q HN 0.885 nan 8.270 nan 0.000 0.445 126 N N 0.563 119.193 118.700 -0.115 0.000 2.106 126 N HA -0.178 4.561 4.740 -0.001 0.000 0.188 126 N C 1.945 177.399 175.510 -0.092 0.000 1.029 126 N CA 0.480 53.475 53.050 -0.092 0.000 0.848 126 N CB 0.051 38.493 38.487 -0.074 0.000 1.007 126 N HN 0.140 nan 8.380 nan 0.000 0.423 127 L N 1.501 122.656 121.223 -0.114 0.000 1.990 127 L HA -0.157 4.183 4.340 -0.001 0.000 0.213 127 L C 2.054 178.898 176.870 -0.043 0.000 1.072 127 L CA 1.551 56.309 54.840 -0.136 0.000 0.755 127 L CB -0.664 41.223 42.059 -0.286 0.000 0.889 127 L HN 0.270 nan 8.230 nan 0.000 0.432 128 L N -0.512 120.658 121.223 -0.088 0.000 2.012 128 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 128 L C 2.756 179.495 176.870 -0.218 0.000 1.073 128 L CA 1.363 56.104 54.840 -0.164 0.000 0.748 128 L CB -1.227 40.663 42.059 -0.281 0.000 0.891 128 L HN 0.434 nan 8.230 nan 0.000 0.431 129 A N -0.511 122.226 122.820 -0.138 0.000 1.940 129 A HA -0.295 4.024 4.320 -0.001 0.000 0.219 129 A C 2.530 180.038 177.584 -0.127 0.000 1.176 129 A CA 1.870 53.849 52.037 -0.096 0.000 0.631 129 A CB -1.267 17.691 19.000 -0.070 0.000 0.814 129 A HN 0.662 nan 8.150 nan 0.000 0.446 130 c N -0.356 118.173 118.600 -0.119 0.000 2.425 130 c HA 0.052 4.622 4.570 -0.001 0.000 0.277 130 c C 2.843 176.749 174.090 -0.307 0.000 1.280 130 c CA 1.137 57.390 56.329 -0.127 0.000 1.744 130 c CB -1.654 40.837 42.510 -0.032 0.000 1.989 130 c HN 0.581 nan 8.230 nan 0.000 0.491 131 G N 0.378 108.884 108.800 -0.490 0.000 2.418 131 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.217 131 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.217 131 G C 1.741 176.242 174.900 -0.664 0.000 1.158 131 G CA 1.323 45.721 45.100 -1.170 0.000 0.771 131 G HN 0.479 nan 8.290 nan 0.000 0.545 132 V N 1.591 121.290 119.914 -0.360 0.000 2.295 132 V HA -0.141 3.978 4.120 -0.001 0.000 0.246 132 V C 3.331 179.328 176.094 -0.161 0.000 1.049 132 V CA 2.044 64.240 62.300 -0.174 0.000 1.024 132 V CB -0.883 30.923 31.823 -0.027 0.000 0.648 132 V HN 0.463 nan 8.190 nan 0.000 0.447 133 A N -0.769 121.956 122.820 -0.158 0.000 2.076 133 A HA -0.121 4.199 4.320 -0.001 0.000 0.220 133 A C 2.134 179.634 177.584 -0.140 0.000 1.160 133 A CA 1.577 53.542 52.037 -0.119 0.000 0.653 133 A CB -0.452 18.490 19.000 -0.097 0.000 0.801 133 A HN 0.551 nan 8.150 nan 0.000 0.455 134 L N -2.291 118.796 121.223 -0.227 0.000 2.375 134 L HA 0.211 4.550 4.340 -0.001 0.000 0.215 134 L C 1.847 178.609 176.870 -0.181 0.000 1.108 134 L CA 0.687 55.396 54.840 -0.220 0.000 0.830 134 L CB -0.015 41.833 42.059 -0.353 0.000 0.959 134 L HN 0.559 nan 8.230 nan 0.000 0.457 135 G N -0.748 107.937 108.800 -0.192 0.000 2.176 135 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.232 135 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.232 135 G C 1.005 175.829 174.900 -0.128 0.000 0.986 135 G CA 0.410 45.438 45.100 -0.121 0.000 0.643 135 G HN 0.361 nan 8.290 nan 0.000 0.522 136 A N -0.577 122.095 122.820 -0.246 0.000 1.968 136 A HA 0.596 4.915 4.320 -0.001 0.000 0.217 136 A C 1.203 178.722 177.584 -0.108 0.000 1.169 136 A CA 1.208 53.133 52.037 -0.187 0.000 0.638 136 A CB 0.041 18.804 19.000 -0.394 0.000 0.812 136 A HN 0.705 nan 8.150 nan 0.000 0.446 137 L N 0.179 121.284 121.223 -0.197 0.000 2.334 137 L HA 0.350 4.690 4.340 -0.001 0.000 0.276 137 L C 0.449 177.331 176.870 0.019 0.000 1.014 137 L CA -1.104 53.698 54.840 -0.063 0.000 0.815 137 L CB 1.646 43.600 42.059 -0.175 0.000 1.268 137 L HN 0.466 nan 8.230 nan 0.000 0.428 138 R N 0.880 121.445 120.500 0.108 0.000 2.590 138 R HA 0.077 4.417 4.340 -0.001 0.000 0.274 138 R C 0.947 177.357 176.300 0.183 0.000 1.061 138 R CA 0.347 56.513 56.100 0.111 0.000 1.081 138 R CB 0.961 31.322 30.300 0.101 0.000 0.984 138 R HN 0.827 nan 8.270 nan 0.000 0.448 139 S N 2.757 118.527 115.700 0.117 0.000 2.380 139 S HA -0.284 4.185 4.470 -0.001 0.000 0.229 139 S C 0.933 175.632 174.600 0.165 0.000 1.043 139 S CA 1.577 59.859 58.200 0.136 0.000 1.038 139 S CB -0.757 62.480 63.200 0.062 0.000 0.872 139 S HN 0.924 nan 8.310 nan 0.000 0.456 140 N N 0.730 119.475 118.700 0.075 0.000 2.920 140 N HA 0.279 5.019 4.740 -0.001 0.000 0.310 140 N C -0.204 175.286 175.510 -0.033 0.000 1.384 140 N CA -1.026 51.996 53.050 -0.046 0.000 1.083 140 N CB -0.196 38.234 38.487 -0.095 0.000 1.389 140 N HN 0.635 nan 8.380 nan 0.000 0.521 141 Y N -0.517 119.885 120.300 0.170 0.000 2.511 141 Y HA 0.260 4.810 4.550 -0.001 0.000 0.347 141 Y C -0.153 175.820 175.900 0.121 0.000 1.257 141 Y CA -0.918 57.242 58.100 0.100 0.000 1.469 141 Y CB 0.514 39.037 38.460 0.106 0.000 1.353 141 Y HN 0.143 nan 8.280 nan 0.000 0.617 142 E N 1.554 121.807 120.200 0.089 0.000 2.183 142 E HA 0.538 4.888 4.350 -0.001 0.000 0.271 142 E C -1.390 175.351 176.600 0.236 0.000 0.919 142 E CA -1.160 55.233 56.400 -0.011 0.000 0.781 142 E CB 2.457 31.957 29.700 -0.332 0.000 1.140 142 E HN 0.501 nan 8.360 nan 0.000 0.402 143 V N 3.832 123.920 119.914 0.290 0.000 2.394 143 V HA 0.307 4.427 4.120 -0.001 0.000 0.282 143 V C 0.103 176.323 176.094 0.210 0.000 1.031 143 V CA -0.520 62.016 62.300 0.392 0.000 0.881 143 V CB 1.078 33.243 31.823 0.569 0.000 0.982 143 V HN 0.523 nan 8.190 nan 0.000 0.451 144 K N 2.292 122.872 120.400 0.298 0.000 2.395 144 K HA 0.680 4.999 4.320 -0.001 0.000 0.247 144 K C 0.208 176.990 176.600 0.304 0.000 0.973 144 K CA -0.381 56.046 56.287 0.233 0.000 0.828 144 K CB 2.628 35.239 32.500 0.186 0.000 1.272 144 K HN 0.794 nan 8.250 nan 0.000 0.439 145 G N -0.647 108.373 108.800 0.366 0.000 2.568 145 G HA2 0.117 4.077 3.960 -0.001 0.000 0.293 145 G HA3 0.117 4.077 3.960 -0.001 0.000 0.293 145 G C -0.220 174.822 174.900 0.238 0.000 1.347 145 G CA -0.201 45.105 45.100 0.343 0.000 1.039 145 G HN 0.750 nan 8.290 nan 0.000 0.523 146 H N -0.775 118.345 119.070 0.084 0.000 2.568 146 H HA 0.289 4.844 4.556 -0.001 0.000 0.302 146 H C 1.694 176.979 175.328 -0.072 0.000 1.065 146 H CA -0.232 55.824 56.048 0.012 0.000 1.140 146 H CB 0.167 29.985 29.762 0.093 0.000 1.474 146 H HN 0.372 nan 8.280 nan 0.000 0.545 147 R N -0.839 119.616 120.500 -0.076 0.000 2.276 147 R HA 0.010 4.350 4.340 -0.001 0.000 0.195 147 R C 1.046 177.257 176.300 -0.149 0.000 0.908 147 R CA 0.305 56.277 56.100 -0.214 0.000 1.083 147 R CB 0.546 30.585 30.300 -0.434 0.000 1.182 147 R HN 0.262 nan 8.270 nan 0.000 0.608 148 D N 0.473 120.838 120.400 -0.057 0.000 2.312 148 D HA -0.106 4.534 4.640 -0.001 0.000 0.211 148 D C 1.592 177.748 176.300 -0.239 0.000 0.964 148 D CA 0.746 54.715 54.000 -0.050 0.000 0.877 148 D CB 0.309 41.153 40.800 0.073 0.000 0.924 148 D HN 0.094 nan 8.370 nan 0.000 0.515 149 V N -1.259 118.463 119.914 -0.321 0.000 2.788 149 V HA 0.108 4.228 4.120 -0.001 0.000 0.241 149 V C 0.314 176.171 176.094 -0.395 0.000 1.083 149 V CA 0.684 62.593 62.300 -0.651 0.000 1.103 149 V CB 0.756 32.164 31.823 -0.692 0.000 0.800 149 V HN 0.039 nan 8.190 nan 0.000 0.476 150 Q N -0.382 119.269 119.800 -0.248 0.000 2.462 150 Q HA 0.384 4.723 4.340 -0.001 0.000 0.285 150 Q C -2.920 172.937 176.000 -0.239 0.000 1.035 150 Q CA -2.007 53.672 55.803 -0.207 0.000 0.799 150 Q CB 2.594 31.220 28.738 -0.188 0.000 1.452 150 Q HN 0.139 nan 8.270 nan 0.000 0.404 151 P HA 0.075 nan 4.420 nan 0.000 0.257 151 P C -1.464 175.736 177.300 -0.166 0.000 1.359 151 P CA 0.892 63.913 63.100 -0.132 0.000 1.239 151 P CB -0.122 31.534 31.700 -0.074 0.000 1.549 152 T N 1.300 115.730 114.554 -0.207 0.000 2.864 152 T HA 0.305 4.655 4.350 -0.001 0.000 0.299 152 T C 0.161 174.778 174.700 -0.138 0.000 1.166 152 T CA -0.529 61.460 62.100 -0.185 0.000 1.007 152 T CB 1.394 70.075 68.868 -0.311 0.000 1.219 152 T HN -0.016 nan 8.240 nan 0.000 0.506 153 L N 1.800 122.982 121.223 -0.068 0.000 2.741 153 L HA 0.445 4.785 4.340 -0.001 0.000 0.237 153 L C 0.479 177.309 176.870 -0.067 0.000 1.178 153 L CA 0.130 54.931 54.840 -0.066 0.000 0.973 153 L CB -0.288 41.760 42.059 -0.018 0.000 1.255 153 L HN 0.777 nan 8.230 nan 0.000 0.498 154 S N -1.609 114.078 115.700 -0.023 0.000 2.638 154 S HA 0.618 5.087 4.470 -0.001 0.000 0.302 154 S C -2.331 172.278 174.600 0.014 0.000 1.096 154 S CA -1.264 56.932 58.200 -0.007 0.000 0.953 154 S CB 1.550 65.016 63.200 0.442 0.000 1.107 154 S HN 0.067 nan 8.310 nan 0.000 0.503 155 P HA 0.240 nan 4.420 nan 0.000 0.269 155 P C 0.642 177.743 177.300 -0.332 0.000 1.461 155 P CA 0.713 63.817 63.100 0.007 0.000 0.809 155 P CB -0.998 30.761 31.700 0.099 0.000 1.503 156 G N 0.904 109.415 108.800 -0.481 0.000 2.785 156 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.686 156 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.686 156 G C 0.145 174.951 174.900 -0.157 0.000 1.155 156 G CA -0.474 44.371 45.100 -0.425 0.000 0.760 156 G HN 0.044 nan 8.290 nan 0.000 0.624 157 D N 1.161 121.498 120.400 -0.105 0.000 2.092 157 D HA -0.110 4.530 4.640 -0.001 0.000 0.193 157 D C 2.551 178.841 176.300 -0.017 0.000 0.994 157 D CA 1.528 55.505 54.000 -0.038 0.000 0.828 157 D CB 0.026 40.804 40.800 -0.037 0.000 0.963 157 D HN 0.617 nan 8.370 nan 0.000 0.450 158 R N -0.048 120.428 120.500 -0.040 0.000 2.152 158 R HA -0.076 4.264 4.340 -0.001 0.000 0.232 158 R C 2.196 178.421 176.300 -0.126 0.000 1.117 158 R CA 0.409 56.473 56.100 -0.061 0.000 0.981 158 R CB -0.184 30.095 30.300 -0.035 0.000 0.870 158 R HN 0.132 nan 8.270 nan 0.000 0.451 159 L N -0.627 120.507 121.223 -0.148 0.000 2.249 159 L HA -0.043 4.297 4.340 -0.001 0.000 0.207 159 L C 1.930 178.641 176.870 -0.265 0.000 1.090 159 L CA 1.335 56.002 54.840 -0.289 0.000 0.802 159 L CB -0.492 41.355 42.059 -0.354 0.000 0.947 159 L HN 0.039 nan 8.230 nan 0.000 0.453 160 Y N 1.211 121.349 120.300 -0.270 0.000 2.181 160 Y HA -0.243 4.306 4.550 -0.000 0.000 0.288 160 Y C 2.254 177.967 175.900 -0.311 0.000 1.146 160 Y CA 2.164 60.107 58.100 -0.262 0.000 1.164 160 Y CB -0.205 38.148 38.460 -0.180 0.000 0.982 160 Y HN 0.487 nan 8.280 nan 0.000 0.515 161 E N 0.062 120.111 120.200 -0.252 0.000 2.038 161 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 161 E C 2.277 178.641 176.600 -0.394 0.000 1.000 161 E CA 1.985 58.196 56.400 -0.315 0.000 0.803 161 E CB -0.707 28.897 29.700 -0.160 0.000 0.750 161 E HN 0.513 nan 8.360 nan 0.000 0.448 162 I N 1.240 121.603 120.570 -0.346 0.000 2.163 162 I HA -0.262 3.907 4.170 -0.001 0.000 0.243 162 I C 2.380 178.118 176.117 -0.631 0.000 1.085 162 I CA 0.818 61.924 61.300 -0.324 0.000 1.347 162 I CB -0.304 37.556 38.000 -0.233 0.000 1.044 162 I HN 0.121 nan 8.210 nan 0.000 0.408 163 I N 0.552 120.558 120.570 -0.941 0.000 2.335 163 I HA -0.287 3.883 4.170 -0.001 0.000 0.251 163 I C 2.521 177.963 176.117 -1.125 0.000 1.129 163 I CA 1.550 61.995 61.300 -1.426 0.000 1.402 163 I CB -1.399 36.017 38.000 -0.973 0.000 1.069 163 I HN 0.399 nan 8.210 nan 0.000 0.424 164 Q N 0.134 119.285 119.800 -1.082 0.000 2.124 164 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 164 Q C 1.769 177.420 176.000 -0.580 0.000 0.977 164 Q CA 1.969 57.039 55.803 -1.222 0.000 0.850 164 Q CB -0.226 27.938 28.738 -0.957 0.000 0.901 164 Q HN 0.499 nan 8.270 nan 0.000 0.429 165 T N -0.153 114.214 114.554 -0.310 0.000 3.163 165 T HA -0.066 4.284 4.350 -0.001 0.000 0.260 165 T C -0.369 174.484 174.700 0.255 0.000 1.156 165 T CA 0.085 62.176 62.100 -0.014 0.000 1.072 165 T CB -0.134 68.752 68.868 0.029 0.000 0.937 165 T HN 0.189 nan 8.240 nan 0.000 0.528 166 W N 2.267 123.547 121.300 -0.034 0.000 2.266 166 W HA 0.416 5.076 4.660 -0.000 0.000 0.317 166 W C 1.787 178.389 176.519 0.138 0.000 1.310 166 W CA -1.845 55.547 57.345 0.078 0.000 1.207 166 W CB 0.323 29.863 29.460 0.133 0.000 1.199 166 W HN 0.108 nan 8.180 nan 0.000 0.544 167 S N 2.364 118.237 115.700 0.288 0.000 2.381 167 S HA -0.293 4.177 4.470 -0.001 0.000 0.230 167 S C 1.310 176.002 174.600 0.152 0.000 1.052 167 S CA 1.848 60.155 58.200 0.178 0.000 1.068 167 S CB -0.582 62.703 63.200 0.141 0.000 0.918 167 S HN 0.581 nan 8.310 nan 0.000 0.448 168 H N -1.184 117.940 119.070 0.091 0.000 2.536 168 H HA 0.140 4.696 4.556 -0.001 0.000 0.276 168 H C -0.201 175.196 175.328 0.114 0.000 1.019 168 H CA -0.023 56.006 56.048 -0.032 0.000 1.159 168 H CB -0.133 29.428 29.762 -0.336 0.000 1.373 168 H HN 0.537 nan 8.280 nan 0.000 0.584 169 Y N 2.106 122.537 120.300 0.219 0.000 2.411 169 Y HA 0.121 4.670 4.550 -0.001 0.000 0.333 169 Y C 0.034 175.989 175.900 0.093 0.000 1.186 169 Y CA -0.244 57.955 58.100 0.165 0.000 1.381 169 Y CB 0.411 38.936 38.460 0.108 0.000 1.273 169 Y HN -0.067 nan 8.280 nan 0.000 0.546 170 R N 4.575 124.559 120.500 -0.860 0.000 2.451 170 R HA 0.543 4.883 4.340 -0.001 0.000 0.307 170 R C -0.479 175.416 176.300 -0.676 0.000 0.965 170 R CA -0.618 55.181 56.100 -0.503 0.000 0.865 170 R CB 1.307 31.482 30.300 -0.208 0.000 1.174 170 R HN 0.884 nan 8.270 nan 0.000 0.455 171 A N 0.000 122.682 122.820 -0.230 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 171 A CA 0.000 52.058 52.037 0.036 0.000 0.836 171 A CB 0.000 19.099 19.000 0.165 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486