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 1uek_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERLAPAKVN LGLSVRFRRE DGYHELHTLF APFSLADRLV VEPVSSGLHF DATA SEQUENCE QGPYGRENLA YRAASLYLEA AGQPGGVRIL LEKRIPEGAG LGGGSSDAAQ DATA SEQUENCE VLLALQALYP AEVDLFALAR TLGADVPFFL LGRGAEARGV GERLKPLALP DATA SEQUENCE PVPAVVFFPG LRVPTPLVYR AVRPEDFGPD LPVEAILEAL ARGEEPPYWN DATA SEQUENCE SLEGPAFRLF PELKEVRGRM RALGLRGVLM SGSGSAFFGL AEGPDHARRA DATA SEQUENCE AEALRAWGRA WAGTLGGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2 E N 4.180 124.346 120.200 -0.057 0.000 2.231 2 E HA 0.618 4.968 4.350 0.001 0.000 0.277 2 E C -0.921 175.644 176.600 -0.059 0.000 0.999 2 E CA -0.717 55.650 56.400 -0.056 0.000 0.827 2 E CB 1.769 31.440 29.700 -0.050 0.000 1.101 2 E HN 0.500 nan 8.360 nan 0.000 0.393 3 R N 1.633 122.095 120.500 -0.063 0.000 2.837 3 R HA 0.586 4.926 4.340 0.001 0.000 0.271 3 R C -0.533 175.725 176.300 -0.069 0.000 0.993 3 R CA -0.912 55.148 56.100 -0.066 0.000 0.931 3 R CB 1.257 31.513 30.300 -0.073 0.000 1.206 3 R HN 0.422 nan 8.270 nan 0.000 0.474 4 L N 0.942 122.122 121.223 -0.072 0.000 2.362 4 L HA 0.646 4.986 4.340 0.001 0.000 0.275 4 L C -0.255 176.557 176.870 -0.096 0.000 0.998 4 L CA -0.993 53.800 54.840 -0.079 0.000 0.820 4 L CB 2.133 44.151 42.059 -0.069 0.000 1.270 4 L HN 0.688 nan 8.230 nan 0.000 0.415 5 A N 5.351 128.098 122.820 -0.123 0.000 2.394 5 A HA 0.669 4.990 4.320 0.001 0.000 0.333 5 A C -2.502 174.968 177.584 -0.190 0.000 1.397 5 A CA -1.468 50.459 52.037 -0.183 0.000 0.884 5 A CB 0.113 18.983 19.000 -0.218 0.000 1.147 5 A HN 0.315 nan 8.150 nan 0.000 0.505 6 P HA 0.369 nan 4.420 nan 0.000 0.274 6 P C 0.227 177.523 177.300 -0.007 0.000 1.237 6 P CA 0.004 63.079 63.100 -0.042 0.000 0.793 6 P CB 1.182 32.917 31.700 0.059 0.000 0.977 7 A N 2.303 125.178 122.820 0.091 0.000 2.280 7 A HA 0.542 4.862 4.320 0.001 0.000 0.268 7 A C 0.248 178.108 177.584 0.460 0.000 1.111 7 A CA 0.107 52.265 52.037 0.201 0.000 0.814 7 A CB -0.072 19.015 19.000 0.144 0.000 1.093 7 A HN 0.635 nan 8.150 nan 0.000 0.498 8 K N -1.521 119.144 120.400 0.442 0.000 2.444 8 K HA 0.704 5.025 4.320 0.001 0.000 0.252 8 K C -0.866 175.777 176.600 0.072 0.000 0.993 8 K CA -0.361 56.113 56.287 0.311 0.000 0.847 8 K CB 1.428 34.115 32.500 0.312 0.000 1.340 8 K HN 1.172 nan 8.250 nan 0.000 0.446 9 V N -1.499 118.348 119.914 -0.112 0.000 3.001 9 V HA 0.612 4.732 4.120 0.001 0.000 0.314 9 V C -1.231 174.617 176.094 -0.410 0.000 1.099 9 V CA -1.027 61.088 62.300 -0.307 0.000 0.989 9 V CB 1.884 33.311 31.823 -0.660 0.000 1.040 9 V HN 0.755 nan 8.190 nan 0.000 0.434 10 N N 2.467 120.914 118.700 -0.421 0.000 2.415 10 N HA 0.445 5.186 4.740 0.001 0.000 0.246 10 N C -0.471 174.777 175.510 -0.437 0.000 1.078 10 N CA -0.203 52.514 53.050 -0.553 0.000 0.942 10 N CB 1.130 39.278 38.487 -0.564 0.000 1.140 10 N HN 0.803 nan 8.380 nan 0.000 0.501 11 L N 2.910 123.863 121.223 -0.449 0.000 2.391 11 L HA 0.390 4.731 4.340 0.001 0.000 0.249 11 L C 0.542 177.191 176.870 -0.369 0.000 1.308 11 L CA 0.393 55.044 54.840 -0.315 0.000 1.209 11 L CB -1.181 40.771 42.059 -0.177 0.000 1.401 11 L HN 0.684 nan 8.230 nan 0.000 0.416 12 G N 2.904 111.356 108.800 -0.581 0.000 2.785 12 G HA2 -0.075 3.885 3.960 0.001 0.000 0.686 12 G HA3 -0.075 3.885 3.960 0.001 0.000 0.686 12 G C -1.507 173.057 174.900 -0.561 0.000 1.155 12 G CA -0.308 44.422 45.100 -0.616 0.000 0.760 12 G HN 0.659 nan 8.290 nan 0.000 0.624 13 L N 1.305 122.181 121.223 -0.579 0.000 2.580 13 L HA 0.745 5.086 4.340 0.001 0.000 0.266 13 L C -0.242 176.401 176.870 -0.379 0.000 0.955 13 L CA -0.557 54.021 54.840 -0.436 0.000 0.886 13 L CB 1.913 43.774 42.059 -0.330 0.000 1.263 13 L HN 0.988 nan 8.230 nan 0.000 0.406 14 S N 3.364 118.908 115.700 -0.260 0.000 2.473 14 S HA 0.670 5.141 4.470 0.001 0.000 0.307 14 S C -0.811 173.830 174.600 0.069 0.000 1.094 14 S CA -0.452 57.768 58.200 0.034 0.000 1.070 14 S CB 1.620 64.936 63.200 0.194 0.000 1.019 14 S HN 0.383 nan 8.310 nan 0.000 0.480 15 V N 7.368 127.355 119.914 0.121 0.000 2.385 15 V HA 0.371 4.492 4.120 0.001 0.000 0.269 15 V C 1.238 177.313 176.094 -0.032 0.000 1.043 15 V CA -0.478 61.846 62.300 0.039 0.000 0.906 15 V CB 1.060 32.932 31.823 0.082 0.000 0.995 15 V HN 0.819 nan 8.190 nan 0.000 0.467 16 R N 3.728 124.080 120.500 -0.246 0.000 2.080 16 R HA 0.234 4.574 4.340 0.001 0.000 0.222 16 R C 0.120 176.181 176.300 -0.398 0.000 1.107 16 R CA 1.012 56.955 56.100 -0.262 0.000 0.980 16 R CB 0.050 30.097 30.300 -0.421 0.000 0.879 16 R HN 0.735 nan 8.270 nan 0.000 0.439 17 F N -3.017 116.536 119.950 -0.662 0.000 2.944 17 F HA 0.413 4.941 4.527 0.001 0.000 0.324 17 F C -0.914 174.547 175.800 -0.565 0.000 1.151 17 F CA -1.450 55.915 58.000 -1.057 0.000 0.883 17 F CB 0.762 39.520 39.000 -0.404 0.000 1.341 17 F HN -0.382 nan 8.300 nan 0.000 0.456 18 R N 1.697 122.157 120.500 -0.067 0.000 2.254 18 R HA 0.554 4.895 4.340 0.001 0.000 0.318 18 R C -0.422 175.973 176.300 0.160 0.000 1.031 18 R CA -0.654 55.413 56.100 -0.056 0.000 0.905 18 R CB 0.971 31.249 30.300 -0.038 0.000 1.050 18 R HN 0.813 nan 8.270 nan 0.000 0.456 19 R N 1.621 122.175 120.500 0.090 0.000 2.707 19 R HA 0.003 4.343 4.340 0.001 0.000 0.270 19 R C 1.171 177.520 176.300 0.080 0.000 1.083 19 R CA -0.525 55.683 56.100 0.180 0.000 1.182 19 R CB 0.508 30.888 30.300 0.132 0.000 1.084 19 R HN 0.598 nan 8.270 nan 0.000 0.528 20 E N 1.328 121.573 120.200 0.076 0.000 2.160 20 E HA -0.213 4.138 4.350 0.001 0.000 0.195 20 E C 1.016 177.626 176.600 0.017 0.000 0.991 20 E CA 1.644 58.063 56.400 0.031 0.000 0.810 20 E CB -0.201 29.513 29.700 0.023 0.000 0.742 20 E HN 0.641 nan 8.360 nan 0.000 0.466 21 D N -0.894 119.528 120.400 0.037 0.000 2.363 21 D HA 0.013 4.654 4.640 0.001 0.000 0.226 21 D C 1.289 177.551 176.300 -0.063 0.000 1.020 21 D CA 0.930 54.947 54.000 0.028 0.000 0.892 21 D CB -0.058 40.804 40.800 0.104 0.000 0.900 21 D HN 0.173 nan 8.370 nan 0.000 0.531 22 G N -1.265 107.474 108.800 -0.102 0.000 2.179 22 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 22 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 22 G C -0.083 174.586 174.900 -0.386 0.000 0.977 22 G CA 0.435 45.395 45.100 -0.233 0.000 0.641 22 G HN 0.391 nan 8.290 nan 0.000 0.533 23 Y N 0.686 120.906 120.300 -0.134 0.000 2.392 23 Y HA 0.637 5.188 4.550 0.001 0.000 0.323 23 Y C 1.185 176.924 175.900 -0.268 0.000 1.291 23 Y CA -0.815 57.182 58.100 -0.172 0.000 1.345 23 Y CB 0.701 39.093 38.460 -0.114 0.000 1.320 23 Y HN 0.152 nan 8.280 nan 0.000 0.518 24 H N 1.018 120.155 119.070 0.111 0.000 2.562 24 H HA 0.112 4.669 4.556 0.001 0.000 0.314 24 H C -0.605 174.647 175.328 -0.126 0.000 1.079 24 H CA -0.571 55.471 56.048 -0.011 0.000 1.349 24 H CB 1.374 31.199 29.762 0.104 0.000 1.432 24 H HN 0.558 nan 8.280 nan 0.000 0.479 25 E N 3.720 123.764 120.200 -0.261 0.000 2.324 25 E HA 0.178 4.528 4.350 0.001 0.000 0.271 25 E C -0.859 175.559 176.600 -0.303 0.000 1.028 25 E CA -0.227 55.925 56.400 -0.413 0.000 0.890 25 E CB 0.225 29.332 29.700 -0.989 0.000 1.004 25 E HN 0.412 nan 8.360 nan 0.000 0.431 26 L N 3.921 125.058 121.223 -0.143 0.000 2.322 26 L HA 0.501 4.842 4.340 0.001 0.000 0.269 26 L C -0.046 176.827 176.870 0.005 0.000 1.012 26 L CA -0.992 53.812 54.840 -0.059 0.000 0.815 26 L CB 1.751 43.799 42.059 -0.019 0.000 1.295 26 L HN 0.596 nan 8.230 nan 0.000 0.438 27 H N 0.554 119.556 119.070 -0.113 0.000 2.744 27 H HA 0.453 5.010 4.556 0.001 0.000 0.339 27 H C -1.651 173.574 175.328 -0.171 0.000 1.004 27 H CA -0.131 55.854 56.048 -0.105 0.000 1.257 27 H CB 2.037 31.759 29.762 -0.067 0.000 1.552 27 H HN 0.611 nan 8.280 nan 0.000 0.522 28 T N 5.009 119.338 114.554 -0.374 0.000 2.889 28 T HA 0.345 4.696 4.350 0.001 0.000 0.315 28 T C -1.781 172.629 174.700 -0.483 0.000 1.291 28 T CA -0.687 61.120 62.100 -0.488 0.000 1.028 28 T CB 1.300 69.888 68.868 -0.466 0.000 1.235 28 T HN 0.287 nan 8.240 nan 0.000 0.491 29 L N 3.469 124.385 121.223 -0.512 0.000 2.307 29 L HA 0.642 4.983 4.340 0.001 0.000 0.284 29 L C -0.734 175.831 176.870 -0.507 0.000 1.023 29 L CA -0.484 54.139 54.840 -0.362 0.000 0.810 29 L CB 0.883 42.789 42.059 -0.256 0.000 1.231 29 L HN 0.642 nan 8.230 nan 0.000 0.423 30 F N 2.240 121.975 119.950 -0.358 0.000 2.404 30 F HA 0.677 5.204 4.527 0.001 0.000 0.354 30 F C 0.464 176.106 175.800 -0.264 0.000 1.122 30 F CA -0.528 57.148 58.000 -0.540 0.000 1.080 30 F CB 1.592 39.806 39.000 -1.310 0.000 1.131 30 F HN 0.515 nan 8.300 nan 0.000 0.471 31 A N 5.799 128.586 122.820 -0.056 0.000 2.304 31 A HA 0.736 5.057 4.320 0.001 0.000 0.314 31 A C -2.775 174.905 177.584 0.160 0.000 1.187 31 A CA -2.010 50.056 52.037 0.048 0.000 0.810 31 A CB 0.651 19.599 19.000 -0.088 0.000 1.183 31 A HN 0.403 nan 8.150 nan 0.000 0.487 32 P HA 0.259 nan 4.420 nan 0.000 0.267 32 P C -0.866 176.586 177.300 0.253 0.000 1.200 32 P CA 0.391 63.656 63.100 0.275 0.000 0.772 32 P CB 0.240 32.052 31.700 0.187 0.000 0.855 33 F N 1.375 121.377 119.950 0.086 0.000 2.551 33 F HA 0.293 4.821 4.527 0.001 0.000 0.316 33 F C 1.296 177.115 175.800 0.031 0.000 1.089 33 F CA -0.492 57.529 58.000 0.035 0.000 0.915 33 F CB 1.711 40.714 39.000 0.005 0.000 1.186 33 F HN 0.303 nan 8.300 nan 0.000 0.456 34 S N 4.321 119.589 115.700 -0.720 0.000 2.515 34 S HA -0.051 4.419 4.470 0.001 0.000 0.231 34 S C 0.503 174.872 174.600 -0.386 0.000 0.987 34 S CA -0.027 57.902 58.200 -0.452 0.000 0.936 34 S CB -0.373 62.597 63.200 -0.384 0.000 0.766 34 S HN 0.541 nan 8.310 nan 0.000 0.528 35 L N 2.521 123.456 121.223 -0.481 0.000 2.513 35 L HA 0.510 4.851 4.340 0.001 0.000 0.272 35 L C -0.110 176.658 176.870 -0.169 0.000 1.187 35 L CA 0.088 54.782 54.840 -0.242 0.000 0.895 35 L CB -0.026 41.916 42.059 -0.194 0.000 1.147 35 L HN 0.325 nan 8.230 nan 0.000 0.483 36 A N 4.255 126.983 122.820 -0.153 0.000 2.486 36 A HA 0.589 4.910 4.320 0.001 0.000 0.300 36 A C -1.058 176.452 177.584 -0.123 0.000 1.048 36 A CA -0.886 51.073 52.037 -0.131 0.000 0.696 36 A CB 0.766 19.702 19.000 -0.108 0.000 1.278 36 A HN 0.688 nan 8.150 nan 0.000 0.405 37 D N 0.940 121.261 120.400 -0.131 0.000 2.362 37 D HA 0.282 4.923 4.640 0.001 0.000 0.242 37 D C 0.313 176.556 176.300 -0.095 0.000 1.132 37 D CA 0.313 54.245 54.000 -0.112 0.000 0.907 37 D CB 0.901 41.630 40.800 -0.118 0.000 1.195 37 D HN 0.575 nan 8.370 nan 0.000 0.429 38 R N 1.419 121.870 120.500 -0.081 0.000 2.346 38 R HA 0.510 4.851 4.340 0.001 0.000 0.311 38 R C -1.414 174.839 176.300 -0.079 0.000 0.983 38 R CA -0.587 55.469 56.100 -0.074 0.000 0.880 38 R CB 0.449 30.713 30.300 -0.061 0.000 1.100 38 R HN 0.218 nan 8.270 nan 0.000 0.453 39 L N 4.111 125.288 121.223 -0.075 0.000 2.386 39 L HA 0.462 4.802 4.340 0.001 0.000 0.271 39 L C -0.972 175.856 176.870 -0.069 0.000 0.993 39 L CA -0.776 54.019 54.840 -0.075 0.000 0.819 39 L CB 2.360 44.380 42.059 -0.064 0.000 1.294 39 L HN 0.372 nan 8.230 nan 0.000 0.414 40 V N 3.466 123.337 119.914 -0.072 0.000 2.384 40 V HA 0.611 4.732 4.120 0.001 0.000 0.287 40 V C -0.548 175.513 176.094 -0.054 0.000 1.020 40 V CA -0.682 61.580 62.300 -0.062 0.000 0.850 40 V CB 1.896 33.682 31.823 -0.061 0.000 0.987 40 V HN 0.431 nan 8.190 nan 0.000 0.436 41 V N 4.754 124.637 119.914 -0.051 0.000 2.443 41 V HA 0.540 4.660 4.120 0.001 0.000 0.293 41 V C -0.392 175.672 176.094 -0.051 0.000 1.021 41 V CA -0.549 61.727 62.300 -0.041 0.000 0.848 41 V CB 1.655 33.445 31.823 -0.054 0.000 0.998 41 V HN 0.948 nan 8.190 nan 0.000 0.424 42 E N 5.991 126.174 120.200 -0.030 0.000 2.272 42 E HA 0.475 4.826 4.350 0.001 0.000 0.269 42 E C -2.815 173.777 176.600 -0.013 0.000 0.877 42 E CA -2.008 54.368 56.400 -0.040 0.000 0.755 42 E CB 3.343 33.023 29.700 -0.032 0.000 1.192 42 E HN 0.416 nan 8.360 nan 0.000 0.422 43 P HA 0.087 nan 4.420 nan 0.000 0.275 43 P C -0.603 176.737 177.300 0.067 0.000 1.227 43 P CA -0.267 62.833 63.100 0.000 0.000 0.781 43 P CB 0.966 32.558 31.700 -0.180 0.000 0.906 44 V N -0.929 119.074 119.914 0.148 0.000 3.156 44 V HA 0.506 4.626 4.120 0.001 0.000 0.310 44 V C 1.495 177.677 176.094 0.147 0.000 1.234 44 V CA -0.108 62.260 62.300 0.113 0.000 1.065 44 V CB 0.919 32.791 31.823 0.083 0.000 1.088 44 V HN 0.516 nan 8.190 nan 0.000 0.451 45 S N 0.403 116.166 115.700 0.106 0.000 2.368 45 S HA 0.081 4.551 4.470 0.001 0.000 0.224 45 S C 0.792 175.449 174.600 0.095 0.000 1.029 45 S CA 1.080 59.337 58.200 0.094 0.000 0.988 45 S CB -0.401 62.837 63.200 0.063 0.000 0.838 45 S HN 1.176 nan 8.310 nan 0.000 0.462 46 S N -0.775 115.000 115.700 0.125 0.000 2.579 46 S HA 0.705 5.175 4.470 0.001 0.000 0.272 46 S C -0.220 174.477 174.600 0.160 0.000 1.141 46 S CA -0.294 57.967 58.200 0.103 0.000 0.843 46 S CB 1.536 64.779 63.200 0.072 0.000 1.122 46 S HN 1.407 nan 8.310 nan 0.000 0.468 47 G N 0.421 109.225 108.800 0.007 0.000 2.730 47 G HA2 0.089 4.049 3.960 0.001 0.000 0.686 47 G HA3 0.089 4.049 3.960 0.001 0.000 0.686 47 G C -1.536 173.146 174.900 -0.364 0.000 1.343 47 G CA -0.576 44.405 45.100 -0.200 0.000 0.826 47 G HN 1.178 nan 8.290 nan 0.000 0.582 48 L N 1.382 122.344 121.223 -0.434 0.000 2.301 48 L HA 0.752 5.093 4.340 0.001 0.000 0.278 48 L C -0.187 176.507 176.870 -0.293 0.000 1.022 48 L CA -1.316 53.347 54.840 -0.296 0.000 0.854 48 L CB 0.486 42.401 42.059 -0.239 0.000 1.226 48 L HN 0.610 nan 8.230 nan 0.000 0.429 49 H N 5.309 124.457 119.070 0.131 0.000 2.581 49 H HA 0.481 5.037 4.556 0.001 0.000 0.308 49 H C -1.286 174.174 175.328 0.220 0.000 1.040 49 H CA -0.271 55.873 56.048 0.160 0.000 1.231 49 H CB 0.954 30.769 29.762 0.088 0.000 1.396 49 H HN 0.570 nan 8.280 nan 0.000 0.467 50 F N 2.569 122.637 119.950 0.197 0.000 2.518 50 F HA 0.369 4.896 4.527 0.001 0.000 0.323 50 F C -1.014 174.857 175.800 0.118 0.000 1.129 50 F CA -0.569 57.535 58.000 0.173 0.000 0.920 50 F CB 1.552 40.745 39.000 0.322 0.000 1.160 50 F HN 0.472 nan 8.300 nan 0.000 0.440 51 Q N 4.899 124.363 119.800 -0.560 0.000 2.341 51 Q HA 0.719 5.060 4.340 0.001 0.000 0.268 51 Q C -0.374 175.186 176.000 -0.734 0.000 1.013 51 Q CA -0.927 54.615 55.803 -0.434 0.000 0.798 51 Q CB 2.122 30.717 28.738 -0.239 0.000 1.253 51 Q HN 0.994 nan 8.270 nan 0.000 0.457 52 G N 2.352 110.888 108.800 -0.440 0.000 2.342 52 G HA2 0.341 4.301 3.960 0.001 0.000 0.297 52 G HA3 0.341 4.301 3.960 0.001 0.000 0.297 52 G C -3.104 171.770 174.900 -0.042 0.000 1.313 52 G CA -0.843 44.102 45.100 -0.258 0.000 0.830 52 G HN 0.349 nan 8.290 nan 0.000 0.506 53 P HA 0.260 nan 4.420 nan 0.000 0.269 53 P C -0.372 176.753 177.300 -0.293 0.000 1.209 53 P CA 0.550 63.399 63.100 -0.419 0.000 0.776 53 P CB 0.035 31.224 31.700 -0.852 0.000 0.876 54 Y N -0.718 119.626 120.300 0.074 0.000 4.929 54 Y HA -0.328 4.223 4.550 0.001 0.000 0.253 54 Y C 1.616 177.519 175.900 0.004 0.000 0.946 54 Y CA 0.465 58.587 58.100 0.035 0.000 1.905 54 Y CB -2.532 35.941 38.460 0.023 0.000 1.400 54 Y HN 0.763 nan 8.280 nan 0.000 0.531 55 G N 0.546 109.441 108.800 0.157 0.000 2.685 55 G HA2 -0.458 3.502 3.960 0.001 0.000 0.329 55 G HA3 -0.458 3.502 3.960 0.001 0.000 0.329 55 G C 0.831 175.579 174.900 -0.253 0.000 1.271 55 G CA 1.256 46.388 45.100 0.052 0.000 1.003 55 G HN 0.500 nan 8.290 nan 0.000 0.549 56 R N 0.975 121.191 120.500 -0.473 0.000 2.237 56 R HA 0.046 4.386 4.340 0.001 0.000 0.219 56 R C 2.396 178.440 176.300 -0.426 0.000 1.080 56 R CA 1.261 56.815 56.100 -0.911 0.000 0.995 56 R CB -0.139 29.743 30.300 -0.697 0.000 0.875 56 R HN 0.685 nan 8.270 nan 0.000 0.462 57 E N 0.403 120.491 120.200 -0.188 0.000 2.481 57 E HA -0.049 4.301 4.350 0.001 0.000 0.195 57 E C -0.060 176.530 176.600 -0.017 0.000 1.047 57 E CA -0.162 56.191 56.400 -0.077 0.000 0.867 57 E CB 0.016 29.683 29.700 -0.055 0.000 0.858 57 E HN 0.239 nan 8.360 nan 0.000 0.513 58 N N 0.945 119.655 118.700 0.016 0.000 2.454 58 N HA -0.064 4.677 4.740 0.001 0.000 0.260 58 N C 1.054 176.574 175.510 0.017 0.000 1.218 58 N CA -0.120 52.992 53.050 0.105 0.000 0.904 58 N CB 0.612 39.167 38.487 0.114 0.000 1.065 58 N HN 0.017 nan 8.380 nan 0.000 0.462 59 L N 2.948 124.201 121.223 0.050 0.000 2.127 59 L HA -0.225 4.115 4.340 0.001 0.000 0.211 59 L C 2.221 179.088 176.870 -0.006 0.000 1.089 59 L CA 1.343 56.194 54.840 0.018 0.000 0.757 59 L CB -0.450 41.623 42.059 0.024 0.000 0.899 59 L HN 0.761 nan 8.230 nan 0.000 0.434 60 A N -1.026 121.799 122.820 0.008 0.000 1.930 60 A HA -0.272 4.049 4.320 0.001 0.000 0.217 60 A C 2.122 179.626 177.584 -0.133 0.000 1.175 60 A CA 1.283 53.325 52.037 0.008 0.000 0.627 60 A CB -0.746 18.359 19.000 0.175 0.000 0.815 60 A HN 0.471 nan 8.150 nan 0.000 0.443 61 Y N 0.636 120.603 120.300 -0.555 0.000 2.145 61 Y HA -0.213 4.337 4.550 0.001 0.000 0.286 61 Y C 2.523 178.252 175.900 -0.284 0.000 1.145 61 Y CA 2.131 59.827 58.100 -0.674 0.000 1.148 61 Y CB -0.242 37.660 38.460 -0.929 0.000 0.981 61 Y HN 0.245 nan 8.280 nan 0.000 0.507 62 R N -0.095 120.403 120.500 -0.003 0.000 2.096 62 R HA -0.151 4.190 4.340 0.001 0.000 0.235 62 R C 2.510 178.768 176.300 -0.070 0.000 1.127 62 R CA 1.038 57.135 56.100 -0.005 0.000 0.968 62 R CB -0.675 29.642 30.300 0.028 0.000 0.861 62 R HN 0.449 nan 8.270 nan 0.000 0.440 63 A N 1.487 124.267 122.820 -0.066 0.000 1.883 63 A HA -0.176 4.145 4.320 0.001 0.000 0.217 63 A C 2.405 179.964 177.584 -0.043 0.000 1.186 63 A CA 1.880 53.892 52.037 -0.042 0.000 0.624 63 A CB -0.700 18.280 19.000 -0.034 0.000 0.822 63 A HN 0.407 nan 8.150 nan 0.000 0.444 64 A N -1.019 121.729 122.820 -0.121 0.000 1.902 64 A HA -0.085 4.236 4.320 0.001 0.000 0.217 64 A C 2.494 180.006 177.584 -0.121 0.000 1.181 64 A CA 2.179 54.145 52.037 -0.117 0.000 0.623 64 A CB -0.969 17.916 19.000 -0.191 0.000 0.818 64 A HN 0.591 nan 8.150 nan 0.000 0.443 65 S N -0.445 115.109 115.700 -0.243 0.000 2.356 65 S HA -0.101 4.370 4.470 0.001 0.000 0.223 65 S C 1.963 176.513 174.600 -0.084 0.000 1.032 65 S CA 1.448 59.530 58.200 -0.196 0.000 1.005 65 S CB -0.492 62.575 63.200 -0.220 0.000 0.867 65 S HN 0.486 nan 8.310 nan 0.000 0.449 66 L N -0.314 120.877 121.223 -0.053 0.000 2.046 66 L HA -0.094 4.247 4.340 0.001 0.000 0.208 66 L C 2.414 179.270 176.870 -0.024 0.000 1.077 66 L CA 1.887 56.708 54.840 -0.032 0.000 0.747 66 L CB -0.724 41.324 42.059 -0.019 0.000 0.896 66 L HN 0.424 nan 8.230 nan 0.000 0.432 67 Y N 0.705 120.957 120.300 -0.080 0.000 2.114 67 Y HA -0.263 4.288 4.550 0.001 0.000 0.284 67 Y C 2.424 178.279 175.900 -0.075 0.000 1.143 67 Y CA 1.619 59.681 58.100 -0.063 0.000 1.135 67 Y CB -0.184 38.247 38.460 -0.047 0.000 0.980 67 Y HN -0.018 nan 8.280 nan 0.000 0.499 68 L N -0.158 121.132 121.223 0.111 0.000 2.083 68 L HA -0.224 4.117 4.340 0.001 0.000 0.209 68 L C 2.374 179.181 176.870 -0.106 0.000 1.083 68 L CA 1.637 56.479 54.840 0.003 0.000 0.752 68 L CB -0.537 41.498 42.059 -0.039 0.000 0.899 68 L HN 0.317 nan 8.230 nan 0.000 0.433 69 E N 0.103 120.242 120.200 -0.101 0.000 2.031 69 E HA -0.236 4.115 4.350 0.001 0.000 0.193 69 E C 2.289 178.804 176.600 -0.142 0.000 0.994 69 E CA 1.262 57.598 56.400 -0.106 0.000 0.800 69 E CB -0.173 29.477 29.700 -0.082 0.000 0.752 69 E HN 0.493 nan 8.360 nan 0.000 0.447 70 A N 0.988 123.690 122.820 -0.196 0.000 2.019 70 A HA -0.059 4.261 4.320 0.001 0.000 0.219 70 A C 2.173 179.596 177.584 -0.268 0.000 1.164 70 A CA 1.546 53.444 52.037 -0.232 0.000 0.644 70 A CB -0.303 18.526 19.000 -0.285 0.000 0.805 70 A HN 0.274 nan 8.150 nan 0.000 0.449 71 A N -1.809 120.811 122.820 -0.332 0.000 2.275 71 A HA 0.439 4.760 4.320 0.001 0.000 0.212 71 A C 1.590 179.081 177.584 -0.155 0.000 1.201 71 A CA 1.026 52.902 52.037 -0.269 0.000 0.843 71 A CB -0.835 17.995 19.000 -0.283 0.000 0.873 71 A HN 1.864 nan 8.150 nan 0.000 0.492 72 G N -0.579 108.138 108.800 -0.139 0.000 2.171 72 G HA2 -0.213 3.747 3.960 0.001 0.000 0.238 72 G HA3 -0.213 3.747 3.960 0.001 0.000 0.238 72 G C 0.036 174.871 174.900 -0.108 0.000 1.039 72 G CA 0.044 45.083 45.100 -0.103 0.000 0.759 72 G HN 0.775 nan 8.290 nan 0.000 0.501 73 Q N -2.462 117.259 119.800 -0.132 0.000 2.447 73 Q HA -0.192 4.148 4.340 0.001 0.000 0.348 73 Q C -0.608 175.282 176.000 -0.183 0.000 1.421 73 Q CA 1.384 57.099 55.803 -0.147 0.000 0.978 73 Q CB -1.343 27.334 28.738 -0.101 0.000 1.191 73 Q HN 0.647 nan 8.270 nan 0.000 0.371 74 P HA 0.071 nan 4.420 nan 0.000 0.233 74 P C 0.717 177.803 177.300 -0.355 0.000 1.167 74 P CA 1.631 64.545 63.100 -0.311 0.000 0.770 74 P CB 0.630 32.106 31.700 -0.373 0.000 0.837 75 G N -1.669 106.874 108.800 -0.428 0.000 2.343 75 G HA2 0.405 4.366 3.960 0.001 0.000 0.289 75 G HA3 0.405 4.366 3.960 0.001 0.000 0.289 75 G C -0.916 173.904 174.900 -0.133 0.000 1.295 75 G CA -0.355 44.637 45.100 -0.179 0.000 0.869 75 G HN 0.261 nan 8.290 nan 0.000 0.522 76 G N -1.910 106.934 108.800 0.073 0.000 2.531 76 G HA2 0.791 4.751 3.960 0.001 0.000 0.313 76 G HA3 0.791 4.751 3.960 0.001 0.000 0.313 76 G C -1.016 174.023 174.900 0.232 0.000 1.238 76 G CA -0.038 45.129 45.100 0.112 0.000 0.994 76 G HN 1.666 nan 8.290 nan 0.000 0.493 77 V N -0.652 119.382 119.914 0.201 0.000 3.012 77 V HA 0.697 4.818 4.120 0.001 0.000 0.307 77 V C -1.140 175.100 176.094 0.244 0.000 1.166 77 V CA -1.035 61.389 62.300 0.206 0.000 0.974 77 V CB 2.258 34.183 31.823 0.169 0.000 1.040 77 V HN 0.827 nan 8.190 nan 0.000 0.428 78 R N 5.320 125.928 120.500 0.180 0.000 2.437 78 R HA 0.728 5.069 4.340 0.001 0.000 0.310 78 R C -1.266 175.084 176.300 0.083 0.000 0.955 78 R CA -0.512 55.685 56.100 0.162 0.000 0.851 78 R CB 2.036 32.377 30.300 0.068 0.000 1.161 78 R HN 0.612 nan 8.270 nan 0.000 0.446 79 I N 3.955 124.575 120.570 0.083 0.000 2.466 79 I HA 0.313 4.483 4.170 0.001 0.000 0.289 79 I C -0.866 175.161 176.117 -0.150 0.000 1.026 79 I CA -0.875 60.431 61.300 0.011 0.000 1.078 79 I CB 2.012 40.104 38.000 0.153 0.000 1.249 79 I HN 0.285 nan 8.210 nan 0.000 0.429 80 L N 7.673 128.798 121.223 -0.163 0.000 2.341 80 L HA 0.567 4.908 4.340 0.001 0.000 0.278 80 L C -1.664 175.071 176.870 -0.225 0.000 1.005 80 L CA -0.568 54.134 54.840 -0.230 0.000 0.818 80 L CB 1.942 43.916 42.059 -0.142 0.000 1.259 80 L HN 0.593 nan 8.230 nan 0.000 0.418 81 L N 5.285 126.328 121.223 -0.301 0.000 2.319 81 L HA 0.455 4.796 4.340 0.001 0.000 0.281 81 L C -0.471 176.302 176.870 -0.163 0.000 1.005 81 L CA -0.384 54.334 54.840 -0.204 0.000 0.828 81 L CB 1.561 43.497 42.059 -0.206 0.000 1.227 81 L HN 0.725 nan 8.230 nan 0.000 0.415 82 E N 5.331 125.461 120.200 -0.116 0.000 2.055 82 E HA 0.215 4.566 4.350 0.001 0.000 0.274 82 E C -0.802 175.750 176.600 -0.080 0.000 0.949 82 E CA -0.798 55.547 56.400 -0.092 0.000 0.775 82 E CB 1.276 30.933 29.700 -0.073 0.000 1.097 82 E HN 0.309 nan 8.360 nan 0.000 0.404 83 K N 2.661 123.013 120.400 -0.080 0.000 2.379 83 K HA 0.127 4.448 4.320 0.001 0.000 0.284 83 K C 0.568 177.136 176.600 -0.054 0.000 1.044 83 K CA 0.003 56.244 56.287 -0.077 0.000 0.974 83 K CB 1.094 33.545 32.500 -0.083 0.000 0.962 83 K HN 0.364 nan 8.250 nan 0.000 0.474 84 R N 1.228 121.682 120.500 -0.076 0.000 2.316 84 R HA 0.291 4.632 4.340 0.001 0.000 0.201 84 R C 0.411 176.606 176.300 -0.175 0.000 0.888 84 R CA 0.133 56.194 56.100 -0.064 0.000 1.041 84 R CB 0.319 30.577 30.300 -0.070 0.000 1.115 84 R HN 0.482 nan 8.270 nan 0.000 0.559 85 I N 3.488 123.923 120.570 -0.224 0.000 2.342 85 I HA 0.241 4.412 4.170 0.001 0.000 0.291 85 I C -2.026 173.937 176.117 -0.258 0.000 1.010 85 I CA -2.367 58.736 61.300 -0.329 0.000 1.308 85 I CB 1.131 38.977 38.000 -0.257 0.000 1.400 85 I HN -0.139 nan 8.210 nan 0.000 0.488 86 P HA 0.069 nan 4.420 nan 0.000 0.269 86 P C -0.965 176.147 177.300 -0.314 0.000 1.209 86 P CA -0.215 62.669 63.100 -0.360 0.000 0.776 86 P CB 0.448 31.674 31.700 -0.790 0.000 0.876 87 E N 0.644 120.740 120.200 -0.174 0.000 2.266 87 E HA 0.401 4.752 4.350 0.001 0.000 0.277 87 E C 0.757 177.338 176.600 -0.031 0.000 1.018 87 E CA -0.847 55.532 56.400 -0.035 0.000 0.840 87 E CB 0.476 30.254 29.700 0.130 0.000 1.082 87 E HN 0.734 nan 8.360 nan 0.000 0.395 88 G N 1.759 110.560 108.800 0.002 0.000 2.249 88 G HA2 -0.246 3.714 3.960 0.001 0.000 0.273 88 G HA3 -0.246 3.714 3.960 0.001 0.000 0.273 88 G C 0.523 175.447 174.900 0.041 0.000 1.036 88 G CA 0.357 45.475 45.100 0.029 0.000 0.824 88 G HN 0.692 nan 8.290 nan 0.000 0.504 89 A N -0.948 121.860 122.820 -0.019 0.000 2.545 89 A HA 0.701 5.021 4.320 0.001 0.000 0.263 89 A C 2.043 179.642 177.584 0.024 0.000 1.202 89 A CA 1.379 53.426 52.037 0.016 0.000 0.959 89 A CB 0.114 18.969 19.000 -0.242 0.000 1.124 89 A HN 2.356 nan 8.150 nan 0.000 0.543 90 G N -1.247 107.563 108.800 0.017 0.000 2.141 90 G HA2 -0.173 3.787 3.960 0.001 0.000 0.231 90 G HA3 -0.173 3.787 3.960 0.001 0.000 0.231 90 G C 0.376 175.289 174.900 0.021 0.000 0.984 90 G CA 0.412 45.523 45.100 0.019 0.000 0.660 90 G HN 0.401 nan 8.290 nan 0.000 0.525 91 L N 0.206 121.437 121.223 0.013 0.000 2.664 91 L HA 0.497 4.837 4.340 0.001 0.000 0.233 91 L C 2.202 179.148 176.870 0.127 0.000 1.113 91 L CA 1.381 56.238 54.840 0.028 0.000 0.896 91 L CB -0.340 41.675 42.059 -0.072 0.000 1.163 91 L HN 1.329 nan 8.230 nan 0.000 0.497 92 G N -0.506 108.378 108.800 0.140 0.000 2.153 92 G HA2 -0.321 3.640 3.960 0.001 0.000 0.252 92 G HA3 -0.321 3.640 3.960 0.001 0.000 0.252 92 G C 1.254 176.176 174.900 0.037 0.000 0.994 92 G CA 0.576 45.823 45.100 0.246 0.000 0.698 92 G HN 0.490 nan 8.290 nan 0.000 0.521 93 G N 0.405 109.173 108.800 -0.054 0.000 2.469 93 G HA2 0.071 4.031 3.960 0.001 0.000 0.219 93 G HA3 0.071 4.031 3.960 0.001 0.000 0.219 93 G C 1.843 176.654 174.900 -0.149 0.000 1.150 93 G CA 1.829 46.837 45.100 -0.154 0.000 0.763 93 G HN 1.452 nan 8.290 nan 0.000 0.561 94 G N 0.447 109.223 108.800 -0.041 0.000 2.421 94 G HA2 -0.135 3.826 3.960 0.001 0.000 0.216 94 G HA3 -0.135 3.826 3.960 0.001 0.000 0.216 94 G C 2.148 177.027 174.900 -0.034 0.000 1.171 94 G CA 1.433 46.536 45.100 0.006 0.000 0.775 94 G HN 0.429 nan 8.290 nan 0.000 0.543 95 S N 0.353 116.044 115.700 -0.015 0.000 2.368 95 S HA -0.129 4.342 4.470 0.001 0.000 0.225 95 S C 2.554 177.057 174.600 -0.163 0.000 1.030 95 S CA 1.404 59.626 58.200 0.036 0.000 0.999 95 S CB -0.310 63.060 63.200 0.282 0.000 0.844 95 S HN 0.411 nan 8.310 nan 0.000 0.459 96 S N 1.253 116.542 115.700 -0.685 0.000 2.368 96 S HA -0.153 4.318 4.470 0.001 0.000 0.224 96 S C 1.486 175.837 174.600 -0.416 0.000 1.029 96 S CA 1.298 58.860 58.200 -1.064 0.000 0.988 96 S CB -0.569 61.676 63.200 -1.591 0.000 0.838 96 S HN 0.386 nan 8.310 nan 0.000 0.462 97 D N 1.631 121.869 120.400 -0.270 0.000 2.116 97 D HA -0.094 4.547 4.640 0.001 0.000 0.193 97 D C 2.205 178.462 176.300 -0.072 0.000 0.998 97 D CA 1.516 55.443 54.000 -0.122 0.000 0.836 97 D CB -0.735 40.043 40.800 -0.037 0.000 0.951 97 D HN 0.501 nan 8.370 nan 0.000 0.449 98 A N 0.922 123.707 122.820 -0.059 0.000 1.933 98 A HA -0.017 4.303 4.320 0.001 0.000 0.218 98 A C 2.322 179.871 177.584 -0.059 0.000 1.175 98 A CA 2.236 54.252 52.037 -0.036 0.000 0.628 98 A CB -0.714 18.275 19.000 -0.019 0.000 0.814 98 A HN 0.242 nan 8.150 nan 0.000 0.444 99 A N -1.110 121.666 122.820 -0.072 0.000 1.902 99 A HA -0.194 4.127 4.320 0.001 0.000 0.217 99 A C 2.123 179.648 177.584 -0.097 0.000 1.181 99 A CA 1.709 53.698 52.037 -0.079 0.000 0.623 99 A CB -0.449 18.535 19.000 -0.026 0.000 0.818 99 A HN 0.481 nan 8.150 nan 0.000 0.443 100 Q N -0.398 119.341 119.800 -0.103 0.000 2.119 100 Q HA -0.064 4.277 4.340 0.001 0.000 0.201 100 Q C 2.327 178.271 176.000 -0.094 0.000 0.972 100 Q CA 1.369 57.113 55.803 -0.097 0.000 0.847 100 Q CB -0.728 27.950 28.738 -0.100 0.000 0.903 100 Q HN 0.485 nan 8.270 nan 0.000 0.433 101 V N 1.344 121.212 119.914 -0.077 0.000 2.295 101 V HA -0.250 3.871 4.120 0.001 0.000 0.246 101 V C 2.447 178.456 176.094 -0.141 0.000 1.049 101 V CA 1.355 63.608 62.300 -0.078 0.000 1.024 101 V CB -0.630 31.176 31.823 -0.029 0.000 0.648 101 V HN 0.270 nan 8.190 nan 0.000 0.447 102 L N -0.806 120.343 121.223 -0.124 0.000 2.012 102 L HA -0.234 4.107 4.340 0.001 0.000 0.210 102 L C 2.407 179.164 176.870 -0.189 0.000 1.073 102 L CA 1.690 56.444 54.840 -0.143 0.000 0.748 102 L CB -0.575 41.435 42.059 -0.082 0.000 0.891 102 L HN 0.307 nan 8.230 nan 0.000 0.431 103 L N -0.709 120.428 121.223 -0.143 0.000 2.093 103 L HA -0.141 4.199 4.340 0.001 0.000 0.208 103 L C 2.847 179.633 176.870 -0.141 0.000 1.085 103 L CA 0.993 55.761 54.840 -0.120 0.000 0.755 103 L CB -0.667 41.336 42.059 -0.094 0.000 0.904 103 L HN 0.216 nan 8.230 nan 0.000 0.435 104 A N 0.080 122.807 122.820 -0.154 0.000 1.902 104 A HA -0.143 4.177 4.320 0.001 0.000 0.217 104 A C 2.247 179.700 177.584 -0.218 0.000 1.181 104 A CA 1.370 53.314 52.037 -0.156 0.000 0.623 104 A CB -0.646 18.278 19.000 -0.127 0.000 0.818 104 A HN 0.347 nan 8.150 nan 0.000 0.443 105 L N -0.899 120.120 121.223 -0.339 0.000 2.141 105 L HA -0.204 4.137 4.340 0.001 0.000 0.209 105 L C 2.853 179.407 176.870 -0.527 0.000 1.094 105 L CA 1.541 56.067 54.840 -0.525 0.000 0.763 105 L CB -0.458 41.022 42.059 -0.965 0.000 0.908 105 L HN 0.608 nan 8.230 nan 0.000 0.437 106 Q N 0.249 119.799 119.800 -0.417 0.000 2.096 106 Q HA -0.259 4.081 4.340 0.001 0.000 0.204 106 Q C 2.232 178.223 176.000 -0.014 0.000 0.982 106 Q CA 2.058 57.831 55.803 -0.051 0.000 0.850 106 Q CB -0.056 28.691 28.738 0.014 0.000 0.901 106 Q HN 0.527 nan 8.270 nan 0.000 0.422 107 A N 0.263 123.035 122.820 -0.080 0.000 1.929 107 A HA -0.076 4.244 4.320 0.001 0.000 0.216 107 A C 1.981 179.504 177.584 -0.103 0.000 1.176 107 A CA 0.924 52.919 52.037 -0.070 0.000 0.628 107 A CB -0.425 18.525 19.000 -0.083 0.000 0.816 107 A HN 0.434 nan 8.150 nan 0.000 0.444 108 L N -2.757 118.358 121.223 -0.181 0.000 2.131 108 L HA -0.001 4.340 4.340 0.001 0.000 0.206 108 L C 0.420 177.062 176.870 -0.381 0.000 1.087 108 L CA 0.816 55.448 54.840 -0.348 0.000 0.767 108 L CB -0.045 41.700 42.059 -0.523 0.000 0.917 108 L HN 0.478 nan 8.230 nan 0.000 0.441 109 Y N 0.018 120.323 120.300 0.010 0.000 2.511 109 Y HA 0.266 4.816 4.550 0.001 0.000 0.356 109 Y C -2.138 173.860 175.900 0.162 0.000 1.002 109 Y CA -2.425 55.731 58.100 0.093 0.000 1.127 109 Y CB 0.548 39.101 38.460 0.156 0.000 1.137 109 Y HN -0.036 nan 8.280 nan 0.000 0.652 110 P HA 0.110 nan 4.420 nan 0.000 0.267 110 P C 0.149 177.541 177.300 0.154 0.000 1.205 110 P CA 0.428 63.633 63.100 0.176 0.000 0.765 110 P CB 1.759 33.517 31.700 0.096 0.000 0.828 111 A N 2.896 125.789 122.820 0.122 0.000 2.519 111 A HA 0.147 4.468 4.320 0.001 0.000 0.236 111 A C 0.517 178.101 177.584 -0.001 0.000 0.875 111 A CA -0.293 51.769 52.037 0.041 0.000 1.172 111 A CB -0.311 18.689 19.000 -0.001 0.000 1.211 111 A HN 0.472 nan 8.150 nan 0.000 0.454 112 E N -0.502 119.713 120.200 0.026 0.000 2.586 112 E HA -0.167 4.184 4.350 0.001 0.000 0.259 112 E C -0.124 176.467 176.600 -0.015 0.000 1.107 112 E CA 0.934 57.342 56.400 0.013 0.000 0.754 112 E CB -2.254 27.448 29.700 0.004 0.000 1.335 112 E HN 0.479 nan 8.360 nan 0.000 0.411 113 V N 1.567 121.456 119.914 -0.041 0.000 2.572 113 V HA -0.006 4.115 4.120 0.001 0.000 0.291 113 V C 0.882 176.975 176.094 -0.002 0.000 1.039 113 V CA 0.154 62.391 62.300 -0.106 0.000 1.055 113 V CB 1.190 32.810 31.823 -0.338 0.000 0.969 113 V HN 0.110 nan 8.190 nan 0.000 0.482 114 D N 4.188 124.587 120.400 -0.002 0.000 2.402 114 D HA 0.096 4.736 4.640 0.001 0.000 0.235 114 D C 0.680 177.021 176.300 0.069 0.000 1.226 114 D CA -0.253 53.782 54.000 0.059 0.000 0.918 114 D CB 1.113 41.942 40.800 0.049 0.000 1.043 114 D HN 0.315 nan 8.370 nan 0.000 0.506 115 L N 3.818 125.093 121.223 0.086 0.000 2.131 115 L HA -0.069 4.271 4.340 0.001 0.000 0.210 115 L C 1.798 178.585 176.870 -0.138 0.000 1.092 115 L CA 1.252 56.077 54.840 -0.026 0.000 0.759 115 L CB -0.600 41.391 42.059 -0.115 0.000 0.903 115 L HN 0.438 nan 8.230 nan 0.000 0.435 116 F N -1.016 118.943 119.950 0.014 0.000 2.206 116 F HA -0.123 4.404 4.527 0.001 0.000 0.298 116 F C 2.395 178.194 175.800 -0.001 0.000 1.090 116 F CA 0.988 58.989 58.000 0.003 0.000 1.323 116 F CB -0.799 38.198 39.000 -0.005 0.000 1.028 116 F HN 0.066 nan 8.300 nan 0.000 0.492 117 A N 0.473 123.380 122.820 0.145 0.000 1.883 117 A HA -0.157 4.164 4.320 0.001 0.000 0.217 117 A C 2.241 179.841 177.584 0.027 0.000 1.186 117 A CA 1.514 53.592 52.037 0.069 0.000 0.624 117 A CB -1.102 17.924 19.000 0.044 0.000 0.822 117 A HN 0.366 nan 8.150 nan 0.000 0.444 118 L N -0.878 120.349 121.223 0.007 0.000 2.042 118 L HA -0.228 4.112 4.340 0.001 0.000 0.210 118 L C 3.108 179.967 176.870 -0.018 0.000 1.076 118 L CA 1.231 56.065 54.840 -0.009 0.000 0.749 118 L CB -0.776 41.281 42.059 -0.002 0.000 0.893 118 L HN 0.468 nan 8.230 nan 0.000 0.432 119 A N 0.162 122.955 122.820 -0.045 0.000 1.902 119 A HA -0.191 4.129 4.320 0.001 0.000 0.217 119 A C 2.398 179.976 177.584 -0.009 0.000 1.181 119 A CA 1.381 53.385 52.037 -0.055 0.000 0.623 119 A CB -0.448 18.466 19.000 -0.143 0.000 0.818 119 A HN 0.326 nan 8.150 nan 0.000 0.443 120 R N -1.038 119.473 120.500 0.018 0.000 2.115 120 R HA -0.065 4.275 4.340 0.001 0.000 0.230 120 R C 2.182 178.485 176.300 0.004 0.000 1.111 120 R CA 1.584 57.697 56.100 0.021 0.000 0.976 120 R CB -0.629 29.695 30.300 0.039 0.000 0.870 120 R HN 0.517 nan 8.270 nan 0.000 0.445 121 T N 1.705 116.260 114.554 0.002 0.000 2.708 121 T HA -0.102 4.248 4.350 0.001 0.000 0.266 121 T C 1.855 176.551 174.700 -0.007 0.000 1.037 121 T CA 1.128 63.225 62.100 -0.005 0.000 1.146 121 T CB -0.115 68.748 68.868 -0.007 0.000 0.865 121 T HN 0.134 nan 8.240 nan 0.000 0.435 122 L N 0.231 121.450 121.223 -0.007 0.000 2.141 122 L HA 0.143 4.484 4.340 0.001 0.000 0.209 122 L C 1.872 178.739 176.870 -0.005 0.000 1.094 122 L CA 0.706 55.543 54.840 -0.006 0.000 0.763 122 L CB -1.086 40.969 42.059 -0.006 0.000 0.908 122 L HN 0.551 nan 8.230 nan 0.000 0.437 123 G N -1.097 107.700 108.800 -0.005 0.000 2.525 123 G HA2 -0.096 3.865 3.960 0.001 0.000 0.248 123 G HA3 -0.096 3.865 3.960 0.001 0.000 0.248 123 G C 0.446 175.347 174.900 0.001 0.000 1.238 123 G CA -0.121 44.973 45.100 -0.009 0.000 0.926 123 G HN 0.916 nan 8.290 nan 0.000 0.574 124 A N -1.967 120.849 122.820 -0.005 0.000 5.395 124 A HA -0.229 4.092 4.320 0.001 0.000 0.324 124 A C 1.189 178.781 177.584 0.014 0.000 1.813 124 A CA 2.608 54.653 52.037 0.014 0.000 0.714 124 A CB -1.431 17.593 19.000 0.041 0.000 1.374 124 A HN 1.822 nan 8.150 nan 0.000 0.390 125 D N -0.568 119.875 120.400 0.072 0.000 2.463 125 D HA 0.371 5.012 4.640 0.001 0.000 0.224 125 D C 1.440 177.854 176.300 0.191 0.000 1.174 125 D CA 0.630 54.664 54.000 0.056 0.000 0.829 125 D CB 0.175 41.019 40.800 0.074 0.000 0.993 125 D HN 0.295 nan 8.370 nan 0.000 0.497 126 V N 1.554 121.549 119.914 0.134 0.000 2.295 126 V HA -0.159 3.962 4.120 0.001 0.000 0.246 126 V C -0.569 175.549 176.094 0.040 0.000 1.049 126 V CA 1.546 63.916 62.300 0.116 0.000 1.024 126 V CB -1.371 30.471 31.823 0.030 0.000 0.648 126 V HN 0.164 nan 8.190 nan 0.000 0.447 127 P HA -0.196 nan 4.420 nan 0.000 0.216 127 P C 1.739 179.074 177.300 0.058 0.000 1.150 127 P CA 1.495 64.624 63.100 0.047 0.000 0.837 127 P CB -0.160 31.616 31.700 0.127 0.000 0.786 128 F N -0.265 119.577 119.950 -0.180 0.000 2.075 128 F HA -0.176 4.351 4.527 0.001 0.000 0.297 128 F C 1.912 177.528 175.800 -0.308 0.000 1.113 128 F CA 1.479 59.266 58.000 -0.354 0.000 1.218 128 F CB -1.112 37.429 39.000 -0.764 0.000 0.984 128 F HN -0.242 nan 8.300 nan 0.000 0.472 129 F N 0.613 120.352 119.950 -0.351 0.000 2.269 129 F HA -0.127 4.401 4.527 0.001 0.000 0.301 129 F C 2.169 177.766 175.800 -0.339 0.000 1.082 129 F CA 1.015 58.757 58.000 -0.430 0.000 1.360 129 F CB -0.920 37.984 39.000 -0.161 0.000 1.041 129 F HN -0.002 nan 8.300 nan 0.000 0.512 130 L N -0.662 120.491 121.223 -0.117 0.000 2.191 130 L HA -0.224 4.116 4.340 0.001 0.000 0.212 130 L C 2.210 179.051 176.870 -0.047 0.000 1.103 130 L CA 0.845 55.593 54.840 -0.153 0.000 0.769 130 L CB -0.634 41.141 42.059 -0.473 0.000 0.908 130 L HN 0.199 nan 8.230 nan 0.000 0.438 131 L N -0.270 120.899 121.223 -0.090 0.000 2.141 131 L HA -0.062 4.278 4.340 0.001 0.000 0.209 131 L C 1.669 178.467 176.870 -0.120 0.000 1.094 131 L CA 0.910 55.709 54.840 -0.068 0.000 0.763 131 L CB -0.929 41.043 42.059 -0.145 0.000 0.908 131 L HN 0.496 nan 8.230 nan 0.000 0.437 132 G N 1.108 109.781 108.800 -0.211 0.000 2.198 132 G HA2 -0.287 3.674 3.960 0.001 0.000 0.260 132 G HA3 -0.287 3.674 3.960 0.001 0.000 0.260 132 G C 0.257 175.084 174.900 -0.123 0.000 1.025 132 G CA 0.715 45.732 45.100 -0.139 0.000 0.769 132 G HN 0.586 nan 8.290 nan 0.000 0.507 133 R N -1.920 118.468 120.500 -0.187 0.000 2.756 133 R HA 0.678 5.019 4.340 0.001 0.000 0.273 133 R C 0.492 176.797 176.300 0.008 0.000 1.030 133 R CA -0.590 55.473 56.100 -0.062 0.000 0.887 133 R CB -0.003 30.285 30.300 -0.021 0.000 1.274 133 R HN 0.861 nan 8.270 nan 0.000 0.461 134 G N -0.330 108.541 108.800 0.120 0.000 2.634 134 G HA2 0.511 4.472 3.960 0.001 0.000 0.255 134 G HA3 0.511 4.472 3.960 0.001 0.000 0.255 134 G C -0.805 174.263 174.900 0.280 0.000 1.205 134 G CA -0.031 45.220 45.100 0.252 0.000 0.884 134 G HN 0.735 nan 8.290 nan 0.000 0.549 135 A N -0.195 122.815 122.820 0.316 0.000 2.594 135 A HA 0.680 5.001 4.320 0.001 0.000 0.295 135 A C -0.660 177.009 177.584 0.143 0.000 1.071 135 A CA -0.609 51.562 52.037 0.224 0.000 0.685 135 A CB 1.705 20.880 19.000 0.292 0.000 1.285 135 A HN 0.744 nan 8.150 nan 0.000 0.405 136 E N 1.073 121.335 120.200 0.104 0.000 2.175 136 E HA 0.660 5.011 4.350 0.001 0.000 0.278 136 E C -0.433 176.235 176.600 0.112 0.000 0.969 136 E CA -0.528 55.913 56.400 0.070 0.000 0.796 136 E CB 1.384 31.131 29.700 0.080 0.000 1.104 136 E HN 0.999 nan 8.360 nan 0.000 0.395 137 A N 4.813 127.700 122.820 0.110 0.000 2.386 137 A HA 0.703 5.023 4.320 0.001 0.000 0.311 137 A C -0.665 177.007 177.584 0.146 0.000 1.068 137 A CA -0.702 51.424 52.037 0.148 0.000 0.743 137 A CB 1.372 20.545 19.000 0.289 0.000 1.258 137 A HN 0.782 nan 8.150 nan 0.000 0.429 138 R N 0.157 120.722 120.500 0.108 0.000 3.212 138 R HA 0.801 5.141 4.340 0.001 0.000 0.240 138 R C 0.902 177.215 176.300 0.022 0.000 1.470 138 R CA -0.235 55.908 56.100 0.072 0.000 1.041 138 R CB 0.646 30.977 30.300 0.051 0.000 1.494 138 R HN 1.737 nan 8.270 nan 0.000 0.502 139 G N 0.029 108.822 108.800 -0.012 0.000 2.591 139 G HA2 -0.343 3.617 3.960 0.001 0.000 0.298 139 G HA3 -0.343 3.617 3.960 0.001 0.000 0.298 139 G C 0.546 175.413 174.900 -0.055 0.000 1.195 139 G CA 0.502 45.582 45.100 -0.033 0.000 0.989 139 G HN 0.797 nan 8.290 nan 0.000 0.551 140 V N -1.430 118.439 119.914 -0.074 0.000 3.514 140 V HA 0.609 4.729 4.120 0.001 0.000 0.301 140 V C 1.784 177.849 176.094 -0.048 0.000 1.346 140 V CA 1.326 63.564 62.300 -0.103 0.000 1.156 140 V CB -0.353 31.332 31.823 -0.231 0.000 1.029 140 V HN 2.893 nan 8.190 nan 0.000 0.428 141 G N 1.321 110.127 108.800 0.011 0.000 2.192 141 G HA2 -0.226 3.734 3.960 0.001 0.000 0.193 141 G HA3 -0.226 3.734 3.960 0.001 0.000 0.193 141 G C 0.791 175.733 174.900 0.070 0.000 0.999 141 G CA 0.341 45.511 45.100 0.116 0.000 0.659 141 G HN 0.712 nan 8.290 nan 0.000 0.503 142 E N 0.940 121.136 120.200 -0.007 0.000 2.452 142 E HA 0.102 4.452 4.350 0.001 0.000 0.197 142 E C 0.920 177.508 176.600 -0.019 0.000 1.022 142 E CA -0.140 56.236 56.400 -0.040 0.000 0.890 142 E CB 0.031 29.700 29.700 -0.051 0.000 0.918 142 E HN 0.522 nan 8.360 nan 0.000 0.496 143 R N 1.462 121.964 120.500 0.004 0.000 2.235 143 R HA 0.438 4.779 4.340 0.001 0.000 0.338 143 R C -0.357 175.962 176.300 0.031 0.000 1.087 143 R CA -0.187 55.921 56.100 0.013 0.000 0.948 143 R CB 0.698 31.006 30.300 0.015 0.000 1.099 143 R HN 0.078 nan 8.270 nan 0.000 0.483 144 L N 2.695 123.932 121.223 0.023 0.000 2.325 144 L HA 0.511 4.852 4.340 0.001 0.000 0.278 144 L C 0.010 176.902 176.870 0.038 0.000 1.023 144 L CA -0.739 54.125 54.840 0.040 0.000 0.811 144 L CB 1.650 43.731 42.059 0.037 0.000 1.249 144 L HN 0.401 nan 8.230 nan 0.000 0.431 145 K N 3.688 124.123 120.400 0.057 0.000 2.471 145 K HA 0.509 4.830 4.320 0.001 0.000 0.252 145 K C -2.704 173.932 176.600 0.059 0.000 0.938 145 K CA -1.729 54.585 56.287 0.045 0.000 0.796 145 K CB 2.425 34.955 32.500 0.049 0.000 1.161 145 K HN 0.136 nan 8.250 nan 0.000 0.425 146 P HA 0.025 nan 4.420 nan 0.000 0.267 146 P C -1.318 176.015 177.300 0.054 0.000 1.200 146 P CA -0.409 62.721 63.100 0.050 0.000 0.772 146 P CB 0.473 32.185 31.700 0.020 0.000 0.855 147 L N 2.236 123.499 121.223 0.066 0.000 2.470 147 L HA 0.668 5.009 4.340 0.001 0.000 0.268 147 L C -1.018 175.885 176.870 0.055 0.000 0.964 147 L CA -0.994 53.881 54.840 0.059 0.000 0.839 147 L CB 1.596 43.694 42.059 0.064 0.000 1.276 147 L HN 0.397 nan 8.230 nan 0.000 0.403 148 A N 6.107 128.952 122.820 0.043 0.000 2.354 148 A HA 0.669 4.990 4.320 0.001 0.000 0.281 148 A C -0.849 176.761 177.584 0.043 0.000 1.174 148 A CA -0.211 51.850 52.037 0.039 0.000 0.828 148 A CB -0.158 18.860 19.000 0.030 0.000 1.099 148 A HN 0.711 nan 8.150 nan 0.000 0.516 149 L N 4.821 126.072 121.223 0.048 0.000 2.322 149 L HA 0.439 4.779 4.340 0.001 0.000 0.281 149 L C -2.062 174.837 176.870 0.048 0.000 1.014 149 L CA -2.180 52.691 54.840 0.050 0.000 0.815 149 L CB 2.140 44.234 42.059 0.059 0.000 1.247 149 L HN 0.506 nan 8.230 nan 0.000 0.421 150 P HA 0.124 nan 4.420 nan 0.000 0.268 150 P C -2.609 174.725 177.300 0.056 0.000 1.204 150 P CA -1.234 61.894 63.100 0.047 0.000 0.768 150 P CB -0.100 31.628 31.700 0.047 0.000 0.842 151 P HA 0.077 nan 4.420 nan 0.000 0.276 151 P C -0.465 176.878 177.300 0.071 0.000 1.243 151 P CA 0.053 63.188 63.100 0.059 0.000 0.768 151 P CB 0.720 32.446 31.700 0.043 0.000 0.856 152 V N 1.005 120.975 119.914 0.094 0.000 2.925 152 V HA 0.678 4.798 4.120 0.001 0.000 0.311 152 V C -2.868 173.311 176.094 0.141 0.000 1.104 152 V CA -3.167 59.200 62.300 0.111 0.000 0.954 152 V CB 2.015 33.910 31.823 0.120 0.000 1.022 152 V HN 0.243 nan 8.190 nan 0.000 0.427 153 P HA 0.619 nan 4.420 nan 0.000 0.276 153 P C -0.461 176.963 177.300 0.207 0.000 1.230 153 P CA 0.306 63.503 63.100 0.161 0.000 0.776 153 P CB 1.334 33.114 31.700 0.133 0.000 0.888 154 A N 2.505 125.496 122.820 0.285 0.000 2.602 154 A HA 0.710 5.031 4.320 0.001 0.000 0.290 154 A C -1.501 176.306 177.584 0.372 0.000 1.114 154 A CA -0.585 51.650 52.037 0.330 0.000 0.683 154 A CB 1.371 20.602 19.000 0.384 0.000 1.281 154 A HN 0.277 nan 8.150 nan 0.000 0.416 155 V N 0.350 120.424 119.914 0.267 0.000 2.638 155 V HA 0.571 4.691 4.120 0.001 0.000 0.306 155 V C -0.703 175.503 176.094 0.187 0.000 1.052 155 V CA -0.547 61.911 62.300 0.263 0.000 0.885 155 V CB 1.712 33.641 31.823 0.176 0.000 0.999 155 V HN 0.742 nan 8.190 nan 0.000 0.424 156 V N 4.957 124.993 119.914 0.204 0.000 2.513 156 V HA 0.560 4.681 4.120 0.001 0.000 0.299 156 V C -0.834 175.588 176.094 0.546 0.000 1.035 156 V CA -0.540 61.892 62.300 0.221 0.000 0.889 156 V CB 1.695 33.451 31.823 -0.112 0.000 0.988 156 V HN 0.712 nan 8.190 nan 0.000 0.440 157 F N 5.759 125.927 119.950 0.363 0.000 2.540 157 F HA 0.705 5.232 4.527 0.001 0.000 0.317 157 F C -1.372 174.721 175.800 0.489 0.000 1.104 157 F CA -1.229 56.980 58.000 0.349 0.000 0.913 157 F CB 1.760 40.873 39.000 0.189 0.000 1.170 157 F HN 0.407 nan 8.300 nan 0.000 0.450 158 F N 9.238 128.848 119.950 -0.567 0.000 2.445 158 F HA 0.561 5.089 4.527 0.001 0.000 0.348 158 F C -2.150 173.210 175.800 -0.733 0.000 1.125 158 F CA -3.093 54.697 58.000 -0.350 0.000 0.983 158 F CB 1.542 40.590 39.000 0.080 0.000 1.198 158 F HN 0.299 nan 8.300 nan 0.000 0.436 159 P HA 0.168 nan 4.420 nan 0.000 0.245 159 P C 0.653 177.527 177.300 -0.709 0.000 1.206 159 P CA 0.876 63.599 63.100 -0.628 0.000 0.781 159 P CB 0.275 31.910 31.700 -0.109 0.000 0.994 160 G N 0.666 108.629 108.800 -1.396 0.000 2.298 160 G HA2 -0.224 3.737 3.960 0.001 0.000 0.287 160 G HA3 -0.224 3.737 3.960 0.001 0.000 0.287 160 G C -0.241 174.441 174.900 -0.364 0.000 1.075 160 G CA -0.186 44.370 45.100 -0.906 0.000 0.960 160 G HN 0.360 nan 8.290 nan 0.000 0.502 161 L N 0.196 121.257 121.223 -0.270 0.000 2.457 161 L HA 0.445 4.785 4.340 0.001 0.000 0.252 161 L C 0.508 177.318 176.870 -0.100 0.000 1.132 161 L CA -1.046 53.702 54.840 -0.152 0.000 0.938 161 L CB 1.075 43.044 42.059 -0.150 0.000 1.246 161 L HN 0.216 nan 8.230 nan 0.000 0.476 162 R N 2.408 122.885 120.500 -0.040 0.000 2.265 162 R HA 0.635 4.976 4.340 0.001 0.000 0.314 162 R C -0.769 175.500 176.300 -0.051 0.000 1.053 162 R CA -0.337 55.768 56.100 0.008 0.000 0.931 162 R CB 1.153 31.501 30.300 0.079 0.000 1.024 162 R HN 0.302 nan 8.270 nan 0.000 0.457 163 V N 1.788 121.668 119.914 -0.057 0.000 3.001 163 V HA 0.754 4.875 4.120 0.001 0.000 0.314 163 V C -2.455 173.663 176.094 0.040 0.000 1.099 163 V CA -2.835 59.455 62.300 -0.018 0.000 0.989 163 V CB 1.699 33.496 31.823 -0.043 0.000 1.040 163 V HN 0.733 nan 8.190 nan 0.000 0.434 164 P HA 0.153 nan 4.420 nan 0.000 0.265 164 P C 1.164 178.527 177.300 0.104 0.000 1.193 164 P CA 0.635 63.781 63.100 0.077 0.000 0.765 164 P CB 0.755 32.502 31.700 0.079 0.000 0.823 165 T N 1.393 116.014 114.554 0.112 0.000 2.833 165 T HA -0.050 4.300 4.350 0.001 0.000 0.269 165 T C -0.950 173.899 174.700 0.248 0.000 1.054 165 T CA 1.187 63.384 62.100 0.162 0.000 1.135 165 T CB -1.790 67.174 68.868 0.161 0.000 0.869 165 T HN 0.243 nan 8.240 nan 0.000 0.466 166 P HA 0.059 nan 4.420 nan 0.000 0.220 166 P C 1.759 179.201 177.300 0.237 0.000 1.148 166 P CA 0.468 63.714 63.100 0.244 0.000 0.803 166 P CB -0.284 31.512 31.700 0.160 0.000 0.782 167 L N -0.367 120.965 121.223 0.182 0.000 1.990 167 L HA -0.203 4.137 4.340 0.001 0.000 0.213 167 L C 2.018 178.977 176.870 0.149 0.000 1.072 167 L CA 1.867 56.805 54.840 0.163 0.000 0.755 167 L CB -0.699 41.465 42.059 0.174 0.000 0.889 167 L HN -0.158 nan 8.230 nan 0.000 0.432 168 V N -1.114 118.875 119.914 0.125 0.000 2.407 168 V HA -0.312 3.808 4.120 0.001 0.000 0.248 168 V C 2.165 178.201 176.094 -0.097 0.000 1.055 168 V CA 1.796 64.100 62.300 0.006 0.000 1.049 168 V CB -1.051 30.726 31.823 -0.076 0.000 0.662 168 V HN 0.428 nan 8.190 nan 0.000 0.455 169 Y N 0.513 120.848 120.300 0.059 0.000 2.200 169 Y HA -0.114 4.437 4.550 0.001 0.000 0.290 169 Y C 2.740 178.691 175.900 0.084 0.000 1.137 169 Y CA 1.406 59.532 58.100 0.044 0.000 1.163 169 Y CB -0.388 38.148 38.460 0.127 0.000 0.988 169 Y HN 0.063 nan 8.280 nan 0.000 0.518 170 R N -0.429 120.222 120.500 0.250 0.000 2.152 170 R HA -0.111 4.230 4.340 0.001 0.000 0.232 170 R C 2.185 178.558 176.300 0.122 0.000 1.117 170 R CA 0.975 57.187 56.100 0.186 0.000 0.981 170 R CB -0.370 30.015 30.300 0.142 0.000 0.870 170 R HN 0.287 nan 8.270 nan 0.000 0.451 171 A N 0.629 123.494 122.820 0.075 0.000 2.169 171 A HA 0.075 4.396 4.320 0.001 0.000 0.212 171 A C 0.849 178.431 177.584 -0.004 0.000 1.153 171 A CA 0.030 52.081 52.037 0.024 0.000 0.756 171 A CB 0.270 19.270 19.000 0.001 0.000 0.813 171 A HN 0.008 nan 8.150 nan 0.000 0.471 172 V N 1.979 121.889 119.914 -0.007 0.000 2.740 172 V HA 0.160 4.281 4.120 0.001 0.000 0.303 172 V C 0.345 176.444 176.094 0.007 0.000 1.054 172 V CA 0.216 62.493 62.300 -0.039 0.000 1.106 172 V CB 0.453 32.184 31.823 -0.153 0.000 0.957 172 V HN 0.471 nan 8.190 nan 0.000 0.486 173 R N 4.467 124.922 120.500 -0.075 0.000 2.854 173 R HA 0.385 4.726 4.340 0.001 0.000 0.271 173 R C -2.017 173.974 176.300 -0.514 0.000 0.994 173 R CA -2.345 53.655 56.100 -0.168 0.000 0.945 173 R CB 1.046 31.269 30.300 -0.128 0.000 1.194 173 R HN 0.282 nan 8.270 nan 0.000 0.476 174 P HA -0.165 nan 4.420 nan 0.000 0.218 174 P C 0.704 177.539 177.300 -0.774 0.000 1.146 174 P CA 1.207 63.537 63.100 -1.284 0.000 0.820 174 P CB 0.454 31.825 31.700 -0.547 0.000 0.778 175 E N -0.798 119.166 120.200 -0.393 0.000 2.418 175 E HA -0.119 4.232 4.350 0.001 0.000 0.197 175 E C 1.146 177.652 176.600 -0.157 0.000 1.026 175 E CA 0.779 57.050 56.400 -0.214 0.000 0.862 175 E CB -0.671 28.945 29.700 -0.140 0.000 0.799 175 E HN 0.216 nan 8.360 nan 0.000 0.518 176 D N -0.850 119.443 120.400 -0.180 0.000 2.354 176 D HA -0.022 4.619 4.640 0.001 0.000 0.209 176 D C -0.044 176.348 176.300 0.153 0.000 1.015 176 D CA 0.074 54.055 54.000 -0.032 0.000 0.867 176 D CB 0.012 40.798 40.800 -0.024 0.000 0.933 176 D HN 0.214 nan 8.370 nan 0.000 0.520 177 F N 1.245 121.218 119.950 0.038 0.000 2.572 177 F HA 0.271 4.799 4.527 0.001 0.000 0.370 177 F C 1.629 177.473 175.800 0.072 0.000 1.103 177 F CA -0.507 57.544 58.000 0.086 0.000 1.286 177 F CB 0.907 39.984 39.000 0.128 0.000 1.105 177 F HN -0.182 nan 8.300 nan 0.000 0.583 178 G N 3.273 112.266 108.800 0.322 0.000 2.644 178 G HA2 0.645 4.605 3.960 0.001 0.000 0.307 178 G HA3 0.645 4.605 3.960 0.001 0.000 0.307 178 G C -2.897 172.166 174.900 0.271 0.000 1.250 178 G CA -1.453 43.787 45.100 0.235 0.000 0.996 178 G HN 0.291 nan 8.290 nan 0.000 0.489 179 P HA 0.264 nan 4.420 nan 0.000 0.293 179 P C -0.794 176.754 177.300 0.414 0.000 1.304 179 P CA -0.543 62.718 63.100 0.267 0.000 0.767 179 P CB 0.886 32.697 31.700 0.185 0.000 1.247 180 D N -0.558 120.023 120.400 0.301 0.000 2.400 180 D HA 0.136 4.777 4.640 0.001 0.000 0.238 180 D C 0.291 176.872 176.300 0.467 0.000 1.157 180 D CA 0.200 54.406 54.000 0.343 0.000 0.889 180 D CB 0.025 40.879 40.800 0.090 0.000 1.199 180 D HN 0.192 nan 8.370 nan 0.000 0.436 181 L N 3.331 124.801 121.223 0.412 0.000 2.426 181 L HA 0.185 4.526 4.340 0.001 0.000 0.271 181 L C -1.691 175.290 176.870 0.186 0.000 1.169 181 L CA -1.398 53.464 54.840 0.036 0.000 0.836 181 L CB 0.281 42.126 42.059 -0.358 0.000 1.112 181 L HN 0.205 nan 8.230 nan 0.000 0.465 182 P HA 0.065 nan 4.420 nan 0.000 0.256 182 P C 0.894 178.248 177.300 0.091 0.000 1.689 182 P CA -0.199 62.992 63.100 0.151 0.000 1.124 182 P CB 0.765 32.562 31.700 0.163 0.000 1.766 183 V N 2.588 122.558 119.914 0.093 0.000 2.255 183 V HA -0.236 3.885 4.120 0.001 0.000 0.247 183 V C 2.520 178.642 176.094 0.046 0.000 1.051 183 V CA 1.879 64.210 62.300 0.053 0.000 1.018 183 V CB -0.804 31.063 31.823 0.073 0.000 0.641 183 V HN 0.338 nan 8.190 nan 0.000 0.445 184 E N 0.203 120.435 120.200 0.054 0.000 2.077 184 E HA -0.140 4.211 4.350 0.001 0.000 0.193 184 E C 2.333 178.954 176.600 0.035 0.000 0.989 184 E CA 1.543 57.968 56.400 0.042 0.000 0.800 184 E CB -0.697 29.029 29.700 0.043 0.000 0.746 184 E HN 0.565 nan 8.360 nan 0.000 0.452 185 A N 0.665 123.509 122.820 0.040 0.000 1.933 185 A HA -0.136 4.185 4.320 0.001 0.000 0.218 185 A C 2.345 179.935 177.584 0.009 0.000 1.175 185 A CA 1.082 53.137 52.037 0.030 0.000 0.628 185 A CB -0.588 18.440 19.000 0.045 0.000 0.814 185 A HN 0.207 nan 8.150 nan 0.000 0.444 186 I N -0.877 119.699 120.570 0.009 0.000 2.202 186 I HA -0.226 3.944 4.170 0.001 0.000 0.242 186 I C 2.207 178.320 176.117 -0.007 0.000 1.091 186 I CA 0.791 62.076 61.300 -0.024 0.000 1.368 186 I CB -0.272 37.736 38.000 0.013 0.000 1.058 186 I HN 0.211 nan 8.210 nan 0.000 0.410 187 L N 0.456 121.690 121.223 0.018 0.000 2.042 187 L HA -0.240 4.101 4.340 0.001 0.000 0.210 187 L C 2.460 179.342 176.870 0.021 0.000 1.076 187 L CA 1.766 56.622 54.840 0.026 0.000 0.749 187 L CB -0.953 41.125 42.059 0.031 0.000 0.893 187 L HN 0.265 nan 8.230 nan 0.000 0.432 188 E N -0.891 119.319 120.200 0.016 0.000 2.077 188 E HA -0.235 4.115 4.350 0.001 0.000 0.193 188 E C 2.210 178.815 176.600 0.008 0.000 0.989 188 E CA 1.120 57.529 56.400 0.015 0.000 0.800 188 E CB -0.026 29.683 29.700 0.015 0.000 0.746 188 E HN 0.485 nan 8.360 nan 0.000 0.452 189 A N 0.494 123.309 122.820 -0.009 0.000 1.933 189 A HA -0.168 4.153 4.320 0.001 0.000 0.218 189 A C 2.045 179.624 177.584 -0.009 0.000 1.175 189 A CA 0.960 52.983 52.037 -0.024 0.000 0.628 189 A CB -0.480 18.478 19.000 -0.070 0.000 0.814 189 A HN 0.204 nan 8.150 nan 0.000 0.444 190 L N -0.401 120.824 121.223 0.003 0.000 2.012 190 L HA -0.155 4.186 4.340 0.001 0.000 0.210 190 L C 2.969 179.865 176.870 0.044 0.000 1.073 190 L CA 2.086 56.948 54.840 0.038 0.000 0.748 190 L CB -0.700 41.395 42.059 0.060 0.000 0.891 190 L HN 0.383 nan 8.230 nan 0.000 0.431 191 A N -1.122 121.719 122.820 0.036 0.000 2.014 191 A HA -0.140 4.181 4.320 0.001 0.000 0.218 191 A C 2.341 179.946 177.584 0.034 0.000 1.163 191 A CA 1.235 53.294 52.037 0.037 0.000 0.652 191 A CB -0.404 18.615 19.000 0.032 0.000 0.808 191 A HN 0.378 nan 8.150 nan 0.000 0.449 192 R N -1.496 119.021 120.500 0.027 0.000 2.297 192 R HA 0.215 4.556 4.340 0.001 0.000 0.197 192 R C 1.103 177.420 176.300 0.028 0.000 0.943 192 R CA 0.522 56.636 56.100 0.024 0.000 1.038 192 R CB 0.035 30.346 30.300 0.017 0.000 0.957 192 R HN 0.623 nan 8.270 nan 0.000 0.484 193 G N 1.776 110.596 108.800 0.034 0.000 2.198 193 G HA2 -0.293 3.668 3.960 0.001 0.000 0.257 193 G HA3 -0.293 3.668 3.960 0.001 0.000 0.257 193 G C -0.342 174.577 174.900 0.032 0.000 1.042 193 G CA 0.221 45.347 45.100 0.044 0.000 0.791 193 G HN 0.381 nan 8.290 nan 0.000 0.502 194 E N -0.337 119.872 120.200 0.015 0.000 2.284 194 E HA 0.476 4.826 4.350 0.001 0.000 0.255 194 E C -0.042 176.548 176.600 -0.016 0.000 1.052 194 E CA -0.986 55.416 56.400 0.003 0.000 0.904 194 E CB 0.786 30.483 29.700 -0.004 0.000 1.217 194 E HN 0.151 nan 8.360 nan 0.000 0.438 195 E N 2.354 122.541 120.200 -0.023 0.000 2.265 195 E HA 0.118 4.468 4.350 0.001 0.000 0.272 195 E C -2.194 174.330 176.600 -0.127 0.000 1.067 195 E CA -1.544 54.825 56.400 -0.051 0.000 0.900 195 E CB 0.118 29.808 29.700 -0.016 0.000 1.017 195 E HN 0.180 nan 8.360 nan 0.000 0.431 196 P HA 0.097 nan 4.420 nan 0.000 0.271 196 P C -2.291 174.795 177.300 -0.357 0.000 1.216 196 P CA -1.366 61.459 63.100 -0.458 0.000 0.776 196 P CB 0.067 31.152 31.700 -1.025 0.000 0.881 197 P HA 0.050 nan 4.420 nan 0.000 0.226 197 P C -0.925 176.511 177.300 0.226 0.000 1.783 197 P CA 0.048 63.192 63.100 0.072 0.000 0.980 197 P CB -0.814 30.948 31.700 0.103 0.000 1.967 198 Y N -0.575 119.819 120.300 0.158 0.000 2.675 198 Y HA 0.807 5.357 4.550 0.001 0.000 0.328 198 Y C -0.511 175.534 175.900 0.242 0.000 1.092 198 Y CA -1.589 56.526 58.100 0.026 0.000 1.190 198 Y CB 1.260 39.619 38.460 -0.169 0.000 1.350 198 Y HN 0.164 nan 8.280 nan 0.000 0.525 199 W N 0.082 121.484 121.300 0.171 0.000 2.959 199 W HA 0.537 5.197 4.660 0.001 0.000 0.358 199 W C -2.479 173.971 176.519 -0.115 0.000 1.228 199 W CA -1.121 56.234 57.345 0.017 0.000 1.183 199 W CB 1.261 30.729 29.460 0.014 0.000 1.467 199 W HN 0.547 nan 8.180 nan 0.000 0.578 200 N N 0.438 119.132 118.700 -0.009 0.000 2.504 200 N HA 0.256 4.997 4.740 0.001 0.000 0.280 200 N C 0.015 175.520 175.510 -0.007 0.000 1.052 200 N CA -0.441 52.522 53.050 -0.145 0.000 0.887 200 N CB 2.084 40.424 38.487 -0.246 0.000 1.323 200 N HN 0.523 nan 8.380 nan 0.000 0.509 201 S N 2.827 118.587 115.700 0.100 0.000 2.419 201 S HA -0.033 4.437 4.470 0.001 0.000 0.233 201 S C 1.686 176.243 174.600 -0.071 0.000 1.016 201 S CA 0.634 58.900 58.200 0.109 0.000 0.974 201 S CB -0.106 63.200 63.200 0.175 0.000 0.786 201 S HN 0.623 nan 8.310 nan 0.000 0.492 202 L N 1.109 122.234 121.223 -0.164 0.000 2.376 202 L HA -0.037 4.304 4.340 0.001 0.000 0.219 202 L C 2.235 178.955 176.870 -0.251 0.000 1.133 202 L CA 0.880 55.576 54.840 -0.240 0.000 0.816 202 L CB -0.542 41.327 42.059 -0.316 0.000 0.933 202 L HN 0.361 nan 8.230 nan 0.000 0.449 203 E N 0.300 120.290 120.200 -0.350 0.000 2.268 203 E HA -0.133 4.218 4.350 0.001 0.000 0.195 203 E C 2.171 178.438 176.600 -0.555 0.000 0.995 203 E CA 0.711 56.686 56.400 -0.708 0.000 0.836 203 E CB -0.121 28.961 29.700 -1.030 0.000 0.763 203 E HN 0.566 nan 8.360 nan 0.000 0.491 204 G N 2.683 111.314 108.800 -0.280 0.000 2.639 204 G HA2 -0.246 3.714 3.960 0.001 0.000 0.216 204 G HA3 -0.246 3.714 3.960 0.001 0.000 0.216 204 G C -0.671 174.172 174.900 -0.095 0.000 1.267 204 G CA 0.948 45.957 45.100 -0.153 0.000 0.801 204 G HN 0.264 nan 8.290 nan 0.000 0.592 205 P HA -0.050 nan 4.420 nan 0.000 0.216 205 P C 2.063 179.358 177.300 -0.008 0.000 1.153 205 P CA 2.187 65.252 63.100 -0.058 0.000 0.848 205 P CB -0.266 31.394 31.700 -0.066 0.000 0.787 206 A N -0.476 122.373 122.820 0.048 0.000 1.902 206 A HA -0.166 4.155 4.320 0.001 0.000 0.217 206 A C 2.045 179.909 177.584 0.466 0.000 1.181 206 A CA 1.414 53.627 52.037 0.293 0.000 0.623 206 A CB -1.595 17.586 19.000 0.302 0.000 0.818 206 A HN 0.027 nan 8.150 nan 0.000 0.443 207 F N -0.073 119.929 119.950 0.085 0.000 2.325 207 F HA 0.038 4.566 4.527 0.001 0.000 0.299 207 F C 2.437 178.240 175.800 0.005 0.000 1.090 207 F CA 0.547 58.594 58.000 0.078 0.000 1.392 207 F CB -0.835 38.208 39.000 0.070 0.000 1.053 207 F HN 0.192 nan 8.300 nan 0.000 0.521 208 R N 0.139 120.726 120.500 0.145 0.000 2.073 208 R HA -0.117 4.223 4.340 0.001 0.000 0.234 208 R C 2.216 178.457 176.300 -0.098 0.000 1.134 208 R CA 1.289 57.397 56.100 0.012 0.000 0.952 208 R CB -0.674 29.610 30.300 -0.027 0.000 0.850 208 R HN 0.287 nan 8.270 nan 0.000 0.433 209 L N -0.683 120.392 121.223 -0.248 0.000 2.131 209 L HA -0.020 4.320 4.340 0.001 0.000 0.206 209 L C 0.381 176.832 176.870 -0.699 0.000 1.087 209 L CA 0.903 55.363 54.840 -0.634 0.000 0.767 209 L CB 0.100 41.480 42.059 -1.131 0.000 0.917 209 L HN 0.061 nan 8.230 nan 0.000 0.441 210 F N -0.429 119.573 119.950 0.087 0.000 2.550 210 F HA 0.313 4.840 4.527 0.001 0.000 0.348 210 F C -1.616 174.198 175.800 0.023 0.000 1.219 210 F CA -1.805 56.232 58.000 0.062 0.000 1.203 210 F CB 0.329 39.379 39.000 0.084 0.000 1.436 210 F HN -0.177 nan 8.300 nan 0.000 0.541 211 P HA -0.194 nan 4.420 nan 0.000 0.221 211 P C 0.869 178.129 177.300 -0.067 0.000 1.145 211 P CA 1.362 64.460 63.100 -0.003 0.000 0.795 211 P CB 0.214 31.908 31.700 -0.011 0.000 0.775 212 E N 0.613 120.808 120.200 -0.008 0.000 2.147 212 E HA -0.184 4.166 4.350 0.001 0.000 0.199 212 E C 2.120 178.635 176.600 -0.142 0.000 1.005 212 E CA 0.950 57.317 56.400 -0.056 0.000 0.810 212 E CB -1.047 28.654 29.700 0.002 0.000 0.736 212 E HN 0.322 nan 8.360 nan 0.000 0.460 213 L N 0.825 121.972 121.223 -0.127 0.000 2.131 213 L HA -0.160 4.181 4.340 0.001 0.000 0.210 213 L C 2.571 179.046 176.870 -0.659 0.000 1.092 213 L CA 1.202 55.898 54.840 -0.239 0.000 0.759 213 L CB -0.361 41.713 42.059 0.024 0.000 0.903 213 L HN 0.057 nan 8.230 nan 0.000 0.435 214 K N 0.147 120.086 120.400 -0.767 0.000 2.097 214 K HA -0.168 4.152 4.320 0.001 0.000 0.205 214 K C 1.987 178.344 176.600 -0.405 0.000 1.050 214 K CA 1.269 57.166 56.287 -0.650 0.000 0.938 214 K CB 0.053 32.314 32.500 -0.398 0.000 0.718 214 K HN 0.385 nan 8.250 nan 0.000 0.442 215 E N 0.039 120.028 120.200 -0.352 0.000 2.072 215 E HA -0.163 4.187 4.350 0.001 0.000 0.191 215 E C 1.955 178.297 176.600 -0.429 0.000 0.985 215 E CA 1.205 57.403 56.400 -0.337 0.000 0.801 215 E CB -0.010 29.513 29.700 -0.295 0.000 0.750 215 E HN 0.033 nan 8.360 nan 0.000 0.452 216 V N 1.485 121.109 119.914 -0.482 0.000 2.287 216 V HA -0.303 3.818 4.120 0.001 0.000 0.248 216 V C 2.487 178.155 176.094 -0.710 0.000 1.053 216 V CA 2.150 64.067 62.300 -0.637 0.000 1.027 216 V CB -0.560 30.808 31.823 -0.758 0.000 0.646 216 V HN 0.221 nan 8.190 nan 0.000 0.447 217 R N 0.204 120.313 120.500 -0.653 0.000 2.073 217 R HA -0.135 4.206 4.340 0.001 0.000 0.234 217 R C 2.412 178.557 176.300 -0.258 0.000 1.134 217 R CA 1.807 57.687 56.100 -0.367 0.000 0.952 217 R CB -0.854 29.403 30.300 -0.071 0.000 0.850 217 R HN 0.537 nan 8.270 nan 0.000 0.433 218 G N 0.564 109.212 108.800 -0.253 0.000 2.440 218 G HA2 -0.327 3.634 3.960 0.001 0.000 0.218 218 G HA3 -0.327 3.634 3.960 0.001 0.000 0.218 218 G C 1.536 176.296 174.900 -0.233 0.000 1.154 218 G CA 0.843 45.822 45.100 -0.202 0.000 0.767 218 G HN 0.337 nan 8.290 nan 0.000 0.552 219 R N -0.451 119.847 120.500 -0.337 0.000 2.081 219 R HA 0.038 4.378 4.340 0.001 0.000 0.235 219 R C 2.681 178.809 176.300 -0.287 0.000 1.131 219 R CA 1.508 57.390 56.100 -0.362 0.000 0.960 219 R CB -0.239 29.729 30.300 -0.553 0.000 0.856 219 R HN 0.398 nan 8.270 nan 0.000 0.436 220 M N -0.594 118.819 119.600 -0.311 0.000 2.132 220 M HA -0.113 4.367 4.480 0.001 0.000 0.263 220 M C 2.260 178.495 176.300 -0.109 0.000 1.065 220 M CA 1.566 56.737 55.300 -0.216 0.000 1.122 220 M CB -0.150 32.319 32.600 -0.218 0.000 1.365 220 M HN 0.083 nan 8.290 nan 0.000 0.411 221 R N 0.363 120.804 120.500 -0.099 0.000 2.091 221 R HA -0.100 4.241 4.340 0.001 0.000 0.238 221 R C 2.317 178.599 176.300 -0.030 0.000 1.136 221 R CA 1.565 57.639 56.100 -0.043 0.000 0.959 221 R CB -0.571 29.705 30.300 -0.039 0.000 0.856 221 R HN 0.379 nan 8.270 nan 0.000 0.437 222 A N 0.873 123.656 122.820 -0.061 0.000 2.019 222 A HA -0.077 4.243 4.320 0.001 0.000 0.219 222 A C 1.887 179.467 177.584 -0.006 0.000 1.164 222 A CA 1.005 53.017 52.037 -0.043 0.000 0.644 222 A CB -0.300 18.656 19.000 -0.074 0.000 0.805 222 A HN 0.200 nan 8.150 nan 0.000 0.449 223 L N -1.123 120.101 121.223 0.003 0.000 2.627 223 L HA 0.204 4.545 4.340 0.001 0.000 0.233 223 L C 1.594 178.580 176.870 0.194 0.000 1.144 223 L CA 0.509 55.391 54.840 0.071 0.000 0.892 223 L CB -0.200 41.879 42.059 0.034 0.000 1.039 223 L HN 0.559 nan 8.230 nan 0.000 0.442 224 G N 0.019 108.901 108.800 0.137 0.000 2.157 224 G HA2 -0.256 3.705 3.960 0.001 0.000 0.248 224 G HA3 -0.256 3.705 3.960 0.001 0.000 0.248 224 G C 0.197 175.247 174.900 0.250 0.000 0.979 224 G CA -0.369 44.844 45.100 0.188 0.000 0.650 224 G HN 0.210 nan 8.290 nan 0.000 0.529 225 L N 0.455 121.759 121.223 0.135 0.000 2.380 225 L HA 0.533 4.873 4.340 0.001 0.000 0.273 225 L C 1.237 178.154 176.870 0.078 0.000 1.138 225 L CA -0.486 54.404 54.840 0.083 0.000 0.832 225 L CB 0.679 42.742 42.059 0.006 0.000 1.124 225 L HN 0.150 nan 8.230 nan 0.000 0.454 226 R N 0.848 121.403 120.500 0.092 0.000 2.643 226 R HA 0.464 4.804 4.340 0.001 0.000 0.272 226 R C 0.654 177.002 176.300 0.079 0.000 0.995 226 R CA -0.021 56.124 56.100 0.076 0.000 1.032 226 R CB 1.339 31.684 30.300 0.075 0.000 1.126 226 R HN 0.843 nan 8.270 nan 0.000 0.505 227 G N 0.616 109.464 108.800 0.080 0.000 2.273 227 G HA2 -0.236 3.724 3.960 0.001 0.000 0.280 227 G HA3 -0.236 3.724 3.960 0.001 0.000 0.280 227 G C -0.065 174.882 174.900 0.079 0.000 1.047 227 G CA 0.063 45.268 45.100 0.175 0.000 0.869 227 G HN 0.338 nan 8.290 nan 0.000 0.502 228 V N 0.778 120.693 119.914 0.001 0.000 2.479 228 V HA 0.476 4.597 4.120 0.001 0.000 0.281 228 V C 0.920 176.955 176.094 -0.099 0.000 1.031 228 V CA 0.347 62.586 62.300 -0.101 0.000 1.038 228 V CB 1.153 32.982 31.823 0.010 0.000 0.981 228 V HN 0.386 nan 8.190 nan 0.000 0.478 229 L N 4.811 125.806 121.223 -0.381 0.000 2.409 229 L HA 0.534 4.875 4.340 0.001 0.000 0.262 229 L C -0.215 176.423 176.870 -0.386 0.000 0.992 229 L CA -0.720 53.917 54.840 -0.339 0.000 0.817 229 L CB 2.342 44.047 42.059 -0.589 0.000 1.350 229 L HN 0.615 nan 8.230 nan 0.000 0.411 230 M N 1.806 121.045 119.600 -0.601 0.000 2.239 230 M HA 0.067 4.547 4.480 0.001 0.000 0.348 230 M C 0.227 176.281 176.300 -0.410 0.000 1.239 230 M CA 0.486 55.173 55.300 -1.021 0.000 1.114 230 M CB 1.006 33.090 32.600 -0.860 0.000 1.641 230 M HN 0.579 nan 8.290 nan 0.000 0.453 231 S N 4.458 120.015 115.700 -0.238 0.000 2.416 231 S HA 0.517 4.988 4.470 0.001 0.000 0.287 231 S C 0.620 175.135 174.600 -0.142 0.000 1.139 231 S CA 0.445 58.596 58.200 -0.080 0.000 1.058 231 S CB -0.482 62.726 63.200 0.013 0.000 0.967 231 S HN 1.157 nan 8.310 nan 0.000 0.495 232 G N 4.592 113.279 108.800 -0.189 0.000 2.634 232 G HA2 -0.356 3.604 3.960 0.001 0.000 0.309 232 G HA3 -0.356 3.604 3.960 0.001 0.000 0.309 232 G C 1.067 175.877 174.900 -0.150 0.000 1.265 232 G CA 0.694 45.690 45.100 -0.174 0.000 0.998 232 G HN 1.670 nan 8.290 nan 0.000 0.551 233 S N 1.178 116.830 115.700 -0.079 0.000 2.607 233 S HA 0.438 4.909 4.470 0.001 0.000 0.224 233 S C 1.805 176.377 174.600 -0.046 0.000 0.969 233 S CA 0.999 59.151 58.200 -0.080 0.000 0.927 233 S CB -0.389 62.822 63.200 0.019 0.000 0.772 233 S HN 2.781 nan 8.310 nan 0.000 0.533 234 G N 1.461 110.233 108.800 -0.048 0.000 2.725 234 G HA2 -0.199 3.761 3.960 0.001 0.000 0.220 234 G HA3 -0.199 3.761 3.960 0.001 0.000 0.220 234 G C 0.345 175.286 174.900 0.069 0.000 1.357 234 G CA -0.081 45.005 45.100 -0.023 0.000 0.866 234 G HN 1.138 nan 8.290 nan 0.000 0.548 235 S N -0.398 115.398 115.700 0.160 0.000 2.556 235 S HA 0.628 5.098 4.470 0.001 0.000 0.216 235 S C 1.256 176.040 174.600 0.307 0.000 0.970 235 S CA 1.313 59.623 58.200 0.183 0.000 0.912 235 S CB 0.226 63.525 63.200 0.166 0.000 0.790 235 S HN 2.263 nan 8.310 nan 0.000 0.504 236 A N 1.254 124.261 122.820 0.312 0.000 2.445 236 A HA 0.587 4.908 4.320 0.001 0.000 0.242 236 A C -0.401 177.333 177.584 0.250 0.000 1.075 236 A CA 0.031 52.300 52.037 0.385 0.000 0.777 236 A CB -0.128 19.027 19.000 0.257 0.000 1.013 236 A HN 0.429 nan 8.150 nan 0.000 0.493 237 F N -0.128 119.986 119.950 0.273 0.000 2.556 237 F HA 0.700 5.228 4.527 0.001 0.000 0.327 237 F C -0.023 175.921 175.800 0.239 0.000 1.059 237 F CA -0.507 57.622 58.000 0.215 0.000 0.953 237 F CB 1.964 41.092 39.000 0.214 0.000 1.227 237 F HN 0.645 nan 8.300 nan 0.000 0.478 238 F N -0.469 119.600 119.950 0.197 0.000 2.629 238 F HA 0.997 5.524 4.527 0.001 0.000 0.316 238 F C -0.597 175.282 175.800 0.131 0.000 1.081 238 F CA -1.274 56.781 58.000 0.090 0.000 0.954 238 F CB 1.672 40.621 39.000 -0.085 0.000 1.337 238 F HN 0.618 nan 8.300 nan 0.000 0.474 239 G N 1.247 110.113 108.800 0.110 0.000 2.690 239 G HA2 0.605 4.566 3.960 0.001 0.000 0.293 239 G HA3 0.605 4.566 3.960 0.001 0.000 0.293 239 G C -2.197 172.829 174.900 0.210 0.000 1.399 239 G CA -1.173 43.953 45.100 0.044 0.000 0.890 239 G HN 0.846 nan 8.290 nan 0.000 0.485 240 L N 0.838 122.175 121.223 0.190 0.000 2.307 240 L HA 0.722 5.062 4.340 0.001 0.000 0.282 240 L C 0.713 177.662 176.870 0.132 0.000 1.051 240 L CA -0.777 54.184 54.840 0.202 0.000 0.804 240 L CB 1.666 43.851 42.059 0.211 0.000 1.197 240 L HN 0.669 nan 8.230 nan 0.000 0.431 241 A N 1.784 124.677 122.820 0.122 0.000 2.288 241 A HA 0.486 4.806 4.320 0.001 0.000 0.328 241 A C 0.628 178.363 177.584 0.251 0.000 1.123 241 A CA -0.519 51.575 52.037 0.094 0.000 0.861 241 A CB 0.951 19.917 19.000 -0.055 0.000 1.272 241 A HN 0.763 nan 8.150 nan 0.000 0.490 242 E N -0.139 120.352 120.200 0.486 0.000 2.285 242 E HA 0.176 4.527 4.350 0.001 0.000 0.194 242 E C 0.837 177.544 176.600 0.178 0.000 0.997 242 E CA 1.177 57.727 56.400 0.252 0.000 0.845 242 E CB 0.252 30.033 29.700 0.135 0.000 0.782 242 E HN 0.844 nan 8.360 nan 0.000 0.491 243 G N -0.003 108.920 108.800 0.205 0.000 2.451 243 G HA2 0.219 4.179 3.960 0.001 0.000 0.292 243 G HA3 0.219 4.179 3.960 0.001 0.000 0.292 243 G C -2.533 172.453 174.900 0.145 0.000 1.427 243 G CA -0.787 44.398 45.100 0.143 0.000 0.792 243 G HN -0.297 nan 8.290 nan 0.000 0.498 244 P HA 0.008 nan 4.420 nan 0.000 0.217 244 P C 0.896 178.260 177.300 0.106 0.000 1.150 244 P CA 1.220 64.380 63.100 0.100 0.000 0.832 244 P CB 0.259 32.005 31.700 0.075 0.000 0.787 245 D N -1.637 118.828 120.400 0.110 0.000 2.144 245 D HA -0.173 4.468 4.640 0.001 0.000 0.200 245 D C 1.999 178.394 176.300 0.158 0.000 0.978 245 D CA 1.018 55.083 54.000 0.109 0.000 0.833 245 D CB -0.895 39.957 40.800 0.087 0.000 0.961 245 D HN 0.398 nan 8.370 nan 0.000 0.470 246 H N 0.823 119.928 119.070 0.060 0.000 2.321 246 H HA -0.093 4.464 4.556 0.001 0.000 0.300 246 H C 1.999 177.375 175.328 0.080 0.000 1.087 246 H CA 1.413 57.498 56.048 0.062 0.000 1.319 246 H CB 0.273 30.071 29.762 0.060 0.000 1.379 246 H HN 0.060 nan 8.280 nan 0.000 0.501 247 A N 1.456 124.289 122.820 0.021 0.000 1.892 247 A HA -0.220 4.101 4.320 0.001 0.000 0.218 247 A C 2.510 180.127 177.584 0.055 0.000 1.188 247 A CA 1.703 53.734 52.037 -0.009 0.000 0.631 247 A CB -0.623 18.430 19.000 0.089 0.000 0.822 247 A HN 0.468 nan 8.150 nan 0.000 0.447 248 R N -0.966 119.585 120.500 0.086 0.000 2.083 248 R HA -0.101 4.239 4.340 0.001 0.000 0.237 248 R C 2.524 178.868 176.300 0.073 0.000 1.137 248 R CA 1.648 57.800 56.100 0.086 0.000 0.951 248 R CB -0.297 30.051 30.300 0.080 0.000 0.851 248 R HN 0.498 nan 8.270 nan 0.000 0.434 249 R N -0.066 120.484 120.500 0.084 0.000 2.092 249 R HA -0.028 4.312 4.340 0.001 0.000 0.231 249 R C 2.286 178.631 176.300 0.073 0.000 1.119 249 R CA 1.202 57.352 56.100 0.084 0.000 0.970 249 R CB -0.238 30.130 30.300 0.113 0.000 0.864 249 R HN 0.201 nan 8.270 nan 0.000 0.440 250 A N 1.271 124.124 122.820 0.055 0.000 1.898 250 A HA -0.054 4.267 4.320 0.001 0.000 0.216 250 A C 2.363 179.966 177.584 0.031 0.000 1.181 250 A CA 1.503 53.551 52.037 0.019 0.000 0.620 250 A CB -0.507 18.434 19.000 -0.098 0.000 0.819 250 A HN 0.366 nan 8.150 nan 0.000 0.442 251 A N -0.232 122.620 122.820 0.054 0.000 1.902 251 A HA -0.190 4.131 4.320 0.001 0.000 0.217 251 A C 1.926 179.538 177.584 0.048 0.000 1.181 251 A CA 1.789 53.874 52.037 0.080 0.000 0.623 251 A CB -0.534 18.536 19.000 0.116 0.000 0.818 251 A HN 0.620 nan 8.150 nan 0.000 0.443 252 E N -0.464 119.758 120.200 0.038 0.000 2.077 252 E HA -0.104 4.247 4.350 0.001 0.000 0.193 252 E C 2.290 178.902 176.600 0.019 0.000 0.989 252 E CA 0.991 57.402 56.400 0.018 0.000 0.800 252 E CB -0.254 29.459 29.700 0.022 0.000 0.746 252 E HN 0.622 nan 8.360 nan 0.000 0.452 253 A N 0.709 123.551 122.820 0.037 0.000 1.933 253 A HA -0.140 4.181 4.320 0.001 0.000 0.218 253 A C 2.092 179.725 177.584 0.082 0.000 1.175 253 A CA 0.966 53.032 52.037 0.049 0.000 0.628 253 A CB -0.514 18.520 19.000 0.058 0.000 0.814 253 A HN 0.168 nan 8.150 nan 0.000 0.444 254 L N -1.093 120.179 121.223 0.082 0.000 2.362 254 L HA -0.097 4.244 4.340 0.001 0.000 0.219 254 L C 2.575 179.583 176.870 0.231 0.000 1.134 254 L CA 0.666 55.585 54.840 0.131 0.000 0.807 254 L CB -0.351 41.726 42.059 0.030 0.000 0.927 254 L HN 0.338 nan 8.230 nan 0.000 0.447 255 R N 0.015 120.571 120.500 0.093 0.000 2.193 255 R HA -0.125 4.216 4.340 0.001 0.000 0.229 255 R C 2.397 178.661 176.300 -0.060 0.000 1.110 255 R CA 0.964 57.075 56.100 0.018 0.000 0.988 255 R CB -0.387 29.882 30.300 -0.052 0.000 0.871 255 R HN 0.349 nan 8.270 nan 0.000 0.458 256 A N 0.006 122.722 122.820 -0.174 0.000 1.978 256 A HA -0.170 4.151 4.320 0.001 0.000 0.220 256 A C 1.043 178.247 177.584 -0.634 0.000 1.170 256 A CA 1.160 52.881 52.037 -0.528 0.000 0.636 256 A CB -0.462 18.038 19.000 -0.833 0.000 0.810 256 A HN 0.522 nan 8.150 nan 0.000 0.448 257 W N -2.227 119.119 121.300 0.076 0.000 2.870 257 W HA 0.482 5.142 4.660 0.001 0.000 0.358 257 W C 0.962 177.609 176.519 0.213 0.000 1.043 257 W CA 0.416 57.833 57.345 0.120 0.000 1.692 257 W CB 0.493 30.000 29.460 0.078 0.000 1.100 257 W HN 0.529 nan 8.180 nan 0.000 0.557 258 G N 0.062 109.059 108.800 0.327 0.000 2.360 258 G HA2 0.285 4.246 3.960 0.001 0.000 0.276 258 G HA3 0.285 4.246 3.960 0.001 0.000 0.276 258 G C -1.462 173.394 174.900 -0.074 0.000 1.256 258 G CA -1.171 43.938 45.100 0.015 0.000 0.890 258 G HN -0.270 nan 8.290 nan 0.000 0.486 259 R N 0.165 120.493 120.500 -0.286 0.000 2.407 259 R HA 0.838 5.178 4.340 0.001 0.000 0.303 259 R C -0.209 175.768 176.300 -0.538 0.000 0.981 259 R CA 0.041 55.904 56.100 -0.396 0.000 0.905 259 R CB 1.073 31.206 30.300 -0.277 0.000 1.099 259 R HN 1.154 nan 8.270 nan 0.000 0.459 260 A N 2.929 125.322 122.820 -0.712 0.000 2.539 260 A HA 0.804 5.124 4.320 0.001 0.000 0.296 260 A C -1.679 175.594 177.584 -0.518 0.000 1.073 260 A CA -0.725 51.126 52.037 -0.310 0.000 0.700 260 A CB 1.787 20.869 19.000 0.137 0.000 1.296 260 A HN 0.613 nan 8.150 nan 0.000 0.405 261 W N 0.664 122.116 121.300 0.253 0.000 3.129 261 W HA 0.597 5.258 4.660 0.001 0.000 0.333 261 W C -0.084 176.636 176.519 0.336 0.000 1.141 261 W CA -0.722 56.784 57.345 0.268 0.000 1.224 261 W CB 2.308 31.963 29.460 0.325 0.000 1.393 261 W HN 1.049 nan 8.180 nan 0.000 0.499 262 A N 1.664 124.752 122.820 0.447 0.000 2.310 262 A HA 0.955 5.275 4.320 0.001 0.000 0.299 262 A C 0.189 177.960 177.584 0.312 0.000 1.147 262 A CA 0.282 52.540 52.037 0.368 0.000 0.818 262 A CB 1.166 20.293 19.000 0.212 0.000 1.096 262 A HN 0.839 nan 8.150 nan 0.000 0.495 263 G N -0.380 108.588 108.800 0.280 0.000 2.494 263 G HA2 0.550 4.511 3.960 0.001 0.000 0.308 263 G HA3 0.550 4.511 3.960 0.001 0.000 0.308 263 G C -1.012 173.877 174.900 -0.018 0.000 1.263 263 G CA -0.225 44.804 45.100 -0.120 0.000 0.840 263 G HN 0.785 nan 8.290 nan 0.000 0.479 264 T N 0.671 115.101 114.554 -0.207 0.000 2.823 264 T HA 0.602 4.953 4.350 0.001 0.000 0.279 264 T C -0.487 174.248 174.700 0.058 0.000 0.998 264 T CA -0.263 61.833 62.100 -0.008 0.000 0.994 264 T CB 1.483 70.333 68.868 -0.029 0.000 0.960 264 T HN 0.591 nan 8.240 nan 0.000 0.448 265 L N 2.946 124.303 121.223 0.224 0.000 2.317 265 L HA 0.718 5.059 4.340 0.001 0.000 0.281 265 L C 0.596 177.542 176.870 0.128 0.000 1.024 265 L CA 0.343 55.332 54.840 0.248 0.000 0.810 265 L CB 0.403 42.605 42.059 0.239 0.000 1.240 265 L HN 0.920 nan 8.230 nan 0.000 0.427 266 G N 2.746 111.610 108.800 0.107 0.000 2.642 266 G HA2 0.171 4.132 3.960 0.001 0.000 0.231 266 G HA3 0.171 4.132 3.960 0.001 0.000 0.231 266 G C 0.449 175.385 174.900 0.060 0.000 1.338 266 G CA -0.274 44.875 45.100 0.081 0.000 0.883 266 G HN 1.866 nan 8.290 nan 0.000 0.570 267 G N -2.478 106.351 108.800 0.049 0.000 2.421 267 G HA2 0.435 4.396 3.960 0.001 0.000 0.188 267 G HA3 0.435 4.396 3.960 0.001 0.000 0.188 267 G C 1.354 176.268 174.900 0.024 0.000 1.001 267 G CA 1.027 46.147 45.100 0.033 0.000 0.693 267 G HN 2.357 nan 8.290 nan 0.000 0.479 268 G N 0.000 108.815 108.800 0.025 0.000 5.446 268 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 268 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 268 G CA 0.000 45.109 45.100 0.014 0.000 0.502 268 G HN 0.000 nan 8.290 nan 0.000 0.925