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 2inn_1_B DATA FIRST_RESID 6 DATA SEQUENCE KKLNLKDKYQ YLTRDXAWEP TYQDKKDIFP EEDFEGIKIT DWSQWEDPFR DATA SEQUENCE LTXDAYWKYQ AEKEKKLYAI FDAFAQNNGH QNISDARYVN ALKLFISGIS DATA SEQUENCE PLEHAAFQGY SKVGRQFSGA GARVACQXQA IDELRHSQTQ QHAXSHYNKH DATA SEQUENCE FNGLHDGPHX HDRVWYLSVP KSFFDDARSA GPFEFLTAIS FSFEYVLTNL DATA SEQUENCE LFVPFXSGAA YNGDXATVTF GFSAQSDEAR HXTLGLEVIK FILEQHEDNV DATA SEQUENCE PIVQRWIDKW FWRGFRLLSL VSXXXDYXLP NKVXSWSEAW EVYYEQNGGA DATA SEQUENCE LFKDLERYGI RPPKYQDVAN DAKHHLSHQL WTTFYQYCQA TNFHTWIPEK DATA SEQUENCE EEXDWXSEKY PDTFDKYYRP RYEYLAKEAA AGRRFYNNTL PQLCQVCQIP DATA SEQUENCE TIFTEKDAPT XLSHRQIEHE GERYHFCSDG CCDIFKHEPE KYIQAWLPVH DATA SEQUENCE QIYQGNCEGG DLETVVQKYY HINIGEDNFD YVGSPDQKHW LSI 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.615 176.600 0.026 0.000 0.988 6 K CA 0.000 56.303 56.287 0.026 0.000 0.838 6 K CB 0.000 32.520 32.500 0.033 0.000 1.064 7 K N 0.923 121.342 120.400 0.033 0.000 1.218 7 K HA 0.003 4.323 4.320 -0.000 0.000 1.056 7 K C -1.290 175.338 176.600 0.047 0.000 0.595 7 K CA 0.245 56.550 56.287 0.032 0.000 0.777 7 K CB -0.916 31.599 32.500 0.024 0.000 3.518 7 K HN 0.387 nan 8.250 nan 0.000 0.103 8 L N 3.700 124.961 121.223 0.062 0.000 2.461 8 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 8 L C 1.093 178.007 176.870 0.073 0.000 1.197 8 L CA -0.446 54.448 54.840 0.090 0.000 0.836 8 L CB 0.075 42.216 42.059 0.137 0.000 1.105 8 L HN 0.617 nan 8.230 nan 0.000 0.477 9 N N 1.560 120.303 118.700 0.072 0.000 2.408 9 N HA 0.168 4.908 4.740 -0.000 0.000 0.260 9 N C 0.575 176.129 175.510 0.073 0.000 1.242 9 N CA -0.760 52.324 53.050 0.057 0.000 0.959 9 N CB 0.455 38.967 38.487 0.041 0.000 1.201 9 N HN 0.332 nan 8.380 nan 0.000 0.511 10 L N -0.621 120.635 121.223 0.056 0.000 2.129 10 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 10 L C 2.271 179.197 176.870 0.094 0.000 1.087 10 L CA 1.655 56.534 54.840 0.065 0.000 0.757 10 L CB -1.015 41.059 42.059 0.024 0.000 0.896 10 L HN 0.746 nan 8.230 nan 0.000 0.434 11 K N -0.461 119.981 120.400 0.070 0.000 2.103 11 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 11 K C 1.356 178.030 176.600 0.123 0.000 1.052 11 K CA 1.413 57.747 56.287 0.078 0.000 0.945 11 K CB 0.047 32.568 32.500 0.035 0.000 0.722 11 K HN 0.330 nan 8.250 nan 0.000 0.443 12 D N 0.277 120.744 120.400 0.113 0.000 2.240 12 D HA -0.079 4.561 4.640 -0.000 0.000 0.206 12 D C 1.751 178.164 176.300 0.187 0.000 0.963 12 D CA 0.582 54.652 54.000 0.116 0.000 0.863 12 D CB 0.136 41.005 40.800 0.115 0.000 0.973 12 D HN 0.207 nan 8.370 nan 0.000 0.501 13 K N 0.028 120.550 120.400 0.203 0.000 2.211 13 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 13 K C 1.930 178.668 176.600 0.230 0.000 1.050 13 K CA 0.559 56.978 56.287 0.221 0.000 0.945 13 K CB 0.040 32.639 32.500 0.163 0.000 0.732 13 K HN 0.167 nan 8.250 nan 0.000 0.451 14 Y N 1.400 121.758 120.300 0.096 0.000 2.337 14 Y HA -0.098 4.451 4.550 -0.000 0.000 0.293 14 Y C 2.149 178.099 175.900 0.083 0.000 1.123 14 Y CA 1.093 59.243 58.100 0.084 0.000 1.201 14 Y CB 0.281 38.780 38.460 0.065 0.000 1.011 14 Y HN 0.108 nan 8.280 nan 0.000 0.545 15 Q N -0.878 118.945 119.800 0.038 0.000 2.084 15 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 15 Q C 1.845 177.779 176.000 -0.110 0.000 0.978 15 Q CA 1.841 57.595 55.803 -0.083 0.000 0.844 15 Q CB -0.603 28.102 28.738 -0.055 0.000 0.898 15 Q HN 0.646 nan 8.270 nan 0.000 0.426 16 Y N 0.064 120.347 120.300 -0.029 0.000 2.352 16 Y HA -0.137 4.412 4.550 -0.000 0.000 0.292 16 Y C 1.690 177.558 175.900 -0.053 0.000 1.136 16 Y CA 0.160 58.249 58.100 -0.018 0.000 1.227 16 Y CB 0.368 38.834 38.460 0.010 0.000 0.991 16 Y HN 0.075 nan 8.280 nan 0.000 0.545 17 L N -0.910 120.339 121.223 0.044 0.000 2.627 17 L HA 0.024 4.364 4.340 -0.000 0.000 0.232 17 L C 1.075 177.845 176.870 -0.165 0.000 1.150 17 L CA 1.100 55.915 54.840 -0.041 0.000 0.917 17 L CB -0.877 41.165 42.059 -0.028 0.000 1.104 17 L HN 0.166 nan 8.230 nan 0.000 0.445 18 T N -2.664 111.780 114.554 -0.184 0.000 3.498 18 T HA 0.108 4.457 4.350 -0.000 0.000 0.159 18 T C 1.717 176.340 174.700 -0.129 0.000 0.832 18 T CA -0.304 61.646 62.100 -0.250 0.000 0.896 18 T CB 0.294 68.812 68.868 -0.583 0.000 1.098 18 T HN -0.054 nan 8.240 nan 0.000 0.281 19 R N 1.389 121.818 120.500 -0.120 0.000 2.115 19 R HA 0.059 4.399 4.340 -0.000 0.000 0.230 19 R C 0.658 176.938 176.300 -0.033 0.000 1.111 19 R CA 0.960 57.020 56.100 -0.067 0.000 0.976 19 R CB -0.282 29.994 30.300 -0.040 0.000 0.870 19 R HN 0.471 nan 8.270 nan 0.000 0.445 23 W N -0.538 120.784 121.300 0.037 0.000 2.989 23 W HA 0.743 5.402 4.660 -0.000 0.000 0.344 23 W C -1.107 175.439 176.519 0.044 0.000 1.233 23 W CA -0.542 56.825 57.345 0.037 0.000 1.187 23 W CB 0.677 30.160 29.460 0.037 0.000 1.443 23 W HN 0.523 nan 8.180 nan 0.000 0.573 24 E N 3.441 123.766 120.200 0.208 0.000 2.166 24 E HA 0.157 4.507 4.350 -0.000 0.000 0.279 24 E C -1.942 174.749 176.600 0.153 0.000 1.095 24 E CA -1.617 54.843 56.400 0.101 0.000 0.888 24 E CB 0.196 29.957 29.700 0.101 0.000 1.041 24 E HN 0.146 nan 8.360 nan 0.000 0.414 25 P HA 0.025 nan 4.420 nan 0.000 0.263 25 P C 0.129 177.430 177.300 0.003 0.000 1.195 25 P CA 0.086 63.217 63.100 0.052 0.000 0.762 25 P CB 0.734 32.415 31.700 -0.031 0.000 0.799 26 T N 1.408 115.888 114.554 -0.122 0.000 3.022 26 T HA 0.110 4.459 4.350 -0.000 0.000 0.250 26 T C 0.838 175.247 174.700 -0.485 0.000 1.060 26 T CA 0.786 62.643 62.100 -0.406 0.000 1.013 26 T CB -0.248 68.275 68.868 -0.576 0.000 0.982 26 T HN 0.413 nan 8.240 nan 0.000 0.508 27 Y N 0.099 120.456 120.300 0.094 0.000 2.535 27 Y HA 0.389 4.939 4.550 -0.000 0.000 0.264 27 Y C 1.191 177.115 175.900 0.040 0.000 1.087 27 Y CA -0.568 57.570 58.100 0.063 0.000 1.285 27 Y CB 0.652 39.152 38.460 0.067 0.000 1.200 27 Y HN -0.018 nan 8.280 nan 0.000 0.514 28 Q N 0.557 120.444 119.800 0.144 0.000 2.351 28 Q HA 0.227 4.567 4.340 -0.000 0.000 0.273 28 Q C -1.308 174.708 176.000 0.026 0.000 1.077 28 Q CA -0.635 55.206 55.803 0.063 0.000 0.843 28 Q CB 1.513 30.264 28.738 0.022 0.000 1.367 28 Q HN 0.101 nan 8.270 nan 0.000 0.449 29 D N 1.192 121.600 120.400 0.014 0.000 2.351 29 D HA 0.024 4.664 4.640 -0.000 0.000 0.251 29 D C 0.978 177.283 176.300 0.009 0.000 1.137 29 D CA -0.015 53.994 54.000 0.015 0.000 0.879 29 D CB 1.235 42.049 40.800 0.023 0.000 1.181 29 D HN 0.393 nan 8.370 nan 0.000 0.448 30 K N 2.221 122.644 120.400 0.037 0.000 2.127 30 K HA -0.268 4.052 4.320 -0.000 0.000 0.212 30 K C 1.341 178.013 176.600 0.121 0.000 1.050 30 K CA 1.694 58.037 56.287 0.093 0.000 0.929 30 K CB 0.151 32.729 32.500 0.130 0.000 0.715 30 K HN 0.048 nan 8.250 nan 0.000 0.457 31 K N 0.093 120.548 120.400 0.092 0.000 2.365 31 K HA 0.008 4.328 4.320 -0.000 0.000 0.197 31 K C 1.115 177.743 176.600 0.047 0.000 1.042 31 K CA 1.011 57.361 56.287 0.105 0.000 0.987 31 K CB 0.255 32.812 32.500 0.094 0.000 0.779 31 K HN 0.237 nan 8.250 nan 0.000 0.484 32 D N 0.023 120.421 120.400 -0.003 0.000 2.234 32 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 32 D C 1.594 177.814 176.300 -0.135 0.000 0.962 32 D CA 0.889 54.861 54.000 -0.047 0.000 0.855 32 D CB 0.221 40.997 40.800 -0.040 0.000 0.951 32 D HN 0.202 nan 8.370 nan 0.000 0.500 33 I N -0.579 119.852 120.570 -0.232 0.000 2.584 33 I HA -0.106 4.064 4.170 -0.000 0.000 0.255 33 I C 0.163 175.795 176.117 -0.809 0.000 1.145 33 I CA 0.599 61.580 61.300 -0.532 0.000 1.462 33 I CB 0.240 37.823 38.000 -0.695 0.000 1.102 33 I HN -0.190 nan 8.210 nan 0.000 0.433 34 F N 1.522 121.442 119.950 -0.050 0.000 2.453 34 F HA 0.338 4.865 4.527 -0.000 0.000 0.358 34 F C -2.093 173.716 175.800 0.015 0.000 1.129 34 F CA -1.825 56.153 58.000 -0.038 0.000 1.200 34 F CB 0.382 39.360 39.000 -0.036 0.000 1.431 34 F HN -0.127 nan 8.300 nan 0.000 0.503 35 P HA 0.152 nan 4.420 nan 0.000 0.254 35 P C 0.246 177.647 177.300 0.169 0.000 1.494 35 P CA 0.360 63.530 63.100 0.116 0.000 0.961 35 P CB 0.392 32.111 31.700 0.032 0.000 1.493 36 E N -0.164 120.164 120.200 0.213 0.000 2.539 36 E HA 0.066 4.416 4.350 -0.000 0.000 0.215 36 E C 0.826 177.649 176.600 0.372 0.000 0.965 36 E CA 0.079 56.672 56.400 0.322 0.000 1.019 36 E CB 0.387 30.186 29.700 0.164 0.000 1.059 36 E HN 0.367 nan 8.360 nan 0.000 0.496 37 E N 0.929 121.326 120.200 0.327 0.000 2.502 37 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 37 E C 0.432 177.275 176.600 0.404 0.000 1.062 37 E CA 0.369 57.040 56.400 0.452 0.000 0.867 37 E CB 0.266 30.262 29.700 0.494 0.000 0.888 37 E HN 0.168 nan 8.360 nan 0.000 0.510 38 D N -0.259 120.330 120.400 0.314 0.000 2.454 38 D HA -0.011 4.629 4.640 -0.000 0.000 0.219 38 D C 1.554 177.959 176.300 0.175 0.000 1.081 38 D CA 0.071 54.197 54.000 0.211 0.000 0.867 38 D CB 0.046 40.956 40.800 0.183 0.000 1.054 38 D HN 0.249 nan 8.370 nan 0.000 0.500 39 F N 1.829 121.878 119.950 0.164 0.000 2.325 39 F HA 0.125 4.652 4.527 -0.000 0.000 0.299 39 F C 1.772 177.667 175.800 0.158 0.000 1.090 39 F CA 0.715 58.793 58.000 0.131 0.000 1.392 39 F CB -0.466 38.596 39.000 0.104 0.000 1.053 39 F HN -0.211 nan 8.300 nan 0.000 0.521 40 E N 0.654 120.541 120.200 -0.522 0.000 2.208 40 E HA 0.110 4.459 4.350 -0.000 0.000 0.193 40 E C 1.922 178.508 176.600 -0.024 0.000 0.988 40 E CA 0.741 57.000 56.400 -0.236 0.000 0.828 40 E CB -0.332 29.350 29.700 -0.030 0.000 0.763 40 E HN 0.677 nan 8.360 nan 0.000 0.478 41 G N 0.773 109.536 108.800 -0.062 0.000 2.211 41 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.201 41 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.201 41 G C 0.256 175.045 174.900 -0.185 0.000 0.997 41 G CA -0.312 44.732 45.100 -0.093 0.000 0.652 41 G HN 0.066 nan 8.290 nan 0.000 0.500 42 I N 1.161 121.592 120.570 -0.231 0.000 2.696 42 I HA 0.362 4.532 4.170 -0.000 0.000 0.284 42 I C 0.612 176.515 176.117 -0.357 0.000 1.129 42 I CA 0.309 61.353 61.300 -0.427 0.000 1.410 42 I CB 0.987 38.460 38.000 -0.879 0.000 1.399 42 I HN 0.055 nan 8.210 nan 0.000 0.579 43 K N 5.328 125.496 120.400 -0.387 0.000 2.426 43 K HA 0.515 4.835 4.320 -0.000 0.000 0.254 43 K C -1.326 175.091 176.600 -0.304 0.000 0.936 43 K CA -0.791 55.316 56.287 -0.301 0.000 0.801 43 K CB 2.380 34.643 32.500 -0.395 0.000 1.139 43 K HN 0.229 nan 8.250 nan 0.000 0.424 44 I N 2.769 123.209 120.570 -0.216 0.000 2.382 44 I HA 0.143 4.313 4.170 -0.000 0.000 0.286 44 I C 1.130 177.159 176.117 -0.145 0.000 1.002 44 I CA -0.416 60.717 61.300 -0.279 0.000 1.135 44 I CB 1.355 39.180 38.000 -0.292 0.000 1.288 44 I HN 0.626 nan 8.210 nan 0.000 0.448 45 T N 2.806 117.275 114.554 -0.141 0.000 2.937 45 T HA -0.004 4.346 4.350 -0.000 0.000 0.260 45 T C 0.385 175.084 174.700 -0.002 0.000 1.051 45 T CA 1.031 63.105 62.100 -0.044 0.000 1.141 45 T CB 0.085 68.930 68.868 -0.039 0.000 0.879 45 T HN 0.528 nan 8.240 nan 0.000 0.459 46 D N -1.125 119.269 120.400 -0.012 0.000 2.491 46 D HA 0.109 4.749 4.640 -0.000 0.000 0.232 46 D C -0.771 175.660 176.300 0.218 0.000 1.334 46 D CA -0.483 53.576 54.000 0.098 0.000 0.909 46 D CB -0.359 40.489 40.800 0.080 0.000 1.513 46 D HN 0.175 nan 8.370 nan 0.000 0.514 47 W N 1.770 123.192 121.300 0.204 0.000 2.747 47 W HA -0.106 4.554 4.660 -0.000 0.000 0.244 47 W C 2.243 178.857 176.519 0.159 0.000 1.270 47 W CA 0.980 58.450 57.345 0.208 0.000 1.333 47 W CB 0.330 29.813 29.460 0.039 0.000 1.139 47 W HN 0.392 nan 8.180 nan 0.000 0.662 48 S N -1.557 114.348 115.700 0.342 0.000 2.528 48 S HA -0.084 4.386 4.470 -0.000 0.000 0.219 48 S C 1.580 176.318 174.600 0.229 0.000 0.985 48 S CA 0.373 58.720 58.200 0.246 0.000 0.914 48 S CB -0.003 63.292 63.200 0.157 0.000 0.776 48 S HN 0.134 nan 8.310 nan 0.000 0.526 49 Q N 1.171 121.148 119.800 0.295 0.000 2.124 49 Q HA 0.049 4.389 4.340 -0.000 0.000 0.202 49 Q C 0.567 176.693 176.000 0.210 0.000 0.977 49 Q CA 0.692 56.665 55.803 0.284 0.000 0.850 49 Q CB -0.439 28.552 28.738 0.422 0.000 0.901 49 Q HN 0.808 nan 8.270 nan 0.000 0.429 50 W N 2.414 123.672 121.300 -0.069 0.000 2.435 50 W HA -0.073 4.587 4.660 -0.000 0.000 0.337 50 W C -0.729 175.717 176.519 -0.121 0.000 1.300 50 W CA 0.639 57.729 57.345 -0.425 0.000 1.298 50 W CB 0.389 29.541 29.460 -0.513 0.000 1.217 50 W HN 0.038 nan 8.180 nan 0.000 0.565 51 E N 5.084 124.660 120.200 -1.039 0.000 2.102 51 E HA 0.071 4.421 4.350 -0.000 0.000 0.263 51 E C -0.876 175.183 176.600 -0.902 0.000 0.894 51 E CA -0.511 55.472 56.400 -0.696 0.000 0.746 51 E CB 0.728 30.197 29.700 -0.386 0.000 1.129 51 E HN 0.361 nan 8.360 nan 0.000 0.416 52 D N 5.173 125.295 120.400 -0.463 0.000 2.389 52 D HA -0.020 4.620 4.640 -0.000 0.000 0.263 52 D C -1.351 174.870 176.300 -0.132 0.000 1.255 52 D CA -0.931 53.006 54.000 -0.106 0.000 0.914 52 D CB 0.608 41.573 40.800 0.274 0.000 1.116 52 D HN 0.132 nan 8.370 nan 0.000 0.502 53 P HA -0.143 nan 4.420 nan 0.000 0.213 53 P C 0.014 177.266 177.300 -0.080 0.000 1.170 53 P CA 0.805 63.862 63.100 -0.073 0.000 0.893 53 P CB 0.230 31.977 31.700 0.077 0.000 0.784 54 F N -0.752 119.165 119.950 -0.055 0.000 2.399 54 F HA 0.402 4.929 4.527 -0.000 0.000 0.328 54 F C 1.635 177.307 175.800 -0.213 0.000 1.084 54 F CA -0.456 57.488 58.000 -0.094 0.000 1.053 54 F CB 0.956 39.936 39.000 -0.033 0.000 1.209 54 F HN -0.377 nan 8.300 nan 0.000 0.502 55 R N 2.345 122.734 120.500 -0.185 0.000 3.135 55 R HA 0.385 4.725 4.340 -0.000 0.000 0.343 55 R C -1.245 174.754 176.300 -0.502 0.000 1.227 55 R CA -0.226 55.420 56.100 -0.757 0.000 1.227 55 R CB 0.044 29.967 30.300 -0.630 0.000 1.436 55 R HN 0.487 nan 8.270 nan 0.000 0.595 56 L N 0.593 121.765 121.223 -0.086 0.000 2.325 56 L HA 0.407 4.747 4.340 -0.000 0.000 0.279 56 L C 0.965 178.002 176.870 0.278 0.000 1.054 56 L CA -0.476 54.447 54.840 0.139 0.000 0.804 56 L CB 1.621 43.804 42.059 0.206 0.000 1.200 56 L HN 0.280 nan 8.230 nan 0.000 0.436 60 A N 0.573 123.406 122.820 0.021 0.000 1.873 60 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 60 A C 2.164 179.795 177.584 0.079 0.000 1.186 60 A CA 1.864 53.929 52.037 0.046 0.000 0.616 60 A CB -1.267 17.854 19.000 0.202 0.000 0.823 60 A HN 0.310 nan 8.150 nan 0.000 0.442 61 Y N -0.273 120.005 120.300 -0.036 0.000 2.040 61 Y HA -0.313 4.237 4.550 -0.000 0.000 0.275 61 Y C 2.333 178.243 175.900 0.017 0.000 1.171 61 Y CA 2.245 60.317 58.100 -0.045 0.000 1.123 61 Y CB -0.423 37.927 38.460 -0.184 0.000 0.963 61 Y HN 0.475 nan 8.280 nan 0.000 0.493 62 W N 0.897 122.330 121.300 0.220 0.000 2.355 62 W HA -0.197 4.463 4.660 -0.000 0.000 0.309 62 W C 2.567 179.039 176.519 -0.079 0.000 1.206 62 W CA 1.730 59.135 57.345 0.101 0.000 1.284 62 W CB -1.191 28.326 29.460 0.096 0.000 1.145 62 W HN 0.178 nan 8.180 nan 0.000 0.502 63 K N -0.400 120.023 120.400 0.038 0.000 2.063 63 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 63 K C 1.936 178.361 176.600 -0.293 0.000 1.048 63 K CA 1.871 58.015 56.287 -0.238 0.000 0.928 63 K CB -0.561 31.609 32.500 -0.550 0.000 0.713 63 K HN 0.040 nan 8.250 nan 0.000 0.442 64 Y N 0.717 121.006 120.300 -0.019 0.000 2.314 64 Y HA -0.019 4.531 4.550 -0.000 0.000 0.294 64 Y C 2.512 178.348 175.900 -0.107 0.000 1.119 64 Y CA 0.447 58.506 58.100 -0.068 0.000 1.179 64 Y CB -0.263 38.146 38.460 -0.085 0.000 1.025 64 Y HN 0.069 nan 8.280 nan 0.000 0.541 65 Q N 0.110 119.874 119.800 -0.059 0.000 2.124 65 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 65 Q C 2.514 178.518 176.000 0.007 0.000 0.977 65 Q CA 1.391 57.132 55.803 -0.104 0.000 0.850 65 Q CB -0.711 27.866 28.738 -0.268 0.000 0.901 65 Q HN 0.507 nan 8.270 nan 0.000 0.429 66 A N 1.069 123.910 122.820 0.034 0.000 1.930 66 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 66 A C 2.073 179.681 177.584 0.040 0.000 1.175 66 A CA 1.722 53.788 52.037 0.047 0.000 0.627 66 A CB -0.373 18.651 19.000 0.041 0.000 0.815 66 A HN 0.386 nan 8.150 nan 0.000 0.443 67 E N 0.775 120.999 120.200 0.041 0.000 2.077 67 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 67 E C 1.811 178.433 176.600 0.035 0.000 0.989 67 E CA 1.947 58.377 56.400 0.049 0.000 0.800 67 E CB -0.341 29.409 29.700 0.084 0.000 0.746 67 E HN 0.572 nan 8.360 nan 0.000 0.452 68 K N 0.148 120.564 120.400 0.026 0.000 2.044 68 K HA -0.187 4.132 4.320 -0.000 0.000 0.210 68 K C 2.166 178.771 176.600 0.007 0.000 1.049 68 K CA 1.661 57.944 56.287 -0.007 0.000 0.927 68 K CB -0.196 32.284 32.500 -0.034 0.000 0.713 68 K HN 0.244 nan 8.250 nan 0.000 0.443 69 E N 0.902 121.138 120.200 0.060 0.000 2.106 69 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 69 E C 1.954 178.653 176.600 0.164 0.000 0.984 69 E CA 0.916 57.408 56.400 0.153 0.000 0.806 69 E CB -0.060 29.753 29.700 0.187 0.000 0.750 69 E HN 0.276 nan 8.360 nan 0.000 0.458 70 K N 1.329 121.780 120.400 0.086 0.000 2.063 70 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 70 K C 2.160 178.790 176.600 0.050 0.000 1.048 70 K CA 1.402 57.731 56.287 0.069 0.000 0.928 70 K CB 0.095 32.617 32.500 0.037 0.000 0.713 70 K HN -0.098 nan 8.250 nan 0.000 0.442 71 K N 0.174 120.579 120.400 0.010 0.000 2.031 71 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 71 K C 2.122 178.660 176.600 -0.103 0.000 1.049 71 K CA 1.077 57.346 56.287 -0.030 0.000 0.939 71 K CB -0.183 32.297 32.500 -0.034 0.000 0.717 71 K HN 0.055 nan 8.250 nan 0.000 0.438 72 L N 0.524 121.643 121.223 -0.173 0.000 1.990 72 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 72 L C 1.917 178.357 176.870 -0.718 0.000 1.072 72 L CA 1.835 56.391 54.840 -0.473 0.000 0.755 72 L CB -0.579 41.181 42.059 -0.499 0.000 0.889 72 L HN 0.218 nan 8.230 nan 0.000 0.432 73 Y N -0.749 119.366 120.300 -0.308 0.000 2.352 73 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 73 Y C 2.437 178.327 175.900 -0.016 0.000 1.136 73 Y CA 0.870 58.902 58.100 -0.112 0.000 1.227 73 Y CB -0.768 37.711 38.460 0.032 0.000 0.991 73 Y HN 0.323 nan 8.280 nan 0.000 0.545 74 A N 0.500 123.361 122.820 0.068 0.000 1.908 74 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 74 A C 2.178 179.801 177.584 0.065 0.000 1.181 74 A CA 1.758 53.834 52.037 0.066 0.000 0.627 74 A CB -0.882 18.139 19.000 0.035 0.000 0.818 74 A HN 0.485 nan 8.150 nan 0.000 0.445 75 I N -1.731 118.837 120.570 -0.003 0.000 2.202 75 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 75 I C 2.265 178.502 176.117 0.200 0.000 1.091 75 I CA 1.058 62.385 61.300 0.046 0.000 1.368 75 I CB -0.578 37.391 38.000 -0.051 0.000 1.058 75 I HN 0.209 nan 8.210 nan 0.000 0.410 76 F N 1.888 121.848 119.950 0.016 0.000 2.095 76 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 76 F C 2.361 178.222 175.800 0.103 0.000 1.104 76 F CA 1.345 59.360 58.000 0.024 0.000 1.232 76 F CB -1.263 37.706 39.000 -0.052 0.000 0.987 76 F HN 0.147 nan 8.300 nan 0.000 0.475 77 D N -0.059 120.535 120.400 0.325 0.000 2.116 77 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 77 D C 2.332 178.717 176.300 0.141 0.000 0.998 77 D CA 1.673 55.793 54.000 0.200 0.000 0.836 77 D CB -0.648 40.251 40.800 0.164 0.000 0.951 77 D HN 0.215 nan 8.370 nan 0.000 0.449 78 A N 0.285 123.190 122.820 0.143 0.000 1.841 78 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 78 A C 2.122 179.750 177.584 0.073 0.000 1.195 78 A CA 1.148 53.239 52.037 0.091 0.000 0.611 78 A CB -1.270 17.784 19.000 0.089 0.000 0.835 78 A HN 0.207 nan 8.150 nan 0.000 0.443 79 F N 0.843 120.788 119.950 -0.009 0.000 2.064 79 F HA -0.394 4.133 4.527 -0.000 0.000 0.293 79 F C 2.498 178.152 175.800 -0.244 0.000 1.086 79 F CA 2.040 59.997 58.000 -0.072 0.000 1.242 79 F CB -0.580 38.412 39.000 -0.012 0.000 0.970 79 F HN 0.289 nan 8.300 nan 0.000 0.494 80 A N -0.709 122.031 122.820 -0.133 0.000 1.825 80 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 80 A C 2.108 179.555 177.584 -0.229 0.000 1.206 80 A CA 1.397 53.190 52.037 -0.407 0.000 0.609 80 A CB -1.240 17.744 19.000 -0.027 0.000 0.851 80 A HN 0.476 nan 8.150 nan 0.000 0.445 81 Q N -0.203 119.562 119.800 -0.059 0.000 2.231 81 Q HA -0.250 4.090 4.340 -0.000 0.000 0.217 81 Q C 0.850 176.807 176.000 -0.072 0.000 1.013 81 Q CA 2.137 57.922 55.803 -0.029 0.000 0.917 81 Q CB -0.328 28.408 28.738 -0.002 0.000 0.968 81 Q HN 0.671 nan 8.270 nan 0.000 0.414 82 N N -0.027 118.584 118.700 -0.149 0.000 2.203 82 N HA 0.003 4.743 4.740 -0.000 0.000 0.207 82 N C -0.556 174.812 175.510 -0.236 0.000 1.130 82 N CA -0.029 52.926 53.050 -0.159 0.000 0.861 82 N CB 0.358 38.758 38.487 -0.144 0.000 1.005 82 N HN 0.188 nan 8.380 nan 0.000 0.507 83 N N 0.323 118.849 118.700 -0.290 0.000 2.738 83 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 83 N C 1.015 176.260 175.510 -0.442 0.000 1.047 83 N CA 0.763 53.678 53.050 -0.225 0.000 0.707 83 N CB -1.463 36.958 38.487 -0.110 0.000 0.937 83 N HN 0.385 nan 8.380 nan 0.000 0.545 84 G N 0.300 108.594 108.800 -0.844 0.000 2.559 84 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 84 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 84 G C 1.275 175.820 174.900 -0.592 0.000 1.126 84 G CA 1.026 45.536 45.100 -0.983 0.000 0.778 84 G HN 0.776 nan 8.290 nan 0.000 0.543 85 H N 0.138 118.910 119.070 -0.497 0.000 2.518 85 H HA -0.019 4.537 4.556 -0.000 0.000 0.289 85 H C 1.623 177.173 175.328 0.370 0.000 1.051 85 H CA 1.171 57.312 56.048 0.155 0.000 1.280 85 H CB -0.330 29.576 29.762 0.241 0.000 1.380 85 H HN 0.458 nan 8.280 nan 0.000 0.566 86 Q N 0.514 120.139 119.800 -0.292 0.000 2.482 86 Q HA 0.034 4.374 4.340 -0.000 0.000 0.209 86 Q C 0.685 176.746 176.000 0.102 0.000 0.961 86 Q CA 0.412 56.159 55.803 -0.092 0.000 0.945 86 Q CB 0.017 28.548 28.738 -0.344 0.000 1.012 86 Q HN 0.689 nan 8.270 nan 0.000 0.515 87 N N 0.707 119.492 118.700 0.141 0.000 2.236 87 N HA 0.129 4.869 4.740 -0.000 0.000 0.196 87 N C 0.289 175.926 175.510 0.211 0.000 1.114 87 N CA -0.267 52.863 53.050 0.133 0.000 0.859 87 N CB 0.446 38.968 38.487 0.060 0.000 0.982 87 N HN 0.246 nan 8.380 nan 0.000 0.493 88 I N 0.090 120.849 120.570 0.314 0.000 2.752 88 I HA 0.053 4.223 4.170 -0.000 0.000 0.287 88 I C 1.666 177.859 176.117 0.126 0.000 1.188 88 I CA -0.478 60.895 61.300 0.122 0.000 1.427 88 I CB 0.941 38.970 38.000 0.050 0.000 1.365 88 I HN 0.020 nan 8.210 nan 0.000 0.585 89 S N 3.309 118.988 115.700 -0.036 0.000 2.390 89 S HA -0.299 4.171 4.470 -0.000 0.000 0.234 89 S C 0.385 175.028 174.600 0.072 0.000 1.063 89 S CA 1.684 59.895 58.200 0.019 0.000 1.108 89 S CB -0.619 62.540 63.200 -0.069 0.000 0.975 89 S HN 0.975 nan 8.310 nan 0.000 0.442 90 D N -1.944 118.350 120.400 -0.177 0.000 2.654 90 D HA 0.644 5.284 4.640 -0.000 0.000 0.231 90 D C 0.306 176.015 176.300 -0.985 0.000 1.239 90 D CA 0.022 53.776 54.000 -0.409 0.000 0.790 90 D CB 1.043 41.715 40.800 -0.215 0.000 1.480 90 D HN 0.116 nan 8.370 nan 0.000 0.442 91 A N 2.076 123.852 122.820 -1.741 0.000 2.178 91 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 91 A C 1.854 178.971 177.584 -0.779 0.000 1.157 91 A CA 1.064 52.481 52.037 -1.034 0.000 0.689 91 A CB -0.402 18.311 19.000 -0.479 0.000 0.787 91 A HN 0.628 nan 8.150 nan 0.000 0.465 92 R N -1.883 117.992 120.500 -1.041 0.000 2.117 92 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 92 R C 1.995 177.983 176.300 -0.521 0.000 1.143 92 R CA 1.773 57.161 56.100 -1.186 0.000 0.968 92 R CB -0.594 28.774 30.300 -1.553 0.000 0.863 92 R HN 0.731 nan 8.270 nan 0.000 0.444 93 Y N 0.910 120.917 120.300 -0.488 0.000 2.465 93 Y HA -0.178 4.372 4.550 -0.000 0.000 0.289 93 Y C 1.658 177.374 175.900 -0.307 0.000 1.150 93 Y CA 0.935 58.848 58.100 -0.312 0.000 1.293 93 Y CB 0.113 38.390 38.460 -0.306 0.000 0.977 93 Y HN -0.200 nan 8.280 nan 0.000 0.556 94 V N 0.911 120.523 119.914 -0.502 0.000 3.217 94 V HA -0.202 3.918 4.120 -0.000 0.000 0.264 94 V C 1.844 177.669 176.094 -0.448 0.000 1.135 94 V CA 1.353 63.284 62.300 -0.616 0.000 1.142 94 V CB -0.551 30.842 31.823 -0.718 0.000 0.754 94 V HN 0.518 nan 8.190 nan 0.000 0.484 95 N N 1.422 119.953 118.700 -0.281 0.000 2.142 95 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 95 N C 2.066 177.384 175.510 -0.319 0.000 1.023 95 N CA 1.536 54.497 53.050 -0.147 0.000 0.852 95 N CB -0.228 38.334 38.487 0.126 0.000 0.998 95 N HN 0.483 nan 8.380 nan 0.000 0.424 96 A N 1.719 124.319 122.820 -0.366 0.000 1.997 96 A HA -0.137 4.183 4.320 -0.000 0.000 0.221 96 A C 2.305 179.724 177.584 -0.274 0.000 1.172 96 A CA 1.175 53.059 52.037 -0.254 0.000 0.645 96 A CB -0.659 18.188 19.000 -0.255 0.000 0.813 96 A HN 0.223 nan 8.150 nan 0.000 0.454 97 L N -1.513 119.436 121.223 -0.456 0.000 2.209 97 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 97 L C 2.452 179.182 176.870 -0.234 0.000 1.094 97 L CA 1.109 55.697 54.840 -0.420 0.000 0.790 97 L CB -0.427 41.272 42.059 -0.600 0.000 0.932 97 L HN 0.343 nan 8.230 nan 0.000 0.447 98 K N 0.633 120.916 120.400 -0.195 0.000 2.026 98 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 98 K C 2.070 178.636 176.600 -0.057 0.000 1.048 98 K CA 1.465 57.707 56.287 -0.076 0.000 0.929 98 K CB -0.413 32.097 32.500 0.016 0.000 0.713 98 K HN 0.134 nan 8.250 nan 0.000 0.439 99 L N 0.254 121.383 121.223 -0.156 0.000 2.131 99 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 99 L C 2.070 178.842 176.870 -0.164 0.000 1.092 99 L CA 1.372 56.129 54.840 -0.138 0.000 0.759 99 L CB -0.323 41.549 42.059 -0.312 0.000 0.903 99 L HN 0.030 nan 8.230 nan 0.000 0.435 100 F N -0.402 119.313 119.950 -0.391 0.000 2.146 100 F HA -0.128 4.398 4.527 -0.000 0.000 0.298 100 F C 2.208 177.775 175.800 -0.387 0.000 1.096 100 F CA 1.792 59.458 58.000 -0.557 0.000 1.275 100 F CB 0.081 38.658 39.000 -0.705 0.000 1.008 100 F HN 0.083 nan 8.300 nan 0.000 0.480 101 I N -0.830 119.686 120.570 -0.090 0.000 3.228 101 I HA -0.134 4.036 4.170 -0.000 0.000 0.279 101 I C 2.004 178.022 176.117 -0.165 0.000 1.221 101 I CA 1.134 62.372 61.300 -0.103 0.000 1.458 101 I CB -0.188 37.774 38.000 -0.064 0.000 1.105 101 I HN 0.199 nan 8.210 nan 0.000 0.445 102 S N -0.499 115.120 115.700 -0.134 0.000 2.439 102 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 102 S C 1.822 176.374 174.600 -0.079 0.000 1.029 102 S CA 0.514 58.647 58.200 -0.112 0.000 0.946 102 S CB -0.090 63.066 63.200 -0.074 0.000 0.797 102 S HN 0.430 nan 8.310 nan 0.000 0.504 103 G N 1.485 110.213 108.800 -0.121 0.000 2.556 103 G HA2 0.277 4.237 3.960 -0.000 0.000 0.209 103 G HA3 0.277 4.237 3.960 -0.000 0.000 0.209 103 G C 1.286 176.070 174.900 -0.193 0.000 1.159 103 G CA 0.317 45.377 45.100 -0.067 0.000 0.828 103 G HN 0.480 nan 8.290 nan 0.000 0.553 104 I N 1.226 121.510 120.570 -0.476 0.000 2.556 104 I HA -0.007 4.163 4.170 -0.000 0.000 0.251 104 I C 2.922 178.746 176.117 -0.489 0.000 1.105 104 I CA 0.859 61.802 61.300 -0.596 0.000 1.436 104 I CB -0.115 37.144 38.000 -1.236 0.000 1.139 104 I HN 0.056 nan 8.210 nan 0.000 0.438 105 S N 1.609 116.994 115.700 -0.525 0.000 2.372 105 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 105 S C -0.481 173.971 174.600 -0.247 0.000 1.044 105 S CA 1.588 59.628 58.200 -0.267 0.000 1.050 105 S CB -1.929 61.168 63.200 -0.172 0.000 0.901 105 S HN 0.302 nan 8.310 nan 0.000 0.447 106 P HA -0.003 nan 4.420 nan 0.000 0.218 106 P C 1.140 178.228 177.300 -0.353 0.000 1.149 106 P CA 0.603 63.407 63.100 -0.493 0.000 0.817 106 P CB -0.135 30.867 31.700 -1.162 0.000 0.785 107 L N -0.128 120.894 121.223 -0.334 0.000 2.127 107 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 107 L C 2.188 178.875 176.870 -0.305 0.000 1.089 107 L CA 1.773 56.366 54.840 -0.412 0.000 0.757 107 L CB -1.746 40.165 42.059 -0.247 0.000 0.899 107 L HN 0.085 nan 8.230 nan 0.000 0.434 108 E N -1.200 118.972 120.200 -0.046 0.000 2.106 108 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 108 E C 2.180 178.866 176.600 0.144 0.000 0.984 108 E CA 1.101 57.584 56.400 0.138 0.000 0.806 108 E CB -0.326 29.517 29.700 0.238 0.000 0.750 108 E HN 0.560 nan 8.360 nan 0.000 0.458 109 H N 0.721 119.800 119.070 0.014 0.000 2.353 109 H HA -0.010 4.546 4.556 -0.000 0.000 0.300 109 H C 1.948 177.341 175.328 0.108 0.000 1.090 109 H CA 1.855 57.973 56.048 0.116 0.000 1.327 109 H CB -0.020 29.768 29.762 0.043 0.000 1.383 109 H HN 0.188 nan 8.280 nan 0.000 0.508 110 A N 0.288 123.096 122.820 -0.021 0.000 1.969 110 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 110 A C 2.514 180.122 177.584 0.040 0.000 1.169 110 A CA 1.330 53.333 52.037 -0.057 0.000 0.635 110 A CB -1.017 17.859 19.000 -0.207 0.000 0.810 110 A HN 0.529 nan 8.150 nan 0.000 0.445 111 A N -0.538 122.288 122.820 0.009 0.000 1.908 111 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 111 A C 2.008 179.863 177.584 0.452 0.000 1.181 111 A CA 1.714 54.045 52.037 0.491 0.000 0.627 111 A CB -0.747 18.592 19.000 0.564 0.000 0.818 111 A HN 0.863 nan 8.150 nan 0.000 0.445 112 F N 0.704 120.722 119.950 0.113 0.000 2.075 112 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 112 F C 2.264 178.060 175.800 -0.007 0.000 1.113 112 F CA 2.151 60.156 58.000 0.009 0.000 1.218 112 F CB -0.971 37.906 39.000 -0.205 0.000 0.984 112 F HN 0.322 nan 8.300 nan 0.000 0.472 113 Q N 0.502 119.916 119.800 -0.643 0.000 1.985 113 Q HA -0.165 4.175 4.340 -0.000 0.000 0.207 113 Q C 2.574 178.339 176.000 -0.390 0.000 0.996 113 Q CA 2.045 57.488 55.803 -0.599 0.000 0.851 113 Q CB -1.258 27.303 28.738 -0.295 0.000 0.921 113 Q HN 0.636 nan 8.270 nan 0.000 0.418 114 G N -0.190 108.478 108.800 -0.220 0.000 2.649 114 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 114 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 114 G C 1.045 175.528 174.900 -0.695 0.000 1.189 114 G CA 1.635 46.403 45.100 -0.554 0.000 0.777 114 G HN 0.380 nan 8.290 nan 0.000 0.602 115 Y N 1.307 121.503 120.300 -0.174 0.000 2.200 115 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 115 Y C 3.401 179.180 175.900 -0.201 0.000 1.137 115 Y CA 1.235 59.275 58.100 -0.100 0.000 1.163 115 Y CB -0.238 38.272 38.460 0.082 0.000 0.988 115 Y HN 0.197 nan 8.280 nan 0.000 0.518 116 S N 0.366 115.997 115.700 -0.116 0.000 2.378 116 S HA -0.358 4.112 4.470 -0.000 0.000 0.229 116 S C 1.969 176.423 174.600 -0.244 0.000 1.052 116 S CA 2.067 60.144 58.200 -0.205 0.000 1.084 116 S CB -0.490 62.472 63.200 -0.396 0.000 0.950 116 S HN 0.407 nan 8.310 nan 0.000 0.440 117 K N 0.800 120.996 120.400 -0.341 0.000 2.009 117 K HA -0.056 4.264 4.320 -0.000 0.000 0.210 117 K C 2.024 178.384 176.600 -0.401 0.000 1.049 117 K CA 1.421 57.492 56.287 -0.359 0.000 0.929 117 K CB -0.511 31.744 32.500 -0.408 0.000 0.714 117 K HN 0.159 nan 8.250 nan 0.000 0.440 118 V N 0.777 120.388 119.914 -0.506 0.000 2.515 118 V HA -0.096 4.023 4.120 -0.000 0.000 0.250 118 V C 2.141 177.973 176.094 -0.437 0.000 1.058 118 V CA 2.060 63.976 62.300 -0.640 0.000 1.064 118 V CB -0.483 30.951 31.823 -0.648 0.000 0.675 118 V HN 0.676 nan 8.190 nan 0.000 0.461 119 G N -0.508 108.164 108.800 -0.214 0.000 2.527 119 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 119 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 119 G C 1.614 176.430 174.900 -0.141 0.000 1.117 119 G CA 0.986 46.019 45.100 -0.111 0.000 0.759 119 G HN 0.476 nan 8.290 nan 0.000 0.556 120 R N -0.524 119.864 120.500 -0.187 0.000 2.142 120 R HA 0.150 4.490 4.340 -0.000 0.000 0.204 120 R C 2.411 178.650 176.300 -0.102 0.000 1.059 120 R CA 0.664 56.685 56.100 -0.132 0.000 1.055 120 R CB -0.566 29.649 30.300 -0.141 0.000 0.976 120 R HN 0.126 nan 8.270 nan 0.000 0.483 121 Q N -0.012 119.633 119.800 -0.257 0.000 2.124 121 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 121 Q C -0.113 175.728 176.000 -0.265 0.000 0.977 121 Q CA 0.788 56.438 55.803 -0.255 0.000 0.850 121 Q CB -0.254 28.219 28.738 -0.442 0.000 0.901 121 Q HN 0.177 nan 8.270 nan 0.000 0.429 122 F N 1.393 121.160 119.950 -0.304 0.000 2.495 122 F HA -0.002 4.525 4.527 -0.000 0.000 0.365 122 F C 1.648 176.846 175.800 -1.004 0.000 1.090 122 F CA -0.420 57.226 58.000 -0.591 0.000 1.235 122 F CB 0.664 39.234 39.000 -0.717 0.000 1.119 122 F HN -0.056 nan 8.300 nan 0.000 0.562 123 S N 0.995 116.063 115.700 -1.053 0.000 2.607 123 S HA 0.136 4.606 4.470 -0.000 0.000 0.224 123 S C 0.824 174.589 174.600 -1.392 0.000 0.969 123 S CA 0.094 57.266 58.200 -1.714 0.000 0.927 123 S CB -0.663 61.804 63.200 -1.220 0.000 0.772 123 S HN 0.693 nan 8.310 nan 0.000 0.533 124 G N 0.058 107.780 108.800 -1.796 0.000 2.347 124 G HA2 0.627 4.587 3.960 -0.000 0.000 0.314 124 G HA3 0.627 4.587 3.960 -0.000 0.000 0.314 124 G C 0.787 175.214 174.900 -0.789 0.000 1.126 124 G CA -0.342 43.958 45.100 -1.333 0.000 0.929 124 G HN 0.347 nan 8.290 nan 0.000 0.441 125 A N 2.611 125.163 122.820 -0.445 0.000 1.972 125 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 125 A C 2.536 179.969 177.584 -0.252 0.000 1.169 125 A CA 2.198 54.058 52.037 -0.296 0.000 0.635 125 A CB -0.587 18.311 19.000 -0.169 0.000 0.810 125 A HN 0.876 nan 8.150 nan 0.000 0.446 126 G N -0.224 108.437 108.800 -0.232 0.000 2.511 126 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.216 126 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.216 126 G C 1.793 176.517 174.900 -0.293 0.000 1.218 126 G CA 1.555 46.603 45.100 -0.086 0.000 0.788 126 G HN 0.860 nan 8.290 nan 0.000 0.560 127 A N 0.246 122.538 122.820 -0.880 0.000 2.024 127 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 127 A C 2.429 179.777 177.584 -0.393 0.000 1.164 127 A CA 1.735 53.196 52.037 -0.960 0.000 0.643 127 A CB -0.367 17.793 19.000 -1.401 0.000 0.806 127 A HN 0.381 nan 8.150 nan 0.000 0.451 128 R N -0.577 119.723 120.500 -0.334 0.000 2.066 128 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 128 R C 2.308 178.549 176.300 -0.098 0.000 1.131 128 R CA 1.663 57.658 56.100 -0.175 0.000 0.955 128 R CB -0.671 29.517 30.300 -0.187 0.000 0.851 128 R HN 0.603 nan 8.270 nan 0.000 0.432 129 V N -1.367 118.496 119.914 -0.084 0.000 2.407 129 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 129 V C 2.243 178.334 176.094 -0.005 0.000 1.055 129 V CA 1.858 64.135 62.300 -0.038 0.000 1.049 129 V CB -0.983 30.836 31.823 -0.007 0.000 0.662 129 V HN 0.265 nan 8.190 nan 0.000 0.455 130 A N -0.452 122.394 122.820 0.044 0.000 1.902 130 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 130 A C 2.357 179.950 177.584 0.015 0.000 1.181 130 A CA 2.247 54.335 52.037 0.085 0.000 0.623 130 A CB -1.376 17.740 19.000 0.193 0.000 0.818 130 A HN 0.675 nan 8.150 nan 0.000 0.443 131 C N -0.513 118.807 119.300 0.033 0.000 2.440 131 C HA -0.018 4.441 4.460 -0.000 0.000 0.278 131 C C 1.772 176.779 174.990 0.028 0.000 1.295 131 C CA 0.024 59.099 59.018 0.094 0.000 1.738 131 C CB -1.183 26.662 27.740 0.175 0.000 1.987 131 C HN 0.600 nan 8.230 nan 0.000 0.492 135 A N 1.346 124.099 122.820 -0.112 0.000 1.948 135 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 135 A C 1.934 179.653 177.584 0.225 0.000 1.177 135 A CA 1.699 53.819 52.037 0.139 0.000 0.636 135 A CB -0.695 18.396 19.000 0.153 0.000 0.815 135 A HN 0.603 nan 8.150 nan 0.000 0.449 136 I N -1.154 119.474 120.570 0.096 0.000 2.703 136 I HA -0.109 4.061 4.170 -0.000 0.000 0.259 136 I C 1.296 177.447 176.117 0.057 0.000 1.151 136 I CA 1.082 62.432 61.300 0.083 0.000 1.470 136 I CB -0.216 37.792 38.000 0.013 0.000 1.112 136 I HN 0.228 nan 8.210 nan 0.000 0.437 137 D N 1.273 121.717 120.400 0.073 0.000 2.133 137 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 137 D C 1.927 177.998 176.300 -0.382 0.000 0.997 137 D CA 1.251 55.217 54.000 -0.056 0.000 0.840 137 D CB -0.231 40.652 40.800 0.138 0.000 0.947 137 D HN 0.433 nan 8.370 nan 0.000 0.452 138 E N 0.365 120.494 120.200 -0.118 0.000 2.150 138 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 138 E C 2.291 178.873 176.600 -0.029 0.000 0.985 138 E CA 0.182 56.555 56.400 -0.045 0.000 0.814 138 E CB -0.270 29.576 29.700 0.243 0.000 0.752 138 E HN 0.270 nan 8.360 nan 0.000 0.466 139 L N 1.531 122.687 121.223 -0.112 0.000 2.056 139 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 139 L C 2.550 179.355 176.870 -0.107 0.000 1.078 139 L CA 1.677 56.310 54.840 -0.344 0.000 0.749 139 L CB -0.401 41.175 42.059 -0.805 0.000 0.901 139 L HN -0.064 nan 8.230 nan 0.000 0.433 140 R N -1.136 119.343 120.500 -0.036 0.000 2.103 140 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 140 R C 2.233 178.714 176.300 0.302 0.000 1.142 140 R CA 2.246 58.417 56.100 0.119 0.000 0.960 140 R CB -0.716 29.655 30.300 0.119 0.000 0.858 140 R HN 0.638 nan 8.270 nan 0.000 0.439 141 H N -0.883 118.352 119.070 0.275 0.000 2.352 141 H HA -0.120 4.435 4.556 -0.000 0.000 0.299 141 H C 2.425 177.873 175.328 0.199 0.000 1.097 141 H CA 1.332 57.620 56.048 0.399 0.000 1.311 141 H CB -0.019 29.968 29.762 0.373 0.000 1.377 141 H HN 0.292 nan 8.280 nan 0.000 0.504 142 S N 0.246 116.092 115.700 0.244 0.000 2.371 142 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 142 S C 1.998 176.633 174.600 0.058 0.000 1.029 142 S CA 1.066 59.354 58.200 0.147 0.000 0.978 142 S CB 0.059 63.395 63.200 0.227 0.000 0.833 142 S HN 0.438 nan 8.310 nan 0.000 0.466 143 Q N 0.234 120.074 119.800 0.067 0.000 2.096 143 Q HA -0.041 4.299 4.340 -0.000 0.000 0.197 143 Q C 2.460 178.438 176.000 -0.037 0.000 0.964 143 Q CA 1.689 57.462 55.803 -0.050 0.000 0.838 143 Q CB -0.705 28.033 28.738 0.000 0.000 0.906 143 Q HN 0.813 nan 8.270 nan 0.000 0.444 144 T N -0.451 114.251 114.554 0.247 0.000 2.849 144 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 144 T C 1.764 176.564 174.700 0.166 0.000 1.066 144 T CA 1.304 63.657 62.100 0.421 0.000 1.130 144 T CB -0.140 69.109 68.868 0.636 0.000 0.864 144 T HN 0.252 nan 8.240 nan 0.000 0.481 145 Q N 0.084 119.851 119.800 -0.056 0.000 2.123 145 Q HA 0.013 4.353 4.340 -0.000 0.000 0.196 145 Q C 2.684 178.589 176.000 -0.160 0.000 0.958 145 Q CA 0.717 56.384 55.803 -0.226 0.000 0.841 145 Q CB -0.159 28.411 28.738 -0.279 0.000 0.915 145 Q HN 0.315 nan 8.270 nan 0.000 0.455 146 Q N 0.330 120.043 119.800 -0.144 0.000 2.152 146 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 146 Q C 1.564 177.513 176.000 -0.086 0.000 0.985 146 Q CA 1.702 57.416 55.803 -0.148 0.000 0.863 146 Q CB -0.320 28.275 28.738 -0.239 0.000 0.904 146 Q HN 0.629 nan 8.270 nan 0.000 0.422 147 H N -0.714 118.326 119.070 -0.051 0.000 2.403 147 H HA 0.179 4.735 4.556 -0.000 0.000 0.298 147 H C 0.856 175.889 175.328 -0.492 0.000 1.059 147 H CA 0.017 55.995 56.048 -0.118 0.000 1.363 147 H CB 0.270 30.108 29.762 0.125 0.000 1.410 147 H HN 0.226 nan 8.280 nan 0.000 0.528 151 H N 0.311 119.400 119.070 0.032 0.000 2.357 151 H HA 0.194 4.750 4.556 -0.000 0.000 0.301 151 H C 1.588 176.931 175.328 0.025 0.000 1.082 151 H CA 2.534 58.590 56.048 0.013 0.000 1.342 151 H CB -0.283 29.471 29.762 -0.014 0.000 1.389 151 H HN 0.560 nan 8.280 nan 0.000 0.511 152 Y N 0.327 120.764 120.300 0.228 0.000 2.224 152 Y HA -0.245 4.305 4.550 -0.000 0.000 0.289 152 Y C 2.778 178.825 175.900 0.243 0.000 1.146 152 Y CA 1.531 59.785 58.100 0.258 0.000 1.182 152 Y CB -0.405 38.124 38.460 0.114 0.000 0.983 152 Y HN 0.432 nan 8.280 nan 0.000 0.524 153 N N 0.886 119.739 118.700 0.255 0.000 2.166 153 N HA -0.213 4.527 4.740 -0.000 0.000 0.186 153 N C 1.425 177.001 175.510 0.110 0.000 1.019 153 N CA 1.235 54.395 53.050 0.182 0.000 0.856 153 N CB -0.078 38.481 38.487 0.120 0.000 0.993 153 N HN 0.351 nan 8.380 nan 0.000 0.426 154 K N -0.874 119.524 120.400 -0.004 0.000 2.283 154 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 154 K C 0.791 177.151 176.600 -0.400 0.000 1.048 154 K CA 1.131 57.298 56.287 -0.200 0.000 0.948 154 K CB 0.007 32.331 32.500 -0.293 0.000 0.742 154 K HN 0.406 nan 8.250 nan 0.000 0.458 155 H N -2.390 116.603 119.070 -0.129 0.000 2.986 155 H HA 0.272 4.827 4.556 -0.000 0.000 0.267 155 H C -0.666 174.461 175.328 -0.336 0.000 1.072 155 H CA -0.145 55.745 56.048 -0.264 0.000 1.202 155 H CB 0.584 30.046 29.762 -0.500 0.000 1.535 155 H HN -0.092 nan 8.280 nan 0.000 0.522 156 F N -0.111 119.982 119.950 0.238 0.000 2.629 156 F HA 0.345 4.872 4.527 -0.000 0.000 0.316 156 F C 0.043 175.981 175.800 0.229 0.000 1.081 156 F CA -1.255 56.913 58.000 0.280 0.000 0.954 156 F CB 1.325 40.506 39.000 0.301 0.000 1.337 156 F HN -0.123 nan 8.300 nan 0.000 0.474 157 N N 0.079 119.051 118.700 0.453 0.000 2.463 157 N HA 0.402 5.142 4.740 -0.000 0.000 0.270 157 N C 0.643 176.313 175.510 0.267 0.000 1.205 157 N CA 0.698 53.955 53.050 0.344 0.000 0.974 157 N CB 1.288 39.961 38.487 0.310 0.000 1.197 157 N HN 0.905 nan 8.380 nan 0.000 0.504 158 G N 0.062 108.995 108.800 0.222 0.000 2.160 158 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 158 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 158 G C 0.177 175.044 174.900 -0.055 0.000 1.022 158 G CA 0.242 45.360 45.100 0.031 0.000 0.741 158 G HN 0.455 nan 8.290 nan 0.000 0.508 159 L N -0.196 121.008 121.223 -0.032 0.000 3.217 159 L HA 0.312 4.651 4.340 -0.000 0.000 0.288 159 L C 1.832 178.665 176.870 -0.062 0.000 1.202 159 L CA 0.378 55.192 54.840 -0.044 0.000 1.027 159 L CB -0.127 41.957 42.059 0.042 0.000 1.427 159 L HN 0.480 nan 8.230 nan 0.000 0.600 160 H N -2.263 116.836 119.070 0.049 0.000 2.547 160 H HA 0.205 4.761 4.556 -0.000 0.000 0.266 160 H C -0.335 175.008 175.328 0.025 0.000 0.988 160 H CA 0.481 56.548 56.048 0.032 0.000 1.147 160 H CB 0.543 30.323 29.762 0.031 0.000 1.365 160 H HN 0.297 nan 8.280 nan 0.000 0.589 161 D N 0.848 121.118 120.400 -0.217 0.000 2.760 161 D HA 0.107 4.747 4.640 -0.000 0.000 0.314 161 D C 1.503 177.768 176.300 -0.059 0.000 1.464 161 D CA 0.181 54.159 54.000 -0.036 0.000 0.797 161 D CB 0.783 41.616 40.800 0.055 0.000 1.149 161 D HN 0.457 nan 8.370 nan 0.000 0.455 162 G N 2.736 111.481 108.800 -0.093 0.000 2.859 162 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.236 162 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.236 162 G C -0.740 174.108 174.900 -0.086 0.000 1.207 162 G CA 1.123 46.164 45.100 -0.099 0.000 0.769 162 G HN 0.270 nan 8.290 nan 0.000 0.674 163 P HA -0.111 nan 4.420 nan 0.000 0.215 163 P C 1.164 178.437 177.300 -0.045 0.000 1.157 163 P CA 1.353 64.404 63.100 -0.081 0.000 0.874 163 P CB -0.255 31.393 31.700 -0.088 0.000 0.790 167 D N -0.137 120.094 120.400 -0.283 0.000 2.354 167 D HA 0.208 4.848 4.640 -0.000 0.000 0.209 167 D C 1.534 177.607 176.300 -0.379 0.000 1.015 167 D CA 0.609 54.410 54.000 -0.333 0.000 0.867 167 D CB 0.495 41.106 40.800 -0.314 0.000 0.933 167 D HN 0.454 nan 8.370 nan 0.000 0.520 168 R N -0.960 119.332 120.500 -0.347 0.000 2.562 168 R HA 0.206 4.546 4.340 -0.000 0.000 0.191 168 R C 0.291 176.532 176.300 -0.099 0.000 0.835 168 R CA -0.104 55.941 56.100 -0.092 0.000 1.036 168 R CB 0.749 30.855 30.300 -0.324 0.000 1.437 168 R HN -0.129 nan 8.270 nan 0.000 0.654 169 V N 5.016 124.515 119.914 -0.692 0.000 2.557 169 V HA -0.140 3.980 4.120 -0.000 0.000 0.301 169 V C 1.581 177.300 176.094 -0.626 0.000 1.026 169 V CA 0.199 61.772 62.300 -1.213 0.000 1.137 169 V CB 0.073 31.211 31.823 -1.142 0.000 0.917 169 V HN 0.481 nan 8.190 nan 0.000 0.484 170 W N 6.510 127.570 121.300 -0.401 0.000 2.285 170 W HA -0.347 4.313 4.660 -0.000 0.000 0.333 170 W C 2.135 178.577 176.519 -0.128 0.000 1.290 170 W CA 2.324 59.586 57.345 -0.138 0.000 1.234 170 W CB -1.747 27.674 29.460 -0.065 0.000 1.154 170 W HN 0.807 nan 8.180 nan 0.000 0.463 171 Y N 0.714 120.451 120.300 -0.939 0.000 2.333 171 Y HA -0.010 4.540 4.550 -0.000 0.000 0.290 171 Y C 2.348 178.061 175.900 -0.312 0.000 1.144 171 Y CA 1.617 59.274 58.100 -0.739 0.000 1.228 171 Y CB -1.463 36.288 38.460 -1.182 0.000 0.985 171 Y HN -0.037 nan 8.280 nan 0.000 0.542 172 L N 1.132 121.769 121.223 -0.978 0.000 2.622 172 L HA -0.065 4.275 4.340 -0.000 0.000 0.233 172 L C 2.266 178.914 176.870 -0.370 0.000 1.156 172 L CA 0.994 55.448 54.840 -0.644 0.000 0.866 172 L CB -0.610 40.984 42.059 -0.774 0.000 0.980 172 L HN 0.495 nan 8.230 nan 0.000 0.448 173 S N -1.861 113.717 115.700 -0.203 0.000 2.603 173 S HA -0.010 4.460 4.470 -0.000 0.000 0.220 173 S C 1.718 176.337 174.600 0.032 0.000 0.967 173 S CA 0.051 58.216 58.200 -0.058 0.000 0.920 173 S CB -0.180 63.070 63.200 0.082 0.000 0.773 173 S HN 0.135 nan 8.310 nan 0.000 0.529 174 V N 3.713 123.648 119.914 0.035 0.000 2.216 174 V HA -0.081 4.039 4.120 -0.000 0.000 0.243 174 V C 0.058 176.238 176.094 0.144 0.000 1.044 174 V CA 2.067 64.431 62.300 0.108 0.000 0.995 174 V CB -1.558 30.336 31.823 0.119 0.000 0.633 174 V HN 0.411 nan 8.190 nan 0.000 0.446 175 P HA -0.210 nan 4.420 nan 0.000 0.217 175 P C 1.569 179.013 177.300 0.241 0.000 1.150 175 P CA 1.751 64.969 63.100 0.198 0.000 0.832 175 P CB -0.021 31.785 31.700 0.178 0.000 0.787 176 K N 0.899 121.286 120.400 -0.021 0.000 2.026 176 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 176 K C 2.369 179.072 176.600 0.172 0.000 1.048 176 K CA 2.162 58.428 56.287 -0.034 0.000 0.929 176 K CB -0.355 31.916 32.500 -0.382 0.000 0.713 176 K HN 0.139 nan 8.250 nan 0.000 0.439 177 S N -0.036 115.769 115.700 0.175 0.000 2.423 177 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 177 S C 1.878 176.655 174.600 0.294 0.000 1.014 177 S CA 0.667 58.997 58.200 0.217 0.000 0.965 177 S CB -0.674 62.656 63.200 0.217 0.000 0.785 177 S HN 0.437 nan 8.310 nan 0.000 0.495 178 F N 1.188 121.275 119.950 0.228 0.000 2.091 178 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 178 F C 1.829 177.783 175.800 0.256 0.000 1.103 178 F CA 1.756 59.922 58.000 0.276 0.000 1.228 178 F CB -0.314 38.843 39.000 0.260 0.000 0.984 178 F HN 0.239 nan 8.300 nan 0.000 0.477 179 F N 0.401 120.483 119.950 0.220 0.000 2.387 179 F HA -0.049 4.478 4.527 -0.000 0.000 0.294 179 F C 2.096 177.930 175.800 0.056 0.000 1.093 179 F CA 0.981 59.026 58.000 0.075 0.000 1.420 179 F CB -0.499 38.598 39.000 0.162 0.000 1.086 179 F HN -0.113 nan 8.300 nan 0.000 0.531 180 D N 0.194 120.745 120.400 0.252 0.000 2.123 180 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 180 D C 1.966 178.313 176.300 0.078 0.000 0.992 180 D CA 1.399 55.483 54.000 0.141 0.000 0.833 180 D CB -0.419 40.452 40.800 0.119 0.000 0.954 180 D HN 0.176 nan 8.370 nan 0.000 0.455 181 D N 0.047 120.503 120.400 0.093 0.000 2.106 181 D HA -0.136 4.504 4.640 -0.000 0.000 0.191 181 D C 1.910 178.297 176.300 0.145 0.000 0.997 181 D CA 1.646 55.721 54.000 0.124 0.000 0.834 181 D CB -0.154 40.759 40.800 0.188 0.000 0.956 181 D HN 0.142 nan 8.370 nan 0.000 0.448 182 A N 0.460 123.253 122.820 -0.046 0.000 1.897 182 A HA -0.085 4.234 4.320 -0.000 0.000 0.215 182 A C 2.269 179.863 177.584 0.016 0.000 1.181 182 A CA 1.001 52.846 52.037 -0.319 0.000 0.620 182 A CB -0.313 18.036 19.000 -1.085 0.000 0.821 182 A HN 0.189 nan 8.150 nan 0.000 0.443 183 R N 0.212 120.744 120.500 0.054 0.000 2.236 183 R HA -0.033 4.307 4.340 -0.000 0.000 0.208 183 R C 2.106 178.381 176.300 -0.042 0.000 1.036 183 R CA 1.175 57.280 56.100 0.008 0.000 1.001 183 R CB -0.171 30.146 30.300 0.028 0.000 0.896 183 R HN 0.685 nan 8.270 nan 0.000 0.464 184 S N -0.085 115.613 115.700 -0.002 0.000 2.528 184 S HA 0.182 4.652 4.470 -0.000 0.000 0.219 184 S C 1.036 175.650 174.600 0.023 0.000 0.985 184 S CA -0.084 58.109 58.200 -0.011 0.000 0.914 184 S CB 0.298 63.488 63.200 -0.017 0.000 0.776 184 S HN 0.231 nan 8.310 nan 0.000 0.526 185 A N 1.248 124.096 122.820 0.047 0.000 2.267 185 A HA 0.738 5.057 4.320 -0.000 0.000 0.271 185 A C 0.856 178.505 177.584 0.107 0.000 1.131 185 A CA -0.143 51.951 52.037 0.095 0.000 0.818 185 A CB -0.495 18.543 19.000 0.064 0.000 1.118 185 A HN 0.560 nan 8.150 nan 0.000 0.501 186 G N -1.936 106.956 108.800 0.153 0.000 2.583 186 G HA2 0.508 4.468 3.960 -0.000 0.000 0.280 186 G HA3 0.508 4.468 3.960 -0.000 0.000 0.280 186 G C -1.973 172.909 174.900 -0.028 0.000 1.376 186 G CA -0.541 44.667 45.100 0.181 0.000 1.043 186 G HN 0.425 nan 8.290 nan 0.000 0.538 187 P HA 0.073 nan 4.420 nan 0.000 0.221 187 P C 1.311 178.610 177.300 -0.001 0.000 1.155 187 P CA 0.817 63.745 63.100 -0.287 0.000 0.812 187 P CB 0.125 31.327 31.700 -0.831 0.000 0.801 188 F N 0.716 120.786 119.950 0.201 0.000 2.187 188 F HA 0.022 4.549 4.527 -0.000 0.000 0.295 188 F C 2.673 178.259 175.800 -0.356 0.000 1.091 188 F CA 0.952 59.039 58.000 0.145 0.000 1.308 188 F CB -1.042 38.122 39.000 0.273 0.000 1.030 188 F HN -0.050 nan 8.300 nan 0.000 0.487 189 E N 0.421 120.225 120.200 -0.661 0.000 2.077 189 E HA -0.267 4.082 4.350 -0.000 0.000 0.193 189 E C 2.156 178.341 176.600 -0.692 0.000 0.989 189 E CA 1.280 56.853 56.400 -1.379 0.000 0.800 189 E CB -0.351 28.641 29.700 -1.179 0.000 0.746 189 E HN 0.380 nan 8.360 nan 0.000 0.452 190 F N 0.768 120.407 119.950 -0.518 0.000 2.095 190 F HA -0.223 4.303 4.527 -0.000 0.000 0.298 190 F C 1.982 177.536 175.800 -0.409 0.000 1.104 190 F CA 1.268 58.957 58.000 -0.518 0.000 1.232 190 F CB -0.239 38.508 39.000 -0.422 0.000 0.987 190 F HN 0.119 nan 8.300 nan 0.000 0.475 191 L N 0.048 121.227 121.223 -0.074 0.000 2.109 191 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 191 L C 2.352 179.215 176.870 -0.013 0.000 1.086 191 L CA 2.152 57.008 54.840 0.025 0.000 0.760 191 L CB -1.131 41.106 42.059 0.296 0.000 0.910 191 L HN 0.155 nan 8.230 nan 0.000 0.437 192 T N -0.845 113.689 114.554 -0.033 0.000 2.915 192 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 192 T C 1.822 176.521 174.700 -0.002 0.000 1.071 192 T CA 1.002 63.165 62.100 0.105 0.000 1.132 192 T CB -0.230 68.756 68.868 0.197 0.000 0.878 192 T HN 0.431 nan 8.240 nan 0.000 0.479 193 A N 0.920 123.425 122.820 -0.525 0.000 1.903 193 A HA 0.145 4.465 4.320 -0.000 0.000 0.213 193 A C 2.041 179.343 177.584 -0.470 0.000 1.185 193 A CA 0.720 52.208 52.037 -0.915 0.000 0.628 193 A CB -0.150 17.417 19.000 -2.389 0.000 0.830 193 A HN 0.350 nan 8.150 nan 0.000 0.446 194 I N -0.957 119.280 120.570 -0.554 0.000 2.681 194 I HA 0.007 4.177 4.170 -0.000 0.000 0.247 194 I C 2.462 178.699 176.117 0.201 0.000 1.091 194 I CA 1.191 62.340 61.300 -0.252 0.000 1.442 194 I CB -1.536 36.010 38.000 -0.756 0.000 1.219 194 I HN 0.170 nan 8.210 nan 0.000 0.451 195 S N 1.454 117.265 115.700 0.184 0.000 2.343 195 S HA -0.173 4.297 4.470 -0.000 0.000 0.219 195 S C 1.912 176.731 174.600 0.366 0.000 1.033 195 S CA 1.573 59.989 58.200 0.359 0.000 1.014 195 S CB -0.549 62.886 63.200 0.392 0.000 0.915 195 S HN 0.343 nan 8.310 nan 0.000 0.435 196 F N 2.349 122.430 119.950 0.219 0.000 2.022 196 F HA -0.090 4.437 4.527 -0.000 0.000 0.293 196 F C 2.587 178.563 175.800 0.293 0.000 1.142 196 F CA 1.702 59.838 58.000 0.228 0.000 1.177 196 F CB -0.792 38.310 39.000 0.170 0.000 0.982 196 F HN 0.104 nan 8.300 nan 0.000 0.473 197 S N -0.009 115.877 115.700 0.310 0.000 2.368 197 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 197 S C 1.772 176.605 174.600 0.387 0.000 1.029 197 S CA 1.440 59.848 58.200 0.348 0.000 0.988 197 S CB -0.781 62.783 63.200 0.607 0.000 0.838 197 S HN 0.483 nan 8.310 nan 0.000 0.462 198 F N 1.653 121.739 119.950 0.226 0.000 2.274 198 F HA 0.263 4.790 4.527 -0.000 0.000 0.288 198 F C 2.231 178.174 175.800 0.238 0.000 1.069 198 F CA 0.801 58.963 58.000 0.269 0.000 1.343 198 F CB -0.111 39.069 39.000 0.300 0.000 1.089 198 F HN 0.034 nan 8.300 nan 0.000 0.517 199 E N -1.433 118.975 120.200 0.347 0.000 2.216 199 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 199 E C 1.537 178.206 176.600 0.114 0.000 0.988 199 E CA 1.090 57.616 56.400 0.210 0.000 0.834 199 E CB -0.169 29.742 29.700 0.352 0.000 0.772 199 E HN 0.554 nan 8.360 nan 0.000 0.479 200 Y N -0.796 119.503 120.300 -0.002 0.000 2.284 200 Y HA 0.039 4.589 4.550 -0.000 0.000 0.293 200 Y C 1.818 177.667 175.900 -0.083 0.000 1.140 200 Y CA 0.818 58.877 58.100 -0.069 0.000 1.153 200 Y CB -0.315 38.027 38.460 -0.198 0.000 1.114 200 Y HN -0.148 nan 8.280 nan 0.000 0.521 201 V N 0.780 120.866 119.914 0.286 0.000 2.283 201 V HA -0.228 3.892 4.120 -0.000 0.000 0.243 201 V C 1.765 177.999 176.094 0.234 0.000 1.039 201 V CA 2.206 64.657 62.300 0.252 0.000 1.016 201 V CB -0.687 31.259 31.823 0.206 0.000 0.650 201 V HN 0.376 nan 8.190 nan 0.000 0.449 202 L N -0.941 120.391 121.223 0.182 0.000 2.693 202 L HA 0.165 4.505 4.340 -0.000 0.000 0.235 202 L C 2.214 179.097 176.870 0.022 0.000 1.127 202 L CA 0.408 55.337 54.840 0.148 0.000 0.914 202 L CB -0.288 41.901 42.059 0.217 0.000 1.193 202 L HN 0.269 nan 8.230 nan 0.000 0.502 203 T N 0.488 115.017 114.554 -0.042 0.000 2.555 203 T HA -0.253 4.097 4.350 -0.000 0.000 0.264 203 T C 1.640 176.343 174.700 0.006 0.000 1.083 203 T CA 2.554 64.601 62.100 -0.088 0.000 1.179 203 T CB -0.194 68.619 68.868 -0.091 0.000 0.863 203 T HN 0.456 nan 8.240 nan 0.000 0.412 204 N N 0.439 119.122 118.700 -0.028 0.000 2.053 204 N HA -0.180 4.560 4.740 -0.000 0.000 0.200 204 N C 1.959 177.361 175.510 -0.179 0.000 1.041 204 N CA 1.921 54.895 53.050 -0.128 0.000 0.882 204 N CB -0.597 37.809 38.487 -0.134 0.000 1.080 204 N HN 0.326 nan 8.380 nan 0.000 0.481 205 L N 0.999 122.149 121.223 -0.121 0.000 2.369 205 L HA -0.187 4.153 4.340 -0.000 0.000 0.220 205 L C 2.191 179.136 176.870 0.125 0.000 1.119 205 L CA 0.688 55.536 54.840 0.012 0.000 0.780 205 L CB -0.170 42.001 42.059 0.187 0.000 0.906 205 L HN 0.442 nan 8.230 nan 0.000 0.442 206 L N -2.229 119.055 121.223 0.101 0.000 2.435 206 L HA 0.008 4.348 4.340 -0.000 0.000 0.195 206 L C 2.330 179.305 176.870 0.174 0.000 1.072 206 L CA 1.135 56.066 54.840 0.152 0.000 0.833 206 L CB -0.859 41.285 42.059 0.142 0.000 1.081 206 L HN 0.048 nan 8.230 nan 0.000 0.485 207 F N 1.001 121.020 119.950 0.115 0.000 2.011 207 F HA -0.256 4.270 4.527 -0.000 0.000 0.296 207 F C 2.785 178.685 175.800 0.165 0.000 1.144 207 F CA 2.284 60.389 58.000 0.174 0.000 1.185 207 F CB -1.018 38.063 39.000 0.136 0.000 0.961 207 F HN -0.128 nan 8.300 nan 0.000 0.485 208 V N 0.771 120.777 119.914 0.155 0.000 2.277 208 V HA -0.308 3.812 4.120 -0.000 0.000 0.253 208 V C -0.442 175.681 176.094 0.047 0.000 1.067 208 V CA 2.427 64.765 62.300 0.064 0.000 1.047 208 V CB -1.618 30.082 31.823 -0.205 0.000 0.649 208 V HN 0.194 nan 8.190 nan 0.000 0.447 209 P HA -0.147 nan 4.420 nan 0.000 0.202 209 P C 0.822 178.082 177.300 -0.068 0.000 1.149 209 P CA 0.996 64.057 63.100 -0.065 0.000 0.931 209 P CB -0.254 31.371 31.700 -0.125 0.000 0.762 213 G N 2.259 111.138 108.800 0.132 0.000 2.440 213 G HA2 0.097 4.057 3.960 -0.000 0.000 0.218 213 G HA3 0.097 4.057 3.960 -0.000 0.000 0.218 213 G C 1.513 176.478 174.900 0.108 0.000 1.154 213 G CA 1.389 46.566 45.100 0.128 0.000 0.767 213 G HN 0.955 nan 8.290 nan 0.000 0.552 214 A N 0.904 123.753 122.820 0.048 0.000 1.930 214 A HA 0.452 4.772 4.320 -0.000 0.000 0.215 214 A C 2.780 180.299 177.584 -0.108 0.000 1.176 214 A CA 1.772 53.786 52.037 -0.039 0.000 0.632 214 A CB -0.758 18.218 19.000 -0.040 0.000 0.819 214 A HN 0.811 nan 8.150 nan 0.000 0.445 215 A N -0.472 122.288 122.820 -0.100 0.000 1.870 215 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 215 A C 1.942 179.470 177.584 -0.093 0.000 1.286 215 A CA 1.950 53.922 52.037 -0.109 0.000 0.682 215 A CB -1.421 17.518 19.000 -0.101 0.000 0.844 215 A HN 0.615 nan 8.150 nan 0.000 0.460 216 Y N 0.151 120.397 120.300 -0.091 0.000 2.639 216 Y HA -0.147 4.403 4.550 -0.000 0.000 0.289 216 Y C 1.678 177.484 175.900 -0.157 0.000 1.155 216 Y CA 1.524 59.563 58.100 -0.103 0.000 1.379 216 Y CB -0.002 38.396 38.460 -0.104 0.000 0.967 216 Y HN 0.403 nan 8.280 nan 0.000 0.569 217 N N -1.427 117.233 118.700 -0.067 0.000 2.197 217 N HA 0.142 4.882 4.740 -0.000 0.000 0.228 217 N C 0.875 176.211 175.510 -0.290 0.000 1.212 217 N CA 0.811 53.706 53.050 -0.258 0.000 0.883 217 N CB 1.328 39.487 38.487 -0.548 0.000 1.107 217 N HN 0.279 nan 8.380 nan 0.000 0.519 218 G N 1.895 110.609 108.800 -0.143 0.000 2.132 218 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.228 218 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.228 218 G C -0.321 174.612 174.900 0.056 0.000 1.000 218 G CA 0.394 45.479 45.100 -0.025 0.000 0.693 218 G HN 0.459 nan 8.290 nan 0.000 0.515 222 T N 0.190 114.646 114.554 -0.163 0.000 2.622 222 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 222 T C 1.848 176.488 174.700 -0.099 0.000 1.047 222 T CA 2.168 64.168 62.100 -0.167 0.000 1.159 222 T CB -0.610 68.102 68.868 -0.260 0.000 0.863 222 T HN 0.654 nan 8.240 nan 0.000 0.422 223 V N 1.150 120.950 119.914 -0.191 0.000 2.252 223 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 223 V C 2.526 178.466 176.094 -0.257 0.000 1.056 223 V CA 2.659 64.728 62.300 -0.385 0.000 1.022 223 V CB -1.147 30.400 31.823 -0.461 0.000 0.641 223 V HN 0.590 nan 8.190 nan 0.000 0.445 224 T N 0.379 114.880 114.554 -0.088 0.000 2.592 224 T HA -0.291 4.059 4.350 -0.000 0.000 0.267 224 T C 1.363 176.081 174.700 0.030 0.000 1.060 224 T CA 2.628 64.721 62.100 -0.011 0.000 1.167 224 T CB -0.550 68.310 68.868 -0.012 0.000 0.863 224 T HN 0.671 nan 8.240 nan 0.000 0.431 225 F N 1.537 121.493 119.950 0.011 0.000 1.983 225 F HA 0.084 4.611 4.527 -0.000 0.000 0.295 225 F C 2.552 178.390 175.800 0.063 0.000 1.197 225 F CA 1.624 59.659 58.000 0.058 0.000 1.165 225 F CB -1.251 37.835 39.000 0.143 0.000 0.970 225 F HN 0.217 nan 8.300 nan 0.000 0.488 226 G N 0.367 109.537 108.800 0.616 0.000 2.927 226 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.229 226 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.229 226 G C 1.688 176.747 174.900 0.266 0.000 1.102 226 G CA 1.680 47.159 45.100 0.633 0.000 0.742 226 G HN 0.527 nan 8.290 nan 0.000 0.652 227 F N 0.233 120.130 119.950 -0.088 0.000 2.050 227 F HA -0.020 4.507 4.527 -0.000 0.000 0.284 227 F C 3.068 178.707 175.800 -0.270 0.000 1.194 227 F CA 0.728 58.644 58.000 -0.140 0.000 1.131 227 F CB -0.693 38.260 39.000 -0.078 0.000 1.009 227 F HN 0.251 nan 8.300 nan 0.000 0.487 228 S N 0.553 116.238 115.700 -0.024 0.000 2.455 228 S HA -0.334 4.135 4.470 -0.000 0.000 0.252 228 S C 1.379 175.761 174.600 -0.362 0.000 1.075 228 S CA 1.312 59.399 58.200 -0.189 0.000 1.038 228 S CB -0.664 62.431 63.200 -0.174 0.000 0.835 228 S HN 0.392 nan 8.310 nan 0.000 0.482 229 A N -0.574 121.837 122.820 -0.682 0.000 2.412 229 A HA 0.386 4.706 4.320 -0.000 0.000 0.253 229 A C 1.500 178.643 177.584 -0.735 0.000 1.334 229 A CA -0.090 51.342 52.037 -1.008 0.000 0.929 229 A CB -0.071 17.216 19.000 -2.856 0.000 0.983 229 A HN 0.649 nan 8.150 nan 0.000 0.508 230 Q N -2.112 117.418 119.800 -0.451 0.000 2.024 230 Q HA -0.014 4.326 4.340 -0.000 0.000 0.227 230 Q C 1.679 177.501 176.000 -0.298 0.000 0.720 230 Q CA 0.746 56.309 55.803 -0.399 0.000 0.884 230 Q CB 0.028 28.565 28.738 -0.335 0.000 1.212 230 Q HN 0.621 nan 8.270 nan 0.000 0.450 231 S N 1.490 117.040 115.700 -0.250 0.000 2.448 231 S HA -0.238 4.232 4.470 -0.000 0.000 0.247 231 S C 1.087 175.543 174.600 -0.240 0.000 1.033 231 S CA 2.099 60.170 58.200 -0.215 0.000 1.003 231 S CB -0.031 63.059 63.200 -0.184 0.000 0.786 231 S HN 0.282 nan 8.310 nan 0.000 0.495 232 D N 0.817 121.062 120.400 -0.259 0.000 2.107 232 D HA -0.020 4.619 4.640 -0.000 0.000 0.204 232 D C 2.175 178.232 176.300 -0.405 0.000 0.978 232 D CA 1.058 54.891 54.000 -0.278 0.000 0.852 232 D CB -0.692 39.986 40.800 -0.202 0.000 1.008 232 D HN 0.340 nan 8.370 nan 0.000 0.458 233 E N 1.198 121.087 120.200 -0.518 0.000 2.136 233 E HA -0.231 4.119 4.350 -0.000 0.000 0.202 233 E C 2.025 178.511 176.600 -0.190 0.000 1.019 233 E CA 1.113 57.289 56.400 -0.372 0.000 0.819 233 E CB -0.558 28.918 29.700 -0.372 0.000 0.739 233 E HN 0.249 nan 8.360 nan 0.000 0.458 234 A N 1.131 123.829 122.820 -0.204 0.000 1.940 234 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 234 A C 2.218 179.721 177.584 -0.136 0.000 1.190 234 A CA 2.128 54.079 52.037 -0.143 0.000 0.647 234 A CB -0.541 18.385 19.000 -0.123 0.000 0.821 234 A HN 0.190 nan 8.150 nan 0.000 0.457 235 R N -1.485 118.849 120.500 -0.277 0.000 2.090 235 R HA 0.024 4.364 4.340 -0.000 0.000 0.228 235 R C 0.772 177.101 176.300 0.048 0.000 1.110 235 R CA 0.526 56.417 56.100 -0.348 0.000 0.973 235 R CB -0.311 29.726 30.300 -0.439 0.000 0.869 235 R HN 0.718 nan 8.270 nan 0.000 0.440 239 L N 2.197 123.591 121.223 0.286 0.000 2.270 239 L HA 0.612 4.952 4.340 -0.000 0.000 0.210 239 L C 2.096 179.192 176.870 0.376 0.000 1.104 239 L CA 2.161 57.200 54.840 0.331 0.000 0.804 239 L CB -0.793 41.443 42.059 0.295 0.000 0.937 239 L HN 0.406 nan 8.230 nan 0.000 0.450 240 G N -0.110 108.927 108.800 0.395 0.000 2.616 240 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.215 240 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.215 240 G C 1.414 176.623 174.900 0.515 0.000 1.284 240 G CA 0.641 46.027 45.100 0.477 0.000 0.823 240 G HN 0.261 nan 8.290 nan 0.000 0.569 241 L N 0.892 122.412 121.223 0.494 0.000 2.113 241 L HA -0.238 4.102 4.340 -0.000 0.000 0.237 241 L C 2.477 179.464 176.870 0.195 0.000 1.113 241 L CA 2.470 57.492 54.840 0.305 0.000 0.837 241 L CB -1.001 41.245 42.059 0.311 0.000 0.929 241 L HN 0.384 nan 8.230 nan 0.000 0.449 242 E N -1.562 118.752 120.200 0.189 0.000 2.478 242 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 242 E C 1.939 178.619 176.600 0.133 0.000 1.046 242 E CA 0.568 57.002 56.400 0.056 0.000 0.870 242 E CB 0.257 29.890 29.700 -0.113 0.000 0.818 242 E HN 0.424 nan 8.360 nan 0.000 0.527 243 V N 0.556 120.644 119.914 0.289 0.000 2.788 243 V HA -0.116 4.004 4.120 -0.000 0.000 0.241 243 V C 2.041 178.295 176.094 0.267 0.000 1.083 243 V CA 0.716 63.287 62.300 0.450 0.000 1.103 243 V CB 0.091 32.227 31.823 0.522 0.000 0.800 243 V HN 0.218 nan 8.190 nan 0.000 0.476 244 I N 0.044 120.663 120.570 0.083 0.000 2.163 244 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 244 I C 2.179 178.150 176.117 -0.243 0.000 1.085 244 I CA 1.974 63.187 61.300 -0.146 0.000 1.347 244 I CB -1.235 36.460 38.000 -0.510 0.000 1.044 244 I HN 0.146 nan 8.210 nan 0.000 0.408 245 K N -0.088 120.144 120.400 -0.281 0.000 2.173 245 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 245 K C 1.998 178.456 176.600 -0.236 0.000 1.046 245 K CA 2.164 58.147 56.287 -0.506 0.000 0.929 245 K CB -0.512 31.815 32.500 -0.288 0.000 0.720 245 K HN 0.508 nan 8.250 nan 0.000 0.453 246 F N 0.895 120.754 119.950 -0.153 0.000 2.179 246 F HA 0.038 4.565 4.527 -0.000 0.000 0.292 246 F C 1.750 177.486 175.800 -0.106 0.000 1.089 246 F CA 0.728 58.690 58.000 -0.064 0.000 1.295 246 F CB -0.172 38.885 39.000 0.095 0.000 1.041 246 F HN -0.176 nan 8.300 nan 0.000 0.487 247 I N 0.566 120.998 120.570 -0.230 0.000 2.194 247 I HA -0.341 3.829 4.170 -0.000 0.000 0.246 247 I C 2.227 178.134 176.117 -0.350 0.000 1.093 247 I CA 1.617 62.699 61.300 -0.363 0.000 1.355 247 I CB -0.582 37.353 38.000 -0.108 0.000 1.046 247 I HN 0.222 nan 8.210 nan 0.000 0.413 248 L N 0.284 121.336 121.223 -0.285 0.000 2.109 248 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 248 L C 2.271 179.056 176.870 -0.142 0.000 1.086 248 L CA 1.216 55.928 54.840 -0.214 0.000 0.760 248 L CB -0.494 41.420 42.059 -0.240 0.000 0.910 248 L HN 0.341 nan 8.230 nan 0.000 0.437 249 E N -0.518 119.594 120.200 -0.146 0.000 2.419 249 E HA -0.105 4.244 4.350 -0.000 0.000 0.190 249 E C 1.671 178.170 176.600 -0.169 0.000 1.040 249 E CA -0.016 56.369 56.400 -0.024 0.000 0.900 249 E CB 0.289 30.099 29.700 0.184 0.000 1.054 249 E HN 0.287 nan 8.360 nan 0.000 0.462 250 Q N 0.545 120.161 119.800 -0.306 0.000 2.339 250 Q HA 0.093 4.433 4.340 -0.000 0.000 0.205 250 Q C -0.520 175.378 176.000 -0.171 0.000 0.925 250 Q CA 0.755 56.330 55.803 -0.381 0.000 0.898 250 Q CB 0.463 28.763 28.738 -0.730 0.000 1.013 250 Q HN 0.374 nan 8.270 nan 0.000 0.504 251 H N -1.029 117.890 119.070 -0.252 0.000 3.155 251 H HA 0.079 4.635 4.556 -0.000 0.000 0.328 251 H C -0.269 174.965 175.328 -0.157 0.000 1.059 251 H CA 0.004 55.940 56.048 -0.187 0.000 1.378 251 H CB 1.274 30.919 29.762 -0.195 0.000 1.998 251 H HN 0.050 nan 8.280 nan 0.000 0.480 252 E N 2.053 122.108 120.200 -0.242 0.000 2.169 252 E HA -0.215 4.135 4.350 -0.000 0.000 0.202 252 E C 0.879 177.498 176.600 0.031 0.000 1.016 252 E CA 2.097 58.429 56.400 -0.113 0.000 0.817 252 E CB 0.264 29.851 29.700 -0.189 0.000 0.736 252 E HN 0.518 nan 8.360 nan 0.000 0.462 253 D N -0.171 120.412 120.400 0.305 0.000 2.144 253 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 253 D C 1.424 177.688 176.300 -0.059 0.000 0.984 253 D CA 0.675 54.747 54.000 0.120 0.000 0.834 253 D CB -0.296 40.526 40.800 0.037 0.000 0.955 253 D HN 0.157 nan 8.370 nan 0.000 0.465 254 N N 0.315 118.963 118.700 -0.088 0.000 2.289 254 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 254 N C 1.987 177.380 175.510 -0.196 0.000 1.016 254 N CA 0.262 53.191 53.050 -0.203 0.000 0.872 254 N CB -0.420 37.925 38.487 -0.237 0.000 0.973 254 N HN 0.106 nan 8.380 nan 0.000 0.433 255 V N 2.621 122.458 119.914 -0.129 0.000 2.231 255 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 255 V C -0.459 175.550 176.094 -0.142 0.000 1.058 255 V CA 2.159 64.391 62.300 -0.113 0.000 1.022 255 V CB -1.466 30.318 31.823 -0.066 0.000 0.640 255 V HN 0.310 nan 8.190 nan 0.000 0.445 256 P HA -0.084 nan 4.420 nan 0.000 0.219 256 P C 1.804 178.946 177.300 -0.263 0.000 1.150 256 P CA 1.453 64.454 63.100 -0.164 0.000 0.814 256 P CB -0.032 31.587 31.700 -0.136 0.000 0.787 257 I N -0.359 120.002 120.570 -0.347 0.000 2.163 257 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 257 I C 2.543 178.206 176.117 -0.758 0.000 1.085 257 I CA 1.260 62.193 61.300 -0.612 0.000 1.347 257 I CB -1.055 36.533 38.000 -0.688 0.000 1.044 257 I HN -0.215 nan 8.210 nan 0.000 0.408 258 V N 0.504 120.141 119.914 -0.462 0.000 2.380 258 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 258 V C 2.517 178.571 176.094 -0.067 0.000 1.063 258 V CA 2.220 64.403 62.300 -0.196 0.000 1.055 258 V CB -0.688 31.078 31.823 -0.094 0.000 0.657 258 V HN 0.471 nan 8.190 nan 0.000 0.455 259 Q N 0.268 120.000 119.800 -0.113 0.000 2.046 259 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 259 Q C 2.323 178.320 176.000 -0.006 0.000 0.975 259 Q CA 1.876 57.660 55.803 -0.032 0.000 0.836 259 Q CB -0.364 28.334 28.738 -0.067 0.000 0.896 259 Q HN 0.502 nan 8.270 nan 0.000 0.428 260 R N -1.078 119.340 120.500 -0.137 0.000 2.119 260 R HA -0.194 4.145 4.340 -0.000 0.000 0.246 260 R C 1.871 178.247 176.300 0.126 0.000 1.146 260 R CA 1.897 57.924 56.100 -0.122 0.000 0.962 260 R CB -0.360 29.746 30.300 -0.324 0.000 0.863 260 R HN 0.415 nan 8.270 nan 0.000 0.442 261 W N 0.510 121.902 121.300 0.152 0.000 2.354 261 W HA -0.092 4.568 4.660 -0.000 0.000 0.315 261 W C 2.034 178.809 176.519 0.425 0.000 1.206 261 W CA 0.574 58.110 57.345 0.320 0.000 1.290 261 W CB -1.048 28.615 29.460 0.338 0.000 1.152 261 W HN 0.110 nan 8.180 nan 0.000 0.489 262 I N 0.414 121.335 120.570 0.585 0.000 2.145 262 I HA -0.369 3.801 4.170 -0.000 0.000 0.244 262 I C 2.089 178.508 176.117 0.504 0.000 1.075 262 I CA 1.858 63.495 61.300 0.562 0.000 1.332 262 I CB -0.668 37.600 38.000 0.448 0.000 1.033 262 I HN -0.122 nan 8.210 nan 0.000 0.410 263 D N 0.688 121.294 120.400 0.344 0.000 2.092 263 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 263 D C 2.091 178.643 176.300 0.419 0.000 0.994 263 D CA 1.386 55.576 54.000 0.316 0.000 0.828 263 D CB -0.251 40.640 40.800 0.151 0.000 0.963 263 D HN 0.315 nan 8.370 nan 0.000 0.450 264 K N -0.343 120.246 120.400 0.315 0.000 2.002 264 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 264 K C 2.182 178.828 176.600 0.076 0.000 1.048 264 K CA 1.175 57.530 56.287 0.113 0.000 0.930 264 K CB -0.313 32.153 32.500 -0.056 0.000 0.714 264 K HN 0.169 nan 8.250 nan 0.000 0.438 265 W N 0.235 121.791 121.300 0.426 0.000 2.467 265 W HA -0.049 4.611 4.660 -0.000 0.000 0.275 265 W C 1.976 178.799 176.519 0.507 0.000 1.239 265 W CA 0.269 57.866 57.345 0.420 0.000 1.266 265 W CB -0.360 29.300 29.460 0.334 0.000 1.112 265 W HN 0.155 nan 8.180 nan 0.000 0.576 266 F N -0.243 120.068 119.950 0.601 0.000 2.075 266 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 266 F C 2.184 178.294 175.800 0.517 0.000 1.113 266 F CA 1.812 60.129 58.000 0.528 0.000 1.218 266 F CB -1.027 38.238 39.000 0.441 0.000 0.984 266 F HN -0.016 nan 8.300 nan 0.000 0.472 267 W N 2.155 123.522 121.300 0.112 0.000 2.355 267 W HA -0.194 4.466 4.660 -0.000 0.000 0.309 267 W C 2.416 179.002 176.519 0.112 0.000 1.206 267 W CA 1.928 59.298 57.345 0.042 0.000 1.284 267 W CB -0.383 29.192 29.460 0.191 0.000 1.145 267 W HN 0.058 nan 8.180 nan 0.000 0.502 268 R N -0.123 120.530 120.500 0.254 0.000 2.082 268 R HA -0.151 4.189 4.340 -0.000 0.000 0.228 268 R C 2.521 179.008 176.300 0.312 0.000 1.140 268 R CA 1.769 58.043 56.100 0.290 0.000 0.920 268 R CB -1.522 28.962 30.300 0.307 0.000 0.828 268 R HN 0.246 nan 8.270 nan 0.000 0.430 269 G N 1.704 110.860 108.800 0.592 0.000 2.900 269 G HA2 -0.410 3.549 3.960 -0.000 0.000 0.255 269 G HA3 -0.410 3.549 3.960 -0.000 0.000 0.255 269 G C 1.213 176.145 174.900 0.054 0.000 1.105 269 G CA 1.742 47.040 45.100 0.331 0.000 0.735 269 G HN 0.445 nan 8.290 nan 0.000 0.652 270 F N 1.811 121.571 119.950 -0.317 0.000 2.113 270 F HA 0.102 4.629 4.527 -0.000 0.000 0.297 270 F C 2.832 178.339 175.800 -0.487 0.000 1.103 270 F CA 1.800 59.527 58.000 -0.455 0.000 1.248 270 F CB -0.247 38.188 39.000 -0.943 0.000 0.999 270 F HN -0.027 nan 8.300 nan 0.000 0.475 271 R N 0.588 120.574 120.500 -0.856 0.000 2.081 271 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 271 R C 2.253 178.281 176.300 -0.454 0.000 1.131 271 R CA 1.518 57.112 56.100 -0.843 0.000 0.960 271 R CB -1.477 28.521 30.300 -0.504 0.000 0.856 271 R HN 0.424 nan 8.270 nan 0.000 0.436 272 L N 1.193 122.259 121.223 -0.262 0.000 2.046 272 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 272 L C 2.180 178.943 176.870 -0.178 0.000 1.077 272 L CA 1.432 56.167 54.840 -0.175 0.000 0.747 272 L CB -0.544 41.367 42.059 -0.246 0.000 0.896 272 L HN 0.065 nan 8.230 nan 0.000 0.432 273 L N -0.264 120.858 121.223 -0.170 0.000 2.089 273 L HA -0.304 4.036 4.340 -0.000 0.000 0.213 273 L C 2.741 179.373 176.870 -0.396 0.000 1.079 273 L CA 1.665 56.439 54.840 -0.110 0.000 0.758 273 L CB -0.800 41.397 42.059 0.231 0.000 0.891 273 L HN 0.589 nan 8.230 nan 0.000 0.433 274 S N 0.023 115.367 115.700 -0.594 0.000 2.380 274 S HA -0.278 4.191 4.470 -0.000 0.000 0.229 274 S C 1.900 176.206 174.600 -0.490 0.000 1.043 274 S CA 1.547 59.331 58.200 -0.694 0.000 1.038 274 S CB -0.995 61.842 63.200 -0.605 0.000 0.872 274 S HN 0.429 nan 8.310 nan 0.000 0.456 275 L N 0.995 122.048 121.223 -0.283 0.000 2.081 275 L HA -0.117 4.222 4.340 -0.000 0.000 0.212 275 L C 2.697 179.403 176.870 -0.275 0.000 1.080 275 L CA 1.313 56.024 54.840 -0.215 0.000 0.754 275 L CB -0.923 41.070 42.059 -0.109 0.000 0.893 275 L HN 0.284 nan 8.230 nan 0.000 0.433 276 V N -0.483 119.259 119.914 -0.287 0.000 2.343 276 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 276 V C 1.891 177.750 176.094 -0.392 0.000 1.051 276 V CA 1.218 63.311 62.300 -0.345 0.000 1.036 276 V CB -0.634 31.079 31.823 -0.182 0.000 0.654 276 V HN 0.613 nan 8.190 nan 0.000 0.451 285 P HA -0.116 nan 4.420 nan 0.000 0.214 285 P C 0.021 177.185 177.300 -0.227 0.000 1.163 285 P CA 1.305 64.314 63.100 -0.152 0.000 0.889 285 P CB 0.188 31.804 31.700 -0.140 0.000 0.790 286 N N 0.862 119.427 118.700 -0.226 0.000 2.430 286 N HA 0.104 4.843 4.740 -0.000 0.000 0.265 286 N C 0.174 175.340 175.510 -0.572 0.000 1.100 286 N CA 0.092 52.945 53.050 -0.327 0.000 0.961 286 N CB 0.339 38.732 38.487 -0.157 0.000 1.075 286 N HN -0.045 nan 8.380 nan 0.000 0.478 287 K N 0.590 120.548 120.400 -0.737 0.000 2.180 287 K HA 0.437 4.757 4.320 -0.000 0.000 0.251 287 K C 0.063 176.125 176.600 -0.895 0.000 1.014 287 K CA -0.325 55.431 56.287 -0.885 0.000 0.913 287 K CB 0.699 32.312 32.500 -1.477 0.000 1.008 287 K HN 0.187 nan 8.250 nan 0.000 0.490 291 W N 3.893 125.345 121.300 0.253 0.000 2.290 291 W HA -0.273 4.387 4.660 -0.000 0.000 0.311 291 W C 1.721 178.389 176.519 0.248 0.000 1.238 291 W CA 2.492 59.965 57.345 0.214 0.000 1.255 291 W CB -0.859 28.699 29.460 0.163 0.000 1.145 291 W HN 0.869 nan 8.180 nan 0.000 0.506 292 S N 0.679 116.479 115.700 0.166 0.000 2.359 292 S HA -0.287 4.183 4.470 -0.000 0.000 0.223 292 S C 1.663 176.218 174.600 -0.076 0.000 1.039 292 S CA 2.176 60.364 58.200 -0.019 0.000 1.042 292 S CB -0.538 62.648 63.200 -0.022 0.000 0.915 292 S HN 0.474 nan 8.310 nan 0.000 0.439 293 E N 0.581 120.741 120.200 -0.067 0.000 2.058 293 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 293 E C 2.357 178.959 176.600 0.003 0.000 0.997 293 E CA 1.267 57.650 56.400 -0.028 0.000 0.801 293 E CB -0.364 29.331 29.700 -0.008 0.000 0.746 293 E HN 0.645 nan 8.360 nan 0.000 0.450 294 A N 0.862 123.680 122.820 -0.003 0.000 1.969 294 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 294 A C 1.862 179.464 177.584 0.030 0.000 1.169 294 A CA 0.891 52.977 52.037 0.081 0.000 0.635 294 A CB -0.751 18.268 19.000 0.033 0.000 0.810 294 A HN 0.564 nan 8.150 nan 0.000 0.445 295 W N 0.536 121.570 121.300 -0.443 0.000 2.441 295 W HA -0.072 4.588 4.660 -0.000 0.000 0.302 295 W C 1.824 178.313 176.519 -0.049 0.000 1.191 295 W CA 1.512 58.646 57.345 -0.352 0.000 1.327 295 W CB -0.236 28.884 29.460 -0.565 0.000 1.128 295 W HN 0.537 nan 8.180 nan 0.000 0.522 296 E N 0.205 120.474 120.200 0.115 0.000 2.058 296 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 296 E C 2.034 178.587 176.600 -0.079 0.000 0.997 296 E CA 2.119 58.550 56.400 0.050 0.000 0.801 296 E CB -0.256 29.475 29.700 0.052 0.000 0.746 296 E HN 0.023 nan 8.360 nan 0.000 0.450 297 V N 0.176 120.023 119.914 -0.113 0.000 2.232 297 V HA -0.283 3.837 4.120 -0.000 0.000 0.237 297 V C 1.946 177.861 176.094 -0.299 0.000 1.035 297 V CA 2.098 64.243 62.300 -0.259 0.000 0.988 297 V CB -0.992 30.586 31.823 -0.407 0.000 0.636 297 V HN 0.362 nan 8.190 nan 0.000 0.456 298 Y N -1.279 118.953 120.300 -0.113 0.000 2.173 298 Y HA -0.338 4.212 4.550 -0.000 0.000 0.282 298 Y C 2.256 178.053 175.900 -0.171 0.000 1.192 298 Y CA 2.783 60.815 58.100 -0.114 0.000 1.176 298 Y CB -0.377 38.038 38.460 -0.075 0.000 0.969 298 Y HN 0.413 nan 8.280 nan 0.000 0.519 299 Y N -0.172 119.921 120.300 -0.345 0.000 2.347 299 Y HA -0.003 4.547 4.550 -0.000 0.000 0.274 299 Y C 2.239 177.939 175.900 -0.334 0.000 1.124 299 Y CA 0.697 58.484 58.100 -0.521 0.000 1.208 299 Y CB -0.415 37.203 38.460 -1.402 0.000 1.142 299 Y HN -0.112 nan 8.280 nan 0.000 0.506 300 E N 0.310 120.198 120.200 -0.519 0.000 2.147 300 E HA -0.313 4.037 4.350 -0.000 0.000 0.199 300 E C 1.794 178.197 176.600 -0.329 0.000 1.005 300 E CA 2.053 58.244 56.400 -0.349 0.000 0.810 300 E CB -0.077 29.609 29.700 -0.022 0.000 0.736 300 E HN 0.654 nan 8.360 nan 0.000 0.460 301 Q N -0.178 119.462 119.800 -0.266 0.000 2.377 301 Q HA -0.017 4.323 4.340 -0.000 0.000 0.193 301 Q C 1.908 177.798 176.000 -0.183 0.000 0.986 301 Q CA 0.591 56.282 55.803 -0.186 0.000 0.851 301 Q CB -0.162 28.488 28.738 -0.148 0.000 0.986 301 Q HN 0.063 nan 8.270 nan 0.000 0.559 302 N N 0.353 118.945 118.700 -0.180 0.000 2.503 302 N HA -0.146 4.594 4.740 -0.000 0.000 0.189 302 N C 1.106 176.564 175.510 -0.087 0.000 1.048 302 N CA 1.570 54.553 53.050 -0.111 0.000 0.905 302 N CB -0.146 38.283 38.487 -0.097 0.000 0.951 302 N HN 0.303 nan 8.380 nan 0.000 0.446 303 G N -1.020 107.651 108.800 -0.214 0.000 2.765 303 G HA2 0.097 4.057 3.960 -0.000 0.000 0.218 303 G HA3 0.097 4.057 3.960 -0.000 0.000 0.218 303 G C 1.404 176.213 174.900 -0.152 0.000 1.271 303 G CA 0.185 45.139 45.100 -0.244 0.000 0.865 303 G HN 0.310 nan 8.290 nan 0.000 0.604 304 G N 1.297 109.936 108.800 -0.268 0.000 2.657 304 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.224 304 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.224 304 G C 1.788 176.680 174.900 -0.014 0.000 1.086 304 G CA 1.928 46.972 45.100 -0.094 0.000 0.730 304 G HN 0.735 nan 8.290 nan 0.000 0.602 305 A N 1.033 123.818 122.820 -0.057 0.000 1.821 305 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 305 A C 2.392 179.959 177.584 -0.028 0.000 1.214 305 A CA 1.520 53.535 52.037 -0.037 0.000 0.608 305 A CB -0.775 18.195 19.000 -0.049 0.000 0.862 305 A HN 0.861 nan 8.150 nan 0.000 0.448 306 L N -1.795 119.381 121.223 -0.078 0.000 2.197 306 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 306 L C 1.875 178.622 176.870 -0.205 0.000 1.095 306 L CA 1.874 56.617 54.840 -0.161 0.000 0.764 306 L CB -0.453 41.434 42.059 -0.288 0.000 0.897 306 L HN 0.303 nan 8.230 nan 0.000 0.436 307 F N 0.066 120.009 119.950 -0.012 0.000 2.771 307 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 307 F C 2.319 178.127 175.800 0.013 0.000 1.177 307 F CA 0.772 58.784 58.000 0.020 0.000 1.450 307 F CB -0.188 38.815 39.000 0.006 0.000 1.114 307 F HN 0.127 nan 8.300 nan 0.000 0.587 308 K N 0.628 121.097 120.400 0.114 0.000 2.056 308 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 308 K C 1.437 178.072 176.600 0.058 0.000 1.035 308 K CA 0.975 57.303 56.287 0.068 0.000 0.955 308 K CB -0.236 32.283 32.500 0.031 0.000 0.769 308 K HN -0.008 nan 8.250 nan 0.000 0.447 309 D N 0.253 120.678 120.400 0.041 0.000 2.417 309 D HA -0.127 4.513 4.640 -0.000 0.000 0.225 309 D C 0.957 177.339 176.300 0.136 0.000 0.983 309 D CA 0.683 54.719 54.000 0.059 0.000 0.949 309 D CB 0.150 40.977 40.800 0.044 0.000 0.879 309 D HN 0.194 nan 8.370 nan 0.000 0.520 310 L N -0.859 120.449 121.223 0.143 0.000 2.817 310 L HA 0.211 4.550 4.340 -0.000 0.000 0.248 310 L C 1.471 178.471 176.870 0.216 0.000 1.133 310 L CA 0.027 55.008 54.840 0.234 0.000 0.935 310 L CB 0.270 42.417 42.059 0.148 0.000 1.266 310 L HN -0.040 nan 8.230 nan 0.000 0.535 311 E N 0.418 120.690 120.200 0.120 0.000 2.158 311 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 311 E C 1.850 178.461 176.600 0.018 0.000 0.982 311 E CA 0.380 56.822 56.400 0.071 0.000 0.823 311 E CB 0.113 29.836 29.700 0.039 0.000 0.766 311 E HN 0.295 nan 8.360 nan 0.000 0.468 312 R N 0.190 120.672 120.500 -0.029 0.000 2.174 312 R HA -0.210 4.130 4.340 -0.000 0.000 0.253 312 R C 1.150 177.293 176.300 -0.262 0.000 1.165 312 R CA 1.526 57.519 56.100 -0.179 0.000 0.984 312 R CB -0.462 29.672 30.300 -0.277 0.000 0.873 312 R HN 0.338 nan 8.270 nan 0.000 0.456 313 Y N -0.756 119.523 120.300 -0.034 0.000 2.466 313 Y HA 0.255 4.804 4.550 -0.000 0.000 0.272 313 Y C 1.446 177.315 175.900 -0.051 0.000 1.169 313 Y CA 0.327 58.397 58.100 -0.050 0.000 1.285 313 Y CB 0.642 39.067 38.460 -0.059 0.000 1.078 313 Y HN 0.264 nan 8.280 nan 0.000 0.523 314 G N 0.788 109.634 108.800 0.077 0.000 2.142 314 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.225 314 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.225 314 G C -0.424 174.499 174.900 0.039 0.000 1.015 314 G CA -0.305 44.814 45.100 0.032 0.000 0.716 314 G HN 0.223 nan 8.290 nan 0.000 0.508 315 I N 0.851 121.467 120.570 0.075 0.000 2.404 315 I HA 0.598 4.768 4.170 -0.000 0.000 0.293 315 I C 0.833 176.994 176.117 0.074 0.000 0.992 315 I CA -1.132 60.213 61.300 0.074 0.000 1.149 315 I CB 1.167 39.235 38.000 0.113 0.000 1.315 315 I HN 0.352 nan 8.210 nan 0.000 0.446 316 R N 6.262 126.772 120.500 0.016 0.000 2.543 316 R HA 0.613 4.952 4.340 -0.000 0.000 0.268 316 R C -2.521 173.713 176.300 -0.109 0.000 1.067 316 R CA -1.626 54.456 56.100 -0.030 0.000 1.142 316 R CB -0.670 29.589 30.300 -0.068 0.000 1.110 316 R HN 0.238 nan 8.270 nan 0.000 0.549 317 P HA 0.037 nan 4.420 nan 0.000 0.270 317 P C -2.386 174.625 177.300 -0.482 0.000 1.221 317 P CA -0.904 61.857 63.100 -0.565 0.000 0.788 317 P CB -0.188 31.279 31.700 -0.387 0.000 0.904 318 P HA 0.071 nan 4.420 nan 0.000 0.268 318 P C -0.256 176.873 177.300 -0.284 0.000 1.205 318 P CA 0.089 62.964 63.100 -0.376 0.000 0.771 318 P CB 0.321 31.663 31.700 -0.596 0.000 0.858 319 K N 2.522 122.823 120.400 -0.166 0.000 2.355 319 K HA -0.003 4.317 4.320 -0.000 0.000 0.270 319 K C -0.049 176.465 176.600 -0.144 0.000 1.003 319 K CA 0.217 56.322 56.287 -0.304 0.000 0.957 319 K CB -0.311 31.946 32.500 -0.405 0.000 0.939 319 K HN 0.519 nan 8.250 nan 0.000 0.482 320 Y N -0.748 119.559 120.300 0.011 0.000 4.929 320 Y HA -0.434 4.116 4.550 -0.000 0.000 0.253 320 Y C 1.620 177.652 175.900 0.220 0.000 0.946 320 Y CA 1.223 59.355 58.100 0.053 0.000 1.905 320 Y CB -1.906 36.468 38.460 -0.142 0.000 1.400 320 Y HN 0.838 nan 8.280 nan 0.000 0.531 321 Q N 2.051 121.986 119.800 0.225 0.000 2.217 321 Q HA -0.274 4.066 4.340 -0.000 0.000 0.209 321 Q C 1.613 177.750 176.000 0.227 0.000 0.988 321 Q CA 2.248 58.147 55.803 0.161 0.000 0.878 321 Q CB -0.381 28.261 28.738 -0.161 0.000 0.909 321 Q HN 0.728 nan 8.270 nan 0.000 0.424 322 D N 0.738 121.241 120.400 0.172 0.000 2.123 322 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 322 D C 2.000 178.419 176.300 0.198 0.000 0.992 322 D CA 1.573 55.678 54.000 0.176 0.000 0.833 322 D CB -0.547 40.331 40.800 0.130 0.000 0.954 322 D HN 0.308 nan 8.370 nan 0.000 0.455 323 V N 1.794 121.848 119.914 0.233 0.000 2.324 323 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 323 V C 2.787 178.964 176.094 0.137 0.000 1.060 323 V CA 2.205 64.641 62.300 0.227 0.000 1.042 323 V CB -0.872 31.119 31.823 0.280 0.000 0.650 323 V HN 0.424 nan 8.190 nan 0.000 0.450 324 A N -0.783 122.042 122.820 0.009 0.000 2.178 324 A HA 0.004 4.323 4.320 -0.000 0.000 0.211 324 A C 1.933 179.350 177.584 -0.279 0.000 1.157 324 A CA 0.787 52.497 52.037 -0.546 0.000 0.780 324 A CB -0.376 17.821 19.000 -1.338 0.000 0.828 324 A HN 0.548 nan 8.150 nan 0.000 0.476 325 N N 0.231 118.987 118.700 0.094 0.000 2.305 325 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 325 N C 1.284 176.847 175.510 0.090 0.000 1.019 325 N CA 1.363 54.540 53.050 0.213 0.000 0.869 325 N CB -0.275 38.405 38.487 0.322 0.000 1.000 325 N HN 0.512 nan 8.380 nan 0.000 0.431 326 D N 0.457 120.943 120.400 0.143 0.000 2.219 326 D HA 0.032 4.672 4.640 -0.000 0.000 0.205 326 D C 1.653 178.076 176.300 0.205 0.000 0.970 326 D CA 0.892 55.021 54.000 0.215 0.000 0.851 326 D CB 0.052 41.012 40.800 0.266 0.000 0.943 326 D HN 0.224 nan 8.370 nan 0.000 0.488 327 A N 1.196 124.097 122.820 0.135 0.000 1.930 327 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 327 A C 2.030 179.727 177.584 0.189 0.000 1.175 327 A CA 1.838 54.003 52.037 0.214 0.000 0.627 327 A CB -0.751 18.364 19.000 0.192 0.000 0.815 327 A HN 0.423 nan 8.150 nan 0.000 0.443 328 K N -0.563 119.848 120.400 0.018 0.000 2.259 328 K HA -0.289 4.030 4.320 -0.000 0.000 0.206 328 K C 1.325 178.064 176.600 0.232 0.000 1.044 328 K CA 1.998 58.361 56.287 0.128 0.000 0.931 328 K CB -0.728 31.700 32.500 -0.119 0.000 0.726 328 K HN 0.645 nan 8.250 nan 0.000 0.467 329 H N -0.659 118.615 119.070 0.340 0.000 2.547 329 H HA 0.006 4.562 4.556 -0.000 0.000 0.272 329 H C 0.909 176.219 175.328 -0.029 0.000 0.989 329 H CA 1.325 57.531 56.048 0.263 0.000 1.214 329 H CB 0.002 29.791 29.762 0.044 0.000 1.389 329 H HN 0.618 nan 8.280 nan 0.000 0.577 330 H N -1.345 117.937 119.070 0.353 0.000 2.521 330 H HA 0.046 4.602 4.556 -0.000 0.000 0.267 330 H C 1.815 177.114 175.328 -0.049 0.000 0.963 330 H CA -0.344 55.864 56.048 0.267 0.000 1.175 330 H CB 0.311 30.255 29.762 0.302 0.000 1.450 330 H HN -0.077 nan 8.280 nan 0.000 0.472 331 L N 1.313 122.555 121.223 0.031 0.000 2.021 331 L HA -0.350 3.990 4.340 -0.000 0.000 0.241 331 L C 2.591 179.283 176.870 -0.295 0.000 1.101 331 L CA 2.486 57.221 54.840 -0.174 0.000 0.830 331 L CB -1.523 40.271 42.059 -0.442 0.000 0.924 331 L HN 0.469 nan 8.230 nan 0.000 0.444 332 S N -1.276 114.141 115.700 -0.472 0.000 2.389 332 S HA -0.301 4.168 4.470 -0.000 0.000 0.231 332 S C 1.851 176.276 174.600 -0.291 0.000 1.052 332 S CA 1.794 59.763 58.200 -0.384 0.000 1.053 332 S CB -1.018 61.999 63.200 -0.304 0.000 0.886 332 S HN 0.592 nan 8.310 nan 0.000 0.456 333 H N 1.672 120.675 119.070 -0.112 0.000 2.357 333 H HA 0.045 4.601 4.556 -0.000 0.000 0.301 333 H C 2.474 177.651 175.328 -0.252 0.000 1.082 333 H CA 1.732 57.623 56.048 -0.262 0.000 1.342 333 H CB -0.758 28.317 29.762 -1.146 0.000 1.389 333 H HN 0.618 nan 8.280 nan 0.000 0.511 334 Q N 0.396 120.099 119.800 -0.162 0.000 1.990 334 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 334 Q C 2.692 178.704 176.000 0.019 0.000 0.980 334 Q CA 1.038 56.833 55.803 -0.014 0.000 0.832 334 Q CB -0.135 28.651 28.738 0.081 0.000 0.897 334 Q HN 0.269 nan 8.270 nan 0.000 0.427 335 L N -0.137 121.106 121.223 0.033 0.000 2.079 335 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 335 L C 2.291 179.290 176.870 0.214 0.000 1.081 335 L CA 1.196 56.113 54.840 0.128 0.000 0.752 335 L CB -0.494 41.628 42.059 0.106 0.000 0.896 335 L HN 0.502 nan 8.230 nan 0.000 0.433 336 W N 0.979 122.195 121.300 -0.140 0.000 2.407 336 W HA -0.221 4.439 4.660 -0.000 0.000 0.305 336 W C 2.600 179.083 176.519 -0.061 0.000 1.196 336 W CA 2.020 59.209 57.345 -0.260 0.000 1.311 336 W CB -0.286 28.606 29.460 -0.947 0.000 1.135 336 W HN 0.362 nan 8.180 nan 0.000 0.514 337 T N -1.479 113.097 114.554 0.036 0.000 2.849 337 T HA -0.196 4.154 4.350 -0.000 0.000 0.270 337 T C 1.581 176.252 174.700 -0.047 0.000 1.066 337 T CA 2.071 64.158 62.100 -0.022 0.000 1.130 337 T CB -0.879 67.984 68.868 -0.008 0.000 0.864 337 T HN -0.003 nan 8.240 nan 0.000 0.481 338 T N 1.383 115.913 114.554 -0.039 0.000 2.643 338 T HA 0.050 4.400 4.350 -0.000 0.000 0.264 338 T C 1.411 176.010 174.700 -0.167 0.000 1.045 338 T CA 1.393 63.422 62.100 -0.118 0.000 1.155 338 T CB -0.633 68.164 68.868 -0.117 0.000 0.863 338 T HN 0.421 nan 8.240 nan 0.000 0.420 339 F N 0.173 120.062 119.950 -0.103 0.000 2.216 339 F HA 0.007 4.534 4.527 -0.000 0.000 0.300 339 F C 2.200 177.839 175.800 -0.269 0.000 1.085 339 F CA 0.620 58.538 58.000 -0.135 0.000 1.326 339 F CB -0.691 38.191 39.000 -0.198 0.000 1.027 339 F HN 0.145 nan 8.300 nan 0.000 0.497 340 Y N 1.758 121.814 120.300 -0.407 0.000 2.069 340 Y HA -0.380 4.170 4.550 -0.000 0.000 0.278 340 Y C 2.622 178.348 175.900 -0.289 0.000 1.175 340 Y CA 2.394 60.237 58.100 -0.428 0.000 1.134 340 Y CB -0.703 37.512 38.460 -0.409 0.000 0.965 340 Y HN 0.275 nan 8.280 nan 0.000 0.498 341 Q N -2.138 117.568 119.800 -0.157 0.000 2.444 341 Q HA -0.091 4.249 4.340 -0.000 0.000 0.206 341 Q C 0.460 176.182 176.000 -0.463 0.000 0.948 341 Q CA 1.034 56.571 55.803 -0.444 0.000 0.946 341 Q CB -0.353 28.120 28.738 -0.442 0.000 1.027 341 Q HN 0.775 nan 8.270 nan 0.000 0.513 342 Y N -0.337 119.885 120.300 -0.131 0.000 2.563 342 Y HA 0.131 4.681 4.550 -0.000 0.000 0.250 342 Y C 1.708 177.638 175.900 0.051 0.000 1.126 342 Y CA -0.710 57.346 58.100 -0.074 0.000 1.231 342 Y CB 0.966 39.340 38.460 -0.143 0.000 1.288 342 Y HN 0.470 nan 8.280 nan 0.000 0.537 343 C N 0.427 119.829 119.300 0.170 0.000 2.546 343 C HA -0.044 4.416 4.460 -0.000 0.000 0.275 343 C C 2.276 177.322 174.990 0.093 0.000 1.393 343 C CA 0.093 59.142 59.018 0.052 0.000 1.703 343 C CB -1.214 26.493 27.740 -0.055 0.000 1.710 343 C HN 0.551 nan 8.230 nan 0.000 0.581 344 Q N 1.634 121.533 119.800 0.165 0.000 2.369 344 Q HA 0.077 4.417 4.340 -0.000 0.000 0.206 344 Q C 1.339 177.328 176.000 -0.018 0.000 0.963 344 Q CA 1.751 57.549 55.803 -0.009 0.000 0.894 344 Q CB -0.345 28.410 28.738 0.027 0.000 0.965 344 Q HN 0.734 nan 8.270 nan 0.000 0.475 345 A N 1.264 124.166 122.820 0.137 0.000 2.855 345 A HA 0.400 4.720 4.320 -0.000 0.000 0.301 345 A C -0.138 177.700 177.584 0.422 0.000 1.076 345 A CA -0.077 52.138 52.037 0.297 0.000 1.004 345 A CB -0.001 19.183 19.000 0.307 0.000 1.152 345 A HN 0.348 nan 8.150 nan 0.000 0.531 346 T N -2.325 112.281 114.554 0.087 0.000 2.909 346 T HA 0.360 4.710 4.350 -0.000 0.000 0.299 346 T C 0.132 174.723 174.700 -0.181 0.000 1.073 346 T CA -0.648 61.367 62.100 -0.140 0.000 0.999 346 T CB 1.267 69.683 68.868 -0.753 0.000 1.098 346 T HN 0.205 nan 8.240 nan 0.000 0.477 347 N N 1.157 119.809 118.700 -0.080 0.000 2.471 347 N HA 0.156 4.896 4.740 -0.000 0.000 0.205 347 N C -0.177 175.321 175.510 -0.020 0.000 1.251 347 N CA -0.368 52.661 53.050 -0.035 0.000 0.843 347 N CB -0.891 37.603 38.487 0.013 0.000 1.044 347 N HN 0.744 nan 8.380 nan 0.000 0.461 348 F N -2.078 117.791 119.950 -0.135 0.000 2.686 348 F HA 0.504 5.031 4.527 -0.000 0.000 0.311 348 F C -0.810 174.902 175.800 -0.147 0.000 1.128 348 F CA -1.573 56.310 58.000 -0.193 0.000 0.946 348 F CB 0.679 39.609 39.000 -0.116 0.000 1.336 348 F HN -0.185 nan 8.300 nan 0.000 0.457 349 H N 0.550 119.964 119.070 0.573 0.000 2.488 349 H HA 0.669 5.225 4.556 -0.000 0.000 0.347 349 H C -0.175 175.519 175.328 0.611 0.000 1.174 349 H CA 0.170 56.537 56.048 0.533 0.000 1.307 349 H CB 1.886 32.025 29.762 0.628 0.000 1.517 349 H HN 0.885 nan 8.280 nan 0.000 0.554 350 T N -1.528 113.353 114.554 0.544 0.000 2.864 350 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 350 T C -1.030 174.036 174.700 0.610 0.000 1.082 350 T CA -0.944 61.229 62.100 0.122 0.000 1.009 350 T CB 2.081 70.631 68.868 -0.530 0.000 1.234 350 T HN 0.820 nan 8.240 nan 0.000 0.526 351 W N -1.185 120.512 121.300 0.661 0.000 2.926 351 W HA 0.711 5.371 4.660 -0.000 0.000 0.361 351 W C -2.100 174.894 176.519 0.792 0.000 1.195 351 W CA -1.540 56.194 57.345 0.648 0.000 1.177 351 W CB 0.328 30.117 29.460 0.548 0.000 1.453 351 W HN 0.699 nan 8.180 nan 0.000 0.571 352 I N 3.278 124.334 120.570 0.810 0.000 2.416 352 I HA 0.218 4.387 4.170 -0.000 0.000 0.288 352 I C -1.616 174.812 176.117 0.518 0.000 1.051 352 I CA -1.546 60.069 61.300 0.526 0.000 1.375 352 I CB 0.462 38.714 38.000 0.419 0.000 1.407 352 I HN 0.005 nan 8.210 nan 0.000 0.516 353 P HA -0.049 nan 4.420 nan 0.000 0.271 353 P C -0.356 177.065 177.300 0.201 0.000 1.228 353 P CA -0.017 63.217 63.100 0.223 0.000 0.797 353 P CB 0.439 32.102 31.700 -0.063 0.000 0.914 354 E N 0.715 121.002 120.200 0.144 0.000 2.349 354 E HA 0.033 4.383 4.350 -0.000 0.000 0.262 354 E C 1.263 177.920 176.600 0.095 0.000 1.088 354 E CA -0.290 56.177 56.400 0.112 0.000 0.899 354 E CB 0.608 30.353 29.700 0.074 0.000 1.044 354 E HN 0.296 nan 8.360 nan 0.000 0.420 355 K N 1.584 122.045 120.400 0.102 0.000 2.127 355 K HA -0.273 4.046 4.320 -0.000 0.000 0.212 355 K C 1.354 178.006 176.600 0.087 0.000 1.050 355 K CA 2.015 58.363 56.287 0.102 0.000 0.929 355 K CB -0.154 32.402 32.500 0.093 0.000 0.715 355 K HN 0.395 nan 8.250 nan 0.000 0.457 356 E N 1.902 122.140 120.200 0.063 0.000 2.208 356 E HA -0.071 4.278 4.350 -0.000 0.000 0.193 356 E C 0.402 177.032 176.600 0.051 0.000 0.988 356 E CA 0.846 57.278 56.400 0.054 0.000 0.828 356 E CB -0.368 29.351 29.700 0.032 0.000 0.763 356 E HN 0.542 nan 8.360 nan 0.000 0.478 363 E N 2.092 122.212 120.200 -0.133 0.000 2.022 363 E HA 0.004 4.354 4.350 -0.000 0.000 0.190 363 E C 1.060 177.489 176.600 -0.286 0.000 0.973 363 E CA 0.705 57.003 56.400 -0.171 0.000 0.816 363 E CB -0.025 29.574 29.700 -0.168 0.000 0.781 363 E HN 0.053 nan 8.360 nan 0.000 0.456 364 K N -0.087 119.980 120.400 -0.555 0.000 2.362 364 K HA -0.166 4.154 4.320 -0.000 0.000 0.202 364 K C 0.162 176.335 176.600 -0.711 0.000 1.045 364 K CA 1.063 56.918 56.287 -0.720 0.000 0.936 364 K CB -0.248 31.528 32.500 -1.206 0.000 0.747 364 K HN 0.344 nan 8.250 nan 0.000 0.467 365 Y N -0.098 120.121 120.300 -0.135 0.000 2.490 365 Y HA 0.163 4.712 4.550 -0.000 0.000 0.346 365 Y C -1.758 174.184 175.900 0.070 0.000 1.023 365 Y CA -1.728 56.400 58.100 0.047 0.000 1.142 365 Y CB 1.374 39.951 38.460 0.196 0.000 1.126 365 Y HN -0.049 nan 8.280 nan 0.000 0.647 366 P HA -0.067 nan 4.420 nan 0.000 0.225 366 P C 0.466 177.807 177.300 0.069 0.000 1.156 366 P CA 1.367 64.500 63.100 0.055 0.000 0.787 366 P CB 0.742 32.437 31.700 -0.009 0.000 0.802 367 D N -1.046 119.397 120.400 0.071 0.000 2.355 367 D HA -0.009 4.631 4.640 -0.000 0.000 0.206 367 D C 1.875 178.247 176.300 0.121 0.000 1.010 367 D CA 1.339 55.370 54.000 0.051 0.000 0.875 367 D CB 0.216 41.000 40.800 -0.026 0.000 0.966 367 D HN 0.286 nan 8.370 nan 0.000 0.512 368 T N -2.435 112.252 114.554 0.221 0.000 3.056 368 T HA 0.032 4.382 4.350 -0.000 0.000 0.243 368 T C 1.857 176.718 174.700 0.268 0.000 0.995 368 T CA -0.217 62.081 62.100 0.331 0.000 1.091 368 T CB -0.520 68.528 68.868 0.302 0.000 0.990 368 T HN -0.081 nan 8.240 nan 0.000 0.464 369 F N 3.090 123.138 119.950 0.163 0.000 2.031 369 F HA -0.016 4.511 4.527 -0.000 0.000 0.295 369 F C 1.842 177.670 175.800 0.046 0.000 1.133 369 F CA 1.975 60.040 58.000 0.109 0.000 1.188 369 F CB -0.495 38.561 39.000 0.092 0.000 0.974 369 F HN 0.044 nan 8.300 nan 0.000 0.473 370 D N 0.102 120.539 120.400 0.062 0.000 2.144 370 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 370 D C 2.238 178.411 176.300 -0.211 0.000 0.984 370 D CA 1.081 55.048 54.000 -0.056 0.000 0.834 370 D CB -0.355 40.473 40.800 0.047 0.000 0.955 370 D HN 0.294 nan 8.370 nan 0.000 0.465 371 K N -0.613 119.617 120.400 -0.283 0.000 1.985 371 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 371 K C 1.707 177.939 176.600 -0.613 0.000 1.047 371 K CA 1.266 57.237 56.287 -0.526 0.000 0.932 371 K CB -0.029 31.946 32.500 -0.875 0.000 0.716 371 K HN 0.263 nan 8.250 nan 0.000 0.439 372 Y N -2.565 117.456 120.300 -0.466 0.000 2.535 372 Y HA 0.052 4.602 4.550 -0.000 0.000 0.266 372 Y C 1.128 176.528 175.900 -0.833 0.000 1.088 372 Y CA 0.051 57.705 58.100 -0.744 0.000 1.285 372 Y CB 0.559 38.321 38.460 -1.163 0.000 1.166 372 Y HN 0.091 nan 8.280 nan 0.000 0.525 373 Y N -2.002 118.105 120.300 -0.321 0.000 2.512 373 Y HA 0.217 4.767 4.550 -0.000 0.000 0.268 373 Y C 2.206 177.666 175.900 -0.734 0.000 1.102 373 Y CA -0.471 57.313 58.100 -0.526 0.000 1.261 373 Y CB 0.035 38.239 38.460 -0.428 0.000 1.250 373 Y HN -0.235 nan 8.280 nan 0.000 0.506 374 R N 1.494 121.522 120.500 -0.787 0.000 2.081 374 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 374 R C -1.111 175.130 176.300 -0.100 0.000 1.131 374 R CA 1.675 57.591 56.100 -0.306 0.000 0.960 374 R CB -1.110 29.107 30.300 -0.139 0.000 0.856 374 R HN 0.182 nan 8.270 nan 0.000 0.436 375 P HA -0.063 nan 4.420 nan 0.000 0.230 375 P C 0.424 177.671 177.300 -0.089 0.000 1.158 375 P CA 1.083 64.130 63.100 -0.088 0.000 0.769 375 P CB -0.048 31.579 31.700 -0.122 0.000 0.807 376 R N -1.318 119.057 120.500 -0.207 0.000 2.055 376 R HA -0.071 4.269 4.340 -0.000 0.000 0.226 376 R C 2.138 178.300 176.300 -0.230 0.000 1.135 376 R CA 1.313 57.254 56.100 -0.265 0.000 0.959 376 R CB -0.841 29.192 30.300 -0.445 0.000 0.854 376 R HN 0.215 nan 8.270 nan 0.000 0.431 377 Y N 1.210 121.555 120.300 0.075 0.000 2.333 377 Y HA -0.143 4.407 4.550 -0.000 0.000 0.290 377 Y C 2.042 177.995 175.900 0.089 0.000 1.144 377 Y CA 0.910 59.068 58.100 0.095 0.000 1.228 377 Y CB -0.340 38.233 38.460 0.188 0.000 0.985 377 Y HN 0.152 nan 8.280 nan 0.000 0.542 378 E N -1.032 119.275 120.200 0.179 0.000 2.028 378 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 378 E C 1.886 178.549 176.600 0.106 0.000 0.988 378 E CA 1.351 57.834 56.400 0.140 0.000 0.799 378 E CB -0.448 29.317 29.700 0.109 0.000 0.755 378 E HN 0.531 nan 8.360 nan 0.000 0.447 379 Y N 1.409 121.702 120.300 -0.011 0.000 2.097 379 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 379 Y C 1.892 177.780 175.900 -0.021 0.000 1.152 379 Y CA 1.556 59.634 58.100 -0.037 0.000 1.136 379 Y CB -0.317 38.089 38.460 -0.089 0.000 0.975 379 Y HN -0.039 nan 8.280 nan 0.000 0.498 380 L N 0.033 121.200 121.223 -0.094 0.000 2.043 380 L HA -0.312 4.028 4.340 -0.000 0.000 0.212 380 L C 2.804 179.633 176.870 -0.069 0.000 1.075 380 L CA 1.363 56.125 54.840 -0.130 0.000 0.752 380 L CB -1.125 40.886 42.059 -0.080 0.000 0.891 380 L HN 0.404 nan 8.230 nan 0.000 0.432 381 A N 0.010 122.842 122.820 0.019 0.000 1.902 381 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 381 A C 2.345 179.923 177.584 -0.011 0.000 1.181 381 A CA 1.593 53.665 52.037 0.059 0.000 0.623 381 A CB -0.308 18.762 19.000 0.116 0.000 0.818 381 A HN 0.339 nan 8.150 nan 0.000 0.443 382 K N -0.388 119.964 120.400 -0.080 0.000 1.985 382 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 382 K C 1.856 178.373 176.600 -0.138 0.000 1.047 382 K CA 1.356 57.585 56.287 -0.096 0.000 0.932 382 K CB -0.364 32.067 32.500 -0.115 0.000 0.716 382 K HN 0.393 nan 8.250 nan 0.000 0.439 383 E N 0.809 120.830 120.200 -0.300 0.000 2.114 383 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 383 E C 2.026 178.588 176.600 -0.062 0.000 1.008 383 E CA 1.633 57.902 56.400 -0.219 0.000 0.810 383 E CB -0.334 29.175 29.700 -0.319 0.000 0.739 383 E HN 0.381 nan 8.360 nan 0.000 0.456 384 A N 1.228 124.036 122.820 -0.019 0.000 1.872 384 A HA 0.048 4.367 4.320 -0.000 0.000 0.214 384 A C 2.405 180.012 177.584 0.039 0.000 1.187 384 A CA 1.779 53.845 52.037 0.048 0.000 0.614 384 A CB -0.537 18.528 19.000 0.108 0.000 0.826 384 A HN 0.263 nan 8.150 nan 0.000 0.442 385 A N -0.392 122.446 122.820 0.029 0.000 2.125 385 A HA 0.223 4.543 4.320 -0.000 0.000 0.219 385 A C 2.175 179.768 177.584 0.016 0.000 1.156 385 A CA 1.728 53.781 52.037 0.027 0.000 0.671 385 A CB -0.620 18.397 19.000 0.028 0.000 0.794 385 A HN 1.012 nan 8.150 nan 0.000 0.459 386 A N -2.054 120.769 122.820 0.004 0.000 2.178 386 A HA 0.427 4.747 4.320 -0.000 0.000 0.211 386 A C 1.701 179.293 177.584 0.014 0.000 1.157 386 A CA 1.182 53.221 52.037 0.004 0.000 0.780 386 A CB -0.555 18.440 19.000 -0.008 0.000 0.828 386 A HN 1.806 nan 8.150 nan 0.000 0.476 387 G N -0.874 107.939 108.800 0.021 0.000 2.134 387 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.209 387 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.209 387 G C 0.260 175.183 174.900 0.039 0.000 0.993 387 G CA 0.100 45.217 45.100 0.028 0.000 0.669 387 G HN 0.491 nan 8.290 nan 0.000 0.519 388 R N 0.175 120.700 120.500 0.043 0.000 2.989 388 R HA 0.290 4.630 4.340 -0.000 0.000 0.340 388 R C 0.847 177.204 176.300 0.095 0.000 1.205 388 R CA -0.867 55.275 56.100 0.070 0.000 1.235 388 R CB 0.509 30.845 30.300 0.059 0.000 1.394 388 R HN 0.146 nan 8.270 nan 0.000 0.598 389 R N 1.619 122.175 120.500 0.094 0.000 2.566 389 R HA -0.086 4.254 4.340 -0.000 0.000 0.273 389 R C -0.688 175.646 176.300 0.056 0.000 0.981 389 R CA 0.474 56.618 56.100 0.073 0.000 1.091 389 R CB 0.138 30.465 30.300 0.045 0.000 0.924 389 R HN 0.136 nan 8.270 nan 0.000 0.411 390 F N 5.849 125.725 119.950 -0.123 0.000 2.411 390 F HA 0.309 4.836 4.527 -0.000 0.000 0.350 390 F C -1.370 174.220 175.800 -0.350 0.000 1.114 390 F CA -0.860 57.090 58.000 -0.083 0.000 1.135 390 F CB 0.501 39.525 39.000 0.041 0.000 1.120 390 F HN 0.375 nan 8.300 nan 0.000 0.495 391 Y N 4.395 124.360 120.300 -0.557 0.000 2.361 391 Y HA 0.255 4.805 4.550 -0.000 0.000 0.337 391 Y C -0.025 175.410 175.900 -0.773 0.000 0.965 391 Y CA -1.212 56.472 58.100 -0.694 0.000 1.091 391 Y CB 1.065 39.373 38.460 -0.253 0.000 1.182 391 Y HN 0.565 nan 8.280 nan 0.000 0.450 392 N N 2.213 120.462 118.700 -0.752 0.000 2.420 392 N HA 0.026 4.766 4.740 -0.000 0.000 0.262 392 N C -0.430 175.091 175.510 0.019 0.000 1.144 392 N CA 0.206 53.061 53.050 -0.324 0.000 0.952 392 N CB 0.354 38.599 38.487 -0.404 0.000 1.081 392 N HN 0.767 nan 8.380 nan 0.000 0.480 393 N N 1.506 120.247 118.700 0.068 0.000 2.322 393 N HA 0.116 4.856 4.740 -0.000 0.000 0.216 393 N C -1.073 174.475 175.510 0.063 0.000 1.144 393 N CA 0.140 53.231 53.050 0.069 0.000 0.830 393 N CB 0.480 39.001 38.487 0.057 0.000 1.034 393 N HN 0.397 nan 8.380 nan 0.000 0.484 394 T N 0.171 114.783 114.554 0.096 0.000 3.031 394 T HA 0.284 4.634 4.350 -0.000 0.000 0.305 394 T C -0.024 174.701 174.700 0.041 0.000 0.985 394 T CA -0.699 61.441 62.100 0.066 0.000 1.008 394 T CB 1.509 70.426 68.868 0.082 0.000 1.005 394 T HN -0.031 nan 8.240 nan 0.000 0.444 395 L N 4.414 125.564 121.223 -0.122 0.000 2.492 395 L HA 0.342 4.682 4.340 -0.000 0.000 0.280 395 L C -1.507 175.240 176.870 -0.204 0.000 1.240 395 L CA -1.210 53.412 54.840 -0.364 0.000 0.831 395 L CB 0.002 41.768 42.059 -0.487 0.000 1.100 395 L HN 0.421 nan 8.230 nan 0.000 0.505 396 P HA 0.159 nan 4.420 nan 0.000 0.287 396 P C -1.570 175.655 177.300 -0.125 0.000 1.290 396 P CA -0.954 62.073 63.100 -0.121 0.000 0.889 396 P CB 1.142 32.788 31.700 -0.090 0.000 1.190 397 Q N 0.889 120.647 119.800 -0.069 0.000 2.263 397 Q HA 0.148 4.488 4.340 -0.000 0.000 0.289 397 Q C -0.792 175.160 176.000 -0.080 0.000 1.061 397 Q CA 0.204 55.967 55.803 -0.067 0.000 0.927 397 Q CB -0.143 28.555 28.738 -0.067 0.000 1.154 397 Q HN 0.349 nan 8.270 nan 0.000 0.378 398 L N 3.446 124.607 121.223 -0.103 0.000 2.334 398 L HA 0.411 4.750 4.340 -0.000 0.000 0.275 398 L C -0.104 176.738 176.870 -0.047 0.000 1.036 398 L CA -1.185 53.604 54.840 -0.085 0.000 0.807 398 L CB 1.441 43.422 42.059 -0.131 0.000 1.231 398 L HN 0.722 nan 8.230 nan 0.000 0.438 399 C N 1.844 121.148 119.300 0.006 0.000 2.627 399 C HA 0.049 4.509 4.460 -0.000 0.000 0.404 399 C C 1.688 176.695 174.990 0.029 0.000 1.340 399 C CA -0.345 58.694 59.018 0.034 0.000 1.758 399 C CB 0.353 28.184 27.740 0.151 0.000 2.501 399 C HN 0.978 nan 8.230 nan 0.000 0.588 400 Q N 3.760 123.506 119.800 -0.089 0.000 2.234 400 Q HA -0.103 4.237 4.340 -0.000 0.000 0.206 400 Q C 1.379 177.489 176.000 0.182 0.000 0.980 400 Q CA 2.485 58.290 55.803 0.004 0.000 0.869 400 Q CB 0.147 28.774 28.738 -0.185 0.000 0.912 400 Q HN 0.829 nan 8.270 nan 0.000 0.436 401 V N -1.012 119.031 119.914 0.215 0.000 2.484 401 V HA -0.136 3.983 4.120 -0.000 0.000 0.236 401 V C 2.320 178.538 176.094 0.206 0.000 1.062 401 V CA 1.128 63.527 62.300 0.164 0.000 1.081 401 V CB -0.656 31.169 31.823 0.004 0.000 0.751 401 V HN 0.718 nan 8.190 nan 0.000 0.484 402 C N -0.205 119.227 119.300 0.220 0.000 2.456 402 C HA 0.060 4.520 4.460 -0.000 0.000 0.279 402 C C 1.718 176.821 174.990 0.189 0.000 1.427 402 C CA 0.403 59.548 59.018 0.212 0.000 1.778 402 C CB -0.929 26.930 27.740 0.197 0.000 1.842 402 C HN 0.753 nan 8.230 nan 0.000 0.531 403 Q N -0.816 119.083 119.800 0.165 0.000 2.311 403 Q HA -0.208 4.132 4.340 -0.000 0.000 0.178 403 Q C 0.054 176.126 176.000 0.119 0.000 0.596 403 Q CA 1.364 57.242 55.803 0.125 0.000 1.377 403 Q CB -1.675 27.145 28.738 0.138 0.000 1.372 403 Q HN 0.799 nan 8.270 nan 0.000 0.896 404 I N 2.698 123.353 120.570 0.142 0.000 2.813 404 I HA 0.019 4.189 4.170 -0.000 0.000 0.287 404 I C -1.740 174.403 176.117 0.044 0.000 1.196 404 I CA -1.357 60.018 61.300 0.126 0.000 1.421 404 I CB 0.190 38.294 38.000 0.174 0.000 1.365 404 I HN -0.137 nan 8.210 nan 0.000 0.591 405 P HA -0.024 nan 4.420 nan 0.000 0.270 405 P C -0.410 176.796 177.300 -0.156 0.000 1.227 405 P CA -0.094 62.971 63.100 -0.059 0.000 0.788 405 P CB 0.223 31.895 31.700 -0.046 0.000 0.926 406 T N -1.379 113.104 114.554 -0.118 0.000 4.058 406 T HA 0.269 4.619 4.350 -0.000 0.000 0.252 406 T C 1.059 175.636 174.700 -0.204 0.000 1.264 406 T CA -0.277 61.750 62.100 -0.121 0.000 1.094 406 T CB -1.356 67.520 68.868 0.012 0.000 1.316 406 T HN 0.386 nan 8.240 nan 0.000 0.872 407 I N -3.112 117.180 120.570 -0.463 0.000 3.793 407 I HA 0.416 4.586 4.170 -0.000 0.000 0.315 407 I C 0.080 175.993 176.117 -0.340 0.000 1.275 407 I CA -0.766 60.310 61.300 -0.373 0.000 1.214 407 I CB -0.278 37.500 38.000 -0.370 0.000 1.018 407 I HN 0.169 nan 8.210 nan 0.000 0.439 408 F N 2.622 122.605 119.950 0.054 0.000 2.444 408 F HA 0.301 4.828 4.527 -0.000 0.000 0.331 408 F C 1.354 177.182 175.800 0.046 0.000 1.167 408 F CA -0.504 57.532 58.000 0.059 0.000 1.262 408 F CB 0.723 39.785 39.000 0.103 0.000 1.196 408 F HN 0.046 nan 8.300 nan 0.000 0.583 409 T N -1.424 113.268 114.554 0.231 0.000 2.940 409 T HA 0.379 4.729 4.350 -0.000 0.000 0.288 409 T C -0.533 174.215 174.700 0.079 0.000 1.033 409 T CA -1.080 61.068 62.100 0.080 0.000 1.033 409 T CB 1.800 70.635 68.868 -0.055 0.000 1.079 409 T HN 0.448 nan 8.240 nan 0.000 0.496 410 E N 1.029 121.259 120.200 0.051 0.000 2.418 410 E HA 0.124 4.474 4.350 -0.000 0.000 0.261 410 E C 0.132 176.761 176.600 0.048 0.000 1.070 410 E CA -0.045 56.389 56.400 0.056 0.000 0.931 410 E CB 0.489 30.215 29.700 0.044 0.000 0.954 410 E HN 0.603 nan 8.360 nan 0.000 0.439 411 K N 2.623 123.067 120.400 0.073 0.000 2.489 411 K HA -0.090 4.230 4.320 -0.000 0.000 0.278 411 K C -0.685 175.965 176.600 0.084 0.000 1.000 411 K CA 0.490 56.835 56.287 0.096 0.000 1.012 411 K CB 0.144 32.711 32.500 0.113 0.000 0.903 411 K HN 0.610 nan 8.250 nan 0.000 0.485 412 D N 1.843 122.306 120.400 0.104 0.000 2.740 412 D HA -0.231 4.409 4.640 -0.000 0.000 0.231 412 D C -0.640 175.698 176.300 0.064 0.000 1.194 412 D CA 1.013 55.077 54.000 0.107 0.000 0.673 412 D CB -0.993 39.877 40.800 0.117 0.000 0.995 412 D HN 0.592 nan 8.370 nan 0.000 0.411 413 A N -0.414 122.412 122.820 0.011 0.000 3.189 413 A HA 0.402 4.722 4.320 -0.000 0.000 0.213 413 A C -1.883 175.648 177.584 -0.090 0.000 1.205 413 A CA -0.676 51.358 52.037 -0.005 0.000 1.238 413 A CB 0.564 19.574 19.000 0.016 0.000 1.268 413 A HN -0.006 nan 8.150 nan 0.000 0.785 414 P HA -0.137 nan 4.420 nan 0.000 0.223 414 P C 1.069 178.194 177.300 -0.293 0.000 1.140 414 P CA 2.282 65.110 63.100 -0.453 0.000 0.783 414 P CB -0.095 31.033 31.700 -0.952 0.000 0.759 418 S N -0.081 115.700 115.700 0.134 0.000 3.122 418 S HA 0.110 4.580 4.470 -0.000 0.000 0.249 418 S C 0.538 175.227 174.600 0.149 0.000 1.334 418 S CA -0.376 57.902 58.200 0.131 0.000 1.251 418 S CB -0.888 62.394 63.200 0.137 0.000 1.034 418 S HN 0.627 nan 8.310 nan 0.000 0.478 419 H N 2.409 121.533 119.070 0.089 0.000 3.016 419 H HA 0.154 4.710 4.556 -0.000 0.000 0.345 419 H C -0.044 175.356 175.328 0.121 0.000 1.066 419 H CA 0.656 56.769 56.048 0.109 0.000 1.390 419 H CB 0.401 30.218 29.762 0.092 0.000 1.344 419 H HN 0.356 nan 8.280 nan 0.000 0.605 420 R N 2.853 123.022 120.500 -0.551 0.000 2.698 420 R HA 0.227 4.567 4.340 -0.000 0.000 0.275 420 R C -0.825 175.374 176.300 -0.167 0.000 1.001 420 R CA -0.821 55.194 56.100 -0.141 0.000 0.896 420 R CB 2.211 32.508 30.300 -0.005 0.000 1.218 420 R HN 0.831 nan 8.270 nan 0.000 0.462 421 Q N 1.666 121.523 119.800 0.095 0.000 2.379 421 Q HA 0.783 5.123 4.340 -0.000 0.000 0.278 421 Q C -0.480 175.561 176.000 0.067 0.000 1.068 421 Q CA -0.979 54.844 55.803 0.034 0.000 0.816 421 Q CB 2.702 31.379 28.738 -0.102 0.000 1.387 421 Q HN 0.626 nan 8.270 nan 0.000 0.413 422 I N -2.694 117.916 120.570 0.067 0.000 3.343 422 I HA 0.672 4.842 4.170 -0.000 0.000 0.315 422 I C -1.245 174.914 176.117 0.070 0.000 1.153 422 I CA -1.260 60.094 61.300 0.090 0.000 0.952 422 I CB 2.724 40.809 38.000 0.141 0.000 1.287 422 I HN 0.657 nan 8.210 nan 0.000 0.472 423 E N 1.149 121.427 120.200 0.130 0.000 2.210 423 E HA 0.419 4.769 4.350 -0.000 0.000 0.266 423 E C -1.498 175.286 176.600 0.306 0.000 0.883 423 E CA -0.678 55.813 56.400 0.152 0.000 0.761 423 E CB 1.711 31.458 29.700 0.078 0.000 1.156 423 E HN 0.490 nan 8.360 nan 0.000 0.412 424 H N 3.788 123.022 119.070 0.274 0.000 3.018 424 H HA 0.055 4.610 4.556 -0.000 0.000 0.334 424 H C -0.810 174.682 175.328 0.274 0.000 0.983 424 H CA -0.385 55.860 56.048 0.328 0.000 1.363 424 H CB 0.835 30.915 29.762 0.531 0.000 1.668 424 H HN 0.658 nan 8.280 nan 0.000 0.513 425 E N 3.646 123.682 120.200 -0.273 0.000 2.199 425 E HA -0.238 4.112 4.350 -0.000 0.000 0.208 425 E C 0.942 177.535 176.600 -0.013 0.000 1.310 425 E CA 1.158 57.455 56.400 -0.173 0.000 0.709 425 E CB -1.788 27.800 29.700 -0.188 0.000 1.127 425 E HN 1.120 nan 8.360 nan 0.000 0.354 426 G N -0.533 108.273 108.800 0.011 0.000 2.199 426 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 426 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 426 G C -0.010 174.888 174.900 -0.004 0.000 0.982 426 G CA 0.456 45.560 45.100 0.007 0.000 0.632 426 G HN 0.267 nan 8.290 nan 0.000 0.529 427 E N 0.458 120.669 120.200 0.019 0.000 2.183 427 E HA 0.496 4.845 4.350 -0.000 0.000 0.271 427 E C 0.382 176.814 176.600 -0.280 0.000 0.919 427 E CA -0.726 55.608 56.400 -0.110 0.000 0.781 427 E CB 1.174 30.888 29.700 0.024 0.000 1.140 427 E HN 0.428 nan 8.360 nan 0.000 0.402 428 R N 2.049 122.297 120.500 -0.420 0.000 2.390 428 R HA 0.404 4.744 4.340 -0.000 0.000 0.291 428 R C -0.656 175.115 176.300 -0.881 0.000 1.070 428 R CA -0.111 55.705 56.100 -0.474 0.000 1.014 428 R CB 0.565 30.711 30.300 -0.257 0.000 1.007 428 R HN 0.415 nan 8.270 nan 0.000 0.466 429 Y N 0.291 120.406 120.300 -0.308 0.000 2.562 429 Y HA 0.410 4.960 4.550 -0.000 0.000 0.345 429 Y C 0.109 175.494 175.900 -0.858 0.000 1.045 429 Y CA -0.945 56.862 58.100 -0.489 0.000 1.028 429 Y CB 1.930 39.989 38.460 -0.668 0.000 1.297 429 Y HN 0.435 nan 8.280 nan 0.000 0.463 430 H N 1.282 119.910 119.070 -0.737 0.000 2.821 430 H HA 0.612 5.168 4.556 -0.000 0.000 0.373 430 H C -1.677 173.002 175.328 -1.082 0.000 1.165 430 H CA -0.908 54.738 56.048 -0.669 0.000 1.154 430 H CB 2.483 32.125 29.762 -0.200 0.000 1.765 430 H HN 0.536 nan 8.280 nan 0.000 0.549 431 F N -0.596 119.259 119.950 -0.158 0.000 2.643 431 F HA 0.170 4.697 4.527 -0.000 0.000 0.314 431 F C 1.269 177.021 175.800 -0.079 0.000 1.096 431 F CA -0.858 57.081 58.000 -0.101 0.000 0.953 431 F CB 0.991 39.908 39.000 -0.138 0.000 1.345 431 F HN 0.630 nan 8.300 nan 0.000 0.468 432 C N -1.654 117.806 119.300 0.267 0.000 2.533 432 C HA 0.509 4.969 4.460 -0.000 0.000 0.272 432 C C 0.631 175.801 174.990 0.299 0.000 1.371 432 C CA 0.231 59.426 59.018 0.296 0.000 1.758 432 C CB -1.464 26.574 27.740 0.496 0.000 1.972 432 C HN 0.733 nan 8.230 nan 0.000 0.522 433 S N -0.906 114.916 115.700 0.202 0.000 2.636 433 S HA 0.331 4.801 4.470 -0.000 0.000 0.266 433 S C -0.594 173.846 174.600 -0.267 0.000 1.147 433 S CA -0.230 57.981 58.200 0.019 0.000 0.815 433 S CB 0.608 63.907 63.200 0.166 0.000 1.119 433 S HN 0.158 nan 8.310 nan 0.000 0.470 434 D N 0.892 120.964 120.400 -0.548 0.000 2.149 434 D HA 0.064 4.704 4.640 -0.000 0.000 0.201 434 D C 2.088 177.797 176.300 -0.985 0.000 0.972 434 D CA 1.638 55.219 54.000 -0.698 0.000 0.835 434 D CB -0.901 39.487 40.800 -0.687 0.000 0.966 434 D HN 0.746 nan 8.370 nan 0.000 0.476 435 G N 0.897 108.700 108.800 -1.661 0.000 2.529 435 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 435 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 435 G C 1.962 176.360 174.900 -0.837 0.000 1.177 435 G CA 1.155 45.254 45.100 -1.668 0.000 0.773 435 G HN 0.313 nan 8.290 nan 0.000 0.573 436 C N -0.690 118.320 119.300 -0.483 0.000 2.462 436 C HA -0.027 4.432 4.460 -0.000 0.000 0.278 436 C C 3.082 177.909 174.990 -0.271 0.000 1.253 436 C CA 0.693 59.710 59.018 -0.003 0.000 1.713 436 C CB -1.210 26.726 27.740 0.326 0.000 2.049 436 C HN 0.663 nan 8.230 nan 0.000 0.477 437 C N 1.293 120.243 119.300 -0.584 0.000 2.376 437 C HA -0.191 4.269 4.460 -0.000 0.000 0.275 437 C C 2.352 177.007 174.990 -0.558 0.000 1.200 437 C CA 2.139 60.501 59.018 -1.093 0.000 1.756 437 C CB -1.498 25.741 27.740 -0.835 0.000 2.050 437 C HN 0.601 nan 8.230 nan 0.000 0.460 438 D N 0.252 120.455 120.400 -0.329 0.000 2.158 438 D HA -0.129 4.510 4.640 -0.000 0.000 0.197 438 D C 1.861 178.117 176.300 -0.074 0.000 0.995 438 D CA 1.540 55.462 54.000 -0.130 0.000 0.846 438 D CB -0.490 40.306 40.800 -0.007 0.000 0.941 438 D HN 0.570 nan 8.370 nan 0.000 0.456 439 I N -0.209 120.293 120.570 -0.113 0.000 2.394 439 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 439 I C 2.110 178.157 176.117 -0.117 0.000 1.136 439 I CA 0.388 61.640 61.300 -0.080 0.000 1.425 439 I CB -0.110 37.804 38.000 -0.143 0.000 1.079 439 I HN -0.097 nan 8.210 nan 0.000 0.425 440 F N 1.882 121.626 119.950 -0.342 0.000 2.102 440 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 440 F C 2.390 178.119 175.800 -0.119 0.000 1.105 440 F CA 1.741 59.587 58.000 -0.257 0.000 1.239 440 F CB -0.120 38.766 39.000 -0.189 0.000 0.991 440 F HN -0.199 nan 8.300 nan 0.000 0.474 441 K N -0.952 119.512 120.400 0.106 0.000 2.283 441 K HA -0.210 4.110 4.320 -0.000 0.000 0.202 441 K C 2.177 178.797 176.600 0.034 0.000 1.048 441 K CA 1.118 57.461 56.287 0.094 0.000 0.948 441 K CB -0.417 32.132 32.500 0.081 0.000 0.742 441 K HN 0.469 nan 8.250 nan 0.000 0.458 442 H N 0.579 119.628 119.070 -0.036 0.000 2.436 442 H HA 0.019 4.575 4.556 -0.000 0.000 0.294 442 H C -0.104 175.214 175.328 -0.016 0.000 1.048 442 H CA 1.019 57.063 56.048 -0.007 0.000 1.353 442 H CB 0.603 30.379 29.762 0.023 0.000 1.414 442 H HN 0.145 nan 8.280 nan 0.000 0.536 443 E N 0.770 120.918 120.200 -0.086 0.000 3.898 443 E HA 0.127 4.477 4.350 -0.000 0.000 0.219 443 E C -2.036 174.395 176.600 -0.282 0.000 1.207 443 E CA -1.552 54.778 56.400 -0.117 0.000 1.240 443 E CB 1.520 31.273 29.700 0.088 0.000 1.239 443 E HN 0.429 nan 8.360 nan 0.000 0.422 444 P HA -0.178 nan 4.420 nan 0.000 0.218 444 P C 0.592 177.578 177.300 -0.524 0.000 1.149 444 P CA 1.202 63.690 63.100 -1.019 0.000 0.817 444 P CB 0.442 31.392 31.700 -1.251 0.000 0.785 445 E N 0.401 120.446 120.200 -0.258 0.000 2.274 445 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 445 E C 2.047 178.574 176.600 -0.121 0.000 0.996 445 E CA 0.835 57.178 56.400 -0.095 0.000 0.840 445 E CB -0.662 29.025 29.700 -0.022 0.000 0.772 445 E HN 0.345 nan 8.360 nan 0.000 0.491 446 K N 0.021 120.298 120.400 -0.204 0.000 1.995 446 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 446 K C 1.373 177.782 176.600 -0.317 0.000 1.041 446 K CA 0.968 57.075 56.287 -0.299 0.000 0.942 446 K CB -0.190 32.024 32.500 -0.477 0.000 0.731 446 K HN 0.130 nan 8.250 nan 0.000 0.439 447 Y N 1.453 121.629 120.300 -0.206 0.000 2.561 447 Y HA -0.004 4.546 4.550 -0.000 0.000 0.291 447 Y C 1.781 177.678 175.900 -0.005 0.000 1.141 447 Y CA 0.494 58.551 58.100 -0.070 0.000 1.303 447 Y CB -0.321 38.151 38.460 0.020 0.000 1.015 447 Y HN 0.215 nan 8.280 nan 0.000 0.547 448 I N -2.009 118.571 120.570 0.017 0.000 3.001 448 I HA -0.187 3.983 4.170 -0.000 0.000 0.268 448 I C 1.412 177.622 176.117 0.156 0.000 1.267 448 I CA 1.152 62.503 61.300 0.085 0.000 1.472 448 I CB -0.375 37.686 38.000 0.102 0.000 1.089 448 I HN 0.214 nan 8.210 nan 0.000 0.468 449 Q N 2.069 121.928 119.800 0.098 0.000 2.378 449 Q HA 0.227 4.567 4.340 -0.000 0.000 0.205 449 Q C 1.284 177.382 176.000 0.163 0.000 0.954 449 Q CA 0.458 56.328 55.803 0.110 0.000 0.901 449 Q CB -0.037 28.729 28.738 0.047 0.000 0.981 449 Q HN 0.680 nan 8.270 nan 0.000 0.483 450 A N 0.808 123.739 122.820 0.186 0.000 2.561 450 A HA -0.077 4.243 4.320 -0.000 0.000 0.234 450 A C -0.815 176.928 177.584 0.265 0.000 1.055 450 A CA 0.181 52.353 52.037 0.224 0.000 0.756 450 A CB -0.041 19.102 19.000 0.239 0.000 0.986 450 A HN 0.534 nan 8.150 nan 0.000 0.505 451 W N 4.579 125.927 121.300 0.079 0.000 1.912 451 W HA 0.485 5.145 4.660 -0.000 0.000 0.399 451 W C -0.721 175.829 176.519 0.051 0.000 0.800 451 W CA -0.648 56.740 57.345 0.071 0.000 1.593 451 W CB 0.019 29.511 29.460 0.052 0.000 1.769 451 W HN 0.507 nan 8.180 nan 0.000 0.281 452 L N 8.274 129.424 121.223 -0.122 0.000 2.500 452 L HA 0.060 4.400 4.340 -0.000 0.000 0.272 452 L C -1.010 175.561 176.870 -0.499 0.000 1.149 452 L CA -1.266 53.418 54.840 -0.261 0.000 0.897 452 L CB 0.507 42.304 42.059 -0.435 0.000 1.178 452 L HN 0.211 nan 8.230 nan 0.000 0.473 453 P HA -0.215 nan 4.420 nan 0.000 0.214 453 P C 1.794 178.846 177.300 -0.412 0.000 1.169 453 P CA 1.066 63.909 63.100 -0.427 0.000 0.908 453 P CB 0.208 31.917 31.700 0.015 0.000 0.791 454 V N -0.690 119.007 119.914 -0.362 0.000 2.324 454 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 454 V C 2.345 178.268 176.094 -0.286 0.000 1.060 454 V CA 2.205 64.257 62.300 -0.413 0.000 1.042 454 V CB -1.517 30.072 31.823 -0.390 0.000 0.650 454 V HN 0.209 nan 8.190 nan 0.000 0.450 455 H N 0.039 118.944 119.070 -0.276 0.000 2.353 455 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 455 H C 2.438 177.626 175.328 -0.232 0.000 1.090 455 H CA 1.471 57.419 56.048 -0.167 0.000 1.327 455 H CB -0.429 29.258 29.762 -0.125 0.000 1.383 455 H HN 0.455 nan 8.280 nan 0.000 0.508 456 Q N 0.059 119.665 119.800 -0.324 0.000 2.297 456 Q HA -0.005 4.335 4.340 -0.000 0.000 0.204 456 Q C 2.553 178.387 176.000 -0.277 0.000 0.962 456 Q CA 0.467 56.027 55.803 -0.405 0.000 0.879 456 Q CB 0.155 28.323 28.738 -0.950 0.000 0.947 456 Q HN 0.528 nan 8.270 nan 0.000 0.462 457 I N -0.380 120.005 120.570 -0.309 0.000 2.252 457 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 457 I C 1.720 177.749 176.117 -0.147 0.000 1.102 457 I CA 1.129 62.265 61.300 -0.273 0.000 1.385 457 I CB -0.420 37.349 38.000 -0.385 0.000 1.064 457 I HN 0.096 nan 8.210 nan 0.000 0.414 458 Y N 1.334 121.562 120.300 -0.120 0.000 2.421 458 Y HA -0.132 4.418 4.550 -0.000 0.000 0.292 458 Y C 2.355 178.198 175.900 -0.094 0.000 1.136 458 Y CA 0.585 58.624 58.100 -0.101 0.000 1.255 458 Y CB -0.838 37.567 38.460 -0.092 0.000 0.991 458 Y HN 0.281 nan 8.280 nan 0.000 0.552 459 Q N -0.231 119.599 119.800 0.049 0.000 2.515 459 Q HA 0.083 4.423 4.340 -0.000 0.000 0.214 459 Q C 1.582 177.581 176.000 -0.003 0.000 0.971 459 Q CA 0.572 56.381 55.803 0.010 0.000 0.952 459 Q CB -0.261 28.475 28.738 -0.003 0.000 0.999 459 Q HN 0.605 nan 8.270 nan 0.000 0.524 460 G N 1.705 110.499 108.800 -0.010 0.000 2.179 460 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 460 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 460 G C 0.308 175.168 174.900 -0.067 0.000 1.010 460 G CA 0.415 45.493 45.100 -0.037 0.000 0.736 460 G HN 0.344 nan 8.290 nan 0.000 0.513 461 N N -0.645 118.009 118.700 -0.076 0.000 2.362 461 N HA 0.176 4.916 4.740 -0.000 0.000 0.204 461 N C 0.909 176.277 175.510 -0.237 0.000 1.166 461 N CA 0.606 53.614 53.050 -0.070 0.000 0.831 461 N CB 0.008 38.528 38.487 0.055 0.000 1.008 461 N HN 0.453 nan 8.380 nan 0.000 0.472 462 C N 0.078 119.142 119.300 -0.393 0.000 2.849 462 C HA 0.279 4.739 4.460 -0.000 0.000 0.271 462 C C 0.362 174.934 174.990 -0.697 0.000 1.519 462 C CA -0.739 57.725 59.018 -0.923 0.000 1.783 462 C CB -1.171 26.256 27.740 -0.521 0.000 2.869 462 C HN 0.408 nan 8.230 nan 0.000 0.527 463 E N 0.443 120.415 120.200 -0.380 0.000 2.416 463 E HA -0.140 4.210 4.350 -0.000 0.000 0.249 463 E C 0.383 176.935 176.600 -0.081 0.000 1.124 463 E CA 0.616 56.929 56.400 -0.145 0.000 0.732 463 E CB -1.444 28.254 29.700 -0.004 0.000 1.286 463 E HN 0.883 nan 8.360 nan 0.000 0.394 464 G N -1.905 106.834 108.800 -0.101 0.000 2.547 464 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 464 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 464 G C 0.307 175.168 174.900 -0.065 0.000 1.471 464 G CA -0.211 44.849 45.100 -0.067 0.000 0.798 464 G HN 0.186 nan 8.290 nan 0.000 0.504 465 G N -0.946 107.830 108.800 -0.040 0.000 2.921 465 G HA2 0.255 4.215 3.960 -0.000 0.000 0.213 465 G HA3 0.255 4.215 3.960 -0.000 0.000 0.213 465 G C 0.103 174.990 174.900 -0.022 0.000 1.143 465 G CA 0.143 45.228 45.100 -0.024 0.000 0.764 465 G HN 0.510 nan 8.290 nan 0.000 0.542 466 D N -0.199 120.181 120.400 -0.035 0.000 2.332 466 D HA 0.206 4.846 4.640 -0.000 0.000 0.252 466 D C 0.901 177.159 176.300 -0.071 0.000 1.050 466 D CA -0.685 53.293 54.000 -0.037 0.000 0.970 466 D CB 2.427 43.210 40.800 -0.028 0.000 1.141 466 D HN -0.094 nan 8.370 nan 0.000 0.485 467 L N 1.450 122.626 121.223 -0.079 0.000 2.156 467 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 467 L C 2.061 178.871 176.870 -0.101 0.000 1.095 467 L CA 1.759 56.526 54.840 -0.121 0.000 0.770 467 L CB -0.477 41.503 42.059 -0.132 0.000 0.914 467 L HN 0.438 nan 8.230 nan 0.000 0.439 468 E N -0.877 119.287 120.200 -0.060 0.000 2.031 468 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 468 E C 1.909 178.484 176.600 -0.041 0.000 0.994 468 E CA 2.273 58.651 56.400 -0.037 0.000 0.800 468 E CB -0.627 29.067 29.700 -0.009 0.000 0.752 468 E HN 0.429 nan 8.360 nan 0.000 0.447 469 T N 0.194 114.724 114.554 -0.040 0.000 2.746 469 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 469 T C 1.896 176.562 174.700 -0.057 0.000 1.039 469 T CA 1.352 63.433 62.100 -0.032 0.000 1.142 469 T CB -0.396 68.457 68.868 -0.026 0.000 0.866 469 T HN 0.031 nan 8.240 nan 0.000 0.444 470 V N 1.152 120.992 119.914 -0.124 0.000 2.255 470 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 470 V C 2.661 178.569 176.094 -0.309 0.000 1.051 470 V CA 1.426 63.593 62.300 -0.222 0.000 1.018 470 V CB -0.719 30.890 31.823 -0.356 0.000 0.641 470 V HN 0.302 nan 8.190 nan 0.000 0.445 471 V N -0.427 119.319 119.914 -0.280 0.000 2.250 471 V HA -0.371 3.749 4.120 -0.000 0.000 0.250 471 V C 2.398 178.513 176.094 0.035 0.000 1.060 471 V CA 2.608 64.838 62.300 -0.117 0.000 1.030 471 V CB -0.652 31.173 31.823 0.003 0.000 0.643 471 V HN 0.598 nan 8.190 nan 0.000 0.445 472 Q N 0.528 120.344 119.800 0.025 0.000 1.890 472 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 472 Q C 2.184 178.265 176.000 0.136 0.000 0.982 472 Q CA 2.060 57.906 55.803 0.071 0.000 0.856 472 Q CB -0.343 28.417 28.738 0.036 0.000 0.915 472 Q HN 0.612 nan 8.270 nan 0.000 0.427 473 K N -1.319 119.153 120.400 0.121 0.000 2.155 473 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 473 K C 2.092 178.887 176.600 0.326 0.000 1.052 473 K CA 1.249 57.648 56.287 0.188 0.000 0.948 473 K CB -0.207 32.372 32.500 0.132 0.000 0.728 473 K HN 0.277 nan 8.250 nan 0.000 0.448 474 Y N -0.689 119.673 120.300 0.104 0.000 2.262 474 Y HA -0.120 4.430 4.550 -0.000 0.000 0.295 474 Y C 1.566 177.638 175.900 0.285 0.000 1.121 474 Y CA 0.905 59.083 58.100 0.129 0.000 1.144 474 Y CB 0.384 38.828 38.460 -0.026 0.000 1.043 474 Y HN -0.062 nan 8.280 nan 0.000 0.528 475 Y N 0.051 120.429 120.300 0.130 0.000 2.544 475 Y HA 0.016 4.566 4.550 -0.000 0.000 0.286 475 Y C 0.498 176.454 175.900 0.093 0.000 1.141 475 Y CA 0.699 58.819 58.100 0.033 0.000 1.299 475 Y CB -1.330 37.180 38.460 0.083 0.000 1.030 475 Y HN 0.366 nan 8.280 nan 0.000 0.543 476 H N -1.441 117.775 119.070 0.244 0.000 2.820 476 H HA -0.171 4.385 4.556 -0.000 0.000 0.295 476 H C -0.139 175.296 175.328 0.179 0.000 1.187 476 H CA 0.134 56.253 56.048 0.119 0.000 1.144 476 H CB -1.865 27.878 29.762 -0.033 0.000 1.354 476 H HN 0.178 nan 8.280 nan 0.000 0.395 477 I N 1.802 122.542 120.570 0.283 0.000 2.352 477 I HA 0.021 4.191 4.170 -0.000 0.000 0.290 477 I C 0.352 176.542 176.117 0.122 0.000 1.036 477 I CA -0.099 61.319 61.300 0.198 0.000 1.336 477 I CB 0.758 38.853 38.000 0.158 0.000 1.407 477 I HN 0.232 nan 8.210 nan 0.000 0.497 478 N N 7.298 126.069 118.700 0.119 0.000 2.406 478 N HA 0.222 4.962 4.740 -0.000 0.000 0.265 478 N C -0.411 175.092 175.510 -0.013 0.000 1.203 478 N CA -0.258 52.820 53.050 0.047 0.000 0.945 478 N CB 0.323 38.831 38.487 0.035 0.000 1.165 478 N HN 0.450 nan 8.380 nan 0.000 0.485 479 I N 1.999 122.543 120.570 -0.045 0.000 2.742 479 I HA -0.034 4.136 4.170 -0.000 0.000 0.287 479 I C 1.591 177.694 176.117 -0.023 0.000 1.186 479 I CA 0.976 62.198 61.300 -0.130 0.000 1.417 479 I CB 0.001 37.962 38.000 -0.064 0.000 1.377 479 I HN 0.866 nan 8.210 nan 0.000 0.556 480 G N 3.914 112.687 108.800 -0.046 0.000 2.232 480 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 480 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 480 G C 0.753 175.763 174.900 0.184 0.000 0.996 480 G CA 0.259 45.502 45.100 0.238 0.000 0.626 480 G HN 0.580 nan 8.290 nan 0.000 0.509 481 E N -0.375 119.888 120.200 0.104 0.000 2.280 481 E HA 0.094 4.444 4.350 -0.000 0.000 0.197 481 E C 0.931 177.643 176.600 0.187 0.000 0.913 481 E CA 0.287 56.780 56.400 0.155 0.000 0.995 481 E CB 0.185 29.956 29.700 0.118 0.000 0.991 481 E HN 0.258 nan 8.360 nan 0.000 0.484 482 D N 0.676 121.122 120.400 0.076 0.000 2.340 482 D HA 0.054 4.694 4.640 -0.000 0.000 0.220 482 D C 0.103 176.281 176.300 -0.202 0.000 1.039 482 D CA 0.317 54.314 54.000 -0.004 0.000 0.866 482 D CB 0.206 41.039 40.800 0.055 0.000 0.913 482 D HN 0.074 nan 8.370 nan 0.000 0.523 483 N N -0.425 118.185 118.700 -0.150 0.000 2.471 483 N HA 0.287 5.027 4.740 -0.000 0.000 0.288 483 N C -0.650 174.847 175.510 -0.023 0.000 1.220 483 N CA -0.428 52.440 53.050 -0.303 0.000 0.893 483 N CB 1.474 39.539 38.487 -0.702 0.000 1.256 483 N HN -0.360 nan 8.380 nan 0.000 0.534 484 F N -0.679 119.341 119.950 0.117 0.000 2.183 484 F HA -0.236 4.291 4.527 -0.000 0.000 0.318 484 F C 0.574 176.599 175.800 0.374 0.000 0.210 484 F CA -0.136 57.987 58.000 0.206 0.000 0.912 484 F CB -0.989 38.089 39.000 0.130 0.000 4.135 484 F HN 0.498 nan 8.300 nan 0.000 0.137 485 D N 0.118 120.857 120.400 0.565 0.000 2.423 485 D HA -0.030 4.610 4.640 -0.000 0.000 0.238 485 D C 1.013 177.556 176.300 0.405 0.000 1.142 485 D CA -0.005 54.235 54.000 0.401 0.000 0.884 485 D CB 0.375 41.330 40.800 0.260 0.000 1.199 485 D HN 0.520 nan 8.370 nan 0.000 0.438 486 Y N 3.326 123.827 120.300 0.335 0.000 2.228 486 Y HA -0.175 4.375 4.550 -0.000 0.000 0.285 486 Y C 0.465 176.346 175.900 -0.032 0.000 1.178 486 Y CA 1.030 59.148 58.100 0.031 0.000 1.202 486 Y CB -0.143 38.410 38.460 0.154 0.000 0.974 486 Y HN 0.082 nan 8.280 nan 0.000 0.527 487 V N 1.095 120.959 119.914 -0.082 0.000 2.470 487 V HA 0.350 4.470 4.120 -0.000 0.000 0.276 487 V C 1.198 177.234 176.094 -0.098 0.000 1.040 487 V CA 0.790 62.991 62.300 -0.165 0.000 1.008 487 V CB 0.191 32.017 31.823 0.004 0.000 0.990 487 V HN 0.642 nan 8.190 nan 0.000 0.477 488 G N 4.030 112.747 108.800 -0.139 0.000 2.217 488 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.246 488 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.246 488 G C 0.417 175.289 174.900 -0.048 0.000 0.990 488 G CA 0.152 45.217 45.100 -0.059 0.000 0.627 488 G HN 1.174 nan 8.290 nan 0.000 0.522 489 S N 0.648 116.272 115.700 -0.126 0.000 2.576 489 S HA 0.540 5.010 4.470 -0.000 0.000 0.276 489 S C -0.847 173.697 174.600 -0.094 0.000 1.339 489 S CA -0.362 57.789 58.200 -0.081 0.000 1.039 489 S CB 2.013 65.004 63.200 -0.348 0.000 0.902 489 S HN 0.036 nan 8.310 nan 0.000 0.516 490 P HA -0.093 nan 4.420 nan 0.000 0.218 490 P C 0.672 177.699 177.300 -0.456 0.000 1.148 490 P CA 1.173 64.140 63.100 -0.221 0.000 0.822 490 P CB 0.001 31.663 31.700 -0.064 0.000 0.784 491 D N -0.834 119.534 120.400 -0.053 0.000 2.106 491 D HA -0.219 4.421 4.640 -0.000 0.000 0.191 491 D C 2.007 178.425 176.300 0.198 0.000 0.997 491 D CA 1.183 55.288 54.000 0.176 0.000 0.834 491 D CB -0.839 40.261 40.800 0.500 0.000 0.956 491 D HN 0.224 nan 8.370 nan 0.000 0.448 492 Q N 0.263 120.091 119.800 0.047 0.000 2.096 492 Q HA -0.268 4.072 4.340 -0.000 0.000 0.208 492 Q C 1.863 177.890 176.000 0.046 0.000 0.993 492 Q CA 1.901 57.644 55.803 -0.100 0.000 0.862 492 Q CB 0.042 28.460 28.738 -0.533 0.000 0.915 492 Q HN 0.136 nan 8.270 nan 0.000 0.416 493 K N -1.042 119.328 120.400 -0.050 0.000 2.097 493 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 493 K C 1.784 178.499 176.600 0.192 0.000 1.049 493 K CA 1.799 58.109 56.287 0.039 0.000 0.933 493 K CB -0.214 32.311 32.500 0.042 0.000 0.717 493 K HN 0.486 nan 8.250 nan 0.000 0.442 494 H N -1.337 117.830 119.070 0.161 0.000 2.276 494 H HA -0.074 4.482 4.556 -0.000 0.000 0.307 494 H C 1.778 177.236 175.328 0.216 0.000 1.061 494 H CA 0.652 56.787 56.048 0.145 0.000 1.336 494 H CB -0.228 29.600 29.762 0.110 0.000 1.396 494 H HN 0.250 nan 8.280 nan 0.000 0.503 495 W N 2.289 123.736 121.300 0.243 0.000 2.283 495 W HA -0.326 4.333 4.660 -0.000 0.000 0.335 495 W C 1.874 178.476 176.519 0.138 0.000 1.313 495 W CA 1.698 59.172 57.345 0.215 0.000 1.263 495 W CB -0.680 28.954 29.460 0.290 0.000 1.141 495 W HN 0.211 nan 8.180 nan 0.000 0.468 496 L N 1.214 122.578 121.223 0.234 0.000 2.137 496 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 496 L C 1.880 178.734 176.870 -0.028 0.000 1.085 496 L CA 1.835 56.715 54.840 0.067 0.000 0.760 496 L CB -1.091 41.030 42.059 0.104 0.000 0.893 496 L HN 0.022 nan 8.230 nan 0.000 0.434 497 S N 0.372 116.076 115.700 0.007 0.000 4.069 497 S HA 0.501 4.971 4.470 -0.000 0.000 0.192 497 S C -0.031 174.507 174.600 -0.103 0.000 1.441 497 S CA -0.582 57.601 58.200 -0.028 0.000 0.994 497 S CB -0.953 62.258 63.200 0.019 0.000 1.456 497 S HN 0.375 nan 8.310 nan 0.000 0.458 498 I N 0.000 120.460 120.570 -0.184 0.000 2.984 498 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 498 I CA 0.000 61.150 61.300 -0.250 0.000 1.566 498 I CB 0.000 37.825 38.000 -0.292 0.000 1.214 498 I HN 0.000 nan 8.210 nan 0.000 0.494