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 2zs0_1_D DATA FIRST_RESID 1 DATA SEQUENCE ECcSRGDAEV VISEWDQVFN AAMAGSSESA VGVAIFDAFF ASSGVSPSMF DATA SEQUENCE PGGGDSNNPE FLAQVSRVVS GADIAINSLT NRATCDSLLS HLNAQHRAIS DATA SEQUENCE GVTGAAVTHL SQAISSVVAQ VLPSAHIDAW EYcMAYIAAG IGAGL 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 0.000 176.495 176.600 -0.176 0.000 1.382 1 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 1 E CB 0.000 29.629 29.700 -0.118 0.000 0.812 2 C N 0.819 120.008 119.300 -0.184 0.000 2.415 2 C HA 0.394 4.855 4.460 0.001 0.000 0.369 2 C C 0.946 175.850 174.990 -0.143 0.000 1.279 2 C CA 0.407 59.297 59.018 -0.214 0.000 1.886 2 C CB -0.935 26.709 27.740 -0.160 0.000 2.468 2 C HN 0.772 nan 8.230 nan 0.000 0.553 3 c N 4.975 123.532 118.600 -0.072 0.000 3.442 3 c HA -0.101 4.470 4.570 0.001 0.000 0.288 3 c C 1.084 175.083 174.090 -0.153 0.000 1.238 3 c CA 0.722 57.007 56.329 -0.073 0.000 2.320 3 c CB -2.667 39.785 42.510 -0.097 0.000 1.459 3 c HN 1.184 nan 8.230 nan 0.000 0.544 4 S N 2.513 118.143 115.700 -0.116 0.000 2.606 4 S HA 0.274 4.745 4.470 0.001 0.000 0.257 4 S C 1.219 175.746 174.600 -0.121 0.000 1.327 4 S CA 0.348 58.476 58.200 -0.119 0.000 0.984 4 S CB 0.608 63.754 63.200 -0.090 0.000 0.941 4 S HN 0.947 nan 8.310 nan 0.000 0.576 5 R N 0.504 120.939 120.500 -0.107 0.000 2.096 5 R HA -0.102 4.238 4.340 0.001 0.000 0.240 5 R C 2.319 178.565 176.300 -0.091 0.000 1.139 5 R CA 1.867 57.910 56.100 -0.096 0.000 0.952 5 R CB -1.387 28.867 30.300 -0.076 0.000 0.854 5 R HN 0.866 nan 8.270 nan 0.000 0.436 6 G N 0.435 109.187 108.800 -0.081 0.000 2.418 6 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 6 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 6 G C 0.900 175.731 174.900 -0.116 0.000 1.158 6 G CA 1.020 46.072 45.100 -0.080 0.000 0.771 6 G HN 0.355 nan 8.290 nan 0.000 0.545 7 D N 1.135 121.461 120.400 -0.124 0.000 2.097 7 D HA -0.064 4.577 4.640 0.001 0.000 0.195 7 D C 2.853 179.029 176.300 -0.206 0.000 0.989 7 D CA 1.296 55.195 54.000 -0.168 0.000 0.827 7 D CB -0.543 40.209 40.800 -0.080 0.000 0.966 7 D HN 0.298 nan 8.370 nan 0.000 0.456 8 A N 1.194 123.910 122.820 -0.172 0.000 1.908 8 A HA -0.236 4.085 4.320 0.001 0.000 0.218 8 A C 2.088 179.573 177.584 -0.166 0.000 1.181 8 A CA 1.685 53.612 52.037 -0.184 0.000 0.627 8 A CB -0.616 18.295 19.000 -0.148 0.000 0.818 8 A HN 0.233 nan 8.150 nan 0.000 0.445 9 E N -0.467 119.660 120.200 -0.122 0.000 2.077 9 E HA -0.130 4.221 4.350 0.001 0.000 0.193 9 E C 1.993 178.546 176.600 -0.080 0.000 0.989 9 E CA 1.286 57.637 56.400 -0.082 0.000 0.800 9 E CB -0.298 29.368 29.700 -0.058 0.000 0.746 9 E HN 0.412 nan 8.360 nan 0.000 0.452 10 V N 0.867 120.709 119.914 -0.119 0.000 2.295 10 V HA -0.238 3.883 4.120 0.001 0.000 0.246 10 V C 2.345 178.376 176.094 -0.105 0.000 1.049 10 V CA 1.362 63.604 62.300 -0.096 0.000 1.024 10 V CB -0.367 31.349 31.823 -0.179 0.000 0.648 10 V HN 0.136 nan 8.190 nan 0.000 0.447 11 V N -0.134 119.592 119.914 -0.313 0.000 2.287 11 V HA -0.281 3.840 4.120 0.001 0.000 0.248 11 V C 2.187 178.145 176.094 -0.227 0.000 1.053 11 V CA 2.327 64.258 62.300 -0.614 0.000 1.027 11 V CB -0.500 30.734 31.823 -0.981 0.000 0.646 11 V HN 0.445 nan 8.190 nan 0.000 0.447 12 I N -0.202 120.289 120.570 -0.130 0.000 2.226 12 I HA -0.249 3.922 4.170 0.001 0.000 0.245 12 I C 2.714 178.928 176.117 0.161 0.000 1.100 12 I CA 1.839 63.157 61.300 0.030 0.000 1.374 12 I CB -0.440 37.555 38.000 -0.008 0.000 1.057 12 I HN 0.312 nan 8.210 nan 0.000 0.413 13 S N 0.319 116.084 115.700 0.108 0.000 2.368 13 S HA -0.212 4.259 4.470 0.001 0.000 0.225 13 S C 1.904 176.628 174.600 0.207 0.000 1.030 13 S CA 1.586 59.866 58.200 0.134 0.000 0.999 13 S CB -0.201 63.051 63.200 0.087 0.000 0.844 13 S HN 0.439 nan 8.310 nan 0.000 0.459 14 E N -0.435 119.940 120.200 0.291 0.000 2.152 14 E HA -0.099 4.252 4.350 0.001 0.000 0.192 14 E C 1.806 178.688 176.600 0.471 0.000 0.983 14 E CA 0.699 57.332 56.400 0.389 0.000 0.818 14 E CB -0.277 29.771 29.700 0.581 0.000 0.758 14 E HN 0.733 nan 8.360 nan 0.000 0.467 15 W N 2.229 123.771 121.300 0.402 0.000 2.388 15 W HA -0.153 4.507 4.660 0.000 0.000 0.294 15 W C 0.842 177.537 176.519 0.294 0.000 1.212 15 W CA 1.082 58.672 57.345 0.408 0.000 1.271 15 W CB 0.104 29.833 29.460 0.448 0.000 1.126 15 W HN 0.029 nan 8.180 nan 0.000 0.535 16 D N 0.246 120.869 120.400 0.372 0.000 2.178 16 D HA -0.185 4.456 4.640 0.001 0.000 0.202 16 D C 2.117 178.474 176.300 0.095 0.000 0.974 16 D CA 1.435 55.564 54.000 0.214 0.000 0.841 16 D CB -0.428 40.482 40.800 0.184 0.000 0.953 16 D HN 0.378 nan 8.370 nan 0.000 0.478 17 Q N -0.024 119.825 119.800 0.082 0.000 2.119 17 Q HA -0.067 4.273 4.340 0.001 0.000 0.201 17 Q C 2.333 178.274 176.000 -0.098 0.000 0.972 17 Q CA 0.672 56.481 55.803 0.011 0.000 0.847 17 Q CB 0.169 28.928 28.738 0.035 0.000 0.903 17 Q HN 0.128 nan 8.270 nan 0.000 0.433 18 V N -0.047 119.744 119.914 -0.205 0.000 2.307 18 V HA -0.182 3.939 4.120 0.001 0.000 0.245 18 V C 0.735 176.425 176.094 -0.672 0.000 1.045 18 V CA 1.387 63.382 62.300 -0.509 0.000 1.024 18 V CB -0.200 31.165 31.823 -0.764 0.000 0.651 18 V HN 0.236 nan 8.190 nan 0.000 0.449 19 F N 1.802 121.584 119.950 -0.280 0.000 2.753 19 F HA 0.327 4.854 4.527 0.001 0.000 0.314 19 F C 0.800 176.527 175.800 -0.122 0.000 1.215 19 F CA -1.461 56.390 58.000 -0.248 0.000 1.243 19 F CB -0.899 37.868 39.000 -0.388 0.000 1.400 19 F HN 0.297 nan 8.300 nan 0.000 0.548 20 N N 0.509 119.217 118.700 0.013 0.000 2.374 20 N HA 0.253 4.993 4.740 0.001 0.000 0.284 20 N C 1.400 176.929 175.510 0.032 0.000 1.280 20 N CA 0.110 53.175 53.050 0.024 0.000 0.963 20 N CB 0.055 38.539 38.487 -0.005 0.000 1.141 20 N HN 0.119 nan 8.380 nan 0.000 0.565 21 A N -0.762 122.072 122.820 0.024 0.000 1.972 21 A HA 0.022 4.343 4.320 0.001 0.000 0.219 21 A C 2.162 179.756 177.584 0.016 0.000 1.169 21 A CA 2.216 54.267 52.037 0.022 0.000 0.635 21 A CB -1.436 17.574 19.000 0.017 0.000 0.810 21 A HN 0.859 nan 8.150 nan 0.000 0.446 22 A N -1.302 121.521 122.820 0.006 0.000 1.929 22 A HA 0.015 4.336 4.320 0.001 0.000 0.216 22 A C 2.064 179.649 177.584 0.001 0.000 1.176 22 A CA 1.795 53.831 52.037 -0.001 0.000 0.628 22 A CB -0.285 18.707 19.000 -0.012 0.000 0.816 22 A HN 0.423 nan 8.150 nan 0.000 0.444 23 M N -0.623 118.978 119.600 0.001 0.000 2.534 23 M HA 0.298 4.778 4.480 0.001 0.000 0.263 23 M C 1.213 177.566 176.300 0.089 0.000 1.152 23 M CA 0.162 55.466 55.300 0.006 0.000 1.145 23 M CB -1.398 31.156 32.600 -0.077 0.000 1.333 23 M HN 0.304 nan 8.290 nan 0.000 0.477 24 A N 0.557 123.445 122.820 0.113 0.000 2.520 24 A HA 0.441 4.762 4.320 0.001 0.000 0.245 24 A C 1.449 179.069 177.584 0.060 0.000 1.072 24 A CA 0.924 53.040 52.037 0.132 0.000 0.761 24 A CB -0.528 18.523 19.000 0.085 0.000 1.004 24 A HN 0.874 nan 8.150 nan 0.000 0.499 25 G N 1.212 110.031 108.800 0.032 0.000 2.199 25 G HA2 -0.245 3.716 3.960 0.001 0.000 0.254 25 G HA3 -0.245 3.716 3.960 0.001 0.000 0.254 25 G C 0.892 175.804 174.900 0.020 0.000 0.982 25 G CA 0.870 45.975 45.100 0.009 0.000 0.632 25 G HN 1.274 nan 8.290 nan 0.000 0.529 26 S N -0.767 114.958 115.700 0.041 0.000 2.631 26 S HA 0.234 4.705 4.470 0.001 0.000 0.246 26 S C 1.930 176.557 174.600 0.046 0.000 1.068 26 S CA 1.092 59.311 58.200 0.033 0.000 0.995 26 S CB 0.434 63.648 63.200 0.022 0.000 0.944 26 S HN 1.216 nan 8.310 nan 0.000 0.529 27 S N 0.901 116.654 115.700 0.088 0.000 2.523 27 S HA 0.225 4.695 4.470 0.001 0.000 0.217 27 S C 1.077 175.778 174.600 0.168 0.000 0.996 27 S CA -0.037 58.218 58.200 0.092 0.000 0.921 27 S CB -0.006 63.214 63.200 0.033 0.000 0.829 27 S HN 0.152 nan 8.310 nan 0.000 0.495 28 E N 2.869 123.177 120.200 0.179 0.000 2.085 28 E HA -0.139 4.212 4.350 0.001 0.000 0.194 28 E C 2.309 178.963 176.600 0.091 0.000 0.994 28 E CA 1.736 58.217 56.400 0.135 0.000 0.801 28 E CB -0.405 29.276 29.700 -0.032 0.000 0.743 28 E HN 0.773 nan 8.360 nan 0.000 0.453 29 S N 0.337 116.067 115.700 0.051 0.000 2.368 29 S HA -0.079 4.392 4.470 0.001 0.000 0.224 29 S C 2.240 176.870 174.600 0.050 0.000 1.029 29 S CA 0.929 59.147 58.200 0.030 0.000 0.988 29 S CB -0.394 62.814 63.200 0.013 0.000 0.838 29 S HN 0.279 nan 8.310 nan 0.000 0.462 30 A N 1.527 124.379 122.820 0.052 0.000 1.898 30 A HA 0.093 4.414 4.320 0.001 0.000 0.216 30 A C 2.436 180.052 177.584 0.054 0.000 1.181 30 A CA 1.597 53.662 52.037 0.046 0.000 0.620 30 A CB -1.136 17.878 19.000 0.023 0.000 0.819 30 A HN 0.451 nan 8.150 nan 0.000 0.442 31 V N -0.072 119.880 119.914 0.063 0.000 2.295 31 V HA -0.177 3.944 4.120 0.001 0.000 0.246 31 V C 2.827 178.983 176.094 0.103 0.000 1.049 31 V CA 2.016 64.354 62.300 0.063 0.000 1.024 31 V CB -1.452 30.436 31.823 0.109 0.000 0.648 31 V HN 0.605 nan 8.190 nan 0.000 0.447 32 G N -0.366 108.511 108.800 0.129 0.000 2.418 32 G HA2 -0.199 3.762 3.960 0.001 0.000 0.217 32 G HA3 -0.199 3.762 3.960 0.001 0.000 0.217 32 G C 1.683 176.713 174.900 0.217 0.000 1.158 32 G CA 1.169 46.361 45.100 0.154 0.000 0.771 32 G HN 0.370 nan 8.290 nan 0.000 0.545 33 V N 1.508 121.523 119.914 0.168 0.000 2.407 33 V HA -0.135 3.986 4.120 0.001 0.000 0.248 33 V C 3.301 179.531 176.094 0.227 0.000 1.055 33 V CA 1.988 64.426 62.300 0.231 0.000 1.049 33 V CB -0.728 31.198 31.823 0.172 0.000 0.662 33 V HN 0.482 nan 8.190 nan 0.000 0.455 34 A N -0.171 122.733 122.820 0.139 0.000 1.898 34 A HA -0.154 4.167 4.320 0.001 0.000 0.216 34 A C 2.177 179.809 177.584 0.081 0.000 1.181 34 A CA 1.756 53.851 52.037 0.098 0.000 0.620 34 A CB -0.498 18.530 19.000 0.047 0.000 0.819 34 A HN 0.496 nan 8.150 nan 0.000 0.442 35 I N -1.857 118.746 120.570 0.055 0.000 2.163 35 I HA -0.267 3.904 4.170 0.001 0.000 0.243 35 I C 2.262 178.313 176.117 -0.110 0.000 1.085 35 I CA 1.489 62.763 61.300 -0.042 0.000 1.347 35 I CB -0.367 37.576 38.000 -0.094 0.000 1.044 35 I HN 0.310 nan 8.210 nan 0.000 0.408 36 F N 1.061 120.987 119.950 -0.040 0.000 2.171 36 F HA -0.234 4.294 4.527 0.001 0.000 0.300 36 F C 2.267 178.019 175.800 -0.080 0.000 1.090 36 F CA 1.505 59.410 58.000 -0.158 0.000 1.293 36 F CB -0.444 38.521 39.000 -0.058 0.000 1.013 36 F HN 0.110 nan 8.300 nan 0.000 0.486 37 D N -0.088 120.471 120.400 0.265 0.000 2.117 37 D HA -0.149 4.492 4.640 0.001 0.000 0.197 37 D C 2.356 178.755 176.300 0.165 0.000 0.987 37 D CA 1.448 55.611 54.000 0.272 0.000 0.829 37 D CB -0.555 40.364 40.800 0.200 0.000 0.961 37 D HN 0.246 nan 8.370 nan 0.000 0.460 38 A N 0.375 123.251 122.820 0.094 0.000 1.930 38 A HA -0.146 4.175 4.320 0.001 0.000 0.217 38 A C 2.074 179.686 177.584 0.046 0.000 1.175 38 A CA 0.919 52.990 52.037 0.057 0.000 0.627 38 A CB -0.896 18.126 19.000 0.036 0.000 0.815 38 A HN 0.277 nan 8.150 nan 0.000 0.443 39 F N -0.152 119.708 119.950 -0.148 0.000 2.134 39 F HA -0.113 4.415 4.527 0.001 0.000 0.299 39 F C 1.749 177.482 175.800 -0.112 0.000 1.097 39 F CA 1.397 59.273 58.000 -0.206 0.000 1.264 39 F CB -0.425 38.310 39.000 -0.443 0.000 1.001 39 F HN 0.179 nan 8.300 nan 0.000 0.479 40 F N 0.910 120.761 119.950 -0.166 0.000 2.171 40 F HA -0.038 4.490 4.527 0.002 0.000 0.300 40 F C 2.642 178.295 175.800 -0.246 0.000 1.090 40 F CA 1.015 58.849 58.000 -0.276 0.000 1.293 40 F CB -1.610 37.371 39.000 -0.031 0.000 1.013 40 F HN 0.111 nan 8.300 nan 0.000 0.486 41 A N -0.290 122.549 122.820 0.033 0.000 1.898 41 A HA -0.155 4.166 4.320 0.001 0.000 0.216 41 A C 2.348 179.860 177.584 -0.121 0.000 1.181 41 A CA 2.004 54.027 52.037 -0.024 0.000 0.620 41 A CB -1.067 17.938 19.000 0.009 0.000 0.819 41 A HN 0.391 nan 8.150 nan 0.000 0.442 42 S N -0.369 115.215 115.700 -0.194 0.000 2.446 42 S HA -0.060 4.411 4.470 0.001 0.000 0.225 42 S C 1.893 176.071 174.600 -0.704 0.000 1.016 42 S CA 1.302 59.310 58.200 -0.320 0.000 0.943 42 S CB -0.414 62.670 63.200 -0.194 0.000 0.786 42 S HN 0.826 nan 8.310 nan 0.000 0.508 43 S N 0.177 115.464 115.700 -0.688 0.000 2.492 43 S HA 0.450 4.921 4.470 0.001 0.000 0.218 43 S C 1.788 176.195 174.600 -0.323 0.000 1.016 43 S CA 0.610 58.399 58.200 -0.685 0.000 0.916 43 S CB -0.609 62.168 63.200 -0.705 0.000 0.791 43 S HN 1.429 nan 8.310 nan 0.000 0.513 44 G N 1.042 109.694 108.800 -0.246 0.000 2.175 44 G HA2 -0.257 3.704 3.960 0.001 0.000 0.265 44 G HA3 -0.257 3.704 3.960 0.001 0.000 0.265 44 G C 0.146 175.022 174.900 -0.040 0.000 0.979 44 G CA 0.298 45.334 45.100 -0.107 0.000 0.663 44 G HN 0.717 nan 8.290 nan 0.000 0.533 45 V N 1.007 120.897 119.914 -0.040 0.000 2.655 45 V HA 0.422 4.543 4.120 0.001 0.000 0.300 45 V C 1.355 177.579 176.094 0.216 0.000 1.044 45 V CA 0.662 63.046 62.300 0.139 0.000 1.095 45 V CB 1.611 33.598 31.823 0.274 0.000 0.952 45 V HN 0.579 nan 8.190 nan 0.000 0.485 46 S N 6.117 121.917 115.700 0.165 0.000 2.516 46 S HA 0.173 4.644 4.470 0.001 0.000 0.282 46 S C -1.274 173.409 174.600 0.139 0.000 1.286 46 S CA -1.010 57.230 58.200 0.066 0.000 1.066 46 S CB 0.865 64.088 63.200 0.038 0.000 0.884 46 S HN 0.618 nan 8.310 nan 0.000 0.491 47 P HA -0.119 nan 4.420 nan 0.000 0.218 47 P C 1.517 178.846 177.300 0.048 0.000 1.146 47 P CA 1.154 64.083 63.100 -0.286 0.000 0.813 47 P CB -0.051 31.170 31.700 -0.799 0.000 0.778 48 S N -0.253 115.442 115.700 -0.007 0.000 2.469 48 S HA -0.184 4.287 4.470 0.001 0.000 0.238 48 S C 1.719 176.347 174.600 0.046 0.000 0.998 48 S CA 1.127 59.330 58.200 0.005 0.000 0.957 48 S CB -1.384 61.803 63.200 -0.021 0.000 0.764 48 S HN 0.298 nan 8.310 nan 0.000 0.514 49 M N -1.148 118.498 119.600 0.078 0.000 2.595 49 M HA 0.396 4.876 4.480 0.001 0.000 0.248 49 M C -0.501 175.681 176.300 -0.195 0.000 1.119 49 M CA 0.283 55.543 55.300 -0.066 0.000 1.079 49 M CB -0.385 32.142 32.600 -0.121 0.000 1.472 49 M HN 0.094 nan 8.290 nan 0.000 0.501 50 F N 1.650 121.678 119.950 0.129 0.000 2.432 50 F HA 0.586 5.113 4.527 0.001 0.000 0.329 50 F C -2.118 173.752 175.800 0.117 0.000 1.076 50 F CA -2.635 55.467 58.000 0.170 0.000 1.018 50 F CB 0.325 39.483 39.000 0.264 0.000 1.201 50 F HN -0.172 nan 8.300 nan 0.000 0.489 51 P HA 0.104 nan 4.420 nan 0.000 0.264 51 P C 0.469 177.926 177.300 0.261 0.000 1.183 51 P CA 0.913 64.151 63.100 0.231 0.000 0.763 51 P CB 0.375 32.198 31.700 0.205 0.000 0.807 52 G N 2.821 111.708 108.800 0.146 0.000 2.187 52 G HA2 -0.194 3.767 3.960 0.001 0.000 0.261 52 G HA3 -0.194 3.767 3.960 0.001 0.000 0.261 52 G C 0.913 175.815 174.900 0.002 0.000 1.000 52 G CA 0.630 45.793 45.100 0.104 0.000 0.718 52 G HN 1.057 nan 8.290 nan 0.000 0.519 53 G N -0.967 107.829 108.800 -0.006 0.000 2.233 53 G HA2 0.223 4.184 3.960 0.001 0.000 0.270 53 G HA3 0.223 4.184 3.960 0.001 0.000 0.270 53 G C 2.029 176.745 174.900 -0.306 0.000 1.011 53 G CA 0.933 45.979 45.100 -0.090 0.000 0.762 53 G HN 2.563 nan 8.290 nan 0.000 0.511 54 G N -0.919 107.480 108.800 -0.668 0.000 2.155 54 G HA2 -0.210 3.751 3.960 0.001 0.000 0.257 54 G HA3 -0.210 3.751 3.960 0.001 0.000 0.257 54 G C 0.158 174.397 174.900 -1.101 0.000 0.983 54 G CA 1.005 45.175 45.100 -1.551 0.000 0.676 54 G HN 1.485 nan 8.290 nan 0.000 0.528 55 D N 0.740 120.814 120.400 -0.543 0.000 2.339 55 D HA 0.473 5.114 4.640 0.001 0.000 0.241 55 D C 1.765 178.107 176.300 0.069 0.000 1.183 55 D CA 0.346 54.242 54.000 -0.173 0.000 0.859 55 D CB 0.743 41.492 40.800 -0.085 0.000 1.067 55 D HN 0.284 nan 8.370 nan 0.000 0.484 56 S N 3.249 119.040 115.700 0.151 0.000 2.547 56 S HA -0.114 4.357 4.470 0.001 0.000 0.235 56 S C 1.083 175.771 174.600 0.147 0.000 0.980 56 S CA 0.283 58.637 58.200 0.257 0.000 0.941 56 S CB -0.098 63.227 63.200 0.208 0.000 0.763 56 S HN 0.441 nan 8.310 nan 0.000 0.532 57 N N 1.969 120.726 118.700 0.094 0.000 2.336 57 N HA 0.133 4.874 4.740 0.001 0.000 0.189 57 N C -0.244 175.305 175.510 0.065 0.000 1.113 57 N CA 0.139 53.227 53.050 0.063 0.000 0.858 57 N CB -0.238 38.272 38.487 0.037 0.000 0.970 57 N HN 0.576 nan 8.380 nan 0.000 0.471 58 N N 1.650 120.407 118.700 0.094 0.000 2.426 58 N HA 0.188 4.929 4.740 0.001 0.000 0.275 58 N C -1.644 173.927 175.510 0.102 0.000 1.019 58 N CA -1.847 51.257 53.050 0.091 0.000 0.941 58 N CB 1.831 40.376 38.487 0.096 0.000 1.123 58 N HN -0.136 nan 8.380 nan 0.000 0.486 59 P HA -0.156 nan 4.420 nan 0.000 0.218 59 P C 0.420 177.752 177.300 0.053 0.000 1.149 59 P CA 1.189 64.318 63.100 0.048 0.000 0.817 59 P CB 0.456 32.176 31.700 0.033 0.000 0.785 60 E N -0.967 119.280 120.200 0.078 0.000 2.106 60 E HA -0.145 4.206 4.350 0.001 0.000 0.192 60 E C 1.881 178.558 176.600 0.128 0.000 0.984 60 E CA 0.861 57.314 56.400 0.088 0.000 0.806 60 E CB -0.657 29.100 29.700 0.095 0.000 0.750 60 E HN 0.253 nan 8.360 nan 0.000 0.458 61 F N 1.413 121.359 119.950 -0.007 0.000 2.206 61 F HA -0.048 4.480 4.527 0.002 0.000 0.298 61 F C 2.130 177.894 175.800 -0.060 0.000 1.090 61 F CA 0.732 58.706 58.000 -0.043 0.000 1.323 61 F CB -0.279 38.685 39.000 -0.059 0.000 1.028 61 F HN -0.102 nan 8.300 nan 0.000 0.492 62 L N -0.231 120.941 121.223 -0.085 0.000 2.079 62 L HA -0.225 4.116 4.340 0.001 0.000 0.210 62 L C 2.711 179.485 176.870 -0.161 0.000 1.081 62 L CA 1.240 55.985 54.840 -0.158 0.000 0.752 62 L CB -1.156 40.882 42.059 -0.035 0.000 0.896 62 L HN 0.216 nan 8.230 nan 0.000 0.433 63 A N -0.447 122.319 122.820 -0.091 0.000 1.930 63 A HA -0.251 4.069 4.320 0.001 0.000 0.217 63 A C 2.203 179.734 177.584 -0.088 0.000 1.175 63 A CA 1.616 53.616 52.037 -0.062 0.000 0.627 63 A CB -0.432 18.558 19.000 -0.016 0.000 0.815 63 A HN 0.411 nan 8.150 nan 0.000 0.443 64 Q N 0.131 119.851 119.800 -0.134 0.000 2.084 64 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 64 Q C 1.782 177.656 176.000 -0.209 0.000 0.978 64 Q CA 2.328 58.055 55.803 -0.127 0.000 0.844 64 Q CB -0.665 28.017 28.738 -0.093 0.000 0.898 64 Q HN 0.307 nan 8.270 nan 0.000 0.426 65 V N 0.206 119.850 119.914 -0.450 0.000 2.343 65 V HA -0.252 3.869 4.120 0.001 0.000 0.247 65 V C 2.396 178.443 176.094 -0.078 0.000 1.051 65 V CA 1.854 63.979 62.300 -0.292 0.000 1.036 65 V CB -0.987 30.585 31.823 -0.419 0.000 0.654 65 V HN 0.513 nan 8.190 nan 0.000 0.451 66 S N -0.478 115.169 115.700 -0.089 0.000 2.370 66 S HA -0.243 4.228 4.470 0.001 0.000 0.226 66 S C 2.189 176.784 174.600 -0.008 0.000 1.033 66 S CA 1.744 59.921 58.200 -0.038 0.000 1.011 66 S CB -0.239 62.937 63.200 -0.040 0.000 0.852 66 S HN 0.563 nan 8.310 nan 0.000 0.457 67 R N -0.017 120.482 120.500 -0.001 0.000 2.081 67 R HA -0.033 4.307 4.340 0.001 0.000 0.235 67 R C 2.291 178.628 176.300 0.060 0.000 1.131 67 R CA 1.594 57.713 56.100 0.031 0.000 0.960 67 R CB -0.639 29.684 30.300 0.040 0.000 0.856 67 R HN 0.351 nan 8.270 nan 0.000 0.436 68 V N 0.491 120.458 119.914 0.088 0.000 2.307 68 V HA -0.189 3.932 4.120 0.001 0.000 0.245 68 V C 2.360 178.507 176.094 0.088 0.000 1.045 68 V CA 1.477 63.845 62.300 0.114 0.000 1.024 68 V CB -0.297 31.647 31.823 0.202 0.000 0.651 68 V HN 0.109 nan 8.190 nan 0.000 0.449 69 V N -0.335 119.639 119.914 0.100 0.000 2.407 69 V HA -0.248 3.872 4.120 0.001 0.000 0.248 69 V C 2.663 178.830 176.094 0.122 0.000 1.055 69 V CA 2.341 64.730 62.300 0.149 0.000 1.049 69 V CB -0.578 31.309 31.823 0.107 0.000 0.662 69 V HN 0.610 nan 8.190 nan 0.000 0.455 70 S N 0.258 115.989 115.700 0.052 0.000 2.368 70 S HA -0.096 4.375 4.470 0.001 0.000 0.224 70 S C 2.098 176.716 174.600 0.029 0.000 1.029 70 S CA 1.586 59.806 58.200 0.032 0.000 0.988 70 S CB -0.521 62.685 63.200 0.010 0.000 0.838 70 S HN 0.624 nan 8.310 nan 0.000 0.462 71 G N 0.874 109.692 108.800 0.031 0.000 2.418 71 G HA2 -0.074 3.887 3.960 0.001 0.000 0.217 71 G HA3 -0.074 3.887 3.960 0.001 0.000 0.217 71 G C 1.688 176.567 174.900 -0.035 0.000 1.158 71 G CA 0.976 46.085 45.100 0.015 0.000 0.771 71 G HN 0.683 nan 8.290 nan 0.000 0.545 72 A N 0.783 123.576 122.820 -0.046 0.000 1.908 72 A HA -0.130 4.191 4.320 0.001 0.000 0.218 72 A C 2.112 179.512 177.584 -0.307 0.000 1.181 72 A CA 2.116 54.051 52.037 -0.170 0.000 0.627 72 A CB -0.635 18.277 19.000 -0.145 0.000 0.818 72 A HN 0.426 nan 8.150 nan 0.000 0.445 73 D N -0.069 120.259 120.400 -0.121 0.000 2.104 73 D HA -0.155 4.486 4.640 0.001 0.000 0.194 73 D C 1.911 178.155 176.300 -0.093 0.000 0.994 73 D CA 1.666 55.640 54.000 -0.045 0.000 0.830 73 D CB -0.097 40.847 40.800 0.241 0.000 0.959 73 D HN 0.497 nan 8.370 nan 0.000 0.452 74 I N 1.226 121.764 120.570 -0.054 0.000 2.179 74 I HA -0.246 3.924 4.170 0.001 0.000 0.242 74 I C 2.783 178.854 176.117 -0.077 0.000 1.088 74 I CA 1.176 62.448 61.300 -0.046 0.000 1.357 74 I CB -0.273 37.710 38.000 -0.028 0.000 1.051 74 I HN 0.001 nan 8.210 nan 0.000 0.409 75 A N 0.924 123.680 122.820 -0.108 0.000 1.873 75 A HA -0.158 4.163 4.320 0.001 0.000 0.215 75 A C 2.324 179.823 177.584 -0.142 0.000 1.186 75 A CA 1.470 53.440 52.037 -0.111 0.000 0.616 75 A CB -0.841 18.080 19.000 -0.131 0.000 0.823 75 A HN 0.352 nan 8.150 nan 0.000 0.442 76 I N 0.140 120.557 120.570 -0.254 0.000 2.163 76 I HA -0.274 3.897 4.170 0.001 0.000 0.243 76 I C 1.959 177.959 176.117 -0.196 0.000 1.085 76 I CA 1.284 62.394 61.300 -0.318 0.000 1.347 76 I CB -0.381 37.239 38.000 -0.634 0.000 1.044 76 I HN 0.349 nan 8.210 nan 0.000 0.408 77 N N -0.150 118.466 118.700 -0.141 0.000 2.520 77 N HA -0.110 4.631 4.740 0.001 0.000 0.185 77 N C 1.614 177.099 175.510 -0.041 0.000 1.068 77 N CA 0.857 53.876 53.050 -0.052 0.000 0.911 77 N CB 0.101 38.590 38.487 0.005 0.000 0.961 77 N HN 0.161 nan 8.380 nan 0.000 0.446 78 S N 0.157 115.828 115.700 -0.049 0.000 2.577 78 S HA 0.267 4.738 4.470 0.001 0.000 0.219 78 S C 1.700 176.288 174.600 -0.021 0.000 0.962 78 S CA -0.376 57.807 58.200 -0.028 0.000 0.921 78 S CB 0.066 63.255 63.200 -0.017 0.000 0.789 78 S HN 0.193 nan 8.310 nan 0.000 0.497 79 L N 1.470 122.668 121.223 -0.042 0.000 2.265 79 L HA -0.062 4.279 4.340 0.001 0.000 0.215 79 L C 2.576 179.400 176.870 -0.077 0.000 1.117 79 L CA 1.628 56.443 54.840 -0.042 0.000 0.782 79 L CB -0.646 41.360 42.059 -0.088 0.000 0.914 79 L HN 0.498 nan 8.230 nan 0.000 0.441 80 T N -4.697 109.816 114.554 -0.068 0.000 3.100 80 T HA 0.015 4.366 4.350 0.001 0.000 0.253 80 T C 0.580 175.246 174.700 -0.058 0.000 1.118 80 T CA -0.007 62.051 62.100 -0.071 0.000 1.058 80 T CB -0.444 68.390 68.868 -0.058 0.000 0.953 80 T HN 0.279 nan 8.240 nan 0.000 0.515 81 N N 1.135 119.809 118.700 -0.043 0.000 2.776 81 N HA 0.443 5.184 4.740 0.001 0.000 0.245 81 N C 0.580 176.077 175.510 -0.021 0.000 1.121 81 N CA -0.682 52.349 53.050 -0.031 0.000 0.852 81 N CB 1.259 39.734 38.487 -0.020 0.000 1.142 81 N HN -0.136 nan 8.380 nan 0.000 0.514 82 R N 1.606 122.081 120.500 -0.042 0.000 2.105 82 R HA -0.032 4.309 4.340 0.001 0.000 0.239 82 R C 1.792 178.107 176.300 0.026 0.000 1.135 82 R CA 1.410 57.491 56.100 -0.030 0.000 0.967 82 R CB -0.605 29.632 30.300 -0.106 0.000 0.861 82 R HN 0.636 nan 8.270 nan 0.000 0.442 83 A N -1.169 121.655 122.820 0.007 0.000 1.902 83 A HA -0.134 4.187 4.320 0.001 0.000 0.217 83 A C 2.160 179.758 177.584 0.023 0.000 1.181 83 A CA 2.058 54.105 52.037 0.016 0.000 0.623 83 A CB -0.830 18.172 19.000 0.003 0.000 0.818 83 A HN 0.393 nan 8.150 nan 0.000 0.443 84 T N -1.198 113.364 114.554 0.014 0.000 2.777 84 T HA -0.176 4.175 4.350 0.001 0.000 0.266 84 T C 1.958 176.672 174.700 0.022 0.000 1.040 84 T CA 1.367 63.473 62.100 0.010 0.000 1.141 84 T CB -0.762 68.105 68.868 -0.002 0.000 0.868 84 T HN 0.595 nan 8.240 nan 0.000 0.444 85 C N 1.805 121.132 119.300 0.046 0.000 2.429 85 C HA -0.126 4.335 4.460 0.001 0.000 0.277 85 C C 2.452 177.488 174.990 0.077 0.000 1.262 85 C CA 0.932 59.996 59.018 0.076 0.000 1.733 85 C CB -1.224 26.617 27.740 0.168 0.000 2.010 85 C HN 0.491 nan 8.230 nan 0.000 0.483 86 D N -0.094 120.375 120.400 0.115 0.000 2.123 86 D HA -0.118 4.522 4.640 0.001 0.000 0.196 86 D C 2.421 178.740 176.300 0.033 0.000 0.992 86 D CA 1.702 55.752 54.000 0.082 0.000 0.833 86 D CB -0.545 40.311 40.800 0.093 0.000 0.954 86 D HN 0.547 nan 8.370 nan 0.000 0.455 87 S N -0.380 115.338 115.700 0.032 0.000 2.355 87 S HA -0.073 4.398 4.470 0.001 0.000 0.222 87 S C 2.161 176.781 174.600 0.034 0.000 1.031 87 S CA 0.558 58.774 58.200 0.028 0.000 0.993 87 S CB -0.281 62.929 63.200 0.016 0.000 0.859 87 S HN 0.168 nan 8.310 nan 0.000 0.453 88 L N 1.093 122.325 121.223 0.015 0.000 2.012 88 L HA -0.141 4.200 4.340 0.001 0.000 0.210 88 L C 2.430 179.321 176.870 0.034 0.000 1.073 88 L CA 1.317 56.166 54.840 0.015 0.000 0.748 88 L CB -0.586 41.465 42.059 -0.013 0.000 0.891 88 L HN 0.355 nan 8.230 nan 0.000 0.431 89 L N -1.357 119.856 121.223 -0.017 0.000 2.093 89 L HA -0.189 4.151 4.340 0.001 0.000 0.208 89 L C 2.810 179.672 176.870 -0.014 0.000 1.085 89 L CA 1.151 55.956 54.840 -0.058 0.000 0.755 89 L CB -0.586 41.373 42.059 -0.167 0.000 0.904 89 L HN 0.235 nan 8.230 nan 0.000 0.435 90 S N -0.845 114.863 115.700 0.014 0.000 2.382 90 S HA -0.269 4.201 4.470 0.001 0.000 0.228 90 S C 2.026 176.662 174.600 0.060 0.000 1.027 90 S CA 1.482 59.699 58.200 0.028 0.000 0.991 90 S CB -0.230 62.990 63.200 0.034 0.000 0.823 90 S HN 0.570 nan 8.310 nan 0.000 0.469 91 H N 0.709 119.779 119.070 0.000 0.000 2.321 91 H HA 0.095 4.652 4.556 0.002 0.000 0.300 91 H C 1.951 177.299 175.328 0.034 0.000 1.087 91 H CA 2.026 58.081 56.048 0.011 0.000 1.319 91 H CB -0.362 29.404 29.762 0.006 0.000 1.379 91 H HN 0.338 nan 8.280 nan 0.000 0.501 92 L N 0.306 121.600 121.223 0.117 0.000 2.083 92 L HA -0.201 4.140 4.340 0.001 0.000 0.209 92 L C 2.598 179.561 176.870 0.154 0.000 1.083 92 L CA 1.512 56.430 54.840 0.130 0.000 0.752 92 L CB -0.552 41.566 42.059 0.099 0.000 0.899 92 L HN 0.522 nan 8.230 nan 0.000 0.433 93 N N 0.316 119.047 118.700 0.051 0.000 2.084 93 N HA -0.219 4.522 4.740 0.001 0.000 0.190 93 N C 1.896 177.426 175.510 0.034 0.000 1.030 93 N CA 1.439 54.510 53.050 0.035 0.000 0.849 93 N CB 0.098 38.581 38.487 -0.006 0.000 1.012 93 N HN 0.324 nan 8.380 nan 0.000 0.423 94 A N 1.007 123.811 122.820 -0.027 0.000 1.902 94 A HA -0.185 4.136 4.320 0.001 0.000 0.217 94 A C 2.147 179.676 177.584 -0.092 0.000 1.181 94 A CA 1.325 53.321 52.037 -0.068 0.000 0.623 94 A CB -0.678 18.252 19.000 -0.116 0.000 0.818 94 A HN 0.510 nan 8.150 nan 0.000 0.443 95 Q N -1.422 118.297 119.800 -0.136 0.000 2.124 95 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 95 Q C 1.851 177.731 176.000 -0.200 0.000 0.977 95 Q CA 1.872 57.567 55.803 -0.180 0.000 0.850 95 Q CB -0.253 28.359 28.738 -0.210 0.000 0.901 95 Q HN 0.884 nan 8.270 nan 0.000 0.429 96 H N -0.571 118.467 119.070 -0.053 0.000 2.512 96 H HA 0.109 4.666 4.556 0.001 0.000 0.279 96 H C 1.611 176.924 175.328 -0.026 0.000 0.999 96 H CA 0.565 56.596 56.048 -0.028 0.000 1.283 96 H CB 0.299 30.052 29.762 -0.014 0.000 1.421 96 H HN 0.068 nan 8.280 nan 0.000 0.554 97 R N 0.089 120.621 120.500 0.053 0.000 2.189 97 R HA 0.084 4.425 4.340 0.001 0.000 0.218 97 R C 1.842 178.138 176.300 -0.006 0.000 1.074 97 R CA 0.814 56.928 56.100 0.023 0.000 0.991 97 R CB 0.147 30.453 30.300 0.009 0.000 0.883 97 R HN 0.223 nan 8.270 nan 0.000 0.457 98 A N 0.658 123.457 122.820 -0.035 0.000 2.238 98 A HA 0.134 4.455 4.320 0.001 0.000 0.208 98 A C 0.728 178.282 177.584 -0.052 0.000 1.177 98 A CA 0.229 52.238 52.037 -0.046 0.000 0.804 98 A CB 0.083 19.044 19.000 -0.065 0.000 0.823 98 A HN 0.082 nan 8.150 nan 0.000 0.482 99 I N 0.324 120.862 120.570 -0.052 0.000 2.355 99 I HA 0.176 4.347 4.170 0.001 0.000 0.288 99 I C 0.388 176.492 176.117 -0.022 0.000 0.999 99 I CA -0.446 60.820 61.300 -0.057 0.000 1.163 99 I CB 1.837 39.779 38.000 -0.098 0.000 1.316 99 I HN 0.051 nan 8.210 nan 0.000 0.454 100 S N 4.506 120.192 115.700 -0.022 0.000 2.549 100 S HA 0.370 4.841 4.470 0.001 0.000 0.286 100 S C 1.097 175.698 174.600 0.003 0.000 1.314 100 S CA 0.843 59.040 58.200 -0.006 0.000 1.062 100 S CB 0.349 63.544 63.200 -0.008 0.000 0.865 100 S HN 1.096 nan 8.310 nan 0.000 0.498 101 G N 2.735 111.550 108.800 0.025 0.000 2.157 101 G HA2 -0.202 3.759 3.960 0.001 0.000 0.239 101 G HA3 -0.202 3.759 3.960 0.001 0.000 0.239 101 G C -0.064 174.884 174.900 0.080 0.000 0.982 101 G CA -0.022 45.105 45.100 0.045 0.000 0.650 101 G HN 1.003 nan 8.290 nan 0.000 0.527 102 V N 2.586 122.550 119.914 0.085 0.000 2.385 102 V HA 0.615 4.736 4.120 0.001 0.000 0.269 102 V C 0.969 177.127 176.094 0.106 0.000 1.043 102 V CA 0.407 62.784 62.300 0.129 0.000 0.906 102 V CB 0.926 32.849 31.823 0.167 0.000 0.995 102 V HN 0.713 nan 8.190 nan 0.000 0.467 103 T N 1.681 116.307 114.554 0.121 0.000 2.945 103 T HA 0.525 4.876 4.350 0.001 0.000 0.286 103 T C 1.404 176.150 174.700 0.076 0.000 1.025 103 T CA 0.029 62.184 62.100 0.091 0.000 1.039 103 T CB 1.822 70.748 68.868 0.097 0.000 1.068 103 T HN 0.615 nan 8.240 nan 0.000 0.497 104 G N 0.474 109.301 108.800 0.044 0.000 2.440 104 G HA2 -0.066 3.895 3.960 0.001 0.000 0.218 104 G HA3 -0.066 3.895 3.960 0.001 0.000 0.218 104 G C 1.674 176.583 174.900 0.014 0.000 1.154 104 G CA 0.815 45.925 45.100 0.017 0.000 0.767 104 G HN 1.107 nan 8.290 nan 0.000 0.552 105 A N 1.085 123.924 122.820 0.032 0.000 1.902 105 A HA 0.289 4.610 4.320 0.001 0.000 0.217 105 A C 2.815 180.443 177.584 0.074 0.000 1.181 105 A CA 2.225 54.263 52.037 0.002 0.000 0.623 105 A CB -0.743 18.289 19.000 0.054 0.000 0.818 105 A HN 0.792 nan 8.150 nan 0.000 0.443 106 A N -0.615 122.337 122.820 0.219 0.000 1.930 106 A HA 0.033 4.354 4.320 0.001 0.000 0.217 106 A C 2.216 180.003 177.584 0.338 0.000 1.175 106 A CA 1.665 53.944 52.037 0.402 0.000 0.627 106 A CB -0.873 18.368 19.000 0.401 0.000 0.815 106 A HN 0.361 nan 8.150 nan 0.000 0.443 107 V N -0.303 119.693 119.914 0.136 0.000 2.295 107 V HA -0.243 3.878 4.120 0.001 0.000 0.246 107 V C 2.756 178.847 176.094 -0.004 0.000 1.049 107 V CA 2.519 64.824 62.300 0.009 0.000 1.024 107 V CB -1.236 30.546 31.823 -0.067 0.000 0.648 107 V HN 0.601 nan 8.190 nan 0.000 0.447 108 T N -1.221 113.319 114.554 -0.022 0.000 2.684 108 T HA -0.230 4.121 4.350 0.001 0.000 0.267 108 T C 1.827 176.512 174.700 -0.025 0.000 1.036 108 T CA 1.745 63.805 62.100 -0.066 0.000 1.148 108 T CB -0.401 68.383 68.868 -0.139 0.000 0.863 108 T HN 0.533 nan 8.240 nan 0.000 0.436 109 H N 0.405 119.545 119.070 0.118 0.000 2.352 109 H HA 0.034 4.591 4.556 0.001 0.000 0.299 109 H C 2.374 177.820 175.328 0.197 0.000 1.097 109 H CA 1.045 57.191 56.048 0.164 0.000 1.311 109 H CB -0.633 29.248 29.762 0.197 0.000 1.377 109 H HN 0.260 nan 8.280 nan 0.000 0.504 110 L N 0.815 122.205 121.223 0.278 0.000 2.056 110 L HA -0.181 4.160 4.340 0.001 0.000 0.207 110 L C 2.748 179.569 176.870 -0.082 0.000 1.078 110 L CA 1.421 56.211 54.840 -0.083 0.000 0.749 110 L CB -0.273 41.468 42.059 -0.530 0.000 0.901 110 L HN 0.286 nan 8.230 nan 0.000 0.433 111 S N -1.237 114.438 115.700 -0.042 0.000 2.382 111 S HA -0.268 4.203 4.470 0.001 0.000 0.228 111 S C 1.808 176.428 174.600 0.033 0.000 1.027 111 S CA 1.246 59.433 58.200 -0.022 0.000 0.991 111 S CB -0.476 62.709 63.200 -0.025 0.000 0.823 111 S HN 0.574 nan 8.310 nan 0.000 0.469 112 Q N 0.810 120.641 119.800 0.051 0.000 2.230 112 Q HA 0.200 4.541 4.340 0.001 0.000 0.202 112 Q C 2.493 178.524 176.000 0.052 0.000 0.963 112 Q CA 1.047 56.889 55.803 0.065 0.000 0.866 112 Q CB -0.414 28.371 28.738 0.078 0.000 0.931 112 Q HN 0.795 nan 8.270 nan 0.000 0.452 113 A N 0.821 123.670 122.820 0.048 0.000 1.929 113 A HA -0.121 4.200 4.320 0.001 0.000 0.216 113 A C 1.983 179.557 177.584 -0.016 0.000 1.176 113 A CA 0.780 52.828 52.037 0.017 0.000 0.628 113 A CB -0.430 18.577 19.000 0.012 0.000 0.816 113 A HN 0.267 nan 8.150 nan 0.000 0.444 114 I N -0.210 120.355 120.570 -0.009 0.000 2.127 114 I HA -0.264 3.907 4.170 0.001 0.000 0.241 114 I C 2.728 178.827 176.117 -0.030 0.000 1.075 114 I CA 1.620 62.940 61.300 0.035 0.000 1.334 114 I CB -0.426 37.627 38.000 0.089 0.000 1.040 114 I HN 0.232 nan 8.210 nan 0.000 0.405 115 S N 0.602 116.298 115.700 -0.006 0.000 2.359 115 S HA -0.205 4.266 4.470 0.001 0.000 0.224 115 S C 2.187 176.664 174.600 -0.206 0.000 1.035 115 S CA 1.894 60.021 58.200 -0.122 0.000 1.018 115 S CB -0.399 62.851 63.200 0.083 0.000 0.876 115 S HN 0.651 nan 8.310 nan 0.000 0.448 116 S N 1.170 116.813 115.700 -0.095 0.000 2.387 116 S HA -0.017 4.454 4.470 0.001 0.000 0.226 116 S C 1.884 176.417 174.600 -0.113 0.000 1.026 116 S CA 1.010 59.157 58.200 -0.087 0.000 0.972 116 S CB -0.688 62.492 63.200 -0.032 0.000 0.814 116 S HN 0.275 nan 8.310 nan 0.000 0.477 117 V N 1.757 121.610 119.914 -0.102 0.000 2.358 117 V HA -0.106 4.015 4.120 0.001 0.000 0.246 117 V C 2.687 178.678 176.094 -0.172 0.000 1.047 117 V CA 1.488 63.727 62.300 -0.101 0.000 1.035 117 V CB -0.755 31.035 31.823 -0.055 0.000 0.658 117 V HN 0.445 nan 8.190 nan 0.000 0.452 118 V N 0.458 120.217 119.914 -0.260 0.000 2.332 118 V HA -0.306 3.815 4.120 0.001 0.000 0.248 118 V C 2.679 178.567 176.094 -0.344 0.000 1.055 118 V CA 2.218 64.285 62.300 -0.389 0.000 1.038 118 V CB -1.061 30.295 31.823 -0.779 0.000 0.651 118 V HN 0.581 nan 8.190 nan 0.000 0.450 119 A N -1.326 121.301 122.820 -0.322 0.000 2.015 119 A HA -0.234 4.086 4.320 0.001 0.000 0.219 119 A C 2.152 179.648 177.584 -0.145 0.000 1.163 119 A CA 1.575 53.481 52.037 -0.218 0.000 0.646 119 A CB -0.366 18.529 19.000 -0.175 0.000 0.806 119 A HN 0.650 nan 8.150 nan 0.000 0.448 120 Q N -0.496 119.223 119.800 -0.135 0.000 2.123 120 Q HA -0.079 4.262 4.340 0.001 0.000 0.199 120 Q C 2.059 177.995 176.000 -0.106 0.000 0.966 120 Q CA 1.741 57.485 55.803 -0.100 0.000 0.845 120 Q CB -0.234 28.456 28.738 -0.081 0.000 0.907 120 Q HN 0.732 nan 8.270 nan 0.000 0.439 121 V N -2.235 117.595 119.914 -0.139 0.000 3.235 121 V HA 0.125 4.246 4.120 0.001 0.000 0.259 121 V C 0.616 176.624 176.094 -0.144 0.000 1.133 121 V CA 0.242 62.454 62.300 -0.147 0.000 1.128 121 V CB 0.191 31.897 31.823 -0.195 0.000 0.757 121 V HN 0.126 nan 8.190 nan 0.000 0.469 122 L N 1.598 122.735 121.223 -0.144 0.000 2.470 122 L HA 0.628 4.969 4.340 0.001 0.000 0.253 122 L C -2.039 174.780 176.870 -0.086 0.000 1.163 122 L CA -1.635 53.139 54.840 -0.109 0.000 0.932 122 L CB 1.552 43.545 42.059 -0.110 0.000 1.213 122 L HN -0.040 nan 8.230 nan 0.000 0.485 123 P HA -0.103 nan 4.420 nan 0.000 0.221 123 P C 1.199 178.477 177.300 -0.036 0.000 1.145 123 P CA 1.302 64.369 63.100 -0.055 0.000 0.795 123 P CB 0.175 31.849 31.700 -0.044 0.000 0.775 124 S N -1.613 114.076 115.700 -0.019 0.000 2.603 124 S HA 0.252 4.723 4.470 0.001 0.000 0.220 124 S C 1.093 175.715 174.600 0.038 0.000 0.967 124 S CA -0.139 58.065 58.200 0.007 0.000 0.920 124 S CB -0.969 62.243 63.200 0.020 0.000 0.773 124 S HN 0.151 nan 8.310 nan 0.000 0.529 125 A N 2.553 125.388 122.820 0.025 0.000 2.561 125 A HA 0.056 4.376 4.320 0.001 0.000 0.234 125 A C 0.434 178.120 177.584 0.171 0.000 1.055 125 A CA 0.043 52.137 52.037 0.095 0.000 0.756 125 A CB -0.321 18.626 19.000 -0.089 0.000 0.986 125 A HN 0.574 nan 8.150 nan 0.000 0.505 126 H N 4.094 123.308 119.070 0.240 0.000 3.224 126 H HA 0.131 4.688 4.556 0.001 0.000 0.265 126 H C 1.301 176.781 175.328 0.253 0.000 1.461 126 H CA 0.385 56.552 56.048 0.198 0.000 1.509 126 H CB -0.060 29.798 29.762 0.160 0.000 1.686 126 H HN 0.687 nan 8.280 nan 0.000 0.514 127 I N 0.243 120.916 120.570 0.171 0.000 2.454 127 I HA -0.174 3.996 4.170 0.001 0.000 0.254 127 I C 1.165 177.340 176.117 0.097 0.000 1.156 127 I CA 1.061 62.444 61.300 0.138 0.000 1.433 127 I CB 0.101 38.107 38.000 0.011 0.000 1.082 127 I HN 0.180 nan 8.210 nan 0.000 0.432 128 D N 2.071 122.500 120.400 0.048 0.000 2.097 128 D HA -0.063 4.578 4.640 0.001 0.000 0.197 128 D C 2.456 178.483 176.300 -0.456 0.000 0.984 128 D CA 1.892 55.744 54.000 -0.246 0.000 0.826 128 D CB -0.183 40.557 40.800 -0.100 0.000 0.973 128 D HN 0.487 nan 8.370 nan 0.000 0.460 129 A N -0.022 122.824 122.820 0.043 0.000 1.933 129 A HA -0.159 4.162 4.320 0.001 0.000 0.218 129 A C 2.097 179.584 177.584 -0.161 0.000 1.175 129 A CA 1.125 53.068 52.037 -0.155 0.000 0.628 129 A CB -1.160 17.607 19.000 -0.389 0.000 0.814 129 A HN 0.286 nan 8.150 nan 0.000 0.444 130 W N -0.038 121.233 121.300 -0.049 0.000 2.358 130 W HA -0.088 4.573 4.660 0.001 0.000 0.303 130 W C 2.345 178.829 176.519 -0.058 0.000 1.208 130 W CA 1.405 58.734 57.345 -0.027 0.000 1.274 130 W CB -0.134 29.331 29.460 0.008 0.000 1.138 130 W HN 0.526 nan 8.180 nan 0.000 0.515 131 E N -0.536 119.700 120.200 0.060 0.000 2.051 131 E HA -0.259 4.092 4.350 0.001 0.000 0.192 131 E C 1.954 178.582 176.600 0.047 0.000 0.991 131 E CA 1.650 58.043 56.400 -0.010 0.000 0.799 131 E CB -0.469 29.139 29.700 -0.154 0.000 0.748 131 E HN 0.263 nan 8.360 nan 0.000 0.449 132 Y N 0.141 120.484 120.300 0.071 0.000 2.200 132 Y HA -0.165 4.385 4.550 0.001 0.000 0.290 132 Y C 2.621 178.539 175.900 0.030 0.000 1.137 132 Y CA 0.578 58.699 58.100 0.035 0.000 1.163 132 Y CB -0.961 37.501 38.460 0.003 0.000 0.988 132 Y HN 0.239 nan 8.280 nan 0.000 0.518 133 c N -0.818 117.854 118.600 0.119 0.000 2.475 133 c HA -0.088 4.483 4.570 0.001 0.000 0.279 133 c C 2.697 176.835 174.090 0.081 0.000 1.322 133 c CA 0.439 56.806 56.329 0.063 0.000 1.734 133 c CB -0.914 41.523 42.510 -0.122 0.000 2.005 133 c HN 0.459 nan 8.230 nan 0.000 0.495 134 M N 1.262 120.902 119.600 0.066 0.000 2.229 134 M HA -0.022 4.459 4.480 0.001 0.000 0.264 134 M C 2.422 178.749 176.300 0.046 0.000 1.063 134 M CA 1.561 56.899 55.300 0.062 0.000 1.114 134 M CB -1.578 31.098 32.600 0.127 0.000 1.387 134 M HN 0.411 nan 8.290 nan 0.000 0.420 135 A N -0.650 122.224 122.820 0.090 0.000 1.930 135 A HA -0.210 4.111 4.320 0.001 0.000 0.217 135 A C 2.136 179.764 177.584 0.073 0.000 1.175 135 A CA 1.355 53.439 52.037 0.078 0.000 0.627 135 A CB -1.081 17.992 19.000 0.121 0.000 0.815 135 A HN 0.505 nan 8.150 nan 0.000 0.443 136 Y N 0.583 120.884 120.300 0.001 0.000 2.145 136 Y HA -0.189 4.362 4.550 0.002 0.000 0.286 136 Y C 1.915 177.793 175.900 -0.036 0.000 1.145 136 Y CA 1.619 59.706 58.100 -0.021 0.000 1.148 136 Y CB -0.388 38.054 38.460 -0.030 0.000 0.981 136 Y HN 0.262 nan 8.280 nan 0.000 0.507 137 I N 0.324 120.692 120.570 -0.336 0.000 2.179 137 I HA -0.338 3.832 4.170 0.001 0.000 0.242 137 I C 2.690 178.642 176.117 -0.275 0.000 1.088 137 I CA 1.377 62.443 61.300 -0.390 0.000 1.357 137 I CB -0.774 37.101 38.000 -0.210 0.000 1.051 137 I HN 0.371 nan 8.210 nan 0.000 0.409 138 A N 0.618 123.340 122.820 -0.163 0.000 1.933 138 A HA -0.149 4.172 4.320 0.001 0.000 0.218 138 A C 2.528 180.037 177.584 -0.125 0.000 1.175 138 A CA 1.743 53.704 52.037 -0.127 0.000 0.628 138 A CB -0.778 18.179 19.000 -0.072 0.000 0.814 138 A HN 0.442 nan 8.150 nan 0.000 0.444 139 A N -0.540 122.210 122.820 -0.117 0.000 1.933 139 A HA 0.115 4.436 4.320 0.001 0.000 0.218 139 A C 2.341 179.853 177.584 -0.119 0.000 1.175 139 A CA 1.959 53.944 52.037 -0.087 0.000 0.628 139 A CB -1.196 17.780 19.000 -0.040 0.000 0.814 139 A HN 0.674 nan 8.150 nan 0.000 0.444 140 G N -0.236 108.436 108.800 -0.212 0.000 2.395 140 G HA2 -0.076 3.885 3.960 0.001 0.000 0.214 140 G HA3 -0.076 3.885 3.960 0.001 0.000 0.214 140 G C 1.511 176.325 174.900 -0.143 0.000 1.177 140 G CA 0.936 45.918 45.100 -0.198 0.000 0.794 140 G HN 0.448 nan 8.290 nan 0.000 0.532 141 I N 1.182 121.650 120.570 -0.170 0.000 2.315 141 I HA -0.031 4.140 4.170 0.001 0.000 0.248 141 I C 2.677 178.716 176.117 -0.130 0.000 1.117 141 I CA 1.042 62.246 61.300 -0.161 0.000 1.404 141 I CB -0.079 37.776 38.000 -0.240 0.000 1.071 141 I HN 0.260 nan 8.210 nan 0.000 0.419 142 G N 0.570 109.304 108.800 -0.110 0.000 3.141 142 G HA2 0.345 4.306 3.960 0.001 0.000 0.218 142 G HA3 0.345 4.306 3.960 0.001 0.000 0.218 142 G C 0.673 175.551 174.900 -0.037 0.000 1.170 142 G CA 0.092 45.151 45.100 -0.067 0.000 0.769 142 G HN 0.344 nan 8.290 nan 0.000 0.546 143 A N 0.149 122.945 122.820 -0.040 0.000 2.545 143 A HA 0.466 4.787 4.320 0.001 0.000 0.253 143 A C 1.751 179.329 177.584 -0.009 0.000 1.074 143 A CA 0.902 52.925 52.037 -0.023 0.000 0.760 143 A CB -0.423 18.562 19.000 -0.024 0.000 1.005 143 A HN 1.618 nan 8.150 nan 0.000 0.506 144 G N 1.341 110.139 108.800 -0.003 0.000 2.162 144 G HA2 -0.220 3.740 3.960 0.001 0.000 0.260 144 G HA3 -0.220 3.740 3.960 0.001 0.000 0.260 144 G C 0.100 175.005 174.900 0.009 0.000 0.976 144 G CA 0.714 45.816 45.100 0.003 0.000 0.655 144 G HN 0.777 nan 8.290 nan 0.000 0.533 145 L N 0.000 121.229 121.223 0.009 0.000 2.949 145 L HA 0.000 4.341 4.340 0.001 0.000 0.249 145 L CA 0.000 54.852 54.840 0.020 0.000 0.813 145 L CB 0.000 42.075 42.059 0.026 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502