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 3h7a_1_A DATA FIRST_RESID 3 DATA SEQUENCE PRNATVAVIG AGDYIGAEIA KKFAAEGFTV FAGRRNGEKL APLVAEIEAA DATA SEQUENCE GGRIVARSLD ARNEDEVTAF LNAADAHAPL EVTIFNVGAN VNFPILETTD DATA SEQUENCE RVFRKVWEMA CWAGFVSGRE SARLMLAHGQ GKIFFTGATA SLRGGSGFAA DATA SEQUENCE FASAKFGLRA VAQSMARELM PKNIHVAHLI IDXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXM PPAAVAGAYW QLYQQPKSAW TFEMEIRPY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.231 177.300 -0.115 0.000 1.155 3 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 3 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 4 R N -0.191 120.195 120.500 -0.190 0.000 2.334 4 R HA 0.141 4.481 4.340 0.000 0.000 0.212 4 R C -0.216 176.014 176.300 -0.118 0.000 0.897 4 R CA -0.018 55.927 56.100 -0.258 0.000 1.056 4 R CB -0.214 29.660 30.300 -0.710 0.000 1.046 4 R HN 0.519 nan 8.270 nan 0.000 0.513 5 N N 0.694 119.361 118.700 -0.054 0.000 2.725 5 N HA -0.195 4.545 4.740 0.000 0.000 0.251 5 N C -0.669 174.854 175.510 0.022 0.000 1.031 5 N CA 1.210 54.258 53.050 -0.003 0.000 0.720 5 N CB -1.056 37.423 38.487 -0.014 0.000 0.930 5 N HN 0.355 nan 8.380 nan 0.000 0.543 6 A N -0.932 121.937 122.820 0.081 0.000 2.612 6 A HA 0.776 5.096 4.320 0.000 0.000 0.293 6 A C 0.063 177.797 177.584 0.249 0.000 1.075 6 A CA -0.150 51.975 52.037 0.146 0.000 0.680 6 A CB 1.348 20.493 19.000 0.241 0.000 1.279 6 A HN 0.269 nan 8.150 nan 0.000 0.411 7 T N -1.336 113.297 114.554 0.132 0.000 2.925 7 T HA 0.737 5.087 4.350 0.000 0.000 0.285 7 T C -0.657 174.007 174.700 -0.060 0.000 1.021 7 T CA -0.729 61.414 62.100 0.071 0.000 1.042 7 T CB 1.500 70.311 68.868 -0.095 0.000 1.037 7 T HN 0.965 nan 8.240 nan 0.000 0.481 8 V N 1.360 121.208 119.914 -0.110 0.000 2.531 8 V HA 0.702 4.822 4.120 0.000 0.000 0.301 8 V C 0.169 176.147 176.094 -0.192 0.000 1.034 8 V CA -1.094 61.004 62.300 -0.337 0.000 0.865 8 V CB 1.374 32.835 31.823 -0.603 0.000 0.995 8 V HN 1.286 nan 8.190 nan 0.000 0.424 9 A N 4.959 127.661 122.820 -0.197 0.000 2.276 9 A HA 0.720 5.041 4.320 0.000 0.000 0.300 9 A C -0.470 177.093 177.584 -0.036 0.000 1.235 9 A CA -0.357 51.687 52.037 0.012 0.000 0.867 9 A CB 0.703 19.747 19.000 0.074 0.000 1.137 9 A HN 0.714 nan 8.150 nan 0.000 0.527 10 V N 5.145 125.094 119.914 0.057 0.000 2.311 10 V HA 0.252 4.372 4.120 0.000 0.000 0.275 10 V C -0.201 175.854 176.094 -0.064 0.000 1.022 10 V CA -0.019 62.244 62.300 -0.062 0.000 0.830 10 V CB 0.629 32.408 31.823 -0.073 0.000 1.012 10 V HN 0.737 nan 8.190 nan 0.000 0.452 11 I N 4.609 125.083 120.570 -0.159 0.000 2.291 11 I HA 0.617 4.787 4.170 0.000 0.000 0.290 11 I C 0.968 176.887 176.117 -0.330 0.000 1.050 11 I CA 0.134 61.263 61.300 -0.285 0.000 1.245 11 I CB 1.080 38.969 38.000 -0.185 0.000 1.405 11 I HN 0.849 nan 8.210 nan 0.000 0.478 12 G N 4.569 113.201 108.800 -0.280 0.000 2.797 12 G HA2 -0.046 3.914 3.960 0.000 0.000 0.192 12 G HA3 -0.046 3.914 3.960 0.000 0.000 0.192 12 G C 0.256 175.064 174.900 -0.154 0.000 1.101 12 G CA -0.186 44.771 45.100 -0.238 0.000 0.930 12 G HN 0.819 nan 8.290 nan 0.000 0.512 13 A N -0.348 122.398 122.820 -0.123 0.000 2.379 13 A HA 0.652 4.972 4.320 0.000 0.000 0.236 13 A C 2.077 179.610 177.584 -0.084 0.000 1.272 13 A CA 1.484 53.473 52.037 -0.080 0.000 0.886 13 A CB 0.101 19.069 19.000 -0.053 0.000 0.962 13 A HN 1.610 nan 8.150 nan 0.000 0.504 14 G N 0.239 108.982 108.800 -0.095 0.000 2.880 14 G HA2 0.181 4.141 3.960 0.000 0.000 0.209 14 G HA3 0.181 4.141 3.960 0.000 0.000 0.209 14 G C 0.286 175.113 174.900 -0.123 0.000 1.157 14 G CA 0.561 45.600 45.100 -0.102 0.000 0.779 14 G HN 0.630 nan 8.290 nan 0.000 0.539 15 D N -1.434 118.907 120.400 -0.097 0.000 2.487 15 D HA 0.220 4.860 4.640 0.000 0.000 0.262 15 D C 0.791 177.033 176.300 -0.096 0.000 1.130 15 D CA -1.238 52.711 54.000 -0.085 0.000 1.038 15 D CB 0.333 41.137 40.800 0.006 0.000 1.142 15 D HN 0.027 nan 8.370 nan 0.000 0.575 16 Y N -0.569 119.726 120.300 -0.009 0.000 2.224 16 Y HA -0.022 4.528 4.550 0.000 0.000 0.289 16 Y C 2.317 178.222 175.900 0.008 0.000 1.146 16 Y CA 0.887 58.985 58.100 -0.003 0.000 1.182 16 Y CB -0.427 38.030 38.460 -0.006 0.000 0.983 16 Y HN 0.266 nan 8.280 nan 0.000 0.524 17 I N -0.674 119.995 120.570 0.166 0.000 2.179 17 I HA -0.270 3.900 4.170 0.000 0.000 0.242 17 I C 2.674 178.849 176.117 0.097 0.000 1.088 17 I CA 1.510 62.881 61.300 0.119 0.000 1.357 17 I CB -0.883 37.178 38.000 0.100 0.000 1.051 17 I HN 0.288 nan 8.210 nan 0.000 0.409 18 G N 0.426 109.255 108.800 0.049 0.000 2.446 18 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 18 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 18 G C 1.864 176.774 174.900 0.016 0.000 1.168 18 G CA 0.883 45.989 45.100 0.010 0.000 0.771 18 G HN 0.496 nan 8.290 nan 0.000 0.551 19 A N 0.670 123.492 122.820 0.002 0.000 1.883 19 A HA -0.080 4.240 4.320 0.000 0.000 0.217 19 A C 2.253 179.863 177.584 0.042 0.000 1.186 19 A CA 2.072 54.110 52.037 0.001 0.000 0.624 19 A CB -0.354 18.626 19.000 -0.034 0.000 0.822 19 A HN 0.312 nan 8.150 nan 0.000 0.444 20 E N -0.216 120.029 120.200 0.075 0.000 2.106 20 E HA -0.113 4.237 4.350 0.000 0.000 0.192 20 E C 1.981 178.651 176.600 0.116 0.000 0.984 20 E CA 0.940 57.392 56.400 0.087 0.000 0.806 20 E CB -0.380 29.377 29.700 0.096 0.000 0.750 20 E HN 0.752 nan 8.360 nan 0.000 0.458 21 I N 1.157 121.821 120.570 0.157 0.000 2.179 21 I HA -0.258 3.912 4.170 0.000 0.000 0.242 21 I C 2.524 178.790 176.117 0.249 0.000 1.088 21 I CA 1.076 62.528 61.300 0.255 0.000 1.357 21 I CB -0.373 37.747 38.000 0.200 0.000 1.051 21 I HN -0.007 nan 8.210 nan 0.000 0.409 22 A N 0.934 123.826 122.820 0.119 0.000 1.865 22 A HA -0.253 4.067 4.320 0.000 0.000 0.217 22 A C 2.342 179.980 177.584 0.090 0.000 1.191 22 A CA 1.811 53.900 52.037 0.086 0.000 0.623 22 A CB -0.555 18.462 19.000 0.029 0.000 0.826 22 A HN 0.306 nan 8.150 nan 0.000 0.444 23 K N -0.627 119.807 120.400 0.057 0.000 2.044 23 K HA -0.232 4.088 4.320 0.000 0.000 0.210 23 K C 2.241 178.837 176.600 -0.008 0.000 1.049 23 K CA 1.834 58.132 56.287 0.019 0.000 0.927 23 K CB -0.175 32.330 32.500 0.009 0.000 0.713 23 K HN 0.373 nan 8.250 nan 0.000 0.443 24 K N 0.894 121.292 120.400 -0.005 0.000 2.002 24 K HA -0.108 4.212 4.320 0.000 0.000 0.209 24 K C 1.801 178.242 176.600 -0.265 0.000 1.048 24 K CA 1.557 57.746 56.287 -0.164 0.000 0.930 24 K CB -0.425 31.972 32.500 -0.172 0.000 0.714 24 K HN 0.020 nan 8.250 nan 0.000 0.438 25 F N 0.410 120.313 119.950 -0.079 0.000 2.293 25 F HA 0.014 4.541 4.527 0.000 0.000 0.300 25 F C 2.205 178.047 175.800 0.070 0.000 1.086 25 F CA 0.872 58.859 58.000 -0.021 0.000 1.375 25 F CB -0.425 38.524 39.000 -0.086 0.000 1.045 25 F HN 0.146 nan 8.300 nan 0.000 0.516 26 A N 0.219 123.138 122.820 0.165 0.000 1.877 26 A HA -0.088 4.232 4.320 0.000 0.000 0.216 26 A C 2.419 180.006 177.584 0.005 0.000 1.186 26 A CA 1.628 53.719 52.037 0.089 0.000 0.620 26 A CB -1.281 17.746 19.000 0.044 0.000 0.822 26 A HN 0.285 nan 8.150 nan 0.000 0.443 27 A N -0.357 122.424 122.820 -0.065 0.000 1.978 27 A HA -0.140 4.180 4.320 0.000 0.000 0.220 27 A C 1.679 179.158 177.584 -0.174 0.000 1.170 27 A CA 1.621 53.584 52.037 -0.125 0.000 0.636 27 A CB -0.347 18.555 19.000 -0.164 0.000 0.810 27 A HN 0.472 nan 8.150 nan 0.000 0.448 28 E N -1.223 118.836 120.200 -0.234 0.000 2.494 28 E HA 0.193 4.543 4.350 0.000 0.000 0.193 28 E C 1.157 177.671 176.600 -0.143 0.000 1.074 28 E CA 0.658 56.906 56.400 -0.253 0.000 0.867 28 E CB -0.195 29.171 29.700 -0.555 0.000 0.924 28 E HN 0.823 nan 8.360 nan 0.000 0.502 29 G N 1.036 109.783 108.800 -0.088 0.000 2.159 29 G HA2 -0.256 3.704 3.960 0.000 0.000 0.227 29 G HA3 -0.256 3.704 3.960 0.000 0.000 0.227 29 G C -0.002 174.813 174.900 -0.141 0.000 0.986 29 G CA -0.329 44.700 45.100 -0.120 0.000 0.651 29 G HN 0.177 nan 8.290 nan 0.000 0.523 30 F N 1.565 121.539 119.950 0.039 0.000 2.389 30 F HA 0.524 5.051 4.527 0.000 0.000 0.337 30 F C 1.296 177.121 175.800 0.042 0.000 1.112 30 F CA 0.201 58.236 58.000 0.058 0.000 1.192 30 F CB 1.166 40.224 39.000 0.096 0.000 1.185 30 F HN -0.076 nan 8.300 nan 0.000 0.552 31 T N 3.141 117.845 114.554 0.251 0.000 2.723 31 T HA 0.319 4.669 4.350 0.000 0.000 0.297 31 T C -0.141 174.654 174.700 0.157 0.000 0.925 31 T CA -0.445 61.742 62.100 0.145 0.000 1.030 31 T CB 0.290 69.230 68.868 0.119 0.000 0.905 31 T HN 0.208 nan 8.240 nan 0.000 0.502 32 V N 4.812 124.778 119.914 0.087 0.000 2.498 32 V HA 0.342 4.462 4.120 0.000 0.000 0.279 32 V C -0.261 175.855 176.094 0.038 0.000 1.048 32 V CA -0.553 61.787 62.300 0.067 0.000 0.967 32 V CB 0.465 32.311 31.823 0.037 0.000 0.988 32 V HN 0.702 nan 8.190 nan 0.000 0.473 33 F N 3.684 123.549 119.950 -0.142 0.000 2.361 33 F HA 0.665 5.192 4.527 0.000 0.000 0.364 33 F C 0.531 176.382 175.800 0.086 0.000 1.120 33 F CA -0.535 57.360 58.000 -0.174 0.000 1.102 33 F CB 1.324 40.045 39.000 -0.466 0.000 1.183 33 F HN 0.523 nan 8.300 nan 0.000 0.476 34 A N 2.921 125.843 122.820 0.170 0.000 2.304 34 A HA 0.811 5.131 4.320 0.000 0.000 0.323 34 A C -0.013 177.743 177.584 0.287 0.000 1.195 34 A CA -0.403 51.754 52.037 0.200 0.000 0.826 34 A CB 0.648 19.669 19.000 0.035 0.000 1.184 34 A HN 0.834 nan 8.150 nan 0.000 0.496 35 G N 1.501 110.370 108.800 0.115 0.000 2.566 35 G HA2 0.684 4.644 3.960 0.000 0.000 0.311 35 G HA3 0.684 4.644 3.960 0.000 0.000 0.311 35 G C -0.535 174.265 174.900 -0.166 0.000 1.322 35 G CA -0.772 44.253 45.100 -0.125 0.000 0.969 35 G HN 1.132 nan 8.290 nan 0.000 0.490 36 R N 0.502 120.935 120.500 -0.112 0.000 2.752 36 R HA 0.538 4.878 4.340 0.000 0.000 0.271 36 R C 0.646 176.902 176.300 -0.073 0.000 1.026 36 R CA -1.032 55.006 56.100 -0.103 0.000 0.901 36 R CB 1.374 31.625 30.300 -0.081 0.000 1.243 36 R HN 0.419 nan 8.270 nan 0.000 0.463 37 R N 0.487 120.951 120.500 -0.059 0.000 2.080 37 R HA -0.097 4.243 4.340 0.000 0.000 0.236 37 R C 0.190 176.478 176.300 -0.021 0.000 1.137 37 R CA 2.081 58.161 56.100 -0.034 0.000 0.943 37 R CB -0.343 29.944 30.300 -0.022 0.000 0.846 37 R HN 0.605 nan 8.270 nan 0.000 0.431 38 N N -0.233 118.452 118.700 -0.024 0.000 2.527 38 N HA 0.117 4.857 4.740 0.000 0.000 0.236 38 N C 0.262 175.759 175.510 -0.022 0.000 0.999 38 N CA -0.009 53.030 53.050 -0.018 0.000 0.935 38 N CB 1.430 39.906 38.487 -0.018 0.000 1.132 38 N HN 0.289 nan 8.380 nan 0.000 0.511 39 G N 2.174 110.967 108.800 -0.012 0.000 2.509 39 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 39 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 39 G C 0.930 175.818 174.900 -0.020 0.000 1.124 39 G CA 0.320 45.414 45.100 -0.011 0.000 0.776 39 G HN 0.639 nan 8.290 nan 0.000 0.547 40 E N 0.508 120.696 120.200 -0.019 0.000 2.274 40 E HA -0.044 4.306 4.350 0.000 0.000 0.194 40 E C 1.991 178.573 176.600 -0.030 0.000 0.996 40 E CA 0.460 56.846 56.400 -0.023 0.000 0.840 40 E CB -0.032 29.658 29.700 -0.017 0.000 0.772 40 E HN 0.404 nan 8.360 nan 0.000 0.491 41 K N 0.552 120.932 120.400 -0.034 0.000 2.439 41 K HA 0.027 4.347 4.320 0.000 0.000 0.197 41 K C 1.813 178.380 176.600 -0.054 0.000 1.041 41 K CA 0.240 56.500 56.287 -0.045 0.000 0.970 41 K CB 0.113 32.584 32.500 -0.050 0.000 0.773 41 K HN 0.089 nan 8.250 nan 0.000 0.479 42 L N 0.029 121.223 121.223 -0.049 0.000 2.492 42 L HA 0.004 4.344 4.340 0.000 0.000 0.223 42 L C 2.278 179.117 176.870 -0.051 0.000 1.132 42 L CA 0.081 54.889 54.840 -0.053 0.000 0.850 42 L CB -0.306 41.724 42.059 -0.047 0.000 0.966 42 L HN 0.134 nan 8.230 nan 0.000 0.454 43 A N 1.177 123.970 122.820 -0.045 0.000 1.892 43 A HA -0.146 4.174 4.320 0.000 0.000 0.218 43 A C -0.025 177.535 177.584 -0.040 0.000 1.188 43 A CA 1.689 53.700 52.037 -0.042 0.000 0.631 43 A CB -1.677 17.302 19.000 -0.035 0.000 0.822 43 A HN 0.270 nan 8.150 nan 0.000 0.447 44 P HA -0.149 nan 4.420 nan 0.000 0.215 44 P C 1.664 178.942 177.300 -0.037 0.000 1.153 44 P CA 0.953 64.031 63.100 -0.036 0.000 0.853 44 P CB -0.098 31.579 31.700 -0.038 0.000 0.788 45 L N -0.605 120.591 121.223 -0.044 0.000 2.046 45 L HA -0.134 4.206 4.340 0.000 0.000 0.208 45 L C 2.187 179.033 176.870 -0.040 0.000 1.077 45 L CA 1.761 56.576 54.840 -0.041 0.000 0.747 45 L CB -1.124 40.906 42.059 -0.048 0.000 0.896 45 L HN -0.205 nan 8.230 nan 0.000 0.432 46 V N 0.127 120.012 119.914 -0.048 0.000 2.287 46 V HA -0.340 3.780 4.120 0.000 0.000 0.248 46 V C 2.797 178.865 176.094 -0.044 0.000 1.053 46 V CA 1.809 64.076 62.300 -0.055 0.000 1.027 46 V CB -1.431 30.352 31.823 -0.066 0.000 0.646 46 V HN 0.624 nan 8.190 nan 0.000 0.447 47 A N -0.829 121.968 122.820 -0.038 0.000 1.902 47 A HA -0.272 4.048 4.320 0.000 0.000 0.217 47 A C 2.302 179.871 177.584 -0.026 0.000 1.181 47 A CA 2.009 54.028 52.037 -0.030 0.000 0.623 47 A CB -0.513 18.471 19.000 -0.027 0.000 0.818 47 A HN 0.617 nan 8.150 nan 0.000 0.443 48 E N -0.275 119.910 120.200 -0.025 0.000 2.031 48 E HA -0.169 4.181 4.350 0.000 0.000 0.193 48 E C 1.948 178.535 176.600 -0.021 0.000 0.994 48 E CA 1.330 57.718 56.400 -0.020 0.000 0.800 48 E CB -0.200 29.489 29.700 -0.017 0.000 0.752 48 E HN 0.667 nan 8.360 nan 0.000 0.447 49 I N 0.882 121.437 120.570 -0.025 0.000 2.226 49 I HA -0.251 3.919 4.170 0.000 0.000 0.245 49 I C 2.276 178.377 176.117 -0.026 0.000 1.100 49 I CA 1.261 62.546 61.300 -0.024 0.000 1.374 49 I CB -0.219 37.766 38.000 -0.025 0.000 1.057 49 I HN 0.157 nan 8.210 nan 0.000 0.413 50 E N 0.740 120.922 120.200 -0.029 0.000 2.152 50 E HA -0.151 4.199 4.350 0.000 0.000 0.192 50 E C 2.317 178.904 176.600 -0.022 0.000 0.983 50 E CA 1.020 57.404 56.400 -0.027 0.000 0.818 50 E CB -0.098 29.583 29.700 -0.032 0.000 0.758 50 E HN 0.490 nan 8.360 nan 0.000 0.467 51 A N 1.479 124.287 122.820 -0.021 0.000 1.933 51 A HA -0.089 4.231 4.320 0.000 0.000 0.218 51 A C 2.330 179.903 177.584 -0.018 0.000 1.175 51 A CA 1.526 53.553 52.037 -0.018 0.000 0.628 51 A CB -0.462 18.528 19.000 -0.017 0.000 0.814 51 A HN 0.272 nan 8.150 nan 0.000 0.444 52 A N -1.935 120.873 122.820 -0.020 0.000 2.209 52 A HA 0.367 4.687 4.320 0.000 0.000 0.212 52 A C 1.849 179.418 177.584 -0.024 0.000 1.158 52 A CA 1.390 53.413 52.037 -0.023 0.000 0.742 52 A CB -0.928 18.057 19.000 -0.026 0.000 0.790 52 A HN 1.919 nan 8.150 nan 0.000 0.472 53 G N -2.466 106.322 108.800 -0.021 0.000 2.176 53 G HA2 -0.016 3.944 3.960 0.000 0.000 0.232 53 G HA3 -0.016 3.944 3.960 0.000 0.000 0.232 53 G C 0.684 175.572 174.900 -0.019 0.000 0.986 53 G CA 0.222 45.310 45.100 -0.020 0.000 0.643 53 G HN 1.360 nan 8.290 nan 0.000 0.522 54 G N -0.549 108.239 108.800 -0.021 0.000 2.562 54 G HA2 0.620 4.580 3.960 0.000 0.000 0.275 54 G HA3 0.620 4.580 3.960 0.000 0.000 0.275 54 G C -0.070 174.821 174.900 -0.014 0.000 1.196 54 G CA -0.694 44.397 45.100 -0.015 0.000 0.908 54 G HN 0.495 nan 8.290 nan 0.000 0.524 55 R N -0.563 119.934 120.500 -0.005 0.000 2.494 55 R HA 0.663 5.003 4.340 0.000 0.000 0.305 55 R C -0.778 175.492 176.300 -0.049 0.000 0.959 55 R CA -0.516 55.572 56.100 -0.020 0.000 0.864 55 R CB 2.143 32.449 30.300 0.011 0.000 1.159 55 R HN 0.462 nan 8.270 nan 0.000 0.446 56 I N 1.793 122.296 120.570 -0.112 0.000 2.743 56 I HA 0.332 4.502 4.170 0.000 0.000 0.292 56 I C -1.602 174.333 176.117 -0.303 0.000 1.343 56 I CA -0.965 60.230 61.300 -0.174 0.000 1.038 56 I CB 2.097 40.032 38.000 -0.107 0.000 1.311 56 I HN 0.337 nan 8.210 nan 0.000 0.426 57 V N 6.748 126.336 119.914 -0.544 0.000 2.448 57 V HA 0.744 4.864 4.120 0.000 0.000 0.295 57 V C 0.260 176.038 176.094 -0.526 0.000 1.025 57 V CA -0.445 61.431 62.300 -0.706 0.000 0.859 57 V CB 1.434 32.421 31.823 -1.394 0.000 0.988 57 V HN 0.785 nan 8.190 nan 0.000 0.431 58 A N 5.999 128.647 122.820 -0.288 0.000 2.292 58 A HA 0.889 5.209 4.320 0.000 0.000 0.319 58 A C -0.116 177.433 177.584 -0.059 0.000 1.206 58 A CA -0.623 51.339 52.037 -0.125 0.000 0.835 58 A CB 0.784 19.733 19.000 -0.086 0.000 1.164 58 A HN 0.847 nan 8.150 nan 0.000 0.505 59 R N 1.196 121.745 120.500 0.081 0.000 2.744 59 R HA 0.509 4.849 4.340 0.000 0.000 0.279 59 R C -0.741 175.631 176.300 0.120 0.000 0.977 59 R CA -0.585 55.600 56.100 0.142 0.000 0.906 59 R CB 2.336 32.828 30.300 0.320 0.000 1.197 59 R HN 0.715 nan 8.270 nan 0.000 0.463 60 S N 1.914 117.659 115.700 0.075 0.000 2.549 60 S HA 0.335 4.805 4.470 0.000 0.000 0.279 60 S C -0.771 173.855 174.600 0.044 0.000 1.321 60 S CA -0.238 57.985 58.200 0.038 0.000 1.054 60 S CB 0.556 63.773 63.200 0.027 0.000 0.899 60 S HN 0.332 nan 8.310 nan 0.000 0.497 61 L N 3.360 124.571 121.223 -0.020 0.000 2.562 61 L HA 0.480 4.820 4.340 0.000 0.000 0.266 61 L C -1.720 175.111 176.870 -0.066 0.000 0.949 61 L CA -0.395 54.405 54.840 -0.066 0.000 0.879 61 L CB 2.111 44.015 42.059 -0.258 0.000 1.278 61 L HN 0.508 nan 8.230 nan 0.000 0.404 62 D N 3.835 124.221 120.400 -0.023 0.000 2.443 62 D HA 0.507 5.147 4.640 0.000 0.000 0.221 62 D C 0.835 177.140 176.300 0.010 0.000 1.097 62 D CA 0.311 54.310 54.000 -0.002 0.000 0.865 62 D CB 1.991 42.808 40.800 0.028 0.000 1.034 62 D HN 0.708 nan 8.370 nan 0.000 0.511 63 A N 4.631 127.449 122.820 -0.003 0.000 2.067 63 A HA -0.135 4.185 4.320 0.000 0.000 0.219 63 A C 1.993 179.632 177.584 0.092 0.000 1.158 63 A CA 0.812 52.862 52.037 0.022 0.000 0.661 63 A CB -0.195 18.829 19.000 0.041 0.000 0.801 63 A HN 0.625 nan 8.150 nan 0.000 0.452 64 R N -0.131 120.448 120.500 0.132 0.000 2.193 64 R HA -0.074 4.266 4.340 0.000 0.000 0.229 64 R C 0.418 176.897 176.300 0.299 0.000 1.110 64 R CA 0.791 57.033 56.100 0.236 0.000 0.988 64 R CB -0.276 30.126 30.300 0.171 0.000 0.871 64 R HN 0.426 nan 8.270 nan 0.000 0.458 65 N N 1.981 120.790 118.700 0.182 0.000 2.415 65 N HA -0.057 4.683 4.740 0.000 0.000 0.246 65 N C 0.911 176.509 175.510 0.146 0.000 1.078 65 N CA 0.006 53.161 53.050 0.176 0.000 0.942 65 N CB 0.894 39.446 38.487 0.109 0.000 1.140 65 N HN 0.193 nan 8.380 nan 0.000 0.501 66 E N 2.856 123.188 120.200 0.221 0.000 2.160 66 E HA -0.223 4.127 4.350 0.000 0.000 0.195 66 E C -0.032 176.595 176.600 0.044 0.000 0.991 66 E CA 1.256 57.703 56.400 0.077 0.000 0.810 66 E CB -0.025 29.770 29.700 0.157 0.000 0.742 66 E HN 0.487 nan 8.360 nan 0.000 0.466 67 D N 1.522 121.973 120.400 0.084 0.000 2.117 67 D HA -0.115 4.525 4.640 0.000 0.000 0.198 67 D C 1.889 178.223 176.300 0.057 0.000 0.982 67 D CA 1.169 55.206 54.000 0.063 0.000 0.828 67 D CB -0.217 40.626 40.800 0.071 0.000 0.967 67 D HN 0.442 nan 8.370 nan 0.000 0.464 68 E N 0.208 120.446 120.200 0.065 0.000 2.107 68 E HA -0.078 4.272 4.350 0.000 0.000 0.191 68 E C 2.261 178.909 176.600 0.081 0.000 0.982 68 E CA 0.354 56.798 56.400 0.074 0.000 0.809 68 E CB 0.199 29.936 29.700 0.062 0.000 0.756 68 E HN 0.058 nan 8.360 nan 0.000 0.459 69 V N 1.220 121.153 119.914 0.031 0.000 2.295 69 V HA -0.246 3.874 4.120 0.000 0.000 0.246 69 V C 2.298 178.422 176.094 0.049 0.000 1.049 69 V CA 2.174 64.478 62.300 0.007 0.000 1.024 69 V CB -0.648 31.128 31.823 -0.079 0.000 0.648 69 V HN 0.340 nan 8.190 nan 0.000 0.447 70 T N 0.429 114.985 114.554 0.003 0.000 2.746 70 T HA -0.163 4.187 4.350 0.000 0.000 0.267 70 T C 2.018 176.734 174.700 0.027 0.000 1.039 70 T CA 1.582 63.677 62.100 -0.009 0.000 1.142 70 T CB -0.428 68.423 68.868 -0.029 0.000 0.866 70 T HN 0.562 nan 8.240 nan 0.000 0.444 71 A N 0.859 123.715 122.820 0.060 0.000 1.930 71 A HA 0.038 4.358 4.320 0.000 0.000 0.217 71 A C 1.994 179.636 177.584 0.097 0.000 1.175 71 A CA 1.057 53.133 52.037 0.066 0.000 0.627 71 A CB -0.944 18.102 19.000 0.076 0.000 0.815 71 A HN 0.467 nan 8.150 nan 0.000 0.443 72 F N 0.637 120.585 119.950 -0.004 0.000 2.069 72 F HA -0.181 4.346 4.527 0.000 0.000 0.298 72 F C 1.924 177.693 175.800 -0.052 0.000 1.113 72 F CA 1.985 59.994 58.000 0.015 0.000 1.214 72 F CB -0.199 38.812 39.000 0.020 0.000 0.978 72 F HN 0.145 nan 8.300 nan 0.000 0.474 73 L N -0.124 121.151 121.223 0.087 0.000 2.109 73 L HA -0.207 4.133 4.340 0.000 0.000 0.207 73 L C 2.192 178.956 176.870 -0.177 0.000 1.086 73 L CA 0.948 55.744 54.840 -0.074 0.000 0.760 73 L CB -0.851 41.202 42.059 -0.009 0.000 0.910 73 L HN 0.143 nan 8.230 nan 0.000 0.437 74 N N 0.598 119.231 118.700 -0.112 0.000 2.104 74 N HA -0.171 4.569 4.740 0.000 0.000 0.190 74 N C 1.903 177.313 175.510 -0.167 0.000 1.024 74 N CA 1.618 54.600 53.050 -0.112 0.000 0.853 74 N CB -0.390 38.063 38.487 -0.057 0.000 1.008 74 N HN 0.307 nan 8.380 nan 0.000 0.424 75 A N 0.976 123.684 122.820 -0.188 0.000 1.883 75 A HA -0.056 4.264 4.320 0.000 0.000 0.217 75 A C 2.379 179.629 177.584 -0.556 0.000 1.186 75 A CA 2.212 54.125 52.037 -0.207 0.000 0.624 75 A CB -1.054 17.906 19.000 -0.067 0.000 0.822 75 A HN 0.332 nan 8.150 nan 0.000 0.444 76 A N -0.167 122.030 122.820 -1.038 0.000 1.865 76 A HA -0.260 4.060 4.320 0.000 0.000 0.217 76 A C 1.886 179.058 177.584 -0.688 0.000 1.191 76 A CA 2.358 53.459 52.037 -1.561 0.000 0.623 76 A CB -0.892 17.419 19.000 -1.149 0.000 0.826 76 A HN 0.542 nan 8.150 nan 0.000 0.444 77 D N -0.707 119.465 120.400 -0.380 0.000 2.178 77 D HA 0.022 4.662 4.640 0.000 0.000 0.201 77 D C 1.984 178.228 176.300 -0.093 0.000 0.980 77 D CA 1.345 55.251 54.000 -0.157 0.000 0.842 77 D CB -0.159 40.607 40.800 -0.057 0.000 0.948 77 D HN 0.362 nan 8.370 nan 0.000 0.472 78 A N -0.895 121.855 122.820 -0.116 0.000 1.930 78 A HA -0.180 4.140 4.320 0.000 0.000 0.217 78 A C 2.037 179.604 177.584 -0.027 0.000 1.175 78 A CA 1.863 53.867 52.037 -0.054 0.000 0.627 78 A CB -0.918 18.057 19.000 -0.042 0.000 0.815 78 A HN 0.477 nan 8.150 nan 0.000 0.443 79 H N -0.725 118.270 119.070 -0.124 0.000 2.276 79 H HA 0.343 4.899 4.556 0.000 0.000 0.301 79 H C 0.681 175.991 175.328 -0.030 0.000 1.073 79 H CA 1.488 57.518 56.048 -0.030 0.000 1.311 79 H CB -0.056 29.757 29.762 0.085 0.000 1.379 79 H HN 0.573 nan 8.280 nan 0.000 0.494 80 A N -0.841 122.027 122.820 0.080 0.000 2.612 80 A HA 0.433 4.753 4.320 0.000 0.000 0.293 80 A C -2.743 174.806 177.584 -0.059 0.000 1.075 80 A CA -1.554 50.494 52.037 0.020 0.000 0.680 80 A CB 0.873 19.941 19.000 0.113 0.000 1.279 80 A HN 0.073 nan 8.150 nan 0.000 0.411 81 P HA 0.123 nan 4.420 nan 0.000 0.258 81 P C -0.313 176.843 177.300 -0.240 0.000 1.172 81 P CA 0.225 63.078 63.100 -0.411 0.000 0.762 81 P CB 0.123 31.365 31.700 -0.763 0.000 0.764 82 L N 4.512 125.638 121.223 -0.163 0.000 2.530 82 L HA -0.012 4.328 4.340 0.000 0.000 0.273 82 L C 1.089 177.888 176.870 -0.119 0.000 1.141 82 L CA 1.113 55.870 54.840 -0.139 0.000 0.905 82 L CB -0.353 41.629 42.059 -0.128 0.000 1.202 82 L HN 0.418 nan 8.230 nan 0.000 0.473 83 E N 2.980 123.110 120.200 -0.117 0.000 2.372 83 E HA 0.179 4.529 4.350 0.000 0.000 0.201 83 E C -0.615 175.866 176.600 -0.198 0.000 0.938 83 E CA 0.147 56.504 56.400 -0.073 0.000 0.944 83 E CB 0.833 30.597 29.700 0.108 0.000 0.937 83 E HN 0.448 nan 8.360 nan 0.000 0.495 84 V N 1.062 120.755 119.914 -0.370 0.000 2.709 84 V HA 0.335 4.455 4.120 0.000 0.000 0.308 84 V C -0.415 175.354 176.094 -0.542 0.000 1.062 84 V CA -0.790 61.167 62.300 -0.571 0.000 0.901 84 V CB 2.027 33.351 31.823 -0.832 0.000 1.003 84 V HN -0.067 nan 8.190 nan 0.000 0.425 85 T N 5.507 119.727 114.554 -0.556 0.000 2.812 85 T HA 0.707 5.057 4.350 0.000 0.000 0.282 85 T C -0.528 173.854 174.700 -0.529 0.000 0.990 85 T CA -0.145 61.688 62.100 -0.444 0.000 0.960 85 T CB 1.115 69.782 68.868 -0.334 0.000 0.948 85 T HN 0.436 nan 8.240 nan 0.000 0.438 86 I N 3.568 123.870 120.570 -0.446 0.000 2.382 86 I HA 0.402 4.572 4.170 0.000 0.000 0.285 86 I C -0.854 175.122 176.117 -0.235 0.000 1.007 86 I CA -0.795 60.245 61.300 -0.435 0.000 1.142 86 I CB 1.165 38.808 38.000 -0.595 0.000 1.289 86 I HN 0.542 nan 8.210 nan 0.000 0.453 87 F N 6.903 126.666 119.950 -0.312 0.000 2.405 87 F HA 0.435 4.962 4.527 0.000 0.000 0.355 87 F C 0.216 176.018 175.800 0.003 0.000 1.121 87 F CA -0.255 57.663 58.000 -0.137 0.000 1.112 87 F CB 0.730 39.697 39.000 -0.054 0.000 1.126 87 F HN 0.438 nan 8.300 nan 0.000 0.481 88 N N 5.115 123.438 118.700 -0.628 0.000 2.664 88 N HA 0.262 5.002 4.740 0.000 0.000 0.287 88 N C -2.166 173.078 175.510 -0.444 0.000 1.869 88 N CA -0.165 52.676 53.050 -0.347 0.000 0.832 88 N CB 0.720 39.113 38.487 -0.157 0.000 1.293 88 N HN 0.256 nan 8.380 nan 0.000 0.498 89 V N 0.763 120.268 119.914 -0.682 0.000 2.350 89 V HA 0.745 4.865 4.120 0.000 0.000 0.285 89 V C 1.040 177.091 176.094 -0.072 0.000 1.014 89 V CA -0.671 61.392 62.300 -0.394 0.000 0.831 89 V CB 1.054 32.588 31.823 -0.481 0.000 1.000 89 V HN 0.386 nan 8.190 nan 0.000 0.433 90 G N 3.007 111.821 108.800 0.024 0.000 2.557 90 G HA2 0.705 4.665 3.960 0.000 0.000 0.302 90 G HA3 0.705 4.665 3.960 0.000 0.000 0.302 90 G C 0.042 175.050 174.900 0.181 0.000 1.311 90 G CA -0.091 45.116 45.100 0.178 0.000 1.030 90 G HN 1.345 nan 8.290 nan 0.000 0.509 91 A N -0.395 122.539 122.820 0.189 0.000 2.716 91 A HA 0.205 4.525 4.320 0.000 0.000 0.206 91 A C 0.072 177.475 177.584 -0.303 0.000 1.811 91 A CA -0.496 51.594 52.037 0.089 0.000 1.537 91 A CB -0.753 18.418 19.000 0.285 0.000 0.975 91 A HN 0.492 nan 8.150 nan 0.000 0.698 92 N N 1.771 120.057 118.700 -0.689 0.000 2.394 92 N HA 0.252 4.992 4.740 0.000 0.000 0.288 92 N C -0.064 175.183 175.510 -0.439 0.000 1.272 92 N CA 1.208 53.585 53.050 -1.122 0.000 1.004 92 N CB 0.372 38.436 38.487 -0.706 0.000 1.393 92 N HN 0.850 nan 8.380 nan 0.000 0.488 93 V N 1.055 120.803 119.914 -0.276 0.000 2.914 93 V HA 0.641 4.761 4.120 0.000 0.000 0.314 93 V C -0.329 175.696 176.094 -0.114 0.000 1.084 93 V CA -1.214 61.006 62.300 -0.133 0.000 0.963 93 V CB 2.216 34.067 31.823 0.046 0.000 1.025 93 V HN 0.483 nan 8.190 nan 0.000 0.432 94 N N 1.710 120.130 118.700 -0.467 0.000 2.352 94 N HA 0.637 5.377 4.740 0.000 0.000 0.291 94 N C -2.212 172.830 175.510 -0.780 0.000 1.040 94 N CA -0.187 52.501 53.050 -0.603 0.000 0.864 94 N CB 2.037 40.081 38.487 -0.738 0.000 1.440 94 N HN 0.703 nan 8.380 nan 0.000 0.483 95 F N 2.072 121.941 119.950 -0.136 0.000 2.596 95 F HA 0.447 4.974 4.527 0.000 0.000 0.311 95 F C -2.013 173.745 175.800 -0.070 0.000 1.116 95 F CA -1.496 56.460 58.000 -0.073 0.000 0.957 95 F CB 1.965 40.957 39.000 -0.012 0.000 1.250 95 F HN 0.280 nan 8.300 nan 0.000 0.444 96 P HA 0.016 nan 4.420 nan 0.000 0.267 96 P C 1.054 178.404 177.300 0.083 0.000 1.201 96 P CA 0.070 63.208 63.100 0.062 0.000 0.775 96 P CB 0.763 32.490 31.700 0.044 0.000 0.854 97 I N 2.819 123.419 120.570 0.050 0.000 2.151 97 I HA -0.254 3.916 4.170 0.000 0.000 0.243 97 I C 1.768 177.892 176.117 0.012 0.000 1.080 97 I CA 1.767 63.089 61.300 0.035 0.000 1.339 97 I CB -0.657 37.350 38.000 0.012 0.000 1.039 97 I HN 0.312 nan 8.210 nan 0.000 0.409 98 L N -0.360 120.866 121.223 0.006 0.000 2.362 98 L HA -0.134 4.206 4.340 0.000 0.000 0.219 98 L C 1.738 178.599 176.870 -0.014 0.000 1.134 98 L CA 1.042 55.876 54.840 -0.011 0.000 0.807 98 L CB -0.641 41.413 42.059 -0.008 0.000 0.927 98 L HN 0.334 nan 8.230 nan 0.000 0.447 99 E N -0.967 119.239 120.200 0.011 0.000 2.474 99 E HA 0.049 4.399 4.350 0.000 0.000 0.195 99 E C -0.008 176.522 176.600 -0.116 0.000 1.039 99 E CA -0.129 56.266 56.400 -0.009 0.000 0.881 99 E CB 0.489 30.245 29.700 0.094 0.000 0.970 99 E HN 0.214 nan 8.360 nan 0.000 0.486 100 T N 2.209 116.724 114.554 -0.064 0.000 2.747 100 T HA 0.117 4.467 4.350 0.000 0.000 0.301 100 T C 0.334 174.967 174.700 -0.113 0.000 0.952 100 T CA -0.424 61.616 62.100 -0.100 0.000 0.983 100 T CB 0.763 69.679 68.868 0.080 0.000 0.930 100 T HN 0.120 nan 8.240 nan 0.000 0.494 101 T N 0.635 115.077 114.554 -0.187 0.000 2.849 101 T HA 0.196 4.546 4.350 0.000 0.000 0.284 101 T C 0.950 175.627 174.700 -0.037 0.000 1.004 101 T CA -0.845 61.184 62.100 -0.118 0.000 1.021 101 T CB 0.794 69.577 68.868 -0.143 0.000 1.013 101 T HN 0.263 nan 8.240 nan 0.000 0.527 102 D N 0.006 120.387 120.400 -0.032 0.000 2.133 102 D HA -0.118 4.522 4.640 0.000 0.000 0.195 102 D C 2.092 178.425 176.300 0.056 0.000 0.997 102 D CA 1.254 55.259 54.000 0.007 0.000 0.840 102 D CB -0.253 40.536 40.800 -0.019 0.000 0.947 102 D HN 0.613 nan 8.370 nan 0.000 0.452 103 R N 0.498 121.010 120.500 0.020 0.000 2.081 103 R HA -0.097 4.243 4.340 0.000 0.000 0.235 103 R C 2.170 178.507 176.300 0.061 0.000 1.131 103 R CA 0.889 57.010 56.100 0.034 0.000 0.960 103 R CB -0.220 30.083 30.300 0.005 0.000 0.856 103 R HN 0.052 nan 8.270 nan 0.000 0.436 104 V N 0.546 120.479 119.914 0.032 0.000 2.307 104 V HA -0.228 3.892 4.120 0.000 0.000 0.245 104 V C 1.995 178.188 176.094 0.164 0.000 1.045 104 V CA 1.782 64.118 62.300 0.060 0.000 1.024 104 V CB -0.604 31.163 31.823 -0.094 0.000 0.651 104 V HN 0.289 nan 8.190 nan 0.000 0.449 105 F N 0.920 120.896 119.950 0.044 0.000 2.126 105 F HA -0.191 4.336 4.527 0.000 0.000 0.299 105 F C 2.645 178.525 175.800 0.134 0.000 1.096 105 F CA 2.225 60.278 58.000 0.088 0.000 1.255 105 F CB -0.212 38.806 39.000 0.030 0.000 0.997 105 F HN -0.072 nan 8.300 nan 0.000 0.479 106 R N 0.519 121.174 120.500 0.258 0.000 2.066 106 R HA -0.185 4.155 4.340 0.000 0.000 0.232 106 R C 2.459 178.896 176.300 0.227 0.000 1.131 106 R CA 1.776 58.007 56.100 0.217 0.000 0.955 106 R CB -0.402 29.994 30.300 0.160 0.000 0.851 106 R HN 0.240 nan 8.270 nan 0.000 0.432 107 K N 0.066 120.566 120.400 0.166 0.000 2.063 107 K HA -0.121 4.199 4.320 0.000 0.000 0.208 107 K C 1.867 178.564 176.600 0.162 0.000 1.048 107 K CA 1.655 58.032 56.287 0.150 0.000 0.928 107 K CB 0.013 32.583 32.500 0.117 0.000 0.713 107 K HN 0.077 nan 8.250 nan 0.000 0.442 108 V N 0.165 120.172 119.914 0.154 0.000 2.295 108 V HA -0.234 3.886 4.120 0.000 0.000 0.246 108 V C 1.943 178.139 176.094 0.170 0.000 1.049 108 V CA 1.994 64.394 62.300 0.166 0.000 1.024 108 V CB -0.629 31.301 31.823 0.178 0.000 0.648 108 V HN 0.582 nan 8.190 nan 0.000 0.447 109 W N 1.245 122.496 121.300 -0.081 0.000 2.363 109 W HA -0.171 4.489 4.660 0.000 0.000 0.296 109 W C 2.307 178.895 176.519 0.116 0.000 1.212 109 W CA 1.949 59.268 57.345 -0.042 0.000 1.260 109 W CB -0.098 29.285 29.460 -0.128 0.000 1.131 109 W HN 0.287 nan 8.180 nan 0.000 0.530 110 E N -0.338 119.940 120.200 0.128 0.000 2.106 110 E HA -0.243 4.107 4.350 0.000 0.000 0.192 110 E C 2.233 178.883 176.600 0.084 0.000 0.984 110 E CA 1.805 58.202 56.400 -0.006 0.000 0.806 110 E CB -0.410 29.361 29.700 0.119 0.000 0.750 110 E HN 0.382 nan 8.360 nan 0.000 0.458 111 M N -0.552 119.119 119.600 0.118 0.000 2.236 111 M HA -0.012 4.468 4.480 0.000 0.000 0.266 111 M C 2.063 178.493 176.300 0.216 0.000 1.070 111 M CA 1.159 56.550 55.300 0.151 0.000 1.137 111 M CB 0.310 32.992 32.600 0.136 0.000 1.378 111 M HN 0.080 nan 8.290 nan 0.000 0.426 112 A N -2.261 120.668 122.820 0.183 0.000 2.324 112 A HA 0.054 4.374 4.320 0.000 0.000 0.220 112 A C 1.738 179.429 177.584 0.178 0.000 1.209 112 A CA 0.112 52.305 52.037 0.260 0.000 0.918 112 A CB -0.165 18.977 19.000 0.237 0.000 0.959 112 A HN 0.583 nan 8.150 nan 0.000 0.507 113 C N -2.573 116.701 119.300 -0.044 0.000 2.726 113 C HA 0.200 4.660 4.460 0.000 0.000 0.380 113 C C 2.065 176.868 174.990 -0.312 0.000 1.691 113 C CA 0.777 59.686 59.018 -0.182 0.000 2.388 113 C CB -1.035 26.613 27.740 -0.153 0.000 2.227 113 C HN 0.723 nan 8.230 nan 0.000 0.647 114 W N 2.404 123.172 121.300 -0.887 0.000 2.302 114 W HA -0.197 4.463 4.660 0.000 0.000 0.320 114 W C 2.079 178.415 176.519 -0.305 0.000 1.241 114 W CA 2.417 59.304 57.345 -0.764 0.000 1.264 114 W CB -0.776 27.952 29.460 -1.219 0.000 1.154 114 W HN 0.514 nan 8.180 nan 0.000 0.483 115 A N 0.992 123.641 122.820 -0.285 0.000 1.978 115 A HA -0.097 4.223 4.320 0.000 0.000 0.220 115 A C 2.228 179.484 177.584 -0.546 0.000 1.170 115 A CA 2.253 54.124 52.037 -0.277 0.000 0.636 115 A CB -1.551 17.543 19.000 0.158 0.000 0.810 115 A HN 0.451 nan 8.150 nan 0.000 0.448 116 G N -1.249 107.037 108.800 -0.858 0.000 2.394 116 G HA2 -0.119 3.841 3.960 0.000 0.000 0.215 116 G HA3 -0.119 3.841 3.960 0.000 0.000 0.215 116 G C 1.416 176.015 174.900 -0.503 0.000 1.165 116 G CA 1.013 45.330 45.100 -1.304 0.000 0.784 116 G HN 0.524 nan 8.290 nan 0.000 0.535 117 F N 1.751 121.395 119.950 -0.510 0.000 2.069 117 F HA -0.118 4.409 4.527 0.000 0.000 0.298 117 F C 2.578 178.148 175.800 -0.383 0.000 1.113 117 F CA 1.644 59.422 58.000 -0.370 0.000 1.214 117 F CB -0.531 38.279 39.000 -0.317 0.000 0.978 117 F HN 0.002 nan 8.300 nan 0.000 0.474 118 V N 0.016 119.376 119.914 -0.924 0.000 2.295 118 V HA -0.289 3.831 4.120 0.000 0.000 0.246 118 V C 2.534 178.287 176.094 -0.567 0.000 1.049 118 V CA 2.077 63.827 62.300 -0.917 0.000 1.024 118 V CB -1.178 30.133 31.823 -0.853 0.000 0.648 118 V HN 0.418 nan 8.190 nan 0.000 0.447 119 S N 0.690 116.131 115.700 -0.431 0.000 2.374 119 S HA -0.179 4.292 4.470 0.000 0.000 0.227 119 S C 2.023 176.481 174.600 -0.237 0.000 1.037 119 S CA 1.600 59.643 58.200 -0.262 0.000 1.024 119 S CB -0.724 62.368 63.200 -0.180 0.000 0.861 119 S HN 0.713 nan 8.310 nan 0.000 0.456 120 G N 1.182 109.858 108.800 -0.205 0.000 2.396 120 G HA2 -0.139 3.821 3.960 0.000 0.000 0.214 120 G HA3 -0.139 3.821 3.960 0.000 0.000 0.214 120 G C 1.331 176.130 174.900 -0.169 0.000 1.166 120 G CA 0.387 45.441 45.100 -0.078 0.000 0.793 120 G HN 0.394 nan 8.290 nan 0.000 0.533 121 R N 0.282 120.576 120.500 -0.345 0.000 2.073 121 R HA -0.077 4.263 4.340 0.000 0.000 0.234 121 R C 2.329 178.481 176.300 -0.247 0.000 1.134 121 R CA 1.514 57.408 56.100 -0.342 0.000 0.952 121 R CB -0.150 29.777 30.300 -0.623 0.000 0.850 121 R HN 0.183 nan 8.270 nan 0.000 0.433 122 E N 0.217 120.254 120.200 -0.272 0.000 2.106 122 E HA -0.075 4.275 4.350 0.000 0.000 0.192 122 E C 2.047 178.562 176.600 -0.141 0.000 0.984 122 E CA 1.082 57.370 56.400 -0.187 0.000 0.806 122 E CB -0.138 29.456 29.700 -0.178 0.000 0.750 122 E HN 0.273 nan 8.360 nan 0.000 0.458 123 S N 1.082 116.693 115.700 -0.149 0.000 2.368 123 S HA -0.116 4.354 4.470 0.000 0.000 0.225 123 S C 2.092 176.630 174.600 -0.104 0.000 1.030 123 S CA 1.063 59.185 58.200 -0.131 0.000 0.999 123 S CB -0.170 62.929 63.200 -0.169 0.000 0.844 123 S HN 0.403 nan 8.310 nan 0.000 0.459 124 A N 1.966 124.727 122.820 -0.099 0.000 1.902 124 A HA -0.139 4.181 4.320 0.000 0.000 0.217 124 A C 2.071 179.620 177.584 -0.058 0.000 1.181 124 A CA 1.680 53.679 52.037 -0.063 0.000 0.623 124 A CB -0.614 18.358 19.000 -0.047 0.000 0.818 124 A HN 0.447 nan 8.150 nan 0.000 0.443 125 R N -0.308 120.146 120.500 -0.076 0.000 2.094 125 R HA -0.149 4.191 4.340 0.000 0.000 0.239 125 R C 1.984 178.237 176.300 -0.080 0.000 1.137 125 R CA 1.988 58.044 56.100 -0.073 0.000 0.943 125 R CB -0.449 29.802 30.300 -0.082 0.000 0.850 125 R HN 0.529 nan 8.270 nan 0.000 0.433 126 L N -0.182 120.995 121.223 -0.078 0.000 2.056 126 L HA -0.134 4.206 4.340 0.000 0.000 0.207 126 L C 2.665 179.510 176.870 -0.042 0.000 1.078 126 L CA 1.226 56.021 54.840 -0.075 0.000 0.749 126 L CB -0.255 41.777 42.059 -0.046 0.000 0.901 126 L HN 0.290 nan 8.230 nan 0.000 0.433 127 M N -0.667 118.937 119.600 0.007 0.000 2.175 127 M HA -0.175 4.305 4.480 0.000 0.000 0.264 127 M C 2.239 178.563 176.300 0.041 0.000 1.063 127 M CA 1.624 56.970 55.300 0.076 0.000 1.119 127 M CB -0.227 32.382 32.600 0.015 0.000 1.377 127 M HN 0.181 nan 8.290 nan 0.000 0.415 128 L N -0.304 120.912 121.223 -0.011 0.000 2.191 128 L HA -0.163 4.177 4.340 0.000 0.000 0.212 128 L C 2.669 179.512 176.870 -0.044 0.000 1.103 128 L CA 0.919 55.752 54.840 -0.011 0.000 0.769 128 L CB -0.695 41.355 42.059 -0.016 0.000 0.908 128 L HN 0.302 nan 8.230 nan 0.000 0.438 129 A N -1.207 121.537 122.820 -0.127 0.000 2.014 129 A HA -0.171 4.149 4.320 0.000 0.000 0.218 129 A C 1.913 179.355 177.584 -0.237 0.000 1.163 129 A CA 1.091 53.004 52.037 -0.208 0.000 0.652 129 A CB -0.523 18.295 19.000 -0.303 0.000 0.808 129 A HN 0.450 nan 8.150 nan 0.000 0.449 130 H N -1.454 117.614 119.070 -0.004 0.000 2.563 130 H HA 0.212 4.768 4.556 0.000 0.000 0.264 130 H C 1.716 177.055 175.328 0.019 0.000 0.957 130 H CA 0.679 56.730 56.048 0.006 0.000 1.173 130 H CB 0.150 29.916 29.762 0.007 0.000 1.420 130 H HN 0.607 nan 8.280 nan 0.000 0.551 131 G N 1.403 110.266 108.800 0.105 0.000 2.143 131 G HA2 -0.250 3.710 3.960 0.000 0.000 0.249 131 G HA3 -0.250 3.710 3.960 0.000 0.000 0.249 131 G C 0.130 175.092 174.900 0.104 0.000 0.981 131 G CA 0.598 45.749 45.100 0.084 0.000 0.665 131 G HN 0.607 nan 8.290 nan 0.000 0.528 132 Q N -2.082 117.790 119.800 0.121 0.000 2.633 132 Q HA 0.687 5.027 4.340 0.000 0.000 0.289 132 Q C -0.284 175.770 176.000 0.090 0.000 0.940 132 Q CA -0.472 55.404 55.803 0.122 0.000 0.785 132 Q CB 1.475 30.291 28.738 0.130 0.000 1.467 132 Q HN 1.807 nan 8.270 nan 0.000 0.401 133 G N 0.641 109.476 108.800 0.058 0.000 2.316 133 G HA2 0.391 4.351 3.960 0.000 0.000 0.296 133 G HA3 0.391 4.351 3.960 0.000 0.000 0.296 133 G C -2.056 172.765 174.900 -0.132 0.000 1.399 133 G CA -0.962 44.120 45.100 -0.030 0.000 0.833 133 G HN 0.433 nan 8.290 nan 0.000 0.565 134 K N -0.005 120.222 120.400 -0.289 0.000 2.443 134 K HA 0.587 4.907 4.320 0.000 0.000 0.252 134 K C -1.198 174.967 176.600 -0.724 0.000 0.933 134 K CA -0.703 55.252 56.287 -0.552 0.000 0.792 134 K CB 2.718 34.768 32.500 -0.750 0.000 1.185 134 K HN 0.390 nan 8.250 nan 0.000 0.425 135 I N 3.626 123.846 120.570 -0.583 0.000 2.411 135 I HA 0.353 4.523 4.170 0.000 0.000 0.284 135 I C -1.058 174.849 176.117 -0.351 0.000 1.012 135 I CA -0.735 60.256 61.300 -0.515 0.000 1.119 135 I CB 0.680 38.495 38.000 -0.309 0.000 1.261 135 I HN 0.311 nan 8.210 nan 0.000 0.448 136 F N 5.750 125.376 119.950 -0.541 0.000 2.508 136 F HA 0.598 5.125 4.527 0.000 0.000 0.325 136 F C -0.436 175.092 175.800 -0.453 0.000 1.090 136 F CA -1.558 56.211 58.000 -0.385 0.000 0.945 136 F CB 1.454 40.219 39.000 -0.392 0.000 1.156 136 F HN 0.114 nan 8.300 nan 0.000 0.463 137 F N 0.286 120.432 119.950 0.327 0.000 2.529 137 F HA 0.422 4.949 4.527 0.000 0.000 0.320 137 F C 0.222 176.223 175.800 0.334 0.000 1.118 137 F CA -0.894 57.315 58.000 0.348 0.000 0.915 137 F CB 2.030 41.250 39.000 0.366 0.000 1.161 137 F HN 0.216 nan 8.300 nan 0.000 0.445 138 T N 2.676 117.520 114.554 0.483 0.000 2.761 138 T HA 0.542 4.892 4.350 0.000 0.000 0.296 138 T C 0.475 175.286 174.700 0.184 0.000 0.934 138 T CA -0.413 61.861 62.100 0.291 0.000 1.091 138 T CB 0.803 69.815 68.868 0.240 0.000 0.896 138 T HN 0.802 nan 8.240 nan 0.000 0.515 139 G N 1.246 109.995 108.800 -0.085 0.000 2.820 139 G HA2 0.839 4.799 3.960 0.000 0.000 0.291 139 G HA3 0.839 4.799 3.960 0.000 0.000 0.291 139 G C -1.054 173.798 174.900 -0.079 0.000 1.323 139 G CA -0.660 44.381 45.100 -0.099 0.000 1.055 139 G HN 0.944 nan 8.290 nan 0.000 0.520 140 A N -1.763 121.024 122.820 -0.055 0.000 2.552 140 A HA 0.707 5.027 4.320 0.000 0.000 0.288 140 A C 1.241 178.795 177.584 -0.050 0.000 1.193 140 A CA 0.594 52.619 52.037 -0.021 0.000 0.713 140 A CB 0.491 19.549 19.000 0.097 0.000 1.305 140 A HN 1.310 nan 8.150 nan 0.000 0.424 141 T N -2.079 112.453 114.554 -0.037 0.000 2.881 141 T HA -0.008 4.342 4.350 0.000 0.000 0.270 141 T C 1.635 176.317 174.700 -0.030 0.000 1.068 141 T CA 1.875 63.950 62.100 -0.040 0.000 1.131 141 T CB -0.518 68.328 68.868 -0.037 0.000 0.871 141 T HN 1.340 nan 8.240 nan 0.000 0.479 142 A N 1.505 124.292 122.820 -0.054 0.000 2.172 142 A HA 0.092 4.412 4.320 0.000 0.000 0.216 142 A C 2.486 180.103 177.584 0.055 0.000 1.154 142 A CA 1.227 53.237 52.037 -0.045 0.000 0.701 142 A CB -0.799 18.088 19.000 -0.188 0.000 0.789 142 A HN 0.563 nan 8.150 nan 0.000 0.465 143 S N -0.445 115.226 115.700 -0.048 0.000 2.481 143 S HA 0.091 4.561 4.470 0.000 0.000 0.231 143 S C 1.429 175.742 174.600 -0.478 0.000 0.996 143 S CA 0.955 59.080 58.200 -0.126 0.000 0.942 143 S CB -0.136 63.074 63.200 0.017 0.000 0.768 143 S HN 0.574 nan 8.310 nan 0.000 0.520 144 L N 0.268 121.340 121.223 -0.250 0.000 2.577 144 L HA 0.317 4.657 4.340 0.000 0.000 0.225 144 L C 0.770 177.622 176.870 -0.031 0.000 1.053 144 L CA 0.039 54.714 54.840 -0.276 0.000 0.866 144 L CB 0.186 42.184 42.059 -0.103 0.000 1.132 144 L HN 0.216 nan 8.230 nan 0.000 0.486 145 R N 0.020 120.668 120.500 0.248 0.000 2.626 145 R HA 0.576 4.916 4.340 0.000 0.000 0.274 145 R C -0.777 175.728 176.300 0.342 0.000 1.031 145 R CA -0.677 55.652 56.100 0.381 0.000 0.898 145 R CB 1.334 31.747 30.300 0.188 0.000 1.222 145 R HN -0.090 nan 8.270 nan 0.000 0.455 146 G N 0.981 109.916 108.800 0.225 0.000 2.329 146 G HA2 0.508 4.468 3.960 0.000 0.000 0.309 146 G HA3 0.508 4.468 3.960 0.000 0.000 0.309 146 G C -0.120 174.888 174.900 0.180 0.000 1.110 146 G CA -0.539 44.636 45.100 0.124 0.000 0.923 146 G HN 0.735 nan 8.290 nan 0.000 0.430 147 G N 0.642 109.620 108.800 0.298 0.000 2.547 147 G HA2 0.426 4.386 3.960 0.000 0.000 0.291 147 G HA3 0.426 4.386 3.960 0.000 0.000 0.291 147 G C 0.387 175.482 174.900 0.325 0.000 1.211 147 G CA -0.256 45.053 45.100 0.350 0.000 0.950 147 G HN 0.796 nan 8.290 nan 0.000 0.504 148 S N -0.928 114.887 115.700 0.190 0.000 2.525 148 S HA 0.404 4.874 4.470 0.000 0.000 0.285 148 S C 1.586 176.157 174.600 -0.049 0.000 1.283 148 S CA 1.182 59.427 58.200 0.075 0.000 1.072 148 S CB -0.056 63.169 63.200 0.043 0.000 0.867 148 S HN 2.232 nan 8.310 nan 0.000 0.492 149 G N 4.031 112.788 108.800 -0.073 0.000 2.217 149 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 149 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 149 G C 0.266 175.018 174.900 -0.246 0.000 0.990 149 G CA 0.354 45.323 45.100 -0.218 0.000 0.627 149 G HN 0.710 nan 8.290 nan 0.000 0.522 150 F N 1.591 121.624 119.950 0.138 0.000 2.668 150 F HA 0.633 5.160 4.527 0.000 0.000 0.297 150 F C 2.246 178.164 175.800 0.197 0.000 1.124 150 F CA 0.357 58.474 58.000 0.195 0.000 1.353 150 F CB 0.084 39.213 39.000 0.215 0.000 0.992 150 F HN 0.280 nan 8.300 nan 0.000 0.524 151 A N 0.591 123.592 122.820 0.302 0.000 1.892 151 A HA -0.197 4.123 4.320 0.000 0.000 0.218 151 A C 2.504 180.321 177.584 0.388 0.000 1.188 151 A CA 2.267 54.475 52.037 0.286 0.000 0.631 151 A CB -0.986 18.153 19.000 0.232 0.000 0.822 151 A HN 0.364 nan 8.150 nan 0.000 0.447 152 A N -1.525 121.551 122.820 0.426 0.000 1.855 152 A HA 0.043 4.363 4.320 0.000 0.000 0.215 152 A C 2.079 179.789 177.584 0.210 0.000 1.191 152 A CA 1.628 53.834 52.037 0.281 0.000 0.613 152 A CB -0.759 18.445 19.000 0.341 0.000 0.829 152 A HN 0.636 nan 8.150 nan 0.000 0.442 153 F N 1.020 121.096 119.950 0.211 0.000 2.102 153 F HA -0.049 4.478 4.527 0.000 0.000 0.298 153 F C 2.542 178.443 175.800 0.169 0.000 1.105 153 F CA 1.064 59.184 58.000 0.200 0.000 1.239 153 F CB -0.615 38.563 39.000 0.296 0.000 0.991 153 F HN 0.234 nan 8.300 nan 0.000 0.474 154 A N -1.257 121.640 122.820 0.128 0.000 1.930 154 A HA -0.138 4.182 4.320 0.000 0.000 0.217 154 A C 2.381 179.955 177.584 -0.017 0.000 1.175 154 A CA 1.649 53.691 52.037 0.008 0.000 0.627 154 A CB -1.331 17.694 19.000 0.042 0.000 0.815 154 A HN 0.424 nan 8.150 nan 0.000 0.443 155 S N -0.294 115.396 115.700 -0.016 0.000 2.353 155 S HA -0.128 4.342 4.470 0.000 0.000 0.222 155 S C 2.227 176.863 174.600 0.060 0.000 1.035 155 S CA 1.772 59.972 58.200 0.000 0.000 1.025 155 S CB -0.477 62.757 63.200 0.056 0.000 0.902 155 S HN 0.820 nan 8.310 nan 0.000 0.440 156 A N 1.626 124.457 122.820 0.018 0.000 1.902 156 A HA -0.073 4.247 4.320 0.000 0.000 0.217 156 A C 2.152 179.758 177.584 0.036 0.000 1.181 156 A CA 1.428 53.511 52.037 0.077 0.000 0.623 156 A CB -0.461 18.581 19.000 0.070 0.000 0.818 156 A HN 0.418 nan 8.150 nan 0.000 0.443 157 K N -0.842 119.517 120.400 -0.069 0.000 2.057 157 K HA -0.030 4.290 4.320 0.000 0.000 0.206 157 K C 1.618 178.262 176.600 0.074 0.000 1.050 157 K CA 0.975 57.216 56.287 -0.076 0.000 0.935 157 K CB -0.787 31.521 32.500 -0.320 0.000 0.715 157 K HN 0.478 nan 8.250 nan 0.000 0.439 158 F N 1.284 121.186 119.950 -0.080 0.000 2.095 158 F HA -0.130 4.397 4.527 0.000 0.000 0.298 158 F C 2.543 178.318 175.800 -0.043 0.000 1.104 158 F CA 1.672 59.649 58.000 -0.039 0.000 1.232 158 F CB -1.218 37.779 39.000 -0.005 0.000 0.987 158 F HN 0.169 nan 8.300 nan 0.000 0.475 159 G N -0.129 108.791 108.800 0.199 0.000 2.476 159 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 159 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 159 G C 1.697 176.593 174.900 -0.006 0.000 1.164 159 G CA 1.177 46.349 45.100 0.121 0.000 0.768 159 G HN 0.350 nan 8.290 nan 0.000 0.560 160 L N 0.483 121.671 121.223 -0.059 0.000 2.093 160 L HA 0.114 4.454 4.340 0.000 0.000 0.208 160 L C 2.775 179.421 176.870 -0.374 0.000 1.085 160 L CA 2.122 56.829 54.840 -0.220 0.000 0.755 160 L CB -0.477 41.499 42.059 -0.138 0.000 0.904 160 L HN 0.282 nan 8.230 nan 0.000 0.435 161 R N -0.487 119.813 120.500 -0.333 0.000 2.091 161 R HA -0.177 4.163 4.340 0.000 0.000 0.238 161 R C 2.144 178.281 176.300 -0.272 0.000 1.136 161 R CA 1.486 57.274 56.100 -0.521 0.000 0.959 161 R CB -0.401 29.667 30.300 -0.386 0.000 0.856 161 R HN 0.484 nan 8.270 nan 0.000 0.437 162 A N 0.232 122.955 122.820 -0.162 0.000 1.902 162 A HA -0.085 4.235 4.320 0.000 0.000 0.217 162 A C 2.268 179.788 177.584 -0.108 0.000 1.181 162 A CA 1.527 53.507 52.037 -0.094 0.000 0.623 162 A CB -0.516 18.463 19.000 -0.035 0.000 0.818 162 A HN 0.230 nan 8.150 nan 0.000 0.443 163 V N -0.051 119.772 119.914 -0.152 0.000 2.287 163 V HA -0.280 3.840 4.120 0.000 0.000 0.248 163 V C 3.078 179.080 176.094 -0.154 0.000 1.053 163 V CA 2.048 64.263 62.300 -0.141 0.000 1.027 163 V CB -1.297 30.407 31.823 -0.198 0.000 0.646 163 V HN 0.622 nan 8.190 nan 0.000 0.447 164 A N -1.085 121.566 122.820 -0.282 0.000 1.883 164 A HA -0.308 4.012 4.320 0.000 0.000 0.217 164 A C 2.186 179.847 177.584 0.127 0.000 1.186 164 A CA 2.124 54.147 52.037 -0.023 0.000 0.624 164 A CB -0.547 18.428 19.000 -0.041 0.000 0.822 164 A HN 0.622 nan 8.150 nan 0.000 0.444 165 Q N -0.368 119.410 119.800 -0.037 0.000 2.002 165 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 165 Q C 2.553 178.404 176.000 -0.247 0.000 0.988 165 Q CA 2.053 57.639 55.803 -0.361 0.000 0.843 165 Q CB -0.264 28.336 28.738 -0.231 0.000 0.908 165 Q HN 0.674 nan 8.270 nan 0.000 0.420 166 S N 0.459 116.090 115.700 -0.116 0.000 2.368 166 S HA -0.154 4.316 4.470 0.000 0.000 0.225 166 S C 1.917 176.503 174.600 -0.023 0.000 1.030 166 S CA 1.214 59.378 58.200 -0.061 0.000 0.999 166 S CB -0.176 63.009 63.200 -0.026 0.000 0.844 166 S HN 0.305 nan 8.310 nan 0.000 0.459 167 M N 0.972 120.581 119.600 0.016 0.000 2.117 167 M HA -0.116 4.364 4.480 0.000 0.000 0.262 167 M C 2.503 178.841 176.300 0.063 0.000 1.065 167 M CA 1.447 56.787 55.300 0.068 0.000 1.114 167 M CB -0.541 32.141 32.600 0.137 0.000 1.361 167 M HN 0.421 nan 8.290 nan 0.000 0.408 168 A N 0.373 123.214 122.820 0.034 0.000 1.877 168 A HA -0.159 4.161 4.320 0.000 0.000 0.216 168 A C 2.113 179.689 177.584 -0.014 0.000 1.186 168 A CA 1.369 53.421 52.037 0.024 0.000 0.620 168 A CB -0.533 18.383 19.000 -0.139 0.000 0.822 168 A HN 0.336 nan 8.150 nan 0.000 0.443 169 R N -0.196 120.255 120.500 -0.082 0.000 2.091 169 R HA -0.177 4.163 4.340 0.000 0.000 0.238 169 R C 2.092 178.393 176.300 0.001 0.000 1.136 169 R CA 1.770 57.840 56.100 -0.051 0.000 0.959 169 R CB -0.809 29.450 30.300 -0.069 0.000 0.856 169 R HN 0.877 nan 8.270 nan 0.000 0.437 170 E N 0.307 120.515 120.200 0.013 0.000 2.112 170 E HA -0.049 4.301 4.350 0.000 0.000 0.190 170 E C 1.762 178.392 176.600 0.050 0.000 0.979 170 E CA 0.603 57.020 56.400 0.029 0.000 0.814 170 E CB 0.178 29.896 29.700 0.029 0.000 0.762 170 E HN 0.242 nan 8.360 nan 0.000 0.460 171 L N 0.096 121.361 121.223 0.070 0.000 2.515 171 L HA 0.129 4.469 4.340 0.000 0.000 0.223 171 L C 2.423 179.381 176.870 0.146 0.000 1.079 171 L CA -0.156 54.739 54.840 0.092 0.000 0.857 171 L CB -0.040 42.068 42.059 0.083 0.000 1.050 171 L HN 0.186 nan 8.230 nan 0.000 0.476 172 M N 0.467 120.175 119.600 0.179 0.000 2.117 172 M HA -0.120 4.360 4.480 0.000 0.000 0.262 172 M C -0.346 176.100 176.300 0.243 0.000 1.065 172 M CA 1.936 57.422 55.300 0.310 0.000 1.114 172 M CB -1.832 30.967 32.600 0.332 0.000 1.361 172 M HN 0.060 nan 8.290 nan 0.000 0.408 173 P HA -0.121 nan 4.420 nan 0.000 0.223 173 P C 0.478 177.824 177.300 0.077 0.000 1.144 173 P CA 1.299 64.444 63.100 0.074 0.000 0.783 173 P CB -0.116 31.612 31.700 0.046 0.000 0.771 174 K N -1.380 119.083 120.400 0.105 0.000 2.498 174 K HA 0.159 4.479 4.320 0.000 0.000 0.207 174 K C 0.051 176.729 176.600 0.129 0.000 1.033 174 K CA -0.128 56.213 56.287 0.090 0.000 1.138 174 K CB -0.260 32.281 32.500 0.068 0.000 0.860 174 K HN -0.131 nan 8.250 nan 0.000 0.490 175 N N 1.078 119.900 118.700 0.204 0.000 2.882 175 N HA -0.160 4.580 4.740 0.000 0.000 0.249 175 N C -1.108 174.611 175.510 0.349 0.000 1.079 175 N CA 0.561 53.793 53.050 0.304 0.000 0.800 175 N CB -1.182 37.414 38.487 0.182 0.000 1.124 175 N HN 0.252 nan 8.380 nan 0.000 0.557 176 I N 1.060 121.788 120.570 0.263 0.000 2.355 176 I HA 0.122 4.292 4.170 0.000 0.000 0.288 176 I C 0.577 176.669 176.117 -0.041 0.000 0.999 176 I CA -0.767 60.588 61.300 0.092 0.000 1.163 176 I CB 1.146 39.176 38.000 0.049 0.000 1.316 176 I HN 0.199 nan 8.210 nan 0.000 0.454 177 H N 6.606 125.310 119.070 -0.609 0.000 3.004 177 H HA 0.334 4.890 4.556 0.000 0.000 0.267 177 H C -0.951 174.220 175.328 -0.261 0.000 1.165 177 H CA -0.619 54.857 56.048 -0.953 0.000 1.450 177 H CB 0.608 29.454 29.762 -1.527 0.000 1.488 177 H HN 0.317 nan 8.280 nan 0.000 0.478 178 V N 4.639 124.683 119.914 0.216 0.000 2.465 178 V HA 0.566 4.686 4.120 0.000 0.000 0.279 178 V C 0.178 176.574 176.094 0.503 0.000 1.045 178 V CA -0.116 62.376 62.300 0.321 0.000 0.938 178 V CB 0.956 32.985 31.823 0.344 0.000 0.986 178 V HN 0.904 nan 8.190 nan 0.000 0.467 179 A N 3.381 126.447 122.820 0.410 0.000 2.556 179 A HA 0.752 5.072 4.320 0.000 0.000 0.294 179 A C -1.100 176.568 177.584 0.140 0.000 1.091 179 A CA -0.580 51.535 52.037 0.130 0.000 0.704 179 A CB 1.806 20.653 19.000 -0.255 0.000 1.300 179 A HN 0.924 nan 8.150 nan 0.000 0.406 180 H N 1.467 120.329 119.070 -0.346 0.000 2.970 180 H HA 0.477 5.033 4.556 0.000 0.000 0.315 180 H C -2.011 173.174 175.328 -0.238 0.000 0.992 180 H CA -0.522 55.395 56.048 -0.218 0.000 1.363 180 H CB 1.251 30.729 29.762 -0.474 0.000 1.532 180 H HN 0.543 nan 8.280 nan 0.000 0.514 181 L N 7.483 128.522 121.223 -0.307 0.000 2.262 181 L HA 0.380 4.720 4.340 0.000 0.000 0.288 181 L C -0.926 175.684 176.870 -0.433 0.000 1.035 181 L CA -0.278 54.323 54.840 -0.398 0.000 0.820 181 L CB 0.328 42.057 42.059 -0.550 0.000 1.204 181 L HN 0.538 nan 8.230 nan 0.000 0.424 182 I N 6.441 126.765 120.570 -0.411 0.000 2.352 182 I HA 0.245 4.415 4.170 0.000 0.000 0.290 182 I C -0.124 175.868 176.117 -0.209 0.000 1.036 182 I CA -0.049 61.056 61.300 -0.324 0.000 1.336 182 I CB 0.707 38.550 38.000 -0.262 0.000 1.407 182 I HN 0.502 nan 8.210 nan 0.000 0.497 183 I N 6.699 127.175 120.570 -0.157 0.000 2.315 183 I HA 0.289 4.459 4.170 0.000 0.000 0.291 183 I C -0.394 175.672 176.117 -0.085 0.000 1.006 183 I CA -0.015 61.215 61.300 -0.116 0.000 1.265 183 I CB 0.727 38.678 38.000 -0.082 0.000 1.387 183 I HN 0.638 nan 8.210 nan 0.000 0.475 213 P HA 0.294 nan 4.420 nan 0.000 0.268 213 P C -2.381 174.906 177.300 -0.022 0.000 1.204 213 P CA -0.768 62.306 63.100 -0.044 0.000 0.768 213 P CB 0.136 31.817 31.700 -0.032 0.000 0.842 214 P HA -0.174 nan 4.420 nan 0.000 0.218 214 P C 1.168 178.496 177.300 0.047 0.000 1.149 214 P CA 1.385 64.509 63.100 0.040 0.000 0.817 214 P CB -0.145 31.610 31.700 0.090 0.000 0.785 215 A N 0.115 122.954 122.820 0.033 0.000 2.024 215 A HA -0.132 4.188 4.320 0.000 0.000 0.220 215 A C 2.295 179.895 177.584 0.027 0.000 1.164 215 A CA 2.004 54.059 52.037 0.030 0.000 0.643 215 A CB -1.492 17.515 19.000 0.013 0.000 0.806 215 A HN 0.221 nan 8.150 nan 0.000 0.451 216 A N -0.605 122.222 122.820 0.011 0.000 1.930 216 A HA 0.062 4.382 4.320 0.000 0.000 0.217 216 A C 2.193 179.772 177.584 -0.008 0.000 1.175 216 A CA 1.610 53.647 52.037 0.000 0.000 0.627 216 A CB -0.765 18.225 19.000 -0.018 0.000 0.815 216 A HN 0.375 nan 8.150 nan 0.000 0.443 217 V N -0.040 119.869 119.914 -0.009 0.000 2.307 217 V HA -0.233 3.887 4.120 0.000 0.000 0.245 217 V C 3.051 179.175 176.094 0.051 0.000 1.045 217 V CA 1.884 64.161 62.300 -0.039 0.000 1.024 217 V CB -1.317 30.505 31.823 -0.001 0.000 0.651 217 V HN 0.591 nan 8.190 nan 0.000 0.449 218 A N 0.715 123.620 122.820 0.142 0.000 1.908 218 A HA -0.112 4.208 4.320 0.000 0.000 0.218 218 A C 2.427 180.138 177.584 0.211 0.000 1.181 218 A CA 1.994 54.175 52.037 0.240 0.000 0.627 218 A CB -1.272 17.823 19.000 0.158 0.000 0.818 218 A HN 0.537 nan 8.150 nan 0.000 0.445 219 G N -0.604 108.267 108.800 0.118 0.000 2.442 219 G HA2 -0.008 3.952 3.960 0.000 0.000 0.219 219 G HA3 -0.008 3.952 3.960 0.000 0.000 0.219 219 G C 1.692 176.681 174.900 0.149 0.000 1.141 219 G CA 1.438 46.615 45.100 0.129 0.000 0.763 219 G HN 0.811 nan 8.290 nan 0.000 0.554 220 A N -0.273 122.576 122.820 0.047 0.000 1.929 220 A HA 0.135 4.455 4.320 0.000 0.000 0.216 220 A C 2.214 179.774 177.584 -0.040 0.000 1.176 220 A CA 1.200 53.206 52.037 -0.051 0.000 0.628 220 A CB -0.480 18.404 19.000 -0.193 0.000 0.816 220 A HN 0.339 nan 8.150 nan 0.000 0.444 221 Y N -1.516 118.839 120.300 0.091 0.000 2.242 221 Y HA -0.196 4.354 4.550 0.000 0.000 0.291 221 Y C 2.274 178.389 175.900 0.358 0.000 1.137 221 Y CA 0.472 58.670 58.100 0.163 0.000 1.181 221 Y CB -0.581 38.098 38.460 0.365 0.000 0.989 221 Y HN 0.605 nan 8.280 nan 0.000 0.527 222 W N 1.060 122.507 121.300 0.246 0.000 2.355 222 W HA -0.282 4.378 4.660 -0.000 0.000 0.309 222 W C 1.977 178.613 176.519 0.196 0.000 1.206 222 W CA 1.974 59.377 57.345 0.097 0.000 1.284 222 W CB -0.330 29.065 29.460 -0.109 0.000 1.145 222 W HN 0.202 nan 8.180 nan 0.000 0.502 223 Q N 0.300 120.163 119.800 0.104 0.000 2.062 223 Q HA -0.283 4.057 4.340 0.000 0.000 0.209 223 Q C 2.449 178.436 176.000 -0.023 0.000 0.996 223 Q CA 2.551 58.356 55.803 0.002 0.000 0.859 223 Q CB -0.710 28.042 28.738 0.024 0.000 0.920 223 Q HN 0.356 nan 8.270 nan 0.000 0.415 224 L N -0.795 120.416 121.223 -0.020 0.000 2.083 224 L HA -0.225 4.115 4.340 0.000 0.000 0.209 224 L C 2.358 179.298 176.870 0.117 0.000 1.083 224 L CA 1.230 56.021 54.840 -0.081 0.000 0.752 224 L CB -0.514 41.204 42.059 -0.568 0.000 0.899 224 L HN 0.340 nan 8.230 nan 0.000 0.433 225 Y N 0.813 121.204 120.300 0.151 0.000 2.165 225 Y HA -0.288 4.262 4.550 0.000 0.000 0.286 225 Y C 2.648 178.503 175.900 -0.076 0.000 1.155 225 Y CA 1.602 59.780 58.100 0.130 0.000 1.164 225 Y CB -0.130 38.362 38.460 0.053 0.000 0.978 225 Y HN 0.181 nan 8.280 nan 0.000 0.513 226 Q N 0.783 120.374 119.800 -0.348 0.000 2.436 226 Q HA -0.097 4.243 4.340 0.000 0.000 0.209 226 Q C 0.076 176.015 176.000 -0.101 0.000 0.965 226 Q CA 0.647 56.254 55.803 -0.328 0.000 0.910 226 Q CB -0.234 28.312 28.738 -0.320 0.000 0.980 226 Q HN 0.651 nan 8.270 nan 0.000 0.491 227 Q N 2.585 122.410 119.800 0.042 0.000 2.274 227 Q HA 0.084 4.424 4.340 0.000 0.000 0.280 227 Q C -2.110 174.063 176.000 0.289 0.000 1.047 227 Q CA -1.211 54.710 55.803 0.197 0.000 0.907 227 Q CB 0.219 29.168 28.738 0.351 0.000 1.171 227 Q HN 0.091 nan 8.270 nan 0.000 0.381 228 P HA 0.011 nan 4.420 nan 0.000 0.276 228 P C -0.079 177.026 177.300 -0.325 0.000 1.244 228 P CA -0.239 62.858 63.100 -0.006 0.000 0.801 228 P CB 0.969 32.636 31.700 -0.056 0.000 1.006 229 K N 1.338 121.366 120.400 -0.620 0.000 2.160 229 K HA -0.142 4.178 4.320 0.000 0.000 0.206 229 K C 1.677 177.689 176.600 -0.981 0.000 1.047 229 K CA 2.012 57.439 56.287 -1.434 0.000 0.930 229 K CB -0.318 31.636 32.500 -0.909 0.000 0.720 229 K HN 0.514 nan 8.250 nan 0.000 0.450 230 S N -1.002 114.398 115.700 -0.499 0.000 2.561 230 S HA 0.092 4.562 4.470 0.000 0.000 0.225 230 S C 0.701 175.173 174.600 -0.214 0.000 0.977 230 S CA 0.292 58.312 58.200 -0.301 0.000 0.926 230 S CB 0.551 63.639 63.200 -0.187 0.000 0.769 230 S HN 0.282 nan 8.310 nan 0.000 0.533 231 A N 0.551 123.240 122.820 -0.218 0.000 3.415 231 A HA 0.472 4.792 4.320 0.000 0.000 0.244 231 A C -0.814 176.810 177.584 0.067 0.000 0.988 231 A CA -0.664 51.338 52.037 -0.058 0.000 0.991 231 A CB -0.053 18.934 19.000 -0.021 0.000 1.240 231 A HN 0.372 nan 8.150 nan 0.000 0.541 232 W N 1.109 122.333 121.300 -0.127 0.000 2.376 232 W HA 0.564 5.224 4.660 0.000 0.000 0.322 232 W C 0.680 177.153 176.519 -0.076 0.000 1.160 232 W CA -0.243 56.953 57.345 -0.248 0.000 1.218 232 W CB 1.641 30.770 29.460 -0.552 0.000 1.205 232 W HN 0.512 nan 8.180 nan 0.000 0.559 233 T N 1.049 115.758 114.554 0.257 0.000 2.824 233 T HA 0.299 4.649 4.350 0.000 0.000 0.280 233 T C 0.293 175.199 174.700 0.344 0.000 0.995 233 T CA -0.487 61.761 62.100 0.246 0.000 1.009 233 T CB 1.188 70.143 68.868 0.145 0.000 0.955 233 T HN 0.252 nan 8.240 nan 0.000 0.452 234 F N 2.568 122.627 119.950 0.183 0.000 2.147 234 F HA 0.409 4.936 4.527 0.000 0.000 0.291 234 F C 0.808 176.699 175.800 0.152 0.000 1.093 234 F CA 0.449 58.563 58.000 0.190 0.000 1.263 234 F CB 0.054 39.145 39.000 0.151 0.000 1.036 234 F HN 0.736 nan 8.300 nan 0.000 0.481 235 E N 1.102 121.195 120.200 -0.179 0.000 2.234 235 E HA 0.407 4.757 4.350 0.000 0.000 0.266 235 E C -1.452 175.063 176.600 -0.142 0.000 0.877 235 E CA -0.729 55.472 56.400 -0.332 0.000 0.758 235 E CB 1.544 31.109 29.700 -0.225 0.000 1.170 235 E HN 0.290 nan 8.360 nan 0.000 0.415 236 M N 3.623 123.106 119.600 -0.194 0.000 2.326 236 M HA 0.315 4.795 4.480 0.000 0.000 0.292 236 M C -1.536 174.660 176.300 -0.173 0.000 1.081 236 M CA -0.502 54.711 55.300 -0.146 0.000 0.919 236 M CB 1.940 34.446 32.600 -0.156 0.000 1.634 236 M HN 0.512 nan 8.290 nan 0.000 0.451 237 E N 5.304 125.434 120.200 -0.117 0.000 2.175 237 E HA 0.636 4.986 4.350 0.000 0.000 0.278 237 E C -1.451 175.095 176.600 -0.089 0.000 0.969 237 E CA -0.712 55.619 56.400 -0.114 0.000 0.796 237 E CB 1.239 30.896 29.700 -0.072 0.000 1.104 237 E HN 0.692 nan 8.360 nan 0.000 0.395 238 I N 1.274 121.778 120.570 -0.110 0.000 2.646 238 I HA 0.678 4.848 4.170 0.000 0.000 0.299 238 I C -0.781 175.275 176.117 -0.101 0.000 1.036 238 I CA -1.047 60.202 61.300 -0.085 0.000 1.074 238 I CB 1.867 39.801 38.000 -0.110 0.000 1.258 238 I HN 0.519 nan 8.210 nan 0.000 0.430 239 R N 3.234 123.666 120.500 -0.114 0.000 2.739 239 R HA 0.732 5.072 4.340 0.000 0.000 0.271 239 R C -3.169 172.879 176.300 -0.421 0.000 1.010 239 R CA -1.668 54.279 56.100 -0.255 0.000 0.897 239 R CB 1.198 31.325 30.300 -0.288 0.000 1.236 239 R HN 0.416 nan 8.270 nan 0.000 0.466 240 P HA 0.310 nan 4.420 nan 0.000 0.281 240 P C -1.396 175.507 177.300 -0.661 0.000 1.249 240 P CA -0.344 62.529 63.100 -0.378 0.000 0.810 240 P CB 0.689 32.267 31.700 -0.202 0.000 1.008 241 Y N 0.000 120.290 120.300 -0.017 0.000 2.660 241 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 241 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 241 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 241 Y HN 0.000 nan 8.280 nan 0.000 0.758