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 2cfh_1_C DATA FIRST_RESID 2 DATA SEQUENCE ADEALFLLLH NEMVSGVYKS AEQGEVENGR XITKLENMGF RVGQGLIERF DATA SEQUENCE TKDTARFKDE LDIMKFICKD FWTTVFKKQI DNLRTNHQGI YVLQDNKFRL DATA SEQUENCE LTQXXXXXXY LEHASKYLAF TCGLIRGGLS NLGIKSIVTA EVSSMPACKF DATA SEQUENCE QVMIQKL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.001 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.013 19.000 0.021 0.000 0.831 3 D N 1.408 121.811 120.400 0.005 0.000 2.548 3 D HA 0.159 4.766 4.640 -0.055 0.000 0.231 3 D C 1.526 177.835 176.300 0.016 0.000 1.142 3 D CA 1.145 55.147 54.000 0.002 0.000 0.866 3 D CB 0.775 41.578 40.800 0.005 0.000 1.190 3 D HN 0.637 nan 8.370 nan 0.000 0.469 4 E N 2.388 122.592 120.200 0.007 0.000 2.338 4 E HA -0.186 4.131 4.350 -0.055 0.000 0.197 4 E C 1.783 178.430 176.600 0.079 0.000 1.007 4 E CA 0.868 57.293 56.400 0.040 0.000 0.849 4 E CB -0.143 29.558 29.700 0.003 0.000 0.774 4 E HN 0.416 nan 8.360 nan 0.000 0.506 5 A N 1.824 124.668 122.820 0.040 0.000 1.948 5 A HA -0.175 4.111 4.320 -0.055 0.000 0.220 5 A C 2.240 179.844 177.584 0.035 0.000 1.177 5 A CA 1.391 53.446 52.037 0.030 0.000 0.636 5 A CB -0.703 18.304 19.000 0.013 0.000 0.815 5 A HN 0.330 nan 8.150 nan 0.000 0.449 6 L N -2.396 118.855 121.223 0.048 0.000 2.027 6 L HA -0.119 4.188 4.340 -0.055 0.000 0.206 6 L C 2.473 179.378 176.870 0.058 0.000 1.074 6 L CA 1.554 56.420 54.840 0.042 0.000 0.745 6 L CB -0.477 41.610 42.059 0.047 0.000 0.898 6 L HN 0.523 nan 8.230 nan 0.000 0.433 7 F N 0.731 120.654 119.950 -0.044 0.000 2.126 7 F HA -0.254 4.237 4.527 -0.058 0.000 0.299 7 F C 2.150 177.926 175.800 -0.039 0.000 1.096 7 F CA 1.601 59.566 58.000 -0.059 0.000 1.255 7 F CB -0.214 38.731 39.000 -0.091 0.000 0.997 7 F HN -0.106 nan 8.300 nan 0.000 0.479 8 L N -0.333 120.859 121.223 -0.051 0.000 2.046 8 L HA -0.231 4.076 4.340 -0.055 0.000 0.208 8 L C 2.463 179.263 176.870 -0.117 0.000 1.077 8 L CA 1.158 55.927 54.840 -0.118 0.000 0.747 8 L CB -0.753 41.310 42.059 0.007 0.000 0.896 8 L HN 0.201 nan 8.230 nan 0.000 0.432 9 L N -0.949 120.227 121.223 -0.078 0.000 2.093 9 L HA -0.212 4.095 4.340 -0.055 0.000 0.208 9 L C 2.509 179.313 176.870 -0.110 0.000 1.085 9 L CA 0.913 55.715 54.840 -0.064 0.000 0.755 9 L CB -0.385 41.652 42.059 -0.037 0.000 0.904 9 L HN 0.286 nan 8.230 nan 0.000 0.435 10 L N -0.597 120.529 121.223 -0.161 0.000 2.017 10 L HA -0.281 4.025 4.340 -0.055 0.000 0.208 10 L C 2.775 179.470 176.870 -0.291 0.000 1.073 10 L CA 1.549 56.272 54.840 -0.195 0.000 0.745 10 L CB -0.614 41.338 42.059 -0.179 0.000 0.894 10 L HN 0.468 nan 8.230 nan 0.000 0.432 11 H N -0.011 118.734 119.070 -0.541 0.000 2.290 11 H HA -0.246 4.276 4.556 -0.056 0.000 0.298 11 H C 1.994 177.161 175.328 -0.269 0.000 1.087 11 H CA 2.339 58.045 56.048 -0.571 0.000 1.291 11 H CB 0.010 29.308 29.762 -0.774 0.000 1.369 11 H HN 0.374 nan 8.280 nan 0.000 0.492 12 N N 0.505 119.147 118.700 -0.097 0.000 2.104 12 N HA -0.186 4.521 4.740 -0.055 0.000 0.190 12 N C 1.983 177.442 175.510 -0.085 0.000 1.024 12 N CA 1.699 54.766 53.050 0.029 0.000 0.853 12 N CB -0.200 38.370 38.487 0.137 0.000 1.008 12 N HN 0.324 nan 8.380 nan 0.000 0.424 13 E N -0.011 120.116 120.200 -0.121 0.000 2.106 13 E HA -0.064 4.253 4.350 -0.055 0.000 0.192 13 E C 1.937 178.426 176.600 -0.185 0.000 0.984 13 E CA 1.232 57.557 56.400 -0.124 0.000 0.806 13 E CB -0.197 29.436 29.700 -0.111 0.000 0.750 13 E HN 0.474 nan 8.360 nan 0.000 0.458 14 M N -0.712 118.742 119.600 -0.243 0.000 2.132 14 M HA -0.137 4.310 4.480 -0.055 0.000 0.263 14 M C 2.128 178.300 176.300 -0.214 0.000 1.065 14 M CA 1.142 56.303 55.300 -0.231 0.000 1.122 14 M CB -0.112 32.374 32.600 -0.190 0.000 1.365 14 M HN 0.043 nan 8.290 nan 0.000 0.411 15 V N 0.027 119.724 119.914 -0.362 0.000 2.358 15 V HA -0.200 3.887 4.120 -0.055 0.000 0.246 15 V C 2.358 178.289 176.094 -0.272 0.000 1.047 15 V CA 2.168 64.218 62.300 -0.416 0.000 1.035 15 V CB -0.675 30.609 31.823 -0.900 0.000 0.658 15 V HN 0.588 nan 8.190 nan 0.000 0.452 16 S N -0.836 114.756 115.700 -0.180 0.000 2.524 16 S HA 0.235 4.671 4.470 -0.055 0.000 0.216 16 S C 1.303 175.864 174.600 -0.066 0.000 0.987 16 S CA 0.553 58.721 58.200 -0.053 0.000 0.909 16 S CB 0.541 63.791 63.200 0.083 0.000 0.781 16 S HN 0.520 nan 8.310 nan 0.000 0.521 17 G N 1.815 110.547 108.800 -0.113 0.000 2.727 17 G HA2 0.307 4.234 3.960 -0.055 0.000 0.212 17 G HA3 0.307 4.234 3.960 -0.055 0.000 0.212 17 G C 1.113 175.904 174.900 -0.182 0.000 2.076 17 G CA 0.265 45.290 45.100 -0.125 0.000 0.744 17 G HN 0.350 nan 8.290 nan 0.000 0.775 18 V N -0.070 119.661 119.914 -0.306 0.000 2.277 18 V HA -0.222 3.865 4.120 -0.055 0.000 0.253 18 V C 1.891 177.722 176.094 -0.439 0.000 1.067 18 V CA 1.728 63.715 62.300 -0.520 0.000 1.047 18 V CB -1.036 30.128 31.823 -1.098 0.000 0.649 18 V HN 0.461 nan 8.190 nan 0.000 0.447 19 Y N -0.187 120.062 120.300 -0.086 0.000 2.720 19 Y HA 0.454 4.994 4.550 -0.017 0.000 0.268 19 Y C 0.877 176.712 175.900 -0.108 0.000 1.142 19 Y CA -1.410 56.641 58.100 -0.083 0.000 1.193 19 Y CB -0.170 38.247 38.460 -0.073 0.000 1.176 19 Y HN 0.207 nan 8.280 nan 0.000 0.542 20 K N 1.260 121.650 120.400 -0.018 0.000 2.322 20 K HA 0.226 4.513 4.320 -0.055 0.000 0.283 20 K C 0.421 176.990 176.600 -0.052 0.000 1.042 20 K CA -0.030 56.211 56.287 -0.076 0.000 0.958 20 K CB 0.715 33.147 32.500 -0.114 0.000 0.984 20 K HN 0.136 nan 8.250 nan 0.000 0.473 21 S N 3.063 118.724 115.700 -0.066 0.000 2.531 21 S HA 0.152 4.589 4.470 -0.055 0.000 0.279 21 S C 0.969 175.525 174.600 -0.072 0.000 1.305 21 S CA -0.158 58.013 58.200 -0.049 0.000 1.058 21 S CB 0.886 64.061 63.200 -0.042 0.000 0.899 21 S HN 0.682 nan 8.310 nan 0.000 0.493 22 A N 4.027 126.821 122.820 -0.043 0.000 2.264 22 A HA 0.103 4.390 4.320 -0.055 0.000 0.207 22 A C 0.831 178.397 177.584 -0.029 0.000 1.196 22 A CA 0.778 52.793 52.037 -0.037 0.000 0.778 22 A CB -0.552 18.436 19.000 -0.020 0.000 0.779 22 A HN 0.994 nan 8.150 nan 0.000 0.483 23 E N -1.306 118.875 120.200 -0.032 0.000 2.513 23 E HA -0.305 4.012 4.350 -0.055 0.000 0.257 23 E C 0.710 177.305 176.600 -0.007 0.000 1.098 23 E CA 0.973 57.362 56.400 -0.019 0.000 0.752 23 E CB -2.036 27.655 29.700 -0.014 0.000 1.324 23 E HN 0.924 nan 8.360 nan 0.000 0.403 24 Q N -0.044 119.751 119.800 -0.007 0.000 2.167 24 Q HA -0.021 4.285 4.340 -0.055 0.000 0.202 24 Q C 1.030 177.029 176.000 -0.001 0.000 0.970 24 Q CA 1.581 57.382 55.803 -0.003 0.000 0.855 24 Q CB 0.308 29.045 28.738 -0.003 0.000 0.911 24 Q HN 0.450 nan 8.270 nan 0.000 0.438 25 G N -1.384 107.415 108.800 -0.001 0.000 2.320 25 G HA2 0.001 3.928 3.960 -0.055 0.000 0.296 25 G HA3 0.001 3.928 3.960 -0.055 0.000 0.296 25 G C -0.829 174.071 174.900 0.000 0.000 1.306 25 G CA -0.459 44.641 45.100 0.000 0.000 0.836 25 G HN 0.111 nan 8.290 nan 0.000 0.517 26 E N -0.908 119.292 120.200 0.001 0.000 2.110 26 E HA -0.084 4.233 4.350 -0.055 0.000 0.193 26 E C 2.573 179.173 176.600 -0.001 0.000 0.988 26 E CA 1.315 57.716 56.400 0.001 0.000 0.804 26 E CB 0.007 29.708 29.700 0.001 0.000 0.745 26 E HN 0.237 nan 8.360 nan 0.000 0.458 27 V N 1.348 121.261 119.914 -0.002 0.000 2.295 27 V HA -0.265 3.822 4.120 -0.055 0.000 0.246 27 V C 2.360 178.452 176.094 -0.004 0.000 1.049 27 V CA 1.994 64.291 62.300 -0.003 0.000 1.024 27 V CB -0.433 31.388 31.823 -0.003 0.000 0.648 27 V HN 0.301 nan 8.190 nan 0.000 0.447 28 E N 0.561 120.760 120.200 -0.002 0.000 2.051 28 E HA -0.251 4.066 4.350 -0.055 0.000 0.192 28 E C 2.025 178.623 176.600 -0.004 0.000 0.991 28 E CA 1.877 58.276 56.400 -0.001 0.000 0.799 28 E CB -0.206 29.493 29.700 -0.001 0.000 0.748 28 E HN 0.773 nan 8.360 nan 0.000 0.449 29 N N -0.206 118.491 118.700 -0.005 0.000 2.036 29 N HA -0.177 4.530 4.740 -0.055 0.000 0.195 29 N C 2.023 177.530 175.510 -0.005 0.000 1.037 29 N CA 0.946 53.993 53.050 -0.005 0.000 0.855 29 N CB -0.434 38.053 38.487 -0.000 0.000 1.033 29 N HN 0.208 nan 8.380 nan 0.000 0.423 30 G N 1.785 110.582 108.800 -0.005 0.000 2.446 30 G HA2 -0.214 3.713 3.960 -0.055 0.000 0.217 30 G HA3 -0.214 3.713 3.960 -0.055 0.000 0.217 30 G C 0.905 175.794 174.900 -0.019 0.000 1.168 30 G CA 0.542 45.637 45.100 -0.008 0.000 0.771 30 G HN 0.213 nan 8.290 nan 0.000 0.551 34 T N 1.994 116.519 114.554 -0.049 0.000 2.821 34 T HA -0.109 4.208 4.350 -0.055 0.000 0.267 34 T C 1.735 176.375 174.700 -0.099 0.000 1.046 34 T CA 1.536 63.601 62.100 -0.058 0.000 1.139 34 T CB -0.005 68.826 68.868 -0.061 0.000 0.871 34 T HN 0.232 nan 8.240 nan 0.000 0.454 35 K N 0.702 120.983 120.400 -0.199 0.000 2.063 35 K HA 0.004 4.291 4.320 -0.055 0.000 0.208 35 K C 2.220 178.670 176.600 -0.250 0.000 1.048 35 K CA 1.079 57.150 56.287 -0.359 0.000 0.928 35 K CB -0.353 31.654 32.500 -0.820 0.000 0.713 35 K HN 0.292 nan 8.250 nan 0.000 0.442 36 L N 0.856 121.987 121.223 -0.154 0.000 2.046 36 L HA -0.176 4.131 4.340 -0.055 0.000 0.208 36 L C 2.725 179.718 176.870 0.204 0.000 1.077 36 L CA 1.137 56.041 54.840 0.107 0.000 0.747 36 L CB -0.404 41.733 42.059 0.130 0.000 0.896 36 L HN 0.267 nan 8.230 nan 0.000 0.432 37 E N 0.767 121.032 120.200 0.109 0.000 2.072 37 E HA -0.200 4.117 4.350 -0.055 0.000 0.191 37 E C 1.782 178.432 176.600 0.084 0.000 0.985 37 E CA 1.355 57.819 56.400 0.106 0.000 0.801 37 E CB -0.105 29.643 29.700 0.080 0.000 0.750 37 E HN 0.581 nan 8.360 nan 0.000 0.452 38 N N -0.100 118.629 118.700 0.048 0.000 2.104 38 N HA -0.157 4.550 4.740 -0.055 0.000 0.190 38 N C 2.170 177.764 175.510 0.140 0.000 1.024 38 N CA 1.350 54.437 53.050 0.062 0.000 0.853 38 N CB -0.136 38.345 38.487 -0.009 0.000 1.008 38 N HN 0.189 nan 8.380 nan 0.000 0.424 39 M N 0.485 120.169 119.600 0.139 0.000 2.108 39 M HA -0.117 4.330 4.480 -0.055 0.000 0.261 39 M C 2.452 178.804 176.300 0.087 0.000 1.066 39 M CA 1.550 56.984 55.300 0.223 0.000 1.107 39 M CB -0.606 32.229 32.600 0.393 0.000 1.356 39 M HN 0.275 nan 8.290 nan 0.000 0.406 40 G N -0.325 108.344 108.800 -0.218 0.000 2.418 40 G HA2 -0.261 3.666 3.960 -0.055 0.000 0.217 40 G HA3 -0.261 3.666 3.960 -0.055 0.000 0.217 40 G C 1.334 176.065 174.900 -0.281 0.000 1.158 40 G CA 0.504 45.079 45.100 -0.875 0.000 0.771 40 G HN 0.422 nan 8.290 nan 0.000 0.545 41 F N 1.457 121.312 119.950 -0.160 0.000 2.126 41 F HA -0.067 4.449 4.527 -0.019 0.000 0.299 41 F C 2.814 178.598 175.800 -0.027 0.000 1.096 41 F CA 1.666 59.629 58.000 -0.062 0.000 1.255 41 F CB 0.014 38.997 39.000 -0.029 0.000 0.997 41 F HN 0.009 nan 8.300 nan 0.000 0.479 42 R N -0.279 120.286 120.500 0.108 0.000 2.075 42 R HA -0.081 4.226 4.340 -0.055 0.000 0.232 42 R C 2.174 178.460 176.300 -0.024 0.000 1.126 42 R CA 1.472 57.597 56.100 0.043 0.000 0.963 42 R CB -0.818 29.566 30.300 0.140 0.000 0.858 42 R HN 0.233 nan 8.270 nan 0.000 0.435 43 V N -0.015 119.899 119.914 0.000 0.000 2.407 43 V HA -0.165 3.922 4.120 -0.055 0.000 0.248 43 V C 2.202 178.290 176.094 -0.010 0.000 1.055 43 V CA 2.087 64.402 62.300 0.026 0.000 1.049 43 V CB -0.914 30.971 31.823 0.102 0.000 0.662 43 V HN 0.572 nan 8.190 nan 0.000 0.455 44 G N -0.996 107.770 108.800 -0.057 0.000 2.414 44 G HA2 -0.250 3.677 3.960 -0.055 0.000 0.215 44 G HA3 -0.250 3.677 3.960 -0.055 0.000 0.215 44 G C 1.444 176.360 174.900 0.027 0.000 1.188 44 G CA 0.729 45.886 45.100 0.094 0.000 0.783 44 G HN 0.515 nan 8.290 nan 0.000 0.537 45 Q N -0.008 119.667 119.800 -0.208 0.000 2.096 45 Q HA -0.146 4.161 4.340 -0.055 0.000 0.208 45 Q C 2.784 178.757 176.000 -0.045 0.000 0.993 45 Q CA 1.492 57.184 55.803 -0.185 0.000 0.862 45 Q CB -0.501 28.076 28.738 -0.269 0.000 0.915 45 Q HN 0.473 nan 8.270 nan 0.000 0.416 46 G N 0.338 109.126 108.800 -0.019 0.000 2.421 46 G HA2 -0.138 3.789 3.960 -0.055 0.000 0.217 46 G HA3 -0.138 3.789 3.960 -0.055 0.000 0.217 46 G C 1.392 176.314 174.900 0.036 0.000 1.143 46 G CA 0.229 45.330 45.100 0.002 0.000 0.784 46 G HN 0.148 nan 8.290 nan 0.000 0.541 47 L N 0.440 121.733 121.223 0.116 0.000 2.083 47 L HA -0.051 4.256 4.340 -0.055 0.000 0.209 47 L C 2.746 179.827 176.870 0.352 0.000 1.083 47 L CA 0.385 55.378 54.840 0.256 0.000 0.752 47 L CB -0.332 41.838 42.059 0.185 0.000 0.899 47 L HN 0.101 nan 8.230 nan 0.000 0.433 48 I N 0.096 120.848 120.570 0.303 0.000 2.142 48 I HA -0.264 3.873 4.170 -0.055 0.000 0.240 48 I C 2.503 178.690 176.117 0.116 0.000 1.078 48 I CA 1.538 62.986 61.300 0.246 0.000 1.343 48 I CB -1.010 37.060 38.000 0.117 0.000 1.046 48 I HN 0.350 nan 8.210 nan 0.000 0.405 49 E N 0.095 120.317 120.200 0.037 0.000 2.114 49 E HA -0.303 4.014 4.350 -0.055 0.000 0.199 49 E C 2.309 178.862 176.600 -0.078 0.000 1.008 49 E CA 1.671 58.057 56.400 -0.022 0.000 0.810 49 E CB -0.082 29.593 29.700 -0.041 0.000 0.739 49 E HN 0.208 nan 8.360 nan 0.000 0.456 50 R N 0.105 120.510 120.500 -0.158 0.000 2.062 50 R HA -0.062 4.245 4.340 -0.055 0.000 0.229 50 R C 1.230 177.219 176.300 -0.519 0.000 1.128 50 R CA 1.430 57.257 56.100 -0.455 0.000 0.960 50 R CB -0.207 29.622 30.300 -0.786 0.000 0.855 50 R HN 0.088 nan 8.270 nan 0.000 0.432 51 F N -0.698 119.295 119.950 0.071 0.000 2.654 51 F HA 0.379 4.872 4.527 -0.057 0.000 0.303 51 F C -0.228 175.656 175.800 0.139 0.000 1.099 51 F CA -0.129 57.928 58.000 0.095 0.000 1.270 51 F CB 0.977 40.040 39.000 0.105 0.000 1.024 51 F HN -0.180 nan 8.300 nan 0.000 0.548 52 T N -0.688 113.989 114.554 0.205 0.000 3.999 52 T HA 0.059 4.376 4.350 -0.055 0.000 0.222 52 T C 0.545 175.267 174.700 0.037 0.000 0.996 52 T CA -0.506 61.681 62.100 0.145 0.000 1.598 52 T CB 0.285 69.266 68.868 0.190 0.000 0.762 52 T HN 0.043 nan 8.240 nan 0.000 0.632 53 K N 1.610 122.013 120.400 0.006 0.000 2.504 53 K HA 0.085 4.372 4.320 -0.055 0.000 0.199 53 K C -0.618 175.946 176.600 -0.061 0.000 1.028 53 K CA 0.151 56.423 56.287 -0.026 0.000 1.164 53 K CB 0.067 32.550 32.500 -0.028 0.000 0.877 53 K HN 0.372 nan 8.250 nan 0.000 0.508 54 D N -0.033 120.306 120.400 -0.103 0.000 2.973 54 D HA 0.040 4.647 4.640 -0.055 0.000 0.263 54 D C 0.358 176.465 176.300 -0.321 0.000 1.266 54 D CA -0.097 53.781 54.000 -0.204 0.000 0.975 54 D CB 1.347 42.004 40.800 -0.239 0.000 1.032 54 D HN -0.130 nan 8.370 nan 0.000 0.510 55 T N -0.129 114.333 114.554 -0.153 0.000 2.951 55 T HA -0.071 4.246 4.350 -0.055 0.000 0.268 55 T C 2.120 176.769 174.700 -0.085 0.000 1.073 55 T CA 0.966 63.032 62.100 -0.056 0.000 1.134 55 T CB 0.080 68.950 68.868 0.002 0.000 0.884 55 T HN 0.439 nan 8.240 nan 0.000 0.479 56 A N 2.303 125.045 122.820 -0.131 0.000 1.969 56 A HA -0.080 4.207 4.320 -0.055 0.000 0.218 56 A C 2.114 179.601 177.584 -0.162 0.000 1.169 56 A CA 0.859 52.831 52.037 -0.108 0.000 0.635 56 A CB -0.164 18.782 19.000 -0.089 0.000 0.810 56 A HN 0.406 nan 8.150 nan 0.000 0.445 57 R N -1.206 119.093 120.500 -0.335 0.000 2.388 57 R HA 0.219 4.526 4.340 -0.055 0.000 0.247 57 R C 0.520 176.576 176.300 -0.406 0.000 0.931 57 R CA 0.013 55.910 56.100 -0.339 0.000 1.082 57 R CB -0.707 29.406 30.300 -0.313 0.000 1.135 57 R HN 0.476 nan 8.270 nan 0.000 0.525 58 F N 1.734 121.642 119.950 -0.071 0.000 2.123 58 F HA 0.165 4.659 4.527 -0.054 0.000 0.289 58 F C 1.333 177.114 175.800 -0.032 0.000 1.099 58 F CA 0.018 57.982 58.000 -0.060 0.000 1.234 58 F CB -0.362 38.576 39.000 -0.103 0.000 1.034 58 F HN -0.048 nan 8.300 nan 0.000 0.479 59 K N 2.171 122.661 120.400 0.150 0.000 3.451 59 K HA -0.253 4.034 4.320 -0.055 0.000 0.273 59 K C -1.352 175.298 176.600 0.083 0.000 0.944 59 K CA 1.005 57.340 56.287 0.080 0.000 0.734 59 K CB -1.937 30.585 32.500 0.037 0.000 1.437 59 K HN 0.837 nan 8.250 nan 0.000 0.454 60 D N -2.970 117.483 120.400 0.090 0.000 4.073 60 D HA -0.095 4.511 4.640 -0.055 0.000 0.310 60 D C 0.290 176.616 176.300 0.044 0.000 1.099 60 D CA 0.155 54.192 54.000 0.062 0.000 0.966 60 D CB -0.250 40.586 40.800 0.061 0.000 2.525 60 D HN 0.133 nan 8.370 nan 0.000 0.577 61 E N -0.314 119.908 120.200 0.038 0.000 2.049 61 E HA -0.202 4.115 4.350 -0.055 0.000 0.198 61 E C 1.768 178.346 176.600 -0.038 0.000 1.007 61 E CA 1.429 57.831 56.400 0.003 0.000 0.809 61 E CB -0.028 29.725 29.700 0.088 0.000 0.749 61 E HN 0.440 nan 8.360 nan 0.000 0.450 62 L N 1.378 122.638 121.223 0.061 0.000 2.083 62 L HA -0.194 4.113 4.340 -0.055 0.000 0.209 62 L C 1.939 178.825 176.870 0.027 0.000 1.083 62 L CA 1.674 56.558 54.840 0.073 0.000 0.752 62 L CB -1.097 41.055 42.059 0.156 0.000 0.899 62 L HN 0.280 nan 8.230 nan 0.000 0.433 63 D N -0.215 120.217 120.400 0.054 0.000 2.144 63 D HA -0.161 4.446 4.640 -0.055 0.000 0.199 63 D C 2.320 178.626 176.300 0.010 0.000 0.984 63 D CA 1.028 55.088 54.000 0.099 0.000 0.834 63 D CB 0.130 41.041 40.800 0.186 0.000 0.955 63 D HN 0.341 nan 8.370 nan 0.000 0.465 64 I N 0.705 121.192 120.570 -0.140 0.000 2.252 64 I HA -0.228 3.909 4.170 -0.055 0.000 0.245 64 I C 2.308 178.269 176.117 -0.260 0.000 1.102 64 I CA 0.712 61.788 61.300 -0.374 0.000 1.385 64 I CB -0.102 37.680 38.000 -0.363 0.000 1.064 64 I HN -0.051 nan 8.210 nan 0.000 0.414 65 M N 0.313 119.745 119.600 -0.279 0.000 2.229 65 M HA -0.154 4.293 4.480 -0.055 0.000 0.264 65 M C 2.149 178.352 176.300 -0.162 0.000 1.063 65 M CA 1.589 56.693 55.300 -0.327 0.000 1.114 65 M CB -1.107 31.103 32.600 -0.650 0.000 1.387 65 M HN 0.150 nan 8.290 nan 0.000 0.420 66 K N -0.513 119.844 120.400 -0.071 0.000 2.057 66 K HA -0.172 4.115 4.320 -0.055 0.000 0.207 66 K C 1.923 178.551 176.600 0.047 0.000 1.049 66 K CA 1.369 57.661 56.287 0.007 0.000 0.931 66 K CB -0.413 32.127 32.500 0.066 0.000 0.714 66 K HN 0.198 nan 8.250 nan 0.000 0.440 67 F N 1.908 121.814 119.950 -0.073 0.000 2.102 67 F HA -0.222 4.270 4.527 -0.057 0.000 0.298 67 F C 1.836 177.638 175.800 0.004 0.000 1.105 67 F CA 1.189 59.173 58.000 -0.026 0.000 1.239 67 F CB -0.090 38.776 39.000 -0.223 0.000 0.991 67 F HN -0.116 nan 8.300 nan 0.000 0.474 68 I N 0.233 120.730 120.570 -0.122 0.000 2.208 68 I HA -0.341 3.796 4.170 -0.055 0.000 0.245 68 I C 2.635 178.760 176.117 0.014 0.000 1.097 68 I CA 1.251 62.485 61.300 -0.110 0.000 1.363 68 I CB -1.887 36.046 38.000 -0.112 0.000 1.051 68 I HN 0.316 nan 8.210 nan 0.000 0.413 69 C N 0.452 119.711 119.300 -0.069 0.000 2.432 69 C HA -0.089 4.338 4.460 -0.055 0.000 0.280 69 C C 2.958 177.929 174.990 -0.032 0.000 1.353 69 C CA 1.497 60.456 59.018 -0.099 0.000 1.766 69 C CB -1.111 26.552 27.740 -0.128 0.000 1.924 69 C HN 0.649 nan 8.230 nan 0.000 0.509 70 K N -0.015 120.361 120.400 -0.040 0.000 2.274 70 K HA 0.073 4.360 4.320 -0.055 0.000 0.219 70 K C 1.578 178.145 176.600 -0.056 0.000 1.058 70 K CA 1.068 57.345 56.287 -0.018 0.000 0.920 70 K CB -0.953 31.548 32.500 0.001 0.000 1.124 70 K HN 0.261 nan 8.250 nan 0.000 0.464 71 D N -0.228 120.047 120.400 -0.209 0.000 2.123 71 D HA 0.008 4.615 4.640 -0.055 0.000 0.200 71 D C 1.755 177.862 176.300 -0.323 0.000 0.976 71 D CA 0.972 54.805 54.000 -0.278 0.000 0.831 71 D CB -0.184 40.429 40.800 -0.313 0.000 0.974 71 D HN 0.308 nan 8.370 nan 0.000 0.469 72 F N 0.378 119.928 119.950 -0.667 0.000 2.128 72 F HA -0.087 4.405 4.527 -0.059 0.000 0.295 72 F C 2.308 178.022 175.800 -0.143 0.000 1.100 72 F CA 1.164 58.927 58.000 -0.394 0.000 1.260 72 F CB -0.244 38.556 39.000 -0.334 0.000 1.009 72 F HN 0.021 nan 8.300 nan 0.000 0.476 73 W N 0.902 122.168 121.300 -0.057 0.000 2.342 73 W HA -0.226 4.400 4.660 -0.057 0.000 0.297 73 W C 2.106 178.593 176.519 -0.054 0.000 1.213 73 W CA 2.137 59.502 57.345 0.033 0.000 1.251 73 W CB -0.590 28.930 29.460 0.099 0.000 1.136 73 W HN -0.010 nan 8.180 nan 0.000 0.526 74 T N -0.296 114.291 114.554 0.056 0.000 2.821 74 T HA -0.159 4.158 4.350 -0.055 0.000 0.267 74 T C 1.574 176.131 174.700 -0.238 0.000 1.046 74 T CA 2.017 64.088 62.100 -0.049 0.000 1.139 74 T CB -0.542 68.304 68.868 -0.037 0.000 0.871 74 T HN 0.038 nan 8.240 nan 0.000 0.454 75 T N 1.835 116.166 114.554 -0.372 0.000 2.684 75 T HA -0.079 4.238 4.350 -0.055 0.000 0.267 75 T C 2.155 176.471 174.700 -0.640 0.000 1.036 75 T CA 1.145 62.916 62.100 -0.549 0.000 1.148 75 T CB -0.406 68.070 68.868 -0.652 0.000 0.863 75 T HN 0.201 nan 8.240 nan 0.000 0.436 76 V N -0.353 119.072 119.914 -0.815 0.000 2.500 76 V HA 0.120 4.207 4.120 -0.055 0.000 0.243 76 V C 1.434 176.837 176.094 -1.151 0.000 1.039 76 V CA 1.251 62.849 62.300 -1.170 0.000 1.053 76 V CB -0.402 30.437 31.823 -1.640 0.000 0.695 76 V HN 0.402 nan 8.190 nan 0.000 0.463 77 F N -0.927 118.747 119.950 -0.460 0.000 2.688 77 F HA 0.454 4.946 4.527 -0.058 0.000 0.310 77 F C 1.016 176.721 175.800 -0.159 0.000 1.098 77 F CA -0.676 57.133 58.000 -0.317 0.000 1.228 77 F CB 0.155 38.927 39.000 -0.380 0.000 1.042 77 F HN -0.080 nan 8.300 nan 0.000 0.557 78 K N 0.943 121.310 120.400 -0.054 0.000 3.281 78 K HA -0.240 4.047 4.320 -0.055 0.000 0.295 78 K C -0.285 176.346 176.600 0.051 0.000 1.233 78 K CA 1.127 57.397 56.287 -0.029 0.000 0.866 78 K CB -1.356 31.122 32.500 -0.037 0.000 1.265 78 K HN 0.643 nan 8.250 nan 0.000 0.482 79 K N -1.813 118.671 120.400 0.139 0.000 2.615 79 K HA 0.430 4.717 4.320 -0.055 0.000 0.291 79 K C -0.903 175.873 176.600 0.293 0.000 1.017 79 K CA -1.274 55.119 56.287 0.176 0.000 0.882 79 K CB 1.202 33.809 32.500 0.179 0.000 1.522 79 K HN -0.059 nan 8.250 nan 0.000 0.412 80 Q N 0.889 120.804 119.800 0.192 0.000 2.199 80 Q HA 0.392 4.699 4.340 -0.055 0.000 0.232 80 Q C 0.393 176.397 176.000 0.007 0.000 0.969 80 Q CA -1.198 54.687 55.803 0.136 0.000 0.925 80 Q CB 0.829 29.592 28.738 0.041 0.000 1.198 80 Q HN 0.475 nan 8.270 nan 0.000 0.494 81 I N -0.685 119.715 120.570 -0.284 0.000 2.882 81 I HA 0.008 4.145 4.170 -0.055 0.000 0.286 81 I C 0.297 176.301 176.117 -0.188 0.000 1.139 81 I CA 0.035 61.065 61.300 -0.449 0.000 1.379 81 I CB 0.153 37.710 38.000 -0.738 0.000 1.410 81 I HN 0.652 nan 8.210 nan 0.000 0.594 82 D N 2.353 122.669 120.400 -0.140 0.000 2.271 82 D HA 0.040 4.647 4.640 -0.055 0.000 0.206 82 D C 0.010 176.271 176.300 -0.064 0.000 0.967 82 D CA 1.171 55.131 54.000 -0.066 0.000 0.867 82 D CB 0.354 41.136 40.800 -0.030 0.000 0.960 82 D HN 0.616 nan 8.370 nan 0.000 0.509 83 N N -0.238 118.409 118.700 -0.089 0.000 2.406 83 N HA 0.294 5.000 4.740 -0.055 0.000 0.283 83 N C -1.838 173.624 175.510 -0.080 0.000 1.074 83 N CA -0.556 52.454 53.050 -0.067 0.000 0.916 83 N CB 2.609 41.069 38.487 -0.045 0.000 1.639 83 N HN -0.136 nan 8.380 nan 0.000 0.485 84 L N 2.225 123.415 121.223 -0.055 0.000 2.305 84 L HA 0.583 4.890 4.340 -0.055 0.000 0.284 84 L C -0.803 176.062 176.870 -0.009 0.000 1.013 84 L CA -0.163 54.660 54.840 -0.028 0.000 0.819 84 L CB 0.541 42.593 42.059 -0.013 0.000 1.227 84 L HN 0.493 nan 8.230 nan 0.000 0.417 85 R N 2.789 123.283 120.500 -0.010 0.000 2.803 85 R HA 0.778 5.084 4.340 -0.055 0.000 0.276 85 R C -0.950 175.293 176.300 -0.095 0.000 0.978 85 R CA -0.882 55.187 56.100 -0.052 0.000 0.939 85 R CB 2.252 32.518 30.300 -0.057 0.000 1.179 85 R HN 0.634 nan 8.270 nan 0.000 0.472 86 T N -0.027 114.384 114.554 -0.238 0.000 2.894 86 T HA 0.144 4.461 4.350 -0.055 0.000 0.309 86 T C -0.302 174.113 174.700 -0.475 0.000 1.208 86 T CA -0.750 61.057 62.100 -0.489 0.000 1.016 86 T CB 1.086 69.480 68.868 -0.789 0.000 1.192 86 T HN 0.767 nan 8.240 nan 0.000 0.491 87 N N 1.642 120.085 118.700 -0.429 0.000 2.280 87 N HA 0.076 4.783 4.740 -0.055 0.000 0.192 87 N C 0.459 175.875 175.510 -0.157 0.000 1.109 87 N CA 0.259 53.162 53.050 -0.245 0.000 0.855 87 N CB -0.373 38.025 38.487 -0.148 0.000 0.974 87 N HN 0.774 nan 8.380 nan 0.000 0.482 88 H N -0.547 118.384 119.070 -0.232 0.000 2.992 88 H HA -0.141 4.382 4.556 -0.055 0.000 0.266 88 H C -0.603 174.654 175.328 -0.119 0.000 1.200 88 H CA 1.193 57.143 56.048 -0.163 0.000 1.135 88 H CB -1.794 27.918 29.762 -0.083 0.000 1.282 88 H HN 0.609 nan 8.280 nan 0.000 0.351 89 Q N -0.808 118.949 119.800 -0.072 0.000 2.063 89 Q HA 0.373 4.680 4.340 -0.055 0.000 0.245 89 Q C 1.335 177.305 176.000 -0.050 0.000 0.828 89 Q CA 0.394 56.177 55.803 -0.034 0.000 1.089 89 Q CB 1.541 30.263 28.738 -0.026 0.000 1.232 89 Q HN 0.556 nan 8.270 nan 0.000 0.445 90 G N 0.795 109.543 108.800 -0.088 0.000 2.238 90 G HA2 -0.215 3.712 3.960 -0.055 0.000 0.217 90 G HA3 -0.215 3.712 3.960 -0.055 0.000 0.217 90 G C 0.135 175.014 174.900 -0.036 0.000 0.996 90 G CA -0.509 44.587 45.100 -0.006 0.000 0.632 90 G HN 0.307 nan 8.290 nan 0.000 0.503 91 I N 1.111 121.568 120.570 -0.189 0.000 2.353 91 I HA 0.580 4.717 4.170 -0.055 0.000 0.293 91 I C -0.360 175.548 176.117 -0.347 0.000 0.992 91 I CA -0.982 60.236 61.300 -0.137 0.000 1.268 91 I CB 1.036 38.978 38.000 -0.097 0.000 1.387 91 I HN 0.055 nan 8.210 nan 0.000 0.478 92 Y N 4.449 124.725 120.300 -0.040 0.000 2.462 92 Y HA 0.547 5.064 4.550 -0.056 0.000 0.346 92 Y C -0.336 175.540 175.900 -0.040 0.000 0.976 92 Y CA -0.976 57.090 58.100 -0.056 0.000 1.044 92 Y CB 2.082 40.510 38.460 -0.054 0.000 1.230 92 Y HN 0.115 nan 8.280 nan 0.000 0.455 93 V N 4.560 124.524 119.914 0.083 0.000 2.409 93 V HA 0.414 4.501 4.120 -0.055 0.000 0.291 93 V C -0.903 175.200 176.094 0.015 0.000 1.020 93 V CA -0.771 61.553 62.300 0.040 0.000 0.848 93 V CB 1.362 33.182 31.823 -0.005 0.000 0.990 93 V HN 0.452 nan 8.190 nan 0.000 0.430 94 L N 4.524 125.751 121.223 0.007 0.000 2.276 94 L HA 0.486 4.793 4.340 -0.055 0.000 0.286 94 L C 0.058 176.882 176.870 -0.077 0.000 1.024 94 L CA 0.275 55.052 54.840 -0.105 0.000 0.826 94 L CB 1.383 43.304 42.059 -0.230 0.000 1.211 94 L HN 0.718 nan 8.230 nan 0.000 0.422 95 Q N 2.451 122.182 119.800 -0.116 0.000 2.303 95 Q HA 0.251 4.558 4.340 -0.055 0.000 0.257 95 Q C -1.182 174.754 176.000 -0.107 0.000 0.941 95 Q CA -0.500 55.259 55.803 -0.074 0.000 0.931 95 Q CB 1.281 29.985 28.738 -0.057 0.000 1.215 95 Q HN 0.468 nan 8.270 nan 0.000 0.437 96 D N 3.286 123.680 120.400 -0.010 0.000 2.414 96 D HA 0.170 4.777 4.640 -0.055 0.000 0.232 96 D C 0.070 176.437 176.300 0.111 0.000 1.070 96 D CA -0.393 53.652 54.000 0.075 0.000 0.839 96 D CB 1.094 42.083 40.800 0.314 0.000 1.079 96 D HN 0.553 nan 8.370 nan 0.000 0.521 97 N N 2.439 121.185 118.700 0.077 0.000 2.270 97 N HA -0.064 4.643 4.740 -0.055 0.000 0.181 97 N C -0.076 175.490 175.510 0.094 0.000 1.016 97 N CA 0.966 54.055 53.050 0.065 0.000 0.870 97 N CB 0.273 38.784 38.487 0.039 0.000 0.979 97 N HN 0.421 nan 8.380 nan 0.000 0.431 98 K N 0.752 121.227 120.400 0.124 0.000 2.624 98 K HA 0.149 4.436 4.320 -0.055 0.000 0.200 98 K C -0.994 175.709 176.600 0.171 0.000 1.036 98 K CA -0.629 55.730 56.287 0.120 0.000 1.029 98 K CB 0.172 32.717 32.500 0.075 0.000 1.317 98 K HN -0.074 nan 8.250 nan 0.000 0.555 99 F N 3.661 123.644 119.950 0.055 0.000 2.506 99 F HA 0.090 4.583 4.527 -0.058 0.000 0.371 99 F C 1.307 177.117 175.800 0.017 0.000 1.078 99 F CA -0.502 57.525 58.000 0.046 0.000 1.195 99 F CB 0.608 39.679 39.000 0.119 0.000 1.099 99 F HN 0.235 nan 8.300 nan 0.000 0.548 100 R N 4.961 125.064 120.500 -0.663 0.000 2.189 100 R HA -0.043 4.264 4.340 -0.055 0.000 0.223 100 R C 1.497 177.561 176.300 -0.395 0.000 1.092 100 R CA 0.881 56.757 56.100 -0.372 0.000 0.989 100 R CB -0.322 29.889 30.300 -0.147 0.000 0.876 100 R HN 0.675 nan 8.270 nan 0.000 0.457 101 L N 0.671 121.421 121.223 -0.787 0.000 2.592 101 L HA 0.146 4.453 4.340 -0.055 0.000 0.227 101 L C 0.718 177.551 176.870 -0.061 0.000 1.127 101 L CA 0.094 54.728 54.840 -0.342 0.000 0.884 101 L CB 0.042 41.886 42.059 -0.358 0.000 1.065 101 L HN -0.042 nan 8.230 nan 0.000 0.457 102 L N 0.033 121.203 121.223 -0.087 0.000 2.828 102 L HA 0.215 4.522 4.340 -0.055 0.000 0.233 102 L C 0.556 177.392 176.870 -0.057 0.000 1.250 102 L CA 0.012 54.834 54.840 -0.029 0.000 1.125 102 L CB 0.149 42.268 42.059 0.101 0.000 1.432 102 L HN 0.025 nan 8.230 nan 0.000 0.444 103 T N -3.174 111.334 114.554 -0.076 0.000 3.028 103 T HA 0.093 4.410 4.350 -0.055 0.000 0.262 103 T C 0.930 175.589 174.700 -0.068 0.000 0.916 103 T CA -0.250 61.815 62.100 -0.059 0.000 0.873 103 T CB 0.675 69.513 68.868 -0.049 0.000 1.232 103 T HN 0.159 nan 8.240 nan 0.000 0.529 112 L N 4.175 125.238 121.223 -0.265 0.000 2.891 112 L HA -0.085 4.222 4.340 -0.055 0.000 0.290 112 L C 1.044 177.680 176.870 -0.390 0.000 1.093 112 L CA 0.676 55.224 54.840 -0.487 0.000 1.108 112 L CB 0.123 42.089 42.059 -0.156 0.000 1.488 112 L HN 0.601 nan 8.230 nan 0.000 0.447 113 E N 1.498 121.350 120.200 -0.580 0.000 2.023 113 E HA -0.208 4.109 4.350 -0.055 0.000 0.196 113 E C 0.933 177.361 176.600 -0.288 0.000 1.003 113 E CA 1.389 57.510 56.400 -0.466 0.000 0.809 113 E CB 0.059 29.358 29.700 -0.668 0.000 0.755 113 E HN 0.704 nan 8.360 nan 0.000 0.449 114 H N -0.510 118.566 119.070 0.011 0.000 2.555 114 H HA 0.280 4.804 4.556 -0.053 0.000 0.283 114 H C 1.512 176.983 175.328 0.238 0.000 1.037 114 H CA 0.521 56.638 56.048 0.115 0.000 1.169 114 H CB -0.116 29.730 29.762 0.140 0.000 1.375 114 H HN 0.148 nan 8.280 nan 0.000 0.582 115 A N 1.409 124.359 122.820 0.215 0.000 2.042 115 A HA -0.261 4.026 4.320 -0.055 0.000 0.222 115 A C 2.602 180.387 177.584 0.335 0.000 1.167 115 A CA 1.979 54.169 52.037 0.255 0.000 0.649 115 A CB -0.510 18.536 19.000 0.076 0.000 0.809 115 A HN 0.540 nan 8.150 nan 0.000 0.457 116 S N -0.553 115.283 115.700 0.227 0.000 2.428 116 S HA -0.103 4.334 4.470 -0.055 0.000 0.230 116 S C 1.729 176.452 174.600 0.206 0.000 1.014 116 S CA 1.169 59.471 58.200 0.171 0.000 0.957 116 S CB -0.304 62.951 63.200 0.091 0.000 0.784 116 S HN 0.623 nan 8.310 nan 0.000 0.499 117 K N 0.121 120.653 120.400 0.220 0.000 2.152 117 K HA -0.087 4.200 4.320 -0.055 0.000 0.206 117 K C 1.237 177.915 176.600 0.130 0.000 1.048 117 K CA 1.618 57.974 56.287 0.115 0.000 0.933 117 K CB -0.381 32.120 32.500 0.001 0.000 0.721 117 K HN 0.516 nan 8.250 nan 0.000 0.447 118 Y N 0.414 120.878 120.300 0.272 0.000 2.578 118 Y HA -0.003 4.517 4.550 -0.049 0.000 0.297 118 Y C 1.536 177.784 175.900 0.580 0.000 1.176 118 Y CA 0.498 58.862 58.100 0.440 0.000 1.315 118 Y CB 0.056 38.746 38.460 0.383 0.000 1.031 118 Y HN -0.008 nan 8.280 nan 0.000 0.524 119 L N -1.989 119.549 121.223 0.524 0.000 2.556 119 L HA 0.167 4.474 4.340 -0.055 0.000 0.226 119 L C 2.406 179.559 176.870 0.472 0.000 1.089 119 L CA 0.524 55.639 54.840 0.458 0.000 0.864 119 L CB -0.378 41.750 42.059 0.115 0.000 1.067 119 L HN 0.131 nan 8.230 nan 0.000 0.477 120 A N 0.666 123.718 122.820 0.387 0.000 1.877 120 A HA -0.253 4.034 4.320 -0.055 0.000 0.216 120 A C 2.129 179.941 177.584 0.379 0.000 1.186 120 A CA 1.373 53.596 52.037 0.309 0.000 0.620 120 A CB -0.750 18.373 19.000 0.206 0.000 0.822 120 A HN 0.363 nan 8.150 nan 0.000 0.443 121 F N 1.443 121.599 119.950 0.342 0.000 2.120 121 F HA -0.205 4.286 4.527 -0.060 0.000 0.300 121 F C 2.429 178.443 175.800 0.358 0.000 1.095 121 F CA 2.383 60.597 58.000 0.357 0.000 1.249 121 F CB -0.501 38.800 39.000 0.503 0.000 0.995 121 F HN 0.212 nan 8.300 nan 0.000 0.480 122 T N -0.800 114.087 114.554 0.555 0.000 2.904 122 T HA -0.165 4.152 4.350 -0.055 0.000 0.267 122 T C 2.134 177.009 174.700 0.291 0.000 1.059 122 T CA 1.303 63.656 62.100 0.422 0.000 1.137 122 T CB -0.906 68.341 68.868 0.630 0.000 0.879 122 T HN 0.398 nan 8.240 nan 0.000 0.467 123 C N 1.454 120.985 119.300 0.385 0.000 2.413 123 C HA 0.012 4.439 4.460 -0.055 0.000 0.277 123 C C 3.044 178.156 174.990 0.203 0.000 1.265 123 C CA 0.630 59.844 59.018 0.327 0.000 1.752 123 C CB -1.441 26.476 27.740 0.294 0.000 1.998 123 C HN 0.718 nan 8.230 nan 0.000 0.489 124 G N -0.094 108.793 108.800 0.145 0.000 2.394 124 G HA2 -0.106 3.821 3.960 -0.055 0.000 0.215 124 G HA3 -0.106 3.821 3.960 -0.055 0.000 0.215 124 G C 1.428 176.361 174.900 0.055 0.000 1.165 124 G CA 0.418 45.588 45.100 0.116 0.000 0.784 124 G HN 0.342 nan 8.290 nan 0.000 0.535 125 L N 0.884 122.071 121.223 -0.059 0.000 1.997 125 L HA -0.115 4.191 4.340 -0.055 0.000 0.216 125 L C 2.854 179.832 176.870 0.180 0.000 1.074 125 L CA 1.436 56.285 54.840 0.015 0.000 0.763 125 L CB -0.714 41.354 42.059 0.015 0.000 0.890 125 L HN 0.254 nan 8.230 nan 0.000 0.434 126 I N -1.480 119.195 120.570 0.174 0.000 2.163 126 I HA -0.312 3.825 4.170 -0.055 0.000 0.240 126 I C 2.695 178.797 176.117 -0.025 0.000 1.081 126 I CA 1.269 62.608 61.300 0.066 0.000 1.353 126 I CB -0.337 37.742 38.000 0.132 0.000 1.054 126 I HN 0.238 nan 8.210 nan 0.000 0.407 127 R N 0.977 121.524 120.500 0.080 0.000 2.091 127 R HA -0.171 4.136 4.340 -0.055 0.000 0.238 127 R C 2.279 178.628 176.300 0.081 0.000 1.136 127 R CA 1.864 58.047 56.100 0.139 0.000 0.959 127 R CB -0.567 29.889 30.300 0.260 0.000 0.856 127 R HN 0.447 nan 8.270 nan 0.000 0.437 128 G N -0.979 107.746 108.800 -0.124 0.000 2.403 128 G HA2 -0.153 3.774 3.960 -0.055 0.000 0.216 128 G HA3 -0.153 3.774 3.960 -0.055 0.000 0.216 128 G C 1.438 176.069 174.900 -0.448 0.000 1.154 128 G CA 0.573 45.190 45.100 -0.805 0.000 0.784 128 G HN 0.506 nan 8.290 nan 0.000 0.538 129 G N 0.962 109.577 108.800 -0.308 0.000 2.440 129 G HA2 -0.160 3.767 3.960 -0.055 0.000 0.218 129 G HA3 -0.160 3.767 3.960 -0.055 0.000 0.218 129 G C 1.771 176.464 174.900 -0.345 0.000 1.154 129 G CA 0.729 45.577 45.100 -0.421 0.000 0.767 129 G HN 0.421 nan 8.290 nan 0.000 0.552 130 L N 0.228 121.289 121.223 -0.269 0.000 2.131 130 L HA 0.001 4.307 4.340 -0.055 0.000 0.206 130 L C 3.075 179.875 176.870 -0.116 0.000 1.087 130 L CA 0.932 55.659 54.840 -0.190 0.000 0.767 130 L CB -0.425 41.555 42.059 -0.131 0.000 0.917 130 L HN 0.294 nan 8.230 nan 0.000 0.441 131 S N 0.530 116.186 115.700 -0.073 0.000 2.365 131 S HA -0.214 4.223 4.470 -0.055 0.000 0.225 131 S C 1.703 176.276 174.600 -0.046 0.000 1.039 131 S CA 1.925 60.125 58.200 0.000 0.000 1.033 131 S CB -0.207 63.050 63.200 0.095 0.000 0.887 131 S HN 0.426 nan 8.310 nan 0.000 0.447 132 N N 0.645 119.278 118.700 -0.112 0.000 2.512 132 N HA 0.136 4.843 4.740 -0.055 0.000 0.183 132 N C 0.979 176.447 175.510 -0.070 0.000 1.073 132 N CA 0.486 53.486 53.050 -0.082 0.000 0.911 132 N CB -0.114 38.318 38.487 -0.092 0.000 0.964 132 N HN 0.405 nan 8.380 nan 0.000 0.447 133 L N -1.531 119.628 121.223 -0.107 0.000 2.628 133 L HA 0.311 4.618 4.340 -0.055 0.000 0.229 133 L C 1.003 177.832 176.870 -0.069 0.000 1.137 133 L CA 0.037 54.811 54.840 -0.111 0.000 0.909 133 L CB 0.094 41.998 42.059 -0.257 0.000 1.137 133 L HN 0.189 nan 8.230 nan 0.000 0.470 134 G N 0.373 109.147 108.800 -0.044 0.000 2.163 134 G HA2 -0.189 3.738 3.960 -0.055 0.000 0.213 134 G HA3 -0.189 3.738 3.960 -0.055 0.000 0.213 134 G C 0.041 174.934 174.900 -0.011 0.000 0.991 134 G CA -0.560 44.531 45.100 -0.016 0.000 0.653 134 G HN 0.114 nan 8.290 nan 0.000 0.518 135 I N 1.297 121.852 120.570 -0.025 0.000 2.389 135 I HA 0.370 4.507 4.170 -0.055 0.000 0.288 135 I C 0.323 176.450 176.117 0.017 0.000 0.999 135 I CA -0.923 60.369 61.300 -0.013 0.000 1.129 135 I CB 1.393 39.365 38.000 -0.046 0.000 1.288 135 I HN 0.000 nan 8.210 nan 0.000 0.444 136 K N 4.822 125.242 120.400 0.033 0.000 2.234 136 K HA 0.514 4.801 4.320 -0.055 0.000 0.282 136 K C 0.005 176.633 176.600 0.047 0.000 1.039 136 K CA -0.228 56.088 56.287 0.049 0.000 0.928 136 K CB 1.454 33.978 32.500 0.040 0.000 1.039 136 K HN 0.789 nan 8.250 nan 0.000 0.470 137 S N 1.975 117.710 115.700 0.058 0.000 2.579 137 S HA 0.562 4.999 4.470 -0.055 0.000 0.272 137 S C -0.589 174.047 174.600 0.061 0.000 1.141 137 S CA -1.021 57.214 58.200 0.059 0.000 0.843 137 S CB 0.954 64.190 63.200 0.058 0.000 1.122 137 S HN 0.441 nan 8.310 nan 0.000 0.468 138 I N 1.687 122.293 120.570 0.058 0.000 2.354 138 I HA 0.521 4.658 4.170 -0.055 0.000 0.292 138 I C -1.035 175.129 176.117 0.079 0.000 0.989 138 I CA -0.996 60.339 61.300 0.057 0.000 1.188 138 I CB 1.850 39.874 38.000 0.041 0.000 1.342 138 I HN 0.441 nan 8.210 nan 0.000 0.457 139 V N 4.999 124.972 119.914 0.097 0.000 2.409 139 V HA 0.524 4.611 4.120 -0.055 0.000 0.291 139 V C 0.219 176.393 176.094 0.134 0.000 1.020 139 V CA -0.432 61.948 62.300 0.132 0.000 0.848 139 V CB 1.622 33.544 31.823 0.166 0.000 0.990 139 V HN 0.901 nan 8.190 nan 0.000 0.430 140 T N 1.669 116.295 114.554 0.120 0.000 2.910 140 T HA 0.973 5.290 4.350 -0.055 0.000 0.287 140 T C -0.438 174.294 174.700 0.054 0.000 1.050 140 T CA -0.554 61.596 62.100 0.083 0.000 1.011 140 T CB 2.389 71.280 68.868 0.039 0.000 1.195 140 T HN 1.280 nan 8.240 nan 0.000 0.540 141 A N 0.810 123.596 122.820 -0.057 0.000 2.589 141 A HA 0.762 5.049 4.320 -0.055 0.000 0.296 141 A C -1.199 176.239 177.584 -0.243 0.000 1.062 141 A CA -1.011 50.842 52.037 -0.307 0.000 0.686 141 A CB 1.430 20.069 19.000 -0.601 0.000 1.282 141 A HN 1.046 nan 8.150 nan 0.000 0.404 142 E N 0.477 120.496 120.200 -0.301 0.000 2.413 142 E HA 0.527 4.844 4.350 -0.055 0.000 0.277 142 E C -1.234 175.237 176.600 -0.215 0.000 0.958 142 E CA -0.964 55.319 56.400 -0.194 0.000 0.779 142 E CB 2.053 31.689 29.700 -0.107 0.000 1.278 142 E HN 0.832 nan 8.360 nan 0.000 0.456 143 V N 2.286 122.127 119.914 -0.121 0.000 2.439 143 V HA 0.024 4.111 4.120 -0.055 0.000 0.271 143 V C 0.799 176.857 176.094 -0.061 0.000 1.040 143 V CA 0.668 62.922 62.300 -0.077 0.000 1.002 143 V CB 0.462 32.278 31.823 -0.012 0.000 1.000 143 V HN 0.833 nan 8.190 nan 0.000 0.477 144 S N 4.413 120.075 115.700 -0.063 0.000 2.406 144 S HA 0.108 4.545 4.470 -0.055 0.000 0.224 144 S C 0.928 175.512 174.600 -0.025 0.000 1.030 144 S CA 0.608 58.780 58.200 -0.046 0.000 0.958 144 S CB 0.114 63.284 63.200 -0.050 0.000 0.811 144 S HN 0.958 nan 8.310 nan 0.000 0.489 145 S N 0.729 116.420 115.700 -0.015 0.000 2.357 145 S HA 0.414 4.851 4.470 -0.055 0.000 0.209 145 S C -0.654 173.952 174.600 0.009 0.000 0.981 145 S CA -0.617 57.581 58.200 -0.004 0.000 1.106 145 S CB 0.199 63.397 63.200 -0.003 0.000 1.266 145 S HN 0.381 nan 8.310 nan 0.000 0.410 146 M N 6.270 125.878 119.600 0.013 0.000 2.256 146 M HA 0.102 4.549 4.480 -0.055 0.000 0.392 146 M C -1.518 174.801 176.300 0.031 0.000 1.406 146 M CA -0.251 55.065 55.300 0.028 0.000 0.861 146 M CB 0.461 33.075 32.600 0.022 0.000 1.977 146 M HN 0.376 nan 8.290 nan 0.000 0.492 147 P HA 0.283 nan 4.420 nan 0.000 0.261 147 P C -0.813 176.554 177.300 0.111 0.000 1.352 147 P CA 0.127 63.271 63.100 0.074 0.000 0.891 147 P CB -0.012 31.729 31.700 0.068 0.000 1.383 148 A N -0.514 122.350 122.820 0.074 0.000 2.282 148 A HA 0.758 5.045 4.320 -0.055 0.000 0.324 148 A C -0.713 176.874 177.584 0.004 0.000 1.119 148 A CA -0.406 51.670 52.037 0.066 0.000 0.880 148 A CB 0.727 19.750 19.000 0.039 0.000 1.294 148 A HN 0.219 nan 8.150 nan 0.000 0.493 149 C N 0.322 119.586 119.300 -0.060 0.000 3.020 149 C HA 0.190 4.617 4.460 -0.055 0.000 0.342 149 C C -0.788 174.082 174.990 -0.200 0.000 1.021 149 C CA -0.784 58.123 59.018 -0.186 0.000 1.402 149 C CB -1.013 26.644 27.740 -0.138 0.000 1.709 149 C HN 0.841 nan 8.230 nan 0.000 0.396 150 K N 2.162 122.386 120.400 -0.294 0.000 2.292 150 K HA 0.773 5.060 4.320 -0.055 0.000 0.257 150 K C -1.084 175.300 176.600 -0.360 0.000 0.940 150 K CA -0.383 55.789 56.287 -0.191 0.000 0.811 150 K CB 1.786 34.222 32.500 -0.108 0.000 1.120 150 K HN 0.324 nan 8.250 nan 0.000 0.428 151 F N 1.728 121.617 119.950 -0.102 0.000 2.427 151 F HA 0.250 4.741 4.527 -0.060 0.000 0.346 151 F C 0.504 176.290 175.800 -0.023 0.000 1.120 151 F CA -0.635 57.337 58.000 -0.046 0.000 1.033 151 F CB 1.637 40.630 39.000 -0.013 0.000 1.126 151 F HN 0.356 nan 8.300 nan 0.000 0.462 152 Q N 2.906 122.782 119.800 0.126 0.000 2.314 152 Q HA 0.555 4.862 4.340 -0.055 0.000 0.259 152 Q C -1.481 174.593 176.000 0.124 0.000 0.951 152 Q CA -0.559 55.301 55.803 0.096 0.000 0.909 152 Q CB 1.512 30.276 28.738 0.042 0.000 1.236 152 Q HN 0.564 nan 8.270 nan 0.000 0.444 153 V N 6.105 126.102 119.914 0.138 0.000 2.311 153 V HA 0.290 4.377 4.120 -0.055 0.000 0.275 153 V C -0.077 176.109 176.094 0.153 0.000 1.022 153 V CA -0.429 61.955 62.300 0.140 0.000 0.830 153 V CB 1.206 33.104 31.823 0.125 0.000 1.012 153 V HN 0.864 nan 8.190 nan 0.000 0.452 154 M N 6.433 126.096 119.600 0.105 0.000 2.113 154 M HA 0.538 4.985 4.480 -0.055 0.000 0.352 154 M C -0.895 175.459 176.300 0.090 0.000 1.170 154 M CA -0.346 55.007 55.300 0.087 0.000 1.053 154 M CB 0.758 33.389 32.600 0.051 0.000 1.601 154 M HN 0.489 nan 8.290 nan 0.000 0.459 155 I N 5.234 125.869 120.570 0.109 0.000 2.395 155 I HA 0.140 4.277 4.170 -0.055 0.000 0.289 155 I C 0.195 176.349 176.117 0.061 0.000 1.023 155 I CA -0.659 60.696 61.300 0.092 0.000 1.350 155 I CB 1.311 39.388 38.000 0.127 0.000 1.409 155 I HN 0.576 nan 8.210 nan 0.000 0.507 156 Q N 5.868 125.696 119.800 0.048 0.000 2.293 156 Q HA 0.176 4.483 4.340 -0.055 0.000 0.251 156 Q C 0.428 176.448 176.000 0.032 0.000 0.930 156 Q CA -0.229 55.595 55.803 0.034 0.000 0.893 156 Q CB 1.337 30.093 28.738 0.028 0.000 1.215 156 Q HN 0.504 nan 8.270 nan 0.000 0.425 157 K N 0.377 120.793 120.400 0.026 0.000 2.504 157 K HA 0.085 4.372 4.320 -0.055 0.000 0.195 157 K C 0.719 177.330 176.600 0.019 0.000 1.036 157 K CA 0.612 56.913 56.287 0.023 0.000 0.984 157 K CB -0.003 32.508 32.500 0.018 0.000 0.788 157 K HN 0.540 nan 8.250 nan 0.000 0.488 158 L N 0.000 121.234 121.223 0.018 0.000 2.949 158 L HA 0.000 4.307 4.340 -0.055 0.000 0.249 158 L CA 0.000 nan 54.840 nan 0.000 0.813 158 L CB 0.000 nan 42.059 nan 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502