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 2eg3_1_B DATA FIRST_RESID 4 DATA SEQUENCE PEDAVLVDTR PRPAYEAGHL PGARHLDLSA PKLRLREEAE LKALEGGLTE DATA SEQUENCE LFQTLGLRSP VVLYDEGLTS RLCRTAFFLG LGGLEVQLWT EGWEPYATEK DATA SEQUENCE EEPKPERTEV VAKLRRDWLL TADEAARHPL LLDVRSPEEF QGKVHPPCCP DATA SEQUENCE RGGRIPGSKN APLELFLSPE GLLERLGLQP GQEVGVYXHS GARSAVAFFV DATA SEQUENCE LRSLGVRARN YLGSMHEWLQ EGLPTEP 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.263 177.300 -0.061 0.000 1.155 4 P CA 0.000 63.053 63.100 -0.079 0.000 0.800 4 P CB 0.000 31.660 31.700 -0.066 0.000 0.726 5 E N 1.555 121.728 120.200 -0.044 0.000 2.316 5 E HA 0.210 4.554 4.350 -0.010 0.000 0.275 5 E C -0.153 176.432 176.600 -0.025 0.000 1.029 5 E CA 0.236 56.617 56.400 -0.033 0.000 0.871 5 E CB 0.264 29.949 29.700 -0.026 0.000 1.022 5 E HN 0.472 nan 8.360 nan 0.000 0.418 6 D N 0.043 120.432 120.400 -0.019 0.000 2.907 6 D HA -0.175 4.458 4.640 -0.010 0.000 0.226 6 D C -0.268 176.025 176.300 -0.012 0.000 1.141 6 D CA 1.050 55.043 54.000 -0.011 0.000 0.779 6 D CB -1.202 39.592 40.800 -0.010 0.000 1.095 6 D HN 0.528 nan 8.370 nan 0.000 0.430 7 A N 0.077 122.888 122.820 -0.015 0.000 2.401 7 A HA 0.491 4.805 4.320 -0.010 0.000 0.259 7 A C 0.597 178.188 177.584 0.012 0.000 1.103 7 A CA -0.245 51.785 52.037 -0.010 0.000 0.789 7 A CB 0.993 19.981 19.000 -0.020 0.000 1.035 7 A HN 0.080 nan 8.150 nan 0.000 0.491 8 V N 3.865 123.785 119.914 0.010 0.000 2.439 8 V HA 0.287 4.401 4.120 -0.010 0.000 0.282 8 V C 0.128 176.255 176.094 0.054 0.000 1.039 8 V CA -0.234 62.081 62.300 0.024 0.000 0.913 8 V CB 1.100 32.920 31.823 -0.006 0.000 0.983 8 V HN 0.729 nan 8.190 nan 0.000 0.460 9 L N 5.126 126.412 121.223 0.105 0.000 2.307 9 L HA 0.619 4.953 4.340 -0.010 0.000 0.282 9 L C -0.573 176.367 176.870 0.116 0.000 1.051 9 L CA -0.550 54.400 54.840 0.183 0.000 0.804 9 L CB 1.750 43.989 42.059 0.300 0.000 1.197 9 L HN 0.350 nan 8.230 nan 0.000 0.431 10 V N 1.830 121.769 119.914 0.041 0.000 2.483 10 V HA 0.243 4.356 4.120 -0.010 0.000 0.297 10 V C -0.660 175.187 176.094 -0.412 0.000 1.027 10 V CA -0.642 61.582 62.300 -0.126 0.000 0.855 10 V CB 1.947 33.695 31.823 -0.125 0.000 0.995 10 V HN 0.626 nan 8.190 nan 0.000 0.424 11 D N 3.383 123.470 120.400 -0.521 0.000 2.317 11 D HA 0.205 4.839 4.640 -0.010 0.000 0.234 11 D C 1.043 177.044 176.300 -0.498 0.000 1.112 11 D CA -0.098 53.350 54.000 -0.920 0.000 0.840 11 D CB 1.997 42.569 40.800 -0.380 0.000 1.078 11 D HN 0.694 nan 8.370 nan 0.000 0.486 12 T N 0.811 115.080 114.554 -0.475 0.000 3.163 12 T HA 0.225 4.569 4.350 -0.010 0.000 0.252 12 T C 0.958 175.575 174.700 -0.139 0.000 1.056 12 T CA -0.355 61.582 62.100 -0.272 0.000 0.947 12 T CB 0.201 68.954 68.868 -0.192 0.000 1.016 12 T HN 0.175 nan 8.240 nan 0.000 0.554 13 R N 1.712 122.155 120.500 -0.096 0.000 2.637 13 R HA 0.396 4.730 4.340 -0.010 0.000 0.269 13 R C -2.589 173.797 176.300 0.144 0.000 1.089 13 R CA -1.957 54.161 56.100 0.029 0.000 1.177 13 R CB -0.210 30.121 30.300 0.052 0.000 1.091 13 R HN 0.166 nan 8.270 nan 0.000 0.540 14 P HA -0.014 nan 4.420 nan 0.000 0.270 14 P C 0.005 177.326 177.300 0.034 0.000 1.223 14 P CA -0.036 63.137 63.100 0.121 0.000 0.785 14 P CB 0.573 32.315 31.700 0.070 0.000 0.923 15 R N 4.018 124.462 120.500 -0.094 0.000 2.113 15 R HA -0.180 4.154 4.340 -0.010 0.000 0.244 15 R C -0.895 175.351 176.300 -0.091 0.000 1.142 15 R CA 2.582 58.479 56.100 -0.339 0.000 0.953 15 R CB -1.903 28.259 30.300 -0.230 0.000 0.860 15 R HN 0.435 nan 8.270 nan 0.000 0.438 16 P HA -0.114 nan 4.420 nan 0.000 0.215 16 P C 0.822 178.158 177.300 0.060 0.000 1.157 16 P CA 2.101 65.216 63.100 0.026 0.000 0.868 16 P CB -0.124 31.593 31.700 0.027 0.000 0.788 17 A N -1.330 121.537 122.820 0.079 0.000 1.902 17 A HA -0.245 4.068 4.320 -0.010 0.000 0.217 17 A C 2.307 179.987 177.584 0.159 0.000 1.181 17 A CA 1.613 53.721 52.037 0.117 0.000 0.623 17 A CB -1.981 17.101 19.000 0.137 0.000 0.818 17 A HN 0.185 nan 8.150 nan 0.000 0.443 18 Y N 0.853 121.160 120.300 0.012 0.000 2.181 18 Y HA -0.205 4.339 4.550 -0.009 0.000 0.288 18 Y C 2.186 178.190 175.900 0.174 0.000 1.146 18 Y CA 2.289 60.424 58.100 0.059 0.000 1.164 18 Y CB -0.216 38.141 38.460 -0.171 0.000 0.982 18 Y HN 0.472 nan 8.280 nan 0.000 0.515 19 E N -0.307 119.989 120.200 0.161 0.000 2.268 19 E HA -0.119 4.224 4.350 -0.010 0.000 0.195 19 E C 2.163 178.776 176.600 0.021 0.000 0.995 19 E CA 0.630 57.082 56.400 0.088 0.000 0.836 19 E CB -0.186 29.565 29.700 0.085 0.000 0.763 19 E HN 0.578 nan 8.360 nan 0.000 0.491 20 A N 0.975 123.813 122.820 0.030 0.000 2.067 20 A HA 0.203 4.516 4.320 -0.010 0.000 0.217 20 A C 1.075 178.642 177.584 -0.028 0.000 1.156 20 A CA 1.064 53.107 52.037 0.010 0.000 0.683 20 A CB 0.241 19.262 19.000 0.035 0.000 0.808 20 A HN 0.244 nan 8.150 nan 0.000 0.455 21 G N -0.461 108.307 108.800 -0.054 0.000 2.158 21 G HA2 0.456 4.410 3.960 -0.010 0.000 0.238 21 G HA3 0.456 4.410 3.960 -0.010 0.000 0.238 21 G C -0.932 173.918 174.900 -0.083 0.000 1.723 21 G CA -0.241 44.773 45.100 -0.144 0.000 0.911 21 G HN 0.855 nan 8.290 nan 0.000 0.741 22 H N 0.906 119.904 119.070 -0.120 0.000 2.941 22 H HA 0.756 5.307 4.556 -0.010 0.000 0.344 22 H C -0.927 174.428 175.328 0.045 0.000 1.235 22 H CA -1.085 54.947 56.048 -0.026 0.000 1.149 22 H CB 1.482 31.063 29.762 -0.301 0.000 1.885 22 H HN 0.373 nan 8.280 nan 0.000 0.558 23 L N 1.817 123.207 121.223 0.279 0.000 2.453 23 L HA 0.165 4.498 4.340 -0.010 0.000 0.272 23 L C -2.111 174.898 176.870 0.231 0.000 1.182 23 L CA -1.250 53.694 54.840 0.172 0.000 0.858 23 L CB -0.266 41.846 42.059 0.087 0.000 1.120 23 L HN 0.480 nan 8.230 nan 0.000 0.474 24 P HA 0.112 nan 4.420 nan 0.000 0.261 24 P C 0.738 178.140 177.300 0.169 0.000 1.183 24 P CA 1.078 64.253 63.100 0.124 0.000 0.761 24 P CB 0.525 32.269 31.700 0.073 0.000 0.785 25 G N 2.300 111.220 108.800 0.199 0.000 2.199 25 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.254 25 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.254 25 G C 0.464 175.477 174.900 0.189 0.000 0.982 25 G CA -0.020 45.180 45.100 0.166 0.000 0.632 25 G HN 0.846 nan 8.290 nan 0.000 0.529 26 A N 0.086 123.069 122.820 0.272 0.000 2.462 26 A HA 0.719 5.033 4.320 -0.010 0.000 0.243 26 A C 0.675 178.378 177.584 0.199 0.000 1.076 26 A CA 0.424 52.623 52.037 0.270 0.000 0.773 26 A CB 0.291 19.551 19.000 0.434 0.000 1.010 26 A HN 0.500 nan 8.150 nan 0.000 0.493 27 R N 0.912 121.467 120.500 0.091 0.000 2.457 27 R HA 0.325 4.659 4.340 -0.010 0.000 0.284 27 R C 0.224 176.425 176.300 -0.165 0.000 1.024 27 R CA -0.227 55.864 56.100 -0.014 0.000 1.025 27 R CB 0.591 30.863 30.300 -0.047 0.000 1.063 27 R HN 0.846 nan 8.270 nan 0.000 0.493 28 H N 3.040 121.780 119.070 -0.550 0.000 2.562 28 H HA 0.464 5.013 4.556 -0.011 0.000 0.314 28 H C -1.329 173.749 175.328 -0.416 0.000 1.079 28 H CA -0.623 54.939 56.048 -0.810 0.000 1.349 28 H CB 0.963 29.883 29.762 -1.405 0.000 1.432 28 H HN 0.257 nan 8.280 nan 0.000 0.479 29 L N 6.139 126.844 121.223 -0.864 0.000 2.661 29 L HA 0.209 4.543 4.340 -0.010 0.000 0.263 29 L C -1.823 174.730 176.870 -0.528 0.000 0.956 29 L CA -0.409 54.059 54.840 -0.619 0.000 0.918 29 L CB 1.757 43.638 42.059 -0.296 0.000 1.280 29 L HN 0.696 nan 8.230 nan 0.000 0.416 30 D N 5.449 125.554 120.400 -0.491 0.000 2.404 30 D HA 0.296 4.930 4.640 -0.010 0.000 0.267 30 D C -0.978 175.240 176.300 -0.137 0.000 1.194 30 D CA -0.124 53.727 54.000 -0.247 0.000 0.910 30 D CB 0.557 41.249 40.800 -0.180 0.000 1.090 30 D HN 0.550 nan 8.370 nan 0.000 0.511 31 L N 2.482 123.660 121.223 -0.076 0.000 2.410 31 L HA 0.207 4.541 4.340 -0.010 0.000 0.273 31 L C 1.126 177.995 176.870 -0.002 0.000 1.144 31 L CA -0.274 54.543 54.840 -0.038 0.000 0.863 31 L CB 0.846 42.915 42.059 0.016 0.000 1.140 31 L HN 0.371 nan 8.230 nan 0.000 0.463 32 S N 2.539 118.224 115.700 -0.026 0.000 2.652 32 S HA 0.570 5.034 4.470 -0.010 0.000 0.270 32 S C 0.227 174.829 174.600 0.003 0.000 1.243 32 S CA -0.927 57.270 58.200 -0.005 0.000 0.999 32 S CB 1.548 64.736 63.200 -0.019 0.000 0.973 32 S HN 0.680 nan 8.310 nan 0.000 0.544 33 A N 2.320 125.156 122.820 0.026 0.000 2.537 33 A HA 0.420 4.734 4.320 -0.010 0.000 0.260 33 A C -2.183 175.390 177.584 -0.018 0.000 1.082 33 A CA -0.899 51.165 52.037 0.045 0.000 0.765 33 A CB -1.266 17.754 19.000 0.032 0.000 1.019 33 A HN 0.677 nan 8.150 nan 0.000 0.507 34 P HA 0.166 nan 4.420 nan 0.000 0.271 34 P C -0.479 176.780 177.300 -0.068 0.000 1.216 34 P CA 0.134 63.160 63.100 -0.125 0.000 0.776 34 P CB 0.527 32.066 31.700 -0.269 0.000 0.881 35 K N 3.343 123.696 120.400 -0.078 0.000 2.356 35 K HA 0.407 4.721 4.320 -0.010 0.000 0.243 35 K C -0.650 175.912 176.600 -0.062 0.000 1.072 35 K CA -0.211 56.027 56.287 -0.081 0.000 1.014 35 K CB 0.179 32.627 32.500 -0.087 0.000 1.523 35 K HN 0.404 nan 8.250 nan 0.000 0.455 36 L N 1.421 122.617 121.223 -0.044 0.000 2.401 36 L HA 0.518 4.851 4.340 -0.010 0.000 0.266 36 L C -0.202 176.669 176.870 0.002 0.000 0.991 36 L CA -1.117 53.710 54.840 -0.022 0.000 0.818 36 L CB 2.283 44.331 42.059 -0.018 0.000 1.321 36 L HN 0.384 nan 8.230 nan 0.000 0.413 37 R N 2.493 123.000 120.500 0.011 0.000 2.340 37 R HA 0.525 4.859 4.340 -0.010 0.000 0.300 37 R C -0.889 175.432 176.300 0.035 0.000 1.069 37 R CA -0.241 55.877 56.100 0.030 0.000 0.984 37 R CB 0.544 30.860 30.300 0.028 0.000 1.003 37 R HN 0.649 nan 8.270 nan 0.000 0.459 38 L N 6.223 127.477 121.223 0.052 0.000 2.783 38 L HA 0.347 4.681 4.340 -0.010 0.000 0.265 38 L C 0.792 177.706 176.870 0.073 0.000 1.398 38 L CA -0.258 54.620 54.840 0.063 0.000 0.802 38 L CB 0.681 42.791 42.059 0.085 0.000 1.126 38 L HN 0.728 nan 8.230 nan 0.000 0.529 39 R N -0.549 119.984 120.500 0.056 0.000 2.167 39 R HA 0.184 4.518 4.340 -0.010 0.000 0.201 39 R C 0.078 176.400 176.300 0.037 0.000 1.024 39 R CA 0.198 56.330 56.100 0.053 0.000 1.053 39 R CB 0.536 30.860 30.300 0.040 0.000 0.987 39 R HN 0.370 nan 8.270 nan 0.000 0.493 40 E N 0.865 121.081 120.200 0.027 0.000 2.283 40 E HA 0.008 4.351 4.350 -0.010 0.000 0.271 40 E C 0.142 176.754 176.600 0.019 0.000 1.031 40 E CA -0.348 56.063 56.400 0.018 0.000 0.868 40 E CB 1.523 31.229 29.700 0.010 0.000 1.094 40 E HN -0.062 nan 8.360 nan 0.000 0.401 41 E N 2.364 122.573 120.200 0.015 0.000 2.097 41 E HA -0.262 4.081 4.350 -0.010 0.000 0.196 41 E C 1.731 178.336 176.600 0.007 0.000 1.000 41 E CA 2.094 58.501 56.400 0.013 0.000 0.804 41 E CB -0.264 29.440 29.700 0.008 0.000 0.740 41 E HN 0.630 nan 8.360 nan 0.000 0.454 42 A N 0.511 123.333 122.820 0.003 0.000 1.940 42 A HA -0.258 4.056 4.320 -0.010 0.000 0.219 42 A C 2.052 179.635 177.584 -0.002 0.000 1.176 42 A CA 1.954 53.989 52.037 -0.002 0.000 0.631 42 A CB -0.620 18.378 19.000 -0.004 0.000 0.814 42 A HN 0.436 nan 8.150 nan 0.000 0.446 43 E N -0.342 119.861 120.200 0.005 0.000 2.107 43 E HA -0.053 4.291 4.350 -0.010 0.000 0.191 43 E C 1.926 178.532 176.600 0.010 0.000 0.982 43 E CA 0.865 57.268 56.400 0.006 0.000 0.809 43 E CB -0.237 29.472 29.700 0.015 0.000 0.756 43 E HN 0.622 nan 8.360 nan 0.000 0.459 44 L N 0.982 122.216 121.223 0.019 0.000 2.056 44 L HA -0.158 4.176 4.340 -0.010 0.000 0.207 44 L C 2.342 179.215 176.870 0.004 0.000 1.078 44 L CA 0.851 55.706 54.840 0.025 0.000 0.749 44 L CB -0.249 41.830 42.059 0.033 0.000 0.901 44 L HN 0.006 nan 8.230 nan 0.000 0.433 45 K N 0.179 120.576 120.400 -0.005 0.000 2.148 45 K HA -0.063 4.251 4.320 -0.010 0.000 0.204 45 K C 2.152 178.734 176.600 -0.031 0.000 1.050 45 K CA 1.333 57.608 56.287 -0.019 0.000 0.942 45 K CB -0.402 32.087 32.500 -0.017 0.000 0.724 45 K HN 0.262 nan 8.250 nan 0.000 0.446 46 A N 1.451 124.254 122.820 -0.027 0.000 1.902 46 A HA -0.147 4.167 4.320 -0.010 0.000 0.217 46 A C 2.189 179.741 177.584 -0.054 0.000 1.181 46 A CA 1.224 53.237 52.037 -0.039 0.000 0.623 46 A CB -0.530 18.451 19.000 -0.031 0.000 0.818 46 A HN 0.233 nan 8.150 nan 0.000 0.443 47 L N 0.188 121.387 121.223 -0.040 0.000 2.046 47 L HA -0.150 4.184 4.340 -0.010 0.000 0.208 47 L C 2.199 179.020 176.870 -0.082 0.000 1.077 47 L CA 2.728 57.538 54.840 -0.050 0.000 0.747 47 L CB -0.734 41.329 42.059 0.007 0.000 0.896 47 L HN 0.600 nan 8.230 nan 0.000 0.432 48 E N -0.787 119.370 120.200 -0.071 0.000 2.058 48 E HA -0.204 4.140 4.350 -0.010 0.000 0.194 48 E C 2.079 178.585 176.600 -0.156 0.000 0.997 48 E CA 1.195 57.530 56.400 -0.108 0.000 0.801 48 E CB -0.505 29.151 29.700 -0.073 0.000 0.746 48 E HN 0.636 nan 8.360 nan 0.000 0.450 49 G N 0.002 108.732 108.800 -0.117 0.000 2.422 49 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.218 49 G HA3 -0.218 3.736 3.960 -0.010 0.000 0.218 49 G C 1.508 176.317 174.900 -0.153 0.000 1.146 49 G CA 0.702 45.730 45.100 -0.120 0.000 0.769 49 G HN 0.426 nan 8.290 nan 0.000 0.547 50 G N 0.786 109.495 108.800 -0.152 0.000 2.408 50 G HA2 -0.099 3.855 3.960 -0.010 0.000 0.217 50 G HA3 -0.099 3.855 3.960 -0.010 0.000 0.217 50 G C 1.770 176.521 174.900 -0.248 0.000 1.150 50 G CA 0.564 45.565 45.100 -0.165 0.000 0.776 50 G HN 0.423 nan 8.290 nan 0.000 0.542 51 L N 0.375 121.391 121.223 -0.345 0.000 2.093 51 L HA -0.051 4.283 4.340 -0.010 0.000 0.208 51 L C 3.141 179.440 176.870 -0.952 0.000 1.085 51 L CA 1.272 55.713 54.840 -0.666 0.000 0.755 51 L CB -0.622 41.016 42.059 -0.703 0.000 0.904 51 L HN 0.149 nan 8.230 nan 0.000 0.435 52 T N -0.874 113.339 114.554 -0.568 0.000 2.708 52 T HA -0.227 4.116 4.350 -0.010 0.000 0.266 52 T C 1.784 176.358 174.700 -0.209 0.000 1.037 52 T CA 1.670 63.547 62.100 -0.371 0.000 1.146 52 T CB -0.086 68.669 68.868 -0.189 0.000 0.865 52 T HN 0.234 nan 8.240 nan 0.000 0.435 53 E N 0.905 121.001 120.200 -0.174 0.000 2.106 53 E HA -0.070 4.274 4.350 -0.010 0.000 0.192 53 E C 1.978 178.541 176.600 -0.062 0.000 0.984 53 E CA 0.713 57.058 56.400 -0.092 0.000 0.806 53 E CB -0.553 29.096 29.700 -0.086 0.000 0.750 53 E HN 0.369 nan 8.360 nan 0.000 0.458 54 L N -0.282 120.879 121.223 -0.103 0.000 2.017 54 L HA -0.089 4.245 4.340 -0.010 0.000 0.208 54 L C 2.009 178.981 176.870 0.171 0.000 1.073 54 L CA 1.664 56.504 54.840 -0.000 0.000 0.745 54 L CB -0.694 41.357 42.059 -0.015 0.000 0.894 54 L HN 0.101 nan 8.230 nan 0.000 0.432 55 F N 0.291 120.220 119.950 -0.034 0.000 2.095 55 F HA -0.226 4.297 4.527 -0.007 0.000 0.298 55 F C 2.679 178.464 175.800 -0.024 0.000 1.104 55 F CA 1.482 59.466 58.000 -0.028 0.000 1.232 55 F CB -1.481 37.503 39.000 -0.026 0.000 0.987 55 F HN 0.287 nan 8.300 nan 0.000 0.475 56 Q N -0.438 119.465 119.800 0.173 0.000 2.084 56 Q HA -0.168 4.165 4.340 -0.010 0.000 0.202 56 Q C 2.216 178.249 176.000 0.056 0.000 0.978 56 Q CA 2.346 58.201 55.803 0.087 0.000 0.844 56 Q CB -0.577 28.188 28.738 0.045 0.000 0.898 56 Q HN 0.552 nan 8.270 nan 0.000 0.426 57 T N -0.776 113.804 114.554 0.044 0.000 2.867 57 T HA -0.073 4.271 4.350 -0.010 0.000 0.268 57 T C 1.705 176.420 174.700 0.026 0.000 1.057 57 T CA 0.771 62.885 62.100 0.024 0.000 1.136 57 T CB -0.186 68.687 68.868 0.008 0.000 0.874 57 T HN 0.154 nan 8.240 nan 0.000 0.466 58 L N 0.836 122.083 121.223 0.039 0.000 2.591 58 L HA 0.328 4.662 4.340 -0.010 0.000 0.228 58 L C 1.761 178.644 176.870 0.021 0.000 1.133 58 L CA 0.283 55.136 54.840 0.022 0.000 0.880 58 L CB -0.678 41.390 42.059 0.016 0.000 1.033 58 L HN 0.617 nan 8.230 nan 0.000 0.450 59 G N 1.332 110.152 108.800 0.033 0.000 2.295 59 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.287 59 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.287 59 G C 0.063 174.967 174.900 0.007 0.000 1.055 59 G CA -0.008 45.107 45.100 0.024 0.000 0.922 59 G HN 0.254 nan 8.290 nan 0.000 0.503 60 L N -0.799 120.423 121.223 -0.001 0.000 2.399 60 L HA 0.881 5.215 4.340 -0.010 0.000 0.266 60 L C 0.751 177.576 176.870 -0.074 0.000 1.114 60 L CA -0.843 53.954 54.840 -0.072 0.000 0.804 60 L CB 1.401 43.347 42.059 -0.189 0.000 1.146 60 L HN 0.605 nan 8.230 nan 0.000 0.451 61 R N -0.043 120.398 120.500 -0.100 0.000 2.664 61 R HA 0.411 4.745 4.340 -0.010 0.000 0.266 61 R C -1.401 174.846 176.300 -0.089 0.000 1.046 61 R CA -0.653 55.400 56.100 -0.077 0.000 0.885 61 R CB 0.759 31.039 30.300 -0.033 0.000 1.254 61 R HN 0.367 nan 8.270 nan 0.000 0.465 62 S N 2.717 118.369 115.700 -0.080 0.000 2.576 62 S HA 0.420 4.883 4.470 -0.010 0.000 0.276 62 S C -1.979 172.596 174.600 -0.042 0.000 1.339 62 S CA -0.631 57.528 58.200 -0.068 0.000 1.039 62 S CB 0.498 63.665 63.200 -0.055 0.000 0.902 62 S HN 0.585 nan 8.310 nan 0.000 0.516 63 P HA 0.445 nan 4.420 nan 0.000 0.287 63 P C -1.279 175.997 177.300 -0.040 0.000 1.270 63 P CA -0.558 62.520 63.100 -0.037 0.000 0.844 63 P CB 0.966 32.651 31.700 -0.026 0.000 1.068 64 V N 2.376 122.264 119.914 -0.043 0.000 2.513 64 V HA 0.323 4.437 4.120 -0.010 0.000 0.299 64 V C 0.097 176.191 176.094 0.000 0.000 1.035 64 V CA -0.714 61.564 62.300 -0.036 0.000 0.889 64 V CB 2.149 33.922 31.823 -0.083 0.000 0.988 64 V HN 0.275 nan 8.190 nan 0.000 0.440 65 V N 6.216 126.155 119.914 0.042 0.000 2.378 65 V HA 0.485 4.599 4.120 -0.010 0.000 0.288 65 V C -0.520 175.668 176.094 0.156 0.000 1.016 65 V CA -0.460 61.899 62.300 0.098 0.000 0.840 65 V CB 1.498 33.394 31.823 0.122 0.000 0.994 65 V HN 0.624 nan 8.190 nan 0.000 0.431 66 L N 6.547 127.836 121.223 0.111 0.000 2.309 66 L HA 0.664 4.997 4.340 -0.010 0.000 0.282 66 L C -0.481 176.462 176.870 0.122 0.000 1.036 66 L CA -0.297 54.566 54.840 0.037 0.000 0.806 66 L CB 1.166 43.196 42.059 -0.048 0.000 1.220 66 L HN 0.723 nan 8.230 nan 0.000 0.429 67 Y N -0.614 119.616 120.300 -0.116 0.000 2.545 67 Y HA 0.926 5.471 4.550 -0.009 0.000 0.348 67 Y C -1.108 174.528 175.900 -0.440 0.000 1.002 67 Y CA -1.135 56.777 58.100 -0.315 0.000 1.039 67 Y CB 1.965 39.992 38.460 -0.721 0.000 1.271 67 Y HN 0.549 nan 8.280 nan 0.000 0.467 68 D N 0.390 120.687 120.400 -0.172 0.000 2.671 68 D HA 0.134 4.767 4.640 -0.010 0.000 0.273 68 D C -1.637 174.880 176.300 0.362 0.000 1.264 68 D CA -0.587 53.382 54.000 -0.051 0.000 0.788 68 D CB 2.269 43.059 40.800 -0.017 0.000 1.324 68 D HN 0.691 nan 8.370 nan 0.000 0.424 69 E N 0.760 121.205 120.200 0.410 0.000 1.858 69 E HA 0.499 4.843 4.350 -0.010 0.000 0.267 69 E C 0.320 177.065 176.600 0.241 0.000 1.215 69 E CA 0.883 57.542 56.400 0.432 0.000 0.952 69 E CB -0.586 29.309 29.700 0.325 0.000 1.058 69 E HN 0.738 nan 8.360 nan 0.000 0.407 70 G N 2.620 111.564 108.800 0.240 0.000 2.757 70 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.638 70 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.638 70 G C -0.935 174.053 174.900 0.145 0.000 1.344 70 G CA -0.459 44.738 45.100 0.161 0.000 0.855 70 G HN 0.561 nan 8.290 nan 0.000 0.537 71 L N 2.053 123.347 121.223 0.118 0.000 2.395 71 L HA 0.536 4.870 4.340 -0.010 0.000 0.268 71 L C 1.595 178.518 176.870 0.088 0.000 1.223 71 L CA 0.618 55.520 54.840 0.102 0.000 1.093 71 L CB -0.508 41.613 42.059 0.104 0.000 1.349 71 L HN 1.077 nan 8.230 nan 0.000 0.427 72 T N -0.894 113.708 114.554 0.080 0.000 2.849 72 T HA 0.236 4.580 4.350 -0.010 0.000 0.284 72 T C 1.293 176.031 174.700 0.062 0.000 1.004 72 T CA -0.205 61.935 62.100 0.068 0.000 1.021 72 T CB 1.283 70.187 68.868 0.061 0.000 1.013 72 T HN 0.413 nan 8.240 nan 0.000 0.527 73 S N 0.603 116.336 115.700 0.055 0.000 2.383 73 S HA -0.101 4.362 4.470 -0.010 0.000 0.227 73 S C 2.242 176.878 174.600 0.060 0.000 1.026 73 S CA 1.116 59.347 58.200 0.053 0.000 0.981 73 S CB -0.408 62.816 63.200 0.039 0.000 0.818 73 S HN 0.849 nan 8.310 nan 0.000 0.472 74 R N 1.089 121.618 120.500 0.049 0.000 2.115 74 R HA 0.020 4.354 4.340 -0.010 0.000 0.230 74 R C 2.223 178.547 176.300 0.040 0.000 1.111 74 R CA 1.054 57.181 56.100 0.044 0.000 0.976 74 R CB -0.763 29.550 30.300 0.021 0.000 0.870 74 R HN 0.359 nan 8.270 nan 0.000 0.445 75 L N 1.520 122.758 121.223 0.026 0.000 2.017 75 L HA -0.097 4.237 4.340 -0.010 0.000 0.208 75 L C 2.138 179.025 176.870 0.028 0.000 1.073 75 L CA 1.595 56.435 54.840 0.000 0.000 0.745 75 L CB -0.618 41.439 42.059 -0.003 0.000 0.894 75 L HN 0.291 nan 8.230 nan 0.000 0.432 76 C N -0.214 119.130 119.300 0.075 0.000 2.440 76 C HA -0.086 4.367 4.460 -0.010 0.000 0.278 76 C C 2.882 178.059 174.990 0.312 0.000 1.295 76 C CA 0.957 60.088 59.018 0.188 0.000 1.738 76 C CB -1.123 26.777 27.740 0.267 0.000 1.987 76 C HN 0.616 nan 8.230 nan 0.000 0.492 77 R N 0.977 121.599 120.500 0.204 0.000 2.073 77 R HA -0.149 4.185 4.340 -0.010 0.000 0.234 77 R C 1.954 178.471 176.300 0.362 0.000 1.134 77 R CA 2.171 58.413 56.100 0.237 0.000 0.952 77 R CB -0.607 29.810 30.300 0.195 0.000 0.850 77 R HN 0.472 nan 8.270 nan 0.000 0.433 78 T N 0.686 115.395 114.554 0.259 0.000 2.777 78 T HA -0.057 4.286 4.350 -0.010 0.000 0.266 78 T C 1.850 176.703 174.700 0.255 0.000 1.040 78 T CA 1.305 63.550 62.100 0.242 0.000 1.141 78 T CB -0.262 68.651 68.868 0.075 0.000 0.868 78 T HN 0.472 nan 8.240 nan 0.000 0.444 79 A N 0.920 123.863 122.820 0.205 0.000 1.930 79 A HA 0.008 4.321 4.320 -0.010 0.000 0.217 79 A C 1.997 179.870 177.584 0.482 0.000 1.175 79 A CA 1.149 53.304 52.037 0.196 0.000 0.627 79 A CB -0.933 18.003 19.000 -0.106 0.000 0.815 79 A HN 0.473 nan 8.150 nan 0.000 0.443 80 F N -0.384 119.854 119.950 0.481 0.000 2.102 80 F HA -0.146 4.374 4.527 -0.012 0.000 0.298 80 F C 1.841 177.726 175.800 0.142 0.000 1.105 80 F CA 1.705 59.907 58.000 0.337 0.000 1.239 80 F CB -0.346 38.566 39.000 -0.147 0.000 0.991 80 F HN 0.215 nan 8.300 nan 0.000 0.474 81 F N -0.310 119.813 119.950 0.290 0.000 2.186 81 F HA -0.150 4.373 4.527 -0.007 0.000 0.299 81 F C 2.019 177.911 175.800 0.153 0.000 1.090 81 F CA 0.839 58.931 58.000 0.153 0.000 1.307 81 F CB -0.937 38.174 39.000 0.185 0.000 1.019 81 F HN -0.035 nan 8.300 nan 0.000 0.489 82 L N -0.288 121.130 121.223 0.325 0.000 2.056 82 L HA -0.040 4.294 4.340 -0.010 0.000 0.207 82 L C 2.706 179.600 176.870 0.041 0.000 1.078 82 L CA 1.913 56.862 54.840 0.182 0.000 0.749 82 L CB -1.635 40.417 42.059 -0.012 0.000 0.901 82 L HN 0.151 nan 8.230 nan 0.000 0.433 83 G N -1.076 107.751 108.800 0.044 0.000 2.403 83 G HA2 -0.227 3.727 3.960 -0.010 0.000 0.216 83 G HA3 -0.227 3.727 3.960 -0.010 0.000 0.216 83 G C 1.620 176.060 174.900 -0.768 0.000 1.154 83 G CA 0.661 45.639 45.100 -0.203 0.000 0.784 83 G HN 0.324 nan 8.290 nan 0.000 0.538 84 L N 1.578 122.446 121.223 -0.593 0.000 2.131 84 L HA 0.163 4.497 4.340 -0.010 0.000 0.210 84 L C 2.464 179.147 176.870 -0.312 0.000 1.092 84 L CA 1.987 56.458 54.840 -0.616 0.000 0.759 84 L CB -0.623 41.148 42.059 -0.481 0.000 0.903 84 L HN 0.113 nan 8.230 nan 0.000 0.435 85 G N -1.772 107.004 108.800 -0.040 0.000 2.848 85 G HA2 0.298 4.251 3.960 -0.010 0.000 0.208 85 G HA3 0.298 4.251 3.960 -0.010 0.000 0.208 85 G C 1.153 176.121 174.900 0.113 0.000 1.152 85 G CA 0.361 45.546 45.100 0.141 0.000 0.789 85 G HN 0.878 nan 8.290 nan 0.000 0.531 86 G N -0.840 107.887 108.800 -0.121 0.000 2.176 86 G HA2 -0.229 3.724 3.960 -0.010 0.000 0.232 86 G HA3 -0.229 3.724 3.960 -0.010 0.000 0.232 86 G C 0.343 175.172 174.900 -0.118 0.000 0.986 86 G CA 0.024 45.041 45.100 -0.138 0.000 0.643 86 G HN 0.428 nan 8.290 nan 0.000 0.522 87 L N 0.929 122.066 121.223 -0.144 0.000 2.418 87 L HA 0.492 4.826 4.340 -0.010 0.000 0.265 87 L C 0.329 177.133 176.870 -0.110 0.000 1.143 87 L CA -0.837 53.897 54.840 -0.176 0.000 0.809 87 L CB 0.716 42.565 42.059 -0.349 0.000 1.124 87 L HN -0.028 nan 8.230 nan 0.000 0.456 88 E N 2.541 122.702 120.200 -0.066 0.000 2.152 88 E HA 0.282 4.626 4.350 -0.010 0.000 0.285 88 E C -0.641 175.968 176.600 0.015 0.000 1.043 88 E CA -0.130 56.271 56.400 0.001 0.000 0.839 88 E CB 1.458 31.157 29.700 -0.001 0.000 1.069 88 E HN 0.355 nan 8.360 nan 0.000 0.399 89 V N 0.695 120.663 119.914 0.090 0.000 2.864 89 V HA 0.622 4.735 4.120 -0.010 0.000 0.314 89 V C -0.404 175.736 176.094 0.078 0.000 1.073 89 V CA -0.873 61.473 62.300 0.076 0.000 0.956 89 V CB 2.220 34.111 31.823 0.114 0.000 1.023 89 V HN 0.498 nan 8.190 nan 0.000 0.435 90 Q N 1.856 121.672 119.800 0.026 0.000 2.359 90 Q HA 0.641 4.975 4.340 -0.010 0.000 0.274 90 Q C -1.962 174.039 176.000 0.002 0.000 1.074 90 Q CA -0.838 54.970 55.803 0.010 0.000 0.810 90 Q CB 2.699 31.435 28.738 -0.003 0.000 1.342 90 Q HN 0.722 nan 8.270 nan 0.000 0.427 91 L N 1.555 122.771 121.223 -0.013 0.000 2.295 91 L HA 0.437 4.771 4.340 -0.010 0.000 0.285 91 L C -1.146 175.852 176.870 0.213 0.000 1.035 91 L CA -0.111 54.748 54.840 0.032 0.000 0.806 91 L CB 0.802 42.806 42.059 -0.091 0.000 1.214 91 L HN 0.560 nan 8.230 nan 0.000 0.426 92 W N 2.970 124.317 121.300 0.079 0.000 2.391 92 W HA 0.413 5.067 4.660 -0.011 0.000 0.312 92 W C 0.658 177.348 176.519 0.285 0.000 1.003 92 W CA -1.072 56.380 57.345 0.178 0.000 1.375 92 W CB 1.483 31.065 29.460 0.204 0.000 1.253 92 W HN 0.717 nan 8.180 nan 0.000 0.416 93 T N -0.317 114.531 114.554 0.490 0.000 3.044 93 T HA 0.133 4.477 4.350 -0.010 0.000 0.250 93 T C 0.110 175.016 174.700 0.343 0.000 1.081 93 T CA 0.620 62.940 62.100 0.368 0.000 1.040 93 T CB 0.324 69.338 68.868 0.243 0.000 0.962 93 T HN 0.383 nan 8.240 nan 0.000 0.506 94 E N -0.442 119.915 120.200 0.261 0.000 2.380 94 E HA 0.466 4.810 4.350 -0.010 0.000 0.281 94 E C 0.262 176.853 176.600 -0.014 0.000 0.999 94 E CA -0.420 55.959 56.400 -0.034 0.000 0.800 94 E CB 1.007 30.715 29.700 0.013 0.000 1.228 94 E HN 0.415 nan 8.360 nan 0.000 0.436 95 G N 1.670 110.297 108.800 -0.289 0.000 2.231 95 G HA2 -0.232 3.722 3.960 -0.010 0.000 0.206 95 G HA3 -0.232 3.722 3.960 -0.010 0.000 0.206 95 G C 0.488 175.337 174.900 -0.085 0.000 0.996 95 G CA 0.179 45.285 45.100 0.011 0.000 0.645 95 G HN 0.631 nan 8.290 nan 0.000 0.498 96 W N 0.908 121.807 121.300 -0.667 0.000 2.942 96 W HA 0.398 5.053 4.660 -0.009 0.000 0.263 96 W C 1.160 177.452 176.519 -0.379 0.000 1.296 96 W CA 0.854 57.656 57.345 -0.906 0.000 1.504 96 W CB -0.333 27.979 29.460 -1.913 0.000 1.096 96 W HN 0.281 nan 8.180 nan 0.000 0.639 97 E N 1.890 121.422 120.200 -1.113 0.000 2.114 97 E HA -0.190 4.154 4.350 -0.010 0.000 0.199 97 E C -0.636 175.735 176.600 -0.382 0.000 1.008 97 E CA 2.444 58.326 56.400 -0.863 0.000 0.810 97 E CB -1.707 27.444 29.700 -0.915 0.000 0.739 97 E HN 0.197 nan 8.360 nan 0.000 0.456 98 P HA -0.139 nan 4.420 nan 0.000 0.225 98 P C 0.162 177.159 177.300 -0.505 0.000 1.148 98 P CA 1.115 63.909 63.100 -0.510 0.000 0.779 98 P CB 0.033 31.305 31.700 -0.714 0.000 0.780 99 Y N -1.661 118.608 120.300 -0.052 0.000 2.458 99 Y HA 0.414 4.958 4.550 -0.010 0.000 0.256 99 Y C 1.392 177.289 175.900 -0.005 0.000 1.159 99 Y CA -0.493 57.600 58.100 -0.011 0.000 1.261 99 Y CB -0.532 37.943 38.460 0.025 0.000 1.119 99 Y HN -0.199 nan 8.280 nan 0.000 0.524 100 A N 0.975 123.876 122.820 0.134 0.000 3.063 100 A HA 0.281 4.594 4.320 -0.010 0.000 0.263 100 A C 1.031 178.623 177.584 0.013 0.000 1.736 100 A CA 0.507 52.622 52.037 0.131 0.000 1.408 100 A CB -1.129 18.059 19.000 0.312 0.000 1.108 100 A HN 0.380 nan 8.150 nan 0.000 0.621 101 T N -2.860 111.672 114.554 -0.038 0.000 3.040 101 T HA 0.239 4.583 4.350 -0.010 0.000 0.266 101 T C 0.233 174.839 174.700 -0.155 0.000 1.005 101 T CA -0.041 62.011 62.100 -0.079 0.000 0.906 101 T CB 0.034 68.877 68.868 -0.041 0.000 1.082 101 T HN 0.427 nan 8.240 nan 0.000 0.531 102 E N 1.554 121.585 120.200 -0.282 0.000 2.227 102 E HA 0.408 4.752 4.350 -0.010 0.000 0.282 102 E C 0.636 176.818 176.600 -0.696 0.000 1.015 102 E CA -0.350 55.812 56.400 -0.398 0.000 0.823 102 E CB 1.199 30.691 29.700 -0.346 0.000 1.081 102 E HN 0.194 nan 8.360 nan 0.000 0.396 103 K N 2.666 122.855 120.400 -0.352 0.000 2.348 103 K HA 0.144 4.458 4.320 -0.010 0.000 0.194 103 K C -0.249 176.334 176.600 -0.029 0.000 1.052 103 K CA 0.072 56.225 56.287 -0.223 0.000 1.004 103 K CB 0.486 32.926 32.500 -0.101 0.000 0.873 103 K HN 0.533 nan 8.250 nan 0.000 0.523 104 E N 1.871 122.068 120.200 -0.006 0.000 2.373 104 E HA 0.003 4.347 4.350 -0.010 0.000 0.267 104 E C -0.493 176.242 176.600 0.225 0.000 1.032 104 E CA 0.113 56.570 56.400 0.094 0.000 0.889 104 E CB 0.837 30.573 29.700 0.060 0.000 0.984 104 E HN 0.068 nan 8.360 nan 0.000 0.425 105 E N 4.059 124.378 120.200 0.197 0.000 2.916 105 E HA 0.223 4.567 4.350 -0.010 0.000 0.217 105 E C -2.336 174.348 176.600 0.141 0.000 1.100 105 E CA -1.973 54.556 56.400 0.215 0.000 0.891 105 E CB 0.448 30.305 29.700 0.261 0.000 1.311 105 E HN 0.245 nan 8.360 nan 0.000 0.421 106 P HA -0.012 nan 4.420 nan 0.000 0.267 106 P C -0.728 176.616 177.300 0.073 0.000 1.205 106 P CA -0.054 63.097 63.100 0.086 0.000 0.765 106 P CB 0.526 32.275 31.700 0.081 0.000 0.828 107 K N 5.273 125.705 120.400 0.055 0.000 2.436 107 K HA 0.085 4.399 4.320 -0.010 0.000 0.282 107 K C -1.761 174.863 176.600 0.039 0.000 1.044 107 K CA -1.183 55.129 56.287 0.042 0.000 1.028 107 K CB -0.053 32.466 32.500 0.032 0.000 0.919 107 K HN 0.372 nan 8.250 nan 0.000 0.474 108 P HA 0.022 nan 4.420 nan 0.000 0.274 108 P C -0.945 176.371 177.300 0.027 0.000 1.231 108 P CA -0.253 62.868 63.100 0.034 0.000 0.790 108 P CB 0.811 32.529 31.700 0.031 0.000 0.951 109 E N 2.091 122.307 120.200 0.026 0.000 2.338 109 E HA 0.086 4.430 4.350 -0.010 0.000 0.272 109 E C -0.118 176.495 176.600 0.021 0.000 1.029 109 E CA -0.541 55.872 56.400 0.022 0.000 0.872 109 E CB 0.566 30.278 29.700 0.021 0.000 1.015 109 E HN 0.253 nan 8.360 nan 0.000 0.417 110 R N 1.965 122.477 120.500 0.019 0.000 2.698 110 R HA 0.048 4.382 4.340 -0.010 0.000 0.266 110 R C 0.296 176.610 176.300 0.022 0.000 1.026 110 R CA 0.619 56.732 56.100 0.021 0.000 1.102 110 R CB 0.454 30.764 30.300 0.018 0.000 0.978 110 R HN 0.615 nan 8.270 nan 0.000 0.436 111 T N -1.587 112.984 114.554 0.029 0.000 2.937 111 T HA 0.274 4.618 4.350 -0.010 0.000 0.283 111 T C 0.430 175.150 174.700 0.033 0.000 1.012 111 T CA -0.987 61.131 62.100 0.029 0.000 0.997 111 T CB 1.596 70.484 68.868 0.033 0.000 1.136 111 T HN 0.563 nan 8.240 nan 0.000 0.551 112 E N -0.291 119.927 120.200 0.030 0.000 2.624 112 E HA 0.270 4.614 4.350 -0.010 0.000 0.210 112 E C 0.218 176.839 176.600 0.036 0.000 0.997 112 E CA -0.291 56.125 56.400 0.027 0.000 0.999 112 E CB 1.204 30.913 29.700 0.016 0.000 1.040 112 E HN 0.443 nan 8.360 nan 0.000 0.469 113 V N 1.403 121.351 119.914 0.056 0.000 2.872 113 V HA 0.033 4.147 4.120 -0.010 0.000 0.307 113 V C -0.152 175.996 176.094 0.090 0.000 1.072 113 V CA 0.218 62.564 62.300 0.076 0.000 1.148 113 V CB 1.146 33.032 31.823 0.105 0.000 0.954 113 V HN -0.118 nan 8.190 nan 0.000 0.490 114 V N 6.419 126.379 119.914 0.075 0.000 2.540 114 V HA 0.708 4.821 4.120 -0.010 0.000 0.302 114 V C 0.391 176.516 176.094 0.053 0.000 1.035 114 V CA -0.303 62.020 62.300 0.038 0.000 0.873 114 V CB 1.400 33.226 31.823 0.006 0.000 0.992 114 V HN 1.231 nan 8.190 nan 0.000 0.428 115 A N 4.323 127.133 122.820 -0.018 0.000 2.407 115 A HA 0.638 4.952 4.320 -0.010 0.000 0.248 115 A C 0.004 177.565 177.584 -0.038 0.000 1.082 115 A CA -0.124 51.896 52.037 -0.028 0.000 0.785 115 A CB 0.404 19.228 19.000 -0.292 0.000 1.020 115 A HN 0.779 nan 8.150 nan 0.000 0.489 116 K N 3.171 123.557 120.400 -0.024 0.000 2.637 116 K HA 0.403 4.717 4.320 -0.010 0.000 0.248 116 K C -1.272 175.286 176.600 -0.070 0.000 0.971 116 K CA -0.448 55.813 56.287 -0.044 0.000 0.858 116 K CB 0.767 33.245 32.500 -0.036 0.000 1.170 116 K HN 0.740 nan 8.250 nan 0.000 0.443 117 L N 4.408 125.590 121.223 -0.067 0.000 2.540 117 L HA 0.110 4.444 4.340 -0.010 0.000 0.276 117 L C 0.625 177.426 176.870 -0.115 0.000 1.212 117 L CA 0.367 55.156 54.840 -0.085 0.000 0.893 117 L CB 0.118 42.155 42.059 -0.036 0.000 1.138 117 L HN 0.449 nan 8.230 nan 0.000 0.491 118 R N 4.116 124.484 120.500 -0.220 0.000 2.891 118 R HA 0.114 4.447 4.340 -0.010 0.000 0.248 118 R C 0.942 177.195 176.300 -0.078 0.000 1.439 118 R CA -0.439 55.506 56.100 -0.259 0.000 1.288 118 R CB 0.282 30.163 30.300 -0.698 0.000 1.212 118 R HN 0.514 nan 8.270 nan 0.000 0.605 119 R N 1.282 121.784 120.500 0.003 0.000 2.170 119 R HA -0.165 4.169 4.340 -0.010 0.000 0.242 119 R C 0.973 177.364 176.300 0.151 0.000 1.145 119 R CA 1.421 57.567 56.100 0.076 0.000 0.984 119 R CB -0.073 30.262 30.300 0.058 0.000 0.869 119 R HN 0.631 nan 8.270 nan 0.000 0.455 120 D N -0.638 119.865 120.400 0.172 0.000 2.310 120 D HA -0.182 4.451 4.640 -0.010 0.000 0.212 120 D C 1.275 177.824 176.300 0.414 0.000 0.965 120 D CA 0.562 54.711 54.000 0.250 0.000 0.879 120 D CB -0.388 40.550 40.800 0.231 0.000 0.921 120 D HN 0.222 nan 8.370 nan 0.000 0.510 121 W N 1.207 122.579 121.300 0.120 0.000 2.678 121 W HA 0.299 4.953 4.660 -0.010 0.000 0.256 121 W C 0.869 177.496 176.519 0.180 0.000 1.280 121 W CA -0.127 57.331 57.345 0.188 0.000 1.345 121 W CB -0.214 29.230 29.460 -0.027 0.000 1.118 121 W HN -0.073 nan 8.180 nan 0.000 0.629 122 L N -0.037 121.397 121.223 0.350 0.000 2.332 122 L HA 0.538 4.872 4.340 -0.010 0.000 0.269 122 L C -0.302 176.695 176.870 0.213 0.000 1.016 122 L CA -1.093 53.903 54.840 0.260 0.000 0.809 122 L CB 1.492 43.689 42.059 0.229 0.000 1.280 122 L HN -0.460 nan 8.230 nan 0.000 0.447 123 L N 0.531 121.878 121.223 0.207 0.000 2.385 123 L HA 0.472 4.806 4.340 -0.010 0.000 0.273 123 L C 0.075 177.059 176.870 0.189 0.000 0.990 123 L CA -0.555 54.381 54.840 0.159 0.000 0.821 123 L CB 2.253 44.369 42.059 0.095 0.000 1.279 123 L HN 0.680 nan 8.230 nan 0.000 0.412 124 T N -0.957 113.663 114.554 0.110 0.000 2.847 124 T HA 0.431 4.775 4.350 -0.010 0.000 0.279 124 T C 1.241 175.934 174.700 -0.012 0.000 0.984 124 T CA -0.002 62.175 62.100 0.128 0.000 0.988 124 T CB 1.681 70.599 68.868 0.084 0.000 1.040 124 T HN 0.609 nan 8.240 nan 0.000 0.528 125 A N 0.605 123.467 122.820 0.069 0.000 1.908 125 A HA -0.103 4.211 4.320 -0.010 0.000 0.218 125 A C 2.013 179.565 177.584 -0.052 0.000 1.181 125 A CA 1.873 53.885 52.037 -0.042 0.000 0.627 125 A CB -1.188 17.873 19.000 0.102 0.000 0.818 125 A HN 0.894 nan 8.150 nan 0.000 0.445 126 D N -0.358 120.028 120.400 -0.023 0.000 2.117 126 D HA -0.120 4.514 4.640 -0.010 0.000 0.197 126 D C 2.012 178.313 176.300 0.002 0.000 0.987 126 D CA 1.508 55.500 54.000 -0.013 0.000 0.829 126 D CB -0.269 40.527 40.800 -0.007 0.000 0.961 126 D HN 0.682 nan 8.370 nan 0.000 0.460 127 E N 0.191 120.388 120.200 -0.005 0.000 2.107 127 E HA -0.017 4.327 4.350 -0.010 0.000 0.191 127 E C 2.071 178.682 176.600 0.017 0.000 0.982 127 E CA 0.755 57.167 56.400 0.021 0.000 0.809 127 E CB 0.007 29.735 29.700 0.048 0.000 0.756 127 E HN 0.178 nan 8.360 nan 0.000 0.459 128 A N 1.699 124.447 122.820 -0.120 0.000 1.898 128 A HA -0.074 4.240 4.320 -0.010 0.000 0.216 128 A C 2.416 179.969 177.584 -0.051 0.000 1.181 128 A CA 1.528 53.433 52.037 -0.220 0.000 0.620 128 A CB -0.580 17.933 19.000 -0.813 0.000 0.819 128 A HN 0.275 nan 8.150 nan 0.000 0.442 129 A N -0.367 122.514 122.820 0.101 0.000 2.019 129 A HA -0.125 4.189 4.320 -0.010 0.000 0.219 129 A C 2.106 179.766 177.584 0.128 0.000 1.164 129 A CA 1.451 53.637 52.037 0.248 0.000 0.644 129 A CB -0.319 18.844 19.000 0.272 0.000 0.805 129 A HN 0.546 nan 8.150 nan 0.000 0.449 130 R N -1.442 119.108 120.500 0.083 0.000 2.362 130 R HA 0.104 4.438 4.340 -0.010 0.000 0.227 130 R C 0.115 176.447 176.300 0.054 0.000 0.905 130 R CA -0.287 55.847 56.100 0.056 0.000 1.067 130 R CB 0.087 30.404 30.300 0.028 0.000 1.078 130 R HN 0.534 nan 8.270 nan 0.000 0.516 131 H N 2.923 121.990 119.070 -0.005 0.000 2.722 131 H HA 0.073 4.623 4.556 -0.011 0.000 0.328 131 H C -1.336 173.998 175.328 0.009 0.000 1.067 131 H CA -1.574 54.473 56.048 -0.001 0.000 1.447 131 H CB 1.577 31.332 29.762 -0.012 0.000 1.469 131 H HN -0.033 nan 8.280 nan 0.000 0.544 132 P HA -0.034 nan 4.420 nan 0.000 0.229 132 P C -0.087 177.339 177.300 0.210 0.000 1.160 132 P CA 0.374 63.526 63.100 0.086 0.000 0.777 132 P CB 0.736 32.418 31.700 -0.030 0.000 0.814 133 L N 0.087 121.596 121.223 0.477 0.000 2.595 133 L HA 0.366 4.700 4.340 -0.010 0.000 0.259 133 L C -1.298 175.624 176.870 0.087 0.000 1.033 133 L CA -0.760 54.232 54.840 0.253 0.000 0.901 133 L CB 0.521 42.700 42.059 0.199 0.000 1.151 133 L HN -0.241 nan 8.230 nan 0.000 0.453 134 L N 4.494 125.746 121.223 0.048 0.000 2.289 134 L HA 0.530 4.864 4.340 -0.010 0.000 0.285 134 L C -0.525 176.397 176.870 0.087 0.000 1.049 134 L CA -0.594 54.250 54.840 0.006 0.000 0.804 134 L CB 1.649 43.760 42.059 0.086 0.000 1.195 134 L HN 0.428 nan 8.230 nan 0.000 0.428 135 L N 3.065 124.307 121.223 0.032 0.000 2.287 135 L HA 0.339 4.673 4.340 -0.010 0.000 0.287 135 L C -0.299 176.441 176.870 -0.217 0.000 1.022 135 L CA -0.512 54.313 54.840 -0.026 0.000 0.814 135 L CB 1.620 43.688 42.059 0.016 0.000 1.217 135 L HN 0.518 nan 8.230 nan 0.000 0.420 136 D N 2.998 123.203 120.400 -0.325 0.000 2.347 136 D HA 0.125 4.759 4.640 -0.010 0.000 0.235 136 D C 0.634 176.714 176.300 -0.367 0.000 1.149 136 D CA -0.317 53.247 54.000 -0.726 0.000 0.850 136 D CB 1.952 42.596 40.800 -0.260 0.000 1.061 136 D HN 0.333 nan 8.370 nan 0.000 0.487 137 V N 2.132 121.840 119.914 -0.344 0.000 3.499 137 V HA 0.304 4.418 4.120 -0.010 0.000 0.308 137 V C 0.942 176.977 176.094 -0.097 0.000 1.319 137 V CA -0.259 61.949 62.300 -0.154 0.000 1.194 137 V CB -0.742 30.975 31.823 -0.177 0.000 1.072 137 V HN 0.248 nan 8.190 nan 0.000 0.426 138 R N 1.396 121.835 120.500 -0.101 0.000 2.571 138 R HA 0.490 4.824 4.340 -0.010 0.000 0.259 138 R C 0.902 177.202 176.300 0.000 0.000 1.226 138 R CA 0.356 56.445 56.100 -0.019 0.000 1.157 138 R CB 0.338 30.656 30.300 0.030 0.000 1.220 138 R HN 0.605 nan 8.270 nan 0.000 0.605 139 S N 0.068 115.784 115.700 0.027 0.000 2.600 139 S HA 0.101 4.564 4.470 -0.010 0.000 0.265 139 S C -1.918 172.719 174.600 0.062 0.000 1.325 139 S CA -1.146 57.070 58.200 0.027 0.000 1.002 139 S CB 1.061 64.277 63.200 0.028 0.000 0.921 139 S HN 0.284 nan 8.310 nan 0.000 0.554 140 P HA -0.055 nan 4.420 nan 0.000 0.216 140 P C 1.043 178.436 177.300 0.154 0.000 1.150 140 P CA 1.197 64.354 63.100 0.095 0.000 0.837 140 P CB -0.008 31.717 31.700 0.041 0.000 0.786 141 E N -0.343 119.913 120.200 0.095 0.000 2.110 141 E HA -0.185 4.159 4.350 -0.010 0.000 0.193 141 E C 1.905 178.563 176.600 0.095 0.000 0.988 141 E CA 1.195 57.645 56.400 0.082 0.000 0.804 141 E CB -0.585 29.144 29.700 0.049 0.000 0.745 141 E HN 0.411 nan 8.360 nan 0.000 0.458 142 E N -0.367 119.895 120.200 0.105 0.000 2.046 142 E HA -0.142 4.202 4.350 -0.010 0.000 0.190 142 E C 1.772 178.460 176.600 0.147 0.000 0.982 142 E CA 0.728 57.194 56.400 0.110 0.000 0.800 142 E CB -0.203 29.555 29.700 0.097 0.000 0.756 142 E HN 0.210 nan 8.360 nan 0.000 0.449 143 F N 2.065 122.027 119.950 0.021 0.000 2.161 143 F HA -0.217 4.304 4.527 -0.011 0.000 0.300 143 F C 1.957 177.776 175.800 0.032 0.000 1.089 143 F CA 1.601 59.614 58.000 0.021 0.000 1.282 143 F CB 0.044 39.043 39.000 -0.003 0.000 1.010 143 F HN -0.079 nan 8.300 nan 0.000 0.485 144 Q N -0.143 119.719 119.800 0.102 0.000 2.472 144 Q HA 0.143 4.477 4.340 -0.010 0.000 0.208 144 Q C 1.492 177.474 176.000 -0.030 0.000 0.958 144 Q CA 0.596 56.399 55.803 -0.000 0.000 0.932 144 Q CB -0.097 28.694 28.738 0.089 0.000 1.007 144 Q HN 0.598 nan 8.270 nan 0.000 0.508 145 G N 1.174 109.971 108.800 -0.005 0.000 2.143 145 G HA2 -0.329 3.625 3.960 -0.010 0.000 0.248 145 G HA3 -0.329 3.625 3.960 -0.010 0.000 0.248 145 G C 0.650 175.578 174.900 0.048 0.000 0.991 145 G CA 0.623 45.732 45.100 0.014 0.000 0.689 145 G HN 0.326 nan 8.290 nan 0.000 0.522 146 K N -0.768 119.665 120.400 0.055 0.000 2.305 146 K HA 0.347 4.660 4.320 -0.010 0.000 0.199 146 K C 1.212 177.857 176.600 0.075 0.000 1.047 146 K CA 1.305 57.627 56.287 0.058 0.000 0.976 146 K CB 0.407 32.935 32.500 0.046 0.000 0.765 146 K HN 0.919 nan 8.250 nan 0.000 0.474 147 V N -1.383 118.581 119.914 0.084 0.000 3.130 147 V HA 0.508 4.622 4.120 -0.010 0.000 0.310 147 V C -1.138 175.027 176.094 0.119 0.000 1.158 147 V CA -1.087 61.248 62.300 0.059 0.000 1.029 147 V CB 2.066 33.884 31.823 -0.009 0.000 1.057 147 V HN 0.256 nan 8.190 nan 0.000 0.436 148 H N 0.230 119.297 119.070 -0.006 0.000 3.046 148 H HA 0.690 5.240 4.556 -0.011 0.000 0.363 148 H C -3.222 172.079 175.328 -0.046 0.000 1.203 148 H CA -1.623 54.414 56.048 -0.017 0.000 1.169 148 H CB 1.514 31.279 29.762 0.006 0.000 1.851 148 H HN 0.695 nan 8.280 nan 0.000 0.546 149 P HA 0.126 nan 4.420 nan 0.000 0.272 149 P C -1.959 175.334 177.300 -0.011 0.000 1.223 149 P CA -1.291 61.718 63.100 -0.151 0.000 0.784 149 P CB 1.087 32.555 31.700 -0.385 0.000 0.923 150 P HA -0.132 nan 4.420 nan 0.000 0.221 150 P C 1.182 178.556 177.300 0.123 0.000 1.145 150 P CA 1.090 64.217 63.100 0.046 0.000 0.795 150 P CB -0.331 31.375 31.700 0.009 0.000 0.775 151 C N -3.048 116.345 119.300 0.155 0.000 2.562 151 C HA 0.296 4.750 4.460 -0.010 0.000 0.266 151 C C 1.298 176.449 174.990 0.268 0.000 1.382 151 C CA -0.925 58.236 59.018 0.238 0.000 1.742 151 C CB -2.030 25.903 27.740 0.322 0.000 1.812 151 C HN 0.139 nan 8.230 nan 0.000 0.559 152 C N 2.202 121.644 119.300 0.237 0.000 2.454 152 C HA 0.500 4.954 4.460 -0.010 0.000 0.336 152 C C -0.260 174.778 174.990 0.081 0.000 1.189 152 C CA -0.802 58.303 59.018 0.146 0.000 1.877 152 C CB 1.752 29.606 27.740 0.190 0.000 2.348 152 C HN 0.359 nan 8.230 nan 0.000 0.508 153 P HA -0.081 nan 4.420 nan 0.000 0.219 153 P C -0.051 177.039 177.300 -0.351 0.000 1.150 153 P CA 1.412 64.440 63.100 -0.119 0.000 0.814 153 P CB 0.365 32.016 31.700 -0.082 0.000 0.787 154 R N -2.610 117.620 120.500 -0.449 0.000 2.752 154 R HA 0.606 4.940 4.340 -0.010 0.000 0.277 154 R C -0.406 175.698 176.300 -0.327 0.000 1.024 154 R CA -0.839 54.881 56.100 -0.633 0.000 0.866 154 R CB 0.004 30.145 30.300 -0.264 0.000 1.278 154 R HN -0.135 nan 8.270 nan 0.000 0.473 155 G N -0.665 108.051 108.800 -0.141 0.000 2.503 155 G HA2 0.558 4.511 3.960 -0.010 0.000 0.257 155 G HA3 0.558 4.511 3.960 -0.010 0.000 0.257 155 G C -0.180 174.728 174.900 0.015 0.000 1.214 155 G CA -0.038 45.095 45.100 0.055 0.000 0.839 155 G HN 0.912 nan 8.290 nan 0.000 0.559 156 G N 0.084 108.902 108.800 0.030 0.000 2.316 156 G HA2 0.595 4.549 3.960 -0.010 0.000 0.296 156 G HA3 0.595 4.549 3.960 -0.010 0.000 0.296 156 G C -0.950 173.941 174.900 -0.015 0.000 1.399 156 G CA -0.611 44.485 45.100 -0.007 0.000 0.833 156 G HN 1.064 nan 8.290 nan 0.000 0.565 157 R N -1.081 119.363 120.500 -0.094 0.000 2.855 157 R HA 0.802 5.136 4.340 -0.010 0.000 0.266 157 R C -0.731 175.453 176.300 -0.194 0.000 1.034 157 R CA -1.129 54.909 56.100 -0.103 0.000 0.944 157 R CB 1.494 31.595 30.300 -0.332 0.000 1.219 157 R HN 0.412 nan 8.270 nan 0.000 0.474 158 I N 2.079 122.466 120.570 -0.305 0.000 2.471 158 I HA 0.201 4.365 4.170 -0.010 0.000 0.286 158 I C -1.957 174.006 176.117 -0.256 0.000 1.079 158 I CA -2.272 58.648 61.300 -0.633 0.000 1.398 158 I CB 1.155 38.461 38.000 -1.156 0.000 1.403 158 I HN 0.347 nan 8.210 nan 0.000 0.530 159 P HA 0.019 nan 4.420 nan 0.000 0.265 159 P C 0.781 178.069 177.300 -0.020 0.000 1.193 159 P CA 0.635 63.707 63.100 -0.048 0.000 0.765 159 P CB 0.575 32.289 31.700 0.022 0.000 0.823 160 G N 1.753 110.562 108.800 0.015 0.000 2.205 160 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.261 160 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.261 160 G C 0.412 175.374 174.900 0.103 0.000 0.980 160 G CA 0.322 45.456 45.100 0.056 0.000 0.632 160 G HN 0.785 nan 8.290 nan 0.000 0.533 161 S N -0.463 115.317 115.700 0.134 0.000 2.600 161 S HA 0.578 5.042 4.470 -0.010 0.000 0.265 161 S C 0.055 174.862 174.600 0.345 0.000 1.325 161 S CA 0.417 58.763 58.200 0.243 0.000 1.002 161 S CB 2.094 65.520 63.200 0.376 0.000 0.921 161 S HN 0.741 nan 8.310 nan 0.000 0.554 162 K N 0.859 121.387 120.400 0.214 0.000 2.221 162 K HA 0.234 4.548 4.320 -0.010 0.000 0.258 162 K C -0.689 175.777 176.600 -0.223 0.000 0.944 162 K CA -0.471 55.844 56.287 0.047 0.000 0.823 162 K CB 0.942 33.447 32.500 0.009 0.000 1.113 162 K HN 0.806 nan 8.250 nan 0.000 0.431 163 N N 2.598 120.843 118.700 -0.759 0.000 2.411 163 N HA 0.197 4.930 4.740 -0.010 0.000 0.259 163 N C -1.375 173.887 175.510 -0.414 0.000 1.103 163 N CA -0.174 52.310 53.050 -0.944 0.000 0.954 163 N CB 0.909 38.387 38.487 -1.682 0.000 1.085 163 N HN 0.589 nan 8.380 nan 0.000 0.485 164 A N 5.191 127.874 122.820 -0.227 0.000 2.893 164 A HA 0.369 4.683 4.320 -0.010 0.000 0.333 164 A C -2.526 175.080 177.584 0.037 0.000 1.152 164 A CA -1.364 50.627 52.037 -0.077 0.000 0.782 164 A CB 0.691 19.730 19.000 0.065 0.000 1.108 164 A HN 0.524 nan 8.150 nan 0.000 0.469 165 P HA -0.072 nan 4.420 nan 0.000 0.261 165 P C 1.222 178.602 177.300 0.133 0.000 1.173 165 P CA -0.019 63.087 63.100 0.009 0.000 0.760 165 P CB 0.607 32.290 31.700 -0.029 0.000 0.783 166 L N 5.259 126.565 121.223 0.138 0.000 2.089 166 L HA -0.256 4.078 4.340 -0.010 0.000 0.213 166 L C 2.036 179.062 176.870 0.260 0.000 1.079 166 L CA 2.061 57.035 54.840 0.223 0.000 0.758 166 L CB -1.208 40.886 42.059 0.057 0.000 0.891 166 L HN 0.474 nan 8.230 nan 0.000 0.433 167 E N -1.154 119.119 120.200 0.123 0.000 2.171 167 E HA -0.266 4.078 4.350 -0.010 0.000 0.197 167 E C 2.143 178.779 176.600 0.059 0.000 0.997 167 E CA 1.639 58.087 56.400 0.081 0.000 0.810 167 E CB -0.808 28.913 29.700 0.035 0.000 0.738 167 E HN 0.553 nan 8.360 nan 0.000 0.467 168 L N -0.156 121.073 121.223 0.009 0.000 2.127 168 L HA -0.137 4.196 4.340 -0.010 0.000 0.211 168 L C 1.911 178.645 176.870 -0.227 0.000 1.089 168 L CA 1.088 55.832 54.840 -0.161 0.000 0.757 168 L CB -0.440 41.424 42.059 -0.326 0.000 0.899 168 L HN 0.139 nan 8.230 nan 0.000 0.434 169 F N -0.440 119.498 119.950 -0.020 0.000 2.771 169 F HA -0.060 4.462 4.527 -0.009 0.000 0.299 169 F C 1.906 177.710 175.800 0.008 0.000 1.177 169 F CA 0.472 58.468 58.000 -0.008 0.000 1.450 169 F CB -0.265 38.732 39.000 -0.005 0.000 1.114 169 F HN 0.010 nan 8.300 nan 0.000 0.587 170 L N -1.425 119.874 121.223 0.127 0.000 2.591 170 L HA 0.073 4.406 4.340 -0.010 0.000 0.228 170 L C 0.419 177.315 176.870 0.043 0.000 1.133 170 L CA 0.447 55.340 54.840 0.090 0.000 0.880 170 L CB -0.325 41.779 42.059 0.075 0.000 1.033 170 L HN -0.115 nan 8.230 nan 0.000 0.450 171 S N 0.582 116.285 115.700 0.005 0.000 2.080 171 S HA 0.232 4.695 4.470 -0.010 0.000 0.162 171 S C -1.460 173.119 174.600 -0.036 0.000 1.618 171 S CA -0.778 57.412 58.200 -0.017 0.000 1.200 171 S CB 0.897 64.074 63.200 -0.037 0.000 1.135 171 S HN 0.082 nan 8.310 nan 0.000 0.455 172 P HA -0.146 nan 4.420 nan 0.000 0.220 172 P C 0.339 177.627 177.300 -0.020 0.000 1.148 172 P CA 0.652 63.747 63.100 -0.007 0.000 0.803 172 P CB 0.126 31.845 31.700 0.032 0.000 0.782 173 E N 0.402 120.592 120.200 -0.016 0.000 2.328 173 E HA 0.256 4.600 4.350 -0.010 0.000 0.265 173 E C 0.928 177.508 176.600 -0.033 0.000 1.057 173 E CA 0.521 56.910 56.400 -0.018 0.000 0.916 173 E CB -0.734 28.959 29.700 -0.011 0.000 0.993 173 E HN 0.267 nan 8.360 nan 0.000 0.446 174 G N 3.881 112.661 108.800 -0.033 0.000 2.184 174 G HA2 -0.328 3.626 3.960 -0.010 0.000 0.264 174 G HA3 -0.328 3.626 3.960 -0.010 0.000 0.264 174 G C 0.598 175.460 174.900 -0.064 0.000 0.975 174 G CA 0.391 45.466 45.100 -0.042 0.000 0.642 174 G HN 0.597 nan 8.290 nan 0.000 0.536 175 L N 0.619 121.795 121.223 -0.078 0.000 1.989 175 L HA 0.139 4.472 4.340 -0.010 0.000 0.211 175 L C 2.841 179.645 176.870 -0.111 0.000 1.071 175 L CA 2.596 57.360 54.840 -0.127 0.000 0.749 175 L CB -0.513 41.455 42.059 -0.152 0.000 0.890 175 L HN 0.395 nan 8.230 nan 0.000 0.431 176 L N -0.823 120.360 121.223 -0.068 0.000 2.079 176 L HA -0.241 4.093 4.340 -0.010 0.000 0.210 176 L C 2.496 179.337 176.870 -0.048 0.000 1.081 176 L CA 1.541 56.352 54.840 -0.048 0.000 0.752 176 L CB -0.738 41.306 42.059 -0.024 0.000 0.896 176 L HN 0.334 nan 8.230 nan 0.000 0.433 177 E N -0.000 120.172 120.200 -0.046 0.000 2.077 177 E HA -0.174 4.169 4.350 -0.010 0.000 0.193 177 E C 2.288 178.858 176.600 -0.050 0.000 0.989 177 E CA 1.007 57.383 56.400 -0.040 0.000 0.800 177 E CB -0.115 29.564 29.700 -0.034 0.000 0.746 177 E HN 0.332 nan 8.360 nan 0.000 0.452 178 R N 0.133 120.591 120.500 -0.069 0.000 2.115 178 R HA 0.002 4.336 4.340 -0.010 0.000 0.230 178 R C 1.946 178.194 176.300 -0.087 0.000 1.111 178 R CA 0.843 56.895 56.100 -0.080 0.000 0.976 178 R CB -0.165 30.074 30.300 -0.102 0.000 0.870 178 R HN 0.213 nan 8.270 nan 0.000 0.445 179 L N -0.522 120.643 121.223 -0.096 0.000 2.558 179 L HA 0.189 4.523 4.340 -0.010 0.000 0.225 179 L C 0.979 177.822 176.870 -0.046 0.000 1.128 179 L CA 0.298 55.086 54.840 -0.086 0.000 0.868 179 L CB 0.123 42.120 42.059 -0.103 0.000 1.006 179 L HN 0.396 nan 8.230 nan 0.000 0.454 180 G N 1.055 109.832 108.800 -0.038 0.000 2.198 180 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.257 180 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.257 180 G C -0.009 174.886 174.900 -0.009 0.000 1.042 180 G CA 0.153 45.241 45.100 -0.020 0.000 0.791 180 G HN 0.255 nan 8.290 nan 0.000 0.502 181 L N -1.019 120.197 121.223 -0.011 0.000 2.298 181 L HA 0.878 5.212 4.340 -0.010 0.000 0.268 181 L C 0.470 177.339 176.870 -0.002 0.000 1.010 181 L CA -1.168 53.673 54.840 0.001 0.000 0.812 181 L CB 1.792 43.856 42.059 0.007 0.000 1.331 181 L HN 0.503 nan 8.230 nan 0.000 0.450 182 Q N -0.899 118.903 119.800 0.003 0.000 2.482 182 Q HA 0.537 4.870 4.340 -0.010 0.000 0.286 182 Q C -2.887 173.114 176.000 0.001 0.000 1.007 182 Q CA -2.165 53.638 55.803 0.000 0.000 0.801 182 Q CB 1.589 30.327 28.738 0.001 0.000 1.455 182 Q HN 0.175 nan 8.270 nan 0.000 0.398 183 P HA 0.013 nan 4.420 nan 0.000 0.264 183 P C 0.672 177.971 177.300 -0.001 0.000 1.179 183 P CA 2.088 65.186 63.100 -0.003 0.000 0.763 183 P CB 0.331 32.030 31.700 -0.003 0.000 0.806 184 G N 1.095 109.893 108.800 -0.002 0.000 2.234 184 G HA2 -0.303 3.651 3.960 -0.010 0.000 0.260 184 G HA3 -0.303 3.651 3.960 -0.010 0.000 0.260 184 G C 0.308 175.214 174.900 0.009 0.000 0.987 184 G CA 0.204 45.305 45.100 0.003 0.000 0.625 184 G HN 0.702 nan 8.290 nan 0.000 0.532 185 Q N 0.959 120.766 119.800 0.012 0.000 2.352 185 Q HA 0.407 4.740 4.340 -0.010 0.000 0.260 185 Q C -0.238 175.787 176.000 0.041 0.000 0.976 185 Q CA -0.271 55.547 55.803 0.024 0.000 0.881 185 Q CB 0.405 29.160 28.738 0.027 0.000 1.235 185 Q HN 0.321 nan 8.270 nan 0.000 0.419 186 E N 2.742 122.976 120.200 0.057 0.000 2.223 186 E HA 0.238 4.582 4.350 -0.010 0.000 0.282 186 E C -1.116 175.623 176.600 0.232 0.000 1.046 186 E CA -0.112 56.354 56.400 0.110 0.000 0.857 186 E CB 1.355 31.077 29.700 0.036 0.000 1.055 186 E HN 0.355 nan 8.360 nan 0.000 0.409 187 V N 1.722 121.769 119.914 0.221 0.000 2.760 187 V HA 0.583 4.697 4.120 -0.010 0.000 0.309 187 V C 0.345 176.414 176.094 -0.041 0.000 1.077 187 V CA -0.970 61.413 62.300 0.140 0.000 0.910 187 V CB 2.378 34.241 31.823 0.066 0.000 1.008 187 V HN 0.717 nan 8.190 nan 0.000 0.424 188 G N 1.882 110.458 108.800 -0.373 0.000 2.417 188 G HA2 0.775 4.729 3.960 -0.010 0.000 0.334 188 G HA3 0.775 4.729 3.960 -0.010 0.000 0.334 188 G C -0.843 173.990 174.900 -0.112 0.000 1.150 188 G CA -0.569 44.334 45.100 -0.329 0.000 0.923 188 G HN 1.143 nan 8.290 nan 0.000 0.485 189 V N -0.776 119.122 119.914 -0.027 0.000 2.876 189 V HA 0.929 5.043 4.120 -0.010 0.000 0.312 189 V C -0.814 175.323 176.094 0.072 0.000 1.085 189 V CA -1.163 61.114 62.300 -0.039 0.000 0.945 189 V CB 0.854 32.585 31.823 -0.154 0.000 1.017 189 V HN 1.252 nan 8.190 nan 0.000 0.428 193 S N -0.070 115.449 115.700 -0.302 0.000 3.031 193 S HA 0.400 4.863 4.470 -0.010 0.000 0.253 193 S C 1.171 175.652 174.600 -0.199 0.000 0.996 193 S CA 0.718 58.690 58.200 -0.379 0.000 1.098 193 S CB 1.053 63.934 63.200 -0.532 0.000 1.042 193 S HN 0.997 nan 8.310 nan 0.000 0.593 194 G N 0.889 109.595 108.800 -0.156 0.000 2.143 194 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.249 194 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.249 194 G C 1.067 175.896 174.900 -0.118 0.000 0.981 194 G CA 0.145 45.146 45.100 -0.165 0.000 0.665 194 G HN 1.293 nan 8.290 nan 0.000 0.528 195 A N -0.092 122.690 122.820 -0.063 0.000 1.902 195 A HA 0.145 4.459 4.320 -0.010 0.000 0.217 195 A C 2.231 179.795 177.584 -0.033 0.000 1.181 195 A CA 1.985 54.012 52.037 -0.017 0.000 0.623 195 A CB -0.191 18.817 19.000 0.014 0.000 0.818 195 A HN 0.588 nan 8.150 nan 0.000 0.443 196 R N -0.816 119.645 120.500 -0.064 0.000 2.531 196 R HA 0.095 4.429 4.340 -0.010 0.000 0.316 196 R C 1.691 177.905 176.300 -0.143 0.000 0.955 196 R CA 0.678 56.734 56.100 -0.073 0.000 1.120 196 R CB 0.211 30.488 30.300 -0.038 0.000 1.361 196 R HN 0.561 nan 8.270 nan 0.000 0.534 197 S N 0.840 116.417 115.700 -0.206 0.000 2.442 197 S HA -0.117 4.347 4.470 -0.010 0.000 0.236 197 S C 2.117 176.521 174.600 -0.327 0.000 1.007 197 S CA 0.955 58.990 58.200 -0.276 0.000 0.965 197 S CB -0.007 63.031 63.200 -0.272 0.000 0.773 197 S HN 0.341 nan 8.310 nan 0.000 0.504 198 A N 1.577 124.188 122.820 -0.349 0.000 1.972 198 A HA 0.048 4.362 4.320 -0.010 0.000 0.219 198 A C 2.322 179.926 177.584 0.034 0.000 1.169 198 A CA 1.500 53.363 52.037 -0.291 0.000 0.635 198 A CB -1.009 17.890 19.000 -0.168 0.000 0.810 198 A HN 0.442 nan 8.150 nan 0.000 0.446 199 V N -0.220 119.692 119.914 -0.004 0.000 2.261 199 V HA -0.275 3.839 4.120 -0.010 0.000 0.246 199 V C 3.059 179.106 176.094 -0.079 0.000 1.047 199 V CA 2.067 64.392 62.300 0.043 0.000 1.015 199 V CB -1.236 30.582 31.823 -0.008 0.000 0.642 199 V HN 0.614 nan 8.190 nan 0.000 0.446 200 A N -0.701 121.895 122.820 -0.374 0.000 1.930 200 A HA -0.218 4.096 4.320 -0.010 0.000 0.217 200 A C 2.107 179.492 177.584 -0.332 0.000 1.175 200 A CA 1.884 53.453 52.037 -0.780 0.000 0.627 200 A CB -0.710 17.488 19.000 -1.337 0.000 0.815 200 A HN 0.541 nan 8.150 nan 0.000 0.443 201 F N -0.314 119.390 119.950 -0.409 0.000 2.069 201 F HA -0.192 4.330 4.527 -0.009 0.000 0.298 201 F C 1.855 177.428 175.800 -0.379 0.000 1.113 201 F CA 1.972 59.711 58.000 -0.435 0.000 1.214 201 F CB -0.342 38.295 39.000 -0.605 0.000 0.978 201 F HN 0.210 nan 8.300 nan 0.000 0.474 202 F N -0.268 119.690 119.950 0.012 0.000 2.206 202 F HA -0.105 4.415 4.527 -0.011 0.000 0.298 202 F C 2.316 178.066 175.800 -0.083 0.000 1.090 202 F CA 1.160 59.115 58.000 -0.075 0.000 1.323 202 F CB -1.129 37.913 39.000 0.069 0.000 1.028 202 F HN -0.190 nan 8.300 nan 0.000 0.492 203 V N 0.131 120.133 119.914 0.147 0.000 2.307 203 V HA -0.279 3.835 4.120 -0.010 0.000 0.245 203 V C 2.415 178.563 176.094 0.089 0.000 1.045 203 V CA 1.576 63.966 62.300 0.149 0.000 1.024 203 V CB -0.689 31.287 31.823 0.255 0.000 0.651 203 V HN 0.276 nan 8.190 nan 0.000 0.449 204 L N -0.649 120.599 121.223 0.040 0.000 2.042 204 L HA -0.207 4.127 4.340 -0.010 0.000 0.210 204 L C 2.782 179.586 176.870 -0.110 0.000 1.076 204 L CA 1.745 56.581 54.840 -0.006 0.000 0.749 204 L CB -0.561 41.475 42.059 -0.037 0.000 0.893 204 L HN 0.233 nan 8.230 nan 0.000 0.432 205 R N -0.217 120.133 120.500 -0.250 0.000 2.096 205 R HA -0.139 4.195 4.340 -0.010 0.000 0.235 205 R C 2.595 178.832 176.300 -0.105 0.000 1.127 205 R CA 1.593 57.528 56.100 -0.275 0.000 0.968 205 R CB -0.374 29.621 30.300 -0.507 0.000 0.861 205 R HN 0.466 nan 8.270 nan 0.000 0.440 206 S N 0.613 116.294 115.700 -0.032 0.000 2.442 206 S HA -0.077 4.386 4.470 -0.010 0.000 0.236 206 S C 1.662 176.266 174.600 0.007 0.000 1.007 206 S CA 0.911 59.121 58.200 0.016 0.000 0.965 206 S CB -0.158 63.075 63.200 0.056 0.000 0.773 206 S HN 0.266 nan 8.310 nan 0.000 0.504 207 L N 0.886 122.108 121.223 -0.002 0.000 2.653 207 L HA 0.378 4.712 4.340 -0.010 0.000 0.231 207 L C 1.762 178.625 176.870 -0.012 0.000 1.153 207 L CA 0.261 55.101 54.840 0.001 0.000 0.933 207 L CB -0.412 41.653 42.059 0.011 0.000 1.175 207 L HN 0.589 nan 8.230 nan 0.000 0.473 208 G N -0.054 108.730 108.800 -0.027 0.000 2.176 208 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.253 208 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.253 208 G C 0.274 175.151 174.900 -0.038 0.000 0.979 208 G CA 0.040 45.123 45.100 -0.028 0.000 0.641 208 G HN 0.116 nan 8.290 nan 0.000 0.530 209 V N 1.237 121.120 119.914 -0.051 0.000 2.583 209 V HA 0.334 4.447 4.120 -0.010 0.000 0.287 209 V C 1.273 177.312 176.094 -0.092 0.000 1.051 209 V CA -0.324 61.947 62.300 -0.049 0.000 1.010 209 V CB 1.323 33.129 31.823 -0.028 0.000 0.988 209 V HN 0.341 nan 8.190 nan 0.000 0.478 210 R N 3.467 123.935 120.500 -0.053 0.000 3.710 210 R HA 0.417 4.751 4.340 -0.010 0.000 0.201 210 R C 0.245 176.515 176.300 -0.050 0.000 1.641 210 R CA -0.092 55.974 56.100 -0.056 0.000 1.390 210 R CB 0.129 30.432 30.300 0.005 0.000 1.341 210 R HN 0.792 nan 8.270 nan 0.000 0.728 211 A N 2.510 125.224 122.820 -0.177 0.000 2.340 211 A HA 0.398 4.712 4.320 -0.010 0.000 0.268 211 A C 0.063 177.672 177.584 0.043 0.000 1.100 211 A CA -0.311 51.653 52.037 -0.122 0.000 0.803 211 A CB 0.567 19.408 19.000 -0.265 0.000 1.043 211 A HN 0.582 nan 8.150 nan 0.000 0.488 212 R N 0.958 121.567 120.500 0.181 0.000 2.628 212 R HA 0.308 4.642 4.340 -0.010 0.000 0.288 212 R C -0.948 175.452 176.300 0.166 0.000 0.980 212 R CA -0.472 55.790 56.100 0.270 0.000 0.891 212 R CB 2.006 32.439 30.300 0.222 0.000 1.188 212 R HN 0.905 nan 8.270 nan 0.000 0.450 213 N N 1.866 120.605 118.700 0.066 0.000 2.439 213 N HA 0.056 4.790 4.740 -0.010 0.000 0.249 213 N C -1.142 174.377 175.510 0.014 0.000 1.003 213 N CA -0.317 52.643 53.050 -0.149 0.000 0.942 213 N CB 0.618 38.668 38.487 -0.729 0.000 1.115 213 N HN 0.460 nan 8.380 nan 0.000 0.505 214 Y N 5.975 126.232 120.300 -0.072 0.000 2.616 214 Y HA 0.162 4.705 4.550 -0.010 0.000 0.350 214 Y C 0.676 176.556 175.900 -0.034 0.000 1.119 214 Y CA -0.464 57.627 58.100 -0.014 0.000 1.467 214 Y CB -0.120 38.346 38.460 0.011 0.000 1.287 214 Y HN 0.626 nan 8.280 nan 0.000 0.504 215 L N 3.726 124.904 121.223 -0.074 0.000 2.083 215 L HA -0.156 4.178 4.340 -0.010 0.000 0.209 215 L C 2.373 179.043 176.870 -0.333 0.000 1.083 215 L CA 1.422 56.144 54.840 -0.197 0.000 0.752 215 L CB -0.705 41.322 42.059 -0.054 0.000 0.899 215 L HN 0.788 nan 8.230 nan 0.000 0.433 216 G N -1.117 107.406 108.800 -0.461 0.000 2.469 216 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.219 216 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.219 216 G C 0.831 175.329 174.900 -0.669 0.000 1.150 216 G CA 0.801 45.623 45.100 -0.463 0.000 0.763 216 G HN 0.420 nan 8.290 nan 0.000 0.561 217 S N -1.881 112.964 115.700 -1.426 0.000 3.307 217 S HA -0.218 4.246 4.470 -0.010 0.000 0.634 217 S C 1.391 175.884 174.600 -0.178 0.000 2.711 217 S CA 0.729 58.532 58.200 -0.662 0.000 2.940 217 S CB -0.780 62.282 63.200 -0.232 0.000 0.331 217 S HN 0.184 nan 8.310 nan 0.000 1.766 218 M N 0.235 119.891 119.600 0.092 0.000 2.149 218 M HA -0.115 4.359 4.480 -0.010 0.000 0.261 218 M C 1.815 178.245 176.300 0.216 0.000 1.064 218 M CA 2.409 57.829 55.300 0.199 0.000 1.102 218 M CB -1.827 30.951 32.600 0.296 0.000 1.369 218 M HN 0.794 nan 8.290 nan 0.000 0.408 219 H N 0.085 119.189 119.070 0.057 0.000 2.319 219 H HA -0.165 4.384 4.556 -0.011 0.000 0.299 219 H C 2.123 177.481 175.328 0.051 0.000 1.092 219 H CA 2.498 58.568 56.048 0.036 0.000 1.302 219 H CB 0.022 29.660 29.762 -0.207 0.000 1.373 219 H HN 0.517 nan 8.280 nan 0.000 0.497 220 E N -0.309 119.953 120.200 0.104 0.000 2.072 220 E HA -0.212 4.131 4.350 -0.010 0.000 0.191 220 E C 2.136 178.812 176.600 0.127 0.000 0.985 220 E CA 0.908 57.367 56.400 0.098 0.000 0.801 220 E CB -0.463 29.296 29.700 0.097 0.000 0.750 220 E HN 0.665 nan 8.360 nan 0.000 0.452 221 W N 1.373 122.694 121.300 0.036 0.000 2.318 221 W HA -0.249 4.404 4.660 -0.011 0.000 0.313 221 W C 1.810 178.318 176.519 -0.018 0.000 1.221 221 W CA 1.366 58.737 57.345 0.044 0.000 1.266 221 W CB -0.375 29.115 29.460 0.049 0.000 1.150 221 W HN 0.172 nan 8.180 nan 0.000 0.496 222 L N 0.305 121.626 121.223 0.165 0.000 2.109 222 L HA -0.238 4.095 4.340 -0.010 0.000 0.207 222 L C 2.803 179.623 176.870 -0.082 0.000 1.086 222 L CA 0.969 55.829 54.840 0.033 0.000 0.760 222 L CB -0.963 41.118 42.059 0.038 0.000 0.910 222 L HN -0.060 nan 8.230 nan 0.000 0.437 223 Q N 0.201 119.928 119.800 -0.123 0.000 2.170 223 Q HA -0.182 4.152 4.340 -0.010 0.000 0.203 223 Q C 1.869 177.808 176.000 -0.101 0.000 0.976 223 Q CA 1.244 56.972 55.803 -0.125 0.000 0.858 223 Q CB -0.100 28.562 28.738 -0.127 0.000 0.907 223 Q HN 0.587 nan 8.270 nan 0.000 0.433 224 E N -0.644 119.480 120.200 -0.127 0.000 2.427 224 E HA 0.034 4.377 4.350 -0.010 0.000 0.196 224 E C 0.674 177.154 176.600 -0.201 0.000 1.028 224 E CA 0.483 56.784 56.400 -0.165 0.000 0.864 224 E CB 0.165 29.734 29.700 -0.218 0.000 0.813 224 E HN 0.474 nan 8.360 nan 0.000 0.514 225 G N 1.837 110.521 108.800 -0.193 0.000 2.160 225 G HA2 -0.288 3.666 3.960 -0.010 0.000 0.244 225 G HA3 -0.288 3.666 3.960 -0.010 0.000 0.244 225 G C 0.197 174.954 174.900 -0.238 0.000 1.022 225 G CA 0.069 45.068 45.100 -0.168 0.000 0.741 225 G HN 0.136 nan 8.290 nan 0.000 0.508 226 L N 0.310 121.264 121.223 -0.448 0.000 2.464 226 L HA 0.383 4.717 4.340 -0.010 0.000 0.264 226 L C -1.409 175.338 176.870 -0.204 0.000 1.199 226 L CA -2.009 52.456 54.840 -0.624 0.000 0.818 226 L CB 0.329 41.366 42.059 -1.704 0.000 1.102 226 L HN -0.057 nan 8.230 nan 0.000 0.473 227 P HA 0.089 nan 4.420 nan 0.000 0.268 227 P C -0.753 176.770 177.300 0.371 0.000 1.204 227 P CA -0.123 63.076 63.100 0.164 0.000 0.768 227 P CB 0.664 32.444 31.700 0.133 0.000 0.842 228 T N -0.601 114.081 114.554 0.213 0.000 2.883 228 T HA 0.585 4.929 4.350 -0.010 0.000 0.296 228 T C -0.869 173.859 174.700 0.047 0.000 1.117 228 T CA -0.874 61.322 62.100 0.161 0.000 1.006 228 T CB 1.779 70.745 68.868 0.163 0.000 1.191 228 T HN 0.127 nan 8.240 nan 0.000 0.508 229 E N 1.641 121.829 120.200 -0.020 0.000 2.256 229 E HA 0.557 4.901 4.350 -0.010 0.000 0.267 229 E C -2.491 174.055 176.600 -0.090 0.000 0.892 229 E CA -2.206 54.159 56.400 -0.058 0.000 0.775 229 E CB 2.280 31.924 29.700 -0.093 0.000 1.207 229 E HN 0.525 nan 8.360 nan 0.000 0.420 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 230 P CB 0.000 31.678 31.700 -0.036 0.000 0.726