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 1mmu_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.631 174.600 0.052 0.000 1.055 2 S CA 0.000 58.228 58.200 0.047 0.000 1.107 2 S CB 0.000 63.224 63.200 0.040 0.000 0.593 3 I N 2.124 122.721 120.570 0.044 0.000 2.509 3 I HA 0.630 4.795 4.170 -0.008 0.000 0.293 3 I C -0.512 175.626 176.117 0.036 0.000 1.020 3 I CA -0.637 60.689 61.300 0.044 0.000 1.088 3 I CB 2.048 40.078 38.000 0.049 0.000 1.267 3 I HN 0.474 nan 8.210 nan 0.000 0.430 4 K N 6.804 127.221 120.400 0.029 0.000 2.501 4 K HA 0.648 4.963 4.320 -0.008 0.000 0.252 4 K C -1.311 175.307 176.600 0.029 0.000 0.934 4 K CA -0.560 55.744 56.287 0.029 0.000 0.797 4 K CB 3.054 35.566 32.500 0.021 0.000 1.270 4 K HN 0.503 nan 8.250 nan 0.000 0.431 5 I N 3.308 123.907 120.570 0.049 0.000 2.465 5 I HA 0.477 4.642 4.170 -0.008 0.000 0.291 5 I C 0.020 176.183 176.117 0.076 0.000 1.014 5 I CA -0.763 60.577 61.300 0.066 0.000 1.093 5 I CB 1.854 39.923 38.000 0.116 0.000 1.267 5 I HN 0.524 nan 8.210 nan 0.000 0.431 6 R N 2.706 123.256 120.500 0.084 0.000 2.817 6 R HA 0.532 4.867 4.340 -0.008 0.000 0.268 6 R C -1.615 174.771 176.300 0.145 0.000 1.027 6 R CA -1.004 55.157 56.100 0.103 0.000 0.928 6 R CB 1.093 31.449 30.300 0.094 0.000 1.228 6 R HN 0.225 nan 8.270 nan 0.000 0.469 7 D N 0.932 121.417 120.400 0.142 0.000 2.425 7 D HA 0.061 4.696 4.640 -0.008 0.000 0.247 7 D C -0.404 176.041 176.300 0.242 0.000 1.147 7 D CA 0.202 54.300 54.000 0.164 0.000 0.879 7 D CB 0.495 41.361 40.800 0.110 0.000 1.179 7 D HN 0.420 nan 8.370 nan 0.000 0.456 8 F N 1.222 121.212 119.950 0.067 0.000 2.682 8 F HA 0.314 4.836 4.527 -0.009 0.000 0.308 8 F C 0.771 176.613 175.800 0.069 0.000 1.093 8 F CA 0.599 58.640 58.000 0.068 0.000 1.244 8 F CB 0.349 39.392 39.000 0.071 0.000 1.052 8 F HN 0.502 nan 8.300 nan 0.000 0.573 9 G N 0.468 109.294 108.800 0.043 0.000 2.640 9 G HA2 -0.032 3.923 3.960 -0.008 0.000 0.686 9 G HA3 -0.032 3.923 3.960 -0.008 0.000 0.686 9 G C 0.125 175.036 174.900 0.018 0.000 1.229 9 G CA -0.615 44.463 45.100 -0.036 0.000 0.796 9 G HN 0.495 nan 8.290 nan 0.000 0.654 10 L N -0.228 120.999 121.223 0.007 0.000 4.001 10 L HA -0.224 4.110 4.340 -0.008 0.000 0.413 10 L C 2.085 178.987 176.870 0.054 0.000 1.185 10 L CA 1.581 56.434 54.840 0.021 0.000 0.963 10 L CB -1.464 40.604 42.059 0.015 0.000 1.976 10 L HN 2.986 nan 8.230 nan 0.000 0.939 11 G N -1.093 107.749 108.800 0.070 0.000 2.175 11 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.244 11 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.244 11 G C 0.325 175.309 174.900 0.139 0.000 0.982 11 G CA 0.591 45.746 45.100 0.092 0.000 0.641 11 G HN 1.015 nan 8.290 nan 0.000 0.527 12 S N 0.201 115.998 115.700 0.162 0.000 2.617 12 S HA 0.638 5.103 4.470 -0.008 0.000 0.269 12 S C -0.461 174.298 174.600 0.266 0.000 1.292 12 S CA -0.130 58.207 58.200 0.228 0.000 1.010 12 S CB 2.027 65.384 63.200 0.262 0.000 0.944 12 S HN 0.175 nan 8.310 nan 0.000 0.536 13 D N 0.513 121.075 120.400 0.271 0.000 2.269 13 D HA 0.533 5.168 4.640 -0.008 0.000 0.244 13 D C -1.035 175.320 176.300 0.092 0.000 0.992 13 D CA -0.443 53.693 54.000 0.225 0.000 0.894 13 D CB 1.604 42.572 40.800 0.279 0.000 1.248 13 D HN 0.468 nan 8.370 nan 0.000 0.468 14 L N 1.813 123.053 121.223 0.028 0.000 2.319 14 L HA 0.460 4.795 4.340 -0.008 0.000 0.281 14 L C -1.399 175.401 176.870 -0.117 0.000 1.005 14 L CA -0.454 54.273 54.840 -0.188 0.000 0.828 14 L CB 0.981 42.874 42.059 -0.277 0.000 1.227 14 L HN 0.234 nan 8.230 nan 0.000 0.415 15 I N 4.012 124.492 120.570 -0.150 0.000 2.328 15 I HA 0.395 4.560 4.170 -0.008 0.000 0.287 15 I C -0.033 176.025 176.117 -0.100 0.000 1.012 15 I CA 0.267 61.513 61.300 -0.090 0.000 1.195 15 I CB 1.488 39.420 38.000 -0.114 0.000 1.350 15 I HN 0.500 nan 8.210 nan 0.000 0.464 16 S N 7.138 122.788 115.700 -0.082 0.000 2.437 16 S HA 0.673 5.138 4.470 -0.008 0.000 0.305 16 S C -0.335 174.241 174.600 -0.041 0.000 1.109 16 S CA -0.644 57.490 58.200 -0.109 0.000 1.099 16 S CB 0.725 63.871 63.200 -0.090 0.000 1.004 16 S HN 0.339 nan 8.310 nan 0.000 0.475 17 L N 3.136 124.330 121.223 -0.047 0.000 2.313 17 L HA 0.551 4.886 4.340 -0.008 0.000 0.283 17 L C -0.202 176.730 176.870 0.104 0.000 1.013 17 L CA -0.584 54.294 54.840 0.064 0.000 0.816 17 L CB 1.590 43.752 42.059 0.170 0.000 1.236 17 L HN 0.453 nan 8.230 nan 0.000 0.419 18 T N 1.961 116.595 114.554 0.133 0.000 2.792 18 T HA 0.314 4.659 4.350 -0.008 0.000 0.280 18 T C -0.056 174.755 174.700 0.185 0.000 0.990 18 T CA -0.766 61.430 62.100 0.159 0.000 0.960 18 T CB 1.347 70.269 68.868 0.089 0.000 0.939 18 T HN 0.666 nan 8.240 nan 0.000 0.439 19 N N 2.328 121.178 118.700 0.251 0.000 2.418 19 N HA 0.281 5.016 4.740 -0.008 0.000 0.283 19 N C 0.931 176.486 175.510 0.074 0.000 1.267 19 N CA -0.778 52.344 53.050 0.120 0.000 0.975 19 N CB 0.653 39.121 38.487 -0.031 0.000 1.167 19 N HN 0.319 nan 8.380 nan 0.000 0.581 20 K N -0.959 119.455 120.400 0.024 0.000 2.147 20 K HA -0.006 4.309 4.320 -0.008 0.000 0.205 20 K C 1.538 178.158 176.600 0.033 0.000 1.049 20 K CA 1.526 57.826 56.287 0.022 0.000 0.936 20 K CB -0.344 32.158 32.500 0.002 0.000 0.722 20 K HN 0.655 nan 8.250 nan 0.000 0.446 21 A N -0.007 122.838 122.820 0.042 0.000 2.206 21 A HA 0.126 4.441 4.320 -0.008 0.000 0.211 21 A C 1.349 178.975 177.584 0.070 0.000 1.158 21 A CA 0.963 53.032 52.037 0.052 0.000 0.761 21 A CB -0.362 18.671 19.000 0.055 0.000 0.801 21 A HN 0.421 nan 8.150 nan 0.000 0.473 22 G N -1.626 107.227 108.800 0.089 0.000 2.132 22 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.234 22 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.234 22 G C 0.102 175.072 174.900 0.116 0.000 0.989 22 G CA 0.108 45.259 45.100 0.085 0.000 0.676 22 G HN 0.754 nan 8.290 nan 0.000 0.522 23 V N 1.087 121.120 119.914 0.199 0.000 2.546 23 V HA 0.625 4.740 4.120 -0.008 0.000 0.284 23 V C 0.779 177.036 176.094 0.272 0.000 1.050 23 V CA 0.350 62.806 62.300 0.261 0.000 0.981 23 V CB 1.608 33.689 31.823 0.430 0.000 0.990 23 V HN 0.321 nan 8.190 nan 0.000 0.474 24 T N 6.100 120.738 114.554 0.140 0.000 2.823 24 T HA 0.693 5.038 4.350 -0.008 0.000 0.279 24 T C -0.528 174.098 174.700 -0.122 0.000 0.998 24 T CA -0.224 61.887 62.100 0.019 0.000 0.994 24 T CB 1.526 70.387 68.868 -0.012 0.000 0.960 24 T HN 0.540 nan 8.240 nan 0.000 0.448 25 I N 2.382 122.704 120.570 -0.413 0.000 2.686 25 I HA 0.655 4.820 4.170 -0.008 0.000 0.295 25 I C -0.958 174.664 176.117 -0.824 0.000 1.114 25 I CA -0.427 60.369 61.300 -0.840 0.000 1.038 25 I CB 1.817 38.870 38.000 -1.578 0.000 1.238 25 I HN 0.815 nan 8.210 nan 0.000 0.420 26 S N 5.043 120.094 115.700 -1.082 0.000 2.564 26 S HA 0.761 5.226 4.470 -0.008 0.000 0.274 26 S C -1.246 172.560 174.600 -1.323 0.000 1.124 26 S CA -0.630 57.015 58.200 -0.926 0.000 0.869 26 S CB 1.704 64.596 63.200 -0.513 0.000 1.105 26 S HN 0.420 nan 8.310 nan 0.000 0.472 27 F N 0.131 119.825 119.950 -0.427 0.000 2.613 27 F HA 0.811 5.332 4.527 -0.008 0.000 0.314 27 F C 0.418 175.991 175.800 -0.380 0.000 1.075 27 F CA -0.753 56.985 58.000 -0.438 0.000 0.945 27 F CB 2.337 41.149 39.000 -0.313 0.000 1.310 27 F HN 0.721 nan 8.300 nan 0.000 0.467 28 T N 0.067 114.488 114.554 -0.222 0.000 2.893 28 T HA 0.222 4.567 4.350 -0.008 0.000 0.291 28 T C 0.489 175.073 174.700 -0.194 0.000 1.028 28 T CA -0.776 61.201 62.100 -0.206 0.000 0.995 28 T CB 0.959 69.668 68.868 -0.264 0.000 1.051 28 T HN 0.730 nan 8.240 nan 0.000 0.470 29 N N 3.271 122.013 118.700 0.071 0.000 2.550 29 N HA -0.030 4.705 4.740 -0.008 0.000 0.186 29 N C 0.612 176.165 175.510 0.072 0.000 1.110 29 N CA 0.068 53.228 53.050 0.183 0.000 0.912 29 N CB -0.421 38.424 38.487 0.596 0.000 0.968 29 N HN 0.455 nan 8.380 nan 0.000 0.448 30 L N 1.199 122.444 121.223 0.036 0.000 2.454 30 L HA 0.371 4.706 4.340 -0.008 0.000 0.284 30 L C 0.999 177.831 176.870 -0.064 0.000 1.139 30 L CA 0.756 55.634 54.840 0.064 0.000 0.911 30 L CB -0.436 41.675 42.059 0.085 0.000 1.262 30 L HN 0.437 nan 8.230 nan 0.000 0.453 31 G N 3.612 112.431 108.800 0.032 0.000 2.132 31 G HA2 -0.068 3.887 3.960 -0.008 0.000 0.234 31 G HA3 -0.068 3.887 3.960 -0.008 0.000 0.234 31 G C 0.713 175.271 174.900 -0.570 0.000 0.989 31 G CA -0.021 45.049 45.100 -0.050 0.000 0.676 31 G HN 1.984 nan 8.290 nan 0.000 0.522 32 A N -1.064 121.048 122.820 -1.180 0.000 2.364 32 A HA -0.085 4.230 4.320 -0.008 0.000 0.288 32 A C 0.749 177.832 177.584 -0.834 0.000 1.433 32 A CA 2.480 53.483 52.037 -1.723 0.000 0.757 32 A CB -1.150 16.656 19.000 -1.991 0.000 1.098 32 A HN 1.824 nan 8.150 nan 0.000 0.380 33 R N 0.273 120.376 120.500 -0.662 0.000 2.637 33 R HA 0.730 5.065 4.340 -0.008 0.000 0.291 33 R C -0.154 175.965 176.300 -0.301 0.000 0.963 33 R CA -0.872 55.013 56.100 -0.357 0.000 0.901 33 R CB 0.982 31.059 30.300 -0.371 0.000 1.160 33 R HN 0.767 nan 8.270 nan 0.000 0.457 34 I N 4.816 125.243 120.570 -0.237 0.000 2.416 34 I HA 0.044 4.209 4.170 -0.008 0.000 0.288 34 I C 0.083 175.948 176.117 -0.420 0.000 1.051 34 I CA -0.105 60.927 61.300 -0.447 0.000 1.375 34 I CB 1.365 38.970 38.000 -0.659 0.000 1.407 34 I HN 0.560 nan 8.210 nan 0.000 0.516 35 V N 5.725 125.332 119.914 -0.512 0.000 2.788 35 V HA 0.214 4.329 4.120 -0.008 0.000 0.241 35 V C 0.160 176.131 176.094 -0.205 0.000 1.083 35 V CA 0.741 62.882 62.300 -0.264 0.000 1.103 35 V CB -0.142 31.460 31.823 -0.368 0.000 0.800 35 V HN 0.823 nan 8.190 nan 0.000 0.476 36 D N -2.687 117.495 120.400 -0.362 0.000 2.609 36 D HA 0.391 5.026 4.640 -0.008 0.000 0.239 36 D C -2.322 173.826 176.300 -0.252 0.000 1.229 36 D CA -0.382 53.503 54.000 -0.191 0.000 0.808 36 D CB 2.200 42.977 40.800 -0.038 0.000 1.448 36 D HN -0.056 nan 8.370 nan 0.000 0.433 37 W N 2.907 124.039 121.300 -0.281 0.000 3.089 37 W HA 0.436 5.091 4.660 -0.008 0.000 0.333 37 W C -1.654 174.802 176.519 -0.105 0.000 1.053 37 W CA -0.387 56.777 57.345 -0.301 0.000 1.257 37 W CB 0.735 29.992 29.460 -0.338 0.000 1.281 37 W HN 0.360 nan 8.180 nan 0.000 0.427 38 Q N 3.700 123.566 119.800 0.110 0.000 2.389 38 Q HA 0.495 4.830 4.340 -0.008 0.000 0.277 38 Q C -1.189 174.780 176.000 -0.052 0.000 1.082 38 Q CA -0.945 54.842 55.803 -0.027 0.000 0.810 38 Q CB 3.809 32.517 28.738 -0.051 0.000 1.374 38 Q HN 0.314 nan 8.270 nan 0.000 0.422 39 K N 1.838 122.182 120.400 -0.093 0.000 2.443 39 K HA 0.177 4.492 4.320 -0.008 0.000 0.252 39 K C -1.211 175.353 176.600 -0.060 0.000 0.933 39 K CA -0.338 55.913 56.287 -0.060 0.000 0.792 39 K CB 1.078 33.532 32.500 -0.077 0.000 1.185 39 K HN 0.644 nan 8.250 nan 0.000 0.425 40 D N 2.848 123.226 120.400 -0.037 0.000 2.751 40 D HA -0.194 4.441 4.640 -0.008 0.000 0.233 40 D C 0.599 176.860 176.300 -0.065 0.000 1.149 40 D CA 1.831 55.807 54.000 -0.040 0.000 0.682 40 D CB -1.152 39.628 40.800 -0.033 0.000 1.068 40 D HN 1.091 nan 8.370 nan 0.000 0.429 41 G N -0.383 108.364 108.800 -0.088 0.000 2.153 41 G HA2 -0.378 3.577 3.960 -0.008 0.000 0.252 41 G HA3 -0.378 3.577 3.960 -0.008 0.000 0.252 41 G C 0.253 175.031 174.900 -0.203 0.000 0.994 41 G CA 0.885 45.902 45.100 -0.138 0.000 0.698 41 G HN 0.627 nan 8.290 nan 0.000 0.521 42 K N 0.851 121.149 120.400 -0.170 0.000 2.274 42 K HA 0.554 4.869 4.320 -0.008 0.000 0.262 42 K C 0.389 176.899 176.600 -0.150 0.000 0.961 42 K CA -0.942 55.246 56.287 -0.164 0.000 0.833 42 K CB 0.539 32.990 32.500 -0.083 0.000 1.102 42 K HN 0.211 nan 8.250 nan 0.000 0.436 43 H N 4.747 123.803 119.070 -0.023 0.000 2.732 43 H HA 0.067 4.618 4.556 -0.008 0.000 0.351 43 H C 0.611 175.937 175.328 -0.003 0.000 1.090 43 H CA 0.337 56.381 56.048 -0.007 0.000 1.431 43 H CB 0.954 30.741 29.762 0.043 0.000 1.447 43 H HN 0.596 nan 8.280 nan 0.000 0.582 44 L N 3.090 124.379 121.223 0.109 0.000 2.556 44 L HA 0.219 4.554 4.340 -0.008 0.000 0.226 44 L C 1.042 178.025 176.870 0.188 0.000 1.089 44 L CA 0.451 55.343 54.840 0.088 0.000 0.864 44 L CB 0.296 42.277 42.059 -0.130 0.000 1.067 44 L HN 0.484 nan 8.230 nan 0.000 0.477 45 I N -3.411 117.215 120.570 0.094 0.000 3.239 45 I HA 0.436 4.601 4.170 -0.008 0.000 0.314 45 I C -0.964 175.098 176.117 -0.091 0.000 1.126 45 I CA -1.066 60.200 61.300 -0.055 0.000 0.973 45 I CB 1.948 39.832 38.000 -0.193 0.000 1.252 45 I HN -0.262 nan 8.210 nan 0.000 0.463 46 L N 1.744 122.863 121.223 -0.174 0.000 2.325 46 L HA 0.886 5.221 4.340 -0.008 0.000 0.279 46 L C 0.295 177.033 176.870 -0.220 0.000 1.054 46 L CA -0.347 54.291 54.840 -0.336 0.000 0.804 46 L CB 1.297 42.944 42.059 -0.686 0.000 1.200 46 L HN 0.959 nan 8.230 nan 0.000 0.436 47 G N 1.329 109.984 108.800 -0.241 0.000 2.576 47 G HA2 0.546 4.500 3.960 -0.008 0.000 0.290 47 G HA3 0.546 4.500 3.960 -0.008 0.000 0.290 47 G C -1.600 173.030 174.900 -0.450 0.000 1.442 47 G CA -0.568 44.401 45.100 -0.218 0.000 0.792 47 G HN 0.315 nan 8.290 nan 0.000 0.491 48 F N -0.821 119.020 119.950 -0.182 0.000 2.525 48 F HA 0.434 4.956 4.527 -0.009 0.000 0.346 48 F C 0.879 176.739 175.800 0.101 0.000 1.072 48 F CA -0.946 56.846 58.000 -0.347 0.000 1.033 48 F CB 2.006 40.498 39.000 -0.846 0.000 1.324 48 F HN 0.332 nan 8.300 nan 0.000 0.491 49 D N -0.433 120.126 120.400 0.264 0.000 2.369 49 D HA 0.082 4.717 4.640 -0.008 0.000 0.211 49 D C -0.168 176.104 176.300 -0.047 0.000 1.077 49 D CA 0.567 54.719 54.000 0.252 0.000 0.842 49 D CB 0.697 41.613 40.800 0.193 0.000 0.947 49 D HN 0.401 nan 8.370 nan 0.000 0.509 50 S N -1.334 114.113 115.700 -0.422 0.000 2.611 50 S HA 0.536 5.001 4.470 -0.008 0.000 0.268 50 S C 0.748 174.903 174.600 -0.742 0.000 1.156 50 S CA -0.267 57.289 58.200 -1.075 0.000 0.817 50 S CB 1.669 64.560 63.200 -0.516 0.000 1.122 50 S HN -0.109 nan 8.310 nan 0.000 0.466 51 A N 1.656 124.068 122.820 -0.680 0.000 1.883 51 A HA -0.062 4.253 4.320 -0.008 0.000 0.217 51 A C 2.004 179.571 177.584 -0.029 0.000 1.186 51 A CA 1.722 53.706 52.037 -0.089 0.000 0.624 51 A CB -1.017 17.974 19.000 -0.015 0.000 0.822 51 A HN 0.801 nan 8.150 nan 0.000 0.444 52 K N -0.311 120.003 120.400 -0.144 0.000 2.074 52 K HA -0.212 4.103 4.320 -0.008 0.000 0.209 52 K C 1.894 178.361 176.600 -0.221 0.000 1.048 52 K CA 1.696 57.894 56.287 -0.148 0.000 0.926 52 K CB -0.310 32.091 32.500 -0.165 0.000 0.713 52 K HN 0.680 nan 8.250 nan 0.000 0.444 53 E N -0.152 119.837 120.200 -0.352 0.000 2.058 53 E HA -0.200 4.145 4.350 -0.008 0.000 0.194 53 E C 2.046 178.217 176.600 -0.714 0.000 0.997 53 E CA 1.433 57.405 56.400 -0.713 0.000 0.801 53 E CB -0.229 28.863 29.700 -1.014 0.000 0.746 53 E HN 0.389 nan 8.360 nan 0.000 0.450 54 Y N 0.763 120.965 120.300 -0.162 0.000 2.145 54 Y HA -0.181 4.364 4.550 -0.009 0.000 0.286 54 Y C 2.280 178.160 175.900 -0.033 0.000 1.145 54 Y CA 0.908 59.063 58.100 0.092 0.000 1.148 54 Y CB -0.124 38.465 38.460 0.216 0.000 0.981 54 Y HN 0.007 nan 8.280 nan 0.000 0.507 55 L N -0.478 120.789 121.223 0.074 0.000 2.217 55 L HA -0.158 4.177 4.340 -0.008 0.000 0.211 55 L C 1.834 178.660 176.870 -0.073 0.000 1.107 55 L CA 1.366 56.205 54.840 -0.001 0.000 0.783 55 L CB -0.362 41.690 42.059 -0.012 0.000 0.919 55 L HN 0.342 nan 8.230 nan 0.000 0.442 56 E N -0.186 119.923 120.200 -0.151 0.000 2.166 56 E HA -0.068 4.277 4.350 -0.008 0.000 0.192 56 E C 1.931 178.399 176.600 -0.220 0.000 0.967 56 E CA 0.425 56.717 56.400 -0.180 0.000 0.840 56 E CB 0.327 29.906 29.700 -0.203 0.000 0.795 56 E HN 0.406 nan 8.360 nan 0.000 0.470 57 K N 0.117 120.315 120.400 -0.337 0.000 2.056 57 K HA 0.033 4.348 4.320 -0.008 0.000 0.205 57 K C 0.228 176.737 176.600 -0.152 0.000 1.035 57 K CA 0.800 56.875 56.287 -0.354 0.000 0.955 57 K CB 0.427 32.487 32.500 -0.734 0.000 0.769 57 K HN -0.116 nan 8.250 nan 0.000 0.447 58 D N -1.740 118.656 120.400 -0.007 0.000 2.804 58 D HA 0.239 4.874 4.640 -0.008 0.000 0.209 58 D C -1.069 175.377 176.300 0.244 0.000 1.314 58 D CA -0.330 53.736 54.000 0.111 0.000 0.894 58 D CB 1.715 42.614 40.800 0.165 0.000 1.615 58 D HN 0.083 nan 8.370 nan 0.000 0.571 59 A N 3.208 126.081 122.820 0.089 0.000 2.275 59 A HA 0.119 4.434 4.320 -0.008 0.000 0.212 59 A C 0.906 178.615 177.584 0.208 0.000 1.201 59 A CA 0.332 52.487 52.037 0.197 0.000 0.843 59 A CB -0.375 18.703 19.000 0.130 0.000 0.873 59 A HN 0.648 nan 8.150 nan 0.000 0.492 60 Y N 0.299 120.717 120.300 0.197 0.000 2.347 60 Y HA 0.059 4.604 4.550 -0.009 0.000 0.294 60 Y C -1.390 174.510 175.900 -0.001 0.000 1.117 60 Y CA -0.722 57.328 58.100 -0.083 0.000 1.184 60 Y CB -0.810 37.406 38.460 -0.408 0.000 1.047 60 Y HN 0.162 nan 8.280 nan 0.000 0.546 61 P HA -0.020 nan 4.420 nan 0.000 0.260 61 P C 0.757 178.259 177.300 0.336 0.000 1.185 61 P CA 2.126 65.543 63.100 0.528 0.000 0.763 61 P CB 0.319 32.298 31.700 0.466 0.000 0.776 62 G N 2.240 111.199 108.800 0.264 0.000 2.245 62 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.264 62 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.264 62 G C 0.523 175.474 174.900 0.085 0.000 0.985 62 G CA 0.138 45.304 45.100 0.110 0.000 0.625 62 G HN 0.857 nan 8.290 nan 0.000 0.536 63 A N -0.122 122.763 122.820 0.109 0.000 2.332 63 A HA 0.670 4.985 4.320 -0.008 0.000 0.258 63 A C 0.713 178.371 177.584 0.124 0.000 1.087 63 A CA 1.033 53.117 52.037 0.078 0.000 0.802 63 A CB 0.371 19.464 19.000 0.155 0.000 1.042 63 A HN 0.710 nan 8.150 nan 0.000 0.489 64 T N 1.331 115.923 114.554 0.064 0.000 2.761 64 T HA 0.456 4.801 4.350 -0.008 0.000 0.296 64 T C 0.092 174.896 174.700 0.173 0.000 0.934 64 T CA 0.033 62.199 62.100 0.109 0.000 1.091 64 T CB 0.037 68.876 68.868 -0.049 0.000 0.896 64 T HN 1.018 nan 8.240 nan 0.000 0.515 65 V N 1.460 121.433 119.914 0.098 0.000 2.581 65 V HA 1.087 5.202 4.120 -0.008 0.000 0.303 65 V C 0.283 176.367 176.094 -0.016 0.000 1.041 65 V CA -0.391 61.917 62.300 0.014 0.000 0.907 65 V CB 1.276 32.910 31.823 -0.316 0.000 0.994 65 V HN 1.063 nan 8.190 nan 0.000 0.442 66 G N 3.225 112.039 108.800 0.024 0.000 2.323 66 G HA2 0.437 4.392 3.960 -0.008 0.000 0.291 66 G HA3 0.437 4.392 3.960 -0.008 0.000 0.291 66 G C -2.929 171.913 174.900 -0.097 0.000 1.278 66 G CA 0.103 45.135 45.100 -0.113 0.000 0.860 66 G HN 0.451 nan 8.290 nan 0.000 0.504 67 P HA 0.091 nan 4.420 nan 0.000 0.222 67 P C 0.861 177.837 177.300 -0.540 0.000 1.147 67 P CA 1.688 64.495 63.100 -0.488 0.000 0.790 67 P CB -0.029 31.381 31.700 -0.483 0.000 0.780 68 T N -3.020 111.385 114.554 -0.250 0.000 2.812 68 T HA 0.747 5.092 4.350 -0.008 0.000 0.282 68 T C -0.261 174.426 174.700 -0.021 0.000 0.990 68 T CA -1.075 60.951 62.100 -0.123 0.000 0.960 68 T CB 1.914 70.821 68.868 0.065 0.000 0.948 68 T HN 0.036 nan 8.240 nan 0.000 0.438 69 A N 2.528 125.320 122.820 -0.047 0.000 2.354 69 A HA 0.879 5.194 4.320 -0.008 0.000 0.269 69 A C 1.113 178.786 177.584 0.148 0.000 1.109 69 A CA 0.340 52.426 52.037 0.082 0.000 0.800 69 A CB -0.532 18.444 19.000 -0.040 0.000 1.045 69 A HN 2.317 nan 8.150 nan 0.000 0.489 70 G N 1.241 110.209 108.800 0.279 0.000 2.631 70 G HA2 -0.057 3.898 3.960 -0.008 0.000 0.504 70 G HA3 -0.057 3.898 3.960 -0.008 0.000 0.504 70 G C -0.527 174.287 174.900 -0.143 0.000 1.306 70 G CA -0.572 44.509 45.100 -0.033 0.000 0.897 70 G HN 0.954 nan 8.290 nan 0.000 0.520 71 R N -0.684 119.732 120.500 -0.139 0.000 2.265 71 R HA 0.579 4.914 4.340 -0.008 0.000 0.319 71 R C -0.088 176.181 176.300 -0.053 0.000 1.006 71 R CA -0.505 55.526 56.100 -0.114 0.000 0.880 71 R CB 1.034 31.260 30.300 -0.124 0.000 1.077 71 R HN 0.419 nan 8.270 nan 0.000 0.454 72 I N 3.082 123.635 120.570 -0.029 0.000 2.330 72 I HA 0.164 4.329 4.170 -0.008 0.000 0.289 72 I C 0.344 176.451 176.117 -0.016 0.000 1.001 72 I CA -0.627 60.667 61.300 -0.010 0.000 1.193 72 I CB 1.421 39.428 38.000 0.011 0.000 1.345 72 I HN 0.364 nan 8.210 nan 0.000 0.461 73 K N 6.702 127.091 120.400 -0.018 0.000 2.491 73 K HA -0.097 4.218 4.320 -0.008 0.000 0.279 73 K C 0.037 176.630 176.600 -0.012 0.000 1.026 73 K CA 0.540 56.816 56.287 -0.017 0.000 1.070 73 K CB 0.246 32.736 32.500 -0.018 0.000 0.887 73 K HN 0.638 nan 8.250 nan 0.000 0.481 74 D N 3.000 123.393 120.400 -0.012 0.000 3.070 74 D HA -0.208 4.427 4.640 -0.008 0.000 0.220 74 D C 0.653 176.948 176.300 -0.009 0.000 1.176 74 D CA 1.548 55.543 54.000 -0.009 0.000 0.924 74 D CB -1.346 39.449 40.800 -0.008 0.000 1.124 74 D HN 1.040 nan 8.370 nan 0.000 0.411 75 G N -0.407 108.387 108.800 -0.010 0.000 2.179 75 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.257 75 G HA3 -0.324 3.631 3.960 -0.008 0.000 0.257 75 G C 0.186 175.073 174.900 -0.022 0.000 1.010 75 G CA 0.616 45.707 45.100 -0.016 0.000 0.736 75 G HN 0.482 nan 8.290 nan 0.000 0.513 76 L N 0.451 121.668 121.223 -0.010 0.000 2.282 76 L HA 0.686 5.021 4.340 -0.008 0.000 0.288 76 L C 0.613 177.491 176.870 0.013 0.000 1.033 76 L CA -1.043 53.799 54.840 0.002 0.000 0.807 76 L CB 1.774 43.836 42.059 0.004 0.000 1.209 76 L HN 0.270 nan 8.230 nan 0.000 0.423 77 V N 0.747 120.680 119.914 0.032 0.000 2.914 77 V HA 0.629 4.744 4.120 -0.008 0.000 0.314 77 V C -0.703 175.444 176.094 0.088 0.000 1.084 77 V CA -1.067 61.257 62.300 0.039 0.000 0.963 77 V CB 2.079 33.909 31.823 0.012 0.000 1.025 77 V HN 0.593 nan 8.190 nan 0.000 0.432 78 K N 2.461 122.906 120.400 0.075 0.000 2.235 78 K HA 0.786 5.101 4.320 -0.008 0.000 0.266 78 K C -1.239 175.419 176.600 0.096 0.000 0.980 78 K CA -0.369 55.983 56.287 0.107 0.000 0.849 78 K CB 1.503 34.044 32.500 0.069 0.000 1.098 78 K HN 0.788 nan 8.250 nan 0.000 0.445 79 I N 2.998 123.668 120.570 0.166 0.000 2.447 79 I HA 0.130 4.295 4.170 -0.008 0.000 0.287 79 I C -0.334 175.870 176.117 0.145 0.000 1.023 79 I CA -0.696 60.643 61.300 0.065 0.000 1.083 79 I CB 2.035 39.897 38.000 -0.230 0.000 1.245 79 I HN 0.717 nan 8.210 nan 0.000 0.434 80 S N 3.671 119.418 115.700 0.078 0.000 3.550 80 S HA -0.219 4.246 4.470 -0.008 0.000 0.372 80 S C 1.242 175.894 174.600 0.088 0.000 0.966 80 S CA 0.556 58.802 58.200 0.078 0.000 1.229 80 S CB -1.721 61.523 63.200 0.072 0.000 0.917 80 S HN 1.526 nan 8.310 nan 0.000 0.496 81 G N -0.056 108.789 108.800 0.075 0.000 2.196 81 G HA2 -0.397 3.558 3.960 -0.008 0.000 0.268 81 G HA3 -0.397 3.558 3.960 -0.008 0.000 0.268 81 G C -0.102 174.836 174.900 0.064 0.000 0.975 81 G CA 1.141 46.276 45.100 0.058 0.000 0.648 81 G HN 1.041 nan 8.290 nan 0.000 0.538 82 K N 0.658 121.125 120.400 0.112 0.000 2.164 82 K HA 0.491 4.806 4.320 -0.008 0.000 0.258 82 K C -0.780 175.891 176.600 0.118 0.000 0.951 82 K CA -0.888 55.447 56.287 0.080 0.000 0.844 82 K CB 0.799 33.354 32.500 0.092 0.000 1.099 82 K HN -0.012 nan 8.250 nan 0.000 0.435 83 D N 2.219 122.615 120.400 -0.007 0.000 2.345 83 D HA 0.164 4.799 4.640 -0.008 0.000 0.247 83 D C -1.037 175.194 176.300 -0.115 0.000 1.108 83 D CA 0.464 54.473 54.000 0.015 0.000 0.894 83 D CB 0.523 41.305 40.800 -0.030 0.000 1.203 83 D HN 0.336 nan 8.370 nan 0.000 0.430 84 Y N 0.609 120.884 120.300 -0.041 0.000 2.386 84 Y HA 0.404 4.953 4.550 -0.002 0.000 0.334 84 Y C -0.131 175.717 175.900 -0.085 0.000 1.002 84 Y CA -0.829 57.234 58.100 -0.063 0.000 1.068 84 Y CB 1.214 39.627 38.460 -0.078 0.000 1.203 84 Y HN 0.131 nan 8.280 nan 0.000 0.443 85 I N 4.961 125.550 120.570 0.032 0.000 2.304 85 I HA 0.312 4.477 4.170 -0.008 0.000 0.291 85 I C -0.434 175.657 176.117 -0.044 0.000 1.018 85 I CA -0.152 61.141 61.300 -0.013 0.000 1.260 85 I CB 0.497 38.484 38.000 -0.022 0.000 1.390 85 I HN 0.377 nan 8.210 nan 0.000 0.475 86 L N 5.213 126.373 121.223 -0.104 0.000 2.439 86 L HA 0.312 4.647 4.340 -0.008 0.000 0.259 86 L C 0.983 177.816 176.870 -0.063 0.000 1.129 86 L CA -0.631 54.094 54.840 -0.191 0.000 0.803 86 L CB 0.252 42.088 42.059 -0.371 0.000 1.161 86 L HN 0.620 nan 8.230 nan 0.000 0.462 87 N N 1.360 120.052 118.700 -0.015 0.000 2.412 87 N HA -0.060 4.675 4.740 -0.008 0.000 0.258 87 N C -0.977 174.562 175.510 0.048 0.000 1.236 87 N CA 0.154 53.229 53.050 0.042 0.000 0.882 87 N CB 0.544 39.088 38.487 0.094 0.000 1.066 87 N HN 0.535 nan 8.380 nan 0.000 0.465 88 Q N 2.255 122.077 119.800 0.038 0.000 2.368 88 Q HA 0.156 4.491 4.340 -0.008 0.000 0.256 88 Q C 0.247 176.275 176.000 0.048 0.000 0.980 88 Q CA -0.624 55.200 55.803 0.035 0.000 0.887 88 Q CB 0.762 29.511 28.738 0.018 0.000 1.221 88 Q HN 0.635 nan 8.270 nan 0.000 0.458 89 N N 1.703 120.439 118.700 0.060 0.000 2.171 89 N HA -0.030 4.705 4.740 -0.008 0.000 0.212 89 N C -0.427 175.120 175.510 0.061 0.000 1.184 89 N CA -0.029 53.065 53.050 0.072 0.000 0.888 89 N CB 0.828 39.383 38.487 0.113 0.000 1.038 89 N HN 0.530 nan 8.380 nan 0.000 0.517 90 E N 0.740 120.963 120.200 0.038 0.000 2.731 90 E HA 0.420 4.765 4.350 -0.008 0.000 0.248 90 E C 0.205 176.814 176.600 0.015 0.000 1.084 90 E CA -0.189 56.227 56.400 0.027 0.000 0.776 90 E CB 0.142 29.845 29.700 0.006 0.000 1.404 90 E HN 0.283 nan 8.360 nan 0.000 0.395 91 G N 4.784 113.596 108.800 0.019 0.000 2.566 91 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.280 91 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.280 91 G C -1.663 173.243 174.900 0.009 0.000 1.225 91 G CA 0.046 45.154 45.100 0.012 0.000 0.966 91 G HN 0.534 nan 8.290 nan 0.000 0.560 92 P HA 0.182 nan 4.420 nan 0.000 0.249 92 P C 0.546 177.845 177.300 -0.001 0.000 1.229 92 P CA 0.712 63.812 63.100 0.001 0.000 0.788 92 P CB 0.291 31.989 31.700 -0.002 0.000 1.072 93 Q N -0.197 119.601 119.800 -0.004 0.000 2.221 93 Q HA 0.381 4.716 4.340 -0.008 0.000 0.242 93 Q C -0.070 175.932 176.000 0.003 0.000 0.940 93 Q CA 0.280 56.078 55.803 -0.010 0.000 0.896 93 Q CB 0.356 29.077 28.738 -0.028 0.000 1.226 93 Q HN -0.170 nan 8.270 nan 0.000 0.463 94 T N 2.181 116.738 114.554 0.005 0.000 2.781 94 T HA 0.426 4.771 4.350 -0.008 0.000 0.305 94 T C -0.947 173.761 174.700 0.013 0.000 1.001 94 T CA -0.492 61.629 62.100 0.035 0.000 0.950 94 T CB 0.050 68.947 68.868 0.049 0.000 0.955 94 T HN 0.277 nan 8.240 nan 0.000 0.471 95 L N 5.462 126.685 121.223 0.000 0.000 2.282 95 L HA 0.432 4.767 4.340 -0.008 0.000 0.288 95 L C 0.086 176.941 176.870 -0.025 0.000 1.033 95 L CA -0.029 54.733 54.840 -0.131 0.000 0.807 95 L CB -0.098 41.855 42.059 -0.176 0.000 1.209 95 L HN 0.673 nan 8.230 nan 0.000 0.423 96 H N 4.608 123.657 119.070 -0.034 0.000 2.506 96 H HA -0.167 4.384 4.556 -0.008 0.000 0.323 96 H C 1.347 176.728 175.328 0.087 0.000 1.076 96 H CA 0.890 56.913 56.048 -0.042 0.000 1.108 96 H CB -1.306 28.321 29.762 -0.225 0.000 1.569 96 H HN 1.077 nan 8.280 nan 0.000 0.399 97 G N -1.731 107.212 108.800 0.239 0.000 2.184 97 G HA2 0.034 3.989 3.960 -0.008 0.000 0.264 97 G HA3 0.034 3.989 3.960 -0.008 0.000 0.264 97 G C 1.049 176.145 174.900 0.326 0.000 0.975 97 G CA 1.098 46.361 45.100 0.272 0.000 0.642 97 G HN 1.866 nan 8.290 nan 0.000 0.536 98 G N -0.675 108.289 108.800 0.274 0.000 2.655 98 G HA2 0.362 4.316 3.960 -0.008 0.000 0.680 98 G HA3 0.362 4.316 3.960 -0.008 0.000 0.680 98 G C -0.107 174.941 174.900 0.246 0.000 1.302 98 G CA 0.522 45.762 45.100 0.233 0.000 0.872 98 G HN 2.011 nan 8.290 nan 0.000 0.540 99 E N 0.504 120.813 120.200 0.182 0.000 2.415 99 E HA 0.379 4.724 4.350 -0.008 0.000 0.262 99 E C 0.153 176.840 176.600 0.145 0.000 1.038 99 E CA 0.479 56.975 56.400 0.159 0.000 0.921 99 E CB 0.412 30.173 29.700 0.102 0.000 0.950 99 E HN 0.652 nan 8.360 nan 0.000 0.438 100 E N 0.189 120.454 120.200 0.108 0.000 2.269 100 E HA -0.224 4.121 4.350 -0.008 0.000 0.223 100 E C -0.412 176.205 176.600 0.030 0.000 1.244 100 E CA 0.954 57.364 56.400 0.017 0.000 0.713 100 E CB -1.541 28.168 29.700 0.015 0.000 1.178 100 E HN 0.562 nan 8.360 nan 0.000 0.370 101 S N -0.311 115.456 115.700 0.111 0.000 2.598 101 S HA 0.381 4.846 4.470 -0.008 0.000 0.267 101 S C 1.913 176.581 174.600 0.112 0.000 1.189 101 S CA 0.007 58.317 58.200 0.182 0.000 1.010 101 S CB 0.593 63.996 63.200 0.339 0.000 1.084 101 S HN 0.436 nan 8.310 nan 0.000 0.541 102 I N 1.006 121.700 120.570 0.207 0.000 2.502 102 I HA -0.169 3.996 4.170 -0.008 0.000 0.258 102 I C 1.987 178.343 176.117 0.398 0.000 1.172 102 I CA 1.960 63.404 61.300 0.239 0.000 1.430 102 I CB -0.833 37.332 38.000 0.275 0.000 1.086 102 I HN 0.753 nan 8.210 nan 0.000 0.440 103 H N 1.445 120.670 119.070 0.258 0.000 2.546 103 H HA -0.006 4.545 4.556 -0.009 0.000 0.277 103 H C 1.765 177.181 175.328 0.146 0.000 1.004 103 H CA 1.432 57.604 56.048 0.207 0.000 1.231 103 H CB -0.891 28.981 29.762 0.184 0.000 1.382 103 H HN 0.571 nan 8.280 nan 0.000 0.580 104 T N -2.111 112.208 114.554 -0.392 0.000 3.054 104 T HA 0.181 4.526 4.350 -0.008 0.000 0.255 104 T C 0.592 175.264 174.700 -0.047 0.000 1.035 104 T CA -0.648 61.295 62.100 -0.261 0.000 0.941 104 T CB 0.534 69.188 68.868 -0.356 0.000 1.026 104 T HN -0.012 nan 8.240 nan 0.000 0.533 105 K N 1.518 121.946 120.400 0.046 0.000 2.118 105 K HA 0.460 4.775 4.320 -0.008 0.000 0.264 105 K C -0.332 176.399 176.600 0.218 0.000 1.000 105 K CA -0.668 55.663 56.287 0.072 0.000 0.929 105 K CB 1.542 34.017 32.500 -0.040 0.000 1.021 105 K HN 0.272 nan 8.250 nan 0.000 0.463 106 L N 2.652 123.977 121.223 0.169 0.000 2.283 106 L HA 0.194 4.529 4.340 -0.008 0.000 0.287 106 L C -0.385 176.681 176.870 0.327 0.000 1.073 106 L CA -0.669 54.326 54.840 0.259 0.000 0.822 106 L CB 0.157 42.326 42.059 0.183 0.000 1.186 106 L HN 0.357 nan 8.230 nan 0.000 0.436 107 W N 2.306 123.699 121.300 0.156 0.000 2.283 107 W HA 0.340 4.996 4.660 -0.008 0.000 0.341 107 W C 0.939 177.636 176.519 0.297 0.000 1.206 107 W CA -0.559 56.911 57.345 0.209 0.000 1.294 107 W CB 0.794 30.413 29.460 0.265 0.000 1.154 107 W HN 0.428 nan 8.180 nan 0.000 0.613 108 T N -0.201 114.618 114.554 0.443 0.000 2.816 108 T HA 0.624 4.969 4.350 -0.008 0.000 0.282 108 T C -0.933 174.006 174.700 0.398 0.000 0.993 108 T CA -0.225 62.053 62.100 0.297 0.000 0.994 108 T CB 1.030 69.967 68.868 0.114 0.000 1.025 108 T HN 0.488 nan 8.240 nan 0.000 0.529 109 Y N -2.480 117.874 120.300 0.090 0.000 2.641 109 Y HA 0.730 5.275 4.550 -0.009 0.000 0.333 109 Y C -1.577 174.257 175.900 -0.110 0.000 1.174 109 Y CA -1.282 56.761 58.100 -0.095 0.000 1.057 109 Y CB 1.136 39.345 38.460 -0.418 0.000 1.322 109 Y HN 0.786 nan 8.280 nan 0.000 0.457 110 E N 1.638 121.841 120.200 0.005 0.000 2.308 110 E HA 0.591 4.936 4.350 -0.008 0.000 0.275 110 E C -1.699 174.921 176.600 0.034 0.000 0.890 110 E CA -1.246 55.141 56.400 -0.021 0.000 0.754 110 E CB 3.361 33.034 29.700 -0.045 0.000 1.207 110 E HN 0.517 nan 8.360 nan 0.000 0.426 111 V N 2.044 121.994 119.914 0.059 0.000 2.481 111 V HA 0.391 4.506 4.120 -0.008 0.000 0.286 111 V C -0.231 175.873 176.094 0.016 0.000 1.042 111 V CA -0.262 62.060 62.300 0.037 0.000 0.928 111 V CB 1.733 33.602 31.823 0.078 0.000 0.986 111 V HN 0.705 nan 8.190 nan 0.000 0.462 112 T N 3.185 117.744 114.554 0.008 0.000 2.864 112 T HA 0.241 4.586 4.350 -0.008 0.000 0.299 112 T C -0.738 173.972 174.700 0.017 0.000 1.011 112 T CA -0.403 61.703 62.100 0.009 0.000 0.975 112 T CB 0.972 69.842 68.868 0.004 0.000 0.962 112 T HN 0.714 nan 8.240 nan 0.000 0.448 113 D N 3.377 123.789 120.400 0.019 0.000 2.347 113 D HA 0.214 4.849 4.640 -0.008 0.000 0.235 113 D C 0.375 176.684 176.300 0.014 0.000 1.149 113 D CA -0.489 53.525 54.000 0.022 0.000 0.850 113 D CB 0.732 41.546 40.800 0.024 0.000 1.061 113 D HN 0.458 nan 8.370 nan 0.000 0.487 114 L N 3.461 124.692 121.223 0.012 0.000 2.872 114 L HA 0.309 4.644 4.340 -0.008 0.000 0.245 114 L C 1.659 178.530 176.870 0.000 0.000 1.211 114 L CA -0.057 54.785 54.840 0.004 0.000 1.013 114 L CB -0.107 41.952 42.059 -0.000 0.000 1.326 114 L HN 0.722 nan 8.230 nan 0.000 0.525 115 G N 1.127 109.930 108.800 0.005 0.000 3.487 115 G HA2 -0.437 3.518 3.960 -0.008 0.000 0.295 115 G HA3 -0.437 3.518 3.960 -0.008 0.000 0.295 115 G C 1.006 175.902 174.900 -0.007 0.000 1.454 115 G CA 0.454 45.554 45.100 0.001 0.000 1.039 115 G HN 0.306 nan 8.290 nan 0.000 0.624 116 A N 1.009 123.818 122.820 -0.019 0.000 2.067 116 A HA 0.397 4.712 4.320 -0.008 0.000 0.219 116 A C 1.121 178.674 177.584 -0.052 0.000 1.158 116 A CA 2.414 54.429 52.037 -0.037 0.000 0.661 116 A CB -0.184 18.793 19.000 -0.040 0.000 0.801 116 A HN 0.903 nan 8.150 nan 0.000 0.452 117 E N -0.596 119.587 120.200 -0.028 0.000 2.293 117 E HA 0.550 4.895 4.350 -0.008 0.000 0.270 117 E C -1.910 174.701 176.600 0.019 0.000 0.879 117 E CA -0.569 55.822 56.400 -0.014 0.000 0.756 117 E CB 2.150 31.842 29.700 -0.014 0.000 1.208 117 E HN -0.027 nan 8.360 nan 0.000 0.428 118 V N 3.742 123.689 119.914 0.056 0.000 2.540 118 V HA 0.344 4.459 4.120 -0.008 0.000 0.302 118 V C -0.675 175.464 176.094 0.076 0.000 1.035 118 V CA -0.739 61.602 62.300 0.068 0.000 0.873 118 V CB 1.775 33.654 31.823 0.093 0.000 0.992 118 V HN 0.708 nan 8.190 nan 0.000 0.428 119 Q N 2.696 122.519 119.800 0.037 0.000 2.345 119 Q HA 0.773 5.108 4.340 -0.008 0.000 0.268 119 Q C -1.424 174.551 176.000 -0.042 0.000 1.054 119 Q CA -0.860 54.949 55.803 0.010 0.000 0.835 119 Q CB 3.074 31.813 28.738 0.002 0.000 1.339 119 Q HN 0.535 nan 8.270 nan 0.000 0.447 120 V N 2.079 121.920 119.914 -0.120 0.000 2.380 120 V HA 0.279 4.394 4.120 -0.008 0.000 0.286 120 V C -0.578 175.285 176.094 -0.386 0.000 1.015 120 V CA -0.724 61.400 62.300 -0.293 0.000 0.834 120 V CB 1.267 32.840 31.823 -0.417 0.000 1.009 120 V HN 0.604 nan 8.190 nan 0.000 0.428 121 K N 4.931 125.163 120.400 -0.280 0.000 2.263 121 K HA 0.530 4.845 4.320 -0.008 0.000 0.282 121 K C -1.131 175.375 176.600 -0.157 0.000 1.089 121 K CA -0.346 55.849 56.287 -0.154 0.000 0.907 121 K CB 0.428 32.906 32.500 -0.037 0.000 1.148 121 K HN 0.439 nan 8.250 nan 0.000 0.470 122 F N 1.481 121.469 119.950 0.063 0.000 2.397 122 F HA 0.324 4.846 4.527 -0.008 0.000 0.331 122 F C 0.477 176.522 175.800 0.407 0.000 1.090 122 F CA -0.303 57.821 58.000 0.206 0.000 1.065 122 F CB 1.971 40.927 39.000 -0.073 0.000 1.184 122 F HN 0.342 nan 8.300 nan 0.000 0.499 123 S N 2.790 118.926 115.700 0.727 0.000 2.548 123 S HA 0.833 5.298 4.470 -0.008 0.000 0.286 123 S C -1.646 173.118 174.600 0.274 0.000 1.098 123 S CA -0.618 57.876 58.200 0.490 0.000 0.930 123 S CB 2.168 65.502 63.200 0.224 0.000 1.070 123 S HN 0.511 nan 8.310 nan 0.000 0.480 124 L N 2.091 123.228 121.223 -0.143 0.000 2.591 124 L HA 0.653 4.988 4.340 -0.008 0.000 0.257 124 L C -1.891 174.769 176.870 -0.349 0.000 0.935 124 L CA -0.399 54.134 54.840 -0.512 0.000 0.873 124 L CB 1.747 42.885 42.059 -1.535 0.000 1.397 124 L HN 0.482 nan 8.230 nan 0.000 0.414 125 V N 2.697 122.455 119.914 -0.260 0.000 2.417 125 V HA 0.553 4.668 4.120 -0.008 0.000 0.291 125 V C -0.007 175.982 176.094 -0.175 0.000 1.024 125 V CA -0.417 61.776 62.300 -0.177 0.000 0.861 125 V CB 1.703 33.460 31.823 -0.110 0.000 0.985 125 V HN 0.785 nan 8.190 nan 0.000 0.436 126 S N 4.908 120.518 115.700 -0.149 0.000 2.430 126 S HA 0.356 4.821 4.470 -0.008 0.000 0.289 126 S C 0.144 174.709 174.600 -0.059 0.000 1.143 126 S CA -0.666 57.473 58.200 -0.101 0.000 1.067 126 S CB -0.177 62.972 63.200 -0.086 0.000 0.964 126 S HN 0.815 nan 8.310 nan 0.000 0.485 127 N N 3.390 122.069 118.700 -0.035 0.000 2.453 127 N HA 0.092 4.827 4.740 -0.008 0.000 0.253 127 N C -0.487 175.030 175.510 0.013 0.000 1.252 127 N CA -0.121 52.920 53.050 -0.014 0.000 0.917 127 N CB 0.336 38.820 38.487 -0.006 0.000 1.117 127 N HN 0.672 nan 8.380 nan 0.000 0.442 128 D N 0.097 120.505 120.400 0.013 0.000 2.450 128 D HA 0.226 4.861 4.640 -0.008 0.000 0.247 128 D C 1.142 177.474 176.300 0.053 0.000 1.162 128 D CA 1.392 55.411 54.000 0.032 0.000 0.879 128 D CB -0.058 40.755 40.800 0.023 0.000 1.163 128 D HN 0.678 nan 8.370 nan 0.000 0.472 129 G N 2.655 111.504 108.800 0.082 0.000 2.213 129 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.236 129 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.236 129 G C 0.569 175.532 174.900 0.106 0.000 0.991 129 G CA 0.206 45.360 45.100 0.091 0.000 0.629 129 G HN 0.705 nan 8.290 nan 0.000 0.517 130 T N 2.082 116.704 114.554 0.114 0.000 2.792 130 T HA 0.327 4.672 4.350 -0.008 0.000 0.286 130 T C 1.020 175.856 174.700 0.227 0.000 0.970 130 T CA 1.011 63.187 62.100 0.127 0.000 1.187 130 T CB 0.208 69.126 68.868 0.084 0.000 0.915 130 T HN 0.597 nan 8.240 nan 0.000 0.529 131 N N 2.009 120.813 118.700 0.175 0.000 2.708 131 N HA -0.237 4.497 4.740 -0.008 0.000 0.251 131 N C 1.162 176.732 175.510 0.100 0.000 1.123 131 N CA 1.839 55.006 53.050 0.194 0.000 0.739 131 N CB -1.368 37.305 38.487 0.310 0.000 1.113 131 N HN 1.163 nan 8.380 nan 0.000 0.561 132 G N -2.665 106.175 108.800 0.067 0.000 2.195 132 G HA2 -0.357 3.598 3.960 -0.008 0.000 0.246 132 G HA3 -0.357 3.598 3.960 -0.008 0.000 0.246 132 G C -0.091 174.769 174.900 -0.066 0.000 0.984 132 G CA 0.244 45.333 45.100 -0.017 0.000 0.633 132 G HN 0.426 nan 8.290 nan 0.000 0.525 133 Y N 2.086 122.414 120.300 0.047 0.000 2.393 133 Y HA 0.460 5.006 4.550 -0.006 0.000 0.338 133 Y C -1.681 174.202 175.900 -0.028 0.000 1.029 133 Y CA -1.960 56.139 58.100 -0.002 0.000 1.239 133 Y CB 0.803 39.275 38.460 0.020 0.000 1.170 133 Y HN 0.011 nan 8.280 nan 0.000 0.515 134 P HA 0.230 nan 4.420 nan 0.000 0.269 134 P C 0.256 177.571 177.300 0.025 0.000 1.215 134 P CA 0.225 63.322 63.100 -0.006 0.000 0.780 134 P CB 1.184 32.805 31.700 -0.131 0.000 0.898 135 G N 1.008 109.815 108.800 0.011 0.000 2.635 135 G HA2 0.350 4.305 3.960 -0.008 0.000 0.194 135 G HA3 0.350 4.305 3.960 -0.008 0.000 0.194 135 G C -1.193 173.697 174.900 -0.016 0.000 1.198 135 G CA -0.731 44.361 45.100 -0.014 0.000 0.972 135 G HN 0.587 nan 8.290 nan 0.000 0.520 136 K N -0.093 120.292 120.400 -0.025 0.000 2.319 136 K HA 0.449 4.764 4.320 -0.008 0.000 0.265 136 K C -0.635 175.921 176.600 -0.075 0.000 1.000 136 K CA 0.034 56.296 56.287 -0.042 0.000 0.943 136 K CB 1.007 33.483 32.500 -0.042 0.000 0.950 136 K HN 0.325 nan 8.250 nan 0.000 0.485 137 I N 2.355 122.862 120.570 -0.105 0.000 2.354 137 I HA 0.139 4.304 4.170 -0.008 0.000 0.286 137 I C -0.395 175.619 176.117 -0.173 0.000 1.007 137 I CA -0.713 60.480 61.300 -0.179 0.000 1.167 137 I CB 1.520 39.358 38.000 -0.270 0.000 1.320 137 I HN 0.615 nan 8.210 nan 0.000 0.458 138 E N 7.781 127.889 120.200 -0.153 0.000 2.105 138 E HA 0.422 4.767 4.350 -0.008 0.000 0.285 138 E C -0.758 175.773 176.600 -0.115 0.000 1.055 138 E CA -0.225 56.108 56.400 -0.113 0.000 0.843 138 E CB 1.035 30.694 29.700 -0.068 0.000 1.067 138 E HN 0.502 nan 8.360 nan 0.000 0.398 139 M N 1.226 120.776 119.600 -0.083 0.000 2.644 139 M HA 0.478 4.953 4.480 -0.008 0.000 0.316 139 M C -0.269 176.160 176.300 0.216 0.000 1.200 139 M CA -0.653 54.672 55.300 0.042 0.000 0.944 139 M CB 2.174 34.850 32.600 0.128 0.000 1.691 139 M HN 0.175 nan 8.290 nan 0.000 0.471 140 S N 0.692 116.574 115.700 0.302 0.000 2.540 140 S HA 0.734 5.199 4.470 -0.008 0.000 0.275 140 S C -1.368 173.362 174.600 0.218 0.000 1.123 140 S CA -0.785 57.609 58.200 0.323 0.000 0.907 140 S CB 2.366 65.659 63.200 0.156 0.000 1.081 140 S HN 0.471 nan 8.310 nan 0.000 0.476 141 V N 2.599 122.573 119.914 0.101 0.000 2.482 141 V HA 0.460 4.575 4.120 -0.008 0.000 0.295 141 V C -0.500 175.469 176.094 -0.208 0.000 1.026 141 V CA -0.549 61.592 62.300 -0.266 0.000 0.856 141 V CB 1.822 33.306 31.823 -0.565 0.000 1.001 141 V HN 0.901 nan 8.190 nan 0.000 0.424 142 T N 4.642 119.039 114.554 -0.262 0.000 2.753 142 T HA 0.417 4.762 4.350 -0.008 0.000 0.297 142 T C -0.355 174.201 174.700 -0.241 0.000 0.981 142 T CA -0.286 61.720 62.100 -0.157 0.000 0.956 142 T CB -0.011 68.843 68.868 -0.023 0.000 0.936 142 T HN 0.539 nan 8.240 nan 0.000 0.463 143 H N 2.558 121.527 119.070 -0.169 0.000 2.552 143 H HA 0.477 5.028 4.556 -0.008 0.000 0.311 143 H C 0.356 175.579 175.328 -0.175 0.000 1.071 143 H CA -0.281 55.606 56.048 -0.268 0.000 1.307 143 H CB 1.115 30.286 29.762 -0.985 0.000 1.416 143 H HN 0.663 nan 8.280 nan 0.000 0.464 144 S N 3.244 119.062 115.700 0.198 0.000 2.566 144 S HA 0.637 5.102 4.470 -0.008 0.000 0.298 144 S C -0.992 173.870 174.600 0.435 0.000 1.083 144 S CA -0.860 57.471 58.200 0.217 0.000 0.978 144 S CB 2.307 65.579 63.200 0.121 0.000 1.073 144 S HN 0.355 nan 8.310 nan 0.000 0.491 145 F N 2.228 122.273 119.950 0.159 0.000 2.561 145 F HA 0.590 5.112 4.527 -0.008 0.000 0.313 145 F C -1.321 174.544 175.800 0.107 0.000 1.126 145 F CA -0.827 57.265 58.000 0.154 0.000 0.918 145 F CB 1.814 40.883 39.000 0.116 0.000 1.199 145 F HN 0.920 nan 8.300 nan 0.000 0.444 146 D N 2.524 122.614 120.400 -0.517 0.000 2.450 146 D HA 0.253 4.888 4.640 -0.008 0.000 0.238 146 D C 0.083 176.045 176.300 -0.563 0.000 1.020 146 D CA -0.532 53.225 54.000 -0.406 0.000 1.010 146 D CB 1.001 41.698 40.800 -0.172 0.000 1.342 146 D HN 0.364 nan 8.370 nan 0.000 0.530 147 D N -0.647 119.585 120.400 -0.280 0.000 2.351 147 D HA -0.076 4.559 4.640 -0.008 0.000 0.216 147 D C 0.184 176.391 176.300 -0.156 0.000 0.968 147 D CA 0.792 54.677 54.000 -0.192 0.000 0.899 147 D CB 0.062 40.804 40.800 -0.097 0.000 0.907 147 D HN 0.411 nan 8.370 nan 0.000 0.514 148 D N 0.454 120.758 120.400 -0.161 0.000 2.358 148 D HA 0.007 4.642 4.640 -0.008 0.000 0.224 148 D C 0.108 176.363 176.300 -0.074 0.000 1.123 148 D CA -0.085 53.860 54.000 -0.091 0.000 0.833 148 D CB 0.213 40.974 40.800 -0.065 0.000 0.946 148 D HN 0.024 nan 8.370 nan 0.000 0.505 149 N N 0.967 119.576 118.700 -0.153 0.000 2.776 149 N HA -0.174 4.560 4.740 -0.008 0.000 0.250 149 N C -0.481 175.259 175.510 0.384 0.000 1.112 149 N CA 0.706 53.822 53.050 0.109 0.000 0.733 149 N CB -1.196 37.439 38.487 0.247 0.000 1.097 149 N HN 0.385 nan 8.380 nan 0.000 0.558 150 K N 0.148 120.634 120.400 0.142 0.000 2.253 150 K HA 0.218 4.533 4.320 -0.008 0.000 0.277 150 K C -0.127 176.768 176.600 0.490 0.000 1.053 150 K CA -0.572 55.884 56.287 0.280 0.000 0.892 150 K CB 0.890 33.437 32.500 0.078 0.000 1.102 150 K HN 0.148 nan 8.250 nan 0.000 0.469 151 W N 5.845 127.383 121.300 0.397 0.000 2.291 151 W HA 0.304 4.958 4.660 -0.009 0.000 0.312 151 W C -0.852 175.821 176.519 0.256 0.000 1.061 151 W CA -1.235 56.283 57.345 0.288 0.000 1.296 151 W CB 0.519 29.884 29.460 -0.158 0.000 1.223 151 W HN 0.375 nan 8.180 nan 0.000 0.421 152 K N 6.782 127.294 120.400 0.187 0.000 2.207 152 K HA 0.602 4.917 4.320 -0.008 0.000 0.255 152 K C -1.017 175.536 176.600 -0.078 0.000 0.941 152 K CA -0.649 55.607 56.287 -0.052 0.000 0.825 152 K CB 1.062 33.565 32.500 0.005 0.000 1.119 152 K HN 0.544 nan 8.250 nan 0.000 0.430 153 I N 3.634 124.095 120.570 -0.181 0.000 2.382 153 I HA 0.223 4.388 4.170 -0.008 0.000 0.286 153 I C -0.889 175.150 176.117 -0.129 0.000 1.002 153 I CA -0.954 60.197 61.300 -0.248 0.000 1.135 153 I CB 1.310 39.140 38.000 -0.282 0.000 1.288 153 I HN 0.618 nan 8.210 nan 0.000 0.448 154 H N 6.599 125.490 119.070 -0.299 0.000 2.646 154 H HA 0.486 5.037 4.556 -0.008 0.000 0.328 154 H C -1.677 173.562 175.328 -0.148 0.000 0.998 154 H CA -0.595 55.382 56.048 -0.120 0.000 1.225 154 H CB 0.731 30.456 29.762 -0.061 0.000 1.457 154 H HN 0.320 nan 8.280 nan 0.000 0.505 155 Y N 2.555 122.684 120.300 -0.286 0.000 2.352 155 Y HA 0.454 4.999 4.550 -0.008 0.000 0.326 155 Y C 0.230 175.992 175.900 -0.231 0.000 1.166 155 Y CA -0.624 57.398 58.100 -0.130 0.000 1.182 155 Y CB 1.401 39.985 38.460 0.207 0.000 1.216 155 Y HN 0.580 nan 8.280 nan 0.000 0.474 156 E N 1.152 121.422 120.200 0.117 0.000 2.331 156 E HA 0.848 5.193 4.350 -0.008 0.000 0.275 156 E C -1.493 175.210 176.600 0.173 0.000 0.895 156 E CA -1.163 55.309 56.400 0.120 0.000 0.753 156 E CB 2.510 32.203 29.700 -0.012 0.000 1.216 156 E HN 0.662 nan 8.360 nan 0.000 0.434 157 A N 2.290 125.184 122.820 0.123 0.000 2.604 157 A HA 0.816 5.131 4.320 -0.008 0.000 0.295 157 A C -1.712 175.801 177.584 -0.119 0.000 1.067 157 A CA -0.582 51.369 52.037 -0.142 0.000 0.683 157 A CB 1.341 19.912 19.000 -0.715 0.000 1.281 157 A HN 0.607 nan 8.150 nan 0.000 0.407 158 I N 0.739 121.204 120.570 -0.175 0.000 2.610 158 I HA 0.609 4.774 4.170 -0.008 0.000 0.289 158 I C -0.731 175.298 176.117 -0.146 0.000 1.163 158 I CA -0.035 61.196 61.300 -0.115 0.000 1.044 158 I CB 1.961 39.931 38.000 -0.050 0.000 1.251 158 I HN 0.665 nan 8.210 nan 0.000 0.424 159 S N 4.136 119.761 115.700 -0.126 0.000 2.501 159 S HA 0.388 4.853 4.470 -0.008 0.000 0.301 159 S C 0.168 174.732 174.600 -0.059 0.000 1.096 159 S CA -0.531 57.605 58.200 -0.108 0.000 1.063 159 S CB 1.480 64.613 63.200 -0.112 0.000 1.042 159 S HN 0.724 nan 8.310 nan 0.000 0.494 160 D N 2.354 122.725 120.400 -0.048 0.000 2.317 160 D HA 0.200 4.835 4.640 -0.008 0.000 0.211 160 D C -0.038 176.251 176.300 -0.019 0.000 0.966 160 D CA 1.078 55.062 54.000 -0.028 0.000 0.876 160 D CB 0.275 41.062 40.800 -0.022 0.000 0.927 160 D HN 0.431 nan 8.370 nan 0.000 0.519 161 K N 0.465 120.850 120.400 -0.024 0.000 2.477 161 K HA 0.207 4.522 4.320 -0.008 0.000 0.255 161 K C -1.218 175.365 176.600 -0.028 0.000 0.952 161 K CA -0.878 55.398 56.287 -0.018 0.000 0.826 161 K CB 2.144 34.636 32.500 -0.013 0.000 1.331 161 K HN -0.226 nan 8.250 nan 0.000 0.437 162 D N 1.547 121.933 120.400 -0.023 0.000 2.493 162 D HA 0.040 4.675 4.640 -0.008 0.000 0.240 162 D C 0.160 176.420 176.300 -0.066 0.000 1.142 162 D CA 0.964 54.947 54.000 -0.028 0.000 0.872 162 D CB 1.152 41.942 40.800 -0.017 0.000 1.173 162 D HN 0.416 nan 8.370 nan 0.000 0.467 163 T N -0.259 114.269 114.554 -0.043 0.000 2.606 163 T HA 0.575 4.920 4.350 -0.008 0.000 0.289 163 T C -1.560 173.155 174.700 0.026 0.000 1.113 163 T CA -0.497 61.579 62.100 -0.040 0.000 1.106 163 T CB 0.765 69.634 68.868 0.000 0.000 1.611 163 T HN 0.172 nan 8.240 nan 0.000 0.471 164 V N 0.307 120.288 119.914 0.111 0.000 2.789 164 V HA 0.959 5.074 4.120 -0.008 0.000 0.311 164 V C -1.534 174.693 176.094 0.222 0.000 1.073 164 V CA -0.825 61.563 62.300 0.148 0.000 0.921 164 V CB 1.555 33.460 31.823 0.137 0.000 1.009 164 V HN 0.758 nan 8.190 nan 0.000 0.426 165 F N 3.579 123.475 119.950 -0.091 0.000 2.630 165 F HA 0.731 5.252 4.527 -0.009 0.000 0.325 165 F C -0.546 175.085 175.800 -0.282 0.000 1.184 165 F CA -0.464 57.382 58.000 -0.257 0.000 1.011 165 F CB 2.171 40.921 39.000 -0.416 0.000 1.268 165 F HN 0.781 nan 8.300 nan 0.000 0.480 166 N N 6.346 124.611 118.700 -0.726 0.000 2.805 166 N HA 0.272 5.007 4.740 -0.008 0.000 0.216 166 N C -3.244 171.950 175.510 -0.527 0.000 1.447 166 N CA -1.196 51.583 53.050 -0.453 0.000 0.785 166 N CB 1.518 39.906 38.487 -0.165 0.000 1.458 166 N HN 0.136 nan 8.380 nan 0.000 0.547 167 P HA 0.350 nan 4.420 nan 0.000 0.277 167 P C -0.375 176.673 177.300 -0.419 0.000 1.271 167 P CA -0.090 62.680 63.100 -0.550 0.000 0.795 167 P CB 1.605 32.991 31.700 -0.525 0.000 1.101 168 T N -1.924 112.501 114.554 -0.214 0.000 2.792 168 T HA 0.612 4.957 4.350 -0.008 0.000 0.303 168 T C -0.994 173.785 174.700 0.131 0.000 1.310 168 T CA -0.631 61.417 62.100 -0.086 0.000 1.007 168 T CB 0.842 69.666 68.868 -0.073 0.000 1.335 168 T HN 0.470 nan 8.240 nan 0.000 0.504 169 G N 0.805 109.745 108.800 0.232 0.000 2.335 169 G HA2 0.430 4.385 3.960 -0.008 0.000 0.316 169 G HA3 0.430 4.385 3.960 -0.008 0.000 0.316 169 G C -0.109 174.902 174.900 0.185 0.000 1.129 169 G CA -0.135 45.139 45.100 0.290 0.000 0.899 169 G HN 0.755 nan 8.290 nan 0.000 0.448 170 H N 3.068 122.174 119.070 0.059 0.000 2.524 170 H HA 0.189 4.740 4.556 -0.009 0.000 0.299 170 H C 0.830 176.109 175.328 -0.081 0.000 1.074 170 H CA -0.333 55.684 56.048 -0.053 0.000 1.115 170 H CB 0.329 30.030 29.762 -0.103 0.000 1.522 170 H HN 0.300 nan 8.280 nan 0.000 0.543 171 V N 1.426 121.395 119.914 0.092 0.000 2.901 171 V HA -0.070 4.045 4.120 -0.008 0.000 0.307 171 V C -0.683 175.302 176.094 -0.181 0.000 1.084 171 V CA 0.384 62.675 62.300 -0.015 0.000 1.184 171 V CB 0.320 32.097 31.823 -0.075 0.000 0.941 171 V HN 0.268 nan 8.190 nan 0.000 0.493 172 Y N 5.784 126.002 120.300 -0.136 0.000 2.335 172 Y HA 0.536 5.081 4.550 -0.009 0.000 0.338 172 Y C -0.046 175.679 175.900 -0.292 0.000 0.977 172 Y CA -0.346 57.680 58.100 -0.123 0.000 1.114 172 Y CB 1.448 39.872 38.460 -0.060 0.000 1.182 172 Y HN 0.571 nan 8.280 nan 0.000 0.463 173 F N 2.258 122.313 119.950 0.175 0.000 2.378 173 F HA 0.400 4.922 4.527 -0.008 0.000 0.325 173 F C 0.409 176.269 175.800 0.100 0.000 1.097 173 F CA -0.417 57.687 58.000 0.172 0.000 1.079 173 F CB 1.051 40.208 39.000 0.262 0.000 1.240 173 F HN 0.445 nan 8.300 nan 0.000 0.519 174 N N 2.365 121.257 118.700 0.320 0.000 3.151 174 N HA 0.097 4.831 4.740 -0.008 0.000 0.219 174 N C -0.326 175.373 175.510 0.316 0.000 1.434 174 N CA -0.059 53.132 53.050 0.236 0.000 0.767 174 N CB 0.300 38.821 38.487 0.057 0.000 1.564 174 N HN 0.601 nan 8.380 nan 0.000 0.612 175 L N 0.723 122.260 121.223 0.523 0.000 2.633 175 L HA 0.046 4.381 4.340 -0.008 0.000 0.235 175 L C 1.432 178.374 176.870 0.119 0.000 1.163 175 L CA 0.403 55.375 54.840 0.221 0.000 0.859 175 L CB -0.184 41.876 42.059 0.001 0.000 0.973 175 L HN 0.336 nan 8.230 nan 0.000 0.451 176 N N 0.909 119.730 118.700 0.202 0.000 2.494 176 N HA -0.037 4.698 4.740 -0.008 0.000 0.182 176 N C 1.544 177.116 175.510 0.103 0.000 1.076 176 N CA 1.020 54.147 53.050 0.129 0.000 0.908 176 N CB 0.282 38.863 38.487 0.157 0.000 0.967 176 N HN 0.420 nan 8.380 nan 0.000 0.449 177 G N 1.407 110.284 108.800 0.128 0.000 2.179 177 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.257 177 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.257 177 G C -0.451 174.556 174.900 0.180 0.000 1.010 177 G CA 0.637 45.832 45.100 0.158 0.000 0.736 177 G HN 0.497 nan 8.290 nan 0.000 0.513 178 D N -1.618 118.855 120.400 0.123 0.000 2.804 178 D HA 0.561 5.196 4.640 -0.008 0.000 0.209 178 D C 0.919 177.244 176.300 0.043 0.000 1.314 178 D CA 0.435 54.498 54.000 0.106 0.000 0.894 178 D CB 0.731 41.590 40.800 0.099 0.000 1.615 178 D HN 0.558 nan 8.370 nan 0.000 0.571 179 A N 2.512 125.329 122.820 -0.004 0.000 2.024 179 A HA -0.115 4.200 4.320 -0.008 0.000 0.220 179 A C 1.782 179.356 177.584 -0.017 0.000 1.164 179 A CA 1.980 53.967 52.037 -0.083 0.000 0.643 179 A CB -0.392 18.518 19.000 -0.151 0.000 0.806 179 A HN 0.642 nan 8.150 nan 0.000 0.451 180 S N -0.523 115.194 115.700 0.028 0.000 2.607 180 S HA 0.063 4.528 4.470 -0.008 0.000 0.224 180 S C 0.245 174.864 174.600 0.032 0.000 0.969 180 S CA 0.056 58.277 58.200 0.034 0.000 0.927 180 S CB -0.163 63.063 63.200 0.044 0.000 0.772 180 S HN 0.609 nan 8.310 nan 0.000 0.533 181 E N 2.319 122.540 120.200 0.035 0.000 2.092 181 E HA 0.344 4.689 4.350 -0.008 0.000 0.271 181 E C -0.675 175.953 176.600 0.048 0.000 0.919 181 E CA -0.404 56.026 56.400 0.051 0.000 0.760 181 E CB 1.467 31.211 29.700 0.073 0.000 1.106 181 E HN 0.268 nan 8.360 nan 0.000 0.408 182 S N 1.723 117.448 115.700 0.041 0.000 2.561 182 S HA -0.080 4.385 4.470 -0.008 0.000 0.294 182 S C 1.239 175.874 174.600 0.058 0.000 1.294 182 S CA -0.267 57.953 58.200 0.033 0.000 1.055 182 S CB 0.575 63.799 63.200 0.041 0.000 0.819 182 S HN 0.487 nan 8.310 nan 0.000 0.503 183 V N 2.598 122.502 119.914 -0.016 0.000 3.630 183 V HA 0.127 4.242 4.120 -0.008 0.000 0.273 183 V C 1.645 177.774 176.094 0.058 0.000 1.248 183 V CA 1.138 63.301 62.300 -0.228 0.000 1.170 183 V CB -1.259 30.200 31.823 -0.606 0.000 0.899 183 V HN 0.938 nan 8.190 nan 0.000 0.457 184 E N 3.263 123.626 120.200 0.271 0.000 2.187 184 E HA -0.303 4.042 4.350 -0.008 0.000 0.199 184 E C 1.615 178.343 176.600 0.214 0.000 1.004 184 E CA 2.113 58.728 56.400 0.358 0.000 0.813 184 E CB -1.011 28.897 29.700 0.347 0.000 0.736 184 E HN 0.798 nan 8.360 nan 0.000 0.468 185 N N 0.227 119.073 118.700 0.243 0.000 2.461 185 N HA -0.068 4.667 4.740 -0.008 0.000 0.188 185 N C -0.452 175.201 175.510 0.239 0.000 1.134 185 N CA 0.240 53.415 53.050 0.207 0.000 0.878 185 N CB -0.317 38.267 38.487 0.162 0.000 0.972 185 N HN 0.206 nan 8.380 nan 0.000 0.456 186 H N -0.155 118.936 119.070 0.034 0.000 2.505 186 H HA 0.631 5.182 4.556 -0.008 0.000 0.351 186 H C 0.690 176.007 175.328 -0.017 0.000 1.151 186 H CA -0.575 55.478 56.048 0.010 0.000 1.339 186 H CB 0.825 30.595 29.762 0.013 0.000 1.483 186 H HN 0.213 nan 8.280 nan 0.000 0.558 187 G N 0.748 109.605 108.800 0.096 0.000 2.348 187 G HA2 0.464 4.419 3.960 -0.008 0.000 0.312 187 G HA3 0.464 4.419 3.960 -0.008 0.000 0.312 187 G C -1.229 173.679 174.900 0.013 0.000 1.126 187 G CA -0.408 44.719 45.100 0.044 0.000 0.865 187 G HN 0.464 nan 8.290 nan 0.000 0.474 188 L N 1.761 122.975 121.223 -0.015 0.000 2.409 188 L HA 0.677 5.012 4.340 -0.008 0.000 0.272 188 L C -0.329 176.531 176.870 -0.017 0.000 0.980 188 L CA -0.888 53.875 54.840 -0.127 0.000 0.826 188 L CB 1.913 43.673 42.059 -0.498 0.000 1.268 188 L HN 0.501 nan 8.230 nan 0.000 0.407 189 R N 4.550 125.006 120.500 -0.073 0.000 2.480 189 R HA 0.744 5.079 4.340 -0.008 0.000 0.306 189 R C -2.058 174.185 176.300 -0.094 0.000 0.958 189 R CA -0.836 55.245 56.100 -0.031 0.000 0.861 189 R CB 1.696 31.959 30.300 -0.062 0.000 1.171 189 R HN 0.692 nan 8.270 nan 0.000 0.445 190 L N 2.991 124.194 121.223 -0.033 0.000 2.476 190 L HA 0.451 4.786 4.340 -0.008 0.000 0.269 190 L C -0.786 176.072 176.870 -0.021 0.000 0.965 190 L CA -0.028 54.765 54.840 -0.078 0.000 0.845 190 L CB 1.998 43.969 42.059 -0.146 0.000 1.259 190 L HN 0.734 nan 8.230 nan 0.000 0.403 191 A N 4.529 127.323 122.820 -0.044 0.000 3.029 191 A HA 0.736 5.051 4.320 -0.008 0.000 0.251 191 A C 0.235 177.837 177.584 0.030 0.000 1.749 191 A CA 0.462 52.490 52.037 -0.016 0.000 1.386 191 A CB -0.999 17.973 19.000 -0.047 0.000 1.043 191 A HN 0.990 nan 8.150 nan 0.000 0.638 192 A N -0.446 122.421 122.820 0.078 0.000 2.398 192 A HA 0.629 4.944 4.320 -0.008 0.000 0.301 192 A C 0.550 178.228 177.584 0.157 0.000 1.041 192 A CA -0.297 51.825 52.037 0.142 0.000 0.711 192 A CB 1.044 20.195 19.000 0.252 0.000 1.240 192 A HN 0.335 nan 8.150 nan 0.000 0.420 193 S N 0.896 116.671 115.700 0.124 0.000 2.556 193 S HA 0.218 4.683 4.470 -0.008 0.000 0.216 193 S C 0.562 175.238 174.600 0.126 0.000 0.970 193 S CA 0.175 58.437 58.200 0.103 0.000 0.912 193 S CB -0.026 63.213 63.200 0.064 0.000 0.790 193 S HN 0.700 nan 8.310 nan 0.000 0.504 194 R N 0.313 120.914 120.500 0.167 0.000 2.740 194 R HA 0.616 4.951 4.340 -0.008 0.000 0.273 194 R C -1.319 175.108 176.300 0.212 0.000 0.998 194 R CA -0.787 55.414 56.100 0.169 0.000 0.900 194 R CB 1.805 32.162 30.300 0.094 0.000 1.223 194 R HN 0.296 nan 8.270 nan 0.000 0.466 195 F N -1.492 118.379 119.950 -0.132 0.000 2.629 195 F HA 0.737 5.259 4.527 -0.008 0.000 0.316 195 F C -1.390 174.295 175.800 -0.192 0.000 1.081 195 F CA -1.290 56.514 58.000 -0.327 0.000 0.954 195 F CB 1.526 40.064 39.000 -0.769 0.000 1.337 195 F HN 0.118 nan 8.300 nan 0.000 0.474 196 V N 3.927 123.532 119.914 -0.515 0.000 2.294 196 V HA 0.365 4.480 4.120 -0.008 0.000 0.272 196 V C -2.120 173.631 176.094 -0.572 0.000 1.027 196 V CA -1.838 60.181 62.300 -0.469 0.000 0.823 196 V CB 0.758 32.468 31.823 -0.189 0.000 1.030 196 V HN 0.570 nan 8.190 nan 0.000 0.457 197 P HA 0.218 nan 4.420 nan 0.000 0.272 197 P C -0.573 176.652 177.300 -0.125 0.000 1.223 197 P CA -0.077 62.758 63.100 -0.442 0.000 0.784 197 P CB 1.125 32.591 31.700 -0.391 0.000 0.923 198 L N 1.835 123.070 121.223 0.020 0.000 2.375 198 L HA 0.341 4.676 4.340 -0.008 0.000 0.268 198 L C 2.068 178.934 176.870 -0.006 0.000 1.058 198 L CA -0.609 54.220 54.840 -0.019 0.000 0.803 198 L CB 0.812 42.844 42.059 -0.045 0.000 1.212 198 L HN 0.389 nan 8.230 nan 0.000 0.451 199 K N 0.203 120.591 120.400 -0.020 0.000 2.062 199 K HA -0.070 4.245 4.320 -0.008 0.000 0.205 199 K C -0.244 176.361 176.600 0.008 0.000 1.051 199 K CA 1.556 57.837 56.287 -0.010 0.000 0.941 199 K CB 0.324 32.813 32.500 -0.017 0.000 0.719 199 K HN 0.885 nan 8.250 nan 0.000 0.440 200 D N -2.888 117.516 120.400 0.008 0.000 3.213 200 D HA -0.110 4.525 4.640 -0.008 0.000 0.357 200 D C 0.269 176.578 176.300 0.015 0.000 1.446 200 D CA -0.492 53.519 54.000 0.018 0.000 0.893 200 D CB -0.119 40.688 40.800 0.013 0.000 1.466 200 D HN -0.083 nan 8.370 nan 0.000 0.541 201 Q N 0.088 119.900 119.800 0.020 0.000 2.297 201 Q HA -0.139 4.196 4.340 -0.008 0.000 0.208 201 Q C 1.508 177.510 176.000 0.004 0.000 0.981 201 Q CA 2.747 58.562 55.803 0.020 0.000 0.876 201 Q CB -1.931 26.824 28.738 0.029 0.000 0.921 201 Q HN 0.739 nan 8.270 nan 0.000 0.446 202 T N -2.094 112.458 114.554 -0.004 0.000 3.035 202 T HA -0.030 4.315 4.350 -0.008 0.000 0.268 202 T C 0.347 175.026 174.700 -0.035 0.000 1.109 202 T CA 0.851 62.942 62.100 -0.015 0.000 1.119 202 T CB -0.202 68.658 68.868 -0.014 0.000 0.900 202 T HN 0.563 nan 8.240 nan 0.000 0.503 203 E N 0.254 120.431 120.200 -0.038 0.000 3.763 203 E HA -0.169 4.176 4.350 -0.008 0.000 0.319 203 E C 0.238 176.793 176.600 -0.075 0.000 0.804 203 E CA 0.576 56.934 56.400 -0.069 0.000 1.196 203 E CB -2.271 27.371 29.700 -0.096 0.000 1.607 203 E HN 0.917 nan 8.360 nan 0.000 0.431 204 I N -2.415 118.122 120.570 -0.054 0.000 2.823 204 I HA 0.293 4.458 4.170 -0.008 0.000 0.290 204 I C 0.993 177.077 176.117 -0.055 0.000 1.091 204 I CA -0.989 60.280 61.300 -0.053 0.000 1.365 204 I CB 0.615 38.593 38.000 -0.038 0.000 1.427 204 I HN -0.250 nan 8.210 nan 0.000 0.583 205 V N 4.630 124.510 119.914 -0.056 0.000 2.673 205 V HA -0.026 4.089 4.120 -0.008 0.000 0.303 205 V C 1.750 177.810 176.094 -0.056 0.000 1.046 205 V CA 0.352 62.614 62.300 -0.064 0.000 1.126 205 V CB 0.759 32.545 31.823 -0.061 0.000 0.934 205 V HN 0.968 nan 8.190 nan 0.000 0.487 206 R N 3.702 124.162 120.500 -0.065 0.000 2.148 206 R HA 0.178 4.513 4.340 -0.008 0.000 0.223 206 R C 1.293 177.563 176.300 -0.050 0.000 1.088 206 R CA 1.427 57.496 56.100 -0.052 0.000 0.985 206 R CB -0.000 30.273 30.300 -0.044 0.000 0.880 206 R HN 0.981 nan 8.270 nan 0.000 0.451 207 G N 0.543 109.305 108.800 -0.062 0.000 2.421 207 G HA2 -0.186 3.769 3.960 -0.008 0.000 0.188 207 G HA3 -0.186 3.769 3.960 -0.008 0.000 0.188 207 G C -0.687 174.178 174.900 -0.059 0.000 1.001 207 G CA 0.036 45.106 45.100 -0.051 0.000 0.693 207 G HN 0.575 nan 8.290 nan 0.000 0.479 208 D N 0.293 120.645 120.400 -0.081 0.000 2.392 208 D HA 0.655 5.290 4.640 -0.008 0.000 0.246 208 D C -0.202 176.022 176.300 -0.127 0.000 1.013 208 D CA -0.871 53.078 54.000 -0.085 0.000 0.993 208 D CB 1.842 42.598 40.800 -0.073 0.000 1.219 208 D HN 0.251 nan 8.370 nan 0.000 0.538 209 I N 0.429 120.937 120.570 -0.103 0.000 2.378 209 I HA 0.279 4.444 4.170 -0.008 0.000 0.291 209 I C -0.497 175.564 176.117 -0.093 0.000 0.992 209 I CA -1.109 60.123 61.300 -0.113 0.000 1.154 209 I CB 2.034 39.998 38.000 -0.061 0.000 1.315 209 I HN 0.062 nan 8.210 nan 0.000 0.448 210 V N 4.828 124.668 119.914 -0.123 0.000 2.513 210 V HA 0.246 4.361 4.120 -0.008 0.000 0.299 210 V C -0.066 176.096 176.094 0.114 0.000 1.035 210 V CA -0.741 61.553 62.300 -0.010 0.000 0.889 210 V CB 2.026 33.843 31.823 -0.010 0.000 0.988 210 V HN 0.639 nan 8.190 nan 0.000 0.440 211 D N 3.022 123.478 120.400 0.093 0.000 2.383 211 D HA 0.105 4.740 4.640 -0.008 0.000 0.252 211 D C 0.633 177.004 176.300 0.119 0.000 1.166 211 D CA -0.206 53.850 54.000 0.093 0.000 0.879 211 D CB 1.588 42.420 40.800 0.053 0.000 1.164 211 D HN 0.497 nan 8.370 nan 0.000 0.462 212 I N 0.720 121.355 120.570 0.109 0.000 3.883 212 I HA 0.114 4.279 4.170 -0.008 0.000 0.326 212 I C 0.439 176.552 176.117 -0.007 0.000 1.283 212 I CA -0.524 60.801 61.300 0.041 0.000 1.161 212 I CB -0.762 37.239 38.000 0.003 0.000 1.012 212 I HN 0.055 nan 8.210 nan 0.000 0.421 213 K N 2.983 123.388 120.400 0.009 0.000 2.472 213 K HA 0.080 4.395 4.320 -0.008 0.000 0.280 213 K C -0.139 176.442 176.600 -0.031 0.000 1.028 213 K CA 0.278 56.556 56.287 -0.015 0.000 1.045 213 K CB -0.319 32.180 32.500 -0.002 0.000 0.902 213 K HN 0.174 nan 8.250 nan 0.000 0.478 214 N N 0.127 118.793 118.700 -0.056 0.000 2.816 214 N HA -0.151 4.584 4.740 -0.008 0.000 0.247 214 N C -0.858 174.608 175.510 -0.074 0.000 1.100 214 N CA 1.538 54.550 53.050 -0.063 0.000 0.687 214 N CB -1.665 36.798 38.487 -0.041 0.000 1.003 214 N HN 0.910 nan 8.380 nan 0.000 0.554 215 T N -5.172 109.317 114.554 -0.108 0.000 2.907 215 T HA 0.494 4.839 4.350 -0.008 0.000 0.290 215 T C 0.491 175.076 174.700 -0.192 0.000 1.066 215 T CA -0.769 61.255 62.100 -0.127 0.000 1.012 215 T CB 1.921 70.707 68.868 -0.138 0.000 1.184 215 T HN -0.176 nan 8.240 nan 0.000 0.522 216 D N 0.313 120.599 120.400 -0.190 0.000 2.371 216 D HA 0.072 4.707 4.640 -0.008 0.000 0.221 216 D C 1.405 177.486 176.300 -0.365 0.000 0.986 216 D CA 0.571 54.423 54.000 -0.247 0.000 0.899 216 D CB -0.017 40.690 40.800 -0.154 0.000 0.902 216 D HN 0.472 nan 8.370 nan 0.000 0.530 217 L N 0.232 121.279 121.223 -0.294 0.000 2.653 217 L HA 0.107 4.442 4.340 -0.008 0.000 0.231 217 L C 0.559 177.334 176.870 -0.158 0.000 1.153 217 L CA -0.168 54.566 54.840 -0.178 0.000 0.933 217 L CB 0.220 42.135 42.059 -0.239 0.000 1.175 217 L HN -0.231 nan 8.230 nan 0.000 0.473 218 D N 0.056 120.247 120.400 -0.348 0.000 2.365 218 D HA 0.093 4.728 4.640 -0.008 0.000 0.237 218 D C 0.080 176.127 176.300 -0.421 0.000 1.190 218 D CA -0.110 53.751 54.000 -0.232 0.000 0.867 218 D CB 0.623 41.319 40.800 -0.174 0.000 1.050 218 D HN 0.020 nan 8.370 nan 0.000 0.491 219 F N 2.249 122.151 119.950 -0.081 0.000 2.698 219 F HA 0.288 4.810 4.527 -0.009 0.000 0.304 219 F C 2.039 177.784 175.800 -0.092 0.000 1.108 219 F CA -0.493 57.440 58.000 -0.111 0.000 1.263 219 F CB 0.386 39.284 39.000 -0.171 0.000 1.013 219 F HN 0.217 nan 8.300 nan 0.000 0.532 220 R N 0.331 120.856 120.500 0.042 0.000 2.127 220 R HA -0.108 4.227 4.340 -0.008 0.000 0.238 220 R C 0.283 176.580 176.300 -0.004 0.000 1.134 220 R CA 1.067 57.175 56.100 0.014 0.000 0.975 220 R CB -0.180 30.121 30.300 0.001 0.000 0.865 220 R HN 0.363 nan 8.270 nan 0.000 0.447 221 Q N 0.673 120.461 119.800 -0.019 0.000 2.307 221 Q HA 0.142 4.477 4.340 -0.008 0.000 0.262 221 Q C -0.940 175.058 176.000 -0.004 0.000 0.961 221 Q CA -0.424 55.365 55.803 -0.025 0.000 0.882 221 Q CB 2.125 30.838 28.738 -0.041 0.000 1.264 221 Q HN 0.087 nan 8.270 nan 0.000 0.446 222 E N 3.216 123.420 120.200 0.006 0.000 2.534 222 E HA -0.101 4.244 4.350 -0.008 0.000 0.264 222 E C -0.893 175.734 176.600 0.044 0.000 0.981 222 E CA 0.645 57.068 56.400 0.038 0.000 0.948 222 E CB 0.491 30.195 29.700 0.006 0.000 0.934 222 E HN 0.501 nan 8.360 nan 0.000 0.459 223 K N 2.884 123.361 120.400 0.129 0.000 2.551 223 K HA 0.247 4.562 4.320 -0.008 0.000 0.269 223 K C -0.994 175.701 176.600 0.157 0.000 0.949 223 K CA -0.957 55.383 56.287 0.089 0.000 0.849 223 K CB 1.151 33.611 32.500 -0.068 0.000 1.411 223 K HN 0.380 nan 8.250 nan 0.000 0.432 224 Q N 1.849 121.695 119.800 0.077 0.000 2.313 224 Q HA 0.112 4.447 4.340 -0.008 0.000 0.266 224 Q C 0.720 176.750 176.000 0.050 0.000 0.989 224 Q CA -0.121 55.718 55.803 0.061 0.000 0.890 224 Q CB 0.822 29.584 28.738 0.039 0.000 1.200 224 Q HN 0.636 nan 8.270 nan 0.000 0.396 225 L N 1.928 123.118 121.223 -0.054 0.000 2.263 225 L HA -0.269 4.066 4.340 -0.008 0.000 0.216 225 L C 2.319 178.906 176.870 -0.472 0.000 1.111 225 L CA 1.161 55.785 54.840 -0.360 0.000 0.773 225 L CB -0.514 41.175 42.059 -0.617 0.000 0.906 225 L HN 0.712 nan 8.230 nan 0.000 0.439 226 S N -0.415 115.224 115.700 -0.102 0.000 2.387 226 S HA -0.257 4.208 4.470 -0.008 0.000 0.230 226 S C 1.598 176.212 174.600 0.024 0.000 1.035 226 S CA 1.829 60.070 58.200 0.068 0.000 1.014 226 S CB -0.745 62.518 63.200 0.106 0.000 0.836 226 S HN 0.500 nan 8.310 nan 0.000 0.466 227 N N 2.140 120.822 118.700 -0.030 0.000 2.104 227 N HA 0.002 4.737 4.740 -0.008 0.000 0.190 227 N C 1.946 177.421 175.510 -0.059 0.000 1.024 227 N CA 1.389 54.412 53.050 -0.045 0.000 0.853 227 N CB -0.449 37.979 38.487 -0.099 0.000 1.008 227 N HN 0.593 nan 8.380 nan 0.000 0.424 228 A N 0.024 122.781 122.820 -0.105 0.000 1.897 228 A HA -0.003 4.311 4.320 -0.008 0.000 0.215 228 A C 1.842 179.428 177.584 0.005 0.000 1.181 228 A CA 0.784 52.773 52.037 -0.079 0.000 0.620 228 A CB -0.835 18.179 19.000 0.022 0.000 0.821 228 A HN 0.313 nan 8.150 nan 0.000 0.443 229 F N 0.417 120.362 119.950 -0.010 0.000 2.202 229 F HA -0.185 4.337 4.527 -0.009 0.000 0.301 229 F C 2.051 177.896 175.800 0.075 0.000 1.082 229 F CA 0.711 58.706 58.000 -0.008 0.000 1.313 229 F CB -0.075 38.894 39.000 -0.051 0.000 1.024 229 F HN 0.253 nan 8.300 nan 0.000 0.495 230 N N -0.061 118.784 118.700 0.243 0.000 2.422 230 N HA -0.046 4.689 4.740 -0.008 0.000 0.181 230 N C 0.793 176.365 175.510 0.103 0.000 1.080 230 N CA 0.200 53.344 53.050 0.157 0.000 0.893 230 N CB -0.033 38.523 38.487 0.116 0.000 0.973 230 N HN 0.001 nan 8.380 nan 0.000 0.456 231 S N 1.816 117.567 115.700 0.084 0.000 2.566 231 S HA -0.034 4.431 4.470 -0.008 0.000 0.280 231 S C 1.198 175.836 174.600 0.063 0.000 1.343 231 S CA -0.324 57.904 58.200 0.047 0.000 1.036 231 S CB 0.440 63.650 63.200 0.016 0.000 0.866 231 S HN 0.431 nan 8.310 nan 0.000 0.526 232 N N 3.801 122.525 118.700 0.041 0.000 2.236 232 N HA 0.045 4.780 4.740 -0.008 0.000 0.196 232 N C 0.034 175.570 175.510 0.043 0.000 1.114 232 N CA -0.046 53.031 53.050 0.045 0.000 0.859 232 N CB -0.427 38.081 38.487 0.035 0.000 0.982 232 N HN 0.602 nan 8.380 nan 0.000 0.493 233 M N 1.276 120.896 119.600 0.033 0.000 2.255 233 M HA -0.065 4.410 4.480 -0.008 0.000 0.356 233 M C 1.665 178.003 176.300 0.063 0.000 1.338 233 M CA 0.301 55.620 55.300 0.031 0.000 0.962 233 M CB 0.762 33.358 32.600 -0.007 0.000 1.877 233 M HN 0.188 nan 8.290 nan 0.000 0.463 234 E N 2.714 122.956 120.200 0.069 0.000 2.097 234 E HA -0.261 4.084 4.350 -0.008 0.000 0.196 234 E C 1.331 178.004 176.600 0.122 0.000 1.000 234 E CA 1.773 58.224 56.400 0.086 0.000 0.804 234 E CB 0.165 29.912 29.700 0.078 0.000 0.740 234 E HN 0.687 nan 8.360 nan 0.000 0.454 235 Q N 0.043 119.930 119.800 0.145 0.000 2.124 235 Q HA -0.086 4.249 4.340 -0.008 0.000 0.202 235 Q C 2.381 178.517 176.000 0.227 0.000 0.977 235 Q CA 0.919 56.852 55.803 0.218 0.000 0.850 235 Q CB -0.227 28.674 28.738 0.272 0.000 0.901 235 Q HN 0.243 nan 8.270 nan 0.000 0.429 236 V N 1.009 121.008 119.914 0.142 0.000 2.379 236 V HA -0.224 3.891 4.120 -0.008 0.000 0.245 236 V C 2.230 178.444 176.094 0.199 0.000 1.044 236 V CA 1.514 63.919 62.300 0.176 0.000 1.036 236 V CB -0.355 31.542 31.823 0.123 0.000 0.664 236 V HN 0.373 nan 8.190 nan 0.000 0.453 237 Q N -0.769 119.124 119.800 0.155 0.000 2.230 237 Q HA -0.168 4.167 4.340 -0.008 0.000 0.202 237 Q C 2.212 178.297 176.000 0.142 0.000 0.963 237 Q CA 1.273 57.159 55.803 0.139 0.000 0.866 237 Q CB -0.210 28.589 28.738 0.102 0.000 0.931 237 Q HN 0.532 nan 8.270 nan 0.000 0.452 238 L N 0.568 121.886 121.223 0.158 0.000 2.012 238 L HA -0.158 4.176 4.340 -0.008 0.000 0.210 238 L C 2.070 179.034 176.870 0.156 0.000 1.073 238 L CA 1.739 56.667 54.840 0.147 0.000 0.748 238 L CB -0.346 41.809 42.059 0.160 0.000 0.891 238 L HN 0.191 nan 8.230 nan 0.000 0.431 239 V N -4.657 115.383 119.914 0.211 0.000 3.590 239 V HA 0.199 4.314 4.120 -0.008 0.000 0.265 239 V C 1.041 177.277 176.094 0.237 0.000 1.239 239 V CA 0.294 62.720 62.300 0.211 0.000 1.117 239 V CB -0.743 31.221 31.823 0.235 0.000 0.818 239 V HN 0.558 nan 8.190 nan 0.000 0.451 240 K N 0.671 121.218 120.400 0.245 0.000 3.161 240 K HA -0.087 4.228 4.320 -0.008 0.000 0.270 240 K C 0.513 177.350 176.600 0.395 0.000 1.115 240 K CA 0.374 56.832 56.287 0.285 0.000 0.789 240 K CB -1.809 30.831 32.500 0.234 0.000 1.256 240 K HN 1.208 nan 8.250 nan 0.000 0.492 241 G N -0.402 108.623 108.800 0.375 0.000 2.480 241 G HA2 0.213 4.168 3.960 -0.008 0.000 0.109 241 G HA3 0.213 4.168 3.960 -0.008 0.000 0.109 241 G C -1.412 173.696 174.900 0.348 0.000 1.172 241 G CA -0.545 44.796 45.100 0.401 0.000 1.091 241 G HN 0.089 nan 8.290 nan 0.000 0.464 242 I N 0.800 121.556 120.570 0.310 0.000 2.569 242 I HA 0.654 4.819 4.170 -0.008 0.000 0.296 242 I C -1.245 175.131 176.117 0.432 0.000 1.028 242 I CA -0.486 61.058 61.300 0.407 0.000 1.082 242 I CB 2.336 40.503 38.000 0.279 0.000 1.264 242 I HN 0.416 nan 8.210 nan 0.000 0.429 243 D N 3.599 124.309 120.400 0.516 0.000 3.602 243 D HA 0.263 4.898 4.640 -0.008 0.000 0.275 243 D C -1.081 175.142 176.300 -0.129 0.000 1.348 243 D CA -0.298 53.857 54.000 0.258 0.000 0.768 243 D CB 0.239 41.140 40.800 0.168 0.000 1.373 243 D HN 0.573 nan 8.370 nan 0.000 0.683 244 H N -0.997 118.230 119.070 0.263 0.000 2.980 244 H HA 0.588 5.139 4.556 -0.008 0.000 0.367 244 H C -2.499 172.933 175.328 0.173 0.000 1.206 244 H CA -1.545 54.603 56.048 0.166 0.000 1.126 244 H CB 2.063 31.921 29.762 0.160 0.000 1.838 244 H HN -0.094 nan 8.280 nan 0.000 0.552 245 P HA 0.215 nan 4.420 nan 0.000 0.290 245 P C -1.106 176.228 177.300 0.057 0.000 1.276 245 P CA -0.236 62.957 63.100 0.156 0.000 0.808 245 P CB 0.575 32.313 31.700 0.064 0.000 0.966 246 F N 1.906 121.963 119.950 0.179 0.000 2.482 246 F HA 0.397 4.919 4.527 -0.008 0.000 0.331 246 F C 0.310 176.181 175.800 0.118 0.000 1.115 246 F CA -0.732 57.377 58.000 0.181 0.000 0.955 246 F CB 1.246 40.340 39.000 0.156 0.000 1.136 246 F HN -0.034 nan 8.300 nan 0.000 0.452 247 L N 5.077 126.441 121.223 0.235 0.000 2.260 247 L HA 0.386 4.721 4.340 -0.008 0.000 0.289 247 L C -0.362 176.591 176.870 0.138 0.000 1.057 247 L CA -0.636 54.292 54.840 0.146 0.000 0.811 247 L CB 0.564 42.675 42.059 0.087 0.000 1.184 247 L HN 0.461 nan 8.230 nan 0.000 0.429 248 L N 3.366 124.652 121.223 0.105 0.000 2.490 248 L HA 0.011 4.346 4.340 -0.008 0.000 0.274 248 L C 1.018 177.920 176.870 0.053 0.000 1.201 248 L CA -0.163 54.720 54.840 0.071 0.000 0.869 248 L CB 0.499 42.583 42.059 0.040 0.000 1.123 248 L HN 0.605 nan 8.230 nan 0.000 0.484 249 D N 0.982 121.408 120.400 0.044 0.000 2.194 249 D HA -0.044 4.591 4.640 -0.008 0.000 0.204 249 D C 0.360 176.672 176.300 0.020 0.000 0.964 249 D CA 1.294 55.314 54.000 0.033 0.000 0.846 249 D CB 0.271 41.089 40.800 0.029 0.000 0.962 249 D HN 0.553 nan 8.370 nan 0.000 0.490 250 Q N 0.524 120.332 119.800 0.013 0.000 2.292 250 Q HA 0.426 4.761 4.340 -0.008 0.000 0.270 250 Q C -0.562 175.442 176.000 0.007 0.000 1.024 250 Q CA -0.363 55.445 55.803 0.008 0.000 0.768 250 Q CB 2.810 31.550 28.738 0.003 0.000 1.250 250 Q HN 0.034 nan 8.270 nan 0.000 0.447 251 L N 1.134 122.363 121.223 0.010 0.000 2.399 251 L HA 0.841 5.176 4.340 -0.008 0.000 0.265 251 L C 0.586 177.463 176.870 0.011 0.000 1.089 251 L CA -0.469 54.377 54.840 0.010 0.000 0.802 251 L CB 1.144 43.210 42.059 0.010 0.000 1.180 251 L HN 0.880 nan 8.230 nan 0.000 0.454 252 G N 0.797 109.605 108.800 0.013 0.000 2.627 252 G HA2 -0.079 3.876 3.960 -0.008 0.000 0.680 252 G HA3 -0.079 3.876 3.960 -0.008 0.000 0.680 252 G C -0.367 174.557 174.900 0.041 0.000 1.341 252 G CA -0.722 44.390 45.100 0.019 0.000 0.835 252 G HN 0.478 nan 8.290 nan 0.000 0.643 253 L N 1.056 122.305 121.223 0.043 0.000 2.265 253 L HA 0.049 4.384 4.340 -0.008 0.000 0.215 253 L C 2.609 179.567 176.870 0.147 0.000 1.117 253 L CA 2.897 57.783 54.840 0.076 0.000 0.782 253 L CB -0.293 41.776 42.059 0.017 0.000 0.914 253 L HN 0.776 nan 8.230 nan 0.000 0.441 254 D N -1.045 119.417 120.400 0.103 0.000 2.224 254 D HA -0.165 4.470 4.640 -0.008 0.000 0.205 254 D C 1.111 177.557 176.300 0.245 0.000 0.965 254 D CA 0.490 54.563 54.000 0.120 0.000 0.852 254 D CB -0.210 40.621 40.800 0.053 0.000 0.947 254 D HN 0.220 nan 8.370 nan 0.000 0.494 255 K N 0.988 121.496 120.400 0.180 0.000 2.205 255 K HA 0.062 4.377 4.320 -0.008 0.000 0.279 255 K C -0.112 176.454 176.600 -0.057 0.000 1.027 255 K CA -0.488 55.857 56.287 0.096 0.000 0.932 255 K CB 1.034 33.542 32.500 0.013 0.000 1.032 255 K HN -0.106 nan 8.250 nan 0.000 0.466 256 E N 3.982 124.032 120.200 -0.249 0.000 2.029 256 E HA -0.066 4.279 4.350 -0.008 0.000 0.276 256 E C 0.158 176.472 176.600 -0.478 0.000 1.163 256 E CA -0.245 55.681 56.400 -0.790 0.000 0.909 256 E CB 0.599 29.968 29.700 -0.552 0.000 1.046 256 E HN 0.559 nan 8.360 nan 0.000 0.406 257 Q N 2.177 121.685 119.800 -0.486 0.000 2.119 257 Q HA 0.007 4.342 4.340 -0.008 0.000 0.201 257 Q C 0.243 176.077 176.000 -0.278 0.000 0.972 257 Q CA 1.101 56.732 55.803 -0.287 0.000 0.847 257 Q CB 0.266 28.875 28.738 -0.215 0.000 0.903 257 Q HN 0.539 nan 8.270 nan 0.000 0.433 258 A N -0.088 122.499 122.820 -0.388 0.000 2.612 258 A HA 0.730 5.045 4.320 -0.008 0.000 0.293 258 A C -1.264 176.058 177.584 -0.436 0.000 1.075 258 A CA -0.678 51.129 52.037 -0.383 0.000 0.680 258 A CB 1.858 20.575 19.000 -0.472 0.000 1.279 258 A HN 0.079 nan 8.150 nan 0.000 0.411 259 R N 0.559 120.841 120.500 -0.364 0.000 2.548 259 R HA 0.579 4.914 4.340 -0.008 0.000 0.280 259 R C -2.425 173.731 176.300 -0.240 0.000 1.061 259 R CA -0.633 55.290 56.100 -0.295 0.000 0.915 259 R CB 1.600 31.781 30.300 -0.198 0.000 1.210 259 R HN 0.742 nan 8.270 nan 0.000 0.442 260 L N 3.140 124.227 121.223 -0.227 0.000 2.325 260 L HA 0.566 4.901 4.340 -0.008 0.000 0.281 260 L C -1.277 175.561 176.870 -0.053 0.000 1.004 260 L CA 0.170 54.960 54.840 -0.083 0.000 0.823 260 L CB 2.162 44.215 42.059 -0.009 0.000 1.236 260 L HN 0.623 nan 8.230 nan 0.000 0.415 261 T N 5.489 120.026 114.554 -0.029 0.000 2.876 261 T HA 0.686 5.031 4.350 -0.008 0.000 0.289 261 T C -1.477 173.146 174.700 -0.128 0.000 1.014 261 T CA -0.390 61.670 62.100 -0.067 0.000 0.986 261 T CB 1.706 70.539 68.868 -0.059 0.000 1.021 261 T HN 0.450 nan 8.240 nan 0.000 0.458 262 L N 3.670 124.782 121.223 -0.186 0.000 2.491 262 L HA 0.440 4.775 4.340 -0.008 0.000 0.267 262 L C -0.244 176.538 176.870 -0.146 0.000 0.971 262 L CA 0.182 54.867 54.840 -0.259 0.000 0.857 262 L CB 0.446 42.187 42.059 -0.529 0.000 1.226 262 L HN 0.713 nan 8.230 nan 0.000 0.408 263 D N 1.990 122.332 120.400 -0.098 0.000 3.845 263 D HA -0.287 4.348 4.640 -0.008 0.000 0.144 263 D C 0.127 176.395 176.300 -0.053 0.000 0.889 263 D CA 1.792 55.754 54.000 -0.063 0.000 1.096 263 D CB -0.191 40.576 40.800 -0.055 0.000 0.515 263 D HN 0.659 nan 8.370 nan 0.000 0.525 264 D N 0.532 120.905 120.400 -0.044 0.000 2.340 264 D HA 0.093 4.728 4.640 -0.008 0.000 0.220 264 D C 0.078 176.362 176.300 -0.026 0.000 1.039 264 D CA 0.684 54.666 54.000 -0.030 0.000 0.866 264 D CB 0.079 40.866 40.800 -0.020 0.000 0.913 264 D HN 0.113 nan 8.370 nan 0.000 0.523 265 T N 0.370 114.896 114.554 -0.047 0.000 2.767 265 T HA 0.482 4.827 4.350 -0.008 0.000 0.284 265 T C 0.128 174.799 174.700 -0.048 0.000 0.973 265 T CA -0.605 61.467 62.100 -0.047 0.000 0.996 265 T CB 1.510 70.334 68.868 -0.074 0.000 0.927 265 T HN 0.001 nan 8.240 nan 0.000 0.456 266 S N 2.905 118.601 115.700 -0.007 0.000 2.564 266 S HA 0.776 5.241 4.470 -0.008 0.000 0.274 266 S C -1.285 173.333 174.600 0.030 0.000 1.124 266 S CA -0.995 57.203 58.200 -0.002 0.000 0.869 266 S CB 1.340 64.536 63.200 -0.006 0.000 1.105 266 S HN 0.437 nan 8.310 nan 0.000 0.472 267 I N 2.333 122.874 120.570 -0.048 0.000 2.418 267 I HA 0.430 4.595 4.170 -0.008 0.000 0.287 267 I C -0.109 175.958 176.117 -0.084 0.000 1.008 267 I CA -0.406 60.855 61.300 -0.065 0.000 1.104 267 I CB 1.367 39.167 38.000 -0.333 0.000 1.264 267 I HN 0.706 nan 8.210 nan 0.000 0.438 268 S N 4.907 120.654 115.700 0.078 0.000 2.541 268 S HA 0.675 5.140 4.470 -0.008 0.000 0.283 268 S C -0.082 174.458 174.600 -0.100 0.000 1.196 268 S CA -0.554 57.625 58.200 -0.034 0.000 1.062 268 S CB 2.196 65.525 63.200 0.215 0.000 1.009 268 S HN 0.330 nan 8.310 nan 0.000 0.502 269 V N 3.967 123.624 119.914 -0.428 0.000 2.409 269 V HA 0.571 4.686 4.120 -0.008 0.000 0.291 269 V C -1.168 174.566 176.094 -0.601 0.000 1.020 269 V CA -0.559 61.467 62.300 -0.457 0.000 0.848 269 V CB 0.599 32.114 31.823 -0.514 0.000 0.990 269 V HN 0.742 nan 8.190 nan 0.000 0.430 270 F N 2.068 121.856 119.950 -0.269 0.000 2.563 270 F HA 0.855 5.377 4.527 -0.009 0.000 0.316 270 F C 0.297 175.976 175.800 -0.203 0.000 1.076 270 F CA -0.540 57.350 58.000 -0.183 0.000 0.921 270 F CB 2.472 41.396 39.000 -0.126 0.000 1.209 270 F HN 0.488 nan 8.300 nan 0.000 0.462 271 T N -0.210 114.367 114.554 0.038 0.000 2.775 271 T HA 0.258 4.603 4.350 -0.008 0.000 0.320 271 T C -1.075 173.633 174.700 0.013 0.000 1.597 271 T CA -0.668 61.429 62.100 -0.004 0.000 1.022 271 T CB 1.209 70.050 68.868 -0.045 0.000 1.485 271 T HN 0.691 nan 8.240 nan 0.000 0.494 272 D N 1.010 121.415 120.400 0.008 0.000 2.363 272 D HA 0.166 4.801 4.640 -0.008 0.000 0.214 272 D C 0.378 176.674 176.300 -0.006 0.000 1.093 272 D CA -0.094 53.907 54.000 0.002 0.000 0.837 272 D CB 0.308 41.105 40.800 -0.005 0.000 0.948 272 D HN 0.295 nan 8.370 nan 0.000 0.507 273 Q N 0.877 120.674 119.800 -0.004 0.000 2.260 273 Q HA 0.245 4.580 4.340 -0.008 0.000 0.238 273 Q C -1.648 174.359 176.000 0.012 0.000 0.948 273 Q CA -1.610 54.193 55.803 0.000 0.000 0.895 273 Q CB 1.339 30.076 28.738 -0.002 0.000 1.218 273 Q HN 0.050 nan 8.270 nan 0.000 0.470 274 P HA -0.019 nan 4.420 nan 0.000 0.235 274 P C 0.083 177.412 177.300 0.048 0.000 1.177 274 P CA 0.633 63.751 63.100 0.030 0.000 0.785 274 P CB 0.613 32.330 31.700 0.029 0.000 0.885 275 S N -0.795 114.939 115.700 0.056 0.000 2.627 275 S HA 0.660 5.125 4.470 -0.008 0.000 0.283 275 S C -1.034 173.629 174.600 0.106 0.000 1.127 275 S CA -0.866 57.390 58.200 0.092 0.000 0.863 275 S CB 1.436 64.691 63.200 0.092 0.000 1.121 275 S HN -0.125 nan 8.310 nan 0.000 0.479 276 I N 2.140 122.811 120.570 0.169 0.000 2.447 276 I HA 0.384 4.549 4.170 -0.008 0.000 0.287 276 I C -1.000 175.273 176.117 0.259 0.000 1.023 276 I CA -1.044 60.368 61.300 0.187 0.000 1.083 276 I CB 2.093 40.203 38.000 0.183 0.000 1.245 276 I HN 0.447 nan 8.210 nan 0.000 0.434 277 V N 7.591 127.621 119.914 0.192 0.000 2.406 277 V HA 0.360 4.475 4.120 -0.008 0.000 0.272 277 V C 0.178 176.369 176.094 0.162 0.000 1.043 277 V CA -0.173 62.245 62.300 0.198 0.000 0.915 277 V CB 1.300 33.186 31.823 0.105 0.000 0.988 277 V HN 0.466 nan 8.190 nan 0.000 0.466 278 I N 5.941 126.661 120.570 0.250 0.000 2.362 278 I HA 0.422 4.587 4.170 -0.008 0.000 0.289 278 I C -0.872 175.351 176.117 0.176 0.000 0.994 278 I CA -0.354 60.994 61.300 0.080 0.000 1.158 278 I CB 1.449 39.431 38.000 -0.030 0.000 1.315 278 I HN 0.525 nan 8.210 nan 0.000 0.451 279 F N 5.574 125.457 119.950 -0.113 0.000 2.460 279 F HA 0.340 4.862 4.527 -0.007 0.000 0.341 279 F C 0.746 176.535 175.800 -0.018 0.000 1.130 279 F CA -0.909 57.066 58.000 -0.042 0.000 0.962 279 F CB 1.604 40.581 39.000 -0.039 0.000 1.171 279 F HN 0.439 nan 8.300 nan 0.000 0.436 280 T N 3.240 117.410 114.554 -0.640 0.000 3.284 280 T HA 0.477 4.822 4.350 -0.008 0.000 0.249 280 T C 0.727 174.997 174.700 -0.717 0.000 0.944 280 T CA 0.027 61.826 62.100 -0.502 0.000 0.919 280 T CB -0.624 68.176 68.868 -0.113 0.000 1.089 280 T HN 1.575 nan 8.240 nan 0.000 0.576 281 A N 1.834 123.829 122.820 -1.375 0.000 2.466 281 A HA -0.176 4.139 4.320 -0.008 0.000 0.295 281 A C 0.816 177.883 177.584 -0.861 0.000 1.465 281 A CA 0.345 51.780 52.037 -1.003 0.000 0.744 281 A CB -2.293 16.577 19.000 -0.217 0.000 1.098 281 A HN 0.701 nan 8.150 nan 0.000 0.402 282 N N 0.194 118.358 118.700 -0.893 0.000 2.683 282 N HA 0.162 4.897 4.740 -0.008 0.000 0.256 282 N C 0.437 175.930 175.510 -0.029 0.000 1.270 282 N CA 0.346 53.193 53.050 -0.338 0.000 0.954 282 N CB -0.539 37.962 38.487 0.023 0.000 1.289 282 N HN 0.723 nan 8.380 nan 0.000 0.508 283 F N 0.396 120.493 119.950 0.245 0.000 2.771 283 F HA 0.042 4.563 4.527 -0.009 0.000 0.299 283 F C 2.112 178.005 175.800 0.155 0.000 1.177 283 F CA 0.081 58.213 58.000 0.221 0.000 1.450 283 F CB -0.228 38.865 39.000 0.155 0.000 1.114 283 F HN 0.221 nan 8.300 nan 0.000 0.587 284 G N 0.897 109.878 108.800 0.301 0.000 2.611 284 G HA2 -0.392 3.563 3.960 -0.008 0.000 0.301 284 G HA3 -0.392 3.563 3.960 -0.008 0.000 0.301 284 G C 0.531 175.445 174.900 0.023 0.000 1.233 284 G CA 0.608 45.644 45.100 -0.108 0.000 0.993 284 G HN 0.258 nan 8.290 nan 0.000 0.553 285 D N 0.547 120.948 120.400 0.002 0.000 2.349 285 D HA 0.182 4.817 4.640 -0.008 0.000 0.224 285 D C 2.351 178.674 176.300 0.038 0.000 1.029 285 D CA 0.424 54.432 54.000 0.013 0.000 0.879 285 D CB 0.123 40.918 40.800 -0.008 0.000 0.906 285 D HN 0.344 nan 8.370 nan 0.000 0.528 286 L N 0.998 122.269 121.223 0.079 0.000 2.021 286 L HA -0.133 4.202 4.340 -0.008 0.000 0.215 286 L C 1.554 178.432 176.870 0.014 0.000 1.074 286 L CA 2.225 57.096 54.840 0.052 0.000 0.760 286 L CB -0.673 41.434 42.059 0.080 0.000 0.889 286 L HN 0.244 nan 8.230 nan 0.000 0.433 287 G N -0.834 107.987 108.800 0.035 0.000 2.221 287 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.265 287 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.265 287 G C 0.481 175.382 174.900 0.002 0.000 1.041 287 G CA 0.471 45.586 45.100 0.024 0.000 0.807 287 G HN 0.578 nan 8.290 nan 0.000 0.502 288 T N 0.501 115.041 114.554 -0.023 0.000 2.891 288 T HA 0.231 4.575 4.350 -0.008 0.000 0.296 288 T C 1.099 175.800 174.700 0.000 0.000 1.025 288 T CA 0.282 62.344 62.100 -0.063 0.000 1.149 288 T CB 0.676 69.494 68.868 -0.083 0.000 1.007 288 T HN 0.375 nan 8.240 nan 0.000 0.528 289 L N 4.021 125.176 121.223 -0.113 0.000 2.281 289 L HA 0.342 4.677 4.340 -0.008 0.000 0.285 289 L C -0.640 176.150 176.870 -0.133 0.000 1.074 289 L CA -0.396 54.401 54.840 -0.072 0.000 0.817 289 L CB 0.184 42.174 42.059 -0.115 0.000 1.168 289 L HN 0.652 nan 8.230 nan 0.000 0.434 290 Y N 2.846 123.133 120.300 -0.022 0.000 2.338 290 Y HA 0.313 4.858 4.550 -0.009 0.000 0.328 290 Y C 0.105 175.909 175.900 -0.161 0.000 0.965 290 Y CA -0.803 57.209 58.100 -0.148 0.000 1.208 290 Y CB 0.725 39.007 38.460 -0.296 0.000 1.132 290 Y HN 0.514 nan 8.280 nan 0.000 0.469 291 H N 2.552 121.708 119.070 0.144 0.000 2.791 291 H HA -0.188 4.363 4.556 -0.008 0.000 0.302 291 H C 0.469 175.842 175.328 0.076 0.000 1.198 291 H CA 0.999 57.103 56.048 0.094 0.000 1.145 291 H CB -1.149 28.671 29.762 0.097 0.000 1.385 291 H HN 0.836 nan 8.280 nan 0.000 0.409 292 E N -2.355 117.916 120.200 0.117 0.000 3.916 292 E HA -0.173 4.172 4.350 -0.008 0.000 0.331 292 E C 0.131 176.776 176.600 0.075 0.000 0.729 292 E CA 1.165 57.607 56.400 0.071 0.000 1.222 292 E CB -0.544 29.196 29.700 0.066 0.000 1.633 292 E HN 0.498 nan 8.360 nan 0.000 0.437 293 K N 1.391 121.858 120.400 0.111 0.000 2.248 293 K HA 0.246 4.561 4.320 -0.008 0.000 0.281 293 K C 0.415 177.072 176.600 0.094 0.000 1.054 293 K CA -0.409 55.938 56.287 0.100 0.000 0.903 293 K CB 1.168 33.741 32.500 0.121 0.000 1.077 293 K HN 0.020 nan 8.250 nan 0.000 0.474 294 K N 3.053 123.490 120.400 0.063 0.000 2.402 294 K HA -0.051 4.264 4.320 -0.008 0.000 0.285 294 K C 0.077 176.719 176.600 0.071 0.000 1.054 294 K CA 0.046 56.366 56.287 0.054 0.000 1.001 294 K CB 0.457 32.976 32.500 0.030 0.000 0.946 294 K HN 0.429 nan 8.250 nan 0.000 0.473 295 Q N 3.396 123.258 119.800 0.103 0.000 2.311 295 Q HA 0.064 4.399 4.340 -0.008 0.000 0.272 295 Q C -0.750 175.289 176.000 0.064 0.000 1.012 295 Q CA -0.301 55.552 55.803 0.083 0.000 0.891 295 Q CB 1.134 29.939 28.738 0.112 0.000 1.201 295 Q HN 0.523 nan 8.270 nan 0.000 0.391 296 V N 3.866 123.803 119.914 0.038 0.000 2.863 296 V HA 0.132 4.247 4.120 -0.008 0.000 0.307 296 V C -0.371 175.747 176.094 0.039 0.000 1.061 296 V CA -0.483 61.841 62.300 0.040 0.000 1.024 296 V CB 1.332 33.166 31.823 0.019 0.000 1.049 296 V HN 0.981 nan 8.190 nan 0.000 0.471 297 H N 3.885 122.890 119.070 -0.108 0.000 3.094 297 H HA 0.132 4.683 4.556 -0.009 0.000 0.320 297 H C 0.745 175.868 175.328 -0.341 0.000 1.000 297 H CA 1.857 57.749 56.048 -0.260 0.000 1.413 297 H CB -0.467 29.069 29.762 -0.377 0.000 1.405 297 H HN 0.937 nan 8.280 nan 0.000 0.586 298 H N 0.487 119.181 119.070 -0.627 0.000 3.109 298 H HA -0.148 4.403 4.556 -0.009 0.000 0.245 298 H C 1.254 176.391 175.328 -0.318 0.000 1.187 298 H CA 0.256 55.925 56.048 -0.632 0.000 1.136 298 H CB -1.281 27.886 29.762 -0.992 0.000 1.243 298 H HN 0.806 nan 8.280 nan 0.000 0.328 299 G N 0.669 109.403 108.800 -0.111 0.000 3.374 299 G HA2 0.464 4.419 3.960 -0.008 0.000 0.252 299 G HA3 0.464 4.419 3.960 -0.008 0.000 0.252 299 G C 0.620 175.434 174.900 -0.143 0.000 1.326 299 G CA 0.564 45.605 45.100 -0.097 0.000 1.133 299 G HN 0.650 nan 8.290 nan 0.000 0.528 300 G N -0.757 107.970 108.800 -0.120 0.000 2.387 300 G HA2 0.449 4.404 3.960 -0.008 0.000 0.294 300 G HA3 0.449 4.404 3.960 -0.008 0.000 0.294 300 G C -1.897 173.013 174.900 0.017 0.000 1.509 300 G CA -0.716 44.357 45.100 -0.045 0.000 0.806 300 G HN 0.543 nan 8.290 nan 0.000 0.546 301 I N 0.957 121.575 120.570 0.080 0.000 2.680 301 I HA 0.642 4.807 4.170 -0.008 0.000 0.291 301 I C 0.182 176.153 176.117 -0.244 0.000 1.244 301 I CA -0.554 60.664 61.300 -0.136 0.000 1.042 301 I CB 2.249 40.077 38.000 -0.286 0.000 1.277 301 I HN 0.908 nan 8.210 nan 0.000 0.423 302 T N 2.894 117.206 114.554 -0.403 0.000 2.912 302 T HA 0.614 4.959 4.350 -0.008 0.000 0.280 302 T C -0.617 173.704 174.700 -0.631 0.000 0.989 302 T CA -0.315 61.520 62.100 -0.442 0.000 0.995 302 T CB 1.319 69.871 68.868 -0.527 0.000 1.077 302 T HN 0.380 nan 8.240 nan 0.000 0.531 303 F N 0.087 120.103 119.950 0.110 0.000 2.872 303 F HA 0.312 4.834 4.527 -0.008 0.000 0.365 303 F C -0.037 175.856 175.800 0.156 0.000 1.296 303 F CA -0.903 57.189 58.000 0.153 0.000 1.199 303 F CB 0.963 40.130 39.000 0.278 0.000 1.687 303 F HN 0.589 nan 8.300 nan 0.000 0.604 304 E N 1.656 121.947 120.200 0.150 0.000 1.932 304 E HA 0.209 4.554 4.350 -0.008 0.000 0.275 304 E C -0.602 176.060 176.600 0.103 0.000 1.159 304 E CA -0.355 56.093 56.400 0.080 0.000 0.905 304 E CB 0.448 30.113 29.700 -0.058 0.000 1.059 304 E HN 0.364 nan 8.360 nan 0.000 0.400 305 C N 4.421 123.789 119.300 0.114 0.000 2.482 305 C HA 0.228 4.683 4.460 -0.008 0.000 0.378 305 C C 0.401 175.397 174.990 0.009 0.000 1.284 305 C CA -0.277 58.777 59.018 0.061 0.000 1.826 305 C CB -1.480 26.277 27.740 0.029 0.000 2.473 305 C HN 0.815 nan 8.230 nan 0.000 0.562 306 Q N 1.538 121.344 119.800 0.010 0.000 2.919 306 Q HA 0.547 4.882 4.340 -0.008 0.000 0.323 306 Q C -1.771 174.235 176.000 0.009 0.000 0.829 306 Q CA -0.879 54.913 55.803 -0.018 0.000 0.803 306 Q CB 0.764 29.480 28.738 -0.037 0.000 1.423 306 Q HN 0.243 nan 8.270 nan 0.000 0.478 307 V N 1.790 121.709 119.914 0.008 0.000 2.686 307 V HA 0.231 4.346 4.120 -0.008 0.000 0.295 307 V C 0.334 176.439 176.094 0.019 0.000 1.055 307 V CA 0.145 62.458 62.300 0.022 0.000 1.050 307 V CB 1.414 33.255 31.823 0.030 0.000 0.984 307 V HN 0.736 nan 8.190 nan 0.000 0.482 308 S N 6.694 122.409 115.700 0.025 0.000 2.558 308 S HA 0.163 4.628 4.470 -0.008 0.000 0.288 308 S C -2.092 172.512 174.600 0.008 0.000 1.318 308 S CA -0.830 57.383 58.200 0.023 0.000 1.056 308 S CB 0.557 63.769 63.200 0.021 0.000 0.853 308 S HN 0.601 nan 8.310 nan 0.000 0.505 309 P HA 0.260 nan 4.420 nan 0.000 0.271 309 P C 0.837 178.126 177.300 -0.018 0.000 1.233 309 P CA 0.745 63.839 63.100 -0.011 0.000 0.789 309 P CB 0.098 31.783 31.700 -0.025 0.000 0.951 310 G N 0.406 109.194 108.800 -0.020 0.000 2.157 310 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.248 310 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.248 310 G C 1.079 175.970 174.900 -0.015 0.000 0.979 310 G CA 0.532 45.618 45.100 -0.023 0.000 0.650 310 G HN 0.643 nan 8.290 nan 0.000 0.529 311 S N -0.293 115.405 115.700 -0.004 0.000 2.474 311 S HA 0.009 4.474 4.470 -0.008 0.000 0.235 311 S C 1.713 176.316 174.600 0.004 0.000 0.997 311 S CA 1.724 59.925 58.200 0.002 0.000 0.949 311 S CB -0.043 63.163 63.200 0.011 0.000 0.766 311 S HN 0.486 nan 8.310 nan 0.000 0.517 312 E N 1.088 121.290 120.200 0.003 0.000 2.204 312 E HA -0.044 4.301 4.350 -0.008 0.000 0.194 312 E C 2.009 178.609 176.600 0.001 0.000 0.989 312 E CA 1.200 57.603 56.400 0.006 0.000 0.824 312 E CB -0.165 29.539 29.700 0.006 0.000 0.756 312 E HN 0.573 nan 8.360 nan 0.000 0.477 313 Q N -0.937 118.859 119.800 -0.007 0.000 2.378 313 Q HA 0.325 4.660 4.340 -0.008 0.000 0.229 313 Q C -0.045 175.947 176.000 -0.013 0.000 0.882 313 Q CA 0.387 56.183 55.803 -0.011 0.000 0.936 313 Q CB 1.085 29.812 28.738 -0.018 0.000 1.092 313 Q HN 0.166 nan 8.270 nan 0.000 0.535 314 I N 1.277 121.839 120.570 -0.014 0.000 2.782 314 I HA 0.217 4.382 4.170 -0.008 0.000 0.279 314 I C -1.986 174.127 176.117 -0.007 0.000 1.247 314 I CA -1.708 59.582 61.300 -0.015 0.000 1.062 314 I CB 1.791 39.776 38.000 -0.026 0.000 1.421 314 I HN -0.116 nan 8.210 nan 0.000 0.558 315 P HA -0.242 nan 4.420 nan 0.000 0.218 315 P C 1.410 178.713 177.300 0.005 0.000 1.146 315 P CA 1.317 64.420 63.100 0.005 0.000 0.820 315 P CB 0.290 31.994 31.700 0.006 0.000 0.778 316 E N 0.101 120.302 120.200 0.001 0.000 2.171 316 E HA -0.179 4.166 4.350 -0.008 0.000 0.197 316 E C 1.826 178.429 176.600 0.005 0.000 0.997 316 E CA 0.837 57.239 56.400 0.003 0.000 0.810 316 E CB -0.537 29.162 29.700 -0.002 0.000 0.738 316 E HN 0.209 nan 8.360 nan 0.000 0.467 317 L N -0.383 120.841 121.223 0.003 0.000 2.191 317 L HA 0.007 4.342 4.340 -0.008 0.000 0.212 317 L C 1.407 178.286 176.870 0.015 0.000 1.103 317 L CA 0.836 55.680 54.840 0.007 0.000 0.769 317 L CB -0.495 41.564 42.059 0.001 0.000 0.908 317 L HN 0.348 nan 8.230 nan 0.000 0.438 318 G N -0.803 108.007 108.800 0.017 0.000 2.357 318 G HA2 0.025 3.980 3.960 -0.008 0.000 0.289 318 G HA3 0.025 3.980 3.960 -0.008 0.000 0.289 318 G C -2.138 172.778 174.900 0.028 0.000 1.302 318 G CA -0.548 44.566 45.100 0.024 0.000 0.936 318 G HN -0.030 nan 8.290 nan 0.000 0.513 319 D N -0.125 120.298 120.400 0.037 0.000 2.575 319 D HA 0.435 5.070 4.640 -0.008 0.000 0.250 319 D C 1.289 177.626 176.300 0.061 0.000 1.279 319 D CA -0.457 53.569 54.000 0.043 0.000 0.925 319 D CB 0.985 41.809 40.800 0.041 0.000 1.261 319 D HN 0.889 nan 8.370 nan 0.000 0.567 320 I N 1.204 121.810 120.570 0.059 0.000 3.749 320 I HA 0.223 4.388 4.170 -0.008 0.000 0.314 320 I C 0.622 176.796 176.117 0.094 0.000 1.267 320 I CA -0.453 60.894 61.300 0.078 0.000 1.169 320 I CB -0.002 38.029 38.000 0.051 0.000 1.009 320 I HN 0.139 nan 8.210 nan 0.000 0.444 321 S N 2.235 117.983 115.700 0.080 0.000 2.560 321 S HA 0.259 4.724 4.470 -0.008 0.000 0.284 321 S C -0.484 174.177 174.600 0.100 0.000 1.327 321 S CA -0.350 57.894 58.200 0.073 0.000 1.055 321 S CB 0.850 64.081 63.200 0.052 0.000 0.868 321 S HN 0.435 nan 8.310 nan 0.000 0.506 322 L N 5.683 126.958 121.223 0.086 0.000 2.372 322 L HA 0.567 4.901 4.340 -0.008 0.000 0.273 322 L C -0.745 176.149 176.870 0.040 0.000 0.989 322 L CA -0.428 54.464 54.840 0.088 0.000 0.841 322 L CB 1.331 43.438 42.059 0.081 0.000 1.225 322 L HN 0.577 nan 8.230 nan 0.000 0.414 323 K N 3.358 123.782 120.400 0.040 0.000 2.202 323 K HA 0.551 4.866 4.320 -0.008 0.000 0.264 323 K C 0.024 176.628 176.600 0.007 0.000 1.010 323 K CA -0.198 56.102 56.287 0.020 0.000 0.940 323 K CB 0.958 33.472 32.500 0.023 0.000 0.983 323 K HN 0.745 nan 8.250 nan 0.000 0.475 324 A N 0.578 123.397 122.820 -0.001 0.000 2.540 324 A HA 0.357 4.672 4.320 -0.008 0.000 0.239 324 A C 1.356 178.937 177.584 -0.004 0.000 1.061 324 A CA 1.024 53.056 52.037 -0.009 0.000 0.758 324 A CB -0.770 18.227 19.000 -0.006 0.000 0.991 324 A HN 0.908 nan 8.150 nan 0.000 0.502 325 G N 0.908 109.702 108.800 -0.010 0.000 2.245 325 G HA2 -0.307 3.648 3.960 -0.008 0.000 0.264 325 G HA3 -0.307 3.648 3.960 -0.008 0.000 0.264 325 G C 0.310 175.213 174.900 0.005 0.000 0.985 325 G CA 0.740 45.838 45.100 -0.004 0.000 0.625 325 G HN 1.493 nan 8.290 nan 0.000 0.536 326 E N 1.089 121.296 120.200 0.012 0.000 2.354 326 E HA 0.452 4.797 4.350 -0.008 0.000 0.269 326 E C -0.245 176.377 176.600 0.037 0.000 1.036 326 E CA -0.486 55.931 56.400 0.028 0.000 0.876 326 E CB 0.526 30.250 29.700 0.040 0.000 1.009 326 E HN 0.342 nan 8.360 nan 0.000 0.416 327 K N 3.676 124.102 120.400 0.044 0.000 2.250 327 K HA 0.080 4.395 4.320 -0.008 0.000 0.280 327 K C -0.880 175.778 176.600 0.096 0.000 1.098 327 K CA -0.436 55.886 56.287 0.058 0.000 0.916 327 K CB 0.254 32.779 32.500 0.041 0.000 1.209 327 K HN 0.444 nan 8.250 nan 0.000 0.461 328 Y N 2.867 123.166 120.300 -0.001 0.000 2.359 328 Y HA -0.002 4.544 4.550 -0.008 0.000 0.330 328 Y C -0.252 175.691 175.900 0.071 0.000 1.143 328 Y CA 0.416 58.545 58.100 0.047 0.000 1.318 328 Y CB 0.724 39.226 38.460 0.070 0.000 1.234 328 Y HN 0.481 nan 8.280 nan 0.000 0.522 329 Q N 4.213 123.709 119.800 -0.506 0.000 2.359 329 Q HA 0.809 5.144 4.340 -0.008 0.000 0.274 329 Q C -1.681 174.027 176.000 -0.487 0.000 1.074 329 Q CA -1.297 54.335 55.803 -0.284 0.000 0.810 329 Q CB 2.373 31.118 28.738 0.012 0.000 1.342 329 Q HN 0.806 nan 8.270 nan 0.000 0.427 330 A N 1.242 124.010 122.820 -0.087 0.000 2.520 330 A HA 0.807 5.122 4.320 -0.008 0.000 0.298 330 A C -1.121 176.656 177.584 0.321 0.000 1.051 330 A CA -0.502 51.554 52.037 0.032 0.000 0.690 330 A CB 2.075 21.062 19.000 -0.022 0.000 1.281 330 A HN 0.500 nan 8.150 nan 0.000 0.402 331 T N 1.809 116.487 114.554 0.207 0.000 2.879 331 T HA 0.713 5.058 4.350 -0.008 0.000 0.290 331 T C -0.739 174.016 174.700 0.092 0.000 0.993 331 T CA -0.242 61.975 62.100 0.196 0.000 0.975 331 T CB 1.668 70.597 68.868 0.100 0.000 0.981 331 T HN 0.660 nan 8.240 nan 0.000 0.439 332 T N 3.442 118.030 114.554 0.057 0.000 2.921 332 T HA 0.638 4.983 4.350 -0.008 0.000 0.297 332 T C -0.666 173.893 174.700 -0.235 0.000 1.013 332 T CA -0.515 61.531 62.100 -0.091 0.000 0.990 332 T CB 0.896 69.724 68.868 -0.067 0.000 1.023 332 T HN 0.445 nan 8.240 nan 0.000 0.447 333 I N 2.881 123.277 120.570 -0.290 0.000 2.465 333 I HA 0.443 4.608 4.170 -0.008 0.000 0.291 333 I C -1.314 174.617 176.117 -0.310 0.000 1.014 333 I CA -1.002 60.161 61.300 -0.229 0.000 1.093 333 I CB 1.737 39.699 38.000 -0.064 0.000 1.267 333 I HN 0.614 nan 8.210 nan 0.000 0.431 334 Y N 3.952 124.291 120.300 0.064 0.000 2.328 334 Y HA 0.403 4.948 4.550 -0.009 0.000 0.333 334 Y C 0.353 176.567 175.900 0.523 0.000 0.958 334 Y CA -0.569 57.718 58.100 0.311 0.000 1.167 334 Y CB 1.978 40.749 38.460 0.519 0.000 1.151 334 Y HN 0.433 nan 8.280 nan 0.000 0.470 335 S N 4.672 120.697 115.700 0.543 0.000 2.456 335 S HA 0.528 4.993 4.470 -0.008 0.000 0.316 335 S C -1.161 173.569 174.600 0.216 0.000 1.089 335 S CA -0.651 57.779 58.200 0.384 0.000 1.101 335 S CB 0.347 63.716 63.200 0.282 0.000 0.995 335 S HN 0.602 nan 8.310 nan 0.000 0.468 336 L N 6.958 128.293 121.223 0.187 0.000 2.292 336 L HA 0.601 4.935 4.340 -0.008 0.000 0.284 336 L C -0.737 175.972 176.870 -0.267 0.000 1.065 336 L CA 0.238 55.056 54.840 -0.037 0.000 0.806 336 L CB 0.663 42.688 42.059 -0.057 0.000 1.175 336 L HN 0.729 nan 8.230 nan 0.000 0.431 337 H N 2.712 121.806 119.070 0.039 0.000 2.768 337 H HA 0.467 5.017 4.556 -0.008 0.000 0.371 337 H C -0.970 174.353 175.328 -0.008 0.000 1.151 337 H CA -0.852 55.213 56.048 0.028 0.000 1.165 337 H CB 2.015 31.793 29.762 0.026 0.000 1.722 337 H HN 0.504 nan 8.280 nan 0.000 0.543 338 T N 2.304 116.937 114.554 0.132 0.000 2.815 338 T HA 0.130 4.475 4.350 -0.008 0.000 0.289 338 T C 0.203 174.933 174.700 0.050 0.000 1.000 338 T CA -0.815 61.321 62.100 0.060 0.000 0.958 338 T CB 1.459 70.343 68.868 0.028 0.000 0.944 338 T HN 0.384 nan 8.240 nan 0.000 0.442 339 K N 4.615 125.030 120.400 0.025 0.000 2.412 339 K HA 0.340 4.655 4.320 -0.008 0.000 0.284 339 K C -0.456 176.148 176.600 0.007 0.000 1.046 339 K CA -0.085 56.208 56.287 0.009 0.000 0.999 339 K CB 0.236 32.731 32.500 -0.008 0.000 0.941 339 K HN 0.506 nan 8.250 nan 0.000 0.474 340 L N 0.000 121.228 121.223 0.009 0.000 2.949 340 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 340 L CA 0.000 54.844 54.840 0.006 0.000 0.813 340 L CB 0.000 42.066 42.059 0.012 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502