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 3ggs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MENGYTYEDY KNTAEWLLSH TKHRPQVAII CGSGLGGLTD KLTQAQIFDY DATA SEQUENCE GEIPNFPRST VPGHAGRLVF GFLNGRACVM MQGRFHMYEG YPLWKVTFPV DATA SEQUENCE RVFHLLGVDT LVVTNAAGGL NPKFEVGDIM LIRDHINLPG FSGQNPLRGP DATA SEQUENCE NDERFGDRFP AMSDAYDRTM RQRALSTWKQ MGEQRELQEG TYVMVAGPSF DATA SEQUENCE QTVAECRVLQ KLGADAVGMS TVPEVIVARH CGLRVFGFSL ITDKVIMDYE DATA SEQUENCE SLEKANHEEV LAAGKQAAQK LEQFVSILMA SIPLP 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 0.000 176.386 176.300 0.144 0.000 1.140 1 M CA 0.000 55.458 55.300 0.263 0.000 0.988 1 M CB 0.000 32.705 32.600 0.175 0.000 1.302 2 E N 1.241 121.529 120.200 0.148 0.000 2.400 2 E HA 0.237 4.587 4.350 0.001 0.000 0.232 2 E C 0.062 176.241 176.600 -0.702 0.000 0.988 2 E CA -0.467 55.846 56.400 -0.145 0.000 0.823 2 E CB 0.768 30.443 29.700 -0.041 0.000 1.246 2 E HN 0.262 nan 8.360 nan 0.000 0.441 3 N N 1.699 119.832 118.700 -0.946 0.000 2.417 3 N HA -0.049 4.692 4.740 0.001 0.000 0.272 3 N C 0.473 175.272 175.510 -1.184 0.000 1.304 3 N CA 0.202 52.356 53.050 -1.495 0.000 0.906 3 N CB 0.833 38.959 38.487 -0.602 0.000 1.135 3 N HN 0.548 nan 8.380 nan 0.000 0.483 4 G N 3.110 110.845 108.800 -1.775 0.000 3.496 4 G HA2 0.073 4.034 3.960 0.001 0.000 0.273 4 G HA3 0.073 4.034 3.960 0.001 0.000 0.273 4 G C -0.734 173.680 174.900 -0.809 0.000 1.279 4 G CA -0.064 44.439 45.100 -0.995 0.000 1.041 4 G HN 0.487 nan 8.290 nan 0.000 0.539 5 Y N 0.087 120.132 120.300 -0.425 0.000 2.326 5 Y HA 0.441 4.991 4.550 0.001 0.000 0.331 5 Y C 0.714 176.555 175.900 -0.098 0.000 0.962 5 Y CA -1.513 56.415 58.100 -0.287 0.000 1.167 5 Y CB 1.511 39.714 38.460 -0.427 0.000 1.148 5 Y HN 0.011 nan 8.280 nan 0.000 0.463 6 T N 1.609 116.235 114.554 0.119 0.000 2.860 6 T HA -0.026 4.324 4.350 0.001 0.000 0.299 6 T C 1.176 176.094 174.700 0.364 0.000 1.045 6 T CA 0.116 62.334 62.100 0.197 0.000 1.071 6 T CB 0.424 69.370 68.868 0.130 0.000 0.985 6 T HN 0.641 nan 8.240 nan 0.000 0.537 7 Y N 1.886 122.379 120.300 0.321 0.000 2.114 7 Y HA -0.110 4.441 4.550 0.001 0.000 0.282 7 Y C 2.471 178.547 175.900 0.294 0.000 1.165 7 Y CA 2.387 60.720 58.100 0.389 0.000 1.148 7 Y CB -0.171 38.367 38.460 0.130 0.000 0.972 7 Y HN 0.856 nan 8.280 nan 0.000 0.504 8 E N -0.374 119.974 120.200 0.247 0.000 2.265 8 E HA -0.209 4.142 4.350 0.001 0.000 0.196 8 E C 1.593 178.232 176.600 0.066 0.000 0.996 8 E CA 1.041 57.514 56.400 0.122 0.000 0.832 8 E CB -0.080 29.696 29.700 0.126 0.000 0.756 8 E HN 0.598 nan 8.360 nan 0.000 0.491 9 D N -0.021 120.416 120.400 0.062 0.000 2.084 9 D HA -0.157 4.483 4.640 0.001 0.000 0.196 9 D C 1.753 178.044 176.300 -0.016 0.000 0.985 9 D CA 1.129 55.132 54.000 0.006 0.000 0.826 9 D CB -0.465 40.331 40.800 -0.006 0.000 0.978 9 D HN 0.242 nan 8.370 nan 0.000 0.456 10 Y N 1.376 121.677 120.300 0.001 0.000 2.081 10 Y HA -0.200 4.351 4.550 0.000 0.000 0.280 10 Y C 2.562 178.369 175.900 -0.155 0.000 1.163 10 Y CA 1.353 59.371 58.100 -0.137 0.000 1.135 10 Y CB -0.438 37.938 38.460 -0.140 0.000 0.970 10 Y HN -0.099 nan 8.280 nan 0.000 0.498 11 K N 0.082 120.451 120.400 -0.052 0.000 2.063 11 K HA -0.205 4.115 4.320 0.001 0.000 0.208 11 K C 1.826 178.439 176.600 0.023 0.000 1.048 11 K CA 1.616 57.852 56.287 -0.084 0.000 0.928 11 K CB -0.132 32.276 32.500 -0.154 0.000 0.713 11 K HN 0.240 nan 8.250 nan 0.000 0.442 12 N N -0.006 118.722 118.700 0.047 0.000 2.104 12 N HA -0.130 4.610 4.740 0.001 0.000 0.190 12 N C 1.676 177.268 175.510 0.135 0.000 1.024 12 N CA 1.721 54.825 53.050 0.090 0.000 0.853 12 N CB -0.629 37.903 38.487 0.074 0.000 1.008 12 N HN 0.209 nan 8.380 nan 0.000 0.424 13 T N 0.997 115.621 114.554 0.117 0.000 2.737 13 T HA -0.019 4.331 4.350 0.001 0.000 0.265 13 T C 1.979 176.798 174.700 0.197 0.000 1.038 13 T CA 1.326 63.522 62.100 0.159 0.000 1.144 13 T CB -0.355 68.632 68.868 0.198 0.000 0.866 13 T HN 0.334 nan 8.240 nan 0.000 0.434 14 A N 1.722 124.616 122.820 0.125 0.000 1.865 14 A HA -0.174 4.147 4.320 0.001 0.000 0.217 14 A C 2.188 179.850 177.584 0.130 0.000 1.191 14 A CA 1.787 53.897 52.037 0.121 0.000 0.623 14 A CB -0.641 18.396 19.000 0.062 0.000 0.826 14 A HN 0.568 nan 8.150 nan 0.000 0.444 15 E N -1.931 118.339 120.200 0.118 0.000 2.153 15 E HA -0.230 4.120 4.350 0.001 0.000 0.194 15 E C 1.746 178.431 176.600 0.142 0.000 0.988 15 E CA 1.144 57.606 56.400 0.103 0.000 0.811 15 E CB -0.217 29.537 29.700 0.090 0.000 0.746 15 E HN 0.857 nan 8.360 nan 0.000 0.466 16 W N 1.307 122.616 121.300 0.014 0.000 2.355 16 W HA -0.147 4.513 4.660 0.001 0.000 0.309 16 W C 1.737 178.229 176.519 -0.045 0.000 1.206 16 W CA 1.196 58.539 57.345 -0.002 0.000 1.284 16 W CB -0.140 29.272 29.460 -0.079 0.000 1.145 16 W HN -0.043 nan 8.180 nan 0.000 0.502 17 L N -0.086 121.261 121.223 0.208 0.000 2.046 17 L HA -0.245 4.096 4.340 0.001 0.000 0.208 17 L C 2.326 179.091 176.870 -0.176 0.000 1.077 17 L CA 0.693 55.480 54.840 -0.088 0.000 0.747 17 L CB -1.042 41.071 42.059 0.090 0.000 0.896 17 L HN 0.032 nan 8.230 nan 0.000 0.432 18 L N -0.227 120.963 121.223 -0.055 0.000 2.265 18 L HA -0.141 4.199 4.340 0.001 0.000 0.215 18 L C 2.493 179.303 176.870 -0.100 0.000 1.117 18 L CA 1.814 56.613 54.840 -0.068 0.000 0.782 18 L CB -0.862 41.191 42.059 -0.011 0.000 0.914 18 L HN 0.356 nan 8.230 nan 0.000 0.441 19 S N -3.823 111.810 115.700 -0.111 0.000 2.557 19 S HA 0.062 4.532 4.470 0.001 0.000 0.223 19 S C 1.229 175.630 174.600 -0.331 0.000 0.969 19 S CA -0.120 57.978 58.200 -0.169 0.000 0.927 19 S CB -0.246 62.870 63.200 -0.139 0.000 0.806 19 S HN 0.475 nan 8.310 nan 0.000 0.489 20 H N 0.256 119.087 119.070 -0.399 0.000 3.241 20 H HA 0.412 4.968 4.556 0.001 0.000 0.260 20 H C 0.375 175.679 175.328 -0.040 0.000 1.084 20 H CA 0.451 56.311 56.048 -0.314 0.000 1.203 20 H CB 1.130 30.506 29.762 -0.645 0.000 1.524 20 H HN 0.390 nan 8.280 nan 0.000 0.521 21 T N -0.656 113.897 114.554 -0.001 0.000 2.907 21 T HA 0.282 4.632 4.350 0.001 0.000 0.292 21 T C 0.486 175.112 174.700 -0.124 0.000 1.043 21 T CA -0.671 61.397 62.100 -0.052 0.000 1.003 21 T CB 1.410 70.175 68.868 -0.173 0.000 1.084 21 T HN 0.108 nan 8.240 nan 0.000 0.483 22 K N 0.968 121.295 120.400 -0.123 0.000 2.379 22 K HA 0.113 4.434 4.320 0.001 0.000 0.194 22 K C 0.526 177.032 176.600 -0.157 0.000 1.031 22 K CA -0.125 56.078 56.287 -0.141 0.000 1.037 22 K CB 0.058 32.469 32.500 -0.148 0.000 0.824 22 K HN 0.574 nan 8.250 nan 0.000 0.516 23 H N 1.351 120.337 119.070 -0.140 0.000 2.972 23 H HA 0.056 4.613 4.556 0.001 0.000 0.343 23 H C -0.119 175.158 175.328 -0.084 0.000 1.054 23 H CA 0.864 56.839 56.048 -0.122 0.000 1.412 23 H CB 0.663 30.358 29.762 -0.110 0.000 1.385 23 H HN -0.140 nan 8.280 nan 0.000 0.600 24 R N 3.807 124.365 120.500 0.097 0.000 2.513 24 R HA 0.231 4.571 4.340 0.001 0.000 0.283 24 R C -2.456 173.902 176.300 0.096 0.000 1.535 24 R CA -1.457 54.693 56.100 0.084 0.000 1.315 24 R CB 0.783 31.110 30.300 0.045 0.000 1.163 24 R HN 0.465 nan 8.270 nan 0.000 0.573 25 P HA 0.044 nan 4.420 nan 0.000 0.275 25 P C -0.482 176.837 177.300 0.033 0.000 1.227 25 P CA -0.204 62.929 63.100 0.054 0.000 0.781 25 P CB 1.644 33.362 31.700 0.030 0.000 0.906 26 Q N 1.329 121.141 119.800 0.021 0.000 2.349 26 Q HA 0.112 4.453 4.340 0.001 0.000 0.209 26 Q C -0.249 175.755 176.000 0.006 0.000 0.920 26 Q CA 0.692 56.512 55.803 0.029 0.000 0.901 26 Q CB 0.528 29.297 28.738 0.051 0.000 1.021 26 Q HN 0.289 nan 8.270 nan 0.000 0.519 27 V N 1.381 121.275 119.914 -0.033 0.000 2.487 27 V HA 0.622 4.743 4.120 0.001 0.000 0.298 27 V C -0.627 175.359 176.094 -0.179 0.000 1.028 27 V CA -0.725 61.540 62.300 -0.059 0.000 0.860 27 V CB 1.379 33.194 31.823 -0.014 0.000 0.991 27 V HN 0.244 nan 8.190 nan 0.000 0.427 28 A N 6.094 128.780 122.820 -0.224 0.000 2.305 28 A HA 0.919 5.240 4.320 0.001 0.000 0.322 28 A C -0.702 176.729 177.584 -0.255 0.000 1.187 28 A CA -0.494 51.293 52.037 -0.417 0.000 0.825 28 A CB 0.629 19.275 19.000 -0.589 0.000 1.164 28 A HN 0.780 nan 8.150 nan 0.000 0.498 29 I N 2.880 123.297 120.570 -0.255 0.000 2.447 29 I HA 0.298 4.469 4.170 0.001 0.000 0.287 29 I C -0.898 175.165 176.117 -0.089 0.000 1.023 29 I CA -0.219 60.988 61.300 -0.155 0.000 1.083 29 I CB 1.806 39.726 38.000 -0.133 0.000 1.245 29 I HN 0.499 nan 8.210 nan 0.000 0.434 30 I N 5.427 125.973 120.570 -0.041 0.000 2.312 30 I HA 0.218 4.389 4.170 0.001 0.000 0.291 30 I C -0.160 175.950 176.117 -0.011 0.000 1.031 30 I CA -0.291 61.012 61.300 0.004 0.000 1.293 30 I CB 0.818 38.828 38.000 0.015 0.000 1.403 30 I HN 0.557 nan 8.210 nan 0.000 0.484 31 C N 5.958 125.258 119.300 0.001 0.000 2.482 31 C HA 0.449 4.909 4.460 0.001 0.000 0.378 31 C C 1.308 176.309 174.990 0.019 0.000 1.284 31 C CA -0.623 58.400 59.018 0.007 0.000 1.826 31 C CB -0.446 27.299 27.740 0.008 0.000 2.473 31 C HN 0.928 nan 8.230 nan 0.000 0.562 32 G N 2.117 110.935 108.800 0.030 0.000 2.621 32 G HA2 0.356 4.316 3.960 0.001 0.000 0.271 32 G HA3 0.356 4.316 3.960 0.001 0.000 0.271 32 G C 0.106 175.039 174.900 0.056 0.000 1.236 32 G CA -0.229 44.904 45.100 0.055 0.000 0.958 32 G HN 0.826 nan 8.290 nan 0.000 0.512 33 S N -0.798 114.955 115.700 0.087 0.000 2.546 33 S HA 0.377 4.847 4.470 0.001 0.000 0.290 33 S C 1.599 176.217 174.600 0.030 0.000 1.262 33 S CA 1.142 59.377 58.200 0.058 0.000 1.083 33 S CB -0.382 62.873 63.200 0.091 0.000 0.859 33 S HN 2.257 nan 8.310 nan 0.000 0.495 34 G N 3.720 112.516 108.800 -0.007 0.000 2.176 34 G HA2 -0.209 3.752 3.960 0.001 0.000 0.253 34 G HA3 -0.209 3.752 3.960 0.001 0.000 0.253 34 G C 0.454 175.357 174.900 0.004 0.000 0.979 34 G CA 0.415 45.513 45.100 -0.004 0.000 0.641 34 G HN 0.761 nan 8.290 nan 0.000 0.530 35 L N 0.873 122.101 121.223 0.008 0.000 2.728 35 L HA 0.366 4.707 4.340 0.001 0.000 0.238 35 L C 2.541 179.415 176.870 0.007 0.000 1.143 35 L CA 0.560 55.409 54.840 0.014 0.000 0.937 35 L CB 0.192 42.266 42.059 0.025 0.000 1.225 35 L HN 0.217 nan 8.230 nan 0.000 0.507 36 G N 0.351 109.150 108.800 -0.001 0.000 2.470 36 G HA2 -0.192 3.769 3.960 0.001 0.000 0.220 36 G HA3 -0.192 3.769 3.960 0.001 0.000 0.220 36 G C 1.532 176.438 174.900 0.010 0.000 1.121 36 G CA 0.689 45.794 45.100 0.008 0.000 0.766 36 G HN 0.473 nan 8.290 nan 0.000 0.553 37 G N 0.616 109.421 108.800 0.008 0.000 2.535 37 G HA2 -0.091 3.869 3.960 0.001 0.000 0.218 37 G HA3 -0.091 3.869 3.960 0.001 0.000 0.218 37 G C 1.577 176.480 174.900 0.006 0.000 1.122 37 G CA 0.621 45.726 45.100 0.008 0.000 0.769 37 G HN 0.384 nan 8.290 nan 0.000 0.549 38 L N 1.984 123.209 121.223 0.004 0.000 2.129 38 L HA -0.124 4.216 4.340 0.001 0.000 0.212 38 L C 3.166 180.031 176.870 -0.008 0.000 1.087 38 L CA 2.588 57.428 54.840 -0.001 0.000 0.757 38 L CB -0.944 41.112 42.059 -0.006 0.000 0.896 38 L HN 0.382 nan 8.230 nan 0.000 0.434 39 T N -4.711 109.835 114.554 -0.013 0.000 2.833 39 T HA -0.185 4.166 4.350 0.001 0.000 0.269 39 T C 1.669 176.361 174.700 -0.013 0.000 1.054 39 T CA 1.212 63.298 62.100 -0.023 0.000 1.135 39 T CB -0.625 68.225 68.868 -0.029 0.000 0.869 39 T HN 0.296 nan 8.240 nan 0.000 0.466 40 D N 1.641 122.040 120.400 -0.003 0.000 2.265 40 D HA -0.043 4.598 4.640 0.001 0.000 0.208 40 D C 1.963 178.268 176.300 0.009 0.000 0.977 40 D CA 0.958 54.959 54.000 0.003 0.000 0.871 40 D CB -0.154 40.650 40.800 0.006 0.000 0.925 40 D HN 0.566 nan 8.370 nan 0.000 0.485 41 K N -0.286 120.120 120.400 0.010 0.000 2.426 41 K HA 0.109 4.430 4.320 0.001 0.000 0.193 41 K C 0.640 177.257 176.600 0.028 0.000 1.028 41 K CA -0.111 56.187 56.287 0.018 0.000 1.047 41 K CB 0.435 32.945 32.500 0.018 0.000 0.821 41 K HN 0.128 nan 8.250 nan 0.000 0.513 42 L N 2.205 123.440 121.223 0.019 0.000 2.456 42 L HA 0.017 4.358 4.340 0.001 0.000 0.272 42 L C 0.792 177.701 176.870 0.066 0.000 1.189 42 L CA -0.056 54.803 54.840 0.032 0.000 0.846 42 L CB 0.458 42.507 42.059 -0.016 0.000 1.111 42 L HN 0.160 nan 8.230 nan 0.000 0.475 43 T N -0.791 113.841 114.554 0.130 0.000 2.945 43 T HA 0.316 4.667 4.350 0.001 0.000 0.286 43 T C 0.015 174.863 174.700 0.247 0.000 1.025 43 T CA -0.764 61.432 62.100 0.161 0.000 1.039 43 T CB 1.562 70.522 68.868 0.155 0.000 1.068 43 T HN 0.656 nan 8.240 nan 0.000 0.497 44 Q N -0.568 119.364 119.800 0.220 0.000 2.453 44 Q HA -0.197 4.144 4.340 0.001 0.000 0.294 44 Q C 0.331 176.490 176.000 0.265 0.000 1.295 44 Q CA 0.378 56.346 55.803 0.276 0.000 0.853 44 Q CB -2.166 26.834 28.738 0.437 0.000 1.193 44 Q HN 1.039 nan 8.270 nan 0.000 0.461 45 A N 0.760 123.649 122.820 0.114 0.000 2.313 45 A HA 0.513 4.833 4.320 0.001 0.000 0.261 45 A C 0.116 177.717 177.584 0.027 0.000 1.090 45 A CA 0.081 52.125 52.037 0.011 0.000 0.807 45 A CB 0.994 19.986 19.000 -0.014 0.000 1.055 45 A HN 0.362 nan 8.150 nan 0.000 0.492 46 Q N 0.035 119.825 119.800 -0.016 0.000 2.345 46 Q HA 0.627 4.967 4.340 0.001 0.000 0.275 46 Q C -1.918 174.024 176.000 -0.097 0.000 1.063 46 Q CA -0.471 55.294 55.803 -0.063 0.000 0.819 46 Q CB 1.630 30.335 28.738 -0.055 0.000 1.356 46 Q HN 0.704 nan 8.270 nan 0.000 0.418 47 I N 3.231 123.667 120.570 -0.223 0.000 2.404 47 I HA 0.421 4.591 4.170 0.001 0.000 0.293 47 I C -1.147 174.761 176.117 -0.349 0.000 0.992 47 I CA -0.685 60.513 61.300 -0.171 0.000 1.149 47 I CB 1.104 39.037 38.000 -0.111 0.000 1.315 47 I HN 0.523 nan 8.210 nan 0.000 0.446 48 F N 3.659 123.674 119.950 0.109 0.000 2.460 48 F HA 0.325 4.853 4.527 0.001 0.000 0.341 48 F C 0.212 176.004 175.800 -0.014 0.000 1.130 48 F CA -0.910 57.157 58.000 0.112 0.000 0.962 48 F CB 1.103 40.241 39.000 0.231 0.000 1.171 48 F HN 0.351 nan 8.300 nan 0.000 0.436 49 D N 2.715 123.183 120.400 0.113 0.000 2.389 49 D HA -0.034 4.607 4.640 0.001 0.000 0.247 49 D C 0.982 177.296 176.300 0.023 0.000 1.128 49 D CA 0.207 54.186 54.000 -0.035 0.000 0.884 49 D CB 0.887 41.669 40.800 -0.029 0.000 1.194 49 D HN 0.437 nan 8.370 nan 0.000 0.441 50 Y N 1.710 121.948 120.300 -0.103 0.000 2.096 50 Y HA -0.220 4.331 4.550 0.001 0.000 0.278 50 Y C 2.553 178.404 175.900 -0.083 0.000 1.192 50 Y CA 1.246 59.228 58.100 -0.196 0.000 1.143 50 Y CB -1.268 37.217 38.460 0.041 0.000 0.963 50 Y HN 0.586 nan 8.280 nan 0.000 0.505 51 G N 0.149 109.037 108.800 0.147 0.000 2.550 51 G HA2 -0.316 3.645 3.960 0.001 0.000 0.222 51 G HA3 -0.316 3.645 3.960 0.001 0.000 0.222 51 G C 1.328 176.239 174.900 0.018 0.000 1.113 51 G CA 1.422 46.571 45.100 0.082 0.000 0.748 51 G HN 0.656 nan 8.290 nan 0.000 0.585 52 E N -0.496 119.709 120.200 0.009 0.000 2.474 52 E HA 0.228 4.578 4.350 0.001 0.000 0.195 52 E C 0.457 176.840 176.600 -0.361 0.000 1.039 52 E CA -0.333 56.041 56.400 -0.043 0.000 0.881 52 E CB 0.090 29.877 29.700 0.145 0.000 0.970 52 E HN 0.384 nan 8.360 nan 0.000 0.486 53 I N 3.659 124.012 120.570 -0.361 0.000 2.291 53 I HA 0.240 4.410 4.170 0.001 0.000 0.290 53 I C -2.188 173.690 176.117 -0.398 0.000 1.050 53 I CA -2.724 58.213 61.300 -0.606 0.000 1.245 53 I CB 0.584 38.369 38.000 -0.357 0.000 1.405 53 I HN -0.193 nan 8.210 nan 0.000 0.478 54 P HA -0.024 nan 4.420 nan 0.000 0.264 54 P C -0.135 177.111 177.300 -0.091 0.000 1.183 54 P CA 0.514 63.415 63.100 -0.332 0.000 0.763 54 P CB 0.231 31.688 31.700 -0.406 0.000 0.807 55 N N -1.875 116.773 118.700 -0.087 0.000 2.936 55 N HA -0.235 4.505 4.740 0.001 0.000 0.236 55 N C -0.335 174.969 175.510 -0.344 0.000 0.930 55 N CA 0.161 53.118 53.050 -0.155 0.000 0.966 55 N CB -1.836 36.556 38.487 -0.159 0.000 1.090 55 N HN 0.322 nan 8.380 nan 0.000 0.592 56 F N 1.851 121.650 119.950 -0.252 0.000 2.484 56 F HA 0.257 4.784 4.527 0.001 0.000 0.360 56 F C -1.608 174.007 175.800 -0.307 0.000 1.101 56 F CA -1.715 56.141 58.000 -0.239 0.000 1.251 56 F CB 0.532 39.499 39.000 -0.055 0.000 1.132 56 F HN -0.192 nan 8.300 nan 0.000 0.570 57 P HA -0.012 nan 4.420 nan 0.000 0.262 57 P C -0.811 176.389 177.300 -0.166 0.000 1.182 57 P CA 0.345 63.109 63.100 -0.560 0.000 0.761 57 P CB 0.390 31.231 31.700 -1.433 0.000 0.795 58 R N 2.013 122.499 120.500 -0.023 0.000 2.540 58 R HA 0.514 4.854 4.340 0.001 0.000 0.287 58 R C 0.367 176.784 176.300 0.196 0.000 0.980 58 R CA -0.481 55.684 56.100 0.107 0.000 0.966 58 R CB 1.337 31.663 30.300 0.043 0.000 1.106 58 R HN 0.435 nan 8.270 nan 0.000 0.480 59 S N -0.076 115.753 115.700 0.215 0.000 2.647 59 S HA 0.264 4.735 4.470 0.001 0.000 0.284 59 S C 0.790 175.444 174.600 0.089 0.000 1.134 59 S CA -0.566 57.758 58.200 0.206 0.000 1.027 59 S CB 1.061 64.412 63.200 0.252 0.000 1.180 59 S HN 0.708 nan 8.310 nan 0.000 0.521 60 T N -1.975 112.619 114.554 0.066 0.000 3.293 60 T HA 0.385 4.736 4.350 0.001 0.000 0.276 60 T C -0.154 174.575 174.700 0.050 0.000 1.003 60 T CA -0.492 61.630 62.100 0.037 0.000 0.916 60 T CB -0.985 67.887 68.868 0.006 0.000 1.134 60 T HN 0.575 nan 8.240 nan 0.000 0.530 61 V N 0.700 120.657 119.914 0.072 0.000 5.981 61 V HA -0.146 3.974 4.120 0.001 0.000 0.233 61 V C -1.645 174.489 176.094 0.066 0.000 0.653 61 V CA -0.217 62.123 62.300 0.068 0.000 0.677 61 V CB -2.330 29.521 31.823 0.047 0.000 0.632 61 V HN 0.568 nan 8.190 nan 0.000 0.464 62 P HA 0.494 nan 4.420 nan 0.000 0.307 62 P C 1.360 178.711 177.300 0.086 0.000 1.306 62 P CA 0.405 63.558 63.100 0.090 0.000 0.742 62 P CB 0.494 32.268 31.700 0.123 0.000 1.349 63 G N -1.655 107.203 108.800 0.095 0.000 2.404 63 G HA2 -0.145 3.816 3.960 0.001 0.000 0.215 63 G HA3 -0.145 3.816 3.960 0.001 0.000 0.215 63 G C 0.430 175.403 174.900 0.122 0.000 1.174 63 G CA 0.620 45.776 45.100 0.094 0.000 0.780 63 G HN 0.612 nan 8.290 nan 0.000 0.537 64 H N 0.889 119.988 119.070 0.049 0.000 2.741 64 H HA 0.569 5.125 4.556 0.001 0.000 0.282 64 H C -0.681 174.678 175.328 0.051 0.000 1.122 64 H CA -0.482 55.589 56.048 0.038 0.000 1.293 64 H CB 0.761 30.547 29.762 0.041 0.000 1.415 64 H HN 0.164 nan 8.280 nan 0.000 0.472 65 A N 4.634 127.327 122.820 -0.211 0.000 2.269 65 A HA 0.446 4.766 4.320 0.001 0.000 0.302 65 A C 0.866 178.190 177.584 -0.433 0.000 1.266 65 A CA -0.037 51.900 52.037 -0.167 0.000 0.894 65 A CB 0.369 19.320 19.000 -0.082 0.000 1.147 65 A HN 0.824 nan 8.150 nan 0.000 0.537 66 G N 1.536 110.114 108.800 -0.371 0.000 2.588 66 G HA2 0.593 4.554 3.960 0.001 0.000 0.278 66 G HA3 0.593 4.554 3.960 0.001 0.000 0.278 66 G C 0.081 174.202 174.900 -1.298 0.000 1.307 66 G CA -0.238 44.445 45.100 -0.695 0.000 1.016 66 G HN 1.252 nan 8.290 nan 0.000 0.503 67 R N -2.440 117.164 120.500 -1.494 0.000 2.774 67 R HA 0.466 4.807 4.340 0.001 0.000 0.279 67 R C -2.415 173.661 176.300 -0.372 0.000 1.022 67 R CA -0.982 54.528 56.100 -0.982 0.000 0.855 67 R CB 0.638 30.680 30.300 -0.430 0.000 1.279 67 R HN 0.452 nan 8.270 nan 0.000 0.485 68 L N 1.248 122.437 121.223 -0.057 0.000 2.322 68 L HA 0.595 4.936 4.340 0.001 0.000 0.281 68 L C -1.119 175.774 176.870 0.038 0.000 1.014 68 L CA -0.742 54.145 54.840 0.078 0.000 0.815 68 L CB 2.224 44.404 42.059 0.202 0.000 1.247 68 L HN 0.551 nan 8.230 nan 0.000 0.421 69 V N 4.919 124.774 119.914 -0.099 0.000 2.409 69 V HA 0.417 4.538 4.120 0.001 0.000 0.290 69 V C -0.306 175.652 176.094 -0.227 0.000 1.017 69 V CA -0.700 61.550 62.300 -0.084 0.000 0.841 69 V CB 1.105 32.878 31.823 -0.083 0.000 1.003 69 V HN 0.419 nan 8.190 nan 0.000 0.426 70 F N 2.716 122.588 119.950 -0.130 0.000 2.382 70 F HA 0.843 5.370 4.527 0.001 0.000 0.331 70 F C 1.095 176.556 175.800 -0.566 0.000 1.121 70 F CA 0.792 58.596 58.000 -0.327 0.000 1.183 70 F CB 1.667 40.496 39.000 -0.285 0.000 1.207 70 F HN 0.733 nan 8.300 nan 0.000 0.555 71 G N 0.808 109.253 108.800 -0.592 0.000 2.324 71 G HA2 0.327 4.287 3.960 0.001 0.000 0.293 71 G HA3 0.327 4.287 3.960 0.001 0.000 0.293 71 G C -2.205 172.441 174.900 -0.424 0.000 1.297 71 G CA -1.172 43.593 45.100 -0.559 0.000 0.853 71 G HN 0.260 nan 8.290 nan 0.000 0.535 72 F N -0.048 119.916 119.950 0.022 0.000 2.415 72 F HA 0.683 5.210 4.527 0.001 0.000 0.348 72 F C 0.221 176.031 175.800 0.016 0.000 1.119 72 F CA -0.709 57.319 58.000 0.046 0.000 1.069 72 F CB 1.976 41.023 39.000 0.080 0.000 1.124 72 F HN 0.348 nan 8.300 nan 0.000 0.472 73 L N 4.785 126.112 121.223 0.174 0.000 2.298 73 L HA 0.428 4.768 4.340 0.001 0.000 0.284 73 L C 0.339 177.278 176.870 0.114 0.000 1.013 73 L CA -0.353 54.549 54.840 0.104 0.000 0.824 73 L CB 0.643 42.728 42.059 0.044 0.000 1.221 73 L HN 0.679 nan 8.230 nan 0.000 0.418 74 N N 4.180 122.935 118.700 0.092 0.000 2.710 74 N HA -0.210 4.531 4.740 0.001 0.000 0.249 74 N C 0.858 176.414 175.510 0.077 0.000 1.059 74 N CA 1.662 54.753 53.050 0.068 0.000 0.720 74 N CB -0.989 37.531 38.487 0.055 0.000 0.983 74 N HN 1.288 nan 8.380 nan 0.000 0.544 75 G N -1.826 107.035 108.800 0.102 0.000 2.217 75 G HA2 -0.301 3.660 3.960 0.001 0.000 0.246 75 G HA3 -0.301 3.660 3.960 0.001 0.000 0.246 75 G C 0.001 175.042 174.900 0.235 0.000 0.990 75 G CA 0.350 45.494 45.100 0.072 0.000 0.627 75 G HN 0.486 nan 8.290 nan 0.000 0.522 76 R N 0.928 121.600 120.500 0.286 0.000 2.312 76 R HA 0.653 4.994 4.340 0.001 0.000 0.311 76 R C 0.594 177.070 176.300 0.293 0.000 1.004 76 R CA 0.206 56.473 56.100 0.279 0.000 0.902 76 R CB 1.217 31.603 30.300 0.143 0.000 1.073 76 R HN 0.647 nan 8.270 nan 0.000 0.457 77 A N 2.910 125.862 122.820 0.220 0.000 2.515 77 A HA 0.199 4.519 4.320 0.001 0.000 0.263 77 A C -0.109 177.420 177.584 -0.092 0.000 1.096 77 A CA 0.050 52.024 52.037 -0.105 0.000 0.769 77 A CB -0.108 18.889 19.000 -0.005 0.000 1.040 77 A HN 0.714 nan 8.150 nan 0.000 0.505 78 C N 1.720 120.907 119.300 -0.189 0.000 2.712 78 C HA 0.699 5.160 4.460 0.001 0.000 0.308 78 C C 0.011 174.819 174.990 -0.304 0.000 1.201 78 C CA -0.588 58.312 59.018 -0.197 0.000 1.554 78 C CB 1.627 29.266 27.740 -0.168 0.000 2.117 78 C HN 0.820 nan 8.230 nan 0.000 0.480 79 V N 4.039 123.689 119.914 -0.440 0.000 2.555 79 V HA 0.742 4.862 4.120 0.001 0.000 0.302 79 V C -0.775 174.963 176.094 -0.593 0.000 1.038 79 V CA -0.352 61.497 62.300 -0.752 0.000 0.887 79 V CB 1.717 32.889 31.823 -1.084 0.000 0.991 79 V HN 0.933 nan 8.190 nan 0.000 0.434 80 M N 6.902 126.221 119.600 -0.468 0.000 2.263 80 M HA 0.546 5.027 4.480 0.001 0.000 0.295 80 M C -1.105 175.110 176.300 -0.140 0.000 1.028 80 M CA -0.471 54.673 55.300 -0.261 0.000 0.921 80 M CB 1.845 34.334 32.600 -0.184 0.000 1.601 80 M HN 0.764 nan 8.290 nan 0.000 0.440 81 M N 4.310 123.892 119.600 -0.029 0.000 2.088 81 M HA 0.325 4.805 4.480 0.001 0.000 0.346 81 M C -1.098 175.249 176.300 0.079 0.000 1.111 81 M CA -0.130 55.246 55.300 0.127 0.000 1.017 81 M CB 0.949 33.706 32.600 0.261 0.000 1.568 81 M HN 0.676 nan 8.290 nan 0.000 0.445 82 Q N 4.178 124.018 119.800 0.065 0.000 2.394 82 Q HA 0.542 4.883 4.340 0.001 0.000 0.259 82 Q C -0.674 175.392 176.000 0.110 0.000 1.021 82 Q CA -0.170 55.669 55.803 0.059 0.000 0.805 82 Q CB 1.400 30.156 28.738 0.030 0.000 1.226 82 Q HN 1.030 nan 8.270 nan 0.000 0.476 83 G N 3.662 112.550 108.800 0.146 0.000 3.055 83 G HA2 -0.179 3.782 3.960 0.001 0.000 0.654 83 G HA3 -0.179 3.782 3.960 0.001 0.000 0.654 83 G C -0.680 174.199 174.900 -0.035 0.000 1.134 83 G CA -0.295 44.905 45.100 0.167 0.000 1.049 83 G HN 0.731 nan 8.290 nan 0.000 0.458 84 R N 0.677 121.087 120.500 -0.149 0.000 2.553 84 R HA 0.866 5.207 4.340 0.001 0.000 0.263 84 R C -0.344 175.586 176.300 -0.617 0.000 1.066 84 R CA -0.836 55.003 56.100 -0.434 0.000 1.135 84 R CB 0.764 30.865 30.300 -0.332 0.000 1.148 84 R HN 0.192 nan 8.270 nan 0.000 0.558 85 F N -0.407 119.335 119.950 -0.346 0.000 2.399 85 F HA 0.368 4.895 4.527 0.001 0.000 0.334 85 F C 0.082 175.583 175.800 -0.499 0.000 1.097 85 F CA -0.678 57.060 58.000 -0.437 0.000 1.076 85 F CB 1.229 39.717 39.000 -0.853 0.000 1.162 85 F HN 0.452 nan 8.300 nan 0.000 0.495 86 H N 1.530 120.601 119.070 0.002 0.000 2.572 86 H HA 0.319 4.876 4.556 0.001 0.000 0.359 86 H C 0.844 176.074 175.328 -0.163 0.000 1.134 86 H CA -0.838 55.063 56.048 -0.245 0.000 1.187 86 H CB 1.887 31.119 29.762 -0.882 0.000 1.597 86 H HN 0.723 nan 8.280 nan 0.000 0.524 87 M N 1.610 121.205 119.600 -0.008 0.000 2.082 87 M HA -0.233 4.248 4.480 0.001 0.000 0.258 87 M C 1.519 177.842 176.300 0.039 0.000 1.069 87 M CA 1.958 57.275 55.300 0.028 0.000 1.102 87 M CB -0.190 32.444 32.600 0.056 0.000 1.336 87 M HN 0.904 nan 8.290 nan 0.000 0.404 88 Y N -0.874 119.520 120.300 0.156 0.000 2.403 88 Y HA -0.117 4.434 4.550 0.001 0.000 0.291 88 Y C 1.432 177.370 175.900 0.063 0.000 1.143 88 Y CA 1.044 59.200 58.100 0.093 0.000 1.257 88 Y CB -1.016 37.493 38.460 0.082 0.000 0.984 88 Y HN 0.327 nan 8.280 nan 0.000 0.550 89 E N 0.515 120.744 120.200 0.047 0.000 2.482 89 E HA 0.141 4.492 4.350 0.001 0.000 0.196 89 E C 1.602 178.119 176.600 -0.138 0.000 1.047 89 E CA 0.515 56.941 56.400 0.044 0.000 0.869 89 E CB 0.042 29.766 29.700 0.040 0.000 0.836 89 E HN 0.771 nan 8.360 nan 0.000 0.520 90 G N 0.466 109.195 108.800 -0.117 0.000 2.184 90 G HA2 -0.240 3.720 3.960 0.001 0.000 0.206 90 G HA3 -0.240 3.720 3.960 0.001 0.000 0.206 90 G C -0.280 174.473 174.900 -0.245 0.000 0.995 90 G CA -0.524 44.469 45.100 -0.178 0.000 0.651 90 G HN 0.165 nan 8.290 nan 0.000 0.511 91 Y N 2.190 122.398 120.300 -0.154 0.000 2.442 91 Y HA 0.447 4.997 4.550 0.001 0.000 0.330 91 Y C -1.524 174.180 175.900 -0.326 0.000 1.129 91 Y CA -1.761 56.169 58.100 -0.282 0.000 1.365 91 Y CB 0.512 38.805 38.460 -0.280 0.000 1.233 91 Y HN 0.021 nan 8.280 nan 0.000 0.529 92 P HA 0.046 nan 4.420 nan 0.000 0.269 92 P C 0.604 177.638 177.300 -0.443 0.000 1.209 92 P CA -0.052 62.772 63.100 -0.460 0.000 0.776 92 P CB 0.838 31.982 31.700 -0.927 0.000 0.876 93 L N 1.300 122.403 121.223 -0.201 0.000 2.261 93 L HA -0.134 4.206 4.340 0.001 0.000 0.216 93 L C 2.212 179.052 176.870 -0.049 0.000 1.114 93 L CA 1.218 55.998 54.840 -0.100 0.000 0.777 93 L CB -0.759 41.292 42.059 -0.014 0.000 0.910 93 L HN 0.617 nan 8.230 nan 0.000 0.440 94 W N 0.084 121.374 121.300 -0.017 0.000 2.595 94 W HA -0.053 4.608 4.660 0.002 0.000 0.257 94 W C 1.668 178.223 176.519 0.060 0.000 1.267 94 W CA 0.221 57.583 57.345 0.029 0.000 1.300 94 W CB -0.651 28.835 29.460 0.044 0.000 1.120 94 W HN 0.119 nan 8.180 nan 0.000 0.618 95 K N 1.008 121.144 120.400 -0.440 0.000 2.128 95 K HA -0.033 4.287 4.320 0.001 0.000 0.202 95 K C 2.207 178.530 176.600 -0.462 0.000 1.050 95 K CA 1.038 57.030 56.287 -0.492 0.000 0.966 95 K CB -0.363 31.645 32.500 -0.820 0.000 0.759 95 K HN -0.072 nan 8.250 nan 0.000 0.454 96 V N 1.950 121.644 119.914 -0.366 0.000 2.282 96 V HA -0.271 3.850 4.120 0.001 0.000 0.249 96 V C 2.346 178.375 176.094 -0.110 0.000 1.057 96 V CA 2.532 64.709 62.300 -0.204 0.000 1.032 96 V CB -0.885 30.857 31.823 -0.134 0.000 0.645 96 V HN 0.550 nan 8.190 nan 0.000 0.447 97 T N -3.192 111.309 114.554 -0.087 0.000 3.107 97 T HA 0.024 4.375 4.350 0.001 0.000 0.249 97 T C 1.514 176.142 174.700 -0.119 0.000 1.096 97 T CA 0.290 62.332 62.100 -0.097 0.000 1.012 97 T CB -0.401 68.421 68.868 -0.077 0.000 0.977 97 T HN 0.357 nan 8.240 nan 0.000 0.527 98 F N 3.892 123.700 119.950 -0.237 0.000 2.120 98 F HA 0.029 4.556 4.527 0.000 0.000 0.300 98 F C -1.129 174.399 175.800 -0.454 0.000 1.095 98 F CA 0.851 58.670 58.000 -0.301 0.000 1.249 98 F CB -1.148 37.554 39.000 -0.495 0.000 0.995 98 F HN 0.165 nan 8.300 nan 0.000 0.480 99 P HA -0.163 nan 4.420 nan 0.000 0.216 99 P C 2.053 178.586 177.300 -1.278 0.000 1.150 99 P CA 1.802 64.310 63.100 -0.986 0.000 0.837 99 P CB -0.117 31.183 31.700 -0.666 0.000 0.786 100 V N 0.040 119.494 119.914 -0.768 0.000 2.407 100 V HA -0.232 3.888 4.120 0.001 0.000 0.248 100 V C 2.453 178.327 176.094 -0.366 0.000 1.055 100 V CA 1.739 63.750 62.300 -0.482 0.000 1.049 100 V CB -0.978 30.705 31.823 -0.233 0.000 0.662 100 V HN 0.116 nan 8.190 nan 0.000 0.455 101 R N -0.331 119.883 120.500 -0.476 0.000 2.092 101 R HA -0.078 4.263 4.340 0.001 0.000 0.231 101 R C 2.273 178.430 176.300 -0.239 0.000 1.119 101 R CA 1.230 57.049 56.100 -0.469 0.000 0.970 101 R CB -0.592 29.109 30.300 -0.998 0.000 0.864 101 R HN 0.421 nan 8.270 nan 0.000 0.440 102 V N 1.093 120.752 119.914 -0.425 0.000 2.332 102 V HA -0.251 3.869 4.120 0.001 0.000 0.248 102 V C 2.130 178.257 176.094 0.055 0.000 1.055 102 V CA 1.744 63.894 62.300 -0.250 0.000 1.038 102 V CB -0.591 30.979 31.823 -0.422 0.000 0.651 102 V HN 0.107 nan 8.190 nan 0.000 0.450 103 F N 0.462 120.392 119.950 -0.033 0.000 2.126 103 F HA -0.156 4.371 4.527 0.001 0.000 0.299 103 F C 2.440 178.269 175.800 0.048 0.000 1.096 103 F CA 1.696 59.706 58.000 0.016 0.000 1.255 103 F CB -1.539 37.457 39.000 -0.006 0.000 0.997 103 F HN 0.346 nan 8.300 nan 0.000 0.479 104 H N 0.353 119.518 119.070 0.158 0.000 2.290 104 H HA -0.129 4.427 4.556 0.001 0.000 0.298 104 H C 1.993 177.386 175.328 0.109 0.000 1.087 104 H CA 1.992 58.110 56.048 0.115 0.000 1.291 104 H CB -0.512 29.313 29.762 0.105 0.000 1.369 104 H HN 0.223 nan 8.280 nan 0.000 0.492 105 L N -0.239 120.990 121.223 0.011 0.000 2.362 105 L HA -0.099 4.241 4.340 0.001 0.000 0.219 105 L C 1.757 178.617 176.870 -0.017 0.000 1.134 105 L CA 0.053 54.853 54.840 -0.067 0.000 0.807 105 L CB -0.224 41.836 42.059 0.002 0.000 0.927 105 L HN 0.289 nan 8.230 nan 0.000 0.447 106 L N -0.141 121.122 121.223 0.066 0.000 2.376 106 L HA 0.036 4.376 4.340 0.001 0.000 0.219 106 L C 1.691 178.592 176.870 0.051 0.000 1.133 106 L CA 1.506 56.409 54.840 0.105 0.000 0.816 106 L CB -0.906 41.283 42.059 0.217 0.000 0.933 106 L HN 0.408 nan 8.230 nan 0.000 0.449 107 G N -1.878 106.918 108.800 -0.008 0.000 2.168 107 G HA2 -0.203 3.757 3.960 0.001 0.000 0.197 107 G HA3 -0.203 3.757 3.960 0.001 0.000 0.197 107 G C 0.250 175.158 174.900 0.012 0.000 0.997 107 G CA -0.000 45.085 45.100 -0.024 0.000 0.658 107 G HN 0.068 nan 8.290 nan 0.000 0.513 108 V N 2.010 121.951 119.914 0.045 0.000 2.655 108 V HA 0.387 4.507 4.120 0.001 0.000 0.300 108 V C 1.268 177.411 176.094 0.082 0.000 1.044 108 V CA 1.158 63.492 62.300 0.056 0.000 1.095 108 V CB 1.472 33.331 31.823 0.061 0.000 0.952 108 V HN 0.551 nan 8.190 nan 0.000 0.485 109 D N 0.935 121.378 120.400 0.071 0.000 2.469 109 D HA 0.090 4.730 4.640 0.001 0.000 0.213 109 D C 0.293 176.643 176.300 0.083 0.000 1.135 109 D CA -0.006 54.046 54.000 0.086 0.000 0.834 109 D CB 0.584 41.426 40.800 0.070 0.000 1.009 109 D HN 0.495 nan 8.370 nan 0.000 0.507 110 T N 0.742 115.340 114.554 0.074 0.000 2.921 110 T HA 0.493 4.844 4.350 0.001 0.000 0.297 110 T C -1.356 173.363 174.700 0.033 0.000 1.013 110 T CA -0.665 61.484 62.100 0.082 0.000 0.990 110 T CB 2.107 71.052 68.868 0.128 0.000 1.023 110 T HN 0.070 nan 8.240 nan 0.000 0.447 111 L N 4.388 125.618 121.223 0.010 0.000 2.325 111 L HA 0.826 5.167 4.340 0.001 0.000 0.281 111 L C -0.617 176.133 176.870 -0.200 0.000 1.004 111 L CA -0.754 54.053 54.840 -0.054 0.000 0.823 111 L CB 1.410 43.466 42.059 -0.005 0.000 1.236 111 L HN 0.533 nan 8.230 nan 0.000 0.415 112 V N 6.737 126.466 119.914 -0.308 0.000 2.435 112 V HA 0.793 4.913 4.120 0.001 0.000 0.290 112 V C -0.945 174.987 176.094 -0.271 0.000 1.030 112 V CA -0.312 61.666 62.300 -0.537 0.000 0.881 112 V CB 1.866 33.194 31.823 -0.825 0.000 0.983 112 V HN 0.706 nan 8.190 nan 0.000 0.445 113 V N 3.617 123.391 119.914 -0.233 0.000 2.448 113 V HA 0.900 5.021 4.120 0.001 0.000 0.295 113 V C 0.038 176.086 176.094 -0.077 0.000 1.025 113 V CA 0.187 62.416 62.300 -0.119 0.000 0.859 113 V CB 1.047 32.816 31.823 -0.091 0.000 0.988 113 V HN 1.131 nan 8.190 nan 0.000 0.431 114 T N 1.813 116.351 114.554 -0.027 0.000 2.912 114 T HA 0.863 5.213 4.350 0.001 0.000 0.288 114 T C -0.603 174.101 174.700 0.007 0.000 1.030 114 T CA -0.524 61.596 62.100 0.034 0.000 1.020 114 T CB 1.881 70.789 68.868 0.068 0.000 1.056 114 T HN 1.275 nan 8.240 nan 0.000 0.480 115 N N -0.168 118.548 118.700 0.025 0.000 2.823 115 N HA 0.618 5.359 4.740 0.001 0.000 0.251 115 N C -1.469 174.096 175.510 0.092 0.000 1.392 115 N CA -1.088 51.991 53.050 0.049 0.000 0.864 115 N CB 1.204 39.692 38.487 0.001 0.000 1.481 115 N HN 0.967 nan 8.380 nan 0.000 0.508 116 A N -0.291 122.603 122.820 0.123 0.000 2.303 116 A HA 0.936 5.256 4.320 0.001 0.000 0.317 116 A C -0.411 177.272 177.584 0.165 0.000 1.149 116 A CA -0.072 52.040 52.037 0.125 0.000 0.822 116 A CB 0.353 19.420 19.000 0.110 0.000 1.131 116 A HN 1.235 nan 8.150 nan 0.000 0.493 117 A N 0.589 123.496 122.820 0.145 0.000 2.594 117 A HA 0.754 5.074 4.320 0.001 0.000 0.295 117 A C 0.046 177.675 177.584 0.075 0.000 1.071 117 A CA -0.049 52.077 52.037 0.148 0.000 0.685 117 A CB 0.970 20.122 19.000 0.253 0.000 1.285 117 A HN 1.929 nan 8.150 nan 0.000 0.405 118 G N -0.073 108.725 108.800 -0.004 0.000 2.415 118 G HA2 0.524 4.484 3.960 0.001 0.000 0.269 118 G HA3 0.524 4.484 3.960 0.001 0.000 0.269 118 G C 0.372 175.284 174.900 0.021 0.000 1.209 118 G CA 0.219 45.297 45.100 -0.036 0.000 0.835 118 G HN 1.341 nan 8.290 nan 0.000 0.534 119 G N 0.715 109.548 108.800 0.056 0.000 2.338 119 G HA2 0.405 4.366 3.960 0.001 0.000 0.295 119 G HA3 0.405 4.366 3.960 0.001 0.000 0.295 119 G C 0.821 175.701 174.900 -0.033 0.000 1.132 119 G CA -0.540 44.623 45.100 0.105 0.000 0.922 119 G HN 0.530 nan 8.290 nan 0.000 0.427 120 L N 2.227 123.381 121.223 -0.114 0.000 2.253 120 L HA 0.130 4.470 4.340 0.001 0.000 0.205 120 L C 1.298 178.013 176.870 -0.258 0.000 1.078 120 L CA -0.137 54.601 54.840 -0.169 0.000 0.805 120 L CB -0.128 41.835 42.059 -0.160 0.000 0.963 120 L HN 0.397 nan 8.230 nan 0.000 0.459 121 N N 1.118 119.519 118.700 -0.499 0.000 2.452 121 N HA 0.038 4.778 4.740 0.001 0.000 0.266 121 N C -1.795 173.494 175.510 -0.368 0.000 1.175 121 N CA -1.455 51.231 53.050 -0.608 0.000 0.945 121 N CB 1.510 39.236 38.487 -1.267 0.000 1.063 121 N HN -0.160 nan 8.380 nan 0.000 0.472 122 P HA -0.163 nan 4.420 nan 0.000 0.217 122 P C 0.815 178.104 177.300 -0.019 0.000 1.151 122 P CA 1.575 64.625 63.100 -0.084 0.000 0.849 122 P CB 0.375 32.035 31.700 -0.067 0.000 0.787 123 K N -1.888 118.507 120.400 -0.010 0.000 2.147 123 K HA -0.043 4.278 4.320 0.001 0.000 0.205 123 K C 0.585 177.349 176.600 0.272 0.000 1.049 123 K CA 0.597 56.952 56.287 0.114 0.000 0.936 123 K CB -0.706 31.878 32.500 0.140 0.000 0.722 123 K HN 0.076 nan 8.250 nan 0.000 0.446 124 F N 1.466 121.409 119.950 -0.011 0.000 2.518 124 F HA 0.160 4.687 4.527 0.001 0.000 0.359 124 F C 0.631 176.429 175.800 -0.004 0.000 1.118 124 F CA -0.662 57.333 58.000 -0.010 0.000 1.287 124 F CB 0.229 39.222 39.000 -0.011 0.000 1.132 124 F HN -0.053 nan 8.300 nan 0.000 0.587 125 E N 0.289 120.579 120.200 0.150 0.000 2.277 125 E HA 0.405 4.756 4.350 0.001 0.000 0.266 125 E C -1.272 175.362 176.600 0.057 0.000 0.901 125 E CA -1.110 55.342 56.400 0.087 0.000 0.782 125 E CB 2.758 32.493 29.700 0.058 0.000 1.228 125 E HN 0.385 nan 8.360 nan 0.000 0.424 126 V N 2.940 122.885 119.914 0.053 0.000 2.625 126 V HA 0.225 4.345 4.120 0.001 0.000 0.305 126 V C 0.975 177.086 176.094 0.028 0.000 1.055 126 V CA 2.269 64.594 62.300 0.043 0.000 1.209 126 V CB -0.239 31.608 31.823 0.041 0.000 0.877 126 V HN 0.945 nan 8.190 nan 0.000 0.489 127 G N 4.198 113.011 108.800 0.022 0.000 2.213 127 G HA2 -0.193 3.768 3.960 0.001 0.000 0.226 127 G HA3 -0.193 3.768 3.960 0.001 0.000 0.226 127 G C -0.041 174.854 174.900 -0.008 0.000 0.992 127 G CA 0.142 45.251 45.100 0.015 0.000 0.632 127 G HN 0.818 nan 8.290 nan 0.000 0.511 128 D N 0.367 120.739 120.400 -0.046 0.000 2.382 128 D HA 0.488 5.129 4.640 0.001 0.000 0.240 128 D C 0.829 177.036 176.300 -0.155 0.000 1.146 128 D CA 0.317 54.237 54.000 -0.134 0.000 0.897 128 D CB 0.752 41.402 40.800 -0.250 0.000 1.197 128 D HN 0.347 nan 8.370 nan 0.000 0.432 129 I N 1.716 122.149 120.570 -0.229 0.000 2.354 129 I HA 0.246 4.417 4.170 0.001 0.000 0.292 129 I C 0.035 175.997 176.117 -0.258 0.000 0.989 129 I CA -0.469 60.715 61.300 -0.195 0.000 1.188 129 I CB 1.337 39.194 38.000 -0.238 0.000 1.342 129 I HN 0.092 nan 8.210 nan 0.000 0.457 130 M N 7.379 126.903 119.600 -0.127 0.000 2.101 130 M HA 0.388 4.869 4.480 0.001 0.000 0.340 130 M C -1.017 175.322 176.300 0.064 0.000 1.057 130 M CA -0.770 54.450 55.300 -0.135 0.000 0.984 130 M CB 1.236 33.758 32.600 -0.130 0.000 1.560 130 M HN 0.510 nan 8.290 nan 0.000 0.435 131 L N 6.203 127.460 121.223 0.056 0.000 2.534 131 L HA 0.189 4.529 4.340 0.001 0.000 0.271 131 L C -0.529 176.250 176.870 -0.153 0.000 1.178 131 L CA 0.075 54.888 54.840 -0.045 0.000 0.907 131 L CB 0.351 42.414 42.059 0.008 0.000 1.164 131 L HN 0.722 nan 8.230 nan 0.000 0.482 132 I N 5.859 126.247 120.570 -0.304 0.000 2.421 132 I HA 0.016 4.186 4.170 0.001 0.000 0.291 132 I C 1.223 177.046 176.117 -0.488 0.000 1.089 132 I CA 0.212 61.263 61.300 -0.416 0.000 1.354 132 I CB 0.844 38.474 38.000 -0.616 0.000 1.413 132 I HN 0.678 nan 8.210 nan 0.000 0.513 133 R N 3.587 123.898 120.500 -0.315 0.000 2.156 133 R HA 0.093 4.434 4.340 0.001 0.000 0.207 133 R C 0.171 176.366 176.300 -0.175 0.000 1.040 133 R CA 0.807 56.802 56.100 -0.176 0.000 1.013 133 R CB 0.427 30.690 30.300 -0.061 0.000 0.931 133 R HN 0.691 nan 8.270 nan 0.000 0.465 134 D N -1.397 118.838 120.400 -0.275 0.000 2.665 134 D HA 0.160 4.801 4.640 0.001 0.000 0.287 134 D C -1.576 174.692 176.300 -0.055 0.000 1.266 134 D CA -0.503 53.441 54.000 -0.094 0.000 0.830 134 D CB 1.357 42.147 40.800 -0.017 0.000 1.356 134 D HN 0.323 nan 8.370 nan 0.000 0.437 135 H N -1.207 117.958 119.070 0.158 0.000 2.977 135 H HA 0.678 5.234 4.556 0.001 0.000 0.350 135 H C -0.943 174.438 175.328 0.088 0.000 1.238 135 H CA -0.947 55.192 56.048 0.152 0.000 1.124 135 H CB 1.436 31.360 29.762 0.271 0.000 1.866 135 H HN 0.241 nan 8.280 nan 0.000 0.550 136 I N 2.010 122.755 120.570 0.293 0.000 2.447 136 I HA 0.089 4.260 4.170 0.001 0.000 0.287 136 I C -0.427 175.691 176.117 0.002 0.000 1.023 136 I CA -0.677 60.698 61.300 0.125 0.000 1.083 136 I CB 1.665 39.705 38.000 0.067 0.000 1.245 136 I HN 0.494 nan 8.210 nan 0.000 0.434 137 N N 6.635 125.237 118.700 -0.164 0.000 2.949 137 N HA 0.200 4.941 4.740 0.001 0.000 0.243 137 N C 0.610 175.852 175.510 -0.446 0.000 1.113 137 N CA -0.320 52.566 53.050 -0.273 0.000 0.980 137 N CB 0.648 38.992 38.487 -0.239 0.000 1.256 137 N HN 0.480 nan 8.380 nan 0.000 0.508 138 L N 3.465 124.543 121.223 -0.243 0.000 2.042 138 L HA 0.015 4.356 4.340 0.001 0.000 0.210 138 L C -0.596 176.263 176.870 -0.018 0.000 1.076 138 L CA 1.700 56.489 54.840 -0.085 0.000 0.749 138 L CB -1.371 40.708 42.059 0.034 0.000 0.893 138 L HN 0.428 nan 8.230 nan 0.000 0.432 139 P HA -0.105 nan 4.420 nan 0.000 0.216 139 P C 1.644 178.948 177.300 0.005 0.000 1.150 139 P CA 1.609 64.714 63.100 0.008 0.000 0.837 139 P CB -0.198 31.504 31.700 0.003 0.000 0.786 140 G N -1.199 107.558 108.800 -0.072 0.000 2.422 140 G HA2 -0.243 3.717 3.960 0.001 0.000 0.218 140 G HA3 -0.243 3.717 3.960 0.001 0.000 0.218 140 G C 1.117 176.051 174.900 0.057 0.000 1.140 140 G CA 0.207 45.279 45.100 -0.047 0.000 0.775 140 G HN 0.115 nan 8.290 nan 0.000 0.545 141 F N 1.785 121.760 119.950 0.043 0.000 2.307 141 F HA -0.002 4.525 4.527 0.000 0.000 0.301 141 F C 2.340 178.160 175.800 0.033 0.000 1.076 141 F CA 0.949 58.972 58.000 0.038 0.000 1.383 141 F CB -0.063 38.957 39.000 0.033 0.000 1.055 141 F HN 0.078 nan 8.300 nan 0.000 0.526 142 S N -1.666 114.162 115.700 0.214 0.000 2.650 142 S HA 0.481 4.951 4.470 0.001 0.000 0.240 142 S C 1.524 176.180 174.600 0.095 0.000 1.007 142 S CA 0.346 58.628 58.200 0.135 0.000 0.984 142 S CB 0.756 64.027 63.200 0.118 0.000 0.910 142 S HN 0.486 nan 8.310 nan 0.000 0.509 143 G N 1.383 110.238 108.800 0.092 0.000 2.316 143 G HA2 -0.164 3.797 3.960 0.001 0.000 0.203 143 G HA3 -0.164 3.797 3.960 0.001 0.000 0.203 143 G C 0.007 174.943 174.900 0.060 0.000 0.999 143 G CA -0.600 44.543 45.100 0.071 0.000 0.649 143 G HN 0.327 nan 8.290 nan 0.000 0.489 144 Q N 1.517 121.350 119.800 0.055 0.000 2.844 144 Q HA 0.278 4.619 4.340 0.001 0.000 0.235 144 Q C -0.449 175.565 176.000 0.024 0.000 1.336 144 Q CA -0.020 55.808 55.803 0.042 0.000 1.026 144 Q CB 0.251 29.012 28.738 0.039 0.000 1.513 144 Q HN 0.525 nan 8.270 nan 0.000 0.577 145 N N 1.976 120.693 118.700 0.028 0.000 2.258 145 N HA 0.284 5.025 4.740 0.001 0.000 0.299 145 N C -2.157 173.362 175.510 0.015 0.000 1.047 145 N CA -1.892 51.163 53.050 0.009 0.000 0.814 145 N CB 2.229 40.724 38.487 0.014 0.000 1.413 145 N HN -0.007 nan 8.380 nan 0.000 0.478 146 P HA -0.019 nan 4.420 nan 0.000 0.230 146 P C 1.034 178.322 177.300 -0.020 0.000 1.158 146 P CA 0.356 63.465 63.100 0.015 0.000 0.769 146 P CB 0.586 32.274 31.700 -0.020 0.000 0.807 147 L N -0.878 120.297 121.223 -0.080 0.000 2.591 147 L HA 0.157 4.498 4.340 0.001 0.000 0.228 147 L C 1.444 178.263 176.870 -0.085 0.000 1.133 147 L CA 0.082 54.829 54.840 -0.155 0.000 0.880 147 L CB -1.338 40.572 42.059 -0.248 0.000 1.033 147 L HN -0.101 nan 8.230 nan 0.000 0.450 148 R N 0.881 121.368 120.500 -0.021 0.000 2.538 148 R HA 0.367 4.708 4.340 0.001 0.000 0.282 148 R C 0.451 176.742 176.300 -0.014 0.000 1.009 148 R CA 1.168 57.268 56.100 -0.000 0.000 1.063 148 R CB -0.070 30.250 30.300 0.033 0.000 0.945 148 R HN 0.389 nan 8.270 nan 0.000 0.414 149 G N 4.583 113.369 108.800 -0.023 0.000 2.362 149 G HA2 -0.154 3.807 3.960 0.001 0.000 0.517 149 G HA3 -0.154 3.807 3.960 0.001 0.000 0.517 149 G C -2.697 172.179 174.900 -0.040 0.000 1.256 149 G CA -0.859 44.219 45.100 -0.036 0.000 1.027 149 G HN 0.535 nan 8.290 nan 0.000 0.491 150 P HA 0.339 nan 4.420 nan 0.000 0.272 150 P C -0.364 176.922 177.300 -0.023 0.000 1.230 150 P CA -0.249 62.834 63.100 -0.029 0.000 0.788 150 P CB 0.685 32.375 31.700 -0.016 0.000 0.949 151 N N 0.685 119.366 118.700 -0.031 0.000 2.509 151 N HA 0.161 4.902 4.740 0.001 0.000 0.287 151 N C -1.006 174.532 175.510 0.046 0.000 1.121 151 N CA -0.279 52.774 53.050 0.004 0.000 0.977 151 N CB 0.552 39.016 38.487 -0.038 0.000 1.167 151 N HN 0.235 nan 8.380 nan 0.000 0.476 152 D N 1.565 122.043 120.400 0.130 0.000 2.453 152 D HA 0.118 4.759 4.640 0.001 0.000 0.238 152 D C 0.218 176.537 176.300 0.031 0.000 1.088 152 D CA -0.260 53.790 54.000 0.082 0.000 0.854 152 D CB 1.106 42.025 40.800 0.197 0.000 1.076 152 D HN 0.644 nan 8.370 nan 0.000 0.533 153 E N 2.443 122.607 120.200 -0.061 0.000 2.333 153 E HA -0.117 4.234 4.350 0.001 0.000 0.198 153 E C 1.472 177.978 176.600 -0.156 0.000 1.007 153 E CA 0.950 57.296 56.400 -0.091 0.000 0.845 153 E CB 0.262 29.909 29.700 -0.089 0.000 0.766 153 E HN 0.361 nan 8.360 nan 0.000 0.507 154 R N -1.134 119.206 120.500 -0.268 0.000 2.237 154 R HA -0.089 4.251 4.340 0.001 0.000 0.219 154 R C 1.088 177.169 176.300 -0.365 0.000 1.080 154 R CA 0.903 56.763 56.100 -0.399 0.000 0.995 154 R CB -0.005 29.806 30.300 -0.815 0.000 0.875 154 R HN 0.229 nan 8.270 nan 0.000 0.462 155 F N -1.244 118.630 119.950 -0.126 0.000 2.419 155 F HA 0.331 4.858 4.527 0.000 0.000 0.283 155 F C 1.407 176.901 175.800 -0.510 0.000 1.044 155 F CA 0.740 58.595 58.000 -0.242 0.000 1.376 155 F CB 0.099 39.027 39.000 -0.120 0.000 1.131 155 F HN 0.012 nan 8.300 nan 0.000 0.585 156 G N -1.192 107.355 108.800 -0.421 0.000 2.428 156 G HA2 0.275 4.235 3.960 0.001 0.000 0.304 156 G HA3 0.275 4.235 3.960 0.001 0.000 0.304 156 G C -1.867 172.860 174.900 -0.289 0.000 1.303 156 G CA -0.842 43.849 45.100 -0.682 0.000 0.825 156 G HN -0.201 nan 8.290 nan 0.000 0.484 157 D N -0.254 120.052 120.400 -0.157 0.000 2.358 157 D HA 0.286 4.927 4.640 0.001 0.000 0.244 157 D C 1.399 177.734 176.300 0.058 0.000 1.163 157 D CA -0.574 53.420 54.000 -0.009 0.000 0.945 157 D CB 1.229 42.042 40.800 0.022 0.000 1.152 157 D HN 0.264 nan 8.370 nan 0.000 0.451 158 R N 0.279 120.695 120.500 -0.140 0.000 2.081 158 R HA -0.055 4.285 4.340 0.001 0.000 0.235 158 R C 0.127 176.110 176.300 -0.529 0.000 1.131 158 R CA 1.016 56.834 56.100 -0.469 0.000 0.960 158 R CB -0.106 29.644 30.300 -0.916 0.000 0.856 158 R HN 0.357 nan 8.270 nan 0.000 0.436 159 F N 2.008 122.002 119.950 0.074 0.000 2.531 159 F HA 0.350 4.877 4.527 -0.000 0.000 0.333 159 F C -1.873 173.965 175.800 0.063 0.000 1.292 159 F CA -2.695 55.339 58.000 0.057 0.000 1.184 159 F CB 0.724 39.748 39.000 0.041 0.000 1.426 159 F HN -0.083 nan 8.300 nan 0.000 0.559 160 P HA 0.344 nan 4.420 nan 0.000 0.275 160 P C -0.321 177.053 177.300 0.123 0.000 1.227 160 P CA -0.195 62.998 63.100 0.156 0.000 0.781 160 P CB 1.405 33.214 31.700 0.181 0.000 0.906 161 A N 3.542 126.413 122.820 0.085 0.000 2.388 161 A HA 0.395 4.715 4.320 0.001 0.000 0.257 161 A C 0.925 178.531 177.584 0.037 0.000 1.095 161 A CA -0.205 51.868 52.037 0.059 0.000 0.791 161 A CB -0.016 19.008 19.000 0.041 0.000 1.029 161 A HN 0.542 nan 8.150 nan 0.000 0.489 162 M N 1.740 121.355 119.600 0.026 0.000 2.347 162 M HA 0.090 4.571 4.480 0.001 0.000 0.324 162 M C 1.558 177.835 176.300 -0.039 0.000 1.028 162 M CA 0.273 55.565 55.300 -0.012 0.000 0.988 162 M CB -0.478 32.127 32.600 0.009 0.000 1.528 162 M HN 0.729 nan 8.290 nan 0.000 0.550 163 S N 2.417 118.111 115.700 -0.009 0.000 2.392 163 S HA -0.145 4.326 4.470 0.001 0.000 0.232 163 S C 0.967 175.564 174.600 -0.005 0.000 1.041 163 S CA 2.061 60.259 58.200 -0.004 0.000 1.026 163 S CB -0.209 62.997 63.200 0.009 0.000 0.845 163 S HN 0.639 nan 8.310 nan 0.000 0.465 164 D N -0.554 119.837 120.400 -0.015 0.000 2.788 164 D HA 0.493 5.134 4.640 0.001 0.000 0.289 164 D C 0.789 177.060 176.300 -0.049 0.000 1.340 164 D CA 0.223 54.217 54.000 -0.009 0.000 0.831 164 D CB -0.156 40.644 40.800 -0.001 0.000 1.103 164 D HN 0.163 nan 8.370 nan 0.000 0.476 165 A N -0.009 122.743 122.820 -0.113 0.000 1.877 165 A HA -0.124 4.196 4.320 0.001 0.000 0.216 165 A C 0.371 177.705 177.584 -0.417 0.000 1.186 165 A CA 0.786 52.639 52.037 -0.306 0.000 0.620 165 A CB -0.759 17.948 19.000 -0.488 0.000 0.822 165 A HN 0.340 nan 8.150 nan 0.000 0.443 166 Y N 1.060 121.353 120.300 -0.012 0.000 2.676 166 Y HA 0.358 4.909 4.550 0.001 0.000 0.338 166 Y C 0.095 176.001 175.900 0.010 0.000 1.057 166 Y CA -1.541 56.562 58.100 0.005 0.000 1.314 166 Y CB -0.332 38.119 38.460 -0.015 0.000 1.164 166 Y HN 0.306 nan 8.280 nan 0.000 0.509 167 D N 1.951 122.404 120.400 0.090 0.000 2.877 167 D HA -0.170 4.471 4.640 0.001 0.000 0.220 167 D C 1.472 177.796 176.300 0.039 0.000 1.089 167 D CA 0.737 54.768 54.000 0.052 0.000 0.811 167 D CB 0.805 41.636 40.800 0.051 0.000 1.162 167 D HN 0.589 nan 8.370 nan 0.000 0.513 168 R N 1.978 122.491 120.500 0.022 0.000 2.075 168 R HA -0.120 4.220 4.340 0.001 0.000 0.232 168 R C 1.808 178.102 176.300 -0.010 0.000 1.126 168 R CA 1.647 57.755 56.100 0.013 0.000 0.963 168 R CB -0.153 30.155 30.300 0.014 0.000 0.858 168 R HN 0.547 nan 8.270 nan 0.000 0.435 169 T N 1.107 115.648 114.554 -0.022 0.000 2.684 169 T HA -0.162 4.189 4.350 0.001 0.000 0.267 169 T C 1.719 176.368 174.700 -0.084 0.000 1.036 169 T CA 1.503 63.578 62.100 -0.041 0.000 1.148 169 T CB -0.067 68.777 68.868 -0.040 0.000 0.863 169 T HN 0.156 nan 8.240 nan 0.000 0.436 170 M N 0.716 120.227 119.600 -0.148 0.000 2.229 170 M HA 0.078 4.558 4.480 0.001 0.000 0.264 170 M C 2.229 178.405 176.300 -0.206 0.000 1.063 170 M CA 1.238 56.348 55.300 -0.317 0.000 1.114 170 M CB -1.011 31.196 32.600 -0.656 0.000 1.387 170 M HN 0.179 nan 8.290 nan 0.000 0.420 171 R N -0.112 120.335 120.500 -0.088 0.000 2.092 171 R HA -0.113 4.227 4.340 0.001 0.000 0.231 171 R C 2.248 178.558 176.300 0.016 0.000 1.119 171 R CA 1.133 57.223 56.100 -0.017 0.000 0.970 171 R CB -0.138 30.167 30.300 0.008 0.000 0.864 171 R HN 0.541 nan 8.270 nan 0.000 0.440 172 Q N -0.262 119.540 119.800 0.003 0.000 2.123 172 Q HA -0.097 4.244 4.340 0.001 0.000 0.199 172 Q C 2.021 178.045 176.000 0.040 0.000 0.966 172 Q CA 1.143 56.961 55.803 0.024 0.000 0.845 172 Q CB 0.051 28.796 28.738 0.013 0.000 0.907 172 Q HN 0.283 nan 8.270 nan 0.000 0.439 173 R N 0.209 120.714 120.500 0.008 0.000 2.119 173 R HA 0.013 4.354 4.340 0.001 0.000 0.222 173 R C 2.283 178.641 176.300 0.096 0.000 1.088 173 R CA 0.811 56.924 56.100 0.022 0.000 0.984 173 R CB -0.233 30.040 30.300 -0.046 0.000 0.884 173 R HN 0.168 nan 8.270 nan 0.000 0.447 174 A N 1.553 124.438 122.820 0.108 0.000 1.851 174 A HA -0.177 4.144 4.320 0.001 0.000 0.216 174 A C 2.131 179.980 177.584 0.442 0.000 1.195 174 A CA 1.311 53.548 52.037 0.333 0.000 0.622 174 A CB -0.744 18.479 19.000 0.372 0.000 0.831 174 A HN 0.191 nan 8.150 nan 0.000 0.444 175 L N -0.457 120.923 121.223 0.260 0.000 2.127 175 L HA -0.172 4.168 4.340 0.001 0.000 0.211 175 L C 2.923 179.926 176.870 0.221 0.000 1.089 175 L CA 1.412 56.376 54.840 0.206 0.000 0.757 175 L CB -0.309 41.816 42.059 0.110 0.000 0.899 175 L HN 0.552 nan 8.230 nan 0.000 0.434 176 S N -0.900 114.911 115.700 0.186 0.000 2.345 176 S HA -0.177 4.294 4.470 0.001 0.000 0.219 176 S C 2.022 176.733 174.600 0.185 0.000 1.031 176 S CA 1.902 60.192 58.200 0.150 0.000 0.984 176 S CB -0.195 63.066 63.200 0.101 0.000 0.874 176 S HN 0.408 nan 8.310 nan 0.000 0.451 177 T N 1.622 116.321 114.554 0.241 0.000 2.720 177 T HA -0.146 4.205 4.350 0.001 0.000 0.268 177 T C 1.381 176.243 174.700 0.271 0.000 1.037 177 T CA 1.391 63.651 62.100 0.266 0.000 1.144 177 T CB -0.548 68.539 68.868 0.366 0.000 0.864 177 T HN 0.625 nan 8.240 nan 0.000 0.444 178 W N 2.209 123.586 121.300 0.128 0.000 2.338 178 W HA -0.147 4.514 4.660 0.001 0.000 0.304 178 W C 1.973 178.452 176.519 -0.068 0.000 1.212 178 W CA 1.328 58.607 57.345 -0.109 0.000 1.264 178 W CB -0.280 29.052 29.460 -0.214 0.000 1.142 178 W HN 0.270 nan 8.180 nan 0.000 0.512 179 K N -0.097 120.419 120.400 0.194 0.000 2.057 179 K HA -0.254 4.067 4.320 0.001 0.000 0.207 179 K C 2.121 178.714 176.600 -0.012 0.000 1.049 179 K CA 2.250 58.593 56.287 0.094 0.000 0.931 179 K CB -0.506 32.062 32.500 0.114 0.000 0.714 179 K HN 0.350 nan 8.250 nan 0.000 0.440 180 Q N -0.167 119.631 119.800 -0.003 0.000 2.425 180 Q HA 0.040 4.381 4.340 0.001 0.000 0.204 180 Q C 1.607 177.560 176.000 -0.079 0.000 0.933 180 Q CA 0.494 56.280 55.803 -0.028 0.000 0.939 180 Q CB 0.055 28.796 28.738 0.005 0.000 1.044 180 Q HN 0.277 nan 8.270 nan 0.000 0.513 181 M N 0.764 120.273 119.600 -0.151 0.000 2.319 181 M HA 0.071 4.552 4.480 0.001 0.000 0.265 181 M C 0.810 176.942 176.300 -0.279 0.000 1.068 181 M CA 1.218 56.373 55.300 -0.242 0.000 1.118 181 M CB 0.124 32.482 32.600 -0.404 0.000 1.395 181 M HN 0.493 nan 8.290 nan 0.000 0.435 182 G N 2.199 110.829 108.800 -0.283 0.000 2.368 182 G HA2 -0.165 3.796 3.960 0.001 0.000 0.290 182 G HA3 -0.165 3.796 3.960 0.001 0.000 0.290 182 G C -0.483 174.253 174.900 -0.273 0.000 1.098 182 G CA -0.330 44.640 45.100 -0.216 0.000 1.073 182 G HN 0.376 nan 8.290 nan 0.000 0.511 183 E N -0.731 119.219 120.200 -0.417 0.000 2.319 183 E HA 0.318 4.668 4.350 0.001 0.000 0.268 183 E C 1.218 177.742 176.600 -0.125 0.000 1.050 183 E CA -0.722 55.444 56.400 -0.391 0.000 0.878 183 E CB 1.178 30.394 29.700 -0.806 0.000 1.066 183 E HN 0.374 nan 8.360 nan 0.000 0.406 184 Q N 1.099 120.860 119.800 -0.065 0.000 2.079 184 Q HA -0.066 4.275 4.340 0.001 0.000 0.200 184 Q C 0.053 176.091 176.000 0.063 0.000 0.974 184 Q CA 1.355 57.157 55.803 -0.001 0.000 0.840 184 Q CB 0.397 29.132 28.738 -0.006 0.000 0.898 184 Q HN 0.133 nan 8.270 nan 0.000 0.430 185 R N 1.482 122.058 120.500 0.127 0.000 2.349 185 R HA 0.168 4.508 4.340 0.001 0.000 0.299 185 R C -0.495 175.990 176.300 0.309 0.000 1.027 185 R CA -0.393 55.808 56.100 0.169 0.000 0.958 185 R CB 0.936 31.319 30.300 0.139 0.000 1.047 185 R HN 0.208 nan 8.270 nan 0.000 0.468 186 E N 1.602 121.895 120.200 0.156 0.000 2.392 186 E HA -0.023 4.327 4.350 0.001 0.000 0.264 186 E C -0.721 175.741 176.600 -0.230 0.000 1.024 186 E CA -0.402 56.049 56.400 0.085 0.000 0.903 186 E CB 0.457 30.169 29.700 0.020 0.000 0.963 186 E HN 0.270 nan 8.360 nan 0.000 0.432 187 L N 5.099 125.924 121.223 -0.663 0.000 2.456 187 L HA 0.116 4.457 4.340 0.001 0.000 0.277 187 L C -0.407 176.190 176.870 -0.454 0.000 1.124 187 L CA 0.315 54.559 54.840 -0.994 0.000 0.880 187 L CB 0.290 41.579 42.059 -1.283 0.000 1.192 187 L HN 0.535 nan 8.230 nan 0.000 0.463 188 Q N 4.124 123.671 119.800 -0.421 0.000 2.443 188 Q HA 0.305 4.646 4.340 0.001 0.000 0.232 188 Q C -0.490 175.397 176.000 -0.190 0.000 1.026 188 Q CA -0.021 55.594 55.803 -0.314 0.000 0.924 188 Q CB 0.971 29.295 28.738 -0.690 0.000 1.256 188 Q HN 0.698 nan 8.270 nan 0.000 0.519 189 E N -1.258 118.919 120.200 -0.038 0.000 2.321 189 E HA 0.593 4.943 4.350 0.001 0.000 0.281 189 E C -1.210 175.460 176.600 0.116 0.000 0.910 189 E CA -0.336 56.073 56.400 0.015 0.000 0.770 189 E CB 1.398 31.098 29.700 -0.000 0.000 1.225 189 E HN 0.723 nan 8.360 nan 0.000 0.417 190 G N 1.294 110.151 108.800 0.094 0.000 2.348 190 G HA2 0.276 4.237 3.960 0.001 0.000 0.296 190 G HA3 0.276 4.237 3.960 0.001 0.000 0.296 190 G C -1.241 173.688 174.900 0.048 0.000 1.258 190 G CA -0.567 44.598 45.100 0.108 0.000 0.868 190 G HN 0.355 nan 8.290 nan 0.000 0.488 191 T N 0.552 115.138 114.554 0.054 0.000 2.799 191 T HA 0.483 4.833 4.350 0.001 0.000 0.286 191 T C -1.148 173.614 174.700 0.104 0.000 0.973 191 T CA 0.048 62.176 62.100 0.047 0.000 1.035 191 T CB 1.224 70.111 68.868 0.030 0.000 0.932 191 T HN 0.492 nan 8.240 nan 0.000 0.469 192 Y N 3.834 124.130 120.300 -0.007 0.000 2.341 192 Y HA 0.565 5.115 4.550 0.001 0.000 0.340 192 Y C -0.376 175.550 175.900 0.043 0.000 0.997 192 Y CA -0.823 57.287 58.100 0.018 0.000 1.149 192 Y CB 0.797 39.258 38.460 0.001 0.000 1.171 192 Y HN 0.447 nan 8.280 nan 0.000 0.494 193 V N 9.056 128.731 119.914 -0.398 0.000 2.394 193 V HA 0.340 4.460 4.120 0.001 0.000 0.282 193 V C -0.424 175.334 176.094 -0.561 0.000 1.031 193 V CA -0.775 61.335 62.300 -0.317 0.000 0.881 193 V CB 1.155 32.869 31.823 -0.182 0.000 0.982 193 V HN 0.957 nan 8.190 nan 0.000 0.451 194 M N 8.041 127.476 119.600 -0.276 0.000 2.146 194 M HA 0.516 4.997 4.480 0.001 0.000 0.357 194 M C -0.813 175.430 176.300 -0.095 0.000 1.261 194 M CA -0.438 54.768 55.300 -0.156 0.000 1.106 194 M CB 1.228 33.836 32.600 0.013 0.000 1.612 194 M HN 0.698 nan 8.290 nan 0.000 0.470 195 V N 2.651 122.525 119.914 -0.067 0.000 2.715 195 V HA 0.741 4.861 4.120 0.001 0.000 0.310 195 V C 0.538 176.668 176.094 0.060 0.000 1.054 195 V CA -0.325 61.968 62.300 -0.011 0.000 0.928 195 V CB 1.070 32.873 31.823 -0.033 0.000 1.007 195 V HN 0.968 nan 8.190 nan 0.000 0.437 196 A N 2.686 125.554 122.820 0.079 0.000 1.969 196 A HA 0.489 4.810 4.320 0.001 0.000 0.218 196 A C 1.770 179.478 177.584 0.205 0.000 1.169 196 A CA 1.477 53.593 52.037 0.131 0.000 0.635 196 A CB -1.154 17.907 19.000 0.103 0.000 0.810 196 A HN 2.835 nan 8.150 nan 0.000 0.445 197 G N -0.994 107.894 108.800 0.146 0.000 2.698 197 G HA2 -0.187 3.774 3.960 0.001 0.000 0.233 197 G HA3 -0.187 3.774 3.960 0.001 0.000 0.233 197 G C -1.038 173.931 174.900 0.115 0.000 1.352 197 G CA 0.035 45.211 45.100 0.127 0.000 0.879 197 G HN 0.386 nan 8.290 nan 0.000 0.567 198 P HA 0.148 nan 4.420 nan 0.000 0.234 198 P C 1.197 178.462 177.300 -0.058 0.000 1.175 198 P CA 1.148 64.150 63.100 -0.162 0.000 0.801 198 P CB -0.029 31.523 31.700 -0.246 0.000 0.891 199 S N 0.052 115.757 115.700 0.008 0.000 2.568 199 S HA 0.099 4.569 4.470 0.001 0.000 0.282 199 S C 0.080 174.815 174.600 0.225 0.000 1.338 199 S CA -0.421 57.809 58.200 0.050 0.000 1.045 199 S CB -0.306 62.917 63.200 0.039 0.000 0.873 199 S HN -0.156 nan 8.310 nan 0.000 0.516 200 F N 1.439 121.356 119.950 -0.055 0.000 2.375 200 F HA 0.442 4.970 4.527 0.001 0.000 0.313 200 F C 1.041 176.825 175.800 -0.026 0.000 1.176 200 F CA -1.001 56.974 58.000 -0.043 0.000 1.142 200 F CB 0.342 39.318 39.000 -0.040 0.000 1.275 200 F HN 0.569 nan 8.300 nan 0.000 0.544 201 Q N -0.073 119.777 119.800 0.084 0.000 2.299 201 Q HA 0.295 4.635 4.340 0.001 0.000 0.246 201 Q C 0.237 176.262 176.000 0.042 0.000 0.935 201 Q CA -0.376 55.439 55.803 0.020 0.000 0.887 201 Q CB 0.755 29.459 28.738 -0.058 0.000 1.223 201 Q HN 0.702 nan 8.270 nan 0.000 0.439 202 T N -2.566 112.010 114.554 0.037 0.000 2.788 202 T HA 0.217 4.567 4.350 0.001 0.000 0.280 202 T C 1.160 175.863 174.700 0.005 0.000 0.984 202 T CA -0.657 61.471 62.100 0.047 0.000 0.972 202 T CB 0.398 69.307 68.868 0.069 0.000 1.039 202 T HN 0.242 nan 8.240 nan 0.000 0.530 203 V N 1.635 121.544 119.914 -0.009 0.000 2.295 203 V HA -0.123 3.997 4.120 0.001 0.000 0.246 203 V C 3.189 179.201 176.094 -0.136 0.000 1.049 203 V CA 2.364 64.573 62.300 -0.150 0.000 1.024 203 V CB -1.758 29.811 31.823 -0.423 0.000 0.648 203 V HN 1.077 nan 8.190 nan 0.000 0.447 204 A N -0.260 122.538 122.820 -0.037 0.000 1.892 204 A HA -0.316 4.004 4.320 0.001 0.000 0.218 204 A C 2.165 179.740 177.584 -0.015 0.000 1.188 204 A CA 2.338 54.378 52.037 0.006 0.000 0.631 204 A CB -0.576 18.477 19.000 0.088 0.000 0.822 204 A HN 0.663 nan 8.150 nan 0.000 0.447 205 E N -1.133 119.063 120.200 -0.007 0.000 2.072 205 E HA -0.182 4.168 4.350 0.001 0.000 0.191 205 E C 2.143 178.720 176.600 -0.040 0.000 0.985 205 E CA 1.092 57.483 56.400 -0.013 0.000 0.801 205 E CB -0.452 29.246 29.700 -0.003 0.000 0.750 205 E HN 0.767 nan 8.360 nan 0.000 0.452 206 C N 1.536 120.801 119.300 -0.059 0.000 2.413 206 C HA -0.109 4.351 4.460 0.001 0.000 0.277 206 C C 2.550 177.490 174.990 -0.082 0.000 1.265 206 C CA 0.733 59.702 59.018 -0.082 0.000 1.752 206 C CB -0.780 26.902 27.740 -0.096 0.000 1.998 206 C HN 0.311 nan 8.230 nan 0.000 0.489 207 R N 0.686 121.137 120.500 -0.082 0.000 2.073 207 R HA -0.101 4.240 4.340 0.001 0.000 0.234 207 R C 2.413 178.683 176.300 -0.051 0.000 1.134 207 R CA 1.878 57.933 56.100 -0.074 0.000 0.952 207 R CB -1.044 29.210 30.300 -0.076 0.000 0.850 207 R HN 0.699 nan 8.270 nan 0.000 0.433 208 V N 0.488 120.380 119.914 -0.036 0.000 2.255 208 V HA -0.237 3.884 4.120 0.001 0.000 0.247 208 V C 2.122 178.201 176.094 -0.025 0.000 1.051 208 V CA 1.729 64.017 62.300 -0.021 0.000 1.018 208 V CB -0.706 31.113 31.823 -0.006 0.000 0.641 208 V HN 0.069 nan 8.190 nan 0.000 0.445 209 L N 0.388 121.590 121.223 -0.035 0.000 2.051 209 L HA -0.254 4.086 4.340 0.001 0.000 0.214 209 L C 2.862 179.699 176.870 -0.056 0.000 1.076 209 L CA 2.522 57.335 54.840 -0.046 0.000 0.758 209 L CB -1.478 40.538 42.059 -0.072 0.000 0.890 209 L HN 0.519 nan 8.230 nan 0.000 0.433 210 Q N -0.931 118.829 119.800 -0.067 0.000 2.020 210 Q HA -0.237 4.104 4.340 0.001 0.000 0.202 210 Q C 2.255 178.223 176.000 -0.053 0.000 0.982 210 Q CA 1.748 57.507 55.803 -0.074 0.000 0.838 210 Q CB -0.131 28.557 28.738 -0.083 0.000 0.899 210 Q HN 0.445 nan 8.270 nan 0.000 0.423 211 K N 0.134 120.510 120.400 -0.040 0.000 2.103 211 K HA -0.168 4.153 4.320 0.001 0.000 0.207 211 K C 1.740 178.331 176.600 -0.014 0.000 1.048 211 K CA 0.894 57.165 56.287 -0.027 0.000 0.930 211 K CB -0.079 32.408 32.500 -0.021 0.000 0.716 211 K HN 0.060 nan 8.250 nan 0.000 0.444 212 L N -0.237 120.982 121.223 -0.007 0.000 2.450 212 L HA -0.048 4.293 4.340 0.001 0.000 0.224 212 L C 1.334 178.211 176.870 0.011 0.000 1.149 212 L CA 1.709 56.558 54.840 0.015 0.000 0.816 212 L CB -0.708 41.372 42.059 0.034 0.000 0.932 212 L HN 0.518 nan 8.230 nan 0.000 0.449 213 G N -1.904 106.888 108.800 -0.014 0.000 2.131 213 G HA2 -0.160 3.801 3.960 0.001 0.000 0.223 213 G HA3 -0.160 3.801 3.960 0.001 0.000 0.223 213 G C 0.412 175.293 174.900 -0.031 0.000 0.990 213 G CA 0.005 45.092 45.100 -0.021 0.000 0.671 213 G HN 0.669 nan 8.290 nan 0.000 0.521 214 A N -0.031 122.763 122.820 -0.043 0.000 2.328 214 A HA 0.645 4.965 4.320 0.001 0.000 0.284 214 A C 0.959 178.484 177.584 -0.099 0.000 1.160 214 A CA 0.345 52.349 52.037 -0.055 0.000 0.818 214 A CB 0.501 19.461 19.000 -0.067 0.000 1.087 214 A HN 0.156 nan 8.150 nan 0.000 0.504 215 D N 0.835 121.181 120.400 -0.090 0.000 2.327 215 D HA 0.305 4.945 4.640 0.001 0.000 0.205 215 D C 0.533 176.769 176.300 -0.107 0.000 0.989 215 D CA 1.433 55.316 54.000 -0.195 0.000 0.873 215 D CB 0.552 41.267 40.800 -0.142 0.000 0.955 215 D HN 0.677 nan 8.370 nan 0.000 0.515 216 A N 0.421 123.245 122.820 0.006 0.000 2.549 216 A HA 0.544 4.865 4.320 0.001 0.000 0.297 216 A C -1.390 176.113 177.584 -0.136 0.000 1.061 216 A CA -0.592 51.471 52.037 0.044 0.000 0.690 216 A CB 2.273 21.417 19.000 0.241 0.000 1.287 216 A HN -0.064 nan 8.150 nan 0.000 0.402 217 V N 1.055 120.862 119.914 -0.179 0.000 2.680 217 V HA 0.968 5.088 4.120 0.001 0.000 0.309 217 V C 0.224 176.142 176.094 -0.293 0.000 1.052 217 V CA 0.718 62.814 62.300 -0.341 0.000 0.908 217 V CB 1.786 33.458 31.823 -0.253 0.000 1.001 217 V HN 1.960 nan 8.190 nan 0.000 0.431 218 G N 4.410 112.961 108.800 -0.414 0.000 2.682 218 G HA2 0.498 4.459 3.960 0.001 0.000 0.303 218 G HA3 0.498 4.459 3.960 0.001 0.000 0.303 218 G C -0.896 174.044 174.900 0.067 0.000 1.341 218 G CA -0.580 44.514 45.100 -0.010 0.000 0.784 218 G HN 0.692 nan 8.290 nan 0.000 0.497 219 M N 1.351 121.116 119.600 0.274 0.000 2.809 219 M HA 0.368 4.848 4.480 0.001 0.000 0.388 219 M C 0.180 176.702 176.300 0.370 0.000 1.248 219 M CA -0.336 55.151 55.300 0.312 0.000 0.885 219 M CB 0.936 33.788 32.600 0.420 0.000 1.386 219 M HN 0.618 nan 8.290 nan 0.000 0.509 220 S N -2.584 113.329 115.700 0.355 0.000 2.757 220 S HA 0.711 5.181 4.470 0.001 0.000 0.285 220 S C 0.377 175.063 174.600 0.143 0.000 1.196 220 S CA 0.248 58.575 58.200 0.210 0.000 0.856 220 S CB 1.995 65.302 63.200 0.178 0.000 1.212 220 S HN 0.249 nan 8.310 nan 0.000 0.516 221 T N -0.360 114.193 114.554 -0.003 0.000 12.518 221 T HA -0.251 4.100 4.350 0.001 0.000 0.408 221 T C 1.296 175.954 174.700 -0.070 0.000 1.526 221 T CA 1.343 63.394 62.100 -0.083 0.000 2.493 221 T CB -2.096 66.617 68.868 -0.260 0.000 2.732 221 T HN 0.993 nan 8.240 nan 0.000 0.713 222 V N 2.894 122.778 119.914 -0.049 0.000 2.287 222 V HA -0.145 3.975 4.120 0.001 0.000 0.248 222 V C -0.241 175.755 176.094 -0.164 0.000 1.053 222 V CA 2.756 64.937 62.300 -0.198 0.000 1.027 222 V CB -1.511 30.133 31.823 -0.298 0.000 0.646 222 V HN 0.408 nan 8.190 nan 0.000 0.447 223 P HA -0.176 nan 4.420 nan 0.000 0.214 223 P C 1.577 178.827 177.300 -0.082 0.000 1.163 223 P CA 1.557 64.608 63.100 -0.082 0.000 0.889 223 P CB -0.012 31.651 31.700 -0.062 0.000 0.790 224 E N -0.878 119.274 120.200 -0.080 0.000 2.110 224 E HA -0.121 4.229 4.350 0.001 0.000 0.193 224 E C 2.004 178.562 176.600 -0.071 0.000 0.988 224 E CA 0.970 57.322 56.400 -0.079 0.000 0.804 224 E CB -0.967 28.692 29.700 -0.069 0.000 0.745 224 E HN 0.000 nan 8.360 nan 0.000 0.458 225 V N 0.964 120.840 119.914 -0.064 0.000 2.261 225 V HA -0.268 3.852 4.120 0.001 0.000 0.246 225 V C 2.182 178.241 176.094 -0.058 0.000 1.047 225 V CA 1.691 63.950 62.300 -0.069 0.000 1.015 225 V CB -0.432 31.366 31.823 -0.042 0.000 0.642 225 V HN 0.279 nan 8.190 nan 0.000 0.446 226 I N 0.505 121.056 120.570 -0.033 0.000 2.194 226 I HA -0.234 3.937 4.170 0.001 0.000 0.246 226 I C 2.496 178.592 176.117 -0.034 0.000 1.093 226 I CA 2.072 63.364 61.300 -0.013 0.000 1.355 226 I CB -0.436 37.552 38.000 -0.020 0.000 1.046 226 I HN 0.388 nan 8.210 nan 0.000 0.413 227 V N -0.294 119.577 119.914 -0.071 0.000 2.871 227 V HA -0.005 4.116 4.120 0.001 0.000 0.256 227 V C 2.414 178.458 176.094 -0.083 0.000 1.082 227 V CA 1.374 63.615 62.300 -0.097 0.000 1.105 227 V CB -0.314 31.409 31.823 -0.167 0.000 0.713 227 V HN 0.301 nan 8.190 nan 0.000 0.473 228 A N 1.118 123.896 122.820 -0.071 0.000 1.858 228 A HA -0.118 4.203 4.320 0.001 0.000 0.216 228 A C 2.340 179.897 177.584 -0.044 0.000 1.190 228 A CA 1.742 53.747 52.037 -0.054 0.000 0.617 228 A CB -0.580 18.394 19.000 -0.042 0.000 0.827 228 A HN 0.505 nan 8.150 nan 0.000 0.443 229 R N -0.800 119.678 120.500 -0.037 0.000 2.092 229 R HA -0.109 4.232 4.340 0.001 0.000 0.231 229 R C 2.073 178.373 176.300 0.000 0.000 1.119 229 R CA 1.379 57.463 56.100 -0.027 0.000 0.970 229 R CB -1.231 29.047 30.300 -0.036 0.000 0.864 229 R HN 0.840 nan 8.270 nan 0.000 0.440 230 H N -0.180 118.840 119.070 -0.083 0.000 2.457 230 H HA -0.110 4.447 4.556 0.000 0.000 0.297 230 H C 1.000 176.265 175.328 -0.104 0.000 1.092 230 H CA 1.469 57.467 56.048 -0.083 0.000 1.309 230 H CB 0.353 30.054 29.762 -0.102 0.000 1.382 230 H HN 0.139 nan 8.280 nan 0.000 0.535 231 C N -0.209 118.990 119.300 -0.169 0.000 2.696 231 C HA 0.251 4.712 4.460 0.001 0.000 0.264 231 C C 1.792 176.667 174.990 -0.193 0.000 1.288 231 C CA 0.685 59.515 59.018 -0.314 0.000 1.717 231 C CB -0.261 27.246 27.740 -0.389 0.000 1.893 231 C HN 0.859 nan 8.230 nan 0.000 0.577 232 G N 0.430 109.175 108.800 -0.092 0.000 2.141 232 G HA2 -0.200 3.760 3.960 0.001 0.000 0.242 232 G HA3 -0.200 3.760 3.960 0.001 0.000 0.242 232 G C -0.188 174.722 174.900 0.016 0.000 0.982 232 G CA -0.277 44.806 45.100 -0.028 0.000 0.662 232 G HN 0.358 nan 8.290 nan 0.000 0.527 233 L N 0.613 121.846 121.223 0.018 0.000 2.426 233 L HA 0.412 4.752 4.340 0.001 0.000 0.271 233 L C 1.389 178.277 176.870 0.031 0.000 1.169 233 L CA -0.090 54.779 54.840 0.048 0.000 0.836 233 L CB 0.601 42.693 42.059 0.054 0.000 1.112 233 L HN 0.323 nan 8.230 nan 0.000 0.465 234 R N 1.722 122.256 120.500 0.056 0.000 2.442 234 R HA 0.428 4.769 4.340 0.001 0.000 0.291 234 R C -1.311 175.042 176.300 0.088 0.000 1.069 234 R CA -0.236 55.908 56.100 0.073 0.000 1.022 234 R CB 0.505 30.866 30.300 0.103 0.000 0.976 234 R HN 0.447 nan 8.270 nan 0.000 0.443 235 V N 6.312 126.269 119.914 0.072 0.000 2.604 235 V HA 0.596 4.717 4.120 0.001 0.000 0.305 235 V C -0.678 175.547 176.094 0.218 0.000 1.043 235 V CA -0.627 61.698 62.300 0.042 0.000 0.888 235 V CB 1.461 33.205 31.823 -0.132 0.000 0.995 235 V HN 0.775 nan 8.190 nan 0.000 0.429 236 F N 1.425 121.370 119.950 -0.008 0.000 2.713 236 F HA 1.014 5.541 4.527 0.001 0.000 0.311 236 F C -0.157 175.573 175.800 -0.116 0.000 1.141 236 F CA -0.376 57.612 58.000 -0.020 0.000 0.939 236 F CB 1.805 40.757 39.000 -0.080 0.000 1.325 236 F HN 0.838 nan 8.300 nan 0.000 0.453 237 G N 0.453 109.061 108.800 -0.320 0.000 2.495 237 G HA2 0.639 4.599 3.960 0.001 0.000 0.294 237 G HA3 0.639 4.599 3.960 0.001 0.000 0.294 237 G C -2.572 171.806 174.900 -0.870 0.000 1.397 237 G CA -0.993 43.807 45.100 -0.500 0.000 0.790 237 G HN 0.683 nan 8.290 nan 0.000 0.486 238 F N -0.310 119.615 119.950 -0.041 0.000 2.601 238 F HA 0.698 5.226 4.527 0.001 0.000 0.309 238 F C 0.238 176.007 175.800 -0.053 0.000 1.089 238 F CA -0.813 57.172 58.000 -0.024 0.000 0.940 238 F CB 2.790 41.812 39.000 0.036 0.000 1.273 238 F HN 0.355 nan 8.300 nan 0.000 0.450 239 S N 2.249 118.036 115.700 0.144 0.000 2.454 239 S HA 0.567 5.038 4.470 0.001 0.000 0.306 239 S C -1.190 173.471 174.600 0.102 0.000 1.100 239 S CA -0.498 57.767 58.200 0.109 0.000 1.087 239 S CB 1.478 64.765 63.200 0.145 0.000 1.019 239 S HN 0.497 nan 8.310 nan 0.000 0.480 240 L N 5.107 126.385 121.223 0.091 0.000 2.260 240 L HA 0.437 4.778 4.340 0.001 0.000 0.289 240 L C -0.780 176.126 176.870 0.060 0.000 1.057 240 L CA -0.297 54.577 54.840 0.057 0.000 0.811 240 L CB 0.182 42.276 42.059 0.059 0.000 1.184 240 L HN 0.475 nan 8.230 nan 0.000 0.429 241 I N 5.621 126.210 120.570 0.032 0.000 2.406 241 I HA 0.067 4.237 4.170 0.001 0.000 0.293 241 I C 1.544 177.696 176.117 0.058 0.000 1.101 241 I CA 0.257 61.593 61.300 0.060 0.000 1.334 241 I CB -0.005 38.030 38.000 0.059 0.000 1.421 241 I HN 0.797 nan 8.210 nan 0.000 0.513 242 T N 1.935 116.530 114.554 0.068 0.000 2.901 242 T HA 0.036 4.387 4.350 0.001 0.000 0.252 242 T C 0.511 175.248 174.700 0.062 0.000 1.035 242 T CA 0.218 62.356 62.100 0.064 0.000 1.142 242 T CB 0.176 69.088 68.868 0.075 0.000 0.869 242 T HN 0.619 nan 8.240 nan 0.000 0.442 243 D N 0.083 120.520 120.400 0.062 0.000 2.592 243 D HA 0.314 4.955 4.640 0.001 0.000 0.263 243 D C -1.325 175.003 176.300 0.047 0.000 1.132 243 D CA -0.894 53.139 54.000 0.056 0.000 0.996 243 D CB 1.815 42.654 40.800 0.066 0.000 1.442 243 D HN 0.105 nan 8.370 nan 0.000 0.486 244 K N 0.727 121.151 120.400 0.039 0.000 2.213 244 K HA 0.400 4.721 4.320 0.001 0.000 0.270 244 K C 0.044 176.645 176.600 0.000 0.000 1.002 244 K CA -0.965 55.337 56.287 0.024 0.000 0.868 244 K CB 2.276 34.792 32.500 0.028 0.000 1.093 244 K HN 0.439 nan 8.250 nan 0.000 0.454 245 V N 1.784 121.680 119.914 -0.030 0.000 2.649 245 V HA 0.252 4.372 4.120 0.001 0.000 0.292 245 V C 0.269 176.335 176.094 -0.046 0.000 1.055 245 V CA -0.770 61.501 62.300 -0.049 0.000 1.023 245 V CB 0.405 32.171 31.823 -0.094 0.000 0.992 245 V HN 0.481 nan 8.190 nan 0.000 0.480 246 I N 6.465 127.013 120.570 -0.037 0.000 2.496 246 I HA 0.216 4.387 4.170 0.001 0.000 0.285 246 I C 0.752 176.816 176.117 -0.089 0.000 1.080 246 I CA 0.141 61.412 61.300 -0.048 0.000 1.404 246 I CB 1.119 39.102 38.000 -0.027 0.000 1.403 246 I HN 1.024 nan 8.210 nan 0.000 0.539 247 M N 3.188 122.723 119.600 -0.108 0.000 2.504 247 M HA 0.406 4.887 4.480 0.001 0.000 0.370 247 M C -1.089 175.094 176.300 -0.194 0.000 1.110 247 M CA -0.422 54.791 55.300 -0.144 0.000 0.938 247 M CB 0.160 32.693 32.600 -0.112 0.000 1.460 247 M HN 0.488 nan 8.290 nan 0.000 0.535 248 D N -2.120 118.150 120.400 -0.217 0.000 2.654 248 D HA 0.249 4.890 4.640 0.001 0.000 0.231 248 D C -0.401 175.757 176.300 -0.235 0.000 1.239 248 D CA -0.779 53.060 54.000 -0.269 0.000 0.790 248 D CB 0.542 41.270 40.800 -0.121 0.000 1.480 248 D HN 0.010 nan 8.370 nan 0.000 0.442 249 Y N 0.094 120.393 120.300 -0.002 0.000 2.373 249 Y HA -0.004 4.547 4.550 0.001 0.000 0.293 249 Y C 2.292 178.193 175.900 0.001 0.000 1.129 249 Y CA 1.122 59.223 58.100 0.001 0.000 1.226 249 Y CB -0.261 38.199 38.460 0.000 0.000 1.000 249 Y HN 0.668 nan 8.280 nan 0.000 0.549 250 E N 0.171 120.444 120.200 0.122 0.000 2.049 250 E HA -0.203 4.147 4.350 0.001 0.000 0.198 250 E C 1.850 178.478 176.600 0.046 0.000 1.007 250 E CA 1.873 58.316 56.400 0.071 0.000 0.809 250 E CB -0.131 29.596 29.700 0.044 0.000 0.749 250 E HN 0.328 nan 8.360 nan 0.000 0.450 251 S N 0.334 116.047 115.700 0.022 0.000 2.561 251 S HA -0.053 4.417 4.470 0.001 0.000 0.225 251 S C 1.509 176.122 174.600 0.023 0.000 0.977 251 S CA 0.063 58.272 58.200 0.013 0.000 0.926 251 S CB -0.015 63.182 63.200 -0.006 0.000 0.769 251 S HN 0.217 nan 8.310 nan 0.000 0.533 252 L N 2.158 123.406 121.223 0.042 0.000 2.044 252 L HA 0.035 4.376 4.340 0.001 0.000 0.205 252 L C 1.971 178.875 176.870 0.056 0.000 1.075 252 L CA 1.841 56.716 54.840 0.059 0.000 0.747 252 L CB -0.649 41.479 42.059 0.115 0.000 0.903 252 L HN 0.038 nan 8.230 nan 0.000 0.435 253 E N -0.106 120.130 120.200 0.059 0.000 2.085 253 E HA -0.235 4.116 4.350 0.001 0.000 0.194 253 E C 2.106 178.725 176.600 0.031 0.000 0.994 253 E CA 1.510 57.935 56.400 0.042 0.000 0.801 253 E CB -0.147 29.576 29.700 0.039 0.000 0.743 253 E HN 0.388 nan 8.360 nan 0.000 0.453 254 K N 0.300 120.717 120.400 0.029 0.000 2.362 254 K HA 0.067 4.387 4.320 0.001 0.000 0.200 254 K C 0.457 177.069 176.600 0.021 0.000 1.046 254 K CA 0.665 56.965 56.287 0.022 0.000 0.952 254 K CB 0.125 32.637 32.500 0.019 0.000 0.753 254 K HN 0.032 nan 8.250 nan 0.000 0.466 255 A N 1.074 123.909 122.820 0.024 0.000 2.541 255 A HA 0.204 4.524 4.320 0.001 0.000 0.293 255 A C 0.767 178.365 177.584 0.022 0.000 1.307 255 A CA 0.722 52.773 52.037 0.024 0.000 0.978 255 A CB -0.912 18.105 19.000 0.029 0.000 1.111 255 A HN 0.491 nan 8.150 nan 0.000 0.535 256 N N 0.471 119.182 118.700 0.019 0.000 2.905 256 N HA 0.161 4.901 4.740 0.001 0.000 0.237 256 N C 1.873 177.391 175.510 0.013 0.000 1.017 256 N CA 1.379 54.438 53.050 0.015 0.000 1.127 256 N CB -0.683 37.812 38.487 0.013 0.000 1.608 256 N HN 1.061 nan 8.380 nan 0.000 0.522 257 H N -0.448 118.630 119.070 0.013 0.000 2.489 257 H HA 0.354 4.911 4.556 0.001 0.000 0.295 257 H C 0.891 176.226 175.328 0.012 0.000 1.082 257 H CA 1.748 57.803 56.048 0.011 0.000 1.295 257 H CB -0.037 29.732 29.762 0.012 0.000 1.380 257 H HN 0.667 nan 8.280 nan 0.000 0.548 258 E N -1.740 118.469 120.200 0.015 0.000 2.446 258 E HA 0.509 4.860 4.350 0.001 0.000 0.269 258 E C -1.037 175.575 176.600 0.020 0.000 0.977 258 E CA -0.484 55.926 56.400 0.017 0.000 0.854 258 E CB 1.989 31.701 29.700 0.020 0.000 1.545 258 E HN 0.762 nan 8.360 nan 0.000 0.448 259 E N -0.740 119.473 120.200 0.022 0.000 2.433 259 E HA 0.494 4.844 4.350 0.001 0.000 0.273 259 E C -1.032 175.594 176.600 0.044 0.000 0.950 259 E CA -1.063 55.351 56.400 0.024 0.000 0.796 259 E CB 1.839 31.541 29.700 0.003 0.000 1.330 259 E HN 0.073 nan 8.360 nan 0.000 0.455 260 V N 2.565 122.518 119.914 0.065 0.000 2.326 260 V HA 0.059 4.180 4.120 0.001 0.000 0.249 260 V C 0.061 176.198 176.094 0.073 0.000 1.114 260 V CA -0.024 62.340 62.300 0.106 0.000 1.028 260 V CB -0.818 31.147 31.823 0.237 0.000 1.170 260 V HN 0.445 nan 8.190 nan 0.000 0.494 261 L N 3.924 125.180 121.223 0.054 0.000 2.474 261 L HA 0.468 4.809 4.340 0.001 0.000 0.259 261 L C 1.123 178.023 176.870 0.050 0.000 1.232 261 L CA 0.908 55.772 54.840 0.039 0.000 0.821 261 L CB 0.339 42.416 42.059 0.030 0.000 1.108 261 L HN 0.658 nan 8.230 nan 0.000 0.495 262 A N 0.919 123.761 122.820 0.037 0.000 2.281 262 A HA 0.564 4.884 4.320 0.001 0.000 0.271 262 A C 0.021 177.629 177.584 0.041 0.000 1.196 262 A CA 0.076 52.136 52.037 0.039 0.000 0.807 262 A CB -0.485 18.529 19.000 0.024 0.000 1.138 262 A HN 0.850 nan 8.150 nan 0.000 0.506 263 A N 0.111 122.956 122.820 0.041 0.000 2.476 263 A HA 0.475 4.795 4.320 0.001 0.000 0.275 263 A C 1.006 178.607 177.584 0.029 0.000 1.133 263 A CA 0.217 52.277 52.037 0.039 0.000 0.797 263 A CB -1.183 17.841 19.000 0.040 0.000 1.081 263 A HN 1.889 nan 8.150 nan 0.000 0.510 264 G N 2.618 111.435 108.800 0.029 0.000 2.109 264 G HA2 0.046 4.007 3.960 0.001 0.000 0.249 264 G HA3 0.046 4.007 3.960 0.001 0.000 0.249 264 G C 0.757 175.669 174.900 0.020 0.000 1.126 264 G CA -0.005 45.108 45.100 0.023 0.000 0.923 264 G HN 0.885 nan 8.290 nan 0.000 0.439 265 K N 1.695 122.105 120.400 0.016 0.000 2.286 265 K HA -0.181 4.140 4.320 0.001 0.000 0.203 265 K C 2.533 179.141 176.600 0.014 0.000 1.045 265 K CA 1.632 57.927 56.287 0.014 0.000 0.935 265 K CB 0.066 32.572 32.500 0.011 0.000 0.737 265 K HN 0.682 nan 8.250 nan 0.000 0.460 266 Q N -0.223 119.586 119.800 0.014 0.000 2.062 266 Q HA -0.042 4.299 4.340 0.001 0.000 0.196 266 Q C 2.286 178.296 176.000 0.017 0.000 0.967 266 Q CA 1.238 57.048 55.803 0.013 0.000 0.832 266 Q CB -0.099 28.645 28.738 0.010 0.000 0.899 266 Q HN 0.360 nan 8.270 nan 0.000 0.442 267 A N 1.127 123.961 122.820 0.022 0.000 1.969 267 A HA -0.072 4.248 4.320 0.001 0.000 0.218 267 A C 2.255 179.859 177.584 0.034 0.000 1.169 267 A CA 1.461 53.516 52.037 0.029 0.000 0.635 267 A CB -0.619 18.398 19.000 0.029 0.000 0.810 267 A HN 0.380 nan 8.150 nan 0.000 0.445 268 A N -1.058 121.779 122.820 0.030 0.000 1.902 268 A HA -0.177 4.144 4.320 0.001 0.000 0.217 268 A C 2.125 179.727 177.584 0.030 0.000 1.181 268 A CA 1.979 54.034 52.037 0.031 0.000 0.623 268 A CB -0.490 18.525 19.000 0.026 0.000 0.818 268 A HN 0.467 nan 8.150 nan 0.000 0.443 269 Q N -0.091 119.724 119.800 0.025 0.000 2.170 269 Q HA -0.165 4.175 4.340 0.001 0.000 0.203 269 Q C 1.987 178.004 176.000 0.030 0.000 0.976 269 Q CA 2.160 57.976 55.803 0.023 0.000 0.858 269 Q CB -0.271 28.476 28.738 0.014 0.000 0.907 269 Q HN 0.697 nan 8.270 nan 0.000 0.433 270 K N -0.367 120.053 120.400 0.033 0.000 2.025 270 K HA -0.100 4.221 4.320 0.001 0.000 0.207 270 K C 1.917 178.571 176.600 0.090 0.000 1.049 270 K CA 1.145 57.458 56.287 0.043 0.000 0.933 270 K CB -0.451 32.076 32.500 0.045 0.000 0.714 270 K HN 0.312 nan 8.250 nan 0.000 0.438 271 L N 0.978 122.250 121.223 0.083 0.000 1.989 271 L HA -0.229 4.111 4.340 0.001 0.000 0.211 271 L C 2.076 178.987 176.870 0.068 0.000 1.071 271 L CA 1.895 56.783 54.840 0.080 0.000 0.749 271 L CB -0.349 41.731 42.059 0.034 0.000 0.890 271 L HN 0.394 nan 8.230 nan 0.000 0.431 272 E N -0.493 119.735 120.200 0.047 0.000 2.130 272 E HA -0.324 4.026 4.350 0.001 0.000 0.196 272 E C 2.049 178.676 176.600 0.044 0.000 0.998 272 E CA 1.818 58.239 56.400 0.034 0.000 0.806 272 E CB -0.082 29.633 29.700 0.025 0.000 0.738 272 E HN 0.712 nan 8.360 nan 0.000 0.459 273 Q N -0.295 119.544 119.800 0.065 0.000 2.331 273 Q HA -0.093 4.248 4.340 0.001 0.000 0.203 273 Q C 1.954 178.035 176.000 0.136 0.000 0.944 273 Q CA 0.539 56.386 55.803 0.073 0.000 0.892 273 Q CB -0.235 28.532 28.738 0.048 0.000 0.983 273 Q HN 0.203 nan 8.270 nan 0.000 0.482 274 F N 2.097 122.034 119.950 -0.022 0.000 2.186 274 F HA -0.090 4.437 4.527 0.001 0.000 0.299 274 F C 1.878 177.675 175.800 -0.005 0.000 1.090 274 F CA 0.633 58.625 58.000 -0.013 0.000 1.307 274 F CB -0.301 38.697 39.000 -0.003 0.000 1.019 274 F HN -0.098 nan 8.300 nan 0.000 0.489 275 V N -0.559 119.295 119.914 -0.100 0.000 2.343 275 V HA -0.289 3.832 4.120 0.001 0.000 0.247 275 V C 2.528 178.606 176.094 -0.026 0.000 1.051 275 V CA 2.032 64.269 62.300 -0.104 0.000 1.036 275 V CB -1.135 30.668 31.823 -0.033 0.000 0.654 275 V HN 0.318 nan 8.190 nan 0.000 0.451 276 S N -0.024 115.680 115.700 0.008 0.000 2.359 276 S HA -0.135 4.335 4.470 0.001 0.000 0.224 276 S C 1.897 176.516 174.600 0.032 0.000 1.035 276 S CA 1.752 59.969 58.200 0.028 0.000 1.018 276 S CB -0.375 62.846 63.200 0.035 0.000 0.876 276 S HN 0.508 nan 8.310 nan 0.000 0.448 277 I N 1.232 121.825 120.570 0.038 0.000 2.361 277 I HA -0.147 4.024 4.170 0.001 0.000 0.251 277 I C 1.759 177.888 176.117 0.021 0.000 1.133 277 I CA 1.033 62.364 61.300 0.052 0.000 1.413 277 I CB -0.267 37.804 38.000 0.118 0.000 1.073 277 I HN 0.225 nan 8.210 nan 0.000 0.424 278 L N -0.069 121.124 121.223 -0.050 0.000 2.551 278 L HA -0.115 4.226 4.340 0.001 0.000 0.228 278 L C 2.383 179.271 176.870 0.031 0.000 1.153 278 L CA 0.135 54.941 54.840 -0.057 0.000 0.851 278 L CB -0.254 41.717 42.059 -0.147 0.000 0.959 278 L HN 0.298 nan 8.230 nan 0.000 0.451 279 M N -0.409 119.225 119.600 0.057 0.000 2.213 279 M HA -0.153 4.327 4.480 0.001 0.000 0.263 279 M C 2.345 178.679 176.300 0.058 0.000 1.062 279 M CA 1.539 56.887 55.300 0.080 0.000 1.105 279 M CB -1.109 31.536 32.600 0.075 0.000 1.385 279 M HN 0.270 nan 8.290 nan 0.000 0.417 280 A N -1.138 121.707 122.820 0.040 0.000 2.239 280 A HA 0.054 4.375 4.320 0.001 0.000 0.209 280 A C 2.170 179.764 177.584 0.017 0.000 1.171 280 A CA 1.071 53.127 52.037 0.031 0.000 0.768 280 A CB -0.403 18.614 19.000 0.029 0.000 0.790 280 A HN 0.444 nan 8.150 nan 0.000 0.478 281 S N -0.689 115.012 115.700 0.000 0.000 2.512 281 S HA 0.295 4.766 4.470 0.001 0.000 0.216 281 S C 0.527 175.097 174.600 -0.051 0.000 1.006 281 S CA -0.422 57.760 58.200 -0.030 0.000 0.915 281 S CB -0.064 63.101 63.200 -0.059 0.000 0.824 281 S HN 0.507 nan 8.310 nan 0.000 0.497 282 I N 3.623 124.179 120.570 -0.022 0.000 2.648 282 I HA 0.118 4.289 4.170 0.001 0.000 0.284 282 I C -2.338 173.787 176.117 0.013 0.000 1.153 282 I CA -1.895 59.404 61.300 -0.001 0.000 1.426 282 I CB 0.351 38.401 38.000 0.084 0.000 1.381 282 I HN -0.025 nan 8.210 nan 0.000 0.571 283 P HA 0.106 nan 4.420 nan 0.000 0.272 283 P C -0.596 176.723 177.300 0.032 0.000 1.230 283 P CA -0.440 62.670 63.100 0.016 0.000 0.788 283 P CB 0.399 32.106 31.700 0.012 0.000 0.949 284 L N 2.638 123.879 121.223 0.030 0.000 2.466 284 L HA 0.357 4.698 4.340 0.001 0.000 0.257 284 L C -1.427 175.464 176.870 0.036 0.000 1.189 284 L CA -1.346 53.516 54.840 0.037 0.000 0.813 284 L CB -1.256 40.822 42.059 0.032 0.000 1.118 284 L HN 0.410 nan 8.230 nan 0.000 0.471 285 P HA 0.000 nan 4.420 nan 0.000 0.216 285 P CA 0.000 63.121 63.100 0.035 0.000 0.800 285 P CB 0.000 31.723 31.700 0.039 0.000 0.726