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 1xdu_1_A DATA FIRST_RESID 10 DATA SEQUENCE LEPTDQDLDV LLKNLGNLVT PXALRVAATL RLVDHLLAGA DTLAGLADRT DATA SEQUENCE DTHPQALSRL VRHLTVVGVL EGGEKXGRPL RPTRLGXLLA DGHPAQQRAW DATA SEQUENCE LDLNGAVSHA DLAFTGLLDV VRTGRPAYAG RYGRPFWEDL SADVALADSF DATA SEQUENCE DALXSCDEDL AYEAPADAYD WSAVRHVLDV GGGNGGXLAA IALRAPHLRG DATA SEQUENCE TLVELAGPAE RARRRFADAG LADRVTVAEG DFFKPLPVTA DVVLLSFVLL DATA SEQUENCE NWSDEDALTI LRGCVRALEP GGRLLVLDRX XXXXXXADRF FSTLLDLRXL DATA SEQUENCE TFXGGRVRTR DEVVDLAGSA GLALASERTS GSTTLPFDFS ILEFTAVS 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.869 176.870 -0.002 0.000 1.165 10 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 10 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 11 E N 4.238 124.436 120.200 -0.002 0.000 2.255 11 E HA 0.382 4.732 4.350 0.000 0.000 0.256 11 E C -2.337 174.262 176.600 -0.003 0.000 0.887 11 E CA -1.488 54.911 56.400 -0.002 0.000 0.782 11 E CB 2.621 32.320 29.700 -0.002 0.000 1.214 11 E HN 0.270 nan 8.360 nan 0.000 0.417 12 P HA -0.067 nan 4.420 nan 0.000 0.261 12 P C 0.179 177.477 177.300 -0.004 0.000 1.173 12 P CA 0.260 63.358 63.100 -0.003 0.000 0.760 12 P CB 0.313 32.011 31.700 -0.003 0.000 0.783 13 T N -0.866 113.685 114.554 -0.005 0.000 2.810 13 T HA 0.162 4.512 4.350 0.000 0.000 0.277 13 T C 0.854 175.551 174.700 -0.005 0.000 0.973 13 T CA -0.421 61.676 62.100 -0.005 0.000 0.949 13 T CB 0.756 69.620 68.868 -0.006 0.000 1.075 13 T HN 0.145 nan 8.240 nan 0.000 0.537 14 D N -0.273 120.124 120.400 -0.005 0.000 2.183 14 D HA -0.020 4.620 4.640 0.000 0.000 0.203 14 D C 2.243 178.540 176.300 -0.006 0.000 0.969 14 D CA 1.157 55.154 54.000 -0.005 0.000 0.842 14 D CB -0.229 40.568 40.800 -0.004 0.000 0.957 14 D HN 0.635 nan 8.370 nan 0.000 0.484 15 Q N 0.278 120.073 119.800 -0.008 0.000 2.119 15 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 15 Q C 1.561 177.555 176.000 -0.011 0.000 0.972 15 Q CA 0.957 56.754 55.803 -0.010 0.000 0.847 15 Q CB 0.135 28.866 28.738 -0.011 0.000 0.903 15 Q HN 0.315 nan 8.270 nan 0.000 0.433 16 D N 0.350 120.745 120.400 -0.009 0.000 2.123 16 D HA -0.179 4.461 4.640 0.000 0.000 0.196 16 D C 1.871 178.166 176.300 -0.008 0.000 0.992 16 D CA 0.971 54.965 54.000 -0.009 0.000 0.833 16 D CB 0.038 40.834 40.800 -0.007 0.000 0.954 16 D HN 0.155 nan 8.370 nan 0.000 0.455 17 L N 1.299 122.518 121.223 -0.006 0.000 2.056 17 L HA -0.127 4.213 4.340 0.000 0.000 0.207 17 L C 1.720 178.588 176.870 -0.004 0.000 1.078 17 L CA 1.733 56.570 54.840 -0.004 0.000 0.749 17 L CB -0.563 41.495 42.059 -0.002 0.000 0.901 17 L HN -0.186 nan 8.230 nan 0.000 0.433 18 D N -1.208 119.188 120.400 -0.006 0.000 2.123 18 D HA -0.194 4.446 4.640 0.000 0.000 0.196 18 D C 2.167 178.461 176.300 -0.009 0.000 0.992 18 D CA 1.463 55.459 54.000 -0.006 0.000 0.833 18 D CB 0.068 40.863 40.800 -0.009 0.000 0.954 18 D HN 0.224 nan 8.370 nan 0.000 0.455 19 V N 0.150 120.057 119.914 -0.012 0.000 2.548 19 V HA -0.148 3.972 4.120 0.000 0.000 0.249 19 V C 2.253 178.339 176.094 -0.012 0.000 1.055 19 V CA 0.957 63.247 62.300 -0.017 0.000 1.065 19 V CB -0.266 31.544 31.823 -0.021 0.000 0.681 19 V HN 0.255 nan 8.190 nan 0.000 0.462 20 L N -0.534 120.685 121.223 -0.008 0.000 2.072 20 L HA -0.065 4.276 4.340 0.000 0.000 0.205 20 L C 2.120 178.991 176.870 0.001 0.000 1.079 20 L CA 1.863 56.701 54.840 -0.004 0.000 0.752 20 L CB -0.375 41.682 42.059 -0.002 0.000 0.906 20 L HN 0.190 nan 8.230 nan 0.000 0.436 21 L N -0.883 120.341 121.223 0.003 0.000 2.044 21 L HA -0.149 4.191 4.340 0.000 0.000 0.205 21 L C 2.471 179.350 176.870 0.015 0.000 1.075 21 L CA 1.216 56.062 54.840 0.009 0.000 0.747 21 L CB -0.641 41.424 42.059 0.009 0.000 0.903 21 L HN 0.164 nan 8.230 nan 0.000 0.435 22 K N -0.542 119.863 120.400 0.008 0.000 2.228 22 K HA -0.056 4.264 4.320 0.000 0.000 0.202 22 K C 1.305 177.908 176.600 0.006 0.000 1.051 22 K CA 1.052 57.344 56.287 0.010 0.000 0.960 22 K CB 0.073 32.570 32.500 -0.005 0.000 0.743 22 K HN 0.477 nan 8.250 nan 0.000 0.458 23 N N -0.149 118.549 118.700 -0.003 0.000 3.490 23 N HA 0.047 4.787 4.740 0.000 0.000 0.213 23 N C 1.639 177.145 175.510 -0.008 0.000 1.237 23 N CA -0.146 52.897 53.050 -0.012 0.000 1.142 23 N CB 0.004 38.472 38.487 -0.032 0.000 1.246 23 N HN -0.175 nan 8.380 nan 0.000 0.684 24 L N 0.669 121.885 121.223 -0.011 0.000 2.081 24 L HA -0.060 4.280 4.340 0.000 0.000 0.212 24 L C 1.884 178.754 176.870 -0.001 0.000 1.080 24 L CA 1.736 56.572 54.840 -0.006 0.000 0.754 24 L CB -0.447 41.608 42.059 -0.006 0.000 0.893 24 L HN 0.494 nan 8.230 nan 0.000 0.433 25 G N -1.452 107.349 108.800 0.001 0.000 3.502 25 G HA2 -0.019 3.941 3.960 0.000 0.000 0.267 25 G HA3 -0.019 3.941 3.960 0.000 0.000 0.267 25 G C 0.227 175.132 174.900 0.008 0.000 1.090 25 G CA -0.382 44.721 45.100 0.005 0.000 0.795 25 G HN 0.325 nan 8.290 nan 0.000 0.535 26 N N 0.734 119.441 118.700 0.012 0.000 2.469 26 N HA 0.231 4.971 4.740 0.000 0.000 0.239 26 N C 0.885 176.408 175.510 0.022 0.000 1.053 26 N CA -0.545 52.518 53.050 0.022 0.000 0.937 26 N CB 0.867 39.374 38.487 0.035 0.000 1.163 26 N HN 0.024 nan 8.380 nan 0.000 0.509 27 L N 4.780 126.013 121.223 0.016 0.000 2.375 27 L HA 0.090 4.430 4.340 0.000 0.000 0.215 27 L C 1.675 178.552 176.870 0.012 0.000 1.108 27 L CA 0.715 55.563 54.840 0.014 0.000 0.830 27 L CB 0.250 42.316 42.059 0.011 0.000 0.959 27 L HN 0.419 nan 8.230 nan 0.000 0.457 28 V N -0.902 119.012 119.914 -0.001 0.000 2.358 28 V HA -0.256 3.864 4.120 0.000 0.000 0.246 28 V C 2.385 178.469 176.094 -0.017 0.000 1.047 28 V CA 2.258 64.530 62.300 -0.045 0.000 1.035 28 V CB -1.057 30.696 31.823 -0.117 0.000 0.658 28 V HN 0.472 nan 8.190 nan 0.000 0.452 29 T N 0.667 115.273 114.554 0.088 0.000 2.737 29 T HA -0.025 4.325 4.350 0.000 0.000 0.265 29 T C -1.053 173.719 174.700 0.121 0.000 1.038 29 T CA 0.842 63.072 62.100 0.216 0.000 1.144 29 T CB -1.175 67.830 68.868 0.228 0.000 0.866 29 T HN 0.452 nan 8.240 nan 0.000 0.434 33 L N 0.789 122.069 121.223 0.094 0.000 2.141 33 L HA 0.035 4.375 4.340 0.000 0.000 0.209 33 L C 2.415 179.337 176.870 0.086 0.000 1.094 33 L CA 1.871 56.761 54.840 0.083 0.000 0.763 33 L CB -0.997 41.107 42.059 0.075 0.000 0.908 33 L HN 0.481 nan 8.230 nan 0.000 0.437 34 R N -1.271 119.284 120.500 0.090 0.000 2.073 34 R HA -0.066 4.274 4.340 0.000 0.000 0.229 34 R C 2.208 178.560 176.300 0.087 0.000 1.120 34 R CA 0.767 56.926 56.100 0.098 0.000 0.967 34 R CB -0.194 30.171 30.300 0.108 0.000 0.862 34 R HN 0.132 nan 8.270 nan 0.000 0.436 35 V N 1.098 121.058 119.914 0.077 0.000 2.407 35 V HA -0.233 3.887 4.120 0.000 0.000 0.248 35 V C 2.362 178.499 176.094 0.072 0.000 1.055 35 V CA 1.968 64.310 62.300 0.069 0.000 1.049 35 V CB -0.606 31.252 31.823 0.059 0.000 0.662 35 V HN 0.398 nan 8.190 nan 0.000 0.455 36 A N -0.019 122.846 122.820 0.075 0.000 1.898 36 A HA -0.025 4.295 4.320 0.000 0.000 0.216 36 A C 2.419 180.049 177.584 0.077 0.000 1.181 36 A CA 1.827 53.909 52.037 0.075 0.000 0.620 36 A CB -0.695 18.348 19.000 0.071 0.000 0.819 36 A HN 0.542 nan 8.150 nan 0.000 0.442 37 A N -0.988 121.878 122.820 0.076 0.000 1.930 37 A HA -0.051 4.270 4.320 0.000 0.000 0.217 37 A C 2.277 179.904 177.584 0.071 0.000 1.175 37 A CA 2.195 54.277 52.037 0.074 0.000 0.627 37 A CB -1.155 17.896 19.000 0.085 0.000 0.815 37 A HN 0.417 nan 8.150 nan 0.000 0.443 38 T N 0.579 115.177 114.554 0.074 0.000 2.777 38 T HA -0.045 4.305 4.350 0.000 0.000 0.266 38 T C 1.472 176.217 174.700 0.074 0.000 1.040 38 T CA 1.482 63.622 62.100 0.067 0.000 1.141 38 T CB -0.345 68.563 68.868 0.066 0.000 0.868 38 T HN 0.386 nan 8.240 nan 0.000 0.444 39 L N 0.374 121.650 121.223 0.088 0.000 2.599 39 L HA 0.296 4.636 4.340 0.000 0.000 0.230 39 L C 0.533 177.522 176.870 0.198 0.000 1.141 39 L CA 0.046 54.958 54.840 0.119 0.000 0.877 39 L CB -0.484 41.633 42.059 0.095 0.000 1.009 39 L HN 0.140 nan 8.230 nan 0.000 0.447 40 R N -1.060 119.516 120.500 0.128 0.000 3.336 40 R HA -0.208 4.132 4.340 0.000 0.000 0.260 40 R C 0.955 177.344 176.300 0.148 0.000 1.032 40 R CA -0.033 56.106 56.100 0.064 0.000 0.693 40 R CB -1.889 28.370 30.300 -0.068 0.000 1.134 40 R HN 0.208 nan 8.270 nan 0.000 0.433 41 L N -0.010 121.310 121.223 0.161 0.000 2.027 41 L HA -0.100 4.240 4.340 0.000 0.000 0.206 41 L C 2.343 179.284 176.870 0.119 0.000 1.074 41 L CA 1.795 56.737 54.840 0.170 0.000 0.745 41 L CB -0.319 41.803 42.059 0.106 0.000 0.898 41 L HN 0.266 nan 8.230 nan 0.000 0.433 42 V N -0.328 119.626 119.914 0.067 0.000 2.343 42 V HA -0.287 3.833 4.120 0.000 0.000 0.247 42 V C 2.178 178.287 176.094 0.025 0.000 1.051 42 V CA 1.797 64.123 62.300 0.043 0.000 1.036 42 V CB -0.574 31.268 31.823 0.031 0.000 0.654 42 V HN 0.435 nan 8.190 nan 0.000 0.451 43 D N -0.776 119.613 120.400 -0.019 0.000 2.117 43 D HA -0.176 4.464 4.640 0.000 0.000 0.197 43 D C 2.015 178.270 176.300 -0.075 0.000 0.987 43 D CA 1.609 55.561 54.000 -0.080 0.000 0.829 43 D CB -0.368 40.327 40.800 -0.175 0.000 0.961 43 D HN 0.607 nan 8.370 nan 0.000 0.460 44 H N -0.328 118.753 119.070 0.019 0.000 2.491 44 H HA 0.069 4.625 4.556 -0.000 0.000 0.290 44 H C 2.088 177.425 175.328 0.014 0.000 1.050 44 H CA 0.377 56.434 56.048 0.016 0.000 1.309 44 H CB 0.168 29.939 29.762 0.016 0.000 1.392 44 H HN 0.077 nan 8.280 nan 0.000 0.554 45 L N -0.355 120.941 121.223 0.121 0.000 2.162 45 L HA -0.065 4.275 4.340 0.000 0.000 0.205 45 L C 1.701 178.601 176.870 0.050 0.000 1.086 45 L CA 0.561 55.446 54.840 0.074 0.000 0.778 45 L CB -0.014 42.080 42.059 0.057 0.000 0.928 45 L HN 0.281 nan 8.230 nan 0.000 0.446 46 L N -0.349 120.897 121.223 0.038 0.000 2.313 46 L HA -0.010 4.330 4.340 0.000 0.000 0.214 46 L C 2.043 178.928 176.870 0.024 0.000 1.119 46 L CA 0.370 55.225 54.840 0.025 0.000 0.809 46 L CB -0.365 41.705 42.059 0.018 0.000 0.933 46 L HN 0.155 nan 8.230 nan 0.000 0.449 47 A N -0.386 122.452 122.820 0.031 0.000 2.476 47 A HA 0.450 4.770 4.320 0.000 0.000 0.263 47 A C 1.562 179.170 177.584 0.040 0.000 1.342 47 A CA 0.577 52.633 52.037 0.031 0.000 0.926 47 A CB -0.594 18.425 19.000 0.032 0.000 1.019 47 A HN 0.488 nan 8.150 nan 0.000 0.515 48 G N -1.630 107.192 108.800 0.036 0.000 2.234 48 G HA2 0.062 4.022 3.960 0.000 0.000 0.235 48 G HA3 0.062 4.022 3.960 0.000 0.000 0.235 48 G C 0.564 175.484 174.900 0.033 0.000 0.997 48 G CA 0.014 45.132 45.100 0.031 0.000 0.623 48 G HN 1.687 nan 8.290 nan 0.000 0.514 49 A N 0.642 123.490 122.820 0.048 0.000 2.488 49 A HA 0.568 4.888 4.320 0.000 0.000 0.249 49 A C 0.940 178.544 177.584 0.033 0.000 1.083 49 A CA 1.448 53.509 52.037 0.041 0.000 0.768 49 A CB 0.193 19.228 19.000 0.058 0.000 1.017 49 A HN 1.063 nan 8.150 nan 0.000 0.496 50 D N -0.480 119.932 120.400 0.020 0.000 1.979 50 D HA 0.020 4.660 4.640 0.000 0.000 0.399 50 D C 0.517 176.823 176.300 0.010 0.000 1.016 50 D CA 0.600 54.610 54.000 0.017 0.000 0.928 50 D CB -0.795 40.014 40.800 0.015 0.000 1.739 50 D HN 0.572 nan 8.370 nan 0.000 0.537 51 T N -0.343 114.214 114.554 0.005 0.000 2.900 51 T HA 0.244 4.594 4.350 0.000 0.000 0.307 51 T C 1.207 175.905 174.700 -0.004 0.000 1.065 51 T CA -0.599 61.501 62.100 -0.001 0.000 1.105 51 T CB 1.610 70.475 68.868 -0.005 0.000 0.979 51 T HN 0.095 nan 8.240 nan 0.000 0.544 52 L N 2.053 123.271 121.223 -0.007 0.000 2.044 52 L HA 0.178 4.518 4.340 0.000 0.000 0.205 52 L C 2.724 179.581 176.870 -0.022 0.000 1.075 52 L CA 2.098 56.931 54.840 -0.011 0.000 0.747 52 L CB -1.322 40.731 42.059 -0.010 0.000 0.903 52 L HN 0.910 nan 8.230 nan 0.000 0.435 53 A N -0.410 122.395 122.820 -0.026 0.000 1.972 53 A HA -0.083 4.237 4.320 0.000 0.000 0.219 53 A C 2.298 179.862 177.584 -0.033 0.000 1.169 53 A CA 1.526 53.543 52.037 -0.034 0.000 0.635 53 A CB -1.597 17.384 19.000 -0.031 0.000 0.810 53 A HN 0.558 nan 8.150 nan 0.000 0.446 54 G N -0.441 108.343 108.800 -0.026 0.000 2.421 54 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 54 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 54 G C 1.534 176.407 174.900 -0.045 0.000 1.171 54 G CA 0.901 45.985 45.100 -0.027 0.000 0.775 54 G HN 0.393 nan 8.290 nan 0.000 0.543 55 L N 0.609 121.808 121.223 -0.040 0.000 2.083 55 L HA -0.031 4.309 4.340 0.000 0.000 0.209 55 L C 3.223 180.040 176.870 -0.087 0.000 1.083 55 L CA 1.497 56.300 54.840 -0.060 0.000 0.752 55 L CB -0.438 41.608 42.059 -0.021 0.000 0.899 55 L HN 0.350 nan 8.230 nan 0.000 0.433 56 A N -0.635 122.149 122.820 -0.059 0.000 1.969 56 A HA -0.263 4.057 4.320 0.000 0.000 0.218 56 A C 1.892 179.437 177.584 -0.065 0.000 1.169 56 A CA 1.793 53.798 52.037 -0.054 0.000 0.635 56 A CB -0.454 18.519 19.000 -0.046 0.000 0.810 56 A HN 0.500 nan 8.150 nan 0.000 0.445 57 D N -0.331 120.027 120.400 -0.069 0.000 2.123 57 D HA -0.092 4.548 4.640 0.000 0.000 0.200 57 D C 1.919 178.164 176.300 -0.092 0.000 0.976 57 D CA 1.026 54.988 54.000 -0.063 0.000 0.831 57 D CB -0.124 40.648 40.800 -0.048 0.000 0.974 57 D HN 0.394 nan 8.370 nan 0.000 0.469 58 R N -0.988 119.419 120.500 -0.155 0.000 2.323 58 R HA 0.121 4.461 4.340 0.000 0.000 0.198 58 R C 1.315 177.396 176.300 -0.365 0.000 0.988 58 R CA 1.273 57.218 56.100 -0.259 0.000 1.041 58 R CB 0.088 30.170 30.300 -0.364 0.000 0.926 58 R HN 0.260 nan 8.270 nan 0.000 0.476 59 T N -3.843 110.573 114.554 -0.229 0.000 3.043 59 T HA 0.094 4.444 4.350 0.000 0.000 0.272 59 T C 0.015 174.687 174.700 -0.047 0.000 0.990 59 T CA -0.493 61.527 62.100 -0.134 0.000 0.897 59 T CB 0.298 69.105 68.868 -0.101 0.000 1.111 59 T HN -0.027 nan 8.240 nan 0.000 0.529 60 D N 2.639 123.014 120.400 -0.043 0.000 2.708 60 D HA -0.128 4.512 4.640 0.000 0.000 0.236 60 D C 0.185 176.491 176.300 0.010 0.000 1.146 60 D CA 1.599 55.592 54.000 -0.011 0.000 0.662 60 D CB -1.612 39.187 40.800 -0.002 0.000 1.059 60 D HN 0.785 nan 8.370 nan 0.000 0.428 61 T N -3.279 111.281 114.554 0.010 0.000 2.948 61 T HA 0.315 4.665 4.350 0.000 0.000 0.285 61 T C 0.167 174.911 174.700 0.074 0.000 1.019 61 T CA -0.821 61.306 62.100 0.045 0.000 1.013 61 T CB 2.386 71.276 68.868 0.036 0.000 1.117 61 T HN 0.187 nan 8.240 nan 0.000 0.533 62 H N 1.902 120.969 119.070 -0.005 0.000 2.975 62 H HA 0.116 4.672 4.556 0.000 0.000 0.303 62 H C -1.708 173.618 175.328 -0.004 0.000 1.023 62 H CA -1.638 54.407 56.048 -0.004 0.000 1.473 62 H CB 1.037 30.798 29.762 -0.002 0.000 1.498 62 H HN 0.370 nan 8.280 nan 0.000 0.549 63 P HA -0.219 nan 4.420 nan 0.000 0.216 63 P C 1.492 178.716 177.300 -0.126 0.000 1.157 63 P CA 1.389 64.389 63.100 -0.166 0.000 0.880 63 P CB 0.183 31.764 31.700 -0.198 0.000 0.791 64 Q N -1.121 118.552 119.800 -0.212 0.000 2.083 64 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 64 Q C 2.112 178.167 176.000 0.092 0.000 0.969 64 Q CA 1.461 57.244 55.803 -0.033 0.000 0.838 64 Q CB -0.542 28.193 28.738 -0.006 0.000 0.900 64 Q HN 0.083 nan 8.270 nan 0.000 0.436 65 A N 0.636 123.604 122.820 0.246 0.000 1.933 65 A HA -0.174 4.146 4.320 0.000 0.000 0.218 65 A C 1.936 179.577 177.584 0.095 0.000 1.175 65 A CA 1.124 53.265 52.037 0.174 0.000 0.628 65 A CB -0.592 18.518 19.000 0.183 0.000 0.814 65 A HN 0.455 nan 8.150 nan 0.000 0.444 66 L N 0.650 121.921 121.223 0.080 0.000 2.093 66 L HA -0.112 4.228 4.340 0.000 0.000 0.208 66 L C 2.726 179.619 176.870 0.038 0.000 1.085 66 L CA 2.556 57.425 54.840 0.048 0.000 0.755 66 L CB -0.603 41.473 42.059 0.028 0.000 0.904 66 L HN 0.495 nan 8.230 nan 0.000 0.435 67 S N -0.539 115.179 115.700 0.029 0.000 2.382 67 S HA -0.233 4.237 4.470 0.000 0.000 0.228 67 S C 2.134 176.758 174.600 0.039 0.000 1.027 67 S CA 1.274 59.489 58.200 0.025 0.000 0.991 67 S CB -0.504 62.703 63.200 0.012 0.000 0.823 67 S HN 0.571 nan 8.310 nan 0.000 0.469 68 R N 0.216 120.744 120.500 0.047 0.000 2.119 68 R HA 0.253 4.593 4.340 0.000 0.000 0.222 68 R C 2.402 178.742 176.300 0.067 0.000 1.088 68 R CA 0.994 57.125 56.100 0.052 0.000 0.984 68 R CB -0.555 29.771 30.300 0.045 0.000 0.884 68 R HN 0.434 nan 8.270 nan 0.000 0.447 69 L N 0.541 121.801 121.223 0.061 0.000 2.093 69 L HA -0.101 4.239 4.340 0.000 0.000 0.208 69 L C 1.847 178.778 176.870 0.102 0.000 1.085 69 L CA 1.508 56.394 54.840 0.076 0.000 0.755 69 L CB -0.037 42.058 42.059 0.059 0.000 0.904 69 L HN -0.093 nan 8.230 nan 0.000 0.435 70 V N -0.236 119.722 119.914 0.073 0.000 2.591 70 V HA -0.134 3.986 4.120 0.000 0.000 0.249 70 V C 2.721 178.850 176.094 0.057 0.000 1.053 70 V CA 1.356 63.692 62.300 0.060 0.000 1.068 70 V CB -0.699 31.148 31.823 0.040 0.000 0.689 70 V HN 0.421 nan 8.190 nan 0.000 0.462 71 R N -0.524 120.014 120.500 0.063 0.000 2.083 71 R HA -0.191 4.149 4.340 0.000 0.000 0.237 71 R C 2.332 178.674 176.300 0.069 0.000 1.137 71 R CA 1.800 57.934 56.100 0.057 0.000 0.951 71 R CB -0.716 29.619 30.300 0.059 0.000 0.851 71 R HN 0.640 nan 8.270 nan 0.000 0.434 72 H N 0.894 119.971 119.070 0.012 0.000 2.363 72 H HA -0.000 4.556 4.556 0.000 0.000 0.301 72 H C 2.133 177.468 175.328 0.011 0.000 1.074 72 H CA 1.135 57.190 56.048 0.011 0.000 1.354 72 H CB 0.097 29.867 29.762 0.013 0.000 1.397 72 H HN 0.112 nan 8.280 nan 0.000 0.516 73 L N 0.194 121.445 121.223 0.046 0.000 2.083 73 L HA -0.155 4.185 4.340 0.000 0.000 0.209 73 L C 2.721 179.560 176.870 -0.051 0.000 1.083 73 L CA 1.513 56.349 54.840 -0.006 0.000 0.752 73 L CB -0.518 41.572 42.059 0.052 0.000 0.899 73 L HN 0.257 nan 8.230 nan 0.000 0.433 74 T N -0.637 113.900 114.554 -0.029 0.000 2.684 74 T HA -0.184 4.166 4.350 0.000 0.000 0.267 74 T C 1.980 176.643 174.700 -0.062 0.000 1.036 74 T CA 1.483 63.564 62.100 -0.032 0.000 1.148 74 T CB -0.255 68.605 68.868 -0.012 0.000 0.863 74 T HN 0.059 nan 8.240 nan 0.000 0.436 75 V N 2.025 121.882 119.914 -0.095 0.000 2.407 75 V HA -0.126 3.994 4.120 0.000 0.000 0.248 75 V C 2.620 178.631 176.094 -0.138 0.000 1.055 75 V CA 1.752 63.986 62.300 -0.111 0.000 1.049 75 V CB -0.670 31.077 31.823 -0.127 0.000 0.662 75 V HN 0.574 nan 8.190 nan 0.000 0.455 76 V N -1.546 118.248 119.914 -0.200 0.000 3.573 76 V HA 0.489 4.609 4.120 0.000 0.000 0.270 76 V C 1.399 177.437 176.094 -0.094 0.000 1.221 76 V CA 0.677 62.878 62.300 -0.165 0.000 1.163 76 V CB -0.685 31.006 31.823 -0.220 0.000 0.847 76 V HN 0.740 nan 8.190 nan 0.000 0.468 77 G N -0.236 108.519 108.800 -0.075 0.000 2.171 77 G HA2 -0.207 3.753 3.960 0.000 0.000 0.238 77 G HA3 -0.207 3.753 3.960 0.000 0.000 0.238 77 G C 0.282 175.160 174.900 -0.036 0.000 1.039 77 G CA 0.315 45.386 45.100 -0.047 0.000 0.759 77 G HN 0.600 nan 8.290 nan 0.000 0.501 78 V N -0.564 119.330 119.914 -0.033 0.000 2.492 78 V HA 0.376 4.496 4.120 0.000 0.000 0.241 78 V C 1.663 177.753 176.094 -0.006 0.000 1.041 78 V CA 1.699 63.990 62.300 -0.016 0.000 1.057 78 V CB -0.056 31.765 31.823 -0.004 0.000 0.711 78 V HN 0.423 nan 8.190 nan 0.000 0.468 79 L N 0.016 121.235 121.223 -0.006 0.000 2.260 79 L HA 0.704 5.044 4.340 0.000 0.000 0.265 79 L C -0.531 176.337 176.870 -0.004 0.000 1.015 79 L CA -0.556 54.286 54.840 0.002 0.000 0.826 79 L CB 1.829 43.896 42.059 0.012 0.000 1.373 79 L HN 0.337 nan 8.230 nan 0.000 0.450 80 E N -0.421 119.780 120.200 0.001 0.000 2.388 80 E HA 0.584 4.934 4.350 0.000 0.000 0.281 80 E C -0.648 175.954 176.600 0.004 0.000 1.046 80 E CA -0.242 56.157 56.400 -0.001 0.000 0.825 80 E CB 2.116 31.814 29.700 -0.003 0.000 1.243 80 E HN 0.865 nan 8.360 nan 0.000 0.438 81 G N 0.487 109.288 108.800 0.002 0.000 2.582 81 G HA2 0.289 4.249 3.960 0.000 0.000 0.222 81 G HA3 0.289 4.249 3.960 0.000 0.000 0.222 81 G C 0.704 175.607 174.900 0.005 0.000 1.311 81 G CA 0.525 45.627 45.100 0.004 0.000 0.915 81 G HN 1.947 nan 8.290 nan 0.000 0.528 82 G N -0.878 107.925 108.800 0.005 0.000 2.153 82 G HA2 -0.197 3.763 3.960 0.000 0.000 0.252 82 G HA3 -0.197 3.763 3.960 0.000 0.000 0.252 82 G C 1.036 175.938 174.900 0.004 0.000 0.994 82 G CA 1.489 46.592 45.100 0.005 0.000 0.698 82 G HN 1.551 nan 8.290 nan 0.000 0.521 83 E N 0.155 120.356 120.200 0.003 0.000 2.330 83 E HA -0.323 4.027 4.350 0.000 0.000 0.239 83 E C 1.332 177.933 176.600 0.003 0.000 1.097 83 E CA 2.583 58.984 56.400 0.002 0.000 1.031 83 E CB -0.181 29.519 29.700 0.002 0.000 0.885 83 E HN 1.330 nan 8.360 nan 0.000 0.479 87 R N 1.026 121.528 120.500 0.002 0.000 2.924 87 R HA 0.389 4.729 4.340 0.000 0.000 0.272 87 R C -2.184 174.119 176.300 0.004 0.000 1.012 87 R CA -0.473 55.629 56.100 0.003 0.000 1.171 87 R CB -0.049 30.253 30.300 0.003 0.000 1.086 87 R HN 0.152 nan 8.270 nan 0.000 0.489 88 P HA 0.132 nan 4.420 nan 0.000 0.284 88 P C -1.165 176.141 177.300 0.009 0.000 1.253 88 P CA -0.583 62.521 63.100 0.007 0.000 0.800 88 P CB 0.736 32.441 31.700 0.008 0.000 0.961 89 L N 4.451 125.681 121.223 0.011 0.000 2.380 89 L HA 0.421 4.761 4.340 0.000 0.000 0.273 89 L C 0.648 177.528 176.870 0.017 0.000 1.138 89 L CA 0.504 55.353 54.840 0.014 0.000 0.832 89 L CB -0.439 41.630 42.059 0.016 0.000 1.124 89 L HN 0.574 nan 8.230 nan 0.000 0.454 90 R N 3.263 123.773 120.500 0.017 0.000 2.712 90 R HA 0.649 4.989 4.340 0.000 0.000 0.272 90 R C -3.048 173.262 176.300 0.016 0.000 1.032 90 R CA -1.728 54.383 56.100 0.019 0.000 0.874 90 R CB 0.756 31.066 30.300 0.016 0.000 1.256 90 R HN 0.273 nan 8.270 nan 0.000 0.468 91 P HA 0.124 nan 4.420 nan 0.000 0.274 91 P C -0.373 176.932 177.300 0.008 0.000 1.237 91 P CA -0.230 62.878 63.100 0.013 0.000 0.793 91 P CB 0.877 32.586 31.700 0.016 0.000 0.977 92 T N -1.886 112.669 114.554 0.002 0.000 2.824 92 T HA 0.281 4.631 4.350 0.000 0.000 0.277 92 T C 1.348 176.047 174.700 -0.002 0.000 0.975 92 T CA -0.650 61.448 62.100 -0.002 0.000 0.966 92 T CB 0.728 69.590 68.868 -0.009 0.000 1.054 92 T HN 0.291 nan 8.240 nan 0.000 0.533 93 R N -0.568 119.931 120.500 -0.002 0.000 2.133 93 R HA -0.137 4.203 4.340 0.000 0.000 0.245 93 R C 2.202 178.495 176.300 -0.012 0.000 1.137 93 R CA 1.701 57.801 56.100 -0.000 0.000 0.947 93 R CB -0.643 29.657 30.300 -0.000 0.000 0.865 93 R HN 0.682 nan 8.270 nan 0.000 0.437 94 L N 0.657 121.868 121.223 -0.020 0.000 2.012 94 L HA -0.051 4.289 4.340 0.000 0.000 0.210 94 L C 1.180 178.026 176.870 -0.041 0.000 1.073 94 L CA 2.079 56.898 54.840 -0.034 0.000 0.748 94 L CB -1.692 40.348 42.059 -0.031 0.000 0.891 94 L HN 0.290 nan 8.230 nan 0.000 0.431 98 L N 1.061 122.259 121.223 -0.042 0.000 2.629 98 L HA 0.348 4.688 4.340 0.000 0.000 0.230 98 L C 1.006 177.895 176.870 0.030 0.000 1.151 98 L CA -0.024 54.825 54.840 0.014 0.000 0.924 98 L CB 0.003 42.077 42.059 0.025 0.000 1.137 98 L HN 0.175 nan 8.230 nan 0.000 0.457 99 A N -0.079 122.764 122.820 0.039 0.000 2.340 99 A HA 0.060 4.380 4.320 0.000 0.000 0.268 99 A C 1.031 178.653 177.584 0.065 0.000 1.100 99 A CA -0.333 51.733 52.037 0.048 0.000 0.803 99 A CB 0.608 19.645 19.000 0.062 0.000 1.043 99 A HN 0.186 nan 8.150 nan 0.000 0.488 100 D N 2.225 122.644 120.400 0.033 0.000 2.149 100 D HA -0.119 4.521 4.640 0.000 0.000 0.198 100 D C 1.816 178.145 176.300 0.047 0.000 0.990 100 D CA 2.179 56.196 54.000 0.029 0.000 0.839 100 D CB -0.155 40.642 40.800 -0.004 0.000 0.948 100 D HN 0.607 nan 8.370 nan 0.000 0.460 101 G N -1.291 107.538 108.800 0.048 0.000 2.712 101 G HA2 -0.132 3.828 3.960 0.000 0.000 0.212 101 G HA3 -0.132 3.828 3.960 0.000 0.000 0.212 101 G C 0.762 175.694 174.900 0.054 0.000 1.142 101 G CA -0.220 44.902 45.100 0.037 0.000 0.789 101 G HN 0.344 nan 8.290 nan 0.000 0.535 102 H N 2.000 121.080 119.070 0.018 0.000 3.034 102 H HA 0.045 4.601 4.556 -0.000 0.000 0.324 102 H C -1.067 174.280 175.328 0.032 0.000 1.015 102 H CA -1.000 55.062 56.048 0.023 0.000 1.429 102 H CB 1.864 31.643 29.762 0.028 0.000 1.429 102 H HN 0.050 nan 8.280 nan 0.000 0.585 103 P HA -0.085 nan 4.420 nan 0.000 0.225 103 P C 0.876 178.249 177.300 0.122 0.000 1.148 103 P CA 1.124 64.200 63.100 -0.040 0.000 0.779 103 P CB 0.084 31.700 31.700 -0.139 0.000 0.780 104 A N -0.271 122.752 122.820 0.337 0.000 2.167 104 A HA -0.070 4.250 4.320 0.000 0.000 0.214 104 A C 1.171 178.927 177.584 0.288 0.000 1.151 104 A CA 0.478 52.681 52.037 0.276 0.000 0.735 104 A CB -0.817 18.334 19.000 0.251 0.000 0.802 104 A HN 0.193 nan 8.150 nan 0.000 0.467 105 Q N -1.604 118.366 119.800 0.282 0.000 2.494 105 Q HA -0.246 4.094 4.340 0.000 0.000 0.272 105 Q C 0.545 176.771 176.000 0.376 0.000 1.145 105 Q CA 0.694 56.655 55.803 0.263 0.000 0.943 105 Q CB -1.382 27.488 28.738 0.219 0.000 1.338 105 Q HN 0.659 nan 8.270 nan 0.000 0.492 106 Q N 0.345 120.312 119.800 0.279 0.000 2.230 106 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 106 Q C 1.870 177.998 176.000 0.213 0.000 0.963 106 Q CA 1.056 57.013 55.803 0.257 0.000 0.866 106 Q CB -0.169 28.622 28.738 0.088 0.000 0.931 106 Q HN 0.461 nan 8.270 nan 0.000 0.452 107 R N 0.336 120.922 120.500 0.143 0.000 2.105 107 R HA -0.110 4.230 4.340 0.000 0.000 0.239 107 R C 1.835 178.201 176.300 0.109 0.000 1.135 107 R CA 1.410 57.573 56.100 0.106 0.000 0.967 107 R CB -0.017 30.326 30.300 0.071 0.000 0.861 107 R HN 0.206 nan 8.270 nan 0.000 0.442 108 A N -0.548 122.334 122.820 0.103 0.000 1.930 108 A HA -0.117 4.203 4.320 0.000 0.000 0.215 108 A C 1.799 179.402 177.584 0.032 0.000 1.176 108 A CA 0.677 52.729 52.037 0.025 0.000 0.632 108 A CB -0.793 18.172 19.000 -0.057 0.000 0.819 108 A HN 0.510 nan 8.150 nan 0.000 0.445 109 W N -0.029 121.307 121.300 0.060 0.000 2.374 109 W HA -0.010 4.650 4.660 -0.000 0.000 0.288 109 W C 1.735 178.313 176.519 0.099 0.000 1.218 109 W CA 1.034 58.427 57.345 0.081 0.000 1.245 109 W CB -0.115 29.391 29.460 0.076 0.000 1.126 109 W HN 0.204 nan 8.180 nan 0.000 0.545 110 L N -0.675 120.729 121.223 0.302 0.000 2.529 110 L HA 0.069 4.409 4.340 0.000 0.000 0.223 110 L C 0.531 177.496 176.870 0.159 0.000 1.113 110 L CA -0.096 54.875 54.840 0.218 0.000 0.861 110 L CB -0.510 41.651 42.059 0.171 0.000 1.012 110 L HN -0.289 nan 8.230 nan 0.000 0.461 111 D N 0.893 121.369 120.400 0.126 0.000 2.434 111 D HA -0.017 4.623 4.640 0.000 0.000 0.252 111 D C 1.058 177.410 176.300 0.087 0.000 1.185 111 D CA 0.371 54.422 54.000 0.085 0.000 0.886 111 D CB 1.036 41.864 40.800 0.047 0.000 1.148 111 D HN 0.047 nan 8.370 nan 0.000 0.483 112 L N 3.496 124.771 121.223 0.087 0.000 2.456 112 L HA -0.074 4.266 4.340 0.000 0.000 0.224 112 L C 1.580 178.479 176.870 0.049 0.000 1.148 112 L CA 0.379 55.279 54.840 0.101 0.000 0.825 112 L CB -0.291 41.830 42.059 0.104 0.000 0.937 112 L HN 0.340 nan 8.230 nan 0.000 0.450 113 N N 0.257 118.959 118.700 0.004 0.000 2.461 113 N HA 0.031 4.771 4.740 0.000 0.000 0.188 113 N C 0.709 176.163 175.510 -0.092 0.000 1.134 113 N CA 0.410 53.421 53.050 -0.064 0.000 0.878 113 N CB 0.191 38.651 38.487 -0.044 0.000 0.972 113 N HN 0.259 nan 8.380 nan 0.000 0.456 114 G N -1.309 107.470 108.800 -0.035 0.000 2.432 114 G HA2 0.552 4.512 3.960 0.000 0.000 0.331 114 G HA3 0.552 4.512 3.960 0.000 0.000 0.331 114 G C 0.832 175.742 174.900 0.017 0.000 1.170 114 G CA -0.143 44.941 45.100 -0.027 0.000 0.943 114 G HN 0.075 nan 8.290 nan 0.000 0.483 115 A N 0.690 123.524 122.820 0.022 0.000 1.908 115 A HA -0.046 4.274 4.320 0.000 0.000 0.218 115 A C 2.450 180.148 177.584 0.190 0.000 1.181 115 A CA 2.216 54.290 52.037 0.062 0.000 0.627 115 A CB -0.594 18.468 19.000 0.103 0.000 0.818 115 A HN 0.627 nan 8.150 nan 0.000 0.445 116 V N -1.007 119.069 119.914 0.271 0.000 2.323 116 V HA -0.166 3.954 4.120 0.000 0.000 0.244 116 V C 2.755 179.057 176.094 0.347 0.000 1.041 116 V CA 2.215 64.758 62.300 0.405 0.000 1.025 116 V CB -0.829 31.276 31.823 0.470 0.000 0.656 116 V HN 0.546 nan 8.190 nan 0.000 0.451 117 S N -1.632 114.239 115.700 0.285 0.000 2.368 117 S HA -0.223 4.247 4.470 0.000 0.000 0.225 117 S C 2.000 176.740 174.600 0.232 0.000 1.030 117 S CA 1.424 59.779 58.200 0.260 0.000 0.999 117 S CB -0.489 62.837 63.200 0.210 0.000 0.844 117 S HN 0.710 nan 8.310 nan 0.000 0.459 118 H N 0.623 119.736 119.070 0.072 0.000 2.319 118 H HA -0.137 4.419 4.556 -0.000 0.000 0.297 118 H C 2.176 177.557 175.328 0.087 0.000 1.097 118 H CA 1.563 57.618 56.048 0.012 0.000 1.285 118 H CB -0.173 29.488 29.762 -0.169 0.000 1.368 118 H HN 0.444 nan 8.280 nan 0.000 0.495 119 A N 0.582 123.408 122.820 0.010 0.000 1.968 119 A HA -0.126 4.194 4.320 0.000 0.000 0.217 119 A C 2.035 179.555 177.584 -0.107 0.000 1.169 119 A CA 1.339 53.226 52.037 -0.250 0.000 0.638 119 A CB -0.188 18.104 19.000 -1.179 0.000 0.812 119 A HN 0.426 nan 8.150 nan 0.000 0.446 120 D N 0.344 120.878 120.400 0.225 0.000 2.182 120 D HA -0.138 4.502 4.640 0.000 0.000 0.201 120 D C 1.830 178.399 176.300 0.448 0.000 0.986 120 D CA 0.859 55.205 54.000 0.578 0.000 0.847 120 D CB -0.239 40.831 40.800 0.450 0.000 0.942 120 D HN 0.459 nan 8.370 nan 0.000 0.467 121 L N 0.438 121.798 121.223 0.228 0.000 2.131 121 L HA -0.112 4.228 4.340 0.000 0.000 0.210 121 L C 2.412 179.314 176.870 0.054 0.000 1.092 121 L CA 0.830 55.747 54.840 0.128 0.000 0.759 121 L CB -0.526 41.571 42.059 0.064 0.000 0.903 121 L HN -0.022 nan 8.230 nan 0.000 0.435 122 A N -0.291 122.529 122.820 0.000 0.000 2.131 122 A HA -0.194 4.126 4.320 0.000 0.000 0.220 122 A C 1.929 179.487 177.584 -0.044 0.000 1.158 122 A CA 1.054 53.025 52.037 -0.110 0.000 0.665 122 A CB -0.799 18.129 19.000 -0.119 0.000 0.795 122 A HN 0.343 nan 8.150 nan 0.000 0.460 123 F N 0.997 120.990 119.950 0.072 0.000 2.408 123 F HA -0.164 4.363 4.527 0.000 0.000 0.300 123 F C 2.675 178.490 175.800 0.024 0.000 1.090 123 F CA 1.634 59.677 58.000 0.071 0.000 1.427 123 F CB -0.355 38.702 39.000 0.096 0.000 1.070 123 F HN 0.397 nan 8.300 nan 0.000 0.549 124 T N -3.406 111.235 114.554 0.144 0.000 2.977 124 T HA -0.067 4.283 4.350 0.000 0.000 0.271 124 T C 1.845 176.558 174.700 0.023 0.000 1.105 124 T CA 0.996 63.135 62.100 0.065 0.000 1.116 124 T CB -0.568 68.308 68.868 0.013 0.000 0.878 124 T HN 0.284 nan 8.240 nan 0.000 0.509 125 G N 0.369 109.166 108.800 -0.004 0.000 3.702 125 G HA2 0.395 4.355 3.960 0.000 0.000 0.288 125 G HA3 0.395 4.355 3.960 0.000 0.000 0.288 125 G C 0.932 175.825 174.900 -0.011 0.000 1.193 125 G CA -0.466 44.619 45.100 -0.025 0.000 0.952 125 G HN 0.423 nan 8.290 nan 0.000 0.544 126 L N -0.154 121.090 121.223 0.035 0.000 2.217 126 L HA 0.035 4.375 4.340 0.000 0.000 0.211 126 L C 2.547 179.440 176.870 0.038 0.000 1.107 126 L CA 0.647 55.520 54.840 0.054 0.000 0.783 126 L CB -0.044 42.116 42.059 0.168 0.000 0.919 126 L HN 0.333 nan 8.230 nan 0.000 0.442 127 L N 0.132 121.373 121.223 0.030 0.000 2.012 127 L HA -0.261 4.079 4.340 0.000 0.000 0.210 127 L C 2.109 178.985 176.870 0.010 0.000 1.073 127 L CA 1.980 56.832 54.840 0.020 0.000 0.748 127 L CB -0.841 41.226 42.059 0.014 0.000 0.891 127 L HN 0.215 nan 8.230 nan 0.000 0.431 128 D N -1.233 119.168 120.400 0.002 0.000 2.183 128 D HA -0.091 4.549 4.640 0.000 0.000 0.203 128 D C 2.270 178.569 176.300 -0.003 0.000 0.969 128 D CA 1.090 55.088 54.000 -0.003 0.000 0.842 128 D CB 0.268 41.062 40.800 -0.010 0.000 0.957 128 D HN 0.256 nan 8.370 nan 0.000 0.484 129 V N 0.469 120.378 119.914 -0.008 0.000 2.407 129 V HA -0.185 3.935 4.120 0.000 0.000 0.248 129 V C 2.540 178.635 176.094 0.000 0.000 1.055 129 V CA 0.950 63.243 62.300 -0.012 0.000 1.049 129 V CB -0.126 31.674 31.823 -0.038 0.000 0.662 129 V HN 0.067 nan 8.190 nan 0.000 0.455 130 V N -0.606 119.313 119.914 0.008 0.000 2.488 130 V HA -0.119 4.001 4.120 0.000 0.000 0.246 130 V C 2.490 178.590 176.094 0.011 0.000 1.046 130 V CA 1.522 63.830 62.300 0.013 0.000 1.053 130 V CB -0.649 31.185 31.823 0.019 0.000 0.679 130 V HN 0.430 nan 8.190 nan 0.000 0.458 131 R N 0.532 121.037 120.500 0.009 0.000 2.075 131 R HA -0.112 4.228 4.340 0.000 0.000 0.232 131 R C 2.407 178.712 176.300 0.008 0.000 1.126 131 R CA 1.999 58.103 56.100 0.008 0.000 0.963 131 R CB -0.424 29.879 30.300 0.006 0.000 0.858 131 R HN 0.691 nan 8.270 nan 0.000 0.435 132 T N -4.468 110.091 114.554 0.008 0.000 3.015 132 T HA 0.192 4.542 4.350 0.000 0.000 0.250 132 T C 1.432 176.141 174.700 0.016 0.000 1.057 132 T CA 0.554 62.661 62.100 0.011 0.000 1.066 132 T CB 0.916 69.790 68.868 0.010 0.000 0.959 132 T HN 0.368 nan 8.240 nan 0.000 0.488 133 G N 1.908 110.717 108.800 0.014 0.000 2.168 133 G HA2 -0.258 3.702 3.960 0.000 0.000 0.263 133 G HA3 -0.258 3.702 3.960 0.000 0.000 0.263 133 G C 0.165 175.080 174.900 0.026 0.000 0.977 133 G CA 0.103 45.214 45.100 0.019 0.000 0.659 133 G HN 0.677 nan 8.290 nan 0.000 0.533 134 R N 0.913 121.427 120.500 0.024 0.000 2.486 134 R HA 0.444 4.784 4.340 0.000 0.000 0.286 134 R C -2.154 174.159 176.300 0.022 0.000 0.999 134 R CA -1.647 54.475 56.100 0.035 0.000 0.993 134 R CB 1.266 31.588 30.300 0.037 0.000 1.084 134 R HN 0.152 nan 8.270 nan 0.000 0.487 135 P HA 0.025 nan 4.420 nan 0.000 0.272 135 P C -0.447 176.868 177.300 0.025 0.000 1.230 135 P CA 0.054 63.166 63.100 0.020 0.000 0.788 135 P CB 0.804 32.529 31.700 0.041 0.000 0.949 136 A N 0.908 123.729 122.820 0.003 0.000 2.267 136 A HA -0.021 4.299 4.320 0.000 0.000 0.213 136 A C 1.926 179.501 177.584 -0.014 0.000 1.192 136 A CA 0.080 52.100 52.037 -0.028 0.000 0.851 136 A CB -1.203 17.745 19.000 -0.086 0.000 0.881 136 A HN 0.568 nan 8.150 nan 0.000 0.494 137 Y N 0.926 121.200 120.300 -0.044 0.000 2.128 137 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 137 Y C 2.554 178.461 175.900 0.010 0.000 1.154 137 Y CA 1.816 59.915 58.100 -0.001 0.000 1.149 137 Y CB -0.187 38.313 38.460 0.067 0.000 0.976 137 Y HN 0.340 nan 8.280 nan 0.000 0.505 138 A N -0.215 122.732 122.820 0.212 0.000 1.930 138 A HA -0.086 4.234 4.320 0.000 0.000 0.217 138 A C 2.435 180.013 177.584 -0.010 0.000 1.175 138 A CA 1.517 53.638 52.037 0.139 0.000 0.627 138 A CB -1.638 17.448 19.000 0.144 0.000 0.815 138 A HN 0.583 nan 8.150 nan 0.000 0.443 139 G N -0.861 107.906 108.800 -0.055 0.000 2.432 139 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 139 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 139 G C 1.748 176.528 174.900 -0.201 0.000 1.135 139 G CA 1.021 46.060 45.100 -0.101 0.000 0.767 139 G HN 0.536 nan 8.290 nan 0.000 0.550 140 R N -1.212 119.070 120.500 -0.364 0.000 2.064 140 R HA 0.121 4.461 4.340 0.000 0.000 0.221 140 R C 1.706 177.626 176.300 -0.635 0.000 1.136 140 R CA 0.698 56.414 56.100 -0.639 0.000 0.980 140 R CB -0.056 29.584 30.300 -1.100 0.000 0.876 140 R HN 0.485 nan 8.270 nan 0.000 0.437 141 Y N -1.586 118.519 120.300 -0.325 0.000 2.467 141 Y HA 0.271 4.821 4.550 -0.000 0.000 0.250 141 Y C 1.369 177.214 175.900 -0.091 0.000 1.155 141 Y CA 0.092 58.038 58.100 -0.256 0.000 1.249 141 Y CB 1.644 39.829 38.460 -0.458 0.000 1.146 141 Y HN 0.449 nan 8.280 nan 0.000 0.524 142 G N 0.999 109.830 108.800 0.052 0.000 2.345 142 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 142 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 142 G C 0.269 175.229 174.900 0.100 0.000 1.058 142 G CA -0.057 45.081 45.100 0.064 0.000 0.632 142 G HN 0.307 nan 8.290 nan 0.000 0.508 143 R N 0.356 120.955 120.500 0.165 0.000 2.837 143 R HA 0.631 4.971 4.340 0.000 0.000 0.271 143 R C -3.302 173.172 176.300 0.290 0.000 0.993 143 R CA -2.220 53.989 56.100 0.181 0.000 0.931 143 R CB 1.487 31.868 30.300 0.134 0.000 1.206 143 R HN 0.088 nan 8.270 nan 0.000 0.474 144 P HA -0.019 nan 4.420 nan 0.000 0.269 144 P C 0.290 177.600 177.300 0.016 0.000 1.209 144 P CA -0.290 62.942 63.100 0.219 0.000 0.776 144 P CB 0.290 32.127 31.700 0.228 0.000 0.876 145 F N 1.867 121.482 119.950 -0.558 0.000 2.064 145 F HA -0.289 4.238 4.527 -0.000 0.000 0.292 145 F C 1.717 177.102 175.800 -0.692 0.000 1.107 145 F CA 1.911 59.194 58.000 -1.194 0.000 1.243 145 F CB -0.907 37.357 39.000 -1.226 0.000 0.949 145 F HN 0.371 nan 8.300 nan 0.000 0.506 146 W N 0.373 121.608 121.300 -0.108 0.000 2.402 146 W HA -0.067 4.593 4.660 -0.000 0.000 0.286 146 W C 2.461 178.905 176.519 -0.125 0.000 1.221 146 W CA 1.010 58.284 57.345 -0.118 0.000 1.257 146 W CB -0.395 29.108 29.460 0.071 0.000 1.120 146 W HN 0.112 nan 8.180 nan 0.000 0.551 147 E N -0.042 120.247 120.200 0.149 0.000 2.106 147 E HA -0.218 4.132 4.350 0.000 0.000 0.192 147 E C 1.541 178.145 176.600 0.007 0.000 0.984 147 E CA 1.307 57.761 56.400 0.090 0.000 0.806 147 E CB -0.204 29.566 29.700 0.116 0.000 0.750 147 E HN 0.152 nan 8.360 nan 0.000 0.458 148 D N 0.778 121.142 120.400 -0.061 0.000 2.097 148 D HA -0.105 4.535 4.640 0.000 0.000 0.197 148 D C 2.026 178.220 176.300 -0.177 0.000 0.984 148 D CA 0.681 54.633 54.000 -0.080 0.000 0.826 148 D CB -0.040 40.762 40.800 0.003 0.000 0.973 148 D HN 0.052 nan 8.370 nan 0.000 0.460 149 L N 0.233 121.255 121.223 -0.336 0.000 2.043 149 L HA -0.187 4.153 4.340 0.000 0.000 0.212 149 L C 2.520 179.325 176.870 -0.108 0.000 1.075 149 L CA 1.495 56.152 54.840 -0.304 0.000 0.752 149 L CB -0.928 40.876 42.059 -0.425 0.000 0.891 149 L HN 0.124 nan 8.230 nan 0.000 0.432 150 S N -0.354 115.325 115.700 -0.036 0.000 2.402 150 S HA -0.091 4.379 4.470 0.000 0.000 0.229 150 S C 1.940 176.529 174.600 -0.019 0.000 1.021 150 S CA 1.106 59.306 58.200 0.001 0.000 0.974 150 S CB 0.039 63.257 63.200 0.030 0.000 0.800 150 S HN 0.444 nan 8.310 nan 0.000 0.484 151 A N -0.155 122.646 122.820 -0.031 0.000 2.123 151 A HA 0.193 4.513 4.320 0.000 0.000 0.214 151 A C 0.710 178.266 177.584 -0.046 0.000 1.152 151 A CA 0.575 52.594 52.037 -0.029 0.000 0.728 151 A CB -0.035 18.954 19.000 -0.018 0.000 0.814 151 A HN 0.507 nan 8.150 nan 0.000 0.464 152 D N -0.651 119.707 120.400 -0.070 0.000 2.421 152 D HA 0.369 5.009 4.640 0.000 0.000 0.254 152 D C 0.698 176.945 176.300 -0.088 0.000 1.238 152 D CA -0.321 53.626 54.000 -0.089 0.000 0.919 152 D CB 1.496 42.219 40.800 -0.128 0.000 1.152 152 D HN -0.125 nan 8.370 nan 0.000 0.552 153 V N 3.204 123.079 119.914 -0.064 0.000 2.626 153 V HA -0.115 4.005 4.120 0.000 0.000 0.252 153 V C 2.413 178.473 176.094 -0.056 0.000 1.067 153 V CA 1.869 64.139 62.300 -0.049 0.000 1.081 153 V CB -0.585 31.216 31.823 -0.036 0.000 0.686 153 V HN 0.635 nan 8.190 nan 0.000 0.468 154 A N 0.132 122.907 122.820 -0.075 0.000 1.898 154 A HA -0.096 4.224 4.320 0.000 0.000 0.216 154 A C 2.202 179.728 177.584 -0.097 0.000 1.181 154 A CA 1.537 53.525 52.037 -0.082 0.000 0.620 154 A CB -0.414 18.529 19.000 -0.096 0.000 0.819 154 A HN 0.494 nan 8.150 nan 0.000 0.442 155 L N -0.871 120.269 121.223 -0.137 0.000 2.056 155 L HA -0.148 4.192 4.340 0.000 0.000 0.207 155 L C 3.108 179.916 176.870 -0.103 0.000 1.078 155 L CA 0.974 55.714 54.840 -0.166 0.000 0.749 155 L CB -0.614 41.285 42.059 -0.267 0.000 0.901 155 L HN 0.433 nan 8.230 nan 0.000 0.433 156 A N 0.093 122.866 122.820 -0.079 0.000 1.877 156 A HA -0.227 4.093 4.320 0.000 0.000 0.216 156 A C 1.916 179.547 177.584 0.079 0.000 1.186 156 A CA 2.039 54.083 52.037 0.011 0.000 0.620 156 A CB -0.517 18.493 19.000 0.017 0.000 0.822 156 A HN 0.354 nan 8.150 nan 0.000 0.443 157 D N -0.149 120.265 120.400 0.024 0.000 2.224 157 D HA -0.083 4.557 4.640 0.000 0.000 0.205 157 D C 2.382 178.683 176.300 0.002 0.000 0.965 157 D CA 1.544 55.555 54.000 0.017 0.000 0.852 157 D CB -0.225 40.569 40.800 -0.010 0.000 0.947 157 D HN 0.597 nan 8.370 nan 0.000 0.494 158 S N -0.275 115.420 115.700 -0.008 0.000 2.425 158 S HA -0.087 4.383 4.470 0.000 0.000 0.225 158 S C 1.953 176.525 174.600 -0.045 0.000 1.024 158 S CA -0.052 58.120 58.200 -0.047 0.000 0.951 158 S CB -0.620 62.546 63.200 -0.057 0.000 0.796 158 S HN 0.165 nan 8.310 nan 0.000 0.498 159 F N 3.183 123.075 119.950 -0.095 0.000 2.134 159 F HA -0.041 4.486 4.527 0.000 0.000 0.299 159 F C 1.759 177.543 175.800 -0.026 0.000 1.097 159 F CA 1.703 59.672 58.000 -0.051 0.000 1.264 159 F CB -0.383 38.627 39.000 0.016 0.000 1.001 159 F HN 0.106 nan 8.300 nan 0.000 0.479 160 D N 0.168 120.616 120.400 0.079 0.000 2.183 160 D HA -0.075 4.565 4.640 0.000 0.000 0.203 160 D C 2.344 178.589 176.300 -0.091 0.000 0.969 160 D CA 1.216 55.226 54.000 0.016 0.000 0.842 160 D CB -0.539 40.320 40.800 0.098 0.000 0.957 160 D HN 0.355 nan 8.370 nan 0.000 0.484 161 A N 0.370 123.125 122.820 -0.108 0.000 2.019 161 A HA -0.058 4.262 4.320 0.000 0.000 0.219 161 A C 1.431 178.902 177.584 -0.189 0.000 1.164 161 A CA 0.740 52.702 52.037 -0.125 0.000 0.644 161 A CB -0.275 18.655 19.000 -0.118 0.000 0.805 161 A HN 0.158 nan 8.150 nan 0.000 0.449 165 C N 2.306 121.504 119.300 -0.170 0.000 2.449 165 C HA 0.166 4.626 4.460 0.000 0.000 0.283 165 C C 2.167 177.088 174.990 -0.115 0.000 1.453 165 C CA 1.480 60.342 59.018 -0.260 0.000 1.779 165 C CB -1.420 26.171 27.740 -0.249 0.000 1.779 165 C HN 0.773 nan 8.230 nan 0.000 0.546 166 D N 0.404 120.772 120.400 -0.054 0.000 2.277 166 D HA -0.025 4.615 4.640 0.000 0.000 0.208 166 D C 1.039 177.330 176.300 -0.015 0.000 0.962 166 D CA 0.657 54.655 54.000 -0.004 0.000 0.865 166 D CB 0.007 40.798 40.800 -0.015 0.000 0.939 166 D HN 0.416 nan 8.370 nan 0.000 0.510 167 E N 0.620 120.790 120.200 -0.050 0.000 2.408 167 E HA -0.046 4.304 4.350 0.000 0.000 0.259 167 E C 0.794 177.379 176.600 -0.025 0.000 1.110 167 E CA -0.020 56.356 56.400 -0.041 0.000 0.929 167 E CB 0.525 30.191 29.700 -0.056 0.000 0.971 167 E HN 0.194 nan 8.360 nan 0.000 0.438 168 D N 0.533 120.926 120.400 -0.011 0.000 2.221 168 D HA -0.138 4.502 4.640 0.000 0.000 0.204 168 D C 0.833 177.146 176.300 0.023 0.000 0.982 168 D CA 1.092 55.097 54.000 0.009 0.000 0.857 168 D CB 0.292 41.095 40.800 0.005 0.000 0.934 168 D HN 0.240 nan 8.370 nan 0.000 0.475 169 L N -2.833 118.390 121.223 -0.000 0.000 3.291 169 L HA 0.520 4.860 4.340 0.000 0.000 0.307 169 L C 1.160 178.007 176.870 -0.038 0.000 1.303 169 L CA -0.471 54.375 54.840 0.009 0.000 0.949 169 L CB 0.781 42.847 42.059 0.011 0.000 1.375 169 L HN -0.312 nan 8.230 nan 0.000 0.596 170 A N -0.514 122.235 122.820 -0.119 0.000 2.066 170 A HA 0.026 4.346 4.320 0.000 0.000 0.218 170 A C 1.512 178.854 177.584 -0.404 0.000 1.157 170 A CA 1.322 53.170 52.037 -0.315 0.000 0.670 170 A CB -0.542 18.159 19.000 -0.498 0.000 0.804 170 A HN 0.613 nan 8.150 nan 0.000 0.453 171 Y N -0.763 119.537 120.300 -0.001 0.000 2.467 171 Y HA 0.130 4.680 4.550 0.000 0.000 0.250 171 Y C 1.947 177.834 175.900 -0.022 0.000 1.155 171 Y CA -0.202 57.888 58.100 -0.016 0.000 1.249 171 Y CB 0.495 38.953 38.460 -0.004 0.000 1.146 171 Y HN 0.214 nan 8.280 nan 0.000 0.524 172 E N 0.807 121.066 120.200 0.097 0.000 2.051 172 E HA -0.192 4.158 4.350 0.000 0.000 0.192 172 E C 2.335 178.994 176.600 0.098 0.000 0.991 172 E CA 1.204 57.659 56.400 0.091 0.000 0.799 172 E CB -0.330 29.412 29.700 0.069 0.000 0.748 172 E HN 0.457 nan 8.360 nan 0.000 0.449 173 A N 2.018 124.893 122.820 0.092 0.000 1.877 173 A HA -0.119 4.201 4.320 0.000 0.000 0.216 173 A C -0.227 177.426 177.584 0.116 0.000 1.186 173 A CA 1.730 53.873 52.037 0.177 0.000 0.620 173 A CB -1.586 17.607 19.000 0.322 0.000 0.822 173 A HN 0.209 nan 8.150 nan 0.000 0.443 174 P HA -0.015 nan 4.420 nan 0.000 0.223 174 P C 1.303 178.614 177.300 0.019 0.000 1.151 174 P CA 1.604 64.346 63.100 -0.597 0.000 0.787 174 P CB -0.044 31.043 31.700 -1.022 0.000 0.788 175 A N 0.119 123.024 122.820 0.143 0.000 2.016 175 A HA -0.094 4.226 4.320 0.000 0.000 0.217 175 A C 1.937 179.791 177.584 0.450 0.000 1.162 175 A CA 1.302 53.548 52.037 0.349 0.000 0.662 175 A CB -0.906 18.195 19.000 0.169 0.000 0.812 175 A HN 0.015 nan 8.150 nan 0.000 0.450 176 D N 0.113 120.674 120.400 0.268 0.000 2.234 176 D HA 0.062 4.702 4.640 0.000 0.000 0.205 176 D C 2.146 178.562 176.300 0.193 0.000 0.962 176 D CA 1.114 55.247 54.000 0.221 0.000 0.855 176 D CB -0.188 40.711 40.800 0.164 0.000 0.951 176 D HN 0.395 nan 8.370 nan 0.000 0.500 177 A N -0.285 122.673 122.820 0.230 0.000 1.972 177 A HA -0.156 4.164 4.320 0.000 0.000 0.219 177 A C 0.985 178.638 177.584 0.114 0.000 1.169 177 A CA 0.990 53.156 52.037 0.216 0.000 0.635 177 A CB -0.309 18.899 19.000 0.347 0.000 0.810 177 A HN 0.269 nan 8.150 nan 0.000 0.446 178 Y N -0.900 119.324 120.300 -0.127 0.000 2.567 178 Y HA 0.515 5.065 4.550 -0.000 0.000 0.333 178 Y C -0.930 174.552 175.900 -0.696 0.000 1.106 178 Y CA -1.561 56.250 58.100 -0.481 0.000 1.157 178 Y CB 1.343 39.312 38.460 -0.818 0.000 1.277 178 Y HN 0.102 nan 8.280 nan 0.000 0.490 179 D N 2.335 122.103 120.400 -1.053 0.000 2.427 179 D HA 0.157 4.797 4.640 0.000 0.000 0.226 179 D C -0.948 175.043 176.300 -0.515 0.000 1.076 179 D CA -0.340 53.273 54.000 -0.645 0.000 0.849 179 D CB 0.202 40.710 40.800 -0.487 0.000 1.052 179 D HN 0.564 nan 8.370 nan 0.000 0.515 180 W N 2.219 123.573 121.300 0.089 0.000 3.316 180 W HA 0.092 4.752 4.660 -0.000 0.000 0.327 180 W C 2.049 178.612 176.519 0.074 0.000 1.232 180 W CA -0.237 57.181 57.345 0.120 0.000 1.805 180 W CB -0.050 29.480 29.460 0.115 0.000 1.090 180 W HN 0.347 nan 8.180 nan 0.000 0.654 181 S N 0.402 116.210 115.700 0.180 0.000 2.423 181 S HA -0.066 4.404 4.470 0.000 0.000 0.231 181 S C 1.835 176.501 174.600 0.111 0.000 1.014 181 S CA 1.100 59.382 58.200 0.136 0.000 0.965 181 S CB -0.402 62.842 63.200 0.074 0.000 0.785 181 S HN 0.196 nan 8.310 nan 0.000 0.495 182 A N 0.880 123.751 122.820 0.084 0.000 2.267 182 A HA 0.541 4.861 4.320 0.000 0.000 0.213 182 A C 0.732 178.378 177.584 0.104 0.000 1.192 182 A CA -0.231 51.846 52.037 0.067 0.000 0.851 182 A CB -0.039 18.975 19.000 0.024 0.000 0.881 182 A HN 0.325 nan 8.150 nan 0.000 0.494 183 V N 0.879 120.895 119.914 0.169 0.000 2.614 183 V HA 0.121 4.241 4.120 0.000 0.000 0.291 183 V C 1.265 177.463 176.094 0.173 0.000 1.049 183 V CA 0.114 62.537 62.300 0.205 0.000 1.038 183 V CB 0.855 32.885 31.823 0.345 0.000 0.980 183 V HN 0.529 nan 8.190 nan 0.000 0.481 184 R N 1.276 121.866 120.500 0.151 0.000 2.195 184 R HA 0.187 4.527 4.340 0.000 0.000 0.197 184 R C 0.005 176.413 176.300 0.180 0.000 0.990 184 R CA 0.227 56.408 56.100 0.134 0.000 1.048 184 R CB 0.325 30.688 30.300 0.106 0.000 0.997 184 R HN 0.788 nan 8.270 nan 0.000 0.502 185 H N -0.250 118.847 119.070 0.046 0.000 3.128 185 H HA 0.290 4.846 4.556 -0.000 0.000 0.336 185 H C -1.783 173.555 175.328 0.017 0.000 1.026 185 H CA -0.759 55.298 56.048 0.014 0.000 1.376 185 H CB 1.113 30.880 29.762 0.008 0.000 1.882 185 H HN -0.230 nan 8.280 nan 0.000 0.479 186 V N 6.348 126.198 119.914 -0.108 0.000 2.435 186 V HA 0.271 4.391 4.120 0.000 0.000 0.290 186 V C 0.174 176.050 176.094 -0.364 0.000 1.030 186 V CA -0.818 61.356 62.300 -0.209 0.000 0.881 186 V CB 1.711 33.456 31.823 -0.131 0.000 0.983 186 V HN 0.675 nan 8.190 nan 0.000 0.445 187 L N 4.080 125.101 121.223 -0.337 0.000 2.255 187 L HA 0.460 4.800 4.340 0.000 0.000 0.289 187 L C -0.491 176.297 176.870 -0.137 0.000 1.046 187 L CA -0.214 54.481 54.840 -0.241 0.000 0.816 187 L CB 1.189 43.123 42.059 -0.208 0.000 1.197 187 L HN 0.687 nan 8.230 nan 0.000 0.427 188 D N 4.370 124.711 120.400 -0.098 0.000 2.485 188 D HA 0.161 4.801 4.640 0.000 0.000 0.221 188 D C -0.526 175.757 176.300 -0.028 0.000 1.112 188 D CA -0.246 53.714 54.000 -0.067 0.000 0.911 188 D CB 1.084 41.849 40.800 -0.057 0.000 1.019 188 D HN 0.096 nan 8.370 nan 0.000 0.516 189 V N 3.458 123.351 119.914 -0.035 0.000 2.427 189 V HA 0.428 4.548 4.120 0.000 0.000 0.268 189 V C 1.444 177.576 176.094 0.064 0.000 1.046 189 V CA 0.086 62.387 62.300 0.002 0.000 0.970 189 V CB 0.763 32.542 31.823 -0.073 0.000 1.001 189 V HN 0.828 nan 8.190 nan 0.000 0.476 190 G N 4.377 113.279 108.800 0.169 0.000 2.314 190 G HA2 -0.196 3.764 3.960 0.000 0.000 0.292 190 G HA3 -0.196 3.764 3.960 0.000 0.000 0.292 190 G C 0.850 175.784 174.900 0.056 0.000 1.059 190 G CA 0.137 45.345 45.100 0.180 0.000 0.982 190 G HN 1.303 nan 8.290 nan 0.000 0.505 191 G N -0.545 108.275 108.800 0.032 0.000 2.882 191 G HA2 0.488 4.448 3.960 0.000 0.000 0.206 191 G HA3 0.488 4.448 3.960 0.000 0.000 0.206 191 G C 1.737 176.639 174.900 0.002 0.000 1.155 191 G CA 1.371 46.480 45.100 0.014 0.000 0.800 191 G HN 2.085 nan 8.290 nan 0.000 0.524 192 G N 1.222 110.014 108.800 -0.012 0.000 2.591 192 G HA2 -0.391 3.569 3.960 0.000 0.000 0.298 192 G HA3 -0.391 3.569 3.960 0.000 0.000 0.298 192 G C 0.991 175.873 174.900 -0.031 0.000 1.195 192 G CA 0.494 45.583 45.100 -0.018 0.000 0.989 192 G HN 0.912 nan 8.290 nan 0.000 0.551 193 N N 1.883 120.561 118.700 -0.037 0.000 2.235 193 N HA 0.356 5.096 4.740 0.000 0.000 0.209 193 N C 1.422 176.793 175.510 -0.232 0.000 1.122 193 N CA 0.951 53.931 53.050 -0.117 0.000 0.845 193 N CB 1.049 39.489 38.487 -0.077 0.000 1.004 193 N HN 2.219 nan 8.380 nan 0.000 0.499 194 G N 0.109 108.814 108.800 -0.159 0.000 2.184 194 G HA2 -0.206 3.754 3.960 0.000 0.000 0.206 194 G HA3 -0.206 3.754 3.960 0.000 0.000 0.206 194 G C 0.530 175.365 174.900 -0.108 0.000 0.995 194 G CA -0.309 44.711 45.100 -0.132 0.000 0.651 194 G HN 0.632 nan 8.290 nan 0.000 0.511 198 A N 0.374 123.217 122.820 0.037 0.000 1.930 198 A HA 0.191 4.511 4.320 0.000 0.000 0.217 198 A C 2.189 179.746 177.584 -0.045 0.000 1.175 198 A CA 2.070 54.150 52.037 0.072 0.000 0.627 198 A CB -0.774 18.328 19.000 0.169 0.000 0.815 198 A HN 0.580 nan 8.150 nan 0.000 0.443 199 A N -0.331 122.439 122.820 -0.083 0.000 2.015 199 A HA 0.030 4.350 4.320 0.000 0.000 0.219 199 A C 2.063 179.535 177.584 -0.187 0.000 1.163 199 A CA 1.314 53.304 52.037 -0.079 0.000 0.646 199 A CB -0.482 18.509 19.000 -0.016 0.000 0.806 199 A HN 0.508 nan 8.150 nan 0.000 0.448 200 I N -0.538 119.814 120.570 -0.363 0.000 2.206 200 I HA -0.179 3.991 4.170 0.000 0.000 0.239 200 I C 2.986 178.888 176.117 -0.359 0.000 1.078 200 I CA 0.914 61.831 61.300 -0.638 0.000 1.367 200 I CB -0.524 36.879 38.000 -0.995 0.000 1.078 200 I HN 0.307 nan 8.210 nan 0.000 0.413 201 A N 1.036 123.693 122.820 -0.271 0.000 1.958 201 A HA -0.218 4.102 4.320 0.000 0.000 0.221 201 A C 2.313 179.827 177.584 -0.116 0.000 1.178 201 A CA 1.726 53.657 52.037 -0.177 0.000 0.642 201 A CB -0.988 17.903 19.000 -0.181 0.000 0.816 201 A HN 0.427 nan 8.150 nan 0.000 0.453 202 L N -2.089 119.077 121.223 -0.095 0.000 2.109 202 L HA -0.091 4.250 4.340 0.000 0.000 0.207 202 L C 2.776 179.628 176.870 -0.030 0.000 1.086 202 L CA 1.343 56.153 54.840 -0.050 0.000 0.760 202 L CB -0.312 41.731 42.059 -0.026 0.000 0.910 202 L HN 0.301 nan 8.230 nan 0.000 0.437 203 R N -0.077 120.407 120.500 -0.027 0.000 2.189 203 R HA 0.058 4.398 4.340 0.000 0.000 0.218 203 R C 0.447 176.788 176.300 0.068 0.000 1.074 203 R CA 0.829 56.956 56.100 0.044 0.000 0.991 203 R CB 0.118 30.487 30.300 0.114 0.000 0.883 203 R HN 0.239 nan 8.270 nan 0.000 0.457 204 A N -0.048 122.785 122.820 0.021 0.000 2.763 204 A HA 0.381 4.701 4.320 0.000 0.000 0.325 204 A C -2.237 175.331 177.584 -0.026 0.000 1.209 204 A CA -1.338 50.734 52.037 0.058 0.000 0.764 204 A CB 0.993 20.078 19.000 0.141 0.000 1.120 204 A HN -0.036 nan 8.150 nan 0.000 0.463 205 P HA -0.127 nan 4.420 nan 0.000 0.223 205 P C 0.570 177.669 177.300 -0.335 0.000 1.144 205 P CA 1.555 64.499 63.100 -0.261 0.000 0.783 205 P CB 0.008 31.474 31.700 -0.391 0.000 0.771 206 H N -2.151 116.925 119.070 0.010 0.000 2.622 206 H HA 0.166 4.722 4.556 0.000 0.000 0.269 206 H C 0.708 176.038 175.328 0.004 0.000 0.977 206 H CA -0.623 55.429 56.048 0.006 0.000 1.179 206 H CB -0.085 29.686 29.762 0.016 0.000 1.458 206 H HN 0.040 nan 8.280 nan 0.000 0.531 207 L N 0.904 122.181 121.223 0.089 0.000 2.380 207 L HA 0.376 4.716 4.340 0.000 0.000 0.273 207 L C -0.141 176.736 176.870 0.011 0.000 1.138 207 L CA -1.009 53.872 54.840 0.069 0.000 0.832 207 L CB 0.754 42.858 42.059 0.076 0.000 1.124 207 L HN -0.139 nan 8.230 nan 0.000 0.454 208 R N 2.693 123.212 120.500 0.032 0.000 2.410 208 R HA 0.743 5.083 4.340 0.000 0.000 0.288 208 R C 0.059 176.408 176.300 0.082 0.000 1.051 208 R CA 0.379 56.480 56.100 0.002 0.000 1.021 208 R CB 1.447 31.696 30.300 -0.085 0.000 1.032 208 R HN 1.045 nan 8.270 nan 0.000 0.481 209 G N 0.176 108.961 108.800 -0.025 0.000 2.482 209 G HA2 0.554 4.514 3.960 0.000 0.000 0.317 209 G HA3 0.554 4.514 3.960 0.000 0.000 0.317 209 G C -1.167 173.729 174.900 -0.006 0.000 1.241 209 G CA -0.324 44.738 45.100 -0.063 0.000 0.967 209 G HN 0.434 nan 8.290 nan 0.000 0.482 210 T N 1.109 115.678 114.554 0.025 0.000 2.928 210 T HA 0.490 4.840 4.350 0.000 0.000 0.296 210 T C -0.882 173.812 174.700 -0.010 0.000 1.000 210 T CA -0.304 61.819 62.100 0.038 0.000 0.989 210 T CB 1.500 70.460 68.868 0.154 0.000 1.005 210 T HN 0.512 nan 8.240 nan 0.000 0.442 211 L N 3.835 125.072 121.223 0.024 0.000 2.346 211 L HA 0.879 5.219 4.340 0.000 0.000 0.276 211 L C -1.350 175.551 176.870 0.051 0.000 1.006 211 L CA -0.715 54.159 54.840 0.056 0.000 0.817 211 L CB 1.359 43.519 42.059 0.169 0.000 1.272 211 L HN 0.416 nan 8.230 nan 0.000 0.421 212 V N 4.509 124.446 119.914 0.037 0.000 2.444 212 V HA 0.657 4.777 4.120 0.000 0.000 0.294 212 V C -0.429 175.673 176.094 0.014 0.000 1.022 212 V CA -0.450 61.866 62.300 0.027 0.000 0.850 212 V CB 1.390 33.231 31.823 0.030 0.000 0.992 212 V HN 0.767 nan 8.190 nan 0.000 0.426 213 E N 2.760 122.952 120.200 -0.013 0.000 2.445 213 E HA 0.550 4.900 4.350 0.000 0.000 0.279 213 E C -1.115 175.448 176.600 -0.062 0.000 1.018 213 E CA -0.730 55.642 56.400 -0.046 0.000 0.816 213 E CB 2.514 32.200 29.700 -0.023 0.000 1.356 213 E HN 0.434 nan 8.360 nan 0.000 0.462 214 L N 0.930 122.107 121.223 -0.076 0.000 2.472 214 L HA 0.257 4.597 4.340 0.000 0.000 0.260 214 L C 1.752 178.609 176.870 -0.022 0.000 1.209 214 L CA 0.068 54.878 54.840 -0.049 0.000 0.817 214 L CB 0.200 42.239 42.059 -0.033 0.000 1.106 214 L HN 0.757 nan 8.230 nan 0.000 0.479 215 A N 1.764 124.577 122.820 -0.013 0.000 1.917 215 A HA -0.165 4.155 4.320 0.000 0.000 0.219 215 A C 2.110 179.689 177.584 -0.008 0.000 1.182 215 A CA 2.121 54.153 52.037 -0.008 0.000 0.633 215 A CB -1.385 17.612 19.000 -0.005 0.000 0.819 215 A HN 1.016 nan 8.150 nan 0.000 0.448 216 G N 0.088 108.886 108.800 -0.004 0.000 2.587 216 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 216 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 216 G C -0.265 174.632 174.900 -0.004 0.000 1.240 216 G CA 1.369 46.468 45.100 -0.002 0.000 0.794 216 G HN 0.513 nan 8.290 nan 0.000 0.580 217 P HA 0.048 nan 4.420 nan 0.000 0.220 217 P C 2.020 179.300 177.300 -0.032 0.000 1.148 217 P CA 1.605 64.698 63.100 -0.012 0.000 0.803 217 P CB -0.112 31.581 31.700 -0.010 0.000 0.782 218 A N 0.472 123.280 122.820 -0.021 0.000 1.883 218 A HA -0.255 4.065 4.320 0.000 0.000 0.217 218 A C 2.152 179.722 177.584 -0.022 0.000 1.186 218 A CA 1.772 53.802 52.037 -0.012 0.000 0.624 218 A CB -1.255 17.743 19.000 -0.002 0.000 0.822 218 A HN 0.182 nan 8.150 nan 0.000 0.444 219 E N -0.724 119.462 120.200 -0.023 0.000 2.085 219 E HA -0.206 4.144 4.350 0.000 0.000 0.194 219 E C 2.327 178.896 176.600 -0.052 0.000 0.994 219 E CA 1.207 57.590 56.400 -0.027 0.000 0.801 219 E CB -0.195 29.492 29.700 -0.020 0.000 0.743 219 E HN 0.513 nan 8.360 nan 0.000 0.453 220 R N 0.145 120.607 120.500 -0.063 0.000 2.115 220 R HA -0.063 4.277 4.340 0.000 0.000 0.230 220 R C 2.229 178.423 176.300 -0.177 0.000 1.111 220 R CA 1.005 57.050 56.100 -0.091 0.000 0.976 220 R CB -0.097 30.164 30.300 -0.066 0.000 0.870 220 R HN 0.114 nan 8.270 nan 0.000 0.445 221 A N 0.796 123.484 122.820 -0.221 0.000 1.930 221 A HA -0.077 4.243 4.320 0.000 0.000 0.215 221 A C 1.923 179.180 177.584 -0.545 0.000 1.176 221 A CA 0.668 52.413 52.037 -0.487 0.000 0.632 221 A CB -0.179 18.610 19.000 -0.352 0.000 0.819 221 A HN 0.170 nan 8.150 nan 0.000 0.445 222 R N -0.525 119.875 120.500 -0.167 0.000 2.091 222 R HA -0.154 4.186 4.340 0.000 0.000 0.238 222 R C 2.425 178.688 176.300 -0.062 0.000 1.136 222 R CA 1.564 57.655 56.100 -0.014 0.000 0.959 222 R CB -0.417 29.896 30.300 0.022 0.000 0.856 222 R HN 0.513 nan 8.270 nan 0.000 0.437 223 R N 1.014 121.450 120.500 -0.107 0.000 2.081 223 R HA -0.127 4.213 4.340 0.000 0.000 0.235 223 R C 2.408 178.640 176.300 -0.114 0.000 1.131 223 R CA 1.408 57.458 56.100 -0.083 0.000 0.960 223 R CB -0.156 30.100 30.300 -0.074 0.000 0.856 223 R HN 0.122 nan 8.270 nan 0.000 0.436 224 R N -0.327 120.029 120.500 -0.241 0.000 2.081 224 R HA -0.135 4.205 4.340 0.000 0.000 0.235 224 R C 2.063 178.284 176.300 -0.132 0.000 1.131 224 R CA 1.812 57.760 56.100 -0.254 0.000 0.960 224 R CB -0.304 29.737 30.300 -0.431 0.000 0.856 224 R HN 0.256 nan 8.270 nan 0.000 0.436 225 F N 0.119 120.054 119.950 -0.026 0.000 2.259 225 F HA -0.031 4.496 4.527 0.000 0.000 0.298 225 F C 2.553 178.339 175.800 -0.024 0.000 1.088 225 F CA 0.214 58.196 58.000 -0.030 0.000 1.358 225 F CB -0.138 38.843 39.000 -0.033 0.000 1.040 225 F HN 0.203 nan 8.300 nan 0.000 0.505 226 A N 0.467 123.366 122.820 0.131 0.000 1.855 226 A HA -0.192 4.128 4.320 0.000 0.000 0.215 226 A C 1.798 179.410 177.584 0.045 0.000 1.191 226 A CA 1.950 54.028 52.037 0.070 0.000 0.613 226 A CB -0.845 18.178 19.000 0.038 0.000 0.829 226 A HN 0.201 nan 8.150 nan 0.000 0.442 227 D N 0.125 120.540 120.400 0.026 0.000 2.149 227 D HA -0.140 4.500 4.640 0.000 0.000 0.194 227 D C 1.953 178.268 176.300 0.026 0.000 1.001 227 D CA 1.851 55.860 54.000 0.014 0.000 0.849 227 D CB -0.279 40.519 40.800 -0.004 0.000 0.939 227 D HN 0.453 nan 8.370 nan 0.000 0.449 228 A N -0.940 121.909 122.820 0.049 0.000 2.178 228 A HA 0.432 4.752 4.320 0.000 0.000 0.211 228 A C 1.646 179.252 177.584 0.037 0.000 1.157 228 A CA 1.057 53.123 52.037 0.049 0.000 0.780 228 A CB 0.012 19.059 19.000 0.078 0.000 0.828 228 A HN 0.284 nan 8.150 nan 0.000 0.476 229 G N -1.000 107.824 108.800 0.040 0.000 2.165 229 G HA2 -0.180 3.780 3.960 0.000 0.000 0.226 229 G HA3 -0.180 3.780 3.960 0.000 0.000 0.226 229 G C 0.328 175.234 174.900 0.010 0.000 1.035 229 G CA 0.322 45.434 45.100 0.020 0.000 0.744 229 G HN 0.540 nan 8.290 nan 0.000 0.501 230 L N -0.764 120.476 121.223 0.029 0.000 2.906 230 L HA 0.437 4.777 4.340 0.000 0.000 0.255 230 L C 2.587 179.436 176.870 -0.034 0.000 1.166 230 L CA 0.547 55.373 54.840 -0.024 0.000 0.977 230 L CB 0.046 42.070 42.059 -0.058 0.000 1.313 230 L HN 0.286 nan 8.230 nan 0.000 0.549 231 A N 1.395 124.229 122.820 0.023 0.000 1.940 231 A HA -0.258 4.062 4.320 0.000 0.000 0.219 231 A C 2.039 179.614 177.584 -0.014 0.000 1.176 231 A CA 2.151 54.204 52.037 0.027 0.000 0.631 231 A CB -0.409 18.616 19.000 0.043 0.000 0.814 231 A HN 0.599 nan 8.150 nan 0.000 0.446 232 D N 0.506 120.892 120.400 -0.022 0.000 2.104 232 D HA -0.255 4.385 4.640 0.000 0.000 0.194 232 D C 1.812 178.082 176.300 -0.050 0.000 0.994 232 D CA 1.784 55.766 54.000 -0.029 0.000 0.830 232 D CB -0.572 40.213 40.800 -0.025 0.000 0.959 232 D HN 0.739 nan 8.370 nan 0.000 0.452 233 R N 0.109 120.565 120.500 -0.073 0.000 2.404 233 R HA 0.311 4.651 4.340 0.000 0.000 0.237 233 R C -0.235 175.983 176.300 -0.137 0.000 0.907 233 R CA -0.210 55.836 56.100 -0.091 0.000 1.063 233 R CB 0.568 30.822 30.300 -0.078 0.000 1.134 233 R HN -0.012 nan 8.270 nan 0.000 0.529 234 V N 2.670 122.465 119.914 -0.198 0.000 2.378 234 V HA 0.290 4.410 4.120 0.000 0.000 0.288 234 V C 0.006 175.960 176.094 -0.233 0.000 1.016 234 V CA -0.605 61.492 62.300 -0.337 0.000 0.840 234 V CB 1.500 32.875 31.823 -0.746 0.000 0.994 234 V HN 0.403 nan 8.190 nan 0.000 0.431 235 T N 2.409 116.883 114.554 -0.134 0.000 2.945 235 T HA 0.822 5.172 4.350 0.000 0.000 0.286 235 T C -0.614 174.102 174.700 0.027 0.000 1.025 235 T CA -0.714 61.370 62.100 -0.028 0.000 1.039 235 T CB 1.984 70.845 68.868 -0.013 0.000 1.068 235 T HN 0.265 nan 8.240 nan 0.000 0.497 236 V N 0.984 120.948 119.914 0.084 0.000 2.628 236 V HA 0.826 4.946 4.120 0.000 0.000 0.306 236 V C -0.091 176.039 176.094 0.060 0.000 1.045 236 V CA -0.951 61.415 62.300 0.110 0.000 0.905 236 V CB 1.488 33.406 31.823 0.157 0.000 0.997 236 V HN 1.348 nan 8.190 nan 0.000 0.436 237 A N 3.186 126.035 122.820 0.049 0.000 2.411 237 A HA 0.613 4.933 4.320 0.000 0.000 0.285 237 A C -0.396 177.198 177.584 0.017 0.000 1.129 237 A CA -0.600 51.454 52.037 0.029 0.000 0.736 237 A CB 0.648 19.664 19.000 0.027 0.000 1.186 237 A HN 0.815 nan 8.150 nan 0.000 0.445 238 E N 0.784 120.990 120.200 0.010 0.000 2.413 238 E HA 0.429 4.779 4.350 0.000 0.000 0.263 238 E C 0.497 177.091 176.600 -0.010 0.000 1.015 238 E CA 0.903 57.301 56.400 -0.004 0.000 0.916 238 E CB 1.010 30.708 29.700 -0.003 0.000 0.947 238 E HN 0.966 nan 8.360 nan 0.000 0.440 239 G N 2.056 110.838 108.800 -0.030 0.000 2.377 239 G HA2 0.104 4.064 3.960 0.000 0.000 0.297 239 G HA3 0.104 4.064 3.960 0.000 0.000 0.297 239 G C -1.861 172.986 174.900 -0.088 0.000 1.547 239 G CA -0.892 44.187 45.100 -0.036 0.000 0.833 239 G HN 0.442 nan 8.290 nan 0.000 0.583 240 D N 0.363 120.721 120.400 -0.071 0.000 2.317 240 D HA 0.441 5.081 4.640 0.000 0.000 0.234 240 D C 1.357 177.604 176.300 -0.088 0.000 1.112 240 D CA -0.961 52.966 54.000 -0.121 0.000 0.840 240 D CB 0.702 41.504 40.800 0.002 0.000 1.078 240 D HN 0.243 nan 8.370 nan 0.000 0.486 241 F N 2.624 122.453 119.950 -0.202 0.000 2.802 241 F HA 0.209 4.736 4.527 -0.000 0.000 0.300 241 F C 0.900 176.445 175.800 -0.425 0.000 1.168 241 F CA -0.404 57.406 58.000 -0.315 0.000 1.433 241 F CB -1.396 37.381 39.000 -0.372 0.000 1.115 241 F HN 0.209 nan 8.300 nan 0.000 0.582 242 F N 0.679 120.760 119.950 0.219 0.000 2.335 242 F HA 0.109 4.636 4.527 -0.000 0.000 0.296 242 F C 1.577 177.390 175.800 0.022 0.000 1.091 242 F CA 0.125 58.167 58.000 0.071 0.000 1.399 242 F CB -0.158 38.844 39.000 0.003 0.000 1.067 242 F HN -0.290 nan 8.300 nan 0.000 0.520 243 K N 1.268 121.769 120.400 0.169 0.000 2.180 243 K HA 0.195 4.515 4.320 0.000 0.000 0.251 243 K C -2.359 174.275 176.600 0.057 0.000 1.014 243 K CA -1.937 54.403 56.287 0.089 0.000 0.913 243 K CB -0.551 31.985 32.500 0.060 0.000 1.008 243 K HN -0.156 nan 8.250 nan 0.000 0.490 244 P HA 0.041 nan 4.420 nan 0.000 0.265 244 P C -0.206 177.104 177.300 0.018 0.000 1.193 244 P CA 0.173 63.286 63.100 0.021 0.000 0.765 244 P CB 0.279 31.989 31.700 0.017 0.000 0.823 245 L N 5.998 127.227 121.223 0.010 0.000 2.452 245 L HA 0.155 4.495 4.340 0.000 0.000 0.267 245 L C -0.836 176.042 176.870 0.013 0.000 1.188 245 L CA -1.358 53.487 54.840 0.009 0.000 0.821 245 L CB -0.008 42.048 42.059 -0.005 0.000 1.102 245 L HN 0.358 nan 8.230 nan 0.000 0.470 246 P HA -0.066 nan 4.420 nan 0.000 0.223 246 P C -0.141 177.177 177.300 0.031 0.000 1.151 246 P CA 0.638 63.751 63.100 0.022 0.000 0.787 246 P CB 0.158 31.872 31.700 0.024 0.000 0.788 247 V N -5.886 114.051 119.914 0.038 0.000 3.080 247 V HA 0.793 4.913 4.120 0.000 0.000 0.311 247 V C -0.800 175.324 176.094 0.051 0.000 1.389 247 V CA -0.553 61.786 62.300 0.065 0.000 1.049 247 V CB 1.503 33.408 31.823 0.136 0.000 1.078 247 V HN 0.021 nan 8.190 nan 0.000 0.468 248 T N -1.827 112.776 114.554 0.080 0.000 2.916 248 T HA 1.000 5.350 4.350 0.000 0.000 0.292 248 T C -0.317 174.436 174.700 0.088 0.000 1.064 248 T CA -0.265 61.866 62.100 0.051 0.000 1.011 248 T CB 1.628 70.524 68.868 0.047 0.000 1.152 248 T HN 2.492 nan 8.240 nan 0.000 0.510 249 A N 0.628 123.452 122.820 0.007 0.000 2.610 249 A HA 0.622 4.942 4.320 0.000 0.000 0.291 249 A C 0.174 177.760 177.584 0.002 0.000 1.086 249 A CA -0.353 51.668 52.037 -0.028 0.000 0.677 249 A CB 1.019 19.762 19.000 -0.428 0.000 1.278 249 A HN 0.934 nan 8.150 nan 0.000 0.414 250 D N 0.071 120.497 120.400 0.044 0.000 2.340 250 D HA 0.123 4.763 4.640 0.000 0.000 0.220 250 D C -0.114 176.216 176.300 0.051 0.000 1.039 250 D CA 0.574 54.607 54.000 0.054 0.000 0.866 250 D CB 0.377 41.224 40.800 0.079 0.000 0.913 250 D HN 0.178 nan 8.370 nan 0.000 0.523 251 V N 0.914 120.837 119.914 0.015 0.000 2.686 251 V HA 0.291 4.411 4.120 0.000 0.000 0.306 251 V C -0.609 175.452 176.094 -0.056 0.000 1.065 251 V CA -0.914 61.397 62.300 0.018 0.000 0.894 251 V CB 2.604 34.485 31.823 0.097 0.000 1.004 251 V HN -0.081 nan 8.190 nan 0.000 0.424 252 V N 5.719 125.607 119.914 -0.042 0.000 2.443 252 V HA 0.511 4.631 4.120 0.000 0.000 0.293 252 V C -0.658 175.403 176.094 -0.055 0.000 1.021 252 V CA -0.532 61.726 62.300 -0.069 0.000 0.848 252 V CB 1.686 33.471 31.823 -0.064 0.000 0.998 252 V HN 0.682 nan 8.190 nan 0.000 0.424 253 L N 6.711 127.892 121.223 -0.070 0.000 2.296 253 L HA 0.663 5.003 4.340 0.000 0.000 0.286 253 L C -0.892 175.934 176.870 -0.073 0.000 1.023 253 L CA 0.037 54.838 54.840 -0.065 0.000 0.812 253 L CB 1.340 43.354 42.059 -0.074 0.000 1.223 253 L HN 0.585 nan 8.230 nan 0.000 0.421 254 L N 5.025 126.206 121.223 -0.070 0.000 2.356 254 L HA 0.403 4.743 4.340 0.000 0.000 0.264 254 L C 0.024 176.849 176.870 -0.074 0.000 1.029 254 L CA -0.220 54.573 54.840 -0.078 0.000 0.897 254 L CB 1.319 43.319 42.059 -0.098 0.000 1.256 254 L HN 0.725 nan 8.230 nan 0.000 0.444 255 S N 3.465 119.136 115.700 -0.048 0.000 2.404 255 S HA 0.409 4.879 4.470 0.000 0.000 0.309 255 S C 0.277 174.936 174.600 0.098 0.000 1.076 255 S CA -0.232 57.933 58.200 -0.058 0.000 1.095 255 S CB -0.256 62.961 63.200 0.027 0.000 0.972 255 S HN 0.463 nan 8.310 nan 0.000 0.484 256 F N 2.774 122.803 119.950 0.131 0.000 2.969 256 F HA -0.209 4.318 4.527 0.000 0.000 0.273 256 F C 0.794 176.662 175.800 0.112 0.000 0.986 256 F CA 0.314 58.401 58.000 0.144 0.000 0.926 256 F CB -2.002 37.119 39.000 0.202 0.000 0.887 256 F HN 0.428 nan 8.300 nan 0.000 0.816 257 V N -0.895 119.122 119.914 0.172 0.000 2.948 257 V HA -0.035 4.085 4.120 0.000 0.000 0.234 257 V C 2.014 178.251 176.094 0.237 0.000 1.205 257 V CA 0.762 63.160 62.300 0.164 0.000 1.234 257 V CB -0.158 31.679 31.823 0.024 0.000 1.020 257 V HN 0.433 nan 8.190 nan 0.000 0.491 258 L N 1.250 122.558 121.223 0.142 0.000 2.081 258 L HA -0.209 4.131 4.340 0.000 0.000 0.212 258 L C 2.559 179.562 176.870 0.222 0.000 1.080 258 L CA 2.175 57.119 54.840 0.174 0.000 0.754 258 L CB -0.694 41.407 42.059 0.071 0.000 0.893 258 L HN 0.478 nan 8.230 nan 0.000 0.433 259 L N -2.188 119.136 121.223 0.169 0.000 2.261 259 L HA -0.191 4.149 4.340 0.000 0.000 0.216 259 L C 1.496 178.419 176.870 0.089 0.000 1.114 259 L CA 1.715 56.634 54.840 0.132 0.000 0.777 259 L CB -0.795 41.345 42.059 0.135 0.000 0.910 259 L HN 0.302 nan 8.230 nan 0.000 0.440 260 N N -1.393 117.346 118.700 0.065 0.000 2.521 260 N HA 0.032 4.772 4.740 0.000 0.000 0.188 260 N C -0.771 174.418 175.510 -0.536 0.000 1.146 260 N CA 0.375 53.297 53.050 -0.213 0.000 0.893 260 N CB 0.031 38.390 38.487 -0.213 0.000 0.975 260 N HN 0.413 nan 8.380 nan 0.000 0.451 261 W N 0.170 121.561 121.300 0.152 0.000 3.033 261 W HA 0.318 4.978 4.660 0.000 0.000 0.336 261 W C 0.096 176.674 176.519 0.098 0.000 1.173 261 W CA -1.040 56.397 57.345 0.153 0.000 1.185 261 W CB 0.626 30.191 29.460 0.175 0.000 1.425 261 W HN -0.248 nan 8.180 nan 0.000 0.536 262 S N 0.139 116.059 115.700 0.367 0.000 2.598 262 S HA -0.043 4.427 4.470 0.000 0.000 0.256 262 S C 0.741 175.450 174.600 0.180 0.000 1.350 262 S CA 0.331 58.657 58.200 0.211 0.000 0.984 262 S CB 0.638 63.945 63.200 0.178 0.000 0.930 262 S HN 0.542 nan 8.310 nan 0.000 0.577 263 D N 1.027 121.495 120.400 0.112 0.000 2.149 263 D HA -0.076 4.564 4.640 0.000 0.000 0.198 263 D C 1.825 178.166 176.300 0.068 0.000 0.990 263 D CA 1.634 55.681 54.000 0.078 0.000 0.839 263 D CB -0.331 40.500 40.800 0.051 0.000 0.948 263 D HN 0.710 nan 8.370 nan 0.000 0.460 264 E N 0.555 120.801 120.200 0.077 0.000 2.076 264 E HA -0.062 4.288 4.350 0.000 0.000 0.190 264 E C 1.644 178.282 176.600 0.063 0.000 0.979 264 E CA 0.718 57.151 56.400 0.055 0.000 0.807 264 E CB -0.077 29.651 29.700 0.047 0.000 0.761 264 E HN 0.243 nan 8.360 nan 0.000 0.454 265 D N 0.466 120.937 120.400 0.118 0.000 2.224 265 D HA -0.055 4.585 4.640 0.000 0.000 0.205 265 D C 1.769 178.104 176.300 0.058 0.000 0.965 265 D CA 1.143 55.222 54.000 0.131 0.000 0.852 265 D CB -0.027 40.938 40.800 0.275 0.000 0.947 265 D HN 0.180 nan 8.370 nan 0.000 0.494 266 A N 1.100 123.972 122.820 0.086 0.000 1.969 266 A HA -0.130 4.190 4.320 0.000 0.000 0.218 266 A C 2.089 179.635 177.584 -0.064 0.000 1.169 266 A CA 0.726 52.768 52.037 0.009 0.000 0.635 266 A CB -0.433 18.610 19.000 0.071 0.000 0.810 266 A HN 0.179 nan 8.150 nan 0.000 0.445 267 L N -0.091 121.115 121.223 -0.029 0.000 2.005 267 L HA -0.081 4.259 4.340 0.000 0.000 0.207 267 L C 2.605 179.441 176.870 -0.058 0.000 1.072 267 L CA 2.924 57.734 54.840 -0.050 0.000 0.744 267 L CB -1.449 40.595 42.059 -0.026 0.000 0.895 267 L HN 0.445 nan 8.230 nan 0.000 0.433 268 T N -1.413 113.129 114.554 -0.020 0.000 2.881 268 T HA -0.146 4.204 4.350 0.000 0.000 0.270 268 T C 2.048 176.724 174.700 -0.040 0.000 1.068 268 T CA 1.564 63.669 62.100 0.008 0.000 1.131 268 T CB -0.345 68.571 68.868 0.081 0.000 0.871 268 T HN 0.366 nan 8.240 nan 0.000 0.479 269 I N 0.139 120.612 120.570 -0.163 0.000 2.233 269 I HA -0.029 4.141 4.170 0.000 0.000 0.243 269 I C 2.454 178.400 176.117 -0.283 0.000 1.093 269 I CA 1.029 62.092 61.300 -0.395 0.000 1.380 269 I CB -0.209 37.357 38.000 -0.723 0.000 1.067 269 I HN 0.258 nan 8.210 nan 0.000 0.413 270 L N 0.123 121.217 121.223 -0.216 0.000 2.083 270 L HA -0.171 4.169 4.340 0.000 0.000 0.209 270 L C 2.720 179.507 176.870 -0.139 0.000 1.083 270 L CA 1.147 55.878 54.840 -0.181 0.000 0.752 270 L CB -0.446 41.507 42.059 -0.178 0.000 0.899 270 L HN 0.186 nan 8.230 nan 0.000 0.433 271 R N -0.382 120.053 120.500 -0.107 0.000 2.115 271 R HA -0.063 4.277 4.340 0.000 0.000 0.226 271 R C 2.227 178.488 176.300 -0.064 0.000 1.100 271 R CA 1.192 57.248 56.100 -0.074 0.000 0.980 271 R CB -0.597 29.674 30.300 -0.049 0.000 0.875 271 R HN 0.405 nan 8.270 nan 0.000 0.445 272 G N 0.267 109.021 108.800 -0.075 0.000 2.422 272 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 272 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 272 G C 1.519 176.374 174.900 -0.074 0.000 1.140 272 G CA 0.539 45.601 45.100 -0.063 0.000 0.775 272 G HN 0.286 nan 8.290 nan 0.000 0.545 273 C N -0.209 119.028 119.300 -0.105 0.000 2.486 273 C HA 0.068 4.528 4.460 0.000 0.000 0.279 273 C C 3.032 177.981 174.990 -0.069 0.000 1.302 273 C CA 0.506 59.465 59.018 -0.097 0.000 1.720 273 C CB -0.687 26.978 27.740 -0.125 0.000 2.030 273 C HN 0.286 nan 8.230 nan 0.000 0.490 274 V N 1.591 121.462 119.914 -0.071 0.000 2.392 274 V HA -0.201 3.919 4.120 0.000 0.000 0.249 274 V C 2.680 178.753 176.094 -0.035 0.000 1.059 274 V CA 2.127 64.396 62.300 -0.052 0.000 1.051 274 V CB -0.753 31.034 31.823 -0.060 0.000 0.658 274 V HN 0.422 nan 8.190 nan 0.000 0.455 275 R N 1.479 121.957 120.500 -0.036 0.000 2.105 275 R HA -0.088 4.252 4.340 0.000 0.000 0.239 275 R C 1.910 178.200 176.300 -0.017 0.000 1.135 275 R CA 2.007 58.094 56.100 -0.023 0.000 0.967 275 R CB -0.876 29.412 30.300 -0.021 0.000 0.861 275 R HN 0.455 nan 8.270 nan 0.000 0.442 276 A N -0.259 122.546 122.820 -0.024 0.000 2.218 276 A HA 0.194 4.514 4.320 0.000 0.000 0.209 276 A C 0.376 177.950 177.584 -0.018 0.000 1.168 276 A CA -0.243 51.782 52.037 -0.019 0.000 0.804 276 A CB -0.163 18.819 19.000 -0.029 0.000 0.834 276 A HN 0.230 nan 8.150 nan 0.000 0.482 277 L N 1.670 122.882 121.223 -0.018 0.000 2.325 277 L HA 0.238 4.578 4.340 0.000 0.000 0.284 277 L C -0.064 176.809 176.870 0.005 0.000 1.089 277 L CA -0.159 54.676 54.840 -0.009 0.000 0.836 277 L CB 0.192 42.247 42.059 -0.007 0.000 1.184 277 L HN 0.293 nan 8.230 nan 0.000 0.444 278 E N 6.707 126.916 120.200 0.015 0.000 2.415 278 E HA 0.074 4.424 4.350 0.000 0.000 0.263 278 E C -2.092 174.523 176.600 0.024 0.000 0.995 278 E CA -1.492 54.923 56.400 0.024 0.000 0.915 278 E CB 0.042 29.765 29.700 0.039 0.000 0.951 278 E HN 0.488 nan 8.360 nan 0.000 0.449 279 P HA -0.101 nan 4.420 nan 0.000 0.263 279 P C 0.639 177.953 177.300 0.024 0.000 1.175 279 P CA 1.081 64.193 63.100 0.020 0.000 0.761 279 P CB 0.438 32.148 31.700 0.017 0.000 0.794 280 G N 1.501 110.316 108.800 0.025 0.000 2.179 280 G HA2 -0.158 3.802 3.960 0.000 0.000 0.260 280 G HA3 -0.158 3.802 3.960 0.000 0.000 0.260 280 G C 0.589 175.511 174.900 0.036 0.000 0.977 280 G CA -0.124 44.993 45.100 0.027 0.000 0.641 280 G HN 0.909 nan 8.290 nan 0.000 0.533 281 G N -0.753 108.071 108.800 0.039 0.000 2.502 281 G HA2 0.662 4.622 3.960 0.000 0.000 0.305 281 G HA3 0.662 4.622 3.960 0.000 0.000 0.305 281 G C -0.217 174.716 174.900 0.056 0.000 1.190 281 G CA -0.726 44.402 45.100 0.048 0.000 0.933 281 G HN 0.339 nan 8.290 nan 0.000 0.503 282 R N -0.300 120.240 120.500 0.066 0.000 2.637 282 R HA 0.426 4.766 4.340 0.000 0.000 0.291 282 R C -0.904 175.430 176.300 0.057 0.000 0.963 282 R CA -0.996 55.149 56.100 0.075 0.000 0.901 282 R CB 1.744 32.102 30.300 0.096 0.000 1.160 282 R HN 0.451 nan 8.270 nan 0.000 0.457 283 L N 3.905 125.181 121.223 0.088 0.000 2.282 283 L HA 0.501 4.841 4.340 0.000 0.000 0.288 283 L C -1.008 175.918 176.870 0.094 0.000 1.033 283 L CA -0.760 54.128 54.840 0.081 0.000 0.807 283 L CB 0.753 42.872 42.059 0.100 0.000 1.209 283 L HN 0.460 nan 8.230 nan 0.000 0.423 284 L N 5.617 126.845 121.223 0.008 0.000 2.329 284 L HA 0.555 4.895 4.340 0.000 0.000 0.279 284 L C -0.618 176.256 176.870 0.007 0.000 1.014 284 L CA -0.934 53.883 54.840 -0.038 0.000 0.814 284 L CB 1.761 43.713 42.059 -0.179 0.000 1.257 284 L HN 0.268 nan 8.230 nan 0.000 0.424 285 V N 4.129 124.066 119.914 0.038 0.000 2.293 285 V HA 0.272 4.392 4.120 0.000 0.000 0.275 285 V C -0.139 175.933 176.094 -0.036 0.000 1.021 285 V CA -0.385 61.929 62.300 0.023 0.000 0.815 285 V CB 1.489 33.384 31.823 0.119 0.000 1.025 285 V HN 0.483 nan 8.190 nan 0.000 0.448 286 L N 5.114 126.266 121.223 -0.118 0.000 2.305 286 L HA 0.713 5.053 4.340 0.000 0.000 0.281 286 L C -0.195 176.386 176.870 -0.482 0.000 1.085 286 L CA 1.250 55.958 54.840 -0.220 0.000 0.813 286 L CB 0.840 42.760 42.059 -0.232 0.000 1.157 286 L HN 0.725 nan 8.230 nan 0.000 0.436 287 D N 2.150 122.285 120.400 -0.441 0.000 3.805 287 D HA 0.331 4.971 4.640 0.000 0.000 0.358 287 D C -0.970 175.398 176.300 0.114 0.000 1.539 287 D CA -0.146 53.629 54.000 -0.375 0.000 0.948 287 D CB 1.127 41.870 40.800 -0.096 0.000 1.486 287 D HN 0.584 nan 8.370 nan 0.000 0.594 297 D N 0.639 121.152 120.400 0.188 0.000 2.137 297 D HA -0.225 4.415 4.640 0.000 0.000 0.189 297 D C 1.789 178.182 176.300 0.155 0.000 0.998 297 D CA 2.387 56.503 54.000 0.194 0.000 0.839 297 D CB -0.237 40.631 40.800 0.113 0.000 0.962 297 D HN 0.464 nan 8.370 nan 0.000 0.446 298 R N -1.223 119.326 120.500 0.082 0.000 2.096 298 R HA -0.084 4.256 4.340 0.000 0.000 0.235 298 R C 2.506 178.814 176.300 0.013 0.000 1.127 298 R CA 1.203 57.330 56.100 0.045 0.000 0.968 298 R CB -0.656 29.660 30.300 0.027 0.000 0.861 298 R HN 0.348 nan 8.270 nan 0.000 0.440 299 F N 0.786 120.619 119.950 -0.196 0.000 2.134 299 F HA -0.159 4.368 4.527 0.000 0.000 0.299 299 F C 1.591 177.203 175.800 -0.313 0.000 1.097 299 F CA 1.431 59.234 58.000 -0.329 0.000 1.264 299 F CB -0.226 38.446 39.000 -0.547 0.000 1.001 299 F HN -0.148 nan 8.300 nan 0.000 0.479 300 F N 0.168 120.149 119.950 0.052 0.000 2.365 300 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 300 F C 2.777 178.476 175.800 -0.169 0.000 1.090 300 F CA 0.926 58.879 58.000 -0.077 0.000 1.408 300 F CB -0.734 38.301 39.000 0.059 0.000 1.060 300 F HN 0.164 nan 8.300 nan 0.000 0.534 301 S N -0.621 115.083 115.700 0.006 0.000 2.439 301 S HA -0.118 4.352 4.470 0.000 0.000 0.224 301 S C 2.053 176.589 174.600 -0.106 0.000 1.029 301 S CA 1.078 59.262 58.200 -0.028 0.000 0.946 301 S CB -0.920 62.285 63.200 0.009 0.000 0.797 301 S HN 0.397 nan 8.310 nan 0.000 0.504 302 T N 0.302 114.748 114.554 -0.179 0.000 2.942 302 T HA 0.196 4.546 4.350 0.000 0.000 0.265 302 T C 1.853 176.396 174.700 -0.260 0.000 1.062 302 T CA 0.642 62.626 62.100 -0.192 0.000 1.139 302 T CB -0.698 68.059 68.868 -0.186 0.000 0.883 302 T HN 0.325 nan 8.240 nan 0.000 0.468 303 L N 0.040 120.997 121.223 -0.444 0.000 2.012 303 L HA 0.005 4.345 4.340 0.000 0.000 0.210 303 L C 2.490 179.228 176.870 -0.220 0.000 1.073 303 L CA 1.544 56.123 54.840 -0.436 0.000 0.748 303 L CB -0.423 41.237 42.059 -0.665 0.000 0.891 303 L HN 0.301 nan 8.230 nan 0.000 0.431 304 L N 0.060 121.180 121.223 -0.171 0.000 2.156 304 L HA -0.206 4.134 4.340 0.000 0.000 0.208 304 L C 1.934 178.724 176.870 -0.133 0.000 1.095 304 L CA 1.988 56.754 54.840 -0.123 0.000 0.770 304 L CB -0.606 41.406 42.059 -0.078 0.000 0.914 304 L HN 0.301 nan 8.230 nan 0.000 0.439 305 D N -0.875 119.455 120.400 -0.116 0.000 2.117 305 D HA -0.203 4.437 4.640 0.000 0.000 0.197 305 D C 2.147 178.393 176.300 -0.090 0.000 0.987 305 D CA 1.545 55.489 54.000 -0.093 0.000 0.829 305 D CB -0.055 40.701 40.800 -0.074 0.000 0.961 305 D HN 0.408 nan 8.370 nan 0.000 0.460 306 L N -0.297 120.890 121.223 -0.060 0.000 2.109 306 L HA 0.029 4.369 4.340 0.000 0.000 0.207 306 L C 1.810 178.683 176.870 0.005 0.000 1.086 306 L CA 0.408 55.267 54.840 0.031 0.000 0.760 306 L CB -0.285 41.866 42.059 0.154 0.000 0.910 306 L HN -0.003 nan 8.230 nan 0.000 0.437 310 T N 0.956 115.381 114.554 -0.215 0.000 2.857 310 T HA 0.142 4.492 4.350 0.000 0.000 0.266 310 T C 0.978 175.682 174.700 0.007 0.000 1.048 310 T CA 1.143 63.092 62.100 -0.252 0.000 1.139 310 T CB -0.353 68.025 68.868 -0.816 0.000 0.874 310 T HN 0.134 nan 8.240 nan 0.000 0.455 314 G N 0.164 108.928 108.800 -0.060 0.000 2.568 314 G HA2 0.828 4.788 3.960 0.000 0.000 0.293 314 G HA3 0.828 4.788 3.960 0.000 0.000 0.293 314 G C -0.224 174.671 174.900 -0.007 0.000 1.347 314 G CA -0.577 44.512 45.100 -0.017 0.000 1.039 314 G HN 0.879 nan 8.290 nan 0.000 0.523 315 R N -2.256 118.254 120.500 0.016 0.000 2.739 315 R HA 0.297 4.637 4.340 0.000 0.000 0.266 315 R C -1.940 174.372 176.300 0.021 0.000 1.044 315 R CA -0.763 55.340 56.100 0.004 0.000 0.885 315 R CB 0.790 31.097 30.300 0.010 0.000 1.260 315 R HN 0.396 nan 8.270 nan 0.000 0.477 316 V N 2.974 122.890 119.914 0.004 0.000 2.446 316 V HA 0.237 4.357 4.120 0.000 0.000 0.276 316 V C 0.596 176.704 176.094 0.024 0.000 1.030 316 V CA 0.098 62.406 62.300 0.013 0.000 1.033 316 V CB 0.257 32.074 31.823 -0.010 0.000 0.993 316 V HN 0.554 nan 8.190 nan 0.000 0.477 317 R N 2.919 123.443 120.500 0.040 0.000 2.407 317 R HA 0.487 4.827 4.340 0.000 0.000 0.303 317 R C 0.612 176.939 176.300 0.045 0.000 0.981 317 R CA -0.417 55.708 56.100 0.043 0.000 0.905 317 R CB 1.639 31.971 30.300 0.053 0.000 1.099 317 R HN 0.885 nan 8.270 nan 0.000 0.459 318 T N -0.641 113.938 114.554 0.040 0.000 2.726 318 T HA 0.106 4.456 4.350 0.000 0.000 0.294 318 T C 1.304 176.034 174.700 0.051 0.000 1.013 318 T CA -0.483 61.642 62.100 0.041 0.000 0.996 318 T CB 0.867 69.755 68.868 0.033 0.000 1.016 318 T HN 0.552 nan 8.240 nan 0.000 0.529 319 R N 0.696 121.225 120.500 0.048 0.000 2.083 319 R HA -0.113 4.227 4.340 0.000 0.000 0.237 319 R C 2.092 178.432 176.300 0.066 0.000 1.137 319 R CA 2.094 58.227 56.100 0.055 0.000 0.951 319 R CB -0.538 29.785 30.300 0.037 0.000 0.851 319 R HN 0.727 nan 8.270 nan 0.000 0.434 320 D N 0.649 121.081 120.400 0.053 0.000 2.144 320 D HA -0.150 4.490 4.640 0.000 0.000 0.200 320 D C 1.639 177.976 176.300 0.061 0.000 0.978 320 D CA 1.076 55.110 54.000 0.056 0.000 0.833 320 D CB -0.228 40.596 40.800 0.040 0.000 0.961 320 D HN 0.401 nan 8.370 nan 0.000 0.470 321 E N 0.452 120.684 120.200 0.054 0.000 2.204 321 E HA -0.100 4.250 4.350 0.000 0.000 0.195 321 E C 2.271 178.904 176.600 0.055 0.000 0.990 321 E CA 0.440 56.869 56.400 0.048 0.000 0.821 321 E CB 0.229 29.954 29.700 0.041 0.000 0.750 321 E HN 0.120 nan 8.360 nan 0.000 0.477 322 V N 0.483 120.445 119.914 0.080 0.000 2.346 322 V HA -0.185 3.935 4.120 0.000 0.000 0.244 322 V C 2.298 178.460 176.094 0.113 0.000 1.037 322 V CA 1.075 63.432 62.300 0.095 0.000 1.029 322 V CB -0.318 31.592 31.823 0.144 0.000 0.663 322 V HN 0.122 nan 8.190 nan 0.000 0.454 323 V N 1.123 121.153 119.914 0.193 0.000 2.546 323 V HA -0.290 3.830 4.120 0.000 0.000 0.254 323 V C 1.966 178.115 176.094 0.091 0.000 1.076 323 V CA 2.318 64.768 62.300 0.251 0.000 1.087 323 V CB -0.899 31.052 31.823 0.213 0.000 0.674 323 V HN 0.598 nan 8.190 nan 0.000 0.470 324 D N -0.796 119.630 120.400 0.044 0.000 2.301 324 D HA 0.021 4.661 4.640 0.000 0.000 0.206 324 D C 1.818 178.103 176.300 -0.026 0.000 0.979 324 D CA 0.214 54.221 54.000 0.012 0.000 0.874 324 D CB -0.128 40.685 40.800 0.021 0.000 0.968 324 D HN 0.238 nan 8.370 nan 0.000 0.510 325 L N 0.974 122.175 121.223 -0.037 0.000 2.093 325 L HA 0.032 4.372 4.340 0.000 0.000 0.208 325 L C 2.238 179.019 176.870 -0.148 0.000 1.085 325 L CA 1.116 55.916 54.840 -0.068 0.000 0.755 325 L CB -0.971 41.059 42.059 -0.049 0.000 0.904 325 L HN -0.002 nan 8.230 nan 0.000 0.435 326 A N -0.699 121.970 122.820 -0.251 0.000 1.855 326 A HA -0.064 4.256 4.320 0.000 0.000 0.215 326 A C 2.397 179.786 177.584 -0.326 0.000 1.191 326 A CA 1.552 53.287 52.037 -0.504 0.000 0.613 326 A CB -1.399 16.859 19.000 -1.236 0.000 0.829 326 A HN 0.414 nan 8.150 nan 0.000 0.442 327 G N -1.056 107.636 108.800 -0.181 0.000 2.450 327 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 327 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 327 G C 1.719 176.579 174.900 -0.066 0.000 1.130 327 G CA 1.363 46.418 45.100 -0.075 0.000 0.760 327 G HN 0.566 nan 8.290 nan 0.000 0.557 328 S N 0.000 115.657 115.700 -0.071 0.000 2.607 328 S HA 0.391 4.861 4.470 0.000 0.000 0.224 328 S C 1.616 176.178 174.600 -0.063 0.000 0.969 328 S CA 0.927 59.096 58.200 -0.052 0.000 0.927 328 S CB -0.127 63.049 63.200 -0.041 0.000 0.772 328 S HN 0.565 nan 8.310 nan 0.000 0.533 329 A N -0.611 122.154 122.820 -0.090 0.000 2.624 329 A HA 0.619 4.939 4.320 0.000 0.000 0.287 329 A C 1.046 178.580 177.584 -0.084 0.000 1.087 329 A CA 0.234 52.217 52.037 -0.089 0.000 0.964 329 A CB -0.168 18.763 19.000 -0.116 0.000 1.231 329 A HN 1.098 nan 8.150 nan 0.000 0.551 330 G N -0.301 108.457 108.800 -0.071 0.000 2.164 330 G HA2 -0.131 3.829 3.960 0.000 0.000 0.212 330 G HA3 -0.131 3.829 3.960 0.000 0.000 0.212 330 G C -0.346 174.525 174.900 -0.049 0.000 1.031 330 G CA 0.175 45.246 45.100 -0.048 0.000 0.730 330 G HN 0.606 nan 8.290 nan 0.000 0.501 331 L N -0.007 121.169 121.223 -0.078 0.000 2.410 331 L HA 0.827 5.167 4.340 0.000 0.000 0.270 331 L C 0.348 177.252 176.870 0.057 0.000 0.983 331 L CA -0.720 54.088 54.840 -0.054 0.000 0.822 331 L CB 2.202 44.102 42.059 -0.265 0.000 1.285 331 L HN 0.358 nan 8.230 nan 0.000 0.409 332 A N 2.937 125.864 122.820 0.178 0.000 2.324 332 A HA 0.676 4.996 4.320 0.000 0.000 0.330 332 A C -0.816 176.971 177.584 0.339 0.000 1.165 332 A CA -0.590 51.577 52.037 0.216 0.000 0.813 332 A CB 1.303 20.369 19.000 0.111 0.000 1.197 332 A HN 0.636 nan 8.150 nan 0.000 0.484 333 L N 2.411 123.796 121.223 0.269 0.000 2.462 333 L HA 0.359 4.699 4.340 0.000 0.000 0.272 333 L C 1.189 178.031 176.870 -0.047 0.000 1.166 333 L CA 1.043 55.875 54.840 -0.013 0.000 0.880 333 L CB 0.945 42.975 42.059 -0.048 0.000 1.142 333 L HN 0.834 nan 8.230 nan 0.000 0.473 334 A N 3.139 125.888 122.820 -0.118 0.000 1.973 334 A HA 0.389 4.709 4.320 0.000 0.000 0.210 334 A C 0.665 178.198 177.584 -0.086 0.000 1.200 334 A CA 0.899 52.897 52.037 -0.066 0.000 0.707 334 A CB -0.139 18.839 19.000 -0.036 0.000 0.862 334 A HN 0.833 nan 8.150 nan 0.000 0.461 335 S N -2.016 113.599 115.700 -0.141 0.000 2.643 335 S HA 0.536 5.006 4.470 0.000 0.000 0.266 335 S C -1.071 173.446 174.600 -0.139 0.000 1.130 335 S CA -0.349 57.786 58.200 -0.107 0.000 0.817 335 S CB 1.078 64.240 63.200 -0.063 0.000 1.107 335 S HN 0.527 nan 8.310 nan 0.000 0.471 336 E N 0.135 120.286 120.200 -0.082 0.000 2.446 336 E HA 0.742 5.092 4.350 0.000 0.000 0.276 336 E C -1.695 174.898 176.600 -0.012 0.000 0.969 336 E CA -1.024 55.340 56.400 -0.060 0.000 0.800 336 E CB 1.747 31.410 29.700 -0.061 0.000 1.341 336 E HN 0.879 nan 8.360 nan 0.000 0.460 337 R N 0.511 121.022 120.500 0.019 0.000 2.647 337 R HA 0.277 4.617 4.340 0.000 0.000 0.260 337 R C -1.529 174.781 176.300 0.017 0.000 1.154 337 R CA -0.704 55.410 56.100 0.023 0.000 1.029 337 R CB 0.941 31.274 30.300 0.055 0.000 1.262 337 R HN 0.594 nan 8.270 nan 0.000 0.437 338 T N -0.570 113.946 114.554 -0.064 0.000 2.940 338 T HA 0.755 5.105 4.350 0.000 0.000 0.288 338 T C -0.470 174.038 174.700 -0.321 0.000 1.033 338 T CA -0.385 61.602 62.100 -0.189 0.000 1.033 338 T CB 1.829 70.632 68.868 -0.107 0.000 1.079 338 T HN 0.856 nan 8.240 nan 0.000 0.496 339 S N 0.791 116.115 115.700 -0.626 0.000 2.580 339 S HA 0.603 5.073 4.470 0.000 0.000 0.281 339 S C -0.078 174.204 174.600 -0.531 0.000 1.129 339 S CA -0.349 57.541 58.200 -0.517 0.000 0.862 339 S CB 0.763 63.719 63.200 -0.406 0.000 1.090 339 S HN 1.437 nan 8.310 nan 0.000 0.451 340 G N 1.299 109.964 108.800 -0.226 0.000 2.483 340 G HA2 0.493 4.453 3.960 0.000 0.000 0.248 340 G HA3 0.493 4.453 3.960 0.000 0.000 0.248 340 G C -0.214 174.669 174.900 -0.028 0.000 1.248 340 G CA 0.108 45.140 45.100 -0.113 0.000 0.838 340 G HN 1.169 nan 8.290 nan 0.000 0.566 341 S N -0.168 115.542 115.700 0.016 0.000 2.532 341 S HA 0.416 4.886 4.470 0.000 0.000 0.299 341 S C 1.313 175.910 174.600 -0.006 0.000 1.105 341 S CA 0.240 58.479 58.200 0.065 0.000 1.018 341 S CB 1.791 65.075 63.200 0.140 0.000 1.021 341 S HN 0.959 nan 8.310 nan 0.000 0.483 342 T N 1.470 116.024 114.554 0.000 0.000 2.867 342 T HA -0.114 4.236 4.350 0.000 0.000 0.268 342 T C 1.765 176.441 174.700 -0.040 0.000 1.057 342 T CA 2.271 64.361 62.100 -0.017 0.000 1.136 342 T CB -0.750 68.115 68.868 -0.005 0.000 0.874 342 T HN 0.739 nan 8.240 nan 0.000 0.466 343 T N -0.050 114.473 114.554 -0.052 0.000 3.067 343 T HA 0.300 4.650 4.350 0.000 0.000 0.257 343 T C 0.604 175.218 174.700 -0.144 0.000 1.105 343 T CA -0.201 61.849 62.100 -0.082 0.000 1.104 343 T CB -0.413 68.408 68.868 -0.078 0.000 0.925 343 T HN 0.374 nan 8.240 nan 0.000 0.498 344 L N 2.900 124.012 121.223 -0.185 0.000 2.289 344 L HA 0.406 4.746 4.340 0.000 0.000 0.285 344 L C -1.679 175.006 176.870 -0.309 0.000 1.049 344 L CA -2.025 52.594 54.840 -0.367 0.000 0.804 344 L CB 1.824 43.595 42.059 -0.480 0.000 1.195 344 L HN 0.074 nan 8.230 nan 0.000 0.428 345 P HA 0.123 nan 4.420 nan 0.000 0.249 345 P C -0.928 176.407 177.300 0.058 0.000 1.544 345 P CA 0.153 63.201 63.100 -0.087 0.000 0.932 345 P CB -0.293 31.410 31.700 0.003 0.000 1.524 346 F N -3.037 116.941 119.950 0.047 0.000 2.713 346 F HA 0.574 5.101 4.527 0.000 0.000 0.311 346 F C -1.088 174.764 175.800 0.088 0.000 1.141 346 F CA -1.767 56.272 58.000 0.064 0.000 0.939 346 F CB 0.188 39.238 39.000 0.084 0.000 1.325 346 F HN -0.418 nan 8.300 nan 0.000 0.453 347 D N 2.297 122.872 120.400 0.291 0.000 2.308 347 D HA 0.338 4.978 4.640 0.000 0.000 0.251 347 D C -0.343 176.141 176.300 0.307 0.000 1.127 347 D CA 0.133 54.211 54.000 0.131 0.000 0.876 347 D CB 0.811 41.623 40.800 0.021 0.000 1.176 347 D HN 0.498 nan 8.370 nan 0.000 0.446 348 F N -0.140 119.958 119.950 0.247 0.000 2.378 348 F HA 0.669 5.196 4.527 -0.000 0.000 0.325 348 F C 0.125 176.019 175.800 0.157 0.000 1.097 348 F CA -1.259 56.910 58.000 0.281 0.000 1.079 348 F CB 1.030 40.186 39.000 0.261 0.000 1.240 348 F HN 0.117 nan 8.300 nan 0.000 0.519 349 S N 2.656 118.637 115.700 0.468 0.000 2.614 349 S HA 0.658 5.128 4.470 0.000 0.000 0.288 349 S C -1.246 173.496 174.600 0.237 0.000 1.137 349 S CA -0.745 57.615 58.200 0.267 0.000 0.992 349 S CB 0.495 63.774 63.200 0.132 0.000 1.026 349 S HN 0.666 nan 8.310 nan 0.000 0.486 350 I N 5.579 126.278 120.570 0.214 0.000 2.354 350 I HA 0.363 4.533 4.170 0.000 0.000 0.286 350 I C -0.774 175.348 176.117 0.008 0.000 1.007 350 I CA -0.596 60.765 61.300 0.102 0.000 1.167 350 I CB 1.290 39.373 38.000 0.138 0.000 1.320 350 I HN 0.468 nan 8.210 nan 0.000 0.458 351 L N 6.603 127.795 121.223 -0.052 0.000 2.265 351 L HA 0.422 4.762 4.340 0.000 0.000 0.289 351 L C 0.201 176.871 176.870 -0.335 0.000 1.033 351 L CA -0.346 54.361 54.840 -0.222 0.000 0.814 351 L CB 1.447 43.395 42.059 -0.184 0.000 1.203 351 L HN 0.608 nan 8.230 nan 0.000 0.423 352 E N 3.603 123.570 120.200 -0.388 0.000 2.146 352 E HA 0.458 4.808 4.350 0.000 0.000 0.282 352 E C -1.506 174.842 176.600 -0.421 0.000 0.989 352 E CA -0.482 55.768 56.400 -0.251 0.000 0.799 352 E CB 0.973 30.640 29.700 -0.055 0.000 1.088 352 E HN 0.311 nan 8.360 nan 0.000 0.397 353 F N 1.527 121.480 119.950 0.005 0.000 2.546 353 F HA 0.383 4.910 4.527 0.000 0.000 0.320 353 F C 0.529 176.331 175.800 0.004 0.000 1.076 353 F CA -0.585 57.416 58.000 0.001 0.000 0.928 353 F CB 2.217 41.211 39.000 -0.011 0.000 1.189 353 F HN 0.329 nan 8.300 nan 0.000 0.465 354 T N -0.666 114.015 114.554 0.211 0.000 2.927 354 T HA 0.800 5.150 4.350 0.000 0.000 0.286 354 T C -0.469 174.292 174.700 0.101 0.000 1.040 354 T CA -1.108 61.065 62.100 0.121 0.000 1.010 354 T CB 1.592 70.506 68.868 0.076 0.000 1.177 354 T HN 0.739 nan 8.240 nan 0.000 0.546 355 A N 1.045 123.899 122.820 0.057 0.000 2.409 355 A HA 0.500 4.820 4.320 0.000 0.000 0.262 355 A C 1.600 179.204 177.584 0.032 0.000 1.113 355 A CA -0.243 51.813 52.037 0.032 0.000 0.790 355 A CB 0.117 19.128 19.000 0.017 0.000 1.046 355 A HN 1.420 nan 8.150 nan 0.000 0.496 356 V N 2.797 122.726 119.914 0.025 0.000 2.307 356 V HA -0.084 4.036 4.120 0.000 0.000 0.245 356 V C 1.329 177.432 176.094 0.015 0.000 1.045 356 V CA 2.353 64.668 62.300 0.023 0.000 1.024 356 V CB -1.072 30.762 31.823 0.018 0.000 0.651 356 V HN 0.997 nan 8.190 nan 0.000 0.449 357 S N 0.000 115.705 115.700 0.009 0.000 2.498 357 S HA 0.000 4.470 4.470 0.000 0.000 0.327 357 S CA 0.000 58.204 58.200 0.006 0.000 1.107 357 S CB 0.000 63.201 63.200 0.001 0.000 0.593 357 S HN 0.000 nan 8.310 nan 0.000 0.517