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 1x9f_1_K DATA FIRST_RESID 3 DATA SEQUENCE HEHCcSEEDH RIVQKQWDIL WRDTESSKIK IGFGRLLLTK LAKDIPEVND DATA SEQUENCE LFKRVDIEHA EGPKFSAHAL RILNGLDLAI NLLDDPPALD AALDHLAHQH DATA SEQUENCE EVREGVQKAH FKKFGEILAT GLPQVLDDYD ALAWKScLKG ILTKISSRL 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.253 175.328 -0.126 0.000 0.993 3 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 3 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 4 E N 0.263 120.306 120.200 -0.260 0.000 2.494 4 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 4 E C 1.026 177.361 176.600 -0.441 0.000 1.074 4 E CA 0.516 56.700 56.400 -0.360 0.000 0.867 4 E CB 0.084 29.525 29.700 -0.431 0.000 0.924 4 E HN 0.507 nan 8.360 nan 0.000 0.502 5 H N -1.561 117.524 119.070 0.025 0.000 2.893 5 H HA 0.261 4.817 4.556 -0.000 0.000 0.270 5 H C -0.243 175.100 175.328 0.024 0.000 1.095 5 H CA -0.465 55.589 56.048 0.010 0.000 1.186 5 H CB 0.042 29.800 29.762 -0.006 0.000 1.562 5 H HN 0.096 nan 8.280 nan 0.000 0.536 6 C N 1.805 121.173 119.300 0.112 0.000 2.303 6 C HA 0.245 4.705 4.460 -0.000 0.000 0.341 6 C C 1.252 176.270 174.990 0.048 0.000 1.244 6 C CA -0.192 58.882 59.018 0.094 0.000 1.765 6 C CB -1.415 26.401 27.740 0.125 0.000 2.379 6 C HN 0.861 nan 8.230 nan 0.000 0.530 7 c N 5.479 124.097 118.600 0.031 0.000 3.727 7 c HA -0.115 4.455 4.570 -0.000 0.000 0.293 7 c C 1.171 175.275 174.090 0.024 0.000 1.339 7 c CA 0.845 57.182 56.329 0.013 0.000 2.150 7 c CB -2.791 39.726 42.510 0.012 0.000 1.383 7 c HN 1.155 nan 8.230 nan 0.000 0.614 8 S N 1.198 116.895 115.700 -0.005 0.000 2.634 8 S HA 0.272 4.742 4.470 -0.000 0.000 0.254 8 S C 1.313 175.836 174.600 -0.127 0.000 1.299 8 S CA 0.486 58.667 58.200 -0.032 0.000 0.974 8 S CB 0.509 63.698 63.200 -0.019 0.000 1.001 8 S HN 0.665 nan 8.310 nan 0.000 0.584 9 E N 1.053 121.154 120.200 -0.166 0.000 2.023 9 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 9 E C 2.111 178.374 176.600 -0.562 0.000 1.003 9 E CA 1.519 57.692 56.400 -0.378 0.000 0.809 9 E CB -0.545 29.056 29.700 -0.166 0.000 0.755 9 E HN 0.696 nan 8.360 nan 0.000 0.449 10 E N 0.761 120.796 120.200 -0.276 0.000 2.150 10 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 10 E C 1.741 178.211 176.600 -0.216 0.000 0.985 10 E CA 0.658 56.930 56.400 -0.213 0.000 0.814 10 E CB -0.126 29.508 29.700 -0.110 0.000 0.752 10 E HN 0.226 nan 8.360 nan 0.000 0.466 11 D N 0.359 120.643 120.400 -0.192 0.000 2.103 11 D HA -0.191 4.449 4.640 -0.000 0.000 0.190 11 D C 1.943 178.137 176.300 -0.177 0.000 0.997 11 D CA 1.543 55.453 54.000 -0.150 0.000 0.833 11 D CB -0.626 40.118 40.800 -0.093 0.000 0.961 11 D HN 0.556 nan 8.370 nan 0.000 0.447 12 H N -0.022 118.968 119.070 -0.133 0.000 2.462 12 H HA 0.080 4.636 4.556 -0.000 0.000 0.292 12 H C 2.124 177.367 175.328 -0.143 0.000 1.049 12 H CA 0.845 56.790 56.048 -0.171 0.000 1.334 12 H CB -0.033 29.651 29.762 -0.131 0.000 1.404 12 H HN 0.050 nan 8.280 nan 0.000 0.544 13 R N 0.795 121.186 120.500 -0.183 0.000 2.092 13 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 13 R C 2.094 178.378 176.300 -0.028 0.000 1.119 13 R CA 1.039 57.115 56.100 -0.041 0.000 0.970 13 R CB 0.111 30.334 30.300 -0.127 0.000 0.864 13 R HN 0.242 nan 8.270 nan 0.000 0.440 14 I N 0.607 121.130 120.570 -0.080 0.000 2.226 14 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 14 I C 2.404 178.483 176.117 -0.063 0.000 1.100 14 I CA 0.993 62.264 61.300 -0.047 0.000 1.374 14 I CB -1.041 36.920 38.000 -0.065 0.000 1.057 14 I HN 0.039 nan 8.210 nan 0.000 0.413 15 V N 0.786 120.542 119.914 -0.263 0.000 2.295 15 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 15 V C 2.603 178.594 176.094 -0.171 0.000 1.049 15 V CA 1.661 63.594 62.300 -0.611 0.000 1.024 15 V CB -0.754 30.473 31.823 -0.992 0.000 0.648 15 V HN 0.458 nan 8.190 nan 0.000 0.447 16 Q N -0.290 119.487 119.800 -0.039 0.000 2.084 16 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 16 Q C 2.403 178.548 176.000 0.241 0.000 0.978 16 Q CA 1.830 57.716 55.803 0.137 0.000 0.844 16 Q CB -0.254 28.555 28.738 0.118 0.000 0.898 16 Q HN 0.564 nan 8.270 nan 0.000 0.426 17 K N 0.854 121.355 120.400 0.167 0.000 2.026 17 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 17 K C 2.022 178.747 176.600 0.208 0.000 1.048 17 K CA 1.412 57.796 56.287 0.162 0.000 0.929 17 K CB 0.098 32.661 32.500 0.105 0.000 0.713 17 K HN 0.223 nan 8.250 nan 0.000 0.439 18 Q N -0.521 119.450 119.800 0.285 0.000 2.119 18 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 18 Q C 1.873 178.127 176.000 0.422 0.000 0.972 18 Q CA 1.368 57.388 55.803 0.361 0.000 0.847 18 Q CB -0.207 28.857 28.738 0.543 0.000 0.903 18 Q HN 0.536 nan 8.270 nan 0.000 0.433 19 W N 1.941 123.482 121.300 0.402 0.000 2.355 19 W HA -0.228 4.432 4.660 -0.000 0.000 0.309 19 W C 0.857 177.453 176.519 0.129 0.000 1.206 19 W CA 1.746 59.318 57.345 0.378 0.000 1.284 19 W CB -0.079 29.693 29.460 0.519 0.000 1.145 19 W HN 0.213 nan 8.180 nan 0.000 0.502 20 D N 0.699 121.263 120.400 0.272 0.000 2.158 20 D HA -0.251 4.389 4.640 -0.000 0.000 0.197 20 D C 2.105 178.327 176.300 -0.129 0.000 0.995 20 D CA 2.326 56.424 54.000 0.163 0.000 0.846 20 D CB -0.466 40.467 40.800 0.221 0.000 0.941 20 D HN 0.115 nan 8.370 nan 0.000 0.456 21 I N 0.175 120.652 120.570 -0.156 0.000 2.315 21 I HA -0.260 3.909 4.170 -0.000 0.000 0.251 21 I C 1.999 177.841 176.117 -0.458 0.000 1.125 21 I CA 0.652 61.820 61.300 -0.221 0.000 1.392 21 I CB -0.110 37.806 38.000 -0.140 0.000 1.065 21 I HN 0.162 nan 8.210 nan 0.000 0.424 22 L N -0.969 119.719 121.223 -0.892 0.000 2.362 22 L HA -0.160 4.180 4.340 -0.000 0.000 0.219 22 L C 1.114 177.223 176.870 -1.268 0.000 1.134 22 L CA 1.241 55.266 54.840 -1.358 0.000 0.807 22 L CB -0.283 40.477 42.059 -2.164 0.000 0.927 22 L HN 0.448 nan 8.230 nan 0.000 0.447 23 W N -2.322 118.846 121.300 -0.219 0.000 2.846 23 W HA 0.234 4.894 4.660 0.000 0.000 0.391 23 W C 1.823 178.290 176.519 -0.088 0.000 1.011 23 W CA -0.901 56.356 57.345 -0.148 0.000 1.832 23 W CB 0.051 29.430 29.460 -0.135 0.000 1.151 23 W HN -0.226 nan 8.180 nan 0.000 0.582 24 R N 1.668 122.149 120.500 -0.032 0.000 2.185 24 R HA -0.151 4.189 4.340 -0.000 0.000 0.247 24 R C 0.385 176.691 176.300 0.010 0.000 1.159 24 R CA 1.643 57.735 56.100 -0.014 0.000 0.988 24 R CB -0.835 29.426 30.300 -0.064 0.000 0.871 24 R HN 0.375 nan 8.270 nan 0.000 0.458 25 D N -1.998 118.410 120.400 0.013 0.000 2.374 25 D HA 0.037 4.677 4.640 -0.000 0.000 0.239 25 D C 0.756 177.092 176.300 0.060 0.000 0.991 25 D CA -0.163 53.851 54.000 0.024 0.000 0.960 25 D CB 1.046 41.843 40.800 -0.006 0.000 1.284 25 D HN -0.076 nan 8.370 nan 0.000 0.512 26 T N -2.059 112.520 114.554 0.042 0.000 3.023 26 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 26 T C 0.681 175.408 174.700 0.046 0.000 1.093 26 T CA 0.543 62.669 62.100 0.043 0.000 1.129 26 T CB -0.150 68.734 68.868 0.026 0.000 0.899 26 T HN 0.349 nan 8.240 nan 0.000 0.491 27 E N 2.581 122.808 120.200 0.044 0.000 2.422 27 E HA 0.175 4.525 4.350 -0.000 0.000 0.267 27 E C 1.677 178.324 176.600 0.078 0.000 1.466 27 E CA 0.096 56.523 56.400 0.046 0.000 1.767 27 E CB -0.045 29.673 29.700 0.029 0.000 1.471 27 E HN 0.786 nan 8.360 nan 0.000 0.446 28 S N -0.142 115.627 115.700 0.115 0.000 2.383 28 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 28 S C 2.105 176.795 174.600 0.149 0.000 1.030 28 S CA 1.544 59.873 58.200 0.215 0.000 1.002 28 S CB -0.308 63.007 63.200 0.193 0.000 0.829 28 S HN 0.356 nan 8.310 nan 0.000 0.467 29 S N 2.421 118.160 115.700 0.065 0.000 2.370 29 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 29 S C 1.845 176.487 174.600 0.070 0.000 1.033 29 S CA 1.413 59.639 58.200 0.045 0.000 1.011 29 S CB -0.649 62.563 63.200 0.020 0.000 0.852 29 S HN 0.502 nan 8.310 nan 0.000 0.457 30 K N 1.465 121.905 120.400 0.067 0.000 2.032 30 K HA 0.062 4.382 4.320 -0.000 0.000 0.209 30 K C 1.924 178.574 176.600 0.085 0.000 1.048 30 K CA 1.752 58.077 56.287 0.063 0.000 0.927 30 K CB -0.692 31.835 32.500 0.045 0.000 0.712 30 K HN 0.575 nan 8.250 nan 0.000 0.441 31 I N 0.257 120.892 120.570 0.108 0.000 2.202 31 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 31 I C 2.135 178.383 176.117 0.218 0.000 1.091 31 I CA 1.306 62.677 61.300 0.118 0.000 1.368 31 I CB -0.188 37.862 38.000 0.084 0.000 1.058 31 I HN 0.127 nan 8.210 nan 0.000 0.410 32 K N 0.877 121.439 120.400 0.270 0.000 2.032 32 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 32 K C 2.061 178.771 176.600 0.182 0.000 1.048 32 K CA 1.571 58.019 56.287 0.268 0.000 0.927 32 K CB -0.210 32.373 32.500 0.138 0.000 0.712 32 K HN 0.225 nan 8.250 nan 0.000 0.441 33 I N 0.398 121.036 120.570 0.113 0.000 2.142 33 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 33 I C 2.496 178.675 176.117 0.102 0.000 1.078 33 I CA 1.524 62.867 61.300 0.073 0.000 1.343 33 I CB -0.799 37.235 38.000 0.057 0.000 1.046 33 I HN 0.330 nan 8.210 nan 0.000 0.405 34 G N 0.715 109.589 108.800 0.124 0.000 2.514 34 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 34 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 34 G C 1.607 176.620 174.900 0.187 0.000 1.198 34 G CA 0.900 46.080 45.100 0.133 0.000 0.780 34 G HN 0.277 nan 8.290 nan 0.000 0.565 35 F N 2.464 122.437 119.950 0.038 0.000 2.102 35 F HA 0.061 4.588 4.527 -0.000 0.000 0.298 35 F C 2.678 178.514 175.800 0.060 0.000 1.105 35 F CA 1.339 59.361 58.000 0.037 0.000 1.239 35 F CB -0.745 38.281 39.000 0.043 0.000 0.991 35 F HN 0.128 nan 8.300 nan 0.000 0.474 36 G N 0.346 109.178 108.800 0.053 0.000 2.446 36 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 36 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 36 G C 1.982 176.843 174.900 -0.064 0.000 1.168 36 G CA 0.744 45.807 45.100 -0.061 0.000 0.771 36 G HN 0.252 nan 8.290 nan 0.000 0.551 37 R N 0.211 120.720 120.500 0.015 0.000 2.083 37 R HA -0.047 4.293 4.340 -0.000 0.000 0.237 37 R C 2.594 178.961 176.300 0.112 0.000 1.137 37 R CA 1.681 57.874 56.100 0.154 0.000 0.951 37 R CB -0.780 29.634 30.300 0.191 0.000 0.851 37 R HN 0.409 nan 8.270 nan 0.000 0.434 38 L N 1.230 122.476 121.223 0.038 0.000 1.990 38 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 38 L C 2.409 179.242 176.870 -0.062 0.000 1.072 38 L CA 1.656 56.493 54.840 -0.003 0.000 0.755 38 L CB -0.396 41.669 42.059 0.010 0.000 0.889 38 L HN 0.200 nan 8.230 nan 0.000 0.432 39 L N -1.005 120.117 121.223 -0.169 0.000 1.989 39 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 39 L C 2.527 179.411 176.870 0.023 0.000 1.071 39 L CA 1.616 56.351 54.840 -0.174 0.000 0.749 39 L CB -0.690 41.185 42.059 -0.306 0.000 0.890 39 L HN 0.329 nan 8.230 nan 0.000 0.431 40 L N -1.225 120.046 121.223 0.081 0.000 2.109 40 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 40 L C 2.642 179.562 176.870 0.083 0.000 1.086 40 L CA 1.080 55.981 54.840 0.102 0.000 0.760 40 L CB -0.821 41.246 42.059 0.014 0.000 0.910 40 L HN 0.245 nan 8.230 nan 0.000 0.437 41 T N -0.294 114.302 114.554 0.071 0.000 2.684 41 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 41 T C 1.963 176.670 174.700 0.012 0.000 1.036 41 T CA 1.751 63.860 62.100 0.015 0.000 1.148 41 T CB -0.071 68.804 68.868 0.012 0.000 0.863 41 T HN 0.084 nan 8.240 nan 0.000 0.436 42 K N 0.756 121.163 120.400 0.012 0.000 2.097 42 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 42 K C 2.003 178.622 176.600 0.033 0.000 1.049 42 K CA 0.853 57.144 56.287 0.007 0.000 0.933 42 K CB -0.718 31.769 32.500 -0.022 0.000 0.717 42 K HN 0.190 nan 8.250 nan 0.000 0.442 43 L N 0.362 121.628 121.223 0.070 0.000 2.017 43 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 43 L C 2.082 178.999 176.870 0.078 0.000 1.073 43 L CA 2.248 57.154 54.840 0.109 0.000 0.745 43 L CB -1.049 41.129 42.059 0.197 0.000 0.894 43 L HN 0.231 nan 8.230 nan 0.000 0.432 44 A N -0.806 122.059 122.820 0.075 0.000 1.930 44 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 44 A C 2.370 179.968 177.584 0.024 0.000 1.175 44 A CA 1.791 53.859 52.037 0.052 0.000 0.627 44 A CB -0.586 18.443 19.000 0.049 0.000 0.815 44 A HN 0.445 nan 8.150 nan 0.000 0.443 45 K N -0.012 120.398 120.400 0.017 0.000 2.074 45 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 45 K C 1.076 177.687 176.600 0.018 0.000 1.048 45 K CA 2.034 58.326 56.287 0.009 0.000 0.926 45 K CB -0.161 32.341 32.500 0.003 0.000 0.713 45 K HN 0.429 nan 8.250 nan 0.000 0.444 46 D N -0.669 119.749 120.400 0.030 0.000 2.213 46 D HA 0.078 4.718 4.640 -0.000 0.000 0.205 46 D C 0.050 176.380 176.300 0.050 0.000 0.961 46 D CA 0.845 54.869 54.000 0.039 0.000 0.853 46 D CB 0.437 41.265 40.800 0.046 0.000 0.967 46 D HN 0.211 nan 8.370 nan 0.000 0.496 47 I N 2.027 122.628 120.570 0.052 0.000 2.623 47 I HA 0.119 4.289 4.170 -0.000 0.000 0.275 47 I C -1.804 174.331 176.117 0.030 0.000 1.108 47 I CA -1.608 59.730 61.300 0.063 0.000 1.120 47 I CB 2.640 40.705 38.000 0.108 0.000 1.249 47 I HN -0.260 nan 8.210 nan 0.000 0.500 48 P HA -0.232 nan 4.420 nan 0.000 0.218 48 P C 1.211 178.515 177.300 0.007 0.000 1.148 48 P CA 1.456 64.564 63.100 0.015 0.000 0.822 48 P CB 0.123 31.832 31.700 0.014 0.000 0.784 49 E N 0.142 120.353 120.200 0.018 0.000 2.267 49 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 49 E C 1.685 178.255 176.600 -0.049 0.000 0.998 49 E CA 0.883 57.290 56.400 0.010 0.000 0.830 49 E CB -1.022 28.718 29.700 0.067 0.000 0.751 49 E HN 0.038 nan 8.360 nan 0.000 0.491 50 V N 2.117 121.972 119.914 -0.097 0.000 2.427 50 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 50 V C 2.108 178.202 176.094 0.001 0.000 1.051 50 V CA 1.798 64.008 62.300 -0.151 0.000 1.048 50 V CB -0.717 31.038 31.823 -0.114 0.000 0.666 50 V HN 0.403 nan 8.190 nan 0.000 0.456 51 N N 0.690 119.415 118.700 0.042 0.000 2.132 51 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 51 N C 1.469 176.995 175.510 0.027 0.000 1.015 51 N CA 1.960 55.044 53.050 0.056 0.000 0.864 51 N CB -0.302 38.188 38.487 0.005 0.000 1.006 51 N HN 0.540 nan 8.380 nan 0.000 0.430 52 D N 0.954 121.343 120.400 -0.018 0.000 2.117 52 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 52 D C 2.228 178.483 176.300 -0.075 0.000 0.982 52 D CA 0.377 54.358 54.000 -0.032 0.000 0.828 52 D CB -0.458 40.324 40.800 -0.029 0.000 0.967 52 D HN 0.264 nan 8.370 nan 0.000 0.464 53 L N -0.582 120.539 121.223 -0.171 0.000 2.127 53 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 53 L C 1.448 178.065 176.870 -0.422 0.000 1.089 53 L CA 0.988 55.621 54.840 -0.345 0.000 0.757 53 L CB -0.395 41.326 42.059 -0.564 0.000 0.899 53 L HN -0.038 nan 8.230 nan 0.000 0.434 54 F N -0.716 119.213 119.950 -0.035 0.000 2.684 54 F HA 0.127 4.654 4.527 -0.000 0.000 0.298 54 F C 1.976 177.757 175.800 -0.032 0.000 1.120 54 F CA -0.224 57.754 58.000 -0.037 0.000 1.332 54 F CB 0.014 39.037 39.000 0.038 0.000 0.986 54 F HN -0.089 nan 8.300 nan 0.000 0.524 55 K N 0.785 121.233 120.400 0.081 0.000 2.057 55 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 55 K C 2.482 179.118 176.600 0.060 0.000 1.049 55 K CA 1.049 57.368 56.287 0.054 0.000 0.931 55 K CB 0.012 32.523 32.500 0.018 0.000 0.714 55 K HN 0.069 nan 8.250 nan 0.000 0.440 56 R N 1.037 121.563 120.500 0.044 0.000 2.127 56 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 56 R C 1.783 178.120 176.300 0.061 0.000 1.134 56 R CA 1.663 57.785 56.100 0.038 0.000 0.975 56 R CB -0.278 30.030 30.300 0.014 0.000 0.865 56 R HN 0.329 nan 8.270 nan 0.000 0.447 57 V N -1.929 118.041 119.914 0.093 0.000 3.596 57 V HA 0.174 4.294 4.120 -0.000 0.000 0.289 57 V C -0.066 176.173 176.094 0.243 0.000 1.336 57 V CA 0.418 62.797 62.300 0.132 0.000 1.137 57 V CB -0.254 31.558 31.823 -0.018 0.000 0.966 57 V HN 0.208 nan 8.190 nan 0.000 0.428 58 D N -0.113 120.383 120.400 0.160 0.000 2.718 58 D HA -0.267 4.373 4.640 -0.000 0.000 0.242 58 D C 0.538 176.852 176.300 0.024 0.000 1.123 58 D CA 0.929 55.008 54.000 0.131 0.000 0.690 58 D CB -1.506 39.373 40.800 0.131 0.000 1.059 58 D HN 0.596 nan 8.370 nan 0.000 0.429 59 I N 0.025 120.497 120.570 -0.163 0.000 2.423 59 I HA -0.230 3.940 4.170 -0.000 0.000 0.254 59 I C 2.148 177.979 176.117 -0.477 0.000 1.151 59 I CA 1.635 62.472 61.300 -0.771 0.000 1.421 59 I CB -0.026 37.643 38.000 -0.552 0.000 1.079 59 I HN 0.365 nan 8.210 nan 0.000 0.431 60 E N 0.166 120.239 120.200 -0.211 0.000 2.147 60 E HA -0.280 4.070 4.350 -0.000 0.000 0.199 60 E C 0.040 176.379 176.600 -0.435 0.000 1.005 60 E CA 1.456 57.706 56.400 -0.250 0.000 0.810 60 E CB -0.049 29.570 29.700 -0.135 0.000 0.736 60 E HN 0.658 nan 8.360 nan 0.000 0.460 61 H N -1.470 117.518 119.070 -0.137 0.000 2.360 61 H HA 0.373 4.929 4.556 -0.000 0.000 0.233 61 H C 0.524 175.794 175.328 -0.097 0.000 1.473 61 H CA 0.229 56.226 56.048 -0.084 0.000 1.352 61 H CB 1.124 30.870 29.762 -0.027 0.000 1.493 61 H HN 0.161 nan 8.280 nan 0.000 0.533 62 A N 1.776 124.511 122.820 -0.142 0.000 1.958 62 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 62 A C 2.222 179.912 177.584 0.176 0.000 1.178 62 A CA 2.007 53.955 52.037 -0.148 0.000 0.642 62 A CB -0.087 18.802 19.000 -0.185 0.000 0.816 62 A HN 0.694 nan 8.150 nan 0.000 0.453 63 E N 0.692 120.962 120.200 0.116 0.000 2.427 63 E HA 0.080 4.430 4.350 -0.000 0.000 0.196 63 E C 1.009 177.688 176.600 0.132 0.000 1.028 63 E CA 0.595 57.069 56.400 0.124 0.000 0.864 63 E CB -1.027 28.722 29.700 0.081 0.000 0.813 63 E HN 0.403 nan 8.360 nan 0.000 0.514 64 G N 2.675 111.568 108.800 0.156 0.000 2.606 64 G HA2 0.174 4.134 3.960 -0.000 0.000 0.252 64 G HA3 0.174 4.134 3.960 -0.000 0.000 0.252 64 G C -1.404 173.567 174.900 0.119 0.000 1.206 64 G CA -0.713 44.458 45.100 0.119 0.000 0.861 64 G HN 0.016 nan 8.290 nan 0.000 0.561 65 P HA -0.074 nan 4.420 nan 0.000 0.219 65 P C 1.564 178.914 177.300 0.083 0.000 1.150 65 P CA 0.832 63.972 63.100 0.066 0.000 0.814 65 P CB 0.267 31.991 31.700 0.039 0.000 0.787 66 K N -0.600 119.857 120.400 0.095 0.000 2.001 66 K HA -0.158 4.162 4.320 -0.000 0.000 0.214 66 K C 2.077 178.787 176.600 0.182 0.000 1.050 66 K CA 1.371 57.730 56.287 0.119 0.000 0.934 66 K CB -1.089 31.478 32.500 0.112 0.000 0.718 66 K HN 0.145 nan 8.250 nan 0.000 0.443 67 F N 1.823 121.808 119.950 0.058 0.000 2.325 67 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 67 F C 2.376 178.227 175.800 0.085 0.000 1.090 67 F CA 0.805 58.847 58.000 0.071 0.000 1.392 67 F CB -0.074 38.950 39.000 0.040 0.000 1.053 67 F HN -0.061 nan 8.300 nan 0.000 0.521 68 S N 0.282 116.052 115.700 0.117 0.000 2.359 68 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 68 S C 2.378 176.957 174.600 -0.035 0.000 1.035 68 S CA 1.225 59.441 58.200 0.028 0.000 1.018 68 S CB -0.868 62.371 63.200 0.066 0.000 0.876 68 S HN 0.478 nan 8.310 nan 0.000 0.448 69 A N 1.029 123.851 122.820 0.004 0.000 1.908 69 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 69 A C 1.888 179.448 177.584 -0.040 0.000 1.181 69 A CA 2.264 54.298 52.037 -0.004 0.000 0.627 69 A CB -1.048 17.969 19.000 0.029 0.000 0.818 69 A HN 0.670 nan 8.150 nan 0.000 0.445 70 H N -0.082 118.895 119.070 -0.156 0.000 2.353 70 H HA 0.069 4.625 4.556 -0.000 0.000 0.300 70 H C 2.127 177.271 175.328 -0.308 0.000 1.090 70 H CA 1.832 57.748 56.048 -0.221 0.000 1.327 70 H CB -0.300 29.294 29.762 -0.280 0.000 1.383 70 H HN 0.377 nan 8.280 nan 0.000 0.508 71 A N 0.673 123.189 122.820 -0.506 0.000 1.908 71 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 71 A C 2.520 179.958 177.584 -0.243 0.000 1.181 71 A CA 1.689 53.461 52.037 -0.442 0.000 0.627 71 A CB -0.939 17.870 19.000 -0.319 0.000 0.818 71 A HN 0.494 nan 8.150 nan 0.000 0.445 72 L N -1.640 119.486 121.223 -0.163 0.000 2.046 72 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 72 L C 2.801 179.609 176.870 -0.104 0.000 1.077 72 L CA 1.651 56.438 54.840 -0.089 0.000 0.747 72 L CB -0.414 41.610 42.059 -0.057 0.000 0.896 72 L HN 0.326 nan 8.230 nan 0.000 0.432 73 R N 0.144 120.550 120.500 -0.157 0.000 2.073 73 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 73 R C 2.347 178.572 176.300 -0.125 0.000 1.134 73 R CA 1.582 57.608 56.100 -0.124 0.000 0.952 73 R CB -0.318 29.913 30.300 -0.115 0.000 0.850 73 R HN 0.331 nan 8.270 nan 0.000 0.433 74 I N -0.029 120.390 120.570 -0.251 0.000 2.252 74 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 74 I C 1.559 177.680 176.117 0.006 0.000 1.102 74 I CA 1.236 62.448 61.300 -0.146 0.000 1.385 74 I CB -0.022 37.823 38.000 -0.259 0.000 1.064 74 I HN 0.238 nan 8.210 nan 0.000 0.414 75 L N 1.328 122.569 121.223 0.029 0.000 2.046 75 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 75 L C 2.154 179.132 176.870 0.179 0.000 1.077 75 L CA 1.910 56.863 54.840 0.188 0.000 0.747 75 L CB -1.785 40.405 42.059 0.218 0.000 0.896 75 L HN 0.359 nan 8.230 nan 0.000 0.432 76 N N -0.179 118.558 118.700 0.062 0.000 2.244 76 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 76 N C 1.827 177.370 175.510 0.054 0.000 1.016 76 N CA 1.113 54.184 53.050 0.036 0.000 0.866 76 N CB -0.363 38.115 38.487 -0.016 0.000 0.980 76 N HN 0.352 nan 8.380 nan 0.000 0.430 77 G N 0.746 109.580 108.800 0.057 0.000 2.446 77 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 77 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 77 G C 1.452 176.396 174.900 0.073 0.000 1.168 77 G CA 0.657 45.800 45.100 0.072 0.000 0.771 77 G HN 0.291 nan 8.290 nan 0.000 0.551 78 L N 0.896 122.176 121.223 0.095 0.000 2.093 78 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 78 L C 2.146 178.991 176.870 -0.042 0.000 1.085 78 L CA 2.467 57.338 54.840 0.051 0.000 0.755 78 L CB -0.614 41.515 42.059 0.115 0.000 0.904 78 L HN 0.270 nan 8.230 nan 0.000 0.435 79 D N -1.145 119.316 120.400 0.101 0.000 2.178 79 D HA -0.222 4.418 4.640 -0.000 0.000 0.202 79 D C 2.136 178.467 176.300 0.050 0.000 0.974 79 D CA 1.179 55.278 54.000 0.165 0.000 0.841 79 D CB -0.052 40.916 40.800 0.280 0.000 0.953 79 D HN 0.326 nan 8.370 nan 0.000 0.478 80 L N 0.354 121.594 121.223 0.029 0.000 2.017 80 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 80 L C 2.169 179.026 176.870 -0.021 0.000 1.073 80 L CA 2.208 57.053 54.840 0.007 0.000 0.745 80 L CB -0.997 41.071 42.059 0.015 0.000 0.894 80 L HN 0.058 nan 8.230 nan 0.000 0.432 81 A N -0.073 122.727 122.820 -0.033 0.000 1.877 81 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 81 A C 2.280 179.797 177.584 -0.112 0.000 1.186 81 A CA 2.190 54.192 52.037 -0.058 0.000 0.620 81 A CB -1.000 17.976 19.000 -0.040 0.000 0.822 81 A HN 0.530 nan 8.150 nan 0.000 0.443 82 I N 0.149 120.613 120.570 -0.176 0.000 2.163 82 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 82 I C 1.873 177.915 176.117 -0.124 0.000 1.085 82 I CA 1.403 62.560 61.300 -0.237 0.000 1.347 82 I CB -0.480 37.225 38.000 -0.492 0.000 1.044 82 I HN 0.386 nan 8.210 nan 0.000 0.408 83 N N 0.601 119.271 118.700 -0.049 0.000 2.550 83 N HA -0.014 4.726 4.740 -0.000 0.000 0.186 83 N C 1.345 176.829 175.510 -0.043 0.000 1.110 83 N CA 0.790 53.839 53.050 -0.001 0.000 0.912 83 N CB 0.314 38.829 38.487 0.046 0.000 0.968 83 N HN 0.405 nan 8.380 nan 0.000 0.448 84 L N 0.297 121.473 121.223 -0.079 0.000 2.808 84 L HA 0.211 4.551 4.340 -0.000 0.000 0.246 84 L C 1.709 178.481 176.870 -0.164 0.000 1.153 84 L CA -0.031 54.752 54.840 -0.095 0.000 0.956 84 L CB 0.251 42.270 42.059 -0.067 0.000 1.270 84 L HN 0.033 nan 8.230 nan 0.000 0.528 85 L N 0.023 121.107 121.223 -0.231 0.000 2.127 85 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 85 L C 1.653 178.121 176.870 -0.670 0.000 1.089 85 L CA 1.166 55.773 54.840 -0.389 0.000 0.757 85 L CB -0.198 41.627 42.059 -0.390 0.000 0.899 85 L HN 0.272 nan 8.230 nan 0.000 0.434 86 D N -0.653 119.411 120.400 -0.559 0.000 2.336 86 D HA -0.076 4.564 4.640 -0.000 0.000 0.229 86 D C 0.082 176.281 176.300 -0.169 0.000 1.061 86 D CA 0.434 54.191 54.000 -0.404 0.000 0.875 86 D CB 0.063 40.789 40.800 -0.122 0.000 0.904 86 D HN 0.086 nan 8.370 nan 0.000 0.525 87 D N -0.567 119.737 120.400 -0.161 0.000 2.621 87 D HA 0.105 4.745 4.640 -0.000 0.000 0.274 87 D C -1.876 174.376 176.300 -0.080 0.000 1.215 87 D CA -1.597 52.351 54.000 -0.086 0.000 0.810 87 D CB 1.364 42.127 40.800 -0.062 0.000 1.248 87 D HN -0.063 nan 8.370 nan 0.000 0.517 88 P HA -0.133 nan 4.420 nan 0.000 0.216 88 P C -1.323 175.952 177.300 -0.042 0.000 1.157 88 P CA 1.494 64.559 63.100 -0.059 0.000 0.880 88 P CB -0.764 30.912 31.700 -0.040 0.000 0.791 89 P HA -0.094 nan 4.420 nan 0.000 0.216 89 P C 1.622 178.910 177.300 -0.020 0.000 1.153 89 P CA 1.841 64.928 63.100 -0.021 0.000 0.844 89 P CB -0.516 31.174 31.700 -0.016 0.000 0.787 90 A N -0.035 122.769 122.820 -0.026 0.000 1.933 90 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 90 A C 2.241 179.809 177.584 -0.027 0.000 1.175 90 A CA 1.521 53.542 52.037 -0.026 0.000 0.628 90 A CB -1.649 17.332 19.000 -0.031 0.000 0.814 90 A HN 0.179 nan 8.150 nan 0.000 0.444 91 L N 0.220 121.420 121.223 -0.039 0.000 2.017 91 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 91 L C 1.751 178.608 176.870 -0.021 0.000 1.073 91 L CA 2.727 57.542 54.840 -0.040 0.000 0.745 91 L CB -0.828 41.191 42.059 -0.066 0.000 0.894 91 L HN 0.400 nan 8.230 nan 0.000 0.432 92 D N -0.502 119.886 120.400 -0.021 0.000 2.123 92 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 92 D C 2.209 178.516 176.300 0.011 0.000 0.992 92 D CA 1.580 55.573 54.000 -0.011 0.000 0.833 92 D CB -0.140 40.652 40.800 -0.014 0.000 0.954 92 D HN 0.523 nan 8.370 nan 0.000 0.455 93 A N 0.574 123.403 122.820 0.014 0.000 1.883 93 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 93 A C 2.275 179.896 177.584 0.062 0.000 1.186 93 A CA 2.211 54.269 52.037 0.036 0.000 0.624 93 A CB -1.019 17.990 19.000 0.015 0.000 0.822 93 A HN 0.263 nan 8.150 nan 0.000 0.444 94 A N -0.392 122.450 122.820 0.036 0.000 1.902 94 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 94 A C 2.163 179.804 177.584 0.096 0.000 1.181 94 A CA 1.585 53.654 52.037 0.053 0.000 0.623 94 A CB -0.591 18.418 19.000 0.016 0.000 0.818 94 A HN 0.482 nan 8.150 nan 0.000 0.443 95 L N -0.997 120.258 121.223 0.054 0.000 2.179 95 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 95 L C 2.271 179.159 176.870 0.030 0.000 1.096 95 L CA 1.377 56.240 54.840 0.039 0.000 0.779 95 L CB -0.518 41.539 42.059 -0.002 0.000 0.922 95 L HN 0.408 nan 8.230 nan 0.000 0.443 96 D N -0.360 120.065 120.400 0.041 0.000 2.097 96 D HA -0.270 4.370 4.640 -0.000 0.000 0.195 96 D C 2.102 178.474 176.300 0.119 0.000 0.989 96 D CA 1.394 55.405 54.000 0.019 0.000 0.827 96 D CB 0.118 40.961 40.800 0.071 0.000 0.966 96 D HN 0.314 nan 8.370 nan 0.000 0.456 97 H N -0.396 118.757 119.070 0.138 0.000 2.319 97 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 97 H C 2.085 177.509 175.328 0.160 0.000 1.092 97 H CA 1.815 57.978 56.048 0.192 0.000 1.302 97 H CB -0.327 29.498 29.762 0.105 0.000 1.373 97 H HN 0.163 nan 8.280 nan 0.000 0.497 98 L N -0.268 121.063 121.223 0.181 0.000 2.042 98 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 98 L C 2.890 179.864 176.870 0.174 0.000 1.076 98 L CA 1.053 56.001 54.840 0.180 0.000 0.749 98 L CB -0.690 41.491 42.059 0.204 0.000 0.893 98 L HN 0.461 nan 8.230 nan 0.000 0.432 99 A N -0.675 122.150 122.820 0.009 0.000 1.883 99 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 99 A C 2.156 179.661 177.584 -0.131 0.000 1.186 99 A CA 1.746 53.709 52.037 -0.124 0.000 0.624 99 A CB -0.859 17.983 19.000 -0.262 0.000 0.822 99 A HN 0.460 nan 8.150 nan 0.000 0.444 100 H N -0.375 118.671 119.070 -0.040 0.000 2.353 100 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 100 H C 2.212 177.490 175.328 -0.084 0.000 1.090 100 H CA 1.824 57.828 56.048 -0.074 0.000 1.327 100 H CB -0.406 29.284 29.762 -0.120 0.000 1.383 100 H HN 0.686 nan 8.280 nan 0.000 0.508 101 Q N -0.055 119.741 119.800 -0.007 0.000 2.181 101 Q HA -0.166 4.174 4.340 -0.000 0.000 0.205 101 Q C 1.790 177.705 176.000 -0.142 0.000 0.980 101 Q CA 1.411 57.152 55.803 -0.103 0.000 0.862 101 Q CB -0.065 28.578 28.738 -0.158 0.000 0.905 101 Q HN 0.673 nan 8.270 nan 0.000 0.429 102 H N -0.389 118.683 119.070 0.004 0.000 2.497 102 H HA 0.013 4.569 4.556 -0.000 0.000 0.282 102 H C 1.823 177.147 175.328 -0.007 0.000 1.003 102 H CA 0.811 56.876 56.048 0.028 0.000 1.307 102 H CB 0.195 30.002 29.762 0.075 0.000 1.437 102 H HN 0.261 nan 8.280 nan 0.000 0.544 103 E N 1.336 121.579 120.200 0.071 0.000 2.070 103 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 103 E C 1.740 178.353 176.600 0.021 0.000 1.004 103 E CA 1.939 58.351 56.400 0.020 0.000 0.805 103 E CB 0.032 29.732 29.700 -0.001 0.000 0.744 103 E HN 0.398 nan 8.360 nan 0.000 0.451 104 V N -0.165 119.758 119.914 0.015 0.000 3.541 104 V HA 0.084 4.204 4.120 -0.000 0.000 0.272 104 V C 0.175 176.261 176.094 -0.012 0.000 1.215 104 V CA 0.292 62.592 62.300 -0.001 0.000 1.176 104 V CB -0.713 31.104 31.823 -0.010 0.000 0.854 104 V HN 0.056 nan 8.190 nan 0.000 0.496 105 R N 2.515 123.012 120.500 -0.006 0.000 2.265 105 R HA 0.401 4.741 4.340 -0.000 0.000 0.328 105 R C 0.011 176.310 176.300 -0.001 0.000 0.969 105 R CA -0.309 55.780 56.100 -0.017 0.000 0.832 105 R CB 1.089 31.369 30.300 -0.033 0.000 1.139 105 R HN 0.823 nan 8.270 nan 0.000 0.457 106 E N 0.934 121.127 120.200 -0.010 0.000 2.344 106 E HA 0.378 4.728 4.350 -0.000 0.000 0.270 106 E C 0.617 177.219 176.600 0.003 0.000 1.021 106 E CA 0.150 56.548 56.400 -0.002 0.000 0.887 106 E CB 0.624 30.320 29.700 -0.006 0.000 0.997 106 E HN 0.734 nan 8.360 nan 0.000 0.429 107 G N 2.420 111.235 108.800 0.024 0.000 2.376 107 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.208 107 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.208 107 G C 0.229 175.208 174.900 0.132 0.000 1.032 107 G CA -0.219 44.914 45.100 0.057 0.000 0.641 107 G HN 0.596 nan 8.290 nan 0.000 0.503 108 V N 4.126 124.121 119.914 0.136 0.000 2.509 108 V HA 0.415 4.535 4.120 -0.000 0.000 0.297 108 V C 0.689 176.879 176.094 0.159 0.000 1.014 108 V CA 1.364 63.826 62.300 0.270 0.000 1.127 108 V CB 0.678 32.646 31.823 0.241 0.000 0.925 108 V HN 0.811 nan 8.190 nan 0.000 0.480 109 Q N 4.237 124.065 119.800 0.047 0.000 2.484 109 Q HA 0.532 4.872 4.340 -0.000 0.000 0.285 109 Q C 0.278 176.253 176.000 -0.042 0.000 1.097 109 Q CA -1.097 54.635 55.803 -0.118 0.000 0.802 109 Q CB 2.057 30.641 28.738 -0.256 0.000 1.444 109 Q HN 0.409 nan 8.270 nan 0.000 0.429 110 K N 0.283 120.655 120.400 -0.047 0.000 2.127 110 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 110 K C 1.929 178.578 176.600 0.082 0.000 1.047 110 K CA 1.983 58.274 56.287 0.007 0.000 0.927 110 K CB -0.418 32.057 32.500 -0.042 0.000 0.716 110 K HN 0.700 nan 8.250 nan 0.000 0.450 111 A N 1.375 124.182 122.820 -0.022 0.000 1.940 111 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 111 A C 1.760 179.422 177.584 0.131 0.000 1.176 111 A CA 1.604 53.647 52.037 0.009 0.000 0.631 111 A CB -0.863 18.095 19.000 -0.071 0.000 0.814 111 A HN 0.435 nan 8.150 nan 0.000 0.446 112 H N -2.543 116.620 119.070 0.155 0.000 2.353 112 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 112 H C 1.781 177.180 175.328 0.118 0.000 1.090 112 H CA 1.450 57.574 56.048 0.127 0.000 1.327 112 H CB -0.206 29.617 29.762 0.101 0.000 1.383 112 H HN 0.543 nan 8.280 nan 0.000 0.508 113 F N 1.106 121.157 119.950 0.167 0.000 2.293 113 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 113 F C 2.444 178.348 175.800 0.174 0.000 1.086 113 F CA 0.988 59.071 58.000 0.139 0.000 1.375 113 F CB -0.016 39.006 39.000 0.036 0.000 1.045 113 F HN 0.022 nan 8.300 nan 0.000 0.516 114 K N 0.197 120.769 120.400 0.286 0.000 2.062 114 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 114 K C 2.324 179.026 176.600 0.169 0.000 1.051 114 K CA 0.925 57.328 56.287 0.194 0.000 0.941 114 K CB 0.032 32.612 32.500 0.135 0.000 0.719 114 K HN -0.101 nan 8.250 nan 0.000 0.440 115 K N 0.547 121.053 120.400 0.177 0.000 2.026 115 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 115 K C 1.953 178.638 176.600 0.142 0.000 1.048 115 K CA 1.263 57.637 56.287 0.144 0.000 0.929 115 K CB -0.532 32.062 32.500 0.157 0.000 0.713 115 K HN 0.175 nan 8.250 nan 0.000 0.439 116 F N 0.912 120.868 119.950 0.010 0.000 2.095 116 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 116 F C 2.073 177.873 175.800 -0.000 0.000 1.104 116 F CA 1.958 59.934 58.000 -0.040 0.000 1.232 116 F CB -0.558 38.349 39.000 -0.154 0.000 0.987 116 F HN 0.147 nan 8.300 nan 0.000 0.475 117 G N -0.341 108.538 108.800 0.132 0.000 2.476 117 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 117 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 117 G C 1.442 176.340 174.900 -0.004 0.000 1.164 117 G CA 1.228 46.370 45.100 0.070 0.000 0.768 117 G HN 0.463 nan 8.290 nan 0.000 0.560 118 E N 0.067 120.274 120.200 0.012 0.000 2.031 118 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 118 E C 2.547 179.109 176.600 -0.063 0.000 0.994 118 E CA 0.867 57.266 56.400 -0.001 0.000 0.800 118 E CB -0.210 29.503 29.700 0.022 0.000 0.752 118 E HN 0.493 nan 8.360 nan 0.000 0.447 119 I N 0.770 121.271 120.570 -0.114 0.000 2.248 119 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 119 I C 2.402 178.368 176.117 -0.251 0.000 1.107 119 I CA 0.588 61.784 61.300 -0.174 0.000 1.373 119 I CB -0.169 37.712 38.000 -0.199 0.000 1.055 119 I HN 0.145 nan 8.210 nan 0.000 0.418 120 L N 1.005 122.012 121.223 -0.359 0.000 2.056 120 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 120 L C 2.554 179.346 176.870 -0.130 0.000 1.078 120 L CA 2.055 56.703 54.840 -0.320 0.000 0.749 120 L CB -0.916 40.901 42.059 -0.403 0.000 0.901 120 L HN 0.183 nan 8.230 nan 0.000 0.433 121 A N -1.879 120.903 122.820 -0.063 0.000 1.933 121 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 121 A C 2.256 179.782 177.584 -0.096 0.000 1.175 121 A CA 2.181 54.222 52.037 0.008 0.000 0.628 121 A CB -1.029 18.025 19.000 0.089 0.000 0.814 121 A HN 0.480 nan 8.150 nan 0.000 0.444 122 T N -0.536 113.962 114.554 -0.094 0.000 2.812 122 T HA 0.017 4.367 4.350 -0.000 0.000 0.264 122 T C 1.958 176.571 174.700 -0.145 0.000 1.042 122 T CA 1.353 63.389 62.100 -0.106 0.000 1.140 122 T CB -0.472 68.355 68.868 -0.069 0.000 0.870 122 T HN 0.561 nan 8.240 nan 0.000 0.445 123 G N 1.178 109.913 108.800 -0.108 0.000 2.394 123 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.215 123 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.215 123 G C 1.511 176.390 174.900 -0.035 0.000 1.165 123 G CA 0.305 45.410 45.100 0.008 0.000 0.784 123 G HN 0.412 nan 8.290 nan 0.000 0.535 124 L N 1.294 122.412 121.223 -0.175 0.000 2.013 124 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 124 L C 0.217 176.675 176.870 -0.688 0.000 1.073 124 L CA 1.540 56.109 54.840 -0.451 0.000 0.753 124 L CB -1.100 40.566 42.059 -0.656 0.000 0.890 124 L HN 0.228 nan 8.230 nan 0.000 0.432 125 P HA -0.169 nan 4.420 nan 0.000 0.226 125 P C 1.166 178.263 177.300 -0.339 0.000 1.153 125 P CA 1.202 63.917 63.100 -0.642 0.000 0.777 125 P CB -0.008 31.332 31.700 -0.601 0.000 0.794 126 Q N -0.254 119.377 119.800 -0.283 0.000 2.436 126 Q HA -0.021 4.319 4.340 -0.000 0.000 0.209 126 Q C 1.889 177.758 176.000 -0.217 0.000 0.965 126 Q CA 1.093 56.784 55.803 -0.188 0.000 0.910 126 Q CB -0.074 28.595 28.738 -0.115 0.000 0.980 126 Q HN 0.284 nan 8.270 nan 0.000 0.491 127 V N -4.081 115.642 119.914 -0.318 0.000 3.359 127 V HA 0.228 4.348 4.120 -0.000 0.000 0.245 127 V C 0.576 176.465 176.094 -0.342 0.000 1.247 127 V CA -0.082 61.993 62.300 -0.374 0.000 1.145 127 V CB 0.127 31.585 31.823 -0.608 0.000 0.906 127 V HN 0.012 nan 8.190 nan 0.000 0.464 128 L N 3.129 124.153 121.223 -0.331 0.000 2.264 128 L HA 0.485 4.825 4.340 -0.000 0.000 0.289 128 L C 0.565 177.352 176.870 -0.139 0.000 1.044 128 L CA -0.398 54.307 54.840 -0.226 0.000 0.807 128 L CB 1.392 43.346 42.059 -0.175 0.000 1.192 128 L HN 0.313 nan 8.230 nan 0.000 0.425 129 D N -0.421 119.921 120.400 -0.096 0.000 2.349 129 D HA -0.043 4.597 4.640 -0.000 0.000 0.224 129 D C -0.017 176.286 176.300 0.005 0.000 1.029 129 D CA 0.083 54.053 54.000 -0.052 0.000 0.879 129 D CB 0.080 40.847 40.800 -0.054 0.000 0.906 129 D HN 0.363 nan 8.370 nan 0.000 0.528 130 D N -0.416 120.008 120.400 0.041 0.000 2.473 130 D HA 0.261 4.901 4.640 -0.000 0.000 0.253 130 D C -2.009 174.411 176.300 0.200 0.000 1.233 130 D CA -0.795 53.262 54.000 0.096 0.000 0.908 130 D CB 0.400 41.244 40.800 0.074 0.000 1.170 130 D HN 0.042 nan 8.370 nan 0.000 0.558 131 Y N 3.006 123.330 120.300 0.041 0.000 2.315 131 Y HA 0.263 4.813 4.550 -0.000 0.000 0.324 131 Y C -1.481 174.497 175.900 0.129 0.000 1.062 131 Y CA -0.969 57.166 58.100 0.058 0.000 1.159 131 Y CB 1.369 39.772 38.460 -0.095 0.000 1.145 131 Y HN 0.234 nan 8.280 nan 0.000 0.442 132 D N 5.284 125.613 120.400 -0.118 0.000 2.393 132 D HA 0.259 4.899 4.640 -0.000 0.000 0.232 132 D C 0.845 176.938 176.300 -0.345 0.000 1.192 132 D CA 0.614 54.539 54.000 -0.125 0.000 0.882 132 D CB 1.635 42.428 40.800 -0.013 0.000 1.038 132 D HN 0.873 nan 8.370 nan 0.000 0.499 133 A N 4.594 127.225 122.820 -0.315 0.000 1.978 133 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 133 A C 2.227 179.790 177.584 -0.035 0.000 1.170 133 A CA 0.921 52.840 52.037 -0.196 0.000 0.636 133 A CB -0.226 18.830 19.000 0.092 0.000 0.810 133 A HN 0.712 nan 8.150 nan 0.000 0.448 134 L N -1.205 120.007 121.223 -0.018 0.000 2.044 134 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 134 L C 3.116 179.993 176.870 0.011 0.000 1.075 134 L CA 0.983 55.832 54.840 0.014 0.000 0.747 134 L CB -0.529 41.536 42.059 0.010 0.000 0.903 134 L HN 0.431 nan 8.230 nan 0.000 0.435 135 A N -0.689 122.116 122.820 -0.023 0.000 1.898 135 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 135 A C 1.907 179.436 177.584 -0.092 0.000 1.181 135 A CA 1.315 53.308 52.037 -0.073 0.000 0.620 135 A CB -0.918 18.007 19.000 -0.125 0.000 0.819 135 A HN 0.484 nan 8.150 nan 0.000 0.442 136 W N 0.150 121.365 121.300 -0.141 0.000 2.381 136 W HA -0.076 4.584 4.660 -0.000 0.000 0.301 136 W C 2.396 178.918 176.519 0.005 0.000 1.205 136 W CA 1.728 59.032 57.345 -0.068 0.000 1.285 136 W CB -0.024 29.365 29.460 -0.118 0.000 1.133 136 W HN 0.326 nan 8.180 nan 0.000 0.521 137 K N 0.620 121.157 120.400 0.228 0.000 2.009 137 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 137 K C 2.293 178.961 176.600 0.114 0.000 1.049 137 K CA 2.383 58.772 56.287 0.170 0.000 0.929 137 K CB -0.522 32.054 32.500 0.127 0.000 0.714 137 K HN 0.139 nan 8.250 nan 0.000 0.440 138 S N 0.063 115.805 115.700 0.071 0.000 2.368 138 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 138 S C 2.356 176.975 174.600 0.032 0.000 1.029 138 S CA 1.250 59.480 58.200 0.049 0.000 0.988 138 S CB -0.871 62.352 63.200 0.038 0.000 0.838 138 S HN 0.479 nan 8.310 nan 0.000 0.462 139 c N 1.427 120.028 118.600 0.001 0.000 2.446 139 c HA 0.181 4.751 4.570 -0.000 0.000 0.277 139 c C 2.734 176.830 174.090 0.011 0.000 1.275 139 c CA 0.488 56.797 56.329 -0.035 0.000 1.727 139 c CB -1.632 40.790 42.510 -0.147 0.000 2.010 139 c HN 0.581 nan 8.230 nan 0.000 0.486 140 L N 0.778 122.052 121.223 0.084 0.000 2.083 140 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 140 L C 2.711 179.653 176.870 0.120 0.000 1.083 140 L CA 1.508 56.433 54.840 0.142 0.000 0.752 140 L CB -0.646 41.557 42.059 0.240 0.000 0.899 140 L HN 0.417 nan 8.230 nan 0.000 0.433 141 K N 0.213 120.672 120.400 0.099 0.000 2.026 141 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 141 K C 2.054 178.683 176.600 0.048 0.000 1.048 141 K CA 1.481 57.816 56.287 0.080 0.000 0.929 141 K CB -0.335 32.203 32.500 0.065 0.000 0.713 141 K HN 0.333 nan 8.250 nan 0.000 0.439 142 G N 1.638 110.453 108.800 0.025 0.000 2.491 142 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 142 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 142 G C 1.545 176.443 174.900 -0.003 0.000 1.180 142 G CA 1.194 46.291 45.100 -0.004 0.000 0.774 142 G HN 0.284 nan 8.290 nan 0.000 0.562 143 I N 0.330 120.910 120.570 0.016 0.000 2.142 143 I HA -0.130 4.040 4.170 -0.000 0.000 0.240 143 I C 2.758 178.908 176.117 0.054 0.000 1.078 143 I CA 0.770 62.086 61.300 0.026 0.000 1.343 143 I CB -0.283 37.739 38.000 0.037 0.000 1.046 143 I HN 0.114 nan 8.210 nan 0.000 0.405 144 L N -0.050 121.243 121.223 0.116 0.000 2.083 144 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 144 L C 2.578 179.473 176.870 0.042 0.000 1.083 144 L CA 1.439 56.399 54.840 0.200 0.000 0.752 144 L CB -0.902 41.333 42.059 0.294 0.000 0.899 144 L HN 0.278 nan 8.230 nan 0.000 0.433 145 T N -1.053 113.502 114.554 0.000 0.000 2.812 145 T HA -0.165 4.185 4.350 -0.000 0.000 0.264 145 T C 1.971 176.594 174.700 -0.129 0.000 1.042 145 T CA 1.102 63.162 62.100 -0.067 0.000 1.140 145 T CB -0.010 68.832 68.868 -0.043 0.000 0.870 145 T HN 0.055 nan 8.240 nan 0.000 0.445 146 K N 1.026 121.365 120.400 -0.101 0.000 2.097 146 K HA 0.154 4.474 4.320 -0.000 0.000 0.205 146 K C 1.959 178.456 176.600 -0.170 0.000 1.050 146 K CA 0.881 57.100 56.287 -0.114 0.000 0.938 146 K CB -0.421 32.036 32.500 -0.072 0.000 0.718 146 K HN 0.351 nan 8.250 nan 0.000 0.442 147 I N 0.235 120.687 120.570 -0.197 0.000 2.493 147 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 147 I C 1.522 177.290 176.117 -0.581 0.000 1.160 147 I CA 1.363 62.482 61.300 -0.302 0.000 1.445 147 I CB -0.201 37.679 38.000 -0.200 0.000 1.086 147 I HN 0.143 nan 8.210 nan 0.000 0.433 148 S N -0.751 114.545 115.700 -0.675 0.000 2.540 148 S HA 0.049 4.519 4.470 -0.000 0.000 0.218 148 S C 1.836 176.212 174.600 -0.372 0.000 0.977 148 S CA 0.146 57.894 58.200 -0.753 0.000 0.918 148 S CB -0.134 62.506 63.200 -0.934 0.000 0.806 148 S HN 0.442 nan 8.310 nan 0.000 0.496 149 S N 2.996 118.532 115.700 -0.273 0.000 2.382 149 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 149 S C 1.622 176.123 174.600 -0.164 0.000 1.027 149 S CA 0.370 58.460 58.200 -0.182 0.000 0.991 149 S CB -0.636 62.475 63.200 -0.149 0.000 0.823 149 S HN 0.562 nan 8.310 nan 0.000 0.469 150 R N 1.030 121.417 120.500 -0.189 0.000 2.340 150 R HA 0.348 4.688 4.340 -0.000 0.000 0.215 150 R C -0.022 176.207 176.300 -0.119 0.000 1.017 150 R CA 0.022 56.031 56.100 -0.152 0.000 1.111 150 R CB -0.519 29.667 30.300 -0.191 0.000 1.049 150 R HN 0.442 nan 8.270 nan 0.000 0.490 151 L N 0.000 121.142 121.223 -0.135 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 151 L CB 0.000 41.978 42.059 -0.136 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502