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 2g21_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE XXLGGQIVLG GSDPQHYEGN FHYINLIKTG VWQIQMKGVS DATA SEQUENCE VGSSTLLcED GcLALVDTGA SYISGSTSSI EKLMEALGAK KRLFDYVVKc DATA SEQUENCE NEGPTLPDIS FHLGGKEYTL TSADYVFQES YSSKKLcTLA IHAMDIPPPT DATA SEQUENCE GPTWALGATF IRKFYTEFDR RNNRIGFALA R 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.607 174.600 0.012 0.000 1.055 3 S CA 0.000 58.215 58.200 0.025 0.000 1.107 3 S CB 0.000 63.210 63.200 0.017 0.000 0.593 4 S N 1.032 116.730 115.700 -0.004 0.000 2.600 4 S HA 0.922 5.392 4.470 -0.000 0.000 0.300 4 S C -1.038 173.519 174.600 -0.072 0.000 1.087 4 S CA -0.772 57.408 58.200 -0.033 0.000 0.965 4 S CB 1.680 64.886 63.200 0.011 0.000 1.089 4 S HN 0.555 nan 8.310 nan 0.000 0.496 5 V N 2.819 122.644 119.914 -0.149 0.000 2.531 5 V HA 0.424 4.544 4.120 -0.000 0.000 0.301 5 V C -0.613 175.404 176.094 -0.128 0.000 1.034 5 V CA -0.880 61.319 62.300 -0.168 0.000 0.865 5 V CB 1.540 33.147 31.823 -0.361 0.000 0.995 5 V HN 0.840 nan 8.190 nan 0.000 0.424 6 I N 5.641 126.182 120.570 -0.048 0.000 2.529 6 I HA 0.354 4.524 4.170 -0.000 0.000 0.284 6 I C 0.040 176.145 176.117 -0.020 0.000 1.082 6 I CA 0.100 61.392 61.300 -0.013 0.000 1.406 6 I CB 0.947 38.956 38.000 0.016 0.000 1.405 6 I HN 0.404 nan 8.210 nan 0.000 0.548 7 L N 5.048 126.261 121.223 -0.016 0.000 2.342 7 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 7 L C 0.261 177.059 176.870 -0.119 0.000 1.008 7 L CA -0.631 54.185 54.840 -0.040 0.000 0.818 7 L CB 2.035 44.117 42.059 0.039 0.000 1.296 7 L HN 0.493 nan 8.230 nan 0.000 0.427 8 T N 1.054 115.398 114.554 -0.351 0.000 2.875 8 T HA 0.199 4.549 4.350 -0.000 0.000 0.284 8 T C -0.321 174.064 174.700 -0.526 0.000 0.995 8 T CA -0.436 61.401 62.100 -0.440 0.000 1.060 8 T CB 1.002 69.489 68.868 -0.636 0.000 0.967 8 T HN 0.573 nan 8.240 nan 0.000 0.476 9 N N 1.695 120.174 118.700 -0.369 0.000 2.476 9 N HA 0.271 5.011 4.740 -0.000 0.000 0.257 9 N C -1.569 173.766 175.510 -0.291 0.000 0.970 9 N CA -0.554 52.165 53.050 -0.552 0.000 0.938 9 N CB 0.608 38.834 38.487 -0.436 0.000 1.144 9 N HN 0.561 nan 8.380 nan 0.000 0.500 10 Y N 5.987 126.062 120.300 -0.376 0.000 2.385 10 Y HA 0.264 4.814 4.550 -0.000 0.000 0.341 10 Y C 0.556 176.377 175.900 -0.132 0.000 0.965 10 Y CA -0.469 57.555 58.100 -0.126 0.000 1.180 10 Y CB 0.390 38.903 38.460 0.088 0.000 1.139 10 Y HN 0.701 nan 8.280 nan 0.000 0.502 11 M N 4.312 123.606 119.600 -0.510 0.000 2.703 11 M HA -0.386 4.094 4.480 -0.000 0.000 0.186 11 M C 0.041 176.243 176.300 -0.163 0.000 0.582 11 M CA 1.530 56.578 55.300 -0.419 0.000 0.578 11 M CB -1.269 30.914 32.600 -0.696 0.000 2.115 11 M HN 0.772 nan 8.290 nan 0.000 0.611 12 D N -1.452 118.835 120.400 -0.188 0.000 3.077 12 D HA -0.166 4.474 4.640 -0.000 0.000 0.217 12 D C 1.048 177.388 176.300 0.067 0.000 1.162 12 D CA 1.938 55.924 54.000 -0.023 0.000 0.943 12 D CB -0.983 39.943 40.800 0.210 0.000 1.122 12 D HN 0.847 nan 8.370 nan 0.000 0.413 13 T N -4.651 109.847 114.554 -0.093 0.000 2.958 13 T HA 0.249 4.599 4.350 -0.000 0.000 0.256 13 T C 0.588 175.272 174.700 -0.027 0.000 0.983 13 T CA -0.208 61.856 62.100 -0.060 0.000 0.924 13 T CB 0.728 69.554 68.868 -0.071 0.000 1.136 13 T HN 0.103 nan 8.240 nan 0.000 0.506 14 Q N 0.306 120.077 119.800 -0.048 0.000 2.285 14 Q HA 0.548 4.888 4.340 -0.000 0.000 0.269 14 Q C -2.080 173.856 176.000 -0.107 0.000 1.030 14 Q CA -0.752 55.128 55.803 0.128 0.000 0.788 14 Q CB 2.383 31.407 28.738 0.477 0.000 1.266 14 Q HN 0.399 nan 8.270 nan 0.000 0.438 15 Y N 2.089 122.347 120.300 -0.071 0.000 2.361 15 Y HA 0.503 5.053 4.550 0.000 0.000 0.337 15 Y C -0.809 175.100 175.900 0.015 0.000 0.965 15 Y CA -0.849 57.109 58.100 -0.237 0.000 1.091 15 Y CB 1.256 39.249 38.460 -0.780 0.000 1.182 15 Y HN 0.530 nan 8.280 nan 0.000 0.450 16 Y N -0.027 120.350 120.300 0.128 0.000 2.625 16 Y HA 0.985 5.535 4.550 -0.000 0.000 0.338 16 Y C -0.437 175.580 175.900 0.195 0.000 1.123 16 Y CA -1.748 56.445 58.100 0.155 0.000 1.046 16 Y CB 1.333 39.849 38.460 0.093 0.000 1.299 16 Y HN 0.673 nan 8.280 nan 0.000 0.464 17 G N 0.105 109.179 108.800 0.457 0.000 3.015 17 G HA2 0.622 4.582 3.960 -0.000 0.000 0.281 17 G HA3 0.622 4.582 3.960 -0.000 0.000 0.281 17 G C -1.758 173.365 174.900 0.372 0.000 1.386 17 G CA -1.191 44.116 45.100 0.346 0.000 0.959 17 G HN 0.655 nan 8.290 nan 0.000 0.522 18 E N -0.777 119.579 120.200 0.261 0.000 2.221 18 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 18 E C -0.625 176.084 176.600 0.181 0.000 0.933 18 E CA -0.550 55.969 56.400 0.199 0.000 0.809 18 E CB 2.588 32.370 29.700 0.136 0.000 1.190 18 E HN 0.558 nan 8.360 nan 0.000 0.406 19 I N -2.523 118.131 120.570 0.140 0.000 2.969 19 I HA 0.760 4.930 4.170 -0.000 0.000 0.307 19 I C -0.295 175.885 176.117 0.105 0.000 1.149 19 I CA -1.077 60.286 61.300 0.104 0.000 1.008 19 I CB 2.276 40.300 38.000 0.040 0.000 1.232 19 I HN 0.498 nan 8.210 nan 0.000 0.435 20 G N 3.748 112.592 108.800 0.073 0.000 2.416 20 G HA2 0.783 4.743 3.960 -0.000 0.000 0.329 20 G HA3 0.783 4.743 3.960 -0.000 0.000 0.329 20 G C -1.113 173.824 174.900 0.061 0.000 1.173 20 G CA -0.779 44.376 45.100 0.091 0.000 0.929 20 G HN 0.613 nan 8.290 nan 0.000 0.475 21 I N 1.219 121.867 120.570 0.131 0.000 2.533 21 I HA 0.635 4.805 4.170 -0.000 0.000 0.290 21 I C 0.606 176.865 176.117 0.237 0.000 1.056 21 I CA -0.266 61.047 61.300 0.021 0.000 1.057 21 I CB 1.913 39.737 38.000 -0.292 0.000 1.240 21 I HN 1.061 nan 8.210 nan 0.000 0.423 22 G N 4.166 113.089 108.800 0.206 0.000 2.760 22 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.246 22 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.246 22 G C -0.625 174.394 174.900 0.199 0.000 1.359 22 G CA -0.762 44.526 45.100 0.312 0.000 0.861 22 G HN 0.594 nan 8.290 nan 0.000 0.541 23 T N 3.074 117.737 114.554 0.181 0.000 2.890 23 T HA 0.643 4.993 4.350 -0.000 0.000 0.295 23 T C -2.440 172.316 174.700 0.093 0.000 0.993 23 T CA -0.497 61.673 62.100 0.118 0.000 0.979 23 T CB 2.272 71.203 68.868 0.104 0.000 0.967 23 T HN 0.559 nan 8.240 nan 0.000 0.441 24 P HA 0.316 nan 4.420 nan 0.000 0.273 24 P C -2.687 174.664 177.300 0.085 0.000 1.250 24 P CA -1.585 61.552 63.100 0.062 0.000 0.793 24 P CB -0.448 31.274 31.700 0.037 0.000 1.011 25 P HA 0.122 nan 4.420 nan 0.000 0.268 25 P C -0.776 176.576 177.300 0.087 0.000 1.204 25 P CA 0.321 63.477 63.100 0.094 0.000 0.768 25 P CB 0.284 32.022 31.700 0.064 0.000 0.842 26 Q N 0.825 120.719 119.800 0.157 0.000 2.333 26 Q HA 0.328 4.668 4.340 -0.000 0.000 0.265 26 Q C -0.035 175.958 176.000 -0.012 0.000 0.989 26 Q CA -0.493 55.364 55.803 0.089 0.000 0.842 26 Q CB 1.574 30.506 28.738 0.323 0.000 1.262 26 Q HN 0.317 nan 8.270 nan 0.000 0.451 27 T N 2.398 116.808 114.554 -0.240 0.000 2.869 27 T HA 0.531 4.881 4.350 -0.000 0.000 0.295 27 T C -1.056 173.290 174.700 -0.591 0.000 0.987 27 T CA 0.007 61.969 62.100 -0.231 0.000 1.109 27 T CB 0.140 68.927 68.868 -0.134 0.000 0.932 27 T HN 0.318 nan 8.240 nan 0.000 0.518 28 F N 2.605 122.550 119.950 -0.008 0.000 2.591 28 F HA 0.458 4.985 4.527 -0.000 0.000 0.309 28 F C 0.228 176.015 175.800 -0.021 0.000 1.098 28 F CA -1.189 56.792 58.000 -0.030 0.000 0.937 28 F CB 2.064 41.011 39.000 -0.088 0.000 1.250 28 F HN 0.344 nan 8.300 nan 0.000 0.447 29 K N 2.945 123.432 120.400 0.145 0.000 2.227 29 K HA 0.675 4.995 4.320 -0.000 0.000 0.280 29 K C -0.955 175.678 176.600 0.055 0.000 1.041 29 K CA -0.678 55.676 56.287 0.112 0.000 0.905 29 K CB 1.630 34.081 32.500 -0.080 0.000 1.068 29 K HN 0.472 nan 8.250 nan 0.000 0.470 30 V N -0.623 119.313 119.914 0.036 0.000 2.925 30 V HA 0.483 4.603 4.120 -0.000 0.000 0.311 30 V C -0.450 175.488 176.094 -0.261 0.000 1.104 30 V CA -1.142 61.022 62.300 -0.226 0.000 0.954 30 V CB 1.856 33.400 31.823 -0.465 0.000 1.022 30 V HN 0.361 nan 8.190 nan 0.000 0.427 31 V N 3.549 123.168 119.914 -0.492 0.000 2.432 31 V HA 0.430 4.550 4.120 -0.000 0.000 0.275 31 V C -0.374 175.510 176.094 -0.350 0.000 1.043 31 V CA -0.034 62.055 62.300 -0.351 0.000 0.925 31 V CB 0.872 32.307 31.823 -0.646 0.000 0.985 31 V HN 0.719 nan 8.190 nan 0.000 0.466 32 F N 3.403 123.368 119.950 0.026 0.000 2.404 32 F HA 0.345 4.872 4.527 -0.000 0.000 0.359 32 F C 0.411 176.262 175.800 0.086 0.000 1.134 32 F CA -0.548 57.496 58.000 0.073 0.000 1.160 32 F CB 0.588 39.675 39.000 0.145 0.000 1.186 32 F HN 0.480 nan 8.300 nan 0.000 0.526 33 D N 1.970 122.374 120.400 0.007 0.000 2.414 33 D HA 0.135 4.775 4.640 -0.000 0.000 0.232 33 D C 0.973 177.217 176.300 -0.094 0.000 1.070 33 D CA -0.485 53.482 54.000 -0.056 0.000 0.839 33 D CB 1.164 41.939 40.800 -0.041 0.000 1.079 33 D HN 0.517 nan 8.370 nan 0.000 0.521 34 T N 0.103 114.503 114.554 -0.257 0.000 3.113 34 T HA 0.075 4.425 4.350 -0.000 0.000 0.263 34 T C 1.685 176.437 174.700 0.086 0.000 1.143 34 T CA 0.455 62.407 62.100 -0.247 0.000 1.090 34 T CB 0.028 68.403 68.868 -0.822 0.000 0.922 34 T HN 0.341 nan 8.240 nan 0.000 0.521 35 G N 1.014 109.855 108.800 0.068 0.000 2.985 35 G HA2 0.353 4.313 3.960 -0.000 0.000 0.209 35 G HA3 0.353 4.313 3.960 -0.000 0.000 0.209 35 G C 0.505 175.510 174.900 0.176 0.000 1.165 35 G CA 0.234 45.423 45.100 0.148 0.000 0.776 35 G HN 0.777 nan 8.290 nan 0.000 0.541 36 S N -2.074 113.731 115.700 0.173 0.000 2.720 36 S HA 0.662 5.132 4.470 -0.000 0.000 0.287 36 S C 0.049 174.730 174.600 0.135 0.000 1.168 36 S CA -0.215 58.089 58.200 0.173 0.000 0.832 36 S CB 1.923 65.305 63.200 0.304 0.000 1.166 36 S HN -0.090 nan 8.310 nan 0.000 0.493 37 S N 0.138 115.905 115.700 0.111 0.000 2.787 37 S HA 0.377 4.847 4.470 -0.000 0.000 0.255 37 S C -0.426 174.221 174.600 0.078 0.000 1.051 37 S CA -0.414 57.839 58.200 0.088 0.000 1.124 37 S CB -0.287 62.965 63.200 0.087 0.000 1.104 37 S HN 0.697 nan 8.310 nan 0.000 0.623 38 N N 0.686 119.450 118.700 0.107 0.000 2.443 38 N HA 0.600 5.340 4.740 -0.000 0.000 0.293 38 N C -1.015 174.571 175.510 0.126 0.000 1.159 38 N CA -0.491 52.628 53.050 0.115 0.000 0.904 38 N CB 1.330 39.898 38.487 0.135 0.000 1.214 38 N HN -0.118 nan 8.380 nan 0.000 0.513 39 V N 1.896 121.871 119.914 0.102 0.000 2.483 39 V HA 0.640 4.760 4.120 -0.000 0.000 0.295 39 V C -0.754 175.443 176.094 0.172 0.000 1.035 39 V CA -0.525 61.790 62.300 0.026 0.000 0.896 39 V CB 0.743 32.553 31.823 -0.022 0.000 0.986 39 V HN 0.705 nan 8.190 nan 0.000 0.447 40 W N 4.555 125.806 121.300 -0.082 0.000 3.275 40 W HA 0.775 5.435 4.660 -0.000 0.000 0.306 40 W C -1.984 174.413 176.519 -0.203 0.000 1.259 40 W CA -1.066 56.224 57.345 -0.092 0.000 1.194 40 W CB 1.044 30.451 29.460 -0.088 0.000 1.375 40 W HN 0.595 nan 8.180 nan 0.000 0.564 41 V N -1.680 118.290 119.914 0.093 0.000 3.159 41 V HA 0.717 4.837 4.120 -0.000 0.000 0.308 41 V C -2.921 173.269 176.094 0.160 0.000 1.190 41 V CA -2.984 59.207 62.300 -0.182 0.000 1.037 41 V CB 1.742 33.020 31.823 -0.909 0.000 1.060 41 V HN 0.316 nan 8.190 nan 0.000 0.437 42 P HA 0.290 nan 4.420 nan 0.000 0.269 42 P C -0.501 176.897 177.300 0.163 0.000 1.209 42 P CA 0.388 63.588 63.100 0.165 0.000 0.776 42 P CB 0.798 32.606 31.700 0.180 0.000 0.876 43 S N 0.655 116.420 115.700 0.109 0.000 2.593 43 S HA 0.276 4.746 4.470 -0.000 0.000 0.297 43 S C 1.351 176.046 174.600 0.158 0.000 1.112 43 S CA -0.152 58.139 58.200 0.152 0.000 1.043 43 S CB 0.449 63.692 63.200 0.072 0.000 1.054 43 S HN 0.432 nan 8.310 nan 0.000 0.516 44 S N 2.994 118.788 115.700 0.157 0.000 2.481 44 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 44 S C 1.043 175.711 174.600 0.112 0.000 0.996 44 S CA 0.536 58.800 58.200 0.107 0.000 0.942 44 S CB -0.359 62.866 63.200 0.042 0.000 0.768 44 S HN 0.754 nan 8.310 nan 0.000 0.520 45 K N 0.403 120.897 120.400 0.158 0.000 2.444 45 K HA 0.187 4.507 4.320 -0.000 0.000 0.193 45 K C 0.329 177.023 176.600 0.158 0.000 1.024 45 K CA -0.149 56.240 56.287 0.169 0.000 1.077 45 K CB -0.133 32.526 32.500 0.265 0.000 0.833 45 K HN 0.466 nan 8.250 nan 0.000 0.517 46 c N 2.202 120.884 118.600 0.136 0.000 2.566 46 c HA 0.181 4.751 4.570 -0.000 0.000 0.393 46 c C 1.039 175.240 174.090 0.184 0.000 1.309 46 c CA -0.626 55.777 56.329 0.124 0.000 1.801 46 c CB -0.551 41.996 42.510 0.061 0.000 2.493 46 c HN 0.417 nan 8.230 nan 0.000 0.575 47 S N 4.901 120.755 115.700 0.256 0.000 2.558 47 S HA 0.065 4.535 4.470 -0.000 0.000 0.293 47 S C 1.328 176.064 174.600 0.226 0.000 1.292 47 S CA 0.017 58.350 58.200 0.222 0.000 1.063 47 S CB 0.418 63.743 63.200 0.209 0.000 0.831 47 S HN 0.859 nan 8.310 nan 0.000 0.499 48 R N 3.498 124.077 120.500 0.133 0.000 2.323 48 R HA 0.099 4.439 4.340 -0.000 0.000 0.198 48 R C 1.352 177.705 176.300 0.089 0.000 0.988 48 R CA 0.060 56.232 56.100 0.121 0.000 1.041 48 R CB -0.816 29.534 30.300 0.083 0.000 0.926 48 R HN 0.539 nan 8.270 nan 0.000 0.476 49 L N -0.355 120.885 121.223 0.028 0.000 2.275 49 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 49 L C 0.241 177.044 176.870 -0.112 0.000 1.119 49 L CA 0.914 55.710 54.840 -0.074 0.000 0.790 49 L CB -0.868 41.086 42.059 -0.174 0.000 0.919 49 L HN 0.060 nan 8.230 nan 0.000 0.443 50 Y N 0.431 120.766 120.300 0.058 0.000 2.613 50 Y HA 0.055 4.605 4.550 0.000 0.000 0.354 50 Y C 1.965 177.920 175.900 0.093 0.000 1.063 50 Y CA -0.098 58.042 58.100 0.065 0.000 1.384 50 Y CB 0.047 38.541 38.460 0.058 0.000 1.199 50 Y HN 0.017 nan 8.280 nan 0.000 0.517 51 T N 1.115 115.785 114.554 0.193 0.000 2.803 51 T HA -0.280 4.070 4.350 -0.000 0.000 0.269 51 T C 2.144 176.996 174.700 0.254 0.000 1.052 51 T CA 1.469 63.684 62.100 0.191 0.000 1.136 51 T CB -0.059 68.863 68.868 0.089 0.000 0.864 51 T HN 0.751 nan 8.240 nan 0.000 0.467 52 A N 0.296 123.268 122.820 0.252 0.000 2.070 52 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 52 A C 2.526 180.344 177.584 0.391 0.000 1.159 52 A CA 1.182 53.408 52.037 0.314 0.000 0.656 52 A CB -1.099 18.066 19.000 0.276 0.000 0.800 52 A HN 0.646 nan 8.150 nan 0.000 0.453 53 c N -1.741 117.035 118.600 0.294 0.000 2.495 53 c HA 0.094 4.664 4.570 -0.000 0.000 0.275 53 c C 2.558 176.783 174.090 0.226 0.000 1.392 53 c CA 0.563 57.039 56.329 0.244 0.000 1.766 53 c CB -0.861 41.766 42.510 0.194 0.000 1.933 53 c HN 0.460 nan 8.230 nan 0.000 0.519 54 V N -0.802 119.260 119.914 0.247 0.000 2.591 54 V HA -0.134 3.986 4.120 -0.000 0.000 0.249 54 V C 1.579 177.717 176.094 0.073 0.000 1.053 54 V CA 1.690 64.087 62.300 0.162 0.000 1.068 54 V CB -0.607 31.336 31.823 0.201 0.000 0.689 54 V HN 0.531 nan 8.190 nan 0.000 0.462 55 Y N -1.100 119.201 120.300 0.003 0.000 2.461 55 Y HA 0.282 4.832 4.550 -0.000 0.000 0.277 55 Y C 0.863 176.537 175.900 -0.376 0.000 1.182 55 Y CA -0.439 57.562 58.100 -0.164 0.000 1.276 55 Y CB -0.244 38.085 38.460 -0.219 0.000 1.087 55 Y HN 0.407 nan 8.280 nan 0.000 0.519 56 H N -1.869 117.264 119.070 0.105 0.000 2.907 56 H HA 0.403 4.959 4.556 -0.000 0.000 0.361 56 H C -0.560 174.803 175.328 0.058 0.000 1.194 56 H CA -1.525 54.559 56.048 0.060 0.000 1.152 56 H CB 0.997 30.804 29.762 0.075 0.000 1.867 56 H HN -0.330 nan 8.280 nan 0.000 0.561 57 K N 1.423 121.941 120.400 0.196 0.000 2.368 57 K HA 0.236 4.556 4.320 -0.000 0.000 0.282 57 K C -1.354 175.454 176.600 0.347 0.000 1.035 57 K CA 0.040 56.387 56.287 0.099 0.000 0.973 57 K CB -0.024 32.368 32.500 -0.181 0.000 0.957 57 K HN 0.437 nan 8.250 nan 0.000 0.474 58 L N 5.512 126.903 121.223 0.280 0.000 2.322 58 L HA 0.443 4.783 4.340 -0.000 0.000 0.281 58 L C -0.182 176.970 176.870 0.470 0.000 1.014 58 L CA -1.176 53.880 54.840 0.361 0.000 0.815 58 L CB 1.014 43.191 42.059 0.196 0.000 1.247 58 L HN 0.589 nan 8.230 nan 0.000 0.421 59 F N 3.194 123.394 119.950 0.417 0.000 2.467 59 F HA 0.173 4.700 4.527 -0.000 0.000 0.362 59 F C 0.260 176.177 175.800 0.194 0.000 1.090 59 F CA -0.061 58.173 58.000 0.390 0.000 1.202 59 F CB 0.615 39.720 39.000 0.176 0.000 1.113 59 F HN 0.429 nan 8.300 nan 0.000 0.541 60 D N 5.603 125.645 120.400 -0.597 0.000 2.460 60 D HA 0.297 4.937 4.640 -0.000 0.000 0.232 60 D C 0.748 176.505 176.300 -0.904 0.000 1.079 60 D CA 0.042 53.726 54.000 -0.527 0.000 0.864 60 D CB 1.673 42.318 40.800 -0.257 0.000 1.048 60 D HN 0.747 nan 8.370 nan 0.000 0.523 61 A N 2.770 125.094 122.820 -0.825 0.000 1.948 61 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 61 A C 1.973 179.259 177.584 -0.496 0.000 1.177 61 A CA 1.976 53.556 52.037 -0.761 0.000 0.636 61 A CB -0.477 17.969 19.000 -0.923 0.000 0.815 61 A HN 0.589 nan 8.150 nan 0.000 0.449 62 S N -0.885 114.617 115.700 -0.331 0.000 2.595 62 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 62 S C 0.559 175.081 174.600 -0.130 0.000 0.974 62 S CA 1.159 59.253 58.200 -0.177 0.000 0.942 62 S CB -0.209 62.922 63.200 -0.116 0.000 0.766 62 S HN 0.512 nan 8.310 nan 0.000 0.536 63 D N 0.686 120.981 120.400 -0.176 0.000 2.433 63 D HA 0.221 4.861 4.640 -0.000 0.000 0.211 63 D C -0.116 176.154 176.300 -0.049 0.000 1.114 63 D CA 0.130 54.068 54.000 -0.104 0.000 0.837 63 D CB 0.855 41.583 40.800 -0.120 0.000 0.984 63 D HN 0.388 nan 8.370 nan 0.000 0.505 64 S N 0.215 115.893 115.700 -0.035 0.000 2.433 64 S HA 0.250 4.720 4.470 -0.000 0.000 0.310 64 S C 1.226 175.921 174.600 0.157 0.000 1.097 64 S CA -0.515 57.749 58.200 0.106 0.000 1.103 64 S CB 1.047 64.401 63.200 0.256 0.000 0.992 64 S HN 0.042 nan 8.310 nan 0.000 0.469 65 S N 3.077 118.861 115.700 0.138 0.000 2.527 65 S HA -0.029 4.441 4.470 -0.000 0.000 0.222 65 S C 1.350 176.049 174.600 0.164 0.000 0.985 65 S CA 0.586 58.867 58.200 0.135 0.000 0.921 65 S CB -0.262 62.993 63.200 0.091 0.000 0.772 65 S HN 0.793 nan 8.310 nan 0.000 0.529 66 S N -0.211 115.607 115.700 0.197 0.000 2.556 66 S HA 0.235 4.705 4.470 -0.000 0.000 0.216 66 S C 0.163 174.914 174.600 0.251 0.000 0.970 66 S CA -0.849 57.462 58.200 0.185 0.000 0.912 66 S CB -0.847 62.445 63.200 0.154 0.000 0.790 66 S HN 0.609 nan 8.310 nan 0.000 0.504 67 Y N 3.204 123.619 120.300 0.191 0.000 2.497 67 Y HA 0.384 4.934 4.550 0.000 0.000 0.334 67 Y C -0.204 175.800 175.900 0.174 0.000 1.199 67 Y CA 0.016 58.259 58.100 0.237 0.000 1.425 67 Y CB 0.487 39.125 38.460 0.297 0.000 1.291 67 Y HN -0.081 nan 8.280 nan 0.000 0.562 68 K N 6.201 126.252 120.400 -0.582 0.000 2.545 68 K HA 0.114 4.434 4.320 -0.000 0.000 0.252 68 K C -0.925 175.153 176.600 -0.870 0.000 0.948 68 K CA -0.701 55.253 56.287 -0.555 0.000 0.827 68 K CB 1.030 33.406 32.500 -0.208 0.000 1.128 68 K HN 0.854 nan 8.250 nan 0.000 0.429 69 H N 3.014 121.598 119.070 -0.810 0.000 2.771 69 H HA 0.113 4.669 4.556 -0.000 0.000 0.364 69 H C -0.373 174.855 175.328 -0.168 0.000 1.133 69 H CA 1.134 56.947 56.048 -0.390 0.000 1.423 69 H CB 1.120 30.848 29.762 -0.056 0.000 1.425 69 H HN 0.724 nan 8.280 nan 0.000 0.606 70 N N 1.523 119.655 118.700 -0.947 0.000 2.919 70 N HA -0.010 4.730 4.740 -0.000 0.000 0.263 70 N C 1.059 176.146 175.510 -0.705 0.000 0.913 70 N CA 0.906 53.608 53.050 -0.581 0.000 1.085 70 N CB 0.175 38.490 38.487 -0.287 0.000 1.553 70 N HN 0.832 nan 8.380 nan 0.000 0.932 71 G N 0.850 109.357 108.800 -0.487 0.000 2.179 71 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 71 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 71 G C -0.031 174.857 174.900 -0.020 0.000 0.977 71 G CA 0.872 45.859 45.100 -0.188 0.000 0.641 71 G HN 0.483 nan 8.290 nan 0.000 0.533 72 T N 2.081 116.618 114.554 -0.028 0.000 2.916 72 T HA 0.401 4.751 4.350 -0.000 0.000 0.303 72 T C 0.538 175.263 174.700 0.041 0.000 1.025 72 T CA 0.275 62.373 62.100 -0.003 0.000 1.142 72 T CB 1.023 69.875 68.868 -0.027 0.000 0.947 72 T HN 0.447 nan 8.240 nan 0.000 0.544 73 E N 2.210 122.431 120.200 0.035 0.000 2.349 73 E HA 0.585 4.935 4.350 -0.000 0.000 0.265 73 E C -0.103 176.496 176.600 -0.001 0.000 1.064 73 E CA -0.579 55.847 56.400 0.044 0.000 0.886 73 E CB 0.873 30.591 29.700 0.030 0.000 1.036 73 E HN 0.532 nan 8.360 nan 0.000 0.413 74 L N -1.871 119.338 121.223 -0.024 0.000 2.622 74 L HA 0.661 5.001 4.340 -0.000 0.000 0.258 74 L C -1.042 175.772 176.870 -0.093 0.000 0.996 74 L CA -0.884 53.920 54.840 -0.058 0.000 0.858 74 L CB 2.427 44.445 42.059 -0.068 0.000 1.449 74 L HN 0.275 nan 8.230 nan 0.000 0.411 75 T N 2.756 117.249 114.554 -0.102 0.000 2.848 75 T HA 0.710 5.060 4.350 -0.000 0.000 0.285 75 T C -1.058 173.546 174.700 -0.159 0.000 0.995 75 T CA -0.400 61.621 62.100 -0.131 0.000 0.970 75 T CB 1.715 70.528 68.868 -0.092 0.000 0.976 75 T HN 0.359 nan 8.240 nan 0.000 0.441 76 L N 3.466 124.558 121.223 -0.219 0.000 2.305 76 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 76 L C 0.284 176.959 176.870 -0.324 0.000 1.013 76 L CA -0.413 54.249 54.840 -0.298 0.000 0.819 76 L CB 1.161 43.038 42.059 -0.304 0.000 1.227 76 L HN 0.464 nan 8.230 nan 0.000 0.417 77 R N 3.776 124.057 120.500 -0.364 0.000 2.288 77 R HA 0.516 4.856 4.340 -0.000 0.000 0.326 77 R C -1.182 174.929 176.300 -0.315 0.000 0.959 77 R CA -0.549 55.414 56.100 -0.229 0.000 0.834 77 R CB 1.183 31.418 30.300 -0.109 0.000 1.157 77 R HN 0.381 nan 8.270 nan 0.000 0.470 78 Y N -0.292 120.061 120.300 0.088 0.000 2.568 78 Y HA 0.086 4.636 4.550 -0.000 0.000 0.327 78 Y C 1.856 177.803 175.900 0.079 0.000 1.163 78 Y CA -0.510 57.653 58.100 0.105 0.000 1.219 78 Y CB 1.430 39.989 38.460 0.165 0.000 1.308 78 Y HN 0.591 nan 8.280 nan 0.000 0.503 79 S N -1.495 114.344 115.700 0.232 0.000 2.419 79 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 79 S C 1.229 175.901 174.600 0.119 0.000 1.016 79 S CA 1.583 59.869 58.200 0.143 0.000 0.974 79 S CB -0.871 62.406 63.200 0.127 0.000 0.786 79 S HN 0.846 nan 8.310 nan 0.000 0.492 80 T N -2.755 111.875 114.554 0.126 0.000 3.085 80 T HA 0.625 4.975 4.350 -0.000 0.000 0.264 80 T C 0.572 175.276 174.700 0.006 0.000 1.019 80 T CA 0.082 62.204 62.100 0.037 0.000 0.910 80 T CB 0.498 69.358 68.868 -0.015 0.000 1.059 80 T HN 0.801 nan 8.240 nan 0.000 0.542 81 G N -0.177 108.695 108.800 0.120 0.000 2.328 81 G HA2 0.484 4.444 3.960 -0.000 0.000 0.295 81 G HA3 0.484 4.444 3.960 -0.000 0.000 0.295 81 G C -1.603 173.492 174.900 0.326 0.000 1.413 81 G CA -0.657 44.534 45.100 0.152 0.000 0.817 81 G HN 0.201 nan 8.290 nan 0.000 0.546 82 T N -0.403 114.349 114.554 0.330 0.000 2.909 82 T HA 0.772 5.122 4.350 -0.000 0.000 0.299 82 T C -0.366 174.385 174.700 0.086 0.000 1.073 82 T CA -0.228 61.997 62.100 0.208 0.000 0.999 82 T CB 1.730 70.647 68.868 0.082 0.000 1.098 82 T HN 1.686 nan 8.240 nan 0.000 0.477 83 V N -0.804 119.024 119.914 -0.143 0.000 2.925 83 V HA 0.987 5.107 4.120 -0.000 0.000 0.311 83 V C -0.518 175.348 176.094 -0.381 0.000 1.104 83 V CA -0.751 61.278 62.300 -0.452 0.000 0.954 83 V CB 1.926 33.133 31.823 -1.028 0.000 1.022 83 V HN 0.854 nan 8.190 nan 0.000 0.427 84 S N 1.058 116.539 115.700 -0.365 0.000 2.569 84 S HA 1.018 5.488 4.470 -0.000 0.000 0.280 84 S C -0.074 174.386 174.600 -0.234 0.000 1.111 84 S CA 0.458 58.510 58.200 -0.246 0.000 0.887 84 S CB 1.676 64.790 63.200 -0.143 0.000 1.095 84 S HN 2.191 nan 8.310 nan 0.000 0.476 85 G N 1.792 110.505 108.800 -0.144 0.000 2.485 85 G HA2 0.489 4.449 3.960 -0.000 0.000 0.182 85 G HA3 0.489 4.449 3.960 -0.000 0.000 0.182 85 G C -1.816 173.119 174.900 0.059 0.000 1.172 85 G CA -0.046 45.016 45.100 -0.063 0.000 0.996 85 G HN 1.248 nan 8.290 nan 0.000 0.496 86 F N -0.636 119.256 119.950 -0.097 0.000 2.626 86 F HA 0.850 5.377 4.527 -0.000 0.000 0.311 86 F C -0.660 175.047 175.800 -0.154 0.000 1.088 86 F CA -1.603 56.335 58.000 -0.104 0.000 0.949 86 F CB 1.083 40.038 39.000 -0.074 0.000 1.322 86 F HN 0.444 nan 8.300 nan 0.000 0.461 87 L N 2.248 123.446 121.223 -0.042 0.000 2.417 87 L HA 0.618 4.958 4.340 -0.000 0.000 0.268 87 L C 0.020 176.746 176.870 -0.239 0.000 1.158 87 L CA -0.121 54.591 54.840 -0.213 0.000 0.819 87 L CB 1.280 43.250 42.059 -0.148 0.000 1.112 87 L HN 0.828 nan 8.230 nan 0.000 0.458 88 S N 0.916 116.300 115.700 -0.526 0.000 2.638 88 S HA 0.460 4.930 4.470 -0.000 0.000 0.274 88 S C -1.316 172.934 174.600 -0.583 0.000 1.157 88 S CA -0.720 57.189 58.200 -0.484 0.000 0.826 88 S CB 2.497 65.445 63.200 -0.421 0.000 1.139 88 S HN 0.589 nan 8.310 nan 0.000 0.474 89 Q N 0.870 120.500 119.800 -0.283 0.000 2.372 89 Q HA 0.628 4.968 4.340 -0.000 0.000 0.273 89 Q C -2.089 174.020 176.000 0.182 0.000 1.078 89 Q CA -0.464 55.312 55.803 -0.044 0.000 0.806 89 Q CB 1.787 30.480 28.738 -0.074 0.000 1.332 89 Q HN 0.686 nan 8.270 nan 0.000 0.435 90 D N 1.504 122.093 120.400 0.315 0.000 2.738 90 D HA 0.271 4.911 4.640 -0.000 0.000 0.308 90 D C -1.185 175.195 176.300 0.134 0.000 1.311 90 D CA -0.515 53.647 54.000 0.270 0.000 0.799 90 D CB 1.288 42.319 40.800 0.384 0.000 1.332 90 D HN 0.676 nan 8.370 nan 0.000 0.441 91 I N -0.079 120.552 120.570 0.101 0.000 2.371 91 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 91 I C -0.389 175.724 176.117 -0.007 0.000 1.028 91 I CA -0.334 60.994 61.300 0.047 0.000 1.345 91 I CB 0.592 38.628 38.000 0.060 0.000 1.407 91 I HN 0.177 nan 8.210 nan 0.000 0.501 92 I N 5.655 126.200 120.570 -0.041 0.000 2.493 92 I HA 0.345 4.515 4.170 -0.000 0.000 0.298 92 I C -0.116 175.986 176.117 -0.024 0.000 0.998 92 I CA -0.490 60.762 61.300 -0.080 0.000 1.137 92 I CB 2.239 40.152 38.000 -0.144 0.000 1.310 92 I HN 0.644 nan 8.210 nan 0.000 0.445 93 T N 5.389 119.940 114.554 -0.006 0.000 2.758 93 T HA 0.521 4.871 4.350 -0.000 0.000 0.285 93 T C -0.399 174.322 174.700 0.034 0.000 0.981 93 T CA -0.509 61.602 62.100 0.018 0.000 0.965 93 T CB 1.477 70.363 68.868 0.030 0.000 0.927 93 T HN 0.220 nan 8.240 nan 0.000 0.448 94 V N 2.168 122.106 119.914 0.040 0.000 2.447 94 V HA 0.624 4.744 4.120 -0.000 0.000 0.292 94 V C 0.921 177.037 176.094 0.036 0.000 1.021 94 V CA -0.833 61.508 62.300 0.068 0.000 0.850 94 V CB 1.167 33.050 31.823 0.100 0.000 1.005 94 V HN 1.184 nan 8.190 nan 0.000 0.426 95 G N 3.381 112.197 108.800 0.026 0.000 2.395 95 G HA2 0.074 4.034 3.960 -0.000 0.000 0.300 95 G HA3 0.074 4.034 3.960 -0.000 0.000 0.300 95 G C 1.283 176.189 174.900 0.010 0.000 0.998 95 G CA 1.105 46.208 45.100 0.004 0.000 1.046 95 G HN 2.360 nan 8.290 nan 0.000 0.513 96 G N -1.531 107.279 108.800 0.017 0.000 2.253 96 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.251 96 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.251 96 G C 0.540 175.448 174.900 0.013 0.000 0.998 96 G CA 0.406 45.515 45.100 0.015 0.000 0.621 96 G HN 1.256 nan 8.290 nan 0.000 0.524 97 I N 1.891 122.468 120.570 0.012 0.000 2.428 97 I HA 0.443 4.613 4.170 -0.000 0.000 0.289 97 I C 0.171 176.293 176.117 0.008 0.000 1.019 97 I CA -0.117 61.187 61.300 0.007 0.000 1.351 97 I CB 1.610 39.610 38.000 0.001 0.000 1.412 97 I HN 0.015 nan 8.210 nan 0.000 0.513 98 T N 6.065 120.622 114.554 0.005 0.000 2.792 98 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 98 T C -0.576 174.124 174.700 0.001 0.000 0.990 98 T CA -0.513 61.591 62.100 0.007 0.000 0.960 98 T CB 1.398 70.274 68.868 0.013 0.000 0.939 98 T HN 0.431 nan 8.240 nan 0.000 0.439 99 V N 0.904 120.818 119.914 -0.001 0.000 2.760 99 V HA 0.685 4.805 4.120 -0.000 0.000 0.309 99 V C -0.048 176.049 176.094 0.004 0.000 1.077 99 V CA -0.925 61.372 62.300 -0.004 0.000 0.910 99 V CB 1.703 33.517 31.823 -0.014 0.000 1.008 99 V HN 0.720 nan 8.190 nan 0.000 0.424 100 T N 4.257 118.818 114.554 0.012 0.000 2.851 100 T HA 0.532 4.882 4.350 -0.000 0.000 0.298 100 T C -0.319 174.399 174.700 0.029 0.000 0.977 100 T CA 0.386 62.501 62.100 0.026 0.000 1.126 100 T CB 0.838 69.720 68.868 0.025 0.000 0.916 100 T HN 1.000 nan 8.240 nan 0.000 0.529 101 Q N 2.637 122.470 119.800 0.056 0.000 2.377 101 Q HA 0.478 4.818 4.340 -0.000 0.000 0.279 101 Q C -1.360 174.738 176.000 0.164 0.000 1.049 101 Q CA -0.706 55.143 55.803 0.075 0.000 0.825 101 Q CB 1.356 30.118 28.738 0.039 0.000 1.401 101 Q HN 0.452 nan 8.270 nan 0.000 0.404 102 M N 4.412 124.075 119.600 0.105 0.000 2.188 102 M HA 0.479 4.959 4.480 -0.000 0.000 0.357 102 M C -0.964 175.406 176.300 0.118 0.000 1.204 102 M CA -0.240 55.087 55.300 0.045 0.000 1.095 102 M CB 0.149 32.734 32.600 -0.026 0.000 1.604 102 M HN 0.704 nan 8.290 nan 0.000 0.464 103 F N -0.161 119.719 119.950 -0.117 0.000 2.685 103 F HA 0.871 5.398 4.527 -0.000 0.000 0.315 103 F C -0.117 175.597 175.800 -0.142 0.000 1.126 103 F CA -1.569 56.353 58.000 -0.130 0.000 0.950 103 F CB 0.817 39.696 39.000 -0.202 0.000 1.360 103 F HN 0.515 nan 8.300 nan 0.000 0.469 104 G N 0.464 109.261 108.800 -0.004 0.000 2.338 104 G HA2 0.476 4.436 3.960 -0.000 0.000 0.298 104 G HA3 0.476 4.436 3.960 -0.000 0.000 0.298 104 G C -1.277 173.527 174.900 -0.159 0.000 1.140 104 G CA -0.601 44.405 45.100 -0.157 0.000 0.860 104 G HN 0.671 nan 8.290 nan 0.000 0.470 105 E N 1.725 121.612 120.200 -0.522 0.000 2.046 105 E HA 0.224 4.574 4.350 -0.000 0.000 0.279 105 E C -0.384 175.940 176.600 -0.459 0.000 0.989 105 E CA -0.403 55.702 56.400 -0.491 0.000 0.798 105 E CB 1.953 31.102 29.700 -0.918 0.000 1.086 105 E HN 0.179 nan 8.360 nan 0.000 0.399 106 V N 3.455 123.240 119.914 -0.215 0.000 2.488 106 V HA 0.015 4.135 4.120 -0.000 0.000 0.277 106 V C 1.309 177.283 176.094 -0.201 0.000 1.046 106 V CA 0.437 62.568 62.300 -0.281 0.000 0.986 106 V CB 1.119 32.685 31.823 -0.429 0.000 0.989 106 V HN 0.822 nan 8.190 nan 0.000 0.475 107 T N 0.585 115.027 114.554 -0.187 0.000 3.010 107 T HA 0.313 4.663 4.350 -0.000 0.000 0.257 107 T C 0.281 174.775 174.700 -0.344 0.000 1.020 107 T CA -0.170 61.864 62.100 -0.110 0.000 0.938 107 T CB 0.131 69.047 68.868 0.079 0.000 1.049 107 T HN 0.643 nan 8.240 nan 0.000 0.522 108 E N 1.195 121.071 120.200 -0.539 0.000 2.316 108 E HA 0.448 4.798 4.350 -0.000 0.000 0.254 108 E C -1.564 174.552 176.600 -0.807 0.000 0.902 108 E CA -0.194 55.624 56.400 -0.969 0.000 0.801 108 E CB 1.944 31.408 29.700 -0.392 0.000 1.270 108 E HN 0.264 nan 8.360 nan 0.000 0.414 109 M N 4.877 123.909 119.600 -0.947 0.000 1.980 109 M HA 0.307 4.787 4.480 -0.000 0.000 0.282 109 M C -2.672 173.628 176.300 -0.000 0.000 0.878 109 M CA -2.060 52.963 55.300 -0.462 0.000 0.900 109 M CB 1.315 33.656 32.600 -0.433 0.000 1.577 109 M HN 0.097 nan 8.290 nan 0.000 0.396 110 P HA 0.004 nan 4.420 nan 0.000 0.262 110 P C 0.338 177.818 177.300 0.301 0.000 1.182 110 P CA 0.404 63.696 63.100 0.320 0.000 0.761 110 P CB 0.673 32.528 31.700 0.258 0.000 0.795 111 A N 4.601 127.551 122.820 0.217 0.000 1.927 111 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 111 A C 1.017 178.634 177.584 0.056 0.000 1.185 111 A CA 1.549 53.660 52.037 0.124 0.000 0.639 111 A CB -0.850 18.190 19.000 0.068 0.000 0.820 111 A HN 0.512 nan 8.150 nan 0.000 0.451 112 L N -0.064 121.180 121.223 0.035 0.000 2.287 112 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 112 L C -1.666 175.149 176.870 -0.093 0.000 1.022 112 L CA -1.202 53.608 54.840 -0.049 0.000 0.814 112 L CB 1.821 43.863 42.059 -0.029 0.000 1.217 112 L HN 0.114 nan 8.230 nan 0.000 0.420 113 P HA 0.112 nan 4.420 nan 0.000 0.274 113 P C 1.057 178.097 177.300 -0.433 0.000 1.352 113 P CA 0.146 63.027 63.100 -0.364 0.000 0.947 113 P CB 0.200 31.646 31.700 -0.423 0.000 1.437 114 F N -0.481 119.445 119.950 -0.040 0.000 2.546 114 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 114 F C 2.336 178.126 175.800 -0.016 0.000 1.120 114 F CA 0.670 58.622 58.000 -0.080 0.000 1.456 114 F CB -0.514 38.431 39.000 -0.090 0.000 1.088 114 F HN -0.147 nan 8.300 nan 0.000 0.572 115 M N -0.526 119.118 119.600 0.073 0.000 2.394 115 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 115 M C 1.753 178.018 176.300 -0.058 0.000 1.073 115 M CA 1.247 56.545 55.300 -0.003 0.000 1.111 115 M CB -0.735 31.800 32.600 -0.108 0.000 1.401 115 M HN 0.220 nan 8.290 nan 0.000 0.448 116 L N -0.597 120.583 121.223 -0.071 0.000 2.592 116 L HA 0.188 4.528 4.340 -0.000 0.000 0.227 116 L C 0.875 177.697 176.870 -0.079 0.000 1.127 116 L CA -0.493 54.307 54.840 -0.066 0.000 0.884 116 L CB -0.383 41.636 42.059 -0.067 0.000 1.065 116 L HN 0.023 nan 8.230 nan 0.000 0.457 117 A N 0.011 122.737 122.820 -0.156 0.000 2.320 117 A HA 0.201 4.521 4.320 -0.000 0.000 0.287 117 A C 1.048 178.440 177.584 -0.320 0.000 1.181 117 A CA -0.364 51.430 52.037 -0.406 0.000 0.831 117 A CB 0.588 19.029 19.000 -0.933 0.000 1.102 117 A HN 0.087 nan 8.150 nan 0.000 0.513 118 E N 1.524 121.496 120.200 -0.380 0.000 2.216 118 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 118 E C 0.164 176.478 176.600 -0.476 0.000 0.988 118 E CA 0.567 56.697 56.400 -0.451 0.000 0.834 118 E CB -0.063 29.288 29.700 -0.582 0.000 0.772 118 E HN 0.748 nan 8.360 nan 0.000 0.479 119 F N -0.192 119.496 119.950 -0.437 0.000 2.370 119 F HA 0.313 4.840 4.527 0.000 0.000 0.319 119 F C 1.064 176.770 175.800 -0.156 0.000 1.129 119 F CA -0.769 56.942 58.000 -0.482 0.000 1.109 119 F CB 0.480 39.240 39.000 -0.400 0.000 1.262 119 F HN -0.327 nan 8.300 nan 0.000 0.534 120 D N 0.171 120.592 120.400 0.034 0.000 2.338 120 D HA 0.216 4.856 4.640 -0.000 0.000 0.224 120 D C 0.881 177.047 176.300 -0.224 0.000 0.967 120 D CA 1.006 54.987 54.000 -0.031 0.000 0.896 120 D CB 0.403 41.335 40.800 0.220 0.000 1.028 120 D HN 0.727 nan 8.370 nan 0.000 0.493 121 G N -0.084 108.537 108.800 -0.299 0.000 3.135 121 G HA2 0.545 4.505 3.960 -0.000 0.000 0.278 121 G HA3 0.545 4.505 3.960 -0.000 0.000 0.278 121 G C -1.409 172.915 174.900 -0.960 0.000 1.302 121 G CA -0.303 44.163 45.100 -1.057 0.000 0.880 121 G HN -0.029 nan 8.290 nan 0.000 0.574 122 V N -0.637 118.459 119.914 -1.362 0.000 2.841 122 V HA 0.583 4.703 4.120 -0.000 0.000 0.310 122 V C -0.786 174.917 176.094 -0.651 0.000 1.090 122 V CA -0.650 61.125 62.300 -0.874 0.000 0.930 122 V CB 2.049 33.490 31.823 -0.637 0.000 1.014 122 V HN 0.534 nan 8.190 nan 0.000 0.425 123 V N 2.847 122.429 119.914 -0.553 0.000 2.305 123 V HA 0.535 4.655 4.120 -0.000 0.000 0.275 123 V C 0.808 176.755 176.094 -0.245 0.000 1.020 123 V CA -0.410 61.627 62.300 -0.439 0.000 0.811 123 V CB 1.413 32.818 31.823 -0.696 0.000 1.031 123 V HN 1.033 nan 8.190 nan 0.000 0.439 124 G N 4.953 113.693 108.800 -0.099 0.000 2.340 124 G HA2 0.306 4.266 3.960 -0.000 0.000 0.245 124 G HA3 0.306 4.266 3.960 -0.000 0.000 0.245 124 G C 0.545 175.421 174.900 -0.040 0.000 1.294 124 G CA -0.251 44.841 45.100 -0.014 0.000 0.896 124 G HN 0.521 nan 8.290 nan 0.000 0.522 125 M N 2.633 122.198 119.600 -0.060 0.000 2.346 125 M HA 0.195 4.675 4.480 -0.000 0.000 0.280 125 M C 1.354 177.688 176.300 0.058 0.000 1.075 125 M CA -0.671 54.529 55.300 -0.167 0.000 0.989 125 M CB 0.240 32.581 32.600 -0.432 0.000 1.447 125 M HN 0.538 nan 8.290 nan 0.000 0.511 126 G N 0.076 108.954 108.800 0.130 0.000 2.553 126 G HA2 0.437 4.397 3.960 -0.000 0.000 0.278 126 G HA3 0.437 4.397 3.960 -0.000 0.000 0.278 126 G C -0.657 174.221 174.900 -0.037 0.000 1.349 126 G CA -0.487 44.721 45.100 0.181 0.000 1.037 126 G HN 0.141 nan 8.290 nan 0.000 0.508 127 F N -0.942 118.991 119.950 -0.028 0.000 2.382 127 F HA 0.302 4.829 4.527 -0.000 0.000 0.331 127 F C 1.666 177.462 175.800 -0.006 0.000 1.121 127 F CA -0.603 57.369 58.000 -0.047 0.000 1.183 127 F CB 1.337 40.234 39.000 -0.173 0.000 1.207 127 F HN 0.305 nan 8.300 nan 0.000 0.555 128 I N 0.838 121.520 120.570 0.187 0.000 2.423 128 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 128 I C 1.684 177.852 176.117 0.085 0.000 1.151 128 I CA 1.413 62.779 61.300 0.110 0.000 1.421 128 I CB -0.061 37.992 38.000 0.087 0.000 1.079 128 I HN 0.687 nan 8.210 nan 0.000 0.431 129 E N 0.520 120.775 120.200 0.092 0.000 2.219 129 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 129 E C 1.721 178.337 176.600 0.028 0.000 0.998 129 E CA 1.083 57.502 56.400 0.032 0.000 0.818 129 E CB -0.047 29.640 29.700 -0.021 0.000 0.741 129 E HN 0.520 nan 8.360 nan 0.000 0.477 130 Q N -0.765 119.070 119.800 0.058 0.000 2.282 130 Q HA 0.294 4.634 4.340 -0.000 0.000 0.206 130 Q C -0.209 175.813 176.000 0.036 0.000 0.878 130 Q CA 0.148 55.977 55.803 0.043 0.000 0.944 130 Q CB 0.737 29.516 28.738 0.067 0.000 1.100 130 Q HN 0.157 nan 8.270 nan 0.000 0.509 131 A N 1.669 124.514 122.820 0.041 0.000 2.451 131 A HA 0.261 4.581 4.320 -0.000 0.000 0.266 131 A C 0.241 177.829 177.584 0.008 0.000 1.119 131 A CA -0.351 51.704 52.037 0.031 0.000 0.786 131 A CB 0.068 19.091 19.000 0.038 0.000 1.061 131 A HN 0.097 nan 8.150 nan 0.000 0.503 132 I N 2.014 122.580 120.570 -0.007 0.000 2.692 132 I HA 0.225 4.395 4.170 -0.000 0.000 0.284 132 I C 1.576 177.682 176.117 -0.019 0.000 1.159 132 I CA 1.600 62.886 61.300 -0.024 0.000 1.423 132 I CB -0.163 37.808 38.000 -0.049 0.000 1.380 132 I HN 1.118 nan 8.210 nan 0.000 0.580 133 G N 5.988 114.776 108.800 -0.021 0.000 2.166 133 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.260 133 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.260 133 G C 0.838 175.730 174.900 -0.013 0.000 0.986 133 G CA 0.423 45.511 45.100 -0.020 0.000 0.683 133 G HN 0.769 nan 8.290 nan 0.000 0.527 134 R N -2.633 117.863 120.500 -0.005 0.000 3.502 134 R HA -0.184 4.156 4.340 -0.000 0.000 0.266 134 R C 0.549 176.852 176.300 0.005 0.000 1.077 134 R CA 0.812 56.913 56.100 0.003 0.000 0.718 134 R CB -2.332 27.968 30.300 -0.000 0.000 1.120 134 R HN 0.573 nan 8.270 nan 0.000 0.457 135 V N 1.211 121.128 119.914 0.005 0.000 2.614 135 V HA 0.042 4.162 4.120 -0.000 0.000 0.291 135 V C 1.271 177.378 176.094 0.021 0.000 1.049 135 V CA 0.087 62.391 62.300 0.006 0.000 1.038 135 V CB 1.689 33.512 31.823 0.001 0.000 0.980 135 V HN 0.179 nan 8.190 nan 0.000 0.481 136 T N 8.164 122.731 114.554 0.021 0.000 2.829 136 T HA 0.132 4.482 4.350 -0.000 0.000 0.293 136 T C -2.235 172.489 174.700 0.039 0.000 0.970 136 T CA -0.384 61.735 62.100 0.031 0.000 1.168 136 T CB 0.375 69.257 68.868 0.024 0.000 0.911 136 T HN 0.512 nan 8.240 nan 0.000 0.535 137 P HA 0.146 nan 4.420 nan 0.000 0.267 137 P C 1.178 178.513 177.300 0.059 0.000 1.200 137 P CA -0.324 62.811 63.100 0.059 0.000 0.772 137 P CB 0.554 32.298 31.700 0.075 0.000 0.855 138 I N 2.076 122.675 120.570 0.049 0.000 2.208 138 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 138 I C 1.820 177.975 176.117 0.064 0.000 1.097 138 I CA 1.479 62.803 61.300 0.040 0.000 1.363 138 I CB -0.172 37.839 38.000 0.018 0.000 1.051 138 I HN 0.291 nan 8.210 nan 0.000 0.413 139 F N 1.736 121.654 119.950 -0.055 0.000 2.134 139 F HA -0.302 4.225 4.527 -0.000 0.000 0.299 139 F C 2.053 177.858 175.800 0.010 0.000 1.097 139 F CA 1.942 59.915 58.000 -0.044 0.000 1.264 139 F CB -0.208 38.736 39.000 -0.093 0.000 1.001 139 F HN 0.160 nan 8.300 nan 0.000 0.479 140 D N 0.092 120.547 120.400 0.091 0.000 2.104 140 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 140 D C 1.835 178.101 176.300 -0.057 0.000 0.994 140 D CA 1.634 55.648 54.000 0.023 0.000 0.830 140 D CB -0.741 40.102 40.800 0.071 0.000 0.959 140 D HN 0.446 nan 8.370 nan 0.000 0.452 141 N N -0.096 118.581 118.700 -0.038 0.000 2.223 141 N HA -0.048 4.692 4.740 -0.000 0.000 0.185 141 N C 1.851 177.308 175.510 -0.089 0.000 1.016 141 N CA 0.264 53.287 53.050 -0.045 0.000 0.863 141 N CB 0.128 38.605 38.487 -0.017 0.000 0.983 141 N HN 0.154 nan 8.380 nan 0.000 0.429 142 I N 0.744 121.221 120.570 -0.155 0.000 2.439 142 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 142 I C 1.904 177.877 176.117 -0.239 0.000 1.139 142 I CA 0.790 61.975 61.300 -0.192 0.000 1.438 142 I CB -0.054 37.801 38.000 -0.241 0.000 1.085 142 I HN 0.159 nan 8.210 nan 0.000 0.427 143 I N 0.199 120.570 120.570 -0.331 0.000 2.315 143 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 143 I C 2.286 178.332 176.117 -0.119 0.000 1.117 143 I CA 1.106 62.252 61.300 -0.258 0.000 1.404 143 I CB -0.192 37.657 38.000 -0.252 0.000 1.071 143 I HN 0.110 nan 8.210 nan 0.000 0.419 144 S N 0.268 115.914 115.700 -0.089 0.000 2.537 144 S HA -0.150 4.320 4.470 -0.000 0.000 0.240 144 S C 1.633 176.209 174.600 -0.041 0.000 0.981 144 S CA 0.820 58.992 58.200 -0.047 0.000 0.948 144 S CB -0.236 62.946 63.200 -0.031 0.000 0.759 144 S HN 0.515 nan 8.310 nan 0.000 0.531 145 Q N 0.221 119.988 119.800 -0.055 0.000 2.425 145 Q HA 0.185 4.525 4.340 -0.000 0.000 0.204 145 Q C 1.123 177.104 176.000 -0.033 0.000 0.933 145 Q CA 0.134 55.914 55.803 -0.040 0.000 0.939 145 Q CB 0.111 28.823 28.738 -0.044 0.000 1.044 145 Q HN 0.543 nan 8.270 nan 0.000 0.513 146 G N 1.713 110.490 108.800 -0.038 0.000 2.393 146 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.299 146 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.299 146 G C 0.603 175.491 174.900 -0.019 0.000 0.990 146 G CA 0.647 45.732 45.100 -0.024 0.000 1.118 146 G HN 0.394 nan 8.290 nan 0.000 0.513 147 V N -3.192 116.706 119.914 -0.027 0.000 3.371 147 V HA 0.477 4.597 4.120 -0.000 0.000 0.246 147 V C 1.420 177.510 176.094 -0.006 0.000 1.303 147 V CA 0.180 62.472 62.300 -0.015 0.000 1.156 147 V CB -0.145 31.668 31.823 -0.017 0.000 0.929 147 V HN 0.328 nan 8.190 nan 0.000 0.459 148 L N 1.500 122.715 121.223 -0.014 0.000 2.416 148 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 148 L C 1.628 178.518 176.870 0.032 0.000 1.161 148 L CA -0.231 54.618 54.840 0.015 0.000 0.845 148 L CB 0.636 42.702 42.059 0.013 0.000 1.119 148 L HN 0.100 nan 8.230 nan 0.000 0.464 149 K N 1.289 121.717 120.400 0.048 0.000 2.097 149 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 149 K C -0.004 176.631 176.600 0.058 0.000 1.049 149 K CA 1.339 57.655 56.287 0.048 0.000 0.933 149 K CB 0.139 32.670 32.500 0.052 0.000 0.717 149 K HN 0.574 nan 8.250 nan 0.000 0.442 150 E N -1.093 119.157 120.200 0.085 0.000 2.393 150 E HA 0.123 4.473 4.350 -0.000 0.000 0.273 150 E C -1.268 175.429 176.600 0.162 0.000 0.918 150 E CA -0.511 55.949 56.400 0.101 0.000 0.773 150 E CB 1.678 31.434 29.700 0.093 0.000 1.275 150 E HN -0.122 nan 8.360 nan 0.000 0.451 151 D N 1.607 122.109 120.400 0.170 0.000 3.032 151 D HA 0.131 4.771 4.640 -0.000 0.000 0.241 151 D C -0.937 175.586 176.300 0.371 0.000 1.196 151 D CA 0.146 54.313 54.000 0.277 0.000 0.927 151 D CB 0.051 40.975 40.800 0.207 0.000 1.129 151 D HN 0.227 nan 8.370 nan 0.000 0.458 152 V N -1.689 118.454 119.914 0.382 0.000 3.206 152 V HA 0.829 4.949 4.120 -0.000 0.000 0.305 152 V C -1.215 175.025 176.094 0.242 0.000 1.257 152 V CA -1.208 61.190 62.300 0.163 0.000 1.057 152 V CB 1.780 33.602 31.823 -0.003 0.000 1.075 152 V HN 0.027 nan 8.190 nan 0.000 0.443 153 F N -0.468 119.454 119.950 -0.047 0.000 2.608 153 F HA 0.948 5.475 4.527 -0.000 0.000 0.309 153 F C -0.540 175.279 175.800 0.031 0.000 1.103 153 F CA -0.683 57.290 58.000 -0.046 0.000 0.954 153 F CB 1.515 40.379 39.000 -0.227 0.000 1.267 153 F HN 0.567 nan 8.300 nan 0.000 0.444 154 S N 1.615 117.425 115.700 0.183 0.000 2.568 154 S HA 0.773 5.243 4.470 -0.000 0.000 0.293 154 S C -1.629 172.967 174.600 -0.007 0.000 1.089 154 S CA -0.582 57.671 58.200 0.090 0.000 0.945 154 S CB 1.703 64.974 63.200 0.119 0.000 1.077 154 S HN 0.489 nan 8.310 nan 0.000 0.485 155 F N 1.813 121.539 119.950 -0.374 0.000 2.520 155 F HA 0.530 5.057 4.527 -0.000 0.000 0.322 155 F C -0.675 174.748 175.800 -0.628 0.000 1.103 155 F CA -0.798 56.951 58.000 -0.418 0.000 0.926 155 F CB 1.443 40.195 39.000 -0.414 0.000 1.154 155 F HN 0.600 nan 8.300 nan 0.000 0.453 156 Y N 4.192 124.292 120.300 -0.334 0.000 2.329 156 Y HA 0.464 5.014 4.550 -0.000 0.000 0.328 156 Y C -1.967 173.932 175.900 -0.000 0.000 0.992 156 Y CA -1.484 56.518 58.100 -0.163 0.000 1.151 156 Y CB 0.802 39.249 38.460 -0.022 0.000 1.150 156 Y HN 0.575 nan 8.280 nan 0.000 0.450 157 Y N 6.302 126.158 120.300 -0.741 0.000 2.334 157 Y HA 0.273 4.823 4.550 0.000 0.000 0.336 157 Y C 0.293 175.714 175.900 -0.799 0.000 0.960 157 Y CA -1.053 56.566 58.100 -0.802 0.000 1.164 157 Y CB 1.415 39.295 38.460 -0.967 0.000 1.155 157 Y HN 0.684 nan 8.280 nan 0.000 0.478 158 N N 2.725 121.141 118.700 -0.473 0.000 2.408 158 N HA 0.269 5.009 4.740 -0.000 0.000 0.260 158 N C -0.559 174.963 175.510 0.019 0.000 1.242 158 N CA -0.665 52.226 53.050 -0.265 0.000 0.959 158 N CB 0.858 39.304 38.487 -0.069 0.000 1.201 158 N HN 0.603 nan 8.380 nan 0.000 0.511 159 R N 0.867 121.384 120.500 0.028 0.000 2.531 159 R HA 0.088 4.428 4.340 -0.000 0.000 0.273 159 R C -0.501 175.820 176.300 0.034 0.000 1.070 159 R CA -0.625 55.500 56.100 0.041 0.000 1.112 159 R CB 0.370 30.681 30.300 0.019 0.000 1.049 159 R HN 0.578 nan 8.270 nan 0.000 0.508 160 D N 0.033 120.443 120.400 0.016 0.000 2.390 160 D HA 0.071 4.711 4.640 -0.000 0.000 0.236 160 D C -0.097 176.209 176.300 0.010 0.000 1.189 160 D CA 0.726 54.722 54.000 -0.008 0.000 0.887 160 D CB 1.045 41.836 40.800 -0.016 0.000 1.198 160 D HN 0.363 nan 8.370 nan 0.000 0.444 161 S N 0.384 116.089 115.700 0.009 0.000 3.211 161 S HA 0.615 5.085 4.470 -0.000 0.000 0.320 161 S C -0.741 173.871 174.600 0.020 0.000 1.225 161 S CA 0.856 59.068 58.200 0.020 0.000 1.044 161 S CB -0.217 63.002 63.200 0.033 0.000 1.410 161 S HN 0.884 nan 8.310 nan 0.000 0.640 166 G N 0.482 109.305 108.800 0.039 0.000 2.422 166 G HA2 0.425 4.385 3.960 -0.000 0.000 0.218 166 G HA3 0.425 4.385 3.960 -0.000 0.000 0.218 166 G C 0.535 175.485 174.900 0.083 0.000 1.146 166 G CA 0.935 46.041 45.100 0.010 0.000 0.769 166 G HN 1.386 nan 8.290 nan 0.000 0.547 167 G N -2.153 106.702 108.800 0.091 0.000 2.441 167 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 167 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 167 G C -2.023 172.954 174.900 0.129 0.000 1.393 167 G CA -0.296 44.864 45.100 0.101 0.000 0.796 167 G HN 0.372 nan 8.290 nan 0.000 0.494 168 Q N -0.381 119.495 119.800 0.127 0.000 2.327 168 Q HA 0.537 4.877 4.340 -0.000 0.000 0.265 168 Q C -2.011 173.899 176.000 -0.149 0.000 0.993 168 Q CA -0.748 55.071 55.803 0.027 0.000 0.885 168 Q CB 2.566 31.372 28.738 0.113 0.000 1.379 168 Q HN 0.749 nan 8.270 nan 0.000 0.408 169 I N 3.834 124.199 120.570 -0.342 0.000 2.433 169 I HA 0.517 4.687 4.170 -0.000 0.000 0.292 169 I C -1.399 174.539 176.117 -0.298 0.000 1.001 169 I CA -0.874 60.070 61.300 -0.592 0.000 1.119 169 I CB 1.598 38.938 38.000 -1.100 0.000 1.289 169 I HN 0.443 nan 8.210 nan 0.000 0.438 170 V N 8.151 127.982 119.914 -0.137 0.000 2.384 170 V HA 0.330 4.450 4.120 -0.000 0.000 0.287 170 V C -0.327 175.817 176.094 0.082 0.000 1.020 170 V CA -0.689 61.619 62.300 0.013 0.000 0.850 170 V CB 1.403 33.305 31.823 0.132 0.000 0.987 170 V HN 0.453 nan 8.190 nan 0.000 0.436 171 L N 4.619 125.895 121.223 0.088 0.000 2.260 171 L HA 0.688 5.028 4.340 -0.000 0.000 0.289 171 L C 1.151 178.157 176.870 0.225 0.000 1.057 171 L CA 1.066 56.039 54.840 0.222 0.000 0.811 171 L CB 0.302 42.459 42.059 0.162 0.000 1.184 171 L HN 0.951 nan 8.230 nan 0.000 0.429 172 G N 2.053 111.043 108.800 0.317 0.000 2.176 172 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.232 172 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.232 172 G C 0.369 175.370 174.900 0.168 0.000 0.986 172 G CA 0.119 45.353 45.100 0.224 0.000 0.643 172 G HN 1.222 nan 8.290 nan 0.000 0.522 173 G N -1.587 107.313 108.800 0.167 0.000 2.450 173 G HA2 0.699 4.659 3.960 -0.000 0.000 0.273 173 G HA3 0.699 4.659 3.960 -0.000 0.000 0.273 173 G C -1.004 174.003 174.900 0.177 0.000 1.221 173 G CA 0.749 45.934 45.100 0.141 0.000 0.900 173 G HN 1.154 nan 8.290 nan 0.000 0.483 174 S N -0.427 115.408 115.700 0.225 0.000 2.599 174 S HA 0.623 5.093 4.470 -0.000 0.000 0.287 174 S C -1.865 172.938 174.600 0.337 0.000 1.105 174 S CA -0.494 57.930 58.200 0.374 0.000 0.899 174 S CB 2.092 65.550 63.200 0.429 0.000 1.100 174 S HN 0.643 nan 8.310 nan 0.000 0.482 175 D N 1.415 122.039 120.400 0.374 0.000 2.454 175 D HA 0.423 5.063 4.640 -0.000 0.000 0.225 175 D C -1.963 174.331 176.300 -0.010 0.000 1.081 175 D CA -2.281 51.826 54.000 0.178 0.000 0.864 175 D CB 1.481 42.415 40.800 0.223 0.000 1.040 175 D HN 0.009 nan 8.370 nan 0.000 0.517 176 P HA -0.176 nan 4.420 nan 0.000 0.220 176 P C 1.107 178.006 177.300 -0.670 0.000 1.144 176 P CA 0.940 63.667 63.100 -0.621 0.000 0.800 176 P CB 0.358 31.859 31.700 -0.331 0.000 0.772 177 Q N -1.035 118.482 119.800 -0.472 0.000 2.291 177 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 177 Q C 0.798 176.368 176.000 -0.716 0.000 0.976 177 Q CA 1.591 57.059 55.803 -0.558 0.000 0.875 177 Q CB -0.644 27.748 28.738 -0.577 0.000 0.927 177 Q HN 0.426 nan 8.270 nan 0.000 0.450 178 H N -1.420 117.407 119.070 -0.404 0.000 2.486 178 H HA 0.246 4.802 4.556 -0.000 0.000 0.284 178 H C -1.271 173.908 175.328 -0.248 0.000 1.103 178 H CA -0.215 55.583 56.048 -0.417 0.000 1.089 178 H CB 0.294 29.717 29.762 -0.566 0.000 1.603 178 H HN 0.208 nan 8.280 nan 0.000 0.557 179 Y N -1.509 118.588 120.300 -0.339 0.000 2.641 179 Y HA 0.418 4.968 4.550 -0.000 0.000 0.333 179 Y C -1.613 174.125 175.900 -0.270 0.000 1.174 179 Y CA -1.516 56.397 58.100 -0.311 0.000 1.057 179 Y CB 1.131 39.269 38.460 -0.538 0.000 1.322 179 Y HN 0.069 nan 8.280 nan 0.000 0.457 180 E N 1.389 121.543 120.200 -0.077 0.000 2.378 180 E HA 0.735 5.085 4.350 -0.000 0.000 0.265 180 E C 0.110 176.702 176.600 -0.014 0.000 0.932 180 E CA -1.143 55.183 56.400 -0.123 0.000 0.795 180 E CB 2.370 32.006 29.700 -0.108 0.000 1.296 180 E HN 1.531 nan 8.360 nan 0.000 0.438 181 G N 1.065 109.850 108.800 -0.025 0.000 2.697 181 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.240 181 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.240 181 G C -0.817 174.121 174.900 0.062 0.000 1.346 181 G CA -0.009 45.102 45.100 0.019 0.000 0.887 181 G HN 0.939 nan 8.290 nan 0.000 0.569 182 N N -1.307 117.455 118.700 0.102 0.000 2.402 182 N HA 0.736 5.476 4.740 -0.000 0.000 0.294 182 N C -0.219 175.365 175.510 0.124 0.000 1.203 182 N CA -1.043 52.080 53.050 0.122 0.000 0.838 182 N CB 0.840 39.426 38.487 0.166 0.000 1.306 182 N HN 0.490 nan 8.380 nan 0.000 0.510 183 F N -0.494 119.502 119.950 0.078 0.000 2.532 183 F HA 0.192 4.719 4.527 -0.000 0.000 0.323 183 F C 0.493 176.321 175.800 0.047 0.000 1.234 183 F CA 0.703 58.654 58.000 -0.081 0.000 1.323 183 F CB 0.374 39.069 39.000 -0.509 0.000 1.183 183 F HN 0.424 nan 8.300 nan 0.000 0.589 184 H N -0.261 118.785 119.070 -0.041 0.000 3.018 184 H HA 0.340 4.896 4.556 -0.000 0.000 0.334 184 H C -1.301 173.982 175.328 -0.075 0.000 0.983 184 H CA -0.848 55.236 56.048 0.061 0.000 1.363 184 H CB 0.601 30.467 29.762 0.174 0.000 1.668 184 H HN 0.301 nan 8.280 nan 0.000 0.513 185 Y N 2.335 122.716 120.300 0.137 0.000 2.432 185 Y HA 0.573 5.123 4.550 -0.000 0.000 0.322 185 Y C 0.278 176.211 175.900 0.054 0.000 1.246 185 Y CA -0.746 57.375 58.100 0.034 0.000 1.268 185 Y CB 1.203 39.643 38.460 -0.032 0.000 1.276 185 Y HN 0.386 nan 8.280 nan 0.000 0.499 186 I N 1.354 122.021 120.570 0.162 0.000 2.607 186 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 186 I C -1.099 175.066 176.117 0.081 0.000 1.129 186 I CA -0.731 60.636 61.300 0.111 0.000 1.042 186 I CB 1.962 40.014 38.000 0.088 0.000 1.242 186 I HN 0.623 nan 8.210 nan 0.000 0.421 187 N N 5.228 123.968 118.700 0.067 0.000 2.525 187 N HA 0.461 5.201 4.740 -0.000 0.000 0.271 187 N C -0.795 174.737 175.510 0.037 0.000 1.194 187 N CA -0.678 52.399 53.050 0.045 0.000 0.964 187 N CB 0.969 39.470 38.487 0.023 0.000 1.126 187 N HN 0.351 nan 8.380 nan 0.000 0.452 188 L N 2.279 123.519 121.223 0.029 0.000 2.426 188 L HA 0.090 4.430 4.340 -0.000 0.000 0.271 188 L C 1.659 178.510 176.870 -0.032 0.000 1.169 188 L CA -0.157 54.686 54.840 0.005 0.000 0.836 188 L CB 0.533 42.562 42.059 -0.050 0.000 1.112 188 L HN 0.634 nan 8.230 nan 0.000 0.465 189 I N 0.767 121.319 120.570 -0.030 0.000 2.315 189 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 189 I C 0.734 176.807 176.117 -0.073 0.000 1.125 189 I CA 1.483 62.760 61.300 -0.038 0.000 1.392 189 I CB -0.196 37.787 38.000 -0.027 0.000 1.065 189 I HN 0.580 nan 8.210 nan 0.000 0.424 190 K N -0.477 119.849 120.400 -0.124 0.000 2.610 190 K HA 0.155 4.475 4.320 -0.000 0.000 0.267 190 K C -0.591 175.809 176.600 -0.333 0.000 0.943 190 K CA -0.419 55.760 56.287 -0.180 0.000 0.862 190 K CB 0.941 33.350 32.500 -0.151 0.000 1.376 190 K HN -0.153 nan 8.250 nan 0.000 0.412 191 T N 1.263 115.583 114.554 -0.390 0.000 2.932 191 T HA 0.435 4.785 4.350 -0.000 0.000 0.312 191 T C 1.062 175.243 174.700 -0.866 0.000 1.071 191 T CA 2.176 63.846 62.100 -0.717 0.000 1.128 191 T CB -0.072 68.529 68.868 -0.445 0.000 0.984 191 T HN 1.274 nan 8.240 nan 0.000 0.549 192 G N 1.957 109.745 108.800 -1.686 0.000 2.253 192 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.209 192 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.209 192 G C -0.156 174.366 174.900 -0.630 0.000 0.997 192 G CA -0.030 44.516 45.100 -0.923 0.000 0.640 192 G HN 1.161 nan 8.290 nan 0.000 0.496 193 V N -0.487 118.964 119.914 -0.772 0.000 2.752 193 V HA 0.452 4.572 4.120 -0.000 0.000 0.302 193 V C -0.434 175.589 176.094 -0.119 0.000 1.133 193 V CA -0.825 61.342 62.300 -0.223 0.000 0.919 193 V CB 1.568 33.329 31.823 -0.103 0.000 1.026 193 V HN 0.332 nan 8.190 nan 0.000 0.429 194 W N 3.489 124.975 121.300 0.310 0.000 1.303 194 W HA 0.384 5.044 4.660 -0.000 0.000 0.478 194 W C 0.655 177.265 176.519 0.151 0.000 0.604 194 W CA 0.123 57.644 57.345 0.292 0.000 2.319 194 W CB 0.205 29.849 29.460 0.307 0.000 1.443 194 W HN 0.558 nan 8.180 nan 0.000 0.249 195 Q N 2.213 122.152 119.800 0.232 0.000 2.365 195 Q HA 0.655 4.995 4.340 -0.000 0.000 0.269 195 Q C -0.404 175.653 176.000 0.095 0.000 1.061 195 Q CA -0.824 55.065 55.803 0.144 0.000 0.816 195 Q CB 1.904 30.692 28.738 0.085 0.000 1.325 195 Q HN 0.400 nan 8.270 nan 0.000 0.446 196 I N -0.936 119.679 120.570 0.076 0.000 3.042 196 I HA 0.542 4.712 4.170 -0.000 0.000 0.310 196 I C -0.995 175.141 176.117 0.032 0.000 1.117 196 I CA -1.309 60.020 61.300 0.049 0.000 1.003 196 I CB 2.057 40.087 38.000 0.050 0.000 1.228 196 I HN 0.498 nan 8.210 nan 0.000 0.443 197 Q N 3.159 122.973 119.800 0.023 0.000 2.313 197 Q HA 0.397 4.737 4.340 -0.000 0.000 0.266 197 Q C -1.010 174.990 176.000 -0.000 0.000 0.989 197 Q CA 0.267 56.078 55.803 0.013 0.000 0.890 197 Q CB 1.118 29.860 28.738 0.006 0.000 1.200 197 Q HN 0.753 nan 8.270 nan 0.000 0.396 198 M N 4.369 123.959 119.600 -0.016 0.000 2.125 198 M HA 0.327 4.807 4.480 -0.000 0.000 0.321 198 M C -0.393 175.865 176.300 -0.071 0.000 0.983 198 M CA -0.155 55.116 55.300 -0.049 0.000 0.934 198 M CB 0.992 33.527 32.600 -0.108 0.000 1.542 198 M HN 0.674 nan 8.290 nan 0.000 0.424 199 K N 2.735 123.069 120.400 -0.110 0.000 2.525 199 K HA 0.321 4.641 4.320 -0.000 0.000 0.192 199 K C 0.310 176.797 176.600 -0.188 0.000 1.029 199 K CA 0.350 56.504 56.287 -0.221 0.000 1.029 199 K CB 0.321 32.517 32.500 -0.507 0.000 0.814 199 K HN 0.874 nan 8.250 nan 0.000 0.503 200 G N -0.467 108.270 108.800 -0.105 0.000 2.358 200 G HA2 0.273 4.233 3.960 -0.000 0.000 0.301 200 G HA3 0.273 4.233 3.960 -0.000 0.000 0.301 200 G C -1.896 172.920 174.900 -0.141 0.000 1.539 200 G CA -0.950 44.098 45.100 -0.087 0.000 0.893 200 G HN -0.132 nan 8.290 nan 0.000 0.636 201 V N 0.888 120.678 119.914 -0.207 0.000 2.577 201 V HA 0.820 4.940 4.120 -0.000 0.000 0.303 201 V C 0.082 176.023 176.094 -0.256 0.000 1.042 201 V CA -0.347 61.728 62.300 -0.374 0.000 0.872 201 V CB 1.669 33.149 31.823 -0.573 0.000 0.998 201 V HN 1.484 nan 8.190 nan 0.000 0.423 202 S N 3.344 118.873 115.700 -0.286 0.000 2.526 202 S HA 0.839 5.309 4.470 -0.000 0.000 0.293 202 S C -1.049 173.435 174.600 -0.193 0.000 1.092 202 S CA -0.798 57.295 58.200 -0.178 0.000 0.980 202 S CB 2.047 65.180 63.200 -0.111 0.000 1.048 202 S HN 0.421 nan 8.310 nan 0.000 0.483 203 V N 3.176 123.018 119.914 -0.121 0.000 2.350 203 V HA 0.742 4.862 4.120 -0.000 0.000 0.285 203 V C 1.143 177.210 176.094 -0.045 0.000 1.014 203 V CA 0.724 62.969 62.300 -0.092 0.000 0.831 203 V CB 0.125 31.907 31.823 -0.069 0.000 1.000 203 V HN 1.603 nan 8.190 nan 0.000 0.433 204 G N 5.513 114.296 108.800 -0.028 0.000 2.547 204 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.271 204 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.271 204 G C 0.218 175.107 174.900 -0.018 0.000 1.209 204 G CA 0.033 45.128 45.100 -0.008 0.000 0.959 204 G HN 0.813 nan 8.290 nan 0.000 0.563 205 S N 1.448 117.141 115.700 -0.011 0.000 2.921 205 S HA 0.636 5.106 4.470 -0.000 0.000 0.244 205 S C 0.008 174.601 174.600 -0.012 0.000 1.291 205 S CA 0.673 58.866 58.200 -0.012 0.000 1.010 205 S CB 0.253 63.450 63.200 -0.006 0.000 1.255 205 S HN 1.989 nan 8.310 nan 0.000 0.492 206 S N 0.230 115.918 115.700 -0.019 0.000 2.365 206 S HA 0.029 4.499 4.470 -0.000 0.000 0.319 206 S C -0.529 174.055 174.600 -0.026 0.000 0.851 206 S CA -0.885 57.306 58.200 -0.016 0.000 0.875 206 S CB -0.468 62.726 63.200 -0.010 0.000 1.190 206 S HN 0.208 nan 8.310 nan 0.000 0.448 207 T N 4.269 118.810 114.554 -0.022 0.000 4.578 207 T HA 0.177 4.527 4.350 -0.000 0.000 0.236 207 T C 1.405 176.093 174.700 -0.020 0.000 1.038 207 T CA -0.009 62.073 62.100 -0.030 0.000 1.067 207 T CB -1.070 67.790 68.868 -0.014 0.000 1.390 207 T HN 0.798 nan 8.240 nan 0.000 1.076 208 L N -0.301 120.910 121.223 -0.020 0.000 2.610 208 L HA 0.476 4.816 4.340 -0.000 0.000 0.232 208 L C 0.140 177.019 176.870 0.014 0.000 1.149 208 L CA 0.728 55.566 54.840 -0.002 0.000 0.872 208 L CB -0.718 41.340 42.059 -0.001 0.000 0.992 208 L HN 0.293 nan 8.230 nan 0.000 0.447 209 L N -1.521 119.706 121.223 0.007 0.000 2.376 209 L HA 0.350 4.690 4.340 -0.000 0.000 0.258 209 L C 0.393 177.285 176.870 0.036 0.000 1.013 209 L CA -1.061 53.813 54.840 0.056 0.000 0.822 209 L CB 2.010 44.135 42.059 0.110 0.000 1.388 209 L HN 0.058 nan 8.230 nan 0.000 0.413 210 c N 1.494 120.161 118.600 0.112 0.000 4.165 210 c HA -0.162 4.408 4.570 -0.000 0.000 0.299 210 c C 0.823 174.925 174.090 0.020 0.000 1.445 210 c CA 0.074 56.455 56.329 0.087 0.000 2.029 210 c CB -2.342 40.170 42.510 0.003 0.000 1.288 210 c HN 0.878 nan 8.230 nan 0.000 0.752 211 E N 0.514 120.727 120.200 0.022 0.000 2.391 211 E HA 0.378 4.728 4.350 -0.000 0.000 0.255 211 E C 1.059 177.661 176.600 0.004 0.000 1.187 211 E CA 0.758 57.159 56.400 0.001 0.000 0.941 211 E CB 0.175 29.878 29.700 0.006 0.000 1.010 211 E HN 0.508 nan 8.360 nan 0.000 0.458 212 D N -0.786 119.608 120.400 -0.010 0.000 2.978 212 D HA -0.193 4.447 4.640 -0.000 0.000 0.205 212 D C 0.386 176.681 176.300 -0.009 0.000 1.093 212 D CA 1.851 55.847 54.000 -0.006 0.000 1.006 212 D CB -1.561 39.243 40.800 0.008 0.000 1.116 212 D HN 0.817 nan 8.370 nan 0.000 0.419 213 G N -0.946 107.845 108.800 -0.014 0.000 2.699 213 G HA2 0.252 4.212 3.960 -0.000 0.000 0.686 213 G HA3 0.252 4.212 3.960 -0.000 0.000 0.686 213 G C 0.133 175.052 174.900 0.031 0.000 1.301 213 G CA -0.057 45.035 45.100 -0.014 0.000 0.816 213 G HN 1.413 nan 8.290 nan 0.000 0.595 214 c N -1.023 117.602 118.600 0.041 0.000 3.272 214 c HA 0.853 5.423 4.570 -0.000 0.000 0.363 214 c C -0.765 173.387 174.090 0.103 0.000 1.514 214 c CA -1.285 55.112 56.329 0.113 0.000 1.185 214 c CB 0.808 43.459 42.510 0.234 0.000 1.716 214 c HN 1.285 nan 8.230 nan 0.000 0.440 215 L N 1.731 123.055 121.223 0.167 0.000 2.334 215 L HA 0.790 5.130 4.340 -0.000 0.000 0.275 215 L C 0.482 177.457 176.870 0.175 0.000 1.036 215 L CA -0.140 54.780 54.840 0.132 0.000 0.807 215 L CB 1.437 43.561 42.059 0.109 0.000 1.231 215 L HN 1.173 nan 8.230 nan 0.000 0.438 216 A N 3.398 126.276 122.820 0.096 0.000 2.357 216 A HA 0.576 4.896 4.320 -0.000 0.000 0.295 216 A C -1.312 176.314 177.584 0.071 0.000 1.121 216 A CA -0.445 51.632 52.037 0.067 0.000 0.742 216 A CB 0.883 19.844 19.000 -0.064 0.000 1.181 216 A HN 0.533 nan 8.150 nan 0.000 0.454 217 L N 4.490 125.771 121.223 0.097 0.000 2.260 217 L HA 0.388 4.728 4.340 -0.000 0.000 0.289 217 L C -0.540 176.389 176.870 0.098 0.000 1.057 217 L CA -0.079 54.833 54.840 0.120 0.000 0.811 217 L CB 1.130 43.264 42.059 0.125 0.000 1.184 217 L HN 0.440 nan 8.230 nan 0.000 0.429 218 V N 5.196 125.201 119.914 0.152 0.000 2.356 218 V HA 0.146 4.266 4.120 -0.000 0.000 0.258 218 V C -0.016 176.172 176.094 0.158 0.000 1.065 218 V CA -0.446 61.943 62.300 0.148 0.000 0.935 218 V CB 0.828 32.775 31.823 0.208 0.000 1.061 218 V HN 0.611 nan 8.190 nan 0.000 0.484 219 D N 3.532 123.977 120.400 0.074 0.000 2.441 219 D HA 0.214 4.854 4.640 -0.000 0.000 0.231 219 D C 1.355 177.626 176.300 -0.047 0.000 1.073 219 D CA -0.176 53.837 54.000 0.022 0.000 0.850 219 D CB 1.908 42.747 40.800 0.065 0.000 1.062 219 D HN 0.587 nan 8.370 nan 0.000 0.524 220 T N -0.160 114.261 114.554 -0.220 0.000 3.035 220 T HA 0.026 4.376 4.350 -0.000 0.000 0.268 220 T C 1.607 176.312 174.700 0.009 0.000 1.109 220 T CA 0.602 62.539 62.100 -0.272 0.000 1.119 220 T CB 0.097 68.402 68.868 -0.938 0.000 0.900 220 T HN 0.303 nan 8.240 nan 0.000 0.503 221 G N 0.456 109.243 108.800 -0.021 0.000 3.042 221 G HA2 0.545 4.505 3.960 -0.000 0.000 0.212 221 G HA3 0.545 4.505 3.960 -0.000 0.000 0.212 221 G C 0.365 175.271 174.900 0.010 0.000 1.166 221 G CA 0.010 45.107 45.100 -0.004 0.000 0.767 221 G HN 0.805 nan 8.290 nan 0.000 0.546 222 A N -0.119 122.720 122.820 0.032 0.000 2.317 222 A HA 0.671 4.991 4.320 -0.000 0.000 0.327 222 A C 1.232 178.790 177.584 -0.043 0.000 1.178 222 A CA -0.195 51.850 52.037 0.013 0.000 0.817 222 A CB 1.338 20.370 19.000 0.053 0.000 1.189 222 A HN 0.063 nan 8.150 nan 0.000 0.489 223 S N 0.614 116.176 115.700 -0.229 0.000 2.387 223 S HA 0.037 4.507 4.470 -0.000 0.000 0.226 223 S C 0.202 174.464 174.600 -0.562 0.000 1.026 223 S CA 1.384 59.273 58.200 -0.520 0.000 0.972 223 S CB -0.351 62.195 63.200 -1.090 0.000 0.814 223 S HN 0.719 nan 8.310 nan 0.000 0.477 224 Y N -0.686 119.667 120.300 0.087 0.000 2.805 224 Y HA 0.612 5.162 4.550 -0.000 0.000 0.321 224 Y C -0.057 175.926 175.900 0.138 0.000 1.203 224 Y CA -1.420 56.760 58.100 0.133 0.000 1.165 224 Y CB 0.566 39.086 38.460 0.100 0.000 1.371 224 Y HN -0.133 nan 8.280 nan 0.000 0.564 225 I N 1.774 122.572 120.570 0.380 0.000 2.336 225 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 225 I C -0.516 175.798 176.117 0.328 0.000 0.991 225 I CA -0.218 61.244 61.300 0.270 0.000 1.227 225 I CB 1.096 39.245 38.000 0.248 0.000 1.366 225 I HN 0.665 nan 8.210 nan 0.000 0.466 226 S N 4.226 120.094 115.700 0.279 0.000 2.599 226 S HA 0.950 5.420 4.470 -0.000 0.000 0.294 226 S C -0.397 174.234 174.600 0.053 0.000 1.094 226 S CA -0.728 57.588 58.200 0.193 0.000 0.931 226 S CB 2.366 65.658 63.200 0.154 0.000 1.093 226 S HN 0.767 nan 8.310 nan 0.000 0.488 227 G N 0.374 109.001 108.800 -0.290 0.000 2.766 227 G HA2 0.628 4.588 3.960 -0.000 0.000 0.288 227 G HA3 0.628 4.588 3.960 -0.000 0.000 0.288 227 G C -0.589 173.974 174.900 -0.561 0.000 1.408 227 G CA -0.502 44.013 45.100 -0.976 0.000 0.852 227 G HN 1.288 nan 8.290 nan 0.000 0.487 228 S N -0.862 114.480 115.700 -0.597 0.000 2.585 228 S HA 0.267 4.737 4.470 -0.000 0.000 0.273 228 S C 1.462 175.939 174.600 -0.205 0.000 1.339 228 S CA 0.630 58.658 58.200 -0.287 0.000 1.028 228 S CB 1.178 64.244 63.200 -0.224 0.000 0.906 228 S HN 0.581 nan 8.310 nan 0.000 0.528 229 T N 3.111 117.609 114.554 -0.093 0.000 2.653 229 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 229 T C 2.067 176.741 174.700 -0.045 0.000 1.035 229 T CA 2.208 64.288 62.100 -0.032 0.000 1.154 229 T CB -0.829 68.044 68.868 0.009 0.000 0.862 229 T HN 0.719 nan 8.240 nan 0.000 0.441 230 S N 1.342 117.009 115.700 -0.055 0.000 2.359 230 S HA -0.143 4.327 4.470 -0.000 0.000 0.222 230 S C 2.520 177.088 174.600 -0.053 0.000 1.038 230 S CA 1.457 59.634 58.200 -0.038 0.000 1.051 230 S CB -0.629 62.553 63.200 -0.031 0.000 0.944 230 S HN 0.462 nan 8.310 nan 0.000 0.433 231 S N 1.234 116.867 115.700 -0.112 0.000 2.370 231 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 231 S C 1.825 176.366 174.600 -0.099 0.000 1.033 231 S CA 1.028 59.168 58.200 -0.101 0.000 1.011 231 S CB -0.412 62.611 63.200 -0.294 0.000 0.852 231 S HN 0.306 nan 8.310 nan 0.000 0.457 232 I N 1.851 122.308 120.570 -0.188 0.000 2.315 232 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 232 I C 2.347 178.356 176.117 -0.180 0.000 1.117 232 I CA 1.103 62.284 61.300 -0.199 0.000 1.404 232 I CB -1.450 36.409 38.000 -0.236 0.000 1.071 232 I HN 0.281 nan 8.210 nan 0.000 0.419 233 E N 0.935 121.097 120.200 -0.065 0.000 2.118 233 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 233 E C 2.123 178.721 176.600 -0.003 0.000 0.992 233 E CA 1.110 57.520 56.400 0.016 0.000 0.804 233 E CB -0.204 29.527 29.700 0.051 0.000 0.741 233 E HN 0.498 nan 8.360 nan 0.000 0.458 234 K N 0.817 121.212 120.400 -0.009 0.000 2.031 234 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 234 K C 2.388 178.986 176.600 -0.002 0.000 1.049 234 K CA 0.524 56.815 56.287 0.008 0.000 0.939 234 K CB -0.139 32.375 32.500 0.024 0.000 0.717 234 K HN 0.050 nan 8.250 nan 0.000 0.438 235 L N 0.682 121.898 121.223 -0.012 0.000 1.989 235 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 235 L C 2.341 179.174 176.870 -0.062 0.000 1.071 235 L CA 1.273 56.100 54.840 -0.021 0.000 0.749 235 L CB -0.185 41.880 42.059 0.010 0.000 0.890 235 L HN 0.314 nan 8.230 nan 0.000 0.431 236 M N -0.031 119.489 119.600 -0.133 0.000 2.108 236 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 236 M C 2.157 178.459 176.300 0.003 0.000 1.066 236 M CA 2.223 57.447 55.300 -0.127 0.000 1.107 236 M CB -1.314 31.079 32.600 -0.345 0.000 1.356 236 M HN 0.473 nan 8.290 nan 0.000 0.406 237 E N 0.608 120.820 120.200 0.021 0.000 2.118 237 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 237 E C 1.932 178.552 176.600 0.033 0.000 0.992 237 E CA 1.589 58.015 56.400 0.043 0.000 0.804 237 E CB -0.409 29.314 29.700 0.039 0.000 0.741 237 E HN 0.402 nan 8.360 nan 0.000 0.458 238 A N 1.476 124.307 122.820 0.019 0.000 1.972 238 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 238 A C 2.242 179.845 177.584 0.032 0.000 1.169 238 A CA 1.192 53.240 52.037 0.019 0.000 0.635 238 A CB -0.522 18.481 19.000 0.005 0.000 0.810 238 A HN 0.334 nan 8.150 nan 0.000 0.446 239 L N -1.418 119.828 121.223 0.038 0.000 2.509 239 L HA 0.183 4.523 4.340 -0.000 0.000 0.222 239 L C 1.620 178.537 176.870 0.078 0.000 1.123 239 L CA 0.479 55.362 54.840 0.071 0.000 0.856 239 L CB -0.429 41.684 42.059 0.091 0.000 0.985 239 L HN 0.560 nan 8.230 nan 0.000 0.456 240 G N 0.913 109.753 108.800 0.067 0.000 2.176 240 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 240 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 240 G C 0.306 175.260 174.900 0.090 0.000 1.024 240 G CA 0.167 45.309 45.100 0.069 0.000 0.755 240 G HN 0.507 nan 8.290 nan 0.000 0.507 241 A N -0.141 122.749 122.820 0.117 0.000 2.354 241 A HA 0.670 4.990 4.320 -0.000 0.000 0.269 241 A C 0.602 178.309 177.584 0.204 0.000 1.109 241 A CA -0.163 51.976 52.037 0.169 0.000 0.800 241 A CB 0.552 19.675 19.000 0.205 0.000 1.045 241 A HN 0.402 nan 8.150 nan 0.000 0.489 242 K N 2.097 122.579 120.400 0.138 0.000 2.201 242 K HA 0.238 4.558 4.320 -0.000 0.000 0.278 242 K C -0.228 176.324 176.600 -0.080 0.000 1.027 242 K CA -0.499 55.815 56.287 0.046 0.000 0.909 242 K CB 1.597 34.099 32.500 0.004 0.000 1.062 242 K HN 0.685 nan 8.250 nan 0.000 0.465 243 K N 3.819 124.059 120.400 -0.266 0.000 2.249 243 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 243 K C -0.331 175.985 176.600 -0.474 0.000 1.033 243 K CA -0.140 55.674 56.287 -0.789 0.000 0.946 243 K CB 0.753 32.786 32.500 -0.780 0.000 1.005 243 K HN 0.524 nan 8.250 nan 0.000 0.469 244 R N 2.727 122.928 120.500 -0.499 0.000 3.055 244 R HA 0.291 4.631 4.340 -0.000 0.000 0.231 244 R C 1.308 177.417 176.300 -0.318 0.000 1.443 244 R CA -0.797 55.118 56.100 -0.309 0.000 1.063 244 R CB 0.342 30.509 30.300 -0.221 0.000 1.514 244 R HN 0.565 nan 8.270 nan 0.000 0.510 245 L N 0.068 121.092 121.223 -0.332 0.000 2.017 245 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 245 L C 1.082 177.704 176.870 -0.412 0.000 1.073 245 L CA 1.873 56.422 54.840 -0.485 0.000 0.745 245 L CB 0.056 41.642 42.059 -0.787 0.000 0.894 245 L HN 0.558 nan 8.230 nan 0.000 0.432 246 F N -1.401 118.512 119.950 -0.061 0.000 2.724 246 F HA 0.120 4.647 4.527 -0.000 0.000 0.306 246 F C 0.338 176.113 175.800 -0.043 0.000 1.100 246 F CA -0.907 57.093 58.000 -0.000 0.000 1.255 246 F CB 0.598 39.624 39.000 0.043 0.000 1.072 246 F HN 0.216 nan 8.300 nan 0.000 0.589 247 D N -1.894 118.487 120.400 -0.032 0.000 2.759 247 D HA 0.208 4.848 4.640 -0.000 0.000 0.321 247 D C -1.578 174.589 176.300 -0.222 0.000 1.267 247 D CA -0.646 53.201 54.000 -0.256 0.000 0.933 247 D CB 0.984 41.640 40.800 -0.240 0.000 1.431 247 D HN -0.191 nan 8.370 nan 0.000 0.504 248 Y N -0.720 119.435 120.300 -0.242 0.000 2.393 248 Y HA 0.540 5.090 4.550 0.000 0.000 0.341 248 Y C 0.313 176.181 175.900 -0.052 0.000 0.988 248 Y CA -0.764 57.271 58.100 -0.109 0.000 1.078 248 Y CB 2.178 40.592 38.460 -0.078 0.000 1.203 248 Y HN 0.476 nan 8.280 nan 0.000 0.453 249 V N 0.516 120.493 119.914 0.104 0.000 3.126 249 V HA 0.953 5.073 4.120 -0.000 0.000 0.314 249 V C -1.209 174.945 176.094 0.099 0.000 1.138 249 V CA -0.971 61.381 62.300 0.086 0.000 1.034 249 V CB 1.813 33.656 31.823 0.033 0.000 1.075 249 V HN 0.487 nan 8.190 nan 0.000 0.442 250 V N 0.483 120.450 119.914 0.088 0.000 3.114 250 V HA 0.544 4.664 4.120 -0.000 0.000 0.308 250 V C -0.680 175.450 176.094 0.060 0.000 1.168 250 V CA -1.051 61.297 62.300 0.081 0.000 1.015 250 V CB 2.486 34.368 31.823 0.097 0.000 1.050 250 V HN 1.017 nan 8.190 nan 0.000 0.433 251 K N 0.987 121.418 120.400 0.052 0.000 2.447 251 K HA 0.154 4.474 4.320 -0.000 0.000 0.281 251 K C 0.848 177.478 176.600 0.050 0.000 1.031 251 K CA 0.088 56.401 56.287 0.044 0.000 1.019 251 K CB -0.232 32.293 32.500 0.042 0.000 0.918 251 K HN 0.715 nan 8.250 nan 0.000 0.476 252 c N 2.129 120.755 118.600 0.043 0.000 2.398 252 c HA -0.170 4.400 4.570 -0.000 0.000 0.279 252 c C 1.992 176.128 174.090 0.076 0.000 1.250 252 c CA 1.382 57.735 56.329 0.039 0.000 1.786 252 c CB -0.966 41.551 42.510 0.012 0.000 2.018 252 c HN 0.945 nan 8.230 nan 0.000 0.494 253 N N 0.952 119.706 118.700 0.090 0.000 2.550 253 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 253 N C 1.038 176.602 175.510 0.091 0.000 1.110 253 N CA 0.929 54.049 53.050 0.117 0.000 0.912 253 N CB -0.522 38.017 38.487 0.087 0.000 0.968 253 N HN 0.658 nan 8.380 nan 0.000 0.448 254 E N -0.114 120.129 120.200 0.072 0.000 2.472 254 E HA 0.104 4.454 4.350 -0.000 0.000 0.196 254 E C 1.763 178.396 176.600 0.054 0.000 1.033 254 E CA 0.104 56.540 56.400 0.060 0.000 0.886 254 E CB 0.155 29.889 29.700 0.056 0.000 0.944 254 E HN 0.461 nan 8.360 nan 0.000 0.492 255 G N 3.030 111.862 108.800 0.054 0.000 2.545 255 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 255 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 255 G C -0.777 174.120 174.900 -0.005 0.000 1.218 255 G CA 0.671 45.780 45.100 0.015 0.000 0.787 255 G HN 0.198 nan 8.290 nan 0.000 0.571 256 P HA -0.101 nan 4.420 nan 0.000 0.218 256 P C 2.085 179.392 177.300 0.013 0.000 1.146 256 P CA 2.154 65.272 63.100 0.030 0.000 0.813 256 P CB -0.227 31.517 31.700 0.074 0.000 0.778 257 T N -4.394 110.175 114.554 0.024 0.000 3.081 257 T HA 0.081 4.431 4.350 -0.000 0.000 0.255 257 T C 0.744 175.467 174.700 0.038 0.000 1.113 257 T CA -0.027 62.089 62.100 0.027 0.000 1.082 257 T CB -0.864 68.023 68.868 0.031 0.000 0.939 257 T HN -0.074 nan 8.240 nan 0.000 0.506 258 L N 3.378 124.626 121.223 0.041 0.000 2.514 258 L HA 0.263 4.603 4.340 -0.000 0.000 0.280 258 L C -1.592 175.347 176.870 0.115 0.000 1.223 258 L CA -1.725 53.171 54.840 0.093 0.000 0.864 258 L CB 0.066 42.196 42.059 0.117 0.000 1.118 258 L HN 0.195 nan 8.230 nan 0.000 0.494 259 P HA 0.105 nan 4.420 nan 0.000 0.274 259 P C -1.040 176.374 177.300 0.190 0.000 1.246 259 P CA -0.605 62.569 63.100 0.123 0.000 0.795 259 P CB 0.735 32.483 31.700 0.080 0.000 1.006 260 D N 0.191 120.667 120.400 0.126 0.000 2.361 260 D HA 0.321 4.961 4.640 -0.000 0.000 0.239 260 D C 0.199 176.535 176.300 0.060 0.000 1.200 260 D CA 0.447 54.529 54.000 0.136 0.000 0.915 260 D CB 0.275 41.119 40.800 0.074 0.000 1.170 260 D HN 0.252 nan 8.370 nan 0.000 0.444 261 I N 0.647 121.233 120.570 0.026 0.000 2.478 261 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 261 I C -0.555 175.443 176.117 -0.200 0.000 1.042 261 I CA -0.502 60.693 61.300 -0.175 0.000 1.067 261 I CB 1.748 39.571 38.000 -0.295 0.000 1.233 261 I HN 0.051 nan 8.210 nan 0.000 0.431 262 S N 5.243 120.740 115.700 -0.338 0.000 2.532 262 S HA 0.705 5.175 4.470 -0.000 0.000 0.301 262 S C -0.901 173.395 174.600 -0.508 0.000 1.083 262 S CA -0.516 57.544 58.200 -0.234 0.000 1.025 262 S CB 1.478 64.618 63.200 -0.100 0.000 1.056 262 S HN 0.283 nan 8.310 nan 0.000 0.494 263 F N 1.867 121.814 119.950 -0.004 0.000 2.449 263 F HA 0.286 4.813 4.527 -0.000 0.000 0.342 263 F C 0.414 176.228 175.800 0.024 0.000 1.127 263 F CA -0.744 57.203 58.000 -0.090 0.000 0.975 263 F CB 0.953 39.837 39.000 -0.194 0.000 1.146 263 F HN 0.579 nan 8.300 nan 0.000 0.444 264 H N 5.662 124.752 119.070 0.033 0.000 2.969 264 H HA 0.407 4.963 4.556 -0.000 0.000 0.269 264 H C -1.093 174.272 175.328 0.062 0.000 1.223 264 H CA -0.187 55.896 56.048 0.059 0.000 1.400 264 H CB 0.033 29.794 29.762 -0.002 0.000 1.500 264 H HN 0.575 nan 8.280 nan 0.000 0.486 265 L N 3.528 124.977 121.223 0.375 0.000 2.325 265 L HA 0.284 4.624 4.340 -0.000 0.000 0.281 265 L C 1.084 178.154 176.870 0.334 0.000 1.004 265 L CA -0.793 54.185 54.840 0.229 0.000 0.823 265 L CB 1.842 43.843 42.059 -0.096 0.000 1.236 265 L HN 0.825 nan 8.230 nan 0.000 0.415 266 G N 2.271 111.223 108.800 0.254 0.000 2.393 266 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.299 266 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.299 266 G C 0.845 175.917 174.900 0.286 0.000 0.990 266 G CA 0.581 45.821 45.100 0.233 0.000 1.118 266 G HN 1.392 nan 8.290 nan 0.000 0.513 267 G N -1.307 107.728 108.800 0.391 0.000 2.333 267 G HA2 0.089 4.049 3.960 -0.000 0.000 0.296 267 G HA3 0.089 4.049 3.960 -0.000 0.000 0.296 267 G C -0.013 174.982 174.900 0.157 0.000 1.059 267 G CA 1.093 46.399 45.100 0.343 0.000 1.050 267 G HN 1.594 nan 8.290 nan 0.000 0.508 268 K N -0.556 119.853 120.400 0.015 0.000 2.600 268 K HA 0.396 4.716 4.320 -0.000 0.000 0.262 268 K C -0.993 175.462 176.600 -0.242 0.000 0.935 268 K CA -0.661 55.555 56.287 -0.119 0.000 0.866 268 K CB 1.085 33.569 32.500 -0.027 0.000 1.354 268 K HN 0.051 nan 8.250 nan 0.000 0.419 269 E N 3.091 123.075 120.200 -0.360 0.000 2.089 269 E HA 0.176 4.526 4.350 -0.000 0.000 0.284 269 E C -0.780 175.634 176.600 -0.310 0.000 1.023 269 E CA -0.322 55.924 56.400 -0.256 0.000 0.819 269 E CB 0.481 30.052 29.700 -0.215 0.000 1.076 269 E HN 0.373 nan 8.360 nan 0.000 0.396 270 Y N 1.335 121.562 120.300 -0.122 0.000 2.454 270 Y HA 0.179 4.729 4.550 -0.000 0.000 0.345 270 Y C 0.653 176.642 175.900 0.148 0.000 0.970 270 Y CA -0.376 57.617 58.100 -0.180 0.000 1.204 270 Y CB 0.993 39.166 38.460 -0.477 0.000 1.122 270 Y HN 0.074 nan 8.280 nan 0.000 0.514 271 T N 5.304 120.022 114.554 0.274 0.000 2.829 271 T HA 0.580 4.930 4.350 -0.000 0.000 0.282 271 T C -0.218 174.664 174.700 0.304 0.000 0.990 271 T CA -0.650 61.598 62.100 0.248 0.000 1.028 271 T CB 0.641 69.573 68.868 0.106 0.000 0.951 271 T HN 0.360 nan 8.240 nan 0.000 0.460 272 L N 2.372 123.778 121.223 0.306 0.000 2.334 272 L HA 0.502 4.842 4.340 -0.000 0.000 0.276 272 L C 0.642 177.680 176.870 0.280 0.000 1.014 272 L CA -0.833 54.188 54.840 0.301 0.000 0.815 272 L CB 1.991 44.306 42.059 0.426 0.000 1.268 272 L HN 0.580 nan 8.230 nan 0.000 0.428 273 T N -0.302 114.370 114.554 0.196 0.000 2.902 273 T HA 0.081 4.431 4.350 -0.000 0.000 0.280 273 T C 1.228 175.946 174.700 0.031 0.000 0.992 273 T CA -0.183 61.991 62.100 0.123 0.000 1.015 273 T CB 1.618 70.504 68.868 0.030 0.000 1.044 273 T HN 0.829 nan 8.240 nan 0.000 0.520 274 S N 0.878 116.487 115.700 -0.151 0.000 2.419 274 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 274 S C 2.235 176.541 174.600 -0.489 0.000 1.019 274 S CA 0.882 58.691 58.200 -0.652 0.000 0.982 274 S CB -0.597 62.395 63.200 -0.347 0.000 0.789 274 S HN 0.739 nan 8.310 nan 0.000 0.490 275 A N 2.053 124.744 122.820 -0.214 0.000 2.015 275 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 275 A C 1.855 179.353 177.584 -0.143 0.000 1.163 275 A CA 1.405 53.354 52.037 -0.147 0.000 0.646 275 A CB -0.526 18.430 19.000 -0.073 0.000 0.806 275 A HN 0.508 nan 8.150 nan 0.000 0.448 276 D N -1.531 118.815 120.400 -0.091 0.000 2.277 276 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 276 D C 1.131 177.469 176.300 0.064 0.000 0.962 276 D CA 1.468 55.465 54.000 -0.003 0.000 0.865 276 D CB -0.118 40.734 40.800 0.087 0.000 0.939 276 D HN 0.846 nan 8.370 nan 0.000 0.510 277 Y N -0.868 119.434 120.300 0.003 0.000 2.527 277 Y HA 0.336 4.886 4.550 -0.000 0.000 0.247 277 Y C 0.023 175.929 175.900 0.009 0.000 1.138 277 Y CA -0.823 57.296 58.100 0.032 0.000 1.228 277 Y CB -0.054 38.484 38.460 0.130 0.000 1.252 277 Y HN -0.215 nan 8.280 nan 0.000 0.531 278 V N -1.615 118.162 119.914 -0.229 0.000 2.555 278 V HA 0.535 4.655 4.120 -0.000 0.000 0.302 278 V C -0.965 175.058 176.094 -0.118 0.000 1.038 278 V CA -1.164 61.081 62.300 -0.093 0.000 0.887 278 V CB 1.119 32.846 31.823 -0.160 0.000 0.991 278 V HN 0.101 nan 8.190 nan 0.000 0.434 279 F N 3.128 123.099 119.950 0.036 0.000 2.566 279 F HA 0.416 4.943 4.527 0.000 0.000 0.349 279 F C 0.945 176.723 175.800 -0.035 0.000 1.245 279 F CA 0.062 58.072 58.000 0.017 0.000 1.169 279 F CB 0.748 39.775 39.000 0.045 0.000 1.470 279 F HN 0.656 nan 8.300 nan 0.000 0.634 280 Q N 2.746 122.556 119.800 0.016 0.000 2.641 280 Q HA 0.065 4.405 4.340 -0.000 0.000 0.225 280 Q C 0.379 176.303 176.000 -0.127 0.000 1.309 280 Q CA 0.425 56.177 55.803 -0.086 0.000 0.935 280 Q CB -0.098 28.559 28.738 -0.135 0.000 1.557 280 Q HN 0.589 nan 8.270 nan 0.000 0.563 281 E N 0.569 120.723 120.200 -0.076 0.000 2.451 281 E HA 0.182 4.532 4.350 -0.000 0.000 0.194 281 E C -0.417 176.093 176.600 -0.149 0.000 1.027 281 E CA -0.137 56.215 56.400 -0.081 0.000 0.914 281 E CB 0.586 30.282 29.700 -0.006 0.000 1.054 281 E HN 0.439 nan 8.360 nan 0.000 0.461 282 S N -1.196 114.337 115.700 -0.278 0.000 2.688 282 S HA 0.203 4.673 4.470 -0.000 0.000 0.266 282 S C -1.583 172.767 174.600 -0.417 0.000 1.061 282 S CA -0.619 57.411 58.200 -0.283 0.000 0.844 282 S CB 0.183 63.327 63.200 -0.093 0.000 1.103 282 S HN 0.120 nan 8.310 nan 0.000 0.471 283 Y N 0.828 121.138 120.300 0.017 0.000 2.527 283 Y HA 0.463 5.013 4.550 -0.000 0.000 0.247 283 Y C 1.291 177.199 175.900 0.013 0.000 1.138 283 Y CA 0.121 58.229 58.100 0.013 0.000 1.228 283 Y CB 0.541 39.006 38.460 0.008 0.000 1.252 283 Y HN 0.581 nan 8.280 nan 0.000 0.531 284 S N 0.888 116.660 115.700 0.121 0.000 2.552 284 S HA 0.010 4.480 4.470 -0.000 0.000 0.289 284 S C 1.465 176.102 174.600 0.063 0.000 1.304 284 S CA 0.464 58.712 58.200 0.080 0.000 1.063 284 S CB 0.515 63.744 63.200 0.049 0.000 0.848 284 S HN 0.458 nan 8.310 nan 0.000 0.499 285 S N 3.775 119.508 115.700 0.055 0.000 2.603 285 S HA 0.171 4.641 4.470 -0.000 0.000 0.220 285 S C 0.936 175.555 174.600 0.032 0.000 0.967 285 S CA 0.052 58.278 58.200 0.044 0.000 0.920 285 S CB -0.129 63.094 63.200 0.039 0.000 0.773 285 S HN 0.778 nan 8.310 nan 0.000 0.529 286 K N 0.601 121.019 120.400 0.029 0.000 2.387 286 K HA 0.286 4.606 4.320 -0.000 0.000 0.198 286 K C -0.136 176.474 176.600 0.017 0.000 1.022 286 K CA 0.131 56.431 56.287 0.021 0.000 1.128 286 K CB 0.365 32.876 32.500 0.019 0.000 0.853 286 K HN 0.305 nan 8.250 nan 0.000 0.523 287 K N 1.066 121.478 120.400 0.020 0.000 2.375 287 K HA 0.417 4.737 4.320 -0.000 0.000 0.249 287 K C -0.838 175.771 176.600 0.016 0.000 0.942 287 K CA -0.686 55.609 56.287 0.014 0.000 0.806 287 K CB 2.311 34.816 32.500 0.009 0.000 1.227 287 K HN -0.105 nan 8.250 nan 0.000 0.430 288 L N 1.560 122.791 121.223 0.012 0.000 2.325 288 L HA 0.410 4.750 4.340 -0.000 0.000 0.279 288 L C -0.580 176.304 176.870 0.024 0.000 1.054 288 L CA -0.855 53.996 54.840 0.018 0.000 0.804 288 L CB 1.420 43.485 42.059 0.010 0.000 1.200 288 L HN 0.600 nan 8.230 nan 0.000 0.436 289 c N 1.472 120.097 118.600 0.042 0.000 2.379 289 c HA 0.468 5.038 4.570 -0.000 0.000 0.323 289 c C 0.636 174.786 174.090 0.099 0.000 1.262 289 c CA -0.501 55.866 56.329 0.064 0.000 1.581 289 c CB 1.507 44.051 42.510 0.056 0.000 2.221 289 c HN 0.758 nan 8.230 nan 0.000 0.497 290 T N 4.361 118.988 114.554 0.123 0.000 2.868 290 T HA 0.440 4.790 4.350 -0.000 0.000 0.292 290 T C -0.190 174.691 174.700 0.302 0.000 1.028 290 T CA -0.182 62.007 62.100 0.149 0.000 1.059 290 T CB 0.421 69.325 68.868 0.060 0.000 0.991 290 T HN 0.410 nan 8.240 nan 0.000 0.531 291 L N 1.371 122.754 121.223 0.268 0.000 2.317 291 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 291 L C 0.915 178.035 176.870 0.417 0.000 1.024 291 L CA -1.172 53.878 54.840 0.350 0.000 0.810 291 L CB 1.297 43.531 42.059 0.293 0.000 1.240 291 L HN 0.753 nan 8.230 nan 0.000 0.427 292 A N 5.021 128.153 122.820 0.520 0.000 2.426 292 A HA 0.412 4.732 4.320 -0.000 0.000 0.247 292 A C 0.257 178.166 177.584 0.542 0.000 1.389 292 A CA 0.264 52.690 52.037 0.648 0.000 1.129 292 A CB -0.900 18.395 19.000 0.490 0.000 0.928 292 A HN 0.567 nan 8.150 nan 0.000 0.557 293 I N -0.060 120.762 120.570 0.420 0.000 2.534 293 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 293 I C -0.536 175.767 176.117 0.310 0.000 1.077 293 I CA -0.435 61.082 61.300 0.362 0.000 1.051 293 I CB 1.755 39.878 38.000 0.206 0.000 1.234 293 I HN 0.349 nan 8.210 nan 0.000 0.425 294 H N 3.391 122.505 119.070 0.073 0.000 2.855 294 H HA 0.669 5.225 4.556 -0.000 0.000 0.363 294 H C -0.546 174.813 175.328 0.051 0.000 1.185 294 H CA -1.169 54.917 56.048 0.063 0.000 1.174 294 H CB 2.438 32.230 29.762 0.051 0.000 1.857 294 H HN 0.630 nan 8.280 nan 0.000 0.565 295 A N 1.743 124.684 122.820 0.201 0.000 2.276 295 A HA 0.452 4.772 4.320 -0.000 0.000 0.300 295 A C -0.479 177.175 177.584 0.118 0.000 1.235 295 A CA -0.276 51.816 52.037 0.091 0.000 0.867 295 A CB 0.033 19.113 19.000 0.133 0.000 1.137 295 A HN 0.505 nan 8.150 nan 0.000 0.527 296 M N 3.226 122.853 119.600 0.045 0.000 2.073 296 M HA 0.247 4.727 4.480 -0.000 0.000 0.261 296 M C -1.690 174.615 176.300 0.009 0.000 0.928 296 M CA -0.385 54.953 55.300 0.063 0.000 1.006 296 M CB 1.440 34.098 32.600 0.097 0.000 1.893 296 M HN 0.613 nan 8.290 nan 0.000 0.440 297 D N 5.561 125.969 120.400 0.013 0.000 2.348 297 D HA 0.225 4.865 4.640 -0.000 0.000 0.259 297 D C -0.182 176.125 176.300 0.011 0.000 1.296 297 D CA 0.463 54.460 54.000 -0.006 0.000 0.931 297 D CB 0.578 41.379 40.800 0.002 0.000 1.067 297 D HN 0.568 nan 8.370 nan 0.000 0.503 298 I N 5.166 125.739 120.570 0.005 0.000 2.342 298 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 298 I C -1.797 174.330 176.117 0.015 0.000 1.010 298 I CA -1.786 59.527 61.300 0.022 0.000 1.308 298 I CB 1.385 39.405 38.000 0.034 0.000 1.400 298 I HN 0.031 nan 8.210 nan 0.000 0.488 299 P HA 0.324 nan 4.420 nan 0.000 0.276 299 P C -2.696 174.610 177.300 0.011 0.000 1.252 299 P CA -1.798 61.309 63.100 0.012 0.000 0.802 299 P CB 0.122 31.829 31.700 0.012 0.000 1.035 300 P HA 0.099 nan 4.420 nan 0.000 0.271 300 P C -1.311 175.990 177.300 0.002 0.000 1.233 300 P CA -0.771 62.332 63.100 0.005 0.000 0.789 300 P CB -0.671 31.030 31.700 0.002 0.000 0.951 301 P HA -0.058 nan 4.420 nan 0.000 0.227 301 P C 0.955 178.258 177.300 0.004 0.000 1.161 301 P CA 1.183 64.281 63.100 -0.002 0.000 0.788 301 P CB -0.139 31.555 31.700 -0.010 0.000 0.822 302 T N -0.395 114.165 114.554 0.010 0.000 2.746 302 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 302 T C 1.303 176.021 174.700 0.030 0.000 1.039 302 T CA 1.608 63.721 62.100 0.022 0.000 1.142 302 T CB -0.658 68.231 68.868 0.034 0.000 0.866 302 T HN 0.259 nan 8.240 nan 0.000 0.444 303 G N 1.080 109.896 108.800 0.026 0.000 2.601 303 G HA2 0.551 4.511 3.960 -0.000 0.000 0.317 303 G HA3 0.551 4.511 3.960 -0.000 0.000 0.317 303 G C -2.960 171.950 174.900 0.016 0.000 1.246 303 G CA -1.657 43.458 45.100 0.025 0.000 1.012 303 G HN 0.030 nan 8.290 nan 0.000 0.494 304 P HA 0.289 nan 4.420 nan 0.000 0.267 304 P C -0.270 177.045 177.300 0.025 0.000 1.205 304 P CA 0.396 63.498 63.100 0.002 0.000 0.765 304 P CB 1.294 32.987 31.700 -0.011 0.000 0.828 305 T N 2.229 116.795 114.554 0.021 0.000 2.853 305 T HA 0.491 4.841 4.350 -0.000 0.000 0.311 305 T C -1.562 173.189 174.700 0.084 0.000 1.307 305 T CA -0.610 61.545 62.100 0.092 0.000 1.019 305 T CB 0.370 69.299 68.868 0.102 0.000 1.264 305 T HN 0.085 nan 8.240 nan 0.000 0.497 306 W N 1.696 123.011 121.300 0.025 0.000 2.253 306 W HA 0.704 5.364 4.660 0.000 0.000 0.348 306 W C 0.215 176.736 176.519 0.003 0.000 1.229 306 W CA -0.251 57.109 57.345 0.025 0.000 1.335 306 W CB 0.892 30.367 29.460 0.025 0.000 1.165 306 W HN 0.824 nan 8.180 nan 0.000 0.631 307 A N 2.302 125.275 122.820 0.256 0.000 2.359 307 A HA 0.702 5.022 4.320 -0.000 0.000 0.303 307 A C -1.534 176.087 177.584 0.063 0.000 1.066 307 A CA -0.770 51.347 52.037 0.134 0.000 0.730 307 A CB 0.628 19.700 19.000 0.121 0.000 1.211 307 A HN 0.610 nan 8.150 nan 0.000 0.439 308 L N 3.952 125.139 121.223 -0.060 0.000 2.287 308 L HA 0.498 4.838 4.340 -0.000 0.000 0.280 308 L C 1.001 177.858 176.870 -0.022 0.000 1.055 308 L CA -0.331 54.385 54.840 -0.207 0.000 0.863 308 L CB 0.928 42.615 42.059 -0.620 0.000 1.245 308 L HN 0.903 nan 8.230 nan 0.000 0.432 309 G N 1.087 109.925 108.800 0.062 0.000 2.773 309 G HA2 0.421 4.381 3.960 -0.000 0.000 0.186 309 G HA3 0.421 4.381 3.960 -0.000 0.000 0.186 309 G C 1.038 176.025 174.900 0.145 0.000 1.411 309 G CA 0.313 45.470 45.100 0.095 0.000 1.054 309 G HN 0.557 nan 8.290 nan 0.000 0.579 310 A N -1.084 121.832 122.820 0.161 0.000 1.986 310 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 310 A C 2.410 180.102 177.584 0.181 0.000 1.171 310 A CA 2.752 54.919 52.037 0.218 0.000 0.640 310 A CB -1.208 17.909 19.000 0.194 0.000 0.811 310 A HN 0.521 nan 8.150 nan 0.000 0.451 311 T N -1.209 113.463 114.554 0.196 0.000 2.759 311 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 311 T C 1.592 176.406 174.700 0.189 0.000 1.042 311 T CA 1.651 63.875 62.100 0.206 0.000 1.140 311 T CB -0.332 68.710 68.868 0.291 0.000 0.864 311 T HN 0.516 nan 8.240 nan 0.000 0.455 312 F N 1.063 121.031 119.950 0.029 0.000 2.219 312 F HA 0.226 4.753 4.527 -0.000 0.000 0.294 312 F C 1.940 177.766 175.800 0.044 0.000 1.086 312 F CA 0.479 58.478 58.000 -0.001 0.000 1.330 312 F CB -0.224 38.664 39.000 -0.187 0.000 1.047 312 F HN 0.021 nan 8.300 nan 0.000 0.495 313 I N 0.077 120.735 120.570 0.146 0.000 2.361 313 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 313 I C 2.461 178.529 176.117 -0.081 0.000 1.133 313 I CA 1.078 62.385 61.300 0.010 0.000 1.413 313 I CB -0.512 37.409 38.000 -0.132 0.000 1.073 313 I HN 0.097 nan 8.210 nan 0.000 0.424 314 R N 0.834 121.301 120.500 -0.054 0.000 2.091 314 R HA -0.233 4.107 4.340 -0.000 0.000 0.238 314 R C 2.308 178.512 176.300 -0.161 0.000 1.136 314 R CA 1.693 57.743 56.100 -0.083 0.000 0.959 314 R CB -0.179 30.105 30.300 -0.027 0.000 0.856 314 R HN 0.292 nan 8.270 nan 0.000 0.437 315 K N -0.596 119.616 120.400 -0.314 0.000 2.211 315 K HA 0.013 4.333 4.320 -0.000 0.000 0.201 315 K C -0.417 175.645 176.600 -0.897 0.000 1.052 315 K CA 0.609 56.511 56.287 -0.641 0.000 0.973 315 K CB 0.383 32.344 32.500 -0.898 0.000 0.766 315 K HN -0.087 nan 8.250 nan 0.000 0.466 316 F N 0.845 120.637 119.950 -0.263 0.000 2.403 316 F HA 0.227 4.754 4.527 -0.000 0.000 0.355 316 F C -0.472 175.380 175.800 0.086 0.000 1.119 316 F CA -1.387 56.531 58.000 -0.137 0.000 1.007 316 F CB 0.681 39.440 39.000 -0.403 0.000 1.194 316 F HN -0.107 nan 8.300 nan 0.000 0.443 317 Y N 2.721 123.141 120.300 0.199 0.000 2.712 317 Y HA 0.198 4.748 4.550 -0.000 0.000 0.333 317 Y C 0.182 176.240 175.900 0.264 0.000 1.225 317 Y CA 0.519 58.752 58.100 0.222 0.000 1.499 317 Y CB 0.451 39.032 38.460 0.202 0.000 1.288 317 Y HN 0.574 nan 8.280 nan 0.000 0.575 318 T N 7.139 121.626 114.554 -0.111 0.000 2.824 318 T HA 0.231 4.581 4.350 -0.000 0.000 0.282 318 T C -1.172 173.256 174.700 -0.454 0.000 0.993 318 T CA -0.875 61.096 62.100 -0.215 0.000 0.967 318 T CB 1.148 69.839 68.868 -0.296 0.000 0.960 318 T HN 0.650 nan 8.240 nan 0.000 0.441 319 E N 2.660 122.483 120.200 -0.628 0.000 2.158 319 E HA 0.429 4.779 4.350 -0.000 0.000 0.271 319 E C -1.353 174.652 176.600 -0.991 0.000 0.911 319 E CA -0.729 55.275 56.400 -0.660 0.000 0.767 319 E CB 0.732 29.960 29.700 -0.788 0.000 1.120 319 E HN 0.432 nan 8.360 nan 0.000 0.405 320 F N 3.288 122.700 119.950 -0.896 0.000 2.334 320 F HA 0.186 4.713 4.527 -0.000 0.000 0.367 320 F C 0.257 175.556 175.800 -0.836 0.000 1.115 320 F CA -0.818 56.422 58.000 -1.266 0.000 1.116 320 F CB 0.985 38.551 39.000 -2.390 0.000 1.230 320 F HN 0.353 nan 8.300 nan 0.000 0.484 321 D N 3.529 123.808 120.400 -0.201 0.000 2.411 321 D HA 0.166 4.806 4.640 -0.000 0.000 0.225 321 D C 1.299 177.762 176.300 0.272 0.000 1.156 321 D CA -0.073 53.935 54.000 0.013 0.000 0.874 321 D CB 0.622 41.420 40.800 -0.003 0.000 1.034 321 D HN 0.277 nan 8.370 nan 0.000 0.502 322 R N 2.951 123.635 120.500 0.307 0.000 2.066 322 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 322 R C 1.959 178.410 176.300 0.252 0.000 1.131 322 R CA 0.725 57.054 56.100 0.382 0.000 0.955 322 R CB -0.396 30.164 30.300 0.433 0.000 0.851 322 R HN 0.496 nan 8.270 nan 0.000 0.432 323 R N 0.773 121.386 120.500 0.188 0.000 2.103 323 R HA -0.120 4.220 4.340 -0.000 0.000 0.242 323 R C 0.729 177.073 176.300 0.073 0.000 1.142 323 R CA 2.117 58.287 56.100 0.117 0.000 0.960 323 R CB -0.099 30.251 30.300 0.084 0.000 0.858 323 R HN 0.321 nan 8.270 nan 0.000 0.439 324 N N 0.153 118.887 118.700 0.056 0.000 2.203 324 N HA 0.085 4.825 4.740 -0.000 0.000 0.207 324 N C -0.850 174.683 175.510 0.037 0.000 1.130 324 N CA -0.194 52.863 53.050 0.012 0.000 0.861 324 N CB 0.577 39.028 38.487 -0.061 0.000 1.005 324 N HN 0.142 nan 8.380 nan 0.000 0.507 325 N N 1.664 120.425 118.700 0.101 0.000 2.688 325 N HA -0.184 4.556 4.740 -0.000 0.000 0.258 325 N C -0.921 174.656 175.510 0.113 0.000 1.016 325 N CA 1.072 54.184 53.050 0.104 0.000 0.747 325 N CB -0.699 37.787 38.487 -0.002 0.000 0.895 325 N HN 0.565 nan 8.380 nan 0.000 0.543 326 R N -1.044 119.566 120.500 0.182 0.000 2.781 326 R HA 0.801 5.141 4.340 -0.000 0.000 0.269 326 R C -0.708 175.669 176.300 0.129 0.000 1.025 326 R CA -0.845 55.340 56.100 0.142 0.000 0.914 326 R CB 1.301 31.650 30.300 0.082 0.000 1.236 326 R HN 0.049 nan 8.270 nan 0.000 0.465 327 I N 0.436 120.991 120.570 -0.025 0.000 2.509 327 I HA 0.605 4.775 4.170 -0.000 0.000 0.293 327 I C -0.242 175.554 176.117 -0.536 0.000 1.020 327 I CA -0.998 60.058 61.300 -0.407 0.000 1.088 327 I CB 2.495 40.164 38.000 -0.553 0.000 1.267 327 I HN 0.880 nan 8.210 nan 0.000 0.430 328 G N 5.118 113.434 108.800 -0.807 0.000 2.452 328 G HA2 0.742 4.702 3.960 -0.000 0.000 0.324 328 G HA3 0.742 4.702 3.960 -0.000 0.000 0.324 328 G C -1.396 173.131 174.900 -0.622 0.000 1.214 328 G CA -0.319 44.238 45.100 -0.905 0.000 0.947 328 G HN 0.378 nan 8.290 nan 0.000 0.478 329 F N 0.598 120.580 119.950 0.053 0.000 2.546 329 F HA 0.761 5.288 4.527 -0.000 0.000 0.320 329 F C 0.482 176.396 175.800 0.190 0.000 1.076 329 F CA -0.635 57.474 58.000 0.182 0.000 0.928 329 F CB 2.864 41.931 39.000 0.111 0.000 1.189 329 F HN 0.715 nan 8.300 nan 0.000 0.465 330 A N 2.192 125.187 122.820 0.291 0.000 2.606 330 A HA 0.600 4.920 4.320 -0.000 0.000 0.293 330 A C -1.627 176.064 177.584 0.178 0.000 1.082 330 A CA -0.779 51.230 52.037 -0.046 0.000 0.685 330 A CB 1.384 19.854 19.000 -0.885 0.000 1.284 330 A HN 0.779 nan 8.150 nan 0.000 0.408 331 L N 1.945 123.231 121.223 0.105 0.000 2.562 331 L HA 0.310 4.650 4.340 -0.000 0.000 0.271 331 L C 1.033 177.939 176.870 0.060 0.000 1.167 331 L CA -0.173 54.696 54.840 0.048 0.000 0.917 331 L CB 0.608 42.660 42.059 -0.012 0.000 1.187 331 L HN 0.914 nan 8.230 nan 0.000 0.482 332 A N 6.855 129.705 122.820 0.049 0.000 2.462 332 A HA 0.326 4.646 4.320 -0.000 0.000 0.243 332 A C 0.172 177.834 177.584 0.131 0.000 1.076 332 A CA 0.011 52.169 52.037 0.202 0.000 0.773 332 A CB 0.436 19.581 19.000 0.242 0.000 1.010 332 A HN 0.879 nan 8.150 nan 0.000 0.493 333 R N 0.000 120.592 120.500 0.154 0.000 2.786 333 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 333 R CA 0.000 56.134 56.100 0.057 0.000 0.921 333 R CB 0.000 30.255 30.300 -0.076 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535