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 2z1j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKRVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYE RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SHYVRKGITE WIHNWKKRGW KKADKKPVKN DATA SEQUENCE VDLWKRLDAA LGRHKIKWEW VKGHAGHPEN ERCDELARAA AMKPKLEDTG DATA SEQUENCE Y 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 L N 2.692 123.947 121.223 0.053 0.000 2.479 2 L HA 0.198 4.538 4.340 -0.000 0.000 0.270 2 L C 0.386 177.290 176.870 0.056 0.000 1.236 2 L CA 0.046 54.925 54.840 0.065 0.000 0.823 2 L CB 0.358 42.471 42.059 0.090 0.000 1.098 2 L HN 0.625 nan 8.230 nan 0.000 0.500 3 K N 1.191 121.612 120.400 0.035 0.000 2.339 3 K HA 0.127 4.447 4.320 -0.000 0.000 0.286 3 K C -0.441 176.167 176.600 0.012 0.000 1.050 3 K CA -0.254 56.047 56.287 0.024 0.000 0.956 3 K CB 0.542 32.961 32.500 -0.135 0.000 0.990 3 K HN 0.230 nan 8.250 nan 0.000 0.475 4 R N 3.081 123.642 120.500 0.103 0.000 2.229 4 R HA 0.407 4.747 4.340 -0.000 0.000 0.328 4 R C -1.578 174.772 176.300 0.085 0.000 1.009 4 R CA -0.492 55.638 56.100 0.049 0.000 0.864 4 R CB 0.785 31.114 30.300 0.048 0.000 1.085 4 R HN 0.359 nan 8.270 nan 0.000 0.453 5 V N 4.081 123.968 119.914 -0.045 0.000 2.709 5 V HA 0.425 4.544 4.120 -0.000 0.000 0.308 5 V C -0.535 175.467 176.094 -0.153 0.000 1.062 5 V CA -0.917 61.349 62.300 -0.057 0.000 0.901 5 V CB 2.131 33.865 31.823 -0.149 0.000 1.003 5 V HN 0.787 nan 8.190 nan 0.000 0.425 6 E N 4.146 124.266 120.200 -0.134 0.000 2.166 6 E HA 0.672 5.022 4.350 -0.000 0.000 0.275 6 E C -1.206 175.151 176.600 -0.405 0.000 0.941 6 E CA -0.447 55.770 56.400 -0.306 0.000 0.784 6 E CB 2.418 31.996 29.700 -0.203 0.000 1.115 6 E HN 0.507 nan 8.360 nan 0.000 0.399 7 I N 3.227 123.423 120.570 -0.625 0.000 2.498 7 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 7 I C -1.035 174.667 176.117 -0.692 0.000 1.032 7 I CA -0.784 60.222 61.300 -0.491 0.000 1.073 7 I CB 1.024 38.804 38.000 -0.367 0.000 1.251 7 I HN 0.398 nan 8.210 nan 0.000 0.426 8 F N 3.007 122.944 119.950 -0.021 0.000 2.532 8 F HA 0.670 5.197 4.527 -0.001 0.000 0.321 8 F C 0.378 176.202 175.800 0.041 0.000 1.089 8 F CA -0.567 57.440 58.000 0.012 0.000 0.926 8 F CB 2.377 41.396 39.000 0.031 0.000 1.168 8 F HN 0.384 nan 8.300 nan 0.000 0.459 9 T N -1.150 113.542 114.554 0.230 0.000 2.864 9 T HA 0.783 5.133 4.350 -0.000 0.000 0.299 9 T C -1.792 173.029 174.700 0.202 0.000 1.166 9 T CA -0.621 61.592 62.100 0.189 0.000 1.007 9 T CB 2.712 71.658 68.868 0.130 0.000 1.219 9 T HN 0.555 nan 8.240 nan 0.000 0.506 10 D N -1.568 118.953 120.400 0.200 0.000 2.783 10 D HA 0.613 5.253 4.640 -0.000 0.000 0.253 10 D C -0.900 175.520 176.300 0.200 0.000 1.206 10 D CA 0.338 54.457 54.000 0.199 0.000 0.740 10 D CB 1.654 42.588 40.800 0.224 0.000 1.313 10 D HN 1.192 nan 8.370 nan 0.000 0.427 11 G N -0.096 108.806 108.800 0.171 0.000 2.632 11 G HA2 0.707 4.667 3.960 -0.000 0.000 0.292 11 G HA3 0.707 4.667 3.960 -0.000 0.000 0.292 11 G C -1.359 173.605 174.900 0.107 0.000 1.465 11 G CA 0.159 45.357 45.100 0.162 0.000 0.824 11 G HN 1.170 nan 8.290 nan 0.000 0.509 12 S N -1.699 114.051 115.700 0.083 0.000 2.656 12 S HA 0.602 5.072 4.470 -0.000 0.000 0.265 12 S C -0.890 173.727 174.600 0.029 0.000 1.110 12 S CA -0.766 57.460 58.200 0.044 0.000 0.821 12 S CB 0.780 64.010 63.200 0.050 0.000 1.099 12 S HN 1.276 nan 8.310 nan 0.000 0.471 13 C N 1.131 120.434 119.300 0.004 0.000 2.358 13 C HA 0.572 5.032 4.460 -0.000 0.000 0.354 13 C C 2.261 177.254 174.990 0.005 0.000 1.183 13 C CA -0.775 58.240 59.018 -0.005 0.000 2.150 13 C CB 0.115 27.833 27.740 -0.036 0.000 2.361 13 C HN 0.866 nan 8.230 nan 0.000 0.535 14 L N 1.524 122.750 121.223 0.005 0.000 2.093 14 L HA 0.128 4.467 4.340 -0.000 0.000 0.208 14 L C 1.254 178.127 176.870 0.005 0.000 1.085 14 L CA 1.314 56.159 54.840 0.009 0.000 0.755 14 L CB -0.493 41.570 42.059 0.007 0.000 0.904 14 L HN 0.902 nan 8.230 nan 0.000 0.435 15 G N -0.270 108.529 108.800 -0.002 0.000 2.733 15 G HA2 0.304 4.264 3.960 -0.000 0.000 0.289 15 G HA3 0.304 4.264 3.960 -0.000 0.000 0.289 15 G C -1.662 173.229 174.900 -0.015 0.000 1.473 15 G CA -0.446 44.652 45.100 -0.003 0.000 1.123 15 G HN -0.024 nan 8.290 nan 0.000 0.544 16 N N 2.840 121.529 118.700 -0.019 0.000 2.422 16 N HA 0.608 5.348 4.740 -0.000 0.000 0.266 16 N C -1.547 173.952 175.510 -0.020 0.000 1.007 16 N CA -1.176 51.852 53.050 -0.036 0.000 0.941 16 N CB 1.426 39.890 38.487 -0.038 0.000 1.115 16 N HN 0.377 nan 8.380 nan 0.000 0.492 17 P HA 0.654 nan 4.420 nan 0.000 0.282 17 P C -0.089 177.182 177.300 -0.048 0.000 1.259 17 P CA -0.375 62.685 63.100 -0.068 0.000 0.826 17 P CB 1.568 33.257 31.700 -0.020 0.000 1.064 18 G N 0.751 109.497 108.800 -0.091 0.000 2.368 18 G HA2 0.176 4.136 3.960 -0.000 0.000 0.269 18 G HA3 0.176 4.136 3.960 -0.000 0.000 0.269 18 G C -3.354 171.523 174.900 -0.038 0.000 1.291 18 G CA -0.838 44.240 45.100 -0.037 0.000 0.903 18 G HN 0.363 nan 8.290 nan 0.000 0.483 19 P HA 0.428 nan 4.420 nan 0.000 0.262 19 P C 0.313 177.620 177.300 0.012 0.000 1.182 19 P CA 1.187 64.295 63.100 0.012 0.000 0.761 19 P CB 1.016 32.722 31.700 0.011 0.000 0.795 20 G N 1.377 110.204 108.800 0.045 0.000 2.695 20 G HA2 0.750 4.710 3.960 -0.000 0.000 0.290 20 G HA3 0.750 4.710 3.960 -0.000 0.000 0.290 20 G C -1.177 173.796 174.900 0.122 0.000 1.410 20 G CA -0.698 44.435 45.100 0.055 0.000 0.844 20 G HN 0.648 nan 8.290 nan 0.000 0.478 21 G N -1.631 107.234 108.800 0.108 0.000 2.649 21 G HA2 0.740 4.700 3.960 -0.000 0.000 0.290 21 G HA3 0.740 4.700 3.960 -0.000 0.000 0.290 21 G C -1.600 173.381 174.900 0.134 0.000 1.426 21 G CA -0.459 44.701 45.100 0.099 0.000 0.794 21 G HN 1.382 nan 8.290 nan 0.000 0.483 22 Y N -1.588 118.801 120.300 0.148 0.000 2.602 22 Y HA 0.876 5.426 4.550 -0.001 0.000 0.342 22 Y C 0.077 176.051 175.900 0.123 0.000 1.029 22 Y CA -1.725 56.449 58.100 0.123 0.000 1.080 22 Y CB 1.929 40.464 38.460 0.124 0.000 1.284 22 Y HN 0.940 nan 8.280 nan 0.000 0.485 23 G N 0.255 109.275 108.800 0.366 0.000 2.740 23 G HA2 0.739 4.698 3.960 -0.000 0.000 0.296 23 G HA3 0.739 4.698 3.960 -0.000 0.000 0.296 23 G C -1.981 173.113 174.900 0.324 0.000 1.439 23 G CA -0.515 44.752 45.100 0.279 0.000 1.066 23 G HN 1.128 nan 8.290 nan 0.000 0.527 24 A N 1.687 124.722 122.820 0.357 0.000 2.498 24 A HA 0.899 5.219 4.320 -0.000 0.000 0.298 24 A C -1.184 176.609 177.584 0.349 0.000 1.075 24 A CA -0.657 51.558 52.037 0.296 0.000 0.714 24 A CB 1.466 20.578 19.000 0.187 0.000 1.299 24 A HN 0.728 nan 8.150 nan 0.000 0.407 25 I N 1.256 122.015 120.570 0.315 0.000 2.499 25 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 25 I C -1.504 174.795 176.117 0.302 0.000 1.048 25 I CA -0.564 60.943 61.300 0.345 0.000 1.062 25 I CB 1.933 40.130 38.000 0.329 0.000 1.238 25 I HN 0.427 nan 8.210 nan 0.000 0.426 26 L N 6.782 128.188 121.223 0.305 0.000 2.296 26 L HA 0.547 4.887 4.340 -0.000 0.000 0.286 26 L C -0.118 176.872 176.870 0.201 0.000 1.023 26 L CA -0.175 54.780 54.840 0.192 0.000 0.812 26 L CB 1.422 43.610 42.059 0.216 0.000 1.223 26 L HN 0.489 nan 8.230 nan 0.000 0.421 27 R N 3.336 123.936 120.500 0.166 0.000 2.534 27 R HA 0.520 4.860 4.340 -0.000 0.000 0.301 27 R C -2.034 174.382 176.300 0.194 0.000 0.961 27 R CA -0.672 55.535 56.100 0.178 0.000 0.871 27 R CB 1.481 31.906 30.300 0.209 0.000 1.170 27 R HN 0.653 nan 8.270 nan 0.000 0.446 28 Y N 4.048 124.366 120.300 0.031 0.000 2.399 28 Y HA 0.269 4.819 4.550 -0.000 0.000 0.327 28 Y C -0.528 175.380 175.900 0.014 0.000 1.111 28 Y CA -0.780 57.326 58.100 0.010 0.000 1.047 28 Y CB 1.246 39.709 38.460 0.003 0.000 1.259 28 Y HN 0.754 nan 8.280 nan 0.000 0.434 29 R N 4.170 124.314 120.500 -0.593 0.000 3.416 29 R HA -0.202 4.138 4.340 -0.000 0.000 0.263 29 R C 0.881 177.052 176.300 -0.216 0.000 1.053 29 R CA 1.208 57.006 56.100 -0.503 0.000 0.705 29 R CB -2.096 27.754 30.300 -0.751 0.000 1.124 29 R HN 1.677 nan 8.270 nan 0.000 0.444 30 G N -0.529 108.203 108.800 -0.113 0.000 2.168 30 G HA2 -0.392 3.567 3.960 -0.000 0.000 0.263 30 G HA3 -0.392 3.567 3.960 -0.000 0.000 0.263 30 G C 0.191 175.079 174.900 -0.020 0.000 0.977 30 G CA 0.874 45.944 45.100 -0.049 0.000 0.659 30 G HN 0.480 nan 8.290 nan 0.000 0.533 31 R N 0.366 120.862 120.500 -0.006 0.000 2.514 31 R HA 0.607 4.947 4.340 -0.000 0.000 0.301 31 R C -0.321 176.025 176.300 0.076 0.000 0.962 31 R CA -0.618 55.501 56.100 0.032 0.000 0.882 31 R CB 1.442 31.766 30.300 0.041 0.000 1.143 31 R HN 0.395 nan 8.270 nan 0.000 0.452 32 E N 1.909 122.148 120.200 0.066 0.000 2.227 32 E HA 0.323 4.673 4.350 -0.000 0.000 0.268 32 E C -1.015 175.627 176.600 0.070 0.000 0.907 32 E CA -0.904 55.551 56.400 0.090 0.000 0.786 32 E CB 2.786 32.531 29.700 0.075 0.000 1.191 32 E HN 0.217 nan 8.360 nan 0.000 0.411 33 K N 1.420 121.880 120.400 0.102 0.000 2.471 33 K HA 0.306 4.626 4.320 -0.000 0.000 0.252 33 K C -1.122 175.479 176.600 0.002 0.000 0.938 33 K CA -0.373 55.920 56.287 0.011 0.000 0.796 33 K CB 1.924 34.440 32.500 0.027 0.000 1.161 33 K HN 0.372 nan 8.250 nan 0.000 0.425 34 T N 3.409 117.879 114.554 -0.140 0.000 2.909 34 T HA 0.455 4.805 4.350 -0.000 0.000 0.289 34 T C -1.006 173.488 174.700 -0.342 0.000 1.005 34 T CA 0.094 62.141 62.100 -0.088 0.000 1.084 34 T CB 0.164 68.994 68.868 -0.062 0.000 0.975 34 T HN 0.301 nan 8.240 nan 0.000 0.509 35 F N 1.747 121.754 119.950 0.095 0.000 2.561 35 F HA 0.573 5.100 4.527 -0.001 0.000 0.313 35 F C 0.198 176.083 175.800 0.142 0.000 1.126 35 F CA -0.639 57.452 58.000 0.150 0.000 0.918 35 F CB 2.114 41.242 39.000 0.214 0.000 1.199 35 F HN 0.621 nan 8.300 nan 0.000 0.444 36 S N 1.834 117.622 115.700 0.147 0.000 2.565 36 S HA 0.960 5.430 4.470 -0.000 0.000 0.274 36 S C -1.421 172.897 174.600 -0.471 0.000 1.144 36 S CA -0.701 57.341 58.200 -0.264 0.000 0.849 36 S CB 1.709 64.824 63.200 -0.142 0.000 1.103 36 S HN 1.361 nan 8.310 nan 0.000 0.455 37 A N 0.540 122.830 122.820 -0.882 0.000 2.605 37 A HA 0.944 5.264 4.320 -0.000 0.000 0.294 37 A C -0.239 177.084 177.584 -0.435 0.000 1.062 37 A CA -0.357 51.353 52.037 -0.544 0.000 0.682 37 A CB 1.047 19.838 19.000 -0.349 0.000 1.278 37 A HN 1.947 nan 8.150 nan 0.000 0.410 38 G N -0.347 108.241 108.800 -0.354 0.000 2.482 38 G HA2 0.641 4.601 3.960 -0.000 0.000 0.317 38 G HA3 0.641 4.601 3.960 -0.000 0.000 0.317 38 G C -1.632 173.044 174.900 -0.372 0.000 1.241 38 G CA -0.417 44.561 45.100 -0.204 0.000 0.967 38 G HN 0.520 nan 8.290 nan 0.000 0.482 39 Y N -0.022 120.267 120.300 -0.019 0.000 2.446 39 Y HA 0.308 4.857 4.550 -0.001 0.000 0.345 39 Y C 1.466 177.360 175.900 -0.011 0.000 0.984 39 Y CA -0.867 57.232 58.100 -0.001 0.000 1.058 39 Y CB 2.333 40.800 38.460 0.011 0.000 1.220 39 Y HN 0.711 nan 8.280 nan 0.000 0.455 40 E N 1.587 121.858 120.200 0.117 0.000 2.097 40 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 40 E C 0.361 177.007 176.600 0.076 0.000 1.000 40 E CA 1.242 57.687 56.400 0.075 0.000 0.804 40 E CB 0.265 30.007 29.700 0.070 0.000 0.740 40 E HN 0.374 nan 8.360 nan 0.000 0.454 41 R N -0.146 120.413 120.500 0.097 0.000 2.510 41 R HA 0.257 4.597 4.340 -0.000 0.000 0.287 41 R C -1.133 175.072 176.300 -0.157 0.000 1.084 41 R CA -0.047 56.066 56.100 0.022 0.000 0.934 41 R CB 2.044 32.423 30.300 0.131 0.000 1.201 41 R HN -0.017 nan 8.270 nan 0.000 0.431 42 T N 0.560 114.873 114.554 -0.402 0.000 2.637 42 T HA 0.498 4.848 4.350 -0.000 0.000 0.303 42 T C -1.288 173.025 174.700 -0.645 0.000 1.288 42 T CA -0.103 61.585 62.100 -0.688 0.000 1.040 42 T CB 1.352 70.017 68.868 -0.338 0.000 1.644 42 T HN 0.648 nan 8.240 nan 0.000 0.480 43 T N -0.126 114.148 114.554 -0.467 0.000 2.916 43 T HA 0.506 4.856 4.350 -0.000 0.000 0.292 43 T C 0.762 175.355 174.700 -0.178 0.000 1.064 43 T CA -0.787 61.141 62.100 -0.286 0.000 1.011 43 T CB 1.415 70.147 68.868 -0.227 0.000 1.152 43 T HN 0.460 nan 8.240 nan 0.000 0.510 44 N N 1.239 119.862 118.700 -0.128 0.000 2.084 44 N HA -0.113 4.626 4.740 -0.000 0.000 0.190 44 N C 1.654 177.098 175.510 -0.111 0.000 1.030 44 N CA 1.570 54.570 53.050 -0.083 0.000 0.849 44 N CB -0.812 37.642 38.487 -0.054 0.000 1.012 44 N HN 0.701 nan 8.380 nan 0.000 0.423 45 N N 0.654 119.226 118.700 -0.214 0.000 2.061 45 N HA -0.117 4.623 4.740 -0.000 0.000 0.193 45 N C 1.794 177.188 175.510 -0.195 0.000 1.030 45 N CA 0.908 53.723 53.050 -0.392 0.000 0.856 45 N CB -0.034 37.962 38.487 -0.819 0.000 1.023 45 N HN 0.259 nan 8.380 nan 0.000 0.424 46 R N 0.035 120.435 120.500 -0.168 0.000 2.075 46 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 46 R C 2.031 178.257 176.300 -0.122 0.000 1.126 46 R CA 0.999 57.015 56.100 -0.140 0.000 0.963 46 R CB -0.085 30.114 30.300 -0.170 0.000 0.858 46 R HN 0.246 nan 8.270 nan 0.000 0.435 47 M N 0.512 120.060 119.600 -0.087 0.000 2.229 47 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 47 M C 1.705 178.036 176.300 0.052 0.000 1.063 47 M CA 1.546 56.851 55.300 0.009 0.000 1.114 47 M CB -0.589 32.041 32.600 0.049 0.000 1.387 47 M HN 0.144 nan 8.290 nan 0.000 0.420 48 E N 0.028 120.252 120.200 0.040 0.000 2.106 48 E HA -0.116 4.233 4.350 -0.000 0.000 0.192 48 E C 2.152 178.790 176.600 0.063 0.000 0.984 48 E CA 0.831 57.286 56.400 0.091 0.000 0.806 48 E CB 0.008 29.788 29.700 0.135 0.000 0.750 48 E HN 0.415 nan 8.360 nan 0.000 0.458 49 L N -0.123 121.096 121.223 -0.007 0.000 2.095 49 L HA -0.103 4.236 4.340 -0.000 0.000 0.204 49 L C 2.421 179.207 176.870 -0.139 0.000 1.080 49 L CA 0.440 55.206 54.840 -0.123 0.000 0.759 49 L CB -0.095 41.787 42.059 -0.294 0.000 0.914 49 L HN 0.239 nan 8.230 nan 0.000 0.439 50 M N 0.034 119.539 119.600 -0.158 0.000 2.108 50 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 50 M C 2.273 178.330 176.300 -0.405 0.000 1.066 50 M CA 2.056 57.202 55.300 -0.257 0.000 1.107 50 M CB -0.501 31.963 32.600 -0.227 0.000 1.356 50 M HN 0.214 nan 8.290 nan 0.000 0.406 51 A N -0.337 122.334 122.820 -0.247 0.000 1.892 51 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 51 A C 2.379 179.864 177.584 -0.165 0.000 1.188 51 A CA 2.516 54.441 52.037 -0.186 0.000 0.631 51 A CB -1.532 17.528 19.000 0.099 0.000 0.822 51 A HN 0.638 nan 8.150 nan 0.000 0.447 52 A N -0.330 122.447 122.820 -0.071 0.000 1.898 52 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 52 A C 2.145 179.674 177.584 -0.093 0.000 1.181 52 A CA 1.471 53.489 52.037 -0.030 0.000 0.620 52 A CB -0.623 18.449 19.000 0.120 0.000 0.819 52 A HN 0.505 nan 8.150 nan 0.000 0.442 53 I N -0.318 120.185 120.570 -0.113 0.000 2.127 53 I HA -0.251 3.919 4.170 -0.000 0.000 0.241 53 I C 2.371 178.385 176.117 -0.172 0.000 1.075 53 I CA 1.470 62.703 61.300 -0.111 0.000 1.334 53 I CB -0.423 37.505 38.000 -0.119 0.000 1.040 53 I HN 0.164 nan 8.210 nan 0.000 0.405 54 V N 1.009 120.755 119.914 -0.279 0.000 2.343 54 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 54 V C 2.712 178.580 176.094 -0.377 0.000 1.051 54 V CA 1.964 64.088 62.300 -0.293 0.000 1.036 54 V CB -1.154 30.426 31.823 -0.406 0.000 0.654 54 V HN 0.510 nan 8.190 nan 0.000 0.451 55 A N -0.092 122.475 122.820 -0.422 0.000 1.883 55 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 55 A C 2.232 179.564 177.584 -0.420 0.000 1.186 55 A CA 1.974 53.682 52.037 -0.547 0.000 0.624 55 A CB -0.570 18.213 19.000 -0.361 0.000 0.822 55 A HN 0.505 nan 8.150 nan 0.000 0.444 56 L N -0.780 120.274 121.223 -0.281 0.000 2.093 56 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 56 L C 2.408 179.198 176.870 -0.132 0.000 1.085 56 L CA 1.406 56.113 54.840 -0.223 0.000 0.755 56 L CB -0.559 41.433 42.059 -0.112 0.000 0.904 56 L HN 0.456 nan 8.230 nan 0.000 0.435 57 E N 0.146 120.280 120.200 -0.109 0.000 2.409 57 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 57 E C 2.130 178.698 176.600 -0.054 0.000 1.024 57 E CA 0.711 57.085 56.400 -0.044 0.000 0.861 57 E CB -0.026 29.652 29.700 -0.036 0.000 0.788 57 E HN 0.489 nan 8.360 nan 0.000 0.521 58 A N 1.156 123.888 122.820 -0.145 0.000 2.014 58 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 58 A C 1.216 178.771 177.584 -0.050 0.000 1.163 58 A CA 0.214 52.193 52.037 -0.097 0.000 0.652 58 A CB -0.259 18.575 19.000 -0.278 0.000 0.808 58 A HN 0.109 nan 8.150 nan 0.000 0.449 59 L N 0.843 122.005 121.223 -0.101 0.000 2.562 59 L HA 0.045 4.385 4.340 -0.000 0.000 0.271 59 L C 0.978 177.868 176.870 0.033 0.000 1.167 59 L CA -0.412 54.381 54.840 -0.078 0.000 0.917 59 L CB 0.353 42.269 42.059 -0.239 0.000 1.187 59 L HN 0.172 nan 8.230 nan 0.000 0.482 60 K N 3.013 123.424 120.400 0.018 0.000 2.426 60 K HA 0.051 4.371 4.320 -0.000 0.000 0.193 60 K C 0.298 176.925 176.600 0.045 0.000 1.028 60 K CA 0.393 56.699 56.287 0.033 0.000 1.047 60 K CB 0.222 32.733 32.500 0.019 0.000 0.821 60 K HN 0.760 nan 8.250 nan 0.000 0.513 61 E N -1.034 119.205 120.200 0.066 0.000 2.449 61 E HA 0.171 4.521 4.350 -0.000 0.000 0.278 61 E C -0.837 175.860 176.600 0.163 0.000 0.992 61 E CA -0.883 55.566 56.400 0.081 0.000 0.807 61 E CB 0.951 30.673 29.700 0.037 0.000 1.350 61 E HN -0.027 nan 8.360 nan 0.000 0.462 62 H N 0.818 119.909 119.070 0.034 0.000 3.091 62 H HA 0.166 4.721 4.556 -0.000 0.000 0.289 62 H C -1.075 174.325 175.328 0.120 0.000 0.995 62 H CA 0.227 56.303 56.048 0.046 0.000 1.461 62 H CB 0.136 29.876 29.762 -0.037 0.000 1.510 62 H HN 0.484 nan 8.280 nan 0.000 0.546 63 C N 4.114 123.399 119.300 -0.026 0.000 2.822 63 C HA 0.335 4.795 4.460 -0.000 0.000 0.341 63 C C -0.070 174.783 174.990 -0.228 0.000 1.301 63 C CA -0.872 58.068 59.018 -0.129 0.000 1.706 63 C CB 1.744 29.358 27.740 -0.209 0.000 2.178 63 C HN 0.771 nan 8.230 nan 0.000 0.481 64 E N 0.817 120.923 120.200 -0.156 0.000 2.109 64 E HA 0.522 4.872 4.350 -0.000 0.000 0.278 64 E C -1.213 175.266 176.600 -0.200 0.000 0.954 64 E CA -0.145 56.167 56.400 -0.147 0.000 0.779 64 E CB 1.414 31.069 29.700 -0.074 0.000 1.093 64 E HN 0.378 nan 8.360 nan 0.000 0.401 65 V N 4.573 124.327 119.914 -0.267 0.000 2.581 65 V HA 0.420 4.540 4.120 -0.000 0.000 0.303 65 V C 0.000 175.869 176.094 -0.376 0.000 1.041 65 V CA -0.738 61.355 62.300 -0.346 0.000 0.907 65 V CB 1.653 33.206 31.823 -0.450 0.000 0.994 65 V HN 0.612 nan 8.190 nan 0.000 0.442 66 I N 4.925 125.265 120.570 -0.384 0.000 2.464 66 I HA 0.380 4.549 4.170 -0.000 0.000 0.277 66 I C -0.585 175.221 176.117 -0.518 0.000 1.040 66 I CA -0.167 60.892 61.300 -0.402 0.000 1.153 66 I CB 1.328 39.154 38.000 -0.290 0.000 1.274 66 I HN 0.411 nan 8.210 nan 0.000 0.469 67 L N 5.220 126.065 121.223 -0.629 0.000 2.265 67 L HA 0.409 4.749 4.340 -0.000 0.000 0.288 67 L C 0.189 176.797 176.870 -0.437 0.000 1.058 67 L CA 0.072 54.544 54.840 -0.612 0.000 0.809 67 L CB 1.272 42.818 42.059 -0.856 0.000 1.179 67 L HN 0.509 nan 8.230 nan 0.000 0.429 68 S N 3.476 118.971 115.700 -0.342 0.000 2.456 68 S HA 0.652 5.122 4.470 -0.000 0.000 0.316 68 S C -0.571 174.067 174.600 0.062 0.000 1.089 68 S CA -0.338 57.788 58.200 -0.123 0.000 1.101 68 S CB 1.212 64.402 63.200 -0.017 0.000 0.995 68 S HN 0.733 nan 8.310 nan 0.000 0.468 69 T N 2.057 116.690 114.554 0.132 0.000 2.932 69 T HA 0.377 4.727 4.350 -0.000 0.000 0.318 69 T C -0.766 174.051 174.700 0.196 0.000 1.265 69 T CA -0.620 61.603 62.100 0.206 0.000 1.036 69 T CB 1.429 70.470 68.868 0.288 0.000 1.209 69 T HN 0.686 nan 8.240 nan 0.000 0.484 70 D N 1.699 122.170 120.400 0.118 0.000 2.368 70 D HA 0.141 4.781 4.640 -0.000 0.000 0.218 70 D C 0.537 176.797 176.300 -0.066 0.000 1.112 70 D CA -0.213 53.790 54.000 0.005 0.000 0.834 70 D CB 0.120 40.912 40.800 -0.013 0.000 0.953 70 D HN 0.283 nan 8.370 nan 0.000 0.505 71 S N 0.227 115.963 115.700 0.060 0.000 2.414 71 S HA 0.014 4.484 4.470 -0.000 0.000 0.290 71 S C 1.028 175.631 174.600 0.006 0.000 1.160 71 S CA -0.427 57.819 58.200 0.077 0.000 1.069 71 S CB -0.001 63.309 63.200 0.182 0.000 1.012 71 S HN 0.177 nan 8.310 nan 0.000 0.510 72 H N 4.172 123.286 119.070 0.073 0.000 2.387 72 H HA -0.113 4.443 4.556 -0.001 0.000 0.299 72 H C 1.399 176.734 175.328 0.011 0.000 1.090 72 H CA 1.935 57.970 56.048 -0.022 0.000 1.332 72 H CB -0.275 29.501 29.762 0.024 0.000 1.386 72 H HN 0.886 nan 8.280 nan 0.000 0.516 73 Y N 1.568 121.970 120.300 0.171 0.000 2.097 73 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 73 Y C 2.574 178.628 175.900 0.258 0.000 1.152 73 Y CA 1.285 59.558 58.100 0.290 0.000 1.136 73 Y CB -0.615 38.024 38.460 0.299 0.000 0.975 73 Y HN -0.123 nan 8.280 nan 0.000 0.498 74 V N 0.885 120.898 119.914 0.165 0.000 2.343 74 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 74 V C 2.544 178.477 176.094 -0.269 0.000 1.051 74 V CA 2.213 64.549 62.300 0.060 0.000 1.036 74 V CB -0.791 31.133 31.823 0.168 0.000 0.654 74 V HN 0.350 nan 8.190 nan 0.000 0.451 75 R N 0.296 120.444 120.500 -0.587 0.000 2.097 75 R HA -0.206 4.133 4.340 -0.000 0.000 0.236 75 R C 2.489 178.142 176.300 -1.079 0.000 1.135 75 R CA 1.783 57.015 56.100 -1.447 0.000 0.934 75 R CB -0.229 29.244 30.300 -1.377 0.000 0.846 75 R HN 0.316 nan 8.270 nan 0.000 0.431 76 K N -0.277 119.568 120.400 -0.925 0.000 2.074 76 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 76 K C 2.086 177.798 176.600 -1.480 0.000 1.048 76 K CA 1.612 57.085 56.287 -1.357 0.000 0.926 76 K CB -0.888 30.459 32.500 -1.921 0.000 0.713 76 K HN 0.484 nan 8.250 nan 0.000 0.444 77 G N 1.395 109.608 108.800 -0.979 0.000 2.459 77 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 77 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 77 G C 1.600 176.122 174.900 -0.629 0.000 1.183 77 G CA 0.739 45.379 45.100 -0.767 0.000 0.776 77 G HN 0.164 nan 8.290 nan 0.000 0.552 78 I N 1.598 121.892 120.570 -0.461 0.000 2.353 78 I HA -0.069 4.101 4.170 -0.000 0.000 0.248 78 I C 3.156 179.021 176.117 -0.420 0.000 1.119 78 I CA 1.891 62.943 61.300 -0.413 0.000 1.417 78 I CB -0.479 37.147 38.000 -0.622 0.000 1.078 78 I HN 0.347 nan 8.210 nan 0.000 0.421 79 T N -2.684 111.556 114.554 -0.524 0.000 2.896 79 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 79 T C 1.472 175.921 174.700 -0.418 0.000 1.050 79 T CA 1.275 63.123 62.100 -0.420 0.000 1.140 79 T CB -0.073 68.519 68.868 -0.459 0.000 0.877 79 T HN 0.429 nan 8.240 nan 0.000 0.457 80 E N -1.060 118.798 120.200 -0.570 0.000 3.249 80 E HA 0.148 4.497 4.350 -0.000 0.000 0.184 80 E C 1.962 178.251 176.600 -0.519 0.000 1.163 80 E CA -0.297 55.792 56.400 -0.519 0.000 1.353 80 E CB -0.051 29.275 29.700 -0.624 0.000 1.466 80 E HN 0.301 nan 8.360 nan 0.000 0.502 81 W N 1.899 122.690 121.300 -0.849 0.000 2.408 81 W HA 0.083 4.743 4.660 0.000 0.000 0.311 81 W C 2.235 177.751 176.519 -1.671 0.000 1.190 81 W CA 0.431 56.885 57.345 -1.484 0.000 1.321 81 W CB -0.972 27.207 29.460 -2.136 0.000 1.143 81 W HN 0.052 nan 8.180 nan 0.000 0.501 82 I N -0.093 119.833 120.570 -1.073 0.000 2.181 82 I HA -0.424 3.746 4.170 -0.000 0.000 0.247 82 I C 2.496 178.383 176.117 -0.384 0.000 1.081 82 I CA 2.217 63.194 61.300 -0.539 0.000 1.340 82 I CB -0.872 36.994 38.000 -0.223 0.000 1.036 82 I HN 0.013 nan 8.210 nan 0.000 0.417 83 H N 1.739 120.567 119.070 -0.404 0.000 2.290 83 H HA -0.168 4.388 4.556 -0.000 0.000 0.298 83 H C 2.052 177.213 175.328 -0.278 0.000 1.087 83 H CA 2.142 58.018 56.048 -0.286 0.000 1.291 83 H CB -0.142 29.479 29.762 -0.234 0.000 1.369 83 H HN 0.285 nan 8.280 nan 0.000 0.492 84 N N -0.493 118.007 118.700 -0.333 0.000 2.188 84 N HA -0.153 4.586 4.740 -0.000 0.000 0.184 84 N C 1.810 177.197 175.510 -0.206 0.000 1.018 84 N CA 0.959 53.834 53.050 -0.293 0.000 0.858 84 N CB -0.370 37.996 38.487 -0.201 0.000 0.989 84 N HN 0.458 nan 8.380 nan 0.000 0.426 85 W N 2.177 123.254 121.300 -0.371 0.000 2.335 85 W HA -0.038 4.622 4.660 0.000 0.000 0.311 85 W C 2.093 178.181 176.519 -0.718 0.000 1.213 85 W CA 0.601 57.661 57.345 -0.476 0.000 1.274 85 W CB -0.763 28.377 29.460 -0.533 0.000 1.148 85 W HN 0.154 nan 8.180 nan 0.000 0.498 86 K N 0.291 120.282 120.400 -0.682 0.000 2.147 86 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 86 K C 1.715 178.088 176.600 -0.379 0.000 1.049 86 K CA 1.189 57.027 56.287 -0.748 0.000 0.936 86 K CB -0.345 31.815 32.500 -0.567 0.000 0.722 86 K HN 0.099 nan 8.250 nan 0.000 0.446 87 K N 0.564 120.774 120.400 -0.317 0.000 2.504 87 K HA -0.029 4.291 4.320 -0.000 0.000 0.195 87 K C 0.859 177.374 176.600 -0.141 0.000 1.036 87 K CA 0.614 56.768 56.287 -0.221 0.000 0.984 87 K CB 0.198 32.546 32.500 -0.254 0.000 0.788 87 K HN 0.066 nan 8.250 nan 0.000 0.488 88 R N -0.287 120.135 120.500 -0.132 0.000 2.659 88 R HA 0.119 4.458 4.340 -0.000 0.000 0.418 88 R C 0.063 176.343 176.300 -0.032 0.000 1.076 88 R CA 0.002 56.064 56.100 -0.063 0.000 1.093 88 R CB 1.221 31.501 30.300 -0.033 0.000 1.400 88 R HN 0.177 nan 8.270 nan 0.000 0.583 89 G N 1.226 110.001 108.800 -0.041 0.000 2.323 89 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.292 89 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.292 89 G C -0.324 174.689 174.900 0.187 0.000 1.040 89 G CA 0.276 45.418 45.100 0.070 0.000 0.942 89 G HN 0.603 nan 8.290 nan 0.000 0.506 90 W N -2.194 119.107 121.300 0.002 0.000 5.721 90 W HA -0.162 4.497 4.660 -0.000 0.000 0.406 90 W C 0.684 177.112 176.519 -0.152 0.000 1.576 90 W CA 1.150 58.462 57.345 -0.055 0.000 0.977 90 W CB -1.289 28.132 29.460 -0.064 0.000 2.771 90 W HN 0.487 nan 8.180 nan 0.000 1.435 91 K N 0.061 120.466 120.400 0.008 0.000 2.469 91 K HA 0.444 4.763 4.320 -0.000 0.000 0.254 91 K C 0.364 176.960 176.600 -0.007 0.000 0.939 91 K CA -1.296 54.967 56.287 -0.039 0.000 0.812 91 K CB 2.379 34.875 32.500 -0.007 0.000 1.301 91 K HN -0.181 nan 8.250 nan 0.000 0.433 92 K N 0.194 120.572 120.400 -0.036 0.000 2.136 92 K HA 0.166 4.486 4.320 -0.000 0.000 0.237 92 K C 1.205 177.824 176.600 0.033 0.000 1.048 92 K CA 0.080 56.396 56.287 0.048 0.000 0.880 92 K CB 0.370 32.867 32.500 -0.005 0.000 1.105 92 K HN 0.696 nan 8.250 nan 0.000 0.507 93 A N 1.258 124.097 122.820 0.032 0.000 2.015 93 A HA -0.124 4.195 4.320 -0.000 0.000 0.219 93 A C 0.934 178.517 177.584 -0.002 0.000 1.163 93 A CA 1.799 53.842 52.037 0.010 0.000 0.646 93 A CB -0.416 18.588 19.000 0.006 0.000 0.806 93 A HN 0.815 nan 8.150 nan 0.000 0.448 94 D N -2.167 118.229 120.400 -0.007 0.000 2.587 94 D HA 0.172 4.812 4.640 -0.000 0.000 0.233 94 D C 0.054 176.345 176.300 -0.016 0.000 1.213 94 D CA -0.202 53.790 54.000 -0.012 0.000 0.827 94 D CB 0.188 40.979 40.800 -0.014 0.000 1.006 94 D HN 0.071 nan 8.370 nan 0.000 0.490 95 K N -0.899 119.491 120.400 -0.015 0.000 3.509 95 K HA -0.181 4.138 4.320 -0.000 0.000 0.302 95 K C -0.054 176.532 176.600 -0.024 0.000 1.355 95 K CA 0.512 56.789 56.287 -0.016 0.000 0.953 95 K CB -2.141 30.350 32.500 -0.014 0.000 1.321 95 K HN 0.416 nan 8.250 nan 0.000 0.461 96 K N 1.192 121.573 120.400 -0.032 0.000 2.156 96 K HA 0.339 4.659 4.320 -0.000 0.000 0.271 96 K C -2.580 173.978 176.600 -0.071 0.000 0.995 96 K CA -2.122 54.138 56.287 -0.045 0.000 0.890 96 K CB 1.322 33.795 32.500 -0.045 0.000 1.073 96 K HN -0.268 nan 8.250 nan 0.000 0.454 97 P HA 0.001 nan 4.420 nan 0.000 0.271 97 P C -0.954 176.245 177.300 -0.169 0.000 1.216 97 P CA -0.458 62.585 63.100 -0.096 0.000 0.776 97 P CB 0.683 32.343 31.700 -0.068 0.000 0.881 98 V N 3.982 123.736 119.914 -0.266 0.000 2.485 98 V HA -0.013 4.106 4.120 -0.000 0.000 0.287 98 V C 1.009 176.948 176.094 -0.259 0.000 1.022 98 V CA 0.105 62.099 62.300 -0.509 0.000 1.067 98 V CB -0.306 31.003 31.823 -0.855 0.000 0.967 98 V HN 0.501 nan 8.190 nan 0.000 0.479 99 K N 5.266 125.569 120.400 -0.161 0.000 2.382 99 K HA 0.045 4.364 4.320 -0.000 0.000 0.275 99 K C 0.774 177.466 176.600 0.153 0.000 1.009 99 K CA -0.075 56.220 56.287 0.013 0.000 0.970 99 K CB 0.115 32.657 32.500 0.070 0.000 0.934 99 K HN 0.803 nan 8.250 nan 0.000 0.479 100 N N 1.595 120.364 118.700 0.115 0.000 2.721 100 N HA -0.207 4.532 4.740 -0.000 0.000 0.249 100 N C 0.638 176.235 175.510 0.146 0.000 1.072 100 N CA 0.833 53.949 53.050 0.111 0.000 0.710 100 N CB -1.582 36.976 38.487 0.119 0.000 0.993 100 N HN 0.454 nan 8.380 nan 0.000 0.547 101 V N 0.864 120.810 119.914 0.054 0.000 2.594 101 V HA -0.263 3.857 4.120 -0.000 0.000 0.253 101 V C 2.206 178.196 176.094 -0.174 0.000 1.069 101 V CA 2.630 64.886 62.300 -0.073 0.000 1.082 101 V CB -0.077 31.624 31.823 -0.204 0.000 0.680 101 V HN 0.495 nan 8.190 nan 0.000 0.469 102 D N -0.198 120.131 120.400 -0.117 0.000 2.117 102 D HA -0.242 4.398 4.640 -0.000 0.000 0.197 102 D C 2.042 178.278 176.300 -0.107 0.000 0.987 102 D CA 1.966 55.892 54.000 -0.122 0.000 0.829 102 D CB -0.626 40.127 40.800 -0.079 0.000 0.961 102 D HN 0.508 nan 8.370 nan 0.000 0.460 103 L N -1.237 119.926 121.223 -0.100 0.000 2.044 103 L HA -0.022 4.318 4.340 -0.000 0.000 0.205 103 L C 2.822 179.640 176.870 -0.088 0.000 1.075 103 L CA 0.919 55.677 54.840 -0.136 0.000 0.747 103 L CB -0.654 41.270 42.059 -0.224 0.000 0.903 103 L HN 0.053 nan 8.230 nan 0.000 0.435 104 W N 1.022 122.314 121.300 -0.014 0.000 2.321 104 W HA -0.221 4.438 4.660 -0.001 0.000 0.306 104 W C 2.684 179.197 176.519 -0.010 0.000 1.217 104 W CA 0.977 58.368 57.345 0.077 0.000 1.257 104 W CB -0.134 29.457 29.460 0.219 0.000 1.145 104 W HN 0.013 nan 8.180 nan 0.000 0.509 105 K N -0.030 120.315 120.400 -0.092 0.000 2.026 105 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 105 K C 2.052 178.675 176.600 0.038 0.000 1.048 105 K CA 1.367 57.558 56.287 -0.161 0.000 0.929 105 K CB -0.417 31.849 32.500 -0.390 0.000 0.713 105 K HN 0.086 nan 8.250 nan 0.000 0.439 106 R N 0.890 121.392 120.500 0.004 0.000 2.091 106 R HA -0.167 4.172 4.340 -0.000 0.000 0.238 106 R C 2.366 178.712 176.300 0.077 0.000 1.136 106 R CA 1.251 57.365 56.100 0.022 0.000 0.959 106 R CB -0.276 30.013 30.300 -0.018 0.000 0.856 106 R HN 0.095 nan 8.270 nan 0.000 0.437 107 L N 1.312 122.604 121.223 0.115 0.000 1.994 107 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 107 L C 2.012 179.033 176.870 0.252 0.000 1.071 107 L CA 2.131 57.076 54.840 0.175 0.000 0.745 107 L CB -0.830 41.354 42.059 0.208 0.000 0.892 107 L HN 0.247 nan 8.230 nan 0.000 0.431 108 D N -0.571 120.027 120.400 0.328 0.000 2.116 108 D HA -0.275 4.365 4.640 -0.000 0.000 0.193 108 D C 1.901 178.346 176.300 0.241 0.000 0.998 108 D CA 1.614 55.819 54.000 0.341 0.000 0.836 108 D CB 0.245 41.325 40.800 0.465 0.000 0.951 108 D HN 0.500 nan 8.370 nan 0.000 0.449 109 A N 0.994 123.927 122.820 0.189 0.000 1.902 109 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 109 A C 2.452 180.102 177.584 0.111 0.000 1.181 109 A CA 2.383 54.499 52.037 0.131 0.000 0.623 109 A CB -0.790 18.266 19.000 0.093 0.000 0.818 109 A HN 0.379 nan 8.150 nan 0.000 0.443 110 A N -0.147 122.745 122.820 0.120 0.000 1.898 110 A HA 0.008 4.327 4.320 -0.000 0.000 0.216 110 A C 2.136 179.816 177.584 0.160 0.000 1.181 110 A CA 1.381 53.489 52.037 0.118 0.000 0.620 110 A CB -0.623 18.437 19.000 0.099 0.000 0.819 110 A HN 0.483 nan 8.150 nan 0.000 0.442 111 L N -0.547 120.792 121.223 0.194 0.000 2.042 111 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 111 L C 2.704 179.664 176.870 0.150 0.000 1.076 111 L CA 1.169 56.138 54.840 0.215 0.000 0.749 111 L CB -0.983 41.269 42.059 0.322 0.000 0.893 111 L HN 0.473 nan 8.230 nan 0.000 0.432 112 G N -0.130 108.745 108.800 0.126 0.000 2.535 112 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 112 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 112 G C 1.649 176.557 174.900 0.012 0.000 1.122 112 G CA 0.151 45.301 45.100 0.083 0.000 0.769 112 G HN 0.357 nan 8.290 nan 0.000 0.549 113 R N -0.384 120.061 120.500 -0.091 0.000 2.310 113 R HA 0.192 4.532 4.340 -0.000 0.000 0.202 113 R C -0.083 175.780 176.300 -0.728 0.000 0.933 113 R CA 0.160 56.060 56.100 -0.335 0.000 1.054 113 R CB 0.141 30.175 30.300 -0.444 0.000 0.985 113 R HN 0.385 nan 8.270 nan 0.000 0.489 114 H N -0.513 118.505 119.070 -0.086 0.000 2.990 114 H HA 0.218 4.774 4.556 -0.001 0.000 0.343 114 H C -1.111 174.092 175.328 -0.208 0.000 1.270 114 H CA -0.949 54.888 56.048 -0.352 0.000 1.118 114 H CB 1.705 31.273 29.762 -0.323 0.000 1.861 114 H HN -0.201 nan 8.280 nan 0.000 0.544 115 K N 2.213 122.526 120.400 -0.145 0.000 2.264 115 K HA 0.419 4.739 4.320 -0.000 0.000 0.277 115 K C -0.910 175.617 176.600 -0.122 0.000 1.067 115 K CA -0.255 56.003 56.287 -0.048 0.000 0.900 115 K CB -0.000 32.500 32.500 0.000 0.000 1.124 115 K HN 0.385 nan 8.250 nan 0.000 0.469 116 I N 3.967 124.457 120.570 -0.134 0.000 2.441 116 I HA 0.273 4.442 4.170 -0.000 0.000 0.295 116 I C -0.360 175.565 176.117 -0.320 0.000 0.994 116 I CA -0.887 60.221 61.300 -0.321 0.000 1.144 116 I CB 1.855 39.553 38.000 -0.503 0.000 1.314 116 I HN 0.492 nan 8.210 nan 0.000 0.445 117 K N 6.445 126.603 120.400 -0.403 0.000 2.449 117 K HA 0.318 4.637 4.320 -0.000 0.000 0.257 117 K C -1.585 174.738 176.600 -0.461 0.000 0.989 117 K CA -0.498 55.613 56.287 -0.294 0.000 0.916 117 K CB 0.785 33.163 32.500 -0.203 0.000 1.136 117 K HN 0.419 nan 8.250 nan 0.000 0.439 118 W N 2.720 123.795 121.300 -0.375 0.000 2.238 118 W HA 0.158 4.818 4.660 -0.001 0.000 0.321 118 W C 0.188 176.202 176.519 -0.842 0.000 1.293 118 W CA -0.219 56.694 57.345 -0.720 0.000 1.204 118 W CB 0.846 29.690 29.460 -1.027 0.000 1.167 118 W HN 0.557 nan 8.180 nan 0.000 0.553 119 E N 3.377 123.209 120.200 -0.613 0.000 2.267 119 E HA 0.259 4.609 4.350 -0.000 0.000 0.248 119 E C -1.563 174.830 176.600 -0.345 0.000 0.899 119 E CA -0.683 55.463 56.400 -0.424 0.000 0.764 119 E CB 0.353 29.926 29.700 -0.212 0.000 1.227 119 E HN 0.433 nan 8.360 nan 0.000 0.421 120 W N 5.666 127.004 121.300 0.063 0.000 2.437 120 W HA 0.319 4.978 4.660 -0.000 0.000 0.312 120 W C 0.168 176.661 176.519 -0.044 0.000 1.242 120 W CA -1.057 56.290 57.345 0.004 0.000 1.340 120 W CB 0.661 30.112 29.460 -0.015 0.000 1.327 120 W HN 0.251 nan 8.180 nan 0.000 0.476 121 V N 1.193 121.155 119.914 0.080 0.000 2.716 121 V HA 0.378 4.498 4.120 -0.000 0.000 0.304 121 V C 1.083 177.140 176.094 -0.063 0.000 1.053 121 V CA -1.132 61.089 62.300 -0.133 0.000 0.984 121 V CB 2.002 33.428 31.823 -0.662 0.000 1.021 121 V HN 0.740 nan 8.190 nan 0.000 0.467 122 K N 2.151 122.556 120.400 0.009 0.000 2.025 122 K HA 0.236 4.556 4.320 -0.000 0.000 0.207 122 K C 0.844 177.466 176.600 0.038 0.000 1.049 122 K CA 1.639 57.963 56.287 0.062 0.000 0.933 122 K CB -0.204 32.375 32.500 0.132 0.000 0.714 122 K HN 1.144 nan 8.250 nan 0.000 0.438 123 G N -2.433 106.413 108.800 0.078 0.000 2.435 123 G HA2 0.094 4.054 3.960 -0.000 0.000 0.296 123 G HA3 0.094 4.054 3.960 -0.000 0.000 0.296 123 G C -0.492 174.560 174.900 0.253 0.000 1.240 123 G CA -0.488 44.660 45.100 0.080 0.000 0.872 123 G HN 0.255 nan 8.290 nan 0.000 0.480 124 H N 0.105 119.252 119.070 0.128 0.000 2.428 124 H HA 0.246 4.802 4.556 -0.001 0.000 0.296 124 H C 2.005 177.418 175.328 0.142 0.000 1.062 124 H CA 0.403 56.531 56.048 0.132 0.000 1.350 124 H CB 0.205 30.014 29.762 0.079 0.000 1.403 124 H HN 0.518 nan 8.280 nan 0.000 0.533 125 A N 1.019 123.988 122.820 0.249 0.000 2.515 125 A HA 0.311 4.631 4.320 -0.000 0.000 0.263 125 A C 1.427 179.054 177.584 0.070 0.000 1.096 125 A CA 0.740 52.858 52.037 0.135 0.000 0.769 125 A CB -0.766 18.296 19.000 0.104 0.000 1.040 125 A HN 0.634 nan 8.150 nan 0.000 0.505 126 G N 2.178 110.945 108.800 -0.055 0.000 2.143 126 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.249 126 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.249 126 G C 0.031 174.588 174.900 -0.573 0.000 0.981 126 G CA 0.435 45.371 45.100 -0.273 0.000 0.665 126 G HN 1.165 nan 8.290 nan 0.000 0.528 127 H N -0.805 118.277 119.070 0.020 0.000 2.538 127 H HA 0.241 4.797 4.556 -0.000 0.000 0.239 127 H C -1.920 173.356 175.328 -0.087 0.000 1.401 127 H CA -0.968 55.075 56.048 -0.010 0.000 1.499 127 H CB 1.567 31.368 29.762 0.065 0.000 1.624 127 H HN 0.130 nan 8.280 nan 0.000 0.524 128 P HA -0.193 nan 4.420 nan 0.000 0.214 128 P C 1.280 178.457 177.300 -0.204 0.000 1.163 128 P CA 1.439 64.459 63.100 -0.133 0.000 0.889 128 P CB 0.627 32.244 31.700 -0.137 0.000 0.790 129 E N -0.675 119.315 120.200 -0.351 0.000 2.118 129 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 129 E C 1.731 178.188 176.600 -0.238 0.000 0.992 129 E CA 1.444 57.566 56.400 -0.464 0.000 0.804 129 E CB -0.966 27.969 29.700 -1.275 0.000 0.741 129 E HN 0.364 nan 8.360 nan 0.000 0.458 130 N N 0.409 119.027 118.700 -0.137 0.000 2.188 130 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 130 N C 1.594 176.970 175.510 -0.222 0.000 1.018 130 N CA 1.087 54.139 53.050 0.005 0.000 0.858 130 N CB -0.018 38.564 38.487 0.158 0.000 0.989 130 N HN 0.195 nan 8.380 nan 0.000 0.426 131 E N 0.598 120.535 120.200 -0.438 0.000 2.150 131 E HA -0.107 4.242 4.350 -0.000 0.000 0.193 131 E C 1.914 178.299 176.600 -0.357 0.000 0.985 131 E CA 0.613 56.524 56.400 -0.815 0.000 0.814 131 E CB 0.161 29.571 29.700 -0.484 0.000 0.752 131 E HN 0.201 nan 8.360 nan 0.000 0.466 132 R N -0.370 120.008 120.500 -0.203 0.000 2.073 132 R HA -0.069 4.270 4.340 -0.000 0.000 0.229 132 R C 2.386 178.657 176.300 -0.048 0.000 1.120 132 R CA 1.514 57.550 56.100 -0.106 0.000 0.967 132 R CB -0.330 29.916 30.300 -0.090 0.000 0.862 132 R HN 0.252 nan 8.270 nan 0.000 0.436 133 C N 0.236 119.526 119.300 -0.017 0.000 2.413 133 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 133 C C 2.222 177.252 174.990 0.067 0.000 1.265 133 C CA 1.074 60.133 59.018 0.069 0.000 1.752 133 C CB -0.855 26.965 27.740 0.133 0.000 1.998 133 C HN 0.609 nan 8.230 nan 0.000 0.489 134 D N 0.419 120.839 120.400 0.033 0.000 2.144 134 D HA -0.167 4.472 4.640 -0.000 0.000 0.199 134 D C 2.140 178.473 176.300 0.055 0.000 0.984 134 D CA 1.429 55.484 54.000 0.091 0.000 0.834 134 D CB -0.232 40.676 40.800 0.179 0.000 0.955 134 D HN 0.617 nan 8.370 nan 0.000 0.465 135 E N -0.597 119.608 120.200 0.008 0.000 2.072 135 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 135 E C 2.226 178.829 176.600 0.005 0.000 0.982 135 E CA 0.509 56.911 56.400 0.004 0.000 0.803 135 E CB -0.062 29.628 29.700 -0.018 0.000 0.755 135 E HN 0.334 nan 8.360 nan 0.000 0.453 136 L N 0.424 121.652 121.223 0.009 0.000 2.083 136 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 136 L C 2.622 179.487 176.870 -0.009 0.000 1.083 136 L CA 1.051 55.892 54.840 0.002 0.000 0.752 136 L CB -0.483 41.592 42.059 0.026 0.000 0.899 136 L HN 0.228 nan 8.230 nan 0.000 0.433 137 A N 0.269 123.102 122.820 0.022 0.000 1.858 137 A HA -0.266 4.053 4.320 -0.000 0.000 0.216 137 A C 2.419 180.007 177.584 0.006 0.000 1.190 137 A CA 1.948 53.997 52.037 0.020 0.000 0.617 137 A CB -0.613 18.434 19.000 0.078 0.000 0.827 137 A HN 0.366 nan 8.150 nan 0.000 0.443 138 R N -0.322 120.189 120.500 0.019 0.000 2.083 138 R HA -0.139 4.200 4.340 -0.000 0.000 0.237 138 R C 2.301 178.598 176.300 -0.006 0.000 1.137 138 R CA 1.755 57.863 56.100 0.013 0.000 0.951 138 R CB -0.521 29.791 30.300 0.021 0.000 0.851 138 R HN 0.419 nan 8.270 nan 0.000 0.434 139 A N 0.693 123.504 122.820 -0.015 0.000 1.883 139 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 139 A C 2.411 179.970 177.584 -0.042 0.000 1.186 139 A CA 1.983 54.005 52.037 -0.026 0.000 0.624 139 A CB -0.995 17.987 19.000 -0.030 0.000 0.822 139 A HN 0.598 nan 8.150 nan 0.000 0.444 140 A N -0.340 122.443 122.820 -0.061 0.000 1.902 140 A HA 0.186 4.505 4.320 -0.000 0.000 0.217 140 A C 2.491 180.034 177.584 -0.068 0.000 1.181 140 A CA 2.044 54.025 52.037 -0.092 0.000 0.623 140 A CB -1.011 17.894 19.000 -0.158 0.000 0.818 140 A HN 1.144 nan 8.150 nan 0.000 0.443 141 A N -1.119 121.679 122.820 -0.036 0.000 2.019 141 A HA -0.081 4.238 4.320 -0.000 0.000 0.219 141 A C 2.067 179.643 177.584 -0.013 0.000 1.164 141 A CA 1.761 53.792 52.037 -0.011 0.000 0.644 141 A CB -0.442 18.563 19.000 0.009 0.000 0.805 141 A HN 0.425 nan 8.150 nan 0.000 0.449 142 M N -0.621 118.968 119.600 -0.018 0.000 2.319 142 M HA 0.009 4.489 4.480 -0.000 0.000 0.265 142 M C 0.158 176.445 176.300 -0.022 0.000 1.068 142 M CA 1.307 56.598 55.300 -0.016 0.000 1.118 142 M CB -0.643 31.948 32.600 -0.015 0.000 1.395 142 M HN 0.275 nan 8.290 nan 0.000 0.435 143 K N 0.595 120.975 120.400 -0.034 0.000 3.146 143 K HA 0.268 4.588 4.320 -0.000 0.000 0.168 143 K C -2.489 174.075 176.600 -0.059 0.000 1.075 143 K CA -1.166 55.097 56.287 -0.040 0.000 0.843 143 K CB 1.083 33.559 32.500 -0.040 0.000 1.002 143 K HN 0.031 nan 8.250 nan 0.000 0.597 144 P HA 0.030 nan 4.420 nan 0.000 0.268 144 P C -0.416 176.824 177.300 -0.099 0.000 1.204 144 P CA -0.079 62.967 63.100 -0.091 0.000 0.768 144 P CB 1.098 32.769 31.700 -0.050 0.000 0.842 145 K N 1.725 122.034 120.400 -0.152 0.000 2.438 145 K HA 0.287 4.607 4.320 -0.000 0.000 0.206 145 K C 0.533 177.046 176.600 -0.145 0.000 1.081 145 K CA -0.049 56.165 56.287 -0.121 0.000 1.053 145 K CB 0.553 32.992 32.500 -0.103 0.000 0.908 145 K HN 0.422 nan 8.250 nan 0.000 0.556 146 L N 0.995 122.064 121.223 -0.257 0.000 2.304 146 L HA 0.425 4.765 4.340 -0.000 0.000 0.268 146 L C -0.319 176.501 176.870 -0.083 0.000 1.010 146 L CA -0.941 53.745 54.840 -0.257 0.000 0.813 146 L CB 1.649 43.355 42.059 -0.588 0.000 1.315 146 L HN -0.047 nan 8.230 nan 0.000 0.445 147 E N 0.196 120.452 120.200 0.094 0.000 2.222 147 E HA 0.157 4.507 4.350 -0.000 0.000 0.267 147 E C -1.392 175.438 176.600 0.382 0.000 0.884 147 E CA -0.650 55.879 56.400 0.214 0.000 0.764 147 E CB 2.341 32.117 29.700 0.126 0.000 1.169 147 E HN 0.347 nan 8.360 nan 0.000 0.413 148 D N 2.432 123.058 120.400 0.376 0.000 2.522 148 D HA 0.003 4.642 4.640 -0.000 0.000 0.218 148 D C 1.075 177.469 176.300 0.158 0.000 1.149 148 D CA -0.106 54.013 54.000 0.199 0.000 0.981 148 D CB 0.311 41.103 40.800 -0.014 0.000 1.041 148 D HN 0.488 nan 8.370 nan 0.000 0.518 149 T N -0.761 113.872 114.554 0.131 0.000 2.897 149 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 149 T C 1.853 176.587 174.700 0.056 0.000 1.084 149 T CA 0.921 63.072 62.100 0.085 0.000 1.123 149 T CB -0.155 68.753 68.868 0.065 0.000 0.865 149 T HN 0.275 nan 8.240 nan 0.000 0.496 150 G N -0.572 108.258 108.800 0.051 0.000 2.744 150 G HA2 0.155 4.115 3.960 -0.000 0.000 0.211 150 G HA3 0.155 4.115 3.960 -0.000 0.000 0.211 150 G C 0.310 175.248 174.900 0.063 0.000 1.143 150 G CA -0.280 44.836 45.100 0.027 0.000 0.788 150 G HN 0.685 nan 8.290 nan 0.000 0.534 151 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 151 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 151 Y CA 0.000 58.078 58.100 -0.037 0.000 1.940 151 Y CB 0.000 38.437 38.460 -0.038 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758