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 1toq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHSSFISG DATA SEQUENCE FTPVKISLDF PSEYITEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWMDYFSMY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.956 174.900 0.094 0.000 0.946 1 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 2 K N 0.453 120.929 120.400 0.127 0.000 2.234 2 K HA 0.658 4.978 4.320 -0.000 0.000 0.277 2 K C 0.494 177.181 176.600 0.145 0.000 1.038 2 K CA -0.266 56.143 56.287 0.203 0.000 0.888 2 K CB 1.110 33.798 32.500 0.312 0.000 1.091 2 K HN 0.820 nan 8.250 nan 0.000 0.467 3 A N 3.991 126.885 122.820 0.124 0.000 2.425 3 A HA 0.422 4.742 4.320 -0.000 0.000 0.242 3 A C -0.485 177.203 177.584 0.174 0.000 1.077 3 A CA -0.205 51.877 52.037 0.075 0.000 0.781 3 A CB -0.136 18.920 19.000 0.092 0.000 1.020 3 A HN 0.724 nan 8.150 nan 0.000 0.494 4 F N -0.932 119.002 119.950 -0.025 0.000 2.662 4 F HA 0.774 5.300 4.527 -0.000 0.000 0.312 4 F C -1.162 174.657 175.800 0.032 0.000 1.113 4 F CA -1.347 56.627 58.000 -0.044 0.000 0.951 4 F CB 1.897 40.657 39.000 -0.399 0.000 1.344 4 F HN 0.402 nan 8.300 nan 0.000 0.462 5 D N 1.267 121.820 120.400 0.255 0.000 2.365 5 D HA 0.213 4.852 4.640 -0.000 0.000 0.235 5 D C -0.454 176.064 176.300 0.363 0.000 1.368 5 D CA -0.239 53.892 54.000 0.219 0.000 1.001 5 D CB 1.177 42.072 40.800 0.159 0.000 1.364 5 D HN 0.571 nan 8.370 nan 0.000 0.577 6 D N 2.090 122.784 120.400 0.490 0.000 2.144 6 D HA 0.201 4.841 4.640 -0.000 0.000 0.200 6 D C 1.327 177.704 176.300 0.128 0.000 0.978 6 D CA 1.773 56.046 54.000 0.455 0.000 0.833 6 D CB -0.028 41.173 40.800 0.669 0.000 0.961 6 D HN 0.765 nan 8.370 nan 0.000 0.470 7 G N -0.331 108.353 108.800 -0.193 0.000 2.631 7 G HA2 0.185 4.145 3.960 -0.000 0.000 0.504 7 G HA3 0.185 4.145 3.960 -0.000 0.000 0.504 7 G C -0.692 173.536 174.900 -1.121 0.000 1.306 7 G CA -0.363 44.343 45.100 -0.657 0.000 0.897 7 G HN 0.486 nan 8.290 nan 0.000 0.520 8 A N -0.581 121.588 122.820 -1.085 0.000 2.312 8 A HA 0.953 5.272 4.320 -0.000 0.000 0.326 8 A C -0.463 176.638 177.584 -0.804 0.000 1.172 8 A CA -0.138 51.432 52.037 -0.778 0.000 0.821 8 A CB 0.728 19.474 19.000 -0.423 0.000 1.166 8 A HN 1.263 nan 8.150 nan 0.000 0.493 9 F N -0.604 119.139 119.950 -0.346 0.000 2.876 9 F HA 0.468 4.995 4.527 -0.001 0.000 0.358 9 F C 1.777 177.525 175.800 -0.087 0.000 1.209 9 F CA 0.281 58.132 58.000 -0.249 0.000 1.051 9 F CB 1.227 40.048 39.000 -0.300 0.000 1.474 9 F HN 0.521 nan 8.300 nan 0.000 0.521 10 T N -1.982 112.690 114.554 0.196 0.000 3.081 10 T HA 0.593 4.942 4.350 -0.000 0.000 0.250 10 T C 0.421 175.254 174.700 0.223 0.000 1.100 10 T CA 0.374 62.569 62.100 0.158 0.000 1.038 10 T CB -0.128 68.826 68.868 0.144 0.000 0.962 10 T HN 0.947 nan 8.240 nan 0.000 0.516 11 G N 0.359 109.301 108.800 0.237 0.000 2.321 11 G HA2 0.504 4.464 3.960 -0.000 0.000 0.296 11 G HA3 0.504 4.464 3.960 -0.000 0.000 0.296 11 G C -2.225 172.788 174.900 0.188 0.000 1.287 11 G CA -1.083 44.192 45.100 0.292 0.000 0.846 11 G HN 0.290 nan 8.290 nan 0.000 0.508 12 I N 0.146 120.817 120.570 0.167 0.000 2.498 12 I HA 0.489 4.658 4.170 -0.000 0.000 0.290 12 I C 0.985 177.065 176.117 -0.061 0.000 1.032 12 I CA -0.789 60.530 61.300 0.032 0.000 1.073 12 I CB 2.608 40.680 38.000 0.120 0.000 1.251 12 I HN 0.603 nan 8.210 nan 0.000 0.426 13 R N 2.437 122.803 120.500 -0.223 0.000 2.164 13 R HA 0.267 4.607 4.340 -0.000 0.000 0.198 13 R C 0.099 176.298 176.300 -0.168 0.000 1.028 13 R CA 0.293 56.278 56.100 -0.191 0.000 1.083 13 R CB 0.813 30.944 30.300 -0.282 0.000 1.026 13 R HN 0.609 nan 8.270 nan 0.000 0.514 14 E N 0.438 120.479 120.200 -0.265 0.000 2.363 14 E HA 0.319 4.668 4.350 -0.000 0.000 0.281 14 E C -1.579 174.777 176.600 -0.406 0.000 0.953 14 E CA -0.464 55.758 56.400 -0.297 0.000 0.778 14 E CB 1.833 31.381 29.700 -0.255 0.000 1.220 14 E HN -0.031 nan 8.360 nan 0.000 0.431 15 I N 3.205 123.505 120.570 -0.450 0.000 2.406 15 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 15 I C -0.908 174.920 176.117 -0.482 0.000 0.999 15 I CA -0.795 60.163 61.300 -0.568 0.000 1.124 15 I CB 1.804 39.376 38.000 -0.714 0.000 1.289 15 I HN 0.423 nan 8.210 nan 0.000 0.441 16 N N 7.413 125.814 118.700 -0.498 0.000 2.446 16 N HA 0.636 5.376 4.740 -0.000 0.000 0.265 16 N C -1.209 174.091 175.510 -0.350 0.000 0.975 16 N CA -0.613 52.215 53.050 -0.368 0.000 0.928 16 N CB 1.604 39.902 38.487 -0.314 0.000 1.160 16 N HN 0.364 nan 8.380 nan 0.000 0.495 17 L N -0.455 120.637 121.223 -0.218 0.000 2.341 17 L HA 0.925 5.265 4.340 -0.000 0.000 0.254 17 L C -0.408 176.435 176.870 -0.046 0.000 1.040 17 L CA -0.991 53.802 54.840 -0.078 0.000 0.837 17 L CB 1.716 43.835 42.059 0.101 0.000 1.425 17 L HN 0.412 nan 8.230 nan 0.000 0.414 18 S N -0.444 115.250 115.700 -0.009 0.000 2.549 18 S HA 0.896 5.366 4.470 -0.000 0.000 0.280 18 S C -1.151 173.525 174.600 0.125 0.000 1.109 18 S CA -0.468 57.742 58.200 0.015 0.000 0.905 18 S CB 1.487 64.633 63.200 -0.090 0.000 1.081 18 S HN 1.333 nan 8.310 nan 0.000 0.477 19 Y N -0.170 120.227 120.300 0.162 0.000 2.677 19 Y HA 0.757 5.306 4.550 -0.000 0.000 0.334 19 Y C -1.281 174.877 175.900 0.430 0.000 1.154 19 Y CA -1.184 57.094 58.100 0.298 0.000 1.070 19 Y CB 1.112 39.701 38.460 0.215 0.000 1.294 19 Y HN 0.749 nan 8.280 nan 0.000 0.475 20 N N 1.469 120.413 118.700 0.406 0.000 2.410 20 N HA 0.145 4.884 4.740 -0.000 0.000 0.287 20 N C -0.235 175.438 175.510 0.272 0.000 1.044 20 N CA -0.557 52.596 53.050 0.172 0.000 0.881 20 N CB 2.368 40.933 38.487 0.129 0.000 1.405 20 N HN 0.963 nan 8.380 nan 0.000 0.490 21 K N 2.157 122.694 120.400 0.229 0.000 2.519 21 K HA -0.074 4.246 4.320 -0.000 0.000 0.196 21 K C 0.428 177.092 176.600 0.106 0.000 1.041 21 K CA 1.434 57.853 56.287 0.220 0.000 0.954 21 K CB 0.397 33.008 32.500 0.186 0.000 0.774 21 K HN 0.570 nan 8.250 nan 0.000 0.480 22 E N -0.994 119.249 120.200 0.071 0.000 2.290 22 E HA -0.041 4.308 4.350 -0.000 0.000 0.197 22 E C 1.445 178.039 176.600 -0.010 0.000 0.948 22 E CA 1.105 57.519 56.400 0.024 0.000 0.895 22 E CB 0.607 30.317 29.700 0.018 0.000 0.865 22 E HN 0.446 nan 8.360 nan 0.000 0.486 23 T N -1.494 113.066 114.554 0.010 0.000 3.274 23 T HA 0.671 5.021 4.350 -0.000 0.000 0.186 23 T C 0.698 175.308 174.700 -0.151 0.000 0.799 23 T CA 0.126 62.136 62.100 -0.149 0.000 1.611 23 T CB 0.174 68.974 68.868 -0.114 0.000 2.155 23 T HN 0.080 nan 8.240 nan 0.000 0.427 24 A N -0.242 122.572 122.820 -0.010 0.000 2.791 24 A HA 0.641 4.961 4.320 -0.000 0.000 0.309 24 A C -1.378 176.422 177.584 0.360 0.000 1.200 24 A CA -0.882 51.214 52.037 0.098 0.000 0.635 24 A CB 0.142 19.077 19.000 -0.108 0.000 1.393 24 A HN 0.500 nan 8.150 nan 0.000 0.557 25 I N 1.369 122.096 120.570 0.262 0.000 2.529 25 I HA 0.383 4.552 4.170 -0.000 0.000 0.284 25 I C 1.196 177.367 176.117 0.091 0.000 1.082 25 I CA 1.027 62.446 61.300 0.197 0.000 1.406 25 I CB 0.332 38.378 38.000 0.077 0.000 1.405 25 I HN 0.871 nan 8.210 nan 0.000 0.548 26 G N 5.816 114.439 108.800 -0.296 0.000 2.583 26 G HA2 0.097 4.057 3.960 -0.000 0.000 0.214 26 G HA3 0.097 4.057 3.960 -0.000 0.000 0.214 26 G C -0.003 174.593 174.900 -0.507 0.000 2.072 26 G CA -0.179 44.372 45.100 -0.915 0.000 0.745 26 G HN 0.560 nan 8.290 nan 0.000 0.762 27 D N 0.128 120.230 120.400 -0.497 0.000 2.372 27 D HA 0.373 5.013 4.640 -0.000 0.000 0.243 27 D C -1.460 174.818 176.300 -0.037 0.000 1.121 27 D CA 0.609 54.474 54.000 -0.224 0.000 0.898 27 D CB 2.022 42.695 40.800 -0.212 0.000 1.202 27 D HN -0.010 nan 8.370 nan 0.000 0.428 28 F N 1.321 121.145 119.950 -0.210 0.000 2.607 28 F HA 0.201 4.728 4.527 -0.000 0.000 0.322 28 F C -1.002 174.679 175.800 -0.198 0.000 1.176 28 F CA -0.468 57.417 58.000 -0.190 0.000 0.977 28 F CB 1.592 40.496 39.000 -0.160 0.000 1.242 28 F HN 0.105 nan 8.300 nan 0.000 0.465 29 Q N 5.020 124.369 119.800 -0.751 0.000 2.320 29 Q HA 0.646 4.985 4.340 -0.000 0.000 0.272 29 Q C -2.145 173.408 176.000 -0.744 0.000 1.023 29 Q CA -0.687 54.756 55.803 -0.601 0.000 0.855 29 Q CB 3.052 31.538 28.738 -0.420 0.000 1.367 29 Q HN 0.548 nan 8.270 nan 0.000 0.406 30 V N 2.413 121.966 119.914 -0.601 0.000 2.680 30 V HA 0.498 4.618 4.120 -0.000 0.000 0.309 30 V C -0.427 175.263 176.094 -0.673 0.000 1.052 30 V CA -0.760 61.107 62.300 -0.723 0.000 0.908 30 V CB 2.097 33.397 31.823 -0.872 0.000 1.001 30 V HN 0.582 nan 8.190 nan 0.000 0.431 31 V N 4.930 124.475 119.914 -0.615 0.000 2.318 31 V HA 0.407 4.527 4.120 -0.000 0.000 0.271 31 V C -0.621 175.157 176.094 -0.525 0.000 1.030 31 V CA -0.500 61.527 62.300 -0.455 0.000 0.844 31 V CB 0.455 32.086 31.823 -0.320 0.000 1.015 31 V HN 0.705 nan 8.190 nan 0.000 0.460 32 Y N 2.149 122.258 120.300 -0.318 0.000 2.408 32 Y HA 0.449 4.999 4.550 -0.001 0.000 0.324 32 Y C 0.494 176.207 175.900 -0.313 0.000 1.302 32 Y CA -0.757 57.124 58.100 -0.364 0.000 1.384 32 Y CB 0.784 38.755 38.460 -0.814 0.000 1.367 32 Y HN 0.620 nan 8.280 nan 0.000 0.525 33 D N 0.535 120.866 120.400 -0.116 0.000 2.192 33 D HA 0.395 5.035 4.640 -0.000 0.000 0.246 33 D C -1.706 174.615 176.300 0.035 0.000 1.042 33 D CA -0.462 53.391 54.000 -0.245 0.000 0.847 33 D CB 1.010 41.389 40.800 -0.702 0.000 1.186 33 D HN 0.350 nan 8.370 nan 0.000 0.461 34 L N 3.929 125.203 121.223 0.085 0.000 2.384 34 L HA 0.454 4.794 4.340 -0.000 0.000 0.261 34 L C -0.788 176.142 176.870 0.100 0.000 1.024 34 L CA -0.260 54.670 54.840 0.149 0.000 0.899 34 L CB -0.215 41.966 42.059 0.203 0.000 1.243 34 L HN 0.681 nan 8.230 nan 0.000 0.449 35 N N 3.779 122.538 118.700 0.097 0.000 2.738 35 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 35 N C 0.930 176.502 175.510 0.102 0.000 1.047 35 N CA 0.887 53.992 53.050 0.092 0.000 0.707 35 N CB -1.076 37.447 38.487 0.060 0.000 0.937 35 N HN 1.146 nan 8.380 nan 0.000 0.545 36 G N -2.376 106.505 108.800 0.135 0.000 2.195 36 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 36 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 36 G C 0.022 174.979 174.900 0.096 0.000 0.984 36 G CA 0.350 45.539 45.100 0.148 0.000 0.633 36 G HN 0.548 nan 8.290 nan 0.000 0.525 37 S N 1.533 117.270 115.700 0.061 0.000 2.542 37 S HA 0.714 5.184 4.470 -0.000 0.000 0.293 37 S C -2.753 171.854 174.600 0.012 0.000 1.089 37 S CA -1.091 57.131 58.200 0.038 0.000 0.961 37 S CB 2.871 66.103 63.200 0.053 0.000 1.062 37 S HN 0.139 nan 8.310 nan 0.000 0.483 38 P HA 0.156 nan 4.420 nan 0.000 0.268 38 P C -1.411 175.898 177.300 0.014 0.000 1.205 38 P CA 0.005 63.067 63.100 -0.064 0.000 0.771 38 P CB 0.140 31.781 31.700 -0.099 0.000 0.858 39 Y N 2.567 122.796 120.300 -0.118 0.000 2.326 39 Y HA 0.363 4.913 4.550 -0.000 0.000 0.329 39 Y C -0.856 174.963 175.900 -0.135 0.000 0.973 39 Y CA -0.998 57.050 58.100 -0.087 0.000 1.162 39 Y CB 1.238 39.669 38.460 -0.049 0.000 1.147 39 Y HN 0.020 nan 8.280 nan 0.000 0.456 40 V N 6.874 126.462 119.914 -0.543 0.000 2.415 40 V HA 0.317 4.436 4.120 -0.000 0.000 0.267 40 V C 0.979 176.904 176.094 -0.282 0.000 1.042 40 V CA 0.130 62.212 62.300 -0.363 0.000 1.000 40 V CB 0.211 31.841 31.823 -0.321 0.000 1.015 40 V HN 0.970 nan 8.190 nan 0.000 0.478 41 G N 3.744 112.485 108.800 -0.098 0.000 2.569 41 G HA2 0.282 4.242 3.960 -0.000 0.000 0.249 41 G HA3 0.282 4.242 3.960 -0.000 0.000 0.249 41 G C -0.080 174.763 174.900 -0.094 0.000 1.216 41 G CA -0.350 44.803 45.100 0.088 0.000 0.845 41 G HN 0.774 nan 8.290 nan 0.000 0.568 42 Q N 0.239 120.002 119.800 -0.062 0.000 2.361 42 Q HA -0.031 4.309 4.340 -0.000 0.000 0.276 42 Q C 0.027 175.654 176.000 -0.621 0.000 1.022 42 Q CA -0.440 55.216 55.803 -0.245 0.000 0.898 42 Q CB 0.391 29.067 28.738 -0.105 0.000 1.246 42 Q HN 0.508 nan 8.270 nan 0.000 0.410 43 N N 2.256 120.664 118.700 -0.487 0.000 2.497 43 N HA 0.027 4.767 4.740 -0.000 0.000 0.271 43 N C -1.444 173.699 175.510 -0.611 0.000 1.142 43 N CA 0.165 52.922 53.050 -0.489 0.000 0.965 43 N CB 0.497 38.818 38.487 -0.276 0.000 1.077 43 N HN 0.495 nan 8.380 nan 0.000 0.462 44 H N 1.190 120.122 119.070 -0.230 0.000 2.697 44 H HA 0.243 4.799 4.556 -0.000 0.000 0.270 44 H C -0.240 174.982 175.328 -0.177 0.000 1.188 44 H CA -0.522 55.371 56.048 -0.259 0.000 1.322 44 H CB 0.101 29.495 29.762 -0.613 0.000 1.405 44 H HN 0.475 nan 8.280 nan 0.000 0.502 45 S N 1.625 117.306 115.700 -0.030 0.000 2.616 45 S HA 0.278 4.747 4.470 -0.000 0.000 0.277 45 S C 0.727 175.310 174.600 -0.028 0.000 1.234 45 S CA -0.910 57.260 58.200 -0.051 0.000 1.028 45 S CB 2.215 65.396 63.200 -0.033 0.000 0.988 45 S HN 0.516 nan 8.310 nan 0.000 0.522 46 S N 0.798 116.428 115.700 -0.117 0.000 2.579 46 S HA 0.203 4.673 4.470 -0.000 0.000 0.275 46 S C 0.538 175.168 174.600 0.051 0.000 1.345 46 S CA -0.573 57.538 58.200 -0.148 0.000 1.031 46 S CB -0.342 62.710 63.200 -0.247 0.000 0.892 46 S HN 0.532 nan 8.310 nan 0.000 0.529 47 F N 2.255 122.111 119.950 -0.157 0.000 2.451 47 F HA 0.177 4.704 4.527 -0.000 0.000 0.299 47 F C 1.055 176.671 175.800 -0.306 0.000 1.101 47 F CA -0.060 57.827 58.000 -0.189 0.000 1.436 47 F CB -1.212 37.699 39.000 -0.148 0.000 1.074 47 F HN 0.543 nan 8.300 nan 0.000 0.553 48 I N -4.508 115.956 120.570 -0.175 0.000 3.436 48 I HA 0.666 4.836 4.170 -0.000 0.000 0.300 48 I C 0.119 176.243 176.117 0.012 0.000 1.131 48 I CA -0.824 60.334 61.300 -0.238 0.000 1.001 48 I CB 1.745 39.420 38.000 -0.541 0.000 1.305 48 I HN -0.376 nan 8.210 nan 0.000 0.494 49 S N -0.843 114.810 115.700 -0.079 0.000 2.823 49 S HA 0.782 5.251 4.470 -0.000 0.000 0.316 49 S C 0.271 174.699 174.600 -0.286 0.000 1.116 49 S CA 0.011 58.194 58.200 -0.028 0.000 0.911 49 S CB 1.347 64.523 63.200 -0.039 0.000 1.276 49 S HN 1.488 nan 8.310 nan 0.000 0.565 50 G N 0.214 108.894 108.800 -0.200 0.000 2.130 50 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 50 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 50 G C -0.336 174.358 174.900 -0.343 0.000 0.999 50 G CA -0.280 44.656 45.100 -0.274 0.000 0.686 50 G HN 0.323 nan 8.290 nan 0.000 0.515 51 F N 0.498 120.403 119.950 -0.075 0.000 2.440 51 F HA 0.654 5.181 4.527 -0.001 0.000 0.328 51 F C 0.995 176.684 175.800 -0.186 0.000 1.070 51 F CA -0.545 57.384 58.000 -0.119 0.000 1.011 51 F CB 1.544 40.501 39.000 -0.073 0.000 1.226 51 F HN -0.067 nan 8.300 nan 0.000 0.491 52 T N 4.058 118.521 114.554 -0.152 0.000 2.738 52 T HA 0.270 4.620 4.350 -0.000 0.000 0.298 52 T C -2.546 172.048 174.700 -0.177 0.000 0.962 52 T CA -1.393 60.551 62.100 -0.260 0.000 0.972 52 T CB 0.568 69.115 68.868 -0.535 0.000 0.928 52 T HN 0.184 nan 8.240 nan 0.000 0.474 53 P HA 0.331 nan 4.420 nan 0.000 0.271 53 P C -0.915 176.375 177.300 -0.017 0.000 1.218 53 P CA -0.336 62.740 63.100 -0.040 0.000 0.780 53 P CB 0.852 32.523 31.700 -0.048 0.000 0.901 54 V N 3.150 123.029 119.914 -0.058 0.000 2.760 54 V HA 0.387 4.506 4.120 -0.000 0.000 0.309 54 V C 0.004 175.996 176.094 -0.170 0.000 1.077 54 V CA -0.614 61.614 62.300 -0.120 0.000 0.910 54 V CB 2.248 33.862 31.823 -0.348 0.000 1.008 54 V HN 0.500 nan 8.190 nan 0.000 0.424 55 K N 4.854 125.172 120.400 -0.137 0.000 2.425 55 K HA 0.640 4.960 4.320 -0.000 0.000 0.259 55 K C -1.276 175.224 176.600 -0.168 0.000 0.978 55 K CA -0.517 55.673 56.287 -0.161 0.000 0.883 55 K CB 1.098 33.528 32.500 -0.117 0.000 1.110 55 K HN 0.675 nan 8.250 nan 0.000 0.436 56 I N 3.227 123.637 120.570 -0.266 0.000 2.347 56 I HA 0.125 4.295 4.170 -0.000 0.000 0.283 56 I C -0.245 175.655 176.117 -0.361 0.000 1.058 56 I CA -0.514 60.561 61.300 -0.376 0.000 1.202 56 I CB 1.673 39.359 38.000 -0.523 0.000 1.386 56 I HN 0.453 nan 8.210 nan 0.000 0.475 57 S N 6.641 122.191 115.700 -0.250 0.000 2.411 57 S HA 0.448 4.918 4.470 -0.000 0.000 0.294 57 S C -0.212 174.316 174.600 -0.119 0.000 1.115 57 S CA -0.516 57.588 58.200 -0.160 0.000 1.071 57 S CB 0.277 63.432 63.200 -0.075 0.000 0.967 57 S HN 0.234 nan 8.310 nan 0.000 0.488 58 L N 3.330 124.497 121.223 -0.095 0.000 2.343 58 L HA 0.402 4.742 4.340 -0.000 0.000 0.275 58 L C 0.495 177.414 176.870 0.081 0.000 1.056 58 L CA -0.517 54.322 54.840 -0.001 0.000 0.804 58 L CB 1.160 43.230 42.059 0.018 0.000 1.203 58 L HN 0.504 nan 8.230 nan 0.000 0.440 59 D N 2.204 122.663 120.400 0.100 0.000 2.551 59 D HA 0.032 4.672 4.640 -0.000 0.000 0.223 59 D C -0.358 176.025 176.300 0.138 0.000 1.144 59 D CA -0.174 53.889 54.000 0.105 0.000 1.025 59 D CB -0.563 40.280 40.800 0.073 0.000 1.085 59 D HN 0.202 nan 8.370 nan 0.000 0.506 60 F N 3.294 123.271 119.950 0.046 0.000 2.471 60 F HA 0.345 4.872 4.527 -0.001 0.000 0.353 60 F C -1.350 174.490 175.800 0.067 0.000 1.113 60 F CA -1.723 56.320 58.000 0.072 0.000 1.262 60 F CB 1.074 40.106 39.000 0.054 0.000 1.146 60 F HN 0.199 nan 8.300 nan 0.000 0.578 61 P HA 0.137 nan 4.420 nan 0.000 0.263 61 P C 0.207 177.362 177.300 -0.242 0.000 1.448 61 P CA 0.175 62.654 63.100 -1.035 0.000 0.983 61 P CB 0.313 31.242 31.700 -1.285 0.000 1.481 62 S N -0.463 115.189 115.700 -0.079 0.000 2.414 62 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 62 S C 0.891 175.533 174.600 0.070 0.000 1.022 62 S CA 0.394 58.612 58.200 0.031 0.000 0.958 62 S CB -0.040 63.166 63.200 0.010 0.000 0.797 62 S HN 0.338 nan 8.310 nan 0.000 0.493 63 E N 0.559 120.790 120.200 0.053 0.000 2.175 63 E HA 0.469 4.819 4.350 -0.000 0.000 0.278 63 E C -1.520 175.126 176.600 0.078 0.000 0.969 63 E CA -0.852 55.531 56.400 -0.029 0.000 0.796 63 E CB 0.837 30.559 29.700 0.036 0.000 1.104 63 E HN 0.423 nan 8.360 nan 0.000 0.395 64 Y N 1.250 121.622 120.300 0.121 0.000 2.552 64 Y HA 0.439 4.989 4.550 -0.001 0.000 0.337 64 Y C -0.754 175.248 175.900 0.169 0.000 1.094 64 Y CA -1.324 56.866 58.100 0.150 0.000 1.028 64 Y CB 0.287 38.827 38.460 0.133 0.000 1.321 64 Y HN 0.319 nan 8.280 nan 0.000 0.456 65 I N 2.477 123.246 120.570 0.332 0.000 2.710 65 I HA 0.039 4.208 4.170 -0.000 0.000 0.286 65 I C 0.896 177.207 176.117 0.324 0.000 1.181 65 I CA 1.033 62.521 61.300 0.314 0.000 1.430 65 I CB 1.132 39.361 38.000 0.381 0.000 1.367 65 I HN 0.984 nan 8.210 nan 0.000 0.577 66 T N 0.948 115.645 114.554 0.238 0.000 3.040 66 T HA 0.277 4.626 4.350 -0.000 0.000 0.266 66 T C 0.148 174.956 174.700 0.180 0.000 1.005 66 T CA -0.346 61.883 62.100 0.215 0.000 0.906 66 T CB 0.266 69.224 68.868 0.150 0.000 1.082 66 T HN 0.693 nan 8.240 nan 0.000 0.531 67 E N 0.370 120.690 120.200 0.200 0.000 2.451 67 E HA 0.482 4.832 4.350 -0.000 0.000 0.295 67 E C -2.159 174.560 176.600 0.199 0.000 0.966 67 E CA -0.663 55.837 56.400 0.168 0.000 0.808 67 E CB 2.289 32.050 29.700 0.102 0.000 1.242 67 E HN 0.072 nan 8.360 nan 0.000 0.412 68 V N 3.010 123.041 119.914 0.196 0.000 2.495 68 V HA 0.706 4.826 4.120 -0.000 0.000 0.298 68 V C -0.247 175.878 176.094 0.051 0.000 1.031 68 V CA -0.285 62.117 62.300 0.171 0.000 0.871 68 V CB 1.480 33.526 31.823 0.371 0.000 0.988 68 V HN 0.724 nan 8.190 nan 0.000 0.432 69 S N 2.828 118.428 115.700 -0.167 0.000 2.638 69 S HA 1.025 5.495 4.470 -0.000 0.000 0.274 69 S C -0.408 173.748 174.600 -0.740 0.000 1.157 69 S CA 0.005 57.922 58.200 -0.472 0.000 0.826 69 S CB 2.363 65.365 63.200 -0.330 0.000 1.139 69 S HN 1.610 nan 8.310 nan 0.000 0.474 70 G N -0.227 107.814 108.800 -1.265 0.000 2.341 70 G HA2 0.515 4.475 3.960 -0.000 0.000 0.299 70 G HA3 0.515 4.475 3.960 -0.000 0.000 0.299 70 G C -2.589 171.840 174.900 -0.785 0.000 1.274 70 G CA -0.648 43.980 45.100 -0.785 0.000 0.853 70 G HN 0.720 nan 8.290 nan 0.000 0.493 71 Y N 0.086 120.307 120.300 -0.131 0.000 2.457 71 Y HA 0.633 5.182 4.550 -0.001 0.000 0.343 71 Y C 0.472 176.489 175.900 0.195 0.000 0.994 71 Y CA -0.308 57.819 58.100 0.045 0.000 1.031 71 Y CB 2.819 41.271 38.460 -0.013 0.000 1.246 71 Y HN 0.740 nan 8.280 nan 0.000 0.449 72 T N -0.346 114.422 114.554 0.356 0.000 2.888 72 T HA 0.962 5.311 4.350 -0.000 0.000 0.284 72 T C -0.065 174.747 174.700 0.187 0.000 1.017 72 T CA -0.581 61.669 62.100 0.249 0.000 1.022 72 T CB 1.906 70.895 68.868 0.201 0.000 1.013 72 T HN 1.022 nan 8.240 nan 0.000 0.465 73 G N 0.837 109.711 108.800 0.123 0.000 2.506 73 G HA2 0.426 4.385 3.960 -0.000 0.000 0.292 73 G HA3 0.426 4.385 3.960 -0.000 0.000 0.292 73 G C -1.730 173.193 174.900 0.039 0.000 1.425 73 G CA -1.181 43.964 45.100 0.076 0.000 0.788 73 G HN 0.837 nan 8.290 nan 0.000 0.490 74 N N -0.827 117.882 118.700 0.015 0.000 2.430 74 N HA 0.514 5.254 4.740 -0.000 0.000 0.265 74 N C -0.637 174.840 175.510 -0.056 0.000 1.100 74 N CA 0.062 53.111 53.050 -0.000 0.000 0.961 74 N CB 1.396 39.880 38.487 -0.004 0.000 1.075 74 N HN 0.301 nan 8.380 nan 0.000 0.478 75 V N 2.385 122.256 119.914 -0.071 0.000 2.447 75 V HA 0.258 4.378 4.120 -0.000 0.000 0.292 75 V C 0.033 176.108 176.094 -0.032 0.000 1.021 75 V CA -0.755 61.412 62.300 -0.222 0.000 0.850 75 V CB 1.345 32.760 31.823 -0.680 0.000 1.005 75 V HN 0.889 nan 8.190 nan 0.000 0.426 76 S N 3.749 119.463 115.700 0.022 0.000 3.581 76 S HA -0.210 4.260 4.470 -0.000 0.000 0.354 76 S C 1.439 176.068 174.600 0.048 0.000 1.059 76 S CA 1.616 59.896 58.200 0.134 0.000 1.060 76 S CB -1.246 62.164 63.200 0.349 0.000 0.908 76 S HN 2.238 nan 8.310 nan 0.000 0.475 77 G N -1.472 107.291 108.800 -0.062 0.000 2.195 77 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 77 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 77 G C -0.222 174.476 174.900 -0.336 0.000 0.984 77 G CA 0.220 45.177 45.100 -0.238 0.000 0.633 77 G HN 0.686 nan 8.290 nan 0.000 0.525 78 Y N 0.049 120.389 120.300 0.067 0.000 2.360 78 Y HA 0.589 5.139 4.550 -0.000 0.000 0.337 78 Y C 0.683 176.622 175.900 0.064 0.000 1.039 78 Y CA -0.993 57.162 58.100 0.092 0.000 1.109 78 Y CB 2.053 40.621 38.460 0.181 0.000 1.201 78 Y HN 0.039 nan 8.280 nan 0.000 0.458 79 V N 5.501 125.546 119.914 0.219 0.000 2.455 79 V HA 0.374 4.494 4.120 -0.000 0.000 0.273 79 V C 0.075 176.280 176.094 0.185 0.000 1.045 79 V CA -0.255 62.136 62.300 0.153 0.000 0.976 79 V CB 0.110 32.007 31.823 0.122 0.000 0.993 79 V HN 0.647 nan 8.190 nan 0.000 0.475 80 V N 3.576 123.576 119.914 0.144 0.000 3.156 80 V HA 0.658 4.778 4.120 -0.000 0.000 0.310 80 V C -0.423 175.745 176.094 0.123 0.000 1.234 80 V CA -0.957 61.433 62.300 0.150 0.000 1.065 80 V CB 2.175 34.099 31.823 0.168 0.000 1.088 80 V HN 0.287 nan 8.190 nan 0.000 0.451 81 V N 2.180 122.160 119.914 0.111 0.000 2.339 81 V HA 0.388 4.508 4.120 -0.000 0.000 0.261 81 V C 1.378 177.529 176.094 0.095 0.000 1.058 81 V CA -0.137 62.228 62.300 0.108 0.000 0.897 81 V CB 0.136 31.963 31.823 0.006 0.000 1.052 81 V HN 0.874 nan 8.190 nan 0.000 0.480 82 R N 2.171 122.740 120.500 0.114 0.000 2.240 82 R HA 0.164 4.504 4.340 -0.000 0.000 0.203 82 R C 0.711 177.065 176.300 0.090 0.000 1.011 82 R CA 0.397 56.540 56.100 0.072 0.000 1.007 82 R CB 0.419 30.744 30.300 0.042 0.000 0.911 82 R HN 0.580 nan 8.270 nan 0.000 0.468 83 S N -0.239 115.528 115.700 0.112 0.000 2.552 83 S HA 0.507 4.976 4.470 -0.000 0.000 0.272 83 S C -2.173 172.439 174.600 0.021 0.000 1.150 83 S CA -0.774 57.471 58.200 0.075 0.000 0.849 83 S CB 1.306 64.565 63.200 0.098 0.000 1.113 83 S HN -0.042 nan 8.310 nan 0.000 0.458 84 L N 2.478 123.682 121.223 -0.032 0.000 2.445 84 L HA 0.728 5.068 4.340 -0.000 0.000 0.262 84 L C -0.557 176.181 176.870 -0.220 0.000 0.974 84 L CA 0.014 54.752 54.840 -0.171 0.000 0.822 84 L CB 2.047 44.002 42.059 -0.172 0.000 1.339 84 L HN 0.815 nan 8.230 nan 0.000 0.409 85 T N 3.402 117.734 114.554 -0.371 0.000 2.881 85 T HA 0.632 4.982 4.350 -0.000 0.000 0.290 85 T C -0.997 173.531 174.700 -0.287 0.000 1.000 85 T CA -0.164 61.782 62.100 -0.258 0.000 0.978 85 T CB 0.716 69.472 68.868 -0.188 0.000 0.997 85 T HN 0.126 nan 8.240 nan 0.000 0.443 86 F N 2.597 122.675 119.950 0.214 0.000 2.427 86 F HA 0.504 5.031 4.527 -0.000 0.000 0.348 86 F C 0.466 176.430 175.800 0.274 0.000 1.125 86 F CA -0.985 57.179 58.000 0.273 0.000 0.989 86 F CB 1.464 40.652 39.000 0.313 0.000 1.165 86 F HN 0.227 nan 8.300 nan 0.000 0.442 87 K N 2.839 123.441 120.400 0.337 0.000 2.185 87 K HA 0.541 4.861 4.320 -0.000 0.000 0.269 87 K C -0.066 176.673 176.600 0.231 0.000 0.987 87 K CA -0.398 56.024 56.287 0.225 0.000 0.865 87 K CB 1.184 33.751 32.500 0.112 0.000 1.090 87 K HN 0.767 nan 8.250 nan 0.000 0.450 88 T N -0.290 114.380 114.554 0.194 0.000 2.889 88 T HA 0.174 4.524 4.350 -0.000 0.000 0.278 88 T C 1.127 175.811 174.700 -0.026 0.000 0.995 88 T CA -0.662 61.499 62.100 0.103 0.000 0.966 88 T CB 0.724 69.676 68.868 0.139 0.000 1.237 88 T HN 0.689 nan 8.240 nan 0.000 0.591 89 N N -0.051 118.534 118.700 -0.193 0.000 2.494 89 N HA -0.024 4.716 4.740 -0.000 0.000 0.182 89 N C 1.128 176.571 175.510 -0.111 0.000 1.076 89 N CA 0.568 53.501 53.050 -0.194 0.000 0.908 89 N CB -0.090 38.160 38.487 -0.394 0.000 0.967 89 N HN 0.604 nan 8.380 nan 0.000 0.449 90 K N -0.550 119.802 120.400 -0.080 0.000 2.306 90 K HA 0.202 4.522 4.320 -0.000 0.000 0.200 90 K C 0.511 177.083 176.600 -0.046 0.000 1.083 90 K CA 0.286 56.547 56.287 -0.043 0.000 0.959 90 K CB 0.890 33.383 32.500 -0.013 0.000 0.994 90 K HN 0.052 nan 8.250 nan 0.000 0.492 91 K N 0.181 120.549 120.400 -0.053 0.000 2.499 91 K HA 0.250 4.569 4.320 -0.000 0.000 0.277 91 K C -1.560 174.899 176.600 -0.236 0.000 1.025 91 K CA -0.475 55.697 56.287 -0.192 0.000 0.900 91 K CB 2.427 34.733 32.500 -0.324 0.000 1.494 91 K HN -0.225 nan 8.250 nan 0.000 0.442 92 T N 1.937 116.289 114.554 -0.337 0.000 2.770 92 T HA 0.427 4.777 4.350 -0.000 0.000 0.283 92 T C -1.446 173.024 174.700 -0.383 0.000 0.988 92 T CA -0.311 61.652 62.100 -0.228 0.000 0.957 92 T CB 0.143 68.935 68.868 -0.126 0.000 0.930 92 T HN 0.289 nan 8.240 nan 0.000 0.443 93 Y N 1.931 122.292 120.300 0.101 0.000 2.334 93 Y HA 0.631 5.180 4.550 -0.000 0.000 0.336 93 Y C 0.990 176.834 175.900 -0.093 0.000 0.960 93 Y CA -0.269 57.916 58.100 0.142 0.000 1.164 93 Y CB 1.546 40.224 38.460 0.362 0.000 1.155 93 Y HN 1.067 nan 8.280 nan 0.000 0.478 94 G N 3.344 111.858 108.800 -0.477 0.000 2.362 94 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.517 94 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.517 94 G C -3.051 171.543 174.900 -0.511 0.000 1.256 94 G CA -1.418 43.020 45.100 -1.104 0.000 1.027 94 G HN 0.471 nan 8.290 nan 0.000 0.491 95 P HA 0.497 nan 4.420 nan 0.000 0.272 95 P C -1.395 175.520 177.300 -0.642 0.000 1.223 95 P CA 0.119 62.951 63.100 -0.447 0.000 0.784 95 P CB 0.348 31.920 31.700 -0.213 0.000 0.923 96 Y N 0.374 120.531 120.300 -0.239 0.000 2.335 96 Y HA 0.558 5.108 4.550 -0.000 0.000 0.338 96 Y C 1.312 176.938 175.900 -0.458 0.000 0.977 96 Y CA 0.483 58.236 58.100 -0.578 0.000 1.114 96 Y CB 1.559 39.737 38.460 -0.470 0.000 1.182 96 Y HN 0.932 nan 8.280 nan 0.000 0.463 97 G N 0.579 109.166 108.800 -0.355 0.000 2.472 97 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.205 97 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.205 97 G C -1.757 173.159 174.900 0.027 0.000 1.270 97 G CA -0.766 44.383 45.100 0.082 0.000 0.974 97 G HN 0.579 nan 8.290 nan 0.000 0.542 98 V N 1.260 121.184 119.914 0.016 0.000 2.370 98 V HA 0.552 4.672 4.120 -0.000 0.000 0.279 98 V C 1.073 177.053 176.094 -0.188 0.000 1.029 98 V CA 0.393 62.652 62.300 -0.067 0.000 0.870 98 V CB 1.146 32.934 31.823 -0.058 0.000 0.984 98 V HN 1.434 nan 8.190 nan 0.000 0.451 99 T N 0.701 115.063 114.554 -0.321 0.000 3.855 99 T HA 0.433 4.782 4.350 -0.000 0.000 0.306 99 T C 0.173 174.239 174.700 -1.057 0.000 1.575 99 T CA -0.309 61.319 62.100 -0.785 0.000 1.214 99 T CB -0.347 68.226 68.868 -0.491 0.000 1.262 99 T HN 0.492 nan 8.240 nan 0.000 0.883 100 S N 0.568 115.789 115.700 -0.798 0.000 2.549 100 S HA 0.927 5.396 4.470 -0.000 0.000 0.280 100 S C 0.430 174.936 174.600 -0.156 0.000 1.109 100 S CA -0.191 57.740 58.200 -0.448 0.000 0.905 100 S CB 1.962 65.039 63.200 -0.205 0.000 1.081 100 S HN 1.208 nan 8.310 nan 0.000 0.477 101 G N 1.249 110.078 108.800 0.049 0.000 2.295 101 G HA2 0.019 3.979 3.960 -0.000 0.000 0.195 101 G HA3 0.019 3.979 3.960 -0.000 0.000 0.195 101 G C -0.991 174.086 174.900 0.295 0.000 1.269 101 G CA -0.613 44.590 45.100 0.171 0.000 1.170 101 G HN 0.789 nan 8.290 nan 0.000 0.511 102 T N 4.374 119.077 114.554 0.249 0.000 2.744 102 T HA 0.646 4.996 4.350 -0.000 0.000 0.291 102 T C -2.240 172.500 174.700 0.067 0.000 0.957 102 T CA -0.517 61.680 62.100 0.162 0.000 1.002 102 T CB 1.951 70.887 68.868 0.113 0.000 0.919 102 T HN 0.546 nan 8.240 nan 0.000 0.468 103 P HA 0.467 nan 4.420 nan 0.000 0.276 103 P C -1.032 176.164 177.300 -0.173 0.000 1.244 103 P CA -0.536 62.214 63.100 -0.584 0.000 0.801 103 P CB 0.571 31.903 31.700 -0.613 0.000 1.006 104 F N -0.662 119.133 119.950 -0.257 0.000 2.631 104 F HA 0.714 5.240 4.527 -0.001 0.000 0.308 104 F C -1.355 174.382 175.800 -0.104 0.000 1.097 104 F CA -0.969 56.959 58.000 -0.119 0.000 0.952 104 F CB 1.915 40.890 39.000 -0.041 0.000 1.307 104 F HN 0.362 nan 8.300 nan 0.000 0.450 105 N N 3.050 121.808 118.700 0.096 0.000 2.446 105 N HA 0.312 5.052 4.740 -0.000 0.000 0.272 105 N C -2.518 173.069 175.510 0.129 0.000 1.127 105 N CA -0.656 52.400 53.050 0.011 0.000 0.896 105 N CB 2.214 40.649 38.487 -0.086 0.000 1.658 105 N HN 1.032 nan 8.380 nan 0.000 0.483 106 L N 1.720 123.026 121.223 0.139 0.000 2.457 106 L HA 0.476 4.815 4.340 -0.000 0.000 0.252 106 L C -2.768 174.165 176.870 0.105 0.000 1.132 106 L CA -1.322 53.594 54.840 0.127 0.000 0.938 106 L CB 1.048 43.205 42.059 0.162 0.000 1.246 106 L HN 0.430 nan 8.230 nan 0.000 0.476 107 P HA 0.297 nan 4.420 nan 0.000 0.281 107 P C -0.528 176.819 177.300 0.079 0.000 1.252 107 P CA -0.031 63.114 63.100 0.075 0.000 0.778 107 P CB 1.192 32.922 31.700 0.050 0.000 0.895 108 I N 2.518 123.146 120.570 0.097 0.000 2.330 108 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 108 I C 1.544 177.714 176.117 0.088 0.000 1.001 108 I CA -0.232 61.124 61.300 0.093 0.000 1.193 108 I CB 1.652 39.723 38.000 0.119 0.000 1.345 108 I HN 0.405 nan 8.210 nan 0.000 0.461 109 E N 4.255 124.494 120.200 0.065 0.000 2.190 109 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 109 E C 0.148 176.782 176.600 0.058 0.000 0.978 109 E CA 0.549 56.985 56.400 0.059 0.000 0.839 109 E CB 0.467 30.192 29.700 0.042 0.000 0.787 109 E HN 0.606 nan 8.360 nan 0.000 0.473 110 N N -0.763 117.965 118.700 0.047 0.000 2.478 110 N HA 0.426 5.166 4.740 -0.000 0.000 0.291 110 N C -1.005 174.521 175.510 0.025 0.000 1.090 110 N CA 0.543 53.612 53.050 0.031 0.000 0.911 110 N CB 1.911 40.410 38.487 0.019 0.000 1.546 110 N HN 0.236 nan 8.380 nan 0.000 0.500 111 G N 0.716 109.523 108.800 0.012 0.000 2.343 111 G HA2 0.264 4.224 3.960 -0.000 0.000 0.465 111 G HA3 0.264 4.224 3.960 -0.000 0.000 0.465 111 G C -2.537 172.376 174.900 0.022 0.000 1.282 111 G CA -0.864 44.243 45.100 0.011 0.000 0.996 111 G HN 0.522 nan 8.290 nan 0.000 0.521 112 L N -0.165 121.080 121.223 0.037 0.000 2.472 112 L HA 0.622 4.962 4.340 -0.000 0.000 0.260 112 L C 0.257 177.185 176.870 0.096 0.000 0.963 112 L CA -0.936 53.948 54.840 0.072 0.000 0.829 112 L CB 1.878 43.961 42.059 0.040 0.000 1.348 112 L HN 0.692 nan 8.230 nan 0.000 0.408 113 I N 3.554 124.205 120.570 0.134 0.000 2.452 113 I HA 0.166 4.335 4.170 -0.000 0.000 0.287 113 I C 0.979 177.168 176.117 0.121 0.000 1.079 113 I CA -0.114 61.242 61.300 0.094 0.000 1.387 113 I CB 1.020 39.091 38.000 0.118 0.000 1.404 113 I HN 0.482 nan 8.210 nan 0.000 0.522 114 V N 2.543 122.518 119.914 0.101 0.000 3.253 114 V HA 0.665 4.784 4.120 -0.000 0.000 0.320 114 V C 0.384 176.565 176.094 0.145 0.000 1.442 114 V CA -0.022 62.373 62.300 0.157 0.000 1.097 114 V CB 0.167 32.053 31.823 0.105 0.000 1.008 114 V HN 0.868 nan 8.190 nan 0.000 0.463 115 G N -0.283 108.558 108.800 0.069 0.000 2.411 115 G HA2 0.583 4.542 3.960 -0.000 0.000 0.295 115 G HA3 0.583 4.542 3.960 -0.000 0.000 0.295 115 G C -1.885 173.055 174.900 0.067 0.000 1.542 115 G CA -0.575 44.578 45.100 0.087 0.000 0.814 115 G HN 0.087 nan 8.290 nan 0.000 0.557 116 F N 0.321 120.636 119.950 0.609 0.000 2.588 116 F HA 0.789 5.316 4.527 -0.001 0.000 0.314 116 F C 0.341 176.433 175.800 0.487 0.000 1.069 116 F CA -0.681 57.680 58.000 0.603 0.000 0.931 116 F CB 3.059 42.565 39.000 0.843 0.000 1.260 116 F HN 0.693 nan 8.300 nan 0.000 0.465 117 K N 0.625 121.233 120.400 0.346 0.000 2.555 117 K HA 0.965 5.285 4.320 -0.000 0.000 0.279 117 K C -0.815 175.457 176.600 -0.547 0.000 0.986 117 K CA -1.082 55.066 56.287 -0.232 0.000 0.880 117 K CB 2.626 35.102 32.500 -0.040 0.000 1.474 117 K HN 0.881 nan 8.250 nan 0.000 0.433 118 G N -0.054 108.082 108.800 -1.106 0.000 2.452 118 G HA2 0.344 4.304 3.960 -0.000 0.000 0.224 118 G HA3 0.344 4.304 3.960 -0.000 0.000 0.224 118 G C -1.657 172.717 174.900 -0.877 0.000 1.208 118 G CA -0.052 44.639 45.100 -0.681 0.000 0.946 118 G HN 0.830 nan 8.290 nan 0.000 0.481 119 S N -0.943 114.308 115.700 -0.748 0.000 2.543 119 S HA 0.714 5.184 4.470 -0.000 0.000 0.273 119 S C -1.611 172.858 174.600 -0.218 0.000 1.152 119 S CA -0.646 57.278 58.200 -0.462 0.000 0.910 119 S CB 1.117 63.798 63.200 -0.865 0.000 1.105 119 S HN 0.857 nan 8.310 nan 0.000 0.465 120 I N 3.891 124.411 120.570 -0.084 0.000 2.499 120 I HA 0.573 4.743 4.170 -0.000 0.000 0.288 120 I C 0.799 176.650 176.117 -0.444 0.000 1.048 120 I CA -0.702 60.493 61.300 -0.175 0.000 1.062 120 I CB 1.972 39.913 38.000 -0.098 0.000 1.238 120 I HN 0.809 nan 8.210 nan 0.000 0.426 121 G N 3.229 111.656 108.800 -0.623 0.000 3.069 121 G HA2 0.107 4.067 3.960 -0.000 0.000 0.205 121 G HA3 0.107 4.067 3.960 -0.000 0.000 0.205 121 G C 0.379 174.631 174.900 -1.080 0.000 1.771 121 G CA 0.311 44.582 45.100 -1.381 0.000 0.739 121 G HN 0.403 nan 8.290 nan 0.000 0.784 122 Y N -0.147 119.607 120.300 -0.909 0.000 2.145 122 Y HA 0.127 4.677 4.550 -0.000 0.000 0.286 122 Y C 1.087 176.447 175.900 -0.900 0.000 1.145 122 Y CA 0.194 57.723 58.100 -0.952 0.000 1.148 122 Y CB 0.014 37.555 38.460 -1.531 0.000 0.981 122 Y HN 0.178 nan 8.280 nan 0.000 0.507 123 W N -1.572 119.741 121.300 0.022 0.000 2.929 123 W HA 0.353 5.013 4.660 -0.000 0.000 0.345 123 W C -0.147 176.310 176.519 -0.104 0.000 1.151 123 W CA -1.867 55.481 57.345 0.006 0.000 1.111 123 W CB 0.478 29.999 29.460 0.101 0.000 1.449 123 W HN -0.343 nan 8.180 nan 0.000 0.572 124 M N 2.851 122.527 119.600 0.126 0.000 2.427 124 M HA -0.048 4.432 4.480 -0.000 0.000 0.345 124 M C 0.732 177.046 176.300 0.023 0.000 1.653 124 M CA 0.944 56.239 55.300 -0.008 0.000 1.138 124 M CB 0.304 32.853 32.600 -0.084 0.000 1.995 124 M HN 0.292 nan 8.290 nan 0.000 0.459 125 D N 4.625 124.992 120.400 -0.056 0.000 2.123 125 D HA -0.024 4.616 4.640 -0.000 0.000 0.200 125 D C -0.331 176.053 176.300 0.140 0.000 0.976 125 D CA 1.605 55.620 54.000 0.027 0.000 0.831 125 D CB 0.064 40.841 40.800 -0.039 0.000 0.974 125 D HN 0.711 nan 8.370 nan 0.000 0.469 126 Y N -1.449 118.888 120.300 0.062 0.000 2.750 126 Y HA 0.493 5.043 4.550 -0.000 0.000 0.335 126 Y C -1.523 174.490 175.900 0.187 0.000 1.252 126 Y CA -2.035 56.117 58.100 0.087 0.000 1.064 126 Y CB 0.763 39.242 38.460 0.032 0.000 1.321 126 Y HN -0.134 nan 8.280 nan 0.000 0.451 127 F N -1.037 119.001 119.950 0.147 0.000 2.725 127 F HA 0.839 5.366 4.527 -0.001 0.000 0.309 127 F C -1.936 173.894 175.800 0.050 0.000 1.132 127 F CA -1.443 56.588 58.000 0.051 0.000 0.957 127 F CB 1.299 40.275 39.000 -0.039 0.000 1.286 127 F HN 0.608 nan 8.300 nan 0.000 0.440 128 S N 2.951 118.469 115.700 -0.303 0.000 2.600 128 S HA 0.857 5.327 4.470 -0.000 0.000 0.300 128 S C -0.929 173.477 174.600 -0.322 0.000 1.087 128 S CA -0.849 57.116 58.200 -0.391 0.000 0.965 128 S CB 1.905 64.966 63.200 -0.231 0.000 1.089 128 S HN 0.694 nan 8.310 nan 0.000 0.496 129 M N 2.009 121.416 119.600 -0.322 0.000 2.465 129 M HA 0.464 4.944 4.480 -0.000 0.000 0.316 129 M C -1.704 174.497 176.300 -0.165 0.000 1.121 129 M CA -0.525 54.632 55.300 -0.239 0.000 0.934 129 M CB 1.523 33.982 32.600 -0.235 0.000 1.692 129 M HN 0.579 nan 8.290 nan 0.000 0.444 130 Y N 3.000 123.186 120.300 -0.190 0.000 2.304 130 Y HA 0.529 5.079 4.550 -0.000 0.000 0.328 130 Y C -0.294 175.550 175.900 -0.093 0.000 1.123 130 Y CA -0.272 57.759 58.100 -0.115 0.000 1.218 130 Y CB 0.700 39.109 38.460 -0.086 0.000 1.207 130 Y HN 0.439 nan 8.280 nan 0.000 0.495 131 L N 3.645 124.903 121.223 0.059 0.000 2.365 131 L HA 0.722 5.062 4.340 -0.000 0.000 0.273 131 L C -0.291 176.604 176.870 0.042 0.000 1.000 131 L CA -0.613 54.250 54.840 0.039 0.000 0.819 131 L CB 1.953 44.015 42.059 0.005 0.000 1.284 131 L HN 0.776 nan 8.230 nan 0.000 0.418 132 S N 1.890 117.614 115.700 0.040 0.000 2.688 132 S HA 0.696 5.166 4.470 -0.000 0.000 0.275 132 S C -1.158 173.451 174.600 0.015 0.000 1.175 132 S CA -0.849 57.367 58.200 0.025 0.000 0.818 132 S CB 1.839 65.055 63.200 0.027 0.000 1.157 132 S HN 0.257 nan 8.310 nan 0.000 0.482 133 L N 0.000 121.226 121.223 0.005 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 133 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502