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 2fty_1_B DATA FIRST_RESID 2 DATA SEQUENCE PIYDLIIKNG IICTASDIYA AEIAVNNGKV QLIAASIDPS LGSEVIDAEG DATA SEQUENCE AFITPGGIDA HVHVDEPLKL LGDVVDTMEH ATRSAVAGGT TTVVAFSTQD DATA SEQUENCE VSKKGPSALA ESVKLDVDEY SEQTLYCDYG LHLILFQIEK PSVEARELLD DATA SEQUENCE VQLQAAYNDY GVSSVXMFMT YPGLQISDYD IMSAMYATRK NGFTTMLHAE DATA SEQUENCE NGDMVKWMIE ALEEQGLTDA YYHGVSRPSI VEGEATNRAI TLATTMDTPI DATA SEQUENCE LFVHVSSPQA AEVIKQAQTK GLKVYAETCP QYALLSDAIT RCHXXXXXXX DATA SEQUENCE XGVGIDLSSI SESPFTNPDD RFIGSKYICS PPIRPEGTQK SIWKGMNNGT DATA SEQUENCE FTIVGSDHCS YNYYEKTSTA SKHRAFDPEN NKNGEFRYIP NGLPGVCTRM DATA SEQUENCE PLLYDYGYLR GNLTSMMKLV EIQCTNPAKV YGMYPQKGSI LPGVSDADLV DATA SEQUENCE IWYPDDSKKE YNSKPKLITN KLMEHNCDYT PFEGIEIKNW PRYTIVKGKI DATA SEQUENCE VYKEGEILKE NADGKYLKRG KSFMCTPKNE WVTEWRPKYE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.237 177.300 -0.104 0.000 1.155 2 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 3 I N -2.909 117.536 120.570 -0.208 0.000 2.761 3 I HA 0.117 4.288 4.170 0.001 0.000 0.261 3 I C -0.380 175.439 176.117 -0.497 0.000 1.198 3 I CA 0.836 61.895 61.300 -0.402 0.000 1.482 3 I CB -0.191 37.465 38.000 -0.573 0.000 1.100 3 I HN 0.180 nan 8.210 nan 0.000 0.445 4 Y N 1.381 121.675 120.300 -0.011 0.000 2.429 4 Y HA 0.340 4.890 4.550 0.001 0.000 0.342 4 Y C 0.713 176.605 175.900 -0.014 0.000 1.004 4 Y CA -1.073 57.019 58.100 -0.013 0.000 1.075 4 Y CB 1.195 39.646 38.460 -0.016 0.000 1.214 4 Y HN -0.158 nan 8.280 nan 0.000 0.455 5 D N 1.158 121.646 120.400 0.147 0.000 2.144 5 D HA -0.056 4.584 4.640 0.001 0.000 0.200 5 D C -0.312 176.025 176.300 0.062 0.000 0.978 5 D CA 1.602 55.647 54.000 0.075 0.000 0.833 5 D CB 0.354 41.186 40.800 0.052 0.000 0.961 5 D HN 0.186 nan 8.370 nan 0.000 0.470 6 L N 0.184 121.445 121.223 0.064 0.000 2.493 6 L HA 0.424 4.765 4.340 0.001 0.000 0.265 6 L C -1.613 175.244 176.870 -0.022 0.000 0.954 6 L CA -0.543 54.303 54.840 0.010 0.000 0.844 6 L CB 2.039 44.090 42.059 -0.015 0.000 1.302 6 L HN -0.223 nan 8.230 nan 0.000 0.405 7 I N 5.688 126.234 120.570 -0.039 0.000 2.436 7 I HA 0.459 4.630 4.170 0.001 0.000 0.289 7 I C -0.753 175.305 176.117 -0.098 0.000 1.010 7 I CA -0.444 60.812 61.300 -0.073 0.000 1.098 7 I CB 1.915 39.891 38.000 -0.039 0.000 1.266 7 I HN 0.454 nan 8.210 nan 0.000 0.434 8 I N 6.912 127.412 120.570 -0.117 0.000 2.307 8 I HA 0.335 4.506 4.170 0.001 0.000 0.289 8 I C -0.075 175.977 176.117 -0.108 0.000 1.021 8 I CA -0.361 60.859 61.300 -0.134 0.000 1.224 8 I CB 0.625 38.537 38.000 -0.146 0.000 1.376 8 I HN 0.434 nan 8.210 nan 0.000 0.470 9 K N 4.771 125.113 120.400 -0.097 0.000 2.166 9 K HA 0.467 4.788 4.320 0.001 0.000 0.245 9 K C 0.168 176.729 176.600 -0.065 0.000 0.967 9 K CA -0.831 55.414 56.287 -0.070 0.000 0.863 9 K CB 0.890 33.360 32.500 -0.050 0.000 1.107 9 K HN 0.519 nan 8.250 nan 0.000 0.436 10 N N -0.705 117.966 118.700 -0.049 0.000 2.741 10 N HA -0.152 4.588 4.740 0.001 0.000 0.251 10 N C -0.285 175.198 175.510 -0.046 0.000 1.112 10 N CA 1.247 54.275 53.050 -0.038 0.000 0.750 10 N CB -1.503 36.970 38.487 -0.024 0.000 1.119 10 N HN 0.839 nan 8.380 nan 0.000 0.561 11 G N -0.613 108.151 108.800 -0.059 0.000 2.537 11 G HA2 0.732 4.692 3.960 0.001 0.000 0.323 11 G HA3 0.732 4.692 3.960 0.001 0.000 0.323 11 G C -0.231 174.634 174.900 -0.059 0.000 1.207 11 G CA -0.567 44.500 45.100 -0.056 0.000 0.976 11 G HN 0.119 nan 8.290 nan 0.000 0.487 12 I N 1.261 121.820 120.570 -0.019 0.000 2.354 12 I HA 0.306 4.476 4.170 0.001 0.000 0.286 12 I C 0.011 176.160 176.117 0.054 0.000 1.007 12 I CA -0.699 60.614 61.300 0.023 0.000 1.167 12 I CB 1.088 39.158 38.000 0.117 0.000 1.320 12 I HN 0.264 nan 8.210 nan 0.000 0.458 13 I N 5.320 125.783 120.570 -0.177 0.000 2.471 13 I HA 0.114 4.284 4.170 0.001 0.000 0.286 13 I C 0.305 176.371 176.117 -0.086 0.000 1.079 13 I CA 0.153 61.330 61.300 -0.204 0.000 1.398 13 I CB 1.041 38.748 38.000 -0.488 0.000 1.403 13 I HN 0.566 nan 8.210 nan 0.000 0.530 14 C N 6.541 125.827 119.300 -0.023 0.000 2.345 14 C HA 0.750 5.211 4.460 0.001 0.000 0.323 14 C C 0.571 175.554 174.990 -0.012 0.000 1.276 14 C CA -0.095 58.886 59.018 -0.061 0.000 1.543 14 C CB 0.320 27.914 27.740 -0.243 0.000 2.211 14 C HN 0.947 nan 8.230 nan 0.000 0.493 15 T N 1.985 116.552 114.554 0.022 0.000 2.807 15 T HA 0.635 4.985 4.350 0.001 0.000 0.277 15 T C 0.967 175.672 174.700 0.007 0.000 1.006 15 T CA 0.069 62.193 62.100 0.040 0.000 1.006 15 T CB 1.284 70.207 68.868 0.091 0.000 1.274 15 T HN 0.911 nan 8.240 nan 0.000 0.569 16 A N 0.220 123.052 122.820 0.019 0.000 2.172 16 A HA 0.181 4.502 4.320 0.001 0.000 0.216 16 A C 2.032 179.615 177.584 -0.002 0.000 1.154 16 A CA 1.487 53.525 52.037 0.001 0.000 0.701 16 A CB -1.004 18.000 19.000 0.006 0.000 0.789 16 A HN 1.229 nan 8.150 nan 0.000 0.465 17 S N -2.343 113.362 115.700 0.009 0.000 2.744 17 S HA 0.218 4.688 4.470 0.001 0.000 0.265 17 S C -0.337 174.268 174.600 0.008 0.000 1.065 17 S CA -0.335 57.867 58.200 0.003 0.000 1.191 17 S CB 0.372 63.573 63.200 0.001 0.000 1.150 17 S HN 0.340 nan 8.310 nan 0.000 0.646 18 D N 1.010 121.432 120.400 0.037 0.000 2.732 18 D HA 0.517 5.157 4.640 0.001 0.000 0.229 18 D C -1.281 175.105 176.300 0.143 0.000 1.152 18 D CA -0.353 53.693 54.000 0.077 0.000 0.854 18 D CB 2.279 43.123 40.800 0.073 0.000 1.590 18 D HN 0.205 nan 8.370 nan 0.000 0.468 19 I N 1.995 122.668 120.570 0.171 0.000 2.478 19 I HA 0.387 4.557 4.170 0.001 0.000 0.287 19 I C -1.201 175.120 176.117 0.339 0.000 1.042 19 I CA -0.858 60.555 61.300 0.190 0.000 1.067 19 I CB 1.398 39.435 38.000 0.062 0.000 1.233 19 I HN 0.380 nan 8.210 nan 0.000 0.431 20 Y N 3.947 124.282 120.300 0.059 0.000 2.604 20 Y HA 0.779 5.329 4.550 0.001 0.000 0.331 20 Y C -0.952 174.985 175.900 0.060 0.000 1.158 20 Y CA -1.449 56.684 58.100 0.054 0.000 1.056 20 Y CB 1.048 39.526 38.460 0.030 0.000 1.330 20 Y HN 0.536 nan 8.280 nan 0.000 0.457 21 A N 2.273 125.132 122.820 0.065 0.000 2.404 21 A HA 0.819 5.140 4.320 0.001 0.000 0.273 21 A C -0.076 177.481 177.584 -0.046 0.000 1.144 21 A CA 0.551 52.571 52.037 -0.029 0.000 0.806 21 A CB -0.582 18.431 19.000 0.023 0.000 1.080 21 A HN 1.805 nan 8.150 nan 0.000 0.509 22 A N 2.961 125.686 122.820 -0.158 0.000 2.566 22 A HA 0.695 5.015 4.320 0.001 0.000 0.290 22 A C -0.895 176.616 177.584 -0.121 0.000 1.071 22 A CA -0.765 51.209 52.037 -0.104 0.000 0.658 22 A CB 0.802 19.748 19.000 -0.090 0.000 1.285 22 A HN 0.749 nan 8.150 nan 0.000 0.427 23 E N -0.147 120.007 120.200 -0.077 0.000 2.263 23 E HA 0.710 5.061 4.350 0.001 0.000 0.264 23 E C -1.256 175.284 176.600 -0.099 0.000 0.923 23 E CA -0.676 55.673 56.400 -0.086 0.000 0.802 23 E CB 2.314 31.974 29.700 -0.066 0.000 1.228 23 E HN 0.496 nan 8.360 nan 0.000 0.417 24 I N 1.014 121.513 120.570 -0.118 0.000 2.498 24 I HA 0.464 4.635 4.170 0.001 0.000 0.290 24 I C -0.623 175.381 176.117 -0.189 0.000 1.032 24 I CA -0.886 60.331 61.300 -0.138 0.000 1.073 24 I CB 1.989 39.920 38.000 -0.115 0.000 1.251 24 I HN 0.472 nan 8.210 nan 0.000 0.426 25 A N 5.950 128.595 122.820 -0.291 0.000 2.317 25 A HA 0.836 5.156 4.320 0.001 0.000 0.327 25 A C -0.747 176.641 177.584 -0.327 0.000 1.178 25 A CA -0.520 51.237 52.037 -0.466 0.000 0.817 25 A CB 1.245 19.565 19.000 -1.133 0.000 1.189 25 A HN 0.461 nan 8.150 nan 0.000 0.489 26 V N 2.596 122.404 119.914 -0.178 0.000 2.604 26 V HA 0.600 4.720 4.120 0.001 0.000 0.305 26 V C -0.506 175.625 176.094 0.062 0.000 1.043 26 V CA -0.576 61.692 62.300 -0.053 0.000 0.888 26 V CB 1.984 33.783 31.823 -0.040 0.000 0.995 26 V HN 1.021 nan 8.190 nan 0.000 0.429 27 N N 2.602 121.352 118.700 0.084 0.000 2.446 27 N HA 0.352 5.092 4.740 0.001 0.000 0.272 27 N C -0.248 175.297 175.510 0.058 0.000 1.127 27 N CA -0.440 52.678 53.050 0.113 0.000 0.896 27 N CB 1.281 39.898 38.487 0.217 0.000 1.658 27 N HN 0.621 nan 8.380 nan 0.000 0.483 28 N N 2.186 120.909 118.700 0.038 0.000 2.735 28 N HA -0.178 4.562 4.740 0.001 0.000 0.248 28 N C 0.575 176.089 175.510 0.008 0.000 1.083 28 N CA 2.222 55.282 53.050 0.018 0.000 0.703 28 N CB -1.166 37.330 38.487 0.015 0.000 1.005 28 N HN 1.092 nan 8.380 nan 0.000 0.550 29 G N -1.723 107.082 108.800 0.008 0.000 2.179 29 G HA2 -0.329 3.631 3.960 0.001 0.000 0.260 29 G HA3 -0.329 3.631 3.960 0.001 0.000 0.260 29 G C 0.044 174.939 174.900 -0.010 0.000 0.977 29 G CA 0.824 45.922 45.100 -0.002 0.000 0.641 29 G HN 0.647 nan 8.290 nan 0.000 0.533 30 K N -0.587 119.809 120.400 -0.006 0.000 2.435 30 K HA 0.626 4.946 4.320 0.001 0.000 0.251 30 K C 0.171 176.760 176.600 -0.019 0.000 0.954 30 K CA -0.963 55.314 56.287 -0.016 0.000 0.820 30 K CB 2.825 35.316 32.500 -0.015 0.000 1.292 30 K HN 0.049 nan 8.250 nan 0.000 0.436 31 V N 3.370 123.265 119.914 -0.032 0.000 2.529 31 V HA -0.038 4.082 4.120 0.001 0.000 0.292 31 V C 0.656 176.724 176.094 -0.042 0.000 1.028 31 V CA 0.368 62.640 62.300 -0.047 0.000 1.074 31 V CB 1.038 32.834 31.823 -0.045 0.000 0.958 31 V HN 0.743 nan 8.190 nan 0.000 0.481 32 Q N 2.904 122.662 119.800 -0.069 0.000 2.391 32 Q HA 0.394 4.734 4.340 0.001 0.000 0.243 32 Q C -0.210 175.748 176.000 -0.070 0.000 0.874 32 Q CA 0.207 55.985 55.803 -0.041 0.000 0.950 32 Q CB 1.133 29.884 28.738 0.022 0.000 1.103 32 Q HN 0.625 nan 8.270 nan 0.000 0.544 33 L N 0.140 121.282 121.223 -0.135 0.000 2.611 33 L HA 0.459 4.800 4.340 0.001 0.000 0.260 33 L C -1.895 174.909 176.870 -0.110 0.000 0.924 33 L CA -0.235 54.527 54.840 -0.129 0.000 0.901 33 L CB 1.750 43.668 42.059 -0.235 0.000 1.369 33 L HN -0.062 nan 8.230 nan 0.000 0.415 34 I N 4.428 124.971 120.570 -0.045 0.000 2.406 34 I HA 0.894 5.064 4.170 0.001 0.000 0.290 34 I C -0.132 175.991 176.117 0.010 0.000 0.999 34 I CA -0.341 60.951 61.300 -0.013 0.000 1.124 34 I CB 1.780 39.811 38.000 0.052 0.000 1.289 34 I HN 0.813 nan 8.210 nan 0.000 0.441 35 A N 3.894 126.715 122.820 0.001 0.000 2.593 35 A HA 0.824 5.145 4.320 0.001 0.000 0.290 35 A C 0.471 178.070 177.584 0.024 0.000 1.126 35 A CA -0.026 52.022 52.037 0.019 0.000 0.695 35 A CB 1.185 20.186 19.000 0.002 0.000 1.290 35 A HN 0.761 nan 8.150 nan 0.000 0.414 36 A N 0.030 122.871 122.820 0.035 0.000 1.933 36 A HA 0.366 4.687 4.320 0.001 0.000 0.218 36 A C 0.991 178.583 177.584 0.012 0.000 1.175 36 A CA 2.139 54.197 52.037 0.034 0.000 0.628 36 A CB -0.318 18.704 19.000 0.037 0.000 0.814 36 A HN 1.198 nan 8.150 nan 0.000 0.444 37 S N -1.779 113.926 115.700 0.007 0.000 2.543 37 S HA 0.636 5.106 4.470 0.001 0.000 0.271 37 S C -1.097 173.503 174.600 -0.000 0.000 1.148 37 S CA -0.431 57.769 58.200 0.000 0.000 0.914 37 S CB 1.475 64.679 63.200 0.007 0.000 1.096 37 S HN 0.279 nan 8.310 nan 0.000 0.471 38 I N 1.973 122.539 120.570 -0.007 0.000 2.466 38 I HA 0.290 4.460 4.170 0.001 0.000 0.289 38 I C -0.693 175.435 176.117 0.018 0.000 1.026 38 I CA -0.733 60.570 61.300 0.004 0.000 1.078 38 I CB 1.722 39.704 38.000 -0.030 0.000 1.249 38 I HN 0.481 nan 8.210 nan 0.000 0.429 39 D N 9.131 129.553 120.400 0.037 0.000 2.412 39 D HA 0.039 4.679 4.640 0.001 0.000 0.257 39 D C -1.325 174.999 176.300 0.041 0.000 1.217 39 D CA -1.696 52.325 54.000 0.035 0.000 0.897 39 D CB 1.189 42.010 40.800 0.036 0.000 1.132 39 D HN 0.261 nan 8.370 nan 0.000 0.493 40 P HA -0.147 nan 4.420 nan 0.000 0.225 40 P C 1.015 178.332 177.300 0.029 0.000 1.148 40 P CA 0.708 63.822 63.100 0.023 0.000 0.779 40 P CB 0.031 31.737 31.700 0.010 0.000 0.780 41 S N -0.451 115.266 115.700 0.027 0.000 2.507 41 S HA -0.038 4.432 4.470 0.001 0.000 0.235 41 S C 1.844 176.461 174.600 0.028 0.000 0.988 41 S CA 0.563 58.776 58.200 0.022 0.000 0.944 41 S CB -1.418 61.790 63.200 0.014 0.000 0.762 41 S HN 0.143 nan 8.310 nan 0.000 0.526 42 L N 0.954 122.210 121.223 0.055 0.000 2.558 42 L HA 0.329 4.669 4.340 0.001 0.000 0.225 42 L C 1.300 178.235 176.870 0.109 0.000 1.128 42 L CA 0.110 54.993 54.840 0.071 0.000 0.868 42 L CB -0.440 41.703 42.059 0.139 0.000 1.006 42 L HN 0.428 nan 8.230 nan 0.000 0.454 43 G N -1.746 107.117 108.800 0.105 0.000 2.448 43 G HA2 0.354 4.315 3.960 0.001 0.000 0.324 43 G HA3 0.354 4.315 3.960 0.001 0.000 0.324 43 G C 0.285 175.216 174.900 0.052 0.000 1.203 43 G CA -0.289 44.876 45.100 0.108 0.000 0.954 43 G HN -0.148 nan 8.290 nan 0.000 0.480 44 S N -0.257 115.471 115.700 0.046 0.000 2.387 44 S HA -0.004 4.467 4.470 0.001 0.000 0.226 44 S C 0.761 175.374 174.600 0.021 0.000 1.026 44 S CA 1.171 59.386 58.200 0.026 0.000 0.972 44 S CB 0.050 63.264 63.200 0.023 0.000 0.814 44 S HN 0.681 nan 8.310 nan 0.000 0.477 45 E N 0.310 120.523 120.200 0.021 0.000 2.256 45 E HA 0.510 4.861 4.350 0.001 0.000 0.268 45 E C -1.708 174.887 176.600 -0.008 0.000 0.877 45 E CA -0.436 55.969 56.400 0.009 0.000 0.757 45 E CB 1.682 31.388 29.700 0.010 0.000 1.183 45 E HN -0.122 nan 8.360 nan 0.000 0.418 46 V N 5.832 125.735 119.914 -0.017 0.000 2.448 46 V HA 0.465 4.585 4.120 0.001 0.000 0.295 46 V C -0.203 175.846 176.094 -0.074 0.000 1.025 46 V CA -0.614 61.662 62.300 -0.040 0.000 0.859 46 V CB 1.423 33.234 31.823 -0.021 0.000 0.988 46 V HN 0.709 nan 8.190 nan 0.000 0.431 47 I N 3.793 124.280 120.570 -0.138 0.000 2.354 47 I HA 0.357 4.528 4.170 0.001 0.000 0.292 47 I C -0.435 175.575 176.117 -0.178 0.000 0.989 47 I CA -0.340 60.817 61.300 -0.239 0.000 1.188 47 I CB 1.694 39.408 38.000 -0.477 0.000 1.342 47 I HN 0.539 nan 8.210 nan 0.000 0.457 48 D N 5.618 125.943 120.400 -0.125 0.000 2.396 48 D HA 0.320 4.960 4.640 0.001 0.000 0.225 48 D C 0.680 176.935 176.300 -0.076 0.000 1.121 48 D CA -0.285 53.673 54.000 -0.070 0.000 0.853 48 D CB 1.832 42.624 40.800 -0.014 0.000 1.043 48 D HN 0.623 nan 8.370 nan 0.000 0.500 49 A N 3.871 126.638 122.820 -0.088 0.000 2.167 49 A HA -0.005 4.315 4.320 0.001 0.000 0.214 49 A C 0.859 178.432 177.584 -0.019 0.000 1.151 49 A CA 0.401 52.394 52.037 -0.074 0.000 0.735 49 A CB -0.452 18.500 19.000 -0.079 0.000 0.802 49 A HN 0.798 nan 8.150 nan 0.000 0.467 50 E N -2.612 117.590 120.200 0.004 0.000 2.389 50 E HA -0.248 4.102 4.350 0.001 0.000 0.243 50 E C 0.816 177.425 176.600 0.015 0.000 1.154 50 E CA 0.388 56.812 56.400 0.039 0.000 0.723 50 E CB -2.068 27.701 29.700 0.115 0.000 1.261 50 E HN 1.517 nan 8.360 nan 0.000 0.390 51 G N -1.596 107.190 108.800 -0.023 0.000 2.159 51 G HA2 -0.292 3.668 3.960 0.001 0.000 0.256 51 G HA3 -0.292 3.668 3.960 0.001 0.000 0.256 51 G C 0.347 175.168 174.900 -0.133 0.000 0.977 51 G CA 0.419 45.482 45.100 -0.061 0.000 0.652 51 G HN 0.927 nan 8.290 nan 0.000 0.531 52 A N -0.480 122.284 122.820 -0.094 0.000 2.287 52 A HA 0.776 5.096 4.320 0.001 0.000 0.273 52 A C 0.243 177.780 177.584 -0.079 0.000 1.091 52 A CA -0.496 51.474 52.037 -0.112 0.000 0.817 52 A CB 0.448 19.453 19.000 0.007 0.000 1.069 52 A HN 0.586 nan 8.150 nan 0.000 0.492 53 F N -0.113 119.916 119.950 0.132 0.000 2.518 53 F HA 0.306 4.833 4.527 0.001 0.000 0.359 53 F C 0.382 176.305 175.800 0.206 0.000 1.118 53 F CA 0.440 58.507 58.000 0.112 0.000 1.287 53 F CB 0.595 39.624 39.000 0.048 0.000 1.132 53 F HN 0.245 nan 8.300 nan 0.000 0.587 54 I N 2.578 123.341 120.570 0.322 0.000 2.362 54 I HA 0.264 4.434 4.170 0.001 0.000 0.289 54 I C -0.041 176.194 176.117 0.197 0.000 0.994 54 I CA -0.394 61.029 61.300 0.205 0.000 1.158 54 I CB 1.582 39.613 38.000 0.052 0.000 1.315 54 I HN 0.597 nan 8.210 nan 0.000 0.451 55 T N 3.490 118.196 114.554 0.254 0.000 2.940 55 T HA 0.630 4.981 4.350 0.001 0.000 0.288 55 T C -2.737 172.029 174.700 0.111 0.000 1.033 55 T CA -2.461 59.752 62.100 0.189 0.000 1.033 55 T CB 1.924 70.978 68.868 0.309 0.000 1.079 55 T HN 0.096 nan 8.240 nan 0.000 0.496 56 P HA 0.295 nan 4.420 nan 0.000 0.271 56 P C 0.527 177.857 177.300 0.051 0.000 1.233 56 P CA -0.097 63.034 63.100 0.052 0.000 0.789 56 P CB -0.023 31.711 31.700 0.056 0.000 0.951 57 G N 0.374 109.185 108.800 0.019 0.000 2.491 57 G HA2 0.398 4.358 3.960 0.001 0.000 0.242 57 G HA3 0.398 4.358 3.960 0.001 0.000 0.242 57 G C 0.417 175.328 174.900 0.018 0.000 1.266 57 G CA -0.138 44.960 45.100 -0.003 0.000 0.844 57 G HN 0.595 nan 8.290 nan 0.000 0.571 58 G N -0.417 108.388 108.800 0.009 0.000 2.544 58 G HA2 0.425 4.386 3.960 0.001 0.000 0.242 58 G HA3 0.425 4.386 3.960 0.001 0.000 0.242 58 G C -0.226 174.680 174.900 0.011 0.000 1.247 58 G CA -0.470 44.644 45.100 0.023 0.000 0.840 58 G HN 0.629 nan 8.290 nan 0.000 0.578 59 I N 1.309 121.897 120.570 0.029 0.000 2.439 59 I HA 0.179 4.349 4.170 0.001 0.000 0.285 59 I C -1.118 175.023 176.117 0.040 0.000 1.021 59 I CA -0.672 60.644 61.300 0.027 0.000 1.091 59 I CB 2.106 40.134 38.000 0.047 0.000 1.242 59 I HN 0.302 nan 8.210 nan 0.000 0.439 60 D N 5.758 126.168 120.400 0.018 0.000 2.454 60 D HA 0.425 5.066 4.640 0.001 0.000 0.225 60 D C 0.374 176.688 176.300 0.023 0.000 1.081 60 D CA -0.257 53.766 54.000 0.039 0.000 0.864 60 D CB 1.902 42.716 40.800 0.022 0.000 1.040 60 D HN 0.628 nan 8.370 nan 0.000 0.517 61 A N 3.650 126.510 122.820 0.066 0.000 2.415 61 A HA 0.066 4.386 4.320 0.001 0.000 0.248 61 A C 0.362 177.985 177.584 0.064 0.000 1.299 61 A CA -0.068 51.956 52.037 -0.021 0.000 0.899 61 A CB -0.302 18.657 19.000 -0.067 0.000 0.997 61 A HN 0.637 nan 8.150 nan 0.000 0.506 62 H N -0.766 118.338 119.070 0.057 0.000 2.488 62 H HA 0.504 5.061 4.556 0.001 0.000 0.237 62 H C -1.686 173.714 175.328 0.119 0.000 1.395 62 H CA -0.165 55.976 56.048 0.154 0.000 1.491 62 H CB 0.773 30.643 29.762 0.181 0.000 1.567 62 H HN 0.023 nan 8.280 nan 0.000 0.508 63 V N 3.799 123.770 119.914 0.094 0.000 2.487 63 V HA 0.244 4.364 4.120 0.001 0.000 0.298 63 V C -0.376 175.755 176.094 0.061 0.000 1.028 63 V CA -0.840 61.526 62.300 0.111 0.000 0.860 63 V CB 1.517 33.359 31.823 0.031 0.000 0.991 63 V HN 0.679 nan 8.190 nan 0.000 0.427 64 H N 3.396 122.681 119.070 0.358 0.000 2.519 64 H HA 0.641 5.197 4.556 0.001 0.000 0.316 64 H C -0.674 174.769 175.328 0.193 0.000 1.065 64 H CA -0.310 55.904 56.048 0.277 0.000 1.264 64 H CB 2.261 32.135 29.762 0.188 0.000 1.413 64 H HN 0.368 nan 8.280 nan 0.000 0.465 65 V N 2.353 122.424 119.914 0.261 0.000 2.864 65 V HA -0.004 4.116 4.120 0.001 0.000 0.314 65 V C 0.003 176.209 176.094 0.187 0.000 1.073 65 V CA -0.908 61.487 62.300 0.160 0.000 0.956 65 V CB 2.628 34.455 31.823 0.006 0.000 1.023 65 V HN 0.752 nan 8.190 nan 0.000 0.435 66 D N 2.740 123.235 120.400 0.157 0.000 2.520 66 D HA 0.201 4.841 4.640 0.001 0.000 0.243 66 D C -0.263 176.167 176.300 0.215 0.000 1.160 66 D CA 0.513 54.608 54.000 0.158 0.000 0.877 66 D CB 0.494 41.378 40.800 0.140 0.000 1.150 66 D HN 0.681 nan 8.370 nan 0.000 0.494 67 E N 2.767 123.067 120.200 0.167 0.000 2.312 67 E HA 0.472 4.822 4.350 0.001 0.000 0.267 67 E C -2.338 174.298 176.600 0.060 0.000 0.894 67 E CA -1.760 54.716 56.400 0.126 0.000 0.773 67 E CB 1.140 30.946 29.700 0.178 0.000 1.241 67 E HN 0.047 nan 8.360 nan 0.000 0.432 68 P HA -0.154 nan 4.420 nan 0.000 0.216 68 P C 0.788 178.104 177.300 0.026 0.000 1.150 68 P CA 1.280 64.378 63.100 -0.002 0.000 0.843 68 P CB 0.127 31.803 31.700 -0.040 0.000 0.787 69 L N -1.699 119.551 121.223 0.044 0.000 2.552 69 L HA 0.043 4.384 4.340 0.001 0.000 0.227 69 L C 0.396 177.300 176.870 0.055 0.000 1.146 69 L CA 0.255 55.130 54.840 0.059 0.000 0.858 69 L CB -0.766 41.346 42.059 0.089 0.000 0.969 69 L HN -0.050 nan 8.230 nan 0.000 0.451 70 K N 0.417 120.852 120.400 0.059 0.000 3.278 70 K HA -0.225 4.096 4.320 0.001 0.000 0.270 70 K C 1.018 177.637 176.600 0.032 0.000 0.955 70 K CA 0.353 56.672 56.287 0.055 0.000 0.723 70 K CB -1.718 30.811 32.500 0.048 0.000 1.382 70 K HN 0.213 nan 8.250 nan 0.000 0.461 71 L N 0.001 121.241 121.223 0.027 0.000 2.046 71 L HA -0.106 4.235 4.340 0.001 0.000 0.208 71 L C 1.487 178.307 176.870 -0.083 0.000 1.077 71 L CA 1.815 56.631 54.840 -0.040 0.000 0.747 71 L CB 0.002 42.042 42.059 -0.031 0.000 0.896 71 L HN 0.455 nan 8.230 nan 0.000 0.432 72 L N -0.040 121.160 121.223 -0.039 0.000 2.928 72 L HA 0.423 4.764 4.340 0.001 0.000 0.236 72 L C 1.093 178.010 176.870 0.078 0.000 1.290 72 L CA -0.121 54.696 54.840 -0.037 0.000 1.099 72 L CB -1.279 40.764 42.059 -0.027 0.000 1.437 72 L HN 0.363 nan 8.230 nan 0.000 0.493 73 G N 0.360 109.190 108.800 0.050 0.000 2.633 73 G HA2 -0.266 3.695 3.960 0.001 0.000 0.263 73 G HA3 -0.266 3.695 3.960 0.001 0.000 0.263 73 G C -0.408 174.569 174.900 0.128 0.000 1.310 73 G CA -0.502 44.647 45.100 0.083 0.000 0.914 73 G HN 0.346 nan 8.290 nan 0.000 0.569 74 D N 0.234 120.719 120.400 0.141 0.000 2.383 74 D HA 0.431 5.072 4.640 0.001 0.000 0.252 74 D C 0.575 176.978 176.300 0.173 0.000 1.166 74 D CA 0.123 54.204 54.000 0.135 0.000 0.879 74 D CB 1.417 42.282 40.800 0.108 0.000 1.164 74 D HN 0.396 nan 8.370 nan 0.000 0.462 75 V N 2.632 122.581 119.914 0.058 0.000 2.630 75 V HA 0.081 4.201 4.120 0.001 0.000 0.305 75 V C 1.661 177.715 176.094 -0.067 0.000 1.046 75 V CA -0.659 61.568 62.300 -0.122 0.000 0.934 75 V CB 1.897 33.637 31.823 -0.139 0.000 1.003 75 V HN 0.459 nan 8.190 nan 0.000 0.451 76 V N -0.245 119.582 119.914 -0.145 0.000 2.548 76 V HA 0.033 4.153 4.120 0.001 0.000 0.249 76 V C 0.582 176.631 176.094 -0.075 0.000 1.055 76 V CA 1.217 63.457 62.300 -0.100 0.000 1.065 76 V CB -0.314 31.419 31.823 -0.150 0.000 0.681 76 V HN 0.804 nan 8.190 nan 0.000 0.462 77 D N 2.383 122.769 120.400 -0.024 0.000 2.249 77 D HA 0.433 5.074 4.640 0.001 0.000 0.246 77 D C 0.710 177.159 176.300 0.248 0.000 1.114 77 D CA 0.607 54.695 54.000 0.146 0.000 0.854 77 D CB 1.661 42.565 40.800 0.174 0.000 1.132 77 D HN 0.696 nan 8.370 nan 0.000 0.461 78 T N -0.638 114.185 114.554 0.449 0.000 2.771 78 T HA 0.087 4.437 4.350 0.001 0.000 0.290 78 T C 1.332 176.022 174.700 -0.016 0.000 1.005 78 T CA -0.552 61.642 62.100 0.158 0.000 0.944 78 T CB 0.608 69.491 68.868 0.025 0.000 1.147 78 T HN 0.125 nan 8.240 nan 0.000 0.534 79 M N 0.172 119.647 119.600 -0.208 0.000 2.159 79 M HA 0.030 4.511 4.480 0.001 0.000 0.263 79 M C 2.242 178.410 176.300 -0.220 0.000 1.063 79 M CA 1.543 56.580 55.300 -0.438 0.000 1.110 79 M CB -1.267 30.725 32.600 -1.014 0.000 1.374 79 M HN 0.918 nan 8.290 nan 0.000 0.411 80 E N -1.088 119.010 120.200 -0.170 0.000 2.049 80 E HA -0.281 4.070 4.350 0.001 0.000 0.198 80 E C 1.812 178.404 176.600 -0.014 0.000 1.007 80 E CA 2.117 58.469 56.400 -0.081 0.000 0.809 80 E CB -0.220 29.366 29.700 -0.189 0.000 0.749 80 E HN 0.743 nan 8.360 nan 0.000 0.450 81 H N -0.666 118.437 119.070 0.055 0.000 2.357 81 H HA -0.005 4.551 4.556 0.001 0.000 0.301 81 H C 1.999 177.322 175.328 -0.008 0.000 1.082 81 H CA 1.165 57.234 56.048 0.035 0.000 1.342 81 H CB -0.035 29.756 29.762 0.048 0.000 1.389 81 H HN 0.296 nan 8.280 nan 0.000 0.511 82 A N 0.507 123.373 122.820 0.077 0.000 1.929 82 A HA -0.167 4.154 4.320 0.001 0.000 0.216 82 A C 2.456 179.980 177.584 -0.099 0.000 1.176 82 A CA 1.772 53.776 52.037 -0.056 0.000 0.628 82 A CB -0.917 18.022 19.000 -0.101 0.000 0.816 82 A HN 0.581 nan 8.150 nan 0.000 0.444 83 T N -2.421 112.104 114.554 -0.048 0.000 2.904 83 T HA -0.107 4.243 4.350 0.001 0.000 0.267 83 T C 1.986 176.669 174.700 -0.028 0.000 1.059 83 T CA 1.160 63.258 62.100 -0.003 0.000 1.137 83 T CB -0.316 68.600 68.868 0.079 0.000 0.879 83 T HN 0.459 nan 8.240 nan 0.000 0.467 84 R N 0.660 121.075 120.500 -0.141 0.000 2.081 84 R HA -0.066 4.275 4.340 0.001 0.000 0.235 84 R C 2.790 178.918 176.300 -0.287 0.000 1.131 84 R CA 1.623 57.388 56.100 -0.559 0.000 0.960 84 R CB -0.613 29.247 30.300 -0.733 0.000 0.856 84 R HN 0.449 nan 8.270 nan 0.000 0.436 85 S N -0.335 115.275 115.700 -0.150 0.000 2.371 85 S HA -0.071 4.399 4.470 0.001 0.000 0.224 85 S C 1.937 176.447 174.600 -0.150 0.000 1.029 85 S CA 1.024 59.159 58.200 -0.107 0.000 0.978 85 S CB -0.185 63.006 63.200 -0.015 0.000 0.833 85 S HN 0.515 nan 8.310 nan 0.000 0.466 86 A N 1.022 123.748 122.820 -0.158 0.000 1.873 86 A HA -0.096 4.224 4.320 0.001 0.000 0.218 86 A C 2.335 179.800 177.584 -0.199 0.000 1.193 86 A CA 2.122 54.062 52.037 -0.161 0.000 0.629 86 A CB -1.315 17.609 19.000 -0.128 0.000 0.826 86 A HN 0.443 nan 8.150 nan 0.000 0.447 87 V N -0.300 119.502 119.914 -0.187 0.000 2.407 87 V HA -0.234 3.886 4.120 0.001 0.000 0.248 87 V C 2.960 178.779 176.094 -0.457 0.000 1.055 87 V CA 1.894 64.065 62.300 -0.216 0.000 1.049 87 V CB -1.025 30.750 31.823 -0.081 0.000 0.662 87 V HN 0.645 nan 8.190 nan 0.000 0.455 88 A N -0.178 122.330 122.820 -0.520 0.000 2.121 88 A HA 0.047 4.367 4.320 0.001 0.000 0.218 88 A C 2.016 179.171 177.584 -0.715 0.000 1.154 88 A CA 1.510 52.986 52.037 -0.935 0.000 0.679 88 A CB -0.470 18.337 19.000 -0.323 0.000 0.795 88 A HN 0.584 nan 8.150 nan 0.000 0.458 89 G N -2.599 105.886 108.800 -0.525 0.000 3.575 89 G HA2 0.419 4.379 3.960 0.001 0.000 0.273 89 G HA3 0.419 4.379 3.960 0.001 0.000 0.273 89 G C 0.956 175.492 174.900 -0.605 0.000 1.053 89 G CA 0.394 45.112 45.100 -0.637 0.000 0.803 89 G HN 1.474 nan 8.290 nan 0.000 0.528 90 G N -0.296 108.173 108.800 -0.553 0.000 2.176 90 G HA2 -0.258 3.703 3.960 0.001 0.000 0.253 90 G HA3 -0.258 3.703 3.960 0.001 0.000 0.253 90 G C 0.323 175.084 174.900 -0.233 0.000 0.979 90 G CA 0.363 45.200 45.100 -0.439 0.000 0.641 90 G HN 0.592 nan 8.290 nan 0.000 0.530 91 T N 1.118 115.555 114.554 -0.195 0.000 2.771 91 T HA 0.531 4.881 4.350 0.001 0.000 0.291 91 T C 1.344 175.989 174.700 -0.092 0.000 0.954 91 T CA 0.619 62.653 62.100 -0.110 0.000 1.045 91 T CB 1.397 70.210 68.868 -0.093 0.000 0.917 91 T HN 0.671 nan 8.240 nan 0.000 0.484 92 T N -0.942 113.578 114.554 -0.057 0.000 3.043 92 T HA 0.254 4.604 4.350 0.001 0.000 0.272 92 T C 0.390 175.076 174.700 -0.024 0.000 0.990 92 T CA -0.289 61.789 62.100 -0.038 0.000 0.897 92 T CB 0.343 69.191 68.868 -0.033 0.000 1.111 92 T HN 0.505 nan 8.240 nan 0.000 0.529 93 T N 2.398 116.936 114.554 -0.028 0.000 2.971 93 T HA 0.645 4.995 4.350 0.001 0.000 0.304 93 T C -0.701 173.976 174.700 -0.039 0.000 1.038 93 T CA -0.735 61.346 62.100 -0.031 0.000 1.007 93 T CB 2.148 70.992 68.868 -0.039 0.000 1.055 93 T HN 0.422 nan 8.240 nan 0.000 0.451 94 V N 0.350 120.241 119.914 -0.038 0.000 2.715 94 V HA 0.965 5.085 4.120 0.001 0.000 0.310 94 V C -0.732 175.306 176.094 -0.094 0.000 1.054 94 V CA -0.924 61.340 62.300 -0.058 0.000 0.928 94 V CB 1.833 33.617 31.823 -0.064 0.000 1.007 94 V HN 0.655 nan 8.190 nan 0.000 0.437 95 V N 3.638 123.446 119.914 -0.176 0.000 2.407 95 V HA 0.867 4.987 4.120 0.001 0.000 0.291 95 V C 0.606 176.471 176.094 -0.382 0.000 1.018 95 V CA 0.344 62.429 62.300 -0.358 0.000 0.842 95 V CB 0.692 32.112 31.823 -0.670 0.000 0.996 95 V HN 1.421 nan 8.190 nan 0.000 0.426 96 A N 4.435 127.084 122.820 -0.286 0.000 2.580 96 A HA 0.979 5.299 4.320 0.001 0.000 0.275 96 A C -1.037 176.333 177.584 -0.358 0.000 1.321 96 A CA -0.459 51.459 52.037 -0.198 0.000 0.924 96 A CB 0.831 19.832 19.000 0.002 0.000 1.512 96 A HN 0.580 nan 8.150 nan 0.000 0.492 97 F N -0.261 119.761 119.950 0.120 0.000 2.507 97 F HA 0.523 5.050 4.527 0.001 0.000 0.325 97 F C 0.616 176.541 175.800 0.208 0.000 1.116 97 F CA -0.218 57.893 58.000 0.186 0.000 0.930 97 F CB 2.249 41.382 39.000 0.223 0.000 1.146 97 F HN 0.348 nan 8.300 nan 0.000 0.447 98 S N 2.016 117.917 115.700 0.336 0.000 2.438 98 S HA 0.438 4.908 4.470 0.001 0.000 0.293 98 S C -0.351 174.417 174.600 0.280 0.000 1.141 98 S CA -0.436 57.912 58.200 0.248 0.000 1.080 98 S CB 0.370 63.657 63.200 0.146 0.000 0.978 98 S HN 0.602 nan 8.310 nan 0.000 0.479 99 T N 5.225 119.929 114.554 0.251 0.000 2.780 99 T HA 0.204 4.554 4.350 0.001 0.000 0.294 99 T C 0.141 174.980 174.700 0.231 0.000 0.949 99 T CA -0.259 62.013 62.100 0.287 0.000 1.074 99 T CB 0.916 69.948 68.868 0.273 0.000 0.910 99 T HN 0.764 nan 8.240 nan 0.000 0.501 100 Q N 2.892 122.827 119.800 0.224 0.000 2.308 100 Q HA -0.088 4.253 4.340 0.001 0.000 0.313 100 Q C -0.533 175.519 176.000 0.086 0.000 1.075 100 Q CA 0.257 56.102 55.803 0.069 0.000 0.995 100 Q CB 0.376 29.032 28.738 -0.136 0.000 1.107 100 Q HN 0.503 nan 8.270 nan 0.000 0.380 101 D N 4.054 124.484 120.400 0.050 0.000 2.412 101 D HA 0.083 4.723 4.640 0.001 0.000 0.224 101 D C 0.856 177.172 176.300 0.025 0.000 1.093 101 D CA -0.398 53.641 54.000 0.066 0.000 0.850 101 D CB 1.337 42.167 40.800 0.051 0.000 1.046 101 D HN 0.470 nan 8.370 nan 0.000 0.507 102 V N 2.144 122.082 119.914 0.040 0.000 3.141 102 V HA -0.099 4.021 4.120 0.001 0.000 0.265 102 V C 1.785 177.894 176.094 0.025 0.000 1.126 102 V CA 1.566 63.871 62.300 0.008 0.000 1.141 102 V CB -0.829 31.017 31.823 0.039 0.000 0.743 102 V HN 0.491 nan 8.190 nan 0.000 0.492 103 S N -0.530 115.193 115.700 0.038 0.000 2.461 103 S HA 0.063 4.533 4.470 0.001 0.000 0.228 103 S C 0.972 175.586 174.600 0.023 0.000 1.005 103 S CA 0.072 58.291 58.200 0.031 0.000 0.942 103 S CB -0.402 62.819 63.200 0.035 0.000 0.776 103 S HN 0.634 nan 8.310 nan 0.000 0.514 104 K N 1.965 122.377 120.400 0.020 0.000 2.205 104 K HA 0.463 4.784 4.320 0.001 0.000 0.279 104 K C -0.231 176.377 176.600 0.014 0.000 1.027 104 K CA -0.224 56.074 56.287 0.018 0.000 0.932 104 K CB 0.849 33.361 32.500 0.020 0.000 1.032 104 K HN 0.169 nan 8.250 nan 0.000 0.466 105 K N 0.369 120.778 120.400 0.016 0.000 2.400 105 K HA 0.610 4.930 4.320 0.001 0.000 0.246 105 K C 0.279 176.890 176.600 0.018 0.000 0.995 105 K CA -0.512 55.784 56.287 0.014 0.000 0.840 105 K CB 2.003 34.511 32.500 0.014 0.000 1.293 105 K HN 0.804 nan 8.250 nan 0.000 0.445 106 G N 1.126 109.936 108.800 0.017 0.000 2.725 106 G HA2 -0.193 3.768 3.960 0.001 0.000 0.220 106 G HA3 -0.193 3.768 3.960 0.001 0.000 0.220 106 G C -2.140 172.774 174.900 0.024 0.000 1.357 106 G CA -0.546 44.566 45.100 0.020 0.000 0.866 106 G HN 0.370 nan 8.290 nan 0.000 0.548 107 P HA -0.019 nan 4.420 nan 0.000 0.219 107 P C 1.872 179.198 177.300 0.044 0.000 1.146 107 P CA 2.419 65.538 63.100 0.032 0.000 0.808 107 P CB -0.061 31.657 31.700 0.030 0.000 0.779 108 S N -2.009 113.719 115.700 0.046 0.000 2.556 108 S HA 0.329 4.800 4.470 0.001 0.000 0.216 108 S C 1.811 176.450 174.600 0.064 0.000 0.970 108 S CA 0.242 58.479 58.200 0.063 0.000 0.912 108 S CB -0.752 62.484 63.200 0.060 0.000 0.790 108 S HN 0.053 nan 8.310 nan 0.000 0.504 109 A N 2.348 125.196 122.820 0.047 0.000 1.940 109 A HA 0.055 4.375 4.320 0.001 0.000 0.219 109 A C 2.103 179.712 177.584 0.042 0.000 1.176 109 A CA 1.491 53.550 52.037 0.036 0.000 0.631 109 A CB -0.696 18.315 19.000 0.019 0.000 0.814 109 A HN 0.596 nan 8.150 nan 0.000 0.446 110 L N -1.540 119.718 121.223 0.059 0.000 2.249 110 L HA 0.040 4.380 4.340 0.001 0.000 0.207 110 L C 2.991 179.919 176.870 0.096 0.000 1.090 110 L CA 0.647 55.532 54.840 0.074 0.000 0.802 110 L CB -0.495 41.615 42.059 0.086 0.000 0.947 110 L HN 0.375 nan 8.230 nan 0.000 0.453 111 A N 0.112 123.016 122.820 0.140 0.000 1.908 111 A HA -0.197 4.124 4.320 0.001 0.000 0.218 111 A C 2.191 179.843 177.584 0.114 0.000 1.181 111 A CA 1.477 53.649 52.037 0.225 0.000 0.627 111 A CB -0.333 18.848 19.000 0.301 0.000 0.818 111 A HN 0.298 nan 8.150 nan 0.000 0.445 112 E N 0.468 120.720 120.200 0.088 0.000 2.118 112 E HA -0.118 4.232 4.350 0.001 0.000 0.195 112 E C 2.332 178.913 176.600 -0.032 0.000 0.992 112 E CA 1.410 57.830 56.400 0.034 0.000 0.804 112 E CB -0.526 29.198 29.700 0.040 0.000 0.741 112 E HN 0.606 nan 8.360 nan 0.000 0.458 113 S N 0.318 116.007 115.700 -0.019 0.000 2.383 113 S HA -0.085 4.385 4.470 0.001 0.000 0.227 113 S C 2.239 176.786 174.600 -0.089 0.000 1.026 113 S CA 0.937 59.124 58.200 -0.022 0.000 0.981 113 S CB -0.121 63.097 63.200 0.030 0.000 0.818 113 S HN 0.064 nan 8.310 nan 0.000 0.472 114 V N 2.155 121.964 119.914 -0.175 0.000 2.358 114 V HA -0.136 3.985 4.120 0.001 0.000 0.246 114 V C 2.381 178.131 176.094 -0.573 0.000 1.047 114 V CA 1.621 63.711 62.300 -0.350 0.000 1.035 114 V CB -0.566 30.990 31.823 -0.445 0.000 0.658 114 V HN 0.440 nan 8.190 nan 0.000 0.452 115 K N 0.115 120.122 120.400 -0.654 0.000 2.113 115 K HA -0.210 4.110 4.320 0.001 0.000 0.208 115 K C 2.087 178.534 176.600 -0.255 0.000 1.047 115 K CA 1.613 57.622 56.287 -0.462 0.000 0.928 115 K CB -0.259 32.158 32.500 -0.138 0.000 0.716 115 K HN 0.414 nan 8.250 nan 0.000 0.446 116 L N 0.864 121.969 121.223 -0.197 0.000 2.046 116 L HA -0.231 4.110 4.340 0.001 0.000 0.208 116 L C 2.066 178.792 176.870 -0.240 0.000 1.077 116 L CA 1.401 56.146 54.840 -0.159 0.000 0.747 116 L CB -0.404 41.594 42.059 -0.101 0.000 0.896 116 L HN 0.272 nan 8.230 nan 0.000 0.432 117 D N -0.577 119.659 120.400 -0.274 0.000 2.120 117 D HA -0.105 4.535 4.640 0.001 0.000 0.202 117 D C 2.363 178.389 176.300 -0.457 0.000 0.972 117 D CA 1.067 54.805 54.000 -0.436 0.000 0.837 117 D CB -0.145 40.569 40.800 -0.144 0.000 0.989 117 D HN 0.126 nan 8.370 nan 0.000 0.469 118 V N 2.101 121.857 119.914 -0.263 0.000 2.287 118 V HA -0.246 3.874 4.120 0.001 0.000 0.248 118 V C 1.877 177.920 176.094 -0.085 0.000 1.053 118 V CA 1.926 64.135 62.300 -0.152 0.000 1.027 118 V CB -0.518 31.073 31.823 -0.388 0.000 0.646 118 V HN 0.013 nan 8.190 nan 0.000 0.447 119 D N -0.498 119.819 120.400 -0.140 0.000 2.144 119 D HA -0.165 4.476 4.640 0.001 0.000 0.199 119 D C 2.183 178.413 176.300 -0.116 0.000 0.984 119 D CA 1.319 55.266 54.000 -0.089 0.000 0.834 119 D CB -0.200 40.555 40.800 -0.076 0.000 0.955 119 D HN 0.494 nan 8.370 nan 0.000 0.465 120 E N -0.333 119.719 120.200 -0.247 0.000 2.077 120 E HA -0.146 4.204 4.350 0.001 0.000 0.193 120 E C 1.555 178.044 176.600 -0.185 0.000 0.989 120 E CA 1.108 57.342 56.400 -0.277 0.000 0.800 120 E CB -0.275 29.157 29.700 -0.446 0.000 0.746 120 E HN 0.525 nan 8.360 nan 0.000 0.452 121 Y N -0.174 120.099 120.300 -0.045 0.000 2.544 121 Y HA -0.016 4.535 4.550 0.001 0.000 0.286 121 Y C 2.403 178.298 175.900 -0.009 0.000 1.141 121 Y CA 0.300 58.351 58.100 -0.081 0.000 1.299 121 Y CB 0.033 38.350 38.460 -0.239 0.000 1.030 121 Y HN 0.123 nan 8.280 nan 0.000 0.543 122 S N -0.090 115.695 115.700 0.140 0.000 2.447 122 S HA -0.173 4.297 4.470 0.001 0.000 0.233 122 S C 1.449 176.090 174.600 0.069 0.000 1.006 122 S CA 1.254 59.525 58.200 0.118 0.000 0.957 122 S CB -0.107 63.142 63.200 0.081 0.000 0.773 122 S HN 0.330 nan 8.310 nan 0.000 0.507 123 E N 1.033 121.262 120.200 0.048 0.000 2.447 123 E HA 0.218 4.568 4.350 0.001 0.000 0.195 123 E C 0.521 177.133 176.600 0.020 0.000 1.028 123 E CA 0.162 56.577 56.400 0.026 0.000 0.876 123 E CB 0.183 29.891 29.700 0.014 0.000 0.885 123 E HN 0.708 nan 8.360 nan 0.000 0.500 124 Q N -0.439 119.379 119.800 0.030 0.000 2.212 124 Q HA 0.331 4.672 4.340 0.001 0.000 0.238 124 Q C -0.512 175.469 176.000 -0.031 0.000 0.955 124 Q CA -0.317 55.485 55.803 -0.001 0.000 0.906 124 Q CB 1.424 30.163 28.738 0.002 0.000 1.215 124 Q HN -0.079 nan 8.270 nan 0.000 0.478 125 T N 2.200 116.712 114.554 -0.071 0.000 2.761 125 T HA 0.313 4.663 4.350 0.001 0.000 0.296 125 T C -0.362 174.221 174.700 -0.194 0.000 0.934 125 T CA -0.190 61.815 62.100 -0.159 0.000 1.091 125 T CB -0.051 68.686 68.868 -0.218 0.000 0.896 125 T HN 0.230 nan 8.240 nan 0.000 0.515 126 L N 3.966 125.076 121.223 -0.188 0.000 2.296 126 L HA 0.398 4.739 4.340 0.001 0.000 0.286 126 L C 0.267 177.034 176.870 -0.172 0.000 1.023 126 L CA -0.872 53.909 54.840 -0.098 0.000 0.812 126 L CB 1.194 43.263 42.059 0.016 0.000 1.223 126 L HN 0.704 nan 8.230 nan 0.000 0.421 127 Y N 1.380 121.674 120.300 -0.010 0.000 2.490 127 Y HA 0.049 4.599 4.550 0.001 0.000 0.285 127 Y C 1.130 177.029 175.900 -0.002 0.000 1.117 127 Y CA -0.296 57.803 58.100 -0.001 0.000 1.262 127 Y CB 0.401 38.859 38.460 -0.003 0.000 1.043 127 Y HN 0.721 nan 8.280 nan 0.000 0.553 128 C N -2.839 116.538 119.300 0.128 0.000 3.323 128 C HA 0.509 4.969 4.460 0.001 0.000 0.324 128 C C -0.779 174.254 174.990 0.072 0.000 1.428 128 C CA -1.548 57.512 59.018 0.069 0.000 1.368 128 C CB 1.170 28.936 27.740 0.043 0.000 1.731 128 C HN -0.007 nan 8.230 nan 0.000 0.455 129 D N 0.875 121.298 120.400 0.038 0.000 2.382 129 D HA 0.458 5.099 4.640 0.001 0.000 0.240 129 D C -0.604 175.740 176.300 0.073 0.000 1.146 129 D CA 0.746 54.762 54.000 0.026 0.000 0.897 129 D CB 0.521 41.285 40.800 -0.060 0.000 1.197 129 D HN 0.810 nan 8.370 nan 0.000 0.432 130 Y N -2.047 118.201 120.300 -0.087 0.000 2.524 130 Y HA 0.670 5.221 4.550 0.001 0.000 0.347 130 Y C -0.272 175.539 175.900 -0.149 0.000 1.005 130 Y CA -1.120 56.915 58.100 -0.108 0.000 1.025 130 Y CB 1.299 39.703 38.460 -0.092 0.000 1.275 130 Y HN 0.328 nan 8.280 nan 0.000 0.460 131 G N 2.606 111.252 108.800 -0.256 0.000 2.735 131 G HA2 0.717 4.677 3.960 0.001 0.000 0.301 131 G HA3 0.717 4.677 3.960 0.001 0.000 0.301 131 G C -1.951 172.874 174.900 -0.126 0.000 1.279 131 G CA -1.294 43.581 45.100 -0.375 0.000 1.019 131 G HN 0.756 nan 8.290 nan 0.000 0.497 132 L N 0.409 121.577 121.223 -0.092 0.000 2.408 132 L HA 0.419 4.759 4.340 0.001 0.000 0.268 132 L C -0.482 176.205 176.870 -0.306 0.000 0.986 132 L CA -1.099 53.671 54.840 -0.115 0.000 0.820 132 L CB 2.344 44.496 42.059 0.154 0.000 1.303 132 L HN 0.470 nan 8.230 nan 0.000 0.411 133 H N 2.288 121.190 119.070 -0.280 0.000 2.505 133 H HA 0.401 4.957 4.556 0.001 0.000 0.355 133 H C -0.729 174.629 175.328 0.051 0.000 1.179 133 H CA -0.596 55.325 56.048 -0.212 0.000 1.343 133 H CB 2.366 31.805 29.762 -0.539 0.000 1.501 133 H HN 0.230 nan 8.280 nan 0.000 0.569 134 L N 2.280 123.686 121.223 0.306 0.000 2.307 134 L HA 0.343 4.684 4.340 0.001 0.000 0.284 134 L C -0.516 176.581 176.870 0.379 0.000 1.023 134 L CA -0.236 54.793 54.840 0.315 0.000 0.810 134 L CB 0.570 42.801 42.059 0.287 0.000 1.231 134 L HN 0.443 nan 8.230 nan 0.000 0.423 135 I N 5.655 126.469 120.570 0.406 0.000 2.315 135 I HA 0.242 4.412 4.170 0.001 0.000 0.291 135 I C -0.900 175.438 176.117 0.368 0.000 1.006 135 I CA -0.563 61.005 61.300 0.446 0.000 1.265 135 I CB 1.332 39.648 38.000 0.526 0.000 1.387 135 I HN 0.401 nan 8.210 nan 0.000 0.475 136 L N 7.713 129.138 121.223 0.338 0.000 2.313 136 L HA 0.366 4.707 4.340 0.001 0.000 0.283 136 L C -0.041 177.014 176.870 0.309 0.000 1.013 136 L CA 0.086 55.050 54.840 0.206 0.000 0.816 136 L CB 1.188 43.335 42.059 0.147 0.000 1.236 136 L HN 0.586 nan 8.230 nan 0.000 0.419 137 F N 0.128 120.177 119.950 0.164 0.000 2.925 137 F HA 0.416 4.944 4.527 0.001 0.000 0.355 137 F C 0.204 176.069 175.800 0.108 0.000 1.073 137 F CA -0.486 57.601 58.000 0.144 0.000 1.127 137 F CB 0.115 39.184 39.000 0.114 0.000 1.123 137 F HN 0.378 nan 8.300 nan 0.000 0.551 138 Q N 2.825 122.439 119.800 -0.310 0.000 2.363 138 Q HA 0.457 4.797 4.340 0.001 0.000 0.265 138 Q C -1.364 174.593 176.000 -0.071 0.000 1.032 138 Q CA -0.512 55.199 55.803 -0.153 0.000 0.746 138 Q CB 1.522 30.102 28.738 -0.264 0.000 1.237 138 Q HN 0.231 nan 8.270 nan 0.000 0.475 139 I N 3.038 123.620 120.570 0.020 0.000 2.404 139 I HA 0.332 4.503 4.170 0.001 0.000 0.293 139 I C 0.341 176.490 176.117 0.054 0.000 0.992 139 I CA -0.798 60.525 61.300 0.039 0.000 1.149 139 I CB 1.489 39.534 38.000 0.076 0.000 1.315 139 I HN 0.508 nan 8.210 nan 0.000 0.446 140 E N 5.733 125.957 120.200 0.041 0.000 2.383 140 E HA 0.311 4.661 4.350 0.001 0.000 0.264 140 E C -0.415 176.235 176.600 0.083 0.000 1.050 140 E CA -0.054 56.375 56.400 0.047 0.000 0.896 140 E CB 1.305 31.023 29.700 0.030 0.000 0.982 140 E HN 0.446 nan 8.360 nan 0.000 0.424 141 K N 1.865 122.317 120.400 0.088 0.000 2.477 141 K HA 0.479 4.799 4.320 0.001 0.000 0.255 141 K C -2.382 174.268 176.600 0.083 0.000 0.952 141 K CA -1.731 54.637 56.287 0.136 0.000 0.826 141 K CB 1.363 33.938 32.500 0.125 0.000 1.331 141 K HN 0.225 nan 8.250 nan 0.000 0.437 142 P HA 0.061 nan 4.420 nan 0.000 0.271 142 P C 0.490 177.882 177.300 0.153 0.000 1.244 142 P CA -0.274 62.941 63.100 0.193 0.000 0.793 142 P CB 0.744 32.521 31.700 0.128 0.000 0.984 143 S N -0.190 115.595 115.700 0.141 0.000 2.368 143 S HA -0.111 4.359 4.470 0.001 0.000 0.224 143 S C 1.779 176.321 174.600 -0.096 0.000 1.029 143 S CA 1.325 59.482 58.200 -0.072 0.000 0.988 143 S CB -0.538 62.468 63.200 -0.323 0.000 0.838 143 S HN 0.227 nan 8.310 nan 0.000 0.462 144 V N 2.398 122.268 119.914 -0.073 0.000 2.295 144 V HA -0.178 3.942 4.120 0.001 0.000 0.246 144 V C 2.360 178.431 176.094 -0.039 0.000 1.049 144 V CA 2.251 64.504 62.300 -0.079 0.000 1.024 144 V CB -0.842 30.957 31.823 -0.041 0.000 0.648 144 V HN 0.606 nan 8.190 nan 0.000 0.447 145 E N 1.001 121.197 120.200 -0.006 0.000 2.110 145 E HA -0.179 4.171 4.350 0.001 0.000 0.193 145 E C 2.041 178.644 176.600 0.006 0.000 0.988 145 E CA 1.395 57.798 56.400 0.006 0.000 0.804 145 E CB -0.347 29.364 29.700 0.018 0.000 0.745 145 E HN 0.598 nan 8.360 nan 0.000 0.458 146 A N 1.206 124.028 122.820 0.003 0.000 2.251 146 A HA 0.028 4.348 4.320 0.001 0.000 0.209 146 A C 1.875 179.460 177.584 0.001 0.000 1.187 146 A CA 0.013 52.055 52.037 0.007 0.000 0.823 146 A CB -0.106 18.905 19.000 0.018 0.000 0.846 146 A HN 0.037 nan 8.150 nan 0.000 0.486 147 R N -0.106 120.385 120.500 -0.015 0.000 2.070 147 R HA -0.125 4.215 4.340 0.001 0.000 0.232 147 R C 1.974 178.297 176.300 0.039 0.000 1.138 147 R CA 1.477 57.576 56.100 -0.002 0.000 0.936 147 R CB -0.428 29.840 30.300 -0.053 0.000 0.839 147 R HN 0.619 nan 8.270 nan 0.000 0.429 148 E N 0.785 121.007 120.200 0.036 0.000 2.118 148 E HA -0.216 4.134 4.350 0.001 0.000 0.195 148 E C 2.017 178.632 176.600 0.025 0.000 0.992 148 E CA 1.019 57.441 56.400 0.038 0.000 0.804 148 E CB 0.013 29.733 29.700 0.034 0.000 0.741 148 E HN 0.047 nan 8.360 nan 0.000 0.458 149 L N 0.745 121.979 121.223 0.020 0.000 1.994 149 L HA -0.170 4.171 4.340 0.001 0.000 0.208 149 L C 2.365 179.240 176.870 0.009 0.000 1.071 149 L CA 1.327 56.176 54.840 0.015 0.000 0.745 149 L CB -0.714 41.354 42.059 0.014 0.000 0.892 149 L HN 0.183 nan 8.230 nan 0.000 0.431 150 L N -0.283 120.944 121.223 0.007 0.000 2.083 150 L HA -0.219 4.121 4.340 0.001 0.000 0.209 150 L C 2.156 179.007 176.870 -0.032 0.000 1.083 150 L CA 2.208 57.044 54.840 -0.007 0.000 0.752 150 L CB -0.909 41.151 42.059 0.002 0.000 0.899 150 L HN 0.515 nan 8.230 nan 0.000 0.433 151 D N -1.331 119.059 120.400 -0.016 0.000 2.117 151 D HA -0.165 4.476 4.640 0.001 0.000 0.198 151 D C 2.130 178.407 176.300 -0.040 0.000 0.982 151 D CA 1.405 55.376 54.000 -0.047 0.000 0.828 151 D CB -0.069 40.722 40.800 -0.014 0.000 0.967 151 D HN 0.178 nan 8.370 nan 0.000 0.464 152 V N 0.240 120.150 119.914 -0.007 0.000 2.407 152 V HA -0.233 3.887 4.120 0.001 0.000 0.248 152 V C 2.462 178.569 176.094 0.022 0.000 1.055 152 V CA 1.858 64.165 62.300 0.012 0.000 1.049 152 V CB -0.477 31.357 31.823 0.019 0.000 0.662 152 V HN 0.310 nan 8.190 nan 0.000 0.455 153 Q N -0.809 118.998 119.800 0.011 0.000 2.123 153 Q HA -0.067 4.273 4.340 0.001 0.000 0.199 153 Q C 2.241 178.264 176.000 0.038 0.000 0.966 153 Q CA 1.235 57.055 55.803 0.028 0.000 0.845 153 Q CB -0.102 28.647 28.738 0.018 0.000 0.907 153 Q HN 0.552 nan 8.270 nan 0.000 0.439 154 L N 0.237 121.435 121.223 -0.042 0.000 2.109 154 L HA -0.185 4.155 4.340 0.001 0.000 0.207 154 L C 2.373 179.311 176.870 0.113 0.000 1.086 154 L CA 1.046 55.816 54.840 -0.117 0.000 0.760 154 L CB -0.369 41.326 42.059 -0.605 0.000 0.910 154 L HN 0.253 nan 8.230 nan 0.000 0.437 155 Q N 0.004 119.855 119.800 0.084 0.000 2.096 155 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 155 Q C 2.444 178.581 176.000 0.229 0.000 0.982 155 Q CA 1.769 57.684 55.803 0.187 0.000 0.850 155 Q CB -0.268 28.531 28.738 0.102 0.000 0.901 155 Q HN 0.575 nan 8.270 nan 0.000 0.422 156 A N 0.823 123.738 122.820 0.159 0.000 1.930 156 A HA -0.047 4.273 4.320 0.001 0.000 0.217 156 A C 2.255 179.957 177.584 0.196 0.000 1.175 156 A CA 1.408 53.530 52.037 0.140 0.000 0.627 156 A CB -0.621 18.441 19.000 0.104 0.000 0.815 156 A HN 0.392 nan 8.150 nan 0.000 0.443 157 A N -1.561 121.417 122.820 0.263 0.000 1.930 157 A HA -0.057 4.263 4.320 0.001 0.000 0.217 157 A C 2.119 179.930 177.584 0.378 0.000 1.175 157 A CA 1.602 53.844 52.037 0.342 0.000 0.627 157 A CB -0.699 18.507 19.000 0.344 0.000 0.815 157 A HN 0.697 nan 8.150 nan 0.000 0.443 158 Y N 1.346 121.827 120.300 0.302 0.000 2.153 158 Y HA -0.155 4.396 4.550 0.001 0.000 0.289 158 Y C 2.182 178.154 175.900 0.121 0.000 1.127 158 Y CA 1.968 60.197 58.100 0.215 0.000 1.131 158 Y CB -0.265 38.359 38.460 0.272 0.000 0.995 158 Y HN 0.305 nan 8.280 nan 0.000 0.505 159 N N 0.477 119.193 118.700 0.025 0.000 2.142 159 N HA -0.166 4.574 4.740 0.001 0.000 0.186 159 N C 1.332 176.731 175.510 -0.184 0.000 1.023 159 N CA 1.680 54.659 53.050 -0.119 0.000 0.852 159 N CB -0.415 38.085 38.487 0.022 0.000 0.998 159 N HN 0.487 nan 8.380 nan 0.000 0.424 160 D N -0.885 119.427 120.400 -0.147 0.000 2.162 160 D HA -0.027 4.614 4.640 0.001 0.000 0.203 160 D C 0.785 176.733 176.300 -0.587 0.000 0.967 160 D CA 0.997 54.769 54.000 -0.381 0.000 0.840 160 D CB 0.097 40.663 40.800 -0.391 0.000 0.972 160 D HN 0.389 nan 8.370 nan 0.000 0.482 161 Y N -1.085 119.211 120.300 -0.007 0.000 2.610 161 Y HA 0.292 4.843 4.550 0.001 0.000 0.254 161 Y C 1.283 177.231 175.900 0.080 0.000 1.110 161 Y CA -0.088 58.057 58.100 0.075 0.000 1.238 161 Y CB 1.279 39.783 38.460 0.074 0.000 1.322 161 Y HN -0.071 nan 8.280 nan 0.000 0.547 162 G N 1.557 110.346 108.800 -0.018 0.000 2.273 162 G HA2 -0.264 3.697 3.960 0.001 0.000 0.280 162 G HA3 -0.264 3.697 3.960 0.001 0.000 0.280 162 G C -0.337 174.606 174.900 0.071 0.000 1.047 162 G CA 0.327 45.346 45.100 -0.136 0.000 0.869 162 G HN 0.131 nan 8.290 nan 0.000 0.502 163 V N 0.913 120.937 119.914 0.184 0.000 2.406 163 V HA 0.551 4.672 4.120 0.001 0.000 0.272 163 V C 1.115 177.182 176.094 -0.045 0.000 1.043 163 V CA 0.625 63.007 62.300 0.137 0.000 0.915 163 V CB 1.557 33.516 31.823 0.227 0.000 0.988 163 V HN 0.934 nan 8.190 nan 0.000 0.466 164 S N 1.476 116.994 115.700 -0.304 0.000 2.846 164 S HA 0.282 4.752 4.470 0.001 0.000 0.249 164 S C 0.190 174.352 174.600 -0.730 0.000 1.028 164 S CA -0.112 57.513 58.200 -0.958 0.000 1.043 164 S CB 0.331 63.259 63.200 -0.454 0.000 0.990 164 S HN 0.761 nan 8.310 nan 0.000 0.564 165 S N 0.126 115.712 115.700 -0.190 0.000 2.541 165 S HA 0.872 5.342 4.470 0.001 0.000 0.280 165 S C -0.650 174.156 174.600 0.344 0.000 1.112 165 S CA -0.665 57.645 58.200 0.183 0.000 0.925 165 S CB 1.802 65.223 63.200 0.367 0.000 1.067 165 S HN 0.149 nan 8.310 nan 0.000 0.479 169 F N 1.633 121.685 119.950 0.170 0.000 2.495 169 F HA 0.554 5.081 4.527 0.001 0.000 0.327 169 F C 0.737 176.620 175.800 0.137 0.000 1.103 169 F CA -0.539 57.544 58.000 0.138 0.000 0.949 169 F CB 1.594 40.625 39.000 0.052 0.000 1.142 169 F HN 0.538 nan 8.300 nan 0.000 0.457 170 M N 1.006 120.790 119.600 0.307 0.000 2.383 170 M HA 0.165 4.645 4.480 0.001 0.000 0.247 170 M C 0.198 176.619 176.300 0.202 0.000 1.117 170 M CA 0.301 55.743 55.300 0.237 0.000 0.995 170 M CB 0.565 33.299 32.600 0.222 0.000 1.480 170 M HN 0.657 nan 8.290 nan 0.000 0.485 171 T N -1.243 113.432 114.554 0.202 0.000 2.778 171 T HA 0.476 4.826 4.350 0.001 0.000 0.293 171 T C -1.880 172.907 174.700 0.144 0.000 1.144 171 T CA -0.198 61.986 62.100 0.140 0.000 1.010 171 T CB 1.049 69.995 68.868 0.129 0.000 1.325 171 T HN 0.211 nan 8.240 nan 0.000 0.515 172 Y N 0.604 120.873 120.300 -0.050 0.000 2.572 172 Y HA -0.089 4.461 4.550 0.001 0.000 0.025 172 Y C -2.740 173.093 175.900 -0.111 0.000 1.771 172 Y CA -0.632 57.401 58.100 -0.113 0.000 1.373 172 Y CB -0.740 37.584 38.460 -0.227 0.000 2.022 172 Y HN 0.527 nan 8.280 nan 0.000 0.264 173 P HA 0.301 nan 4.420 nan 0.000 0.263 173 P C 0.710 177.846 177.300 -0.273 0.000 1.195 173 P CA 2.224 65.084 63.100 -0.401 0.000 0.762 173 P CB 0.514 31.928 31.700 -0.477 0.000 0.799 174 G N 2.334 111.063 108.800 -0.119 0.000 2.213 174 G HA2 -0.265 3.696 3.960 0.001 0.000 0.236 174 G HA3 -0.265 3.696 3.960 0.001 0.000 0.236 174 G C 0.547 175.358 174.900 -0.148 0.000 0.991 174 G CA 0.194 45.230 45.100 -0.106 0.000 0.629 174 G HN 0.486 nan 8.290 nan 0.000 0.517 175 L N -0.003 121.173 121.223 -0.078 0.000 2.624 175 L HA 0.365 4.706 4.340 0.001 0.000 0.222 175 L C 1.410 178.362 176.870 0.137 0.000 1.046 175 L CA 0.269 55.061 54.840 -0.080 0.000 0.872 175 L CB 0.031 41.816 42.059 -0.457 0.000 1.190 175 L HN 0.339 nan 8.230 nan 0.000 0.487 176 Q N 2.625 122.496 119.800 0.119 0.000 2.283 176 Q HA 0.111 4.452 4.340 0.001 0.000 0.301 176 Q C -0.732 175.375 176.000 0.179 0.000 1.063 176 Q CA 0.407 56.311 55.803 0.168 0.000 0.952 176 Q CB 0.491 29.294 28.738 0.109 0.000 1.166 176 Q HN 0.378 nan 8.270 nan 0.000 0.381 177 I N 0.392 121.082 120.570 0.200 0.000 2.689 177 I HA 0.499 4.669 4.170 0.001 0.000 0.299 177 I C -0.045 176.166 176.117 0.157 0.000 1.059 177 I CA -1.146 60.262 61.300 0.180 0.000 1.055 177 I CB 2.006 40.125 38.000 0.199 0.000 1.243 177 I HN 0.621 nan 8.210 nan 0.000 0.425 178 S N 1.871 117.658 115.700 0.145 0.000 2.580 178 S HA 0.069 4.540 4.470 0.001 0.000 0.266 178 S C 0.486 175.179 174.600 0.156 0.000 1.354 178 S CA -0.062 58.222 58.200 0.140 0.000 1.008 178 S CB 0.659 63.943 63.200 0.139 0.000 0.898 178 S HN 0.728 nan 8.310 nan 0.000 0.555 179 D N 0.281 120.767 120.400 0.145 0.000 2.144 179 D HA -0.106 4.534 4.640 0.001 0.000 0.199 179 D C 1.476 177.864 176.300 0.146 0.000 0.984 179 D CA 1.542 55.621 54.000 0.132 0.000 0.834 179 D CB -0.599 40.267 40.800 0.109 0.000 0.955 179 D HN 0.772 nan 8.370 nan 0.000 0.465 180 Y N 1.931 122.256 120.300 0.041 0.000 2.114 180 Y HA -0.259 4.291 4.550 0.001 0.000 0.282 180 Y C 1.771 177.695 175.900 0.040 0.000 1.165 180 Y CA 1.872 59.990 58.100 0.029 0.000 1.148 180 Y CB 0.016 38.487 38.460 0.018 0.000 0.972 180 Y HN -0.142 nan 8.280 nan 0.000 0.504 181 D N 0.141 120.689 120.400 0.246 0.000 2.117 181 D HA -0.172 4.469 4.640 0.001 0.000 0.198 181 D C 2.304 178.654 176.300 0.083 0.000 0.982 181 D CA 1.704 55.798 54.000 0.156 0.000 0.828 181 D CB -0.326 40.586 40.800 0.187 0.000 0.967 181 D HN 0.469 nan 8.370 nan 0.000 0.464 182 I N 0.658 121.288 120.570 0.099 0.000 2.163 182 I HA -0.295 3.875 4.170 0.001 0.000 0.243 182 I C 2.513 178.667 176.117 0.061 0.000 1.085 182 I CA 0.980 62.333 61.300 0.088 0.000 1.347 182 I CB -0.228 37.832 38.000 0.101 0.000 1.044 182 I HN -0.034 nan 8.210 nan 0.000 0.408 183 M N -0.112 119.504 119.600 0.026 0.000 2.080 183 M HA -0.209 4.272 4.480 0.001 0.000 0.260 183 M C 2.540 178.856 176.300 0.026 0.000 1.068 183 M CA 1.729 57.039 55.300 0.015 0.000 1.109 183 M CB -0.547 32.018 32.600 -0.058 0.000 1.342 183 M HN 0.134 nan 8.290 nan 0.000 0.405 184 S N 0.756 116.415 115.700 -0.069 0.000 2.372 184 S HA -0.206 4.264 4.470 0.001 0.000 0.227 184 S C 2.117 176.761 174.600 0.074 0.000 1.044 184 S CA 1.649 59.825 58.200 -0.040 0.000 1.050 184 S CB -0.534 62.617 63.200 -0.081 0.000 0.901 184 S HN 0.596 nan 8.310 nan 0.000 0.447 185 A N 1.075 123.936 122.820 0.067 0.000 1.898 185 A HA -0.009 4.312 4.320 0.001 0.000 0.216 185 A C 2.160 179.799 177.584 0.092 0.000 1.181 185 A CA 1.454 53.535 52.037 0.073 0.000 0.620 185 A CB -0.595 18.448 19.000 0.072 0.000 0.819 185 A HN 0.475 nan 8.150 nan 0.000 0.442 186 M N -2.276 117.390 119.600 0.111 0.000 2.213 186 M HA -0.153 4.328 4.480 0.001 0.000 0.263 186 M C 2.143 178.543 176.300 0.167 0.000 1.062 186 M CA 1.771 57.142 55.300 0.118 0.000 1.105 186 M CB -0.392 32.276 32.600 0.114 0.000 1.385 186 M HN 0.640 nan 8.290 nan 0.000 0.417 187 Y N 0.496 120.857 120.300 0.103 0.000 2.181 187 Y HA -0.254 4.296 4.550 0.001 0.000 0.288 187 Y C 2.325 178.284 175.900 0.099 0.000 1.146 187 Y CA 1.877 60.075 58.100 0.162 0.000 1.164 187 Y CB -0.153 38.402 38.460 0.158 0.000 0.982 187 Y HN 0.181 nan 8.280 nan 0.000 0.515 188 A N -0.714 122.226 122.820 0.200 0.000 1.897 188 A HA -0.128 4.192 4.320 0.001 0.000 0.215 188 A C 2.267 179.780 177.584 -0.117 0.000 1.181 188 A CA 1.989 54.042 52.037 0.027 0.000 0.620 188 A CB -1.402 17.601 19.000 0.004 0.000 0.821 188 A HN 0.580 nan 8.150 nan 0.000 0.443 189 T N -2.019 112.494 114.554 -0.069 0.000 2.777 189 T HA -0.158 4.192 4.350 0.001 0.000 0.266 189 T C 2.032 176.739 174.700 0.011 0.000 1.040 189 T CA 1.264 63.330 62.100 -0.056 0.000 1.141 189 T CB -0.398 68.506 68.868 0.059 0.000 0.868 189 T HN 0.454 nan 8.240 nan 0.000 0.444 190 R N 1.427 121.935 120.500 0.014 0.000 2.083 190 R HA -0.110 4.230 4.340 0.001 0.000 0.237 190 R C 2.652 178.940 176.300 -0.021 0.000 1.137 190 R CA 1.808 57.923 56.100 0.026 0.000 0.951 190 R CB -0.347 29.992 30.300 0.065 0.000 0.851 190 R HN 0.468 nan 8.270 nan 0.000 0.434 191 K N -0.052 120.257 120.400 -0.152 0.000 2.152 191 K HA -0.111 4.210 4.320 0.001 0.000 0.206 191 K C 1.084 177.531 176.600 -0.256 0.000 1.048 191 K CA 1.594 57.627 56.287 -0.424 0.000 0.933 191 K CB 0.024 32.075 32.500 -0.749 0.000 0.721 191 K HN 0.285 nan 8.250 nan 0.000 0.447 192 N N -0.436 118.177 118.700 -0.145 0.000 2.280 192 N HA 0.018 4.759 4.740 0.001 0.000 0.192 192 N C 0.450 176.020 175.510 0.100 0.000 1.109 192 N CA 0.845 53.870 53.050 -0.041 0.000 0.855 192 N CB 1.113 39.530 38.487 -0.118 0.000 0.974 192 N HN 0.401 nan 8.380 nan 0.000 0.482 193 G N 1.331 110.171 108.800 0.067 0.000 2.203 193 G HA2 -0.306 3.655 3.960 0.001 0.000 0.263 193 G HA3 -0.306 3.655 3.960 0.001 0.000 0.263 193 G C 0.067 175.034 174.900 0.112 0.000 1.012 193 G CA -0.075 45.059 45.100 0.057 0.000 0.749 193 G HN 0.335 nan 8.290 nan 0.000 0.512 194 F N 0.643 120.549 119.950 -0.073 0.000 2.496 194 F HA 0.331 4.859 4.527 0.001 0.000 0.344 194 F C 1.537 177.334 175.800 -0.004 0.000 1.155 194 F CA 0.322 58.305 58.000 -0.029 0.000 1.302 194 F CB 0.733 39.736 39.000 0.006 0.000 1.159 194 F HN 0.001 nan 8.300 nan 0.000 0.595 195 T N 1.913 116.527 114.554 0.100 0.000 2.761 195 T HA 0.168 4.518 4.350 0.001 0.000 0.296 195 T C -0.164 174.628 174.700 0.155 0.000 0.934 195 T CA -0.403 61.747 62.100 0.083 0.000 1.091 195 T CB 0.376 69.280 68.868 0.059 0.000 0.896 195 T HN 0.442 nan 8.240 nan 0.000 0.515 196 T N 5.585 120.198 114.554 0.098 0.000 2.749 196 T HA 0.524 4.874 4.350 0.001 0.000 0.287 196 T C 0.034 174.737 174.700 0.005 0.000 0.970 196 T CA -0.600 61.546 62.100 0.077 0.000 0.980 196 T CB 0.456 69.351 68.868 0.044 0.000 0.924 196 T HN 0.425 nan 8.240 nan 0.000 0.456 197 M N 3.717 123.329 119.600 0.020 0.000 2.364 197 M HA 0.552 5.032 4.480 0.001 0.000 0.334 197 M C -0.917 175.339 176.300 -0.073 0.000 1.107 197 M CA -0.591 54.689 55.300 -0.034 0.000 0.988 197 M CB 1.857 34.465 32.600 0.014 0.000 1.673 197 M HN 0.310 nan 8.290 nan 0.000 0.441 198 L N 1.586 122.727 121.223 -0.137 0.000 2.386 198 L HA 0.447 4.787 4.340 0.001 0.000 0.271 198 L C -0.782 176.117 176.870 0.048 0.000 0.993 198 L CA -0.723 54.085 54.840 -0.053 0.000 0.819 198 L CB 1.997 44.025 42.059 -0.052 0.000 1.294 198 L HN 0.705 nan 8.230 nan 0.000 0.414 199 H N 3.124 122.145 119.070 -0.082 0.000 2.761 199 H HA 0.501 5.058 4.556 0.001 0.000 0.284 199 H C -0.279 175.159 175.328 0.183 0.000 1.105 199 H CA -0.589 55.486 56.048 0.045 0.000 1.352 199 H CB 1.056 30.775 29.762 -0.072 0.000 1.423 199 H HN 0.654 nan 8.280 nan 0.000 0.464 200 A N 5.796 128.836 122.820 0.368 0.000 2.582 200 A HA 0.276 4.596 4.320 0.001 0.000 0.336 200 A C -0.406 177.330 177.584 0.254 0.000 1.445 200 A CA -0.533 51.695 52.037 0.318 0.000 0.997 200 A CB 0.064 19.228 19.000 0.273 0.000 1.148 200 A HN 0.867 nan 8.150 nan 0.000 0.514 201 E N 1.252 121.649 120.200 0.330 0.000 2.293 201 E HA 0.158 4.509 4.350 0.001 0.000 0.270 201 E C -1.005 175.697 176.600 0.170 0.000 0.879 201 E CA -1.017 55.512 56.400 0.216 0.000 0.756 201 E CB 1.682 31.540 29.700 0.262 0.000 1.208 201 E HN 0.577 nan 8.360 nan 0.000 0.428 202 N N 1.652 120.416 118.700 0.108 0.000 2.406 202 N HA 0.015 4.755 4.740 0.001 0.000 0.265 202 N C 0.801 176.367 175.510 0.093 0.000 1.203 202 N CA 0.253 53.357 53.050 0.090 0.000 0.945 202 N CB 1.124 39.642 38.487 0.053 0.000 1.165 202 N HN 0.757 nan 8.380 nan 0.000 0.485 203 G N 3.206 112.067 108.800 0.102 0.000 2.422 203 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 203 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 203 G C 1.024 175.969 174.900 0.075 0.000 1.146 203 G CA 0.476 45.629 45.100 0.089 0.000 0.769 203 G HN 0.532 nan 8.290 nan 0.000 0.547 204 D N 0.224 120.668 120.400 0.073 0.000 2.117 204 D HA -0.040 4.601 4.640 0.001 0.000 0.197 204 D C 2.651 179.016 176.300 0.109 0.000 0.987 204 D CA 0.750 54.799 54.000 0.081 0.000 0.829 204 D CB -0.178 40.659 40.800 0.062 0.000 0.961 204 D HN 0.291 nan 8.370 nan 0.000 0.460 205 M N -0.266 119.381 119.600 0.079 0.000 2.132 205 M HA -0.122 4.359 4.480 0.001 0.000 0.263 205 M C 2.186 178.568 176.300 0.135 0.000 1.065 205 M CA 0.801 56.149 55.300 0.080 0.000 1.122 205 M CB -0.121 32.495 32.600 0.027 0.000 1.365 205 M HN -0.073 nan 8.290 nan 0.000 0.411 206 V N 0.749 120.727 119.914 0.107 0.000 2.261 206 V HA -0.310 3.810 4.120 0.001 0.000 0.246 206 V C 2.360 178.526 176.094 0.119 0.000 1.047 206 V CA 2.088 64.452 62.300 0.107 0.000 1.015 206 V CB -0.800 31.079 31.823 0.093 0.000 0.642 206 V HN 0.474 nan 8.190 nan 0.000 0.446 207 K N -1.221 119.237 120.400 0.097 0.000 2.020 207 K HA -0.293 4.028 4.320 0.001 0.000 0.212 207 K C 2.042 178.700 176.600 0.097 0.000 1.050 207 K CA 2.418 58.740 56.287 0.059 0.000 0.929 207 K CB -0.382 32.140 32.500 0.037 0.000 0.714 207 K HN 0.549 nan 8.250 nan 0.000 0.443 208 W N 0.642 121.934 121.300 -0.013 0.000 2.355 208 W HA -0.229 4.431 4.660 0.001 0.000 0.309 208 W C 2.180 178.698 176.519 -0.003 0.000 1.206 208 W CA 1.623 58.961 57.345 -0.011 0.000 1.284 208 W CB -0.169 29.287 29.460 -0.007 0.000 1.145 208 W HN 0.152 nan 8.180 nan 0.000 0.502 209 M N 0.216 120.082 119.600 0.444 0.000 2.229 209 M HA -0.104 4.377 4.480 0.001 0.000 0.264 209 M C 1.776 178.164 176.300 0.146 0.000 1.063 209 M CA 1.676 57.172 55.300 0.327 0.000 1.114 209 M CB -0.849 31.910 32.600 0.264 0.000 1.387 209 M HN 0.093 nan 8.290 nan 0.000 0.420 210 I N -0.462 120.182 120.570 0.122 0.000 2.179 210 I HA -0.309 3.861 4.170 0.001 0.000 0.242 210 I C 2.034 178.114 176.117 -0.062 0.000 1.088 210 I CA 1.461 62.822 61.300 0.101 0.000 1.357 210 I CB -0.479 37.532 38.000 0.018 0.000 1.051 210 I HN 0.330 nan 8.210 nan 0.000 0.409 211 E N 0.763 120.871 120.200 -0.154 0.000 2.110 211 E HA -0.208 4.143 4.350 0.001 0.000 0.193 211 E C 2.316 178.746 176.600 -0.284 0.000 0.988 211 E CA 1.275 57.526 56.400 -0.247 0.000 0.804 211 E CB -0.172 29.337 29.700 -0.318 0.000 0.745 211 E HN 0.517 nan 8.360 nan 0.000 0.458 212 A N 0.836 123.451 122.820 -0.343 0.000 1.902 212 A HA -0.157 4.163 4.320 0.001 0.000 0.217 212 A C 2.146 179.652 177.584 -0.130 0.000 1.181 212 A CA 1.054 52.907 52.037 -0.306 0.000 0.623 212 A CB -0.554 18.279 19.000 -0.279 0.000 0.818 212 A HN 0.136 nan 8.150 nan 0.000 0.443 213 L N -0.941 120.252 121.223 -0.051 0.000 2.027 213 L HA -0.178 4.162 4.340 0.001 0.000 0.206 213 L C 2.581 179.409 176.870 -0.070 0.000 1.074 213 L CA 1.603 56.425 54.840 -0.030 0.000 0.745 213 L CB -0.640 41.474 42.059 0.092 0.000 0.898 213 L HN 0.438 nan 8.230 nan 0.000 0.433 214 E N 0.047 120.199 120.200 -0.079 0.000 2.110 214 E HA -0.287 4.063 4.350 0.001 0.000 0.193 214 E C 1.976 178.511 176.600 -0.107 0.000 0.988 214 E CA 1.350 57.682 56.400 -0.114 0.000 0.804 214 E CB -0.019 29.579 29.700 -0.171 0.000 0.745 214 E HN 0.374 nan 8.360 nan 0.000 0.458 215 E N 1.226 121.353 120.200 -0.121 0.000 2.204 215 E HA -0.210 4.140 4.350 0.001 0.000 0.195 215 E C 1.557 178.106 176.600 -0.084 0.000 0.990 215 E CA 1.321 57.656 56.400 -0.108 0.000 0.821 215 E CB 0.004 29.624 29.700 -0.135 0.000 0.750 215 E HN 0.242 nan 8.360 nan 0.000 0.477 216 Q N -0.957 118.790 119.800 -0.088 0.000 2.360 216 Q HA 0.171 4.512 4.340 0.001 0.000 0.202 216 Q C 0.726 176.677 176.000 -0.081 0.000 0.915 216 Q CA 0.379 56.135 55.803 -0.077 0.000 0.943 216 Q CB 0.542 29.231 28.738 -0.081 0.000 1.064 216 Q HN 0.478 nan 8.270 nan 0.000 0.511 217 G N 1.288 110.039 108.800 -0.081 0.000 2.147 217 G HA2 -0.259 3.702 3.960 0.001 0.000 0.244 217 G HA3 -0.259 3.702 3.960 0.001 0.000 0.244 217 G C 0.049 174.894 174.900 -0.093 0.000 1.005 217 G CA -0.138 44.925 45.100 -0.063 0.000 0.713 217 G HN 0.311 nan 8.290 nan 0.000 0.515 218 L N 1.930 123.038 121.223 -0.192 0.000 2.422 218 L HA 0.348 4.689 4.340 0.001 0.000 0.256 218 L C 1.679 178.466 176.870 -0.139 0.000 1.202 218 L CA 0.394 54.948 54.840 -0.476 0.000 1.119 218 L CB 0.081 41.562 42.059 -0.963 0.000 1.383 218 L HN 0.380 nan 8.230 nan 0.000 0.411 219 T N -4.544 110.085 114.554 0.124 0.000 2.971 219 T HA 0.098 4.448 4.350 0.001 0.000 0.252 219 T C 0.621 175.624 174.700 0.506 0.000 1.022 219 T CA -0.477 61.810 62.100 0.313 0.000 0.980 219 T CB 0.221 69.151 68.868 0.104 0.000 1.044 219 T HN 0.274 nan 8.240 nan 0.000 0.501 220 D N 1.781 122.478 120.400 0.496 0.000 2.443 220 D HA 0.223 4.863 4.640 0.001 0.000 0.234 220 D C 1.568 178.109 176.300 0.402 0.000 1.172 220 D CA 0.573 54.837 54.000 0.440 0.000 0.878 220 D CB 1.046 42.092 40.800 0.411 0.000 1.204 220 D HN 0.305 nan 8.370 nan 0.000 0.453 221 A N 2.302 125.270 122.820 0.246 0.000 1.958 221 A HA -0.285 4.036 4.320 0.001 0.000 0.221 221 A C 1.975 179.584 177.584 0.041 0.000 1.178 221 A CA 1.490 53.596 52.037 0.115 0.000 0.642 221 A CB -0.928 18.052 19.000 -0.034 0.000 0.816 221 A HN 0.745 nan 8.150 nan 0.000 0.453 222 Y N -0.733 119.504 120.300 -0.105 0.000 2.256 222 Y HA -0.263 4.288 4.550 0.001 0.000 0.288 222 Y C 1.789 177.453 175.900 -0.394 0.000 1.155 222 Y CA 1.774 59.718 58.100 -0.260 0.000 1.203 222 Y CB -0.509 37.728 38.460 -0.372 0.000 0.980 222 Y HN 0.434 nan 8.280 nan 0.000 0.530 223 Y N -1.296 118.796 120.300 -0.347 0.000 2.632 223 Y HA -0.112 4.439 4.550 0.001 0.000 0.301 223 Y C 2.394 177.591 175.900 -1.171 0.000 1.172 223 Y CA 0.987 58.709 58.100 -0.629 0.000 1.328 223 Y CB -0.515 37.762 38.460 -0.304 0.000 1.016 223 Y HN 0.324 nan 8.280 nan 0.000 0.529 224 H N -0.273 118.118 119.070 -1.132 0.000 2.321 224 H HA -0.121 4.435 4.556 0.001 0.000 0.300 224 H C 2.404 177.451 175.328 -0.467 0.000 1.087 224 H CA 1.843 57.362 56.048 -0.883 0.000 1.319 224 H CB -0.529 29.018 29.762 -0.358 0.000 1.379 224 H HN 0.275 nan 8.280 nan 0.000 0.501 225 G N -0.081 108.393 108.800 -0.543 0.000 2.418 225 G HA2 -0.216 3.744 3.960 0.001 0.000 0.217 225 G HA3 -0.216 3.744 3.960 0.001 0.000 0.217 225 G C 1.835 176.484 174.900 -0.418 0.000 1.158 225 G CA 1.227 46.044 45.100 -0.473 0.000 0.771 225 G HN 0.399 nan 8.290 nan 0.000 0.545 226 V N 1.934 121.565 119.914 -0.471 0.000 2.490 226 V HA -0.199 3.921 4.120 0.001 0.000 0.250 226 V C 3.171 179.172 176.094 -0.154 0.000 1.061 226 V CA 2.218 64.356 62.300 -0.270 0.000 1.064 226 V CB -0.555 31.177 31.823 -0.151 0.000 0.670 226 V HN 0.615 nan 8.190 nan 0.000 0.461 227 S N 1.496 117.073 115.700 -0.204 0.000 2.474 227 S HA -0.135 4.336 4.470 0.001 0.000 0.235 227 S C 1.176 175.746 174.600 -0.050 0.000 0.997 227 S CA 0.658 58.822 58.200 -0.059 0.000 0.949 227 S CB -0.179 63.034 63.200 0.022 0.000 0.766 227 S HN 0.822 nan 8.310 nan 0.000 0.517 228 R N 0.518 120.935 120.500 -0.138 0.000 2.684 228 R HA 0.405 4.746 4.340 0.001 0.000 0.252 228 R C -3.322 172.907 176.300 -0.117 0.000 1.628 228 R CA -1.540 54.498 56.100 -0.103 0.000 1.622 228 R CB 0.129 30.363 30.300 -0.110 0.000 1.418 228 R HN 0.211 nan 8.270 nan 0.000 0.697 229 P HA 0.067 nan 4.420 nan 0.000 0.271 229 P C 0.461 177.717 177.300 -0.073 0.000 1.233 229 P CA -0.105 62.945 63.100 -0.084 0.000 0.789 229 P CB 1.018 32.682 31.700 -0.059 0.000 0.951 230 S N 0.871 116.528 115.700 -0.073 0.000 2.420 230 S HA -0.167 4.303 4.470 0.001 0.000 0.237 230 S C 1.838 176.400 174.600 -0.063 0.000 1.023 230 S CA 0.809 58.964 58.200 -0.075 0.000 0.991 230 S CB -0.878 62.281 63.200 -0.069 0.000 0.792 230 S HN 0.525 nan 8.310 nan 0.000 0.488 231 I N 1.264 121.803 120.570 -0.051 0.000 2.454 231 I HA -0.152 4.019 4.170 0.001 0.000 0.254 231 I C 1.820 177.913 176.117 -0.040 0.000 1.156 231 I CA 0.898 62.171 61.300 -0.045 0.000 1.433 231 I CB -0.024 37.953 38.000 -0.039 0.000 1.082 231 I HN 0.130 nan 8.210 nan 0.000 0.432 232 V N 0.622 120.515 119.914 -0.035 0.000 2.307 232 V HA -0.282 3.838 4.120 0.001 0.000 0.245 232 V C 2.380 178.468 176.094 -0.011 0.000 1.045 232 V CA 2.161 64.451 62.300 -0.017 0.000 1.024 232 V CB -0.643 31.177 31.823 -0.006 0.000 0.651 232 V HN 0.478 nan 8.190 nan 0.000 0.449 233 E N 0.165 120.347 120.200 -0.030 0.000 2.110 233 E HA -0.178 4.172 4.350 0.001 0.000 0.193 233 E C 2.250 178.806 176.600 -0.073 0.000 0.988 233 E CA 1.256 57.630 56.400 -0.042 0.000 0.804 233 E CB -0.347 29.304 29.700 -0.082 0.000 0.745 233 E HN 0.604 nan 8.360 nan 0.000 0.458 234 G N 1.252 110.008 108.800 -0.074 0.000 2.421 234 G HA2 -0.298 3.662 3.960 0.001 0.000 0.216 234 G HA3 -0.298 3.662 3.960 0.001 0.000 0.216 234 G C 1.500 176.356 174.900 -0.073 0.000 1.171 234 G CA 0.714 45.762 45.100 -0.086 0.000 0.775 234 G HN 0.215 nan 8.290 nan 0.000 0.543 235 E N 1.271 121.445 120.200 -0.044 0.000 2.038 235 E HA -0.134 4.217 4.350 0.001 0.000 0.195 235 E C 2.842 179.437 176.600 -0.009 0.000 1.000 235 E CA 1.433 57.818 56.400 -0.025 0.000 0.803 235 E CB -0.541 29.151 29.700 -0.014 0.000 0.750 235 E HN 0.264 nan 8.360 nan 0.000 0.448 236 A N 0.204 123.029 122.820 0.007 0.000 1.902 236 A HA -0.148 4.172 4.320 0.001 0.000 0.217 236 A C 2.491 180.102 177.584 0.046 0.000 1.181 236 A CA 2.292 54.361 52.037 0.053 0.000 0.623 236 A CB -1.032 18.024 19.000 0.095 0.000 0.818 236 A HN 0.384 nan 8.150 nan 0.000 0.443 237 T N 0.271 114.779 114.554 -0.077 0.000 2.684 237 T HA -0.201 4.149 4.350 0.001 0.000 0.267 237 T C 1.904 176.513 174.700 -0.150 0.000 1.036 237 T CA 1.767 63.684 62.100 -0.306 0.000 1.148 237 T CB -0.516 68.007 68.868 -0.575 0.000 0.863 237 T HN 0.695 nan 8.240 nan 0.000 0.436 238 N N 0.827 119.471 118.700 -0.094 0.000 2.104 238 N HA -0.129 4.612 4.740 0.001 0.000 0.190 238 N C 1.966 177.492 175.510 0.027 0.000 1.024 238 N CA 1.303 54.332 53.050 -0.036 0.000 0.853 238 N CB -0.137 38.328 38.487 -0.037 0.000 1.008 238 N HN 0.311 nan 8.380 nan 0.000 0.424 239 R N -0.242 120.284 120.500 0.044 0.000 2.081 239 R HA -0.044 4.297 4.340 0.001 0.000 0.235 239 R C 2.013 178.380 176.300 0.112 0.000 1.131 239 R CA 1.435 57.577 56.100 0.070 0.000 0.960 239 R CB -0.408 29.934 30.300 0.070 0.000 0.856 239 R HN 0.314 nan 8.270 nan 0.000 0.436 240 A N 0.960 123.886 122.820 0.176 0.000 1.933 240 A HA -0.124 4.197 4.320 0.001 0.000 0.218 240 A C 2.136 179.863 177.584 0.238 0.000 1.175 240 A CA 1.390 53.576 52.037 0.248 0.000 0.628 240 A CB -0.476 18.798 19.000 0.457 0.000 0.814 240 A HN 0.371 nan 8.150 nan 0.000 0.444 241 I N -0.417 120.314 120.570 0.269 0.000 2.179 241 I HA -0.232 3.939 4.170 0.001 0.000 0.242 241 I C 2.593 178.762 176.117 0.088 0.000 1.088 241 I CA 1.774 63.184 61.300 0.182 0.000 1.357 241 I CB -0.927 37.153 38.000 0.133 0.000 1.051 241 I HN 0.254 nan 8.210 nan 0.000 0.409 242 T N 1.779 116.376 114.554 0.072 0.000 2.699 242 T HA -0.192 4.158 4.350 0.001 0.000 0.268 242 T C 1.942 176.676 174.700 0.056 0.000 1.036 242 T CA 1.478 63.608 62.100 0.051 0.000 1.147 242 T CB -0.479 68.416 68.868 0.044 0.000 0.862 242 T HN 0.247 nan 8.240 nan 0.000 0.446 243 L N 0.742 122.006 121.223 0.069 0.000 2.017 243 L HA -0.092 4.248 4.340 0.001 0.000 0.208 243 L C 3.112 180.019 176.870 0.061 0.000 1.073 243 L CA 1.310 56.190 54.840 0.067 0.000 0.745 243 L CB -0.776 41.328 42.059 0.075 0.000 0.894 243 L HN 0.249 nan 8.230 nan 0.000 0.432 244 A N -0.364 122.483 122.820 0.045 0.000 1.902 244 A HA -0.204 4.117 4.320 0.001 0.000 0.217 244 A C 2.378 179.952 177.584 -0.016 0.000 1.181 244 A CA 2.384 54.425 52.037 0.007 0.000 0.623 244 A CB -0.933 18.054 19.000 -0.022 0.000 0.818 244 A HN 0.407 nan 8.150 nan 0.000 0.443 245 T N -0.199 114.352 114.554 -0.004 0.000 2.674 245 T HA -0.121 4.229 4.350 0.001 0.000 0.265 245 T C 2.008 176.717 174.700 0.015 0.000 1.039 245 T CA 1.977 64.063 62.100 -0.024 0.000 1.150 245 T CB -0.643 68.223 68.868 -0.003 0.000 0.864 245 T HN 0.547 nan 8.240 nan 0.000 0.427 246 T N 2.066 116.668 114.554 0.080 0.000 2.833 246 T HA -0.009 4.341 4.350 0.001 0.000 0.269 246 T C 1.564 176.451 174.700 0.310 0.000 1.054 246 T CA 0.897 63.101 62.100 0.174 0.000 1.135 246 T CB -0.158 68.780 68.868 0.117 0.000 0.869 246 T HN 0.185 nan 8.240 nan 0.000 0.466 247 M N 0.741 120.467 119.600 0.210 0.000 2.428 247 M HA 0.215 4.695 4.480 0.001 0.000 0.239 247 M C 0.565 176.899 176.300 0.057 0.000 1.121 247 M CA -0.110 55.373 55.300 0.304 0.000 1.019 247 M CB -1.021 31.712 32.600 0.221 0.000 1.485 247 M HN 0.160 nan 8.290 nan 0.000 0.484 248 D N 2.013 122.259 120.400 -0.257 0.000 2.692 248 D HA -0.145 4.495 4.640 0.001 0.000 0.233 248 D C -0.948 175.183 176.300 -0.282 0.000 1.172 248 D CA 0.809 54.478 54.000 -0.552 0.000 0.636 248 D CB -0.446 39.468 40.800 -1.478 0.000 1.028 248 D HN 0.235 nan 8.370 nan 0.000 0.419 249 T N 1.374 115.848 114.554 -0.133 0.000 2.770 249 T HA 0.505 4.856 4.350 0.001 0.000 0.283 249 T C -2.414 172.236 174.700 -0.084 0.000 0.988 249 T CA -1.323 60.737 62.100 -0.066 0.000 0.957 249 T CB 1.962 70.830 68.868 0.001 0.000 0.930 249 T HN -0.057 nan 8.240 nan 0.000 0.443 250 P HA 0.207 nan 4.420 nan 0.000 0.265 250 P C -0.703 176.549 177.300 -0.080 0.000 1.187 250 P CA -0.169 62.880 63.100 -0.085 0.000 0.766 250 P CB 0.443 32.148 31.700 0.007 0.000 0.820 251 I N 3.199 123.677 120.570 -0.154 0.000 2.619 251 I HA 0.360 4.530 4.170 0.001 0.000 0.292 251 I C -0.579 175.401 176.117 -0.229 0.000 1.100 251 I CA -0.653 60.516 61.300 -0.218 0.000 1.043 251 I CB 2.160 39.965 38.000 -0.325 0.000 1.239 251 I HN 0.253 nan 8.210 nan 0.000 0.420 252 L N 6.062 127.152 121.223 -0.221 0.000 2.333 252 L HA 0.553 4.893 4.340 0.001 0.000 0.280 252 L C -1.316 175.371 176.870 -0.305 0.000 1.004 252 L CA -0.310 54.456 54.840 -0.123 0.000 0.820 252 L CB 1.428 43.489 42.059 0.004 0.000 1.247 252 L HN 0.290 nan 8.230 nan 0.000 0.416 253 F N 5.009 124.993 119.950 0.056 0.000 2.411 253 F HA 0.409 4.937 4.527 0.001 0.000 0.355 253 F C 0.480 176.269 175.800 -0.017 0.000 1.117 253 F CA -0.620 57.391 58.000 0.019 0.000 1.139 253 F CB 1.417 40.435 39.000 0.030 0.000 1.120 253 F HN 0.268 nan 8.300 nan 0.000 0.493 254 V N 1.009 120.943 119.914 0.032 0.000 2.904 254 V HA 0.307 4.427 4.120 0.001 0.000 0.305 254 V C -0.128 175.778 176.094 -0.312 0.000 1.067 254 V CA -1.091 61.086 62.300 -0.204 0.000 1.044 254 V CB 0.731 32.325 31.823 -0.382 0.000 1.050 254 V HN 0.955 nan 8.190 nan 0.000 0.475 255 H N 0.306 119.301 119.070 -0.125 0.000 2.133 255 H HA -0.119 4.438 4.556 0.001 0.000 0.319 255 H C -0.495 174.673 175.328 -0.268 0.000 0.911 255 H CA 0.321 56.285 56.048 -0.141 0.000 1.058 255 H CB -2.625 27.093 29.762 -0.074 0.000 1.594 255 H HN 0.659 nan 8.280 nan 0.000 0.331 256 V N 1.529 121.355 119.914 -0.146 0.000 2.498 256 V HA 0.364 4.484 4.120 0.001 0.000 0.279 256 V C 1.241 177.062 176.094 -0.454 0.000 1.048 256 V CA 0.412 62.584 62.300 -0.214 0.000 0.967 256 V CB 1.559 33.384 31.823 0.004 0.000 0.988 256 V HN 0.932 nan 8.190 nan 0.000 0.473 257 S N 1.141 116.550 115.700 -0.485 0.000 2.817 257 S HA 0.157 4.628 4.470 0.001 0.000 0.262 257 S C 0.467 174.910 174.600 -0.262 0.000 1.051 257 S CA 0.186 58.041 58.200 -0.576 0.000 1.185 257 S CB 0.482 62.973 63.200 -1.181 0.000 1.152 257 S HN 0.706 nan 8.310 nan 0.000 0.653 258 S N 2.107 117.704 115.700 -0.172 0.000 2.462 258 S HA 0.605 5.076 4.470 0.001 0.000 0.294 258 S C -2.050 172.522 174.600 -0.046 0.000 1.144 258 S CA -1.465 56.673 58.200 -0.103 0.000 1.088 258 S CB 1.387 64.521 63.200 -0.110 0.000 1.009 258 S HN -0.003 nan 8.310 nan 0.000 0.484 259 P HA -0.100 nan 4.420 nan 0.000 0.215 259 P C 1.082 178.361 177.300 -0.036 0.000 1.153 259 P CA 1.196 64.288 63.100 -0.014 0.000 0.853 259 P CB 0.105 31.799 31.700 -0.011 0.000 0.788 260 Q N -0.584 119.187 119.800 -0.049 0.000 2.124 260 Q HA -0.081 4.259 4.340 0.001 0.000 0.202 260 Q C 2.246 178.195 176.000 -0.085 0.000 0.977 260 Q CA 1.911 57.678 55.803 -0.061 0.000 0.850 260 Q CB -1.194 27.509 28.738 -0.059 0.000 0.901 260 Q HN 0.195 nan 8.270 nan 0.000 0.429 261 A N 0.545 123.305 122.820 -0.100 0.000 1.897 261 A HA -0.001 4.319 4.320 0.001 0.000 0.215 261 A C 2.266 179.770 177.584 -0.134 0.000 1.181 261 A CA 1.433 53.378 52.037 -0.153 0.000 0.620 261 A CB -0.961 17.937 19.000 -0.170 0.000 0.821 261 A HN 0.369 nan 8.150 nan 0.000 0.443 262 A N -0.183 122.598 122.820 -0.065 0.000 1.933 262 A HA -0.185 4.135 4.320 0.001 0.000 0.218 262 A C 1.916 179.428 177.584 -0.120 0.000 1.175 262 A CA 1.730 53.716 52.037 -0.084 0.000 0.628 262 A CB -0.498 18.478 19.000 -0.040 0.000 0.814 262 A HN 0.650 nan 8.150 nan 0.000 0.444 263 E N -0.318 119.828 120.200 -0.091 0.000 2.031 263 E HA -0.156 4.195 4.350 0.001 0.000 0.193 263 E C 2.160 178.708 176.600 -0.087 0.000 0.994 263 E CA 1.801 58.152 56.400 -0.082 0.000 0.800 263 E CB -0.394 29.269 29.700 -0.061 0.000 0.752 263 E HN 0.619 nan 8.360 nan 0.000 0.447 264 V N -0.432 119.425 119.914 -0.095 0.000 2.490 264 V HA -0.217 3.903 4.120 0.001 0.000 0.250 264 V C 2.134 178.170 176.094 -0.097 0.000 1.061 264 V CA 1.397 63.641 62.300 -0.092 0.000 1.064 264 V CB -0.682 31.081 31.823 -0.100 0.000 0.670 264 V HN 0.177 nan 8.190 nan 0.000 0.461 265 I N 0.508 121.003 120.570 -0.125 0.000 2.226 265 I HA -0.188 3.983 4.170 0.001 0.000 0.245 265 I C 2.657 178.722 176.117 -0.087 0.000 1.100 265 I CA 2.152 63.395 61.300 -0.095 0.000 1.374 265 I CB -0.397 37.546 38.000 -0.095 0.000 1.057 265 I HN 0.327 nan 8.210 nan 0.000 0.413 266 K N 1.237 121.571 120.400 -0.111 0.000 2.057 266 K HA -0.211 4.110 4.320 0.001 0.000 0.207 266 K C 2.047 178.601 176.600 -0.076 0.000 1.049 266 K CA 1.674 57.898 56.287 -0.104 0.000 0.931 266 K CB -0.253 32.178 32.500 -0.116 0.000 0.714 266 K HN 0.333 nan 8.250 nan 0.000 0.440 267 Q N -0.402 119.357 119.800 -0.067 0.000 2.096 267 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 267 Q C 2.142 178.112 176.000 -0.050 0.000 0.982 267 Q CA 1.651 57.422 55.803 -0.053 0.000 0.850 267 Q CB -0.303 28.407 28.738 -0.047 0.000 0.901 267 Q HN 0.460 nan 8.270 nan 0.000 0.422 268 A N 1.116 123.905 122.820 -0.052 0.000 1.877 268 A HA -0.259 4.061 4.320 0.001 0.000 0.216 268 A C 2.008 179.550 177.584 -0.069 0.000 1.186 268 A CA 1.568 53.574 52.037 -0.052 0.000 0.620 268 A CB -0.517 18.460 19.000 -0.038 0.000 0.822 268 A HN 0.345 nan 8.150 nan 0.000 0.443 269 Q N -0.974 118.781 119.800 -0.076 0.000 2.084 269 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 269 Q C 2.170 178.133 176.000 -0.062 0.000 0.978 269 Q CA 1.912 57.666 55.803 -0.081 0.000 0.844 269 Q CB -0.442 28.250 28.738 -0.077 0.000 0.898 269 Q HN 0.651 nan 8.270 nan 0.000 0.426 270 T N 0.991 115.513 114.554 -0.055 0.000 2.788 270 T HA -0.136 4.214 4.350 0.001 0.000 0.268 270 T C 1.518 176.194 174.700 -0.040 0.000 1.044 270 T CA 1.135 63.209 62.100 -0.044 0.000 1.139 270 T CB -0.069 68.775 68.868 -0.041 0.000 0.867 270 T HN 0.199 nan 8.240 nan 0.000 0.454 271 K N 0.032 120.405 120.400 -0.044 0.000 2.362 271 K HA 0.082 4.403 4.320 0.001 0.000 0.200 271 K C 1.518 178.089 176.600 -0.047 0.000 1.046 271 K CA 0.599 56.861 56.287 -0.041 0.000 0.952 271 K CB 0.007 32.482 32.500 -0.041 0.000 0.753 271 K HN 0.467 nan 8.250 nan 0.000 0.466 272 G N 1.031 109.797 108.800 -0.057 0.000 2.141 272 G HA2 -0.231 3.730 3.960 0.001 0.000 0.231 272 G HA3 -0.231 3.730 3.960 0.001 0.000 0.231 272 G C 0.008 174.854 174.900 -0.090 0.000 0.984 272 G CA -0.324 44.738 45.100 -0.062 0.000 0.660 272 G HN 0.112 nan 8.290 nan 0.000 0.525 273 L N 0.574 121.734 121.223 -0.105 0.000 2.439 273 L HA 0.326 4.666 4.340 0.001 0.000 0.269 273 L C 0.858 177.601 176.870 -0.212 0.000 1.179 273 L CA -0.388 54.369 54.840 -0.139 0.000 0.828 273 L CB 0.466 42.456 42.059 -0.116 0.000 1.106 273 L HN -0.107 nan 8.230 nan 0.000 0.467 274 K N 3.184 123.428 120.400 -0.259 0.000 2.155 274 K HA 0.246 4.566 4.320 0.001 0.000 0.240 274 K C -0.980 175.251 176.600 -0.615 0.000 1.193 274 K CA -0.043 55.970 56.287 -0.458 0.000 1.104 274 K CB 0.010 32.334 32.500 -0.293 0.000 1.558 274 K HN 0.233 nan 8.250 nan 0.000 0.313 275 V N 3.927 123.468 119.914 -0.621 0.000 2.409 275 V HA 0.364 4.484 4.120 0.001 0.000 0.291 275 V C -0.610 175.187 176.094 -0.496 0.000 1.020 275 V CA -0.919 61.133 62.300 -0.412 0.000 0.848 275 V CB 0.558 32.325 31.823 -0.093 0.000 0.990 275 V HN 0.431 nan 8.190 nan 0.000 0.430 276 Y N 2.391 122.693 120.300 0.005 0.000 2.567 276 Y HA 0.879 5.429 4.550 0.001 0.000 0.333 276 Y C 0.382 176.354 175.900 0.120 0.000 1.106 276 Y CA -0.939 57.169 58.100 0.013 0.000 1.157 276 Y CB 2.113 40.527 38.460 -0.078 0.000 1.277 276 Y HN 0.691 nan 8.280 nan 0.000 0.490 277 A N 1.040 124.058 122.820 0.330 0.000 2.549 277 A HA 0.570 4.890 4.320 0.001 0.000 0.297 277 A C -1.637 176.139 177.584 0.321 0.000 1.061 277 A CA -0.752 51.506 52.037 0.369 0.000 0.690 277 A CB 1.980 21.260 19.000 0.466 0.000 1.287 277 A HN 0.719 nan 8.150 nan 0.000 0.402 278 E N 0.886 121.212 120.200 0.210 0.000 2.222 278 E HA 0.641 4.991 4.350 0.001 0.000 0.267 278 E C -0.924 175.605 176.600 -0.118 0.000 0.884 278 E CA -0.259 56.190 56.400 0.081 0.000 0.764 278 E CB 1.990 31.743 29.700 0.089 0.000 1.169 278 E HN 0.634 nan 8.360 nan 0.000 0.413 279 T N 1.667 116.046 114.554 -0.291 0.000 2.883 279 T HA 0.599 4.949 4.350 0.001 0.000 0.284 279 T C -1.195 173.420 174.700 -0.142 0.000 1.041 279 T CA -0.337 61.519 62.100 -0.407 0.000 1.007 279 T CB 0.962 69.216 68.868 -1.023 0.000 1.220 279 T HN 0.621 nan 8.240 nan 0.000 0.552 280 C N 2.414 121.703 119.300 -0.019 0.000 2.712 280 C HA 0.475 4.936 4.460 0.001 0.000 0.308 280 C C -1.446 173.459 174.990 -0.143 0.000 1.201 280 C CA -1.188 57.804 59.018 -0.043 0.000 1.554 280 C CB 1.669 29.385 27.740 -0.040 0.000 2.117 280 C HN 0.676 nan 8.230 nan 0.000 0.480 281 P HA -0.234 nan 4.420 nan 0.000 0.216 281 P C 1.746 178.964 177.300 -0.136 0.000 1.154 281 P CA 1.636 64.638 63.100 -0.163 0.000 0.865 281 P CB 0.001 31.637 31.700 -0.107 0.000 0.789 282 Q N -0.917 118.815 119.800 -0.113 0.000 2.234 282 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 282 Q C 1.626 177.479 176.000 -0.244 0.000 0.980 282 Q CA 1.852 57.583 55.803 -0.119 0.000 0.869 282 Q CB -1.572 27.032 28.738 -0.223 0.000 0.912 282 Q HN 0.415 nan 8.270 nan 0.000 0.436 283 Y N 0.510 120.757 120.300 -0.089 0.000 2.516 283 Y HA 0.169 4.720 4.550 0.001 0.000 0.291 283 Y C 2.507 178.299 175.900 -0.180 0.000 1.131 283 Y CA 0.453 58.473 58.100 -0.133 0.000 1.281 283 Y CB 0.117 38.472 38.460 -0.174 0.000 1.013 283 Y HN 0.286 nan 8.280 nan 0.000 0.554 284 A N -0.753 121.968 122.820 -0.165 0.000 2.095 284 A HA 0.151 4.472 4.320 0.001 0.000 0.212 284 A C 1.695 179.241 177.584 -0.063 0.000 1.162 284 A CA 0.690 52.518 52.037 -0.349 0.000 0.753 284 A CB -0.246 18.141 19.000 -1.021 0.000 0.840 284 A HN 0.447 nan 8.150 nan 0.000 0.468 285 L N -1.150 120.061 121.223 -0.020 0.000 2.642 285 L HA 0.368 4.708 4.340 0.001 0.000 0.233 285 L C -0.151 176.740 176.870 0.035 0.000 1.077 285 L CA 0.104 54.966 54.840 0.037 0.000 0.879 285 L CB 0.284 42.346 42.059 0.004 0.000 1.151 285 L HN 0.134 nan 8.230 nan 0.000 0.495 286 L N -0.369 120.861 121.223 0.012 0.000 2.342 286 L HA 0.538 4.878 4.340 0.001 0.000 0.271 286 L C -0.115 176.735 176.870 -0.033 0.000 1.008 286 L CA -0.458 54.352 54.840 -0.051 0.000 0.818 286 L CB 2.007 43.994 42.059 -0.120 0.000 1.296 286 L HN 0.006 nan 8.230 nan 0.000 0.427 287 S N -1.713 113.951 115.700 -0.059 0.000 2.600 287 S HA 0.293 4.763 4.470 0.001 0.000 0.300 287 S C 0.134 174.707 174.600 -0.045 0.000 1.087 287 S CA -0.679 57.508 58.200 -0.022 0.000 0.965 287 S CB 1.799 65.002 63.200 0.006 0.000 1.089 287 S HN 0.728 nan 8.310 nan 0.000 0.496 288 D N 0.843 121.246 120.400 0.005 0.000 2.378 288 D HA 0.044 4.684 4.640 0.001 0.000 0.227 288 D C 1.590 177.937 176.300 0.079 0.000 1.012 288 D CA 0.799 54.820 54.000 0.034 0.000 0.905 288 D CB -0.515 40.312 40.800 0.045 0.000 0.895 288 D HN 0.618 nan 8.370 nan 0.000 0.532 289 A N 0.409 123.253 122.820 0.040 0.000 2.019 289 A HA -0.071 4.249 4.320 0.001 0.000 0.219 289 A C 2.064 179.663 177.584 0.024 0.000 1.164 289 A CA 0.728 52.802 52.037 0.062 0.000 0.644 289 A CB -0.709 18.360 19.000 0.114 0.000 0.805 289 A HN 0.305 nan 8.150 nan 0.000 0.449 290 I N 0.569 121.020 120.570 -0.199 0.000 3.176 290 I HA -0.104 4.067 4.170 0.001 0.000 0.275 290 I C 2.159 178.102 176.117 -0.290 0.000 1.298 290 I CA 1.786 62.795 61.300 -0.485 0.000 1.445 290 I CB -0.129 37.359 38.000 -0.853 0.000 1.075 290 I HN 0.442 nan 8.210 nan 0.000 0.482 291 T N -1.802 112.721 114.554 -0.052 0.000 3.107 291 T HA 0.199 4.549 4.350 0.001 0.000 0.249 291 T C 0.611 175.373 174.700 0.104 0.000 1.096 291 T CA -0.386 61.766 62.100 0.087 0.000 1.012 291 T CB -0.242 68.705 68.868 0.132 0.000 0.977 291 T HN 0.406 nan 8.240 nan 0.000 0.527 292 R N -0.237 120.306 120.500 0.071 0.000 2.710 292 R HA 0.646 4.986 4.340 0.001 0.000 0.270 292 R C -0.452 175.913 176.300 0.108 0.000 1.021 292 R CA -0.970 55.142 56.100 0.020 0.000 0.889 292 R CB 0.057 30.229 30.300 -0.214 0.000 1.243 292 R HN 0.238 nan 8.270 nan 0.000 0.464 293 C N -0.064 119.275 119.300 0.064 0.000 2.657 293 C HA 0.283 4.744 4.460 0.001 0.000 0.420 293 C C 1.042 175.970 174.990 -0.103 0.000 1.323 293 C CA -0.412 58.644 59.018 0.063 0.000 1.894 293 C CB -0.782 26.977 27.740 0.032 0.000 2.681 293 C HN 0.904 nan 8.230 nan 0.000 0.613 304 V N -1.470 118.524 119.914 0.132 0.000 3.649 304 V HA 0.565 4.685 4.120 0.001 0.000 0.275 304 V C 1.181 177.434 176.094 0.265 0.000 1.281 304 V CA 1.554 63.944 62.300 0.151 0.000 1.143 304 V CB -0.247 31.688 31.823 0.187 0.000 0.892 304 V HN 1.141 nan 8.190 nan 0.000 0.441 305 G N 1.061 109.999 108.800 0.231 0.000 3.039 305 G HA2 0.625 4.585 3.960 0.001 0.000 0.159 305 G HA3 0.625 4.585 3.960 0.001 0.000 0.159 305 G C -0.223 174.728 174.900 0.085 0.000 1.284 305 G CA -0.536 44.670 45.100 0.178 0.000 0.996 305 G HN 0.576 nan 8.290 nan 0.000 0.592 306 I N -1.269 119.269 120.570 -0.053 0.000 2.472 306 I HA 0.429 4.599 4.170 0.001 0.000 0.290 306 I C -0.806 175.346 176.117 0.059 0.000 1.016 306 I CA -0.586 60.703 61.300 -0.018 0.000 1.348 306 I CB 1.609 39.546 38.000 -0.105 0.000 1.417 306 I HN 0.234 nan 8.210 nan 0.000 0.521 307 D N 5.516 125.984 120.400 0.112 0.000 2.368 307 D HA 0.065 4.706 4.640 0.001 0.000 0.268 307 D C 0.935 177.256 176.300 0.035 0.000 1.298 307 D CA 0.186 54.237 54.000 0.085 0.000 0.938 307 D CB 0.620 41.482 40.800 0.103 0.000 1.101 307 D HN 0.629 nan 8.370 nan 0.000 0.509 308 L N 2.853 124.068 121.223 -0.013 0.000 2.201 308 L HA -0.142 4.198 4.340 0.001 0.000 0.212 308 L C 2.374 179.141 176.870 -0.171 0.000 1.105 308 L CA 1.054 55.795 54.840 -0.164 0.000 0.775 308 L CB -0.570 41.321 42.059 -0.280 0.000 0.913 308 L HN 0.463 nan 8.230 nan 0.000 0.440 309 S N -0.965 114.754 115.700 0.032 0.000 2.515 309 S HA -0.105 4.365 4.470 0.001 0.000 0.231 309 S C 1.952 176.591 174.600 0.065 0.000 0.987 309 S CA 0.838 59.114 58.200 0.126 0.000 0.936 309 S CB -0.309 62.983 63.200 0.154 0.000 0.766 309 S HN 0.523 nan 8.310 nan 0.000 0.528 310 S N 0.756 116.483 115.700 0.044 0.000 2.528 310 S HA 0.327 4.798 4.470 0.001 0.000 0.219 310 S C 0.567 175.199 174.600 0.053 0.000 0.985 310 S CA -0.573 57.662 58.200 0.058 0.000 0.914 310 S CB -0.724 62.524 63.200 0.080 0.000 0.776 310 S HN 0.550 nan 8.310 nan 0.000 0.526 311 I N 3.798 124.375 120.570 0.013 0.000 2.556 311 I HA 0.131 4.302 4.170 0.001 0.000 0.284 311 I C 0.457 176.594 176.117 0.034 0.000 1.114 311 I CA -0.317 60.992 61.300 0.016 0.000 1.418 311 I CB 0.748 38.702 38.000 -0.075 0.000 1.394 311 I HN 0.256 nan 8.210 nan 0.000 0.552 312 S N 5.052 120.794 115.700 0.071 0.000 2.654 312 S HA 0.308 4.779 4.470 0.001 0.000 0.283 312 S C 0.006 174.664 174.600 0.097 0.000 1.180 312 S CA -0.757 57.491 58.200 0.080 0.000 1.021 312 S CB 1.520 64.766 63.200 0.077 0.000 1.018 312 S HN 0.657 nan 8.310 nan 0.000 0.532 313 E N 0.015 120.275 120.200 0.099 0.000 2.230 313 E HA -0.167 4.184 4.350 0.001 0.000 0.206 313 E C -0.163 176.480 176.600 0.072 0.000 1.309 313 E CA 0.947 57.413 56.400 0.111 0.000 0.697 313 E CB -1.904 27.901 29.700 0.174 0.000 1.146 313 E HN 0.853 nan 8.360 nan 0.000 0.363 314 S N -1.948 113.807 115.700 0.092 0.000 2.745 314 S HA 0.675 5.145 4.470 0.001 0.000 0.306 314 S C -2.241 172.443 174.600 0.139 0.000 1.137 314 S CA -1.420 56.847 58.200 0.112 0.000 0.900 314 S CB 2.560 65.766 63.200 0.011 0.000 1.176 314 S HN -0.227 nan 8.310 nan 0.000 0.520 315 P HA 0.002 nan 4.420 nan 0.000 0.218 315 P C 0.867 178.378 177.300 0.352 0.000 1.146 315 P CA 1.293 64.536 63.100 0.239 0.000 0.813 315 P CB -0.137 31.716 31.700 0.256 0.000 0.778 316 F N -0.378 119.591 119.950 0.032 0.000 2.128 316 F HA -0.142 4.385 4.527 0.001 0.000 0.295 316 F C 2.440 178.251 175.800 0.018 0.000 1.100 316 F CA 1.467 59.483 58.000 0.027 0.000 1.260 316 F CB -0.937 38.064 39.000 0.002 0.000 1.009 316 F HN -0.013 nan 8.300 nan 0.000 0.476 317 T N -3.233 111.463 114.554 0.236 0.000 3.014 317 T HA -0.009 4.341 4.350 0.001 0.000 0.263 317 T C 0.747 175.514 174.700 0.112 0.000 1.078 317 T CA 0.571 62.754 62.100 0.137 0.000 1.135 317 T CB -0.234 68.702 68.868 0.115 0.000 0.895 317 T HN 0.079 nan 8.240 nan 0.000 0.480 318 N N 2.164 120.940 118.700 0.127 0.000 2.818 318 N HA 0.207 4.948 4.740 0.001 0.000 0.301 318 N C -2.181 173.397 175.510 0.114 0.000 1.821 318 N CA -1.152 51.967 53.050 0.114 0.000 0.930 318 N CB 1.699 40.262 38.487 0.126 0.000 1.263 318 N HN 0.332 nan 8.380 nan 0.000 0.487 319 P HA -0.115 nan 4.420 nan 0.000 0.219 319 P C 0.429 177.781 177.300 0.087 0.000 1.146 319 P CA 1.238 64.388 63.100 0.085 0.000 0.808 319 P CB 0.476 32.208 31.700 0.053 0.000 0.779 320 D N -0.308 120.144 120.400 0.085 0.000 2.144 320 D HA -0.116 4.525 4.640 0.001 0.000 0.199 320 D C 0.731 177.099 176.300 0.114 0.000 0.984 320 D CA 1.193 55.245 54.000 0.086 0.000 0.834 320 D CB -0.785 40.060 40.800 0.075 0.000 0.955 320 D HN 0.168 nan 8.370 nan 0.000 0.465 321 D N -0.003 120.481 120.400 0.140 0.000 2.374 321 D HA 0.090 4.731 4.640 0.001 0.000 0.240 321 D C 0.672 177.098 176.300 0.210 0.000 1.229 321 D CA -0.082 54.032 54.000 0.191 0.000 0.895 321 D CB 0.370 41.312 40.800 0.236 0.000 1.046 321 D HN 0.016 nan 8.370 nan 0.000 0.498 322 R N 2.536 123.173 120.500 0.229 0.000 2.276 322 R HA -0.040 4.301 4.340 0.001 0.000 0.203 322 R C 1.026 177.522 176.300 0.327 0.000 1.017 322 R CA 0.407 56.651 56.100 0.240 0.000 1.010 322 R CB 0.101 30.536 30.300 0.226 0.000 0.900 322 R HN 0.391 nan 8.270 nan 0.000 0.469 323 F N 0.452 120.533 119.950 0.219 0.000 2.695 323 F HA 0.230 4.758 4.527 0.001 0.000 0.303 323 F C 1.614 177.551 175.800 0.229 0.000 1.091 323 F CA -0.539 57.611 58.000 0.250 0.000 1.300 323 F CB 0.188 39.386 39.000 0.329 0.000 1.071 323 F HN -0.173 nan 8.300 nan 0.000 0.578 324 I N -0.289 120.359 120.570 0.130 0.000 2.756 324 I HA -0.103 4.068 4.170 0.001 0.000 0.262 324 I C 2.338 178.238 176.117 -0.362 0.000 1.225 324 I CA 1.322 62.474 61.300 -0.246 0.000 1.472 324 I CB -0.495 37.418 38.000 -0.146 0.000 1.094 324 I HN 0.186 nan 8.210 nan 0.000 0.454 325 G N -0.093 108.604 108.800 -0.173 0.000 2.470 325 G HA2 -0.275 3.686 3.960 0.001 0.000 0.220 325 G HA3 -0.275 3.686 3.960 0.001 0.000 0.220 325 G C 1.722 176.472 174.900 -0.249 0.000 1.121 325 G CA 0.819 45.867 45.100 -0.087 0.000 0.766 325 G HN 0.553 nan 8.290 nan 0.000 0.553 326 S N 0.662 116.058 115.700 -0.506 0.000 2.419 326 S HA -0.093 4.377 4.470 0.001 0.000 0.235 326 S C 2.001 176.303 174.600 -0.497 0.000 1.019 326 S CA 1.406 59.261 58.200 -0.576 0.000 0.982 326 S CB -0.241 62.354 63.200 -1.008 0.000 0.789 326 S HN 0.452 nan 8.310 nan 0.000 0.490 327 K N 0.292 120.239 120.400 -0.755 0.000 2.211 327 K HA -0.104 4.216 4.320 0.001 0.000 0.204 327 K C 0.538 176.677 176.600 -0.768 0.000 1.047 327 K CA 1.628 57.310 56.287 -1.009 0.000 0.935 327 K CB -0.281 31.236 32.500 -1.639 0.000 0.728 327 K HN 0.695 nan 8.250 nan 0.000 0.452 328 Y N -0.208 119.964 120.300 -0.213 0.000 2.636 328 Y HA 0.233 4.783 4.550 0.001 0.000 0.260 328 Y C -0.003 175.825 175.900 -0.121 0.000 1.177 328 Y CA -0.794 57.212 58.100 -0.156 0.000 1.209 328 Y CB 0.460 38.812 38.460 -0.180 0.000 1.166 328 Y HN -0.162 nan 8.280 nan 0.000 0.531 329 I N 2.843 123.366 120.570 -0.079 0.000 2.379 329 I HA 0.153 4.324 4.170 0.001 0.000 0.290 329 I C 0.562 176.619 176.117 -0.101 0.000 1.063 329 I CA -0.685 60.528 61.300 -0.145 0.000 1.351 329 I CB -0.578 37.227 38.000 -0.326 0.000 1.410 329 I HN 0.370 nan 8.210 nan 0.000 0.505 330 C N 3.274 122.584 119.300 0.017 0.000 3.318 330 C HA 0.844 5.305 4.460 0.001 0.000 0.329 330 C C -0.146 174.988 174.990 0.241 0.000 1.449 330 C CA -0.643 58.425 59.018 0.083 0.000 1.397 330 C CB 1.797 29.573 27.740 0.059 0.000 1.810 330 C HN 0.655 nan 8.230 nan 0.000 0.449 331 S N 2.507 118.302 115.700 0.159 0.000 2.647 331 S HA 0.701 5.172 4.470 0.001 0.000 0.300 331 S C -2.787 171.709 174.600 -0.174 0.000 1.129 331 S CA -0.325 57.965 58.200 0.149 0.000 1.029 331 S CB 1.733 65.088 63.200 0.259 0.000 1.007 331 S HN 0.824 nan 8.310 nan 0.000 0.484 332 P HA 0.283 nan 4.420 nan 0.000 0.272 332 P C -2.791 174.554 177.300 0.076 0.000 1.230 332 P CA -1.472 61.581 63.100 -0.079 0.000 0.788 332 P CB -0.579 30.979 31.700 -0.236 0.000 0.949 333 P HA 0.169 nan 4.420 nan 0.000 0.272 333 P C 0.288 177.701 177.300 0.188 0.000 1.230 333 P CA -0.058 63.108 63.100 0.109 0.000 0.788 333 P CB 0.432 32.063 31.700 -0.116 0.000 0.949 334 I N 2.131 122.820 120.570 0.199 0.000 2.752 334 I HA -0.028 4.142 4.170 0.001 0.000 0.289 334 I C 1.530 177.690 176.117 0.071 0.000 1.197 334 I CA 0.398 61.795 61.300 0.162 0.000 1.432 334 I CB 0.036 38.066 38.000 0.051 0.000 1.359 334 I HN 0.139 nan 8.210 nan 0.000 0.571 335 R N 6.873 127.417 120.500 0.073 0.000 2.549 335 R HA 0.501 4.842 4.340 0.001 0.000 0.267 335 R C -2.351 173.957 176.300 0.013 0.000 1.045 335 R CA -2.320 53.787 56.100 0.012 0.000 1.115 335 R CB -0.120 30.178 30.300 -0.003 0.000 1.121 335 R HN 0.225 nan 8.270 nan 0.000 0.543 336 P HA -0.015 nan 4.420 nan 0.000 0.271 336 P C -0.270 177.047 177.300 0.029 0.000 1.233 336 P CA -0.189 62.924 63.100 0.022 0.000 0.789 336 P CB 0.398 32.107 31.700 0.015 0.000 0.951 337 E N 0.281 120.503 120.200 0.036 0.000 2.452 337 E HA 0.168 4.519 4.350 0.001 0.000 0.261 337 E C 1.012 177.635 176.600 0.039 0.000 0.987 337 E CA 1.080 57.504 56.400 0.040 0.000 0.926 337 E CB -0.400 29.326 29.700 0.043 0.000 0.934 337 E HN 0.753 nan 8.360 nan 0.000 0.452 338 G N 2.862 111.691 108.800 0.048 0.000 2.213 338 G HA2 -0.253 3.708 3.960 0.001 0.000 0.226 338 G HA3 -0.253 3.708 3.960 0.001 0.000 0.226 338 G C 0.969 175.898 174.900 0.050 0.000 0.992 338 G CA 0.383 45.512 45.100 0.048 0.000 0.632 338 G HN 0.589 nan 8.290 nan 0.000 0.511 339 T N 0.713 115.294 114.554 0.046 0.000 3.035 339 T HA 0.072 4.422 4.350 0.001 0.000 0.259 339 T C 2.213 176.950 174.700 0.062 0.000 1.078 339 T CA 1.764 63.889 62.100 0.041 0.000 1.132 339 T CB -0.056 68.824 68.868 0.021 0.000 0.900 339 T HN 0.339 nan 8.240 nan 0.000 0.480 340 Q N 1.302 121.149 119.800 0.078 0.000 2.224 340 Q HA 0.081 4.421 4.340 0.001 0.000 0.203 340 Q C 2.130 178.225 176.000 0.159 0.000 0.970 340 Q CA 1.043 56.901 55.803 0.091 0.000 0.865 340 Q CB -0.177 28.627 28.738 0.110 0.000 0.922 340 Q HN 0.375 nan 8.270 nan 0.000 0.445 341 K N 0.031 120.546 120.400 0.192 0.000 2.148 341 K HA -0.094 4.227 4.320 0.001 0.000 0.204 341 K C 2.006 178.736 176.600 0.216 0.000 1.050 341 K CA 1.197 57.637 56.287 0.255 0.000 0.942 341 K CB -0.027 32.578 32.500 0.174 0.000 0.724 341 K HN 0.313 nan 8.250 nan 0.000 0.446 342 S N 0.455 116.240 115.700 0.143 0.000 2.447 342 S HA -0.090 4.380 4.470 0.001 0.000 0.233 342 S C 1.812 176.515 174.600 0.172 0.000 1.006 342 S CA 0.641 58.915 58.200 0.123 0.000 0.957 342 S CB -0.279 62.967 63.200 0.077 0.000 0.773 342 S HN 0.150 nan 8.310 nan 0.000 0.507 343 I N 0.273 120.937 120.570 0.157 0.000 2.233 343 I HA 0.006 4.177 4.170 0.001 0.000 0.243 343 I C 2.302 178.527 176.117 0.181 0.000 1.093 343 I CA 0.681 62.082 61.300 0.168 0.000 1.380 343 I CB -1.718 36.225 38.000 -0.095 0.000 1.067 343 I HN 0.380 nan 8.210 nan 0.000 0.413 344 W N 2.273 123.674 121.300 0.168 0.000 2.335 344 W HA -0.261 4.400 4.660 0.001 0.000 0.311 344 W C 2.744 179.333 176.519 0.117 0.000 1.213 344 W CA 1.593 59.019 57.345 0.134 0.000 1.274 344 W CB -0.308 29.207 29.460 0.092 0.000 1.148 344 W HN 0.171 nan 8.180 nan 0.000 0.498 345 K N 0.268 120.863 120.400 0.324 0.000 2.063 345 K HA -0.106 4.214 4.320 0.001 0.000 0.208 345 K C 2.216 178.878 176.600 0.103 0.000 1.048 345 K CA 1.946 58.338 56.287 0.176 0.000 0.928 345 K CB -1.185 31.383 32.500 0.112 0.000 0.713 345 K HN 0.125 nan 8.250 nan 0.000 0.442 346 G N 1.166 110.011 108.800 0.075 0.000 2.422 346 G HA2 -0.211 3.749 3.960 0.001 0.000 0.218 346 G HA3 -0.211 3.749 3.960 0.001 0.000 0.218 346 G C 1.520 176.390 174.900 -0.049 0.000 1.146 346 G CA 1.035 46.017 45.100 -0.196 0.000 0.769 346 G HN 0.257 nan 8.290 nan 0.000 0.547 347 M N 0.416 120.199 119.600 0.304 0.000 2.175 347 M HA -0.029 4.451 4.480 0.001 0.000 0.264 347 M C 2.242 178.654 176.300 0.188 0.000 1.063 347 M CA 0.954 56.443 55.300 0.314 0.000 1.119 347 M CB -0.237 32.561 32.600 0.331 0.000 1.377 347 M HN 0.142 nan 8.290 nan 0.000 0.415 348 N N 0.839 119.639 118.700 0.167 0.000 2.290 348 N HA -0.073 4.668 4.740 0.001 0.000 0.179 348 N C 1.133 176.672 175.510 0.048 0.000 1.016 348 N CA 1.201 54.316 53.050 0.108 0.000 0.871 348 N CB -0.479 38.073 38.487 0.109 0.000 0.987 348 N HN 0.473 nan 8.380 nan 0.000 0.431 349 N N -0.239 118.471 118.700 0.017 0.000 2.398 349 N HA 0.084 4.824 4.740 0.001 0.000 0.188 349 N C 1.003 176.488 175.510 -0.041 0.000 1.122 349 N CA 0.830 53.870 53.050 -0.018 0.000 0.866 349 N CB 0.076 38.544 38.487 -0.032 0.000 0.970 349 N HN 0.168 nan 8.380 nan 0.000 0.462 350 G N -1.453 107.324 108.800 -0.037 0.000 2.176 350 G HA2 -0.315 3.645 3.960 0.001 0.000 0.232 350 G HA3 -0.315 3.645 3.960 0.001 0.000 0.232 350 G C 0.997 175.847 174.900 -0.083 0.000 0.986 350 G CA 0.527 45.606 45.100 -0.035 0.000 0.643 350 G HN 0.358 nan 8.290 nan 0.000 0.522 351 T N 0.368 114.792 114.554 -0.217 0.000 2.708 351 T HA 0.103 4.453 4.350 0.001 0.000 0.266 351 T C 0.971 175.459 174.700 -0.354 0.000 1.037 351 T CA 1.204 63.067 62.100 -0.396 0.000 1.146 351 T CB -0.169 68.239 68.868 -0.767 0.000 0.865 351 T HN 0.368 nan 8.240 nan 0.000 0.435 352 F N 1.972 121.946 119.950 0.039 0.000 2.390 352 F HA 0.281 4.808 4.527 0.001 0.000 0.361 352 F C 1.607 177.434 175.800 0.044 0.000 1.124 352 F CA -0.974 57.052 58.000 0.044 0.000 1.149 352 F CB 0.800 39.817 39.000 0.027 0.000 1.160 352 F HN -0.055 nan 8.300 nan 0.000 0.501 353 T N 3.510 118.194 114.554 0.216 0.000 2.777 353 T HA -0.037 4.314 4.350 0.001 0.000 0.266 353 T C 0.629 175.376 174.700 0.078 0.000 1.040 353 T CA 1.128 63.293 62.100 0.108 0.000 1.141 353 T CB -0.169 68.739 68.868 0.067 0.000 0.868 353 T HN 0.560 nan 8.240 nan 0.000 0.444 354 I N -2.426 118.212 120.570 0.113 0.000 3.074 354 I HA 0.760 4.931 4.170 0.001 0.000 0.310 354 I C -1.687 174.484 176.117 0.090 0.000 1.153 354 I CA -1.577 59.775 61.300 0.086 0.000 0.993 354 I CB 2.467 40.509 38.000 0.070 0.000 1.237 354 I HN -0.339 nan 8.210 nan 0.000 0.443 355 V N 2.680 122.636 119.914 0.071 0.000 2.483 355 V HA 0.807 4.928 4.120 0.001 0.000 0.297 355 V C 0.436 176.567 176.094 0.062 0.000 1.027 355 V CA -0.075 62.246 62.300 0.036 0.000 0.855 355 V CB 1.192 33.027 31.823 0.020 0.000 0.995 355 V HN 1.051 nan 8.190 nan 0.000 0.424 356 G N 2.095 110.932 108.800 0.062 0.000 2.735 356 G HA2 0.543 4.503 3.960 0.001 0.000 0.301 356 G HA3 0.543 4.503 3.960 0.001 0.000 0.301 356 G C 0.690 175.641 174.900 0.085 0.000 1.279 356 G CA 0.243 45.406 45.100 0.105 0.000 1.019 356 G HN 0.754 nan 8.290 nan 0.000 0.497 357 S N -1.464 114.314 115.700 0.131 0.000 2.483 357 S HA 0.072 4.543 4.470 0.001 0.000 0.221 357 S C 0.834 175.535 174.600 0.168 0.000 1.030 357 S CA 1.098 59.381 58.200 0.139 0.000 0.925 357 S CB 0.007 63.313 63.200 0.177 0.000 0.795 357 S HN 0.762 nan 8.310 nan 0.000 0.511 358 D N 1.453 121.993 120.400 0.233 0.000 2.689 358 D HA -0.250 4.391 4.640 0.001 0.000 0.237 358 D C -0.258 176.275 176.300 0.389 0.000 1.148 358 D CA 0.656 54.869 54.000 0.356 0.000 0.656 358 D CB -2.364 38.567 40.800 0.218 0.000 1.050 358 D HN 0.843 nan 8.370 nan 0.000 0.426 359 H N 0.396 119.631 119.070 0.274 0.000 3.026 359 H HA 0.390 4.946 4.556 0.001 0.000 0.289 359 H C -0.637 174.835 175.328 0.239 0.000 1.022 359 H CA 0.548 56.713 56.048 0.195 0.000 1.477 359 H CB 0.392 30.234 29.762 0.135 0.000 1.510 359 H HN 0.273 nan 8.280 nan 0.000 0.535 360 C N 5.434 124.587 119.300 -0.245 0.000 2.887 360 C HA 0.371 4.832 4.460 0.001 0.000 0.379 360 C C -1.116 173.604 174.990 -0.450 0.000 1.064 360 C CA -0.506 58.379 59.018 -0.221 0.000 1.282 360 C CB -0.226 27.520 27.740 0.009 0.000 1.749 360 C HN 0.904 nan 8.230 nan 0.000 0.489 361 S N 4.528 119.837 115.700 -0.651 0.000 2.449 361 S HA 0.785 5.255 4.470 0.001 0.000 0.310 361 S C -1.403 172.773 174.600 -0.707 0.000 1.096 361 S CA -0.318 57.527 58.200 -0.592 0.000 1.095 361 S CB 0.823 63.710 63.200 -0.522 0.000 1.007 361 S HN 0.687 nan 8.310 nan 0.000 0.474 362 Y N 0.955 121.221 120.300 -0.058 0.000 2.457 362 Y HA 0.389 4.940 4.550 0.001 0.000 0.343 362 Y C 0.337 176.327 175.900 0.151 0.000 0.994 362 Y CA -1.217 56.906 58.100 0.038 0.000 1.031 362 Y CB 1.283 39.777 38.460 0.058 0.000 1.246 362 Y HN 0.484 nan 8.280 nan 0.000 0.449 363 N N 1.060 119.927 118.700 0.279 0.000 2.482 363 N HA -0.027 4.713 4.740 0.001 0.000 0.260 363 N C -0.091 175.614 175.510 0.326 0.000 1.236 363 N CA 0.174 53.397 53.050 0.289 0.000 0.938 363 N CB 0.786 39.384 38.487 0.185 0.000 1.128 363 N HN 0.826 nan 8.380 nan 0.000 0.448 364 Y N 0.321 120.688 120.300 0.111 0.000 2.535 364 Y HA 0.194 4.744 4.550 0.001 0.000 0.264 364 Y C 0.889 176.705 175.900 -0.140 0.000 1.087 364 Y CA 0.428 58.452 58.100 -0.126 0.000 1.285 364 Y CB 0.237 38.266 38.460 -0.718 0.000 1.200 364 Y HN 0.573 nan 8.280 nan 0.000 0.514 365 Y N 1.034 121.450 120.300 0.194 0.000 2.457 365 Y HA 0.163 4.713 4.550 0.001 0.000 0.263 365 Y C -0.138 175.743 175.900 -0.031 0.000 1.164 365 Y CA -0.315 57.828 58.100 0.072 0.000 1.274 365 Y CB 0.293 38.841 38.460 0.147 0.000 1.097 365 Y HN 0.102 nan 8.280 nan 0.000 0.523 366 E N -0.717 119.521 120.200 0.064 0.000 2.222 366 E HA 0.351 4.702 4.350 0.001 0.000 0.267 366 E C -0.417 176.119 176.600 -0.106 0.000 0.884 366 E CA -0.844 55.545 56.400 -0.019 0.000 0.764 366 E CB 1.590 31.311 29.700 0.034 0.000 1.169 366 E HN -0.051 nan 8.360 nan 0.000 0.413 367 K N 1.193 121.473 120.400 -0.201 0.000 2.355 367 K HA 0.053 4.373 4.320 0.001 0.000 0.198 367 K C 0.934 177.482 176.600 -0.087 0.000 1.039 367 K CA 0.878 57.000 56.287 -0.276 0.000 1.075 367 K CB 0.689 32.906 32.500 -0.472 0.000 0.870 367 K HN 0.771 nan 8.250 nan 0.000 0.540 368 T N -1.606 112.917 114.554 -0.051 0.000 3.039 368 T HA -0.008 4.342 4.350 0.001 0.000 0.250 368 T C 1.279 175.984 174.700 0.008 0.000 1.052 368 T CA -0.010 62.075 62.100 -0.025 0.000 1.125 368 T CB 0.000 68.852 68.868 -0.027 0.000 0.908 368 T HN 0.053 nan 8.240 nan 0.000 0.473 369 S N 1.959 117.675 115.700 0.027 0.000 2.632 369 S HA 0.267 4.737 4.470 0.001 0.000 0.267 369 S C 1.514 176.149 174.600 0.058 0.000 1.276 369 S CA 0.057 58.282 58.200 0.042 0.000 0.998 369 S CB 0.990 64.220 63.200 0.050 0.000 0.953 369 S HN 0.489 nan 8.310 nan 0.000 0.547 370 T N -1.616 112.972 114.554 0.057 0.000 3.025 370 T HA 0.056 4.407 4.350 0.001 0.000 0.270 370 T C 1.142 175.905 174.700 0.106 0.000 1.126 370 T CA 0.727 62.865 62.100 0.064 0.000 1.105 370 T CB -0.515 68.386 68.868 0.055 0.000 0.884 370 T HN 0.952 nan 8.240 nan 0.000 0.522 371 A N 0.649 123.548 122.820 0.131 0.000 2.545 371 A HA 0.609 4.930 4.320 0.001 0.000 0.277 371 A C 0.944 178.685 177.584 0.261 0.000 1.301 371 A CA -0.465 51.703 52.037 0.218 0.000 0.935 371 A CB -0.032 19.055 19.000 0.145 0.000 1.093 371 A HN 0.413 nan 8.150 nan 0.000 0.519 372 S N -0.582 115.232 115.700 0.190 0.000 2.646 372 S HA 0.328 4.799 4.470 0.001 0.000 0.276 372 S C 1.115 175.814 174.600 0.165 0.000 1.222 372 S CA -0.590 57.733 58.200 0.205 0.000 1.014 372 S CB 0.746 64.056 63.200 0.184 0.000 0.991 372 S HN 0.330 nan 8.310 nan 0.000 0.533 373 K N 1.420 121.929 120.400 0.181 0.000 2.148 373 K HA -0.048 4.272 4.320 0.001 0.000 0.204 373 K C 1.388 178.070 176.600 0.137 0.000 1.050 373 K CA 1.190 57.523 56.287 0.077 0.000 0.942 373 K CB -0.436 32.095 32.500 0.052 0.000 0.724 373 K HN 0.695 nan 8.250 nan 0.000 0.446 374 H N 0.241 119.426 119.070 0.192 0.000 2.563 374 H HA 0.005 4.561 4.556 0.001 0.000 0.272 374 H C 1.911 177.297 175.328 0.096 0.000 1.005 374 H CA 0.261 56.390 56.048 0.134 0.000 1.171 374 H CB 0.063 29.797 29.762 -0.045 0.000 1.351 374 H HN 0.173 nan 8.280 nan 0.000 0.602 375 R N 1.474 122.054 120.500 0.133 0.000 2.211 375 R HA -0.134 4.207 4.340 0.001 0.000 0.240 375 R C 2.076 178.372 176.300 -0.006 0.000 1.144 375 R CA 0.953 57.081 56.100 0.047 0.000 0.992 375 R CB -0.062 30.243 30.300 0.008 0.000 0.869 375 R HN 0.272 nan 8.270 nan 0.000 0.462 376 A N 0.204 123.017 122.820 -0.013 0.000 2.067 376 A HA -0.054 4.266 4.320 0.001 0.000 0.219 376 A C 0.366 177.728 177.584 -0.371 0.000 1.158 376 A CA 0.571 52.529 52.037 -0.131 0.000 0.661 376 A CB -0.127 18.834 19.000 -0.065 0.000 0.801 376 A HN 0.239 nan 8.150 nan 0.000 0.452 377 F N 0.417 120.265 119.950 -0.170 0.000 2.335 377 F HA 0.421 4.948 4.527 0.001 0.000 0.365 377 F C 0.044 175.756 175.800 -0.146 0.000 1.122 377 F CA -0.653 57.239 58.000 -0.179 0.000 1.151 377 F CB 0.984 39.855 39.000 -0.216 0.000 1.282 377 F HN -0.016 nan 8.300 nan 0.000 0.513 378 D N 5.204 125.577 120.400 -0.044 0.000 2.586 378 D HA 0.234 4.874 4.640 0.001 0.000 0.254 378 D C -2.181 174.059 176.300 -0.100 0.000 1.248 378 D CA -1.825 52.129 54.000 -0.077 0.000 0.843 378 D CB 1.362 42.081 40.800 -0.135 0.000 1.332 378 D HN 0.097 nan 8.370 nan 0.000 0.523 379 P HA -0.069 nan 4.420 nan 0.000 0.215 379 P C 0.882 178.143 177.300 -0.066 0.000 1.157 379 P CA 0.979 64.047 63.100 -0.053 0.000 0.863 379 P CB 0.454 32.142 31.700 -0.021 0.000 0.787 380 E N -1.353 118.813 120.200 -0.057 0.000 2.472 380 E HA -0.121 4.229 4.350 0.001 0.000 0.200 380 E C 1.060 177.619 176.600 -0.069 0.000 1.046 380 E CA 0.443 56.811 56.400 -0.054 0.000 0.871 380 E CB -0.561 29.113 29.700 -0.042 0.000 0.806 380 E HN 0.140 nan 8.360 nan 0.000 0.533 381 N N 0.310 118.953 118.700 -0.096 0.000 2.234 381 N HA 0.030 4.770 4.740 0.001 0.000 0.227 381 N C -0.864 174.541 175.510 -0.176 0.000 1.151 381 N CA -0.083 52.894 53.050 -0.122 0.000 0.865 381 N CB 0.256 38.665 38.487 -0.129 0.000 1.066 381 N HN -0.105 nan 8.380 nan 0.000 0.515 382 N N 0.350 118.955 118.700 -0.158 0.000 2.740 382 N HA -0.205 4.535 4.740 0.001 0.000 0.248 382 N C -1.407 173.907 175.510 -0.326 0.000 1.062 382 N CA 0.952 53.897 53.050 -0.174 0.000 0.704 382 N CB -0.946 37.469 38.487 -0.120 0.000 0.968 382 N HN 0.454 nan 8.380 nan 0.000 0.547 383 K N 0.183 120.352 120.400 -0.385 0.000 2.471 383 K HA 0.404 4.725 4.320 0.001 0.000 0.252 383 K C -0.172 176.255 176.600 -0.288 0.000 0.938 383 K CA -0.743 55.187 56.287 -0.595 0.000 0.796 383 K CB 1.327 33.328 32.500 -0.832 0.000 1.161 383 K HN 0.044 nan 8.250 nan 0.000 0.425 384 N N 1.628 120.206 118.700 -0.204 0.000 2.365 384 N HA 0.116 4.856 4.740 0.001 0.000 0.257 384 N C 0.465 175.737 175.510 -0.396 0.000 1.287 384 N CA 0.271 53.232 53.050 -0.148 0.000 0.882 384 N CB 1.632 40.103 38.487 -0.027 0.000 1.250 384 N HN 1.017 nan 8.380 nan 0.000 0.507 385 G N 0.949 109.294 108.800 -0.759 0.000 2.176 385 G HA2 -0.261 3.700 3.960 0.001 0.000 0.232 385 G HA3 -0.261 3.700 3.960 0.001 0.000 0.232 385 G C -0.116 174.617 174.900 -0.279 0.000 0.986 385 G CA -0.302 44.058 45.100 -1.234 0.000 0.643 385 G HN 0.332 nan 8.290 nan 0.000 0.522 386 E N -0.040 120.108 120.200 -0.086 0.000 2.437 386 E HA 0.362 4.713 4.350 0.001 0.000 0.263 386 E C 1.423 177.971 176.600 -0.087 0.000 1.030 386 E CA 0.184 56.547 56.400 -0.062 0.000 0.934 386 E CB 0.004 29.603 29.700 -0.168 0.000 0.943 386 E HN 0.565 nan 8.360 nan 0.000 0.444 387 F N 2.345 122.294 119.950 -0.002 0.000 2.154 387 F HA -0.226 4.302 4.527 0.001 0.000 0.301 387 F C 2.051 177.792 175.800 -0.098 0.000 1.087 387 F CA 1.368 59.356 58.000 -0.020 0.000 1.274 387 F CB -0.279 38.752 39.000 0.051 0.000 1.009 387 F HN 0.381 nan 8.300 nan 0.000 0.485 388 R N 0.198 120.236 120.500 -0.769 0.000 2.133 388 R HA -0.236 4.104 4.340 0.001 0.000 0.247 388 R C 1.716 177.740 176.300 -0.460 0.000 1.151 388 R CA 2.293 57.989 56.100 -0.673 0.000 0.971 388 R CB -0.864 28.802 30.300 -1.056 0.000 0.866 388 R HN 0.539 nan 8.270 nan 0.000 0.447 389 Y N 0.012 120.216 120.300 -0.160 0.000 2.490 389 Y HA 0.211 4.762 4.550 0.001 0.000 0.281 389 Y C 0.521 176.361 175.900 -0.101 0.000 1.174 389 Y CA -0.607 57.417 58.100 -0.127 0.000 1.295 389 Y CB 0.347 38.708 38.460 -0.166 0.000 1.062 389 Y HN -0.065 nan 8.280 nan 0.000 0.522 390 I N 4.550 125.133 120.570 0.022 0.000 2.436 390 I HA 0.092 4.263 4.170 0.001 0.000 0.289 390 I C -2.105 173.925 176.117 -0.146 0.000 1.083 390 I CA -2.177 59.107 61.300 -0.027 0.000 1.372 390 I CB 0.467 38.430 38.000 -0.062 0.000 1.408 390 I HN -0.160 nan 8.210 nan 0.000 0.516 391 P HA -0.032 nan 4.420 nan 0.000 0.261 391 P C -0.885 176.186 177.300 -0.381 0.000 1.183 391 P CA 0.297 63.078 63.100 -0.531 0.000 0.761 391 P CB 0.223 31.171 31.700 -1.253 0.000 0.785 392 N N 1.815 120.395 118.700 -0.201 0.000 2.444 392 N HA 0.499 5.240 4.740 0.001 0.000 0.271 392 N C 0.311 175.887 175.510 0.110 0.000 1.069 392 N CA -0.123 52.888 53.050 -0.066 0.000 0.965 392 N CB 0.813 39.276 38.487 -0.042 0.000 1.092 392 N HN 0.593 nan 8.380 nan 0.000 0.476 393 G N 1.383 110.251 108.800 0.113 0.000 2.352 393 G HA2 0.184 4.145 3.960 0.001 0.000 0.303 393 G HA3 0.184 4.145 3.960 0.001 0.000 0.303 393 G C -1.742 173.213 174.900 0.092 0.000 1.593 393 G CA -0.892 44.291 45.100 0.137 0.000 0.963 393 G HN 0.344 nan 8.290 nan 0.000 0.685 394 L N 0.490 121.726 121.223 0.022 0.000 2.381 394 L HA 0.589 4.929 4.340 0.001 0.000 0.268 394 L C -2.494 174.301 176.870 -0.125 0.000 0.997 394 L CA -2.381 52.444 54.840 -0.026 0.000 0.818 394 L CB 2.750 44.807 42.059 -0.003 0.000 1.310 394 L HN 0.262 nan 8.230 nan 0.000 0.416 395 P HA 0.187 nan 4.420 nan 0.000 0.271 395 P C 0.330 177.728 177.300 0.163 0.000 1.220 395 P CA 0.107 63.103 63.100 -0.173 0.000 0.768 395 P CB 1.064 32.696 31.700 -0.114 0.000 0.848 396 G N 1.269 110.319 108.800 0.417 0.000 3.934 396 G HA2 -0.045 3.916 3.960 0.001 0.000 0.212 396 G HA3 -0.045 3.916 3.960 0.001 0.000 0.212 396 G C 0.912 175.974 174.900 0.270 0.000 1.126 396 G CA 0.082 45.386 45.100 0.340 0.000 0.877 396 G HN 0.430 nan 8.290 nan 0.000 0.556 397 V N 0.583 120.667 119.914 0.284 0.000 2.594 397 V HA -0.130 3.990 4.120 0.001 0.000 0.253 397 V C 2.556 178.630 176.094 -0.033 0.000 1.069 397 V CA 2.481 64.769 62.300 -0.021 0.000 1.082 397 V CB -0.134 31.453 31.823 -0.394 0.000 0.680 397 V HN 0.523 nan 8.190 nan 0.000 0.469 398 C N 0.500 119.813 119.300 0.021 0.000 2.500 398 C HA -0.067 4.393 4.460 0.001 0.000 0.279 398 C C 2.992 177.981 174.990 -0.003 0.000 1.288 398 C CA 1.584 60.599 59.018 -0.006 0.000 1.710 398 C CB -1.114 26.659 27.740 0.054 0.000 2.052 398 C HN 0.742 nan 8.230 nan 0.000 0.488 399 T N -1.191 113.419 114.554 0.093 0.000 3.088 399 T HA -0.021 4.329 4.350 0.001 0.000 0.259 399 T C 1.897 176.587 174.700 -0.017 0.000 1.122 399 T CA 0.747 62.895 62.100 0.081 0.000 1.095 399 T CB -0.564 68.363 68.868 0.098 0.000 0.930 399 T HN 0.669 nan 8.240 nan 0.000 0.508 400 R N 0.910 121.408 120.500 -0.004 0.000 2.097 400 R HA -0.095 4.246 4.340 0.001 0.000 0.236 400 R C 2.384 178.700 176.300 0.028 0.000 1.135 400 R CA 1.872 57.974 56.100 0.004 0.000 0.934 400 R CB -0.363 29.952 30.300 0.025 0.000 0.846 400 R HN 0.375 nan 8.270 nan 0.000 0.431 401 M N -0.402 119.213 119.600 0.025 0.000 2.099 401 M HA -0.059 4.421 4.480 0.001 0.000 0.262 401 M C -0.696 175.740 176.300 0.226 0.000 1.067 401 M CA 1.508 56.888 55.300 0.133 0.000 1.124 401 M CB -1.080 31.616 32.600 0.159 0.000 1.353 401 M HN 0.114 nan 8.290 nan 0.000 0.410 402 P HA -0.087 nan 4.420 nan 0.000 0.217 402 P C 1.648 179.099 177.300 0.252 0.000 1.150 402 P CA 1.141 64.366 63.100 0.208 0.000 0.832 402 P CB -0.191 31.474 31.700 -0.059 0.000 0.787 403 L N -1.382 119.945 121.223 0.173 0.000 2.083 403 L HA -0.152 4.189 4.340 0.001 0.000 0.209 403 L C 2.419 179.473 176.870 0.308 0.000 1.083 403 L CA 1.174 56.136 54.840 0.202 0.000 0.752 403 L CB -0.813 41.207 42.059 -0.066 0.000 0.899 403 L HN 0.007 nan 8.230 nan 0.000 0.433 404 L N -1.582 119.788 121.223 0.245 0.000 2.109 404 L HA -0.237 4.103 4.340 0.001 0.000 0.207 404 L C 2.532 179.541 176.870 0.231 0.000 1.086 404 L CA 1.619 56.633 54.840 0.289 0.000 0.760 404 L CB -0.739 41.443 42.059 0.205 0.000 0.910 404 L HN 0.279 nan 8.230 nan 0.000 0.437 405 Y N 1.248 121.563 120.300 0.026 0.000 2.097 405 Y HA -0.349 4.202 4.550 0.001 0.000 0.282 405 Y C 2.590 178.511 175.900 0.035 0.000 1.152 405 Y CA 2.281 60.319 58.100 -0.103 0.000 1.136 405 Y CB 0.025 38.205 38.460 -0.467 0.000 0.975 405 Y HN 0.256 nan 8.280 nan 0.000 0.498 406 D N -0.993 119.598 120.400 0.319 0.000 2.087 406 D HA -0.222 4.418 4.640 0.001 0.000 0.203 406 D C 1.923 178.190 176.300 -0.056 0.000 0.976 406 D CA 1.965 56.042 54.000 0.128 0.000 0.865 406 D CB -0.855 39.996 40.800 0.086 0.000 1.005 406 D HN 0.387 nan 8.370 nan 0.000 0.449 407 Y N 0.395 120.745 120.300 0.083 0.000 2.352 407 Y HA 0.100 4.651 4.550 0.001 0.000 0.292 407 Y C 2.327 178.090 175.900 -0.227 0.000 1.136 407 Y CA 1.072 59.175 58.100 0.006 0.000 1.227 407 Y CB -0.488 38.076 38.460 0.173 0.000 0.991 407 Y HN 0.113 nan 8.280 nan 0.000 0.545 408 G N -1.034 107.799 108.800 0.055 0.000 2.572 408 G HA2 -0.254 3.706 3.960 0.001 0.000 0.214 408 G HA3 -0.254 3.706 3.960 0.001 0.000 0.214 408 G C 1.425 176.218 174.900 -0.178 0.000 1.246 408 G CA 0.757 45.766 45.100 -0.151 0.000 0.835 408 G HN 0.398 nan 8.290 nan 0.000 0.551 409 Y N 1.105 121.266 120.300 -0.233 0.000 2.130 409 Y HA 0.131 4.682 4.550 0.001 0.000 0.287 409 Y C 2.558 178.291 175.900 -0.279 0.000 1.124 409 Y CA 1.356 59.268 58.100 -0.313 0.000 1.118 409 Y CB -0.494 37.659 38.460 -0.512 0.000 0.994 409 Y HN 0.061 nan 8.280 nan 0.000 0.497 410 L N 0.141 120.993 121.223 -0.617 0.000 2.141 410 L HA -0.138 4.202 4.340 0.001 0.000 0.209 410 L C 2.310 178.931 176.870 -0.415 0.000 1.094 410 L CA 1.414 55.890 54.840 -0.607 0.000 0.763 410 L CB -0.361 41.547 42.059 -0.252 0.000 0.908 410 L HN 0.163 nan 8.230 nan 0.000 0.437 411 R N -0.526 119.770 120.500 -0.339 0.000 2.317 411 R HA 0.127 4.467 4.340 0.001 0.000 0.208 411 R C 1.212 177.339 176.300 -0.289 0.000 0.914 411 R CA 0.585 56.515 56.100 -0.284 0.000 1.060 411 R CB 0.406 30.548 30.300 -0.263 0.000 1.015 411 R HN 0.433 nan 8.270 nan 0.000 0.498 412 G N 1.013 109.615 108.800 -0.332 0.000 2.157 412 G HA2 -0.254 3.706 3.960 0.001 0.000 0.248 412 G HA3 -0.254 3.706 3.960 0.001 0.000 0.248 412 G C 0.586 175.301 174.900 -0.308 0.000 0.979 412 G CA 0.207 45.136 45.100 -0.284 0.000 0.650 412 G HN 0.297 nan 8.290 nan 0.000 0.529 413 N N -0.682 117.722 118.700 -0.493 0.000 2.409 413 N HA 0.085 4.825 4.740 0.001 0.000 0.179 413 N C 0.609 175.864 175.510 -0.426 0.000 1.032 413 N CA 0.705 53.319 53.050 -0.727 0.000 0.898 413 N CB 0.225 37.657 38.487 -1.758 0.000 0.971 413 N HN 0.452 nan 8.380 nan 0.000 0.441 414 L N 0.798 121.859 121.223 -0.270 0.000 2.325 414 L HA 0.215 4.556 4.340 0.001 0.000 0.278 414 L C 1.544 178.396 176.870 -0.030 0.000 1.023 414 L CA -0.088 54.743 54.840 -0.015 0.000 0.811 414 L CB 1.517 43.626 42.059 0.084 0.000 1.249 414 L HN 0.016 nan 8.230 nan 0.000 0.431 415 T N -1.151 113.408 114.554 0.009 0.000 2.788 415 T HA 0.007 4.357 4.350 0.001 0.000 0.268 415 T C 0.657 175.364 174.700 0.012 0.000 1.044 415 T CA 1.125 63.224 62.100 -0.001 0.000 1.139 415 T CB -0.327 68.546 68.868 0.008 0.000 0.867 415 T HN 0.668 nan 8.240 nan 0.000 0.454 416 S N -1.246 114.467 115.700 0.022 0.000 2.636 416 S HA 0.532 5.003 4.470 0.001 0.000 0.268 416 S C 0.487 175.032 174.600 -0.091 0.000 1.159 416 S CA -0.993 57.217 58.200 0.016 0.000 0.815 416 S CB 1.078 64.263 63.200 -0.025 0.000 1.130 416 S HN -0.126 nan 8.310 nan 0.000 0.471 417 M N 0.552 119.957 119.600 -0.325 0.000 2.279 417 M HA 0.054 4.535 4.480 0.001 0.000 0.264 417 M C 1.879 177.978 176.300 -0.335 0.000 1.062 417 M CA 1.562 56.504 55.300 -0.597 0.000 1.099 417 M CB -1.496 30.442 32.600 -1.104 0.000 1.394 417 M HN 0.756 nan 8.290 nan 0.000 0.426 418 M N -0.658 118.815 119.600 -0.211 0.000 2.175 418 M HA -0.200 4.281 4.480 0.001 0.000 0.264 418 M C 2.054 178.313 176.300 -0.069 0.000 1.063 418 M CA 1.402 56.632 55.300 -0.116 0.000 1.119 418 M CB -0.390 32.168 32.600 -0.069 0.000 1.377 418 M HN -0.005 nan 8.290 nan 0.000 0.415 419 K N 1.135 121.504 120.400 -0.052 0.000 2.103 419 K HA -0.059 4.262 4.320 0.001 0.000 0.204 419 K C 1.641 178.244 176.600 0.004 0.000 1.052 419 K CA 1.032 57.315 56.287 -0.005 0.000 0.945 419 K CB -0.466 32.048 32.500 0.023 0.000 0.722 419 K HN 0.283 nan 8.250 nan 0.000 0.443 420 L N -0.087 121.116 121.223 -0.034 0.000 1.970 420 L HA -0.170 4.170 4.340 0.001 0.000 0.212 420 L C 1.910 178.772 176.870 -0.013 0.000 1.071 420 L CA 1.494 56.319 54.840 -0.024 0.000 0.751 420 L CB -0.387 41.602 42.059 -0.116 0.000 0.889 420 L HN 0.020 nan 8.230 nan 0.000 0.432 421 V N 0.059 119.943 119.914 -0.049 0.000 2.287 421 V HA -0.334 3.786 4.120 0.001 0.000 0.248 421 V C 2.534 178.635 176.094 0.011 0.000 1.053 421 V CA 2.195 64.489 62.300 -0.011 0.000 1.027 421 V CB -0.766 31.040 31.823 -0.030 0.000 0.646 421 V HN 0.594 nan 8.190 nan 0.000 0.447 422 E N 0.383 120.584 120.200 0.002 0.000 2.065 422 E HA -0.267 4.083 4.350 0.001 0.000 0.201 422 E C 2.127 178.737 176.600 0.017 0.000 1.016 422 E CA 2.447 58.851 56.400 0.006 0.000 0.818 422 E CB -0.175 29.527 29.700 0.003 0.000 0.749 422 E HN 0.797 nan 8.360 nan 0.000 0.453 423 I N -2.224 118.367 120.570 0.035 0.000 2.852 423 I HA -0.071 4.100 4.170 0.001 0.000 0.264 423 I C 1.909 178.060 176.117 0.057 0.000 1.179 423 I CA 0.565 61.897 61.300 0.052 0.000 1.480 423 I CB -0.065 37.984 38.000 0.083 0.000 1.111 423 I HN -0.008 nan 8.210 nan 0.000 0.441 424 Q N 0.453 120.287 119.800 0.056 0.000 2.376 424 Q HA 0.094 4.434 4.340 0.001 0.000 0.206 424 Q C 1.763 177.801 176.000 0.063 0.000 0.921 424 Q CA 1.158 57.000 55.803 0.064 0.000 0.911 424 Q CB 0.880 29.662 28.738 0.073 0.000 1.032 424 Q HN 0.674 nan 8.270 nan 0.000 0.510 425 C N -1.572 117.763 119.300 0.057 0.000 2.726 425 C HA 0.136 4.597 4.460 0.001 0.000 0.380 425 C C 2.549 177.579 174.990 0.066 0.000 1.691 425 C CA 0.256 59.312 59.018 0.062 0.000 2.388 425 C CB -0.224 27.554 27.740 0.064 0.000 2.227 425 C HN 0.347 nan 8.230 nan 0.000 0.647 426 T N 2.137 116.724 114.554 0.054 0.000 2.809 426 T HA -0.086 4.265 4.350 0.001 0.000 0.260 426 T C 1.515 176.209 174.700 -0.010 0.000 1.039 426 T CA 1.517 63.648 62.100 0.053 0.000 1.141 426 T CB -0.393 68.498 68.868 0.037 0.000 0.869 426 T HN 0.339 nan 8.240 nan 0.000 0.437 427 N N 1.482 120.158 118.700 -0.039 0.000 2.120 427 N HA -0.027 4.713 4.740 0.001 0.000 0.188 427 N C -1.047 174.396 175.510 -0.112 0.000 1.024 427 N CA 0.949 53.934 53.050 -0.108 0.000 0.852 427 N CB -1.443 36.985 38.487 -0.097 0.000 1.003 427 N HN 0.314 nan 8.380 nan 0.000 0.424 428 P HA -0.113 nan 4.420 nan 0.000 0.216 428 P C 1.034 178.394 177.300 0.100 0.000 1.153 428 P CA 1.639 64.786 63.100 0.079 0.000 0.858 428 P CB -0.076 31.705 31.700 0.136 0.000 0.789 429 A N -0.091 122.779 122.820 0.083 0.000 1.898 429 A HA -0.195 4.126 4.320 0.001 0.000 0.216 429 A C 2.183 179.828 177.584 0.101 0.000 1.181 429 A CA 1.768 53.883 52.037 0.130 0.000 0.620 429 A CB -1.026 18.099 19.000 0.208 0.000 0.819 429 A HN 0.137 nan 8.150 nan 0.000 0.442 430 K N -0.862 119.523 120.400 -0.025 0.000 2.057 430 K HA -0.025 4.295 4.320 0.001 0.000 0.206 430 K C 1.780 178.140 176.600 -0.399 0.000 1.050 430 K CA 1.301 57.474 56.287 -0.190 0.000 0.935 430 K CB -0.315 31.959 32.500 -0.378 0.000 0.715 430 K HN 0.249 nan 8.250 nan 0.000 0.439 431 V N 0.230 119.872 119.914 -0.453 0.000 2.951 431 V HA -0.129 3.992 4.120 0.001 0.000 0.255 431 V C 0.598 176.345 176.094 -0.579 0.000 1.088 431 V CA 1.222 63.129 62.300 -0.655 0.000 1.109 431 V CB -0.130 31.188 31.823 -0.843 0.000 0.724 431 V HN 0.278 nan 8.190 nan 0.000 0.471 432 Y N -0.271 119.955 120.300 -0.124 0.000 2.658 432 Y HA 0.454 5.005 4.550 0.001 0.000 0.276 432 Y C 1.590 177.446 175.900 -0.072 0.000 1.167 432 Y CA 0.228 58.282 58.100 -0.075 0.000 1.230 432 Y CB 0.498 38.941 38.460 -0.029 0.000 1.144 432 Y HN 0.268 nan 8.280 nan 0.000 0.529 433 G N 0.948 109.773 108.800 0.042 0.000 2.198 433 G HA2 -0.331 3.630 3.960 0.001 0.000 0.260 433 G HA3 -0.331 3.630 3.960 0.001 0.000 0.260 433 G C 0.465 175.409 174.900 0.074 0.000 1.025 433 G CA 0.588 45.724 45.100 0.060 0.000 0.769 433 G HN 0.497 nan 8.290 nan 0.000 0.507 434 M N -1.163 118.493 119.600 0.093 0.000 2.356 434 M HA 0.338 4.818 4.480 0.001 0.000 0.262 434 M C 0.478 176.837 176.300 0.097 0.000 1.097 434 M CA -0.252 55.081 55.300 0.055 0.000 0.991 434 M CB 0.611 33.227 32.600 0.027 0.000 1.450 434 M HN 0.305 nan 8.290 nan 0.000 0.495 435 Y N 2.289 122.619 120.300 0.049 0.000 2.323 435 Y HA 0.354 4.904 4.550 0.001 0.000 0.331 435 Y C -1.671 174.265 175.900 0.060 0.000 1.092 435 Y CA -1.749 56.394 58.100 0.072 0.000 1.150 435 Y CB 1.106 39.656 38.460 0.150 0.000 1.200 435 Y HN -0.003 nan 8.280 nan 0.000 0.472 436 P HA -0.009 nan 4.420 nan 0.000 0.261 436 P C 0.847 177.866 177.300 -0.468 0.000 1.268 436 P CA 0.432 62.841 63.100 -1.152 0.000 0.833 436 P CB 0.338 31.412 31.700 -1.044 0.000 1.231 437 Q N 0.410 120.065 119.800 -0.241 0.000 2.173 437 Q HA -0.166 4.174 4.340 0.001 0.000 0.208 437 Q C 0.068 176.007 176.000 -0.102 0.000 0.989 437 Q CA 1.428 57.147 55.803 -0.140 0.000 0.872 437 Q CB 0.078 28.758 28.738 -0.098 0.000 0.909 437 Q HN 0.052 nan 8.270 nan 0.000 0.420 438 K N -2.405 117.954 120.400 -0.069 0.000 2.328 438 K HA 0.475 4.796 4.320 0.001 0.000 0.246 438 K C -0.147 176.492 176.600 0.065 0.000 0.955 438 K CA 0.313 56.596 56.287 -0.007 0.000 0.817 438 K CB 1.901 34.404 32.500 0.006 0.000 1.208 438 K HN 0.139 nan 8.250 nan 0.000 0.432 439 G N 0.073 108.920 108.800 0.077 0.000 2.213 439 G HA2 -0.200 3.761 3.960 0.001 0.000 0.226 439 G HA3 -0.200 3.761 3.960 0.001 0.000 0.226 439 G C -0.066 174.918 174.900 0.140 0.000 0.992 439 G CA 0.320 45.499 45.100 0.133 0.000 0.632 439 G HN 0.586 nan 8.290 nan 0.000 0.511 440 S N -1.165 114.601 115.700 0.109 0.000 2.903 440 S HA 0.779 5.249 4.470 0.001 0.000 0.314 440 S C -0.684 173.943 174.600 0.046 0.000 1.177 440 S CA -0.624 57.637 58.200 0.102 0.000 0.859 440 S CB 1.573 64.875 63.200 0.170 0.000 1.265 440 S HN 0.571 nan 8.310 nan 0.000 0.584 441 I N 1.817 122.415 120.570 0.047 0.000 2.668 441 I HA 0.348 4.518 4.170 0.001 0.000 0.276 441 I C -1.542 174.588 176.117 0.022 0.000 1.139 441 I CA -0.035 61.278 61.300 0.022 0.000 1.133 441 I CB 0.214 38.227 38.000 0.022 0.000 1.327 441 I HN 0.189 nan 8.210 nan 0.000 0.520 442 L N 5.747 126.966 121.223 -0.005 0.000 2.316 442 L HA 0.522 4.862 4.340 0.001 0.000 0.280 442 L C -2.490 174.363 176.870 -0.028 0.000 1.006 442 L CA -1.979 52.852 54.840 -0.014 0.000 0.836 442 L CB 1.278 43.312 42.059 -0.042 0.000 1.221 442 L HN 0.107 nan 8.230 nan 0.000 0.418 443 P HA 0.024 nan 4.420 nan 0.000 0.261 443 P C 0.987 178.273 177.300 -0.023 0.000 1.183 443 P CA 0.810 63.895 63.100 -0.024 0.000 0.761 443 P CB 0.835 32.525 31.700 -0.016 0.000 0.785 444 G N 1.623 110.410 108.800 -0.021 0.000 2.184 444 G HA2 -0.289 3.671 3.960 0.001 0.000 0.264 444 G HA3 -0.289 3.671 3.960 0.001 0.000 0.264 444 G C 0.657 175.536 174.900 -0.036 0.000 0.975 444 G CA 0.418 45.506 45.100 -0.019 0.000 0.642 444 G HN 0.435 nan 8.290 nan 0.000 0.536 445 V N -0.327 119.556 119.914 -0.052 0.000 3.058 445 V HA 0.283 4.403 4.120 0.001 0.000 0.233 445 V C 1.519 177.559 176.094 -0.090 0.000 1.255 445 V CA 1.195 63.448 62.300 -0.079 0.000 1.267 445 V CB 0.500 32.260 31.823 -0.106 0.000 1.049 445 V HN 0.298 nan 8.190 nan 0.000 0.486 446 S N 1.747 117.399 115.700 -0.080 0.000 2.505 446 S HA 0.200 4.670 4.470 0.001 0.000 0.276 446 S C -0.386 174.182 174.600 -0.054 0.000 1.274 446 S CA -0.282 57.873 58.200 -0.075 0.000 1.053 446 S CB 0.350 63.517 63.200 -0.054 0.000 0.919 446 S HN 0.381 nan 8.310 nan 0.000 0.490 447 D N 2.521 122.889 120.400 -0.054 0.000 2.533 447 D HA 0.111 4.751 4.640 0.001 0.000 0.236 447 D C 0.304 176.585 176.300 -0.032 0.000 1.137 447 D CA 0.286 54.261 54.000 -0.041 0.000 0.867 447 D CB 0.414 41.189 40.800 -0.043 0.000 1.170 447 D HN 0.604 nan 8.370 nan 0.000 0.474 448 A N 3.392 126.196 122.820 -0.026 0.000 3.030 448 A HA 0.069 4.389 4.320 0.001 0.000 0.273 448 A C -0.344 177.228 177.584 -0.020 0.000 1.841 448 A CA -0.255 51.768 52.037 -0.025 0.000 1.479 448 A CB -0.297 18.689 19.000 -0.024 0.000 1.048 448 A HN 0.252 nan 8.150 nan 0.000 0.612 449 D N 1.390 121.778 120.400 -0.019 0.000 2.454 449 D HA 0.585 5.225 4.640 0.001 0.000 0.225 449 D C -0.418 175.872 176.300 -0.016 0.000 1.081 449 D CA 0.399 54.389 54.000 -0.017 0.000 0.864 449 D CB 0.901 41.692 40.800 -0.016 0.000 1.040 449 D HN 0.394 nan 8.370 nan 0.000 0.517 450 L N 1.153 122.361 121.223 -0.024 0.000 2.409 450 L HA 0.618 4.958 4.340 0.001 0.000 0.262 450 L C -0.778 176.057 176.870 -0.057 0.000 0.992 450 L CA -1.192 53.631 54.840 -0.027 0.000 0.817 450 L CB 2.457 44.498 42.059 -0.031 0.000 1.350 450 L HN -0.074 nan 8.230 nan 0.000 0.411 451 V N 2.823 122.694 119.914 -0.071 0.000 2.540 451 V HA 0.501 4.622 4.120 0.001 0.000 0.302 451 V C -0.308 175.682 176.094 -0.173 0.000 1.035 451 V CA -0.384 61.791 62.300 -0.208 0.000 0.873 451 V CB 2.116 33.699 31.823 -0.400 0.000 0.992 451 V HN 0.472 nan 8.190 nan 0.000 0.428 452 I N 3.823 124.273 120.570 -0.199 0.000 2.339 452 I HA 0.393 4.563 4.170 0.001 0.000 0.290 452 I C -0.394 175.582 176.117 -0.236 0.000 0.994 452 I CA -0.088 61.152 61.300 -0.101 0.000 1.191 452 I CB 1.142 39.102 38.000 -0.066 0.000 1.343 452 I HN 0.573 nan 8.210 nan 0.000 0.458 453 W N 4.494 125.749 121.300 -0.075 0.000 2.116 453 W HA 0.400 5.060 4.660 0.001 0.000 0.374 453 W C -0.124 176.255 176.519 -0.232 0.000 1.445 453 W CA -0.045 57.211 57.345 -0.148 0.000 1.582 453 W CB 0.148 29.536 29.460 -0.121 0.000 1.263 453 W HN 0.216 nan 8.180 nan 0.000 0.683 454 Y N 2.169 122.536 120.300 0.111 0.000 2.307 454 Y HA 0.230 4.781 4.550 0.001 0.000 0.324 454 Y C -1.452 174.424 175.900 -0.039 0.000 1.238 454 Y CA -2.132 55.906 58.100 -0.103 0.000 1.280 454 Y CB -0.295 38.043 38.460 -0.203 0.000 1.248 454 Y HN -0.098 nan 8.280 nan 0.000 0.508 455 P HA -0.020 nan 4.420 nan 0.000 0.271 455 P C -0.386 176.979 177.300 0.108 0.000 1.216 455 P CA 0.101 63.238 63.100 0.061 0.000 0.776 455 P CB 1.193 32.940 31.700 0.080 0.000 0.881 456 D N 1.185 121.640 120.400 0.091 0.000 2.183 456 D HA -0.073 4.567 4.640 0.001 0.000 0.205 456 D C 0.727 177.082 176.300 0.092 0.000 0.962 456 D CA 1.395 55.473 54.000 0.131 0.000 0.849 456 D CB -0.047 40.860 40.800 0.179 0.000 0.978 456 D HN 0.432 nan 8.370 nan 0.000 0.488 457 D N -0.347 120.091 120.400 0.064 0.000 2.363 457 D HA 0.059 4.700 4.640 0.001 0.000 0.214 457 D C -0.124 176.214 176.300 0.063 0.000 1.093 457 D CA 0.029 54.060 54.000 0.052 0.000 0.837 457 D CB 0.524 41.343 40.800 0.031 0.000 0.948 457 D HN -0.171 nan 8.370 nan 0.000 0.507 458 S N 0.054 115.811 115.700 0.095 0.000 2.565 458 S HA 0.143 4.613 4.470 0.001 0.000 0.274 458 S C 1.135 175.799 174.600 0.107 0.000 1.309 458 S CA -0.402 57.869 58.200 0.119 0.000 1.043 458 S CB 0.698 64.023 63.200 0.207 0.000 0.939 458 S HN -0.033 nan 8.310 nan 0.000 0.504 459 K N 2.174 122.619 120.400 0.075 0.000 2.393 459 K HA 0.092 4.412 4.320 0.001 0.000 0.193 459 K C 0.501 177.121 176.600 0.034 0.000 1.026 459 K CA 0.039 56.356 56.287 0.049 0.000 1.064 459 K CB -0.066 32.450 32.500 0.027 0.000 0.833 459 K HN 0.524 nan 8.250 nan 0.000 0.521 460 K N 2.387 122.813 120.400 0.043 0.000 2.436 460 K HA -0.078 4.243 4.320 0.001 0.000 0.275 460 K C -0.258 176.269 176.600 -0.122 0.000 0.999 460 K CA 0.145 56.391 56.287 -0.069 0.000 0.980 460 K CB 0.494 32.933 32.500 -0.102 0.000 0.919 460 K HN -0.102 nan 8.250 nan 0.000 0.484 461 E N 3.199 123.254 120.200 -0.242 0.000 2.197 461 E HA 0.133 4.483 4.350 0.001 0.000 0.281 461 E C -1.694 174.675 176.600 -0.386 0.000 0.995 461 E CA -0.482 55.808 56.400 -0.184 0.000 0.808 461 E CB 0.584 30.219 29.700 -0.109 0.000 1.093 461 E HN 0.467 nan 8.360 nan 0.000 0.394 462 Y N 4.450 124.745 120.300 -0.008 0.000 2.555 462 Y HA 0.237 4.788 4.550 0.001 0.000 0.326 462 Y C 0.393 176.264 175.900 -0.049 0.000 0.984 462 Y CA -0.923 57.180 58.100 0.004 0.000 1.298 462 Y CB 1.027 39.495 38.460 0.014 0.000 1.094 462 Y HN 0.585 nan 8.280 nan 0.000 0.500 463 N N 0.192 118.932 118.700 0.066 0.000 2.272 463 N HA -0.185 4.555 4.740 0.001 0.000 0.185 463 N C 1.643 177.164 175.510 0.017 0.000 1.014 463 N CA 1.661 54.724 53.050 0.021 0.000 0.870 463 N CB -0.133 38.358 38.487 0.007 0.000 0.975 463 N HN 0.588 nan 8.380 nan 0.000 0.433 464 S N -0.908 114.831 115.700 0.065 0.000 2.503 464 S HA 0.047 4.517 4.470 0.001 0.000 0.217 464 S C 0.775 175.381 174.600 0.011 0.000 0.999 464 S CA -0.228 58.002 58.200 0.051 0.000 0.914 464 S CB 0.239 63.503 63.200 0.107 0.000 0.782 464 S HN 0.128 nan 8.310 nan 0.000 0.520 465 K N 4.066 124.396 120.400 -0.118 0.000 2.349 465 K HA 0.233 4.554 4.320 0.001 0.000 0.289 465 K C -2.566 173.896 176.600 -0.231 0.000 1.064 465 K CA -1.870 54.159 56.287 -0.430 0.000 0.947 465 K CB 0.450 32.403 32.500 -0.911 0.000 1.007 465 K HN 0.180 nan 8.250 nan 0.000 0.478 466 P HA 0.095 nan 4.420 nan 0.000 0.275 466 P C -0.653 176.565 177.300 -0.137 0.000 1.227 466 P CA -0.171 62.801 63.100 -0.214 0.000 0.781 466 P CB 1.151 32.605 31.700 -0.409 0.000 0.906 467 K N 1.123 121.465 120.400 -0.096 0.000 2.242 467 K HA 0.181 4.502 4.320 0.001 0.000 0.200 467 K C 0.577 177.165 176.600 -0.020 0.000 1.050 467 K CA 0.614 56.875 56.287 -0.044 0.000 0.981 467 K CB 0.064 32.546 32.500 -0.030 0.000 0.795 467 K HN 0.384 nan 8.250 nan 0.000 0.477 468 L N 0.722 121.917 121.223 -0.047 0.000 2.350 468 L HA 0.449 4.789 4.340 0.001 0.000 0.260 468 L C -0.481 176.351 176.870 -0.064 0.000 1.015 468 L CA -1.010 53.822 54.840 -0.013 0.000 0.821 468 L CB 2.145 44.206 42.059 0.003 0.000 1.370 468 L HN -0.102 nan 8.230 nan 0.000 0.416 469 I N 1.465 122.038 120.570 0.006 0.000 2.396 469 I HA 0.262 4.432 4.170 0.001 0.000 0.289 469 I C 0.093 176.218 176.117 0.014 0.000 1.056 469 I CA 0.192 61.488 61.300 -0.006 0.000 1.365 469 I CB 1.067 39.147 38.000 0.135 0.000 1.407 469 I HN 0.687 nan 8.210 nan 0.000 0.509 470 T N 0.880 115.409 114.554 -0.041 0.000 2.916 470 T HA 0.255 4.605 4.350 0.001 0.000 0.292 470 T C 0.541 175.240 174.700 -0.002 0.000 1.064 470 T CA -0.863 61.234 62.100 -0.005 0.000 1.011 470 T CB 1.756 70.604 68.868 -0.033 0.000 1.152 470 T HN 0.445 nan 8.240 nan 0.000 0.510 471 N N 0.528 119.254 118.700 0.044 0.000 2.120 471 N HA -0.112 4.628 4.740 0.001 0.000 0.188 471 N C 1.704 177.208 175.510 -0.010 0.000 1.024 471 N CA 1.464 54.547 53.050 0.056 0.000 0.852 471 N CB -0.258 38.322 38.487 0.156 0.000 1.003 471 N HN 0.711 nan 8.380 nan 0.000 0.424 472 K N -0.188 120.210 120.400 -0.004 0.000 2.103 472 K HA -0.138 4.183 4.320 0.001 0.000 0.207 472 K C 1.832 178.403 176.600 -0.049 0.000 1.048 472 K CA 0.981 57.259 56.287 -0.015 0.000 0.930 472 K CB -0.285 32.208 32.500 -0.012 0.000 0.716 472 K HN 0.193 nan 8.250 nan 0.000 0.444 473 L N 1.042 122.210 121.223 -0.092 0.000 2.187 473 L HA -0.152 4.188 4.340 0.001 0.000 0.213 473 L C 1.911 178.738 176.870 -0.071 0.000 1.100 473 L CA 1.485 56.245 54.840 -0.134 0.000 0.765 473 L CB -0.226 41.651 42.059 -0.303 0.000 0.904 473 L HN 0.262 nan 8.230 nan 0.000 0.437 474 M N -0.923 118.590 119.600 -0.146 0.000 2.394 474 M HA -0.059 4.422 4.480 0.001 0.000 0.264 474 M C 0.745 176.922 176.300 -0.205 0.000 1.073 474 M CA 0.619 55.763 55.300 -0.260 0.000 1.111 474 M CB -0.791 31.331 32.600 -0.797 0.000 1.401 474 M HN 0.245 nan 8.290 nan 0.000 0.448 475 E N 1.122 121.257 120.200 -0.108 0.000 2.586 475 E HA -0.224 4.126 4.350 0.001 0.000 0.259 475 E C 0.123 176.750 176.600 0.045 0.000 1.107 475 E CA 0.868 57.257 56.400 -0.019 0.000 0.754 475 E CB -2.370 27.320 29.700 -0.018 0.000 1.335 475 E HN 0.814 nan 8.360 nan 0.000 0.411 476 H N -2.270 116.813 119.070 0.021 0.000 2.810 476 H HA 0.503 5.059 4.556 0.001 0.000 0.316 476 H C 0.790 176.096 175.328 -0.037 0.000 1.426 476 H CA -0.783 55.276 56.048 0.019 0.000 1.413 476 H CB 0.892 30.682 29.762 0.046 0.000 1.874 476 H HN -0.120 nan 8.280 nan 0.000 0.737 477 N N -0.547 118.108 118.700 -0.074 0.000 2.336 477 N HA 0.035 4.775 4.740 0.001 0.000 0.189 477 N C -0.404 174.935 175.510 -0.286 0.000 1.113 477 N CA -0.198 52.666 53.050 -0.309 0.000 0.858 477 N CB -0.044 37.927 38.487 -0.860 0.000 0.970 477 N HN 0.461 nan 8.380 nan 0.000 0.471 478 C N 0.900 119.860 119.300 -0.566 0.000 2.656 478 C HA 0.136 4.597 4.460 0.001 0.000 0.391 478 C C 1.242 176.152 174.990 -0.134 0.000 1.300 478 C CA -0.363 58.342 59.018 -0.521 0.000 2.302 478 C CB 0.210 27.386 27.740 -0.940 0.000 2.655 478 C HN 0.602 nan 8.230 nan 0.000 0.656 479 D N 0.581 121.024 120.400 0.071 0.000 2.340 479 D HA 0.148 4.788 4.640 0.001 0.000 0.217 479 D C -0.291 176.291 176.300 0.470 0.000 1.081 479 D CA 0.219 54.386 54.000 0.279 0.000 0.842 479 D CB -0.259 40.744 40.800 0.338 0.000 0.934 479 D HN 0.723 nan 8.370 nan 0.000 0.511 480 Y N -2.507 117.933 120.300 0.233 0.000 2.609 480 Y HA 0.650 5.201 4.550 0.001 0.000 0.336 480 Y C -1.349 174.685 175.900 0.223 0.000 1.129 480 Y CA -1.356 56.886 58.100 0.236 0.000 1.040 480 Y CB 1.330 39.879 38.460 0.148 0.000 1.310 480 Y HN -0.174 nan 8.280 nan 0.000 0.460 481 T N 3.146 117.836 114.554 0.226 0.000 2.886 481 T HA 0.417 4.768 4.350 0.001 0.000 0.292 481 T C -2.263 172.581 174.700 0.241 0.000 1.012 481 T CA -2.286 59.896 62.100 0.137 0.000 0.982 481 T CB 1.636 70.619 68.868 0.192 0.000 1.018 481 T HN 0.614 nan 8.240 nan 0.000 0.451 482 P HA 0.043 nan 4.420 nan 0.000 0.222 482 P C 0.748 177.962 177.300 -0.144 0.000 1.147 482 P CA 0.867 63.970 63.100 0.006 0.000 0.790 482 P CB -0.069 31.530 31.700 -0.168 0.000 0.780 483 F N -0.126 119.932 119.950 0.180 0.000 2.664 483 F HA 0.210 4.738 4.527 0.001 0.000 0.301 483 F C 1.083 176.956 175.800 0.120 0.000 1.126 483 F CA -0.729 57.348 58.000 0.128 0.000 1.373 483 F CB -0.674 38.393 39.000 0.112 0.000 1.042 483 F HN -0.136 nan 8.300 nan 0.000 0.535 484 E N 0.872 121.211 120.200 0.233 0.000 2.558 484 E HA 0.251 4.601 4.350 0.001 0.000 0.255 484 E C 1.313 178.000 176.600 0.145 0.000 0.968 484 E CA 1.167 57.674 56.400 0.178 0.000 0.939 484 E CB 0.178 29.982 29.700 0.172 0.000 0.921 484 E HN 0.477 nan 8.360 nan 0.000 0.477 485 G N 3.477 112.347 108.800 0.117 0.000 2.217 485 G HA2 -0.297 3.663 3.960 0.001 0.000 0.246 485 G HA3 -0.297 3.663 3.960 0.001 0.000 0.246 485 G C 0.449 175.412 174.900 0.105 0.000 0.990 485 G CA 0.149 45.305 45.100 0.093 0.000 0.627 485 G HN 0.846 nan 8.290 nan 0.000 0.522 486 I N -0.944 119.715 120.570 0.148 0.000 2.662 486 I HA 0.721 4.891 4.170 0.001 0.000 0.291 486 I C 0.326 176.541 176.117 0.164 0.000 1.046 486 I CA -0.921 60.483 61.300 0.174 0.000 1.361 486 I CB 0.755 38.898 38.000 0.238 0.000 1.429 486 I HN 0.104 nan 8.210 nan 0.000 0.558 487 E N 4.123 124.421 120.200 0.163 0.000 2.376 487 E HA 0.302 4.652 4.350 0.001 0.000 0.266 487 E C -0.875 175.824 176.600 0.164 0.000 1.009 487 E CA -0.190 56.285 56.400 0.125 0.000 0.902 487 E CB 1.509 31.261 29.700 0.087 0.000 0.972 487 E HN 0.502 nan 8.360 nan 0.000 0.439 488 I N 2.629 123.279 120.570 0.132 0.000 2.498 488 I HA 0.098 4.268 4.170 0.001 0.000 0.290 488 I C 0.235 176.435 176.117 0.137 0.000 1.032 488 I CA -0.199 61.212 61.300 0.184 0.000 1.073 488 I CB 1.324 39.491 38.000 0.277 0.000 1.251 488 I HN 0.365 nan 8.210 nan 0.000 0.426 489 K N 4.291 124.769 120.400 0.130 0.000 2.361 489 K HA 0.267 4.587 4.320 0.001 0.000 0.194 489 K C 0.135 176.825 176.600 0.150 0.000 1.032 489 K CA 0.114 56.461 56.287 0.101 0.000 1.048 489 K CB 0.182 32.713 32.500 0.050 0.000 0.842 489 K HN 0.540 nan 8.250 nan 0.000 0.526 490 N N -0.683 118.144 118.700 0.213 0.000 2.710 490 N HA 0.179 4.919 4.740 0.001 0.000 0.257 490 N C -2.098 173.696 175.510 0.474 0.000 1.327 490 N CA -0.458 52.724 53.050 0.221 0.000 0.861 490 N CB 1.945 40.355 38.487 -0.127 0.000 1.532 490 N HN -0.015 nan 8.380 nan 0.000 0.499 491 W N 1.996 123.490 121.300 0.324 0.000 3.167 491 W HA 0.422 5.082 4.660 0.001 0.000 0.324 491 W C -2.753 173.827 176.519 0.102 0.000 1.230 491 W CA -1.493 56.007 57.345 0.258 0.000 1.184 491 W CB 1.837 31.414 29.460 0.195 0.000 1.414 491 W HN 0.331 nan 8.180 nan 0.000 0.551 492 P HA 0.001 nan 4.420 nan 0.000 0.262 492 P C 0.428 177.654 177.300 -0.123 0.000 1.182 492 P CA 0.733 63.382 63.100 -0.752 0.000 0.761 492 P CB 0.571 31.738 31.700 -0.888 0.000 0.795 493 R N 2.573 122.857 120.500 -0.360 0.000 2.175 493 R HA 0.091 4.432 4.340 0.001 0.000 0.202 493 R C -0.329 175.710 176.300 -0.434 0.000 1.018 493 R CA 0.748 56.538 56.100 -0.517 0.000 1.029 493 R CB 0.330 29.977 30.300 -1.088 0.000 0.959 493 R HN 0.434 nan 8.270 nan 0.000 0.480 494 Y N -0.415 119.756 120.300 -0.214 0.000 2.386 494 Y HA 0.313 4.864 4.550 0.001 0.000 0.334 494 Y C -0.845 174.984 175.900 -0.118 0.000 1.002 494 Y CA -0.762 57.272 58.100 -0.110 0.000 1.068 494 Y CB 2.533 40.917 38.460 -0.127 0.000 1.203 494 Y HN -0.214 nan 8.280 nan 0.000 0.443 495 T N 5.123 119.747 114.554 0.116 0.000 2.772 495 T HA 0.583 4.933 4.350 0.001 0.000 0.288 495 T C -0.350 174.385 174.700 0.058 0.000 0.994 495 T CA -0.428 61.678 62.100 0.011 0.000 0.951 495 T CB 0.358 69.187 68.868 -0.064 0.000 0.933 495 T HN 0.362 nan 8.240 nan 0.000 0.447 496 I N 3.370 123.953 120.570 0.021 0.000 2.339 496 I HA 0.422 4.592 4.170 0.001 0.000 0.290 496 I C -0.489 175.633 176.117 0.009 0.000 0.994 496 I CA -0.868 60.447 61.300 0.025 0.000 1.191 496 I CB 1.506 39.509 38.000 0.004 0.000 1.343 496 I HN 0.289 nan 8.210 nan 0.000 0.458 497 V N 6.483 126.410 119.914 0.022 0.000 2.378 497 V HA 0.284 4.404 4.120 0.001 0.000 0.288 497 V C 0.180 176.279 176.094 0.009 0.000 1.016 497 V CA -1.034 61.275 62.300 0.014 0.000 0.840 497 V CB 1.123 32.964 31.823 0.030 0.000 0.994 497 V HN 0.751 nan 8.190 nan 0.000 0.431 498 K N 3.924 124.322 120.400 -0.003 0.000 3.156 498 K HA -0.251 4.070 4.320 0.001 0.000 0.266 498 K C 1.154 177.754 176.600 -0.001 0.000 0.966 498 K CA 0.661 56.944 56.287 -0.007 0.000 0.719 498 K CB -1.386 31.109 32.500 -0.009 0.000 1.333 498 K HN 1.567 nan 8.250 nan 0.000 0.468 499 G N -0.424 108.376 108.800 -0.001 0.000 2.205 499 G HA2 -0.338 3.622 3.960 0.001 0.000 0.261 499 G HA3 -0.338 3.622 3.960 0.001 0.000 0.261 499 G C -0.150 174.757 174.900 0.011 0.000 0.980 499 G CA 0.796 45.897 45.100 0.002 0.000 0.632 499 G HN 0.346 nan 8.290 nan 0.000 0.533 500 K N 0.077 120.488 120.400 0.019 0.000 2.270 500 K HA 0.616 4.936 4.320 0.001 0.000 0.255 500 K C -0.004 176.626 176.600 0.049 0.000 0.936 500 K CA -1.060 55.245 56.287 0.031 0.000 0.809 500 K CB 2.147 34.664 32.500 0.028 0.000 1.131 500 K HN 0.173 nan 8.250 nan 0.000 0.427 501 I N 2.924 123.534 120.570 0.066 0.000 2.494 501 I HA -0.061 4.109 4.170 0.001 0.000 0.289 501 I C 0.987 177.162 176.117 0.096 0.000 1.106 501 I CA -0.067 61.292 61.300 0.098 0.000 1.369 501 I CB 0.422 38.499 38.000 0.129 0.000 1.410 501 I HN 0.416 nan 8.210 nan 0.000 0.523 502 V N 6.602 126.587 119.914 0.119 0.000 3.565 502 V HA 0.047 4.168 4.120 0.001 0.000 0.260 502 V C -0.233 175.984 176.094 0.205 0.000 1.231 502 V CA 0.218 62.611 62.300 0.155 0.000 1.100 502 V CB -0.306 31.619 31.823 0.169 0.000 0.807 502 V HN 0.645 nan 8.190 nan 0.000 0.454 503 Y N 1.068 121.372 120.300 0.006 0.000 2.361 503 Y HA 0.581 5.131 4.550 0.001 0.000 0.328 503 Y C -0.570 175.269 175.900 -0.102 0.000 1.044 503 Y CA -1.146 56.933 58.100 -0.036 0.000 1.085 503 Y CB 1.357 39.786 38.460 -0.051 0.000 1.194 503 Y HN -0.042 nan 8.280 nan 0.000 0.438 504 K N 5.479 125.585 120.400 -0.491 0.000 2.578 504 K HA 0.292 4.613 4.320 0.001 0.000 0.250 504 K C -0.898 175.327 176.600 -0.625 0.000 0.955 504 K CA -0.393 55.540 56.287 -0.590 0.000 0.825 504 K CB 1.122 33.355 32.500 -0.445 0.000 1.151 504 K HN 0.902 nan 8.250 nan 0.000 0.432 505 E N 2.519 122.381 120.200 -0.564 0.000 2.228 505 E HA -0.284 4.067 4.350 0.001 0.000 0.213 505 E C 0.487 176.927 176.600 -0.268 0.000 1.282 505 E CA 0.869 57.104 56.400 -0.275 0.000 0.707 505 E CB -1.367 28.225 29.700 -0.181 0.000 1.150 505 E HN 1.168 nan 8.360 nan 0.000 0.362 506 G N -0.508 108.022 108.800 -0.450 0.000 2.234 506 G HA2 -0.279 3.681 3.960 0.001 0.000 0.235 506 G HA3 -0.279 3.681 3.960 0.001 0.000 0.235 506 G C -0.054 174.615 174.900 -0.385 0.000 0.997 506 G CA 0.283 45.208 45.100 -0.291 0.000 0.623 506 G HN 0.248 nan 8.290 nan 0.000 0.514 507 E N 0.745 120.618 120.200 -0.546 0.000 2.166 507 E HA 0.523 4.874 4.350 0.001 0.000 0.275 507 E C 0.149 176.575 176.600 -0.290 0.000 0.941 507 E CA -0.759 55.458 56.400 -0.306 0.000 0.784 507 E CB 1.667 31.250 29.700 -0.196 0.000 1.115 507 E HN 0.236 nan 8.360 nan 0.000 0.399 508 I N 3.484 124.034 120.570 -0.033 0.000 2.395 508 I HA 0.119 4.289 4.170 0.001 0.000 0.289 508 I C 0.406 176.576 176.117 0.089 0.000 1.023 508 I CA -0.389 60.972 61.300 0.101 0.000 1.350 508 I CB 0.464 38.522 38.000 0.096 0.000 1.409 508 I HN 0.339 nan 8.210 nan 0.000 0.507 509 L N 7.396 128.690 121.223 0.120 0.000 2.353 509 L HA 0.257 4.598 4.340 0.001 0.000 0.269 509 L C 1.557 178.518 176.870 0.153 0.000 1.085 509 L CA -0.290 54.612 54.840 0.103 0.000 0.938 509 L CB 0.428 42.524 42.059 0.062 0.000 1.312 509 L HN 0.643 nan 8.230 nan 0.000 0.429 510 K N 1.529 122.037 120.400 0.182 0.000 2.152 510 K HA -0.202 4.118 4.320 0.001 0.000 0.206 510 K C 1.277 177.892 176.600 0.025 0.000 1.048 510 K CA 1.725 58.112 56.287 0.167 0.000 0.933 510 K CB 0.406 33.009 32.500 0.172 0.000 0.721 510 K HN 0.576 nan 8.250 nan 0.000 0.447 511 E N 0.420 120.640 120.200 0.032 0.000 2.209 511 E HA -0.147 4.203 4.350 0.001 0.000 0.196 511 E C 1.084 177.683 176.600 -0.001 0.000 0.993 511 E CA 1.014 57.419 56.400 0.007 0.000 0.819 511 E CB -0.114 29.596 29.700 0.015 0.000 0.745 511 E HN 0.281 nan 8.360 nan 0.000 0.477 512 N N 0.410 119.120 118.700 0.018 0.000 2.336 512 N HA 0.141 4.882 4.740 0.001 0.000 0.189 512 N C -0.418 175.092 175.510 -0.001 0.000 1.113 512 N CA 0.388 53.449 53.050 0.018 0.000 0.858 512 N CB 0.425 38.939 38.487 0.045 0.000 0.970 512 N HN 0.122 nan 8.380 nan 0.000 0.471 513 A N 0.912 123.695 122.820 -0.062 0.000 2.444 513 A HA 0.150 4.471 4.320 0.001 0.000 0.273 513 A C 0.220 177.724 177.584 -0.134 0.000 1.136 513 A CA 0.221 52.152 52.037 -0.176 0.000 0.799 513 A CB 0.029 18.688 19.000 -0.569 0.000 1.081 513 A HN 0.062 nan 8.150 nan 0.000 0.509 514 D N 1.793 122.146 120.400 -0.077 0.000 2.740 514 D HA 0.225 4.865 4.640 0.001 0.000 0.305 514 D C 0.706 176.995 176.300 -0.018 0.000 1.583 514 D CA 0.522 54.495 54.000 -0.044 0.000 0.790 514 D CB -0.112 40.674 40.800 -0.024 0.000 1.187 514 D HN 0.699 nan 8.370 nan 0.000 0.447 515 G N 0.945 109.737 108.800 -0.014 0.000 2.491 515 G HA2 0.383 4.343 3.960 0.001 0.000 0.238 515 G HA3 0.383 4.343 3.960 0.001 0.000 0.238 515 G C -0.144 174.798 174.900 0.070 0.000 1.277 515 G CA -0.017 45.103 45.100 0.033 0.000 0.851 515 G HN 0.146 nan 8.290 nan 0.000 0.573 516 K N -0.197 120.248 120.400 0.075 0.000 2.482 516 K HA 0.259 4.580 4.320 0.001 0.000 0.257 516 K C -1.230 175.376 176.600 0.010 0.000 0.969 516 K CA -0.955 55.383 56.287 0.085 0.000 0.842 516 K CB 2.205 34.717 32.500 0.020 0.000 1.359 516 K HN 0.517 nan 8.250 nan 0.000 0.441 517 Y N 1.732 121.937 120.300 -0.158 0.000 2.610 517 Y HA 0.122 4.672 4.550 0.001 0.000 0.332 517 Y C -0.795 174.889 175.900 -0.360 0.000 1.201 517 Y CA -0.045 57.699 58.100 -0.592 0.000 1.465 517 Y CB 0.350 38.567 38.460 -0.406 0.000 1.283 517 Y HN 0.366 nan 8.280 nan 0.000 0.563 518 L N 7.552 127.992 121.223 -1.306 0.000 2.276 518 L HA 0.377 4.718 4.340 0.001 0.000 0.286 518 L C -0.713 175.534 176.870 -1.039 0.000 1.024 518 L CA -0.469 53.846 54.840 -0.876 0.000 0.826 518 L CB 0.776 42.512 42.059 -0.538 0.000 1.211 518 L HN 0.579 nan 8.230 nan 0.000 0.422 519 K N 5.282 125.314 120.400 -0.615 0.000 2.368 519 K HA 0.361 4.682 4.320 0.001 0.000 0.282 519 K C -0.391 176.062 176.600 -0.245 0.000 1.035 519 K CA -0.234 55.846 56.287 -0.346 0.000 0.973 519 K CB 0.828 33.219 32.500 -0.181 0.000 0.957 519 K HN 0.528 nan 8.250 nan 0.000 0.474 520 R N 0.774 121.174 120.500 -0.167 0.000 2.787 520 R HA 0.387 4.727 4.340 0.001 0.000 0.271 520 R C 0.424 176.758 176.300 0.058 0.000 0.993 520 R CA -0.852 55.203 56.100 -0.075 0.000 0.993 520 R CB 1.471 31.723 30.300 -0.080 0.000 1.155 520 R HN 0.711 nan 8.270 nan 0.000 0.486 521 G N 0.753 109.608 108.800 0.092 0.000 2.532 521 G HA2 0.230 4.191 3.960 0.001 0.000 0.291 521 G HA3 0.230 4.191 3.960 0.001 0.000 0.291 521 G C -0.651 174.316 174.900 0.112 0.000 1.349 521 G CA -0.587 44.628 45.100 0.192 0.000 1.038 521 G HN 0.206 nan 8.290 nan 0.000 0.518 522 K N 0.429 120.848 120.400 0.032 0.000 2.249 522 K HA 0.268 4.589 4.320 0.001 0.000 0.280 522 K C 0.325 176.919 176.600 -0.011 0.000 1.033 522 K CA -0.180 56.053 56.287 -0.090 0.000 0.946 522 K CB 1.490 33.907 32.500 -0.138 0.000 1.005 522 K HN 0.355 nan 8.250 nan 0.000 0.469 523 S N 2.206 117.868 115.700 -0.064 0.000 2.549 523 S HA 0.096 4.567 4.470 0.001 0.000 0.279 523 S C 1.201 175.762 174.600 -0.066 0.000 1.321 523 S CA -0.630 57.506 58.200 -0.107 0.000 1.054 523 S CB 0.070 63.121 63.200 -0.250 0.000 0.899 523 S HN 0.455 nan 8.310 nan 0.000 0.497 524 F N 3.734 123.657 119.950 -0.046 0.000 2.502 524 F HA 0.171 4.698 4.527 0.001 0.000 0.298 524 F C 1.584 177.359 175.800 -0.042 0.000 1.111 524 F CA 0.564 58.544 58.000 -0.034 0.000 1.445 524 F CB -0.487 38.502 39.000 -0.020 0.000 1.081 524 F HN 0.489 nan 8.300 nan 0.000 0.558 525 M N -0.461 118.759 119.600 -0.633 0.000 2.558 525 M HA 0.014 4.494 4.480 0.001 0.000 0.255 525 M C 0.615 176.851 176.300 -0.107 0.000 1.113 525 M CA 0.458 55.493 55.300 -0.443 0.000 1.097 525 M CB -0.239 31.885 32.600 -0.793 0.000 1.426 525 M HN 0.284 nan 8.290 nan 0.000 0.488 526 C N 0.885 120.123 119.300 -0.103 0.000 2.760 526 C HA 0.178 4.638 4.460 0.001 0.000 0.293 526 C C 1.350 176.345 174.990 0.008 0.000 1.383 526 C CA -0.724 58.291 59.018 -0.005 0.000 1.771 526 C CB -1.619 26.100 27.740 -0.034 0.000 2.353 526 C HN 0.451 nan 8.230 nan 0.000 0.578 527 T N 0.632 115.195 114.554 0.015 0.000 2.918 527 T HA 0.351 4.702 4.350 0.001 0.000 0.302 527 T C -2.419 172.284 174.700 0.006 0.000 1.045 527 T CA -0.953 61.161 62.100 0.023 0.000 1.114 527 T CB 0.673 69.566 68.868 0.043 0.000 0.965 527 T HN 0.148 nan 8.240 nan 0.000 0.540 528 P HA 0.291 nan 4.420 nan 0.000 0.277 528 P C 0.572 177.828 177.300 -0.073 0.000 1.240 528 P CA -0.715 62.351 63.100 -0.057 0.000 0.798 528 P CB 0.912 32.578 31.700 -0.056 0.000 0.979 529 K N 1.290 121.612 120.400 -0.130 0.000 2.283 529 K HA -0.109 4.211 4.320 0.001 0.000 0.202 529 K C 0.100 176.622 176.600 -0.131 0.000 1.048 529 K CA 0.674 56.886 56.287 -0.125 0.000 0.948 529 K CB -0.800 31.605 32.500 -0.159 0.000 0.742 529 K HN 0.582 nan 8.250 nan 0.000 0.458 530 N N 0.992 119.575 118.700 -0.196 0.000 2.754 530 N HA -0.185 4.556 4.740 0.001 0.000 0.248 530 N C -0.727 174.653 175.510 -0.216 0.000 1.093 530 N CA 0.535 53.501 53.050 -0.141 0.000 0.699 530 N CB -0.760 37.744 38.487 0.029 0.000 1.016 530 N HN 0.276 nan 8.380 nan 0.000 0.552 531 E N -0.287 119.617 120.200 -0.493 0.000 2.187 531 E HA 0.511 4.861 4.350 0.001 0.000 0.268 531 E C -1.084 175.183 176.600 -0.556 0.000 0.896 531 E CA -0.682 55.522 56.400 -0.327 0.000 0.766 531 E CB 1.075 30.659 29.700 -0.194 0.000 1.142 531 E HN 0.189 nan 8.360 nan 0.000 0.408 532 W N 2.425 123.736 121.300 0.017 0.000 2.864 532 W HA 0.326 4.987 4.660 0.001 0.000 0.343 532 W C 0.608 177.157 176.519 0.050 0.000 1.109 532 W CA -0.702 56.670 57.345 0.045 0.000 1.192 532 W CB 1.058 30.546 29.460 0.046 0.000 1.426 532 W HN 0.263 nan 8.180 nan 0.000 0.529 533 V N 0.742 120.852 119.914 0.326 0.000 2.535 533 V HA -0.057 4.064 4.120 0.001 0.000 0.246 533 V C 0.938 177.145 176.094 0.188 0.000 1.045 533 V CA 2.073 64.493 62.300 0.200 0.000 1.058 533 V CB -0.545 31.377 31.823 0.166 0.000 0.689 533 V HN 0.722 nan 8.190 nan 0.000 0.461 534 T N -2.267 112.432 114.554 0.242 0.000 2.724 534 T HA 0.311 4.661 4.350 0.001 0.000 0.274 534 T C 0.833 175.624 174.700 0.151 0.000 0.984 534 T CA 0.004 62.208 62.100 0.173 0.000 1.024 534 T CB 1.544 70.506 68.868 0.156 0.000 1.320 534 T HN 0.392 nan 8.240 nan 0.000 0.555 535 E N -0.938 119.318 120.200 0.093 0.000 2.427 535 E HA 0.004 4.354 4.350 0.001 0.000 0.196 535 E C 0.156 176.729 176.600 -0.044 0.000 1.028 535 E CA -0.459 55.951 56.400 0.017 0.000 0.864 535 E CB -0.105 29.603 29.700 0.015 0.000 0.813 535 E HN 0.626 nan 8.360 nan 0.000 0.514 536 W N 2.679 123.883 121.300 -0.160 0.000 2.223 536 W HA 0.079 4.739 4.660 0.001 0.000 0.334 536 W C -0.185 176.029 176.519 -0.510 0.000 1.334 536 W CA -0.040 57.164 57.345 -0.235 0.000 1.246 536 W CB 0.579 29.956 29.460 -0.138 0.000 1.184 536 W HN -0.171 nan 8.180 nan 0.000 0.563 537 R N 5.816 125.419 120.500 -1.495 0.000 2.744 537 R HA 0.380 4.721 4.340 0.001 0.000 0.279 537 R C -2.526 172.593 176.300 -1.968 0.000 0.977 537 R CA -2.405 52.597 56.100 -1.831 0.000 0.906 537 R CB 0.864 30.484 30.300 -1.133 0.000 1.197 537 R HN 0.301 nan 8.270 nan 0.000 0.463 538 P HA 0.082 nan 4.420 nan 0.000 0.265 538 P C 0.594 177.504 177.300 -0.651 0.000 1.193 538 P CA -0.069 62.501 63.100 -0.882 0.000 0.765 538 P CB 0.703 31.868 31.700 -0.892 0.000 0.823 539 K N 2.118 122.393 120.400 -0.207 0.000 2.163 539 K HA -0.236 4.084 4.320 0.001 0.000 0.210 539 K C 1.638 178.173 176.600 -0.108 0.000 1.048 539 K CA 2.104 58.333 56.287 -0.096 0.000 0.928 539 K CB -0.485 32.071 32.500 0.094 0.000 0.716 539 K HN 0.670 nan 8.250 nan 0.000 0.459 540 Y N 0.390 120.654 120.300 -0.061 0.000 2.529 540 Y HA 0.212 4.763 4.550 0.001 0.000 0.290 540 Y C 0.604 176.453 175.900 -0.085 0.000 1.177 540 Y CA -0.447 57.617 58.100 -0.059 0.000 1.305 540 Y CB -0.272 38.160 38.460 -0.046 0.000 1.047 540 Y HN -0.170 nan 8.280 nan 0.000 0.522 541 E N 0.000 119.901 120.200 -0.498 0.000 2.725 541 E HA 0.000 4.350 4.350 0.001 0.000 0.291 541 E CA 0.000 56.180 56.400 -0.367 0.000 0.976 541 E CB 0.000 29.414 29.700 -0.476 0.000 0.812 541 E HN 0.000 nan 8.360 nan 0.000 0.440