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 2zfo_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 0.000 176.476 176.600 -0.206 0.000 1.382 1 E CA 0.000 56.310 56.400 -0.149 0.000 0.976 1 E CB 0.000 29.617 29.700 -0.138 0.000 0.812 2 C N 1.262 120.430 119.300 -0.221 0.000 2.566 2 C HA 0.383 4.843 4.460 0.001 0.000 0.393 2 C C 0.729 175.594 174.990 -0.208 0.000 1.309 2 C CA 0.338 59.198 59.018 -0.263 0.000 1.801 2 C CB -0.657 26.970 27.740 -0.188 0.000 2.493 2 C HN 0.838 nan 8.230 nan 0.000 0.575 3 c N 4.998 123.509 118.600 -0.149 0.000 3.547 3 c HA -0.091 4.480 4.570 0.001 0.000 0.299 3 c C 1.008 174.999 174.090 -0.165 0.000 1.148 3 c CA 0.672 56.935 56.329 -0.110 0.000 2.364 3 c CB -2.628 39.802 42.510 -0.132 0.000 1.453 3 c HN 1.195 nan 8.230 nan 0.000 0.549 4 S N 3.002 118.629 115.700 -0.122 0.000 2.641 4 S HA 0.368 4.838 4.470 0.001 0.000 0.261 4 S C 1.169 175.707 174.600 -0.103 0.000 1.257 4 S CA 0.272 58.403 58.200 -0.114 0.000 0.983 4 S CB 0.680 63.829 63.200 -0.084 0.000 0.990 4 S HN 0.976 nan 8.310 nan 0.000 0.572 5 R N 0.186 120.632 120.500 -0.090 0.000 2.096 5 R HA -0.051 4.289 4.340 0.001 0.000 0.235 5 R C 2.243 178.500 176.300 -0.071 0.000 1.127 5 R CA 1.661 57.714 56.100 -0.079 0.000 0.968 5 R CB -1.334 28.928 30.300 -0.064 0.000 0.861 5 R HN 0.845 nan 8.270 nan 0.000 0.440 6 G N 0.528 109.292 108.800 -0.059 0.000 2.418 6 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 6 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 6 G C 0.874 175.735 174.900 -0.064 0.000 1.158 6 G CA 0.972 46.041 45.100 -0.051 0.000 0.771 6 G HN 0.340 nan 8.290 nan 0.000 0.545 7 D N 1.181 121.548 120.400 -0.054 0.000 2.097 7 D HA -0.055 4.585 4.640 0.001 0.000 0.195 7 D C 2.862 179.084 176.300 -0.130 0.000 0.989 7 D CA 1.306 55.272 54.000 -0.057 0.000 0.827 7 D CB -0.584 40.212 40.800 -0.007 0.000 0.966 7 D HN 0.292 nan 8.370 nan 0.000 0.456 8 A N 1.235 123.978 122.820 -0.127 0.000 1.883 8 A HA -0.239 4.081 4.320 0.001 0.000 0.217 8 A C 2.096 179.596 177.584 -0.141 0.000 1.186 8 A CA 1.719 53.666 52.037 -0.150 0.000 0.624 8 A CB -0.647 18.280 19.000 -0.122 0.000 0.822 8 A HN 0.226 nan 8.150 nan 0.000 0.444 9 E N -0.881 119.255 120.200 -0.107 0.000 2.085 9 E HA -0.144 4.206 4.350 0.001 0.000 0.194 9 E C 1.961 178.502 176.600 -0.098 0.000 0.994 9 E CA 1.275 57.624 56.400 -0.085 0.000 0.801 9 E CB -0.294 29.366 29.700 -0.066 0.000 0.743 9 E HN 0.401 nan 8.360 nan 0.000 0.453 10 V N 0.426 120.252 119.914 -0.147 0.000 2.453 10 V HA -0.162 3.959 4.120 0.001 0.000 0.247 10 V C 2.114 178.130 176.094 -0.131 0.000 1.048 10 V CA 1.064 63.253 62.300 -0.185 0.000 1.049 10 V CB 0.148 31.735 31.823 -0.393 0.000 0.672 10 V HN 0.088 nan 8.190 nan 0.000 0.457 11 V N 0.259 120.015 119.914 -0.263 0.000 2.295 11 V HA -0.252 3.868 4.120 0.001 0.000 0.246 11 V C 2.273 178.247 176.094 -0.201 0.000 1.049 11 V CA 2.604 64.586 62.300 -0.531 0.000 1.024 11 V CB -0.454 30.830 31.823 -0.897 0.000 0.648 11 V HN 0.508 nan 8.190 nan 0.000 0.447 12 I N -0.218 120.282 120.570 -0.117 0.000 2.179 12 I HA -0.251 3.920 4.170 0.001 0.000 0.242 12 I C 2.729 178.943 176.117 0.163 0.000 1.088 12 I CA 1.861 63.186 61.300 0.043 0.000 1.357 12 I CB -0.470 37.533 38.000 0.005 0.000 1.051 12 I HN 0.326 nan 8.210 nan 0.000 0.409 13 S N 0.441 116.200 115.700 0.098 0.000 2.356 13 S HA -0.229 4.241 4.470 0.001 0.000 0.223 13 S C 1.922 176.635 174.600 0.187 0.000 1.032 13 S CA 1.720 59.988 58.200 0.113 0.000 1.005 13 S CB -0.222 63.010 63.200 0.054 0.000 0.867 13 S HN 0.433 nan 8.310 nan 0.000 0.449 14 E N 0.061 120.421 120.200 0.265 0.000 2.047 14 E HA -0.144 4.206 4.350 0.001 0.000 0.191 14 E C 1.865 178.744 176.600 0.466 0.000 0.987 14 E CA 1.108 57.732 56.400 0.372 0.000 0.799 14 E CB -0.388 29.645 29.700 0.555 0.000 0.752 14 E HN 0.753 nan 8.360 nan 0.000 0.449 15 W N 2.410 123.984 121.300 0.456 0.000 2.333 15 W HA -0.222 4.438 4.660 -0.000 0.000 0.316 15 W C 0.918 177.617 176.519 0.300 0.000 1.215 15 W CA 1.502 59.129 57.345 0.470 0.000 1.278 15 W CB -0.131 29.596 29.460 0.445 0.000 1.154 15 W HN 0.037 nan 8.180 nan 0.000 0.486 16 D N -0.016 120.558 120.400 0.290 0.000 2.309 16 D HA -0.206 4.434 4.640 0.001 0.000 0.212 16 D C 2.008 178.321 176.300 0.021 0.000 0.968 16 D CA 1.252 55.321 54.000 0.114 0.000 0.882 16 D CB -0.460 40.442 40.800 0.169 0.000 0.918 16 D HN 0.442 nan 8.370 nan 0.000 0.503 17 Q N 0.081 119.905 119.800 0.039 0.000 2.245 17 Q HA -0.048 4.292 4.340 0.001 0.000 0.201 17 Q C 1.701 177.640 176.000 -0.101 0.000 0.955 17 Q CA 0.662 56.461 55.803 -0.006 0.000 0.870 17 Q CB 0.440 29.201 28.738 0.038 0.000 0.945 17 Q HN 0.081 nan 8.270 nan 0.000 0.461 18 V N -0.218 119.590 119.914 -0.177 0.000 2.500 18 V HA 0.042 4.162 4.120 0.001 0.000 0.243 18 V C 0.127 175.826 176.094 -0.658 0.000 1.039 18 V CA 0.894 62.955 62.300 -0.398 0.000 1.053 18 V CB 0.082 31.647 31.823 -0.430 0.000 0.695 18 V HN 0.145 nan 8.190 nan 0.000 0.463 19 F N 1.800 121.439 119.950 -0.519 0.000 2.445 19 F HA 0.561 5.088 4.527 0.000 0.000 0.348 19 F C -0.013 175.609 175.800 -0.298 0.000 1.125 19 F CA -0.950 56.743 58.000 -0.512 0.000 0.983 19 F CB 1.120 39.561 39.000 -0.931 0.000 1.198 19 F HN 0.317 nan 8.300 nan 0.000 0.436 20 N N 0.498 119.205 118.700 0.011 0.000 2.710 20 N HA 0.540 5.281 4.740 0.001 0.000 0.257 20 N C -0.220 175.308 175.510 0.031 0.000 1.327 20 N CA -0.692 52.377 53.050 0.032 0.000 0.861 20 N CB 1.177 39.671 38.487 0.012 0.000 1.532 20 N HN 0.313 nan 8.380 nan 0.000 0.499 21 A N 0.177 123.019 122.820 0.037 0.000 2.125 21 A HA 0.145 4.465 4.320 0.001 0.000 0.219 21 A C 1.922 179.514 177.584 0.014 0.000 1.156 21 A CA 1.639 53.694 52.037 0.030 0.000 0.671 21 A CB -1.202 17.817 19.000 0.031 0.000 0.794 21 A HN 0.890 nan 8.150 nan 0.000 0.459 22 A N -0.870 121.953 122.820 0.005 0.000 2.119 22 A HA 0.268 4.588 4.320 0.001 0.000 0.216 22 A C 1.260 178.835 177.584 -0.014 0.000 1.152 22 A CA 0.307 52.342 52.037 -0.003 0.000 0.708 22 A CB -0.357 18.639 19.000 -0.006 0.000 0.805 22 A HN 0.555 nan 8.150 nan 0.000 0.460 23 M N -0.144 119.443 119.600 -0.022 0.000 2.226 23 M HA 0.389 4.869 4.480 0.001 0.000 0.324 23 M C 0.594 176.879 176.300 -0.025 0.000 1.112 23 M CA -0.276 55.001 55.300 -0.039 0.000 1.176 23 M CB 0.680 33.237 32.600 -0.073 0.000 1.430 23 M HN 0.254 nan 8.290 nan 0.000 0.462 24 A N 1.292 124.093 122.820 -0.032 0.000 2.477 24 A HA 0.400 4.721 4.320 0.001 0.000 0.246 24 A C 1.260 178.836 177.584 -0.014 0.000 1.078 24 A CA 0.071 52.095 52.037 -0.021 0.000 0.770 24 A CB -0.164 18.821 19.000 -0.024 0.000 1.011 24 A HN 1.067 nan 8.150 nan 0.000 0.494 25 G N 1.168 109.967 108.800 -0.002 0.000 2.442 25 G HA2 -0.253 3.707 3.960 0.001 0.000 0.219 25 G HA3 -0.253 3.707 3.960 0.001 0.000 0.219 25 G C 1.810 176.712 174.900 0.003 0.000 1.141 25 G CA 1.568 46.672 45.100 0.007 0.000 0.763 25 G HN 1.222 nan 8.290 nan 0.000 0.554 26 S N 0.634 116.331 115.700 -0.004 0.000 2.382 26 S HA -0.094 4.377 4.470 0.001 0.000 0.228 26 S C 2.431 177.023 174.600 -0.013 0.000 1.027 26 S CA 1.753 59.950 58.200 -0.005 0.000 0.991 26 S CB -0.425 62.771 63.200 -0.006 0.000 0.823 26 S HN 0.261 nan 8.310 nan 0.000 0.469 27 S N 1.982 117.663 115.700 -0.032 0.000 2.368 27 S HA -0.025 4.445 4.470 0.001 0.000 0.224 27 S C 1.941 176.496 174.600 -0.075 0.000 1.029 27 S CA 1.053 59.214 58.200 -0.065 0.000 0.988 27 S CB -0.367 62.776 63.200 -0.095 0.000 0.838 27 S HN 0.564 nan 8.310 nan 0.000 0.462 28 E N 1.578 121.760 120.200 -0.030 0.000 2.106 28 E HA -0.030 4.320 4.350 0.001 0.000 0.192 28 E C 2.148 178.828 176.600 0.132 0.000 0.984 28 E CA 0.813 57.259 56.400 0.078 0.000 0.806 28 E CB -0.355 29.442 29.700 0.162 0.000 0.750 28 E HN 0.377 nan 8.360 nan 0.000 0.458 29 S N 0.941 116.675 115.700 0.056 0.000 2.387 29 S HA -0.052 4.418 4.470 0.001 0.000 0.226 29 S C 2.104 176.732 174.600 0.047 0.000 1.026 29 S CA 0.839 59.061 58.200 0.037 0.000 0.972 29 S CB -0.064 63.140 63.200 0.007 0.000 0.814 29 S HN 0.381 nan 8.310 nan 0.000 0.477 30 A N 1.189 124.026 122.820 0.028 0.000 1.902 30 A HA -0.053 4.267 4.320 0.001 0.000 0.217 30 A C 2.308 179.918 177.584 0.043 0.000 1.181 30 A CA 1.547 53.600 52.037 0.027 0.000 0.623 30 A CB -0.856 18.140 19.000 -0.007 0.000 0.818 30 A HN 0.348 nan 8.150 nan 0.000 0.443 31 V N -0.140 119.788 119.914 0.023 0.000 2.307 31 V HA -0.137 3.983 4.120 0.001 0.000 0.245 31 V C 2.842 179.061 176.094 0.209 0.000 1.045 31 V CA 1.876 64.204 62.300 0.048 0.000 1.024 31 V CB -1.526 30.205 31.823 -0.154 0.000 0.651 31 V HN 0.598 nan 8.190 nan 0.000 0.449 32 G N -0.182 108.782 108.800 0.274 0.000 2.440 32 G HA2 -0.211 3.749 3.960 0.001 0.000 0.218 32 G HA3 -0.211 3.749 3.960 0.001 0.000 0.218 32 G C 1.677 176.724 174.900 0.245 0.000 1.154 32 G CA 1.253 46.511 45.100 0.264 0.000 0.767 32 G HN 0.374 nan 8.290 nan 0.000 0.552 33 V N 1.370 121.380 119.914 0.161 0.000 2.427 33 V HA -0.095 4.026 4.120 0.001 0.000 0.248 33 V C 3.286 179.529 176.094 0.249 0.000 1.051 33 V CA 1.900 64.326 62.300 0.210 0.000 1.048 33 V CB -0.631 31.292 31.823 0.166 0.000 0.666 33 V HN 0.484 nan 8.190 nan 0.000 0.456 34 A N -0.099 122.827 122.820 0.178 0.000 1.902 34 A HA -0.165 4.155 4.320 0.001 0.000 0.217 34 A C 2.166 179.840 177.584 0.150 0.000 1.181 34 A CA 1.807 53.929 52.037 0.142 0.000 0.623 34 A CB -0.495 18.557 19.000 0.087 0.000 0.818 34 A HN 0.499 nan 8.150 nan 0.000 0.443 35 I N -1.915 118.755 120.570 0.167 0.000 2.179 35 I HA -0.245 3.925 4.170 0.001 0.000 0.242 35 I C 2.222 178.362 176.117 0.039 0.000 1.088 35 I CA 1.370 62.731 61.300 0.102 0.000 1.357 35 I CB -0.350 37.716 38.000 0.111 0.000 1.051 35 I HN 0.298 nan 8.210 nan 0.000 0.409 36 F N 1.102 121.043 119.950 -0.014 0.000 2.216 36 F HA -0.232 4.295 4.527 0.001 0.000 0.300 36 F C 2.223 177.988 175.800 -0.059 0.000 1.085 36 F CA 1.458 59.380 58.000 -0.132 0.000 1.326 36 F CB -0.498 38.444 39.000 -0.097 0.000 1.027 36 F HN 0.113 nan 8.300 nan 0.000 0.497 37 D N -0.106 120.464 120.400 0.284 0.000 2.117 37 D HA -0.143 4.498 4.640 0.001 0.000 0.197 37 D C 2.372 178.776 176.300 0.174 0.000 0.987 37 D CA 1.434 55.608 54.000 0.290 0.000 0.829 37 D CB -0.596 40.333 40.800 0.214 0.000 0.961 37 D HN 0.234 nan 8.370 nan 0.000 0.460 38 A N 0.484 123.372 122.820 0.113 0.000 1.902 38 A HA -0.160 4.161 4.320 0.001 0.000 0.217 38 A C 2.103 179.721 177.584 0.057 0.000 1.181 38 A CA 1.056 53.137 52.037 0.073 0.000 0.623 38 A CB -0.971 18.067 19.000 0.062 0.000 0.818 38 A HN 0.267 nan 8.150 nan 0.000 0.443 39 F N -0.018 119.844 119.950 -0.146 0.000 2.102 39 F HA -0.157 4.370 4.527 0.001 0.000 0.298 39 F C 1.918 177.644 175.800 -0.124 0.000 1.105 39 F CA 1.552 59.417 58.000 -0.225 0.000 1.239 39 F CB -0.668 38.018 39.000 -0.523 0.000 0.991 39 F HN 0.230 nan 8.300 nan 0.000 0.474 40 F N 0.344 120.121 119.950 -0.289 0.000 2.171 40 F HA -0.169 4.359 4.527 0.001 0.000 0.300 40 F C 2.600 178.226 175.800 -0.290 0.000 1.090 40 F CA 0.744 58.519 58.000 -0.375 0.000 1.293 40 F CB -0.838 38.109 39.000 -0.089 0.000 1.013 40 F HN 0.145 nan 8.300 nan 0.000 0.486 41 A N 0.026 122.852 122.820 0.010 0.000 1.873 41 A HA -0.199 4.122 4.320 0.001 0.000 0.215 41 A C 2.270 179.776 177.584 -0.130 0.000 1.186 41 A CA 1.968 53.984 52.037 -0.036 0.000 0.616 41 A CB -1.077 17.925 19.000 0.005 0.000 0.823 41 A HN 0.387 nan 8.150 nan 0.000 0.442 42 S N -0.229 115.358 115.700 -0.188 0.000 2.436 42 S HA -0.076 4.395 4.470 0.001 0.000 0.228 42 S C 1.903 176.057 174.600 -0.743 0.000 1.014 42 S CA 1.434 59.441 58.200 -0.321 0.000 0.950 42 S CB -0.451 62.654 63.200 -0.157 0.000 0.784 42 S HN 0.859 nan 8.310 nan 0.000 0.504 43 S N 0.142 115.438 115.700 -0.673 0.000 2.492 43 S HA 0.449 4.919 4.470 0.001 0.000 0.218 43 S C 1.764 176.175 174.600 -0.315 0.000 1.016 43 S CA 0.622 58.440 58.200 -0.638 0.000 0.916 43 S CB -0.578 62.296 63.200 -0.543 0.000 0.791 43 S HN 1.447 nan 8.310 nan 0.000 0.513 44 G N 0.934 109.584 108.800 -0.250 0.000 2.168 44 G HA2 -0.251 3.709 3.960 0.001 0.000 0.263 44 G HA3 -0.251 3.709 3.960 0.001 0.000 0.263 44 G C 0.128 174.987 174.900 -0.069 0.000 0.977 44 G CA 0.265 45.290 45.100 -0.124 0.000 0.659 44 G HN 0.716 nan 8.290 nan 0.000 0.533 45 V N 1.108 120.969 119.914 -0.088 0.000 2.637 45 V HA 0.450 4.571 4.120 0.001 0.000 0.296 45 V C 1.331 177.518 176.094 0.155 0.000 1.046 45 V CA 0.619 62.963 62.300 0.073 0.000 1.066 45 V CB 1.609 33.519 31.823 0.145 0.000 0.968 45 V HN 0.640 nan 8.190 nan 0.000 0.483 46 S N 6.082 121.861 115.700 0.131 0.000 2.531 46 S HA 0.202 4.673 4.470 0.001 0.000 0.279 46 S C -1.371 173.303 174.600 0.123 0.000 1.305 46 S CA -0.976 57.254 58.200 0.049 0.000 1.058 46 S CB 1.012 64.230 63.200 0.031 0.000 0.899 46 S HN 0.599 nan 8.310 nan 0.000 0.493 47 P HA -0.075 nan 4.420 nan 0.000 0.220 47 P C 1.484 178.856 177.300 0.120 0.000 1.148 47 P CA 0.986 63.966 63.100 -0.201 0.000 0.803 47 P CB -0.064 31.197 31.700 -0.731 0.000 0.782 48 S N -1.286 114.432 115.700 0.030 0.000 2.500 48 S HA -0.169 4.302 4.470 0.001 0.000 0.239 48 S C 1.835 176.493 174.600 0.096 0.000 0.989 48 S CA 0.774 59.002 58.200 0.047 0.000 0.951 48 S CB -1.263 61.939 63.200 0.003 0.000 0.759 48 S HN 0.136 nan 8.310 nan 0.000 0.523 49 M N 0.049 119.733 119.600 0.140 0.000 2.394 49 M HA 0.211 4.691 4.480 0.001 0.000 0.264 49 M C -0.686 175.556 176.300 -0.096 0.000 1.073 49 M CA 0.934 56.233 55.300 -0.003 0.000 1.111 49 M CB -0.020 32.542 32.600 -0.063 0.000 1.401 49 M HN 0.243 nan 8.290 nan 0.000 0.448 50 F N 0.705 120.802 119.950 0.245 0.000 2.425 50 F HA 0.464 4.991 4.527 0.001 0.000 0.331 50 F C -2.087 173.844 175.800 0.219 0.000 1.085 50 F CA -2.698 55.476 58.000 0.291 0.000 1.028 50 F CB -0.040 39.270 39.000 0.516 0.000 1.177 50 F HN -0.140 nan 8.300 nan 0.000 0.487 51 P HA 0.184 nan 4.420 nan 0.000 0.268 51 P C 0.548 178.039 177.300 0.318 0.000 1.204 51 P CA 1.002 64.250 63.100 0.246 0.000 0.768 51 P CB 0.614 32.424 31.700 0.184 0.000 0.842 52 G N 2.810 111.733 108.800 0.205 0.000 2.176 52 G HA2 -0.185 3.775 3.960 0.001 0.000 0.253 52 G HA3 -0.185 3.775 3.960 0.001 0.000 0.253 52 G C 0.895 175.828 174.900 0.055 0.000 0.979 52 G CA 0.388 45.601 45.100 0.189 0.000 0.641 52 G HN 0.989 nan 8.290 nan 0.000 0.530 53 G N -0.226 108.608 108.800 0.056 0.000 2.296 53 G HA2 0.239 4.199 3.960 0.001 0.000 0.282 53 G HA3 0.239 4.199 3.960 0.001 0.000 0.282 53 G C 2.092 176.777 174.900 -0.359 0.000 1.014 53 G CA 1.145 46.202 45.100 -0.072 0.000 0.812 53 G HN 2.564 nan 8.290 nan 0.000 0.508 54 G N -0.992 107.252 108.800 -0.927 0.000 2.162 54 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 54 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 54 G C 0.223 174.533 174.900 -0.984 0.000 0.976 54 G CA 0.963 45.115 45.100 -1.581 0.000 0.655 54 G HN 1.421 nan 8.290 nan 0.000 0.533 55 D N 1.014 121.086 120.400 -0.547 0.000 2.336 55 D HA 0.452 5.092 4.640 0.001 0.000 0.249 55 D C 1.812 178.139 176.300 0.044 0.000 1.213 55 D CA 0.424 54.323 54.000 -0.168 0.000 0.870 55 D CB 0.668 41.423 40.800 -0.074 0.000 1.076 55 D HN 0.312 nan 8.370 nan 0.000 0.483 56 S N 3.215 118.979 115.700 0.108 0.000 2.537 56 S HA -0.114 4.357 4.470 0.001 0.000 0.240 56 S C 1.070 175.754 174.600 0.139 0.000 0.981 56 S CA 0.345 58.675 58.200 0.218 0.000 0.948 56 S CB -0.048 63.252 63.200 0.167 0.000 0.759 56 S HN 0.459 nan 8.310 nan 0.000 0.531 57 N N 1.833 120.587 118.700 0.091 0.000 2.236 57 N HA 0.112 4.853 4.740 0.001 0.000 0.196 57 N C -0.313 175.237 175.510 0.067 0.000 1.114 57 N CA 0.037 53.126 53.050 0.064 0.000 0.859 57 N CB -0.117 38.393 38.487 0.039 0.000 0.982 57 N HN 0.454 nan 8.380 nan 0.000 0.493 58 N N 1.920 120.678 118.700 0.097 0.000 2.419 58 N HA 0.151 4.891 4.740 0.001 0.000 0.264 58 N C -1.951 173.622 175.510 0.106 0.000 1.031 58 N CA -1.558 51.550 53.050 0.097 0.000 0.951 58 N CB 2.048 40.600 38.487 0.109 0.000 1.101 58 N HN -0.126 nan 8.380 nan 0.000 0.488 59 P HA -0.075 nan 4.420 nan 0.000 0.218 59 P C 0.468 177.794 177.300 0.044 0.000 1.148 59 P CA 1.163 64.289 63.100 0.043 0.000 0.822 59 P CB 0.521 32.240 31.700 0.031 0.000 0.784 60 E N -1.653 118.591 120.200 0.073 0.000 2.106 60 E HA -0.135 4.215 4.350 0.001 0.000 0.192 60 E C 1.639 178.303 176.600 0.108 0.000 0.984 60 E CA 0.881 57.330 56.400 0.081 0.000 0.806 60 E CB -1.126 28.633 29.700 0.098 0.000 0.750 60 E HN 0.226 nan 8.360 nan 0.000 0.458 61 F N 0.650 120.597 119.950 -0.006 0.000 2.163 61 F HA -0.013 4.515 4.527 0.001 0.000 0.297 61 F C 1.667 177.406 175.800 -0.102 0.000 1.094 61 F CA 0.990 58.966 58.000 -0.041 0.000 1.290 61 F CB -0.144 38.835 39.000 -0.035 0.000 1.017 61 F HN -0.048 nan 8.300 nan 0.000 0.483 62 L N -0.223 120.898 121.223 -0.171 0.000 2.083 62 L HA -0.187 4.153 4.340 0.001 0.000 0.209 62 L C 2.717 179.440 176.870 -0.245 0.000 1.083 62 L CA 1.200 55.886 54.840 -0.256 0.000 0.752 62 L CB -1.260 40.752 42.059 -0.079 0.000 0.899 62 L HN 0.222 nan 8.230 nan 0.000 0.433 63 A N -0.453 122.281 122.820 -0.143 0.000 1.969 63 A HA -0.242 4.078 4.320 0.001 0.000 0.218 63 A C 2.205 179.710 177.584 -0.131 0.000 1.169 63 A CA 1.556 53.534 52.037 -0.098 0.000 0.635 63 A CB -0.382 18.596 19.000 -0.037 0.000 0.810 63 A HN 0.381 nan 8.150 nan 0.000 0.445 64 Q N -0.015 119.674 119.800 -0.184 0.000 2.079 64 Q HA -0.083 4.257 4.340 0.001 0.000 0.200 64 Q C 1.815 177.630 176.000 -0.309 0.000 0.974 64 Q CA 2.111 57.819 55.803 -0.158 0.000 0.840 64 Q CB -0.587 28.109 28.738 -0.070 0.000 0.898 64 Q HN 0.312 nan 8.270 nan 0.000 0.430 65 V N 0.082 119.599 119.914 -0.662 0.000 2.343 65 V HA -0.235 3.886 4.120 0.001 0.000 0.247 65 V C 2.355 178.303 176.094 -0.243 0.000 1.051 65 V CA 1.847 63.720 62.300 -0.711 0.000 1.036 65 V CB -0.879 30.390 31.823 -0.922 0.000 0.654 65 V HN 0.476 nan 8.190 nan 0.000 0.451 66 S N -0.472 115.114 115.700 -0.191 0.000 2.370 66 S HA -0.224 4.246 4.470 0.001 0.000 0.226 66 S C 2.185 176.759 174.600 -0.044 0.000 1.033 66 S CA 1.655 59.805 58.200 -0.083 0.000 1.011 66 S CB -0.214 62.949 63.200 -0.061 0.000 0.852 66 S HN 0.564 nan 8.310 nan 0.000 0.457 67 R N 0.075 120.553 120.500 -0.037 0.000 2.073 67 R HA -0.040 4.301 4.340 0.001 0.000 0.234 67 R C 2.306 178.628 176.300 0.037 0.000 1.134 67 R CA 1.625 57.730 56.100 0.009 0.000 0.952 67 R CB -0.792 29.523 30.300 0.024 0.000 0.850 67 R HN 0.336 nan 8.270 nan 0.000 0.433 68 V N 0.721 120.675 119.914 0.066 0.000 2.295 68 V HA -0.214 3.907 4.120 0.001 0.000 0.246 68 V C 2.384 178.504 176.094 0.044 0.000 1.049 68 V CA 1.626 63.992 62.300 0.111 0.000 1.024 68 V CB -0.332 31.645 31.823 0.256 0.000 0.648 68 V HN 0.132 nan 8.190 nan 0.000 0.447 69 V N -0.508 119.424 119.914 0.030 0.000 2.407 69 V HA -0.242 3.878 4.120 0.001 0.000 0.248 69 V C 2.639 178.723 176.094 -0.016 0.000 1.055 69 V CA 2.273 64.557 62.300 -0.027 0.000 1.049 69 V CB -0.576 31.157 31.823 -0.151 0.000 0.662 69 V HN 0.609 nan 8.190 nan 0.000 0.455 70 S N 0.304 115.999 115.700 -0.008 0.000 2.383 70 S HA -0.107 4.363 4.470 0.001 0.000 0.227 70 S C 2.086 176.696 174.600 0.016 0.000 1.026 70 S CA 1.562 59.774 58.200 0.020 0.000 0.981 70 S CB -0.498 62.714 63.200 0.019 0.000 0.818 70 S HN 0.641 nan 8.310 nan 0.000 0.472 71 G N 0.720 109.524 108.800 0.007 0.000 2.418 71 G HA2 -0.053 3.907 3.960 0.001 0.000 0.217 71 G HA3 -0.053 3.907 3.960 0.001 0.000 0.217 71 G C 1.652 176.511 174.900 -0.068 0.000 1.158 71 G CA 0.919 46.016 45.100 -0.004 0.000 0.771 71 G HN 0.665 nan 8.290 nan 0.000 0.545 72 A N 0.907 123.659 122.820 -0.113 0.000 1.898 72 A HA -0.041 4.279 4.320 0.001 0.000 0.216 72 A C 2.039 179.417 177.584 -0.344 0.000 1.181 72 A CA 2.157 54.041 52.037 -0.255 0.000 0.620 72 A CB -0.570 18.240 19.000 -0.317 0.000 0.819 72 A HN 0.394 nan 8.150 nan 0.000 0.442 73 D N 0.009 120.323 120.400 -0.143 0.000 2.104 73 D HA -0.157 4.484 4.640 0.001 0.000 0.194 73 D C 1.662 177.958 176.300 -0.007 0.000 0.994 73 D CA 1.693 55.734 54.000 0.068 0.000 0.830 73 D CB -0.238 40.773 40.800 0.352 0.000 0.959 73 D HN 0.488 nan 8.370 nan 0.000 0.452 74 I N 0.198 120.760 120.570 -0.014 0.000 2.315 74 I HA -0.170 4.001 4.170 0.001 0.000 0.248 74 I C 2.475 178.558 176.117 -0.057 0.000 1.117 74 I CA 0.935 62.227 61.300 -0.015 0.000 1.404 74 I CB -0.290 37.706 38.000 -0.006 0.000 1.071 74 I HN 0.067 nan 8.210 nan 0.000 0.419 75 A N 1.099 123.856 122.820 -0.105 0.000 1.873 75 A HA -0.141 4.179 4.320 0.001 0.000 0.215 75 A C 2.308 179.807 177.584 -0.140 0.000 1.186 75 A CA 1.371 53.336 52.037 -0.120 0.000 0.616 75 A CB -0.774 18.128 19.000 -0.163 0.000 0.823 75 A HN 0.329 nan 8.150 nan 0.000 0.442 76 I N 0.210 120.631 120.570 -0.248 0.000 2.163 76 I HA -0.285 3.885 4.170 0.001 0.000 0.243 76 I C 2.003 178.029 176.117 -0.152 0.000 1.085 76 I CA 1.334 62.456 61.300 -0.295 0.000 1.347 76 I CB -0.436 37.193 38.000 -0.618 0.000 1.044 76 I HN 0.369 nan 8.210 nan 0.000 0.408 77 N N -0.080 118.573 118.700 -0.078 0.000 2.520 77 N HA -0.128 4.612 4.740 0.001 0.000 0.185 77 N C 1.599 177.101 175.510 -0.013 0.000 1.068 77 N CA 0.970 54.019 53.050 -0.002 0.000 0.911 77 N CB 0.044 38.566 38.487 0.057 0.000 0.961 77 N HN 0.182 nan 8.380 nan 0.000 0.446 78 S N 0.211 115.896 115.700 -0.026 0.000 2.557 78 S HA 0.262 4.732 4.470 0.001 0.000 0.223 78 S C 1.677 176.275 174.600 -0.003 0.000 0.969 78 S CA -0.390 57.803 58.200 -0.011 0.000 0.927 78 S CB 0.053 63.249 63.200 -0.007 0.000 0.806 78 S HN 0.187 nan 8.310 nan 0.000 0.489 79 L N 1.460 122.672 121.223 -0.019 0.000 2.265 79 L HA -0.052 4.288 4.340 0.001 0.000 0.215 79 L C 2.592 179.431 176.870 -0.051 0.000 1.117 79 L CA 1.613 56.445 54.840 -0.013 0.000 0.782 79 L CB -0.667 41.358 42.059 -0.056 0.000 0.914 79 L HN 0.497 nan 8.230 nan 0.000 0.441 80 T N -4.337 110.188 114.554 -0.048 0.000 3.148 80 T HA -0.028 4.322 4.350 0.001 0.000 0.253 80 T C 0.848 175.521 174.700 -0.044 0.000 1.134 80 T CA -0.017 62.050 62.100 -0.055 0.000 1.051 80 T CB -0.211 68.629 68.868 -0.046 0.000 0.959 80 T HN 0.108 nan 8.240 nan 0.000 0.525 81 N N 0.926 119.608 118.700 -0.029 0.000 2.682 81 N HA 0.276 5.017 4.740 0.001 0.000 0.252 81 N C 0.573 176.078 175.510 -0.008 0.000 1.081 81 N CA -0.470 52.568 53.050 -0.021 0.000 0.844 81 N CB 1.146 39.626 38.487 -0.012 0.000 1.167 81 N HN -0.100 nan 8.380 nan 0.000 0.523 82 R N 2.081 122.565 120.500 -0.026 0.000 2.096 82 R HA 0.035 4.375 4.340 0.001 0.000 0.235 82 R C 1.707 178.027 176.300 0.034 0.000 1.127 82 R CA 1.442 57.537 56.100 -0.008 0.000 0.968 82 R CB -0.961 29.298 30.300 -0.069 0.000 0.861 82 R HN 0.659 nan 8.270 nan 0.000 0.440 83 A N -0.361 122.466 122.820 0.011 0.000 1.883 83 A HA -0.165 4.156 4.320 0.001 0.000 0.217 83 A C 2.249 179.846 177.584 0.021 0.000 1.186 83 A CA 2.263 54.309 52.037 0.016 0.000 0.624 83 A CB -0.948 18.053 19.000 0.003 0.000 0.822 83 A HN 0.357 nan 8.150 nan 0.000 0.444 84 T N -1.225 113.337 114.554 0.014 0.000 2.746 84 T HA -0.184 4.167 4.350 0.001 0.000 0.267 84 T C 1.955 176.666 174.700 0.019 0.000 1.039 84 T CA 1.396 63.502 62.100 0.009 0.000 1.142 84 T CB -0.764 68.105 68.868 0.001 0.000 0.866 84 T HN 0.602 nan 8.240 nan 0.000 0.444 85 C N 1.745 121.071 119.300 0.043 0.000 2.429 85 C HA -0.117 4.343 4.460 0.001 0.000 0.277 85 C C 2.443 177.466 174.990 0.055 0.000 1.262 85 C CA 0.893 59.949 59.018 0.064 0.000 1.733 85 C CB -1.210 26.626 27.740 0.160 0.000 2.010 85 C HN 0.494 nan 8.230 nan 0.000 0.483 86 D N -0.100 120.357 120.400 0.095 0.000 2.123 86 D HA -0.113 4.528 4.640 0.001 0.000 0.196 86 D C 2.416 178.729 176.300 0.023 0.000 0.992 86 D CA 1.659 55.698 54.000 0.065 0.000 0.833 86 D CB -0.537 40.313 40.800 0.083 0.000 0.954 86 D HN 0.548 nan 8.370 nan 0.000 0.455 87 S N -0.344 115.371 115.700 0.023 0.000 2.368 87 S HA -0.069 4.401 4.470 0.001 0.000 0.224 87 S C 2.141 176.756 174.600 0.025 0.000 1.029 87 S CA 0.546 58.758 58.200 0.020 0.000 0.988 87 S CB -0.258 62.947 63.200 0.009 0.000 0.838 87 S HN 0.167 nan 8.310 nan 0.000 0.462 88 L N 1.030 122.257 121.223 0.007 0.000 2.012 88 L HA -0.109 4.231 4.340 0.001 0.000 0.210 88 L C 2.445 179.329 176.870 0.024 0.000 1.073 88 L CA 1.251 56.096 54.840 0.008 0.000 0.748 88 L CB -0.538 41.510 42.059 -0.018 0.000 0.891 88 L HN 0.352 nan 8.230 nan 0.000 0.431 89 L N -1.279 119.926 121.223 -0.029 0.000 2.083 89 L HA -0.201 4.140 4.340 0.001 0.000 0.209 89 L C 2.813 179.670 176.870 -0.021 0.000 1.083 89 L CA 1.159 55.957 54.840 -0.071 0.000 0.752 89 L CB -0.531 41.424 42.059 -0.173 0.000 0.899 89 L HN 0.255 nan 8.230 nan 0.000 0.433 90 S N -0.839 114.868 115.700 0.011 0.000 2.368 90 S HA -0.267 4.204 4.470 0.001 0.000 0.224 90 S C 2.037 176.675 174.600 0.063 0.000 1.029 90 S CA 1.454 59.671 58.200 0.028 0.000 0.988 90 S CB -0.218 63.003 63.200 0.035 0.000 0.838 90 S HN 0.571 nan 8.310 nan 0.000 0.462 91 H N 0.796 119.863 119.070 -0.005 0.000 2.353 91 H HA 0.099 4.655 4.556 0.001 0.000 0.300 91 H C 1.946 177.291 175.328 0.028 0.000 1.090 91 H CA 2.008 58.060 56.048 0.006 0.000 1.327 91 H CB -0.378 29.385 29.762 0.002 0.000 1.383 91 H HN 0.342 nan 8.280 nan 0.000 0.508 92 L N 0.223 121.507 121.223 0.102 0.000 2.083 92 L HA -0.203 4.137 4.340 0.001 0.000 0.209 92 L C 2.608 179.565 176.870 0.145 0.000 1.083 92 L CA 1.518 56.427 54.840 0.114 0.000 0.752 92 L CB -0.564 41.539 42.059 0.074 0.000 0.899 92 L HN 0.517 nan 8.230 nan 0.000 0.433 93 N N 0.279 119.005 118.700 0.043 0.000 2.058 93 N HA -0.229 4.511 4.740 0.001 0.000 0.191 93 N C 1.920 177.448 175.510 0.030 0.000 1.037 93 N CA 1.518 54.585 53.050 0.029 0.000 0.848 93 N CB 0.063 38.545 38.487 -0.008 0.000 1.021 93 N HN 0.313 nan 8.380 nan 0.000 0.422 94 A N 1.132 123.935 122.820 -0.027 0.000 1.892 94 A HA -0.218 4.103 4.320 0.001 0.000 0.218 94 A C 2.147 179.674 177.584 -0.095 0.000 1.188 94 A CA 1.537 53.534 52.037 -0.066 0.000 0.631 94 A CB -0.819 18.118 19.000 -0.104 0.000 0.822 94 A HN 0.541 nan 8.150 nan 0.000 0.447 95 Q N -1.532 118.177 119.800 -0.152 0.000 2.135 95 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 95 Q C 1.883 177.740 176.000 -0.240 0.000 0.981 95 Q CA 1.889 57.564 55.803 -0.213 0.000 0.856 95 Q CB -0.271 28.311 28.738 -0.261 0.000 0.902 95 Q HN 0.897 nan 8.270 nan 0.000 0.425 96 H N -0.498 118.531 119.070 -0.069 0.000 2.512 96 H HA 0.103 4.659 4.556 0.001 0.000 0.279 96 H C 1.755 177.061 175.328 -0.037 0.000 0.999 96 H CA 0.519 56.541 56.048 -0.044 0.000 1.283 96 H CB 0.262 30.004 29.762 -0.033 0.000 1.421 96 H HN 0.078 nan 8.280 nan 0.000 0.554 97 R N 0.219 120.743 120.500 0.040 0.000 2.120 97 R HA -0.001 4.339 4.340 0.001 0.000 0.234 97 R C 2.063 178.355 176.300 -0.014 0.000 1.123 97 R CA 1.002 57.111 56.100 0.014 0.000 0.975 97 R CB -0.083 30.217 30.300 0.001 0.000 0.866 97 R HN 0.267 nan 8.270 nan 0.000 0.446 98 A N 0.738 123.531 122.820 -0.045 0.000 2.206 98 A HA 0.068 4.388 4.320 0.001 0.000 0.211 98 A C 0.931 178.476 177.584 -0.065 0.000 1.158 98 A CA 0.375 52.378 52.037 -0.057 0.000 0.761 98 A CB -0.016 18.938 19.000 -0.077 0.000 0.801 98 A HN 0.101 nan 8.150 nan 0.000 0.473 99 I N 1.048 121.574 120.570 -0.072 0.000 2.312 99 I HA 0.141 4.311 4.170 0.001 0.000 0.290 99 I C -0.194 175.905 176.117 -0.030 0.000 1.008 99 I CA -0.335 60.921 61.300 -0.074 0.000 1.226 99 I CB 1.705 39.631 38.000 -0.123 0.000 1.371 99 I HN -0.055 nan 8.210 nan 0.000 0.468 100 S N 4.326 120.009 115.700 -0.027 0.000 2.549 100 S HA 0.351 4.822 4.470 0.001 0.000 0.283 100 S C 1.077 175.677 174.600 0.001 0.000 1.320 100 S CA 0.545 58.739 58.200 -0.009 0.000 1.058 100 S CB 1.010 64.204 63.200 -0.010 0.000 0.882 100 S HN 1.093 nan 8.310 nan 0.000 0.498 101 G N 1.610 110.422 108.800 0.020 0.000 2.176 101 G HA2 -0.223 3.737 3.960 0.001 0.000 0.232 101 G HA3 -0.223 3.737 3.960 0.001 0.000 0.232 101 G C -0.009 174.933 174.900 0.070 0.000 0.986 101 G CA -0.198 44.925 45.100 0.039 0.000 0.643 101 G HN 0.708 nan 8.290 nan 0.000 0.522 102 V N 2.857 122.816 119.914 0.076 0.000 2.385 102 V HA 0.606 4.726 4.120 0.001 0.000 0.269 102 V C 0.943 177.092 176.094 0.092 0.000 1.043 102 V CA 0.430 62.799 62.300 0.116 0.000 0.906 102 V CB 0.887 32.806 31.823 0.160 0.000 0.995 102 V HN 0.725 nan 8.190 nan 0.000 0.467 103 T N 1.667 116.282 114.554 0.102 0.000 2.945 103 T HA 0.527 4.877 4.350 0.001 0.000 0.286 103 T C 1.379 176.114 174.700 0.059 0.000 1.025 103 T CA 0.029 62.174 62.100 0.075 0.000 1.039 103 T CB 1.838 70.756 68.868 0.084 0.000 1.068 103 T HN 0.610 nan 8.240 nan 0.000 0.497 104 G N 0.379 109.197 108.800 0.030 0.000 2.442 104 G HA2 -0.023 3.937 3.960 0.001 0.000 0.219 104 G HA3 -0.023 3.937 3.960 0.001 0.000 0.219 104 G C 1.658 176.558 174.900 -0.001 0.000 1.141 104 G CA 0.764 45.865 45.100 0.001 0.000 0.763 104 G HN 1.097 nan 8.290 nan 0.000 0.554 105 A N 1.179 124.013 122.820 0.022 0.000 1.902 105 A HA 0.273 4.593 4.320 0.001 0.000 0.217 105 A C 2.830 180.453 177.584 0.066 0.000 1.181 105 A CA 2.240 54.277 52.037 -0.000 0.000 0.623 105 A CB -0.801 18.235 19.000 0.061 0.000 0.818 105 A HN 0.773 nan 8.150 nan 0.000 0.443 106 A N -0.526 122.415 122.820 0.200 0.000 1.902 106 A HA -0.012 4.308 4.320 0.001 0.000 0.217 106 A C 2.225 179.978 177.584 0.282 0.000 1.181 106 A CA 1.800 54.057 52.037 0.368 0.000 0.623 106 A CB -0.998 18.218 19.000 0.360 0.000 0.818 106 A HN 0.404 nan 8.150 nan 0.000 0.443 107 V N -0.330 119.639 119.914 0.090 0.000 2.332 107 V HA -0.250 3.871 4.120 0.001 0.000 0.248 107 V C 2.741 178.803 176.094 -0.053 0.000 1.055 107 V CA 2.523 64.797 62.300 -0.043 0.000 1.038 107 V CB -1.270 30.488 31.823 -0.108 0.000 0.651 107 V HN 0.606 nan 8.190 nan 0.000 0.450 108 T N -1.395 113.125 114.554 -0.057 0.000 2.746 108 T HA -0.194 4.156 4.350 0.001 0.000 0.267 108 T C 1.847 176.506 174.700 -0.069 0.000 1.039 108 T CA 1.536 63.576 62.100 -0.099 0.000 1.142 108 T CB -0.373 68.398 68.868 -0.161 0.000 0.866 108 T HN 0.526 nan 8.240 nan 0.000 0.444 109 H N 0.467 119.591 119.070 0.089 0.000 2.352 109 H HA 0.032 4.588 4.556 0.001 0.000 0.299 109 H C 2.346 177.766 175.328 0.154 0.000 1.097 109 H CA 1.026 57.157 56.048 0.139 0.000 1.311 109 H CB -0.565 29.315 29.762 0.197 0.000 1.377 109 H HN 0.262 nan 8.280 nan 0.000 0.504 110 L N 0.710 122.051 121.223 0.196 0.000 2.056 110 L HA -0.171 4.169 4.340 0.001 0.000 0.207 110 L C 2.753 179.542 176.870 -0.136 0.000 1.078 110 L CA 1.341 56.075 54.840 -0.176 0.000 0.749 110 L CB -0.272 41.346 42.059 -0.735 0.000 0.901 110 L HN 0.283 nan 8.230 nan 0.000 0.433 111 S N -1.057 114.583 115.700 -0.099 0.000 2.382 111 S HA -0.277 4.194 4.470 0.001 0.000 0.228 111 S C 1.779 176.382 174.600 0.004 0.000 1.027 111 S CA 1.333 59.492 58.200 -0.068 0.000 0.991 111 S CB -0.489 62.667 63.200 -0.073 0.000 0.823 111 S HN 0.585 nan 8.310 nan 0.000 0.469 112 Q N 0.826 120.641 119.800 0.025 0.000 2.230 112 Q HA 0.194 4.534 4.340 0.001 0.000 0.202 112 Q C 2.527 178.558 176.000 0.052 0.000 0.963 112 Q CA 1.037 56.871 55.803 0.051 0.000 0.866 112 Q CB -0.421 28.352 28.738 0.058 0.000 0.931 112 Q HN 0.793 nan 8.270 nan 0.000 0.452 113 A N 0.932 123.782 122.820 0.050 0.000 1.929 113 A HA -0.121 4.199 4.320 0.001 0.000 0.216 113 A C 1.999 179.598 177.584 0.025 0.000 1.176 113 A CA 0.812 52.872 52.037 0.039 0.000 0.628 113 A CB -0.420 18.599 19.000 0.032 0.000 0.816 113 A HN 0.260 nan 8.150 nan 0.000 0.444 114 I N -0.344 120.241 120.570 0.026 0.000 2.179 114 I HA -0.234 3.937 4.170 0.001 0.000 0.242 114 I C 2.713 178.852 176.117 0.036 0.000 1.088 114 I CA 1.526 62.880 61.300 0.091 0.000 1.357 114 I CB -0.298 37.758 38.000 0.095 0.000 1.051 114 I HN 0.230 nan 8.210 nan 0.000 0.409 115 S N 0.492 116.209 115.700 0.028 0.000 2.368 115 S HA -0.191 4.279 4.470 0.001 0.000 0.225 115 S C 2.178 176.672 174.600 -0.178 0.000 1.030 115 S CA 1.806 59.951 58.200 -0.092 0.000 0.999 115 S CB -0.369 62.895 63.200 0.106 0.000 0.844 115 S HN 0.635 nan 8.310 nan 0.000 0.459 116 S N 1.122 116.782 115.700 -0.067 0.000 2.383 116 S HA -0.010 4.461 4.470 0.001 0.000 0.227 116 S C 1.842 176.398 174.600 -0.075 0.000 1.026 116 S CA 0.949 59.111 58.200 -0.063 0.000 0.981 116 S CB -0.589 62.603 63.200 -0.014 0.000 0.818 116 S HN 0.272 nan 8.310 nan 0.000 0.472 117 V N 1.532 121.416 119.914 -0.049 0.000 2.453 117 V HA -0.060 4.061 4.120 0.001 0.000 0.247 117 V C 2.646 178.684 176.094 -0.094 0.000 1.048 117 V CA 1.275 63.554 62.300 -0.036 0.000 1.049 117 V CB -0.586 31.255 31.823 0.029 0.000 0.672 117 V HN 0.442 nan 8.190 nan 0.000 0.457 118 V N 0.517 120.333 119.914 -0.163 0.000 2.332 118 V HA -0.279 3.841 4.120 0.001 0.000 0.248 118 V C 2.689 178.621 176.094 -0.269 0.000 1.055 118 V CA 2.116 64.255 62.300 -0.269 0.000 1.038 118 V CB -0.995 30.460 31.823 -0.615 0.000 0.651 118 V HN 0.573 nan 8.190 nan 0.000 0.450 119 A N -1.210 121.443 122.820 -0.278 0.000 2.015 119 A HA -0.248 4.072 4.320 0.001 0.000 0.219 119 A C 2.159 179.674 177.584 -0.114 0.000 1.163 119 A CA 1.676 53.600 52.037 -0.189 0.000 0.646 119 A CB -0.357 18.547 19.000 -0.160 0.000 0.806 119 A HN 0.647 nan 8.150 nan 0.000 0.448 120 Q N -0.432 119.308 119.800 -0.100 0.000 2.083 120 Q HA -0.092 4.248 4.340 0.001 0.000 0.198 120 Q C 2.148 178.104 176.000 -0.074 0.000 0.969 120 Q CA 1.857 57.619 55.803 -0.070 0.000 0.838 120 Q CB -0.334 28.373 28.738 -0.051 0.000 0.900 120 Q HN 0.717 nan 8.270 nan 0.000 0.436 121 V N -1.820 118.036 119.914 -0.096 0.000 2.951 121 V HA 0.045 4.165 4.120 0.001 0.000 0.255 121 V C 0.795 176.833 176.094 -0.093 0.000 1.088 121 V CA 0.495 62.734 62.300 -0.102 0.000 1.109 121 V CB -0.023 31.713 31.823 -0.145 0.000 0.724 121 V HN 0.147 nan 8.190 nan 0.000 0.471 122 L N 1.434 122.602 121.223 -0.092 0.000 2.470 122 L HA 0.606 4.946 4.340 0.001 0.000 0.253 122 L C -2.051 174.789 176.870 -0.051 0.000 1.163 122 L CA -1.693 53.113 54.840 -0.058 0.000 0.932 122 L CB 1.491 43.526 42.059 -0.041 0.000 1.213 122 L HN -0.028 nan 8.230 nan 0.000 0.485 123 P HA -0.112 nan 4.420 nan 0.000 0.223 123 P C 1.067 178.350 177.300 -0.029 0.000 1.144 123 P CA 1.276 64.352 63.100 -0.040 0.000 0.783 123 P CB 0.151 31.831 31.700 -0.033 0.000 0.771 124 S N -1.944 113.752 115.700 -0.007 0.000 2.671 124 S HA 0.352 4.823 4.470 0.001 0.000 0.220 124 S C 0.964 175.588 174.600 0.040 0.000 0.951 124 S CA -0.369 57.832 58.200 0.002 0.000 0.932 124 S CB -0.929 62.289 63.200 0.030 0.000 0.777 124 S HN 0.122 nan 8.310 nan 0.000 0.508 125 A N 1.655 124.506 122.820 0.053 0.000 2.520 125 A HA 0.250 4.571 4.320 0.001 0.000 0.235 125 A C -0.187 177.514 177.584 0.196 0.000 1.065 125 A CA -0.055 52.081 52.037 0.165 0.000 0.764 125 A CB -0.298 18.674 19.000 -0.048 0.000 1.002 125 A HN 0.601 nan 8.150 nan 0.000 0.502 126 H N 2.590 121.837 119.070 0.294 0.000 2.982 126 H HA 0.216 4.772 4.556 0.001 0.000 0.261 126 H C 1.386 176.912 175.328 0.331 0.000 1.603 126 H CA 0.349 56.543 56.048 0.243 0.000 1.398 126 H CB -0.240 29.639 29.762 0.196 0.000 1.693 126 H HN 0.607 nan 8.280 nan 0.000 0.535 127 I N -2.077 118.634 120.570 0.236 0.000 2.454 127 I HA -0.166 4.004 4.170 0.001 0.000 0.254 127 I C 0.982 177.165 176.117 0.109 0.000 1.156 127 I CA 1.362 62.774 61.300 0.186 0.000 1.433 127 I CB 0.197 38.223 38.000 0.044 0.000 1.082 127 I HN 0.194 nan 8.210 nan 0.000 0.432 128 D N 1.814 122.230 120.400 0.027 0.000 2.137 128 D HA 0.009 4.649 4.640 0.001 0.000 0.202 128 D C 2.444 178.616 176.300 -0.213 0.000 0.970 128 D CA 1.646 55.523 54.000 -0.206 0.000 0.837 128 D CB -0.034 40.678 40.800 -0.146 0.000 0.981 128 D HN 0.482 nan 8.370 nan 0.000 0.475 129 A N -0.011 122.852 122.820 0.072 0.000 1.902 129 A HA -0.164 4.157 4.320 0.001 0.000 0.217 129 A C 2.103 179.694 177.584 0.013 0.000 1.181 129 A CA 1.120 53.217 52.037 0.099 0.000 0.623 129 A CB -1.181 17.862 19.000 0.073 0.000 0.818 129 A HN 0.280 nan 8.150 nan 0.000 0.443 130 W N 0.509 121.825 121.300 0.028 0.000 2.335 130 W HA -0.197 4.464 4.660 0.001 0.000 0.311 130 W C 2.533 179.043 176.519 -0.015 0.000 1.213 130 W CA 1.879 59.237 57.345 0.022 0.000 1.274 130 W CB -0.270 29.212 29.460 0.036 0.000 1.148 130 W HN 0.681 nan 8.180 nan 0.000 0.498 131 E N -1.279 118.996 120.200 0.125 0.000 2.110 131 E HA -0.265 4.085 4.350 0.001 0.000 0.193 131 E C 1.782 178.413 176.600 0.051 0.000 0.988 131 E CA 1.674 58.084 56.400 0.017 0.000 0.804 131 E CB -1.282 28.339 29.700 -0.132 0.000 0.745 131 E HN 0.440 nan 8.360 nan 0.000 0.458 132 Y N 0.477 120.815 120.300 0.063 0.000 2.200 132 Y HA -0.166 4.385 4.550 0.000 0.000 0.290 132 Y C 2.695 178.613 175.900 0.031 0.000 1.137 132 Y CA 0.560 58.680 58.100 0.033 0.000 1.163 132 Y CB -0.163 38.302 38.460 0.008 0.000 0.988 132 Y HN 0.244 nan 8.280 nan 0.000 0.518 133 c N -0.345 118.347 118.600 0.155 0.000 2.457 133 c HA -0.147 4.423 4.570 0.001 0.000 0.278 133 c C 2.628 176.766 174.090 0.081 0.000 1.309 133 c CA 0.639 57.016 56.329 0.079 0.000 1.735 133 c CB -0.778 41.673 42.510 -0.099 0.000 1.992 133 c HN 0.535 nan 8.230 nan 0.000 0.493 134 M N 1.057 120.691 119.600 0.057 0.000 2.319 134 M HA -0.001 4.480 4.480 0.001 0.000 0.265 134 M C 2.388 178.701 176.300 0.023 0.000 1.068 134 M CA 1.405 56.724 55.300 0.031 0.000 1.118 134 M CB -1.523 31.133 32.600 0.093 0.000 1.395 134 M HN 0.419 nan 8.290 nan 0.000 0.435 135 A N -0.650 122.218 122.820 0.079 0.000 1.930 135 A HA -0.198 4.123 4.320 0.001 0.000 0.217 135 A C 2.115 179.742 177.584 0.072 0.000 1.175 135 A CA 1.242 53.322 52.037 0.072 0.000 0.627 135 A CB -1.009 18.066 19.000 0.125 0.000 0.815 135 A HN 0.494 nan 8.150 nan 0.000 0.443 136 Y N 0.582 120.876 120.300 -0.010 0.000 2.145 136 Y HA -0.167 4.383 4.550 0.001 0.000 0.286 136 Y C 1.897 177.766 175.900 -0.051 0.000 1.145 136 Y CA 1.588 59.669 58.100 -0.032 0.000 1.148 136 Y CB -0.436 38.000 38.460 -0.041 0.000 0.981 136 Y HN 0.249 nan 8.280 nan 0.000 0.507 137 I N 0.386 120.725 120.570 -0.385 0.000 2.226 137 I HA -0.307 3.863 4.170 0.001 0.000 0.245 137 I C 2.688 178.620 176.117 -0.308 0.000 1.100 137 I CA 1.282 62.303 61.300 -0.465 0.000 1.374 137 I CB -0.741 37.090 38.000 -0.281 0.000 1.057 137 I HN 0.371 nan 8.210 nan 0.000 0.413 138 A N 0.679 123.384 122.820 -0.191 0.000 1.902 138 A HA -0.158 4.162 4.320 0.001 0.000 0.217 138 A C 2.542 180.043 177.584 -0.139 0.000 1.181 138 A CA 1.774 53.720 52.037 -0.150 0.000 0.623 138 A CB -0.810 18.131 19.000 -0.097 0.000 0.818 138 A HN 0.430 nan 8.150 nan 0.000 0.443 139 A N -0.483 122.266 122.820 -0.118 0.000 1.908 139 A HA 0.094 4.415 4.320 0.001 0.000 0.218 139 A C 2.386 179.902 177.584 -0.113 0.000 1.181 139 A CA 2.012 53.999 52.037 -0.083 0.000 0.627 139 A CB -1.321 17.662 19.000 -0.029 0.000 0.818 139 A HN 0.705 nan 8.150 nan 0.000 0.445 140 G N -0.188 108.493 108.800 -0.199 0.000 2.404 140 G HA2 -0.123 3.837 3.960 0.001 0.000 0.215 140 G HA3 -0.123 3.837 3.960 0.001 0.000 0.215 140 G C 1.529 176.341 174.900 -0.146 0.000 1.174 140 G CA 1.030 46.019 45.100 -0.186 0.000 0.780 140 G HN 0.466 nan 8.290 nan 0.000 0.537 141 I N 1.084 121.547 120.570 -0.180 0.000 2.252 141 I HA -0.033 4.137 4.170 0.001 0.000 0.245 141 I C 2.733 178.766 176.117 -0.140 0.000 1.102 141 I CA 1.079 62.275 61.300 -0.174 0.000 1.385 141 I CB -0.167 37.678 38.000 -0.259 0.000 1.064 141 I HN 0.258 nan 8.210 nan 0.000 0.414 142 G N 0.631 109.357 108.800 -0.123 0.000 3.141 142 G HA2 0.318 4.278 3.960 0.001 0.000 0.218 142 G HA3 0.318 4.278 3.960 0.001 0.000 0.218 142 G C 0.709 175.583 174.900 -0.044 0.000 1.170 142 G CA 0.117 45.171 45.100 -0.077 0.000 0.769 142 G HN 0.361 nan 8.290 nan 0.000 0.546 143 A N 0.130 122.922 122.820 -0.046 0.000 2.573 143 A HA 0.441 4.761 4.320 0.001 0.000 0.250 143 A C 1.786 179.362 177.584 -0.013 0.000 1.049 143 A CA 1.019 53.040 52.037 -0.027 0.000 0.767 143 A CB -0.490 18.494 19.000 -0.026 0.000 0.965 143 A HN 1.662 nan 8.150 nan 0.000 0.514 144 G N 1.310 110.106 108.800 -0.007 0.000 2.184 144 G HA2 -0.219 3.741 3.960 0.001 0.000 0.264 144 G HA3 -0.219 3.741 3.960 0.001 0.000 0.264 144 G C 0.139 175.041 174.900 0.004 0.000 0.975 144 G CA 0.628 45.727 45.100 -0.001 0.000 0.642 144 G HN 0.810 nan 8.290 nan 0.000 0.536 145 L N 0.000 121.225 121.223 0.003 0.000 2.949 145 L HA 0.000 4.340 4.340 0.001 0.000 0.249 145 L CA 0.000 54.848 54.840 0.013 0.000 0.813 145 L CB 0.000 42.069 42.059 0.017 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502