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 2q7o_1_E DATA FIRST_RESID 1 DATA SEQUENCE MENGYTYEDY KNTAEWLLSH TKHRPQVAII CGSGLGGLTD KLTQAQIFDY DATA SEQUENCE SEIPNFPRST VPGHAGRLVF GFLNGRACVM MQGRFHMYEG YPLWKVTFPV DATA SEQUENCE RVFHLLGVDT LVVTNAAGGL NPKFEVGDIM LIRDHINLPG FSGQNPLRGP DATA SEQUENCE NDERFGDRFP AMSDAYDRTM RQRALSTWKQ MGEQRELQEG TYVMVAGPSF DATA SEQUENCE ETVAECRVLQ KLGADAVGMS TVPEVIVARH CGLRVFGFSL ITNKVIMDYE DATA SEQUENCE SLEKANHEEV LAAGKQAAQK LEQFVSILMA SIPL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.091 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 E N 1.767 121.874 120.200 -0.155 0.000 2.045 2 E HA 0.257 4.608 4.350 0.002 0.000 0.195 2 E C -0.287 175.971 176.600 -0.568 0.000 0.953 2 E CA 1.440 57.661 56.400 -0.297 0.000 0.859 2 E CB 0.213 29.749 29.700 -0.273 0.000 0.854 2 E HN 0.630 nan 8.360 nan 0.000 0.471 3 N N -0.828 117.135 118.700 -1.228 0.000 3.596 3 N HA -0.103 4.638 4.740 0.002 0.000 0.265 3 N C 0.248 174.934 175.510 -1.373 0.000 1.939 3 N CA 0.872 52.807 53.050 -1.859 0.000 2.197 3 N CB -1.007 37.012 38.487 -0.780 0.000 0.622 3 N HN 0.269 nan 8.380 nan 0.000 0.510 4 G N 2.134 109.701 108.800 -2.056 0.000 2.813 4 G HA2 0.065 4.026 3.960 0.002 0.000 0.209 4 G HA3 0.065 4.026 3.960 0.002 0.000 0.209 4 G C 0.135 174.670 174.900 -0.608 0.000 1.150 4 G CA 0.317 44.824 45.100 -0.989 0.000 0.785 4 G HN 0.543 nan 8.290 nan 0.000 0.535 5 Y N 1.448 121.527 120.300 -0.367 0.000 2.323 5 Y HA 0.424 4.975 4.550 0.002 0.000 0.331 5 Y C 1.048 176.878 175.900 -0.116 0.000 1.092 5 Y CA -0.907 57.042 58.100 -0.252 0.000 1.150 5 Y CB 1.421 39.629 38.460 -0.420 0.000 1.200 5 Y HN -0.025 nan 8.280 nan 0.000 0.472 6 T N -1.441 113.184 114.554 0.118 0.000 2.881 6 T HA 0.090 4.441 4.350 0.002 0.000 0.278 6 T C 0.729 175.654 174.700 0.374 0.000 0.982 6 T CA -0.579 61.647 62.100 0.209 0.000 0.989 6 T CB 0.720 69.681 68.868 0.156 0.000 1.058 6 T HN 0.700 nan 8.240 nan 0.000 0.529 7 Y N 0.616 121.112 120.300 0.328 0.000 2.114 7 Y HA -0.193 4.358 4.550 0.002 0.000 0.282 7 Y C 2.610 178.709 175.900 0.332 0.000 1.165 7 Y CA 2.312 60.660 58.100 0.414 0.000 1.148 7 Y CB -0.317 38.244 38.460 0.169 0.000 0.972 7 Y HN 0.931 nan 8.280 nan 0.000 0.504 8 E N 0.126 120.564 120.200 0.397 0.000 2.086 8 E HA -0.292 4.059 4.350 0.002 0.000 0.205 8 E C 1.887 178.574 176.600 0.145 0.000 1.027 8 E CA 2.064 58.611 56.400 0.245 0.000 0.830 8 E CB -0.199 29.613 29.700 0.186 0.000 0.751 8 E HN 0.582 nan 8.360 nan 0.000 0.456 9 D N -0.726 119.738 120.400 0.107 0.000 2.123 9 D HA -0.202 4.439 4.640 0.002 0.000 0.196 9 D C 1.880 178.196 176.300 0.026 0.000 0.992 9 D CA 1.297 55.321 54.000 0.040 0.000 0.833 9 D CB -0.452 40.360 40.800 0.019 0.000 0.954 9 D HN 0.356 nan 8.370 nan 0.000 0.455 10 Y N 1.415 121.744 120.300 0.050 0.000 2.049 10 Y HA -0.257 4.293 4.550 0.002 0.000 0.277 10 Y C 2.730 178.588 175.900 -0.070 0.000 1.143 10 Y CA 1.660 59.726 58.100 -0.057 0.000 1.115 10 Y CB -0.338 38.051 38.460 -0.117 0.000 0.975 10 Y HN -0.126 nan 8.280 nan 0.000 0.487 11 K N 0.464 120.896 120.400 0.054 0.000 2.034 11 K HA -0.272 4.049 4.320 0.002 0.000 0.214 11 K C 1.726 178.392 176.600 0.110 0.000 1.051 11 K CA 2.154 58.470 56.287 0.048 0.000 0.931 11 K CB -0.295 32.244 32.500 0.064 0.000 0.715 11 K HN 0.234 nan 8.250 nan 0.000 0.446 12 N N -0.016 118.754 118.700 0.117 0.000 2.192 12 N HA -0.141 4.600 4.740 0.002 0.000 0.188 12 N C 1.670 177.270 175.510 0.151 0.000 1.013 12 N CA 1.910 55.037 53.050 0.130 0.000 0.863 12 N CB -0.670 37.880 38.487 0.105 0.000 0.990 12 N HN 0.357 nan 8.380 nan 0.000 0.430 13 T N 0.881 115.516 114.554 0.136 0.000 2.857 13 T HA 0.052 4.403 4.350 0.002 0.000 0.266 13 T C 1.996 176.824 174.700 0.215 0.000 1.048 13 T CA 1.038 63.230 62.100 0.153 0.000 1.139 13 T CB -0.205 68.781 68.868 0.197 0.000 0.874 13 T HN 0.337 nan 8.240 nan 0.000 0.455 14 A N 2.142 125.066 122.820 0.173 0.000 1.834 14 A HA -0.169 4.152 4.320 0.002 0.000 0.216 14 A C 2.177 179.874 177.584 0.188 0.000 1.203 14 A CA 1.702 53.841 52.037 0.171 0.000 0.621 14 A CB -0.773 18.301 19.000 0.124 0.000 0.841 14 A HN 0.537 nan 8.150 nan 0.000 0.446 15 E N -1.690 118.613 120.200 0.171 0.000 2.097 15 E HA -0.289 4.062 4.350 0.002 0.000 0.196 15 E C 1.758 178.472 176.600 0.189 0.000 1.000 15 E CA 1.451 57.944 56.400 0.156 0.000 0.804 15 E CB -0.309 29.477 29.700 0.143 0.000 0.740 15 E HN 0.802 nan 8.360 nan 0.000 0.454 16 W N 1.620 122.934 121.300 0.024 0.000 2.315 16 W HA -0.249 4.412 4.660 0.002 0.000 0.323 16 W C 1.972 178.442 176.519 -0.082 0.000 1.233 16 W CA 1.734 59.065 57.345 -0.024 0.000 1.267 16 W CB -0.525 28.875 29.460 -0.099 0.000 1.160 16 W HN -0.037 nan 8.180 nan 0.000 0.474 17 L N -0.088 121.253 121.223 0.195 0.000 2.046 17 L HA -0.195 4.146 4.340 0.002 0.000 0.208 17 L C 2.047 178.832 176.870 -0.141 0.000 1.077 17 L CA 0.643 55.419 54.840 -0.106 0.000 0.747 17 L CB -1.066 41.045 42.059 0.086 0.000 0.896 17 L HN -0.035 nan 8.230 nan 0.000 0.432 18 L N 0.159 121.387 121.223 0.008 0.000 2.949 18 L HA -0.059 4.282 4.340 0.002 0.000 0.263 18 L C 0.817 177.683 176.870 -0.006 0.000 1.190 18 L CA 1.084 55.936 54.840 0.019 0.000 1.022 18 L CB -0.850 41.250 42.059 0.069 0.000 1.313 18 L HN 0.382 nan 8.230 nan 0.000 0.413 19 S N -2.919 112.755 115.700 -0.043 0.000 4.457 19 S HA 0.059 4.530 4.470 0.002 0.000 0.059 19 S C -0.124 174.569 174.600 0.156 0.000 0.860 19 S CA -0.476 57.712 58.200 -0.021 0.000 0.870 19 S CB -1.412 61.782 63.200 -0.009 0.000 0.644 19 S HN 0.423 nan 8.310 nan 0.000 0.777 20 H N 0.838 119.648 119.070 -0.434 0.000 2.575 20 H HA 0.584 5.141 4.556 0.002 0.000 0.256 20 H C -0.253 174.997 175.328 -0.129 0.000 1.162 20 H CA -0.130 55.743 56.048 -0.292 0.000 0.969 20 H CB 0.991 30.523 29.762 -0.384 0.000 1.796 20 H HN 0.335 nan 8.280 nan 0.000 0.607 21 T N 0.065 114.591 114.554 -0.048 0.000 2.937 21 T HA 0.185 4.536 4.350 0.002 0.000 0.297 21 T C 0.983 175.673 174.700 -0.016 0.000 0.991 21 T CA -0.575 61.477 62.100 -0.081 0.000 0.990 21 T CB 1.274 69.925 68.868 -0.361 0.000 0.991 21 T HN 0.011 nan 8.240 nan 0.000 0.440 22 K N 1.844 122.268 120.400 0.040 0.000 2.103 22 K HA 0.016 4.337 4.320 0.002 0.000 0.207 22 K C 0.975 177.567 176.600 -0.014 0.000 1.048 22 K CA 1.227 57.504 56.287 -0.017 0.000 0.930 22 K CB -0.109 32.336 32.500 -0.091 0.000 0.716 22 K HN 0.643 nan 8.250 nan 0.000 0.444 23 H N 0.481 119.521 119.070 -0.049 0.000 2.757 23 H HA 0.120 4.677 4.556 0.002 0.000 0.370 23 H C -0.157 175.196 175.328 0.042 0.000 1.172 23 H CA 0.229 56.270 56.048 -0.012 0.000 1.426 23 H CB 0.669 30.439 29.762 0.013 0.000 1.438 23 H HN -0.119 nan 8.280 nan 0.000 0.612 24 R N 2.195 122.800 120.500 0.175 0.000 2.575 24 R HA 0.281 4.622 4.340 0.002 0.000 0.292 24 R C -2.659 173.710 176.300 0.115 0.000 1.246 24 R CA -1.972 54.213 56.100 0.141 0.000 0.973 24 R CB 1.012 31.366 30.300 0.089 0.000 1.187 24 R HN 0.526 nan 8.270 nan 0.000 0.478 25 P HA 0.353 nan 4.420 nan 0.000 0.283 25 P C -0.123 177.181 177.300 0.007 0.000 1.278 25 P CA -0.529 62.586 63.100 0.025 0.000 0.834 25 P CB 1.527 33.186 31.700 -0.070 0.000 1.150 26 Q N -0.386 119.406 119.800 -0.012 0.000 2.404 26 Q HA 0.190 4.531 4.340 0.002 0.000 0.262 26 Q C -0.688 175.299 176.000 -0.022 0.000 0.846 26 Q CA 0.315 56.119 55.803 0.001 0.000 0.978 26 Q CB 0.745 29.500 28.738 0.028 0.000 1.156 26 Q HN 0.219 nan 8.270 nan 0.000 0.548 27 V N 1.722 121.605 119.914 -0.051 0.000 2.555 27 V HA 0.765 4.886 4.120 0.002 0.000 0.302 27 V C -0.557 175.431 176.094 -0.178 0.000 1.038 27 V CA -0.577 61.683 62.300 -0.067 0.000 0.887 27 V CB 1.465 33.272 31.823 -0.026 0.000 0.991 27 V HN 0.309 nan 8.190 nan 0.000 0.434 28 A N 5.506 128.201 122.820 -0.209 0.000 2.318 28 A HA 0.910 5.231 4.320 0.002 0.000 0.324 28 A C -0.784 176.681 177.584 -0.197 0.000 1.170 28 A CA -0.507 51.292 52.037 -0.397 0.000 0.810 28 A CB 0.710 19.331 19.000 -0.632 0.000 1.198 28 A HN 0.751 nan 8.150 nan 0.000 0.484 29 I N 1.944 122.403 120.570 -0.185 0.000 2.693 29 I HA 0.522 4.693 4.170 0.002 0.000 0.303 29 I C -0.703 175.391 176.117 -0.037 0.000 1.025 29 I CA -0.583 60.682 61.300 -0.058 0.000 1.086 29 I CB 2.041 40.031 38.000 -0.018 0.000 1.268 29 I HN 0.480 nan 8.210 nan 0.000 0.440 30 I N 4.228 124.790 120.570 -0.014 0.000 2.512 30 I HA 0.356 4.527 4.170 0.002 0.000 0.287 30 I C -0.979 175.109 176.117 -0.048 0.000 1.069 30 I CA -0.430 60.867 61.300 -0.003 0.000 1.056 30 I CB 1.846 39.845 38.000 -0.001 0.000 1.229 30 I HN 0.577 nan 8.210 nan 0.000 0.429 31 C N 3.350 122.635 119.300 -0.025 0.000 2.435 31 C HA 0.960 5.421 4.460 0.002 0.000 0.333 31 C C 1.145 176.121 174.990 -0.023 0.000 1.202 31 C CA -0.019 58.978 59.018 -0.035 0.000 1.830 31 C CB 0.807 28.548 27.740 0.002 0.000 2.326 31 C HN 1.112 nan 8.230 nan 0.000 0.507 32 G N 0.925 109.713 108.800 -0.020 0.000 3.611 32 G HA2 -0.146 3.815 3.960 0.002 0.000 0.217 32 G HA3 -0.146 3.815 3.960 0.002 0.000 0.217 32 G C 1.178 176.087 174.900 0.015 0.000 1.023 32 G CA 0.712 45.794 45.100 -0.030 0.000 0.887 32 G HN 0.864 nan 8.290 nan 0.000 0.420 33 S N 1.172 116.907 115.700 0.057 0.000 2.353 33 S HA 0.106 4.577 4.470 0.002 0.000 0.222 33 S C 2.256 176.876 174.600 0.034 0.000 1.035 33 S CA 1.949 60.180 58.200 0.053 0.000 1.025 33 S CB -1.190 62.057 63.200 0.077 0.000 0.902 33 S HN 1.535 nan 8.310 nan 0.000 0.440 34 G N 1.406 110.225 108.800 0.031 0.000 3.311 34 G HA2 0.151 4.112 3.960 0.002 0.000 0.207 34 G HA3 0.151 4.112 3.960 0.002 0.000 0.207 34 G C 0.524 175.447 174.900 0.039 0.000 1.195 34 G CA 0.400 45.515 45.100 0.026 0.000 1.429 34 G HN 0.643 nan 8.290 nan 0.000 0.523 35 L N -0.680 120.568 121.223 0.041 0.000 2.872 35 L HA 0.454 4.795 4.340 0.002 0.000 0.245 35 L C 2.003 178.902 176.870 0.048 0.000 1.211 35 L CA 0.431 55.307 54.840 0.060 0.000 1.013 35 L CB 0.049 42.151 42.059 0.072 0.000 1.326 35 L HN 0.093 nan 8.230 nan 0.000 0.525 36 G N 0.332 109.153 108.800 0.035 0.000 2.491 36 G HA2 -0.306 3.655 3.960 0.002 0.000 0.218 36 G HA3 -0.306 3.655 3.960 0.002 0.000 0.218 36 G C 1.377 176.293 174.900 0.027 0.000 1.180 36 G CA 0.701 45.816 45.100 0.025 0.000 0.774 36 G HN 0.554 nan 8.290 nan 0.000 0.562 37 G N 0.588 109.407 108.800 0.031 0.000 2.499 37 G HA2 -0.200 3.761 3.960 0.002 0.000 0.221 37 G HA3 -0.200 3.761 3.960 0.002 0.000 0.221 37 G C 1.676 176.600 174.900 0.039 0.000 1.109 37 G CA 0.985 46.104 45.100 0.032 0.000 0.749 37 G HN 0.361 nan 8.290 nan 0.000 0.568 38 L N 2.097 123.350 121.223 0.049 0.000 2.054 38 L HA -0.254 4.087 4.340 0.002 0.000 0.220 38 L C 3.249 180.145 176.870 0.042 0.000 1.081 38 L CA 2.833 57.706 54.840 0.056 0.000 0.780 38 L CB -1.435 40.662 42.059 0.062 0.000 0.893 38 L HN 0.502 nan 8.230 nan 0.000 0.438 39 T N -4.067 110.504 114.554 0.029 0.000 2.714 39 T HA -0.294 4.057 4.350 0.002 0.000 0.268 39 T C 1.686 176.402 174.700 0.027 0.000 1.036 39 T CA 1.532 63.645 62.100 0.020 0.000 1.148 39 T CB -0.735 68.139 68.868 0.009 0.000 0.856 39 T HN 0.382 nan 8.240 nan 0.000 0.462 40 D N 1.757 122.175 120.400 0.030 0.000 2.087 40 D HA -0.076 4.565 4.640 0.002 0.000 0.192 40 D C 2.177 178.502 176.300 0.042 0.000 0.993 40 D CA 1.303 55.322 54.000 0.032 0.000 0.828 40 D CB -0.220 40.599 40.800 0.031 0.000 0.968 40 D HN 0.530 nan 8.370 nan 0.000 0.448 41 K N 0.069 120.497 120.400 0.047 0.000 2.442 41 K HA -0.029 4.292 4.320 0.002 0.000 0.198 41 K C 0.899 177.540 176.600 0.068 0.000 1.044 41 K CA 0.002 56.322 56.287 0.055 0.000 0.948 41 K CB 0.072 32.607 32.500 0.058 0.000 0.762 41 K HN 0.150 nan 8.250 nan 0.000 0.472 42 L N 1.286 122.549 121.223 0.067 0.000 2.464 42 L HA 0.031 4.372 4.340 0.002 0.000 0.264 42 L C 0.548 177.483 176.870 0.107 0.000 1.199 42 L CA 0.199 55.091 54.840 0.087 0.000 0.818 42 L CB 0.799 42.891 42.059 0.055 0.000 1.102 42 L HN 0.136 nan 8.230 nan 0.000 0.473 43 T N -1.421 113.235 114.554 0.170 0.000 2.916 43 T HA 0.374 4.725 4.350 0.002 0.000 0.305 43 T C -0.550 174.316 174.700 0.276 0.000 1.119 43 T CA -0.798 61.408 62.100 0.177 0.000 1.008 43 T CB 1.859 70.815 68.868 0.148 0.000 1.129 43 T HN 0.601 nan 8.240 nan 0.000 0.480 44 Q N -0.870 119.061 119.800 0.220 0.000 2.504 44 Q HA -0.149 4.192 4.340 0.002 0.000 0.274 44 Q C 0.210 176.346 176.000 0.226 0.000 1.103 44 Q CA 0.567 56.529 55.803 0.266 0.000 0.962 44 Q CB -1.941 27.062 28.738 0.441 0.000 1.322 44 Q HN 1.226 nan 8.270 nan 0.000 0.500 45 A N 1.172 124.060 122.820 0.114 0.000 2.492 45 A HA 0.280 4.601 4.320 0.002 0.000 0.254 45 A C 0.203 177.779 177.584 -0.013 0.000 1.091 45 A CA 0.339 52.393 52.037 0.029 0.000 0.768 45 A CB 0.472 19.486 19.000 0.023 0.000 1.028 45 A HN 0.321 nan 8.150 nan 0.000 0.498 46 Q N 2.430 122.178 119.800 -0.086 0.000 2.333 46 Q HA 0.588 4.929 4.340 0.002 0.000 0.265 46 Q C -1.025 174.889 176.000 -0.142 0.000 0.989 46 Q CA -0.373 55.341 55.803 -0.148 0.000 0.842 46 Q CB 1.003 29.620 28.738 -0.201 0.000 1.262 46 Q HN 0.767 nan 8.270 nan 0.000 0.451 47 I N 3.365 123.795 120.570 -0.233 0.000 2.566 47 I HA 0.453 4.624 4.170 0.002 0.000 0.303 47 I C -0.728 175.144 176.117 -0.408 0.000 0.983 47 I CA -0.605 60.599 61.300 -0.161 0.000 1.235 47 I CB 0.950 38.887 38.000 -0.105 0.000 1.386 47 I HN 0.554 nan 8.210 nan 0.000 0.494 48 F N 1.433 121.409 119.950 0.042 0.000 2.601 48 F HA 0.328 4.856 4.527 0.002 0.000 0.309 48 F C -0.312 175.449 175.800 -0.064 0.000 1.089 48 F CA -1.026 56.996 58.000 0.038 0.000 0.940 48 F CB 1.513 40.581 39.000 0.113 0.000 1.273 48 F HN 0.317 nan 8.300 nan 0.000 0.450 49 D N 1.699 122.188 120.400 0.149 0.000 2.256 49 D HA 0.092 4.733 4.640 0.002 0.000 0.250 49 D C 0.725 177.041 176.300 0.026 0.000 1.093 49 D CA -0.021 53.981 54.000 0.004 0.000 0.882 49 D CB 1.187 42.015 40.800 0.047 0.000 1.185 49 D HN 0.647 nan 8.370 nan 0.000 0.437 50 Y N 1.053 121.366 120.300 0.022 0.000 2.151 50 Y HA -0.304 4.247 4.550 0.002 0.000 0.284 50 Y C 2.824 178.713 175.900 -0.019 0.000 1.166 50 Y CA 1.063 59.120 58.100 -0.071 0.000 1.163 50 Y CB -0.050 38.573 38.460 0.270 0.000 0.974 50 Y HN 0.406 nan 8.280 nan 0.000 0.511 51 S N 0.573 116.400 115.700 0.212 0.000 2.420 51 S HA -0.263 4.208 4.470 0.002 0.000 0.237 51 S C 1.390 176.025 174.600 0.060 0.000 1.023 51 S CA 1.648 59.931 58.200 0.138 0.000 0.991 51 S CB -0.549 62.728 63.200 0.128 0.000 0.792 51 S HN 0.769 nan 8.310 nan 0.000 0.488 52 E N 0.418 120.643 120.200 0.041 0.000 2.476 52 E HA 0.253 4.604 4.350 0.002 0.000 0.199 52 E C 0.055 176.491 176.600 -0.273 0.000 1.021 52 E CA -0.341 56.055 56.400 -0.007 0.000 0.907 52 E CB -0.220 29.568 29.700 0.147 0.000 0.974 52 E HN 0.582 nan 8.360 nan 0.000 0.489 53 I N 3.280 123.659 120.570 -0.319 0.000 2.396 53 I HA 0.192 4.363 4.170 0.002 0.000 0.289 53 I C -2.196 173.636 176.117 -0.475 0.000 1.056 53 I CA -2.560 58.340 61.300 -0.667 0.000 1.365 53 I CB 0.391 38.047 38.000 -0.572 0.000 1.407 53 I HN -0.237 nan 8.210 nan 0.000 0.509 54 P HA -0.085 nan 4.420 nan 0.000 0.259 54 P C -0.034 177.215 177.300 -0.085 0.000 1.163 54 P CA 0.762 63.624 63.100 -0.398 0.000 0.760 54 P CB 0.161 31.556 31.700 -0.508 0.000 0.762 55 N N -0.323 118.340 118.700 -0.061 0.000 2.965 55 N HA -0.200 4.541 4.740 0.002 0.000 0.232 55 N C -0.059 175.337 175.510 -0.190 0.000 0.913 55 N CA 0.841 53.830 53.050 -0.103 0.000 0.981 55 N CB -2.032 36.378 38.487 -0.128 0.000 1.077 55 N HN 0.312 nan 8.380 nan 0.000 0.589 56 F N 2.020 121.872 119.950 -0.164 0.000 2.553 56 F HA 0.165 4.693 4.527 0.002 0.000 0.356 56 F C -1.308 174.294 175.800 -0.329 0.000 1.142 56 F CA -1.439 56.472 58.000 -0.148 0.000 1.322 56 F CB -0.078 38.929 39.000 0.012 0.000 1.126 56 F HN -0.190 nan 8.300 nan 0.000 0.599 57 P HA -0.083 nan 4.420 nan 0.000 0.251 57 P C -0.745 176.379 177.300 -0.292 0.000 1.154 57 P CA 0.560 63.194 63.100 -0.777 0.000 0.805 57 P CB 0.103 30.595 31.700 -2.013 0.000 0.759 58 R N 2.355 122.805 120.500 -0.083 0.000 2.370 58 R HA 0.195 4.536 4.340 0.002 0.000 0.309 58 R C 1.210 177.637 176.300 0.211 0.000 1.059 58 R CA 0.154 56.304 56.100 0.084 0.000 0.981 58 R CB 0.202 30.525 30.300 0.038 0.000 0.972 58 R HN 0.487 nan 8.270 nan 0.000 0.437 59 S N 0.745 116.633 115.700 0.314 0.000 2.646 59 S HA 0.124 4.595 4.470 0.002 0.000 0.273 59 S C 1.237 175.922 174.600 0.142 0.000 1.168 59 S CA -0.225 58.185 58.200 0.352 0.000 1.013 59 S CB 1.260 64.707 63.200 0.411 0.000 1.098 59 S HN 0.579 nan 8.310 nan 0.000 0.544 60 T N -0.488 114.107 114.554 0.069 0.000 2.623 60 T HA -0.014 4.336 4.350 0.002 0.000 0.254 60 T C 0.771 175.451 174.700 -0.033 0.000 1.075 60 T CA 1.119 63.215 62.100 -0.007 0.000 1.177 60 T CB -0.692 68.149 68.868 -0.045 0.000 0.869 60 T HN 0.765 nan 8.240 nan 0.000 0.403 61 V N 4.892 124.734 119.914 -0.121 0.000 2.427 61 V HA 0.447 4.568 4.120 0.002 0.000 0.268 61 V C -2.579 173.482 176.094 -0.055 0.000 1.046 61 V CA -2.173 60.016 62.300 -0.184 0.000 0.970 61 V CB 0.874 32.425 31.823 -0.453 0.000 1.001 61 V HN 0.375 nan 8.190 nan 0.000 0.476 62 P HA 0.538 nan 4.420 nan 0.000 0.280 62 P C -0.104 177.315 177.300 0.198 0.000 1.386 62 P CA 0.369 63.565 63.100 0.161 0.000 0.899 62 P CB 0.600 32.383 31.700 0.139 0.000 1.098 63 G N 2.065 111.052 108.800 0.312 0.000 2.402 63 G HA2 0.356 4.317 3.960 0.002 0.000 0.301 63 G HA3 0.356 4.317 3.960 0.002 0.000 0.301 63 G C -0.699 174.370 174.900 0.283 0.000 1.615 63 G CA -0.461 44.894 45.100 0.425 0.000 0.889 63 G HN 0.389 nan 8.290 nan 0.000 0.647 64 H N -1.537 117.594 119.070 0.102 0.000 4.912 64 H HA -0.219 4.338 4.556 0.002 0.000 0.092 64 H C 1.087 176.524 175.328 0.182 0.000 0.587 64 H CA 2.762 58.882 56.048 0.120 0.000 1.168 64 H CB -1.278 28.548 29.762 0.107 0.000 0.574 64 H HN 1.886 nan 8.280 nan 0.000 0.652 65 A N 0.815 123.856 122.820 0.369 0.000 2.457 65 A HA 0.690 5.011 4.320 0.002 0.000 0.283 65 A C 1.015 178.874 177.584 0.458 0.000 1.166 65 A CA 0.113 52.406 52.037 0.427 0.000 0.740 65 A CB 1.142 20.527 19.000 0.641 0.000 1.181 65 A HN 0.540 nan 8.150 nan 0.000 0.446 66 G N 1.838 110.778 108.800 0.233 0.000 3.142 66 G HA2 0.438 4.399 3.960 0.002 0.000 0.178 66 G HA3 0.438 4.399 3.960 0.002 0.000 0.178 66 G C 0.353 174.797 174.900 -0.760 0.000 1.941 66 G CA -0.097 44.915 45.100 -0.147 0.000 0.902 66 G HN 0.914 nan 8.290 nan 0.000 0.517 67 R N -0.683 119.333 120.500 -0.807 0.000 2.686 67 R HA 0.630 4.971 4.340 0.002 0.000 0.283 67 R C -2.049 173.984 176.300 -0.445 0.000 0.978 67 R CA -0.892 54.822 56.100 -0.643 0.000 0.897 67 R CB 1.904 32.068 30.300 -0.226 0.000 1.192 67 R HN 0.306 nan 8.270 nan 0.000 0.457 68 L N 2.374 123.494 121.223 -0.171 0.000 2.265 68 L HA 0.367 4.708 4.340 0.002 0.000 0.289 68 L C -1.055 175.962 176.870 0.246 0.000 1.033 68 L CA -0.598 54.329 54.840 0.144 0.000 0.814 68 L CB 1.755 43.988 42.059 0.290 0.000 1.203 68 L HN 0.497 nan 8.230 nan 0.000 0.423 69 V N 5.539 125.517 119.914 0.107 0.000 2.459 69 V HA 0.465 4.586 4.120 0.002 0.000 0.295 69 V C -0.468 175.641 176.094 0.025 0.000 1.029 69 V CA -0.497 61.869 62.300 0.111 0.000 0.874 69 V CB 1.323 33.153 31.823 0.011 0.000 0.985 69 V HN 0.435 nan 8.190 nan 0.000 0.438 70 F N 2.581 122.459 119.950 -0.120 0.000 2.469 70 F HA 0.917 5.445 4.527 0.002 0.000 0.332 70 F C 0.797 176.291 175.800 -0.509 0.000 1.103 70 F CA -0.030 57.784 58.000 -0.311 0.000 0.979 70 F CB 2.094 40.835 39.000 -0.431 0.000 1.137 70 F HN 0.743 nan 8.300 nan 0.000 0.463 71 G N 1.317 109.953 108.800 -0.272 0.000 2.364 71 G HA2 0.467 4.428 3.960 0.002 0.000 0.286 71 G HA3 0.467 4.428 3.960 0.002 0.000 0.286 71 G C -2.248 172.492 174.900 -0.267 0.000 1.241 71 G CA -0.747 44.228 45.100 -0.208 0.000 0.887 71 G HN 0.208 nan 8.290 nan 0.000 0.484 72 F N -0.068 119.963 119.950 0.135 0.000 2.507 72 F HA 0.780 5.308 4.527 0.002 0.000 0.325 72 F C -0.236 175.600 175.800 0.060 0.000 1.116 72 F CA -0.709 57.349 58.000 0.098 0.000 0.930 72 F CB 2.293 41.348 39.000 0.091 0.000 1.146 72 F HN 0.382 nan 8.300 nan 0.000 0.447 73 L N 3.809 125.176 121.223 0.239 0.000 2.409 73 L HA 0.480 4.821 4.340 0.002 0.000 0.272 73 L C 0.141 177.089 176.870 0.131 0.000 0.980 73 L CA -0.429 54.498 54.840 0.144 0.000 0.826 73 L CB 1.415 43.528 42.059 0.090 0.000 1.268 73 L HN 0.653 nan 8.230 nan 0.000 0.407 74 N N 4.235 122.993 118.700 0.096 0.000 2.708 74 N HA -0.196 4.545 4.740 0.002 0.000 0.251 74 N C 0.692 176.236 175.510 0.058 0.000 1.017 74 N CA 1.501 54.586 53.050 0.058 0.000 0.742 74 N CB -0.872 37.636 38.487 0.035 0.000 0.943 74 N HN 1.374 nan 8.380 nan 0.000 0.539 75 G N -0.079 108.768 108.800 0.079 0.000 2.338 75 G HA2 -0.296 3.665 3.960 0.002 0.000 0.296 75 G HA3 -0.296 3.665 3.960 0.002 0.000 0.296 75 G C -0.415 174.558 174.900 0.122 0.000 1.040 75 G CA 0.589 45.718 45.100 0.049 0.000 1.004 75 G HN 0.541 nan 8.290 nan 0.000 0.509 76 R N -0.777 119.858 120.500 0.224 0.000 2.673 76 R HA 0.695 5.036 4.340 0.002 0.000 0.281 76 R C 0.098 176.577 176.300 0.298 0.000 0.991 76 R CA -0.305 55.924 56.100 0.215 0.000 0.896 76 R CB 1.686 32.052 30.300 0.109 0.000 1.201 76 R HN 0.806 nan 8.270 nan 0.000 0.457 77 A N 2.363 125.322 122.820 0.230 0.000 2.438 77 A HA 0.374 4.695 4.320 0.002 0.000 0.280 77 A C 0.144 177.694 177.584 -0.056 0.000 1.160 77 A CA -0.139 51.901 52.037 0.004 0.000 0.821 77 A CB -0.314 18.710 19.000 0.039 0.000 1.101 77 A HN 0.703 nan 8.150 nan 0.000 0.515 78 C N 0.887 120.111 119.300 -0.127 0.000 2.656 78 C HA 0.893 5.354 4.460 0.002 0.000 0.404 78 C C 0.196 175.004 174.990 -0.302 0.000 1.423 78 C CA -0.339 58.580 59.018 -0.166 0.000 1.784 78 C CB 1.690 29.359 27.740 -0.117 0.000 2.093 78 C HN 0.856 nan 8.230 nan 0.000 0.492 79 V N 2.229 121.890 119.914 -0.422 0.000 2.882 79 V HA 0.657 4.778 4.120 0.002 0.000 0.295 79 V C -1.387 174.397 176.094 -0.517 0.000 1.273 79 V CA -0.295 61.592 62.300 -0.689 0.000 0.949 79 V CB 1.735 32.891 31.823 -1.111 0.000 1.071 79 V HN 0.994 nan 8.190 nan 0.000 0.432 80 M N 5.370 124.764 119.600 -0.343 0.000 2.501 80 M HA 0.716 5.197 4.480 0.002 0.000 0.293 80 M C -1.381 174.924 176.300 0.008 0.000 1.192 80 M CA -0.748 54.455 55.300 -0.162 0.000 0.886 80 M CB 2.589 35.133 32.600 -0.094 0.000 1.710 80 M HN 0.458 nan 8.290 nan 0.000 0.457 81 M N 2.792 122.459 119.600 0.111 0.000 2.063 81 M HA 0.288 4.769 4.480 0.002 0.000 0.348 81 M C -0.597 175.779 176.300 0.127 0.000 1.180 81 M CA -0.277 55.166 55.300 0.239 0.000 1.059 81 M CB 1.260 34.036 32.600 0.293 0.000 1.544 81 M HN 0.766 nan 8.290 nan 0.000 0.447 82 Q N 3.522 123.378 119.800 0.093 0.000 2.456 82 Q HA 0.532 4.873 4.340 0.002 0.000 0.234 82 Q C -0.188 175.832 176.000 0.034 0.000 1.061 82 Q CA 0.123 55.941 55.803 0.026 0.000 0.896 82 Q CB 0.705 29.431 28.738 -0.019 0.000 1.233 82 Q HN 0.865 nan 8.270 nan 0.000 0.506 83 G N 3.056 111.888 108.800 0.054 0.000 2.895 83 G HA2 -0.114 3.847 3.960 0.002 0.000 0.686 83 G HA3 -0.114 3.847 3.960 0.002 0.000 0.686 83 G C -1.037 173.858 174.900 -0.008 0.000 1.108 83 G CA -0.358 44.775 45.100 0.055 0.000 0.761 83 G HN 0.844 nan 8.290 nan 0.000 0.611 84 R N 0.618 121.042 120.500 -0.127 0.000 2.905 84 R HA 0.851 5.192 4.340 0.002 0.000 0.260 84 R C -0.857 175.146 176.300 -0.495 0.000 1.086 84 R CA -1.202 54.633 56.100 -0.441 0.000 0.978 84 R CB 1.138 31.286 30.300 -0.253 0.000 1.215 84 R HN 0.453 nan 8.270 nan 0.000 0.480 85 F N 0.458 120.354 119.950 -0.089 0.000 2.404 85 F HA 0.455 4.983 4.527 0.002 0.000 0.339 85 F C 0.669 176.455 175.800 -0.023 0.000 1.105 85 F CA -0.561 57.372 58.000 -0.111 0.000 1.087 85 F CB 1.249 39.942 39.000 -0.512 0.000 1.143 85 F HN 0.233 nan 8.300 nan 0.000 0.491 86 H N 2.527 121.553 119.070 -0.072 0.000 2.731 86 H HA 0.285 4.842 4.556 0.002 0.000 0.368 86 H C 0.676 175.857 175.328 -0.245 0.000 1.168 86 H CA -0.998 54.867 56.048 -0.305 0.000 1.181 86 H CB 2.534 31.772 29.762 -0.875 0.000 1.743 86 H HN 0.720 nan 8.280 nan 0.000 0.547 87 M N 1.342 120.891 119.600 -0.085 0.000 2.229 87 M HA -0.155 4.326 4.480 0.002 0.000 0.264 87 M C 1.678 177.949 176.300 -0.048 0.000 1.063 87 M CA 1.670 56.940 55.300 -0.049 0.000 1.114 87 M CB -0.065 32.527 32.600 -0.014 0.000 1.387 87 M HN 0.712 nan 8.290 nan 0.000 0.420 88 Y N -1.378 118.960 120.300 0.063 0.000 2.439 88 Y HA -0.004 4.547 4.550 0.002 0.000 0.292 88 Y C 1.519 177.398 175.900 -0.036 0.000 1.130 88 Y CA 0.721 58.816 58.100 -0.008 0.000 1.254 88 Y CB -1.050 37.388 38.460 -0.037 0.000 1.000 88 Y HN 0.223 nan 8.280 nan 0.000 0.554 89 E N 0.757 120.819 120.200 -0.229 0.000 2.463 89 E HA 0.016 4.367 4.350 0.002 0.000 0.201 89 E C 1.708 178.171 176.600 -0.228 0.000 1.045 89 E CA 0.821 57.139 56.400 -0.136 0.000 0.872 89 E CB -0.378 29.272 29.700 -0.083 0.000 0.797 89 E HN 0.817 nan 8.360 nan 0.000 0.538 90 G N 0.027 108.728 108.800 -0.165 0.000 2.194 90 G HA2 -0.302 3.659 3.960 0.002 0.000 0.236 90 G HA3 -0.302 3.659 3.960 0.002 0.000 0.236 90 G C -0.140 174.603 174.900 -0.262 0.000 0.987 90 G CA -0.141 44.832 45.100 -0.212 0.000 0.635 90 G HN 0.306 nan 8.290 nan 0.000 0.520 91 Y N 2.891 123.079 120.300 -0.186 0.000 2.465 91 Y HA 0.374 4.925 4.550 0.002 0.000 0.331 91 Y C -0.975 174.729 175.900 -0.327 0.000 1.102 91 Y CA -1.230 56.696 58.100 -0.291 0.000 1.358 91 Y CB 0.704 39.001 38.460 -0.272 0.000 1.213 91 Y HN 0.098 nan 8.280 nan 0.000 0.525 92 P HA 0.028 nan 4.420 nan 0.000 0.274 92 P C 0.436 177.482 177.300 -0.422 0.000 1.260 92 P CA -0.151 62.723 63.100 -0.376 0.000 0.793 92 P CB 1.135 32.484 31.700 -0.585 0.000 1.048 93 L N -0.675 120.408 121.223 -0.234 0.000 2.240 93 L HA -0.032 4.309 4.340 0.002 0.000 0.211 93 L C 2.394 179.209 176.870 -0.091 0.000 1.106 93 L CA 0.916 55.681 54.840 -0.125 0.000 0.793 93 L CB -0.762 41.282 42.059 -0.025 0.000 0.927 93 L HN 0.543 nan 8.230 nan 0.000 0.446 94 W N 0.080 121.367 121.300 -0.021 0.000 2.800 94 W HA 0.007 4.668 4.660 0.002 0.000 0.249 94 W C 1.697 178.254 176.519 0.065 0.000 1.294 94 W CA -0.013 57.348 57.345 0.027 0.000 1.402 94 W CB -0.720 28.777 29.460 0.062 0.000 1.126 94 W HN 0.117 nan 8.180 nan 0.000 0.652 95 K N 1.237 121.243 120.400 -0.657 0.000 2.021 95 K HA -0.077 4.244 4.320 0.002 0.000 0.205 95 K C 2.208 178.581 176.600 -0.378 0.000 1.047 95 K CA 1.518 57.500 56.287 -0.509 0.000 0.943 95 K CB -0.410 31.645 32.500 -0.742 0.000 0.725 95 K HN -0.133 nan 8.250 nan 0.000 0.439 96 V N 1.491 121.227 119.914 -0.297 0.000 2.317 96 V HA -0.300 3.821 4.120 0.002 0.000 0.251 96 V C 2.360 178.393 176.094 -0.102 0.000 1.065 96 V CA 2.465 64.673 62.300 -0.154 0.000 1.049 96 V CB -0.863 30.891 31.823 -0.115 0.000 0.651 96 V HN 0.611 nan 8.190 nan 0.000 0.450 97 T N -3.171 111.319 114.554 -0.107 0.000 3.107 97 T HA 0.008 4.359 4.350 0.002 0.000 0.249 97 T C 1.502 176.111 174.700 -0.152 0.000 1.096 97 T CA 0.321 62.351 62.100 -0.116 0.000 1.012 97 T CB -0.327 68.488 68.868 -0.088 0.000 0.977 97 T HN 0.355 nan 8.240 nan 0.000 0.527 98 F N 3.994 123.768 119.950 -0.293 0.000 2.025 98 F HA 0.054 4.582 4.527 0.002 0.000 0.297 98 F C -1.033 174.465 175.800 -0.503 0.000 1.132 98 F CA 1.125 58.907 58.000 -0.363 0.000 1.191 98 F CB -1.457 37.208 39.000 -0.557 0.000 0.963 98 F HN 0.133 nan 8.300 nan 0.000 0.481 99 P HA -0.269 nan 4.420 nan 0.000 0.222 99 P C 2.141 178.698 177.300 -1.238 0.000 1.155 99 P CA 2.516 64.939 63.100 -1.129 0.000 0.890 99 P CB -0.297 30.957 31.700 -0.744 0.000 0.790 100 V N -1.046 118.415 119.914 -0.755 0.000 2.295 100 V HA -0.246 3.874 4.120 0.002 0.000 0.246 100 V C 2.576 178.431 176.094 -0.398 0.000 1.049 100 V CA 2.032 64.044 62.300 -0.480 0.000 1.024 100 V CB -0.874 30.803 31.823 -0.243 0.000 0.648 100 V HN -0.015 nan 8.190 nan 0.000 0.447 101 R N 0.048 120.252 120.500 -0.494 0.000 2.115 101 R HA -0.120 4.221 4.340 0.002 0.000 0.230 101 R C 2.172 178.252 176.300 -0.367 0.000 1.111 101 R CA 1.527 57.295 56.100 -0.552 0.000 0.976 101 R CB -0.571 29.109 30.300 -1.033 0.000 0.870 101 R HN 0.623 nan 8.270 nan 0.000 0.445 102 V N -2.020 117.565 119.914 -0.548 0.000 2.358 102 V HA -0.169 3.952 4.120 0.002 0.000 0.246 102 V C 1.786 177.892 176.094 0.021 0.000 1.047 102 V CA 1.420 63.556 62.300 -0.274 0.000 1.035 102 V CB -0.801 30.846 31.823 -0.294 0.000 0.658 102 V HN 0.019 nan 8.190 nan 0.000 0.452 103 F N 2.085 122.000 119.950 -0.059 0.000 2.087 103 F HA -0.157 4.370 4.527 0.002 0.000 0.299 103 F C 2.575 178.403 175.800 0.046 0.000 1.100 103 F CA 2.040 60.039 58.000 -0.003 0.000 1.226 103 F CB -1.727 37.258 39.000 -0.025 0.000 0.983 103 F HN 0.508 nan 8.300 nan 0.000 0.479 104 H N -0.306 118.858 119.070 0.157 0.000 2.421 104 H HA -0.069 4.488 4.556 0.002 0.000 0.298 104 H C 2.098 177.486 175.328 0.100 0.000 1.087 104 H CA 1.505 57.617 56.048 0.106 0.000 1.330 104 H CB -0.282 29.528 29.762 0.079 0.000 1.388 104 H HN 0.232 nan 8.280 nan 0.000 0.526 105 L N -0.138 121.160 121.223 0.125 0.000 2.201 105 L HA -0.104 4.237 4.340 0.002 0.000 0.212 105 L C 1.607 178.484 176.870 0.012 0.000 1.105 105 L CA 0.351 55.207 54.840 0.026 0.000 0.775 105 L CB -0.204 41.910 42.059 0.092 0.000 0.913 105 L HN 0.366 nan 8.230 nan 0.000 0.440 106 L N 0.059 121.332 121.223 0.083 0.000 2.549 106 L HA -0.003 4.338 4.340 0.002 0.000 0.229 106 L C 1.710 178.607 176.870 0.044 0.000 1.158 106 L CA 1.425 56.329 54.840 0.108 0.000 0.842 106 L CB -1.105 41.071 42.059 0.195 0.000 0.952 106 L HN 0.429 nan 8.230 nan 0.000 0.452 107 G N -1.527 107.252 108.800 -0.035 0.000 2.159 107 G HA2 -0.265 3.696 3.960 0.002 0.000 0.256 107 G HA3 -0.265 3.696 3.960 0.002 0.000 0.256 107 G C 0.570 175.461 174.900 -0.016 0.000 0.977 107 G CA 0.278 45.342 45.100 -0.060 0.000 0.652 107 G HN 0.158 nan 8.290 nan 0.000 0.531 108 V N 1.703 121.625 119.914 0.013 0.000 2.928 108 V HA 0.335 4.456 4.120 0.002 0.000 0.307 108 V C 1.250 177.363 176.094 0.033 0.000 1.105 108 V CA 1.761 64.065 62.300 0.007 0.000 1.223 108 V CB 1.329 33.140 31.823 -0.020 0.000 0.930 108 V HN 0.657 nan 8.190 nan 0.000 0.499 109 D N 0.718 121.137 120.400 0.032 0.000 2.562 109 D HA 0.124 4.765 4.640 0.002 0.000 0.246 109 D C 0.061 176.394 176.300 0.055 0.000 1.347 109 D CA -0.083 53.951 54.000 0.057 0.000 0.800 109 D CB 0.518 41.344 40.800 0.044 0.000 1.111 109 D HN 0.460 nan 8.370 nan 0.000 0.508 110 T N 0.679 115.259 114.554 0.043 0.000 2.893 110 T HA 0.591 4.942 4.350 0.002 0.000 0.293 110 T C -1.464 173.266 174.700 0.050 0.000 1.027 110 T CA -0.660 61.474 62.100 0.056 0.000 0.988 110 T CB 2.111 71.011 68.868 0.054 0.000 1.043 110 T HN 0.154 nan 8.240 nan 0.000 0.461 111 L N 3.796 125.063 121.223 0.074 0.000 2.385 111 L HA 0.910 5.251 4.340 0.002 0.000 0.273 111 L C -1.083 175.851 176.870 0.107 0.000 0.990 111 L CA -0.765 54.116 54.840 0.067 0.000 0.821 111 L CB 1.755 43.856 42.059 0.071 0.000 1.279 111 L HN 0.485 nan 8.230 nan 0.000 0.412 112 V N 6.387 126.359 119.914 0.096 0.000 2.540 112 V HA 0.911 5.032 4.120 0.002 0.000 0.302 112 V C -1.312 174.791 176.094 0.015 0.000 1.035 112 V CA -0.016 62.360 62.300 0.126 0.000 0.873 112 V CB 1.990 33.984 31.823 0.286 0.000 0.992 112 V HN 0.997 nan 8.190 nan 0.000 0.428 113 V N 3.190 123.052 119.914 -0.086 0.000 2.876 113 V HA 1.023 5.144 4.120 0.002 0.000 0.312 113 V C -0.320 175.544 176.094 -0.383 0.000 1.085 113 V CA 0.362 62.557 62.300 -0.174 0.000 0.945 113 V CB 1.590 33.321 31.823 -0.154 0.000 1.017 113 V HN 1.435 nan 8.190 nan 0.000 0.428 114 T N 0.648 114.939 114.554 -0.439 0.000 2.838 114 T HA 0.772 5.123 4.350 0.002 0.000 0.292 114 T C -0.915 173.502 174.700 -0.471 0.000 1.113 114 T CA -0.196 61.445 62.100 -0.766 0.000 1.008 114 T CB 2.175 70.555 68.868 -0.815 0.000 1.259 114 T HN 1.850 nan 8.240 nan 0.000 0.520 115 N N -0.460 117.979 118.700 -0.434 0.000 4.104 115 N HA 0.432 5.173 4.740 0.002 0.000 0.214 115 N C -1.193 174.265 175.510 -0.087 0.000 1.270 115 N CA -1.003 51.926 53.050 -0.202 0.000 0.894 115 N CB 1.176 39.547 38.487 -0.194 0.000 1.495 115 N HN 1.032 nan 8.380 nan 0.000 0.506 116 A N 0.269 123.105 122.820 0.027 0.000 2.252 116 A HA 0.952 5.273 4.320 0.002 0.000 0.305 116 A C -0.181 177.495 177.584 0.154 0.000 1.097 116 A CA 0.182 52.269 52.037 0.083 0.000 0.849 116 A CB 0.826 19.884 19.000 0.097 0.000 1.142 116 A HN 1.352 nan 8.150 nan 0.000 0.499 117 A N -0.664 122.249 122.820 0.155 0.000 2.599 117 A HA 0.656 4.977 4.320 0.002 0.000 0.294 117 A C -0.064 177.595 177.584 0.125 0.000 1.055 117 A CA -0.019 52.120 52.037 0.170 0.000 0.683 117 A CB 0.395 19.532 19.000 0.228 0.000 1.278 117 A HN 2.063 nan 8.150 nan 0.000 0.412 118 G N -0.180 108.677 108.800 0.095 0.000 2.476 118 G HA2 0.579 4.540 3.960 0.002 0.000 0.269 118 G HA3 0.579 4.540 3.960 0.002 0.000 0.269 118 G C 0.325 175.250 174.900 0.041 0.000 1.195 118 G CA 0.171 45.309 45.100 0.064 0.000 0.843 118 G HN 1.459 nan 8.290 nan 0.000 0.545 119 G N -0.357 108.465 108.800 0.035 0.000 2.348 119 G HA2 0.473 4.433 3.960 0.002 0.000 0.312 119 G HA3 0.473 4.433 3.960 0.002 0.000 0.312 119 G C 0.512 175.358 174.900 -0.090 0.000 1.126 119 G CA -0.590 44.519 45.100 0.014 0.000 0.865 119 G HN 0.489 nan 8.290 nan 0.000 0.474 120 L N 1.612 122.718 121.223 -0.196 0.000 2.500 120 L HA 0.211 4.552 4.340 0.002 0.000 0.219 120 L C 1.188 177.902 176.870 -0.259 0.000 1.057 120 L CA -0.238 54.487 54.840 -0.191 0.000 0.854 120 L CB 0.111 42.067 42.059 -0.172 0.000 1.078 120 L HN 0.426 nan 8.230 nan 0.000 0.480 121 N N 1.975 120.387 118.700 -0.480 0.000 2.431 121 N HA 0.020 4.761 4.740 0.002 0.000 0.265 121 N C -1.703 173.618 175.510 -0.316 0.000 1.184 121 N CA -1.137 51.589 53.050 -0.539 0.000 0.943 121 N CB 1.498 39.272 38.487 -1.189 0.000 1.080 121 N HN -0.032 nan 8.380 nan 0.000 0.477 122 P HA -0.178 nan 4.420 nan 0.000 0.216 122 P C 1.188 178.496 177.300 0.014 0.000 1.150 122 P CA 0.931 63.997 63.100 -0.057 0.000 0.837 122 P CB 0.369 32.044 31.700 -0.042 0.000 0.786 123 K N -0.378 120.048 120.400 0.042 0.000 2.113 123 K HA -0.108 4.213 4.320 0.002 0.000 0.208 123 K C 0.915 177.673 176.600 0.264 0.000 1.047 123 K CA 0.766 57.138 56.287 0.142 0.000 0.928 123 K CB -0.707 31.900 32.500 0.178 0.000 0.716 123 K HN 0.006 nan 8.250 nan 0.000 0.446 124 F N 1.052 120.994 119.950 -0.014 0.000 2.532 124 F HA 0.110 4.638 4.527 0.001 0.000 0.323 124 F C 0.737 176.529 175.800 -0.013 0.000 1.234 124 F CA -0.221 57.769 58.000 -0.017 0.000 1.323 124 F CB 0.090 39.078 39.000 -0.021 0.000 1.183 124 F HN 0.003 nan 8.300 nan 0.000 0.589 125 E N -0.898 119.397 120.200 0.159 0.000 2.372 125 E HA 0.398 4.748 4.350 0.002 0.000 0.279 125 E C -1.615 175.016 176.600 0.052 0.000 0.946 125 E CA -0.823 55.626 56.400 0.083 0.000 0.769 125 E CB 2.238 31.968 29.700 0.049 0.000 1.230 125 E HN 0.396 nan 8.360 nan 0.000 0.442 126 V N 3.574 123.513 119.914 0.042 0.000 2.493 126 V HA 0.500 4.621 4.120 0.002 0.000 0.292 126 V C 0.763 176.869 176.094 0.019 0.000 1.016 126 V CA 2.042 64.361 62.300 0.030 0.000 1.097 126 V CB -0.114 31.720 31.823 0.019 0.000 0.947 126 V HN 0.937 nan 8.190 nan 0.000 0.479 127 G N 4.540 113.349 108.800 0.014 0.000 2.612 127 G HA2 -0.193 3.768 3.960 0.002 0.000 0.200 127 G HA3 -0.193 3.768 3.960 0.002 0.000 0.200 127 G C 0.018 174.905 174.900 -0.022 0.000 1.053 127 G CA 0.070 45.176 45.100 0.010 0.000 0.707 127 G HN 0.843 nan 8.290 nan 0.000 0.497 128 D N 0.580 120.946 120.400 -0.056 0.000 2.278 128 D HA 0.449 5.090 4.640 0.002 0.000 0.234 128 D C 0.739 176.913 176.300 -0.211 0.000 1.344 128 D CA 0.669 54.572 54.000 -0.162 0.000 0.892 128 D CB 0.491 41.132 40.800 -0.264 0.000 1.204 128 D HN 0.420 nan 8.370 nan 0.000 0.489 129 I N 0.583 120.931 120.570 -0.370 0.000 2.571 129 I HA 0.169 4.340 4.170 0.002 0.000 0.289 129 I C -0.756 175.112 176.117 -0.415 0.000 1.115 129 I CA -0.510 60.571 61.300 -0.366 0.000 1.045 129 I CB 1.757 39.383 38.000 -0.623 0.000 1.238 129 I HN 0.111 nan 8.210 nan 0.000 0.424 130 M N 7.375 126.847 119.600 -0.214 0.000 2.101 130 M HA 0.450 4.931 4.480 0.002 0.000 0.340 130 M C -1.037 175.227 176.300 -0.060 0.000 1.057 130 M CA -0.656 54.540 55.300 -0.174 0.000 0.984 130 M CB 1.077 33.687 32.600 0.016 0.000 1.560 130 M HN 0.495 nan 8.290 nan 0.000 0.435 131 L N 4.967 126.131 121.223 -0.099 0.000 2.483 131 L HA 0.150 4.491 4.340 0.002 0.000 0.275 131 L C -0.268 176.568 176.870 -0.057 0.000 1.220 131 L CA 0.173 55.003 54.840 -0.017 0.000 0.833 131 L CB 0.620 42.703 42.059 0.041 0.000 1.102 131 L HN 0.705 nan 8.230 nan 0.000 0.490 132 I N 3.069 123.544 120.570 -0.158 0.000 2.287 132 I HA 0.131 4.302 4.170 0.002 0.000 0.290 132 I C 1.213 177.043 176.117 -0.479 0.000 1.069 132 I CA -0.019 61.063 61.300 -0.364 0.000 1.237 132 I CB 1.041 38.692 38.000 -0.582 0.000 1.418 132 I HN 0.589 nan 8.210 nan 0.000 0.481 133 R N 3.168 123.511 120.500 -0.260 0.000 2.090 133 R HA -0.018 4.323 4.340 0.002 0.000 0.228 133 R C 0.124 176.307 176.300 -0.195 0.000 1.110 133 R CA 1.298 57.314 56.100 -0.140 0.000 0.973 133 R CB 0.315 30.599 30.300 -0.025 0.000 0.869 133 R HN 0.671 nan 8.270 nan 0.000 0.440 134 D N -1.811 118.404 120.400 -0.309 0.000 2.692 134 D HA 0.141 4.782 4.640 0.002 0.000 0.290 134 D C -1.739 174.522 176.300 -0.066 0.000 1.281 134 D CA -0.539 53.382 54.000 -0.132 0.000 0.804 134 D CB 1.169 41.964 40.800 -0.009 0.000 1.331 134 D HN 0.338 nan 8.370 nan 0.000 0.432 135 H N -0.645 118.510 119.070 0.141 0.000 2.851 135 H HA 0.638 5.195 4.556 0.002 0.000 0.372 135 H C -1.031 174.345 175.328 0.080 0.000 1.158 135 H CA -0.987 55.140 56.048 0.132 0.000 1.159 135 H CB 1.214 31.110 29.762 0.222 0.000 1.757 135 H HN 0.166 nan 8.280 nan 0.000 0.546 136 I N 2.674 123.378 120.570 0.225 0.000 2.304 136 I HA 0.009 4.180 4.170 0.002 0.000 0.291 136 I C 0.511 176.569 176.117 -0.099 0.000 1.018 136 I CA -0.306 61.033 61.300 0.064 0.000 1.260 136 I CB 0.927 38.927 38.000 -0.000 0.000 1.390 136 I HN 0.569 nan 8.210 nan 0.000 0.475 137 N N 6.779 125.326 118.700 -0.256 0.000 3.209 137 N HA 0.090 4.831 4.740 0.002 0.000 0.309 137 N C 0.992 176.182 175.510 -0.534 0.000 1.384 137 N CA -0.105 52.725 53.050 -0.366 0.000 1.173 137 N CB 0.161 38.461 38.487 -0.313 0.000 1.460 137 N HN 0.451 nan 8.380 nan 0.000 0.534 138 L N 1.607 122.559 121.223 -0.452 0.000 2.051 138 L HA -0.071 4.269 4.340 0.002 0.000 0.214 138 L C -0.617 176.131 176.870 -0.204 0.000 1.076 138 L CA 1.875 56.473 54.840 -0.402 0.000 0.758 138 L CB -1.471 40.484 42.059 -0.173 0.000 0.890 138 L HN 0.344 nan 8.230 nan 0.000 0.433 139 P HA -0.124 nan 4.420 nan 0.000 0.218 139 P C 1.572 178.849 177.300 -0.038 0.000 1.146 139 P CA 1.566 64.633 63.100 -0.055 0.000 0.813 139 P CB -0.195 31.474 31.700 -0.052 0.000 0.778 140 G N -1.351 107.384 108.800 -0.108 0.000 2.408 140 G HA2 -0.234 3.727 3.960 0.002 0.000 0.217 140 G HA3 -0.234 3.727 3.960 0.002 0.000 0.217 140 G C 1.130 176.095 174.900 0.109 0.000 1.150 140 G CA 0.183 45.261 45.100 -0.037 0.000 0.776 140 G HN 0.118 nan 8.290 nan 0.000 0.542 141 F N 1.804 121.771 119.950 0.028 0.000 2.250 141 F HA 0.003 4.531 4.527 0.001 0.000 0.301 141 F C 2.627 178.443 175.800 0.026 0.000 1.077 141 F CA 0.864 58.882 58.000 0.031 0.000 1.348 141 F CB -0.312 38.704 39.000 0.027 0.000 1.040 141 F HN 0.097 nan 8.300 nan 0.000 0.509 142 S N -1.699 114.130 115.700 0.215 0.000 2.540 142 S HA 0.413 4.884 4.470 0.002 0.000 0.218 142 S C 1.710 176.365 174.600 0.091 0.000 0.977 142 S CA 0.561 58.839 58.200 0.130 0.000 0.918 142 S CB 0.613 63.872 63.200 0.099 0.000 0.806 142 S HN 0.520 nan 8.310 nan 0.000 0.496 143 G N 0.940 109.794 108.800 0.089 0.000 2.624 143 G HA2 -0.128 3.833 3.960 0.002 0.000 0.190 143 G HA3 -0.128 3.833 3.960 0.002 0.000 0.190 143 G C -0.142 174.792 174.900 0.057 0.000 1.008 143 G CA -0.655 44.486 45.100 0.068 0.000 0.731 143 G HN 0.323 nan 8.290 nan 0.000 0.478 144 Q N 1.580 121.408 119.800 0.047 0.000 2.664 144 Q HA 0.294 4.635 4.340 0.002 0.000 0.223 144 Q C -0.612 175.399 176.000 0.018 0.000 1.298 144 Q CA 0.044 55.865 55.803 0.031 0.000 0.965 144 Q CB 0.507 29.254 28.738 0.015 0.000 1.510 144 Q HN 0.487 nan 8.270 nan 0.000 0.567 145 N N 2.587 121.305 118.700 0.030 0.000 2.352 145 N HA 0.254 4.995 4.740 0.002 0.000 0.291 145 N C -2.239 173.283 175.510 0.019 0.000 1.040 145 N CA -1.939 51.119 53.050 0.013 0.000 0.864 145 N CB 2.166 40.670 38.487 0.027 0.000 1.440 145 N HN -0.036 nan 8.380 nan 0.000 0.483 146 P HA -0.084 nan 4.420 nan 0.000 0.223 146 P C 1.259 178.557 177.300 -0.004 0.000 1.144 146 P CA 0.534 63.648 63.100 0.023 0.000 0.783 146 P CB 0.575 32.258 31.700 -0.029 0.000 0.771 147 L N -0.873 120.309 121.223 -0.068 0.000 2.307 147 L HA 0.117 4.458 4.340 0.002 0.000 0.211 147 L C 1.633 178.448 176.870 -0.091 0.000 1.099 147 L CA 0.195 54.944 54.840 -0.152 0.000 0.816 147 L CB -1.727 40.205 42.059 -0.213 0.000 0.952 147 L HN -0.012 nan 8.230 nan 0.000 0.455 148 R N 0.540 121.024 120.500 -0.026 0.000 2.705 148 R HA 0.281 4.622 4.340 0.002 0.000 0.264 148 R C 0.422 176.703 176.300 -0.031 0.000 0.988 148 R CA 1.107 57.203 56.100 -0.007 0.000 1.103 148 R CB 0.000 30.319 30.300 0.031 0.000 0.950 148 R HN 0.342 nan 8.270 nan 0.000 0.427 149 G N 2.586 111.363 108.800 -0.039 0.000 2.655 149 G HA2 -0.145 3.816 3.960 0.002 0.000 0.680 149 G HA3 -0.145 3.816 3.960 0.002 0.000 0.680 149 G C -2.628 172.233 174.900 -0.065 0.000 1.302 149 G CA -0.644 44.416 45.100 -0.067 0.000 0.872 149 G HN 0.633 nan 8.290 nan 0.000 0.540 150 P HA 0.292 nan 4.420 nan 0.000 0.271 150 P C -0.034 177.245 177.300 -0.035 0.000 1.226 150 P CA -0.149 62.921 63.100 -0.049 0.000 0.765 150 P CB 0.577 32.253 31.700 -0.040 0.000 0.835 151 N N 2.350 121.026 118.700 -0.040 0.000 2.497 151 N HA 0.038 4.779 4.740 0.002 0.000 0.271 151 N C -0.506 175.044 175.510 0.066 0.000 1.142 151 N CA -0.111 52.940 53.050 0.000 0.000 0.965 151 N CB 0.356 38.826 38.487 -0.029 0.000 1.077 151 N HN 0.257 nan 8.380 nan 0.000 0.462 152 D N 2.564 123.064 120.400 0.167 0.000 2.313 152 D HA 0.035 4.676 4.640 0.002 0.000 0.239 152 D C 0.454 176.850 176.300 0.161 0.000 1.142 152 D CA -0.055 54.056 54.000 0.184 0.000 0.847 152 D CB 1.010 41.998 40.800 0.315 0.000 1.082 152 D HN 0.688 nan 8.370 nan 0.000 0.480 153 E N 2.816 123.039 120.200 0.038 0.000 2.204 153 E HA -0.174 4.177 4.350 0.002 0.000 0.195 153 E C 1.552 178.116 176.600 -0.061 0.000 0.990 153 E CA 0.839 57.235 56.400 -0.008 0.000 0.821 153 E CB 0.326 30.003 29.700 -0.037 0.000 0.750 153 E HN 0.374 nan 8.360 nan 0.000 0.477 154 R N -0.839 119.575 120.500 -0.145 0.000 2.159 154 R HA -0.148 4.193 4.340 0.002 0.000 0.237 154 R C 1.601 177.765 176.300 -0.227 0.000 1.131 154 R CA 1.341 57.294 56.100 -0.246 0.000 0.982 154 R CB -0.198 29.811 30.300 -0.485 0.000 0.868 154 R HN 0.207 nan 8.270 nan 0.000 0.453 155 F N -1.416 118.540 119.950 0.010 0.000 2.317 155 F HA 0.312 4.840 4.527 0.002 0.000 0.293 155 F C 1.438 177.015 175.800 -0.372 0.000 1.085 155 F CA 1.013 58.937 58.000 -0.127 0.000 1.390 155 F CB 0.071 39.046 39.000 -0.042 0.000 1.077 155 F HN 0.104 nan 8.300 nan 0.000 0.517 156 G N -1.326 107.324 108.800 -0.250 0.000 2.340 156 G HA2 0.235 4.196 3.960 0.002 0.000 0.299 156 G HA3 0.235 4.196 3.960 0.002 0.000 0.299 156 G C -1.820 172.905 174.900 -0.292 0.000 1.291 156 G CA -0.894 43.821 45.100 -0.643 0.000 0.841 156 G HN -0.210 nan 8.290 nan 0.000 0.500 157 D N -0.455 119.823 120.400 -0.204 0.000 2.398 157 D HA 0.314 4.955 4.640 0.002 0.000 0.247 157 D C 1.308 177.648 176.300 0.068 0.000 1.227 157 D CA -0.585 53.407 54.000 -0.013 0.000 0.980 157 D CB 1.068 41.879 40.800 0.019 0.000 1.106 157 D HN 0.245 nan 8.370 nan 0.000 0.493 158 R N -0.120 120.316 120.500 -0.108 0.000 2.189 158 R HA -0.009 4.332 4.340 0.002 0.000 0.218 158 R C -0.071 175.906 176.300 -0.538 0.000 1.074 158 R CA 0.727 56.574 56.100 -0.423 0.000 0.991 158 R CB -0.007 29.781 30.300 -0.853 0.000 0.883 158 R HN 0.330 nan 8.270 nan 0.000 0.457 159 F N 0.830 120.839 119.950 0.098 0.000 2.577 159 F HA 0.308 4.836 4.527 0.002 0.000 0.359 159 F C -1.946 173.901 175.800 0.077 0.000 1.535 159 F CA -2.557 55.488 58.000 0.076 0.000 1.093 159 F CB 0.520 39.552 39.000 0.053 0.000 1.613 159 F HN -0.152 nan 8.300 nan 0.000 0.558 160 P HA 0.411 nan 4.420 nan 0.000 0.270 160 P C -0.238 177.152 177.300 0.149 0.000 1.223 160 P CA -0.145 63.057 63.100 0.169 0.000 0.785 160 P CB 1.275 33.080 31.700 0.176 0.000 0.923 161 A N 2.144 125.026 122.820 0.104 0.000 2.264 161 A HA 0.603 4.924 4.320 0.002 0.000 0.304 161 A C 0.728 178.352 177.584 0.066 0.000 1.100 161 A CA -0.502 51.586 52.037 0.084 0.000 0.839 161 A CB 0.573 19.610 19.000 0.062 0.000 1.121 161 A HN 0.529 nan 8.150 nan 0.000 0.496 162 M N 0.564 120.198 119.600 0.057 0.000 2.289 162 M HA 0.062 4.543 4.480 0.002 0.000 0.335 162 M C 1.460 177.756 176.300 -0.006 0.000 0.961 162 M CA 0.363 55.673 55.300 0.018 0.000 1.018 162 M CB -0.643 31.986 32.600 0.048 0.000 1.678 162 M HN 0.743 nan 8.290 nan 0.000 0.589 163 S N 2.383 118.098 115.700 0.025 0.000 2.393 163 S HA -0.168 4.303 4.470 0.002 0.000 0.234 163 S C 0.903 175.520 174.600 0.028 0.000 1.064 163 S CA 2.148 60.366 58.200 0.029 0.000 1.088 163 S CB -0.654 62.568 63.200 0.036 0.000 0.939 163 S HN 0.657 nan 8.310 nan 0.000 0.448 164 D N 0.293 120.703 120.400 0.018 0.000 2.683 164 D HA 0.605 5.246 4.640 0.002 0.000 0.309 164 D C 0.417 176.705 176.300 -0.020 0.000 1.238 164 D CA -0.072 53.943 54.000 0.024 0.000 0.936 164 D CB 0.594 41.410 40.800 0.026 0.000 1.001 164 D HN 0.217 nan 8.370 nan 0.000 0.505 165 A N 0.568 123.343 122.820 -0.074 0.000 1.943 165 A HA 0.054 4.375 4.320 0.002 0.000 0.213 165 A C 0.164 177.517 177.584 -0.385 0.000 1.181 165 A CA 0.347 52.195 52.037 -0.315 0.000 0.653 165 A CB -0.250 18.388 19.000 -0.603 0.000 0.833 165 A HN 0.359 nan 8.150 nan 0.000 0.451 166 Y N 1.265 121.583 120.300 0.029 0.000 2.593 166 Y HA 0.365 4.916 4.550 0.002 0.000 0.331 166 Y C -0.227 175.741 175.900 0.113 0.000 0.986 166 Y CA -1.673 56.473 58.100 0.076 0.000 1.262 166 Y CB 0.035 38.531 38.460 0.060 0.000 1.098 166 Y HN 0.230 nan 8.280 nan 0.000 0.506 167 D N 2.299 122.819 120.400 0.200 0.000 2.877 167 D HA -0.117 4.524 4.640 0.002 0.000 0.220 167 D C 1.197 177.594 176.300 0.161 0.000 1.089 167 D CA 0.742 54.834 54.000 0.154 0.000 0.811 167 D CB 0.894 41.774 40.800 0.135 0.000 1.162 167 D HN 0.521 nan 8.370 nan 0.000 0.513 168 R N 2.167 122.732 120.500 0.108 0.000 2.062 168 R HA -0.102 4.239 4.340 0.002 0.000 0.231 168 R C 2.046 178.383 176.300 0.062 0.000 1.136 168 R CA 1.633 57.787 56.100 0.090 0.000 0.948 168 R CB -0.694 29.645 30.300 0.065 0.000 0.845 168 R HN 0.538 nan 8.270 nan 0.000 0.430 169 T N 1.995 116.573 114.554 0.039 0.000 2.570 169 T HA -0.207 4.144 4.350 0.002 0.000 0.266 169 T C 1.953 176.640 174.700 -0.022 0.000 1.071 169 T CA 1.586 63.691 62.100 0.008 0.000 1.172 169 T CB -0.185 68.684 68.868 0.001 0.000 0.864 169 T HN 0.119 nan 8.240 nan 0.000 0.421 170 M N 0.678 120.254 119.600 -0.039 0.000 2.195 170 M HA -0.072 4.409 4.480 0.002 0.000 0.260 170 M C 2.347 178.522 176.300 -0.209 0.000 1.066 170 M CA 1.476 56.673 55.300 -0.170 0.000 1.089 170 M CB -0.903 31.608 32.600 -0.148 0.000 1.377 170 M HN 0.217 nan 8.290 nan 0.000 0.411 171 R N 0.088 120.593 120.500 0.009 0.000 2.090 171 R HA -0.110 4.231 4.340 0.002 0.000 0.228 171 R C 2.413 178.744 176.300 0.052 0.000 1.110 171 R CA 1.193 57.361 56.100 0.115 0.000 0.973 171 R CB -0.059 30.364 30.300 0.205 0.000 0.869 171 R HN 0.571 nan 8.270 nan 0.000 0.440 172 Q N -0.005 119.808 119.800 0.022 0.000 2.137 172 Q HA -0.097 4.244 4.340 0.002 0.000 0.198 172 Q C 1.448 177.438 176.000 -0.015 0.000 0.960 172 Q CA 0.704 56.517 55.803 0.017 0.000 0.847 172 Q CB -0.240 28.509 28.738 0.018 0.000 0.915 172 Q HN 0.167 nan 8.270 nan 0.000 0.448 173 R N 0.503 120.965 120.500 -0.063 0.000 2.416 173 R HA -0.059 4.282 4.340 0.002 0.000 0.205 173 R C 0.515 176.738 176.300 -0.129 0.000 1.150 173 R CA 0.664 56.707 56.100 -0.096 0.000 1.139 173 R CB -0.071 30.157 30.300 -0.120 0.000 0.861 173 R HN 0.440 nan 8.270 nan 0.000 0.480 174 A N -1.775 120.982 122.820 -0.104 0.000 3.565 174 A HA -0.136 4.185 4.320 0.002 0.000 0.131 174 A C 0.772 178.413 177.584 0.094 0.000 1.299 174 A CA -0.436 51.556 52.037 -0.075 0.000 1.184 174 A CB -0.774 18.142 19.000 -0.139 0.000 0.831 174 A HN 0.099 nan 8.150 nan 0.000 0.398 175 L N 1.748 123.030 121.223 0.099 0.000 2.109 175 L HA 0.004 4.345 4.340 0.002 0.000 0.207 175 L C 2.479 179.451 176.870 0.171 0.000 1.086 175 L CA 2.244 57.180 54.840 0.161 0.000 0.760 175 L CB -1.944 40.180 42.059 0.108 0.000 0.910 175 L HN 0.589 nan 8.230 nan 0.000 0.437 176 S N 0.776 116.524 115.700 0.080 0.000 2.489 176 S HA -0.305 4.166 4.470 0.002 0.000 0.261 176 S C 1.959 176.591 174.600 0.052 0.000 1.059 176 S CA 2.565 60.790 58.200 0.042 0.000 1.372 176 S CB -0.885 62.311 63.200 -0.007 0.000 1.253 176 S HN 0.485 nan 8.310 nan 0.000 0.432 177 T N 1.105 115.658 114.554 -0.001 0.000 2.774 177 T HA -0.250 4.101 4.350 0.002 0.000 0.264 177 T C 1.238 175.985 174.700 0.078 0.000 1.037 177 T CA 1.713 63.786 62.100 -0.046 0.000 1.152 177 T CB -0.535 68.204 68.868 -0.215 0.000 0.842 177 T HN 0.567 nan 8.240 nan 0.000 0.483 178 W N 1.716 123.027 121.300 0.018 0.000 2.380 178 W HA -0.031 4.630 4.660 0.001 0.000 0.317 178 W C 2.358 178.905 176.519 0.046 0.000 1.196 178 W CA 1.131 58.540 57.345 0.107 0.000 1.307 178 W CB -0.241 29.309 29.460 0.150 0.000 1.157 178 W HN 0.152 nan 8.180 nan 0.000 0.483 179 K N 0.622 121.036 120.400 0.023 0.000 2.167 179 K HA -0.220 4.101 4.320 0.002 0.000 0.203 179 K C 2.050 178.590 176.600 -0.099 0.000 1.052 179 K CA 1.267 57.493 56.287 -0.102 0.000 0.956 179 K CB -0.443 32.056 32.500 -0.002 0.000 0.735 179 K HN 0.214 nan 8.250 nan 0.000 0.451 180 Q N 1.072 120.844 119.800 -0.046 0.000 2.594 180 Q HA -0.115 4.226 4.340 0.002 0.000 0.219 180 Q C 1.049 176.995 176.000 -0.089 0.000 0.980 180 Q CA 0.842 56.611 55.803 -0.056 0.000 0.962 180 Q CB -0.079 28.634 28.738 -0.041 0.000 0.987 180 Q HN 0.343 nan 8.270 nan 0.000 0.553 181 M N -3.296 116.219 119.600 -0.142 0.000 2.541 181 M HA 0.318 4.799 4.480 0.002 0.000 0.429 181 M C 0.155 176.309 176.300 -0.243 0.000 1.133 181 M CA 0.471 55.671 55.300 -0.166 0.000 0.902 181 M CB 0.891 33.396 32.600 -0.159 0.000 1.712 181 M HN 0.082 nan 8.290 nan 0.000 0.577 182 G N 2.459 111.095 108.800 -0.273 0.000 2.684 182 G HA2 -0.134 3.827 3.960 0.002 0.000 0.229 182 G HA3 -0.134 3.827 3.960 0.002 0.000 0.229 182 G C -1.077 173.620 174.900 -0.340 0.000 0.927 182 G CA -0.067 44.888 45.100 -0.242 0.000 1.147 182 G HN 0.598 nan 8.290 nan 0.000 0.402 183 E N 0.915 120.837 120.200 -0.463 0.000 2.288 183 E HA 0.260 4.611 4.350 0.002 0.000 0.268 183 E C 1.179 177.684 176.600 -0.158 0.000 0.885 183 E CA -0.647 55.482 56.400 -0.451 0.000 0.767 183 E CB 1.588 30.672 29.700 -1.026 0.000 1.220 183 E HN 0.626 nan 8.360 nan 0.000 0.427 184 Q N 3.087 122.849 119.800 -0.063 0.000 1.965 184 Q HA -0.051 4.290 4.340 0.002 0.000 0.200 184 Q C 0.020 176.072 176.000 0.086 0.000 0.981 184 Q CA 0.921 56.730 55.803 0.010 0.000 0.834 184 Q CB 0.079 28.820 28.738 0.005 0.000 0.900 184 Q HN 0.292 nan 8.270 nan 0.000 0.426 185 R N 2.516 123.100 120.500 0.140 0.000 2.570 185 R HA 0.078 4.419 4.340 0.002 0.000 0.277 185 R C -0.046 176.468 176.300 0.357 0.000 1.039 185 R CA 0.311 56.520 56.100 0.182 0.000 1.065 185 R CB 0.260 30.655 30.300 0.158 0.000 0.964 185 R HN 0.464 nan 8.270 nan 0.000 0.428 186 E N 1.331 121.661 120.200 0.217 0.000 2.371 186 E HA 0.065 4.416 4.350 0.002 0.000 0.257 186 E C -0.068 176.444 176.600 -0.146 0.000 1.134 186 E CA -0.767 55.772 56.400 0.232 0.000 0.919 186 E CB 0.561 30.313 29.700 0.086 0.000 1.025 186 E HN 0.113 nan 8.360 nan 0.000 0.438 187 L N 2.329 123.249 121.223 -0.505 0.000 2.453 187 L HA -0.028 4.313 4.340 0.002 0.000 0.272 187 L C 0.088 176.687 176.870 -0.452 0.000 1.182 187 L CA 0.696 55.037 54.840 -0.832 0.000 0.858 187 L CB 0.385 42.026 42.059 -0.696 0.000 1.120 187 L HN 0.399 nan 8.230 nan 0.000 0.474 188 Q N 3.598 123.093 119.800 -0.509 0.000 2.193 188 Q HA 0.476 4.817 4.340 0.002 0.000 0.246 188 Q C -0.789 175.055 176.000 -0.261 0.000 0.959 188 Q CA -0.451 55.081 55.803 -0.452 0.000 0.904 188 Q CB 1.869 30.067 28.738 -0.900 0.000 1.238 188 Q HN 0.556 nan 8.270 nan 0.000 0.469 189 E N -0.917 119.221 120.200 -0.103 0.000 2.321 189 E HA 0.640 4.991 4.350 0.002 0.000 0.278 189 E C -1.152 175.515 176.600 0.110 0.000 0.902 189 E CA -0.379 56.019 56.400 -0.003 0.000 0.758 189 E CB 2.058 31.758 29.700 -0.001 0.000 1.213 189 E HN 0.789 nan 8.360 nan 0.000 0.426 190 G N 0.987 109.842 108.800 0.092 0.000 2.341 190 G HA2 0.244 4.205 3.960 0.002 0.000 0.299 190 G HA3 0.244 4.205 3.960 0.002 0.000 0.299 190 G C -1.328 173.599 174.900 0.044 0.000 1.274 190 G CA -0.594 44.575 45.100 0.115 0.000 0.853 190 G HN 0.318 nan 8.290 nan 0.000 0.493 191 T N 0.374 114.955 114.554 0.045 0.000 2.794 191 T HA 0.489 4.840 4.350 0.002 0.000 0.280 191 T C -1.125 173.626 174.700 0.085 0.000 0.987 191 T CA -0.080 62.041 62.100 0.036 0.000 0.993 191 T CB 1.462 70.348 68.868 0.030 0.000 0.939 191 T HN 0.510 nan 8.240 nan 0.000 0.449 192 Y N 3.743 124.026 120.300 -0.029 0.000 2.350 192 Y HA 0.530 5.081 4.550 0.002 0.000 0.340 192 Y C -0.075 175.834 175.900 0.014 0.000 1.006 192 Y CA -0.579 57.516 58.100 -0.008 0.000 1.166 192 Y CB 0.612 39.058 38.460 -0.022 0.000 1.168 192 Y HN 0.470 nan 8.280 nan 0.000 0.502 193 V N 8.737 128.499 119.914 -0.253 0.000 2.567 193 V HA 0.321 4.442 4.120 0.002 0.000 0.289 193 V C -0.352 175.463 176.094 -0.465 0.000 1.049 193 V CA -0.751 61.412 62.300 -0.229 0.000 0.969 193 V CB 1.332 33.052 31.823 -0.172 0.000 0.995 193 V HN 0.955 nan 8.190 nan 0.000 0.471 194 M N 7.501 126.968 119.600 -0.222 0.000 2.209 194 M HA 0.602 5.083 4.480 0.002 0.000 0.355 194 M C -0.818 175.401 176.300 -0.135 0.000 1.171 194 M CA -0.503 54.700 55.300 -0.162 0.000 1.069 194 M CB 1.426 34.020 32.600 -0.012 0.000 1.622 194 M HN 0.708 nan 8.290 nan 0.000 0.459 195 V N 2.657 122.505 119.914 -0.110 0.000 2.919 195 V HA 0.987 5.108 4.120 0.002 0.000 0.316 195 V C -0.110 175.976 176.094 -0.014 0.000 1.077 195 V CA -0.617 61.648 62.300 -0.059 0.000 0.977 195 V CB 1.312 33.101 31.823 -0.057 0.000 1.039 195 V HN 1.021 nan 8.190 nan 0.000 0.441 196 A N 2.071 124.895 122.820 0.005 0.000 2.260 196 A HA 0.799 5.120 4.320 0.002 0.000 0.278 196 A C 1.021 178.647 177.584 0.069 0.000 1.269 196 A CA 0.071 52.142 52.037 0.057 0.000 0.824 196 A CB -0.756 18.271 19.000 0.044 0.000 1.238 196 A HN 3.003 nan 8.150 nan 0.000 0.507 197 G N -1.205 107.694 108.800 0.164 0.000 3.177 197 G HA2 -0.073 3.888 3.960 0.002 0.000 0.682 197 G HA3 -0.073 3.888 3.960 0.002 0.000 0.682 197 G C -1.451 173.383 174.900 -0.110 0.000 1.002 197 G CA 0.029 45.173 45.100 0.073 0.000 0.910 197 G HN 0.624 nan 8.290 nan 0.000 0.538 198 P HA 0.071 nan 4.420 nan 0.000 0.239 198 P C 1.262 178.255 177.300 -0.511 0.000 1.188 198 P CA 0.829 63.593 63.100 -0.559 0.000 0.794 198 P CB 0.200 31.560 31.700 -0.566 0.000 0.937 199 S N 0.015 115.536 115.700 -0.298 0.000 2.568 199 S HA 0.121 4.592 4.470 0.002 0.000 0.282 199 S C -0.035 174.418 174.600 -0.246 0.000 1.338 199 S CA -0.378 57.691 58.200 -0.218 0.000 1.045 199 S CB -0.381 62.763 63.200 -0.094 0.000 0.873 199 S HN -0.133 nan 8.310 nan 0.000 0.516 200 F N 1.455 121.363 119.950 -0.071 0.000 2.378 200 F HA 0.412 4.940 4.527 0.002 0.000 0.319 200 F C 1.124 176.895 175.800 -0.048 0.000 1.155 200 F CA -0.559 57.406 58.000 -0.058 0.000 1.157 200 F CB 0.469 39.442 39.000 -0.046 0.000 1.252 200 F HN 0.566 nan 8.300 nan 0.000 0.550 201 E N -0.210 120.105 120.200 0.192 0.000 2.374 201 E HA 0.227 4.577 4.350 0.002 0.000 0.260 201 E C 0.234 176.864 176.600 0.050 0.000 1.101 201 E CA -0.332 56.112 56.400 0.072 0.000 0.907 201 E CB 0.317 30.039 29.700 0.038 0.000 1.014 201 E HN 0.586 nan 8.360 nan 0.000 0.427 202 T N -2.020 112.548 114.554 0.023 0.000 2.729 202 T HA 0.111 4.462 4.350 0.002 0.000 0.298 202 T C 1.183 175.853 174.700 -0.049 0.000 1.013 202 T CA -0.613 61.490 62.100 0.004 0.000 0.957 202 T CB 0.380 69.266 68.868 0.029 0.000 1.130 202 T HN 0.109 nan 8.240 nan 0.000 0.526 203 V N 1.048 120.895 119.914 -0.113 0.000 2.407 203 V HA 0.033 4.154 4.120 0.002 0.000 0.245 203 V C 3.099 179.096 176.094 -0.160 0.000 1.041 203 V CA 1.963 64.109 62.300 -0.256 0.000 1.040 203 V CB -1.489 29.915 31.823 -0.697 0.000 0.671 203 V HN 1.042 nan 8.190 nan 0.000 0.455 204 A N -0.379 122.414 122.820 -0.045 0.000 1.930 204 A HA -0.222 4.099 4.320 0.002 0.000 0.217 204 A C 2.122 179.709 177.584 0.005 0.000 1.175 204 A CA 1.760 53.816 52.037 0.033 0.000 0.627 204 A CB -0.420 18.645 19.000 0.108 0.000 0.815 204 A HN 0.615 nan 8.150 nan 0.000 0.443 205 E N -0.767 119.432 120.200 -0.002 0.000 2.077 205 E HA -0.184 4.167 4.350 0.002 0.000 0.193 205 E C 2.062 178.647 176.600 -0.024 0.000 0.989 205 E CA 1.280 57.676 56.400 -0.006 0.000 0.800 205 E CB -0.394 29.306 29.700 0.000 0.000 0.746 205 E HN 0.686 nan 8.360 nan 0.000 0.452 206 C N 0.857 120.131 119.300 -0.043 0.000 2.413 206 C HA -0.122 4.339 4.460 0.002 0.000 0.277 206 C C 2.469 177.426 174.990 -0.055 0.000 1.228 206 C CA 0.483 59.466 59.018 -0.058 0.000 1.731 206 C CB -0.897 26.794 27.740 -0.080 0.000 2.042 206 C HN 0.418 nan 8.230 nan 0.000 0.468 207 R N 0.628 121.096 120.500 -0.053 0.000 2.117 207 R HA -0.146 4.195 4.340 0.002 0.000 0.243 207 R C 2.201 178.488 176.300 -0.022 0.000 1.143 207 R CA 1.668 57.746 56.100 -0.036 0.000 0.968 207 R CB -1.487 28.802 30.300 -0.019 0.000 0.863 207 R HN 0.611 nan 8.270 nan 0.000 0.444 208 V N 0.469 120.375 119.914 -0.014 0.000 2.379 208 V HA -0.128 3.993 4.120 0.002 0.000 0.245 208 V C 2.004 178.091 176.094 -0.011 0.000 1.044 208 V CA 1.343 63.640 62.300 -0.004 0.000 1.036 208 V CB -0.284 31.544 31.823 0.008 0.000 0.664 208 V HN 0.059 nan 8.190 nan 0.000 0.453 209 L N 0.322 121.530 121.223 -0.026 0.000 2.191 209 L HA -0.109 4.232 4.340 0.002 0.000 0.212 209 L C 2.649 179.491 176.870 -0.048 0.000 1.103 209 L CA 2.004 56.821 54.840 -0.038 0.000 0.769 209 L CB -1.252 40.772 42.059 -0.058 0.000 0.908 209 L HN 0.467 nan 8.230 nan 0.000 0.438 210 Q N -1.158 118.611 119.800 -0.052 0.000 2.123 210 Q HA -0.160 4.181 4.340 0.002 0.000 0.199 210 Q C 2.183 178.159 176.000 -0.039 0.000 0.966 210 Q CA 1.103 56.870 55.803 -0.061 0.000 0.845 210 Q CB 0.044 28.743 28.738 -0.065 0.000 0.907 210 Q HN 0.409 nan 8.270 nan 0.000 0.439 211 K N 0.128 120.515 120.400 -0.023 0.000 2.057 211 K HA -0.117 4.204 4.320 0.002 0.000 0.206 211 K C 1.672 178.272 176.600 0.001 0.000 1.050 211 K CA 0.725 57.006 56.287 -0.009 0.000 0.935 211 K CB -0.010 32.490 32.500 0.000 0.000 0.715 211 K HN 0.114 nan 8.250 nan 0.000 0.439 212 L N 0.174 121.401 121.223 0.006 0.000 2.450 212 L HA -0.059 4.282 4.340 0.002 0.000 0.224 212 L C 1.262 178.143 176.870 0.018 0.000 1.149 212 L CA 1.605 56.460 54.840 0.025 0.000 0.816 212 L CB -0.989 41.090 42.059 0.032 0.000 0.932 212 L HN 0.521 nan 8.230 nan 0.000 0.449 213 G N -1.680 107.117 108.800 -0.005 0.000 2.137 213 G HA2 -0.183 3.778 3.960 0.002 0.000 0.237 213 G HA3 -0.183 3.778 3.960 0.002 0.000 0.237 213 G C 0.500 175.384 174.900 -0.027 0.000 1.002 213 G CA 0.161 45.253 45.100 -0.014 0.000 0.702 213 G HN 0.704 nan 8.290 nan 0.000 0.515 214 A N -0.457 122.337 122.820 -0.043 0.000 2.351 214 A HA 0.643 4.964 4.320 0.002 0.000 0.257 214 A C 1.031 178.547 177.584 -0.114 0.000 1.087 214 A CA 0.536 52.536 52.037 -0.063 0.000 0.798 214 A CB 0.484 19.437 19.000 -0.077 0.000 1.033 214 A HN 0.218 nan 8.150 nan 0.000 0.488 215 D N 0.065 120.394 120.400 -0.119 0.000 2.422 215 D HA 0.331 4.972 4.640 0.002 0.000 0.218 215 D C 0.612 176.774 176.300 -0.230 0.000 1.047 215 D CA 1.274 55.123 54.000 -0.252 0.000 0.885 215 D CB 0.574 41.233 40.800 -0.235 0.000 1.035 215 D HN 0.653 nan 8.370 nan 0.000 0.502 216 A N 0.435 123.204 122.820 -0.086 0.000 2.532 216 A HA 0.636 4.957 4.320 0.002 0.000 0.290 216 A C -1.491 175.981 177.584 -0.188 0.000 1.143 216 A CA -0.631 51.378 52.037 -0.046 0.000 0.728 216 A CB 2.588 21.665 19.000 0.128 0.000 1.317 216 A HN -0.059 nan 8.150 nan 0.000 0.414 217 V N 0.604 120.391 119.914 -0.211 0.000 2.610 217 V HA 0.731 4.852 4.120 0.002 0.000 0.298 217 V C 0.024 175.924 176.094 -0.323 0.000 1.067 217 V CA 0.731 62.804 62.300 -0.379 0.000 0.894 217 V CB 1.228 32.933 31.823 -0.197 0.000 1.015 217 V HN 1.756 nan 8.190 nan 0.000 0.432 218 G N 4.865 113.288 108.800 -0.627 0.000 3.140 218 G HA2 0.615 4.576 3.960 0.002 0.000 0.271 218 G HA3 0.615 4.576 3.960 0.002 0.000 0.271 218 G C -0.297 174.603 174.900 -0.001 0.000 1.370 218 G CA -0.768 44.309 45.100 -0.039 0.000 1.014 218 G HN 0.690 nan 8.290 nan 0.000 0.541 219 M N 1.159 120.861 119.600 0.170 0.000 2.685 219 M HA 0.317 4.798 4.480 0.002 0.000 0.355 219 M C 0.396 176.799 176.300 0.172 0.000 1.197 219 M CA -0.285 55.118 55.300 0.172 0.000 0.947 219 M CB 0.705 33.464 32.600 0.264 0.000 1.346 219 M HN 0.454 nan 8.290 nan 0.000 0.516 220 S N -1.423 114.399 115.700 0.202 0.000 2.794 220 S HA 0.757 5.228 4.470 0.002 0.000 0.299 220 S C 0.497 175.058 174.600 -0.064 0.000 1.179 220 S CA 0.496 58.688 58.200 -0.012 0.000 0.838 220 S CB 1.933 65.075 63.200 -0.098 0.000 1.206 220 S HN 0.367 nan 8.310 nan 0.000 0.523 221 T N 0.262 114.702 114.554 -0.191 0.000 13.661 221 T HA -0.285 4.066 4.350 0.002 0.000 0.419 221 T C 1.433 176.027 174.700 -0.177 0.000 1.442 221 T CA 1.747 63.697 62.100 -0.249 0.000 2.350 221 T CB -2.394 66.174 68.868 -0.499 0.000 2.784 221 T HN 1.245 nan 8.240 nan 0.000 0.490 222 V N 3.540 123.362 119.914 -0.154 0.000 2.277 222 V HA -0.324 3.797 4.120 0.002 0.000 0.256 222 V C -0.112 175.892 176.094 -0.149 0.000 1.069 222 V CA 3.420 65.631 62.300 -0.149 0.000 1.096 222 V CB -1.877 29.877 31.823 -0.115 0.000 0.741 222 V HN 0.475 nan 8.190 nan 0.000 0.470 223 P HA -0.197 nan 4.420 nan 0.000 0.215 223 P C 1.646 178.889 177.300 -0.094 0.000 1.163 223 P CA 2.153 65.191 63.100 -0.104 0.000 0.894 223 P CB -0.212 31.431 31.700 -0.095 0.000 0.791 224 E N -0.807 119.333 120.200 -0.101 0.000 2.299 224 E HA -0.041 4.310 4.350 0.002 0.000 0.193 224 E C 1.996 178.555 176.600 -0.069 0.000 0.998 224 E CA 0.764 57.109 56.400 -0.092 0.000 0.851 224 E CB -1.309 28.331 29.700 -0.099 0.000 0.795 224 E HN 0.083 nan 8.360 nan 0.000 0.492 225 V N 2.714 122.592 119.914 -0.060 0.000 2.233 225 V HA -0.283 3.838 4.120 0.002 0.000 0.247 225 V C 2.652 178.724 176.094 -0.038 0.000 1.050 225 V CA 1.877 64.146 62.300 -0.052 0.000 1.010 225 V CB -0.564 31.250 31.823 -0.014 0.000 0.637 225 V HN 0.218 nan 8.190 nan 0.000 0.444 226 I N 0.345 120.911 120.570 -0.006 0.000 2.194 226 I HA -0.240 3.931 4.170 0.002 0.000 0.246 226 I C 2.521 178.632 176.117 -0.009 0.000 1.093 226 I CA 2.174 63.485 61.300 0.018 0.000 1.355 226 I CB -0.534 37.467 38.000 0.003 0.000 1.046 226 I HN 0.408 nan 8.210 nan 0.000 0.413 227 V N 0.128 120.013 119.914 -0.048 0.000 3.235 227 V HA 0.062 4.183 4.120 0.002 0.000 0.259 227 V C 2.456 178.517 176.094 -0.054 0.000 1.133 227 V CA 1.231 63.489 62.300 -0.069 0.000 1.128 227 V CB 0.002 31.741 31.823 -0.141 0.000 0.757 227 V HN 0.301 nan 8.190 nan 0.000 0.469 228 A N 1.704 124.493 122.820 -0.050 0.000 1.841 228 A HA -0.199 4.122 4.320 0.002 0.000 0.216 228 A C 2.299 179.871 177.584 -0.021 0.000 1.199 228 A CA 2.097 54.115 52.037 -0.031 0.000 0.621 228 A CB -0.705 18.282 19.000 -0.021 0.000 0.835 228 A HN 0.535 nan 8.150 nan 0.000 0.445 229 R N -0.588 119.900 120.500 -0.020 0.000 2.159 229 R HA -0.153 4.188 4.340 0.002 0.000 0.237 229 R C 1.991 178.304 176.300 0.023 0.000 1.131 229 R CA 1.333 57.427 56.100 -0.010 0.000 0.982 229 R CB -1.236 29.049 30.300 -0.025 0.000 0.868 229 R HN 0.864 nan 8.270 nan 0.000 0.453 230 H N 0.768 119.799 119.070 -0.066 0.000 2.541 230 H HA -0.108 4.449 4.556 0.002 0.000 0.289 230 H C 0.577 175.863 175.328 -0.071 0.000 1.054 230 H CA 1.536 57.547 56.048 -0.061 0.000 1.250 230 H CB 0.305 30.019 29.762 -0.080 0.000 1.369 230 H HN 0.353 nan 8.280 nan 0.000 0.578 231 C N -2.283 116.936 119.300 -0.136 0.000 3.226 231 C HA 0.682 5.143 4.460 0.002 0.000 0.258 231 C C 1.559 176.487 174.990 -0.103 0.000 1.688 231 C CA 0.068 58.942 59.018 -0.240 0.000 1.774 231 C CB 0.097 27.577 27.740 -0.433 0.000 3.167 231 C HN 0.637 nan 8.230 nan 0.000 0.509 232 G N 1.859 110.641 108.800 -0.030 0.000 2.475 232 G HA2 -0.188 3.773 3.960 0.002 0.000 0.209 232 G HA3 -0.188 3.773 3.960 0.002 0.000 0.209 232 G C 0.013 174.944 174.900 0.051 0.000 1.127 232 G CA -0.043 45.078 45.100 0.035 0.000 0.681 232 G HN 0.600 nan 8.290 nan 0.000 0.517 233 L N 2.357 123.624 121.223 0.073 0.000 2.693 233 L HA 0.013 4.354 4.340 0.002 0.000 0.292 233 L C 1.460 178.356 176.870 0.044 0.000 1.243 233 L CA 0.453 55.338 54.840 0.074 0.000 0.903 233 L CB 0.118 42.225 42.059 0.081 0.000 1.160 233 L HN 0.600 nan 8.230 nan 0.000 0.496 234 R N 2.936 123.468 120.500 0.053 0.000 2.594 234 R HA 0.443 4.784 4.340 0.002 0.000 0.272 234 R C -1.219 175.122 176.300 0.068 0.000 1.074 234 R CA -0.428 55.704 56.100 0.053 0.000 1.105 234 R CB 1.040 31.376 30.300 0.061 0.000 1.008 234 R HN 0.425 nan 8.270 nan 0.000 0.472 235 V N 5.360 125.315 119.914 0.068 0.000 2.638 235 V HA 0.499 4.620 4.120 0.002 0.000 0.306 235 V C -1.158 175.066 176.094 0.217 0.000 1.052 235 V CA -0.670 61.671 62.300 0.068 0.000 0.885 235 V CB 1.489 33.252 31.823 -0.100 0.000 0.999 235 V HN 0.728 nan 8.190 nan 0.000 0.424 236 F N 3.245 123.261 119.950 0.109 0.000 2.581 236 F HA 0.927 5.455 4.527 0.001 0.000 0.311 236 F C -0.034 175.899 175.800 0.222 0.000 1.113 236 F CA -0.151 57.967 58.000 0.195 0.000 0.935 236 F CB 2.156 41.253 39.000 0.162 0.000 1.232 236 F HN 0.710 nan 8.300 nan 0.000 0.445 237 G N 3.491 111.768 108.800 -0.872 0.000 2.608 237 G HA2 0.688 4.649 3.960 0.002 0.000 0.291 237 G HA3 0.688 4.649 3.960 0.002 0.000 0.291 237 G C -2.089 172.494 174.900 -0.529 0.000 1.425 237 G CA -0.258 44.469 45.100 -0.621 0.000 0.787 237 G HN 1.247 nan 8.290 nan 0.000 0.484 238 F N -2.014 117.670 119.950 -0.442 0.000 2.926 238 F HA 0.856 5.384 4.527 0.001 0.000 0.321 238 F C -1.031 174.637 175.800 -0.220 0.000 1.168 238 F CA -1.270 56.533 58.000 -0.328 0.000 0.890 238 F CB 1.317 40.125 39.000 -0.320 0.000 1.357 238 F HN 0.601 nan 8.300 nan 0.000 0.468 239 S N 1.306 117.073 115.700 0.112 0.000 2.575 239 S HA 0.575 5.046 4.470 0.002 0.000 0.278 239 S C -1.849 172.839 174.600 0.146 0.000 1.139 239 S CA -0.530 57.684 58.200 0.024 0.000 0.954 239 S CB 1.725 64.971 63.200 0.077 0.000 1.054 239 S HN 0.828 nan 8.310 nan 0.000 0.483 240 L N 5.101 126.383 121.223 0.098 0.000 2.325 240 L HA 0.450 4.791 4.340 0.002 0.000 0.284 240 L C -0.629 176.287 176.870 0.077 0.000 1.089 240 L CA -0.128 54.764 54.840 0.088 0.000 0.836 240 L CB -0.527 41.581 42.059 0.082 0.000 1.184 240 L HN 0.517 nan 8.230 nan 0.000 0.444 241 I N 4.653 125.263 120.570 0.067 0.000 2.892 241 I HA 0.089 4.260 4.170 0.002 0.000 0.287 241 I C 1.402 177.557 176.117 0.064 0.000 1.205 241 I CA 0.804 62.160 61.300 0.093 0.000 1.409 241 I CB 0.753 38.821 38.000 0.113 0.000 1.367 241 I HN 0.769 nan 8.210 nan 0.000 0.597 242 T N 2.744 117.335 114.554 0.061 0.000 3.270 242 T HA 0.158 4.509 4.350 0.002 0.000 0.279 242 T C -0.777 173.935 174.700 0.021 0.000 0.857 242 T CA -0.078 62.047 62.100 0.042 0.000 0.849 242 T CB -0.308 68.596 68.868 0.059 0.000 1.241 242 T HN 0.821 nan 8.240 nan 0.000 0.663 243 N N 0.410 119.123 118.700 0.022 0.000 3.049 243 N HA 0.153 4.894 4.740 0.002 0.000 0.244 243 N C -1.923 173.585 175.510 -0.004 0.000 1.203 243 N CA -0.721 52.321 53.050 -0.013 0.000 0.945 243 N CB 1.184 39.634 38.487 -0.061 0.000 1.616 243 N HN -0.005 nan 8.380 nan 0.000 0.505 244 K N 1.217 121.606 120.400 -0.018 0.000 2.284 244 K HA 0.298 4.619 4.320 0.002 0.000 0.287 244 K C -0.173 176.396 176.600 -0.053 0.000 1.081 244 K CA -0.612 55.663 56.287 -0.021 0.000 0.910 244 K CB 1.238 33.729 32.500 -0.015 0.000 1.088 244 K HN 0.337 nan 8.250 nan 0.000 0.478 245 V N 5.271 125.152 119.914 -0.054 0.000 2.557 245 V HA -0.088 4.033 4.120 0.002 0.000 0.301 245 V C 0.819 176.862 176.094 -0.085 0.000 1.026 245 V CA -0.155 62.103 62.300 -0.070 0.000 1.137 245 V CB -0.152 31.638 31.823 -0.054 0.000 0.917 245 V HN 0.580 nan 8.190 nan 0.000 0.484 246 I N 6.418 126.927 120.570 -0.101 0.000 2.752 246 I HA -0.042 4.129 4.170 0.002 0.000 0.286 246 I C 0.871 176.909 176.117 -0.133 0.000 1.180 246 I CA 0.862 62.095 61.300 -0.110 0.000 1.404 246 I CB -0.196 37.735 38.000 -0.116 0.000 1.389 246 I HN 0.784 nan 8.210 nan 0.000 0.549 247 M N 4.779 124.303 119.600 -0.127 0.000 2.382 247 M HA 0.070 4.551 4.480 0.002 0.000 0.247 247 M C -0.751 175.438 176.300 -0.186 0.000 1.104 247 M CA 0.282 55.498 55.300 -0.139 0.000 1.030 247 M CB 0.216 32.759 32.600 -0.096 0.000 1.424 247 M HN 0.726 nan 8.290 nan 0.000 0.486 248 D N -1.169 119.112 120.400 -0.200 0.000 2.837 248 D HA 0.202 4.843 4.640 0.002 0.000 0.220 248 D C -1.315 174.860 176.300 -0.209 0.000 1.236 248 D CA -0.522 53.336 54.000 -0.236 0.000 0.838 248 D CB 0.093 40.848 40.800 -0.074 0.000 1.647 248 D HN -0.053 nan 8.370 nan 0.000 0.486 249 Y N 1.174 121.468 120.300 -0.011 0.000 2.620 249 Y HA 0.312 4.863 4.550 0.001 0.000 0.330 249 Y C 1.874 177.768 175.900 -0.010 0.000 1.186 249 Y CA 0.694 58.788 58.100 -0.010 0.000 1.467 249 Y CB 0.362 38.818 38.460 -0.007 0.000 1.262 249 Y HN 0.634 nan 8.280 nan 0.000 0.550 250 E N -0.507 119.765 120.200 0.119 0.000 3.387 250 E HA -0.193 4.158 4.350 0.002 0.000 0.137 250 E C 0.273 176.890 176.600 0.027 0.000 0.749 250 E CA 0.499 56.936 56.400 0.061 0.000 2.977 250 E CB -0.944 28.786 29.700 0.050 0.000 1.276 250 E HN 0.487 nan 8.360 nan 0.000 0.730 251 S N 1.691 117.394 115.700 0.004 0.000 2.553 251 S HA -0.018 4.453 4.470 0.002 0.000 0.293 251 S C 0.776 175.370 174.600 -0.010 0.000 1.296 251 S CA 0.423 58.615 58.200 -0.014 0.000 1.046 251 S CB 0.314 63.493 63.200 -0.036 0.000 0.810 251 S HN 0.327 nan 8.310 nan 0.000 0.505 252 L N 2.757 123.972 121.223 -0.013 0.000 2.766 252 L HA 0.333 4.673 4.340 0.002 0.000 0.242 252 L C 0.692 177.548 176.870 -0.022 0.000 1.136 252 L CA 0.420 55.254 54.840 -0.010 0.000 0.933 252 L CB -0.419 41.637 42.059 -0.005 0.000 1.241 252 L HN 0.745 nan 8.230 nan 0.000 0.522 253 E N 0.990 121.170 120.200 -0.035 0.000 2.342 253 E HA 0.305 4.656 4.350 0.002 0.000 0.257 253 E C -0.577 175.982 176.600 -0.069 0.000 1.150 253 E CA -0.347 56.023 56.400 -0.050 0.000 0.926 253 E CB 1.274 30.941 29.700 -0.055 0.000 1.074 253 E HN 0.013 nan 8.360 nan 0.000 0.449 254 K N 0.116 120.461 120.400 -0.093 0.000 2.550 254 K HA 0.372 4.693 4.320 0.002 0.000 0.252 254 K C -1.205 175.266 176.600 -0.216 0.000 0.943 254 K CA -0.560 55.652 56.287 -0.126 0.000 0.806 254 K CB 2.174 34.624 32.500 -0.082 0.000 1.289 254 K HN 0.599 nan 8.250 nan 0.000 0.435 255 A N 3.454 126.057 122.820 -0.362 0.000 2.565 255 A HA 0.107 4.428 4.320 0.002 0.000 0.237 255 A C -0.072 177.121 177.584 -0.651 0.000 1.053 255 A CA 0.423 52.061 52.037 -0.666 0.000 0.755 255 A CB -0.223 18.041 19.000 -1.226 0.000 0.980 255 A HN 0.929 nan 8.150 nan 0.000 0.506 256 N N 0.439 118.877 118.700 -0.438 0.000 3.039 256 N HA 0.204 4.945 4.740 0.002 0.000 0.257 256 N C 0.138 175.680 175.510 0.055 0.000 1.497 256 N CA -0.606 52.369 53.050 -0.126 0.000 0.861 256 N CB 0.828 39.301 38.487 -0.023 0.000 1.479 256 N HN 0.701 nan 8.380 nan 0.000 0.547 257 H N -0.279 118.845 119.070 0.090 0.000 2.545 257 H HA 0.041 4.598 4.556 0.002 0.000 0.283 257 H C -0.021 175.351 175.328 0.074 0.000 0.997 257 H CA 0.784 56.916 56.048 0.140 0.000 1.269 257 H CB 0.522 30.382 29.762 0.163 0.000 1.451 257 H HN 0.566 nan 8.280 nan 0.000 0.508 258 E N 1.231 121.452 120.200 0.035 0.000 3.643 258 E HA -0.388 3.963 4.350 0.002 0.000 0.419 258 E C 1.504 178.077 176.600 -0.045 0.000 1.629 258 E CA 1.719 58.122 56.400 0.004 0.000 1.731 258 E CB -1.161 28.558 29.700 0.032 0.000 1.561 258 E HN 0.693 nan 8.360 nan 0.000 0.406 259 E N 0.892 121.071 120.200 -0.036 0.000 2.197 259 E HA -0.263 4.088 4.350 0.002 0.000 0.205 259 E C 1.934 178.503 176.600 -0.051 0.000 1.029 259 E CA 2.338 58.711 56.400 -0.045 0.000 0.828 259 E CB -0.115 29.550 29.700 -0.058 0.000 0.737 259 E HN 0.259 nan 8.360 nan 0.000 0.464 260 V N 1.136 121.012 119.914 -0.063 0.000 2.283 260 V HA -0.240 3.881 4.120 0.002 0.000 0.243 260 V C 2.561 178.587 176.094 -0.114 0.000 1.039 260 V CA 1.672 63.935 62.300 -0.061 0.000 1.016 260 V CB -0.507 31.317 31.823 0.000 0.000 0.650 260 V HN 0.374 nan 8.190 nan 0.000 0.449 261 L N -0.278 120.806 121.223 -0.231 0.000 2.079 261 L HA -0.228 4.113 4.340 0.002 0.000 0.210 261 L C 2.634 179.456 176.870 -0.080 0.000 1.081 261 L CA 1.611 56.341 54.840 -0.183 0.000 0.752 261 L CB -0.687 41.241 42.059 -0.219 0.000 0.896 261 L HN 0.429 nan 8.230 nan 0.000 0.433 262 A N 0.035 122.816 122.820 -0.064 0.000 1.827 262 A HA -0.259 4.062 4.320 0.002 0.000 0.215 262 A C 2.506 180.079 177.584 -0.019 0.000 1.212 262 A CA 2.033 54.051 52.037 -0.032 0.000 0.624 262 A CB -1.222 17.762 19.000 -0.027 0.000 0.853 262 A HN 0.418 nan 8.150 nan 0.000 0.450 263 A N -0.928 121.883 122.820 -0.016 0.000 1.944 263 A HA -0.172 4.149 4.320 0.002 0.000 0.222 263 A C 2.507 180.095 177.584 0.007 0.000 1.237 263 A CA 2.941 54.977 52.037 -0.002 0.000 0.668 263 A CB -1.769 17.231 19.000 0.000 0.000 0.830 263 A HN 1.153 nan 8.150 nan 0.000 0.471 264 G N -0.894 107.905 108.800 -0.001 0.000 2.459 264 G HA2 -0.313 3.648 3.960 0.002 0.000 0.217 264 G HA3 -0.313 3.648 3.960 0.002 0.000 0.217 264 G C 1.631 176.541 174.900 0.017 0.000 1.183 264 G CA 1.388 46.494 45.100 0.010 0.000 0.776 264 G HN 0.655 nan 8.290 nan 0.000 0.552 265 K N -0.150 120.253 120.400 0.005 0.000 2.032 265 K HA -0.125 4.196 4.320 0.002 0.000 0.209 265 K C 2.425 179.036 176.600 0.017 0.000 1.048 265 K CA 1.302 57.595 56.287 0.010 0.000 0.927 265 K CB -0.149 32.351 32.500 0.000 0.000 0.712 265 K HN 0.185 nan 8.250 nan 0.000 0.441 266 Q N -0.971 118.837 119.800 0.014 0.000 2.576 266 Q HA -0.121 4.220 4.340 0.002 0.000 0.218 266 Q C 0.903 176.919 176.000 0.028 0.000 0.983 266 Q CA 1.203 57.017 55.803 0.018 0.000 0.920 266 Q CB 0.467 29.213 28.738 0.014 0.000 0.973 266 Q HN 0.464 nan 8.270 nan 0.000 0.528 267 A N -1.894 120.948 122.820 0.036 0.000 2.710 267 A HA 0.548 4.869 4.320 0.002 0.000 0.212 267 A C 0.895 178.518 177.584 0.065 0.000 1.358 267 A CA 0.683 52.749 52.037 0.049 0.000 1.048 267 A CB 0.196 19.224 19.000 0.046 0.000 1.345 267 A HN 0.220 nan 8.150 nan 0.000 0.583 268 A N 0.879 123.734 122.820 0.059 0.000 5.568 268 A HA -0.443 3.878 4.320 0.002 0.000 0.322 268 A C 1.700 179.327 177.584 0.072 0.000 1.802 268 A CA 2.386 54.457 52.037 0.056 0.000 0.727 268 A CB -1.768 17.257 19.000 0.042 0.000 1.362 268 A HN 1.373 nan 8.150 nan 0.000 0.396 269 Q N -0.476 119.362 119.800 0.062 0.000 2.217 269 Q HA -0.299 4.042 4.340 0.002 0.000 0.209 269 Q C 1.846 177.903 176.000 0.094 0.000 0.988 269 Q CA 2.252 58.096 55.803 0.069 0.000 0.878 269 Q CB -0.414 28.354 28.738 0.050 0.000 0.909 269 Q HN 0.786 nan 8.270 nan 0.000 0.424 270 K N -0.014 120.443 120.400 0.094 0.000 2.207 270 K HA -0.215 4.106 4.320 0.002 0.000 0.208 270 K C 1.374 178.082 176.600 0.179 0.000 1.046 270 K CA 2.044 58.400 56.287 0.115 0.000 0.929 270 K CB 0.094 32.661 32.500 0.112 0.000 0.720 270 K HN 0.495 nan 8.250 nan 0.000 0.463 271 L N -3.731 117.633 121.223 0.234 0.000 1.326 271 L HA -0.259 4.082 4.340 0.002 0.000 0.056 271 L C 0.937 177.960 176.870 0.256 0.000 1.654 271 L CA 0.561 55.528 54.840 0.210 0.000 1.060 271 L CB -0.799 41.348 42.059 0.146 0.000 1.955 271 L HN 0.088 nan 8.230 nan 0.000 0.410 272 E N 0.820 121.131 120.200 0.185 0.000 2.097 272 E HA -0.310 4.041 4.350 0.002 0.000 0.196 272 E C 1.545 178.243 176.600 0.163 0.000 1.000 272 E CA 2.086 58.582 56.400 0.160 0.000 0.804 272 E CB -0.022 29.744 29.700 0.110 0.000 0.740 272 E HN 0.464 nan 8.360 nan 0.000 0.454 273 Q N 0.110 120.004 119.800 0.157 0.000 2.016 273 Q HA -0.164 4.177 4.340 0.002 0.000 0.200 273 Q C 2.134 178.235 176.000 0.168 0.000 0.978 273 Q CA 1.041 56.921 55.803 0.129 0.000 0.833 273 Q CB -0.188 28.610 28.738 0.100 0.000 0.895 273 Q HN 0.232 nan 8.270 nan 0.000 0.427 274 F N 0.608 120.603 119.950 0.076 0.000 2.063 274 F HA -0.313 4.215 4.527 0.002 0.000 0.298 274 F C 2.033 177.883 175.800 0.083 0.000 1.109 274 F CA 1.807 59.860 58.000 0.087 0.000 1.212 274 F CB -0.390 38.670 39.000 0.101 0.000 0.973 274 F HN -0.094 nan 8.300 nan 0.000 0.480 275 V N -0.717 119.428 119.914 0.385 0.000 2.295 275 V HA -0.312 3.809 4.120 0.002 0.000 0.246 275 V C 2.592 178.749 176.094 0.106 0.000 1.049 275 V CA 2.003 64.477 62.300 0.289 0.000 1.024 275 V CB -1.058 30.976 31.823 0.352 0.000 0.648 275 V HN 0.497 nan 8.190 nan 0.000 0.447 276 S N -0.310 115.453 115.700 0.105 0.000 2.368 276 S HA -0.249 4.222 4.470 0.002 0.000 0.226 276 S C 1.850 176.452 174.600 0.003 0.000 1.044 276 S CA 2.275 60.510 58.200 0.059 0.000 1.062 276 S CB -0.373 62.866 63.200 0.066 0.000 0.931 276 S HN 0.405 nan 8.310 nan 0.000 0.440 277 I N 1.252 121.798 120.570 -0.040 0.000 2.127 277 I HA -0.148 4.023 4.170 0.002 0.000 0.241 277 I C 2.253 178.293 176.117 -0.129 0.000 1.075 277 I CA 1.095 62.340 61.300 -0.093 0.000 1.334 277 I CB -0.700 37.221 38.000 -0.132 0.000 1.040 277 I HN 0.279 nan 8.210 nan 0.000 0.405 278 L N -0.743 120.352 121.223 -0.214 0.000 2.137 278 L HA -0.312 4.029 4.340 0.002 0.000 0.213 278 L C 2.468 179.270 176.870 -0.112 0.000 1.085 278 L CA 1.274 55.978 54.840 -0.227 0.000 0.760 278 L CB -0.303 41.589 42.059 -0.279 0.000 0.893 278 L HN 0.252 nan 8.230 nan 0.000 0.434 279 M N -1.020 118.553 119.600 -0.045 0.000 2.153 279 M HA -0.302 4.178 4.480 0.002 0.000 0.253 279 M C 2.292 178.579 176.300 -0.021 0.000 1.081 279 M CA 2.115 57.410 55.300 -0.007 0.000 1.076 279 M CB -1.522 31.092 32.600 0.023 0.000 1.350 279 M HN 0.429 nan 8.290 nan 0.000 0.401 280 A N -0.965 121.830 122.820 -0.042 0.000 2.119 280 A HA -0.002 4.319 4.320 0.002 0.000 0.217 280 A C 1.944 179.499 177.584 -0.049 0.000 1.153 280 A CA 1.492 53.506 52.037 -0.039 0.000 0.692 280 A CB -0.572 18.401 19.000 -0.045 0.000 0.799 280 A HN 0.601 nan 8.150 nan 0.000 0.458 281 S N -0.908 114.748 115.700 -0.073 0.000 2.575 281 S HA 0.442 4.913 4.470 0.002 0.000 0.237 281 S C 0.064 174.620 174.600 -0.072 0.000 0.975 281 S CA -0.435 57.719 58.200 -0.078 0.000 0.960 281 S CB -0.492 62.642 63.200 -0.111 0.000 0.822 281 S HN 0.300 nan 8.310 nan 0.000 0.472 282 I N 2.896 123.437 120.570 -0.050 0.000 2.315 282 I HA 0.323 4.494 4.170 0.002 0.000 0.291 282 I C -1.559 174.551 176.117 -0.011 0.000 1.006 282 I CA -2.498 58.786 61.300 -0.027 0.000 1.265 282 I CB 1.126 39.121 38.000 -0.008 0.000 1.387 282 I HN 0.028 nan 8.210 nan 0.000 0.475 283 P HA -0.138 nan 4.420 nan 0.000 0.225 283 P C -0.457 176.847 177.300 0.008 0.000 1.037 283 P CA 0.867 63.967 63.100 -0.000 0.000 0.997 283 P CB 0.230 31.932 31.700 0.003 0.000 0.612 284 L N 0.000 121.231 121.223 0.013 0.000 2.949 284 L HA 0.000 4.341 4.340 0.002 0.000 0.249 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