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 1kxo_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVYHDGAcPE VKPVDNFDWS QYHGKWWQVA AYPDHITKYG KcGWAEYTPE DATA SEQUENCE GKSVKVSRYS VIHGKEYFSE GTAYPVGDSK IGKIYHSYTX XGVTQEGVFN DATA SEQUENCE VLSTDNKNYI IGYFcSYXXD KKGHMDLVWV LSRSMVLTGE AKTAVENYLI DATA SEQUENCE GSPVVDSQKL VYSDFSEXXc K 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.358 176.300 0.096 0.000 2.045 1 D CA 0.000 54.051 54.000 0.085 0.000 0.868 1 D CB 0.000 40.903 40.800 0.171 0.000 0.688 2 V N 2.797 122.707 119.914 -0.007 0.000 2.385 2 V HA 0.331 4.452 4.120 0.001 0.000 0.269 2 V C -0.449 175.565 176.094 -0.133 0.000 1.043 2 V CA -0.288 62.000 62.300 -0.021 0.000 0.906 2 V CB 0.004 31.823 31.823 -0.007 0.000 0.995 2 V HN 0.392 nan 8.190 nan 0.000 0.467 3 Y N 3.308 123.560 120.300 -0.080 0.000 2.342 3 Y HA 0.543 5.094 4.550 0.001 0.000 0.334 3 Y C 0.243 175.982 175.900 -0.269 0.000 1.067 3 Y CA -0.449 57.599 58.100 -0.086 0.000 1.128 3 Y CB 1.392 39.811 38.460 -0.069 0.000 1.200 3 Y HN 0.640 nan 8.280 nan 0.000 0.464 4 H N 1.324 120.287 119.070 -0.179 0.000 2.638 4 H HA 0.124 4.680 4.556 0.001 0.000 0.317 4 H C -0.494 174.730 175.328 -0.174 0.000 1.006 4 H CA -1.016 54.884 56.048 -0.246 0.000 1.222 4 H CB 0.668 30.177 29.762 -0.422 0.000 1.419 4 H HN 0.615 nan 8.280 nan 0.000 0.489 5 D N 2.451 122.893 120.400 0.070 0.000 2.667 5 D HA 0.157 4.798 4.640 0.001 0.000 0.226 5 D C 0.823 177.272 176.300 0.248 0.000 1.137 5 D CA 2.350 56.431 54.000 0.137 0.000 0.855 5 D CB 0.562 41.421 40.800 0.099 0.000 1.194 5 D HN 0.912 nan 8.370 nan 0.000 0.492 6 G N 0.891 109.892 108.800 0.335 0.000 2.612 6 G HA2 0.263 4.224 3.960 0.001 0.000 0.686 6 G HA3 0.263 4.224 3.960 0.001 0.000 0.686 6 G C -0.424 174.807 174.900 0.552 0.000 1.274 6 G CA -0.102 45.218 45.100 0.368 0.000 0.849 6 G HN 0.757 nan 8.290 nan 0.000 0.595 7 A N -0.609 122.326 122.820 0.192 0.000 2.346 7 A HA 0.580 4.901 4.320 0.001 0.000 0.252 7 A C 1.254 178.770 177.584 -0.112 0.000 1.089 7 A CA 0.629 52.613 52.037 -0.089 0.000 0.797 7 A CB 0.031 18.848 19.000 -0.305 0.000 1.047 7 A HN 1.982 nan 8.150 nan 0.000 0.494 8 c N 2.138 120.589 118.600 -0.248 0.000 2.657 8 c HA 0.367 4.938 4.570 0.001 0.000 0.420 8 c C -1.384 172.549 174.090 -0.262 0.000 1.323 8 c CA -0.527 55.517 56.329 -0.474 0.000 1.894 8 c CB -0.755 41.615 42.510 -0.232 0.000 2.681 8 c HN 0.731 nan 8.230 nan 0.000 0.613 9 P HA 0.097 nan 4.420 nan 0.000 0.272 9 P C -0.437 176.832 177.300 -0.051 0.000 1.230 9 P CA -0.013 63.031 63.100 -0.094 0.000 0.788 9 P CB 0.476 32.138 31.700 -0.064 0.000 0.949 10 E N 0.519 120.696 120.200 -0.037 0.000 2.313 10 E HA 0.261 4.611 4.350 0.001 0.000 0.276 10 E C -1.045 175.549 176.600 -0.011 0.000 1.031 10 E CA -0.550 55.837 56.400 -0.021 0.000 0.857 10 E CB 0.938 30.625 29.700 -0.021 0.000 1.040 10 E HN 0.116 nan 8.360 nan 0.000 0.408 11 V N 4.859 124.777 119.914 0.006 0.000 2.495 11 V HA 0.200 4.321 4.120 0.001 0.000 0.298 11 V C 0.051 176.151 176.094 0.010 0.000 1.031 11 V CA -0.776 61.530 62.300 0.009 0.000 0.871 11 V CB 1.692 33.543 31.823 0.046 0.000 0.988 11 V HN 0.600 nan 8.190 nan 0.000 0.432 12 K N 6.120 126.526 120.400 0.009 0.000 2.349 12 K HA 0.357 4.678 4.320 0.001 0.000 0.288 12 K C -2.395 174.215 176.600 0.017 0.000 1.058 12 K CA -1.086 55.211 56.287 0.015 0.000 0.953 12 K CB 0.736 33.249 32.500 0.022 0.000 0.997 12 K HN 0.414 nan 8.250 nan 0.000 0.477 13 P HA 0.010 nan 4.420 nan 0.000 0.278 13 P C -0.655 176.650 177.300 0.008 0.000 1.238 13 P CA -0.776 62.324 63.100 0.000 0.000 0.794 13 P CB 0.864 32.564 31.700 0.000 0.000 0.955 14 V N -0.477 119.435 119.914 -0.003 0.000 3.287 14 V HA 0.194 4.315 4.120 0.001 0.000 0.306 14 V C 0.624 176.745 176.094 0.045 0.000 1.103 14 V CA 0.304 62.618 62.300 0.024 0.000 1.159 14 V CB 0.307 32.147 31.823 0.029 0.000 1.036 14 V HN 0.692 nan 8.190 nan 0.000 0.487 15 D N -0.864 119.573 120.400 0.062 0.000 2.540 15 D HA 0.080 4.721 4.640 0.001 0.000 0.229 15 D C 0.433 176.784 176.300 0.085 0.000 1.250 15 D CA 0.378 54.419 54.000 0.067 0.000 0.817 15 D CB -0.974 39.855 40.800 0.049 0.000 1.060 15 D HN 0.903 nan 8.370 nan 0.000 0.508 16 N N -0.576 118.190 118.700 0.109 0.000 2.390 16 N HA 0.096 4.836 4.740 0.001 0.000 0.259 16 N C -0.742 174.844 175.510 0.127 0.000 1.395 16 N CA -0.719 52.389 53.050 0.097 0.000 0.852 16 N CB -0.059 38.463 38.487 0.059 0.000 1.371 16 N HN -0.099 nan 8.380 nan 0.000 0.491 17 F N 2.556 122.524 119.950 0.030 0.000 2.578 17 F HA 0.130 4.658 4.527 0.001 0.000 0.376 17 F C 0.155 176.007 175.800 0.088 0.000 1.085 17 F CA 0.009 58.026 58.000 0.028 0.000 1.260 17 F CB 0.694 39.701 39.000 0.012 0.000 1.095 17 F HN 0.117 nan 8.300 nan 0.000 0.573 18 D N 5.644 125.665 120.400 -0.631 0.000 2.441 18 D HA 0.108 4.749 4.640 0.001 0.000 0.231 18 D C 0.265 176.241 176.300 -0.540 0.000 1.073 18 D CA -0.422 53.332 54.000 -0.410 0.000 0.850 18 D CB 0.280 40.930 40.800 -0.249 0.000 1.062 18 D HN 0.564 nan 8.370 nan 0.000 0.524 19 W N 2.251 123.371 121.300 -0.300 0.000 2.364 19 W HA -0.169 4.491 4.660 0.001 0.000 0.281 19 W C 2.544 179.050 176.519 -0.022 0.000 1.219 19 W CA 1.401 58.713 57.345 -0.056 0.000 1.220 19 W CB -0.347 29.143 29.460 0.051 0.000 1.127 19 W HN 0.552 nan 8.180 nan 0.000 0.556 20 S N -0.551 115.210 115.700 0.102 0.000 2.465 20 S HA -0.222 4.249 4.470 0.001 0.000 0.241 20 S C 1.641 176.234 174.600 -0.012 0.000 1.000 20 S CA 1.105 59.350 58.200 0.076 0.000 0.964 20 S CB -0.316 62.919 63.200 0.058 0.000 0.763 20 S HN 0.282 nan 8.310 nan 0.000 0.512 21 Q N 0.280 119.898 119.800 -0.304 0.000 2.230 21 Q HA 0.071 4.412 4.340 0.001 0.000 0.202 21 Q C -0.214 175.439 176.000 -0.578 0.000 0.963 21 Q CA 0.706 56.199 55.803 -0.518 0.000 0.866 21 Q CB -0.445 27.803 28.738 -0.817 0.000 0.931 21 Q HN 0.797 nan 8.270 nan 0.000 0.452 22 Y N 1.909 122.126 120.300 -0.138 0.000 2.594 22 Y HA 0.190 4.741 4.550 0.001 0.000 0.344 22 Y C 0.077 176.070 175.900 0.155 0.000 1.185 22 Y CA -0.567 57.403 58.100 -0.218 0.000 1.565 22 Y CB -0.618 37.387 38.460 -0.759 0.000 1.415 22 Y HN 0.126 nan 8.280 nan 0.000 0.488 23 H N -0.658 118.687 119.070 0.459 0.000 3.046 23 H HA 0.775 5.332 4.556 0.001 0.000 0.361 23 H C 0.233 175.837 175.328 0.460 0.000 1.235 23 H CA -1.306 54.980 56.048 0.398 0.000 1.146 23 H CB 1.198 31.096 29.762 0.226 0.000 1.859 23 H HN 0.646 nan 8.280 nan 0.000 0.548 24 G N 0.864 109.955 108.800 0.484 0.000 2.584 24 G HA2 -0.209 3.752 3.960 0.001 0.000 0.229 24 G HA3 -0.209 3.752 3.960 0.001 0.000 0.229 24 G C -0.878 174.170 174.900 0.245 0.000 1.320 24 G CA -0.308 44.972 45.100 0.301 0.000 0.891 24 G HN 0.858 nan 8.290 nan 0.000 0.573 25 K N -0.117 120.305 120.400 0.036 0.000 2.248 25 K HA 0.481 4.801 4.320 0.001 0.000 0.281 25 K C -1.162 175.311 176.600 -0.212 0.000 1.054 25 K CA -0.564 55.631 56.287 -0.153 0.000 0.903 25 K CB 0.457 32.702 32.500 -0.426 0.000 1.077 25 K HN 0.398 nan 8.250 nan 0.000 0.474 26 W N 4.355 125.487 121.300 -0.279 0.000 2.587 26 W HA 0.357 5.018 4.660 0.001 0.000 0.324 26 W C -1.118 175.331 176.519 -0.116 0.000 1.040 26 W CA -0.378 56.928 57.345 -0.065 0.000 1.222 26 W CB 0.808 30.360 29.460 0.152 0.000 1.381 26 W HN 0.487 nan 8.180 nan 0.000 0.483 27 W N 2.000 123.451 121.300 0.251 0.000 2.469 27 W HA 0.411 5.073 4.660 0.002 0.000 0.320 27 W C 0.282 177.036 176.519 0.392 0.000 1.086 27 W CA -1.005 56.462 57.345 0.203 0.000 1.211 27 W CB 0.868 30.269 29.460 -0.099 0.000 1.298 27 W HN 0.193 nan 8.180 nan 0.000 0.525 28 Q N 2.551 122.777 119.800 0.709 0.000 2.566 28 Q HA 0.143 4.484 4.340 0.001 0.000 0.221 28 Q C 0.958 177.290 176.000 0.554 0.000 1.195 28 Q CA -0.167 55.955 55.803 0.531 0.000 0.967 28 Q CB 0.679 29.636 28.738 0.365 0.000 1.337 28 Q HN 0.715 nan 8.270 nan 0.000 0.553 29 V N 0.350 120.560 119.914 0.493 0.000 2.809 29 V HA 0.307 4.427 4.120 0.001 0.000 0.256 29 V C 0.491 176.677 176.094 0.152 0.000 1.080 29 V CA 0.998 63.542 62.300 0.407 0.000 1.102 29 V CB -0.460 31.597 31.823 0.390 0.000 0.705 29 V HN 0.530 nan 8.190 nan 0.000 0.475 30 A N -1.066 121.772 122.820 0.029 0.000 2.612 30 A HA 0.964 5.285 4.320 0.001 0.000 0.293 30 A C -0.712 176.817 177.584 -0.092 0.000 1.075 30 A CA -0.098 51.811 52.037 -0.213 0.000 0.680 30 A CB 1.380 19.933 19.000 -0.744 0.000 1.279 30 A HN 1.786 nan 8.150 nan 0.000 0.411 31 A N 0.081 122.854 122.820 -0.079 0.000 2.608 31 A HA 0.657 4.978 4.320 0.001 0.000 0.292 31 A C -1.549 176.128 177.584 0.155 0.000 1.066 31 A CA -0.667 51.373 52.037 0.005 0.000 0.676 31 A CB 0.318 19.346 19.000 0.046 0.000 1.277 31 A HN 1.178 nan 8.150 nan 0.000 0.413 32 Y N 0.713 121.044 120.300 0.053 0.000 2.683 32 Y HA 0.161 4.712 4.550 0.001 0.000 0.340 32 Y C -1.393 174.571 175.900 0.106 0.000 1.245 32 Y CA -0.838 57.314 58.100 0.087 0.000 1.485 32 Y CB -0.229 38.312 38.460 0.135 0.000 1.328 32 Y HN 0.473 nan 8.280 nan 0.000 0.603 33 P HA -0.164 nan 4.420 nan 0.000 0.216 33 P C 1.058 178.429 177.300 0.118 0.000 1.153 33 P CA 1.762 64.932 63.100 0.116 0.000 0.858 33 P CB 0.398 32.132 31.700 0.058 0.000 0.789 34 D N -2.244 118.246 120.400 0.150 0.000 2.218 34 D HA -0.184 4.457 4.640 0.001 0.000 0.204 34 D C 1.884 178.239 176.300 0.091 0.000 0.976 34 D CA 1.031 55.094 54.000 0.105 0.000 0.853 34 D CB -0.665 40.209 40.800 0.123 0.000 0.939 34 D HN 0.324 nan 8.370 nan 0.000 0.481 35 H N 0.396 119.530 119.070 0.107 0.000 2.372 35 H HA 0.061 4.618 4.556 0.001 0.000 0.301 35 H C 2.271 177.605 175.328 0.011 0.000 1.065 35 H CA 0.617 56.726 56.048 0.101 0.000 1.364 35 H CB 0.121 29.986 29.762 0.171 0.000 1.406 35 H HN 0.121 nan 8.280 nan 0.000 0.521 36 I N 0.176 120.836 120.570 0.150 0.000 2.252 36 I HA -0.219 3.952 4.170 0.001 0.000 0.245 36 I C 2.350 178.412 176.117 -0.091 0.000 1.102 36 I CA 1.192 62.520 61.300 0.046 0.000 1.385 36 I CB -0.369 37.663 38.000 0.055 0.000 1.064 36 I HN 0.205 nan 8.210 nan 0.000 0.414 37 T N 0.810 115.304 114.554 -0.100 0.000 2.701 37 T HA -0.164 4.187 4.350 0.001 0.000 0.263 37 T C 1.949 176.441 174.700 -0.347 0.000 1.040 37 T CA 1.299 63.291 62.100 -0.181 0.000 1.147 37 T CB -0.124 68.702 68.868 -0.070 0.000 0.865 37 T HN 0.264 nan 8.240 nan 0.000 0.426 38 K N -0.134 120.023 120.400 -0.406 0.000 2.063 38 K HA -0.079 4.242 4.320 0.001 0.000 0.208 38 K C 1.369 177.401 176.600 -0.948 0.000 1.048 38 K CA 1.543 57.388 56.287 -0.736 0.000 0.928 38 K CB -0.107 31.791 32.500 -1.003 0.000 0.713 38 K HN 0.503 nan 8.250 nan 0.000 0.442 39 Y N -0.731 119.298 120.300 -0.452 0.000 2.527 39 Y HA 0.242 4.793 4.550 0.001 0.000 0.247 39 Y C 0.524 176.195 175.900 -0.382 0.000 1.138 39 Y CA -0.280 57.513 58.100 -0.511 0.000 1.228 39 Y CB 1.723 39.713 38.460 -0.784 0.000 1.252 39 Y HN 0.145 nan 8.280 nan 0.000 0.531 40 G N 1.835 110.506 108.800 -0.216 0.000 2.662 40 G HA2 -0.165 3.796 3.960 0.001 0.000 0.686 40 G HA3 -0.165 3.796 3.960 0.001 0.000 0.686 40 G C -0.818 174.035 174.900 -0.079 0.000 1.271 40 G CA -0.787 44.207 45.100 -0.178 0.000 0.816 40 G HN 0.260 nan 8.290 nan 0.000 0.608 41 K N -1.416 118.943 120.400 -0.068 0.000 2.109 41 K HA 0.682 5.003 4.320 0.001 0.000 0.243 41 K C 0.921 177.549 176.600 0.047 0.000 1.006 41 K CA -0.231 56.049 56.287 -0.013 0.000 0.917 41 K CB 1.005 33.492 32.500 -0.022 0.000 1.081 41 K HN 1.697 nan 8.250 nan 0.000 0.468 42 c N 0.071 118.728 118.600 0.096 0.000 4.432 42 c HA -0.094 4.476 4.570 0.001 0.000 0.294 42 c C 0.846 175.305 174.090 0.616 0.000 1.398 42 c CA 0.438 56.969 56.329 0.338 0.000 1.988 42 c CB -2.510 40.238 42.510 0.397 0.000 1.251 42 c HN 0.998 nan 8.230 nan 0.000 0.791 43 G N 0.721 109.801 108.800 0.468 0.000 2.370 43 G HA2 0.519 4.480 3.960 0.001 0.000 0.272 43 G HA3 0.519 4.480 3.960 0.001 0.000 0.272 43 G C -0.068 175.155 174.900 0.538 0.000 1.208 43 G CA 0.317 45.617 45.100 0.333 0.000 0.856 43 G HN 1.093 nan 8.290 nan 0.000 0.500 44 W N 0.254 121.662 121.300 0.180 0.000 3.042 44 W HA 0.750 5.410 4.660 0.001 0.000 0.342 44 W C -1.109 175.347 176.519 -0.105 0.000 1.240 44 W CA -1.462 55.843 57.345 -0.068 0.000 1.166 44 W CB 1.548 30.714 29.460 -0.491 0.000 1.469 44 W HN 0.940 nan 8.180 nan 0.000 0.579 45 A N 1.391 124.348 122.820 0.229 0.000 2.486 45 A HA 0.551 4.872 4.320 0.001 0.000 0.300 45 A C -1.710 175.841 177.584 -0.055 0.000 1.048 45 A CA -0.590 51.443 52.037 -0.007 0.000 0.696 45 A CB 2.237 21.049 19.000 -0.313 0.000 1.278 45 A HN 0.565 nan 8.150 nan 0.000 0.405 46 E N 0.976 121.207 120.200 0.052 0.000 2.134 46 E HA 0.581 4.931 4.350 0.001 0.000 0.278 46 E C -1.788 174.810 176.600 -0.003 0.000 0.959 46 E CA -0.095 56.340 56.400 0.058 0.000 0.783 46 E CB 0.466 30.290 29.700 0.207 0.000 1.095 46 E HN 0.439 nan 8.360 nan 0.000 0.399 47 Y N 2.089 122.526 120.300 0.228 0.000 2.342 47 Y HA 0.439 4.989 4.550 0.001 0.000 0.334 47 Y C 0.067 176.085 175.900 0.197 0.000 1.067 47 Y CA -0.988 57.224 58.100 0.187 0.000 1.128 47 Y CB 2.104 40.667 38.460 0.172 0.000 1.200 47 Y HN 0.304 nan 8.280 nan 0.000 0.464 48 T N 5.970 120.721 114.554 0.328 0.000 2.847 48 T HA 0.369 4.720 4.350 0.001 0.000 0.291 48 T C -2.820 171.994 174.700 0.191 0.000 0.998 48 T CA -1.767 60.467 62.100 0.223 0.000 0.967 48 T CB 1.378 70.337 68.868 0.151 0.000 0.954 48 T HN 0.201 nan 8.240 nan 0.000 0.441 49 P HA 0.327 nan 4.420 nan 0.000 0.271 49 P C -0.462 176.891 177.300 0.088 0.000 1.216 49 P CA -0.215 62.972 63.100 0.145 0.000 0.776 49 P CB 0.621 32.409 31.700 0.146 0.000 0.881 50 E N 1.869 122.104 120.200 0.057 0.000 2.908 50 E HA 0.405 4.756 4.350 0.001 0.000 0.291 50 E C 0.525 177.130 176.600 0.009 0.000 1.154 50 E CA -0.355 56.063 56.400 0.030 0.000 0.784 50 E CB 0.482 30.195 29.700 0.021 0.000 1.500 50 E HN 0.685 nan 8.360 nan 0.000 0.382 51 G N 2.940 111.752 108.800 0.019 0.000 2.591 51 G HA2 -0.383 3.577 3.960 0.001 0.000 0.298 51 G HA3 -0.383 3.577 3.960 0.001 0.000 0.298 51 G C 0.134 175.026 174.900 -0.015 0.000 1.195 51 G CA 0.073 45.177 45.100 0.007 0.000 0.989 51 G HN 0.434 nan 8.290 nan 0.000 0.551 52 K N 1.805 122.177 120.400 -0.046 0.000 3.192 52 K HA 0.482 4.803 4.320 0.001 0.000 0.269 52 K C 0.349 176.801 176.600 -0.247 0.000 1.270 52 K CA 0.658 56.861 56.287 -0.140 0.000 1.249 52 K CB -0.038 32.385 32.500 -0.129 0.000 1.528 52 K HN 0.939 nan 8.250 nan 0.000 0.360 53 S N -2.100 113.473 115.700 -0.211 0.000 2.636 53 S HA 0.457 4.927 4.470 0.001 0.000 0.266 53 S C -1.281 173.296 174.600 -0.039 0.000 1.147 53 S CA -0.944 57.043 58.200 -0.355 0.000 0.815 53 S CB 1.568 64.250 63.200 -0.864 0.000 1.119 53 S HN -0.078 nan 8.310 nan 0.000 0.470 54 V N 1.510 121.432 119.914 0.013 0.000 2.709 54 V HA 0.644 4.764 4.120 0.001 0.000 0.308 54 V C -0.473 175.667 176.094 0.077 0.000 1.062 54 V CA -0.787 61.576 62.300 0.105 0.000 0.901 54 V CB 1.995 33.896 31.823 0.130 0.000 1.003 54 V HN 1.117 nan 8.190 nan 0.000 0.425 55 K N 3.782 124.254 120.400 0.120 0.000 2.205 55 K HA 0.695 5.016 4.320 0.001 0.000 0.279 55 K C -1.382 175.356 176.600 0.230 0.000 1.027 55 K CA -0.277 56.092 56.287 0.137 0.000 0.932 55 K CB 1.599 34.161 32.500 0.105 0.000 1.032 55 K HN 0.411 nan 8.250 nan 0.000 0.466 56 V N 3.293 123.341 119.914 0.225 0.000 2.444 56 V HA 0.312 4.433 4.120 0.001 0.000 0.294 56 V C -0.909 175.275 176.094 0.151 0.000 1.022 56 V CA -0.850 61.609 62.300 0.266 0.000 0.850 56 V CB 1.705 33.714 31.823 0.309 0.000 0.992 56 V HN 0.858 nan 8.190 nan 0.000 0.426 57 S N 4.905 120.673 115.700 0.112 0.000 2.566 57 S HA 0.577 5.048 4.470 0.001 0.000 0.324 57 S C -0.312 174.343 174.600 0.090 0.000 1.081 57 S CA -0.641 57.613 58.200 0.091 0.000 1.105 57 S CB 0.981 64.198 63.200 0.028 0.000 0.981 57 S HN 0.736 nan 8.310 nan 0.000 0.464 58 R N 2.723 123.270 120.500 0.078 0.000 2.393 58 R HA 0.368 4.708 4.340 0.001 0.000 0.315 58 R C -1.614 174.554 176.300 -0.221 0.000 0.952 58 R CA -0.618 55.421 56.100 -0.102 0.000 0.842 58 R CB 0.788 31.019 30.300 -0.114 0.000 1.163 58 R HN 0.668 nan 8.270 nan 0.000 0.450 59 Y N 3.900 123.692 120.300 -0.847 0.000 2.313 59 Y HA 0.405 4.956 4.550 0.001 0.000 0.332 59 Y C -0.722 174.740 175.900 -0.729 0.000 1.071 59 Y CA 0.476 57.867 58.100 -1.181 0.000 1.169 59 Y CB 1.078 38.291 38.460 -2.078 0.000 1.192 59 Y HN 0.784 nan 8.280 nan 0.000 0.487 60 S N 3.480 118.469 115.700 -1.186 0.000 2.643 60 S HA 0.696 5.167 4.470 0.001 0.000 0.270 60 S C -2.006 172.173 174.600 -0.703 0.000 1.166 60 S CA -1.071 56.710 58.200 -0.699 0.000 0.815 60 S CB 1.148 64.153 63.200 -0.325 0.000 1.139 60 S HN 0.487 nan 8.310 nan 0.000 0.472 61 V N 1.599 121.321 119.914 -0.320 0.000 2.357 61 V HA 0.556 4.676 4.120 0.001 0.000 0.284 61 V C -0.704 175.314 176.094 -0.126 0.000 1.018 61 V CA -0.434 61.759 62.300 -0.178 0.000 0.841 61 V CB 0.617 32.399 31.823 -0.067 0.000 0.991 61 V HN 0.785 nan 8.190 nan 0.000 0.437 62 I N 4.457 124.997 120.570 -0.050 0.000 2.436 62 I HA 0.500 4.670 4.170 0.001 0.000 0.289 62 I C 0.272 176.322 176.117 -0.112 0.000 1.010 62 I CA -0.772 60.406 61.300 -0.203 0.000 1.098 62 I CB 1.434 39.265 38.000 -0.283 0.000 1.266 62 I HN 0.682 nan 8.210 nan 0.000 0.434 63 H N 4.622 123.682 119.070 -0.016 0.000 2.594 63 H HA -0.210 4.346 4.556 0.001 0.000 0.316 63 H C 1.334 176.675 175.328 0.023 0.000 1.107 63 H CA 1.055 57.102 56.048 -0.003 0.000 1.133 63 H CB -1.274 28.482 29.762 -0.011 0.000 1.459 63 H HN 1.157 nan 8.280 nan 0.000 0.411 64 G N -0.535 108.305 108.800 0.066 0.000 2.176 64 G HA2 -0.323 3.638 3.960 0.001 0.000 0.253 64 G HA3 -0.323 3.638 3.960 0.001 0.000 0.253 64 G C 0.280 175.200 174.900 0.034 0.000 0.979 64 G CA 0.661 45.790 45.100 0.049 0.000 0.641 64 G HN 0.714 nan 8.290 nan 0.000 0.530 65 K N 1.088 121.520 120.400 0.053 0.000 2.270 65 K HA 0.545 4.866 4.320 0.001 0.000 0.255 65 K C 0.196 176.688 176.600 -0.181 0.000 0.936 65 K CA -0.738 55.523 56.287 -0.042 0.000 0.809 65 K CB 1.108 33.603 32.500 -0.008 0.000 1.131 65 K HN 0.310 nan 8.250 nan 0.000 0.427 66 E N 2.382 122.404 120.200 -0.296 0.000 2.398 66 E HA 0.077 4.428 4.350 0.001 0.000 0.263 66 E C -1.124 175.009 176.600 -0.778 0.000 1.046 66 E CA 0.136 56.283 56.400 -0.422 0.000 0.908 66 E CB 0.501 30.047 29.700 -0.256 0.000 0.963 66 E HN 0.362 nan 8.360 nan 0.000 0.431 67 Y N 0.656 120.670 120.300 -0.476 0.000 2.492 67 Y HA 0.349 4.899 4.550 0.001 0.000 0.346 67 Y C -0.849 174.772 175.900 -0.464 0.000 0.997 67 Y CA -0.797 57.105 58.100 -0.329 0.000 1.025 67 Y CB 1.380 39.700 38.460 -0.232 0.000 1.263 67 Y HN 0.428 nan 8.280 nan 0.000 0.454 68 F N 2.091 122.032 119.950 -0.015 0.000 2.420 68 F HA 0.488 5.017 4.527 0.002 0.000 0.342 68 F C 0.262 176.073 175.800 0.018 0.000 1.113 68 F CA -0.576 57.402 58.000 -0.037 0.000 1.059 68 F CB 1.519 40.518 39.000 -0.002 0.000 1.128 68 F HN 0.431 nan 8.300 nan 0.000 0.475 69 S N 2.994 118.811 115.700 0.195 0.000 2.509 69 S HA 0.487 4.958 4.470 0.001 0.000 0.297 69 S C -0.883 173.803 174.600 0.145 0.000 1.118 69 S CA -0.882 57.412 58.200 0.156 0.000 1.074 69 S CB 1.501 64.778 63.200 0.128 0.000 1.038 69 S HN 0.685 nan 8.310 nan 0.000 0.498 70 E N 1.772 122.044 120.200 0.120 0.000 2.166 70 E HA 0.716 5.067 4.350 0.001 0.000 0.275 70 E C -0.018 176.647 176.600 0.108 0.000 0.941 70 E CA -1.192 55.264 56.400 0.093 0.000 0.784 70 E CB 1.483 31.220 29.700 0.061 0.000 1.115 70 E HN 0.849 nan 8.360 nan 0.000 0.399 71 G N 1.405 110.278 108.800 0.123 0.000 2.606 71 G HA2 0.609 4.570 3.960 0.001 0.000 0.300 71 G HA3 0.609 4.570 3.960 0.001 0.000 0.300 71 G C -1.021 173.974 174.900 0.159 0.000 1.360 71 G CA -0.282 44.905 45.100 0.145 0.000 0.783 71 G HN 0.737 nan 8.290 nan 0.000 0.484 72 T N -3.034 111.632 114.554 0.187 0.000 2.864 72 T HA 0.881 5.232 4.350 0.001 0.000 0.299 72 T C -0.567 174.276 174.700 0.237 0.000 1.166 72 T CA -0.122 62.087 62.100 0.180 0.000 1.007 72 T CB 1.805 70.798 68.868 0.209 0.000 1.219 72 T HN 2.094 nan 8.240 nan 0.000 0.506 73 A N 0.831 123.758 122.820 0.179 0.000 2.475 73 A HA 0.851 5.172 4.320 0.001 0.000 0.301 73 A C -1.963 175.770 177.584 0.248 0.000 1.059 73 A CA -0.924 51.313 52.037 0.334 0.000 0.710 73 A CB 1.204 20.372 19.000 0.280 0.000 1.288 73 A HN 0.826 nan 8.150 nan 0.000 0.408 74 Y N 0.471 121.059 120.300 0.481 0.000 2.534 74 Y HA 0.548 5.098 4.550 0.000 0.000 0.345 74 Y C -2.476 173.442 175.900 0.029 0.000 1.031 74 Y CA -2.109 56.040 58.100 0.082 0.000 1.022 74 Y CB 2.548 41.006 38.460 -0.004 0.000 1.292 74 Y HN 0.471 nan 8.280 nan 0.000 0.459 75 P HA 0.172 nan 4.420 nan 0.000 0.275 75 P C -0.947 176.339 177.300 -0.023 0.000 1.228 75 P CA -0.182 62.845 63.100 -0.122 0.000 0.786 75 P CB 1.072 32.474 31.700 -0.497 0.000 0.927 76 V N 3.088 123.020 119.914 0.030 0.000 2.334 76 V HA 0.535 4.656 4.120 0.001 0.000 0.281 76 V C 1.130 177.220 176.094 -0.006 0.000 1.016 76 V CA 0.622 62.924 62.300 0.004 0.000 0.832 76 V CB 0.098 31.939 31.823 0.031 0.000 0.999 76 V HN 1.049 nan 8.190 nan 0.000 0.439 77 G N 5.071 113.853 108.800 -0.029 0.000 2.574 77 G HA2 -0.284 3.677 3.960 0.001 0.000 0.286 77 G HA3 -0.284 3.677 3.960 0.001 0.000 0.286 77 G C 0.047 174.939 174.900 -0.014 0.000 1.212 77 G CA 0.395 45.481 45.100 -0.024 0.000 0.979 77 G HN 0.819 nan 8.290 nan 0.000 0.557 78 D N 1.171 121.575 120.400 0.006 0.000 2.382 78 D HA 0.380 5.021 4.640 0.001 0.000 0.259 78 D C 2.069 178.408 176.300 0.064 0.000 1.224 78 D CA 0.958 54.972 54.000 0.024 0.000 0.894 78 D CB 0.816 41.635 40.800 0.032 0.000 1.127 78 D HN 0.743 nan 8.370 nan 0.000 0.487 79 S N 3.957 119.699 115.700 0.071 0.000 2.419 79 S HA -0.210 4.261 4.470 0.001 0.000 0.235 79 S C 1.547 176.357 174.600 0.350 0.000 1.019 79 S CA 0.826 59.140 58.200 0.190 0.000 0.982 79 S CB -0.146 63.109 63.200 0.092 0.000 0.789 79 S HN 0.542 nan 8.310 nan 0.000 0.490 80 K N 1.260 121.796 120.400 0.227 0.000 2.362 80 K HA 0.109 4.429 4.320 0.001 0.000 0.200 80 K C 1.876 178.596 176.600 0.200 0.000 1.046 80 K CA 1.229 57.657 56.287 0.235 0.000 0.952 80 K CB -0.456 32.127 32.500 0.137 0.000 0.753 80 K HN 0.775 nan 8.250 nan 0.000 0.466 81 I N -2.852 117.795 120.570 0.129 0.000 3.684 81 I HA 0.176 4.347 4.170 0.001 0.000 0.304 81 I C 0.719 176.816 176.117 -0.033 0.000 1.278 81 I CA 0.375 61.707 61.300 0.052 0.000 1.272 81 I CB -0.289 37.727 38.000 0.025 0.000 1.029 81 I HN 0.099 nan 8.210 nan 0.000 0.458 82 G N 2.536 111.286 108.800 -0.083 0.000 2.273 82 G HA2 -0.351 3.610 3.960 0.001 0.000 0.280 82 G HA3 -0.351 3.610 3.960 0.001 0.000 0.280 82 G C 0.123 174.780 174.900 -0.404 0.000 1.047 82 G CA 0.552 45.342 45.100 -0.515 0.000 0.869 82 G HN 0.674 nan 8.290 nan 0.000 0.502 83 K N 0.306 120.590 120.400 -0.194 0.000 2.253 83 K HA 0.566 4.887 4.320 0.001 0.000 0.277 83 K C 0.045 176.549 176.600 -0.160 0.000 1.053 83 K CA -0.929 55.254 56.287 -0.174 0.000 0.892 83 K CB 0.329 32.791 32.500 -0.063 0.000 1.102 83 K HN 0.074 nan 8.250 nan 0.000 0.469 84 I N 5.682 126.019 120.570 -0.389 0.000 2.411 84 I HA 0.112 4.283 4.170 0.001 0.000 0.284 84 I C -0.589 175.411 176.117 -0.194 0.000 1.012 84 I CA -0.984 60.086 61.300 -0.383 0.000 1.119 84 I CB 0.448 37.758 38.000 -1.151 0.000 1.261 84 I HN 0.613 nan 8.210 nan 0.000 0.448 85 Y N 7.709 128.036 120.300 0.046 0.000 2.359 85 Y HA 0.408 4.959 4.550 0.001 0.000 0.330 85 Y C -0.025 176.083 175.900 0.346 0.000 1.143 85 Y CA 0.066 58.280 58.100 0.191 0.000 1.318 85 Y CB 0.471 39.035 38.460 0.173 0.000 1.234 85 Y HN 0.730 nan 8.280 nan 0.000 0.522 86 H N 2.001 120.699 119.070 -0.621 0.000 2.851 86 H HA 0.763 5.319 4.556 0.001 0.000 0.372 86 H C -1.371 173.578 175.328 -0.632 0.000 1.158 86 H CA -0.851 54.960 56.048 -0.396 0.000 1.159 86 H CB 1.518 31.303 29.762 0.037 0.000 1.757 86 H HN 0.599 nan 8.280 nan 0.000 0.546 87 S N 1.748 117.274 115.700 -0.290 0.000 2.600 87 S HA 0.637 5.107 4.470 0.001 0.000 0.300 87 S C -1.220 173.372 174.600 -0.013 0.000 1.087 87 S CA -0.865 57.200 58.200 -0.225 0.000 0.965 87 S CB 1.489 64.699 63.200 0.018 0.000 1.089 87 S HN 0.949 nan 8.310 nan 0.000 0.496 88 Y N -1.925 118.273 120.300 -0.170 0.000 2.480 88 Y HA 0.718 5.269 4.550 0.001 0.000 0.329 88 Y C -0.840 175.014 175.900 -0.077 0.000 1.127 88 Y CA -0.899 57.140 58.100 -0.102 0.000 1.037 88 Y CB 0.704 39.084 38.460 -0.134 0.000 1.320 88 Y HN 0.678 nan 8.280 nan 0.000 0.446 93 V N -0.276 119.614 119.914 -0.040 0.000 3.699 93 V HA -0.193 3.927 4.120 0.001 0.000 0.464 93 V C 0.646 176.651 176.094 -0.149 0.000 0.681 93 V CA 0.799 63.051 62.300 -0.080 0.000 1.940 93 V CB -1.704 30.074 31.823 -0.076 0.000 2.368 93 V HN 1.218 nan 8.190 nan 0.000 0.496 94 T N 6.556 121.018 114.554 -0.153 0.000 2.869 94 T HA 0.545 4.896 4.350 0.001 0.000 0.295 94 T C -0.007 174.502 174.700 -0.319 0.000 0.987 94 T CA -0.155 61.807 62.100 -0.231 0.000 1.109 94 T CB 1.493 70.287 68.868 -0.124 0.000 0.932 94 T HN 0.719 nan 8.240 nan 0.000 0.518 95 Q N 1.442 120.896 119.800 -0.578 0.000 2.413 95 Q HA 0.556 4.897 4.340 0.001 0.000 0.276 95 Q C -0.651 175.028 176.000 -0.534 0.000 1.099 95 Q CA -0.964 54.511 55.803 -0.546 0.000 0.814 95 Q CB 2.381 30.696 28.738 -0.706 0.000 1.379 95 Q HN 0.798 nan 8.270 nan 0.000 0.436 96 E N -0.203 119.804 120.200 -0.322 0.000 2.429 96 E HA 0.882 5.233 4.350 0.001 0.000 0.276 96 E C -0.785 175.667 176.600 -0.247 0.000 0.953 96 E CA -1.191 55.004 56.400 -0.341 0.000 0.787 96 E CB 2.187 31.811 29.700 -0.127 0.000 1.307 96 E HN 0.655 nan 8.360 nan 0.000 0.458 97 G N -0.320 108.292 108.800 -0.314 0.000 2.428 97 G HA2 0.438 4.399 3.960 0.001 0.000 0.304 97 G HA3 0.438 4.399 3.960 0.001 0.000 0.304 97 G C -1.704 173.285 174.900 0.149 0.000 1.303 97 G CA -0.374 44.715 45.100 -0.018 0.000 0.825 97 G HN 0.477 nan 8.290 nan 0.000 0.484 98 V N 0.659 120.771 119.914 0.329 0.000 2.638 98 V HA 0.779 4.900 4.120 0.001 0.000 0.306 98 V C -0.691 175.670 176.094 0.445 0.000 1.052 98 V CA -0.589 61.903 62.300 0.320 0.000 0.885 98 V CB 1.111 33.080 31.823 0.244 0.000 0.999 98 V HN 1.075 nan 8.190 nan 0.000 0.424 99 F N 2.558 122.648 119.950 0.233 0.000 2.640 99 F HA 0.738 5.266 4.527 0.001 0.000 0.324 99 F C -0.625 175.195 175.800 0.033 0.000 1.077 99 F CA -1.010 57.107 58.000 0.195 0.000 0.965 99 F CB 1.797 40.944 39.000 0.244 0.000 1.351 99 F HN 0.359 nan 8.300 nan 0.000 0.487 100 N N 0.644 119.448 118.700 0.172 0.000 2.272 100 N HA 0.458 5.198 4.740 0.001 0.000 0.305 100 N C -1.666 173.838 175.510 -0.010 0.000 1.103 100 N CA -0.658 52.369 53.050 -0.038 0.000 0.791 100 N CB 2.809 41.297 38.487 0.002 0.000 1.356 100 N HN 0.458 nan 8.380 nan 0.000 0.486 101 V N 2.876 122.656 119.914 -0.222 0.000 2.408 101 V HA 0.124 4.245 4.120 0.001 0.000 0.267 101 V C 1.667 177.639 176.094 -0.203 0.000 1.047 101 V CA -0.111 62.029 62.300 -0.266 0.000 0.937 101 V CB 0.637 32.139 31.823 -0.534 0.000 0.999 101 V HN 0.596 nan 8.190 nan 0.000 0.472 102 L N 3.239 124.325 121.223 -0.229 0.000 2.095 102 L HA 0.135 4.476 4.340 0.001 0.000 0.204 102 L C 1.078 177.705 176.870 -0.405 0.000 1.080 102 L CA 1.098 55.776 54.840 -0.269 0.000 0.759 102 L CB 0.124 41.983 42.059 -0.333 0.000 0.914 102 L HN 0.688 nan 8.230 nan 0.000 0.439 103 S N -1.857 113.589 115.700 -0.424 0.000 2.537 103 S HA 0.552 5.023 4.470 0.001 0.000 0.271 103 S C -0.881 173.645 174.600 -0.125 0.000 1.148 103 S CA -0.418 57.594 58.200 -0.313 0.000 0.868 103 S CB 2.093 64.934 63.200 -0.599 0.000 1.115 103 S HN 0.058 nan 8.310 nan 0.000 0.461 104 T N 1.024 115.487 114.554 -0.152 0.000 2.885 104 T HA 0.416 4.767 4.350 0.001 0.000 0.322 104 T C -1.256 173.194 174.700 -0.415 0.000 1.387 104 T CA -0.381 61.435 62.100 -0.474 0.000 1.041 104 T CB 1.324 70.127 68.868 -0.108 0.000 1.287 104 T HN 0.724 nan 8.240 nan 0.000 0.491 105 D N 1.821 121.837 120.400 -0.638 0.000 2.363 105 D HA 0.130 4.771 4.640 0.001 0.000 0.214 105 D C 0.307 176.523 176.300 -0.139 0.000 1.093 105 D CA -0.243 53.643 54.000 -0.190 0.000 0.837 105 D CB -0.251 40.546 40.800 -0.005 0.000 0.948 105 D HN 0.569 nan 8.370 nan 0.000 0.507 106 N N 0.497 119.090 118.700 -0.180 0.000 2.727 106 N HA -0.241 4.500 4.740 0.001 0.000 0.249 106 N C 0.431 175.869 175.510 -0.120 0.000 1.048 106 N CA 1.320 54.272 53.050 -0.164 0.000 0.714 106 N CB -0.820 37.580 38.487 -0.145 0.000 0.959 106 N HN 0.607 nan 8.380 nan 0.000 0.544 107 K N -1.302 119.057 120.400 -0.067 0.000 3.179 107 K HA 0.173 4.494 4.320 0.001 0.000 0.217 107 K C 0.491 177.094 176.600 0.004 0.000 2.086 107 K CA -0.130 56.138 56.287 -0.031 0.000 1.488 107 K CB 0.090 32.579 32.500 -0.018 0.000 2.388 107 K HN -0.003 nan 8.250 nan 0.000 0.586 108 N N -0.536 118.200 118.700 0.061 0.000 2.317 108 N HA 0.129 4.869 4.740 0.001 0.000 0.199 108 N C -0.684 175.010 175.510 0.306 0.000 1.145 108 N CA 0.359 53.458 53.050 0.081 0.000 0.882 108 N CB 1.029 39.593 38.487 0.129 0.000 1.113 108 N HN 0.266 nan 8.380 nan 0.000 0.486 109 Y N -0.833 119.678 120.300 0.352 0.000 2.609 109 Y HA 0.693 5.244 4.550 0.001 0.000 0.336 109 Y C -1.692 174.436 175.900 0.380 0.000 1.129 109 Y CA -1.346 56.999 58.100 0.408 0.000 1.040 109 Y CB 1.227 39.820 38.460 0.221 0.000 1.310 109 Y HN -0.187 nan 8.280 nan 0.000 0.460 110 I N 3.837 124.643 120.570 0.393 0.000 2.656 110 I HA 0.577 4.748 4.170 0.001 0.000 0.292 110 I C -1.852 174.326 176.117 0.102 0.000 1.144 110 I CA -1.141 60.246 61.300 0.146 0.000 1.038 110 I CB 1.770 39.817 38.000 0.078 0.000 1.244 110 I HN 0.758 nan 8.210 nan 0.000 0.420 111 I N 6.972 127.507 120.570 -0.057 0.000 2.355 111 I HA 0.454 4.625 4.170 0.001 0.000 0.288 111 I C 0.473 176.291 176.117 -0.498 0.000 0.999 111 I CA -0.503 60.632 61.300 -0.275 0.000 1.163 111 I CB 1.576 39.428 38.000 -0.247 0.000 1.316 111 I HN 0.635 nan 8.210 nan 0.000 0.454 112 G N 4.964 113.156 108.800 -1.014 0.000 2.410 112 G HA2 0.526 4.487 3.960 0.001 0.000 0.330 112 G HA3 0.526 4.487 3.960 0.001 0.000 0.330 112 G C -1.890 172.170 174.900 -1.400 0.000 1.142 112 G CA -0.257 44.002 45.100 -1.401 0.000 0.902 112 G HN 0.479 nan 8.290 nan 0.000 0.491 113 Y N 0.992 120.770 120.300 -0.869 0.000 2.470 113 Y HA 0.671 5.222 4.550 0.001 0.000 0.341 113 Y C -2.018 173.926 175.900 0.074 0.000 1.021 113 Y CA -2.134 55.736 58.100 -0.384 0.000 1.025 113 Y CB 2.205 40.525 38.460 -0.234 0.000 1.266 113 Y HN 0.548 nan 8.280 nan 0.000 0.448 114 F N 6.381 126.013 119.950 -0.530 0.000 2.557 114 F HA 0.642 5.170 4.527 0.001 0.000 0.316 114 F C -1.558 173.879 175.800 -0.605 0.000 1.141 114 F CA -0.902 56.874 58.000 -0.373 0.000 0.922 114 F CB 0.999 40.072 39.000 0.122 0.000 1.194 114 F HN 0.791 nan 8.300 nan 0.000 0.443 115 c N 4.237 122.148 118.600 -1.148 0.000 2.493 115 c HA 0.872 5.443 4.570 0.001 0.000 0.326 115 c C -0.829 172.828 174.090 -0.722 0.000 1.200 115 c CA -0.186 55.718 56.329 -0.707 0.000 1.739 115 c CB 1.165 43.434 42.510 -0.402 0.000 2.300 115 c HN 0.866 nan 8.230 nan 0.000 0.500 116 S N 3.505 119.071 115.700 -0.223 0.000 2.750 116 S HA 0.429 4.899 4.470 0.001 0.000 0.276 116 S C -1.213 173.517 174.600 0.217 0.000 1.165 116 S CA -0.395 57.763 58.200 -0.071 0.000 1.047 116 S CB 0.514 63.777 63.200 0.105 0.000 1.056 116 S HN 0.804 nan 8.310 nan 0.000 0.481 121 K N 1.474 121.746 120.400 -0.214 0.000 2.586 121 K HA -0.083 4.238 4.320 0.001 0.000 0.280 121 K C 1.166 177.621 176.600 -0.243 0.000 0.972 121 K CA 0.120 56.270 56.287 -0.229 0.000 1.040 121 K CB 0.697 32.988 32.500 -0.348 0.000 0.870 121 K HN 0.387 nan 8.250 nan 0.000 0.497 122 K N 2.026 122.362 120.400 -0.106 0.000 2.878 122 K HA 0.101 4.422 4.320 0.001 0.000 0.242 122 K C 0.402 177.065 176.600 0.105 0.000 0.985 122 K CA -0.041 56.261 56.287 0.026 0.000 1.168 122 K CB 0.003 32.538 32.500 0.059 0.000 0.993 122 K HN 0.596 nan 8.250 nan 0.000 0.476 123 G N 1.042 109.813 108.800 -0.048 0.000 2.600 123 G HA2 0.259 4.220 3.960 0.001 0.000 0.293 123 G HA3 0.259 4.220 3.960 0.001 0.000 0.293 123 G C -1.792 173.302 174.900 0.322 0.000 1.408 123 G CA -0.896 44.326 45.100 0.205 0.000 0.782 123 G HN 0.399 nan 8.290 nan 0.000 0.482 124 H N -1.418 117.892 119.070 0.401 0.000 2.679 124 H HA 0.753 5.310 4.556 0.001 0.000 0.367 124 H C -1.051 174.325 175.328 0.080 0.000 1.162 124 H CA -1.062 55.172 56.048 0.310 0.000 1.181 124 H CB 2.047 31.978 29.762 0.282 0.000 1.693 124 H HN 0.649 nan 8.280 nan 0.000 0.538 125 M N 2.350 121.911 119.600 -0.066 0.000 2.364 125 M HA 0.297 4.778 4.480 0.001 0.000 0.334 125 M C -1.623 174.748 176.300 0.120 0.000 1.107 125 M CA -0.549 54.609 55.300 -0.237 0.000 0.988 125 M CB 1.563 33.777 32.600 -0.643 0.000 1.673 125 M HN 0.572 nan 8.290 nan 0.000 0.441 126 D N 4.947 125.486 120.400 0.231 0.000 2.248 126 D HA 0.568 5.209 4.640 0.001 0.000 0.246 126 D C -1.147 175.416 176.300 0.438 0.000 1.027 126 D CA -0.077 54.135 54.000 0.353 0.000 0.853 126 D CB 2.057 43.179 40.800 0.537 0.000 1.243 126 D HN 0.603 nan 8.370 nan 0.000 0.462 127 L N 1.415 122.868 121.223 0.384 0.000 2.362 127 L HA 0.580 4.920 4.340 0.001 0.000 0.275 127 L C -0.703 176.317 176.870 0.250 0.000 0.998 127 L CA -0.975 54.127 54.840 0.436 0.000 0.820 127 L CB 2.162 44.573 42.059 0.587 0.000 1.270 127 L HN -0.036 nan 8.230 nan 0.000 0.415 128 V N 1.900 121.719 119.914 -0.159 0.000 2.656 128 V HA 0.563 4.684 4.120 0.001 0.000 0.307 128 V C -1.169 174.765 176.094 -0.267 0.000 1.051 128 V CA -0.496 61.550 62.300 -0.424 0.000 0.893 128 V CB 1.903 33.147 31.823 -0.966 0.000 0.999 128 V HN 0.851 nan 8.190 nan 0.000 0.426 129 W N 3.473 124.489 121.300 -0.474 0.000 3.083 129 W HA 0.887 5.548 4.660 0.001 0.000 0.333 129 W C -2.003 174.372 176.519 -0.240 0.000 1.217 129 W CA -1.197 55.882 57.345 -0.444 0.000 1.170 129 W CB 1.444 30.459 29.460 -0.741 0.000 1.437 129 W HN 0.312 nan 8.180 nan 0.000 0.557 130 V N 3.172 123.109 119.914 0.038 0.000 2.483 130 V HA 0.485 4.606 4.120 0.001 0.000 0.297 130 V C -0.251 176.012 176.094 0.281 0.000 1.027 130 V CA -0.895 61.457 62.300 0.086 0.000 0.855 130 V CB 0.955 32.813 31.823 0.058 0.000 0.995 130 V HN 0.620 nan 8.190 nan 0.000 0.424 131 L N 3.403 124.846 121.223 0.367 0.000 2.344 131 L HA 0.832 5.172 4.340 0.001 0.000 0.272 131 L C 0.220 177.492 176.870 0.670 0.000 1.035 131 L CA -0.083 55.084 54.840 0.545 0.000 0.807 131 L CB 2.030 44.449 42.059 0.600 0.000 1.237 131 L HN 0.750 nan 8.230 nan 0.000 0.442 132 S N 0.794 116.894 115.700 0.667 0.000 2.546 132 S HA 0.395 4.866 4.470 0.001 0.000 0.274 132 S C 0.430 175.077 174.600 0.079 0.000 1.121 132 S CA -0.744 57.716 58.200 0.433 0.000 0.887 132 S CB 1.912 65.294 63.200 0.304 0.000 1.094 132 S HN 0.682 nan 8.310 nan 0.000 0.474 133 R N 1.589 121.754 120.500 -0.559 0.000 2.120 133 R HA -0.017 4.324 4.340 0.001 0.000 0.234 133 R C 0.596 176.780 176.300 -0.194 0.000 1.123 133 R CA 1.637 57.260 56.100 -0.794 0.000 0.975 133 R CB -0.220 29.601 30.300 -0.799 0.000 0.866 133 R HN 0.740 nan 8.270 nan 0.000 0.446 134 S N -0.943 114.690 115.700 -0.112 0.000 2.489 134 S HA 0.107 4.578 4.470 0.001 0.000 0.291 134 S C 0.908 175.299 174.600 -0.349 0.000 1.151 134 S CA -0.789 57.314 58.200 -0.162 0.000 1.082 134 S CB 1.614 64.728 63.200 -0.143 0.000 1.019 134 S HN 0.279 nan 8.310 nan 0.000 0.492 135 M N 2.604 121.619 119.600 -0.975 0.000 2.192 135 M HA -0.061 4.420 4.480 0.001 0.000 0.259 135 M C -0.496 175.569 176.300 -0.391 0.000 1.071 135 M CA 1.645 56.129 55.300 -1.360 0.000 1.082 135 M CB -0.084 31.474 32.600 -1.737 0.000 1.373 135 M HN 0.585 nan 8.290 nan 0.000 0.408 136 V N 1.109 120.887 119.914 -0.227 0.000 2.735 136 V HA 0.335 4.455 4.120 0.001 0.000 0.310 136 V C -0.297 175.787 176.094 -0.016 0.000 1.061 136 V CA -0.971 61.300 62.300 -0.048 0.000 0.913 136 V CB 2.010 33.799 31.823 -0.056 0.000 1.005 136 V HN 0.171 nan 8.190 nan 0.000 0.428 137 L N 4.486 125.736 121.223 0.045 0.000 2.418 137 L HA 0.374 4.715 4.340 0.001 0.000 0.274 137 L C 0.342 177.208 176.870 -0.006 0.000 1.135 137 L CA 0.299 55.162 54.840 0.039 0.000 0.870 137 L CB 0.795 42.895 42.059 0.068 0.000 1.154 137 L HN 0.833 nan 8.230 nan 0.000 0.462 138 T N 0.059 114.605 114.554 -0.013 0.000 2.841 138 T HA 0.669 5.019 4.350 0.001 0.000 0.283 138 T C 0.701 175.393 174.700 -0.013 0.000 1.000 138 T CA -0.125 61.960 62.100 -0.024 0.000 0.977 138 T CB 2.036 70.883 68.868 -0.034 0.000 0.979 138 T HN 0.867 nan 8.240 nan 0.000 0.446 139 G N 2.541 111.330 108.800 -0.018 0.000 2.646 139 G HA2 -0.425 3.536 3.960 0.001 0.000 0.324 139 G HA3 -0.425 3.536 3.960 0.001 0.000 0.324 139 G C 0.926 175.826 174.900 0.000 0.000 1.195 139 G CA 0.979 46.073 45.100 -0.011 0.000 0.976 139 G HN 0.981 nan 8.290 nan 0.000 0.546 140 E N 0.943 121.150 120.200 0.012 0.000 2.048 140 E HA -0.187 4.163 4.350 0.001 0.000 0.202 140 E C 2.969 179.599 176.600 0.050 0.000 1.021 140 E CA 2.486 58.905 56.400 0.032 0.000 0.825 140 E CB -0.481 29.241 29.700 0.037 0.000 0.756 140 E HN 0.881 nan 8.360 nan 0.000 0.454 141 A N 1.315 124.173 122.820 0.064 0.000 1.898 141 A HA -0.200 4.121 4.320 0.001 0.000 0.216 141 A C 2.135 179.693 177.584 -0.044 0.000 1.181 141 A CA 1.774 53.868 52.037 0.095 0.000 0.620 141 A CB -0.516 18.579 19.000 0.159 0.000 0.819 141 A HN 0.260 nan 8.150 nan 0.000 0.442 142 K N -0.653 119.731 120.400 -0.027 0.000 2.103 142 K HA -0.148 4.173 4.320 0.001 0.000 0.207 142 K C 1.848 178.413 176.600 -0.058 0.000 1.048 142 K CA 1.872 58.127 56.287 -0.052 0.000 0.930 142 K CB -0.293 32.186 32.500 -0.036 0.000 0.716 142 K HN 0.476 nan 8.250 nan 0.000 0.444 143 T N 0.627 115.163 114.554 -0.031 0.000 2.777 143 T HA -0.060 4.290 4.350 0.001 0.000 0.266 143 T C 1.912 176.604 174.700 -0.013 0.000 1.040 143 T CA 1.135 63.226 62.100 -0.016 0.000 1.141 143 T CB -0.249 68.621 68.868 0.004 0.000 0.868 143 T HN 0.388 nan 8.240 nan 0.000 0.444 144 A N 1.196 124.009 122.820 -0.012 0.000 1.883 144 A HA -0.064 4.257 4.320 0.001 0.000 0.217 144 A C 2.592 180.125 177.584 -0.086 0.000 1.186 144 A CA 1.471 53.519 52.037 0.019 0.000 0.624 144 A CB -1.078 18.009 19.000 0.146 0.000 0.822 144 A HN 0.350 nan 8.150 nan 0.000 0.444 145 V N -0.026 119.717 119.914 -0.285 0.000 2.307 145 V HA -0.272 3.849 4.120 0.001 0.000 0.245 145 V C 2.363 178.433 176.094 -0.040 0.000 1.045 145 V CA 2.246 64.380 62.300 -0.275 0.000 1.024 145 V CB -0.984 30.655 31.823 -0.307 0.000 0.651 145 V HN 0.644 nan 8.190 nan 0.000 0.449 146 E N 0.545 120.726 120.200 -0.032 0.000 2.086 146 E HA -0.300 4.050 4.350 0.001 0.000 0.200 146 E C 1.991 178.601 176.600 0.017 0.000 1.012 146 E CA 2.102 58.506 56.400 0.005 0.000 0.812 146 E CB -0.315 29.379 29.700 -0.010 0.000 0.743 146 E HN 0.723 nan 8.360 nan 0.000 0.453 147 N N -0.684 118.031 118.700 0.025 0.000 2.270 147 N HA -0.142 4.599 4.740 0.001 0.000 0.181 147 N C 1.661 177.176 175.510 0.008 0.000 1.016 147 N CA 0.594 53.656 53.050 0.020 0.000 0.870 147 N CB -0.137 38.371 38.487 0.035 0.000 0.979 147 N HN 0.187 nan 8.380 nan 0.000 0.431 148 Y N 1.655 121.952 120.300 -0.005 0.000 2.274 148 Y HA -0.064 4.487 4.550 0.001 0.000 0.290 148 Y C 1.627 177.519 175.900 -0.014 0.000 1.145 148 Y CA 1.118 59.219 58.100 0.003 0.000 1.203 148 Y CB -0.181 38.295 38.460 0.026 0.000 0.984 148 Y HN 0.009 nan 8.280 nan 0.000 0.533 149 L N -0.139 121.002 121.223 -0.136 0.000 2.191 149 L HA -0.224 4.117 4.340 0.001 0.000 0.212 149 L C 2.218 178.949 176.870 -0.232 0.000 1.103 149 L CA 1.219 55.968 54.840 -0.151 0.000 0.769 149 L CB -0.469 41.615 42.059 0.042 0.000 0.908 149 L HN 0.317 nan 8.230 nan 0.000 0.438 150 I N -0.573 119.875 120.570 -0.203 0.000 2.286 150 I HA -0.098 4.073 4.170 0.001 0.000 0.245 150 I C 2.200 178.212 176.117 -0.174 0.000 1.104 150 I CA 1.290 62.504 61.300 -0.142 0.000 1.397 150 I CB -0.672 37.274 38.000 -0.090 0.000 1.072 150 I HN 0.221 nan 8.210 nan 0.000 0.417 151 G N 0.142 108.790 108.800 -0.253 0.000 3.233 151 G HA2 -0.003 3.958 3.960 0.001 0.000 0.227 151 G HA3 -0.003 3.958 3.960 0.001 0.000 0.227 151 G C 0.508 175.246 174.900 -0.270 0.000 1.175 151 G CA -0.123 44.849 45.100 -0.213 0.000 0.781 151 G HN 0.199 nan 8.290 nan 0.000 0.542 152 S N 1.076 116.554 115.700 -0.369 0.000 2.510 152 S HA 0.325 4.795 4.470 0.001 0.000 0.279 152 S C -0.975 173.521 174.600 -0.173 0.000 1.284 152 S CA -1.030 56.964 58.200 -0.343 0.000 1.059 152 S CB 1.345 64.334 63.200 -0.351 0.000 0.901 152 S HN 0.071 nan 8.310 nan 0.000 0.491 153 P HA 0.120 nan 4.420 nan 0.000 0.245 153 P C 0.383 177.620 177.300 -0.104 0.000 1.212 153 P CA 0.295 63.340 63.100 -0.092 0.000 0.774 153 P CB 0.257 31.914 31.700 -0.071 0.000 0.999 154 V N -3.561 116.261 119.914 -0.154 0.000 3.213 154 V HA 0.068 4.189 4.120 0.001 0.000 0.260 154 V C 0.491 176.514 176.094 -0.118 0.000 1.663 154 V CA -0.033 62.156 62.300 -0.186 0.000 1.026 154 V CB 0.831 32.353 31.823 -0.501 0.000 0.874 154 V HN -0.281 nan 8.190 nan 0.000 0.410 155 V N 2.719 122.575 119.914 -0.096 0.000 2.432 155 V HA 0.373 4.493 4.120 0.001 0.000 0.271 155 V C -0.425 175.724 176.094 0.091 0.000 1.046 155 V CA -0.069 62.254 62.300 0.038 0.000 0.945 155 V CB 1.392 33.241 31.823 0.042 0.000 0.992 155 V HN 0.376 nan 8.190 nan 0.000 0.471 156 D N 3.679 124.205 120.400 0.211 0.000 2.396 156 D HA 0.139 4.780 4.640 0.001 0.000 0.225 156 D C 1.310 177.704 176.300 0.156 0.000 1.121 156 D CA 0.133 54.204 54.000 0.119 0.000 0.853 156 D CB 1.686 42.515 40.800 0.048 0.000 1.043 156 D HN 0.568 nan 8.370 nan 0.000 0.500 157 S N 3.469 119.233 115.700 0.107 0.000 2.419 157 S HA -0.248 4.223 4.470 0.001 0.000 0.233 157 S C 1.447 176.129 174.600 0.136 0.000 1.016 157 S CA 0.965 59.243 58.200 0.131 0.000 0.974 157 S CB -0.070 63.189 63.200 0.097 0.000 0.786 157 S HN 0.437 nan 8.310 nan 0.000 0.492 158 Q N 1.213 121.066 119.800 0.090 0.000 2.224 158 Q HA 0.142 4.483 4.340 0.001 0.000 0.203 158 Q C 2.111 178.149 176.000 0.063 0.000 0.970 158 Q CA 1.249 57.096 55.803 0.073 0.000 0.865 158 Q CB -0.276 28.486 28.738 0.040 0.000 0.922 158 Q HN 0.685 nan 8.270 nan 0.000 0.445 159 K N -0.009 120.413 120.400 0.037 0.000 2.296 159 K HA 0.027 4.348 4.320 0.001 0.000 0.200 159 K C -0.144 176.501 176.600 0.075 0.000 1.048 159 K CA 0.008 56.265 56.287 -0.050 0.000 0.966 159 K CB 0.137 32.438 32.500 -0.333 0.000 0.754 159 K HN 0.139 nan 8.250 nan 0.000 0.466 160 L N 1.919 123.261 121.223 0.197 0.000 2.485 160 L HA 0.032 4.372 4.340 0.001 0.000 0.275 160 L C -0.315 176.586 176.870 0.050 0.000 1.207 160 L CA -0.410 54.511 54.840 0.135 0.000 0.855 160 L CB 1.115 43.162 42.059 -0.020 0.000 1.114 160 L HN -0.158 nan 8.230 nan 0.000 0.485 161 V N 3.564 123.474 119.914 -0.006 0.000 2.370 161 V HA 0.248 4.369 4.120 0.001 0.000 0.283 161 V C -0.416 175.615 176.094 -0.105 0.000 1.023 161 V CA -0.585 61.723 62.300 0.013 0.000 0.857 161 V CB 0.943 32.789 31.823 0.038 0.000 0.985 161 V HN 0.347 nan 8.190 nan 0.000 0.443 162 Y N 2.173 122.493 120.300 0.034 0.000 2.304 162 Y HA 0.359 4.910 4.550 0.001 0.000 0.328 162 Y C 1.216 177.093 175.900 -0.038 0.000 1.123 162 Y CA 0.016 58.127 58.100 0.018 0.000 1.218 162 Y CB 1.152 39.624 38.460 0.019 0.000 1.207 162 Y HN 0.636 nan 8.280 nan 0.000 0.495 163 S N 1.449 117.160 115.700 0.018 0.000 2.603 163 S HA 0.173 4.644 4.470 0.001 0.000 0.268 163 S C -0.670 173.795 174.600 -0.224 0.000 1.317 163 S CA -0.740 57.322 58.200 -0.231 0.000 1.012 163 S CB 0.725 63.551 63.200 -0.623 0.000 0.926 163 S HN 0.613 nan 8.310 nan 0.000 0.539 164 D N -0.022 120.199 120.400 -0.298 0.000 2.420 164 D HA 0.294 4.935 4.640 0.001 0.000 0.255 164 D C -0.812 175.388 176.300 -0.167 0.000 1.185 164 D CA -0.658 53.255 54.000 -0.145 0.000 0.904 164 D CB -0.061 40.703 40.800 -0.059 0.000 1.102 164 D HN 0.298 nan 8.370 nan 0.000 0.534 165 F N 1.845 121.832 119.950 0.061 0.000 2.725 165 F HA 0.151 4.678 4.527 0.001 0.000 0.303 165 F C 2.079 177.917 175.800 0.062 0.000 1.167 165 F CA -0.069 57.986 58.000 0.093 0.000 1.403 165 F CB 0.071 39.103 39.000 0.055 0.000 1.077 165 F HN 0.256 nan 8.300 nan 0.000 0.537 166 S N -0.608 115.176 115.700 0.140 0.000 2.331 166 S HA -0.132 4.339 4.470 0.001 0.000 0.208 166 S C 1.119 175.770 174.600 0.085 0.000 1.032 166 S CA 0.223 58.478 58.200 0.091 0.000 0.991 166 S CB -0.231 62.998 63.200 0.049 0.000 0.980 166 S HN 0.472 nan 8.310 nan 0.000 0.433 171 K N 0.000 120.463 120.400 0.104 0.000 2.780 171 K HA 0.000 4.321 4.320 0.001 0.000 0.191 171 K CA 0.000 56.337 56.287 0.084 0.000 0.838 171 K CB 0.000 32.557 32.500 0.096 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543