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 1m0e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY 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 0.000 176.255 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.121 0.000 1.302 2 I N -1.879 118.628 120.570 -0.105 0.000 3.067 2 I HA 0.713 4.883 4.170 -0.000 0.000 0.312 2 I C -0.705 175.374 176.117 -0.064 0.000 1.073 2 I CA -0.787 60.468 61.300 -0.076 0.000 1.016 2 I CB 2.029 39.973 38.000 -0.094 0.000 1.227 2 I HN 0.562 nan 8.210 nan 0.000 0.456 3 E N 3.037 123.213 120.200 -0.040 0.000 2.259 3 E HA 0.409 4.759 4.350 -0.000 0.000 0.281 3 E C -0.821 175.767 176.600 -0.021 0.000 1.027 3 E CA -0.459 55.928 56.400 -0.021 0.000 0.838 3 E CB 1.922 31.616 29.700 -0.010 0.000 1.066 3 E HN 0.385 nan 8.360 nan 0.000 0.401 4 I N 4.292 124.865 120.570 0.005 0.000 2.354 4 I HA 0.096 4.266 4.170 -0.000 0.000 0.286 4 I C 1.286 177.446 176.117 0.072 0.000 1.007 4 I CA -0.529 60.796 61.300 0.042 0.000 1.167 4 I CB 1.164 39.215 38.000 0.084 0.000 1.320 4 I HN 0.195 nan 8.210 nan 0.000 0.458 5 K N 2.957 123.401 120.400 0.074 0.000 1.980 5 K HA -0.012 4.308 4.320 -0.000 0.000 0.208 5 K C 0.054 176.720 176.600 0.109 0.000 1.043 5 K CA 1.132 57.465 56.287 0.076 0.000 0.938 5 K CB 0.054 32.588 32.500 0.057 0.000 0.724 5 K HN 0.489 nan 8.250 nan 0.000 0.438 6 D N 2.896 123.402 120.400 0.176 0.000 2.352 6 D HA 0.025 4.665 4.640 -0.000 0.000 0.245 6 D C -0.144 176.235 176.300 0.132 0.000 1.224 6 D CA 0.068 54.161 54.000 0.154 0.000 0.879 6 D CB 0.658 41.563 40.800 0.176 0.000 1.057 6 D HN -0.175 nan 8.370 nan 0.000 0.491 7 K N 3.406 123.850 120.400 0.073 0.000 2.083 7 K HA 0.011 4.330 4.320 -0.000 0.000 0.246 7 K C 1.309 177.904 176.600 -0.008 0.000 1.160 7 K CA -0.137 56.180 56.287 0.050 0.000 1.060 7 K CB 0.395 32.927 32.500 0.053 0.000 1.417 7 K HN 0.323 nan 8.250 nan 0.000 0.329 8 Q N 0.579 120.322 119.800 -0.095 0.000 2.197 8 Q HA -0.117 4.223 4.340 -0.000 0.000 0.207 8 Q C 1.269 177.223 176.000 -0.076 0.000 0.984 8 Q CA 1.247 56.947 55.803 -0.173 0.000 0.869 8 Q CB 0.027 28.512 28.738 -0.421 0.000 0.906 8 Q HN 0.511 nan 8.270 nan 0.000 0.426 9 L N 0.835 122.040 121.223 -0.029 0.000 2.653 9 L HA 0.123 4.463 4.340 -0.000 0.000 0.231 9 L C 0.361 177.262 176.870 0.051 0.000 1.153 9 L CA -0.300 54.550 54.840 0.017 0.000 0.933 9 L CB -0.062 42.012 42.059 0.025 0.000 1.175 9 L HN -0.107 nan 8.230 nan 0.000 0.473 10 T N 0.864 115.442 114.554 0.039 0.000 2.933 10 T HA 0.210 4.559 4.350 -0.000 0.000 0.306 10 T C 1.294 176.027 174.700 0.054 0.000 1.045 10 T CA 1.191 63.323 62.100 0.053 0.000 1.143 10 T CB 0.892 69.784 68.868 0.039 0.000 1.003 10 T HN 0.637 nan 8.240 nan 0.000 0.540 11 G N 2.418 111.258 108.800 0.067 0.000 2.176 11 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.253 11 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.253 11 G C 0.065 175.010 174.900 0.075 0.000 0.979 11 G CA -0.280 44.856 45.100 0.061 0.000 0.641 11 G HN 0.654 nan 8.290 nan 0.000 0.530 12 L N 0.598 121.882 121.223 0.103 0.000 2.307 12 L HA 0.638 4.978 4.340 -0.000 0.000 0.282 12 L C 0.851 177.839 176.870 0.196 0.000 1.051 12 L CA -0.956 53.964 54.840 0.132 0.000 0.804 12 L CB 1.320 43.457 42.059 0.130 0.000 1.197 12 L HN 0.113 nan 8.230 nan 0.000 0.431 13 R N 2.806 123.414 120.500 0.180 0.000 2.540 13 R HA 0.671 5.011 4.340 -0.000 0.000 0.287 13 R C -0.999 175.478 176.300 0.295 0.000 0.980 13 R CA -0.411 55.793 56.100 0.174 0.000 0.966 13 R CB 1.524 31.889 30.300 0.107 0.000 1.106 13 R HN 0.454 nan 8.270 nan 0.000 0.480 14 F N 0.475 120.496 119.950 0.118 0.000 2.626 14 F HA 0.663 5.190 4.527 -0.001 0.000 0.311 14 F C -0.952 174.874 175.800 0.045 0.000 1.088 14 F CA -1.639 56.434 58.000 0.122 0.000 0.949 14 F CB 1.160 40.227 39.000 0.112 0.000 1.322 14 F HN 0.426 nan 8.300 nan 0.000 0.461 15 I N -0.096 120.515 120.570 0.069 0.000 2.530 15 I HA 0.596 4.766 4.170 -0.000 0.000 0.297 15 I C -1.369 174.792 176.117 0.073 0.000 1.011 15 I CA -0.554 60.698 61.300 -0.080 0.000 1.107 15 I CB 2.046 39.903 38.000 -0.239 0.000 1.285 15 I HN 0.622 nan 8.210 nan 0.000 0.436 16 D N 6.621 127.018 120.400 -0.005 0.000 2.540 16 D HA 0.403 5.043 4.640 -0.000 0.000 0.251 16 D C -0.348 175.872 176.300 -0.134 0.000 1.159 16 D CA -0.245 53.757 54.000 0.003 0.000 0.974 16 D CB 0.350 41.179 40.800 0.048 0.000 0.996 16 D HN 0.513 nan 8.370 nan 0.000 0.512 17 L N 1.998 123.148 121.223 -0.121 0.000 2.436 17 L HA 0.255 4.595 4.340 -0.000 0.000 0.265 17 L C 0.641 177.461 176.870 -0.083 0.000 1.168 17 L CA -0.771 53.935 54.840 -0.224 0.000 0.815 17 L CB 0.214 42.155 42.059 -0.197 0.000 1.109 17 L HN 0.336 nan 8.230 nan 0.000 0.462 18 F N 0.063 119.939 119.950 -0.123 0.000 3.048 18 F HA -0.309 4.217 4.527 -0.000 0.000 0.269 18 F C 1.672 177.443 175.800 -0.049 0.000 0.960 18 F CA 0.402 58.351 58.000 -0.084 0.000 0.909 18 F CB -1.883 37.096 39.000 -0.034 0.000 0.837 18 F HN 0.644 nan 8.300 nan 0.000 0.768 19 A N 0.310 123.100 122.820 -0.050 0.000 1.929 19 A HA 0.079 4.399 4.320 -0.000 0.000 0.221 19 A C 2.619 180.267 177.584 0.107 0.000 1.211 19 A CA 2.765 54.770 52.037 -0.053 0.000 0.657 19 A CB -1.194 17.538 19.000 -0.447 0.000 0.827 19 A HN 1.991 nan 8.150 nan 0.000 0.462 20 G N -1.400 107.454 108.800 0.090 0.000 2.629 20 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.313 20 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.313 20 G C 0.856 175.898 174.900 0.237 0.000 1.217 20 G CA 0.624 45.812 45.100 0.147 0.000 0.994 20 G HN 0.849 nan 8.290 nan 0.000 0.549 21 L N 2.078 123.446 121.223 0.241 0.000 2.418 21 L HA 0.371 4.711 4.340 -0.000 0.000 0.218 21 L C 2.243 179.499 176.870 0.643 0.000 1.125 21 L CA 1.122 56.165 54.840 0.339 0.000 0.835 21 L CB -0.252 41.777 42.059 -0.050 0.000 0.953 21 L HN 1.957 nan 8.230 nan 0.000 0.454 22 G N -0.784 108.354 108.800 0.563 0.000 2.140 22 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.211 22 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.211 22 G C 0.847 175.962 174.900 0.359 0.000 1.013 22 G CA 0.068 45.471 45.100 0.504 0.000 0.705 22 G HN 0.402 nan 8.290 nan 0.000 0.508 23 G N 0.219 109.210 108.800 0.318 0.000 2.476 23 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.218 23 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.218 23 G C 1.469 176.345 174.900 -0.041 0.000 1.164 23 G CA 1.563 46.698 45.100 0.057 0.000 0.768 23 G HN 0.515 nan 8.290 nan 0.000 0.560 24 F N 0.457 120.401 119.950 -0.010 0.000 2.216 24 F HA 0.044 4.571 4.527 -0.001 0.000 0.300 24 F C 2.798 178.553 175.800 -0.076 0.000 1.085 24 F CA 1.363 59.309 58.000 -0.089 0.000 1.326 24 F CB -0.056 38.886 39.000 -0.098 0.000 1.027 24 F HN 0.008 nan 8.300 nan 0.000 0.497 25 R N 0.542 121.175 120.500 0.222 0.000 2.066 25 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 25 R C 2.211 178.599 176.300 0.146 0.000 1.131 25 R CA 1.218 57.442 56.100 0.207 0.000 0.955 25 R CB -0.474 29.741 30.300 -0.141 0.000 0.851 25 R HN 0.307 nan 8.270 nan 0.000 0.432 26 L N 0.164 121.475 121.223 0.146 0.000 2.012 26 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 26 L C 2.736 179.614 176.870 0.014 0.000 1.073 26 L CA 1.529 56.447 54.840 0.129 0.000 0.748 26 L CB -0.718 41.367 42.059 0.044 0.000 0.891 26 L HN 0.301 nan 8.230 nan 0.000 0.431 27 A N 0.314 123.094 122.820 -0.068 0.000 1.851 27 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 27 A C 2.201 179.741 177.584 -0.074 0.000 1.195 27 A CA 1.542 53.520 52.037 -0.098 0.000 0.622 27 A CB -0.768 18.144 19.000 -0.147 0.000 0.831 27 A HN 0.354 nan 8.150 nan 0.000 0.444 28 L N -0.937 120.189 121.223 -0.161 0.000 2.141 28 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 28 L C 2.489 179.304 176.870 -0.091 0.000 1.094 28 L CA 1.497 56.172 54.840 -0.276 0.000 0.763 28 L CB -0.967 40.556 42.059 -0.893 0.000 0.908 28 L HN 0.523 nan 8.230 nan 0.000 0.437 29 E N 0.417 120.645 120.200 0.047 0.000 2.106 29 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 29 E C 2.249 178.914 176.600 0.108 0.000 0.984 29 E CA 1.498 58.000 56.400 0.170 0.000 0.806 29 E CB -0.002 29.836 29.700 0.230 0.000 0.750 29 E HN 0.470 nan 8.360 nan 0.000 0.458 30 S N -0.217 115.524 115.700 0.069 0.000 2.469 30 S HA -0.126 4.344 4.470 -0.000 0.000 0.238 30 S C 1.813 176.448 174.600 0.059 0.000 0.998 30 S CA 0.784 59.015 58.200 0.053 0.000 0.957 30 S CB -0.264 62.946 63.200 0.016 0.000 0.764 30 S HN 0.264 nan 8.310 nan 0.000 0.514 31 C N 0.816 120.150 119.300 0.057 0.000 2.906 31 C HA 0.663 5.122 4.460 -0.000 0.000 0.274 31 C C 1.979 177.006 174.990 0.062 0.000 1.257 31 C CA -0.270 58.788 59.018 0.066 0.000 1.695 31 C CB -0.955 26.814 27.740 0.047 0.000 1.958 31 C HN 0.860 nan 8.230 nan 0.000 0.619 32 G N 0.692 109.541 108.800 0.082 0.000 2.176 32 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.232 32 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.232 32 G C 0.137 175.112 174.900 0.125 0.000 0.986 32 G CA 0.170 45.325 45.100 0.092 0.000 0.643 32 G HN 0.857 nan 8.290 nan 0.000 0.522 33 A N -0.097 122.820 122.820 0.161 0.000 2.351 33 A HA 0.673 4.993 4.320 -0.000 0.000 0.257 33 A C 0.360 178.191 177.584 0.412 0.000 1.087 33 A CA 0.358 52.560 52.037 0.275 0.000 0.798 33 A CB 0.644 19.799 19.000 0.259 0.000 1.033 33 A HN 0.513 nan 8.150 nan 0.000 0.488 34 E N 0.812 121.216 120.200 0.340 0.000 2.151 34 E HA 0.347 4.697 4.350 -0.000 0.000 0.275 34 E C -1.181 175.285 176.600 -0.223 0.000 0.936 34 E CA -0.550 55.931 56.400 0.134 0.000 0.777 34 E CB 1.252 30.991 29.700 0.065 0.000 1.108 34 E HN 0.715 nan 8.360 nan 0.000 0.401 35 C N 5.404 124.404 119.300 -0.500 0.000 2.394 35 C HA 0.294 4.754 4.460 -0.000 0.000 0.362 35 C C 1.329 176.060 174.990 -0.432 0.000 1.268 35 C CA -0.323 58.085 59.018 -1.017 0.000 1.828 35 C CB -0.826 26.470 27.740 -0.739 0.000 2.442 35 C HN 0.661 nan 8.230 nan 0.000 0.549 36 V N 3.771 123.469 119.914 -0.358 0.000 3.528 36 V HA 0.409 4.529 4.120 -0.000 0.000 0.294 36 V C -0.270 175.814 176.094 -0.017 0.000 1.404 36 V CA -0.028 62.194 62.300 -0.130 0.000 1.065 36 V CB -0.934 30.851 31.823 -0.063 0.000 0.904 36 V HN 0.854 nan 8.190 nan 0.000 0.435 37 Y N 0.650 120.806 120.300 -0.241 0.000 2.521 37 Y HA 0.615 5.165 4.550 -0.000 0.000 0.326 37 Y C -0.931 174.848 175.900 -0.202 0.000 1.176 37 Y CA -0.156 57.826 58.100 -0.196 0.000 1.079 37 Y CB 1.545 39.875 38.460 -0.217 0.000 1.341 37 Y HN 0.252 nan 8.280 nan 0.000 0.456 38 S N 5.342 120.445 115.700 -0.994 0.000 2.549 38 S HA 0.656 5.126 4.470 -0.000 0.000 0.280 38 S C -1.918 172.058 174.600 -1.040 0.000 1.109 38 S CA -0.860 56.866 58.200 -0.791 0.000 0.905 38 S CB 2.313 65.204 63.200 -0.515 0.000 1.081 38 S HN 0.803 nan 8.310 nan 0.000 0.477 39 N N 0.830 119.105 118.700 -0.709 0.000 2.397 39 N HA 0.489 5.228 4.740 -0.000 0.000 0.291 39 N C -2.039 173.218 175.510 -0.421 0.000 1.065 39 N CA -0.083 52.645 53.050 -0.536 0.000 0.884 39 N CB 2.272 40.517 38.487 -0.403 0.000 1.551 39 N HN 0.868 nan 8.380 nan 0.000 0.487 40 E N 3.560 123.586 120.200 -0.290 0.000 2.406 40 E HA 0.194 4.544 4.350 -0.000 0.000 0.297 40 E C -0.203 176.430 176.600 0.056 0.000 0.917 40 E CA -0.639 55.679 56.400 -0.137 0.000 0.795 40 E CB -0.072 29.522 29.700 -0.177 0.000 1.285 40 E HN 0.522 nan 8.360 nan 0.000 0.400 41 W N 3.610 124.858 121.300 -0.087 0.000 2.737 41 W HA 0.318 4.978 4.660 -0.000 0.000 0.262 41 W C 0.004 176.497 176.519 -0.042 0.000 1.282 41 W CA 0.235 57.545 57.345 -0.058 0.000 1.386 41 W CB -0.841 28.602 29.460 -0.028 0.000 1.099 41 W HN 0.561 nan 8.180 nan 0.000 0.621 42 D N 1.770 122.345 120.400 0.293 0.000 2.401 42 D HA 0.264 4.903 4.640 -0.000 0.000 0.254 42 D C 1.830 178.100 176.300 -0.050 0.000 1.192 42 D CA 1.134 55.152 54.000 0.029 0.000 0.885 42 D CB 1.496 42.381 40.800 0.141 0.000 1.147 42 D HN 0.077 nan 8.370 nan 0.000 0.478 43 K N 3.081 123.353 120.400 -0.212 0.000 2.034 43 K HA -0.265 4.054 4.320 -0.000 0.000 0.214 43 K C 1.785 178.199 176.600 -0.310 0.000 1.051 43 K CA 2.194 58.277 56.287 -0.340 0.000 0.931 43 K CB -1.650 30.483 32.500 -0.612 0.000 0.715 43 K HN 0.741 nan 8.250 nan 0.000 0.446 44 Y N 0.332 120.594 120.300 -0.063 0.000 2.242 44 Y HA 0.085 4.634 4.550 -0.000 0.000 0.291 44 Y C 3.093 178.911 175.900 -0.135 0.000 1.137 44 Y CA 0.725 58.729 58.100 -0.161 0.000 1.181 44 Y CB -0.376 37.844 38.460 -0.400 0.000 0.989 44 Y HN 0.332 nan 8.280 nan 0.000 0.527 45 A N 0.391 123.247 122.820 0.060 0.000 1.902 45 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 45 A C 2.078 179.746 177.584 0.140 0.000 1.181 45 A CA 1.781 53.868 52.037 0.084 0.000 0.623 45 A CB -0.728 18.327 19.000 0.091 0.000 0.818 45 A HN 0.525 nan 8.150 nan 0.000 0.443 46 Q N -0.493 119.358 119.800 0.086 0.000 2.181 46 Q HA -0.219 4.121 4.340 -0.000 0.000 0.205 46 Q C 1.961 178.061 176.000 0.168 0.000 0.980 46 Q CA 1.642 57.504 55.803 0.098 0.000 0.862 46 Q CB -0.199 28.553 28.738 0.022 0.000 0.905 46 Q HN 0.779 nan 8.270 nan 0.000 0.429 47 E N -0.092 120.205 120.200 0.162 0.000 2.031 47 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 47 E C 2.086 178.815 176.600 0.214 0.000 0.994 47 E CA 1.691 58.210 56.400 0.199 0.000 0.800 47 E CB 0.023 29.910 29.700 0.311 0.000 0.752 47 E HN 0.174 nan 8.360 nan 0.000 0.447 48 V N 0.444 120.534 119.914 0.294 0.000 2.407 48 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 48 V C 2.056 178.256 176.094 0.176 0.000 1.055 48 V CA 1.766 64.186 62.300 0.200 0.000 1.049 48 V CB -0.786 31.172 31.823 0.226 0.000 0.662 48 V HN 0.280 nan 8.190 nan 0.000 0.455 49 Y N 1.334 121.746 120.300 0.186 0.000 2.097 49 Y HA -0.289 4.260 4.550 -0.000 0.000 0.282 49 Y C 2.794 178.842 175.900 0.247 0.000 1.152 49 Y CA 2.407 60.700 58.100 0.322 0.000 1.136 49 Y CB -0.180 38.436 38.460 0.260 0.000 0.975 49 Y HN 0.349 nan 8.280 nan 0.000 0.498 50 E N -0.303 120.080 120.200 0.304 0.000 2.110 50 E HA -0.286 4.063 4.350 -0.000 0.000 0.193 50 E C 2.321 178.921 176.600 -0.001 0.000 0.988 50 E CA 1.410 57.903 56.400 0.155 0.000 0.804 50 E CB -0.294 29.486 29.700 0.134 0.000 0.745 50 E HN 0.588 nan 8.360 nan 0.000 0.458 51 M N 0.367 119.940 119.600 -0.045 0.000 2.213 51 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 51 M C 1.391 177.517 176.300 -0.290 0.000 1.062 51 M CA 1.377 56.592 55.300 -0.142 0.000 1.105 51 M CB 0.098 32.611 32.600 -0.144 0.000 1.385 51 M HN 0.130 nan 8.290 nan 0.000 0.417 52 N N -1.283 117.138 118.700 -0.466 0.000 2.415 52 N HA 0.053 4.792 4.740 -0.000 0.000 0.174 52 N C 0.670 175.598 175.510 -0.970 0.000 1.048 52 N CA 0.921 53.467 53.050 -0.840 0.000 0.895 52 N CB 0.383 38.080 38.487 -1.317 0.000 1.036 52 N HN 0.346 nan 8.380 nan 0.000 0.449 53 F N -0.336 119.466 119.950 -0.248 0.000 2.728 53 F HA 0.345 4.872 4.527 -0.000 0.000 0.314 53 F C 1.357 177.089 175.800 -0.115 0.000 1.094 53 F CA -0.177 57.689 58.000 -0.223 0.000 1.217 53 F CB 0.543 39.278 39.000 -0.443 0.000 1.056 53 F HN -0.110 nan 8.300 nan 0.000 0.577 54 G N 2.002 110.816 108.800 0.023 0.000 2.246 54 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 54 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 54 G C -0.199 174.747 174.900 0.077 0.000 1.055 54 G CA 0.509 45.630 45.100 0.036 0.000 0.851 54 G HN 0.566 nan 8.290 nan 0.000 0.500 55 E N -1.701 118.578 120.200 0.132 0.000 2.388 55 E HA 0.546 4.896 4.350 -0.000 0.000 0.282 55 E C -1.109 175.613 176.600 0.204 0.000 1.026 55 E CA -1.235 55.247 56.400 0.137 0.000 0.820 55 E CB 1.023 30.801 29.700 0.129 0.000 1.226 55 E HN 0.120 nan 8.360 nan 0.000 0.432 56 K N 2.845 123.312 120.400 0.112 0.000 2.183 56 K HA 0.424 4.744 4.320 -0.000 0.000 0.274 56 K C -2.430 174.161 176.600 -0.015 0.000 1.009 56 K CA -2.085 54.252 56.287 0.083 0.000 0.888 56 K CB 1.254 33.777 32.500 0.038 0.000 1.078 56 K HN 0.333 nan 8.250 nan 0.000 0.459 57 P HA 0.012 nan 4.420 nan 0.000 0.272 57 P C -0.822 176.345 177.300 -0.222 0.000 1.223 57 P CA -0.330 62.586 63.100 -0.307 0.000 0.784 57 P CB 0.657 32.065 31.700 -0.486 0.000 0.923 58 E N 0.525 120.554 120.200 -0.285 0.000 2.409 58 E HA 0.307 4.657 4.350 -0.000 0.000 0.257 58 E C 0.479 177.022 176.600 -0.095 0.000 1.150 58 E CA -0.321 55.996 56.400 -0.138 0.000 0.942 58 E CB 0.238 29.903 29.700 -0.059 0.000 0.979 58 E HN 0.546 nan 8.360 nan 0.000 0.447 59 G N 1.155 109.947 108.800 -0.012 0.000 2.568 59 G HA2 0.065 4.025 3.960 -0.000 0.000 0.293 59 G HA3 0.065 4.025 3.960 -0.000 0.000 0.293 59 G C -0.664 174.277 174.900 0.069 0.000 1.347 59 G CA -0.453 44.685 45.100 0.063 0.000 1.039 59 G HN 0.722 nan 8.290 nan 0.000 0.523 60 D N -0.828 119.697 120.400 0.208 0.000 8.176 60 D HA -0.176 4.464 4.640 -0.000 0.000 0.129 60 D C 1.408 177.681 176.300 -0.045 0.000 1.240 60 D CA 0.090 54.169 54.000 0.132 0.000 0.870 60 D CB -0.040 40.937 40.800 0.294 0.000 1.709 60 D HN 0.217 nan 8.370 nan 0.000 0.979 61 I N 3.644 124.092 120.570 -0.203 0.000 2.454 61 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 61 I C 2.446 178.490 176.117 -0.121 0.000 1.156 61 I CA 2.065 63.241 61.300 -0.207 0.000 1.433 61 I CB -0.330 37.426 38.000 -0.406 0.000 1.082 61 I HN 0.611 nan 8.210 nan 0.000 0.432 62 T N -2.340 112.157 114.554 -0.095 0.000 2.962 62 T HA -0.121 4.228 4.350 -0.000 0.000 0.270 62 T C 1.545 176.239 174.700 -0.011 0.000 1.088 62 T CA 0.937 63.016 62.100 -0.036 0.000 1.127 62 T CB -0.228 68.637 68.868 -0.005 0.000 0.883 62 T HN 0.340 nan 8.240 nan 0.000 0.493 63 Q N 0.523 120.323 119.800 -0.000 0.000 2.282 63 Q HA 0.357 4.696 4.340 -0.000 0.000 0.206 63 Q C 0.218 176.215 176.000 -0.005 0.000 0.878 63 Q CA -0.015 55.794 55.803 0.010 0.000 0.944 63 Q CB 0.584 29.343 28.738 0.036 0.000 1.100 63 Q HN 0.435 nan 8.270 nan 0.000 0.509 64 V N 3.112 123.012 119.914 -0.023 0.000 2.488 64 V HA 0.062 4.181 4.120 -0.000 0.000 0.277 64 V C 0.441 176.505 176.094 -0.050 0.000 1.046 64 V CA -0.686 61.595 62.300 -0.032 0.000 0.986 64 V CB 0.750 32.552 31.823 -0.034 0.000 0.989 64 V HN 0.195 nan 8.190 nan 0.000 0.475 65 N N 4.000 122.671 118.700 -0.047 0.000 2.406 65 N HA 0.029 4.769 4.740 -0.000 0.000 0.265 65 N C 1.211 176.673 175.510 -0.079 0.000 1.203 65 N CA 0.096 53.114 53.050 -0.052 0.000 0.945 65 N CB 0.516 38.979 38.487 -0.040 0.000 1.165 65 N HN 0.713 nan 8.380 nan 0.000 0.485 66 E N 2.983 123.135 120.200 -0.081 0.000 2.172 66 E HA -0.364 3.985 4.350 -0.000 0.000 0.213 66 E C 0.947 177.488 176.600 -0.098 0.000 1.051 66 E CA 1.789 58.132 56.400 -0.096 0.000 0.860 66 E CB -0.113 29.545 29.700 -0.070 0.000 0.755 66 E HN 0.638 nan 8.360 nan 0.000 0.462 67 K N 0.097 120.453 120.400 -0.073 0.000 2.360 67 K HA -0.100 4.219 4.320 -0.000 0.000 0.201 67 K C 2.300 178.852 176.600 -0.079 0.000 1.046 67 K CA 1.559 57.808 56.287 -0.064 0.000 0.945 67 K CB -0.179 32.294 32.500 -0.045 0.000 0.750 67 K HN 0.360 nan 8.250 nan 0.000 0.464 68 T N -1.307 113.187 114.554 -0.100 0.000 3.067 68 T HA 0.085 4.435 4.350 -0.000 0.000 0.261 68 T C 0.771 175.366 174.700 -0.176 0.000 1.110 68 T CA -0.025 62.011 62.100 -0.107 0.000 1.113 68 T CB -0.238 68.580 68.868 -0.083 0.000 0.917 68 T HN -0.034 nan 8.240 nan 0.000 0.499 69 I N 3.184 123.593 120.570 -0.269 0.000 2.556 69 I HA 0.229 4.398 4.170 -0.000 0.000 0.284 69 I C -2.176 173.797 176.117 -0.240 0.000 1.114 69 I CA -2.452 58.576 61.300 -0.454 0.000 1.418 69 I CB 0.660 38.314 38.000 -0.577 0.000 1.394 69 I HN 0.029 nan 8.210 nan 0.000 0.552 70 P HA -0.018 nan 4.420 nan 0.000 0.267 70 P C -0.942 176.390 177.300 0.054 0.000 1.200 70 P CA -0.129 62.936 63.100 -0.058 0.000 0.772 70 P CB 0.328 32.007 31.700 -0.034 0.000 0.855 71 D N 1.819 122.258 120.400 0.064 0.000 2.449 71 D HA 0.064 4.704 4.640 -0.000 0.000 0.236 71 D C 0.406 176.811 176.300 0.175 0.000 1.149 71 D CA 1.024 55.078 54.000 0.089 0.000 0.878 71 D CB -0.023 40.791 40.800 0.022 0.000 1.198 71 D HN 0.602 nan 8.370 nan 0.000 0.446 72 H N -2.592 116.477 119.070 -0.002 0.000 3.014 72 H HA 0.376 4.931 4.556 -0.000 0.000 0.337 72 H C -0.592 174.768 175.328 0.053 0.000 1.320 72 H CA -0.820 55.244 56.048 0.027 0.000 1.128 72 H CB 1.237 31.015 29.762 0.027 0.000 1.862 72 H HN 0.032 nan 8.280 nan 0.000 0.536 73 D N 0.538 120.995 120.400 0.096 0.000 2.324 73 D HA 0.164 4.804 4.640 -0.000 0.000 0.212 73 D C 0.214 176.570 176.300 0.094 0.000 0.984 73 D CA 0.939 54.973 54.000 0.055 0.000 0.885 73 D CB 1.275 42.130 40.800 0.092 0.000 0.996 73 D HN 0.369 nan 8.370 nan 0.000 0.505 74 I N 1.604 122.313 120.570 0.231 0.000 2.512 74 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 74 I C -0.864 175.474 176.117 0.369 0.000 1.069 74 I CA -0.762 60.676 61.300 0.229 0.000 1.056 74 I CB 3.048 41.163 38.000 0.191 0.000 1.229 74 I HN -0.199 nan 8.210 nan 0.000 0.429 75 L N 6.309 127.697 121.223 0.276 0.000 2.264 75 L HA 0.555 4.894 4.340 -0.000 0.000 0.289 75 L C -0.800 176.106 176.870 0.059 0.000 1.044 75 L CA -0.038 54.929 54.840 0.211 0.000 0.807 75 L CB 0.752 42.929 42.059 0.197 0.000 1.192 75 L HN 0.691 nan 8.230 nan 0.000 0.425 76 C N 4.716 123.992 119.300 -0.039 0.000 2.355 76 C HA 0.910 5.370 4.460 -0.000 0.000 0.332 76 C C 0.229 174.907 174.990 -0.520 0.000 1.255 76 C CA -0.488 58.281 59.018 -0.415 0.000 1.792 76 C CB 0.701 28.143 27.740 -0.495 0.000 2.300 76 C HN 0.924 nan 8.230 nan 0.000 0.515 77 A N 1.807 124.172 122.820 -0.758 0.000 2.541 77 A HA 0.629 4.949 4.320 -0.000 0.000 0.285 77 A C -0.304 177.157 177.584 -0.205 0.000 1.058 77 A CA -0.075 51.794 52.037 -0.281 0.000 0.886 77 A CB 0.200 19.251 19.000 0.086 0.000 1.411 77 A HN 1.187 nan 8.150 nan 0.000 0.403 78 G N 2.667 111.419 108.800 -0.080 0.000 3.161 78 G HA2 0.535 4.495 3.960 -0.000 0.000 0.328 78 G HA3 0.535 4.495 3.960 -0.000 0.000 0.328 78 G C 0.058 174.858 174.900 -0.167 0.000 1.037 78 G CA -0.479 44.627 45.100 0.010 0.000 1.416 78 G HN 0.996 nan 8.290 nan 0.000 0.486 79 F N 1.639 121.325 119.950 -0.441 0.000 2.440 79 F HA 0.572 5.099 4.527 -0.000 0.000 0.323 79 F C -2.102 173.460 175.800 -0.395 0.000 1.192 79 F CA -2.994 54.509 58.000 -0.829 0.000 1.252 79 F CB -0.452 37.964 39.000 -0.973 0.000 1.214 79 F HN 0.093 nan 8.300 nan 0.000 0.578 80 P HA -0.070 nan 4.420 nan 0.000 0.263 80 P C 0.198 177.531 177.300 0.054 0.000 1.168 80 P CA 0.211 63.314 63.100 0.004 0.000 0.759 80 P CB 0.264 32.024 31.700 0.101 0.000 0.782 81 C N 0.657 119.995 119.300 0.063 0.000 3.580 81 C HA 0.184 4.644 4.460 -0.000 0.000 0.337 81 C C 1.871 176.934 174.990 0.121 0.000 1.412 81 C CA -0.050 59.041 59.018 0.122 0.000 1.797 81 C CB -1.062 26.677 27.740 -0.002 0.000 2.470 81 C HN 0.433 nan 8.230 nan 0.000 0.691 82 Q N 2.978 122.818 119.800 0.066 0.000 2.197 82 Q HA -0.062 4.277 4.340 -0.000 0.000 0.207 82 Q C 2.293 178.227 176.000 -0.109 0.000 0.984 82 Q CA 2.367 58.165 55.803 -0.009 0.000 0.869 82 Q CB -0.421 28.289 28.738 -0.046 0.000 0.906 82 Q HN 0.819 nan 8.270 nan 0.000 0.426 83 A N -1.084 121.608 122.820 -0.213 0.000 2.206 83 A HA 0.046 4.366 4.320 -0.000 0.000 0.211 83 A C 1.017 178.025 177.584 -0.960 0.000 1.158 83 A CA 0.627 52.330 52.037 -0.558 0.000 0.761 83 A CB -0.145 18.445 19.000 -0.683 0.000 0.801 83 A HN 0.399 nan 8.150 nan 0.000 0.473 84 F N -1.736 118.091 119.950 -0.206 0.000 2.834 84 F HA 0.255 4.782 4.527 -0.000 0.000 0.332 84 F C 1.256 176.941 175.800 -0.192 0.000 1.056 84 F CA 0.038 57.819 58.000 -0.364 0.000 1.178 84 F CB 0.017 38.900 39.000 -0.196 0.000 1.037 84 F HN 0.041 nan 8.300 nan 0.000 0.580 85 S N 1.821 117.551 115.700 0.050 0.000 2.563 85 S HA 0.009 4.479 4.470 -0.000 0.000 0.284 85 S C 1.497 176.112 174.600 0.024 0.000 1.331 85 S CA -0.336 57.890 58.200 0.043 0.000 1.047 85 S CB 0.410 63.633 63.200 0.038 0.000 0.859 85 S HN 0.413 nan 8.310 nan 0.000 0.514 86 I N 3.970 124.563 120.570 0.038 0.000 2.614 86 I HA -0.080 4.089 4.170 -0.000 0.000 0.258 86 I C 2.051 178.185 176.117 0.027 0.000 1.189 86 I CA 1.276 62.598 61.300 0.037 0.000 1.462 86 I CB -0.245 37.778 38.000 0.038 0.000 1.092 86 I HN 0.697 nan 8.210 nan 0.000 0.442 87 S N -0.050 115.666 115.700 0.027 0.000 2.562 87 S HA 0.173 4.642 4.470 -0.000 0.000 0.221 87 S C 0.904 175.513 174.600 0.014 0.000 0.975 87 S CA 0.391 58.607 58.200 0.027 0.000 0.918 87 S CB -0.267 62.957 63.200 0.040 0.000 0.772 87 S HN 0.611 nan 8.310 nan 0.000 0.531 88 G N 0.370 109.169 108.800 -0.002 0.000 2.857 88 G HA2 0.363 4.323 3.960 -0.000 0.000 0.217 88 G HA3 0.363 4.323 3.960 -0.000 0.000 0.217 88 G C 0.314 175.197 174.900 -0.028 0.000 1.357 88 G CA -0.347 44.739 45.100 -0.024 0.000 1.033 88 G HN 0.105 nan 8.290 nan 0.000 0.571 89 K N -0.399 119.972 120.400 -0.048 0.000 2.228 89 K HA 0.037 4.357 4.320 -0.000 0.000 0.202 89 K C 0.816 177.392 176.600 -0.040 0.000 1.051 89 K CA 0.494 56.756 56.287 -0.041 0.000 0.960 89 K CB -0.019 32.452 32.500 -0.049 0.000 0.743 89 K HN 0.646 nan 8.250 nan 0.000 0.458 90 Q N -0.402 119.347 119.800 -0.084 0.000 2.503 90 Q HA -0.216 4.124 4.340 -0.000 0.000 0.267 90 Q C 0.303 176.277 176.000 -0.044 0.000 1.030 90 Q CA 0.669 56.423 55.803 -0.083 0.000 1.041 90 Q CB -1.499 27.291 28.738 0.088 0.000 1.406 90 Q HN 0.266 nan 8.270 nan 0.000 0.524 91 K N 0.372 120.700 120.400 -0.119 0.000 2.574 91 K HA -0.024 4.296 4.320 -0.000 0.000 0.193 91 K C 1.491 178.017 176.600 -0.123 0.000 1.035 91 K CA 0.620 56.858 56.287 -0.081 0.000 0.982 91 K CB -0.157 32.303 32.500 -0.067 0.000 0.795 91 K HN 0.533 nan 8.250 nan 0.000 0.491 92 G N 1.724 110.299 108.800 -0.376 0.000 2.672 92 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.324 92 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.324 92 G C 0.726 175.495 174.900 -0.219 0.000 1.286 92 G CA 0.692 45.439 45.100 -0.588 0.000 1.004 92 G HN 0.364 nan 8.290 nan 0.000 0.548 93 F N 1.337 121.397 119.950 0.183 0.000 2.494 93 F HA 0.060 4.586 4.527 -0.000 0.000 0.298 93 F C 2.244 178.136 175.800 0.154 0.000 1.106 93 F CA 1.014 59.186 58.000 0.286 0.000 1.452 93 F CB 0.138 39.371 39.000 0.389 0.000 1.085 93 F HN 0.154 nan 8.300 nan 0.000 0.569 94 E N 0.255 120.587 120.200 0.220 0.000 2.394 94 E HA 0.027 4.376 4.350 -0.000 0.000 0.191 94 E C -0.376 176.267 176.600 0.072 0.000 1.044 94 E CA 0.172 56.650 56.400 0.130 0.000 0.939 94 E CB -0.291 29.462 29.700 0.088 0.000 1.089 94 E HN 0.271 nan 8.360 nan 0.000 0.456 95 D N -0.220 120.219 120.400 0.065 0.000 2.350 95 D HA 0.092 4.732 4.640 -0.000 0.000 0.245 95 D C 1.065 177.411 176.300 0.076 0.000 1.036 95 D CA -0.251 53.763 54.000 0.022 0.000 0.848 95 D CB 1.618 42.374 40.800 -0.074 0.000 1.307 95 D HN -0.131 nan 8.370 nan 0.000 0.469 96 S N 3.416 119.159 115.700 0.073 0.000 2.402 96 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 96 S C 1.250 175.930 174.600 0.134 0.000 1.030 96 S CA 0.993 59.256 58.200 0.105 0.000 1.003 96 S CB -0.166 63.095 63.200 0.101 0.000 0.813 96 S HN 0.580 nan 8.310 nan 0.000 0.477 97 R N 0.756 121.326 120.500 0.116 0.000 2.552 97 R HA 0.372 4.711 4.340 -0.000 0.000 0.314 97 R C 1.321 177.713 176.300 0.153 0.000 1.041 97 R CA 0.320 56.503 56.100 0.137 0.000 1.076 97 R CB 0.326 30.703 30.300 0.129 0.000 1.290 97 R HN 0.428 nan 8.270 nan 0.000 0.563 98 G N 0.055 108.958 108.800 0.171 0.000 3.377 98 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.257 98 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.257 98 G C 0.963 176.190 174.900 0.545 0.000 1.038 98 G CA -0.056 45.202 45.100 0.262 0.000 0.809 98 G HN 0.281 nan 8.290 nan 0.000 0.526 99 T N -1.093 113.715 114.554 0.422 0.000 3.069 99 T HA 0.204 4.554 4.350 -0.000 0.000 0.252 99 T C 2.028 176.920 174.700 0.320 0.000 1.053 99 T CA -0.274 62.128 62.100 0.504 0.000 0.964 99 T CB 0.104 69.207 68.868 0.393 0.000 1.005 99 T HN -0.048 nan 8.240 nan 0.000 0.532 100 L N 0.771 122.115 121.223 0.203 0.000 2.189 100 L HA -0.005 4.335 4.340 -0.000 0.000 0.214 100 L C 2.077 178.831 176.870 -0.194 0.000 1.097 100 L CA 1.509 56.389 54.840 0.067 0.000 0.764 100 L CB -1.670 40.411 42.059 0.038 0.000 0.900 100 L HN 0.356 nan 8.230 nan 0.000 0.436 101 F N 0.569 120.200 119.950 -0.531 0.000 2.161 101 F HA -0.250 4.277 4.527 -0.000 0.000 0.300 101 F C 2.207 177.606 175.800 -0.668 0.000 1.089 101 F CA 1.261 58.720 58.000 -0.902 0.000 1.282 101 F CB -0.512 37.857 39.000 -1.052 0.000 1.010 101 F HN -0.021 nan 8.300 nan 0.000 0.485 102 F N 0.601 120.310 119.950 -0.402 0.000 2.293 102 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 102 F C 2.338 177.932 175.800 -0.343 0.000 1.086 102 F CA 1.249 59.005 58.000 -0.407 0.000 1.375 102 F CB -0.641 38.240 39.000 -0.198 0.000 1.045 102 F HN 0.010 nan 8.300 nan 0.000 0.516 103 D N 0.587 120.906 120.400 -0.135 0.000 2.123 103 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 103 D C 2.434 178.626 176.300 -0.180 0.000 0.976 103 D CA 1.220 55.163 54.000 -0.094 0.000 0.831 103 D CB -0.186 40.607 40.800 -0.012 0.000 0.974 103 D HN 0.288 nan 8.370 nan 0.000 0.469 104 I N 1.758 122.159 120.570 -0.282 0.000 2.163 104 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 104 I C 2.703 178.589 176.117 -0.386 0.000 1.085 104 I CA 1.045 62.163 61.300 -0.304 0.000 1.347 104 I CB -0.268 37.478 38.000 -0.423 0.000 1.044 104 I HN -0.084 nan 8.210 nan 0.000 0.408 105 A N 0.808 123.246 122.820 -0.635 0.000 1.940 105 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 105 A C 2.430 179.879 177.584 -0.225 0.000 1.176 105 A CA 2.005 53.754 52.037 -0.481 0.000 0.631 105 A CB -0.728 17.923 19.000 -0.581 0.000 0.814 105 A HN 0.439 nan 8.150 nan 0.000 0.446 106 R N -0.133 120.258 120.500 -0.182 0.000 2.096 106 R HA -0.077 4.262 4.340 -0.000 0.000 0.235 106 R C 1.818 178.065 176.300 -0.088 0.000 1.127 106 R CA 1.804 57.844 56.100 -0.100 0.000 0.968 106 R CB -0.403 29.850 30.300 -0.078 0.000 0.861 106 R HN 0.545 nan 8.270 nan 0.000 0.440 107 I N 0.290 120.796 120.570 -0.107 0.000 2.286 107 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 107 I C 2.262 178.356 176.117 -0.039 0.000 1.104 107 I CA 0.729 61.983 61.300 -0.077 0.000 1.397 107 I CB -0.154 37.792 38.000 -0.091 0.000 1.072 107 I HN 0.010 nan 8.210 nan 0.000 0.417 108 V N 0.959 120.832 119.914 -0.069 0.000 2.343 108 V HA -0.286 3.833 4.120 -0.000 0.000 0.247 108 V C 2.644 178.746 176.094 0.012 0.000 1.051 108 V CA 1.891 64.165 62.300 -0.044 0.000 1.036 108 V CB -0.789 30.940 31.823 -0.156 0.000 0.654 108 V HN 0.400 nan 8.190 nan 0.000 0.451 109 R N -0.059 120.436 120.500 -0.008 0.000 2.117 109 R HA -0.272 4.068 4.340 -0.000 0.000 0.243 109 R C 2.262 178.572 176.300 0.017 0.000 1.143 109 R CA 2.262 58.374 56.100 0.020 0.000 0.968 109 R CB -0.090 30.207 30.300 -0.005 0.000 0.863 109 R HN 0.616 nan 8.270 nan 0.000 0.444 110 E N -0.008 120.191 120.200 -0.002 0.000 2.102 110 E HA -0.044 4.305 4.350 -0.000 0.000 0.190 110 E C 1.112 177.708 176.600 -0.007 0.000 0.971 110 E CA 1.133 57.528 56.400 -0.008 0.000 0.821 110 E CB 0.348 30.034 29.700 -0.023 0.000 0.777 110 E HN 0.146 nan 8.360 nan 0.000 0.460 111 K N 0.432 120.831 120.400 -0.001 0.000 2.361 111 K HA 0.100 4.419 4.320 -0.000 0.000 0.194 111 K C -0.211 176.348 176.600 -0.067 0.000 1.032 111 K CA 0.007 56.277 56.287 -0.028 0.000 1.048 111 K CB 0.527 33.037 32.500 0.017 0.000 0.842 111 K HN -0.090 nan 8.250 nan 0.000 0.526 112 K N 1.827 122.229 120.400 0.004 0.000 3.777 112 K HA -0.139 4.181 4.320 -0.000 0.000 0.276 112 K C -2.464 174.144 176.600 0.014 0.000 0.877 112 K CA 0.459 56.791 56.287 0.074 0.000 0.724 112 K CB -1.641 30.875 32.500 0.026 0.000 1.589 112 K HN 0.341 nan 8.250 nan 0.000 0.444 113 P HA 0.042 nan 4.420 nan 0.000 0.273 113 P C 0.737 178.085 177.300 0.081 0.000 1.250 113 P CA -0.242 62.774 63.100 -0.140 0.000 0.793 113 P CB 0.719 32.267 31.700 -0.254 0.000 1.011 114 K N -0.458 119.969 120.400 0.045 0.000 2.097 114 K HA 0.056 4.376 4.320 -0.000 0.000 0.205 114 K C 0.423 177.106 176.600 0.138 0.000 1.050 114 K CA 1.069 57.414 56.287 0.098 0.000 0.938 114 K CB -0.065 32.483 32.500 0.080 0.000 0.718 114 K HN 0.268 nan 8.250 nan 0.000 0.442 115 V N 0.922 120.864 119.914 0.047 0.000 2.925 115 V HA 0.254 4.374 4.120 -0.000 0.000 0.311 115 V C -0.880 175.170 176.094 -0.074 0.000 1.104 115 V CA -1.020 61.204 62.300 -0.126 0.000 0.954 115 V CB 2.374 33.989 31.823 -0.347 0.000 1.022 115 V HN -0.255 nan 8.190 nan 0.000 0.427 116 V N 4.428 124.251 119.914 -0.151 0.000 2.376 116 V HA 0.442 4.562 4.120 -0.000 0.000 0.287 116 V C -1.006 175.090 176.094 0.003 0.000 1.015 116 V CA -0.376 61.873 62.300 -0.086 0.000 0.834 116 V CB 1.469 33.168 31.823 -0.207 0.000 1.001 116 V HN 0.694 nan 8.190 nan 0.000 0.428 117 F N 7.041 126.919 119.950 -0.121 0.000 2.325 117 F HA 0.714 5.240 4.527 -0.000 0.000 0.369 117 F C -0.318 175.482 175.800 -0.000 0.000 1.095 117 F CA -1.542 56.430 58.000 -0.047 0.000 1.082 117 F CB 1.079 40.080 39.000 0.002 0.000 1.289 117 F HN 0.381 nan 8.300 nan 0.000 0.462 118 M N 4.238 124.024 119.600 0.310 0.000 2.644 118 M HA 0.458 4.938 4.480 -0.000 0.000 0.316 118 M C -0.618 175.777 176.300 0.158 0.000 1.200 118 M CA -0.715 54.681 55.300 0.159 0.000 0.944 118 M CB 2.540 35.294 32.600 0.257 0.000 1.691 118 M HN 0.443 nan 8.290 nan 0.000 0.471 119 E N 1.922 122.108 120.200 -0.023 0.000 2.366 119 E HA 0.480 4.830 4.350 -0.000 0.000 0.278 119 E C -2.169 174.075 176.600 -0.592 0.000 0.923 119 E CA -0.382 55.869 56.400 -0.248 0.000 0.761 119 E CB 2.533 32.195 29.700 -0.063 0.000 1.231 119 E HN 0.812 nan 8.360 nan 0.000 0.443 120 N N 1.207 119.502 118.700 -0.674 0.000 3.116 120 N HA 0.210 4.949 4.740 -0.000 0.000 0.244 120 N C -0.690 174.554 175.510 -0.443 0.000 1.485 120 N CA -0.056 52.554 53.050 -0.733 0.000 0.884 120 N CB 1.714 39.448 38.487 -1.255 0.000 1.415 120 N HN 0.326 nan 8.380 nan 0.000 0.524 121 V N 0.485 120.238 119.914 -0.267 0.000 3.139 121 V HA 0.134 4.253 4.120 -0.000 0.000 0.307 121 V C 1.876 177.932 176.094 -0.064 0.000 1.095 121 V CA 0.101 62.328 62.300 -0.121 0.000 1.160 121 V CB 0.513 32.320 31.823 -0.026 0.000 1.003 121 V HN 0.887 nan 8.190 nan 0.000 0.489 122 K N 2.138 122.515 120.400 -0.040 0.000 2.063 122 K HA -0.263 4.056 4.320 -0.000 0.000 0.208 122 K C 1.790 178.419 176.600 0.048 0.000 1.048 122 K CA 2.413 58.697 56.287 -0.005 0.000 0.928 122 K CB -0.305 32.194 32.500 -0.001 0.000 0.713 122 K HN 0.891 nan 8.250 nan 0.000 0.442 123 N N -0.097 118.640 118.700 0.062 0.000 2.519 123 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 123 N C 1.359 176.945 175.510 0.126 0.000 1.062 123 N CA 0.608 53.710 53.050 0.087 0.000 0.910 123 N CB -0.231 38.306 38.487 0.083 0.000 0.958 123 N HN 0.276 nan 8.380 nan 0.000 0.445 124 F N 0.617 120.537 119.950 -0.050 0.000 2.171 124 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 124 F C 2.126 177.896 175.800 -0.049 0.000 1.090 124 F CA 1.340 59.267 58.000 -0.122 0.000 1.293 124 F CB -0.373 38.452 39.000 -0.291 0.000 1.013 124 F HN 0.110 nan 8.300 nan 0.000 0.486 125 A N -0.512 122.415 122.820 0.178 0.000 1.933 125 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 125 A C 2.170 179.770 177.584 0.027 0.000 1.175 125 A CA 2.001 54.106 52.037 0.113 0.000 0.628 125 A CB -1.111 17.952 19.000 0.105 0.000 0.814 125 A HN 0.473 nan 8.150 nan 0.000 0.444 126 S N -1.690 114.027 115.700 0.030 0.000 2.540 126 S HA 0.135 4.605 4.470 -0.000 0.000 0.218 126 S C 0.552 175.151 174.600 -0.002 0.000 0.977 126 S CA -0.042 58.164 58.200 0.010 0.000 0.918 126 S CB -0.574 62.640 63.200 0.023 0.000 0.806 126 S HN 0.621 nan 8.310 nan 0.000 0.496 127 H N 3.058 122.062 119.070 -0.111 0.000 3.034 127 H HA 0.219 4.775 4.556 -0.000 0.000 0.324 127 H C 0.254 175.501 175.328 -0.135 0.000 1.015 127 H CA 1.385 57.363 56.048 -0.115 0.000 1.429 127 H CB -0.129 29.558 29.762 -0.125 0.000 1.429 127 H HN 0.279 nan 8.280 nan 0.000 0.585 128 D N 3.876 123.839 120.400 -0.729 0.000 2.697 128 D HA -0.265 4.375 4.640 -0.000 0.000 0.238 128 D C -0.747 175.395 176.300 -0.262 0.000 1.152 128 D CA 1.143 54.809 54.000 -0.557 0.000 0.666 128 D CB -1.447 38.923 40.800 -0.717 0.000 1.037 128 D HN 0.870 nan 8.370 nan 0.000 0.423 129 N N -0.492 118.106 118.700 -0.170 0.000 2.714 129 N HA -0.209 4.531 4.740 -0.000 0.000 0.252 129 N C 1.274 176.734 175.510 -0.083 0.000 1.014 129 N CA 1.840 54.832 53.050 -0.096 0.000 0.735 129 N CB -1.423 37.021 38.487 -0.073 0.000 0.924 129 N HN 1.091 nan 8.380 nan 0.000 0.540 130 G N -0.378 108.366 108.800 -0.093 0.000 2.196 130 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.268 130 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.268 130 G C 1.104 175.955 174.900 -0.082 0.000 0.975 130 G CA 0.694 45.751 45.100 -0.073 0.000 0.648 130 G HN 0.560 nan 8.290 nan 0.000 0.538 131 N N 0.214 118.857 118.700 -0.095 0.000 2.166 131 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 131 N C 2.207 177.697 175.510 -0.033 0.000 1.019 131 N CA 1.845 54.866 53.050 -0.049 0.000 0.856 131 N CB -0.361 38.109 38.487 -0.029 0.000 0.993 131 N HN 0.519 nan 8.380 nan 0.000 0.426 132 T N 2.044 116.506 114.554 -0.153 0.000 2.708 132 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 132 T C 1.985 176.542 174.700 -0.239 0.000 1.037 132 T CA 0.637 62.584 62.100 -0.255 0.000 1.146 132 T CB -0.322 68.199 68.868 -0.578 0.000 0.865 132 T HN 0.067 nan 8.240 nan 0.000 0.435 133 L N 1.293 122.351 121.223 -0.276 0.000 2.046 133 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 133 L C 2.387 179.208 176.870 -0.082 0.000 1.077 133 L CA 1.792 56.584 54.840 -0.079 0.000 0.747 133 L CB -0.779 41.297 42.059 0.029 0.000 0.896 133 L HN 0.251 nan 8.230 nan 0.000 0.432 134 E N -0.971 119.189 120.200 -0.067 0.000 2.077 134 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 134 E C 2.134 178.677 176.600 -0.094 0.000 0.989 134 E CA 1.669 58.025 56.400 -0.072 0.000 0.800 134 E CB -0.010 29.674 29.700 -0.027 0.000 0.746 134 E HN 0.403 nan 8.360 nan 0.000 0.452 135 V N 0.553 120.458 119.914 -0.015 0.000 2.287 135 V HA -0.283 3.836 4.120 -0.000 0.000 0.248 135 V C 2.435 178.454 176.094 -0.125 0.000 1.053 135 V CA 1.583 63.901 62.300 0.030 0.000 1.027 135 V CB -0.450 31.518 31.823 0.243 0.000 0.646 135 V HN 0.187 nan 8.190 nan 0.000 0.447 136 V N -0.143 119.584 119.914 -0.311 0.000 2.287 136 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 136 V C 2.431 178.147 176.094 -0.630 0.000 1.053 136 V CA 2.489 64.381 62.300 -0.681 0.000 1.027 136 V CB -0.711 30.721 31.823 -0.653 0.000 0.646 136 V HN 0.578 nan 8.190 nan 0.000 0.447 137 K N 0.252 120.148 120.400 -0.840 0.000 1.991 137 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 137 K C 2.063 178.409 176.600 -0.424 0.000 1.049 137 K CA 2.107 57.743 56.287 -1.085 0.000 0.932 137 K CB -0.269 31.806 32.500 -0.709 0.000 0.717 137 K HN 0.450 nan 8.250 nan 0.000 0.441 138 N N 0.192 118.760 118.700 -0.220 0.000 2.166 138 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 138 N C 1.764 177.265 175.510 -0.014 0.000 1.019 138 N CA 1.765 54.771 53.050 -0.074 0.000 0.856 138 N CB -0.734 37.734 38.487 -0.032 0.000 0.993 138 N HN 0.284 nan 8.380 nan 0.000 0.426 139 T N 1.886 116.444 114.554 0.008 0.000 2.708 139 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 139 T C 1.980 176.748 174.700 0.113 0.000 1.037 139 T CA 0.934 63.103 62.100 0.115 0.000 1.146 139 T CB -0.064 68.980 68.868 0.293 0.000 0.865 139 T HN 0.103 nan 8.240 nan 0.000 0.435 140 M N 1.732 121.380 119.600 0.080 0.000 2.086 140 M HA -0.057 4.422 4.480 -0.000 0.000 0.261 140 M C 2.079 178.501 176.300 0.205 0.000 1.067 140 M CA 1.348 56.728 55.300 0.133 0.000 1.116 140 M CB -1.439 31.262 32.600 0.168 0.000 1.348 140 M HN 0.190 nan 8.290 nan 0.000 0.407 141 N N 0.360 119.133 118.700 0.122 0.000 2.104 141 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 141 N C 1.648 177.232 175.510 0.122 0.000 1.024 141 N CA 1.077 54.206 53.050 0.131 0.000 0.853 141 N CB -0.477 38.052 38.487 0.069 0.000 1.008 141 N HN 0.452 nan 8.380 nan 0.000 0.424 142 E N 0.792 121.050 120.200 0.097 0.000 2.204 142 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 142 E C 1.481 178.145 176.600 0.106 0.000 0.990 142 E CA 0.446 56.895 56.400 0.082 0.000 0.821 142 E CB -0.017 29.721 29.700 0.063 0.000 0.750 142 E HN 0.348 nan 8.360 nan 0.000 0.477 143 L N 0.453 121.779 121.223 0.171 0.000 2.610 143 L HA -0.041 4.299 4.340 -0.000 0.000 0.232 143 L C 0.126 177.144 176.870 0.248 0.000 1.149 143 L CA 0.309 55.292 54.840 0.238 0.000 0.872 143 L CB 0.041 42.283 42.059 0.305 0.000 0.992 143 L HN 0.061 nan 8.230 nan 0.000 0.447 144 D N -1.193 119.302 120.400 0.158 0.000 2.798 144 D HA -0.218 4.422 4.640 -0.000 0.000 0.237 144 D C -0.982 175.233 176.300 -0.142 0.000 1.092 144 D CA 0.611 54.610 54.000 -0.001 0.000 0.727 144 D CB -1.128 39.619 40.800 -0.089 0.000 1.087 144 D HN 0.184 nan 8.370 nan 0.000 0.437 145 Y N -0.490 119.863 120.300 0.087 0.000 2.545 145 Y HA 0.532 5.082 4.550 -0.000 0.000 0.348 145 Y C 0.885 176.876 175.900 0.150 0.000 1.002 145 Y CA -0.489 57.684 58.100 0.122 0.000 1.039 145 Y CB 1.673 40.211 38.460 0.130 0.000 1.271 145 Y HN 0.022 nan 8.280 nan 0.000 0.467 146 S N 1.067 116.976 115.700 0.348 0.000 2.632 146 S HA 0.592 5.062 4.470 -0.000 0.000 0.267 146 S C -1.085 173.716 174.600 0.334 0.000 1.276 146 S CA -0.465 57.893 58.200 0.264 0.000 0.998 146 S CB 1.061 64.422 63.200 0.269 0.000 0.953 146 S HN 0.503 nan 8.310 nan 0.000 0.547 147 F N 1.466 121.421 119.950 0.008 0.000 2.612 147 F HA 0.388 4.915 4.527 -0.000 0.000 0.332 147 F C -0.769 175.012 175.800 -0.032 0.000 1.167 147 F CA -0.494 57.535 58.000 0.048 0.000 0.970 147 F CB 1.230 40.271 39.000 0.069 0.000 1.234 147 F HN 0.703 nan 8.300 nan 0.000 0.453 148 H N 5.018 123.967 119.070 -0.202 0.000 2.511 148 H HA 0.774 5.330 4.556 -0.000 0.000 0.328 148 H C -0.859 174.445 175.328 -0.039 0.000 1.044 148 H CA -0.611 55.459 56.048 0.037 0.000 1.212 148 H CB 1.693 31.563 29.762 0.181 0.000 1.428 148 H HN 0.737 nan 8.280 nan 0.000 0.483 149 A N 3.323 126.235 122.820 0.153 0.000 2.414 149 A HA 0.648 4.968 4.320 -0.000 0.000 0.306 149 A C -0.721 176.840 177.584 -0.039 0.000 1.054 149 A CA -0.692 51.375 52.037 0.049 0.000 0.724 149 A CB 2.161 21.116 19.000 -0.075 0.000 1.267 149 A HN 0.598 nan 8.150 nan 0.000 0.418 150 K N 0.978 121.224 120.400 -0.256 0.000 2.572 150 K HA 0.502 4.822 4.320 -0.000 0.000 0.263 150 K C -2.010 174.455 176.600 -0.224 0.000 0.932 150 K CA -0.352 55.653 56.287 -0.469 0.000 0.838 150 K CB 1.865 33.553 32.500 -1.354 0.000 1.366 150 K HN 0.562 nan 8.250 nan 0.000 0.425 151 V N 5.328 125.171 119.914 -0.118 0.000 2.432 151 V HA 0.459 4.578 4.120 -0.000 0.000 0.275 151 V C -0.328 175.781 176.094 0.024 0.000 1.043 151 V CA -0.484 61.802 62.300 -0.023 0.000 0.925 151 V CB 0.698 32.513 31.823 -0.013 0.000 0.985 151 V HN 0.581 nan 8.190 nan 0.000 0.466 152 L N 4.472 125.787 121.223 0.154 0.000 2.365 152 L HA 0.561 4.901 4.340 -0.000 0.000 0.273 152 L C -0.202 176.790 176.870 0.204 0.000 1.000 152 L CA -0.635 54.308 54.840 0.172 0.000 0.819 152 L CB 2.071 44.157 42.059 0.044 0.000 1.284 152 L HN 0.515 nan 8.230 nan 0.000 0.418 153 N N 1.314 120.131 118.700 0.195 0.000 2.422 153 N HA 0.283 5.023 4.740 -0.000 0.000 0.266 153 N C 0.621 176.244 175.510 0.190 0.000 1.007 153 N CA 0.004 53.137 53.050 0.138 0.000 0.941 153 N CB 2.120 40.647 38.487 0.065 0.000 1.115 153 N HN 0.762 nan 8.380 nan 0.000 0.492 154 A N 3.733 126.638 122.820 0.143 0.000 1.986 154 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 154 A C 1.945 179.564 177.584 0.059 0.000 1.171 154 A CA 1.662 53.779 52.037 0.134 0.000 0.640 154 A CB -0.649 18.398 19.000 0.078 0.000 0.811 154 A HN 0.772 nan 8.150 nan 0.000 0.451 155 L N -2.194 119.024 121.223 -0.008 0.000 2.265 155 L HA -0.060 4.279 4.340 -0.000 0.000 0.215 155 L C 0.964 177.697 176.870 -0.228 0.000 1.117 155 L CA 2.198 56.980 54.840 -0.097 0.000 0.782 155 L CB -0.755 41.260 42.059 -0.073 0.000 0.914 155 L HN 0.140 nan 8.230 nan 0.000 0.441 156 D N -1.115 119.114 120.400 -0.287 0.000 2.349 156 D HA -0.019 4.620 4.640 -0.000 0.000 0.224 156 D C 0.383 175.853 176.300 -1.382 0.000 1.029 156 D CA 0.823 54.401 54.000 -0.704 0.000 0.879 156 D CB 0.116 40.494 40.800 -0.703 0.000 0.906 156 D HN 0.554 nan 8.370 nan 0.000 0.528 157 Y N -0.705 119.262 120.300 -0.555 0.000 2.716 157 Y HA 0.363 4.913 4.550 -0.000 0.000 0.260 157 Y C 1.576 177.334 175.900 -0.237 0.000 1.141 157 Y CA -0.370 57.350 58.100 -0.633 0.000 1.168 157 Y CB 1.070 39.437 38.460 -0.155 0.000 1.189 157 Y HN -0.039 nan 8.280 nan 0.000 0.549 158 G N 0.287 108.939 108.800 -0.248 0.000 2.175 158 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 158 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 158 G C -0.204 174.710 174.900 0.023 0.000 0.982 158 G CA -0.185 44.981 45.100 0.111 0.000 0.641 158 G HN 0.162 nan 8.290 nan 0.000 0.527 159 I N 2.005 122.565 120.570 -0.017 0.000 2.378 159 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 159 I C -2.039 174.029 176.117 -0.081 0.000 0.992 159 I CA -2.816 58.464 61.300 -0.034 0.000 1.154 159 I CB 1.596 39.600 38.000 0.006 0.000 1.315 159 I HN -0.135 nan 8.210 nan 0.000 0.448 160 P HA 0.102 nan 4.420 nan 0.000 0.235 160 P C -0.492 176.773 177.300 -0.058 0.000 1.765 160 P CA 0.143 63.174 63.100 -0.116 0.000 1.034 160 P CB 0.209 31.824 31.700 -0.141 0.000 1.984 161 Q N 2.073 121.849 119.800 -0.040 0.000 2.309 161 Q HA 0.248 4.588 4.340 -0.000 0.000 0.273 161 Q C -0.414 175.579 176.000 -0.013 0.000 1.040 161 Q CA -0.816 54.974 55.803 -0.021 0.000 0.834 161 Q CB 1.979 30.712 28.738 -0.007 0.000 1.345 161 Q HN 0.090 nan 8.270 nan 0.000 0.414 162 K N 2.825 123.214 120.400 -0.019 0.000 3.006 162 K HA 0.266 4.585 4.320 -0.000 0.000 0.262 162 K C -0.261 176.341 176.600 0.003 0.000 1.289 162 K CA -0.348 55.933 56.287 -0.011 0.000 1.245 162 K CB 0.312 32.798 32.500 -0.023 0.000 1.614 162 K HN 0.266 nan 8.250 nan 0.000 0.322 163 R N 2.261 122.774 120.500 0.021 0.000 2.205 163 R HA 0.078 4.418 4.340 -0.000 0.000 0.342 163 R C -0.961 175.365 176.300 0.042 0.000 1.058 163 R CA -0.237 55.881 56.100 0.029 0.000 0.904 163 R CB 0.571 30.895 30.300 0.041 0.000 1.089 163 R HN 0.491 nan 8.270 nan 0.000 0.471 164 E N 4.433 124.647 120.200 0.023 0.000 2.081 164 E HA 0.249 4.599 4.350 -0.000 0.000 0.281 164 E C -0.491 176.095 176.600 -0.024 0.000 0.986 164 E CA -0.649 55.766 56.400 0.024 0.000 0.796 164 E CB 1.169 30.880 29.700 0.017 0.000 1.085 164 E HN 0.211 nan 8.360 nan 0.000 0.398 165 R N 2.175 122.643 120.500 -0.054 0.000 2.807 165 R HA 0.488 4.828 4.340 -0.000 0.000 0.276 165 R C -0.488 175.571 176.300 -0.400 0.000 0.979 165 R CA -0.928 55.007 56.100 -0.275 0.000 0.928 165 R CB 1.896 31.918 30.300 -0.463 0.000 1.191 165 R HN 0.575 nan 8.270 nan 0.000 0.471 166 I N 2.036 122.349 120.570 -0.428 0.000 2.353 166 I HA 0.330 4.499 4.170 -0.000 0.000 0.293 166 I C -1.067 174.752 176.117 -0.497 0.000 0.992 166 I CA -0.660 60.456 61.300 -0.306 0.000 1.268 166 I CB 0.556 38.481 38.000 -0.125 0.000 1.387 166 I HN 0.440 nan 8.210 nan 0.000 0.478 167 Y N 7.037 127.361 120.300 0.041 0.000 2.364 167 Y HA 0.524 5.073 4.550 -0.000 0.000 0.340 167 Y C -0.356 175.683 175.900 0.232 0.000 0.975 167 Y CA -0.793 57.431 58.100 0.207 0.000 1.089 167 Y CB 1.897 40.585 38.460 0.380 0.000 1.192 167 Y HN 0.392 nan 8.280 nan 0.000 0.454 168 M N 5.573 125.362 119.600 0.314 0.000 2.134 168 M HA 0.489 4.969 4.480 -0.000 0.000 0.310 168 M C -1.509 174.835 176.300 0.072 0.000 0.966 168 M CA -0.469 54.868 55.300 0.062 0.000 0.922 168 M CB 1.479 34.054 32.600 -0.041 0.000 1.537 168 M HN 0.356 nan 8.290 nan 0.000 0.424 169 I N 2.655 123.173 120.570 -0.087 0.000 2.354 169 I HA 0.473 4.642 4.170 -0.000 0.000 0.292 169 I C -0.631 175.310 176.117 -0.292 0.000 0.989 169 I CA -0.669 60.409 61.300 -0.369 0.000 1.188 169 I CB 1.058 38.505 38.000 -0.922 0.000 1.342 169 I HN 0.701 nan 8.210 nan 0.000 0.457 170 C N 6.415 125.531 119.300 -0.306 0.000 2.396 170 C HA 0.664 5.124 4.460 -0.000 0.000 0.321 170 C C -0.230 174.686 174.990 -0.123 0.000 1.233 170 C CA -0.734 58.266 59.018 -0.030 0.000 1.440 170 C CB 0.590 28.377 27.740 0.078 0.000 2.110 170 C HN 0.529 nan 8.230 nan 0.000 0.473 171 F N 1.294 121.387 119.950 0.238 0.000 2.480 171 F HA 0.530 5.057 4.527 -0.000 0.000 0.329 171 F C 0.905 176.809 175.800 0.173 0.000 1.091 171 F CA -0.696 57.417 58.000 0.188 0.000 0.972 171 F CB 0.898 39.935 39.000 0.061 0.000 1.150 171 F HN 0.457 nan 8.300 nan 0.000 0.467 172 R N 2.060 122.645 120.500 0.142 0.000 2.522 172 R HA -0.011 4.329 4.340 -0.000 0.000 0.284 172 R C 0.977 177.187 176.300 -0.150 0.000 1.032 172 R CA -0.005 55.855 56.100 -0.399 0.000 1.049 172 R CB 0.365 30.484 30.300 -0.300 0.000 0.956 172 R HN 0.688 nan 8.270 nan 0.000 0.422 173 N N 2.656 121.232 118.700 -0.207 0.000 2.137 173 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 173 N C 0.988 176.469 175.510 -0.048 0.000 1.017 173 N CA 1.728 54.737 53.050 -0.070 0.000 0.859 173 N CB -0.104 38.345 38.487 -0.063 0.000 1.002 173 N HN 0.676 nan 8.380 nan 0.000 0.428 174 D N 0.271 120.626 120.400 -0.076 0.000 2.350 174 D HA -0.133 4.507 4.640 -0.000 0.000 0.216 174 D C 1.608 177.888 176.300 -0.033 0.000 0.968 174 D CA 0.395 54.365 54.000 -0.050 0.000 0.894 174 D CB -0.298 40.466 40.800 -0.059 0.000 0.909 174 D HN 0.321 nan 8.370 nan 0.000 0.520 175 L N -0.360 120.851 121.223 -0.021 0.000 2.492 175 L HA -0.026 4.314 4.340 -0.000 0.000 0.223 175 L C 0.593 177.450 176.870 -0.021 0.000 1.132 175 L CA 0.018 54.852 54.840 -0.010 0.000 0.850 175 L CB -0.879 41.200 42.059 0.033 0.000 0.966 175 L HN -0.037 nan 8.230 nan 0.000 0.454 176 N N 1.018 119.710 118.700 -0.014 0.000 2.714 176 N HA -0.209 4.530 4.740 -0.000 0.000 0.252 176 N C -0.365 175.126 175.510 -0.033 0.000 1.014 176 N CA 0.277 53.320 53.050 -0.012 0.000 0.735 176 N CB -0.775 37.706 38.487 -0.009 0.000 0.924 176 N HN 0.083 nan 8.380 nan 0.000 0.540 177 I N 1.124 121.643 120.570 -0.086 0.000 2.406 177 I HA 0.026 4.195 4.170 -0.000 0.000 0.293 177 I C 1.272 177.312 176.117 -0.130 0.000 1.101 177 I CA 0.408 61.577 61.300 -0.220 0.000 1.334 177 I CB 1.046 38.648 38.000 -0.663 0.000 1.421 177 I HN 0.325 nan 8.210 nan 0.000 0.513 178 Q N 4.095 123.859 119.800 -0.060 0.000 2.247 178 Q HA 0.070 4.410 4.340 -0.000 0.000 0.211 178 Q C 0.693 176.677 176.000 -0.027 0.000 0.861 178 Q CA 0.225 56.029 55.803 0.001 0.000 0.949 178 Q CB 0.344 29.098 28.738 0.026 0.000 1.115 178 Q HN 0.735 nan 8.270 nan 0.000 0.507 179 N N -0.531 118.111 118.700 -0.096 0.000 2.275 179 N HA 0.022 4.761 4.740 -0.000 0.000 0.236 179 N C -0.400 174.997 175.510 -0.188 0.000 1.154 179 N CA -0.435 52.530 53.050 -0.141 0.000 0.866 179 N CB -0.376 37.988 38.487 -0.204 0.000 1.093 179 N HN -0.061 nan 8.380 nan 0.000 0.515 180 F N 3.145 122.880 119.950 -0.359 0.000 2.484 180 F HA 0.245 4.772 4.527 -0.001 0.000 0.360 180 F C 0.100 175.678 175.800 -0.369 0.000 1.101 180 F CA -0.348 57.387 58.000 -0.442 0.000 1.251 180 F CB 0.700 39.301 39.000 -0.665 0.000 1.132 180 F HN 0.206 nan 8.300 nan 0.000 0.570 181 Q N 5.357 124.271 119.800 -1.476 0.000 2.315 181 Q HA 0.370 4.710 4.340 -0.000 0.000 0.273 181 Q C -1.677 173.623 176.000 -1.167 0.000 1.053 181 Q CA -0.895 54.304 55.803 -1.006 0.000 0.817 181 Q CB 1.734 30.210 28.738 -0.436 0.000 1.326 181 Q HN 0.540 nan 8.270 nan 0.000 0.423 182 F N 3.041 122.648 119.950 -0.571 0.000 2.471 182 F HA 0.243 4.770 4.527 -0.000 0.000 0.353 182 F C -1.487 174.200 175.800 -0.189 0.000 1.113 182 F CA -1.281 56.538 58.000 -0.303 0.000 1.262 182 F CB 0.405 39.350 39.000 -0.091 0.000 1.146 182 F HN 0.393 nan 8.300 nan 0.000 0.578 183 P HA 0.086 nan 4.420 nan 0.000 0.266 183 P C -0.727 176.699 177.300 0.211 0.000 1.193 183 P CA -0.279 62.876 63.100 0.091 0.000 0.770 183 P CB 0.235 31.990 31.700 0.092 0.000 0.836 184 K N 4.133 124.596 120.400 0.105 0.000 2.249 184 K HA 0.364 4.683 4.320 -0.000 0.000 0.280 184 K C -2.000 174.564 176.600 -0.061 0.000 1.033 184 K CA -1.712 54.603 56.287 0.046 0.000 0.946 184 K CB -1.048 31.451 32.500 -0.002 0.000 1.005 184 K HN 0.482 nan 8.250 nan 0.000 0.469 185 P HA 0.472 nan 4.420 nan 0.000 0.272 185 P C -0.786 176.293 177.300 -0.369 0.000 1.230 185 P CA -0.193 62.495 63.100 -0.687 0.000 0.788 185 P CB 0.196 31.551 31.700 -0.576 0.000 0.949 186 F N -2.641 117.054 119.950 -0.425 0.000 2.664 186 F HA 0.536 5.063 4.527 -0.000 0.000 0.317 186 F C -0.096 175.571 175.800 -0.222 0.000 1.108 186 F CA -1.688 56.152 58.000 -0.266 0.000 0.957 186 F CB 0.598 39.454 39.000 -0.239 0.000 1.365 186 F HN 0.163 nan 8.300 nan 0.000 0.475 187 E N 1.112 121.399 120.200 0.145 0.000 2.437 187 E HA 0.125 4.475 4.350 -0.000 0.000 0.263 187 E C -1.086 175.561 176.600 0.079 0.000 1.030 187 E CA -0.276 56.161 56.400 0.062 0.000 0.934 187 E CB 1.053 30.794 29.700 0.069 0.000 0.943 187 E HN 0.549 nan 8.360 nan 0.000 0.444 188 L N 3.499 124.698 121.223 -0.041 0.000 2.290 188 L HA 0.148 4.488 4.340 -0.000 0.000 0.284 188 L C 0.021 176.807 176.870 -0.140 0.000 1.078 188 L CA 0.412 55.168 54.840 -0.140 0.000 0.815 188 L CB 0.707 42.608 42.059 -0.264 0.000 1.162 188 L HN 0.407 nan 8.230 nan 0.000 0.435 189 N N 1.523 120.135 118.700 -0.146 0.000 2.238 189 N HA 0.262 5.002 4.740 -0.000 0.000 0.235 189 N C -1.285 174.124 175.510 -0.168 0.000 1.209 189 N CA -0.034 52.977 53.050 -0.066 0.000 0.879 189 N CB 0.690 39.189 38.487 0.020 0.000 1.136 189 N HN 0.670 nan 8.380 nan 0.000 0.517 190 T N -0.396 113.838 114.554 -0.533 0.000 2.912 190 T HA 0.534 4.884 4.350 -0.000 0.000 0.299 190 T C -1.099 173.074 174.700 -0.879 0.000 1.052 190 T CA -0.424 61.425 62.100 -0.418 0.000 0.996 190 T CB 1.406 70.151 68.868 -0.205 0.000 1.070 190 T HN -0.148 nan 8.240 nan 0.000 0.465 191 F N -0.237 119.708 119.950 -0.009 0.000 2.664 191 F HA 0.492 5.019 4.527 -0.000 0.000 0.329 191 F C 1.479 177.255 175.800 -0.041 0.000 1.090 191 F CA -1.239 56.751 58.000 -0.018 0.000 0.978 191 F CB 0.534 39.529 39.000 -0.008 0.000 1.378 191 F HN 0.301 nan 8.300 nan 0.000 0.495 192 V N 1.190 121.182 119.914 0.130 0.000 2.278 192 V HA -0.355 3.765 4.120 -0.000 0.000 0.251 192 V C 2.300 178.384 176.094 -0.017 0.000 1.062 192 V CA 2.655 64.939 62.300 -0.027 0.000 1.038 192 V CB -0.982 30.772 31.823 -0.114 0.000 0.646 192 V HN 0.843 nan 8.190 nan 0.000 0.447 193 K N 0.290 120.721 120.400 0.051 0.000 2.160 193 K HA -0.247 4.072 4.320 -0.000 0.000 0.206 193 K C 1.440 178.058 176.600 0.031 0.000 1.047 193 K CA 2.181 58.487 56.287 0.033 0.000 0.930 193 K CB -0.482 32.045 32.500 0.044 0.000 0.720 193 K HN 0.445 nan 8.250 nan 0.000 0.450 194 D N 0.791 121.227 120.400 0.060 0.000 2.317 194 D HA -0.000 4.640 4.640 -0.000 0.000 0.211 194 D C 1.698 178.000 176.300 0.003 0.000 0.966 194 D CA 0.764 54.789 54.000 0.042 0.000 0.876 194 D CB 0.204 41.047 40.800 0.071 0.000 0.927 194 D HN 0.319 nan 8.370 nan 0.000 0.519 195 L N 0.252 121.463 121.223 -0.020 0.000 2.616 195 L HA 0.185 4.524 4.340 -0.000 0.000 0.229 195 L C 0.920 177.758 176.870 -0.053 0.000 1.110 195 L CA -0.069 54.747 54.840 -0.041 0.000 0.884 195 L CB 0.285 42.308 42.059 -0.061 0.000 1.115 195 L HN -0.151 nan 8.230 nan 0.000 0.481 196 L N 0.997 122.188 121.223 -0.054 0.000 2.483 196 L HA 0.060 4.400 4.340 -0.000 0.000 0.275 196 L C 0.198 177.037 176.870 -0.053 0.000 1.220 196 L CA 0.064 54.868 54.840 -0.059 0.000 0.833 196 L CB 0.439 42.467 42.059 -0.052 0.000 1.102 196 L HN 0.068 nan 8.230 nan 0.000 0.490 197 L N 2.252 123.433 121.223 -0.070 0.000 2.439 197 L HA 0.352 4.691 4.340 -0.000 0.000 0.259 197 L C -1.958 174.874 176.870 -0.064 0.000 1.129 197 L CA -1.779 53.009 54.840 -0.087 0.000 0.803 197 L CB 0.875 42.835 42.059 -0.166 0.000 1.161 197 L HN 0.371 nan 8.230 nan 0.000 0.462 198 P HA 0.023 nan 4.420 nan 0.000 0.269 198 P C -0.263 177.018 177.300 -0.031 0.000 1.209 198 P CA -0.199 62.881 63.100 -0.033 0.000 0.776 198 P CB 0.507 32.192 31.700 -0.026 0.000 0.876 199 D N 0.617 121.007 120.400 -0.017 0.000 2.172 199 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 199 D C 1.871 178.172 176.300 0.001 0.000 0.999 199 D CA 2.057 56.052 54.000 -0.008 0.000 0.856 199 D CB -0.536 40.265 40.800 0.001 0.000 0.934 199 D HN 0.423 nan 8.370 nan 0.000 0.453 200 S N 0.588 116.291 115.700 0.005 0.000 2.374 200 S HA -0.221 4.248 4.470 -0.000 0.000 0.227 200 S C 1.689 176.313 174.600 0.039 0.000 1.037 200 S CA 1.120 59.333 58.200 0.022 0.000 1.024 200 S CB -0.562 62.647 63.200 0.015 0.000 0.861 200 S HN 0.373 nan 8.310 nan 0.000 0.456 201 E N 0.965 121.172 120.200 0.013 0.000 2.516 201 E HA 0.044 4.393 4.350 -0.000 0.000 0.199 201 E C 1.043 177.677 176.600 0.056 0.000 1.069 201 E CA 0.848 57.262 56.400 0.024 0.000 0.876 201 E CB 0.011 29.670 29.700 -0.068 0.000 0.843 201 E HN 0.725 nan 8.360 nan 0.000 0.530 202 V N -3.184 116.721 119.914 -0.014 0.000 3.111 202 V HA 0.201 4.321 4.120 -0.000 0.000 0.343 202 V C 1.005 176.976 176.094 -0.205 0.000 1.417 202 V CA -0.363 61.838 62.300 -0.165 0.000 1.142 202 V CB 0.238 31.996 31.823 -0.107 0.000 1.114 202 V HN -0.031 nan 8.190 nan 0.000 0.520 203 E N 1.540 121.722 120.200 -0.030 0.000 2.153 203 E HA -0.205 4.144 4.350 -0.000 0.000 0.194 203 E C 1.913 178.534 176.600 0.035 0.000 0.988 203 E CA 1.767 58.183 56.400 0.027 0.000 0.811 203 E CB -0.282 29.471 29.700 0.089 0.000 0.746 203 E HN 0.971 nan 8.360 nan 0.000 0.466 204 H N 0.273 119.392 119.070 0.083 0.000 2.543 204 H HA -0.042 4.514 4.556 -0.000 0.000 0.286 204 H C 1.762 177.151 175.328 0.101 0.000 1.037 204 H CA 0.685 56.783 56.048 0.084 0.000 1.250 204 H CB -0.296 29.517 29.762 0.084 0.000 1.373 204 H HN 0.213 nan 8.280 nan 0.000 0.580 205 L N 1.220 122.349 121.223 -0.156 0.000 2.558 205 L HA 0.105 4.445 4.340 -0.000 0.000 0.225 205 L C 0.351 177.266 176.870 0.076 0.000 1.128 205 L CA -0.182 54.652 54.840 -0.010 0.000 0.868 205 L CB 0.387 42.425 42.059 -0.034 0.000 1.006 205 L HN -0.022 nan 8.230 nan 0.000 0.454 206 V N 1.894 121.843 119.914 0.059 0.000 2.479 206 V HA 0.162 4.281 4.120 -0.000 0.000 0.281 206 V C 0.577 176.726 176.094 0.092 0.000 1.031 206 V CA 0.052 62.406 62.300 0.090 0.000 1.038 206 V CB 0.466 32.327 31.823 0.063 0.000 0.981 206 V HN 0.090 nan 8.190 nan 0.000 0.478 207 I N 3.007 123.652 120.570 0.125 0.000 2.378 207 I HA 0.688 4.858 4.170 -0.000 0.000 0.291 207 I C -0.149 176.013 176.117 0.075 0.000 0.992 207 I CA -0.754 60.585 61.300 0.065 0.000 1.154 207 I CB 1.535 39.524 38.000 -0.019 0.000 1.315 207 I HN 0.719 nan 8.210 nan 0.000 0.448 208 D N 5.479 125.904 120.400 0.040 0.000 2.473 208 D HA 0.364 5.004 4.640 -0.000 0.000 0.226 208 D C -0.248 176.062 176.300 0.017 0.000 1.089 208 D CA -0.213 53.809 54.000 0.037 0.000 0.883 208 D CB 0.629 41.447 40.800 0.031 0.000 1.029 208 D HN 0.552 nan 8.370 nan 0.000 0.517 209 R N 2.905 123.417 120.500 0.019 0.000 2.474 209 R HA 0.225 4.565 4.340 -0.000 0.000 0.295 209 R C 0.968 177.272 176.300 0.007 0.000 0.980 209 R CA -0.574 55.526 56.100 -0.000 0.000 0.934 209 R CB 1.676 31.970 30.300 -0.010 0.000 1.101 209 R HN 0.345 nan 8.270 nan 0.000 0.469 210 K N 1.326 121.725 120.400 -0.001 0.000 2.487 210 K HA -0.062 4.258 4.320 -0.000 0.000 0.192 210 K C 0.132 176.732 176.600 0.000 0.000 1.027 210 K CA 0.792 57.080 56.287 0.001 0.000 1.054 210 K CB 0.374 32.874 32.500 -0.001 0.000 0.824 210 K HN 0.511 nan 8.250 nan 0.000 0.510 211 D N 0.553 120.953 120.400 -0.001 0.000 2.427 211 D HA -0.040 4.600 4.640 -0.000 0.000 0.224 211 D C 0.334 176.636 176.300 0.003 0.000 1.157 211 D CA -0.292 53.706 54.000 -0.002 0.000 0.828 211 D CB -0.235 40.560 40.800 -0.007 0.000 0.974 211 D HN 0.134 nan 8.370 nan 0.000 0.498 212 L N 1.120 122.350 121.223 0.010 0.000 2.462 212 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 212 L C -0.715 176.154 176.870 -0.003 0.000 1.166 212 L CA -0.156 54.692 54.840 0.013 0.000 0.880 212 L CB 0.816 42.888 42.059 0.022 0.000 1.142 212 L HN -0.159 nan 8.230 nan 0.000 0.473 213 V N 6.435 126.341 119.914 -0.013 0.000 2.304 213 V HA 0.214 4.334 4.120 -0.000 0.000 0.278 213 V C 0.371 176.445 176.094 -0.034 0.000 1.018 213 V CA -0.684 61.604 62.300 -0.021 0.000 0.814 213 V CB 1.259 33.069 31.823 -0.021 0.000 1.021 213 V HN 0.683 nan 8.190 nan 0.000 0.440 214 M N 4.371 123.953 119.600 -0.030 0.000 2.922 214 M HA 0.067 4.547 4.480 -0.000 0.000 0.294 214 M C 1.689 177.965 176.300 -0.039 0.000 1.556 214 M CA 0.255 55.532 55.300 -0.038 0.000 1.568 214 M CB -0.174 32.408 32.600 -0.029 0.000 1.462 214 M HN 0.875 nan 8.290 nan 0.000 0.489 215 T N -0.577 113.947 114.554 -0.052 0.000 2.915 215 T HA 0.028 4.378 4.350 -0.000 0.000 0.269 215 T C 0.755 175.432 174.700 -0.039 0.000 1.071 215 T CA 0.742 62.815 62.100 -0.046 0.000 1.132 215 T CB 0.308 69.142 68.868 -0.057 0.000 0.878 215 T HN 0.541 nan 8.240 nan 0.000 0.479 216 N N 0.365 119.039 118.700 -0.043 0.000 2.396 216 N HA 0.460 5.199 4.740 -0.000 0.000 0.275 216 N C -0.978 174.514 175.510 -0.030 0.000 1.218 216 N CA -0.439 52.592 53.050 -0.032 0.000 0.812 216 N CB 1.829 40.298 38.487 -0.029 0.000 1.592 216 N HN 0.458 nan 8.380 nan 0.000 0.480 217 Q N 0.559 120.346 119.800 -0.022 0.000 2.340 217 Q HA 0.218 4.558 4.340 -0.000 0.000 0.249 217 Q C 0.243 176.232 176.000 -0.018 0.000 0.957 217 Q CA -0.258 55.533 55.803 -0.019 0.000 0.882 217 Q CB 0.498 29.226 28.738 -0.016 0.000 1.235 217 Q HN 0.646 nan 8.270 nan 0.000 0.439 218 E N 0.690 120.880 120.200 -0.017 0.000 2.438 218 E HA 0.260 4.610 4.350 -0.000 0.000 0.261 218 E C -0.057 176.533 176.600 -0.016 0.000 1.103 218 E CA 0.273 56.665 56.400 -0.014 0.000 0.959 218 E CB 0.273 29.966 29.700 -0.012 0.000 0.958 218 E HN 0.717 nan 8.360 nan 0.000 0.447 219 I N 0.125 120.684 120.570 -0.018 0.000 2.525 219 I HA 0.421 4.591 4.170 -0.000 0.000 0.301 219 I C 0.568 176.660 176.117 -0.042 0.000 0.992 219 I CA -0.735 60.548 61.300 -0.029 0.000 1.162 219 I CB 1.917 39.898 38.000 -0.031 0.000 1.332 219 I HN 0.411 nan 8.210 nan 0.000 0.458 220 E N 2.048 122.221 120.200 -0.045 0.000 2.250 220 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 220 E C -0.045 176.508 176.600 -0.077 0.000 0.986 220 E CA 0.722 57.091 56.400 -0.052 0.000 0.849 220 E CB 0.391 30.067 29.700 -0.039 0.000 0.797 220 E HN 0.609 nan 8.360 nan 0.000 0.482 221 Q N 0.757 120.503 119.800 -0.090 0.000 2.312 221 Q HA 0.200 4.539 4.340 -0.000 0.000 0.263 221 Q C -0.227 175.647 176.000 -0.210 0.000 0.995 221 Q CA -0.381 55.345 55.803 -0.128 0.000 0.853 221 Q CB 1.555 30.239 28.738 -0.090 0.000 1.300 221 Q HN 0.054 nan 8.270 nan 0.000 0.448 222 T N -0.555 113.779 114.554 -0.367 0.000 2.940 222 T HA 0.303 4.653 4.350 -0.000 0.000 0.309 222 T C 0.238 174.634 174.700 -0.507 0.000 1.056 222 T CA -0.279 61.376 62.100 -0.742 0.000 1.137 222 T CB 0.819 68.744 68.868 -1.572 0.000 0.976 222 T HN 0.472 nan 8.240 nan 0.000 0.547 223 T N 2.988 117.357 114.554 -0.308 0.000 2.933 223 T HA 0.515 4.865 4.350 -0.000 0.000 0.305 223 T C -2.854 172.030 174.700 0.307 0.000 1.092 223 T CA -1.928 60.196 62.100 0.040 0.000 1.008 223 T CB 1.983 70.859 68.868 0.012 0.000 1.102 223 T HN 0.536 nan 8.240 nan 0.000 0.469 224 P HA 0.290 nan 4.420 nan 0.000 0.225 224 P C -0.829 176.532 177.300 0.101 0.000 1.813 224 P CA -0.119 63.103 63.100 0.204 0.000 1.013 224 P CB -0.514 31.249 31.700 0.104 0.000 1.961 225 K N 0.386 120.853 120.400 0.112 0.000 2.607 225 K HA 0.348 4.667 4.320 -0.000 0.000 0.287 225 K C -1.183 175.463 176.600 0.076 0.000 0.996 225 K CA -0.587 55.741 56.287 0.068 0.000 0.876 225 K CB 1.216 33.751 32.500 0.058 0.000 1.496 225 K HN -0.029 nan 8.250 nan 0.000 0.415 226 T N 0.238 114.821 114.554 0.050 0.000 2.727 226 T HA 0.372 4.722 4.350 -0.000 0.000 0.298 226 T C -0.065 174.730 174.700 0.157 0.000 0.942 226 T CA -0.676 61.455 62.100 0.052 0.000 0.997 226 T CB 0.556 69.365 68.868 -0.098 0.000 0.917 226 T HN 0.248 nan 8.240 nan 0.000 0.487 227 V N 4.873 124.906 119.914 0.198 0.000 2.348 227 V HA 0.363 4.483 4.120 -0.000 0.000 0.270 227 V C 0.831 177.054 176.094 0.215 0.000 1.037 227 V CA -0.918 61.482 62.300 0.167 0.000 0.872 227 V CB 0.491 32.372 31.823 0.098 0.000 1.002 227 V HN 0.879 nan 8.190 nan 0.000 0.464 228 R N 4.304 124.881 120.500 0.128 0.000 2.316 228 R HA 0.333 4.673 4.340 -0.000 0.000 0.314 228 R C 0.412 176.617 176.300 -0.157 0.000 1.069 228 R CA -0.314 55.684 56.100 -0.170 0.000 0.959 228 R CB 0.559 30.726 30.300 -0.222 0.000 0.987 228 R HN 0.775 nan 8.270 nan 0.000 0.446 229 L N 3.387 124.486 121.223 -0.207 0.000 2.477 229 L HA 0.322 4.661 4.340 -0.000 0.000 0.220 229 L C 1.014 177.797 176.870 -0.144 0.000 1.106 229 L CA 0.420 55.181 54.840 -0.131 0.000 0.851 229 L CB 0.390 42.389 42.059 -0.099 0.000 0.994 229 L HN 0.902 nan 8.230 nan 0.000 0.462 230 G N 0.229 108.900 108.800 -0.215 0.000 2.338 230 G HA2 0.381 4.341 3.960 -0.000 0.000 0.295 230 G HA3 0.381 4.341 3.960 -0.000 0.000 0.295 230 G C -1.531 173.260 174.900 -0.182 0.000 1.461 230 G CA -0.563 44.441 45.100 -0.160 0.000 0.817 230 G HN -0.004 nan 8.290 nan 0.000 0.556 231 I N -2.586 117.922 120.570 -0.104 0.000 3.237 231 I HA 0.959 5.129 4.170 -0.000 0.000 0.308 231 I C -0.905 175.209 176.117 -0.004 0.000 1.093 231 I CA -1.481 59.779 61.300 -0.067 0.000 1.001 231 I CB 2.129 40.098 38.000 -0.052 0.000 1.245 231 I HN 0.493 nan 8.210 nan 0.000 0.485 232 V N 1.249 121.181 119.914 0.030 0.000 2.971 232 V HA 0.712 4.832 4.120 -0.000 0.000 0.309 232 V C 0.615 176.716 176.094 0.012 0.000 1.130 232 V CA 0.476 62.800 62.300 0.039 0.000 0.964 232 V CB 1.158 33.041 31.823 0.099 0.000 1.029 232 V HN 1.351 nan 8.190 nan 0.000 0.427 233 G N 4.266 113.063 108.800 -0.005 0.000 2.583 233 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.292 233 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.292 233 G C 0.564 175.461 174.900 -0.006 0.000 1.203 233 G CA 0.799 45.892 45.100 -0.011 0.000 0.987 233 G HN 0.732 nan 8.290 nan 0.000 0.554 234 K N 1.835 122.233 120.400 -0.004 0.000 2.404 234 K HA 0.375 4.695 4.320 -0.000 0.000 0.194 234 K C 1.559 178.159 176.600 -0.000 0.000 1.023 234 K CA 0.754 57.039 56.287 -0.003 0.000 1.094 234 K CB 0.089 32.588 32.500 -0.001 0.000 0.841 234 K HN 1.907 nan 8.250 nan 0.000 0.523 235 G N 1.620 110.422 108.800 0.002 0.000 2.221 235 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.265 235 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.265 235 G C 0.353 175.262 174.900 0.015 0.000 1.041 235 G CA 0.045 45.145 45.100 0.001 0.000 0.807 235 G HN 0.481 nan 8.290 nan 0.000 0.502 236 G N -1.322 107.492 108.800 0.023 0.000 2.510 236 G HA2 0.561 4.520 3.960 -0.000 0.000 0.280 236 G HA3 0.561 4.520 3.960 -0.000 0.000 0.280 236 G C 0.302 175.233 174.900 0.052 0.000 1.386 236 G CA -0.487 44.632 45.100 0.032 0.000 1.047 236 G HN 0.577 nan 8.290 nan 0.000 0.527 237 Q N -0.625 119.208 119.800 0.055 0.000 2.315 237 Q HA 0.340 4.680 4.340 -0.000 0.000 0.289 237 Q C 1.189 177.238 176.000 0.082 0.000 1.044 237 Q CA 1.083 56.930 55.803 0.073 0.000 0.920 237 Q CB 0.670 29.445 28.738 0.063 0.000 1.214 237 Q HN 1.157 nan 8.270 nan 0.000 0.392 238 G N 2.501 111.373 108.800 0.120 0.000 2.179 238 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 238 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 238 G C 0.261 175.298 174.900 0.230 0.000 0.977 238 G CA 0.389 45.582 45.100 0.156 0.000 0.641 238 G HN 0.723 nan 8.290 nan 0.000 0.533 239 E N -0.480 119.831 120.200 0.185 0.000 2.693 239 E HA 0.216 4.566 4.350 -0.000 0.000 0.214 239 E C 0.645 177.325 176.600 0.133 0.000 0.990 239 E CA -0.359 56.154 56.400 0.188 0.000 1.047 239 E CB 0.694 30.435 29.700 0.067 0.000 1.039 239 E HN 0.499 nan 8.360 nan 0.000 0.475 240 R N 0.740 121.274 120.500 0.057 0.000 2.637 240 R HA 0.555 4.894 4.340 -0.000 0.000 0.291 240 R C -0.770 175.220 176.300 -0.516 0.000 0.963 240 R CA -0.763 55.197 56.100 -0.232 0.000 0.901 240 R CB 1.675 31.834 30.300 -0.234 0.000 1.160 240 R HN -0.096 nan 8.270 nan 0.000 0.457 241 I N 2.541 122.702 120.570 -0.681 0.000 2.404 241 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 241 I C -0.801 174.817 176.117 -0.832 0.000 0.992 241 I CA -0.469 60.406 61.300 -0.708 0.000 1.149 241 I CB 0.992 38.730 38.000 -0.436 0.000 1.315 241 I HN 0.441 nan 8.210 nan 0.000 0.446 242 Y N 2.256 122.280 120.300 -0.460 0.000 2.598 242 Y HA 0.569 5.119 4.550 -0.000 0.000 0.340 242 Y C 0.531 176.387 175.900 -0.072 0.000 1.038 242 Y CA -1.019 56.929 58.100 -0.253 0.000 1.100 242 Y CB 1.731 40.034 38.460 -0.262 0.000 1.281 242 Y HN 0.473 nan 8.280 nan 0.000 0.488 243 S N -0.171 115.642 115.700 0.188 0.000 2.565 243 S HA 0.096 4.566 4.470 -0.000 0.000 0.276 243 S C 1.024 175.768 174.600 0.240 0.000 1.326 243 S CA -0.007 58.287 58.200 0.157 0.000 1.045 243 S CB 0.473 63.725 63.200 0.087 0.000 0.918 243 S HN 0.838 nan 8.310 nan 0.000 0.505 244 T N 2.499 117.164 114.554 0.184 0.000 3.113 244 T HA 0.134 4.484 4.350 -0.000 0.000 0.256 244 T C 1.317 176.075 174.700 0.098 0.000 1.131 244 T CA 0.060 62.245 62.100 0.142 0.000 1.074 244 T CB -0.134 68.780 68.868 0.076 0.000 0.944 244 T HN 0.611 nan 8.240 nan 0.000 0.516 245 R N 0.979 121.511 120.500 0.052 0.000 2.299 245 R HA 0.290 4.630 4.340 -0.000 0.000 0.197 245 R C 1.556 177.830 176.300 -0.043 0.000 0.971 245 R CA 0.492 56.554 56.100 -0.063 0.000 1.030 245 R CB -0.258 29.974 30.300 -0.113 0.000 0.932 245 R HN 0.554 nan 8.270 nan 0.000 0.477 246 G N 1.276 110.148 108.800 0.120 0.000 2.945 246 G HA2 0.526 4.486 3.960 -0.000 0.000 0.156 246 G HA3 0.526 4.486 3.960 -0.000 0.000 0.156 246 G C 0.143 175.211 174.900 0.280 0.000 1.375 246 G CA -0.495 44.727 45.100 0.202 0.000 1.039 246 G HN 0.150 nan 8.290 nan 0.000 0.586 247 I N -2.818 117.860 120.570 0.181 0.000 3.108 247 I HA 0.830 4.999 4.170 -0.000 0.000 0.312 247 I C 0.050 176.210 176.117 0.072 0.000 1.095 247 I CA -1.447 59.914 61.300 0.102 0.000 1.000 247 I CB 2.131 40.156 38.000 0.042 0.000 1.229 247 I HN 0.579 nan 8.210 nan 0.000 0.454 248 A N 3.527 126.360 122.820 0.022 0.000 2.388 248 A HA 0.591 4.911 4.320 -0.000 0.000 0.257 248 A C 0.145 177.706 177.584 -0.037 0.000 1.095 248 A CA -0.604 51.458 52.037 0.042 0.000 0.791 248 A CB 0.062 19.048 19.000 -0.023 0.000 1.029 248 A HN 0.744 nan 8.150 nan 0.000 0.489 249 I N -0.695 119.812 120.570 -0.105 0.000 3.211 249 I HA 0.375 4.545 4.170 -0.000 0.000 0.297 249 I C 0.416 176.506 176.117 -0.044 0.000 1.095 249 I CA -0.497 60.695 61.300 -0.180 0.000 1.239 249 I CB 0.134 37.929 38.000 -0.343 0.000 1.455 249 I HN 0.478 nan 8.210 nan 0.000 0.630 250 T N 4.599 119.135 114.554 -0.029 0.000 2.867 250 T HA 0.210 4.559 4.350 -0.000 0.000 0.297 250 T C 0.024 174.748 174.700 0.040 0.000 0.989 250 T CA -0.271 61.837 62.100 0.013 0.000 1.159 250 T CB -0.019 68.858 68.868 0.016 0.000 0.928 250 T HN 0.209 nan 8.240 nan 0.000 0.538 251 L N 4.201 125.460 121.223 0.061 0.000 2.426 251 L HA 0.352 4.692 4.340 -0.000 0.000 0.271 251 L C 0.842 177.763 176.870 0.085 0.000 1.169 251 L CA 0.324 55.216 54.840 0.087 0.000 0.836 251 L CB 0.662 42.789 42.059 0.114 0.000 1.112 251 L HN 0.865 nan 8.230 nan 0.000 0.465 252 S N 1.008 116.759 115.700 0.085 0.000 2.599 252 S HA 0.792 5.262 4.470 -0.000 0.000 0.294 252 S C 0.479 175.118 174.600 0.065 0.000 1.094 252 S CA -0.216 58.034 58.200 0.083 0.000 0.931 252 S CB 1.715 64.967 63.200 0.086 0.000 1.093 252 S HN 0.624 nan 8.310 nan 0.000 0.488 253 A N 0.276 123.127 122.820 0.051 0.000 1.935 253 A HA 0.259 4.579 4.320 -0.000 0.000 0.214 253 A C 0.561 177.970 177.584 -0.291 0.000 1.178 253 A CA 0.571 52.538 52.037 -0.116 0.000 0.640 253 A CB -0.596 18.308 19.000 -0.159 0.000 0.825 253 A HN 0.851 nan 8.150 nan 0.000 0.447 254 Y N -0.087 120.245 120.300 0.054 0.000 2.713 254 Y HA 0.421 4.971 4.550 -0.000 0.000 0.269 254 Y C 1.244 177.162 175.900 0.031 0.000 1.106 254 Y CA -0.808 57.317 58.100 0.042 0.000 1.174 254 Y CB -0.012 38.472 38.460 0.040 0.000 1.186 254 Y HN 0.241 nan 8.280 nan 0.000 0.555 255 G N 0.232 109.107 108.800 0.125 0.000 2.491 255 G HA2 0.426 4.386 3.960 -0.000 0.000 0.242 255 G HA3 0.426 4.386 3.960 -0.000 0.000 0.242 255 G C 0.467 175.401 174.900 0.058 0.000 1.266 255 G CA 0.309 45.462 45.100 0.088 0.000 0.844 255 G HN 0.414 nan 8.290 nan 0.000 0.571 256 G N -1.088 107.743 108.800 0.050 0.000 2.990 256 G HA2 0.828 4.788 3.960 -0.000 0.000 0.208 256 G HA3 0.828 4.788 3.960 -0.000 0.000 0.208 256 G C 0.355 175.264 174.900 0.015 0.000 1.334 256 G CA 0.052 45.168 45.100 0.027 0.000 1.024 256 G HN 2.017 nan 8.290 nan 0.000 0.574 257 G N -1.685 107.112 108.800 -0.005 0.000 2.730 257 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 257 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 257 G C 0.820 175.668 174.900 -0.087 0.000 1.343 257 G CA -0.007 45.080 45.100 -0.022 0.000 0.826 257 G HN 1.188 nan 8.290 nan 0.000 0.582 258 I N -0.298 120.159 120.570 -0.187 0.000 2.423 258 I HA 0.011 4.180 4.170 -0.000 0.000 0.254 258 I C 1.225 177.055 176.117 -0.479 0.000 1.151 258 I CA 1.296 62.367 61.300 -0.381 0.000 1.421 258 I CB -0.137 37.517 38.000 -0.577 0.000 1.079 258 I HN 0.390 nan 8.210 nan 0.000 0.431 259 F N 1.541 121.468 119.950 -0.037 0.000 2.963 259 F HA 0.424 4.951 4.527 -0.000 0.000 0.321 259 F C 0.968 176.726 175.800 -0.070 0.000 1.234 259 F CA -0.722 57.250 58.000 -0.046 0.000 1.296 259 F CB -0.149 38.836 39.000 -0.024 0.000 0.981 259 F HN -0.067 nan 8.300 nan 0.000 0.507 260 A N 1.041 123.863 122.820 0.004 0.000 2.603 260 A HA 0.081 4.401 4.320 -0.000 0.000 0.235 260 A C 1.346 178.869 177.584 -0.101 0.000 1.035 260 A CA 0.397 52.410 52.037 -0.040 0.000 0.755 260 A CB -0.053 18.902 19.000 -0.074 0.000 0.954 260 A HN 0.832 nan 8.150 nan 0.000 0.511 261 K N -0.440 119.943 120.400 -0.028 0.000 3.596 261 K HA -0.272 4.048 4.320 -0.000 0.000 0.295 261 K C 1.027 177.644 176.600 0.028 0.000 1.230 261 K CA 2.162 58.440 56.287 -0.014 0.000 1.029 261 K CB -2.053 30.409 32.500 -0.062 0.000 1.303 261 K HN 1.239 nan 8.250 nan 0.000 0.442 262 T N -3.337 111.239 114.554 0.038 0.000 3.048 262 T HA 0.407 4.757 4.350 -0.000 0.000 0.254 262 T C 0.766 175.583 174.700 0.194 0.000 0.942 262 T CA 1.104 63.280 62.100 0.126 0.000 0.931 262 T CB 1.228 70.183 68.868 0.145 0.000 1.220 262 T HN 1.058 nan 8.240 nan 0.000 0.503 263 G N 0.015 108.910 108.800 0.157 0.000 2.707 263 G HA2 0.356 4.316 3.960 -0.000 0.000 0.686 263 G HA3 0.356 4.316 3.960 -0.000 0.000 0.686 263 G C -0.056 174.716 174.900 -0.213 0.000 1.315 263 G CA -0.412 44.729 45.100 0.067 0.000 0.832 263 G HN 1.050 nan 8.290 nan 0.000 0.573 264 G N -0.949 107.395 108.800 -0.759 0.000 2.425 264 G HA2 0.731 4.691 3.960 -0.000 0.000 0.302 264 G HA3 0.731 4.691 3.960 -0.000 0.000 0.302 264 G C -1.141 173.128 174.900 -1.050 0.000 1.159 264 G CA -0.567 43.706 45.100 -1.378 0.000 0.865 264 G HN 0.864 nan 8.290 nan 0.000 0.515 265 Y N -0.244 119.857 120.300 -0.331 0.000 2.457 265 Y HA 0.327 4.877 4.550 -0.000 0.000 0.343 265 Y C -0.023 175.810 175.900 -0.111 0.000 0.994 265 Y CA -0.808 57.214 58.100 -0.130 0.000 1.031 265 Y CB 2.486 40.918 38.460 -0.047 0.000 1.246 265 Y HN 0.482 nan 8.280 nan 0.000 0.449 266 L N 4.773 126.016 121.223 0.032 0.000 2.342 266 L HA 0.506 4.846 4.340 -0.000 0.000 0.285 266 L C -1.235 175.669 176.870 0.058 0.000 1.095 266 L CA -0.370 54.480 54.840 0.017 0.000 0.843 266 L CB -0.087 41.968 42.059 -0.007 0.000 1.201 266 L HN 0.471 nan 8.230 nan 0.000 0.445 267 V N 4.748 124.692 119.914 0.050 0.000 2.378 267 V HA 0.248 4.367 4.120 -0.000 0.000 0.288 267 V C 0.441 176.550 176.094 0.026 0.000 1.016 267 V CA -0.731 61.595 62.300 0.043 0.000 0.840 267 V CB 1.186 33.036 31.823 0.045 0.000 0.994 267 V HN 0.942 nan 8.190 nan 0.000 0.431 268 N N 3.959 122.670 118.700 0.019 0.000 2.710 268 N HA -0.262 4.478 4.740 -0.000 0.000 0.249 268 N C 1.147 176.665 175.510 0.013 0.000 1.059 268 N CA 0.731 53.788 53.050 0.013 0.000 0.720 268 N CB -0.687 37.807 38.487 0.011 0.000 0.983 268 N HN 1.368 nan 8.380 nan 0.000 0.544 269 G N -1.459 107.349 108.800 0.013 0.000 2.213 269 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.236 269 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.236 269 G C 0.071 174.981 174.900 0.017 0.000 0.991 269 G CA 0.662 45.769 45.100 0.012 0.000 0.629 269 G HN 0.433 nan 8.290 nan 0.000 0.517 270 K N -0.035 120.378 120.400 0.023 0.000 2.211 270 K HA 0.685 5.005 4.320 -0.000 0.000 0.237 270 K C -0.752 175.870 176.600 0.037 0.000 1.002 270 K CA -0.491 55.816 56.287 0.033 0.000 0.885 270 K CB 1.521 34.044 32.500 0.037 0.000 1.136 270 K HN 0.015 nan 8.250 nan 0.000 0.448 271 T N 2.156 116.746 114.554 0.059 0.000 2.809 271 T HA 0.348 4.698 4.350 -0.000 0.000 0.296 271 T C -0.841 173.946 174.700 0.144 0.000 1.015 271 T CA -0.760 61.378 62.100 0.063 0.000 0.954 271 T CB 0.362 69.291 68.868 0.103 0.000 0.950 271 T HN 0.646 nan 8.240 nan 0.000 0.450 272 R N 1.435 121.989 120.500 0.090 0.000 2.781 272 R HA 0.678 5.018 4.340 -0.000 0.000 0.269 272 R C -0.966 175.429 176.300 0.160 0.000 1.025 272 R CA -1.341 54.876 56.100 0.196 0.000 0.914 272 R CB 1.572 31.953 30.300 0.135 0.000 1.236 272 R HN 0.449 nan 8.270 nan 0.000 0.465 273 K N 1.180 121.758 120.400 0.298 0.000 2.148 273 K HA 0.413 4.733 4.320 -0.000 0.000 0.239 273 K C -0.390 176.352 176.600 0.237 0.000 1.018 273 K CA -0.911 55.546 56.287 0.284 0.000 0.923 273 K CB 0.766 33.455 32.500 0.315 0.000 1.117 273 K HN 0.367 nan 8.250 nan 0.000 0.477 274 L N 1.156 122.524 121.223 0.241 0.000 2.453 274 L HA 0.143 4.483 4.340 -0.000 0.000 0.261 274 L C 0.814 177.877 176.870 0.322 0.000 1.179 274 L CA -0.663 54.299 54.840 0.204 0.000 0.813 274 L CB 0.360 42.500 42.059 0.136 0.000 1.110 274 L HN 0.667 nan 8.230 nan 0.000 0.466 275 H N 2.736 121.894 119.070 0.145 0.000 2.472 275 H HA 0.194 4.750 4.556 -0.000 0.000 0.335 275 H C -2.096 173.266 175.328 0.058 0.000 1.136 275 H CA -1.949 54.178 56.048 0.133 0.000 1.264 275 H CB 2.205 31.999 29.762 0.054 0.000 1.486 275 H HN 0.268 nan 8.280 nan 0.000 0.517 276 P HA -0.189 nan 4.420 nan 0.000 0.217 276 P C 1.449 178.711 177.300 -0.064 0.000 1.148 276 P CA 1.710 64.663 63.100 -0.246 0.000 0.834 276 P CB 0.179 31.646 31.700 -0.389 0.000 0.783 277 R N 0.282 120.922 120.500 0.233 0.000 2.092 277 R HA -0.101 4.238 4.340 -0.000 0.000 0.231 277 R C 2.002 178.286 176.300 -0.026 0.000 1.119 277 R CA 1.513 57.685 56.100 0.121 0.000 0.970 277 R CB -0.717 29.691 30.300 0.181 0.000 0.864 277 R HN 0.215 nan 8.270 nan 0.000 0.440 278 E N -0.816 119.402 120.200 0.031 0.000 2.106 278 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 278 E C 2.072 178.589 176.600 -0.137 0.000 0.984 278 E CA 1.266 57.637 56.400 -0.048 0.000 0.806 278 E CB -0.133 29.562 29.700 -0.009 0.000 0.750 278 E HN 0.364 nan 8.360 nan 0.000 0.458 279 C N 0.971 120.163 119.300 -0.181 0.000 2.446 279 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 279 C C 2.947 177.519 174.990 -0.697 0.000 1.275 279 C CA 0.780 59.614 59.018 -0.306 0.000 1.727 279 C CB -0.946 26.676 27.740 -0.197 0.000 2.010 279 C HN 0.524 nan 8.230 nan 0.000 0.486 280 A N 0.914 123.105 122.820 -1.048 0.000 1.865 280 A HA -0.226 4.093 4.320 -0.000 0.000 0.217 280 A C 2.225 179.627 177.584 -0.302 0.000 1.191 280 A CA 1.722 53.125 52.037 -1.056 0.000 0.623 280 A CB -0.572 18.108 19.000 -0.533 0.000 0.826 280 A HN 0.669 nan 8.150 nan 0.000 0.444 281 R N -0.908 119.477 120.500 -0.193 0.000 2.073 281 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 281 R C 1.885 178.142 176.300 -0.071 0.000 1.134 281 R CA 1.421 57.474 56.100 -0.080 0.000 0.952 281 R CB -0.626 29.634 30.300 -0.068 0.000 0.850 281 R HN 0.357 nan 8.270 nan 0.000 0.433 282 V N 1.013 120.865 119.914 -0.104 0.000 3.026 282 V HA -0.153 3.967 4.120 -0.000 0.000 0.265 282 V C 1.689 177.770 176.094 -0.022 0.000 1.121 282 V CA 1.216 63.474 62.300 -0.071 0.000 1.142 282 V CB -0.192 31.580 31.823 -0.084 0.000 0.730 282 V HN 0.331 nan 8.190 nan 0.000 0.503 283 M N -0.861 118.744 119.600 0.009 0.000 2.356 283 M HA 0.342 4.822 4.480 -0.000 0.000 0.262 283 M C 1.620 177.984 176.300 0.106 0.000 1.097 283 M CA 0.806 56.186 55.300 0.134 0.000 0.991 283 M CB -0.117 32.686 32.600 0.339 0.000 1.450 283 M HN 0.426 nan 8.290 nan 0.000 0.495 284 G N 0.643 109.464 108.800 0.035 0.000 2.148 284 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 284 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 284 G C -0.268 174.585 174.900 -0.079 0.000 0.981 284 G CA -0.100 44.975 45.100 -0.042 0.000 0.670 284 G HN 0.447 nan 8.290 nan 0.000 0.528 285 Y N 1.857 122.120 120.300 -0.061 0.000 2.359 285 Y HA 0.416 4.966 4.550 -0.000 0.000 0.330 285 Y C -0.928 174.973 175.900 0.002 0.000 1.143 285 Y CA -1.464 56.614 58.100 -0.036 0.000 1.318 285 Y CB 0.822 39.260 38.460 -0.037 0.000 1.234 285 Y HN 0.068 nan 8.280 nan 0.000 0.522 286 P HA -0.011 nan 4.420 nan 0.000 0.272 286 P C -0.293 177.109 177.300 0.170 0.000 1.230 286 P CA -0.140 63.038 63.100 0.130 0.000 0.788 286 P CB 1.152 32.919 31.700 0.111 0.000 0.949 287 D N -0.080 120.384 120.400 0.107 0.000 2.350 287 D HA -0.098 4.542 4.640 -0.000 0.000 0.216 287 D C 1.742 178.107 176.300 0.108 0.000 0.968 287 D CA 1.192 55.251 54.000 0.098 0.000 0.894 287 D CB -0.287 40.545 40.800 0.053 0.000 0.909 287 D HN 0.392 nan 8.370 nan 0.000 0.520 288 S N -1.040 114.727 115.700 0.112 0.000 2.562 288 S HA -0.097 4.373 4.470 -0.000 0.000 0.221 288 S C 0.725 175.376 174.600 0.086 0.000 0.975 288 S CA -0.435 57.811 58.200 0.077 0.000 0.918 288 S CB -0.467 62.766 63.200 0.054 0.000 0.772 288 S HN 0.236 nan 8.310 nan 0.000 0.531 289 Y N 3.556 123.894 120.300 0.063 0.000 2.436 289 Y HA 0.334 4.884 4.550 -0.001 0.000 0.336 289 Y C 0.011 175.941 175.900 0.050 0.000 1.049 289 Y CA -0.726 57.413 58.100 0.066 0.000 1.294 289 Y CB 0.432 39.020 38.460 0.215 0.000 1.179 289 Y HN 0.052 nan 8.280 nan 0.000 0.520 290 K N 6.626 126.802 120.400 -0.374 0.000 2.349 290 K HA 0.312 4.632 4.320 -0.000 0.000 0.289 290 K C -0.390 176.132 176.600 -0.131 0.000 1.064 290 K CA -0.606 55.557 56.287 -0.206 0.000 0.947 290 K CB 0.515 32.862 32.500 -0.254 0.000 1.007 290 K HN 0.544 nan 8.250 nan 0.000 0.478 291 V N 0.253 120.221 119.914 0.089 0.000 3.003 291 V HA 0.098 4.217 4.120 -0.000 0.000 0.305 291 V C 0.579 176.707 176.094 0.057 0.000 1.078 291 V CA -0.690 61.711 62.300 0.168 0.000 1.083 291 V CB 0.918 32.895 31.823 0.257 0.000 1.039 291 V HN 0.755 nan 8.190 nan 0.000 0.481 292 H N 4.940 123.994 119.070 -0.026 0.000 2.815 292 H HA 0.191 4.746 4.556 -0.000 0.000 0.350 292 H C -1.545 173.754 175.328 -0.047 0.000 1.080 292 H CA -0.735 55.291 56.048 -0.037 0.000 1.433 292 H CB 1.910 31.646 29.762 -0.043 0.000 1.432 292 H HN 0.616 nan 8.280 nan 0.000 0.592 293 P HA -0.134 nan 4.420 nan 0.000 0.218 293 P C 0.581 177.844 177.300 -0.062 0.000 1.148 293 P CA 0.707 63.694 63.100 -0.190 0.000 0.822 293 P CB 0.182 31.739 31.700 -0.240 0.000 0.784 294 S N 0.266 116.018 115.700 0.087 0.000 2.430 294 S HA 0.153 4.622 4.470 -0.000 0.000 0.282 294 S C 1.546 176.144 174.600 -0.003 0.000 1.186 294 S CA 0.038 58.276 58.200 0.063 0.000 1.060 294 S CB -0.163 63.072 63.200 0.058 0.000 0.966 294 S HN 0.264 nan 8.310 nan 0.000 0.501 295 T N 2.904 117.418 114.554 -0.067 0.000 2.720 295 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 295 T C 2.009 176.639 174.700 -0.117 0.000 1.037 295 T CA 1.801 63.794 62.100 -0.178 0.000 1.144 295 T CB -1.068 67.720 68.868 -0.133 0.000 0.864 295 T HN 0.745 nan 8.240 nan 0.000 0.444 296 S N 1.644 117.359 115.700 0.026 0.000 2.382 296 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 296 S C 2.178 176.774 174.600 -0.008 0.000 1.027 296 S CA 0.768 59.025 58.200 0.095 0.000 0.991 296 S CB -0.542 62.670 63.200 0.021 0.000 0.823 296 S HN 0.411 nan 8.310 nan 0.000 0.469 297 Q N 1.188 120.912 119.800 -0.126 0.000 2.187 297 Q HA 0.245 4.585 4.340 -0.000 0.000 0.199 297 Q C 2.529 178.425 176.000 -0.174 0.000 0.957 297 Q CA 1.312 56.977 55.803 -0.229 0.000 0.857 297 Q CB -0.736 27.720 28.738 -0.470 0.000 0.929 297 Q HN 0.703 nan 8.270 nan 0.000 0.453 298 A N -0.149 122.597 122.820 -0.124 0.000 1.929 298 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 298 A C 1.771 179.337 177.584 -0.029 0.000 1.176 298 A CA 0.901 52.864 52.037 -0.122 0.000 0.628 298 A CB -0.639 18.304 19.000 -0.095 0.000 0.816 298 A HN 0.247 nan 8.150 nan 0.000 0.444 299 Y N 0.309 120.634 120.300 0.042 0.000 2.181 299 Y HA -0.190 4.359 4.550 -0.000 0.000 0.288 299 Y C 2.418 178.324 175.900 0.011 0.000 1.146 299 Y CA 1.654 59.795 58.100 0.068 0.000 1.164 299 Y CB -0.375 38.102 38.460 0.030 0.000 0.982 299 Y HN 0.374 nan 8.280 nan 0.000 0.515 300 K N 0.300 120.749 120.400 0.082 0.000 2.026 300 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 300 K C 1.957 178.508 176.600 -0.081 0.000 1.048 300 K CA 1.861 58.101 56.287 -0.078 0.000 0.929 300 K CB -0.168 32.216 32.500 -0.194 0.000 0.713 300 K HN 0.386 nan 8.250 nan 0.000 0.439 301 Q N -0.440 119.286 119.800 -0.124 0.000 2.050 301 Q HA -0.147 4.192 4.340 -0.000 0.000 0.202 301 Q C 2.019 177.903 176.000 -0.194 0.000 0.980 301 Q CA 2.066 57.751 55.803 -0.197 0.000 0.840 301 Q CB -0.172 28.364 28.738 -0.336 0.000 0.898 301 Q HN 0.330 nan 8.270 nan 0.000 0.424 302 F N -0.291 119.635 119.950 -0.041 0.000 2.234 302 F HA -0.072 4.454 4.527 -0.000 0.000 0.299 302 F C 2.231 178.040 175.800 0.016 0.000 1.087 302 F CA 0.694 58.666 58.000 -0.047 0.000 1.340 302 F CB -0.164 38.803 39.000 -0.054 0.000 1.031 302 F HN 0.187 nan 8.300 nan 0.000 0.500 303 G N -0.821 108.091 108.800 0.186 0.000 2.484 303 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.218 303 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.218 303 G C 1.420 176.375 174.900 0.091 0.000 1.130 303 G CA 0.533 45.710 45.100 0.129 0.000 0.784 303 G HN 0.197 nan 8.290 nan 0.000 0.543 304 N N -0.247 118.494 118.700 0.069 0.000 2.392 304 N HA 0.115 4.855 4.740 -0.000 0.000 0.177 304 N C 1.322 176.881 175.510 0.081 0.000 1.066 304 N CA 0.021 53.112 53.050 0.069 0.000 0.895 304 N CB 0.351 38.874 38.487 0.059 0.000 0.988 304 N HN 0.195 nan 8.380 nan 0.000 0.457 305 S N -0.560 115.204 115.700 0.107 0.000 2.596 305 S HA 0.416 4.886 4.470 -0.000 0.000 0.262 305 S C 0.115 174.792 174.600 0.127 0.000 1.218 305 S CA -0.547 57.741 58.200 0.147 0.000 0.998 305 S CB 0.456 63.784 63.200 0.215 0.000 1.060 305 S HN 0.010 nan 8.310 nan 0.000 0.552 306 V N -0.450 119.541 119.914 0.129 0.000 3.019 306 V HA 0.722 4.841 4.120 -0.000 0.000 0.317 306 V C -0.524 175.592 176.094 0.037 0.000 1.094 306 V CA -0.942 61.370 62.300 0.019 0.000 1.000 306 V CB 1.377 33.083 31.823 -0.195 0.000 1.060 306 V HN 0.489 nan 8.190 nan 0.000 0.443 307 V N 4.051 123.962 119.914 -0.004 0.000 2.408 307 V HA 0.184 4.304 4.120 -0.000 0.000 0.267 307 V C 1.477 177.480 176.094 -0.153 0.000 1.047 307 V CA -0.243 62.038 62.300 -0.031 0.000 0.937 307 V CB 0.759 32.590 31.823 0.014 0.000 0.999 307 V HN 0.794 nan 8.190 nan 0.000 0.472 308 I N 3.698 124.116 120.570 -0.254 0.000 2.163 308 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 308 I C 2.207 178.163 176.117 -0.268 0.000 1.085 308 I CA 1.588 62.693 61.300 -0.325 0.000 1.347 308 I CB -1.050 36.704 38.000 -0.410 0.000 1.044 308 I HN 0.716 nan 8.210 nan 0.000 0.408 309 N N 0.946 119.515 118.700 -0.219 0.000 2.094 309 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 309 N C 1.979 177.304 175.510 -0.308 0.000 1.023 309 N CA 1.512 54.397 53.050 -0.275 0.000 0.857 309 N CB -0.128 38.324 38.487 -0.058 0.000 1.013 309 N HN 0.226 nan 8.380 nan 0.000 0.426 310 V N 1.427 121.266 119.914 -0.125 0.000 2.358 310 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 310 V C 2.284 178.241 176.094 -0.228 0.000 1.047 310 V CA 1.190 63.393 62.300 -0.162 0.000 1.035 310 V CB -0.399 31.266 31.823 -0.264 0.000 0.658 310 V HN 0.171 nan 8.190 nan 0.000 0.452 311 L N -0.369 120.720 121.223 -0.223 0.000 2.093 311 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 311 L C 2.524 179.362 176.870 -0.053 0.000 1.085 311 L CA 1.708 56.479 54.840 -0.115 0.000 0.755 311 L CB -0.862 41.011 42.059 -0.309 0.000 0.904 311 L HN 0.368 nan 8.230 nan 0.000 0.435 312 Q N -1.875 117.808 119.800 -0.195 0.000 2.079 312 Q HA -0.212 4.127 4.340 -0.000 0.000 0.200 312 Q C 2.224 178.153 176.000 -0.118 0.000 0.974 312 Q CA 1.868 57.555 55.803 -0.193 0.000 0.840 312 Q CB -0.275 28.257 28.738 -0.342 0.000 0.898 312 Q HN 0.526 nan 8.270 nan 0.000 0.430 313 Y N 0.399 120.695 120.300 -0.008 0.000 2.163 313 Y HA -0.208 4.341 4.550 -0.001 0.000 0.288 313 Y C 2.202 178.108 175.900 0.011 0.000 1.136 313 Y CA 0.651 58.752 58.100 0.001 0.000 1.147 313 Y CB -0.075 38.377 38.460 -0.013 0.000 0.987 313 Y HN 0.065 nan 8.280 nan 0.000 0.509 314 I N -0.235 120.389 120.570 0.090 0.000 2.179 314 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 314 I C 2.660 178.757 176.117 -0.032 0.000 1.088 314 I CA 1.105 62.402 61.300 -0.004 0.000 1.357 314 I CB -0.644 37.302 38.000 -0.089 0.000 1.051 314 I HN 0.192 nan 8.210 nan 0.000 0.409 315 A N 0.112 122.933 122.820 0.002 0.000 1.940 315 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 315 A C 2.307 179.926 177.584 0.058 0.000 1.176 315 A CA 1.724 53.766 52.037 0.007 0.000 0.631 315 A CB -1.109 17.947 19.000 0.094 0.000 0.814 315 A HN 0.552 nan 8.150 nan 0.000 0.446 316 Y N 1.072 121.374 120.300 0.003 0.000 2.200 316 Y HA -0.211 4.339 4.550 -0.000 0.000 0.290 316 Y C 2.112 178.034 175.900 0.037 0.000 1.137 316 Y CA 2.117 60.232 58.100 0.026 0.000 1.163 316 Y CB -0.164 38.324 38.460 0.046 0.000 0.988 316 Y HN 0.352 nan 8.280 nan 0.000 0.518 317 N N 0.368 119.209 118.700 0.235 0.000 2.309 317 N HA -0.134 4.605 4.740 -0.000 0.000 0.182 317 N C 1.757 177.394 175.510 0.212 0.000 1.018 317 N CA 1.544 54.675 53.050 0.134 0.000 0.876 317 N CB -0.284 38.182 38.487 -0.034 0.000 0.972 317 N HN 0.450 nan 8.380 nan 0.000 0.434 318 I N -0.010 120.699 120.570 0.232 0.000 2.202 318 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 318 I C 2.351 178.560 176.117 0.153 0.000 1.091 318 I CA 1.172 62.615 61.300 0.238 0.000 1.368 318 I CB -0.620 37.335 38.000 -0.075 0.000 1.058 318 I HN 0.150 nan 8.210 nan 0.000 0.410 319 G N 0.132 108.942 108.800 0.017 0.000 2.440 319 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 319 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 319 G C 1.753 176.606 174.900 -0.078 0.000 1.154 319 G CA 1.021 46.091 45.100 -0.050 0.000 0.767 319 G HN 0.361 nan 8.290 nan 0.000 0.552 320 S N 0.848 116.469 115.700 -0.130 0.000 2.370 320 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 320 S C 2.712 177.304 174.600 -0.014 0.000 1.033 320 S CA 1.430 59.570 58.200 -0.101 0.000 1.011 320 S CB -0.275 62.873 63.200 -0.086 0.000 0.852 320 S HN 0.367 nan 8.310 nan 0.000 0.457 321 S N 1.573 117.279 115.700 0.009 0.000 2.382 321 S HA 0.077 4.547 4.470 -0.000 0.000 0.228 321 S C 1.772 176.366 174.600 -0.011 0.000 1.027 321 S CA 0.840 59.022 58.200 -0.030 0.000 0.991 321 S CB -0.371 62.760 63.200 -0.114 0.000 0.823 321 S HN 0.375 nan 8.310 nan 0.000 0.469 322 L N 1.493 122.737 121.223 0.036 0.000 2.141 322 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 322 L C 1.766 178.650 176.870 0.024 0.000 1.094 322 L CA 0.742 55.610 54.840 0.046 0.000 0.763 322 L CB -0.545 41.569 42.059 0.092 0.000 0.908 322 L HN 0.250 nan 8.230 nan 0.000 0.437 323 N N -0.085 118.631 118.700 0.026 0.000 2.457 323 N HA -0.089 4.650 4.740 -0.000 0.000 0.180 323 N C 0.399 175.934 175.510 0.042 0.000 1.050 323 N CA 0.423 53.483 53.050 0.016 0.000 0.906 323 N CB -0.031 38.456 38.487 0.001 0.000 0.968 323 N HN 0.105 nan 8.380 nan 0.000 0.445 324 F N 2.395 122.303 119.950 -0.070 0.000 2.566 324 F HA 0.172 4.699 4.527 -0.000 0.000 0.349 324 F C -0.023 175.730 175.800 -0.079 0.000 1.245 324 F CA -0.407 57.552 58.000 -0.068 0.000 1.169 324 F CB -0.136 38.824 39.000 -0.067 0.000 1.470 324 F HN -0.287 nan 8.300 nan 0.000 0.634 325 K N 6.722 126.857 120.400 -0.442 0.000 2.877 325 K HA 0.262 4.581 4.320 -0.000 0.000 0.176 325 K C -2.266 174.017 176.600 -0.529 0.000 1.075 325 K CA -1.474 54.558 56.287 -0.424 0.000 0.939 325 K CB 0.413 32.754 32.500 -0.265 0.000 1.237 325 K HN 0.384 nan 8.250 nan 0.000 0.607 326 P HA 0.045 nan 4.420 nan 0.000 0.274 326 P C -0.350 176.762 177.300 -0.313 0.000 1.237 326 P CA -0.189 62.630 63.100 -0.468 0.000 0.793 326 P CB 0.685 32.079 31.700 -0.510 0.000 0.977 327 Y N 0.000 120.211 120.300 -0.148 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.043 58.100 -0.095 0.000 1.940 327 Y CB 0.000 38.420 38.460 -0.067 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758