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 3etu_1_A DATA FIRST_RESID 37 DATA SEQUENCE DSSDLLQREA ILANELNILD NLKTFLNLIK EVKTNLNILE LENCYYSLQS DATA SEQUENCE LRKKMRNNAA YLKQSFNFQQ SISTYVDTLH LELVSTLYKI LTNGFWKITE DATA SEQUENCE NSIQFTPTVE WGKDKVHIEY DTFMDFVAQQ YFPKGSLDNQ AWFILDMTSA DATA SEQUENCE DSQEQVRAKL NTIMKEYMNL SRIVSMIKNS IFISGKEISY ENEKNILVFS DATA SEQUENCE KSXXXXXXCV STVLTSFEAV CDFMLDGLAF RDRKTLSYEL GPLFNTEFTK DATA SEQUENCE FVKNNASIIL ESLDSPLKNL VSVINNKLTR LVAKSEVTNW THSGKEIQDL DATA SEQUENCE LMNKQLYYNL LLDKVLESH 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 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.296 176.300 -0.007 0.000 2.045 37 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 37 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 38 S N 0.487 116.183 115.700 -0.006 0.000 2.428 38 S HA -0.116 4.343 4.470 -0.019 0.000 0.230 38 S C 2.048 176.644 174.600 -0.007 0.000 1.014 38 S CA 1.843 60.040 58.200 -0.006 0.000 0.957 38 S CB -0.240 62.957 63.200 -0.005 0.000 0.784 38 S HN 0.265 nan 8.310 nan 0.000 0.499 39 S N 2.420 118.116 115.700 -0.007 0.000 2.383 39 S HA -0.151 4.307 4.470 -0.019 0.000 0.227 39 S C 1.471 176.066 174.600 -0.009 0.000 1.026 39 S CA 1.102 59.298 58.200 -0.007 0.000 0.981 39 S CB -0.726 62.470 63.200 -0.007 0.000 0.818 39 S HN 0.483 nan 8.310 nan 0.000 0.472 40 D N 2.013 122.408 120.400 -0.009 0.000 2.117 40 D HA -0.015 4.614 4.640 -0.019 0.000 0.197 40 D C 2.023 178.317 176.300 -0.010 0.000 0.987 40 D CA 1.055 55.049 54.000 -0.010 0.000 0.829 40 D CB -0.467 40.327 40.800 -0.010 0.000 0.961 40 D HN 0.392 nan 8.370 nan 0.000 0.460 41 L N 0.176 121.393 121.223 -0.009 0.000 2.046 41 L HA -0.161 4.167 4.340 -0.019 0.000 0.208 41 L C 2.405 179.269 176.870 -0.009 0.000 1.077 41 L CA 0.459 55.294 54.840 -0.009 0.000 0.747 41 L CB -0.332 41.722 42.059 -0.008 0.000 0.896 41 L HN 0.047 nan 8.230 nan 0.000 0.432 42 L N -0.358 120.860 121.223 -0.009 0.000 1.976 42 L HA -0.241 4.088 4.340 -0.019 0.000 0.209 42 L C 2.588 179.451 176.870 -0.010 0.000 1.071 42 L CA 1.795 56.630 54.840 -0.009 0.000 0.746 42 L CB -0.664 41.391 42.059 -0.008 0.000 0.890 42 L HN 0.236 nan 8.230 nan 0.000 0.432 43 Q N -0.723 119.070 119.800 -0.011 0.000 2.096 43 Q HA -0.316 4.013 4.340 -0.019 0.000 0.208 43 Q C 2.402 178.393 176.000 -0.016 0.000 0.993 43 Q CA 2.283 58.078 55.803 -0.013 0.000 0.862 43 Q CB -0.415 28.314 28.738 -0.014 0.000 0.915 43 Q HN 0.476 nan 8.270 nan 0.000 0.416 44 R N 0.409 120.900 120.500 -0.015 0.000 2.120 44 R HA -0.153 4.175 4.340 -0.019 0.000 0.234 44 R C 1.647 177.938 176.300 -0.016 0.000 1.123 44 R CA 1.165 57.255 56.100 -0.017 0.000 0.975 44 R CB 0.192 30.483 30.300 -0.015 0.000 0.866 44 R HN 0.211 nan 8.270 nan 0.000 0.446 45 E N -0.034 120.158 120.200 -0.013 0.000 2.170 45 E HA -0.032 4.306 4.350 -0.019 0.000 0.191 45 E C 1.813 178.406 176.600 -0.013 0.000 0.981 45 E CA 0.882 57.274 56.400 -0.012 0.000 0.830 45 E CB 0.028 29.723 29.700 -0.010 0.000 0.775 45 E HN 0.423 nan 8.360 nan 0.000 0.470 46 A N 1.538 124.350 122.820 -0.013 0.000 1.858 46 A HA -0.155 4.153 4.320 -0.019 0.000 0.216 46 A C 2.317 179.891 177.584 -0.017 0.000 1.190 46 A CA 1.137 53.166 52.037 -0.013 0.000 0.617 46 A CB -0.725 18.267 19.000 -0.013 0.000 0.827 46 A HN 0.141 nan 8.150 nan 0.000 0.443 47 I N -0.277 120.280 120.570 -0.020 0.000 2.127 47 I HA -0.294 3.864 4.170 -0.019 0.000 0.241 47 I C 2.366 178.467 176.117 -0.026 0.000 1.075 47 I CA 1.420 62.704 61.300 -0.027 0.000 1.334 47 I CB -0.373 37.609 38.000 -0.031 0.000 1.040 47 I HN 0.283 nan 8.210 nan 0.000 0.405 48 L N 0.336 121.546 121.223 -0.022 0.000 2.187 48 L HA -0.209 4.119 4.340 -0.019 0.000 0.213 48 L C 2.647 179.507 176.870 -0.017 0.000 1.100 48 L CA 1.136 55.964 54.840 -0.020 0.000 0.765 48 L CB -0.656 41.393 42.059 -0.017 0.000 0.904 48 L HN 0.275 nan 8.230 nan 0.000 0.437 49 A N -0.527 122.284 122.820 -0.014 0.000 2.016 49 A HA -0.099 4.210 4.320 -0.019 0.000 0.217 49 A C 1.906 179.484 177.584 -0.010 0.000 1.162 49 A CA 1.111 53.141 52.037 -0.011 0.000 0.662 49 A CB -0.287 18.707 19.000 -0.009 0.000 0.812 49 A HN 0.440 nan 8.150 nan 0.000 0.450 50 N N -0.650 118.042 118.700 -0.014 0.000 2.280 50 N HA -0.033 4.695 4.740 -0.019 0.000 0.192 50 N C 1.457 176.957 175.510 -0.018 0.000 1.109 50 N CA 0.574 53.615 53.050 -0.014 0.000 0.855 50 N CB 0.220 38.697 38.487 -0.017 0.000 0.974 50 N HN 0.775 nan 8.380 nan 0.000 0.482 51 E N 1.372 121.559 120.200 -0.021 0.000 2.023 51 E HA -0.190 4.148 4.350 -0.019 0.000 0.196 51 E C 1.889 178.479 176.600 -0.017 0.000 1.003 51 E CA 0.980 57.365 56.400 -0.026 0.000 0.809 51 E CB -0.009 29.675 29.700 -0.026 0.000 0.755 51 E HN 0.082 nan 8.360 nan 0.000 0.449 52 L N 1.938 123.156 121.223 -0.010 0.000 2.191 52 L HA -0.159 4.169 4.340 -0.019 0.000 0.212 52 L C 1.944 178.817 176.870 0.005 0.000 1.103 52 L CA 1.862 56.700 54.840 -0.002 0.000 0.769 52 L CB -0.787 41.272 42.059 -0.001 0.000 0.908 52 L HN 0.269 nan 8.230 nan 0.000 0.438 53 N N -0.326 118.377 118.700 0.004 0.000 2.106 53 N HA -0.204 4.525 4.740 -0.019 0.000 0.188 53 N C 1.989 177.510 175.510 0.018 0.000 1.029 53 N CA 1.703 54.762 53.050 0.014 0.000 0.848 53 N CB -0.079 38.415 38.487 0.011 0.000 1.007 53 N HN 0.443 nan 8.380 nan 0.000 0.423 54 I N 1.418 121.989 120.570 0.001 0.000 2.179 54 I HA -0.282 3.876 4.170 -0.019 0.000 0.242 54 I C 2.209 178.327 176.117 0.002 0.000 1.088 54 I CA 0.954 62.249 61.300 -0.009 0.000 1.357 54 I CB -0.178 37.796 38.000 -0.043 0.000 1.051 54 I HN 0.189 nan 8.210 nan 0.000 0.409 55 L N -0.099 121.124 121.223 -0.000 0.000 2.141 55 L HA -0.219 4.110 4.340 -0.019 0.000 0.209 55 L C 2.137 179.028 176.870 0.035 0.000 1.094 55 L CA 1.362 56.208 54.840 0.011 0.000 0.763 55 L CB -0.720 41.340 42.059 0.002 0.000 0.908 55 L HN 0.285 nan 8.230 nan 0.000 0.437 56 D N 0.366 120.788 120.400 0.038 0.000 2.097 56 D HA -0.214 4.415 4.640 -0.019 0.000 0.197 56 D C 1.918 178.272 176.300 0.089 0.000 0.984 56 D CA 1.353 55.384 54.000 0.052 0.000 0.826 56 D CB 0.053 40.877 40.800 0.040 0.000 0.973 56 D HN 0.166 nan 8.370 nan 0.000 0.460 57 N N -0.579 118.183 118.700 0.104 0.000 2.043 57 N HA -0.186 4.543 4.740 -0.019 0.000 0.193 57 N C 1.803 177.466 175.510 0.255 0.000 1.037 57 N CA 1.316 54.478 53.050 0.186 0.000 0.851 57 N CB -0.423 38.153 38.487 0.147 0.000 1.027 57 N HN 0.201 nan 8.380 nan 0.000 0.422 58 L N 1.429 122.727 121.223 0.125 0.000 2.012 58 L HA -0.171 4.158 4.340 -0.019 0.000 0.210 58 L C 2.296 179.268 176.870 0.168 0.000 1.073 58 L CA 1.866 56.773 54.840 0.112 0.000 0.748 58 L CB -0.825 41.272 42.059 0.064 0.000 0.891 58 L HN 0.228 nan 8.230 nan 0.000 0.431 59 K N -1.277 119.195 120.400 0.120 0.000 2.059 59 K HA -0.235 4.074 4.320 -0.019 0.000 0.212 59 K C 1.869 178.536 176.600 0.112 0.000 1.050 59 K CA 2.291 58.635 56.287 0.095 0.000 0.927 59 K CB -0.374 32.164 32.500 0.063 0.000 0.714 59 K HN 0.481 nan 8.250 nan 0.000 0.447 60 T N 0.932 115.568 114.554 0.136 0.000 2.622 60 T HA -0.165 4.174 4.350 -0.019 0.000 0.266 60 T C 1.656 176.404 174.700 0.080 0.000 1.047 60 T CA 1.915 64.067 62.100 0.087 0.000 1.159 60 T CB -0.530 68.381 68.868 0.071 0.000 0.863 60 T HN 0.181 nan 8.240 nan 0.000 0.422 61 F N 1.197 121.151 119.950 0.007 0.000 2.120 61 F HA -0.074 4.443 4.527 -0.016 0.000 0.300 61 F C 2.194 177.993 175.800 -0.001 0.000 1.095 61 F CA 0.983 58.983 58.000 0.001 0.000 1.249 61 F CB -0.743 38.274 39.000 0.029 0.000 0.995 61 F HN 0.091 nan 8.300 nan 0.000 0.480 62 L N -0.608 120.731 121.223 0.194 0.000 2.141 62 L HA -0.211 4.118 4.340 -0.019 0.000 0.209 62 L C 2.148 179.056 176.870 0.064 0.000 1.094 62 L CA 0.881 55.779 54.840 0.098 0.000 0.763 62 L CB -0.654 41.447 42.059 0.070 0.000 0.908 62 L HN 0.114 nan 8.230 nan 0.000 0.437 63 N N 0.140 118.870 118.700 0.051 0.000 2.188 63 N HA -0.110 4.619 4.740 -0.019 0.000 0.184 63 N C 1.925 177.440 175.510 0.009 0.000 1.018 63 N CA 1.195 54.260 53.050 0.025 0.000 0.858 63 N CB -0.180 38.314 38.487 0.012 0.000 0.989 63 N HN 0.311 nan 8.380 nan 0.000 0.426 64 L N 0.291 121.506 121.223 -0.014 0.000 2.109 64 L HA 0.024 4.353 4.340 -0.019 0.000 0.207 64 L C 2.065 178.939 176.870 0.006 0.000 1.086 64 L CA 0.598 55.413 54.840 -0.041 0.000 0.760 64 L CB -0.204 41.776 42.059 -0.132 0.000 0.910 64 L HN 0.066 nan 8.230 nan 0.000 0.437 65 I N -0.262 120.335 120.570 0.046 0.000 2.286 65 I HA -0.243 3.915 4.170 -0.019 0.000 0.245 65 I C 2.594 178.769 176.117 0.098 0.000 1.104 65 I CA 0.810 62.170 61.300 0.100 0.000 1.397 65 I CB -0.124 37.959 38.000 0.139 0.000 1.072 65 I HN 0.125 nan 8.210 nan 0.000 0.417 66 K N 1.321 121.765 120.400 0.073 0.000 2.074 66 K HA -0.269 4.039 4.320 -0.019 0.000 0.209 66 K C 1.891 178.525 176.600 0.058 0.000 1.048 66 K CA 1.721 58.048 56.287 0.066 0.000 0.926 66 K CB -0.200 32.329 32.500 0.048 0.000 0.713 66 K HN 0.159 nan 8.250 nan 0.000 0.444 67 E N -0.227 119.999 120.200 0.044 0.000 2.023 67 E HA -0.140 4.198 4.350 -0.019 0.000 0.196 67 E C 1.833 178.463 176.600 0.049 0.000 1.003 67 E CA 1.835 58.257 56.400 0.037 0.000 0.809 67 E CB -0.430 29.281 29.700 0.019 0.000 0.755 67 E HN 0.077 nan 8.360 nan 0.000 0.449 68 V N 0.996 120.943 119.914 0.054 0.000 2.250 68 V HA -0.365 3.744 4.120 -0.019 0.000 0.250 68 V C 2.304 178.443 176.094 0.075 0.000 1.060 68 V CA 2.585 64.924 62.300 0.066 0.000 1.030 68 V CB -0.556 31.314 31.823 0.078 0.000 0.643 68 V HN 0.295 nan 8.190 nan 0.000 0.445 69 K N -0.728 119.723 120.400 0.086 0.000 2.097 69 K HA -0.112 4.196 4.320 -0.019 0.000 0.205 69 K C 2.238 178.882 176.600 0.075 0.000 1.050 69 K CA 1.669 58.008 56.287 0.087 0.000 0.938 69 K CB -0.403 32.163 32.500 0.110 0.000 0.718 69 K HN 0.493 nan 8.250 nan 0.000 0.442 70 T N 1.289 115.883 114.554 0.066 0.000 2.674 70 T HA -0.128 4.211 4.350 -0.019 0.000 0.265 70 T C 1.516 176.252 174.700 0.060 0.000 1.039 70 T CA 1.598 63.734 62.100 0.059 0.000 1.150 70 T CB -0.394 68.504 68.868 0.050 0.000 0.864 70 T HN 0.335 nan 8.240 nan 0.000 0.427 71 N N 0.679 119.413 118.700 0.057 0.000 2.149 71 N HA -0.088 4.640 4.740 -0.019 0.000 0.188 71 N C 1.677 177.225 175.510 0.064 0.000 1.019 71 N CA 0.641 53.724 53.050 0.055 0.000 0.857 71 N CB -0.199 38.317 38.487 0.047 0.000 0.997 71 N HN 0.091 nan 8.380 nan 0.000 0.426 72 L N 1.422 122.688 121.223 0.072 0.000 2.093 72 L HA -0.069 4.260 4.340 -0.019 0.000 0.208 72 L C 1.223 178.149 176.870 0.094 0.000 1.085 72 L CA 1.686 56.577 54.840 0.085 0.000 0.755 72 L CB -0.653 41.457 42.059 0.084 0.000 0.904 72 L HN 0.143 nan 8.230 nan 0.000 0.435 73 N N -0.463 118.287 118.700 0.084 0.000 2.216 73 N HA -0.083 4.645 4.740 -0.019 0.000 0.183 73 N C 1.590 177.154 175.510 0.090 0.000 1.017 73 N CA 1.413 54.514 53.050 0.085 0.000 0.861 73 N CB -0.132 38.398 38.487 0.071 0.000 0.986 73 N HN 0.563 nan 8.380 nan 0.000 0.428 74 I N -1.562 119.058 120.570 0.083 0.000 3.812 74 I HA 0.220 4.378 4.170 -0.019 0.000 0.320 74 I C -0.372 175.804 176.117 0.100 0.000 1.276 74 I CA 0.012 61.362 61.300 0.084 0.000 1.164 74 I CB -0.182 37.859 38.000 0.069 0.000 1.009 74 I HN -0.012 nan 8.210 nan 0.000 0.431 75 L N 1.404 122.693 121.223 0.110 0.000 3.737 75 L HA -0.195 4.134 4.340 -0.019 0.000 0.418 75 L C -0.211 176.719 176.870 0.100 0.000 1.216 75 L CA 0.424 55.339 54.840 0.125 0.000 0.915 75 L CB -1.506 40.654 42.059 0.168 0.000 1.834 75 L HN 0.482 nan 8.230 nan 0.000 0.943 76 E N 0.955 121.193 120.200 0.062 0.000 2.122 76 E HA 0.173 4.511 4.350 -0.019 0.000 0.288 76 E C 1.109 177.677 176.600 -0.053 0.000 1.260 76 E CA -0.178 56.231 56.400 0.014 0.000 1.344 76 E CB 0.278 29.991 29.700 0.022 0.000 1.337 76 E HN 0.581 nan 8.360 nan 0.000 0.484 77 L N -0.066 121.108 121.223 -0.080 0.000 2.478 77 L HA -0.028 4.301 4.340 -0.019 0.000 0.223 77 L C 2.270 178.884 176.870 -0.428 0.000 1.140 77 L CA 0.604 55.377 54.840 -0.111 0.000 0.842 77 L CB -0.122 41.979 42.059 0.070 0.000 0.953 77 L HN 0.297 nan 8.230 nan 0.000 0.452 78 E N 0.709 120.429 120.200 -0.801 0.000 2.033 78 E HA -0.165 4.173 4.350 -0.019 0.000 0.189 78 E C 1.759 178.099 176.600 -0.434 0.000 0.979 78 E CA 0.791 56.589 56.400 -1.003 0.000 0.802 78 E CB 0.204 29.239 29.700 -1.108 0.000 0.763 78 E HN 0.414 nan 8.360 nan 0.000 0.449 79 N N 1.042 119.648 118.700 -0.157 0.000 2.037 79 N HA -0.231 4.498 4.740 -0.019 0.000 0.196 79 N C 2.008 177.533 175.510 0.025 0.000 1.034 79 N CA 1.429 54.517 53.050 0.063 0.000 0.861 79 N CB -1.235 37.284 38.487 0.053 0.000 1.039 79 N HN 0.285 nan 8.380 nan 0.000 0.427 80 C N 0.499 119.789 119.300 -0.016 0.000 2.396 80 C HA -0.208 4.241 4.460 -0.019 0.000 0.277 80 C C 2.579 177.601 174.990 0.052 0.000 1.231 80 C CA 0.799 59.835 59.018 0.030 0.000 1.775 80 C CB -1.561 26.205 27.740 0.043 0.000 2.036 80 C HN 0.544 nan 8.230 nan 0.000 0.484 81 Y N -0.320 119.877 120.300 -0.171 0.000 2.242 81 Y HA -0.138 4.401 4.550 -0.018 0.000 0.291 81 Y C 1.964 177.819 175.900 -0.074 0.000 1.137 81 Y CA 2.107 60.106 58.100 -0.168 0.000 1.181 81 Y CB -0.596 37.569 38.460 -0.493 0.000 0.989 81 Y HN 0.485 nan 8.280 nan 0.000 0.527 82 Y N -0.688 119.668 120.300 0.093 0.000 2.395 82 Y HA -0.078 4.461 4.550 -0.019 0.000 0.293 82 Y C 2.691 178.550 175.900 -0.069 0.000 1.123 82 Y CA 0.992 59.088 58.100 -0.007 0.000 1.227 82 Y CB -0.888 37.601 38.460 0.047 0.000 1.012 82 Y HN 0.058 nan 8.280 nan 0.000 0.552 83 S N 0.287 116.042 115.700 0.091 0.000 2.356 83 S HA -0.167 4.291 4.470 -0.019 0.000 0.223 83 S C 2.074 176.658 174.600 -0.027 0.000 1.032 83 S CA 1.227 59.443 58.200 0.026 0.000 1.005 83 S CB -0.651 62.572 63.200 0.039 0.000 0.867 83 S HN 0.378 nan 8.310 nan 0.000 0.449 84 L N 1.138 122.354 121.223 -0.012 0.000 2.275 84 L HA -0.123 4.206 4.340 -0.019 0.000 0.215 84 L C 2.745 179.512 176.870 -0.172 0.000 1.119 84 L CA 0.957 55.791 54.840 -0.011 0.000 0.790 84 L CB -0.363 41.723 42.059 0.045 0.000 0.919 84 L HN 0.408 nan 8.230 nan 0.000 0.443 85 Q N -0.444 119.199 119.800 -0.263 0.000 2.046 85 Q HA -0.169 4.160 4.340 -0.019 0.000 0.200 85 Q C 2.300 177.979 176.000 -0.535 0.000 0.975 85 Q CA 1.912 57.316 55.803 -0.666 0.000 0.836 85 Q CB 0.148 28.699 28.738 -0.312 0.000 0.896 85 Q HN 0.401 nan 8.270 nan 0.000 0.428 86 S N 0.992 116.517 115.700 -0.291 0.000 2.356 86 S HA -0.165 4.293 4.470 -0.019 0.000 0.223 86 S C 1.789 176.215 174.600 -0.291 0.000 1.032 86 S CA 1.160 59.209 58.200 -0.251 0.000 1.005 86 S CB -0.433 62.670 63.200 -0.161 0.000 0.867 86 S HN 0.386 nan 8.310 nan 0.000 0.449 87 L N 2.206 123.271 121.223 -0.262 0.000 2.012 87 L HA -0.048 4.280 4.340 -0.019 0.000 0.210 87 L C 2.167 178.845 176.870 -0.319 0.000 1.073 87 L CA 1.783 56.458 54.840 -0.275 0.000 0.748 87 L CB -0.477 41.487 42.059 -0.159 0.000 0.891 87 L HN 0.067 nan 8.230 nan 0.000 0.431 88 R N -0.236 120.061 120.500 -0.338 0.000 2.189 88 R HA -0.091 4.238 4.340 -0.019 0.000 0.218 88 R C 2.180 178.257 176.300 -0.372 0.000 1.074 88 R CA 0.755 56.650 56.100 -0.341 0.000 0.991 88 R CB -0.410 29.667 30.300 -0.372 0.000 0.883 88 R HN 0.500 nan 8.270 nan 0.000 0.457 89 K N 1.035 121.192 120.400 -0.406 0.000 1.984 89 K HA -0.163 4.145 4.320 -0.019 0.000 0.209 89 K C 1.940 178.377 176.600 -0.272 0.000 1.046 89 K CA 1.303 57.395 56.287 -0.325 0.000 0.934 89 K CB 0.039 32.357 32.500 -0.304 0.000 0.717 89 K HN -0.229 nan 8.250 nan 0.000 0.438 90 K N 1.000 121.210 120.400 -0.316 0.000 2.103 90 K HA -0.091 4.218 4.320 -0.019 0.000 0.207 90 K C 1.906 178.302 176.600 -0.340 0.000 1.048 90 K CA 1.656 57.735 56.287 -0.346 0.000 0.930 90 K CB -0.127 32.072 32.500 -0.502 0.000 0.716 90 K HN 0.196 nan 8.250 nan 0.000 0.444 91 M N -0.766 118.598 119.600 -0.393 0.000 2.254 91 M HA -0.053 4.415 4.480 -0.019 0.000 0.265 91 M C 2.251 178.397 176.300 -0.256 0.000 1.066 91 M CA 1.300 56.348 55.300 -0.420 0.000 1.123 91 M CB -0.111 32.208 32.600 -0.469 0.000 1.388 91 M HN 0.055 nan 8.290 nan 0.000 0.425 92 R N 0.301 120.689 120.500 -0.187 0.000 2.115 92 R HA -0.042 4.287 4.340 -0.019 0.000 0.226 92 R C 1.433 177.699 176.300 -0.056 0.000 1.100 92 R CA 0.994 57.033 56.100 -0.101 0.000 0.980 92 R CB 0.026 30.257 30.300 -0.115 0.000 0.875 92 R HN 0.463 nan 8.270 nan 0.000 0.445 93 N N 0.124 118.780 118.700 -0.073 0.000 2.356 93 N HA -0.056 4.672 4.740 -0.019 0.000 0.178 93 N C -0.141 175.376 175.510 0.011 0.000 1.075 93 N CA -0.023 53.005 53.050 -0.038 0.000 0.889 93 N CB 0.207 38.655 38.487 -0.066 0.000 0.999 93 N HN 0.150 nan 8.380 nan 0.000 0.464 94 N N 1.239 119.966 118.700 0.045 0.000 2.420 94 N HA 0.114 4.842 4.740 -0.019 0.000 0.262 94 N C 0.377 175.984 175.510 0.161 0.000 1.144 94 N CA 0.018 53.153 53.050 0.141 0.000 0.952 94 N CB 1.468 40.130 38.487 0.292 0.000 1.081 94 N HN 0.100 nan 8.380 nan 0.000 0.480 95 A N 3.529 126.420 122.820 0.120 0.000 2.081 95 A HA 0.129 4.437 4.320 -0.019 0.000 0.214 95 A C 1.967 179.614 177.584 0.104 0.000 1.158 95 A CA 0.958 53.055 52.037 0.101 0.000 0.724 95 A CB -0.128 18.911 19.000 0.064 0.000 0.826 95 A HN 0.712 nan 8.150 nan 0.000 0.463 96 A N -0.979 121.907 122.820 0.110 0.000 1.898 96 A HA -0.095 4.214 4.320 -0.019 0.000 0.216 96 A C 2.002 179.639 177.584 0.088 0.000 1.181 96 A CA 1.539 53.626 52.037 0.082 0.000 0.620 96 A CB -0.898 18.146 19.000 0.073 0.000 0.819 96 A HN 0.650 nan 8.150 nan 0.000 0.442 97 Y N 0.461 120.779 120.300 0.030 0.000 2.062 97 Y HA -0.262 4.278 4.550 -0.017 0.000 0.276 97 Y C 1.904 177.812 175.900 0.012 0.000 1.189 97 Y CA 2.303 60.405 58.100 0.004 0.000 1.130 97 Y CB -0.304 38.206 38.460 0.083 0.000 0.959 97 Y HN 0.225 nan 8.280 nan 0.000 0.499 98 L N -0.181 121.127 121.223 0.142 0.000 2.552 98 L HA -0.115 4.213 4.340 -0.019 0.000 0.227 98 L C 1.942 178.817 176.870 0.009 0.000 1.146 98 L CA 0.935 55.811 54.840 0.061 0.000 0.858 98 L CB -0.256 41.883 42.059 0.135 0.000 0.969 98 L HN 0.205 nan 8.230 nan 0.000 0.451 99 K N -0.676 119.725 120.400 0.002 0.000 2.323 99 K HA 0.050 4.359 4.320 -0.019 0.000 0.197 99 K C 0.466 177.053 176.600 -0.023 0.000 1.043 99 K CA -0.103 56.185 56.287 0.002 0.000 0.997 99 K CB 0.247 32.756 32.500 0.014 0.000 0.807 99 K HN 0.295 nan 8.250 nan 0.000 0.497 100 Q N 1.831 121.591 119.800 -0.066 0.000 2.326 100 Q HA -0.051 4.278 4.340 -0.019 0.000 0.314 100 Q C 0.056 176.042 176.000 -0.024 0.000 1.091 100 Q CA 0.026 55.791 55.803 -0.065 0.000 0.974 100 Q CB 0.522 29.199 28.738 -0.103 0.000 1.220 100 Q HN 0.203 nan 8.270 nan 0.000 0.398 101 S N 1.594 117.297 115.700 0.006 0.000 2.566 101 S HA -0.076 4.382 4.470 -0.019 0.000 0.280 101 S C 0.638 175.291 174.600 0.089 0.000 1.343 101 S CA -0.566 57.666 58.200 0.053 0.000 1.036 101 S CB 0.347 63.568 63.200 0.036 0.000 0.866 101 S HN 0.627 nan 8.310 nan 0.000 0.526 102 F N 2.921 122.864 119.950 -0.011 0.000 2.027 102 F HA -0.226 4.289 4.527 -0.020 0.000 0.297 102 F C 2.216 178.009 175.800 -0.013 0.000 1.129 102 F CA 2.443 60.432 58.000 -0.018 0.000 1.195 102 F CB -0.868 38.124 39.000 -0.012 0.000 0.960 102 F HN 0.704 nan 8.300 nan 0.000 0.485 103 N N -0.431 118.194 118.700 -0.125 0.000 2.223 103 N HA -0.225 4.504 4.740 -0.019 0.000 0.185 103 N C 1.976 177.376 175.510 -0.183 0.000 1.016 103 N CA 1.557 54.474 53.050 -0.223 0.000 0.863 103 N CB -0.637 37.857 38.487 0.011 0.000 0.983 103 N HN 0.382 nan 8.380 nan 0.000 0.429 104 F N 2.405 122.228 119.950 -0.210 0.000 2.128 104 F HA -0.106 4.416 4.527 -0.008 0.000 0.295 104 F C 2.745 178.383 175.800 -0.270 0.000 1.100 104 F CA 1.278 59.157 58.000 -0.202 0.000 1.260 104 F CB -0.361 38.538 39.000 -0.168 0.000 1.009 104 F HN -0.033 nan 8.300 nan 0.000 0.476 105 Q N 0.374 119.993 119.800 -0.302 0.000 2.046 105 Q HA -0.268 4.061 4.340 -0.019 0.000 0.200 105 Q C 2.196 177.923 176.000 -0.456 0.000 0.975 105 Q CA 1.881 57.381 55.803 -0.506 0.000 0.836 105 Q CB -0.555 27.900 28.738 -0.472 0.000 0.896 105 Q HN 0.475 nan 8.270 nan 0.000 0.428 106 Q N 0.606 120.110 119.800 -0.493 0.000 2.135 106 Q HA -0.116 4.212 4.340 -0.019 0.000 0.204 106 Q C 2.045 177.862 176.000 -0.305 0.000 0.981 106 Q CA 2.313 57.837 55.803 -0.466 0.000 0.856 106 Q CB -0.383 27.838 28.738 -0.862 0.000 0.902 106 Q HN 0.529 nan 8.270 nan 0.000 0.425 107 S N -1.296 114.205 115.700 -0.331 0.000 2.436 107 S HA -0.032 4.427 4.470 -0.019 0.000 0.228 107 S C 1.912 176.399 174.600 -0.188 0.000 1.014 107 S CA 0.807 58.866 58.200 -0.234 0.000 0.950 107 S CB -0.347 62.706 63.200 -0.245 0.000 0.784 107 S HN 0.436 nan 8.310 nan 0.000 0.504 108 I N 2.704 123.104 120.570 -0.284 0.000 2.286 108 I HA -0.107 4.052 4.170 -0.019 0.000 0.245 108 I C 2.898 179.041 176.117 0.043 0.000 1.104 108 I CA 1.298 62.510 61.300 -0.148 0.000 1.397 108 I CB -0.443 37.429 38.000 -0.213 0.000 1.072 108 I HN 0.518 nan 8.210 nan 0.000 0.417 109 S N -0.671 115.049 115.700 0.032 0.000 2.453 109 S HA -0.085 4.373 4.470 -0.019 0.000 0.231 109 S C 1.806 176.403 174.600 -0.005 0.000 1.005 109 S CA 1.300 59.543 58.200 0.072 0.000 0.949 109 S CB -0.466 62.797 63.200 0.105 0.000 0.774 109 S HN 0.328 nan 8.310 nan 0.000 0.510 110 T N 0.443 114.987 114.554 -0.017 0.000 2.976 110 T HA 0.132 4.471 4.350 -0.019 0.000 0.257 110 T C 1.266 175.967 174.700 0.003 0.000 1.051 110 T CA 0.695 62.779 62.100 -0.028 0.000 1.141 110 T CB -0.484 68.361 68.868 -0.039 0.000 0.881 110 T HN 0.488 nan 8.240 nan 0.000 0.461 111 Y N 2.799 123.055 120.300 -0.073 0.000 2.081 111 Y HA -0.249 4.291 4.550 -0.016 0.000 0.280 111 Y C 2.425 178.307 175.900 -0.030 0.000 1.163 111 Y CA 1.808 59.881 58.100 -0.046 0.000 1.135 111 Y CB -0.541 37.889 38.460 -0.049 0.000 0.970 111 Y HN 0.111 nan 8.280 nan 0.000 0.498 112 V N -2.440 117.536 119.914 0.103 0.000 2.379 112 V HA -0.189 3.920 4.120 -0.019 0.000 0.245 112 V C 1.943 177.972 176.094 -0.107 0.000 1.044 112 V CA 1.943 64.265 62.300 0.037 0.000 1.036 112 V CB -0.911 30.950 31.823 0.062 0.000 0.664 112 V HN 0.222 nan 8.190 nan 0.000 0.453 113 D N 1.937 122.206 120.400 -0.218 0.000 2.160 113 D HA -0.227 4.402 4.640 -0.019 0.000 0.189 113 D C 2.437 178.664 176.300 -0.122 0.000 1.003 113 D CA 3.025 56.858 54.000 -0.278 0.000 0.846 113 D CB -0.767 39.926 40.800 -0.178 0.000 0.949 113 D HN 0.753 nan 8.370 nan 0.000 0.446 114 T N -1.632 112.848 114.554 -0.123 0.000 3.072 114 T HA -0.009 4.330 4.350 -0.019 0.000 0.266 114 T C 2.073 176.712 174.700 -0.101 0.000 1.127 114 T CA 0.381 62.415 62.100 -0.111 0.000 1.107 114 T CB -0.367 68.409 68.868 -0.154 0.000 0.910 114 T HN 0.138 nan 8.240 nan 0.000 0.513 115 L N -0.536 120.630 121.223 -0.096 0.000 2.240 115 L HA 0.100 4.429 4.340 -0.019 0.000 0.211 115 L C 2.918 179.861 176.870 0.121 0.000 1.106 115 L CA 0.944 55.781 54.840 -0.006 0.000 0.793 115 L CB -0.630 41.435 42.059 0.011 0.000 0.927 115 L HN 0.393 nan 8.230 nan 0.000 0.446 116 H N -0.481 118.542 119.070 -0.078 0.000 2.326 116 H HA -0.176 4.368 4.556 -0.019 0.000 0.301 116 H C 2.173 177.572 175.328 0.118 0.000 1.081 116 H CA 1.387 57.384 56.048 -0.085 0.000 1.334 116 H CB 0.289 29.845 29.762 -0.344 0.000 1.385 116 H HN 0.156 nan 8.280 nan 0.000 0.504 117 L N 1.435 122.760 121.223 0.170 0.000 2.141 117 L HA -0.113 4.216 4.340 -0.019 0.000 0.209 117 L C 2.250 179.168 176.870 0.079 0.000 1.094 117 L CA 1.528 56.430 54.840 0.104 0.000 0.763 117 L CB -0.416 41.666 42.059 0.038 0.000 0.908 117 L HN 0.190 nan 8.230 nan 0.000 0.437 118 E N -0.959 119.283 120.200 0.071 0.000 2.072 118 E HA -0.237 4.102 4.350 -0.019 0.000 0.191 118 E C 2.153 178.809 176.600 0.094 0.000 0.985 118 E CA 1.254 57.690 56.400 0.061 0.000 0.801 118 E CB -0.158 29.561 29.700 0.033 0.000 0.750 118 E HN 0.447 nan 8.360 nan 0.000 0.452 119 L N 0.201 121.502 121.223 0.131 0.000 2.027 119 L HA -0.125 4.204 4.340 -0.019 0.000 0.206 119 L C 2.182 179.113 176.870 0.103 0.000 1.074 119 L CA 1.351 56.279 54.840 0.147 0.000 0.745 119 L CB -0.427 41.766 42.059 0.223 0.000 0.898 119 L HN 0.010 nan 8.230 nan 0.000 0.433 120 V N -0.741 119.227 119.914 0.090 0.000 2.343 120 V HA -0.248 3.860 4.120 -0.019 0.000 0.247 120 V C 2.592 178.692 176.094 0.010 0.000 1.051 120 V CA 1.896 64.172 62.300 -0.040 0.000 1.036 120 V CB -0.595 31.196 31.823 -0.053 0.000 0.654 120 V HN 0.521 nan 8.190 nan 0.000 0.451 121 S N -0.414 115.308 115.700 0.037 0.000 2.399 121 S HA -0.182 4.277 4.470 -0.019 0.000 0.231 121 S C 2.049 176.726 174.600 0.128 0.000 1.022 121 S CA 1.850 60.083 58.200 0.054 0.000 0.983 121 S CB -0.321 62.899 63.200 0.034 0.000 0.803 121 S HN 0.705 nan 8.310 nan 0.000 0.480 122 T N 2.706 117.329 114.554 0.114 0.000 2.812 122 T HA 0.110 4.448 4.350 -0.019 0.000 0.264 122 T C 1.752 176.492 174.700 0.067 0.000 1.042 122 T CA 0.725 62.898 62.100 0.122 0.000 1.140 122 T CB -0.323 68.624 68.868 0.132 0.000 0.870 122 T HN 0.245 nan 8.240 nan 0.000 0.445 123 L N -0.251 121.032 121.223 0.099 0.000 2.017 123 L HA -0.117 4.212 4.340 -0.019 0.000 0.208 123 L C 2.404 179.365 176.870 0.151 0.000 1.073 123 L CA 1.709 56.647 54.840 0.164 0.000 0.745 123 L CB -0.562 41.516 42.059 0.031 0.000 0.894 123 L HN 0.285 nan 8.230 nan 0.000 0.432 124 Y N 0.845 121.121 120.300 -0.040 0.000 2.242 124 Y HA -0.236 4.303 4.550 -0.019 0.000 0.291 124 Y C 2.506 178.340 175.900 -0.109 0.000 1.137 124 Y CA 1.563 59.612 58.100 -0.084 0.000 1.181 124 Y CB 0.001 38.416 38.460 -0.075 0.000 0.989 124 Y HN 0.004 nan 8.280 nan 0.000 0.527 125 K N -0.013 120.441 120.400 0.090 0.000 2.062 125 K HA -0.064 4.244 4.320 -0.019 0.000 0.205 125 K C 1.910 178.353 176.600 -0.261 0.000 1.051 125 K CA 1.674 57.989 56.287 0.047 0.000 0.941 125 K CB -0.162 32.501 32.500 0.273 0.000 0.719 125 K HN 0.336 nan 8.250 nan 0.000 0.440 126 I N 0.745 120.919 120.570 -0.660 0.000 2.361 126 I HA -0.253 3.905 4.170 -0.019 0.000 0.251 126 I C 2.133 177.731 176.117 -0.866 0.000 1.133 126 I CA 0.683 61.157 61.300 -1.377 0.000 1.413 126 I CB -0.086 37.084 38.000 -1.384 0.000 1.073 126 I HN 0.117 nan 8.210 nan 0.000 0.424 127 L N 0.475 121.439 121.223 -0.433 0.000 2.121 127 L HA -0.062 4.267 4.340 -0.019 0.000 0.200 127 L C 2.534 179.322 176.870 -0.137 0.000 1.077 127 L CA 2.204 56.964 54.840 -0.133 0.000 0.766 127 L CB -0.853 41.209 42.059 0.005 0.000 0.931 127 L HN 0.328 nan 8.230 nan 0.000 0.452 128 T N -3.170 111.092 114.554 -0.487 0.000 3.194 128 T HA -0.000 4.338 4.350 -0.019 0.000 0.251 128 T C 1.061 175.690 174.700 -0.117 0.000 1.132 128 T CA 0.716 62.502 62.100 -0.524 0.000 1.028 128 T CB -0.628 67.604 68.868 -1.061 0.000 0.976 128 T HN 0.526 nan 8.240 nan 0.000 0.535 129 N N -0.986 117.679 118.700 -0.059 0.000 2.330 129 N HA 0.201 4.929 4.740 -0.019 0.000 0.249 129 N C 0.690 176.275 175.510 0.125 0.000 1.413 129 N CA 0.480 53.572 53.050 0.070 0.000 0.817 129 N CB 0.622 39.173 38.487 0.108 0.000 1.362 129 N HN 0.430 nan 8.380 nan 0.000 0.499 130 G N -0.126 108.657 108.800 -0.028 0.000 2.652 130 G HA2 0.118 4.067 3.960 -0.019 0.000 0.187 130 G HA3 0.118 4.067 3.960 -0.019 0.000 0.187 130 G C 0.505 175.252 174.900 -0.254 0.000 1.219 130 G CA 0.121 45.160 45.100 -0.102 0.000 0.667 130 G HN 0.079 nan 8.290 nan 0.000 0.781 131 F N 0.406 120.210 119.950 -0.244 0.000 2.163 131 F HA 0.310 4.826 4.527 -0.019 0.000 0.297 131 F C 0.745 176.249 175.800 -0.493 0.000 1.094 131 F CA 0.095 57.815 58.000 -0.466 0.000 1.290 131 F CB -0.190 38.617 39.000 -0.322 0.000 1.017 131 F HN 0.044 nan 8.300 nan 0.000 0.483 132 W N 0.713 122.122 121.300 0.182 0.000 2.587 132 W HA 0.505 5.154 4.660 -0.019 0.000 0.324 132 W C -0.487 176.134 176.519 0.170 0.000 1.040 132 W CA -0.849 56.651 57.345 0.258 0.000 1.222 132 W CB 1.115 30.860 29.460 0.475 0.000 1.381 132 W HN -0.473 nan 8.180 nan 0.000 0.483 133 K N 4.862 125.516 120.400 0.424 0.000 2.579 133 K HA 0.485 4.794 4.320 -0.019 0.000 0.250 133 K C -0.968 175.799 176.600 0.278 0.000 0.952 133 K CA -0.631 55.824 56.287 0.280 0.000 0.857 133 K CB 1.614 34.214 32.500 0.166 0.000 1.123 133 K HN 0.412 nan 8.250 nan 0.000 0.433 134 I N 3.366 124.075 120.570 0.233 0.000 2.464 134 I HA 0.074 4.233 4.170 -0.019 0.000 0.277 134 I C 0.934 177.096 176.117 0.075 0.000 1.040 134 I CA -0.536 60.848 61.300 0.140 0.000 1.153 134 I CB 1.310 39.348 38.000 0.063 0.000 1.274 134 I HN 0.646 nan 8.210 nan 0.000 0.469 135 T N 1.007 115.597 114.554 0.059 0.000 2.801 135 T HA 0.118 4.457 4.350 -0.019 0.000 0.324 135 T C 1.034 175.721 174.700 -0.023 0.000 1.088 135 T CA -0.180 61.937 62.100 0.028 0.000 0.975 135 T CB 0.629 69.518 68.868 0.034 0.000 1.316 135 T HN 0.710 nan 8.240 nan 0.000 0.533 136 E N 0.143 120.323 120.200 -0.033 0.000 2.479 136 E HA 0.059 4.397 4.350 -0.019 0.000 0.193 136 E C 0.377 176.902 176.600 -0.124 0.000 1.049 136 E CA 0.080 56.432 56.400 -0.081 0.000 0.870 136 E CB -0.346 29.321 29.700 -0.055 0.000 0.944 136 E HN 0.749 nan 8.360 nan 0.000 0.492 137 N N 0.168 118.825 118.700 -0.072 0.000 2.361 137 N HA 0.022 4.750 4.740 -0.019 0.000 0.253 137 N C -1.043 174.545 175.510 0.131 0.000 1.413 137 N CA -0.117 52.916 53.050 -0.029 0.000 0.821 137 N CB 0.740 39.257 38.487 0.050 0.000 1.380 137 N HN 0.102 nan 8.380 nan 0.000 0.493 138 S N -0.090 115.657 115.700 0.079 0.000 2.541 138 S HA 0.763 5.221 4.470 -0.019 0.000 0.271 138 S C -1.348 173.321 174.600 0.116 0.000 1.133 138 S CA -0.805 57.480 58.200 0.141 0.000 0.876 138 S CB 1.334 64.594 63.200 0.101 0.000 1.105 138 S HN 0.175 nan 8.310 nan 0.000 0.470 139 I N 2.168 122.822 120.570 0.140 0.000 2.468 139 I HA 0.451 4.610 4.170 -0.019 0.000 0.285 139 I C -0.570 175.700 176.117 0.255 0.000 1.039 139 I CA -0.301 61.110 61.300 0.184 0.000 1.074 139 I CB 1.977 40.041 38.000 0.107 0.000 1.228 139 I HN 0.752 nan 8.210 nan 0.000 0.436 140 Q N 6.240 126.258 119.800 0.364 0.000 2.365 140 Q HA 0.603 4.932 4.340 -0.019 0.000 0.269 140 Q C -2.007 174.197 176.000 0.340 0.000 1.061 140 Q CA -0.651 55.351 55.803 0.331 0.000 0.816 140 Q CB 2.855 31.704 28.738 0.185 0.000 1.325 140 Q HN 0.575 nan 8.270 nan 0.000 0.446 141 F N 1.462 121.416 119.950 0.007 0.000 2.565 141 F HA 0.655 5.171 4.527 -0.019 0.000 0.313 141 F C -1.484 174.134 175.800 -0.303 0.000 1.091 141 F CA -0.248 57.481 58.000 -0.452 0.000 0.915 141 F CB 2.467 40.902 39.000 -0.942 0.000 1.208 141 F HN 0.454 nan 8.300 nan 0.000 0.453 142 T N 6.235 119.917 114.554 -1.452 0.000 2.991 142 T HA 0.301 4.640 4.350 -0.019 0.000 0.303 142 T C -2.467 171.533 174.700 -1.166 0.000 1.015 142 T CA -1.091 60.451 62.100 -0.930 0.000 1.007 142 T CB 2.027 70.661 68.868 -0.390 0.000 1.034 142 T HN 0.428 nan 8.240 nan 0.000 0.446 143 P HA 0.141 nan 4.420 nan 0.000 0.245 143 P C 0.017 177.252 177.300 -0.109 0.000 1.212 143 P CA 0.266 63.140 63.100 -0.377 0.000 0.774 143 P CB 0.313 31.987 31.700 -0.044 0.000 0.999 144 T N -0.626 113.923 114.554 -0.008 0.000 2.982 144 T HA 0.430 4.769 4.350 -0.019 0.000 0.321 144 T C -1.540 173.202 174.700 0.070 0.000 1.229 144 T CA -0.441 61.720 62.100 0.101 0.000 1.044 144 T CB 2.420 71.364 68.868 0.127 0.000 1.184 144 T HN -0.285 nan 8.240 nan 0.000 0.477 145 V N 2.503 122.430 119.914 0.022 0.000 3.049 145 V HA 0.600 4.709 4.120 -0.019 0.000 0.309 145 V C -1.547 174.575 176.094 0.047 0.000 1.148 145 V CA -0.685 61.584 62.300 -0.051 0.000 0.990 145 V CB 2.336 33.961 31.823 -0.331 0.000 1.039 145 V HN 0.908 nan 8.190 nan 0.000 0.430 146 E N 5.670 125.931 120.200 0.101 0.000 2.183 146 E HA 0.202 4.541 4.350 -0.019 0.000 0.250 146 E C -1.307 175.377 176.600 0.140 0.000 0.901 146 E CA -0.280 56.200 56.400 0.133 0.000 0.741 146 E CB 1.485 31.246 29.700 0.102 0.000 1.182 146 E HN 0.660 nan 8.360 nan 0.000 0.425 147 W N 2.258 123.525 121.300 -0.056 0.000 2.438 147 W HA 0.416 5.064 4.660 -0.019 0.000 0.324 147 W C 0.475 176.979 176.519 -0.024 0.000 1.119 147 W CA 0.632 57.936 57.345 -0.068 0.000 1.221 147 W CB 1.638 31.040 29.460 -0.097 0.000 1.253 147 W HN 0.739 nan 8.180 nan 0.000 0.555 148 G N 3.404 111.954 108.800 -0.418 0.000 2.829 148 G HA2 -0.323 3.625 3.960 -0.019 0.000 0.628 148 G HA3 -0.323 3.625 3.960 -0.019 0.000 0.628 148 G C 0.566 175.388 174.900 -0.130 0.000 1.412 148 G CA 0.067 45.026 45.100 -0.234 0.000 0.864 148 G HN 0.676 nan 8.290 nan 0.000 0.544 149 K N -0.231 120.117 120.400 -0.086 0.000 2.113 149 K HA -0.108 4.201 4.320 -0.019 0.000 0.208 149 K C 1.740 178.327 176.600 -0.021 0.000 1.047 149 K CA 2.119 58.373 56.287 -0.054 0.000 0.928 149 K CB -0.108 32.372 32.500 -0.033 0.000 0.716 149 K HN 0.519 nan 8.250 nan 0.000 0.446 150 D N 0.157 120.560 120.400 0.006 0.000 2.349 150 D HA 0.029 4.658 4.640 -0.019 0.000 0.224 150 D C -0.653 175.670 176.300 0.039 0.000 1.029 150 D CA 0.283 54.299 54.000 0.027 0.000 0.879 150 D CB 0.164 40.991 40.800 0.045 0.000 0.906 150 D HN -0.000 nan 8.370 nan 0.000 0.528 151 K N 0.167 120.586 120.400 0.033 0.000 3.619 151 K HA -0.151 4.158 4.320 -0.019 0.000 0.275 151 K C -0.575 176.085 176.600 0.102 0.000 0.993 151 K CA -0.025 56.292 56.287 0.050 0.000 0.787 151 K CB -1.494 31.022 32.500 0.027 0.000 1.431 151 K HN 0.181 nan 8.250 nan 0.000 0.451 152 V N -0.781 119.218 119.914 0.142 0.000 2.546 152 V HA 0.298 4.407 4.120 -0.019 0.000 0.284 152 V C 0.357 176.573 176.094 0.204 0.000 1.050 152 V CA -0.706 61.696 62.300 0.170 0.000 0.981 152 V CB 1.408 33.330 31.823 0.166 0.000 0.990 152 V HN 0.373 nan 8.190 nan 0.000 0.474 153 H N 5.040 124.176 119.070 0.110 0.000 2.848 153 H HA 0.600 5.144 4.556 -0.019 0.000 0.317 153 H C -0.497 174.919 175.328 0.148 0.000 1.046 153 H CA -0.125 55.990 56.048 0.113 0.000 1.470 153 H CB 0.402 30.220 29.762 0.093 0.000 1.483 153 H HN 0.776 nan 8.280 nan 0.000 0.548 154 I N 4.637 125.042 120.570 -0.275 0.000 2.533 154 I HA 0.257 4.416 4.170 -0.019 0.000 0.290 154 I C -0.597 175.468 176.117 -0.087 0.000 1.056 154 I CA -0.804 60.446 61.300 -0.083 0.000 1.057 154 I CB 2.197 40.255 38.000 0.096 0.000 1.240 154 I HN 0.530 nan 8.210 nan 0.000 0.423 155 E N 4.285 124.468 120.200 -0.027 0.000 2.151 155 E HA 0.141 4.479 4.350 -0.019 0.000 0.275 155 E C -0.202 176.328 176.600 -0.117 0.000 0.936 155 E CA -0.689 55.691 56.400 -0.034 0.000 0.777 155 E CB 2.152 31.860 29.700 0.013 0.000 1.108 155 E HN 0.622 nan 8.360 nan 0.000 0.401 156 Y N 4.162 124.104 120.300 -0.596 0.000 2.151 156 Y HA -0.308 4.231 4.550 -0.019 0.000 0.284 156 Y C 1.486 177.183 175.900 -0.339 0.000 1.166 156 Y CA 2.151 59.665 58.100 -0.977 0.000 1.163 156 Y CB 0.236 38.170 38.460 -0.876 0.000 0.974 156 Y HN 0.568 nan 8.280 nan 0.000 0.511 157 D N -1.172 119.162 120.400 -0.110 0.000 2.103 157 D HA -0.135 4.494 4.640 -0.019 0.000 0.199 157 D C 2.092 178.327 176.300 -0.108 0.000 0.978 157 D CA 1.912 55.856 54.000 -0.093 0.000 0.829 157 D CB -0.395 40.421 40.800 0.027 0.000 0.981 157 D HN 0.350 nan 8.370 nan 0.000 0.464 158 T N 1.078 115.614 114.554 -0.030 0.000 2.635 158 T HA -0.193 4.145 4.350 -0.019 0.000 0.267 158 T C 1.756 176.433 174.700 -0.039 0.000 1.040 158 T CA 0.951 63.072 62.100 0.036 0.000 1.156 158 T CB -0.616 68.326 68.868 0.123 0.000 0.863 158 T HN 0.115 nan 8.240 nan 0.000 0.430 159 F N 1.508 121.285 119.950 -0.288 0.000 2.065 159 F HA -0.169 4.347 4.527 -0.019 0.000 0.298 159 F C 2.197 177.442 175.800 -0.924 0.000 1.112 159 F CA 1.469 59.082 58.000 -0.644 0.000 1.212 159 F CB -0.238 38.559 39.000 -0.338 0.000 0.975 159 F HN 0.021 nan 8.300 nan 0.000 0.476 160 M N -0.063 119.275 119.600 -0.437 0.000 2.394 160 M HA -0.129 4.340 4.480 -0.019 0.000 0.264 160 M C 1.589 177.675 176.300 -0.356 0.000 1.073 160 M CA 0.995 56.031 55.300 -0.440 0.000 1.111 160 M CB -1.250 31.038 32.600 -0.521 0.000 1.401 160 M HN 0.154 nan 8.290 nan 0.000 0.448 161 D N 0.739 120.964 120.400 -0.291 0.000 2.078 161 D HA -0.158 4.471 4.640 -0.019 0.000 0.193 161 D C 1.803 178.026 176.300 -0.127 0.000 0.990 161 D CA 1.433 55.345 54.000 -0.148 0.000 0.827 161 D CB -0.424 40.344 40.800 -0.053 0.000 0.975 161 D HN 0.481 nan 8.370 nan 0.000 0.451 162 F N 0.308 120.174 119.950 -0.140 0.000 2.259 162 F HA -0.017 4.499 4.527 -0.019 0.000 0.298 162 F C 2.017 177.673 175.800 -0.241 0.000 1.088 162 F CA 0.378 58.269 58.000 -0.183 0.000 1.358 162 F CB -1.052 37.843 39.000 -0.175 0.000 1.040 162 F HN -0.197 nan 8.300 nan 0.000 0.505 163 V N 1.355 120.953 119.914 -0.527 0.000 2.358 163 V HA -0.231 3.878 4.120 -0.019 0.000 0.246 163 V C 2.967 179.093 176.094 0.053 0.000 1.047 163 V CA 1.768 63.922 62.300 -0.243 0.000 1.035 163 V CB -1.457 30.046 31.823 -0.534 0.000 0.658 163 V HN 0.562 nan 8.190 nan 0.000 0.452 164 A N -0.690 122.131 122.820 0.002 0.000 1.858 164 A HA -0.318 3.990 4.320 -0.019 0.000 0.216 164 A C 2.255 179.870 177.584 0.052 0.000 1.190 164 A CA 2.197 54.308 52.037 0.123 0.000 0.617 164 A CB -0.672 18.336 19.000 0.014 0.000 0.827 164 A HN 0.580 nan 8.150 nan 0.000 0.443 165 Q N -0.702 119.076 119.800 -0.037 0.000 2.062 165 Q HA -0.308 4.020 4.340 -0.019 0.000 0.209 165 Q C 2.248 178.111 176.000 -0.229 0.000 0.996 165 Q CA 2.340 58.094 55.803 -0.081 0.000 0.859 165 Q CB -0.195 28.517 28.738 -0.043 0.000 0.920 165 Q HN 0.806 nan 8.270 nan 0.000 0.415 166 Q N -1.629 117.900 119.800 -0.452 0.000 2.187 166 Q HA -0.121 4.207 4.340 -0.019 0.000 0.199 166 Q C 1.185 176.492 176.000 -1.155 0.000 0.957 166 Q CA 1.261 56.439 55.803 -1.042 0.000 0.857 166 Q CB 0.271 27.941 28.738 -1.780 0.000 0.929 166 Q HN 0.507 nan 8.270 nan 0.000 0.453 167 Y N -2.523 117.390 120.300 -0.645 0.000 2.535 167 Y HA 0.169 4.708 4.550 -0.019 0.000 0.264 167 Y C 0.237 175.519 175.900 -1.031 0.000 1.087 167 Y CA -0.182 57.344 58.100 -0.956 0.000 1.285 167 Y CB 0.935 38.620 38.460 -1.292 0.000 1.200 167 Y HN -0.059 nan 8.280 nan 0.000 0.514 168 F N 0.580 120.501 119.950 -0.049 0.000 2.623 168 F HA 0.399 4.914 4.527 -0.019 0.000 0.361 168 F C -2.115 173.651 175.800 -0.058 0.000 1.469 168 F CA -2.085 55.889 58.000 -0.043 0.000 1.126 168 F CB 0.589 39.570 39.000 -0.031 0.000 1.221 168 F HN -0.153 nan 8.300 nan 0.000 0.536 169 P HA -0.102 nan 4.420 nan 0.000 0.225 169 P C 0.967 178.285 177.300 0.030 0.000 1.156 169 P CA 1.196 64.302 63.100 0.011 0.000 0.787 169 P CB 0.334 32.016 31.700 -0.030 0.000 0.802 170 K N -1.067 119.357 120.400 0.041 0.000 2.418 170 K HA 0.165 4.474 4.320 -0.019 0.000 0.195 170 K C 1.439 178.062 176.600 0.038 0.000 1.035 170 K CA 0.828 57.137 56.287 0.035 0.000 1.003 170 K CB -0.177 32.344 32.500 0.035 0.000 0.793 170 K HN 0.198 nan 8.250 nan 0.000 0.494 171 G N 1.144 109.980 108.800 0.059 0.000 2.259 171 G HA2 -0.265 3.684 3.960 -0.019 0.000 0.217 171 G HA3 -0.265 3.684 3.960 -0.019 0.000 0.217 171 G C 0.313 175.239 174.900 0.044 0.000 1.001 171 G CA 0.281 45.402 45.100 0.034 0.000 0.627 171 G HN 0.425 nan 8.290 nan 0.000 0.501 172 S N -0.375 115.381 115.700 0.093 0.000 2.806 172 S HA 0.826 5.285 4.470 -0.019 0.000 0.315 172 S C -0.352 174.421 174.600 0.288 0.000 1.127 172 S CA -0.538 57.739 58.200 0.128 0.000 0.918 172 S CB 2.094 65.337 63.200 0.073 0.000 1.240 172 S HN 1.326 nan 8.310 nan 0.000 0.552 173 L N 2.053 123.465 121.223 0.314 0.000 2.361 173 L HA 0.419 4.748 4.340 -0.019 0.000 0.278 173 L C -0.445 176.479 176.870 0.090 0.000 1.113 173 L CA 0.179 55.186 54.840 0.278 0.000 0.849 173 L CB 0.058 42.281 42.059 0.273 0.000 1.155 173 L HN 0.758 nan 8.230 nan 0.000 0.452 174 D N 3.491 123.891 120.400 -0.000 0.000 2.435 174 D HA 0.052 4.680 4.640 -0.019 0.000 0.230 174 D C 0.710 177.006 176.300 -0.008 0.000 1.215 174 D CA 0.351 54.344 54.000 -0.011 0.000 0.947 174 D CB 0.110 40.880 40.800 -0.050 0.000 1.048 174 D HN 0.677 nan 8.370 nan 0.000 0.512 175 N N 1.475 120.188 118.700 0.022 0.000 2.550 175 N HA -0.057 4.672 4.740 -0.019 0.000 0.186 175 N C 0.801 176.334 175.510 0.038 0.000 1.110 175 N CA 0.498 53.567 53.050 0.032 0.000 0.912 175 N CB 0.365 38.876 38.487 0.040 0.000 0.968 175 N HN 0.404 nan 8.380 nan 0.000 0.448 176 Q N -0.441 119.381 119.800 0.036 0.000 2.219 176 Q HA 0.279 4.608 4.340 -0.019 0.000 0.209 176 Q C -0.194 175.844 176.000 0.063 0.000 0.854 176 Q CA -0.148 55.686 55.803 0.052 0.000 0.960 176 Q CB 0.747 29.516 28.738 0.050 0.000 1.116 176 Q HN 0.189 nan 8.270 nan 0.000 0.500 177 A N 1.692 124.531 122.820 0.031 0.000 2.371 177 A HA 0.214 4.523 4.320 -0.019 0.000 0.257 177 A C 1.070 178.679 177.584 0.042 0.000 1.089 177 A CA -0.658 51.379 52.037 -0.000 0.000 0.794 177 A CB -0.046 18.878 19.000 -0.127 0.000 1.029 177 A HN 0.537 nan 8.150 nan 0.000 0.488 178 W N 1.887 123.254 121.300 0.111 0.000 2.321 178 W HA -0.276 4.372 4.660 -0.019 0.000 0.306 178 W C 1.165 177.781 176.519 0.161 0.000 1.217 178 W CA 1.384 58.788 57.345 0.099 0.000 1.257 178 W CB -0.983 28.508 29.460 0.051 0.000 1.145 178 W HN 0.655 nan 8.180 nan 0.000 0.509 179 F N 1.860 121.426 119.950 -0.641 0.000 2.063 179 F HA -0.259 4.257 4.527 -0.018 0.000 0.298 179 F C 2.520 178.344 175.800 0.040 0.000 1.109 179 F CA 2.994 60.727 58.000 -0.444 0.000 1.212 179 F CB -0.614 37.963 39.000 -0.704 0.000 0.973 179 F HN -0.251 nan 8.300 nan 0.000 0.480 180 I N -1.241 119.463 120.570 0.223 0.000 2.193 180 I HA -0.252 3.907 4.170 -0.019 0.000 0.240 180 I C 2.147 178.340 176.117 0.125 0.000 1.084 180 I CA 0.640 62.049 61.300 0.180 0.000 1.365 180 I CB -0.452 37.618 38.000 0.117 0.000 1.064 180 I HN 0.104 nan 8.210 nan 0.000 0.410 181 L N 0.626 121.925 121.223 0.127 0.000 2.093 181 L HA -0.196 4.133 4.340 -0.019 0.000 0.208 181 L C 1.788 178.722 176.870 0.107 0.000 1.085 181 L CA 1.862 56.770 54.840 0.113 0.000 0.755 181 L CB -0.801 41.331 42.059 0.121 0.000 0.904 181 L HN 0.183 nan 8.230 nan 0.000 0.435 182 D N -1.107 119.382 120.400 0.148 0.000 2.310 182 D HA -0.073 4.555 4.640 -0.019 0.000 0.212 182 D C 1.047 177.340 176.300 -0.012 0.000 0.965 182 D CA 0.502 54.559 54.000 0.095 0.000 0.879 182 D CB -0.096 40.802 40.800 0.165 0.000 0.921 182 D HN 0.269 nan 8.370 nan 0.000 0.510 183 M N 0.022 119.591 119.600 -0.051 0.000 2.245 183 M HA 0.051 4.519 4.480 -0.019 0.000 0.344 183 M C 0.791 177.065 176.300 -0.044 0.000 1.170 183 M CA 0.650 55.876 55.300 -0.123 0.000 1.135 183 M CB 0.832 33.365 32.600 -0.112 0.000 1.574 183 M HN -0.120 nan 8.290 nan 0.000 0.452 184 T N -2.478 112.047 114.554 -0.048 0.000 3.393 184 T HA 0.321 4.659 4.350 -0.019 0.000 0.298 184 T C -0.320 174.380 174.700 -0.001 0.000 1.004 184 T CA -0.606 61.492 62.100 -0.004 0.000 0.956 184 T CB -0.101 68.775 68.868 0.014 0.000 1.182 184 T HN 0.547 nan 8.240 nan 0.000 0.497 185 S N 0.680 116.371 115.700 -0.015 0.000 2.605 185 S HA 0.735 5.194 4.470 -0.019 0.000 0.308 185 S C 1.316 175.916 174.600 0.001 0.000 1.113 185 S CA -0.536 57.661 58.200 -0.005 0.000 1.049 185 S CB 1.685 64.873 63.200 -0.021 0.000 1.001 185 S HN 0.370 nan 8.310 nan 0.000 0.480 186 A N 2.379 125.206 122.820 0.012 0.000 1.883 186 A HA -0.154 4.154 4.320 -0.019 0.000 0.217 186 A C 1.646 179.236 177.584 0.010 0.000 1.186 186 A CA 1.723 53.768 52.037 0.014 0.000 0.624 186 A CB -0.545 18.467 19.000 0.019 0.000 0.822 186 A HN 0.737 nan 8.150 nan 0.000 0.444 187 D N -0.363 120.041 120.400 0.006 0.000 2.117 187 D HA -0.052 4.577 4.640 -0.019 0.000 0.198 187 D C 2.182 178.481 176.300 -0.001 0.000 0.982 187 D CA 1.505 55.506 54.000 0.003 0.000 0.828 187 D CB -0.375 40.426 40.800 0.002 0.000 0.967 187 D HN 0.350 nan 8.370 nan 0.000 0.464 188 S N 0.222 115.919 115.700 -0.005 0.000 2.447 188 S HA -0.127 4.332 4.470 -0.019 0.000 0.233 188 S C 1.793 176.399 174.600 0.009 0.000 1.006 188 S CA 0.619 58.816 58.200 -0.006 0.000 0.957 188 S CB 0.134 63.322 63.200 -0.020 0.000 0.773 188 S HN 0.303 nan 8.310 nan 0.000 0.507 189 Q N 0.937 120.744 119.800 0.011 0.000 2.089 189 Q HA -0.032 4.296 4.340 -0.019 0.000 0.195 189 Q C 2.177 178.196 176.000 0.031 0.000 0.963 189 Q CA 0.933 56.753 55.803 0.030 0.000 0.834 189 Q CB -0.135 28.618 28.738 0.025 0.000 0.906 189 Q HN 0.593 nan 8.270 nan 0.000 0.452 190 E N 0.331 120.542 120.200 0.019 0.000 2.086 190 E HA -0.316 4.023 4.350 -0.019 0.000 0.200 190 E C 1.968 178.570 176.600 0.004 0.000 1.012 190 E CA 1.812 58.221 56.400 0.014 0.000 0.812 190 E CB -0.000 29.705 29.700 0.009 0.000 0.743 190 E HN 0.419 nan 8.360 nan 0.000 0.453 191 Q N -0.243 119.553 119.800 -0.007 0.000 2.124 191 Q HA -0.138 4.191 4.340 -0.019 0.000 0.202 191 Q C 2.293 178.272 176.000 -0.036 0.000 0.977 191 Q CA 1.533 57.317 55.803 -0.033 0.000 0.850 191 Q CB 0.063 28.779 28.738 -0.038 0.000 0.901 191 Q HN 0.206 nan 8.270 nan 0.000 0.429 192 V N 0.514 120.435 119.914 0.011 0.000 2.427 192 V HA -0.271 3.838 4.120 -0.019 0.000 0.248 192 V C 2.177 178.284 176.094 0.022 0.000 1.051 192 V CA 1.687 64.012 62.300 0.042 0.000 1.048 192 V CB -0.328 31.586 31.823 0.152 0.000 0.666 192 V HN 0.287 nan 8.190 nan 0.000 0.456 193 R N -0.333 120.186 120.500 0.032 0.000 2.082 193 R HA -0.124 4.204 4.340 -0.019 0.000 0.228 193 R C 2.484 178.800 176.300 0.028 0.000 1.140 193 R CA 1.528 57.650 56.100 0.036 0.000 0.920 193 R CB -0.855 29.468 30.300 0.040 0.000 0.828 193 R HN 0.496 nan 8.270 nan 0.000 0.430 194 A N 1.713 124.539 122.820 0.010 0.000 1.906 194 A HA -0.350 3.959 4.320 -0.019 0.000 0.222 194 A C 2.030 179.611 177.584 -0.006 0.000 1.282 194 A CA 2.388 54.425 52.037 0.001 0.000 0.675 194 A CB -0.678 18.305 19.000 -0.028 0.000 0.838 194 A HN 0.332 nan 8.150 nan 0.000 0.469 195 K N -0.838 119.509 120.400 -0.089 0.000 2.026 195 K HA -0.029 4.280 4.320 -0.019 0.000 0.208 195 K C 2.007 178.655 176.600 0.080 0.000 1.048 195 K CA 1.509 57.705 56.287 -0.151 0.000 0.929 195 K CB -0.393 31.881 32.500 -0.376 0.000 0.713 195 K HN 0.515 nan 8.250 nan 0.000 0.439 196 L N 1.251 122.504 121.223 0.050 0.000 2.083 196 L HA -0.218 4.111 4.340 -0.019 0.000 0.209 196 L C 2.189 179.247 176.870 0.315 0.000 1.083 196 L CA 0.903 55.843 54.840 0.167 0.000 0.752 196 L CB -0.502 41.541 42.059 -0.028 0.000 0.899 196 L HN 0.272 nan 8.230 nan 0.000 0.433 197 N N -0.334 118.479 118.700 0.189 0.000 2.120 197 N HA -0.170 4.559 4.740 -0.019 0.000 0.188 197 N C 1.995 177.578 175.510 0.121 0.000 1.024 197 N CA 2.141 55.285 53.050 0.157 0.000 0.852 197 N CB -0.270 38.277 38.487 0.099 0.000 1.003 197 N HN 0.444 nan 8.380 nan 0.000 0.424 198 T N -1.004 113.640 114.554 0.150 0.000 2.904 198 T HA 0.060 4.399 4.350 -0.019 0.000 0.267 198 T C 2.141 176.970 174.700 0.214 0.000 1.059 198 T CA 0.442 62.650 62.100 0.180 0.000 1.137 198 T CB -0.359 68.663 68.868 0.256 0.000 0.879 198 T HN 0.107 nan 8.240 nan 0.000 0.467 199 I N 0.337 121.024 120.570 0.196 0.000 2.286 199 I HA -0.108 4.051 4.170 -0.019 0.000 0.248 199 I C 2.593 178.669 176.117 -0.068 0.000 1.115 199 I CA 1.595 62.968 61.300 0.122 0.000 1.392 199 I CB -0.346 37.740 38.000 0.145 0.000 1.065 199 I HN 0.309 nan 8.210 nan 0.000 0.418 200 M N 0.900 120.363 119.600 -0.229 0.000 2.115 200 M HA -0.154 4.315 4.480 -0.019 0.000 0.261 200 M C 2.197 178.378 176.300 -0.198 0.000 1.079 200 M CA 1.865 56.899 55.300 -0.442 0.000 1.143 200 M CB -0.495 31.811 32.600 -0.491 0.000 1.332 200 M HN -0.115 nan 8.290 nan 0.000 0.421 201 K N -0.333 120.012 120.400 -0.091 0.000 2.063 201 K HA -0.178 4.131 4.320 -0.019 0.000 0.208 201 K C 1.439 177.968 176.600 -0.119 0.000 1.048 201 K CA 2.007 58.247 56.287 -0.077 0.000 0.928 201 K CB -0.019 32.465 32.500 -0.028 0.000 0.713 201 K HN 0.559 nan 8.250 nan 0.000 0.442 202 E N -2.001 118.140 120.200 -0.097 0.000 2.465 202 E HA 0.006 4.344 4.350 -0.019 0.000 0.209 202 E C 0.357 176.553 176.600 -0.674 0.000 0.951 202 E CA 0.101 56.313 56.400 -0.315 0.000 0.997 202 E CB 0.567 30.116 29.700 -0.251 0.000 1.025 202 E HN 0.285 nan 8.360 nan 0.000 0.500 203 Y N -1.171 118.986 120.300 -0.238 0.000 2.527 203 Y HA 0.340 4.879 4.550 -0.019 0.000 0.247 203 Y C 1.509 177.323 175.900 -0.144 0.000 1.138 203 Y CA 0.033 57.978 58.100 -0.258 0.000 1.228 203 Y CB 0.636 39.009 38.460 -0.146 0.000 1.252 203 Y HN -0.050 nan 8.280 nan 0.000 0.531 204 M N -1.500 118.040 119.600 -0.101 0.000 2.817 204 M HA 0.122 4.591 4.480 -0.019 0.000 0.228 204 M C 0.936 177.149 176.300 -0.145 0.000 1.644 204 M CA 0.768 55.993 55.300 -0.125 0.000 1.177 204 M CB 0.273 32.730 32.600 -0.239 0.000 1.302 204 M HN 0.061 nan 8.290 nan 0.000 0.565 205 N N 0.967 119.565 118.700 -0.169 0.000 2.398 205 N HA 0.198 4.927 4.740 -0.019 0.000 0.188 205 N C -0.088 175.317 175.510 -0.175 0.000 1.122 205 N CA -0.036 52.923 53.050 -0.151 0.000 0.866 205 N CB 0.315 38.723 38.487 -0.132 0.000 0.970 205 N HN 0.155 nan 8.380 nan 0.000 0.462 206 L N 0.833 121.906 121.223 -0.251 0.000 3.858 206 L HA -0.313 4.016 4.340 -0.019 0.000 0.425 206 L C 1.775 178.475 176.870 -0.284 0.000 1.177 206 L CA 0.040 54.672 54.840 -0.347 0.000 0.943 206 L CB -2.259 39.624 42.059 -0.294 0.000 1.861 206 L HN 0.323 nan 8.230 nan 0.000 0.985 207 S N -0.321 115.238 115.700 -0.235 0.000 2.383 207 S HA -0.262 4.197 4.470 -0.019 0.000 0.229 207 S C 1.810 176.303 174.600 -0.177 0.000 1.030 207 S CA 1.438 59.536 58.200 -0.169 0.000 1.002 207 S CB -0.162 62.962 63.200 -0.127 0.000 0.829 207 S HN 0.713 nan 8.310 nan 0.000 0.467 208 R N 0.863 121.224 120.500 -0.231 0.000 2.073 208 R HA 0.133 4.461 4.340 -0.019 0.000 0.229 208 R C 2.350 178.518 176.300 -0.220 0.000 1.120 208 R CA 1.320 57.292 56.100 -0.213 0.000 0.967 208 R CB -0.441 29.722 30.300 -0.228 0.000 0.862 208 R HN 0.501 nan 8.270 nan 0.000 0.436 209 I N 0.339 120.750 120.570 -0.265 0.000 2.118 209 I HA -0.329 3.830 4.170 -0.019 0.000 0.241 209 I C 2.286 178.337 176.117 -0.110 0.000 1.070 209 I CA 1.342 62.525 61.300 -0.194 0.000 1.327 209 I CB -0.328 37.538 38.000 -0.223 0.000 1.034 209 I HN 0.038 nan 8.210 nan 0.000 0.405 210 V N 0.845 120.688 119.914 -0.118 0.000 2.380 210 V HA -0.322 3.786 4.120 -0.019 0.000 0.251 210 V C 2.594 178.653 176.094 -0.059 0.000 1.063 210 V CA 2.434 64.687 62.300 -0.079 0.000 1.055 210 V CB -0.733 31.032 31.823 -0.096 0.000 0.657 210 V HN 0.677 nan 8.190 nan 0.000 0.455 211 S N -1.459 114.189 115.700 -0.087 0.000 2.446 211 S HA -0.045 4.414 4.470 -0.019 0.000 0.225 211 S C 1.895 176.444 174.600 -0.085 0.000 1.016 211 S CA 0.960 59.116 58.200 -0.074 0.000 0.943 211 S CB -0.269 62.880 63.200 -0.085 0.000 0.786 211 S HN 0.501 nan 8.310 nan 0.000 0.508 212 M N 0.844 120.356 119.600 -0.147 0.000 2.132 212 M HA 0.098 4.566 4.480 -0.019 0.000 0.263 212 M C 2.072 178.350 176.300 -0.037 0.000 1.065 212 M CA 1.495 56.632 55.300 -0.271 0.000 1.122 212 M CB -0.561 31.699 32.600 -0.567 0.000 1.365 212 M HN 0.310 nan 8.290 nan 0.000 0.411 213 I N -0.000 120.638 120.570 0.114 0.000 2.179 213 I HA -0.300 3.858 4.170 -0.019 0.000 0.242 213 I C 2.502 178.729 176.117 0.184 0.000 1.088 213 I CA 1.357 62.811 61.300 0.257 0.000 1.357 213 I CB -0.377 37.759 38.000 0.226 0.000 1.051 213 I HN 0.236 nan 8.210 nan 0.000 0.409 214 K N 0.777 121.242 120.400 0.108 0.000 2.113 214 K HA -0.188 4.121 4.320 -0.019 0.000 0.208 214 K C 1.579 178.222 176.600 0.072 0.000 1.047 214 K CA 1.485 57.824 56.287 0.086 0.000 0.928 214 K CB -0.073 32.445 32.500 0.031 0.000 0.716 214 K HN 0.349 nan 8.250 nan 0.000 0.446 215 N N -0.405 118.326 118.700 0.051 0.000 2.383 215 N HA 0.012 4.740 4.740 -0.019 0.000 0.192 215 N C 0.484 176.033 175.510 0.066 0.000 1.141 215 N CA 0.291 53.363 53.050 0.037 0.000 0.851 215 N CB 0.640 39.124 38.487 -0.005 0.000 0.976 215 N HN 0.074 nan 8.380 nan 0.000 0.465 216 S N 0.205 115.970 115.700 0.107 0.000 2.830 216 S HA 0.205 4.664 4.470 -0.019 0.000 0.249 216 S C 0.750 175.345 174.600 -0.009 0.000 1.084 216 S CA -0.498 57.763 58.200 0.102 0.000 0.852 216 S CB 0.785 64.140 63.200 0.258 0.000 0.802 216 S HN 0.288 nan 8.310 nan 0.000 0.481 217 I N 0.435 120.984 120.570 -0.035 0.000 2.683 217 I HA 0.196 4.354 4.170 -0.019 0.000 0.286 217 I C -0.327 175.648 176.117 -0.237 0.000 1.175 217 I CA -0.115 61.021 61.300 -0.272 0.000 1.429 217 I CB -0.438 37.410 38.000 -0.254 0.000 1.371 217 I HN 0.294 nan 8.210 nan 0.000 0.569 218 F N 3.267 123.058 119.950 -0.264 0.000 3.034 218 F HA -0.211 4.305 4.527 -0.019 0.000 0.286 218 F C 0.010 175.707 175.800 -0.172 0.000 0.804 218 F CA 0.402 58.179 58.000 -0.371 0.000 1.161 218 F CB -2.239 36.526 39.000 -0.391 0.000 1.317 218 F HN 0.430 nan 8.300 nan 0.000 0.453 219 I N -0.341 120.221 120.570 -0.014 0.000 2.389 219 I HA 0.288 4.447 4.170 -0.019 0.000 0.288 219 I C 0.615 176.742 176.117 0.017 0.000 0.999 219 I CA -0.612 60.706 61.300 0.030 0.000 1.129 219 I CB 1.721 39.740 38.000 0.032 0.000 1.288 219 I HN 0.026 nan 8.210 nan 0.000 0.444 220 S N 4.257 119.988 115.700 0.051 0.000 2.516 220 S HA 0.404 4.863 4.470 -0.019 0.000 0.282 220 S C 1.078 175.699 174.600 0.033 0.000 1.286 220 S CA 0.899 59.131 58.200 0.053 0.000 1.066 220 S CB 0.247 63.495 63.200 0.080 0.000 0.884 220 S HN 1.076 nan 8.310 nan 0.000 0.491 221 G N 4.182 112.996 108.800 0.023 0.000 2.195 221 G HA2 -0.167 3.782 3.960 -0.019 0.000 0.246 221 G HA3 -0.167 3.782 3.960 -0.019 0.000 0.246 221 G C -0.097 174.811 174.900 0.013 0.000 0.984 221 G CA -0.205 44.906 45.100 0.018 0.000 0.633 221 G HN 0.590 nan 8.290 nan 0.000 0.525 222 K N 1.315 121.719 120.400 0.006 0.000 2.292 222 K HA 0.416 4.725 4.320 -0.019 0.000 0.270 222 K C -0.033 176.550 176.600 -0.028 0.000 1.062 222 K CA -0.340 55.952 56.287 0.009 0.000 0.916 222 K CB 1.505 34.020 32.500 0.025 0.000 1.166 222 K HN 0.581 nan 8.250 nan 0.000 0.458 223 E N 3.351 123.533 120.200 -0.029 0.000 2.248 223 E HA 0.473 4.812 4.350 -0.019 0.000 0.272 223 E C -0.647 175.865 176.600 -0.146 0.000 1.008 223 E CA -0.603 55.751 56.400 -0.077 0.000 0.856 223 E CB 0.956 30.625 29.700 -0.053 0.000 1.120 223 E HN 0.406 nan 8.360 nan 0.000 0.397 224 I N 1.634 122.066 120.570 -0.231 0.000 2.686 224 I HA 0.321 4.480 4.170 -0.019 0.000 0.295 224 I C -0.602 175.351 176.117 -0.274 0.000 1.114 224 I CA -0.738 60.317 61.300 -0.408 0.000 1.038 224 I CB 2.172 39.835 38.000 -0.562 0.000 1.238 224 I HN 0.354 nan 8.210 nan 0.000 0.420 225 S N 3.914 119.460 115.700 -0.257 0.000 2.588 225 S HA 0.676 5.135 4.470 -0.019 0.000 0.275 225 S C -2.014 172.559 174.600 -0.045 0.000 1.130 225 S CA -0.440 57.686 58.200 -0.123 0.000 0.855 225 S CB 1.917 65.063 63.200 -0.089 0.000 1.116 225 S HN 0.507 nan 8.310 nan 0.000 0.472 226 Y N 2.156 122.379 120.300 -0.129 0.000 2.331 226 Y HA 0.467 5.005 4.550 -0.019 0.000 0.326 226 Y C -1.074 174.805 175.900 -0.034 0.000 1.020 226 Y CA -0.709 57.342 58.100 -0.082 0.000 1.136 226 Y CB 1.394 39.822 38.460 -0.053 0.000 1.157 226 Y HN 0.754 nan 8.280 nan 0.000 0.444 227 E N 5.583 125.477 120.200 -0.509 0.000 2.035 227 E HA 0.113 4.452 4.350 -0.019 0.000 0.271 227 E C 0.314 176.466 176.600 -0.747 0.000 0.953 227 E CA -0.454 55.667 56.400 -0.464 0.000 0.777 227 E CB 0.626 30.189 29.700 -0.228 0.000 1.104 227 E HN 0.764 nan 8.360 nan 0.000 0.408 228 N N 3.521 121.784 118.700 -0.729 0.000 2.381 228 N HA -0.202 4.527 4.740 -0.019 0.000 0.182 228 N C 0.938 176.316 175.510 -0.221 0.000 1.025 228 N CA 1.019 53.727 53.050 -0.571 0.000 0.888 228 N CB 0.211 38.581 38.487 -0.195 0.000 0.965 228 N HN 0.411 nan 8.380 nan 0.000 0.438 229 E N 0.564 120.661 120.200 -0.173 0.000 2.016 229 E HA 0.019 4.358 4.350 -0.019 0.000 0.190 229 E C 1.419 177.979 176.600 -0.068 0.000 0.985 229 E CA 0.884 57.231 56.400 -0.088 0.000 0.802 229 E CB 0.134 29.791 29.700 -0.072 0.000 0.762 229 E HN 0.222 nan 8.360 nan 0.000 0.448 230 K N 0.830 121.182 120.400 -0.080 0.000 2.487 230 K HA -0.011 4.297 4.320 -0.019 0.000 0.192 230 K C 0.293 176.887 176.600 -0.010 0.000 1.027 230 K CA 0.122 56.383 56.287 -0.043 0.000 1.054 230 K CB -0.146 32.330 32.500 -0.039 0.000 0.824 230 K HN 0.059 nan 8.250 nan 0.000 0.510 231 N N 1.231 119.915 118.700 -0.027 0.000 2.714 231 N HA -0.193 4.536 4.740 -0.019 0.000 0.252 231 N C -1.162 174.517 175.510 0.282 0.000 1.014 231 N CA 0.482 53.612 53.050 0.133 0.000 0.735 231 N CB -1.519 37.082 38.487 0.189 0.000 0.924 231 N HN 0.261 nan 8.380 nan 0.000 0.540 232 I N -0.145 120.500 120.570 0.126 0.000 2.530 232 I HA 0.371 4.529 4.170 -0.019 0.000 0.297 232 I C 0.066 176.249 176.117 0.109 0.000 1.011 232 I CA -1.194 60.188 61.300 0.137 0.000 1.107 232 I CB 1.689 39.721 38.000 0.053 0.000 1.285 232 I HN -0.017 nan 8.210 nan 0.000 0.436 233 L N 7.000 128.204 121.223 -0.032 0.000 2.276 233 L HA 0.488 4.816 4.340 -0.019 0.000 0.286 233 L C -0.639 176.198 176.870 -0.056 0.000 1.024 233 L CA -0.319 54.421 54.840 -0.167 0.000 0.826 233 L CB 1.304 42.981 42.059 -0.636 0.000 1.211 233 L HN 0.322 nan 8.230 nan 0.000 0.422 234 V N 5.241 125.098 119.914 -0.096 0.000 2.427 234 V HA 0.438 4.546 4.120 -0.019 0.000 0.286 234 V C -0.339 175.689 176.094 -0.111 0.000 1.034 234 V CA -0.478 61.826 62.300 0.006 0.000 0.893 234 V CB 1.148 32.965 31.823 -0.010 0.000 0.982 234 V HN 0.418 nan 8.190 nan 0.000 0.452 235 F N 2.193 122.111 119.950 -0.053 0.000 2.421 235 F HA 0.718 5.233 4.527 -0.019 0.000 0.337 235 F C 0.789 176.567 175.800 -0.036 0.000 1.105 235 F CA -0.050 57.920 58.000 -0.050 0.000 1.049 235 F CB 1.863 40.831 39.000 -0.053 0.000 1.139 235 F HN 0.515 nan 8.300 nan 0.000 0.479 236 S N 1.491 117.246 115.700 0.092 0.000 2.900 236 S HA 0.650 5.109 4.470 -0.019 0.000 0.320 236 S C -1.239 173.387 174.600 0.044 0.000 1.130 236 S CA -1.114 57.115 58.200 0.049 0.000 0.863 236 S CB 2.358 65.562 63.200 0.007 0.000 1.295 236 S HN 0.516 nan 8.310 nan 0.000 0.596 237 K N 0.804 121.219 120.400 0.025 0.000 2.464 237 K HA 0.677 4.985 4.320 -0.019 0.000 0.253 237 K C -1.289 175.317 176.600 0.011 0.000 0.933 237 K CA -0.356 55.943 56.287 0.020 0.000 0.801 237 K CB 1.575 34.087 32.500 0.021 0.000 1.271 237 K HN 0.876 nan 8.250 nan 0.000 0.430 246 V N 2.014 122.019 119.914 0.151 0.000 2.392 246 V HA -0.131 3.977 4.120 -0.019 0.000 0.249 246 V C 2.819 179.067 176.094 0.257 0.000 1.059 246 V CA 2.957 65.414 62.300 0.262 0.000 1.051 246 V CB -0.752 31.135 31.823 0.106 0.000 0.658 246 V HN 0.771 nan 8.190 nan 0.000 0.455 247 S N -0.632 115.153 115.700 0.141 0.000 2.383 247 S HA -0.203 4.256 4.470 -0.019 0.000 0.227 247 S C 2.053 176.701 174.600 0.080 0.000 1.026 247 S CA 2.219 60.483 58.200 0.107 0.000 0.981 247 S CB -0.329 62.909 63.200 0.065 0.000 0.818 247 S HN 0.682 nan 8.310 nan 0.000 0.472 248 T N 1.508 116.099 114.554 0.061 0.000 2.821 248 T HA -0.002 4.337 4.350 -0.019 0.000 0.267 248 T C 1.816 176.505 174.700 -0.019 0.000 1.046 248 T CA 1.297 63.407 62.100 0.017 0.000 1.139 248 T CB -0.342 68.534 68.868 0.012 0.000 0.871 248 T HN 0.263 nan 8.240 nan 0.000 0.454 249 V N 1.654 121.564 119.914 -0.006 0.000 2.307 249 V HA -0.112 3.997 4.120 -0.019 0.000 0.245 249 V C 2.466 178.448 176.094 -0.187 0.000 1.045 249 V CA 1.501 63.711 62.300 -0.151 0.000 1.024 249 V CB -0.690 30.991 31.823 -0.237 0.000 0.651 249 V HN 0.432 nan 8.190 nan 0.000 0.449 250 L N -0.381 120.838 121.223 -0.007 0.000 2.046 250 L HA -0.188 4.140 4.340 -0.019 0.000 0.208 250 L C 2.657 179.551 176.870 0.039 0.000 1.077 250 L CA 2.100 57.001 54.840 0.102 0.000 0.747 250 L CB -0.895 41.317 42.059 0.255 0.000 0.896 250 L HN 0.341 nan 8.230 nan 0.000 0.432 251 T N -1.169 113.388 114.554 0.005 0.000 2.951 251 T HA -0.112 4.227 4.350 -0.019 0.000 0.268 251 T C 2.053 176.701 174.700 -0.086 0.000 1.073 251 T CA 1.416 63.500 62.100 -0.025 0.000 1.134 251 T CB -0.041 68.820 68.868 -0.011 0.000 0.884 251 T HN 0.565 nan 8.240 nan 0.000 0.479 252 S N -0.110 115.517 115.700 -0.122 0.000 2.421 252 S HA 0.041 4.500 4.470 -0.019 0.000 0.224 252 S C 1.772 176.227 174.600 -0.242 0.000 1.035 252 S CA 0.178 58.267 58.200 -0.185 0.000 0.953 252 S CB -0.814 62.270 63.200 -0.193 0.000 0.810 252 S HN 0.463 nan 8.310 nan 0.000 0.497 253 F N 2.844 122.524 119.950 -0.450 0.000 2.216 253 F HA 0.113 4.629 4.527 -0.019 0.000 0.300 253 F C 2.326 177.873 175.800 -0.422 0.000 1.085 253 F CA 1.507 59.163 58.000 -0.574 0.000 1.326 253 F CB -0.387 38.105 39.000 -0.847 0.000 1.027 253 F HN 0.336 nan 8.300 nan 0.000 0.497 254 E N -0.052 119.924 120.200 -0.373 0.000 2.204 254 E HA -0.141 4.197 4.350 -0.019 0.000 0.194 254 E C 2.254 178.655 176.600 -0.333 0.000 0.989 254 E CA 0.744 56.918 56.400 -0.378 0.000 0.824 254 E CB -0.158 29.440 29.700 -0.169 0.000 0.756 254 E HN 0.462 nan 8.360 nan 0.000 0.477 255 A N 0.547 123.206 122.820 -0.268 0.000 1.858 255 A HA -0.144 4.164 4.320 -0.019 0.000 0.216 255 A C 2.386 179.788 177.584 -0.304 0.000 1.190 255 A CA 1.454 53.373 52.037 -0.196 0.000 0.617 255 A CB -0.788 18.119 19.000 -0.154 0.000 0.827 255 A HN 0.196 nan 8.150 nan 0.000 0.443 256 V N -0.459 119.240 119.914 -0.357 0.000 2.282 256 V HA -0.391 3.717 4.120 -0.019 0.000 0.249 256 V C 2.697 178.626 176.094 -0.275 0.000 1.057 256 V CA 2.228 64.358 62.300 -0.284 0.000 1.032 256 V CB -1.387 30.258 31.823 -0.298 0.000 0.645 256 V HN 0.715 nan 8.190 nan 0.000 0.447 257 C N -0.037 118.952 119.300 -0.518 0.000 2.413 257 C HA -0.175 4.274 4.460 -0.019 0.000 0.276 257 C C 2.546 177.361 174.990 -0.292 0.000 1.236 257 C CA 1.036 59.800 59.018 -0.424 0.000 1.735 257 C CB -1.140 26.239 27.740 -0.601 0.000 2.031 257 C HN 0.606 nan 8.230 nan 0.000 0.474 258 D N -0.363 119.840 120.400 -0.329 0.000 2.178 258 D HA -0.093 4.535 4.640 -0.019 0.000 0.202 258 D C 1.730 177.715 176.300 -0.525 0.000 0.974 258 D CA 0.967 54.772 54.000 -0.324 0.000 0.841 258 D CB -0.385 40.284 40.800 -0.218 0.000 0.953 258 D HN 0.539 nan 8.370 nan 0.000 0.478 259 F N 0.932 120.370 119.950 -0.852 0.000 2.206 259 F HA -0.028 4.487 4.527 -0.019 0.000 0.298 259 F C 2.229 177.810 175.800 -0.364 0.000 1.090 259 F CA 1.020 58.504 58.000 -0.859 0.000 1.323 259 F CB -0.112 38.501 39.000 -0.644 0.000 1.028 259 F HN -0.182 nan 8.300 nan 0.000 0.492 260 M N -0.500 118.924 119.600 -0.292 0.000 2.193 260 M HA -0.107 4.362 4.480 -0.019 0.000 0.265 260 M C 2.218 178.370 176.300 -0.247 0.000 1.071 260 M CA 1.308 56.448 55.300 -0.266 0.000 1.140 260 M CB -0.540 32.017 32.600 -0.072 0.000 1.369 260 M HN 0.183 nan 8.290 nan 0.000 0.423 261 L N 0.208 121.312 121.223 -0.199 0.000 1.994 261 L HA -0.232 4.097 4.340 -0.019 0.000 0.208 261 L C 1.550 178.332 176.870 -0.147 0.000 1.071 261 L CA 1.174 55.928 54.840 -0.145 0.000 0.745 261 L CB -0.391 41.600 42.059 -0.114 0.000 0.892 261 L HN 0.340 nan 8.230 nan 0.000 0.431 262 D N -1.891 118.406 120.400 -0.172 0.000 2.454 262 D HA 0.050 4.679 4.640 -0.019 0.000 0.214 262 D C 1.849 178.080 176.300 -0.114 0.000 1.088 262 D CA 0.821 54.765 54.000 -0.094 0.000 0.855 262 D CB 0.354 41.155 40.800 0.001 0.000 1.025 262 D HN 0.253 nan 8.370 nan 0.000 0.502 263 G N 0.317 108.941 108.800 -0.294 0.000 2.939 263 G HA2 0.238 4.186 3.960 -0.019 0.000 0.210 263 G HA3 0.238 4.186 3.960 -0.019 0.000 0.210 263 G C 0.675 175.270 174.900 -0.508 0.000 1.160 263 G CA 0.115 45.000 45.100 -0.357 0.000 0.770 263 G HN 0.083 nan 8.290 nan 0.000 0.543 264 L N -0.100 120.799 121.223 -0.540 0.000 2.303 264 L HA 0.726 5.054 4.340 -0.019 0.000 0.266 264 L C 0.261 176.859 176.870 -0.453 0.000 1.011 264 L CA -1.328 53.101 54.840 -0.685 0.000 0.818 264 L CB 1.978 43.672 42.059 -0.609 0.000 1.326 264 L HN 0.008 nan 8.230 nan 0.000 0.435 265 A N 0.136 122.613 122.820 -0.572 0.000 2.351 265 A HA 0.197 4.506 4.320 -0.019 0.000 0.257 265 A C 0.584 178.123 177.584 -0.076 0.000 1.087 265 A CA -0.197 51.727 52.037 -0.187 0.000 0.798 265 A CB 0.074 19.041 19.000 -0.055 0.000 1.033 265 A HN 0.735 nan 8.150 nan 0.000 0.488 266 F N 1.325 121.230 119.950 -0.075 0.000 2.111 266 F HA -0.270 4.246 4.527 -0.019 0.000 0.300 266 F C 2.325 178.101 175.800 -0.040 0.000 1.088 266 F CA 2.550 60.519 58.000 -0.052 0.000 1.243 266 F CB -0.023 38.961 39.000 -0.027 0.000 0.996 266 F HN 0.778 nan 8.300 nan 0.000 0.483 267 R N 0.145 120.732 120.500 0.145 0.000 2.094 267 R HA -0.208 4.121 4.340 -0.019 0.000 0.239 267 R C 1.812 178.082 176.300 -0.050 0.000 1.137 267 R CA 2.224 58.376 56.100 0.086 0.000 0.943 267 R CB -0.416 29.981 30.300 0.162 0.000 0.850 267 R HN 0.362 nan 8.270 nan 0.000 0.433 268 D N -1.224 119.134 120.400 -0.069 0.000 2.277 268 D HA -0.073 4.556 4.640 -0.019 0.000 0.209 268 D C 1.765 177.978 176.300 -0.145 0.000 0.970 268 D CA 0.397 54.353 54.000 -0.074 0.000 0.874 268 D CB -0.204 40.589 40.800 -0.012 0.000 0.982 268 D HN 0.198 nan 8.370 nan 0.000 0.504 269 R N 1.523 121.887 120.500 -0.226 0.000 2.091 269 R HA -0.150 4.178 4.340 -0.019 0.000 0.238 269 R C 2.043 178.213 176.300 -0.216 0.000 1.136 269 R CA 1.416 57.376 56.100 -0.232 0.000 0.959 269 R CB 0.043 30.178 30.300 -0.275 0.000 0.856 269 R HN 0.014 nan 8.270 nan 0.000 0.437 270 K N -0.604 119.608 120.400 -0.314 0.000 2.097 270 K HA -0.077 4.231 4.320 -0.019 0.000 0.205 270 K C 1.647 178.194 176.600 -0.088 0.000 1.050 270 K CA 1.887 58.020 56.287 -0.256 0.000 0.938 270 K CB 0.070 32.332 32.500 -0.396 0.000 0.718 270 K HN 0.169 nan 8.250 nan 0.000 0.442 271 T N 1.338 115.835 114.554 -0.095 0.000 2.812 271 T HA -0.035 4.303 4.350 -0.019 0.000 0.264 271 T C 1.754 176.441 174.700 -0.023 0.000 1.042 271 T CA 0.994 63.062 62.100 -0.054 0.000 1.140 271 T CB -0.040 68.782 68.868 -0.077 0.000 0.870 271 T HN 0.124 nan 8.240 nan 0.000 0.445 272 L N 0.896 122.079 121.223 -0.067 0.000 2.044 272 L HA -0.030 4.299 4.340 -0.019 0.000 0.205 272 L C 2.923 179.701 176.870 -0.154 0.000 1.075 272 L CA 1.060 55.840 54.840 -0.101 0.000 0.747 272 L CB -0.609 41.399 42.059 -0.085 0.000 0.903 272 L HN 0.293 nan 8.230 nan 0.000 0.435 273 S N -0.581 115.065 115.700 -0.091 0.000 2.383 273 S HA -0.291 4.167 4.470 -0.019 0.000 0.229 273 S C 2.105 176.726 174.600 0.036 0.000 1.030 273 S CA 1.328 59.514 58.200 -0.024 0.000 1.002 273 S CB -0.430 62.868 63.200 0.164 0.000 0.829 273 S HN 0.465 nan 8.310 nan 0.000 0.467 274 Y N 1.834 122.119 120.300 -0.025 0.000 2.145 274 Y HA -0.073 4.466 4.550 -0.019 0.000 0.286 274 Y C 2.456 178.288 175.900 -0.113 0.000 1.145 274 Y CA 2.227 60.325 58.100 -0.003 0.000 1.148 274 Y CB -0.275 38.173 38.460 -0.020 0.000 0.981 274 Y HN 0.273 nan 8.280 nan 0.000 0.507 275 E N -0.155 120.033 120.200 -0.020 0.000 2.158 275 E HA -0.069 4.269 4.350 -0.019 0.000 0.191 275 E C 2.031 178.447 176.600 -0.307 0.000 0.982 275 E CA 1.149 57.480 56.400 -0.115 0.000 0.823 275 E CB 0.037 29.713 29.700 -0.040 0.000 0.766 275 E HN 0.545 nan 8.360 nan 0.000 0.468 276 L N -0.881 120.050 121.223 -0.488 0.000 2.537 276 L HA 0.194 4.522 4.340 -0.019 0.000 0.224 276 L C 2.304 178.534 176.870 -1.067 0.000 1.065 276 L CA 0.417 54.820 54.840 -0.728 0.000 0.860 276 L CB -0.240 41.245 42.059 -0.957 0.000 1.086 276 L HN 0.087 nan 8.230 nan 0.000 0.482 277 G N 1.896 109.897 108.800 -1.333 0.000 2.631 277 G HA2 -0.266 3.683 3.960 -0.019 0.000 0.219 277 G HA3 -0.266 3.683 3.960 -0.019 0.000 0.219 277 G C -0.716 173.214 174.900 -1.616 0.000 1.214 277 G CA 1.216 44.823 45.100 -2.488 0.000 0.785 277 G HN 0.241 nan 8.290 nan 0.000 0.596 278 P HA -0.148 nan 4.420 nan 0.000 0.217 278 P C 2.076 179.240 177.300 -0.227 0.000 1.158 278 P CA 1.092 63.995 63.100 -0.330 0.000 0.887 278 P CB -0.178 31.377 31.700 -0.242 0.000 0.792 279 L N -2.461 118.618 121.223 -0.241 0.000 2.072 279 L HA -0.087 4.242 4.340 -0.019 0.000 0.205 279 L C 2.220 179.138 176.870 0.080 0.000 1.079 279 L CA 1.619 56.421 54.840 -0.064 0.000 0.752 279 L CB -1.079 40.964 42.059 -0.027 0.000 0.906 279 L HN -0.203 nan 8.230 nan 0.000 0.436 280 F N 0.587 120.407 119.950 -0.215 0.000 2.043 280 F HA -0.311 4.205 4.527 -0.019 0.000 0.297 280 F C 2.535 178.308 175.800 -0.045 0.000 1.118 280 F CA 1.549 59.497 58.000 -0.087 0.000 1.202 280 F CB -1.525 37.359 39.000 -0.194 0.000 0.965 280 F HN 0.246 nan 8.300 nan 0.000 0.482 281 N N -0.131 118.650 118.700 0.135 0.000 2.021 281 N HA -0.184 4.545 4.740 -0.019 0.000 0.198 281 N C 1.877 177.476 175.510 0.149 0.000 1.041 281 N CA 2.422 55.623 53.050 0.251 0.000 0.862 281 N CB -1.044 37.623 38.487 0.300 0.000 1.048 281 N HN 0.220 nan 8.380 nan 0.000 0.427 282 T N 1.530 116.112 114.554 0.048 0.000 2.684 282 T HA -0.085 4.253 4.350 -0.019 0.000 0.267 282 T C 1.504 176.141 174.700 -0.105 0.000 1.036 282 T CA 1.120 63.212 62.100 -0.013 0.000 1.148 282 T CB -0.102 68.749 68.868 -0.029 0.000 0.863 282 T HN 0.290 nan 8.240 nan 0.000 0.436 283 E N 0.159 120.237 120.200 -0.204 0.000 2.170 283 E HA 0.054 4.393 4.350 -0.019 0.000 0.191 283 E C 1.885 177.924 176.600 -0.934 0.000 0.981 283 E CA 0.280 56.350 56.400 -0.550 0.000 0.830 283 E CB -0.329 29.012 29.700 -0.600 0.000 0.775 283 E HN 0.434 nan 8.360 nan 0.000 0.470 284 F N 2.690 122.188 119.950 -0.753 0.000 2.075 284 F HA -0.243 4.272 4.527 -0.019 0.000 0.297 284 F C 2.614 178.294 175.800 -0.200 0.000 1.113 284 F CA 2.284 59.995 58.000 -0.480 0.000 1.218 284 F CB -0.850 38.111 39.000 -0.064 0.000 0.984 284 F HN 0.047 nan 8.300 nan 0.000 0.472 285 T N -1.490 112.966 114.554 -0.163 0.000 2.737 285 T HA -0.218 4.120 4.350 -0.019 0.000 0.265 285 T C 2.164 176.743 174.700 -0.201 0.000 1.038 285 T CA 1.529 63.496 62.100 -0.221 0.000 1.144 285 T CB -0.739 68.097 68.868 -0.053 0.000 0.866 285 T HN 0.398 nan 8.240 nan 0.000 0.434 286 K N -0.065 120.234 120.400 -0.169 0.000 2.074 286 K HA -0.178 4.130 4.320 -0.019 0.000 0.209 286 K C 2.086 178.603 176.600 -0.138 0.000 1.048 286 K CA 1.709 57.912 56.287 -0.141 0.000 0.926 286 K CB -0.515 31.905 32.500 -0.134 0.000 0.713 286 K HN 0.401 nan 8.250 nan 0.000 0.444 287 F N 1.054 120.791 119.950 -0.355 0.000 2.146 287 F HA -0.150 4.366 4.527 -0.019 0.000 0.298 287 F C 1.839 177.515 175.800 -0.208 0.000 1.096 287 F CA 1.121 58.956 58.000 -0.275 0.000 1.275 287 F CB -0.173 38.624 39.000 -0.339 0.000 1.008 287 F HN -0.173 nan 8.300 nan 0.000 0.480 288 V N 0.837 120.606 119.914 -0.241 0.000 2.307 288 V HA -0.303 3.806 4.120 -0.019 0.000 0.245 288 V C 2.367 178.302 176.094 -0.266 0.000 1.045 288 V CA 2.206 64.323 62.300 -0.304 0.000 1.024 288 V CB -0.655 30.933 31.823 -0.390 0.000 0.651 288 V HN 0.260 nan 8.190 nan 0.000 0.449 289 K N 0.196 120.471 120.400 -0.208 0.000 2.057 289 K HA -0.177 4.131 4.320 -0.019 0.000 0.207 289 K C 1.941 178.455 176.600 -0.144 0.000 1.049 289 K CA 1.636 57.839 56.287 -0.140 0.000 0.931 289 K CB -0.353 32.085 32.500 -0.103 0.000 0.714 289 K HN 0.395 nan 8.250 nan 0.000 0.440 290 N N 1.002 119.586 118.700 -0.194 0.000 2.381 290 N HA -0.083 4.646 4.740 -0.019 0.000 0.182 290 N C 0.386 175.751 175.510 -0.241 0.000 1.025 290 N CA 0.834 53.770 53.050 -0.190 0.000 0.888 290 N CB -0.025 38.354 38.487 -0.180 0.000 0.965 290 N HN 0.244 nan 8.380 nan 0.000 0.438 291 N N 0.010 118.498 118.700 -0.352 0.000 2.467 291 N HA 0.227 4.956 4.740 -0.019 0.000 0.278 291 N C 0.501 175.869 175.510 -0.237 0.000 1.306 291 N CA -0.073 52.776 53.050 -0.336 0.000 0.905 291 N CB 0.997 39.148 38.487 -0.560 0.000 1.236 291 N HN 0.077 nan 8.380 nan 0.000 0.509 292 A N 1.120 123.846 122.820 -0.156 0.000 1.902 292 A HA -0.169 4.139 4.320 -0.019 0.000 0.217 292 A C 2.347 179.781 177.584 -0.250 0.000 1.181 292 A CA 1.953 53.909 52.037 -0.136 0.000 0.623 292 A CB -0.486 18.550 19.000 0.060 0.000 0.818 292 A HN 0.412 nan 8.150 nan 0.000 0.443 293 S N -0.580 115.067 115.700 -0.089 0.000 2.419 293 S HA -0.064 4.395 4.470 -0.019 0.000 0.233 293 S C 1.797 176.297 174.600 -0.167 0.000 1.016 293 S CA 1.377 59.523 58.200 -0.090 0.000 0.974 293 S CB -0.451 62.803 63.200 0.090 0.000 0.786 293 S HN 0.504 nan 8.310 nan 0.000 0.492 294 I N 0.045 120.524 120.570 -0.151 0.000 3.035 294 I HA 0.220 4.379 4.170 -0.019 0.000 0.271 294 I C 1.797 177.824 176.117 -0.150 0.000 1.190 294 I CA 0.515 61.739 61.300 -0.127 0.000 1.472 294 I CB 0.136 38.083 38.000 -0.089 0.000 1.116 294 I HN 0.268 nan 8.210 nan 0.000 0.443 295 I N -0.128 120.327 120.570 -0.191 0.000 2.628 295 I HA -0.102 4.057 4.170 -0.019 0.000 0.255 295 I C 1.576 177.561 176.117 -0.220 0.000 1.119 295 I CA 0.970 62.170 61.300 -0.166 0.000 1.448 295 I CB 0.156 38.068 38.000 -0.147 0.000 1.133 295 I HN 0.112 nan 8.210 nan 0.000 0.438 296 L N -0.334 120.669 121.223 -0.368 0.000 2.731 296 L HA 0.157 4.485 4.340 -0.019 0.000 0.240 296 L C 2.165 178.631 176.870 -0.674 0.000 1.120 296 L CA 0.108 54.672 54.840 -0.460 0.000 0.913 296 L CB -0.043 41.740 42.059 -0.460 0.000 1.213 296 L HN 0.123 nan 8.230 nan 0.000 0.515 297 E N 0.564 120.340 120.200 -0.708 0.000 2.153 297 E HA -0.135 4.204 4.350 -0.019 0.000 0.194 297 E C 1.012 177.480 176.600 -0.220 0.000 0.988 297 E CA 0.622 56.672 56.400 -0.584 0.000 0.811 297 E CB 0.327 29.856 29.700 -0.285 0.000 0.746 297 E HN 0.289 nan 8.360 nan 0.000 0.466 298 S N -0.574 115.021 115.700 -0.175 0.000 2.654 298 S HA 0.130 4.589 4.470 -0.019 0.000 0.283 298 S C 0.805 175.345 174.600 -0.100 0.000 1.180 298 S CA -0.661 57.485 58.200 -0.091 0.000 1.021 298 S CB 1.606 64.769 63.200 -0.062 0.000 1.018 298 S HN 0.231 nan 8.310 nan 0.000 0.532 299 L N 2.068 123.256 121.223 -0.057 0.000 2.109 299 L HA 0.298 4.626 4.340 -0.019 0.000 0.207 299 L C 0.401 177.245 176.870 -0.044 0.000 1.086 299 L CA 1.850 56.659 54.840 -0.050 0.000 0.760 299 L CB -0.087 41.958 42.059 -0.022 0.000 0.910 299 L HN 0.632 nan 8.230 nan 0.000 0.437 300 D N -0.002 120.378 120.400 -0.034 0.000 2.980 300 D HA 0.137 4.766 4.640 -0.019 0.000 0.333 300 D C -0.160 176.123 176.300 -0.028 0.000 1.356 300 D CA 0.065 54.049 54.000 -0.025 0.000 0.847 300 D CB 0.412 41.204 40.800 -0.013 0.000 1.122 300 D HN 0.182 nan 8.370 nan 0.000 0.475 301 S N 1.962 117.635 115.700 -0.045 0.000 2.552 301 S HA 0.059 4.518 4.470 -0.019 0.000 0.289 301 S C -1.060 173.524 174.600 -0.025 0.000 1.304 301 S CA -0.766 57.407 58.200 -0.045 0.000 1.063 301 S CB 1.060 64.214 63.200 -0.078 0.000 0.848 301 S HN 0.085 nan 8.310 nan 0.000 0.499 302 P HA -0.006 nan 4.420 nan 0.000 0.229 302 P C 1.353 178.660 177.300 0.013 0.000 1.160 302 P CA 0.619 63.720 63.100 0.002 0.000 0.777 302 P CB 0.042 31.745 31.700 0.003 0.000 0.814 303 L N -0.330 120.897 121.223 0.008 0.000 2.201 303 L HA -0.093 4.236 4.340 -0.019 0.000 0.212 303 L C 2.543 179.435 176.870 0.037 0.000 1.105 303 L CA 1.298 56.155 54.840 0.028 0.000 0.775 303 L CB -0.639 41.428 42.059 0.013 0.000 0.913 303 L HN -0.024 nan 8.230 nan 0.000 0.440 304 K N 0.191 120.598 120.400 0.011 0.000 2.097 304 K HA -0.165 4.144 4.320 -0.019 0.000 0.206 304 K C 1.767 178.395 176.600 0.047 0.000 1.049 304 K CA 1.670 57.968 56.287 0.018 0.000 0.933 304 K CB -0.227 32.267 32.500 -0.009 0.000 0.717 304 K HN 0.337 nan 8.250 nan 0.000 0.442 305 N N 1.094 119.818 118.700 0.040 0.000 2.104 305 N HA -0.181 4.547 4.740 -0.019 0.000 0.190 305 N C 1.599 177.151 175.510 0.070 0.000 1.024 305 N CA 0.826 53.905 53.050 0.048 0.000 0.853 305 N CB -0.156 38.352 38.487 0.034 0.000 1.008 305 N HN 0.031 nan 8.380 nan 0.000 0.424 306 L N 0.223 121.495 121.223 0.082 0.000 2.044 306 L HA 0.030 4.358 4.340 -0.019 0.000 0.205 306 L C 1.805 178.779 176.870 0.174 0.000 1.075 306 L CA 1.175 56.079 54.840 0.106 0.000 0.747 306 L CB -0.493 41.628 42.059 0.104 0.000 0.903 306 L HN -0.031 nan 8.230 nan 0.000 0.435 307 V N -0.984 119.055 119.914 0.209 0.000 2.343 307 V HA -0.287 3.821 4.120 -0.019 0.000 0.247 307 V C 2.772 179.073 176.094 0.345 0.000 1.051 307 V CA 1.806 64.307 62.300 0.335 0.000 1.036 307 V CB -0.795 31.145 31.823 0.195 0.000 0.654 307 V HN 0.635 nan 8.190 nan 0.000 0.451 308 S N -0.388 115.431 115.700 0.198 0.000 2.351 308 S HA -0.210 4.249 4.470 -0.019 0.000 0.220 308 S C 2.034 176.727 174.600 0.155 0.000 1.035 308 S CA 2.141 60.439 58.200 0.163 0.000 1.031 308 S CB -0.309 62.950 63.200 0.098 0.000 0.928 308 S HN 0.300 nan 8.310 nan 0.000 0.433 309 V N 1.733 121.716 119.914 0.114 0.000 2.332 309 V HA -0.178 3.931 4.120 -0.019 0.000 0.248 309 V C 2.272 178.388 176.094 0.037 0.000 1.055 309 V CA 2.140 64.479 62.300 0.066 0.000 1.038 309 V CB -0.615 31.235 31.823 0.044 0.000 0.651 309 V HN 0.521 nan 8.190 nan 0.000 0.450 310 I N 0.150 120.747 120.570 0.044 0.000 2.226 310 I HA -0.246 3.912 4.170 -0.019 0.000 0.245 310 I C 2.353 178.373 176.117 -0.160 0.000 1.100 310 I CA 1.868 63.100 61.300 -0.114 0.000 1.374 310 I CB -0.521 37.395 38.000 -0.140 0.000 1.057 310 I HN 0.384 nan 8.210 nan 0.000 0.413 311 N N 1.304 120.062 118.700 0.096 0.000 2.036 311 N HA -0.223 4.506 4.740 -0.019 0.000 0.195 311 N C 1.560 177.203 175.510 0.222 0.000 1.037 311 N CA 1.802 55.035 53.050 0.305 0.000 0.855 311 N CB -0.167 38.602 38.487 0.470 0.000 1.033 311 N HN 0.226 nan 8.380 nan 0.000 0.423 312 N N 0.137 118.920 118.700 0.138 0.000 2.309 312 N HA -0.076 4.652 4.740 -0.019 0.000 0.182 312 N C 1.330 176.868 175.510 0.048 0.000 1.018 312 N CA 0.711 53.820 53.050 0.098 0.000 0.876 312 N CB -0.070 38.457 38.487 0.067 0.000 0.972 312 N HN 0.413 nan 8.380 nan 0.000 0.434 313 K N 0.678 121.074 120.400 -0.006 0.000 2.062 313 K HA 0.100 4.408 4.320 -0.019 0.000 0.205 313 K C 2.040 178.606 176.600 -0.057 0.000 1.051 313 K CA 0.480 56.733 56.287 -0.056 0.000 0.941 313 K CB -0.090 32.339 32.500 -0.118 0.000 0.719 313 K HN 0.058 nan 8.250 nan 0.000 0.440 314 L N 0.640 121.803 121.223 -0.099 0.000 2.127 314 L HA -0.215 4.113 4.340 -0.019 0.000 0.211 314 L C 2.242 179.100 176.870 -0.020 0.000 1.089 314 L CA 1.185 55.973 54.840 -0.087 0.000 0.757 314 L CB -0.502 41.298 42.059 -0.432 0.000 0.899 314 L HN 0.258 nan 8.230 nan 0.000 0.434 315 T N -1.055 113.556 114.554 0.095 0.000 2.812 315 T HA -0.109 4.229 4.350 -0.019 0.000 0.264 315 T C 2.013 176.713 174.700 -0.001 0.000 1.042 315 T CA 0.889 63.059 62.100 0.118 0.000 1.140 315 T CB -0.043 68.937 68.868 0.187 0.000 0.870 315 T HN 0.271 nan 8.240 nan 0.000 0.445 316 R N 0.308 120.809 120.500 0.002 0.000 2.120 316 R HA -0.013 4.316 4.340 -0.019 0.000 0.234 316 R C 2.286 178.565 176.300 -0.036 0.000 1.123 316 R CA 0.834 56.923 56.100 -0.018 0.000 0.975 316 R CB -0.485 29.806 30.300 -0.015 0.000 0.866 316 R HN 0.228 nan 8.270 nan 0.000 0.446 317 L N 0.661 121.869 121.223 -0.025 0.000 1.976 317 L HA -0.171 4.157 4.340 -0.019 0.000 0.209 317 L C 2.118 178.947 176.870 -0.067 0.000 1.071 317 L CA 1.638 56.478 54.840 0.001 0.000 0.746 317 L CB -0.530 41.609 42.059 0.134 0.000 0.890 317 L HN -0.108 nan 8.230 nan 0.000 0.432 318 V N 0.385 120.162 119.914 -0.229 0.000 2.231 318 V HA -0.388 3.720 4.120 -0.019 0.000 0.250 318 V C 2.806 178.769 176.094 -0.218 0.000 1.058 318 V CA 2.067 64.108 62.300 -0.431 0.000 1.022 318 V CB -1.886 29.522 31.823 -0.691 0.000 0.640 318 V HN 0.626 nan 8.190 nan 0.000 0.445 319 A N -0.490 122.242 122.820 -0.147 0.000 1.892 319 A HA -0.336 3.973 4.320 -0.019 0.000 0.218 319 A C 2.382 179.945 177.584 -0.035 0.000 1.188 319 A CA 2.628 54.620 52.037 -0.075 0.000 0.631 319 A CB -0.564 18.409 19.000 -0.045 0.000 0.822 319 A HN 0.561 nan 8.150 nan 0.000 0.447 320 K N -0.297 120.080 120.400 -0.038 0.000 2.076 320 K HA -0.094 4.214 4.320 -0.019 0.000 0.204 320 K C 2.364 178.933 176.600 -0.053 0.000 1.051 320 K CA 1.369 57.652 56.287 -0.007 0.000 0.949 320 K CB -0.126 32.361 32.500 -0.023 0.000 0.726 320 K HN 0.652 nan 8.250 nan 0.000 0.443 321 S N 0.321 115.946 115.700 -0.126 0.000 2.428 321 S HA -0.097 4.362 4.470 -0.019 0.000 0.230 321 S C 0.325 174.803 174.600 -0.203 0.000 1.014 321 S CA 1.054 59.108 58.200 -0.244 0.000 0.957 321 S CB -0.199 62.929 63.200 -0.120 0.000 0.784 321 S HN 0.400 nan 8.310 nan 0.000 0.499 322 E N -0.206 119.957 120.200 -0.062 0.000 3.181 322 E HA -0.158 4.181 4.350 -0.019 0.000 0.293 322 E C 0.301 176.910 176.600 0.015 0.000 0.936 322 E CA 0.451 56.863 56.400 0.021 0.000 0.975 322 E CB -2.616 27.188 29.700 0.174 0.000 1.496 322 E HN 0.733 nan 8.360 nan 0.000 0.429 323 V N -1.859 118.050 119.914 -0.009 0.000 3.489 323 V HA 0.520 4.629 4.120 -0.019 0.000 0.297 323 V C 1.309 177.410 176.094 0.010 0.000 1.071 323 V CA 0.750 63.088 62.300 0.064 0.000 1.074 323 V CB 1.541 33.472 31.823 0.181 0.000 1.188 323 V HN 0.304 nan 8.190 nan 0.000 0.458 324 T N -2.733 111.866 114.554 0.075 0.000 3.130 324 T HA 0.108 4.446 4.350 -0.019 0.000 0.288 324 T C 0.977 175.717 174.700 0.067 0.000 0.936 324 T CA 0.346 62.468 62.100 0.037 0.000 0.897 324 T CB -0.670 68.230 68.868 0.052 0.000 1.178 324 T HN 0.837 nan 8.240 nan 0.000 0.543 325 N N 1.558 120.327 118.700 0.114 0.000 2.463 325 N HA 0.047 4.775 4.740 -0.019 0.000 0.181 325 N C 0.461 176.075 175.510 0.174 0.000 1.078 325 N CA -0.039 53.053 53.050 0.070 0.000 0.902 325 N CB 0.003 38.380 38.487 -0.183 0.000 0.970 325 N HN 0.813 nan 8.380 nan 0.000 0.451 326 W N -0.908 120.352 121.300 -0.066 0.000 3.118 326 W HA 0.638 5.287 4.660 -0.019 0.000 0.328 326 W C -1.635 174.896 176.519 0.022 0.000 1.239 326 W CA -0.820 56.510 57.345 -0.025 0.000 1.176 326 W CB 0.560 29.999 29.460 -0.035 0.000 1.433 326 W HN -0.250 nan 8.180 nan 0.000 0.562 327 T N 0.505 115.076 114.554 0.028 0.000 2.906 327 T HA 0.525 4.863 4.350 -0.019 0.000 0.295 327 T C -2.001 172.710 174.700 0.019 0.000 1.075 327 T CA -0.283 61.731 62.100 -0.145 0.000 1.005 327 T CB 1.639 70.470 68.868 -0.061 0.000 1.136 327 T HN 0.639 nan 8.240 nan 0.000 0.498 328 H N 1.211 120.170 119.070 -0.184 0.000 3.059 328 H HA 0.379 4.923 4.556 -0.019 0.000 0.302 328 H C 1.036 176.348 175.328 -0.027 0.000 1.264 328 H CA 0.091 56.123 56.048 -0.027 0.000 1.615 328 H CB 0.899 30.680 29.762 0.030 0.000 1.795 328 H HN 0.518 nan 8.280 nan 0.000 0.556 329 S N 2.159 117.773 115.700 -0.143 0.000 2.406 329 S HA 0.072 4.531 4.470 -0.019 0.000 0.228 329 S C 1.902 176.421 174.600 -0.135 0.000 1.020 329 S CA 0.783 58.921 58.200 -0.103 0.000 0.965 329 S CB -0.054 63.099 63.200 -0.079 0.000 0.798 329 S HN 1.187 nan 8.310 nan 0.000 0.488 330 G N 1.172 109.752 108.800 -0.367 0.000 2.143 330 G HA2 -0.323 3.626 3.960 -0.019 0.000 0.249 330 G HA3 -0.323 3.626 3.960 -0.019 0.000 0.249 330 G C 0.678 175.528 174.900 -0.084 0.000 0.981 330 G CA 0.705 45.649 45.100 -0.260 0.000 0.665 330 G HN 0.641 nan 8.290 nan 0.000 0.528 331 K N 0.864 121.207 120.400 -0.094 0.000 1.984 331 K HA 0.006 4.314 4.320 -0.019 0.000 0.209 331 K C 2.161 178.746 176.600 -0.026 0.000 1.046 331 K CA 2.116 58.378 56.287 -0.041 0.000 0.934 331 K CB -0.445 32.030 32.500 -0.040 0.000 0.717 331 K HN 0.464 nan 8.250 nan 0.000 0.438 332 E N -0.164 120.014 120.200 -0.036 0.000 2.097 332 E HA -0.210 4.129 4.350 -0.019 0.000 0.196 332 E C 1.771 178.368 176.600 -0.005 0.000 1.000 332 E CA 1.619 58.008 56.400 -0.018 0.000 0.804 332 E CB -0.044 29.648 29.700 -0.014 0.000 0.740 332 E HN 0.289 nan 8.360 nan 0.000 0.454 333 I N 0.768 121.349 120.570 0.018 0.000 2.333 333 I HA -0.191 3.968 4.170 -0.019 0.000 0.246 333 I C 2.452 178.592 176.117 0.038 0.000 1.106 333 I CA 1.160 62.483 61.300 0.038 0.000 1.411 333 I CB -1.288 36.793 38.000 0.135 0.000 1.082 333 I HN 0.259 nan 8.210 nan 0.000 0.420 334 Q N 0.748 120.576 119.800 0.046 0.000 2.077 334 Q HA -0.257 4.072 4.340 -0.019 0.000 0.206 334 Q C 1.887 177.895 176.000 0.013 0.000 0.989 334 Q CA 2.136 57.960 55.803 0.035 0.000 0.853 334 Q CB -0.107 28.648 28.738 0.029 0.000 0.907 334 Q HN 0.448 nan 8.270 nan 0.000 0.418 335 D N 0.225 120.627 120.400 0.004 0.000 2.087 335 D HA -0.168 4.461 4.640 -0.019 0.000 0.192 335 D C 1.776 178.069 176.300 -0.012 0.000 0.993 335 D CA 0.844 54.842 54.000 -0.004 0.000 0.828 335 D CB -0.387 40.409 40.800 -0.007 0.000 0.968 335 D HN 0.073 nan 8.370 nan 0.000 0.448 336 L N 0.608 121.821 121.223 -0.016 0.000 2.081 336 L HA -0.145 4.184 4.340 -0.019 0.000 0.212 336 L C 2.200 179.047 176.870 -0.039 0.000 1.080 336 L CA 1.357 56.180 54.840 -0.028 0.000 0.754 336 L CB -0.520 41.517 42.059 -0.038 0.000 0.893 336 L HN 0.091 nan 8.230 nan 0.000 0.433 337 L N -1.841 119.365 121.223 -0.029 0.000 2.313 337 L HA -0.112 4.217 4.340 -0.019 0.000 0.214 337 L C 2.268 179.119 176.870 -0.031 0.000 1.119 337 L CA 0.717 55.538 54.840 -0.032 0.000 0.809 337 L CB -0.379 41.678 42.059 -0.004 0.000 0.933 337 L HN 0.391 nan 8.230 nan 0.000 0.449 338 M N -0.401 119.187 119.600 -0.021 0.000 2.545 338 M HA 0.082 4.550 4.480 -0.019 0.000 0.264 338 M C 0.218 176.504 176.300 -0.023 0.000 1.155 338 M CA 0.872 56.162 55.300 -0.017 0.000 1.162 338 M CB 0.171 32.768 32.600 -0.005 0.000 1.330 338 M HN 0.115 nan 8.290 nan 0.000 0.479 339 N N 1.933 120.616 118.700 -0.028 0.000 2.511 339 N HA 0.146 4.875 4.740 -0.019 0.000 0.249 339 N C 0.144 175.619 175.510 -0.057 0.000 0.971 339 N CA 0.115 53.148 53.050 -0.028 0.000 0.938 339 N CB 1.403 39.881 38.487 -0.015 0.000 1.131 339 N HN -0.027 nan 8.380 nan 0.000 0.505 340 K N 2.462 122.813 120.400 -0.082 0.000 2.152 340 K HA -0.101 4.208 4.320 -0.019 0.000 0.206 340 K C 1.202 177.613 176.600 -0.316 0.000 1.048 340 K CA 1.674 57.843 56.287 -0.197 0.000 0.933 340 K CB 0.160 32.553 32.500 -0.177 0.000 0.721 340 K HN 0.639 nan 8.250 nan 0.000 0.447 341 Q N -0.141 119.597 119.800 -0.103 0.000 2.181 341 Q HA -0.129 4.200 4.340 -0.019 0.000 0.205 341 Q C 1.975 177.967 176.000 -0.013 0.000 0.980 341 Q CA 1.448 57.266 55.803 0.024 0.000 0.862 341 Q CB -0.166 28.620 28.738 0.079 0.000 0.905 341 Q HN 0.314 nan 8.270 nan 0.000 0.429 342 L N -0.568 120.634 121.223 -0.035 0.000 2.093 342 L HA -0.189 4.140 4.340 -0.019 0.000 0.208 342 L C 2.377 179.247 176.870 -0.001 0.000 1.085 342 L CA 0.960 55.792 54.840 -0.014 0.000 0.755 342 L CB -0.521 41.531 42.059 -0.012 0.000 0.904 342 L HN 0.266 nan 8.230 nan 0.000 0.435 343 Y N 0.509 120.695 120.300 -0.189 0.000 2.097 343 Y HA -0.333 4.206 4.550 -0.019 0.000 0.282 343 Y C 2.510 178.346 175.900 -0.106 0.000 1.152 343 Y CA 1.444 59.423 58.100 -0.201 0.000 1.136 343 Y CB -0.837 37.432 38.460 -0.318 0.000 0.975 343 Y HN 0.076 nan 8.280 nan 0.000 0.498 344 Y N 0.576 120.717 120.300 -0.264 0.000 2.207 344 Y HA -0.246 4.292 4.550 -0.019 0.000 0.287 344 Y C 2.432 178.192 175.900 -0.235 0.000 1.156 344 Y CA 1.341 59.233 58.100 -0.348 0.000 1.182 344 Y CB -1.252 37.100 38.460 -0.179 0.000 0.979 344 Y HN 0.235 nan 8.280 nan 0.000 0.521 345 N N 0.144 118.843 118.700 -0.001 0.000 2.120 345 N HA -0.140 4.588 4.740 -0.019 0.000 0.188 345 N C 2.001 177.481 175.510 -0.049 0.000 1.024 345 N CA 1.065 54.103 53.050 -0.020 0.000 0.852 345 N CB -0.654 37.829 38.487 -0.006 0.000 1.003 345 N HN 0.336 nan 8.380 nan 0.000 0.424 346 L N 0.887 122.076 121.223 -0.058 0.000 2.012 346 L HA -0.163 4.166 4.340 -0.019 0.000 0.210 346 L C 2.324 179.146 176.870 -0.079 0.000 1.073 346 L CA 0.965 55.775 54.840 -0.050 0.000 0.748 346 L CB -0.548 41.510 42.059 -0.003 0.000 0.891 346 L HN 0.140 nan 8.230 nan 0.000 0.431 347 L N -0.880 120.248 121.223 -0.159 0.000 1.990 347 L HA -0.283 4.046 4.340 -0.019 0.000 0.213 347 L C 2.612 179.419 176.870 -0.105 0.000 1.072 347 L CA 1.016 55.762 54.840 -0.157 0.000 0.755 347 L CB -0.611 41.291 42.059 -0.262 0.000 0.889 347 L HN 0.266 nan 8.230 nan 0.000 0.432 348 L N -0.071 121.092 121.223 -0.100 0.000 2.012 348 L HA -0.262 4.066 4.340 -0.019 0.000 0.210 348 L C 2.188 179.014 176.870 -0.072 0.000 1.073 348 L CA 1.939 56.727 54.840 -0.087 0.000 0.748 348 L CB -0.805 41.210 42.059 -0.074 0.000 0.891 348 L HN 0.228 nan 8.230 nan 0.000 0.431 349 D N -0.668 119.698 120.400 -0.057 0.000 2.097 349 D HA -0.219 4.410 4.640 -0.019 0.000 0.195 349 D C 2.184 178.464 176.300 -0.034 0.000 0.989 349 D CA 1.115 55.090 54.000 -0.041 0.000 0.827 349 D CB 0.148 40.928 40.800 -0.033 0.000 0.966 349 D HN 0.154 nan 8.370 nan 0.000 0.456 350 K N 0.501 120.880 120.400 -0.036 0.000 2.044 350 K HA -0.115 4.193 4.320 -0.019 0.000 0.210 350 K C 2.058 178.647 176.600 -0.018 0.000 1.049 350 K CA 0.994 57.266 56.287 -0.026 0.000 0.927 350 K CB -0.627 31.857 32.500 -0.027 0.000 0.713 350 K HN -0.022 nan 8.250 nan 0.000 0.443 351 V N 0.860 120.755 119.914 -0.031 0.000 2.332 351 V HA -0.235 3.874 4.120 -0.019 0.000 0.248 351 V C 2.189 178.285 176.094 0.004 0.000 1.055 351 V CA 1.871 64.159 62.300 -0.021 0.000 1.038 351 V CB -0.426 31.361 31.823 -0.059 0.000 0.651 351 V HN 0.292 nan 8.190 nan 0.000 0.450 352 L N -0.490 120.717 121.223 -0.027 0.000 2.465 352 L HA -0.104 4.225 4.340 -0.019 0.000 0.224 352 L C 2.389 179.285 176.870 0.043 0.000 1.145 352 L CA 0.935 55.774 54.840 -0.002 0.000 0.834 352 L CB -0.491 41.542 42.059 -0.044 0.000 0.944 352 L HN 0.412 nan 8.230 nan 0.000 0.451 353 E N -0.088 120.128 120.200 0.026 0.000 2.047 353 E HA -0.159 4.180 4.350 -0.019 0.000 0.191 353 E C 1.887 178.507 176.600 0.034 0.000 0.987 353 E CA 1.650 58.063 56.400 0.022 0.000 0.799 353 E CB 0.031 29.736 29.700 0.008 0.000 0.752 353 E HN 0.469 nan 8.360 nan 0.000 0.449 354 S N -0.178 115.548 115.700 0.044 0.000 2.557 354 S HA 0.053 4.512 4.470 -0.019 0.000 0.223 354 S C 0.561 175.194 174.600 0.055 0.000 0.969 354 S CA -0.438 57.784 58.200 0.036 0.000 0.927 354 S CB -0.048 63.165 63.200 0.021 0.000 0.806 354 S HN 0.233 nan 8.310 nan 0.000 0.489 355 H N 0.000 119.061 119.070 -0.015 0.000 2.539 355 H HA 0.000 4.545 4.556 -0.019 0.000 0.296 355 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 355 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 355 H HN 0.000 nan 8.280 nan 0.000 0.496