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 2jbm_1_L DATA FIRST_RESID 4 DATA SEQUENCE DAEGLALLLP PVTLAALVDS WLREDCPGLN YAALVSGAGP SQAALWAKSP DATA SEQUENCE GVLAGQPFFD AIFTQLNCQV SWFLPEGSKL VPVARVAEVR GPAHCLLLGE DATA SEQUENCE RVALNTLARC SGIASAAAAA VEAARGAGWT GHVAGTRKTT PGFRLVEKYG DATA SEQUENCE LLVGGAASHR YDLGGLVMVK DNHVVAAGGV EKAVRAARQA ADFALKVEVE DATA SEQUENCE CSSLQEAVQA AEAGADLVLL DNFKPEELHP TATVLKAQFP SVAVEASGGI DATA SEQUENCE TLDNLPQFCG PHIDVISMGM LTQAAPALDF SLKLF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.270 176.300 -0.049 0.000 2.045 4 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 4 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 5 A N 3.260 126.044 122.820 -0.060 0.000 1.948 5 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 5 A C 1.618 179.166 177.584 -0.060 0.000 1.177 5 A CA 1.721 53.709 52.037 -0.081 0.000 0.636 5 A CB -0.437 18.511 19.000 -0.086 0.000 0.815 5 A HN 0.738 nan 8.150 nan 0.000 0.449 6 E N -0.948 119.224 120.200 -0.046 0.000 2.204 6 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 6 E C 1.904 178.491 176.600 -0.022 0.000 0.989 6 E CA 0.650 57.027 56.400 -0.039 0.000 0.824 6 E CB -0.268 29.410 29.700 -0.037 0.000 0.756 6 E HN 0.626 nan 8.360 nan 0.000 0.477 7 G N 0.665 109.455 108.800 -0.018 0.000 2.813 7 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.209 7 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.209 7 G C 1.392 176.298 174.900 0.009 0.000 1.150 7 G CA -0.125 44.970 45.100 -0.009 0.000 0.785 7 G HN 0.056 nan 8.290 nan 0.000 0.535 8 L N 0.974 122.212 121.223 0.026 0.000 2.275 8 L HA 0.033 4.373 4.340 -0.000 0.000 0.215 8 L C 3.069 180.062 176.870 0.204 0.000 1.119 8 L CA 1.440 56.331 54.840 0.084 0.000 0.790 8 L CB -1.262 40.797 42.059 0.001 0.000 0.919 8 L HN 0.326 nan 8.230 nan 0.000 0.443 9 A N 0.060 122.970 122.820 0.150 0.000 2.070 9 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 9 A C 2.280 179.829 177.584 -0.058 0.000 1.159 9 A CA 0.956 52.995 52.037 0.003 0.000 0.656 9 A CB -0.503 18.450 19.000 -0.078 0.000 0.800 9 A HN 0.414 nan 8.150 nan 0.000 0.453 10 L N -0.809 120.402 121.223 -0.019 0.000 2.275 10 L HA -0.120 4.220 4.340 -0.000 0.000 0.215 10 L C 2.072 178.921 176.870 -0.035 0.000 1.119 10 L CA 0.569 55.389 54.840 -0.034 0.000 0.790 10 L CB -0.556 41.491 42.059 -0.021 0.000 0.919 10 L HN 0.389 nan 8.230 nan 0.000 0.443 11 L N -0.106 121.112 121.223 -0.009 0.000 2.362 11 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 11 L C 0.665 177.507 176.870 -0.046 0.000 1.134 11 L CA 0.544 55.380 54.840 -0.008 0.000 0.807 11 L CB -0.136 41.957 42.059 0.055 0.000 0.927 11 L HN 0.234 nan 8.230 nan 0.000 0.447 12 L N 0.935 122.098 121.223 -0.100 0.000 2.277 12 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 12 L C -2.208 174.579 176.870 -0.139 0.000 1.028 12 L CA -1.981 52.766 54.840 -0.155 0.000 0.835 12 L CB 0.526 42.381 42.059 -0.340 0.000 1.215 12 L HN -0.211 nan 8.230 nan 0.000 0.425 13 P HA 0.099 nan 4.420 nan 0.000 0.268 13 P C -1.880 175.362 177.300 -0.097 0.000 1.204 13 P CA -1.109 61.940 63.100 -0.085 0.000 0.768 13 P CB 0.292 31.953 31.700 -0.065 0.000 0.842 14 P HA -0.114 nan 4.420 nan 0.000 0.218 14 P C 1.161 178.411 177.300 -0.084 0.000 1.149 14 P CA 1.004 64.049 63.100 -0.092 0.000 0.817 14 P CB 0.091 31.748 31.700 -0.071 0.000 0.785 15 V N 0.344 120.216 119.914 -0.070 0.000 2.453 15 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 15 V C 2.572 178.622 176.094 -0.073 0.000 1.048 15 V CA 2.386 64.647 62.300 -0.065 0.000 1.049 15 V CB -1.883 29.909 31.823 -0.051 0.000 0.672 15 V HN 0.170 nan 8.190 nan 0.000 0.457 16 T N 0.632 115.144 114.554 -0.070 0.000 2.746 16 T HA -0.129 4.220 4.350 -0.000 0.000 0.267 16 T C 1.918 176.562 174.700 -0.093 0.000 1.039 16 T CA 1.440 63.500 62.100 -0.066 0.000 1.142 16 T CB -0.272 68.569 68.868 -0.044 0.000 0.866 16 T HN 0.269 nan 8.240 nan 0.000 0.444 17 L N 0.683 121.842 121.223 -0.106 0.000 2.046 17 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 17 L C 3.124 179.890 176.870 -0.174 0.000 1.077 17 L CA 1.321 56.084 54.840 -0.130 0.000 0.747 17 L CB -0.799 41.163 42.059 -0.161 0.000 0.896 17 L HN 0.274 nan 8.230 nan 0.000 0.432 18 A N 0.084 122.822 122.820 -0.138 0.000 1.908 18 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 18 A C 2.511 179.996 177.584 -0.165 0.000 1.181 18 A CA 1.878 53.836 52.037 -0.131 0.000 0.627 18 A CB -0.663 18.282 19.000 -0.092 0.000 0.818 18 A HN 0.425 nan 8.150 nan 0.000 0.445 19 A N -0.888 121.838 122.820 -0.156 0.000 1.898 19 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 19 A C 2.101 179.531 177.584 -0.258 0.000 1.181 19 A CA 1.652 53.594 52.037 -0.159 0.000 0.620 19 A CB -0.577 18.357 19.000 -0.109 0.000 0.819 19 A HN 0.486 nan 8.150 nan 0.000 0.442 20 L N -0.151 120.858 121.223 -0.357 0.000 1.994 20 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 20 L C 2.539 178.709 176.870 -1.167 0.000 1.071 20 L CA 1.806 56.240 54.840 -0.677 0.000 0.745 20 L CB -0.692 40.988 42.059 -0.631 0.000 0.892 20 L HN 0.180 nan 8.230 nan 0.000 0.431 21 V N -0.130 119.258 119.914 -0.876 0.000 2.332 21 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 21 V C 2.252 178.185 176.094 -0.268 0.000 1.055 21 V CA 2.011 63.977 62.300 -0.557 0.000 1.038 21 V CB -0.703 30.976 31.823 -0.240 0.000 0.651 21 V HN 0.463 nan 8.190 nan 0.000 0.450 22 D N 0.177 120.440 120.400 -0.228 0.000 2.117 22 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 22 D C 2.427 178.677 176.300 -0.084 0.000 0.987 22 D CA 1.781 55.708 54.000 -0.121 0.000 0.829 22 D CB -0.355 40.383 40.800 -0.104 0.000 0.961 22 D HN 0.612 nan 8.370 nan 0.000 0.460 23 S N -0.361 115.255 115.700 -0.140 0.000 2.402 23 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 23 S C 1.939 176.609 174.600 0.117 0.000 1.021 23 S CA 0.512 58.690 58.200 -0.038 0.000 0.974 23 S CB -0.609 62.557 63.200 -0.057 0.000 0.800 23 S HN 0.259 nan 8.310 nan 0.000 0.484 24 W N 1.688 122.987 121.300 -0.002 0.000 2.381 24 W HA 0.276 4.936 4.660 -0.000 0.000 0.301 24 W C 2.223 178.719 176.519 -0.037 0.000 1.205 24 W CA -0.284 57.052 57.345 -0.016 0.000 1.285 24 W CB -1.285 28.171 29.460 -0.007 0.000 1.133 24 W HN 0.330 nan 8.180 nan 0.000 0.521 25 L N -0.123 121.205 121.223 0.174 0.000 2.093 25 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 25 L C 2.755 179.653 176.870 0.045 0.000 1.085 25 L CA 1.324 56.204 54.840 0.066 0.000 0.755 25 L CB -0.783 41.282 42.059 0.009 0.000 0.904 25 L HN -0.092 nan 8.230 nan 0.000 0.435 26 R N 0.422 120.948 120.500 0.044 0.000 2.081 26 R HA -0.227 4.113 4.340 -0.000 0.000 0.235 26 R C 2.225 178.550 176.300 0.042 0.000 1.131 26 R CA 1.791 57.910 56.100 0.031 0.000 0.960 26 R CB -0.134 30.179 30.300 0.022 0.000 0.856 26 R HN 0.380 nan 8.270 nan 0.000 0.436 27 E N 0.071 120.311 120.200 0.068 0.000 2.085 27 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 27 E C 1.205 177.828 176.600 0.037 0.000 0.994 27 E CA 1.880 58.314 56.400 0.058 0.000 0.801 27 E CB -0.103 29.645 29.700 0.079 0.000 0.743 27 E HN 0.264 nan 8.360 nan 0.000 0.453 28 D N -1.079 119.344 120.400 0.038 0.000 2.289 28 D HA -0.033 4.607 4.640 -0.000 0.000 0.207 28 D C -0.573 175.742 176.300 0.025 0.000 0.966 28 D CA 0.320 54.333 54.000 0.022 0.000 0.868 28 D CB 0.344 41.151 40.800 0.012 0.000 0.943 28 D HN 0.074 nan 8.370 nan 0.000 0.514 29 C N 1.326 120.640 119.300 0.024 0.000 3.452 29 C HA 0.369 4.829 4.460 -0.000 0.000 0.251 29 C C -1.773 173.224 174.990 0.010 0.000 1.160 29 C CA -1.130 57.899 59.018 0.018 0.000 1.328 29 C CB 0.472 28.216 27.740 0.006 0.000 1.819 29 C HN 0.131 nan 8.230 nan 0.000 0.543 30 P HA 0.162 nan 4.420 nan 0.000 0.229 30 P C 0.862 178.162 177.300 0.001 0.000 1.160 30 P CA 1.311 64.419 63.100 0.013 0.000 0.777 30 P CB 0.590 32.303 31.700 0.023 0.000 0.814 31 G N -0.295 108.499 108.800 -0.010 0.000 3.359 31 G HA2 0.450 4.410 3.960 -0.000 0.000 0.187 31 G HA3 0.450 4.410 3.960 -0.000 0.000 0.187 31 G C -0.848 173.985 174.900 -0.111 0.000 1.294 31 G CA -0.490 44.587 45.100 -0.039 0.000 0.769 31 G HN 0.039 nan 8.290 nan 0.000 0.733 32 L N 1.508 122.593 121.223 -0.230 0.000 2.380 32 L HA 0.307 4.647 4.340 -0.000 0.000 0.273 32 L C -0.140 176.424 176.870 -0.511 0.000 1.138 32 L CA -0.557 54.011 54.840 -0.452 0.000 0.832 32 L CB 1.051 42.647 42.059 -0.772 0.000 1.124 32 L HN 0.373 nan 8.230 nan 0.000 0.454 33 N N 1.675 120.184 118.700 -0.318 0.000 3.083 33 N HA 0.100 4.840 4.740 -0.000 0.000 0.260 33 N C 0.607 176.044 175.510 -0.121 0.000 1.163 33 N CA -0.119 52.841 53.050 -0.150 0.000 1.060 33 N CB 0.056 38.524 38.487 -0.032 0.000 1.345 33 N HN 0.374 nan 8.380 nan 0.000 0.515 34 Y N 1.144 121.458 120.300 0.023 0.000 2.139 34 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 34 Y C 2.273 178.185 175.900 0.021 0.000 1.179 34 Y CA 1.623 59.733 58.100 0.017 0.000 1.161 34 Y CB -0.396 38.072 38.460 0.014 0.000 0.970 34 Y HN 0.556 nan 8.280 nan 0.000 0.511 35 A N 0.217 123.146 122.820 0.181 0.000 2.125 35 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 35 A C 2.388 180.029 177.584 0.094 0.000 1.156 35 A CA 1.288 53.398 52.037 0.121 0.000 0.671 35 A CB -1.074 17.990 19.000 0.107 0.000 0.794 35 A HN 0.448 nan 8.150 nan 0.000 0.459 36 A N -0.021 122.850 122.820 0.084 0.000 1.978 36 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 36 A C 2.008 179.603 177.584 0.019 0.000 1.170 36 A CA 1.424 53.508 52.037 0.080 0.000 0.636 36 A CB -0.509 18.530 19.000 0.065 0.000 0.810 36 A HN 0.509 nan 8.150 nan 0.000 0.448 37 L N -0.606 120.630 121.223 0.022 0.000 2.291 37 L HA -0.102 4.238 4.340 -0.000 0.000 0.214 37 L C 2.257 179.139 176.870 0.021 0.000 1.120 37 L CA 0.526 55.371 54.840 0.008 0.000 0.799 37 L CB -0.398 41.678 42.059 0.028 0.000 0.925 37 L HN 0.253 nan 8.230 nan 0.000 0.446 38 V N -0.643 119.295 119.914 0.041 0.000 2.407 38 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 38 V C 2.542 178.658 176.094 0.037 0.000 1.041 38 V CA 1.883 64.207 62.300 0.040 0.000 1.040 38 V CB -0.162 31.691 31.823 0.050 0.000 0.671 38 V HN 0.576 nan 8.190 nan 0.000 0.455 39 S N -0.561 115.168 115.700 0.048 0.000 2.439 39 S HA 0.336 4.806 4.470 -0.000 0.000 0.224 39 S C 1.347 175.970 174.600 0.039 0.000 1.029 39 S CA 0.629 58.860 58.200 0.052 0.000 0.946 39 S CB 0.102 63.350 63.200 0.080 0.000 0.797 39 S HN 1.201 nan 8.310 nan 0.000 0.504 40 G N 1.167 109.976 108.800 0.015 0.000 2.750 40 G HA2 0.115 4.075 3.960 -0.000 0.000 0.228 40 G HA3 0.115 4.075 3.960 -0.000 0.000 0.228 40 G C 0.371 175.275 174.900 0.008 0.000 1.367 40 G CA -0.178 44.903 45.100 -0.031 0.000 0.871 40 G HN 1.410 nan 8.290 nan 0.000 0.560 41 A N -0.005 122.807 122.820 -0.015 0.000 2.503 41 A HA 0.712 5.032 4.320 -0.000 0.000 0.263 41 A C 1.463 179.102 177.584 0.091 0.000 1.258 41 A CA 1.369 53.468 52.037 0.103 0.000 0.936 41 A CB -0.255 18.733 19.000 -0.020 0.000 1.070 41 A HN 2.366 nan 8.150 nan 0.000 0.522 42 G N 1.207 110.034 108.800 0.046 0.000 2.353 42 G HA2 0.398 4.358 3.960 -0.000 0.000 0.239 42 G HA3 0.398 4.358 3.960 -0.000 0.000 0.239 42 G C -2.739 172.168 174.900 0.012 0.000 1.295 42 G CA -0.619 44.492 45.100 0.020 0.000 0.884 42 G HN 0.162 nan 8.290 nan 0.000 0.537 43 P HA 0.153 nan 4.420 nan 0.000 0.264 43 P C -0.240 177.022 177.300 -0.063 0.000 1.193 43 P CA 0.344 63.426 63.100 -0.030 0.000 0.763 43 P CB 0.988 32.669 31.700 -0.031 0.000 0.810 44 S N 2.199 117.842 115.700 -0.094 0.000 2.661 44 S HA 0.632 5.102 4.470 -0.000 0.000 0.285 44 S C -0.991 173.469 174.600 -0.233 0.000 1.138 44 S CA -0.745 57.364 58.200 -0.152 0.000 0.855 44 S CB 1.658 64.791 63.200 -0.111 0.000 1.136 44 S HN 0.308 nan 8.310 nan 0.000 0.484 45 Q N 0.125 119.692 119.800 -0.387 0.000 2.389 45 Q HA 0.819 5.159 4.340 -0.000 0.000 0.277 45 Q C -1.293 174.401 176.000 -0.510 0.000 1.082 45 Q CA -0.596 54.897 55.803 -0.518 0.000 0.810 45 Q CB 2.229 30.442 28.738 -0.874 0.000 1.374 45 Q HN 0.819 nan 8.270 nan 0.000 0.422 46 A N 0.820 123.529 122.820 -0.184 0.000 2.449 46 A HA 0.910 5.230 4.320 -0.000 0.000 0.302 46 A C -1.318 176.414 177.584 0.246 0.000 1.048 46 A CA -0.596 51.496 52.037 0.092 0.000 0.708 46 A CB 1.446 20.453 19.000 0.013 0.000 1.274 46 A HN 0.721 nan 8.150 nan 0.000 0.410 47 A N 1.211 124.244 122.820 0.354 0.000 2.290 47 A HA 0.631 4.950 4.320 -0.000 0.000 0.310 47 A C -0.583 176.918 177.584 -0.138 0.000 1.202 47 A CA -0.413 51.624 52.037 -0.000 0.000 0.837 47 A CB 0.465 19.328 19.000 -0.227 0.000 1.139 47 A HN 1.562 nan 8.150 nan 0.000 0.509 48 L N 2.641 123.693 121.223 -0.285 0.000 2.265 48 L HA 0.646 4.986 4.340 -0.000 0.000 0.288 48 L C -1.307 175.435 176.870 -0.213 0.000 1.058 48 L CA -0.150 54.603 54.840 -0.145 0.000 0.809 48 L CB 0.133 42.045 42.059 -0.245 0.000 1.179 48 L HN 0.666 nan 8.230 nan 0.000 0.429 49 W N 4.633 126.053 121.300 0.200 0.000 2.529 49 W HA 0.732 5.392 4.660 -0.000 0.000 0.321 49 W C -0.213 176.472 176.519 0.276 0.000 1.047 49 W CA -0.822 56.639 57.345 0.193 0.000 1.216 49 W CB 1.771 31.307 29.460 0.126 0.000 1.357 49 W HN 0.709 nan 8.180 nan 0.000 0.489 50 A N 3.208 126.291 122.820 0.438 0.000 2.276 50 A HA 0.441 4.761 4.320 -0.000 0.000 0.300 50 A C 0.388 178.010 177.584 0.063 0.000 1.235 50 A CA -0.556 51.572 52.037 0.152 0.000 0.867 50 A CB 0.574 19.672 19.000 0.163 0.000 1.137 50 A HN 0.846 nan 8.150 nan 0.000 0.527 51 K N 1.034 121.384 120.400 -0.084 0.000 2.358 51 K HA 0.207 4.527 4.320 -0.000 0.000 0.200 51 K C -0.147 176.398 176.600 -0.092 0.000 1.030 51 K CA 0.304 56.563 56.287 -0.046 0.000 1.097 51 K CB 0.687 33.174 32.500 -0.022 0.000 0.862 51 K HN 0.550 nan 8.250 nan 0.000 0.534 52 S N 1.741 117.340 115.700 -0.169 0.000 2.536 52 S HA 0.441 4.911 4.470 -0.000 0.000 0.298 52 S C -2.657 171.886 174.600 -0.095 0.000 1.083 52 S CA -1.401 56.719 58.200 -0.132 0.000 0.995 52 S CB 1.905 65.000 63.200 -0.175 0.000 1.058 52 S HN -0.023 nan 8.310 nan 0.000 0.488 53 P HA 0.609 nan 4.420 nan 0.000 0.276 53 P C 0.315 177.605 177.300 -0.017 0.000 1.244 53 P CA 0.089 63.177 63.100 -0.020 0.000 0.801 53 P CB 0.858 32.554 31.700 -0.007 0.000 1.006 54 G N -0.686 108.118 108.800 0.007 0.000 2.347 54 G HA2 0.185 4.145 3.960 -0.000 0.000 0.224 54 G HA3 0.185 4.145 3.960 -0.000 0.000 0.224 54 G C -1.849 173.075 174.900 0.040 0.000 1.318 54 G CA -0.457 44.655 45.100 0.021 0.000 1.016 54 G HN 0.467 nan 8.290 nan 0.000 0.469 55 V N 0.849 120.797 119.914 0.056 0.000 2.487 55 V HA 0.610 4.730 4.120 -0.000 0.000 0.298 55 V C -0.153 176.004 176.094 0.105 0.000 1.028 55 V CA -0.651 61.685 62.300 0.060 0.000 0.860 55 V CB 1.482 33.324 31.823 0.032 0.000 0.991 55 V HN 0.914 nan 8.190 nan 0.000 0.427 56 L N 5.115 126.403 121.223 0.108 0.000 2.418 56 L HA 0.694 5.034 4.340 -0.000 0.000 0.274 56 L C 0.240 177.141 176.870 0.052 0.000 1.135 56 L CA 0.621 55.541 54.840 0.133 0.000 0.870 56 L CB 0.359 42.474 42.059 0.093 0.000 1.154 56 L HN 0.865 nan 8.230 nan 0.000 0.462 57 A N 3.392 126.264 122.820 0.086 0.000 2.488 57 A HA 0.709 5.029 4.320 -0.000 0.000 0.298 57 A C 0.320 178.015 177.584 0.186 0.000 1.044 57 A CA 0.101 52.197 52.037 0.097 0.000 0.693 57 A CB 1.416 20.463 19.000 0.078 0.000 1.272 57 A HN 1.552 nan 8.150 nan 0.000 0.402 58 G N 0.589 109.582 108.800 0.321 0.000 2.183 58 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.168 58 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.168 58 G C 0.688 175.730 174.900 0.236 0.000 1.008 58 G CA 0.497 45.848 45.100 0.418 0.000 0.677 58 G HN 0.739 nan 8.290 nan 0.000 0.498 59 Q N 0.123 119.864 119.800 -0.099 0.000 2.096 59 Q HA -0.154 4.186 4.340 -0.000 0.000 0.208 59 Q C -0.342 175.649 176.000 -0.014 0.000 0.993 59 Q CA 2.254 57.846 55.803 -0.353 0.000 0.862 59 Q CB -0.547 27.566 28.738 -1.042 0.000 0.915 59 Q HN 0.518 nan 8.270 nan 0.000 0.416 60 P HA -0.150 nan 4.420 nan 0.000 0.218 60 P C 0.648 177.811 177.300 -0.228 0.000 1.149 60 P CA 1.263 64.187 63.100 -0.294 0.000 0.817 60 P CB -0.123 31.182 31.700 -0.658 0.000 0.785 61 F N -2.201 117.774 119.950 0.042 0.000 2.128 61 F HA -0.021 4.506 4.527 -0.000 0.000 0.295 61 F C 2.315 178.271 175.800 0.260 0.000 1.100 61 F CA 0.773 58.866 58.000 0.155 0.000 1.260 61 F CB -1.226 37.910 39.000 0.227 0.000 1.009 61 F HN -0.186 nan 8.300 nan 0.000 0.476 62 F N 1.595 121.765 119.950 0.367 0.000 2.095 62 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 62 F C 2.126 178.152 175.800 0.376 0.000 1.104 62 F CA 1.825 60.047 58.000 0.369 0.000 1.232 62 F CB -0.395 38.902 39.000 0.495 0.000 0.987 62 F HN -0.115 nan 8.300 nan 0.000 0.475 63 D N 0.409 121.193 120.400 0.640 0.000 2.104 63 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 63 D C 2.340 178.772 176.300 0.219 0.000 0.994 63 D CA 1.560 55.823 54.000 0.439 0.000 0.830 63 D CB -0.768 40.241 40.800 0.349 0.000 0.959 63 D HN 0.390 nan 8.370 nan 0.000 0.452 64 A N 0.404 123.305 122.820 0.135 0.000 1.933 64 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 64 A C 2.372 179.962 177.584 0.010 0.000 1.175 64 A CA 0.894 52.957 52.037 0.043 0.000 0.628 64 A CB -0.701 18.294 19.000 -0.007 0.000 0.814 64 A HN 0.197 nan 8.150 nan 0.000 0.444 65 I N -1.784 118.779 120.570 -0.010 0.000 2.127 65 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 65 I C 2.266 178.222 176.117 -0.268 0.000 1.075 65 I CA 1.669 62.862 61.300 -0.178 0.000 1.334 65 I CB -0.380 37.422 38.000 -0.330 0.000 1.040 65 I HN 0.353 nan 8.210 nan 0.000 0.405 66 F N 0.232 120.125 119.950 -0.095 0.000 2.259 66 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 66 F C 2.633 178.396 175.800 -0.061 0.000 1.088 66 F CA 1.199 59.135 58.000 -0.107 0.000 1.358 66 F CB -0.623 38.290 39.000 -0.146 0.000 1.040 66 F HN -0.012 nan 8.300 nan 0.000 0.505 67 T N -0.748 113.880 114.554 0.123 0.000 2.746 67 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 67 T C 1.920 176.632 174.700 0.020 0.000 1.039 67 T CA 1.103 63.240 62.100 0.063 0.000 1.142 67 T CB -0.211 68.685 68.868 0.047 0.000 0.866 67 T HN 0.145 nan 8.240 nan 0.000 0.444 68 Q N 0.539 120.333 119.800 -0.010 0.000 2.291 68 Q HA 0.098 4.438 4.340 -0.000 0.000 0.206 68 Q C 1.752 177.734 176.000 -0.030 0.000 0.976 68 Q CA 0.840 56.624 55.803 -0.032 0.000 0.875 68 Q CB -0.293 28.411 28.738 -0.057 0.000 0.927 68 Q HN 0.508 nan 8.270 nan 0.000 0.450 69 L N 0.687 121.897 121.223 -0.021 0.000 2.741 69 L HA 0.147 4.487 4.340 -0.000 0.000 0.237 69 L C -0.240 176.628 176.870 -0.004 0.000 1.178 69 L CA -0.285 54.541 54.840 -0.023 0.000 0.973 69 L CB -0.045 41.995 42.059 -0.031 0.000 1.255 69 L HN 0.114 nan 8.230 nan 0.000 0.498 70 N N -0.352 118.354 118.700 0.010 0.000 2.740 70 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 70 N C -0.441 175.074 175.510 0.009 0.000 1.062 70 N CA 0.655 53.709 53.050 0.007 0.000 0.704 70 N CB -1.794 36.690 38.487 -0.005 0.000 0.968 70 N HN 0.312 nan 8.380 nan 0.000 0.547 71 C N 0.219 119.546 119.300 0.045 0.000 2.562 71 C HA 0.568 5.028 4.460 -0.000 0.000 0.332 71 C C 0.499 175.491 174.990 0.003 0.000 1.201 71 C CA -0.724 58.299 59.018 0.008 0.000 1.803 71 C CB 2.058 29.811 27.740 0.023 0.000 2.328 71 C HN 0.276 nan 8.230 nan 0.000 0.500 72 Q N 0.629 120.387 119.800 -0.069 0.000 2.342 72 Q HA 0.751 5.091 4.340 -0.000 0.000 0.267 72 Q C -1.113 174.802 176.000 -0.141 0.000 1.038 72 Q CA -0.396 55.372 55.803 -0.059 0.000 0.832 72 Q CB 1.759 30.468 28.738 -0.048 0.000 1.323 72 Q HN 0.532 nan 8.270 nan 0.000 0.448 73 V N 1.240 121.084 119.914 -0.116 0.000 2.495 73 V HA 0.610 4.730 4.120 -0.000 0.000 0.298 73 V C -0.683 175.218 176.094 -0.322 0.000 1.031 73 V CA -0.742 61.389 62.300 -0.282 0.000 0.871 73 V CB 2.009 33.702 31.823 -0.215 0.000 0.988 73 V HN 0.753 nan 8.190 nan 0.000 0.432 74 S N 3.686 119.099 115.700 -0.479 0.000 2.474 74 S HA 0.517 4.987 4.470 -0.000 0.000 0.321 74 S C -1.016 173.108 174.600 -0.792 0.000 1.080 74 S CA -0.549 57.413 58.200 -0.397 0.000 1.106 74 S CB 0.625 63.708 63.200 -0.195 0.000 0.984 74 S HN 0.632 nan 8.310 nan 0.000 0.464 75 W N 2.606 123.690 121.300 -0.360 0.000 2.365 75 W HA 0.436 5.096 4.660 -0.000 0.000 0.316 75 W C 0.173 176.524 176.519 -0.279 0.000 1.164 75 W CA -0.803 56.294 57.345 -0.413 0.000 1.204 75 W CB 0.312 29.648 29.460 -0.208 0.000 1.213 75 W HN 0.652 nan 8.180 nan 0.000 0.539 76 F N 1.649 121.690 119.950 0.152 0.000 2.721 76 F HA 0.354 4.880 4.527 -0.000 0.000 0.301 76 F C 0.316 176.170 175.800 0.090 0.000 1.096 76 F CA -0.403 57.639 58.000 0.071 0.000 1.308 76 F CB -0.474 38.518 39.000 -0.013 0.000 1.086 76 F HN -0.056 nan 8.300 nan 0.000 0.587 77 L N 1.829 123.210 121.223 0.264 0.000 2.408 77 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 77 L C -2.421 174.500 176.870 0.084 0.000 0.986 77 L CA -2.139 52.798 54.840 0.163 0.000 0.820 77 L CB 2.529 44.679 42.059 0.151 0.000 1.303 77 L HN -0.303 nan 8.230 nan 0.000 0.411 78 P HA 0.039 nan 4.420 nan 0.000 0.272 78 P C -0.657 176.580 177.300 -0.105 0.000 1.230 78 P CA -0.393 62.681 63.100 -0.043 0.000 0.788 78 P CB 0.700 32.389 31.700 -0.018 0.000 0.949 79 E N 0.713 120.807 120.200 -0.177 0.000 2.502 79 E HA 0.234 4.584 4.350 -0.000 0.000 0.261 79 E C 1.295 177.840 176.600 -0.091 0.000 0.974 79 E CA 1.637 57.935 56.400 -0.170 0.000 0.936 79 E CB -0.806 28.803 29.700 -0.152 0.000 0.926 79 E HN 0.771 nan 8.360 nan 0.000 0.459 80 G N 2.993 111.751 108.800 -0.071 0.000 2.157 80 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 80 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 80 G C 0.190 175.080 174.900 -0.016 0.000 0.979 80 G CA 0.234 45.306 45.100 -0.047 0.000 0.650 80 G HN 0.581 nan 8.290 nan 0.000 0.529 81 S N 1.222 116.920 115.700 -0.003 0.000 2.572 81 S HA 0.443 4.913 4.470 -0.000 0.000 0.279 81 S C 0.641 175.265 174.600 0.039 0.000 1.341 81 S CA -0.329 57.884 58.200 0.023 0.000 1.043 81 S CB 0.986 64.211 63.200 0.041 0.000 0.887 81 S HN 0.334 nan 8.310 nan 0.000 0.516 82 K N 2.315 122.737 120.400 0.037 0.000 2.412 82 K HA 0.206 4.526 4.320 -0.000 0.000 0.281 82 K C -0.493 176.141 176.600 0.057 0.000 1.027 82 K CA 0.181 56.493 56.287 0.041 0.000 0.989 82 K CB 0.034 32.553 32.500 0.032 0.000 0.935 82 K HN 0.494 nan 8.250 nan 0.000 0.475 83 L N 3.156 124.415 121.223 0.060 0.000 2.265 83 L HA 0.275 4.615 4.340 -0.000 0.000 0.289 83 L C -0.271 176.627 176.870 0.047 0.000 1.033 83 L CA -0.987 53.895 54.840 0.070 0.000 0.814 83 L CB 1.209 43.312 42.059 0.072 0.000 1.203 83 L HN 0.133 nan 8.230 nan 0.000 0.423 84 V N 5.040 124.989 119.914 0.057 0.000 2.313 84 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 84 V C -1.840 174.290 176.094 0.060 0.000 1.017 84 V CA -1.550 60.778 62.300 0.046 0.000 0.823 84 V CB 1.063 32.911 31.823 0.043 0.000 1.010 84 V HN 0.598 nan 8.190 nan 0.000 0.443 85 P HA 0.226 nan 4.420 nan 0.000 0.274 85 P C -0.540 176.794 177.300 0.057 0.000 1.231 85 P CA -0.121 63.013 63.100 0.056 0.000 0.790 85 P CB 1.331 33.040 31.700 0.015 0.000 0.951 86 V N 1.803 121.763 119.914 0.076 0.000 2.406 86 V HA 0.494 4.614 4.120 -0.000 0.000 0.272 86 V C 0.680 176.942 176.094 0.280 0.000 1.043 86 V CA -0.373 62.013 62.300 0.143 0.000 0.915 86 V CB 0.411 32.266 31.823 0.054 0.000 0.988 86 V HN 0.777 nan 8.190 nan 0.000 0.466 87 A N 5.214 128.230 122.820 0.326 0.000 2.337 87 A HA 0.710 5.030 4.320 -0.000 0.000 0.329 87 A C 0.009 177.749 177.584 0.260 0.000 1.146 87 A CA -0.878 51.328 52.037 0.282 0.000 0.800 87 A CB 0.917 20.026 19.000 0.182 0.000 1.220 87 A HN 0.786 nan 8.150 nan 0.000 0.472 88 R N 2.601 123.118 120.500 0.029 0.000 2.248 88 R HA 0.366 4.706 4.340 -0.000 0.000 0.337 88 R C -0.121 176.191 176.300 0.020 0.000 1.085 88 R CA -0.180 55.730 56.100 -0.317 0.000 0.934 88 R CB 0.396 30.456 30.300 -0.399 0.000 1.034 88 R HN 0.537 nan 8.270 nan 0.000 0.465 89 V N 3.299 123.183 119.914 -0.049 0.000 2.685 89 V HA 0.233 4.353 4.120 -0.000 0.000 0.244 89 V C 0.661 176.615 176.094 -0.234 0.000 1.054 89 V CA 1.365 63.686 62.300 0.035 0.000 1.076 89 V CB 0.158 32.059 31.823 0.131 0.000 0.725 89 V HN 0.856 nan 8.190 nan 0.000 0.467 90 A N -0.696 121.771 122.820 -0.588 0.000 2.586 90 A HA 0.726 5.046 4.320 -0.000 0.000 0.290 90 A C -1.382 175.684 177.584 -0.862 0.000 1.086 90 A CA -0.608 50.736 52.037 -1.154 0.000 0.665 90 A CB 1.412 19.512 19.000 -1.502 0.000 1.279 90 A HN 0.199 nan 8.150 nan 0.000 0.423 91 E N -0.105 119.584 120.200 -0.851 0.000 2.248 91 E HA 0.570 4.920 4.350 -0.000 0.000 0.267 91 E C -1.473 174.902 176.600 -0.375 0.000 0.877 91 E CA -0.747 55.453 56.400 -0.333 0.000 0.759 91 E CB 2.452 32.164 29.700 0.020 0.000 1.182 91 E HN 0.425 nan 8.360 nan 0.000 0.418 92 V N 3.152 122.883 119.914 -0.305 0.000 2.459 92 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 92 V C -0.146 175.766 176.094 -0.304 0.000 1.029 92 V CA -0.755 61.302 62.300 -0.405 0.000 0.874 92 V CB 1.543 32.947 31.823 -0.698 0.000 0.985 92 V HN 0.584 nan 8.190 nan 0.000 0.438 93 R N 2.152 122.496 120.500 -0.261 0.000 2.670 93 R HA 0.849 5.189 4.340 -0.000 0.000 0.289 93 R C 0.014 176.218 176.300 -0.160 0.000 0.965 93 R CA -0.384 55.602 56.100 -0.190 0.000 0.899 93 R CB 2.348 32.568 30.300 -0.132 0.000 1.173 93 R HN 1.056 nan 8.270 nan 0.000 0.456 94 G N 2.256 110.978 108.800 -0.130 0.000 2.315 94 G HA2 0.169 4.129 3.960 -0.000 0.000 0.294 94 G HA3 0.169 4.129 3.960 -0.000 0.000 0.294 94 G C -3.178 171.682 174.900 -0.067 0.000 1.300 94 G CA -1.005 44.042 45.100 -0.088 0.000 0.843 94 G HN 0.258 nan 8.290 nan 0.000 0.527 95 P HA 0.353 nan 4.420 nan 0.000 0.268 95 P C 1.040 178.348 177.300 0.013 0.000 1.205 95 P CA 0.708 63.822 63.100 0.023 0.000 0.771 95 P CB 1.188 32.945 31.700 0.095 0.000 0.858 96 A N 4.136 126.997 122.820 0.069 0.000 1.927 96 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 96 A C 1.964 179.599 177.584 0.085 0.000 1.185 96 A CA 2.146 54.218 52.037 0.057 0.000 0.639 96 A CB -1.761 17.276 19.000 0.061 0.000 0.820 96 A HN 0.791 nan 8.150 nan 0.000 0.451 97 H N -1.221 117.858 119.070 0.014 0.000 2.423 97 H HA -0.086 4.470 4.556 -0.000 0.000 0.297 97 H C 2.123 177.473 175.328 0.036 0.000 1.075 97 H CA 1.601 57.662 56.048 0.023 0.000 1.342 97 H CB -1.262 28.508 29.762 0.013 0.000 1.395 97 H HN 0.442 nan 8.280 nan 0.000 0.530 98 C N 1.212 120.183 119.300 -0.549 0.000 2.466 98 C HA 0.030 4.490 4.460 -0.000 0.000 0.278 98 C C 3.279 178.255 174.990 -0.024 0.000 1.288 98 C CA 0.337 59.153 59.018 -0.336 0.000 1.722 98 C CB -1.024 26.516 27.740 -0.334 0.000 2.017 98 C HN 0.444 nan 8.230 nan 0.000 0.488 99 L N 0.488 121.716 121.223 0.008 0.000 2.012 99 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 99 L C 2.486 179.466 176.870 0.183 0.000 1.073 99 L CA 1.554 56.463 54.840 0.116 0.000 0.748 99 L CB -0.602 41.442 42.059 -0.025 0.000 0.891 99 L HN 0.394 nan 8.230 nan 0.000 0.431 100 L N -0.986 120.293 121.223 0.093 0.000 2.240 100 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 100 L C 2.440 179.353 176.870 0.072 0.000 1.106 100 L CA 0.204 55.100 54.840 0.094 0.000 0.793 100 L CB -0.305 41.804 42.059 0.083 0.000 0.927 100 L HN 0.263 nan 8.230 nan 0.000 0.446 101 L N 0.389 121.638 121.223 0.042 0.000 2.093 101 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 101 L C 2.207 179.049 176.870 -0.047 0.000 1.085 101 L CA 1.952 56.794 54.840 0.004 0.000 0.755 101 L CB -0.863 41.183 42.059 -0.021 0.000 0.904 101 L HN 0.082 nan 8.230 nan 0.000 0.435 102 G N -1.505 107.250 108.800 -0.075 0.000 2.551 102 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 102 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 102 G C 1.357 176.085 174.900 -0.286 0.000 1.137 102 G CA 0.480 45.358 45.100 -0.371 0.000 0.798 102 G HN 0.517 nan 8.290 nan 0.000 0.536 103 E N 0.558 120.783 120.200 0.041 0.000 2.048 103 E HA -0.314 4.036 4.350 -0.000 0.000 0.202 103 E C 2.443 179.076 176.600 0.055 0.000 1.021 103 E CA 1.605 58.092 56.400 0.145 0.000 0.825 103 E CB -0.097 29.699 29.700 0.160 0.000 0.756 103 E HN 0.285 nan 8.360 nan 0.000 0.454 104 R N 0.123 120.635 120.500 0.021 0.000 2.066 104 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 104 R C 2.340 178.621 176.300 -0.032 0.000 1.131 104 R CA 1.521 57.630 56.100 0.015 0.000 0.955 104 R CB -0.687 29.619 30.300 0.010 0.000 0.851 104 R HN 0.168 nan 8.270 nan 0.000 0.432 105 V N 0.874 120.741 119.914 -0.079 0.000 2.343 105 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 105 V C 2.343 178.364 176.094 -0.122 0.000 1.051 105 V CA 2.005 64.237 62.300 -0.112 0.000 1.036 105 V CB -0.941 30.843 31.823 -0.066 0.000 0.654 105 V HN 0.550 nan 8.190 nan 0.000 0.451 106 A N -0.315 122.390 122.820 -0.191 0.000 1.877 106 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 106 A C 2.210 179.853 177.584 0.097 0.000 1.186 106 A CA 1.805 53.717 52.037 -0.208 0.000 0.620 106 A CB -0.531 18.041 19.000 -0.713 0.000 0.822 106 A HN 0.500 nan 8.150 nan 0.000 0.443 107 L N -0.301 121.004 121.223 0.137 0.000 2.056 107 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 107 L C 2.306 179.274 176.870 0.162 0.000 1.078 107 L CA 1.183 56.157 54.840 0.224 0.000 0.749 107 L CB -0.702 41.498 42.059 0.236 0.000 0.901 107 L HN 0.352 nan 8.230 nan 0.000 0.433 108 N N -0.443 118.290 118.700 0.055 0.000 2.104 108 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 108 N C 1.838 177.337 175.510 -0.017 0.000 1.024 108 N CA 1.900 54.939 53.050 -0.018 0.000 0.853 108 N CB -0.619 37.784 38.487 -0.140 0.000 1.008 108 N HN 0.286 nan 8.380 nan 0.000 0.424 109 T N 1.558 116.096 114.554 -0.026 0.000 2.701 109 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 109 T C 2.019 176.813 174.700 0.158 0.000 1.040 109 T CA 0.562 62.687 62.100 0.042 0.000 1.147 109 T CB -0.456 68.398 68.868 -0.023 0.000 0.865 109 T HN 0.056 nan 8.240 nan 0.000 0.426 110 L N 1.233 122.571 121.223 0.192 0.000 2.083 110 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 110 L C 2.612 179.609 176.870 0.212 0.000 1.083 110 L CA 1.728 56.645 54.840 0.129 0.000 0.752 110 L CB -0.852 41.156 42.059 -0.085 0.000 0.899 110 L HN 0.252 nan 8.230 nan 0.000 0.433 111 A N -0.715 122.293 122.820 0.313 0.000 1.902 111 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 111 A C 2.425 180.178 177.584 0.282 0.000 1.181 111 A CA 1.797 54.108 52.037 0.456 0.000 0.623 111 A CB -0.450 18.763 19.000 0.355 0.000 0.818 111 A HN 0.467 nan 8.150 nan 0.000 0.443 112 R N -1.640 118.986 120.500 0.210 0.000 2.075 112 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 112 R C 2.339 178.755 176.300 0.194 0.000 1.114 112 R CA 1.171 57.385 56.100 0.190 0.000 0.972 112 R CB -0.789 29.642 30.300 0.218 0.000 0.869 112 R HN 0.617 nan 8.270 nan 0.000 0.437 113 C N 0.318 119.731 119.300 0.189 0.000 2.432 113 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 113 C C 2.670 177.758 174.990 0.163 0.000 1.249 113 C CA 1.408 60.516 59.018 0.150 0.000 1.725 113 C CB -0.728 27.113 27.740 0.169 0.000 2.028 113 C HN 0.467 nan 8.230 nan 0.000 0.477 114 S N 0.240 116.069 115.700 0.216 0.000 2.383 114 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 114 S C 1.983 176.679 174.600 0.160 0.000 1.026 114 S CA 1.335 59.670 58.200 0.225 0.000 0.981 114 S CB -0.725 62.723 63.200 0.412 0.000 0.818 114 S HN 0.829 nan 8.310 nan 0.000 0.472 115 G N 1.741 110.635 108.800 0.157 0.000 2.440 115 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 115 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 115 G C 1.335 176.280 174.900 0.075 0.000 1.154 115 G CA 0.753 45.912 45.100 0.099 0.000 0.767 115 G HN 0.486 nan 8.290 nan 0.000 0.552 116 I N 1.237 121.856 120.570 0.082 0.000 2.202 116 I HA -0.106 4.064 4.170 -0.000 0.000 0.242 116 I C 3.298 179.441 176.117 0.043 0.000 1.091 116 I CA 0.887 62.223 61.300 0.060 0.000 1.368 116 I CB -0.228 37.810 38.000 0.064 0.000 1.058 116 I HN 0.234 nan 8.210 nan 0.000 0.410 117 A N 0.224 123.071 122.820 0.045 0.000 1.940 117 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 117 A C 2.477 180.075 177.584 0.024 0.000 1.176 117 A CA 2.352 54.401 52.037 0.019 0.000 0.631 117 A CB -0.762 18.247 19.000 0.015 0.000 0.814 117 A HN 0.411 nan 8.150 nan 0.000 0.446 118 S N -0.118 115.606 115.700 0.040 0.000 2.356 118 S HA -0.035 4.435 4.470 -0.000 0.000 0.223 118 S C 2.333 176.948 174.600 0.025 0.000 1.032 118 S CA 1.213 59.433 58.200 0.033 0.000 1.005 118 S CB -0.526 62.696 63.200 0.037 0.000 0.867 118 S HN 0.821 nan 8.310 nan 0.000 0.449 119 A N 1.761 124.597 122.820 0.027 0.000 1.877 119 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 119 A C 2.385 179.981 177.584 0.019 0.000 1.186 119 A CA 1.759 53.809 52.037 0.022 0.000 0.620 119 A CB -1.209 17.805 19.000 0.022 0.000 0.822 119 A HN 0.513 nan 8.150 nan 0.000 0.443 120 A N -0.043 122.788 122.820 0.018 0.000 1.883 120 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 120 A C 2.540 180.134 177.584 0.016 0.000 1.186 120 A CA 2.412 54.459 52.037 0.015 0.000 0.624 120 A CB -1.153 17.851 19.000 0.006 0.000 0.822 120 A HN 1.141 nan 8.150 nan 0.000 0.444 121 A N -0.287 122.540 122.820 0.012 0.000 1.902 121 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 121 A C 2.508 180.105 177.584 0.021 0.000 1.181 121 A CA 2.216 54.261 52.037 0.013 0.000 0.623 121 A CB -1.022 17.983 19.000 0.009 0.000 0.818 121 A HN 1.109 nan 8.150 nan 0.000 0.443 122 A N -0.141 122.692 122.820 0.022 0.000 1.902 122 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 122 A C 2.521 180.123 177.584 0.030 0.000 1.181 122 A CA 2.170 54.221 52.037 0.024 0.000 0.623 122 A CB -1.041 17.971 19.000 0.020 0.000 0.818 122 A HN 1.058 nan 8.150 nan 0.000 0.443 123 A N -0.589 122.249 122.820 0.030 0.000 1.877 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 123 A C 2.233 179.855 177.584 0.064 0.000 1.186 123 A CA 1.778 53.837 52.037 0.037 0.000 0.620 123 A CB -1.009 18.008 19.000 0.029 0.000 0.822 123 A HN 0.401 nan 8.150 nan 0.000 0.443 124 V N 0.281 120.234 119.914 0.065 0.000 2.332 124 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 124 V C 2.652 178.795 176.094 0.082 0.000 1.055 124 V CA 2.528 64.879 62.300 0.084 0.000 1.038 124 V CB -0.745 31.107 31.823 0.048 0.000 0.651 124 V HN 0.756 nan 8.190 nan 0.000 0.450 125 E N 0.913 121.147 120.200 0.056 0.000 2.077 125 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 125 E C 2.102 178.737 176.600 0.060 0.000 0.989 125 E CA 1.779 58.209 56.400 0.050 0.000 0.800 125 E CB -0.534 29.186 29.700 0.035 0.000 0.746 125 E HN 0.498 nan 8.360 nan 0.000 0.452 126 A N 0.838 123.693 122.820 0.058 0.000 1.902 126 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 126 A C 2.465 180.096 177.584 0.078 0.000 1.181 126 A CA 2.170 54.240 52.037 0.055 0.000 0.623 126 A CB -1.069 17.956 19.000 0.041 0.000 0.818 126 A HN 0.403 nan 8.150 nan 0.000 0.443 127 A N -0.371 122.519 122.820 0.117 0.000 1.877 127 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 127 A C 2.273 179.999 177.584 0.237 0.000 1.186 127 A CA 1.732 53.895 52.037 0.209 0.000 0.620 127 A CB -0.517 18.707 19.000 0.374 0.000 0.822 127 A HN 0.544 nan 8.150 nan 0.000 0.443 128 R N -0.580 120.023 120.500 0.172 0.000 2.081 128 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 128 R C 2.224 178.581 176.300 0.095 0.000 1.131 128 R CA 1.507 57.681 56.100 0.124 0.000 0.960 128 R CB -0.684 29.663 30.300 0.079 0.000 0.856 128 R HN 0.468 nan 8.270 nan 0.000 0.436 129 G N -0.277 108.570 108.800 0.078 0.000 2.448 129 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 129 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 129 G C 1.269 176.204 174.900 0.058 0.000 1.127 129 G CA 0.678 45.812 45.100 0.056 0.000 0.766 129 G HN 0.465 nan 8.290 nan 0.000 0.552 130 A N -0.280 122.587 122.820 0.080 0.000 2.238 130 A HA 0.471 4.790 4.320 -0.000 0.000 0.208 130 A C 1.997 179.641 177.584 0.099 0.000 1.177 130 A CA 1.208 53.289 52.037 0.073 0.000 0.804 130 A CB -0.462 18.575 19.000 0.061 0.000 0.823 130 A HN 1.547 nan 8.150 nan 0.000 0.482 131 G N -2.393 106.474 108.800 0.113 0.000 2.160 131 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.251 131 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.251 131 G C -0.157 174.843 174.900 0.165 0.000 1.008 131 G CA 0.327 45.489 45.100 0.103 0.000 0.724 131 G HN 0.706 nan 8.290 nan 0.000 0.514 132 W N 1.401 122.703 121.300 0.002 0.000 2.365 132 W HA 0.585 5.245 4.660 -0.000 0.000 0.316 132 W C 1.419 177.949 176.519 0.019 0.000 1.164 132 W CA 0.162 57.512 57.345 0.008 0.000 1.204 132 W CB 1.211 30.687 29.460 0.028 0.000 1.213 132 W HN 0.362 nan 8.180 nan 0.000 0.539 133 T N 1.640 115.915 114.554 -0.464 0.000 3.092 133 T HA 0.341 4.691 4.350 -0.000 0.000 0.258 133 T C 0.754 175.015 174.700 -0.731 0.000 1.031 133 T CA 0.088 61.930 62.100 -0.430 0.000 0.925 133 T CB -0.205 68.510 68.868 -0.255 0.000 1.036 133 T HN 0.443 nan 8.240 nan 0.000 0.544 134 G N 0.383 108.148 108.800 -1.725 0.000 2.553 134 G HA2 0.451 4.411 3.960 -0.000 0.000 0.278 134 G HA3 0.451 4.411 3.960 -0.000 0.000 0.278 134 G C -0.975 173.383 174.900 -0.903 0.000 1.349 134 G CA -0.829 43.220 45.100 -1.751 0.000 1.037 134 G HN 0.672 nan 8.290 nan 0.000 0.508 135 H N -1.509 117.267 119.070 -0.490 0.000 2.476 135 H HA 0.365 4.921 4.556 -0.000 0.000 0.328 135 H C -0.505 174.941 175.328 0.196 0.000 1.073 135 H CA -1.047 54.949 56.048 -0.086 0.000 1.229 135 H CB 2.036 31.752 29.762 -0.078 0.000 1.432 135 H HN 0.162 nan 8.280 nan 0.000 0.477 136 V N 2.773 122.889 119.914 0.336 0.000 2.555 136 V HA 0.376 4.495 4.120 -0.000 0.000 0.286 136 V C 0.363 176.513 176.094 0.093 0.000 1.044 136 V CA -0.101 62.335 62.300 0.227 0.000 1.026 136 V CB 0.732 32.658 31.823 0.172 0.000 0.981 136 V HN 0.889 nan 8.190 nan 0.000 0.480 137 A N 3.872 126.708 122.820 0.028 0.000 2.454 137 A HA 0.921 5.241 4.320 -0.000 0.000 0.302 137 A C 0.209 177.801 177.584 0.014 0.000 1.079 137 A CA -0.059 51.964 52.037 -0.025 0.000 0.731 137 A CB 1.702 20.543 19.000 -0.264 0.000 1.299 137 A HN 0.956 nan 8.150 nan 0.000 0.413 138 G N -0.583 108.255 108.800 0.064 0.000 2.531 138 G HA2 0.656 4.616 3.960 -0.000 0.000 0.281 138 G HA3 0.656 4.616 3.960 -0.000 0.000 0.281 138 G C 0.127 175.093 174.900 0.110 0.000 1.382 138 G CA 0.329 45.470 45.100 0.069 0.000 1.045 138 G HN 1.587 nan 8.290 nan 0.000 0.533 139 T N -4.031 110.568 114.554 0.076 0.000 2.696 139 T HA 0.428 4.778 4.350 -0.000 0.000 0.291 139 T C 0.534 175.246 174.700 0.019 0.000 1.095 139 T CA -0.813 61.330 62.100 0.071 0.000 1.026 139 T CB 1.767 70.664 68.868 0.049 0.000 1.390 139 T HN 0.282 nan 8.240 nan 0.000 0.513 140 R N -0.020 120.482 120.500 0.003 0.000 2.320 140 R HA 0.195 4.535 4.340 -0.000 0.000 0.211 140 R C 0.301 176.587 176.300 -0.023 0.000 0.931 140 R CA 0.058 56.137 56.100 -0.035 0.000 1.071 140 R CB -0.103 30.180 30.300 -0.029 0.000 1.025 140 R HN 0.422 nan 8.270 nan 0.000 0.495 141 K N 1.620 122.017 120.400 -0.006 0.000 2.737 141 K HA 0.022 4.342 4.320 -0.000 0.000 0.251 141 K C -0.179 176.423 176.600 0.003 0.000 1.280 141 K CA 0.067 56.354 56.287 -0.000 0.000 1.219 141 K CB 0.245 32.748 32.500 0.005 0.000 1.587 141 K HN 0.105 nan 8.250 nan 0.000 0.279 142 T N -2.810 111.742 114.554 -0.003 0.000 2.942 142 T HA 0.257 4.607 4.350 -0.000 0.000 0.289 142 T C 0.337 175.058 174.700 0.036 0.000 1.044 142 T CA -0.937 61.171 62.100 0.014 0.000 1.023 142 T CB 1.528 70.384 68.868 -0.020 0.000 1.123 142 T HN -0.003 nan 8.240 nan 0.000 0.512 143 T N 4.007 118.609 114.554 0.080 0.000 2.817 143 T HA 0.270 4.620 4.350 -0.000 0.000 0.295 143 T C -2.334 172.423 174.700 0.096 0.000 0.958 143 T CA -0.417 61.729 62.100 0.078 0.000 1.157 143 T CB -0.135 68.782 68.868 0.083 0.000 0.898 143 T HN 0.460 nan 8.240 nan 0.000 0.536 144 P HA 0.149 nan 4.420 nan 0.000 0.262 144 P C 1.130 178.495 177.300 0.109 0.000 1.182 144 P CA 0.957 64.095 63.100 0.063 0.000 0.761 144 P CB 0.181 31.904 31.700 0.038 0.000 0.795 145 G N 2.288 111.166 108.800 0.131 0.000 2.225 145 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 145 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 145 G C 0.480 175.575 174.900 0.325 0.000 0.988 145 G CA -0.069 45.148 45.100 0.195 0.000 0.625 145 G HN 0.514 nan 8.290 nan 0.000 0.527 146 F N 1.178 121.173 119.950 0.074 0.000 2.654 146 F HA 0.466 4.993 4.527 -0.000 0.000 0.303 146 F C 1.939 177.759 175.800 0.034 0.000 1.099 146 F CA 0.184 58.224 58.000 0.066 0.000 1.270 146 F CB 0.049 39.036 39.000 -0.021 0.000 1.024 146 F HN 0.170 nan 8.300 nan 0.000 0.548 147 R N -0.111 120.420 120.500 0.052 0.000 2.091 147 R HA -0.188 4.151 4.340 -0.000 0.000 0.238 147 R C 2.039 178.311 176.300 -0.046 0.000 1.136 147 R CA 1.886 57.946 56.100 -0.067 0.000 0.959 147 R CB -0.487 29.699 30.300 -0.190 0.000 0.856 147 R HN 0.376 nan 8.270 nan 0.000 0.437 148 L N 0.468 121.730 121.223 0.065 0.000 2.012 148 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 148 L C 2.128 179.044 176.870 0.078 0.000 1.073 148 L CA 1.609 56.572 54.840 0.206 0.000 0.748 148 L CB -0.353 41.856 42.059 0.250 0.000 0.891 148 L HN 0.058 nan 8.230 nan 0.000 0.431 149 V N -0.483 119.189 119.914 -0.403 0.000 2.307 149 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 149 V C 2.435 178.344 176.094 -0.309 0.000 1.045 149 V CA 1.982 63.822 62.300 -0.767 0.000 1.024 149 V CB -0.681 30.113 31.823 -1.715 0.000 0.651 149 V HN 0.499 nan 8.190 nan 0.000 0.449 150 E N -0.053 119.965 120.200 -0.304 0.000 2.072 150 E HA -0.185 4.164 4.350 -0.000 0.000 0.191 150 E C 2.308 178.923 176.600 0.026 0.000 0.985 150 E CA 0.904 57.258 56.400 -0.077 0.000 0.801 150 E CB -0.159 29.532 29.700 -0.015 0.000 0.750 150 E HN 0.444 nan 8.360 nan 0.000 0.452 151 K N 0.594 121.033 120.400 0.066 0.000 2.057 151 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 151 K C 2.079 178.788 176.600 0.182 0.000 1.050 151 K CA 0.975 57.348 56.287 0.144 0.000 0.935 151 K CB -0.611 32.041 32.500 0.254 0.000 0.715 151 K HN 0.232 nan 8.250 nan 0.000 0.439 152 Y N 1.694 122.071 120.300 0.129 0.000 2.165 152 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 152 Y C 2.271 178.230 175.900 0.099 0.000 1.155 152 Y CA 1.959 60.145 58.100 0.145 0.000 1.164 152 Y CB -0.744 37.888 38.460 0.287 0.000 0.978 152 Y HN 0.111 nan 8.280 nan 0.000 0.513 153 G N 0.449 109.305 108.800 0.094 0.000 2.446 153 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 153 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 153 G C 1.713 176.579 174.900 -0.056 0.000 1.168 153 G CA 1.304 46.405 45.100 0.001 0.000 0.771 153 G HN 0.470 nan 8.290 nan 0.000 0.551 154 L N -0.141 121.074 121.223 -0.015 0.000 2.012 154 L HA -0.095 4.244 4.340 -0.000 0.000 0.210 154 L C 2.968 179.805 176.870 -0.055 0.000 1.073 154 L CA 0.783 55.616 54.840 -0.013 0.000 0.748 154 L CB -0.435 41.639 42.059 0.024 0.000 0.891 154 L HN 0.203 nan 8.230 nan 0.000 0.431 155 L N -1.123 120.046 121.223 -0.091 0.000 2.017 155 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 155 L C 2.524 179.279 176.870 -0.191 0.000 1.073 155 L CA 0.923 55.685 54.840 -0.130 0.000 0.745 155 L CB -0.562 41.417 42.059 -0.133 0.000 0.894 155 L HN 0.061 nan 8.230 nan 0.000 0.432 156 V N 0.193 119.924 119.914 -0.305 0.000 2.392 156 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 156 V C 2.435 178.449 176.094 -0.134 0.000 1.059 156 V CA 1.968 64.108 62.300 -0.267 0.000 1.051 156 V CB -1.165 30.457 31.823 -0.334 0.000 0.658 156 V HN 0.595 nan 8.190 nan 0.000 0.455 157 G N -1.110 107.632 108.800 -0.097 0.000 2.679 157 G HA2 0.277 4.237 3.960 -0.000 0.000 0.212 157 G HA3 0.277 4.237 3.960 -0.000 0.000 0.212 157 G C 1.247 176.121 174.900 -0.043 0.000 1.137 157 G CA 0.765 45.836 45.100 -0.048 0.000 0.787 157 G HN 1.017 nan 8.290 nan 0.000 0.534 158 G N -1.643 107.119 108.800 -0.064 0.000 2.157 158 G HA2 0.142 4.102 3.960 -0.000 0.000 0.239 158 G HA3 0.142 4.102 3.960 -0.000 0.000 0.239 158 G C 0.437 175.301 174.900 -0.060 0.000 0.982 158 G CA 0.274 45.336 45.100 -0.063 0.000 0.650 158 G HN 1.293 nan 8.290 nan 0.000 0.527 159 A N -0.050 122.746 122.820 -0.040 0.000 2.279 159 A HA 0.944 5.264 4.320 -0.000 0.000 0.303 159 A C 0.810 178.380 177.584 -0.024 0.000 1.108 159 A CA 0.683 52.709 52.037 -0.018 0.000 0.830 159 A CB 0.868 19.874 19.000 0.010 0.000 1.106 159 A HN 2.036 nan 8.150 nan 0.000 0.493 160 A N 0.753 123.570 122.820 -0.004 0.000 2.401 160 A HA 0.464 4.784 4.320 -0.000 0.000 0.259 160 A C 1.402 179.045 177.584 0.097 0.000 1.103 160 A CA 0.226 52.287 52.037 0.039 0.000 0.789 160 A CB -0.130 18.918 19.000 0.080 0.000 1.035 160 A HN 1.642 nan 8.150 nan 0.000 0.491 161 S N 1.967 117.741 115.700 0.124 0.000 2.368 161 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 161 S C 1.070 175.818 174.600 0.246 0.000 1.030 161 S CA 1.342 59.644 58.200 0.170 0.000 0.999 161 S CB -0.655 62.668 63.200 0.205 0.000 0.844 161 S HN 1.361 nan 8.310 nan 0.000 0.459 162 H N 1.515 120.648 119.070 0.105 0.000 1.452 162 H HA -0.198 4.358 4.556 -0.000 0.000 0.090 162 H C -0.405 174.991 175.328 0.113 0.000 0.811 162 H CA 1.109 57.216 56.048 0.098 0.000 1.901 162 H CB -1.037 28.775 29.762 0.083 0.000 2.257 162 H HN 0.484 nan 8.280 nan 0.000 0.961 163 R N 0.944 121.347 120.500 -0.161 0.000 2.446 163 R HA 0.035 4.375 4.340 -0.000 0.000 0.325 163 R C 0.502 176.830 176.300 0.046 0.000 0.997 163 R CA 0.799 56.834 56.100 -0.108 0.000 1.010 163 R CB -0.203 30.012 30.300 -0.142 0.000 0.946 163 R HN 0.425 nan 8.270 nan 0.000 0.422 164 Y N 2.502 122.792 120.300 -0.017 0.000 2.301 164 Y HA -0.068 4.482 4.550 -0.000 0.000 0.295 164 Y C 0.377 176.287 175.900 0.017 0.000 1.126 164 Y CA 1.341 59.451 58.100 0.016 0.000 1.154 164 Y CB 0.613 39.086 38.460 0.022 0.000 1.075 164 Y HN 0.741 nan 8.280 nan 0.000 0.534 165 D N -2.333 118.171 120.400 0.174 0.000 2.759 165 D HA 0.134 4.774 4.640 -0.000 0.000 0.321 165 D C -0.346 175.995 176.300 0.068 0.000 1.267 165 D CA -0.531 53.529 54.000 0.099 0.000 0.933 165 D CB 0.095 41.007 40.800 0.186 0.000 1.431 165 D HN 0.021 nan 8.370 nan 0.000 0.504 166 L N 0.004 121.259 121.223 0.053 0.000 2.650 166 L HA 0.299 4.639 4.340 -0.000 0.000 0.235 166 L C 1.797 178.686 176.870 0.031 0.000 1.149 166 L CA 0.894 55.756 54.840 0.037 0.000 0.887 166 L CB -0.273 41.809 42.059 0.039 0.000 1.021 166 L HN 0.690 nan 8.230 nan 0.000 0.441 167 G N -0.996 107.832 108.800 0.046 0.000 2.921 167 G HA2 0.154 4.114 3.960 -0.000 0.000 0.213 167 G HA3 0.154 4.114 3.960 -0.000 0.000 0.213 167 G C 0.928 175.842 174.900 0.024 0.000 1.143 167 G CA 0.450 45.571 45.100 0.034 0.000 0.764 167 G HN 0.397 nan 8.290 nan 0.000 0.542 168 G N 0.882 109.700 108.800 0.029 0.000 2.735 168 G HA2 0.431 4.391 3.960 -0.000 0.000 0.192 168 G HA3 0.431 4.391 3.960 -0.000 0.000 0.192 168 G C 0.372 175.265 174.900 -0.012 0.000 1.547 168 G CA -0.111 44.996 45.100 0.012 0.000 1.080 168 G HN 0.668 nan 8.290 nan 0.000 0.569 169 L N -1.041 120.163 121.223 -0.032 0.000 2.529 169 L HA 0.378 4.718 4.340 -0.000 0.000 0.287 169 L C 0.061 176.899 176.870 -0.054 0.000 1.241 169 L CA -0.571 54.241 54.840 -0.046 0.000 0.857 169 L CB 0.025 42.046 42.059 -0.062 0.000 1.113 169 L HN 0.094 nan 8.230 nan 0.000 0.504 170 V N 4.600 124.477 119.914 -0.063 0.000 2.389 170 V HA 0.274 4.394 4.120 -0.000 0.000 0.264 170 V C 0.448 176.477 176.094 -0.108 0.000 1.049 170 V CA -0.116 62.131 62.300 -0.089 0.000 0.932 170 V CB 0.565 32.331 31.823 -0.094 0.000 1.011 170 V HN 0.913 nan 8.190 nan 0.000 0.475 171 M N 7.453 126.979 119.600 -0.123 0.000 2.063 171 M HA 0.441 4.921 4.480 -0.000 0.000 0.348 171 M C -0.803 175.377 176.300 -0.200 0.000 1.180 171 M CA 0.105 55.346 55.300 -0.098 0.000 1.059 171 M CB 1.158 33.740 32.600 -0.028 0.000 1.544 171 M HN 0.348 nan 8.290 nan 0.000 0.447 172 V N 6.983 126.817 119.914 -0.134 0.000 2.334 172 V HA 0.370 4.490 4.120 -0.000 0.000 0.267 172 V C 0.197 176.358 176.094 0.112 0.000 1.040 172 V CA -0.555 61.682 62.300 -0.105 0.000 0.866 172 V CB 0.237 32.012 31.823 -0.081 0.000 1.019 172 V HN 0.810 nan 8.190 nan 0.000 0.468 173 K N 2.360 122.990 120.400 0.382 0.000 2.209 173 K HA 0.341 4.661 4.320 -0.000 0.000 0.238 173 K C 0.585 177.273 176.600 0.147 0.000 1.028 173 K CA -0.855 55.570 56.287 0.230 0.000 0.935 173 K CB 0.713 33.324 32.500 0.185 0.000 1.162 173 K HN 0.363 nan 8.250 nan 0.000 0.485 174 D N 0.890 121.330 120.400 0.067 0.000 2.106 174 D HA -0.180 4.460 4.640 -0.000 0.000 0.191 174 D C 1.433 177.734 176.300 0.003 0.000 0.997 174 D CA 1.498 55.517 54.000 0.032 0.000 0.834 174 D CB -0.214 40.594 40.800 0.013 0.000 0.956 174 D HN 0.382 nan 8.370 nan 0.000 0.448 175 N N -0.137 118.527 118.700 -0.060 0.000 2.061 175 N HA -0.158 4.582 4.740 -0.000 0.000 0.193 175 N C 1.686 177.114 175.510 -0.137 0.000 1.030 175 N CA 1.069 54.037 53.050 -0.136 0.000 0.856 175 N CB -0.592 37.751 38.487 -0.239 0.000 1.023 175 N HN 0.501 nan 8.380 nan 0.000 0.424 176 H N -0.136 118.934 119.070 0.001 0.000 2.321 176 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 176 H C 2.143 177.470 175.328 -0.002 0.000 1.087 176 H CA 1.442 57.489 56.048 -0.001 0.000 1.319 176 H CB -0.272 29.488 29.762 -0.002 0.000 1.379 176 H HN -0.063 nan 8.280 nan 0.000 0.501 177 V N 0.301 120.290 119.914 0.124 0.000 2.282 177 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 177 V C 2.417 178.533 176.094 0.037 0.000 1.057 177 V CA 1.733 64.071 62.300 0.064 0.000 1.032 177 V CB -0.631 31.221 31.823 0.048 0.000 0.645 177 V HN 0.272 nan 8.190 nan 0.000 0.447 178 V N 0.249 120.176 119.914 0.021 0.000 2.287 178 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 178 V C 2.699 178.798 176.094 0.008 0.000 1.053 178 V CA 2.235 64.538 62.300 0.006 0.000 1.027 178 V CB -1.187 30.630 31.823 -0.009 0.000 0.646 178 V HN 0.580 nan 8.190 nan 0.000 0.447 179 A N -0.274 122.552 122.820 0.010 0.000 1.930 179 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 179 A C 2.336 179.935 177.584 0.025 0.000 1.175 179 A CA 1.910 53.956 52.037 0.014 0.000 0.627 179 A CB -0.643 18.365 19.000 0.014 0.000 0.815 179 A HN 0.583 nan 8.150 nan 0.000 0.443 180 A N -1.899 120.944 122.820 0.038 0.000 2.067 180 A HA 0.375 4.695 4.320 -0.000 0.000 0.217 180 A C 1.888 179.483 177.584 0.019 0.000 1.156 180 A CA 1.454 53.510 52.037 0.031 0.000 0.683 180 A CB -0.804 18.218 19.000 0.036 0.000 0.808 180 A HN 1.927 nan 8.150 nan 0.000 0.455 181 G N -2.704 106.106 108.800 0.017 0.000 2.130 181 G HA2 0.374 4.334 3.960 -0.000 0.000 0.216 181 G HA3 0.374 4.334 3.960 -0.000 0.000 0.216 181 G C 0.821 175.728 174.900 0.011 0.000 0.999 181 G CA 0.302 45.409 45.100 0.012 0.000 0.686 181 G HN 2.308 nan 8.290 nan 0.000 0.515 182 G N -2.950 105.859 108.800 0.014 0.000 2.337 182 G HA2 0.422 4.382 3.960 -0.000 0.000 0.310 182 G HA3 0.422 4.382 3.960 -0.000 0.000 0.310 182 G C 0.474 175.381 174.900 0.012 0.000 1.534 182 G CA 0.619 45.726 45.100 0.012 0.000 0.982 182 G HN 1.568 nan 8.290 nan 0.000 0.672 183 V N 0.377 120.296 119.914 0.010 0.000 2.295 183 V HA -0.069 4.051 4.120 -0.000 0.000 0.246 183 V C 2.421 178.512 176.094 -0.005 0.000 1.049 183 V CA 3.035 65.338 62.300 0.005 0.000 1.024 183 V CB -0.330 31.495 31.823 0.003 0.000 0.648 183 V HN 0.765 nan 8.190 nan 0.000 0.447 184 E N 0.199 120.396 120.200 -0.005 0.000 2.038 184 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 184 E C 2.240 178.833 176.600 -0.011 0.000 1.000 184 E CA 1.970 58.364 56.400 -0.011 0.000 0.803 184 E CB -0.403 29.294 29.700 -0.006 0.000 0.750 184 E HN 0.668 nan 8.360 nan 0.000 0.448 185 K N 0.476 120.873 120.400 -0.005 0.000 2.057 185 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 185 K C 2.118 178.714 176.600 -0.006 0.000 1.049 185 K CA 1.187 57.471 56.287 -0.004 0.000 0.931 185 K CB -0.079 32.423 32.500 0.002 0.000 0.714 185 K HN 0.052 nan 8.250 nan 0.000 0.440 186 A N 0.849 123.668 122.820 -0.001 0.000 1.883 186 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 186 A C 2.230 179.798 177.584 -0.028 0.000 1.186 186 A CA 1.875 53.911 52.037 -0.002 0.000 0.624 186 A CB -0.906 18.105 19.000 0.018 0.000 0.822 186 A HN 0.278 nan 8.150 nan 0.000 0.444 187 V N -0.214 119.681 119.914 -0.031 0.000 2.453 187 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 187 V C 2.480 178.543 176.094 -0.051 0.000 1.048 187 V CA 2.215 64.487 62.300 -0.048 0.000 1.049 187 V CB -0.678 31.114 31.823 -0.052 0.000 0.672 187 V HN 0.589 nan 8.190 nan 0.000 0.457 188 R N -0.037 120.439 120.500 -0.039 0.000 2.083 188 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 188 R C 2.285 178.561 176.300 -0.040 0.000 1.137 188 R CA 1.814 57.891 56.100 -0.038 0.000 0.951 188 R CB -0.722 29.562 30.300 -0.026 0.000 0.851 188 R HN 0.614 nan 8.270 nan 0.000 0.434 189 A N 0.461 123.261 122.820 -0.033 0.000 1.902 189 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 189 A C 2.325 179.881 177.584 -0.047 0.000 1.181 189 A CA 1.696 53.713 52.037 -0.032 0.000 0.623 189 A CB -0.561 18.426 19.000 -0.021 0.000 0.818 189 A HN 0.468 nan 8.150 nan 0.000 0.443 190 A N -0.209 122.575 122.820 -0.061 0.000 1.902 190 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 190 A C 2.178 179.716 177.584 -0.077 0.000 1.181 190 A CA 2.042 54.032 52.037 -0.079 0.000 0.623 190 A CB -0.439 18.503 19.000 -0.097 0.000 0.818 190 A HN 0.474 nan 8.150 nan 0.000 0.443 191 R N -0.049 120.404 120.500 -0.078 0.000 2.081 191 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 191 R C 2.253 178.497 176.300 -0.094 0.000 1.131 191 R CA 2.165 58.208 56.100 -0.095 0.000 0.960 191 R CB -0.545 29.698 30.300 -0.095 0.000 0.856 191 R HN 0.689 nan 8.270 nan 0.000 0.436 192 Q N -0.939 118.820 119.800 -0.068 0.000 2.084 192 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 192 Q C 2.061 178.036 176.000 -0.042 0.000 0.978 192 Q CA 1.638 57.410 55.803 -0.052 0.000 0.844 192 Q CB -0.128 28.590 28.738 -0.034 0.000 0.898 192 Q HN 0.480 nan 8.270 nan 0.000 0.426 193 A N 0.711 123.505 122.820 -0.043 0.000 1.929 193 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 193 A C 2.205 179.768 177.584 -0.035 0.000 1.176 193 A CA 1.342 53.359 52.037 -0.033 0.000 0.628 193 A CB -0.523 18.455 19.000 -0.037 0.000 0.816 193 A HN 0.372 nan 8.150 nan 0.000 0.444 194 A N -1.087 121.702 122.820 -0.053 0.000 1.968 194 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 194 A C 1.080 178.635 177.584 -0.049 0.000 1.169 194 A CA 1.502 53.508 52.037 -0.052 0.000 0.638 194 A CB -0.490 18.468 19.000 -0.070 0.000 0.812 194 A HN 0.595 nan 8.150 nan 0.000 0.446 195 D N -2.581 117.770 120.400 -0.081 0.000 3.321 195 D HA -0.275 4.365 4.640 -0.000 0.000 0.178 195 D C 0.343 176.532 176.300 -0.186 0.000 1.208 195 D CA 2.265 56.204 54.000 -0.102 0.000 1.074 195 D CB -1.287 39.530 40.800 0.029 0.000 0.560 195 D HN 0.195 nan 8.370 nan 0.000 0.618 196 F N -0.522 119.424 119.950 -0.007 0.000 2.664 196 F HA 0.395 4.922 4.527 -0.000 0.000 0.296 196 F C 2.133 177.930 175.800 -0.006 0.000 1.125 196 F CA 0.845 58.842 58.000 -0.005 0.000 1.444 196 F CB -0.085 38.913 39.000 -0.003 0.000 1.114 196 F HN 0.306 nan 8.300 nan 0.000 0.576 197 A N -0.379 122.527 122.820 0.144 0.000 2.021 197 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 197 A C 0.796 178.407 177.584 0.044 0.000 1.163 197 A CA 0.633 52.722 52.037 0.087 0.000 0.676 197 A CB -0.243 18.794 19.000 0.063 0.000 0.818 197 A HN 0.193 nan 8.150 nan 0.000 0.453 198 L N -0.133 121.101 121.223 0.018 0.000 2.354 198 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 198 L C -0.341 176.515 176.870 -0.023 0.000 1.005 198 L CA -0.878 53.960 54.840 -0.005 0.000 0.819 198 L CB 2.074 44.124 42.059 -0.015 0.000 1.311 198 L HN 0.068 nan 8.230 nan 0.000 0.423 199 K N 0.871 121.257 120.400 -0.022 0.000 2.126 199 K HA 0.516 4.836 4.320 -0.000 0.000 0.257 199 K C -0.970 175.601 176.600 -0.048 0.000 1.007 199 K CA -0.599 55.669 56.287 -0.032 0.000 0.928 199 K CB 1.710 34.199 32.500 -0.018 0.000 1.013 199 K HN 0.203 nan 8.250 nan 0.000 0.473 200 V N 1.683 121.564 119.914 -0.055 0.000 2.495 200 V HA 0.231 4.351 4.120 -0.000 0.000 0.298 200 V C -0.424 175.639 176.094 -0.052 0.000 1.031 200 V CA -0.647 61.614 62.300 -0.064 0.000 0.871 200 V CB 1.417 33.194 31.823 -0.076 0.000 0.988 200 V HN 0.764 nan 8.190 nan 0.000 0.432 201 E N 3.455 123.625 120.200 -0.049 0.000 2.238 201 E HA 0.735 5.085 4.350 -0.000 0.000 0.267 201 E C -1.813 174.770 176.600 -0.029 0.000 0.887 201 E CA -0.542 55.841 56.400 -0.028 0.000 0.769 201 E CB 2.250 31.945 29.700 -0.008 0.000 1.187 201 E HN 0.454 nan 8.360 nan 0.000 0.416 202 V N 3.764 123.667 119.914 -0.018 0.000 2.531 202 V HA 0.233 4.353 4.120 -0.000 0.000 0.301 202 V C -0.369 175.736 176.094 0.018 0.000 1.034 202 V CA -0.855 61.441 62.300 -0.008 0.000 0.865 202 V CB 1.547 33.355 31.823 -0.025 0.000 0.995 202 V HN 0.764 nan 8.190 nan 0.000 0.424 203 E N 3.500 123.725 120.200 0.042 0.000 2.180 203 E HA 0.311 4.661 4.350 -0.000 0.000 0.283 203 E C -1.112 175.530 176.600 0.071 0.000 1.061 203 E CA -0.251 56.186 56.400 0.062 0.000 0.861 203 E CB 0.643 30.388 29.700 0.074 0.000 1.056 203 E HN 0.788 nan 8.360 nan 0.000 0.407 204 C N 3.092 122.449 119.300 0.094 0.000 2.456 204 C HA 0.351 4.811 4.460 -0.000 0.000 0.325 204 C C 1.105 176.250 174.990 0.258 0.000 1.217 204 C CA -0.554 58.542 59.018 0.131 0.000 1.687 204 C CB 1.314 29.116 27.740 0.103 0.000 2.270 204 C HN 0.869 nan 8.230 nan 0.000 0.499 205 S N -0.051 115.777 115.700 0.214 0.000 2.603 205 S HA 0.293 4.763 4.470 -0.000 0.000 0.232 205 S C 0.191 174.772 174.600 -0.033 0.000 1.016 205 S CA 0.111 58.398 58.200 0.145 0.000 0.976 205 S CB -0.100 63.107 63.200 0.012 0.000 0.921 205 S HN 1.062 nan 8.310 nan 0.000 0.516 206 S N 0.039 115.859 115.700 0.201 0.000 2.656 206 S HA 0.602 5.072 4.470 -0.000 0.000 0.273 206 S C 0.220 174.999 174.600 0.299 0.000 1.168 206 S CA -0.631 57.672 58.200 0.171 0.000 0.817 206 S CB 0.839 64.059 63.200 0.033 0.000 1.146 206 S HN 0.174 nan 8.310 nan 0.000 0.475 207 L N 1.213 122.576 121.223 0.234 0.000 2.056 207 L HA 0.071 4.410 4.340 -0.000 0.000 0.207 207 L C 2.515 179.453 176.870 0.113 0.000 1.078 207 L CA 2.108 57.050 54.840 0.170 0.000 0.749 207 L CB -1.253 40.889 42.059 0.137 0.000 0.901 207 L HN 0.869 nan 8.230 nan 0.000 0.433 208 Q N 0.052 119.906 119.800 0.089 0.000 2.077 208 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 208 Q C 2.174 178.208 176.000 0.057 0.000 0.989 208 Q CA 2.435 58.277 55.803 0.065 0.000 0.853 208 Q CB -0.276 28.490 28.738 0.047 0.000 0.907 208 Q HN 0.623 nan 8.270 nan 0.000 0.418 209 E N -0.255 119.982 120.200 0.063 0.000 2.106 209 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 209 E C 1.927 178.546 176.600 0.032 0.000 0.984 209 E CA 0.860 57.289 56.400 0.048 0.000 0.806 209 E CB -0.182 29.556 29.700 0.063 0.000 0.750 209 E HN 0.399 nan 8.360 nan 0.000 0.458 210 A N 1.021 123.872 122.820 0.051 0.000 1.873 210 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 210 A C 2.526 180.086 177.584 -0.041 0.000 1.186 210 A CA 1.149 53.193 52.037 0.010 0.000 0.616 210 A CB -0.681 18.336 19.000 0.028 0.000 0.823 210 A HN 0.107 nan 8.150 nan 0.000 0.442 211 V N 0.042 119.969 119.914 0.020 0.000 2.343 211 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 211 V C 2.715 178.776 176.094 -0.054 0.000 1.051 211 V CA 2.330 64.659 62.300 0.049 0.000 1.036 211 V CB -0.914 31.011 31.823 0.171 0.000 0.654 211 V HN 0.740 nan 8.190 nan 0.000 0.451 212 Q N -0.165 119.625 119.800 -0.016 0.000 2.061 212 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 212 Q C 2.271 178.221 176.000 -0.084 0.000 0.984 212 Q CA 2.190 57.976 55.803 -0.027 0.000 0.846 212 Q CB -0.293 28.444 28.738 -0.001 0.000 0.902 212 Q HN 0.650 nan 8.270 nan 0.000 0.421 213 A N 0.359 123.120 122.820 -0.098 0.000 1.930 213 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 213 A C 2.207 179.660 177.584 -0.219 0.000 1.175 213 A CA 1.505 53.470 52.037 -0.120 0.000 0.627 213 A CB -0.781 18.169 19.000 -0.083 0.000 0.815 213 A HN 0.538 nan 8.150 nan 0.000 0.443 214 A N -0.404 122.192 122.820 -0.374 0.000 1.930 214 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 214 A C 1.913 179.042 177.584 -0.758 0.000 1.175 214 A CA 1.675 53.281 52.037 -0.718 0.000 0.627 214 A CB -0.423 17.811 19.000 -1.277 0.000 0.815 214 A HN 0.593 nan 8.150 nan 0.000 0.443 215 E N -0.568 119.323 120.200 -0.516 0.000 2.208 215 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 215 E C 1.943 178.489 176.600 -0.090 0.000 0.988 215 E CA 0.655 56.964 56.400 -0.151 0.000 0.828 215 E CB -0.133 29.593 29.700 0.044 0.000 0.763 215 E HN 0.604 nan 8.360 nan 0.000 0.478 216 A N -0.127 122.623 122.820 -0.117 0.000 2.206 216 A HA 0.207 4.527 4.320 -0.000 0.000 0.211 216 A C 1.496 179.027 177.584 -0.088 0.000 1.158 216 A CA 0.898 52.888 52.037 -0.079 0.000 0.761 216 A CB -0.113 18.846 19.000 -0.068 0.000 0.801 216 A HN 0.307 nan 8.150 nan 0.000 0.473 217 G N -1.925 106.802 108.800 -0.121 0.000 2.173 217 G HA2 0.230 4.190 3.960 -0.000 0.000 0.174 217 G HA3 0.230 4.190 3.960 -0.000 0.000 0.174 217 G C 0.169 175.004 174.900 -0.108 0.000 1.025 217 G CA 0.044 45.081 45.100 -0.105 0.000 0.706 217 G HN 1.407 nan 8.290 nan 0.000 0.499 218 A N -0.174 122.568 122.820 -0.131 0.000 2.388 218 A HA 0.618 4.938 4.320 -0.000 0.000 0.257 218 A C 1.148 178.679 177.584 -0.088 0.000 1.095 218 A CA 0.513 52.487 52.037 -0.105 0.000 0.791 218 A CB 0.430 19.366 19.000 -0.108 0.000 1.029 218 A HN 0.243 nan 8.150 nan 0.000 0.489 219 D N 0.684 121.048 120.400 -0.059 0.000 2.183 219 D HA 0.074 4.714 4.640 -0.000 0.000 0.205 219 D C -0.227 176.062 176.300 -0.019 0.000 0.962 219 D CA 1.286 55.266 54.000 -0.033 0.000 0.849 219 D CB 0.133 40.919 40.800 -0.022 0.000 0.978 219 D HN 0.383 nan 8.370 nan 0.000 0.488 220 L N 0.613 121.825 121.223 -0.019 0.000 2.408 220 L HA 0.326 4.666 4.340 -0.000 0.000 0.268 220 L C -0.665 176.197 176.870 -0.013 0.000 0.986 220 L CA -0.658 54.183 54.840 0.002 0.000 0.820 220 L CB 3.024 45.105 42.059 0.037 0.000 1.303 220 L HN -0.350 nan 8.230 nan 0.000 0.411 221 V N 3.718 123.624 119.914 -0.013 0.000 2.384 221 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 221 V C -0.621 175.468 176.094 -0.008 0.000 1.020 221 V CA -0.571 61.716 62.300 -0.022 0.000 0.850 221 V CB 1.804 33.599 31.823 -0.047 0.000 0.987 221 V HN 0.471 nan 8.190 nan 0.000 0.436 222 L N 7.455 128.682 121.223 0.008 0.000 2.259 222 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 222 L C -0.408 176.467 176.870 0.008 0.000 1.051 222 L CA 0.039 54.890 54.840 0.018 0.000 0.824 222 L CB 0.696 42.785 42.059 0.050 0.000 1.206 222 L HN 0.522 nan 8.230 nan 0.000 0.429 223 L N 4.904 126.082 121.223 -0.075 0.000 2.295 223 L HA 0.304 4.644 4.340 -0.000 0.000 0.288 223 L C -0.259 176.652 176.870 0.068 0.000 1.079 223 L CA -0.226 54.500 54.840 -0.190 0.000 0.830 223 L CB 0.511 42.130 42.059 -0.734 0.000 1.200 223 L HN 0.611 nan 8.230 nan 0.000 0.438 224 D N 3.411 124.000 120.400 0.315 0.000 2.193 224 D HA 0.172 4.812 4.640 -0.000 0.000 0.244 224 D C 0.418 176.908 176.300 0.317 0.000 1.064 224 D CA -0.231 53.915 54.000 0.243 0.000 0.845 224 D CB 0.675 41.561 40.800 0.143 0.000 1.148 224 D HN 0.390 nan 8.370 nan 0.000 0.464 225 N N 2.493 121.320 118.700 0.211 0.000 2.721 225 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 225 N C -0.899 174.719 175.510 0.179 0.000 1.072 225 N CA 0.582 53.725 53.050 0.154 0.000 0.710 225 N CB -0.978 37.545 38.487 0.059 0.000 0.993 225 N HN 0.332 nan 8.380 nan 0.000 0.547 226 F N 1.327 121.330 119.950 0.087 0.000 2.389 226 F HA 0.220 4.747 4.527 -0.000 0.000 0.337 226 F C 1.569 177.436 175.800 0.111 0.000 1.112 226 F CA -0.090 57.953 58.000 0.073 0.000 1.192 226 F CB 0.633 39.658 39.000 0.043 0.000 1.185 226 F HN -0.248 nan 8.300 nan 0.000 0.552 227 K N 4.277 124.777 120.400 0.166 0.000 2.326 227 K HA 0.101 4.421 4.320 -0.000 0.000 0.275 227 K C -1.726 174.860 176.600 -0.024 0.000 1.018 227 K CA -1.208 55.114 56.287 0.059 0.000 0.962 227 K CB 0.472 32.979 32.500 0.011 0.000 0.953 227 K HN 0.255 nan 8.250 nan 0.000 0.475 228 P HA -0.283 nan 4.420 nan 0.000 0.217 228 P C 0.862 178.109 177.300 -0.089 0.000 1.151 228 P CA 1.393 64.272 63.100 -0.369 0.000 0.849 228 P CB 0.139 31.546 31.700 -0.488 0.000 0.787 229 E N -0.388 119.792 120.200 -0.033 0.000 2.268 229 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 229 E C 1.420 178.057 176.600 0.061 0.000 0.995 229 E CA 1.147 57.565 56.400 0.030 0.000 0.836 229 E CB -0.705 29.002 29.700 0.011 0.000 0.763 229 E HN 0.315 nan 8.360 nan 0.000 0.491 230 E N 0.618 120.866 120.200 0.079 0.000 2.216 230 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 230 E C 2.174 178.907 176.600 0.221 0.000 0.973 230 E CA 0.083 56.582 56.400 0.165 0.000 0.851 230 E CB -0.178 29.631 29.700 0.182 0.000 0.804 230 E HN 0.199 nan 8.360 nan 0.000 0.477 231 L N 1.610 122.900 121.223 0.111 0.000 1.989 231 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 231 L C 2.279 179.014 176.870 -0.226 0.000 1.071 231 L CA 1.890 56.631 54.840 -0.166 0.000 0.749 231 L CB -0.537 41.318 42.059 -0.340 0.000 0.890 231 L HN 0.143 nan 8.230 nan 0.000 0.431 232 H N -0.768 118.313 119.070 0.019 0.000 2.357 232 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 232 H C -0.333 175.034 175.328 0.065 0.000 1.082 232 H CA 1.800 57.876 56.048 0.048 0.000 1.342 232 H CB -1.771 28.015 29.762 0.040 0.000 1.389 232 H HN 0.376 nan 8.280 nan 0.000 0.511 233 P HA -0.085 nan 4.420 nan 0.000 0.216 233 P C 1.620 178.954 177.300 0.057 0.000 1.150 233 P CA 1.675 64.833 63.100 0.097 0.000 0.837 233 P CB -0.079 31.674 31.700 0.088 0.000 0.786 234 T N -0.365 114.221 114.554 0.054 0.000 2.674 234 T HA -0.156 4.194 4.350 -0.000 0.000 0.265 234 T C 1.924 176.610 174.700 -0.024 0.000 1.039 234 T CA 1.802 63.918 62.100 0.027 0.000 1.150 234 T CB -1.043 67.839 68.868 0.024 0.000 0.864 234 T HN 0.045 nan 8.240 nan 0.000 0.427 235 A N 1.211 124.005 122.820 -0.043 0.000 1.933 235 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 235 A C 2.540 180.078 177.584 -0.078 0.000 1.175 235 A CA 2.078 54.108 52.037 -0.012 0.000 0.628 235 A CB -1.247 17.795 19.000 0.070 0.000 0.814 235 A HN 0.491 nan 8.150 nan 0.000 0.444 236 T N -0.272 114.204 114.554 -0.130 0.000 2.652 236 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 236 T C 1.863 176.382 174.700 -0.301 0.000 1.039 236 T CA 1.726 63.548 62.100 -0.463 0.000 1.153 236 T CB -0.484 68.291 68.868 -0.154 0.000 0.863 236 T HN 0.166 nan 8.240 nan 0.000 0.428 237 V N 1.099 120.943 119.914 -0.117 0.000 2.427 237 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 237 V C 2.391 178.468 176.094 -0.028 0.000 1.051 237 V CA 1.084 63.349 62.300 -0.060 0.000 1.048 237 V CB -0.597 31.222 31.823 -0.006 0.000 0.666 237 V HN 0.275 nan 8.190 nan 0.000 0.456 238 L N -0.173 121.052 121.223 0.004 0.000 2.056 238 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 238 L C 2.322 179.249 176.870 0.094 0.000 1.078 238 L CA 1.879 56.783 54.840 0.108 0.000 0.749 238 L CB -0.542 41.562 42.059 0.077 0.000 0.901 238 L HN 0.156 nan 8.230 nan 0.000 0.433 239 K N -0.807 119.576 120.400 -0.028 0.000 2.217 239 K HA 0.074 4.394 4.320 -0.000 0.000 0.202 239 K C 1.954 178.527 176.600 -0.045 0.000 1.051 239 K CA 1.052 57.326 56.287 -0.021 0.000 0.952 239 K CB -0.254 32.206 32.500 -0.067 0.000 0.736 239 K HN 0.347 nan 8.250 nan 0.000 0.453 240 A N 0.120 122.880 122.820 -0.101 0.000 1.872 240 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 240 A C 2.162 179.666 177.584 -0.133 0.000 1.187 240 A CA 1.550 53.529 52.037 -0.096 0.000 0.614 240 A CB -0.514 18.426 19.000 -0.100 0.000 0.826 240 A HN 0.414 nan 8.150 nan 0.000 0.442 241 Q N -1.734 117.950 119.800 -0.194 0.000 2.083 241 Q HA -0.011 4.329 4.340 -0.000 0.000 0.198 241 Q C -0.621 174.955 176.000 -0.705 0.000 0.969 241 Q CA 0.901 56.411 55.803 -0.489 0.000 0.838 241 Q CB 0.078 28.438 28.738 -0.631 0.000 0.900 241 Q HN 0.588 nan 8.270 nan 0.000 0.436 242 F N 0.526 120.467 119.950 -0.015 0.000 2.550 242 F HA 0.343 4.870 4.527 -0.000 0.000 0.348 242 F C -1.893 173.904 175.800 -0.004 0.000 1.219 242 F CA -2.133 55.862 58.000 -0.008 0.000 1.203 242 F CB 1.518 40.514 39.000 -0.007 0.000 1.436 242 F HN 0.065 nan 8.300 nan 0.000 0.541 243 P HA -0.073 nan 4.420 nan 0.000 0.231 243 P C 1.042 178.391 177.300 0.081 0.000 1.158 243 P CA 0.912 64.057 63.100 0.074 0.000 0.763 243 P CB 0.393 32.115 31.700 0.037 0.000 0.805 244 S N -0.902 114.861 115.700 0.104 0.000 2.503 244 S HA 0.071 4.541 4.470 -0.000 0.000 0.217 244 S C 0.953 175.593 174.600 0.068 0.000 0.999 244 S CA -0.066 58.181 58.200 0.078 0.000 0.914 244 S CB -0.066 63.181 63.200 0.078 0.000 0.782 244 S HN -0.025 nan 8.310 nan 0.000 0.520 245 V N 2.636 122.603 119.914 0.089 0.000 2.530 245 V HA 0.538 4.658 4.120 -0.000 0.000 0.282 245 V C 0.379 176.499 176.094 0.045 0.000 1.048 245 V CA -0.852 61.475 62.300 0.046 0.000 0.997 245 V CB 0.780 32.611 31.823 0.014 0.000 0.987 245 V HN 0.358 nan 8.190 nan 0.000 0.477 246 A N 5.178 128.015 122.820 0.028 0.000 2.327 246 A HA 0.685 5.005 4.320 -0.000 0.000 0.283 246 A C -0.424 177.181 177.584 0.035 0.000 1.127 246 A CA -0.375 51.682 52.037 0.032 0.000 0.810 246 A CB 0.811 19.827 19.000 0.028 0.000 1.066 246 A HN 0.659 nan 8.150 nan 0.000 0.492 247 V N 2.510 122.454 119.914 0.050 0.000 2.417 247 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 247 V C 0.090 176.221 176.094 0.063 0.000 1.024 247 V CA -0.440 61.886 62.300 0.043 0.000 0.861 247 V CB 1.310 33.163 31.823 0.049 0.000 0.985 247 V HN 1.007 nan 8.190 nan 0.000 0.436 248 E N 3.425 123.649 120.200 0.040 0.000 2.183 248 E HA 0.761 5.111 4.350 -0.000 0.000 0.271 248 E C -0.716 175.885 176.600 0.002 0.000 0.919 248 E CA -0.684 55.745 56.400 0.048 0.000 0.781 248 E CB 1.894 31.636 29.700 0.070 0.000 1.140 248 E HN 0.818 nan 8.360 nan 0.000 0.402 249 A N 3.037 125.853 122.820 -0.005 0.000 2.330 249 A HA 0.676 4.996 4.320 -0.000 0.000 0.327 249 A C -0.729 176.803 177.584 -0.086 0.000 1.155 249 A CA -0.453 51.555 52.037 -0.048 0.000 0.803 249 A CB 1.799 20.780 19.000 -0.032 0.000 1.208 249 A HN 0.455 nan 8.150 nan 0.000 0.477 250 S N 0.099 115.748 115.700 -0.085 0.000 2.588 250 S HA 0.787 5.257 4.470 -0.000 0.000 0.269 250 S C -0.548 173.983 174.600 -0.114 0.000 1.157 250 S CA 0.435 58.563 58.200 -0.121 0.000 0.824 250 S CB 1.619 64.793 63.200 -0.042 0.000 1.126 250 S HN 2.673 nan 8.310 nan 0.000 0.464 251 G N 0.679 109.392 108.800 -0.146 0.000 3.373 251 G HA2 0.441 4.401 3.960 -0.000 0.000 0.685 251 G HA3 0.441 4.401 3.960 -0.000 0.000 0.685 251 G C 0.862 175.675 174.900 -0.144 0.000 1.166 251 G CA 0.358 45.404 45.100 -0.091 0.000 1.063 251 G HN 2.111 nan 8.290 nan 0.000 0.481 252 G N 0.362 109.093 108.800 -0.116 0.000 2.176 252 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.252 252 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.252 252 G C 0.494 175.290 174.900 -0.174 0.000 1.024 252 G CA 0.595 45.643 45.100 -0.087 0.000 0.755 252 G HN 1.584 nan 8.290 nan 0.000 0.507 253 I N 1.710 122.090 120.570 -0.316 0.000 2.342 253 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 253 I C 1.016 177.032 176.117 -0.168 0.000 1.010 253 I CA 0.138 61.192 61.300 -0.410 0.000 1.308 253 I CB 1.379 39.001 38.000 -0.630 0.000 1.400 253 I HN 0.310 nan 8.210 nan 0.000 0.488 254 T N 2.486 116.993 114.554 -0.077 0.000 2.926 254 T HA 0.319 4.669 4.350 -0.000 0.000 0.289 254 T C 0.609 175.304 174.700 -0.007 0.000 1.054 254 T CA -0.841 61.242 62.100 -0.027 0.000 1.015 254 T CB 1.716 70.587 68.868 0.004 0.000 1.167 254 T HN 0.400 nan 8.240 nan 0.000 0.526 255 L N 0.841 122.064 121.223 0.000 0.000 2.043 255 L HA -0.004 4.336 4.340 -0.000 0.000 0.212 255 L C 2.038 178.922 176.870 0.024 0.000 1.075 255 L CA 2.400 57.246 54.840 0.011 0.000 0.752 255 L CB -1.096 40.970 42.059 0.012 0.000 0.891 255 L HN 0.959 nan 8.230 nan 0.000 0.432 256 D N -0.734 119.682 120.400 0.027 0.000 2.117 256 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 256 D C 1.696 178.027 176.300 0.052 0.000 0.982 256 D CA 1.342 55.362 54.000 0.034 0.000 0.828 256 D CB -0.126 40.691 40.800 0.029 0.000 0.967 256 D HN 0.662 nan 8.370 nan 0.000 0.464 257 N N -0.057 118.693 118.700 0.083 0.000 2.280 257 N HA -0.048 4.692 4.740 -0.000 0.000 0.192 257 N C 1.603 177.246 175.510 0.221 0.000 1.109 257 N CA -0.010 53.128 53.050 0.146 0.000 0.855 257 N CB -0.405 38.214 38.487 0.220 0.000 0.974 257 N HN 0.201 nan 8.380 nan 0.000 0.482 258 L N 1.411 122.716 121.223 0.137 0.000 2.021 258 L HA -0.006 4.334 4.340 -0.000 0.000 0.215 258 L C -0.917 175.995 176.870 0.070 0.000 1.074 258 L CA 2.120 57.021 54.840 0.101 0.000 0.760 258 L CB -1.599 40.464 42.059 0.007 0.000 0.889 258 L HN 0.052 nan 8.230 nan 0.000 0.433 259 P HA -0.206 nan 4.420 nan 0.000 0.217 259 P C 1.419 178.701 177.300 -0.031 0.000 1.148 259 P CA 1.561 64.656 63.100 -0.008 0.000 0.828 259 P CB -0.114 31.588 31.700 0.004 0.000 0.783 260 Q N -2.212 117.574 119.800 -0.022 0.000 2.224 260 Q HA -0.075 4.265 4.340 -0.000 0.000 0.203 260 Q C 1.423 177.314 176.000 -0.182 0.000 0.970 260 Q CA 1.087 56.809 55.803 -0.136 0.000 0.865 260 Q CB -0.422 28.170 28.738 -0.244 0.000 0.922 260 Q HN 0.332 nan 8.270 nan 0.000 0.445 261 F N -0.530 119.393 119.950 -0.045 0.000 2.743 261 F HA 0.052 4.579 4.527 -0.000 0.000 0.297 261 F C 0.851 176.525 175.800 -0.210 0.000 1.131 261 F CA -0.480 57.455 58.000 -0.108 0.000 1.426 261 F CB 0.325 39.210 39.000 -0.191 0.000 1.116 261 F HN -0.055 nan 8.300 nan 0.000 0.583 262 C N 1.426 120.594 119.300 -0.221 0.000 2.632 262 C HA 0.623 5.083 4.460 -0.000 0.000 0.415 262 C C 0.975 175.864 174.990 -0.167 0.000 1.332 262 C CA -0.301 58.350 59.018 -0.612 0.000 1.874 262 C CB -0.682 26.776 27.740 -0.471 0.000 2.596 262 C HN 0.579 nan 8.230 nan 0.000 0.590 263 G N 3.764 112.587 108.800 0.038 0.000 2.601 263 G HA2 0.544 4.504 3.960 -0.000 0.000 0.291 263 G HA3 0.544 4.504 3.960 -0.000 0.000 0.291 263 G C -2.414 172.653 174.900 0.277 0.000 1.456 263 G CA -0.497 44.635 45.100 0.054 0.000 0.804 263 G HN 0.270 nan 8.290 nan 0.000 0.499 264 P HA -0.061 nan 4.420 nan 0.000 0.222 264 P C 0.533 177.718 177.300 -0.192 0.000 1.147 264 P CA 1.218 64.234 63.100 -0.141 0.000 0.790 264 P CB 0.101 31.579 31.700 -0.370 0.000 0.780 265 H N -1.339 117.848 119.070 0.194 0.000 2.594 265 H HA 0.218 4.774 4.556 -0.000 0.000 0.279 265 H C 0.441 175.878 175.328 0.182 0.000 1.042 265 H CA -0.498 55.642 56.048 0.154 0.000 1.177 265 H CB 0.191 30.024 29.762 0.119 0.000 1.524 265 H HN 0.025 nan 8.280 nan 0.000 0.537 266 I N 1.360 122.158 120.570 0.379 0.000 2.339 266 I HA 0.066 4.236 4.170 -0.000 0.000 0.290 266 I C 0.236 176.646 176.117 0.489 0.000 0.994 266 I CA -0.263 61.279 61.300 0.404 0.000 1.191 266 I CB 1.721 39.955 38.000 0.388 0.000 1.343 266 I HN 0.248 nan 8.210 nan 0.000 0.458 267 D N 4.206 124.771 120.400 0.276 0.000 2.323 267 D HA 0.103 4.743 4.640 -0.000 0.000 0.218 267 D C 0.311 176.662 176.300 0.086 0.000 0.973 267 D CA 1.148 55.185 54.000 0.061 0.000 0.890 267 D CB 1.284 42.073 40.800 -0.019 0.000 1.011 267 D HN 0.218 nan 8.370 nan 0.000 0.499 268 V N 1.544 121.615 119.914 0.262 0.000 2.760 268 V HA 0.406 4.526 4.120 -0.000 0.000 0.309 268 V C -0.494 175.763 176.094 0.271 0.000 1.077 268 V CA -0.695 61.748 62.300 0.237 0.000 0.910 268 V CB 2.882 34.703 31.823 -0.004 0.000 1.008 268 V HN -0.092 nan 8.190 nan 0.000 0.424 269 I N 3.766 124.500 120.570 0.273 0.000 2.410 269 I HA 0.455 4.625 4.170 -0.000 0.000 0.286 269 I C 0.056 176.161 176.117 -0.021 0.000 1.009 269 I CA -0.159 61.148 61.300 0.012 0.000 1.111 269 I CB 2.093 39.969 38.000 -0.206 0.000 1.262 269 I HN 0.733 nan 8.210 nan 0.000 0.443 270 S N 6.753 122.416 115.700 -0.063 0.000 2.475 270 S HA 0.799 5.269 4.470 -0.000 0.000 0.298 270 S C -0.571 173.990 174.600 -0.066 0.000 1.119 270 S CA -0.838 57.332 58.200 -0.050 0.000 1.085 270 S CB 1.752 64.946 63.200 -0.010 0.000 1.028 270 S HN 0.540 nan 8.310 nan 0.000 0.489 271 M N 2.915 122.489 119.600 -0.043 0.000 2.106 271 M HA 0.382 4.862 4.480 -0.000 0.000 0.288 271 M C 1.214 177.500 176.300 -0.024 0.000 0.941 271 M CA -0.791 54.476 55.300 -0.055 0.000 0.934 271 M CB 2.093 34.659 32.600 -0.056 0.000 1.551 271 M HN 0.967 nan 8.290 nan 0.000 0.437 272 G N 2.734 111.519 108.800 -0.026 0.000 2.432 272 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 272 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 272 G C 1.208 176.103 174.900 -0.008 0.000 1.135 272 G CA 0.704 45.798 45.100 -0.010 0.000 0.767 272 G HN 0.675 nan 8.290 nan 0.000 0.550 273 M N 0.031 119.621 119.600 -0.017 0.000 2.267 273 M HA 0.043 4.523 4.480 -0.000 0.000 0.263 273 M C 2.383 178.683 176.300 0.001 0.000 1.063 273 M CA 0.850 56.144 55.300 -0.010 0.000 1.090 273 M CB -0.319 32.271 32.600 -0.017 0.000 1.392 273 M HN 0.190 nan 8.290 nan 0.000 0.422 274 L N -0.468 120.757 121.223 0.003 0.000 2.191 274 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 274 L C 2.476 179.359 176.870 0.022 0.000 1.103 274 L CA 1.675 56.522 54.840 0.013 0.000 0.769 274 L CB -0.919 41.148 42.059 0.014 0.000 0.908 274 L HN 0.481 nan 8.230 nan 0.000 0.438 275 T N -6.002 108.565 114.554 0.022 0.000 2.978 275 T HA 0.018 4.368 4.350 -0.000 0.000 0.248 275 T C 1.689 176.406 174.700 0.028 0.000 1.018 275 T CA -0.187 61.932 62.100 0.031 0.000 1.026 275 T CB 0.177 69.063 68.868 0.029 0.000 1.032 275 T HN 0.197 nan 8.240 nan 0.000 0.485 276 Q N 0.880 120.690 119.800 0.016 0.000 2.354 276 Q HA 0.422 4.762 4.340 -0.000 0.000 0.203 276 Q C 1.253 177.258 176.000 0.009 0.000 0.933 276 Q CA 0.827 56.637 55.803 0.011 0.000 0.901 276 Q CB 0.299 29.039 28.738 0.004 0.000 1.007 276 Q HN 0.644 nan 8.270 nan 0.000 0.495 277 A N 0.007 122.833 122.820 0.010 0.000 2.676 277 A HA 0.566 4.886 4.320 -0.000 0.000 0.258 277 A C -0.409 177.182 177.584 0.012 0.000 0.898 277 A CA -0.326 51.715 52.037 0.008 0.000 1.087 277 A CB 0.536 19.537 19.000 0.002 0.000 1.214 277 A HN 0.123 nan 8.150 nan 0.000 0.474 278 A N 1.559 124.391 122.820 0.020 0.000 2.253 278 A HA 0.695 5.015 4.320 -0.000 0.000 0.316 278 A C -2.591 175.010 177.584 0.029 0.000 1.327 278 A CA -1.305 50.747 52.037 0.026 0.000 0.917 278 A CB -0.229 18.793 19.000 0.035 0.000 1.162 278 A HN 0.259 nan 8.150 nan 0.000 0.535 279 P HA 0.320 nan 4.420 nan 0.000 0.268 279 P C 0.208 177.528 177.300 0.034 0.000 1.205 279 P CA 0.040 63.152 63.100 0.020 0.000 0.771 279 P CB 0.764 32.471 31.700 0.011 0.000 0.858 280 A N 3.638 126.481 122.820 0.040 0.000 2.483 280 A HA 0.212 4.532 4.320 -0.000 0.000 0.238 280 A C 0.315 177.929 177.584 0.051 0.000 1.070 280 A CA -0.236 51.842 52.037 0.069 0.000 0.770 280 A CB -0.352 18.691 19.000 0.071 0.000 1.008 280 A HN 0.542 nan 8.150 nan 0.000 0.497 281 L N 0.909 122.174 121.223 0.069 0.000 2.453 281 L HA 0.207 4.546 4.340 -0.000 0.000 0.261 281 L C 0.182 176.986 176.870 -0.110 0.000 1.179 281 L CA -0.542 54.256 54.840 -0.071 0.000 0.813 281 L CB 0.552 42.500 42.059 -0.185 0.000 1.110 281 L HN 0.713 nan 8.230 nan 0.000 0.466 282 D N 1.276 121.540 120.400 -0.227 0.000 2.347 282 D HA 0.348 4.988 4.640 -0.000 0.000 0.235 282 D C -1.104 175.043 176.300 -0.255 0.000 1.149 282 D CA 0.058 53.980 54.000 -0.129 0.000 0.850 282 D CB 0.211 40.966 40.800 -0.075 0.000 1.061 282 D HN 0.083 nan 8.370 nan 0.000 0.487 283 F N 1.307 121.335 119.950 0.131 0.000 2.546 283 F HA 0.449 4.976 4.527 -0.000 0.000 0.320 283 F C 0.718 176.629 175.800 0.185 0.000 1.076 283 F CA -0.787 57.317 58.000 0.173 0.000 0.928 283 F CB 2.008 41.123 39.000 0.192 0.000 1.189 283 F HN 0.209 nan 8.300 nan 0.000 0.465 284 S N 2.127 118.094 115.700 0.445 0.000 2.599 284 S HA 0.820 5.290 4.470 -0.000 0.000 0.287 284 S C -1.732 173.105 174.600 0.396 0.000 1.105 284 S CA -0.786 57.628 58.200 0.357 0.000 0.899 284 S CB 2.079 65.442 63.200 0.273 0.000 1.100 284 S HN 0.592 nan 8.310 nan 0.000 0.482 285 L N 1.734 123.150 121.223 0.322 0.000 2.343 285 L HA 0.608 4.948 4.340 -0.000 0.000 0.278 285 L C -1.139 175.895 176.870 0.274 0.000 0.996 285 L CA -0.232 54.783 54.840 0.292 0.000 0.831 285 L CB 1.245 43.459 42.059 0.258 0.000 1.232 285 L HN 0.719 nan 8.230 nan 0.000 0.413 286 K N 6.231 126.832 120.400 0.336 0.000 2.394 286 K HA 0.361 4.681 4.320 -0.000 0.000 0.260 286 K C -0.791 175.999 176.600 0.317 0.000 0.967 286 K CA -0.765 55.713 56.287 0.318 0.000 0.855 286 K CB 2.256 34.989 32.500 0.387 0.000 1.101 286 K HN 0.605 nan 8.250 nan 0.000 0.433 287 L N 4.808 126.156 121.223 0.208 0.000 2.499 287 L HA 0.089 4.429 4.340 -0.000 0.000 0.273 287 L C -0.201 176.812 176.870 0.239 0.000 1.195 287 L CA 0.132 55.056 54.840 0.140 0.000 0.882 287 L CB -0.031 42.068 42.059 0.067 0.000 1.133 287 L HN 0.517 nan 8.230 nan 0.000 0.483 288 F N 0.000 119.994 119.950 0.073 0.000 2.286 288 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 288 F CA 0.000 58.044 58.000 0.073 0.000 1.383 288 F CB 0.000 39.060 39.000 0.099 0.000 1.145 288 F HN 0.000 nan 8.300 nan 0.000 0.574