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 3gfx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTTLIYRSQ VHPDRPPVDL DALVHRASSK NLPLGITGIL LFNGLQFFQV DATA SEQUENCE LEGTEEALES LFSEIQSDPR HRDVVELMRD YSAYRRFHGT GMRILDLRLF DATA SEQUENCE ETDGALEEIL RFSTFGVTEP VNDRMFRLLS AFIADGGRYC LPEPLQPSRW DATA SEQUENCE MMMXXXXXXA PQHLPGQPCQ FALQAIVEPA KKRVSSFEAL IRSPTGGSPV DATA SEQUENCE EMFAAIAAED RYRFDLESKA YAFALAGQLP LGKHQLAINL LPGSLYHHPD DATA SEQUENCE AVGWLMDSLL AAGLRPDQVL IEVTETEVIT CFDQFRKVLK ALRVAGMKLA DATA SEQUENCE IDDFGAGYSG LSLLTRFQPD KIKVDAELVR DIHISGTKQA IVASVVRCCE DATA SEQUENCE DLGITVVAEG VETLEEWCWL QSVGIRLFQG FLFSRPCLNG IGEICWPVAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.116 0.000 1.140 1 M CA 0.000 55.357 55.300 0.095 0.000 0.988 1 M CB 0.000 32.681 32.600 0.135 0.000 1.302 2 L N 2.813 124.093 121.223 0.095 0.000 2.455 2 L HA 0.486 4.814 4.340 -0.021 0.000 0.272 2 L C -0.394 176.522 176.870 0.077 0.000 1.174 2 L CA 1.568 56.446 54.840 0.063 0.000 0.869 2 L CB 0.765 42.846 42.059 0.038 0.000 1.130 2 L HN 0.753 nan 8.230 nan 0.000 0.474 3 T N 2.696 117.249 114.554 -0.001 0.000 2.909 3 T HA 0.523 4.861 4.350 -0.021 0.000 0.299 3 T C -0.583 174.061 174.700 -0.093 0.000 1.073 3 T CA -0.609 61.441 62.100 -0.082 0.000 0.999 3 T CB 1.672 70.451 68.868 -0.148 0.000 1.098 3 T HN 0.558 nan 8.240 nan 0.000 0.477 4 T N 2.565 117.047 114.554 -0.120 0.000 2.823 4 T HA 0.680 5.017 4.350 -0.021 0.000 0.279 4 T C -1.083 173.529 174.700 -0.146 0.000 0.998 4 T CA -0.583 61.455 62.100 -0.104 0.000 0.994 4 T CB 1.145 69.966 68.868 -0.079 0.000 0.960 4 T HN 0.400 nan 8.240 nan 0.000 0.448 5 L N 4.212 125.345 121.223 -0.151 0.000 2.406 5 L HA 0.715 5.042 4.340 -0.021 0.000 0.272 5 L C -1.610 175.131 176.870 -0.215 0.000 0.980 5 L CA -0.511 54.194 54.840 -0.224 0.000 0.831 5 L CB 1.022 42.909 42.059 -0.287 0.000 1.253 5 L HN 0.663 nan 8.230 nan 0.000 0.406 6 I N 5.949 126.371 120.570 -0.246 0.000 2.466 6 I HA 0.456 4.613 4.170 -0.021 0.000 0.289 6 I C -1.217 174.711 176.117 -0.315 0.000 1.026 6 I CA -0.689 60.412 61.300 -0.331 0.000 1.078 6 I CB 1.631 39.471 38.000 -0.267 0.000 1.249 6 I HN 0.674 nan 8.210 nan 0.000 0.429 7 Y N 5.272 125.284 120.300 -0.480 0.000 2.609 7 Y HA 0.830 5.363 4.550 -0.028 0.000 0.342 7 Y C -0.976 174.694 175.900 -0.384 0.000 1.058 7 Y CA -1.404 56.503 58.100 -0.322 0.000 1.055 7 Y CB 1.234 39.638 38.460 -0.094 0.000 1.292 7 Y HN 0.601 nan 8.280 nan 0.000 0.476 8 R N 1.236 121.743 120.500 0.012 0.000 2.854 8 R HA 0.943 5.270 4.340 -0.021 0.000 0.271 8 R C -1.198 175.332 176.300 0.383 0.000 0.996 8 R CA -0.465 55.702 56.100 0.112 0.000 0.961 8 R CB 2.091 32.551 30.300 0.267 0.000 1.182 8 R HN 1.078 nan 8.270 nan 0.000 0.479 9 S N 0.013 115.968 115.700 0.426 0.000 2.672 9 S HA 0.419 4.876 4.470 -0.021 0.000 0.271 9 S C -1.454 173.402 174.600 0.428 0.000 1.171 9 S CA -1.096 57.343 58.200 0.399 0.000 0.817 9 S CB 1.651 65.069 63.200 0.363 0.000 1.150 9 S HN 0.847 nan 8.310 nan 0.000 0.478 10 Q N -0.087 119.919 119.800 0.342 0.000 2.421 10 Q HA 0.744 5.072 4.340 -0.021 0.000 0.280 10 Q C -0.342 175.816 176.000 0.264 0.000 1.085 10 Q CA -1.304 54.673 55.803 0.291 0.000 0.807 10 Q CB 1.761 30.612 28.738 0.188 0.000 1.405 10 Q HN 0.987 nan 8.270 nan 0.000 0.419 11 V N -1.473 118.596 119.914 0.258 0.000 3.214 11 V HA 0.352 4.460 4.120 -0.021 0.000 0.306 11 V C -0.569 175.571 176.094 0.077 0.000 1.078 11 V CA -0.516 61.944 62.300 0.266 0.000 1.077 11 V CB 0.419 32.434 31.823 0.321 0.000 1.121 11 V HN 0.818 nan 8.190 nan 0.000 0.468 12 H N 2.725 121.911 119.070 0.193 0.000 2.782 12 H HA 0.386 4.929 4.556 -0.021 0.000 0.285 12 H C -1.744 173.653 175.328 0.115 0.000 1.093 12 H CA -1.550 54.579 56.048 0.136 0.000 1.410 12 H CB 0.924 30.757 29.762 0.118 0.000 1.439 12 H HN 0.558 nan 8.280 nan 0.000 0.469 13 P HA -0.096 nan 4.420 nan 0.000 0.237 13 P C 0.646 178.010 177.300 0.108 0.000 1.178 13 P CA 0.731 63.902 63.100 0.119 0.000 0.766 13 P CB 0.678 32.422 31.700 0.074 0.000 0.876 14 D N -0.306 120.171 120.400 0.128 0.000 2.305 14 D HA 0.042 4.669 4.640 -0.021 0.000 0.206 14 D C 0.785 177.135 176.300 0.082 0.000 0.974 14 D CA 0.368 54.423 54.000 0.092 0.000 0.871 14 D CB 0.331 41.186 40.800 0.092 0.000 0.947 14 D HN 0.139 nan 8.370 nan 0.000 0.516 15 R N 0.473 121.037 120.500 0.107 0.000 2.596 15 R HA 0.473 4.800 4.340 -0.021 0.000 0.267 15 R C -2.252 174.098 176.300 0.082 0.000 1.026 15 R CA -1.620 54.525 56.100 0.076 0.000 1.087 15 R CB 0.306 30.641 30.300 0.059 0.000 1.132 15 R HN -0.068 nan 8.270 nan 0.000 0.531 16 P HA -0.004 nan 4.420 nan 0.000 0.265 16 P C -2.266 175.084 177.300 0.082 0.000 1.187 16 P CA -0.624 62.513 63.100 0.061 0.000 0.766 16 P CB -0.133 31.592 31.700 0.042 0.000 0.820 17 P HA -0.021 nan 4.420 nan 0.000 0.265 17 P C -0.405 176.945 177.300 0.084 0.000 1.193 17 P CA 0.148 63.313 63.100 0.108 0.000 0.765 17 P CB 0.340 32.105 31.700 0.108 0.000 0.823 18 V N 3.454 123.420 119.914 0.086 0.000 2.585 18 V HA -0.052 4.055 4.120 -0.021 0.000 0.296 18 V C 1.053 177.159 176.094 0.020 0.000 1.035 18 V CA 0.229 62.563 62.300 0.056 0.000 1.084 18 V CB 0.124 32.002 31.823 0.091 0.000 0.953 18 V HN 0.577 nan 8.190 nan 0.000 0.483 19 D N 4.569 124.979 120.400 0.016 0.000 2.357 19 D HA 0.040 4.667 4.640 -0.021 0.000 0.265 19 D C 1.002 177.305 176.300 0.004 0.000 1.334 19 D CA 0.350 54.359 54.000 0.014 0.000 0.984 19 D CB 0.571 41.378 40.800 0.011 0.000 1.077 19 D HN 0.478 nan 8.370 nan 0.000 0.514 20 L N 2.625 123.851 121.223 0.005 0.000 2.201 20 L HA -0.102 4.226 4.340 -0.021 0.000 0.212 20 L C 1.819 178.717 176.870 0.046 0.000 1.105 20 L CA 0.682 55.525 54.840 0.004 0.000 0.775 20 L CB -0.123 41.940 42.059 0.007 0.000 0.913 20 L HN 0.342 nan 8.230 nan 0.000 0.440 21 D N 0.145 120.590 120.400 0.075 0.000 2.091 21 D HA -0.137 4.490 4.640 -0.021 0.000 0.199 21 D C 2.217 178.640 176.300 0.204 0.000 0.980 21 D CA 1.318 55.410 54.000 0.152 0.000 0.831 21 D CB 0.157 41.028 40.800 0.117 0.000 0.987 21 D HN 0.194 nan 8.370 nan 0.000 0.460 22 A N -0.010 122.862 122.820 0.086 0.000 1.930 22 A HA -0.061 4.246 4.320 -0.021 0.000 0.217 22 A C 2.133 179.747 177.584 0.049 0.000 1.175 22 A CA 1.095 53.164 52.037 0.054 0.000 0.627 22 A CB -0.848 18.155 19.000 0.005 0.000 0.815 22 A HN 0.375 nan 8.150 nan 0.000 0.443 23 L N -0.482 120.748 121.223 0.011 0.000 1.989 23 L HA -0.122 4.205 4.340 -0.021 0.000 0.211 23 L C 2.410 179.261 176.870 -0.033 0.000 1.071 23 L CA 2.253 57.068 54.840 -0.042 0.000 0.749 23 L CB -0.486 41.516 42.059 -0.095 0.000 0.890 23 L HN 0.175 nan 8.230 nan 0.000 0.431 24 V N -1.288 118.618 119.914 -0.013 0.000 2.548 24 V HA -0.266 3.841 4.120 -0.021 0.000 0.249 24 V C 2.357 178.406 176.094 -0.075 0.000 1.055 24 V CA 1.801 64.068 62.300 -0.055 0.000 1.065 24 V CB -0.475 31.307 31.823 -0.068 0.000 0.681 24 V HN 0.676 nan 8.190 nan 0.000 0.462 25 H N 0.178 119.231 119.070 -0.027 0.000 2.326 25 H HA -0.048 4.496 4.556 -0.021 0.000 0.301 25 H C 2.518 177.829 175.328 -0.028 0.000 1.081 25 H CA 2.220 58.254 56.048 -0.023 0.000 1.334 25 H CB 0.015 29.767 29.762 -0.017 0.000 1.385 25 H HN 0.327 nan 8.280 nan 0.000 0.504 26 R N -0.119 120.436 120.500 0.091 0.000 2.119 26 R HA 0.066 4.393 4.340 -0.021 0.000 0.222 26 R C 2.426 178.724 176.300 -0.003 0.000 1.088 26 R CA 0.722 56.841 56.100 0.033 0.000 0.984 26 R CB 0.018 30.326 30.300 0.013 0.000 0.884 26 R HN 0.257 nan 8.270 nan 0.000 0.447 27 A N 1.290 124.097 122.820 -0.023 0.000 1.855 27 A HA -0.196 4.112 4.320 -0.021 0.000 0.215 27 A C 2.231 179.790 177.584 -0.040 0.000 1.191 27 A CA 1.952 53.964 52.037 -0.042 0.000 0.613 27 A CB -0.752 18.210 19.000 -0.064 0.000 0.829 27 A HN 0.404 nan 8.150 nan 0.000 0.442 28 S N -0.747 114.922 115.700 -0.052 0.000 2.399 28 S HA -0.147 4.310 4.470 -0.021 0.000 0.231 28 S C 2.084 176.664 174.600 -0.033 0.000 1.022 28 S CA 1.762 59.927 58.200 -0.057 0.000 0.983 28 S CB -0.691 62.454 63.200 -0.091 0.000 0.803 28 S HN 0.519 nan 8.310 nan 0.000 0.480 29 S N 1.120 116.810 115.700 -0.016 0.000 2.436 29 S HA 0.088 4.545 4.470 -0.021 0.000 0.228 29 S C 1.858 176.456 174.600 -0.005 0.000 1.014 29 S CA 0.960 59.160 58.200 -0.001 0.000 0.950 29 S CB -0.303 62.908 63.200 0.019 0.000 0.784 29 S HN 0.662 nan 8.310 nan 0.000 0.504 30 K N 0.410 120.805 120.400 -0.009 0.000 2.166 30 K HA 0.086 4.393 4.320 -0.021 0.000 0.201 30 K C 1.588 178.181 176.600 -0.012 0.000 1.052 30 K CA 0.860 57.141 56.287 -0.010 0.000 0.969 30 K CB -0.075 32.417 32.500 -0.013 0.000 0.761 30 K HN 0.221 nan 8.250 nan 0.000 0.459 31 N N 1.345 120.035 118.700 -0.017 0.000 2.188 31 N HA -0.154 4.573 4.740 -0.021 0.000 0.184 31 N C 1.644 177.146 175.510 -0.012 0.000 1.018 31 N CA 0.698 53.738 53.050 -0.017 0.000 0.858 31 N CB -0.247 38.224 38.487 -0.027 0.000 0.989 31 N HN 0.112 nan 8.380 nan 0.000 0.426 32 L N 1.666 122.882 121.223 -0.012 0.000 2.012 32 L HA -0.045 4.282 4.340 -0.021 0.000 0.210 32 L C -0.954 175.915 176.870 -0.001 0.000 1.073 32 L CA 1.881 56.716 54.840 -0.007 0.000 0.748 32 L CB -1.456 40.599 42.059 -0.008 0.000 0.891 32 L HN 0.116 nan 8.230 nan 0.000 0.431 33 P HA -0.052 nan 4.420 nan 0.000 0.229 33 P C 1.630 178.931 177.300 0.002 0.000 1.160 33 P CA 1.124 64.225 63.100 0.001 0.000 0.777 33 P CB 0.024 31.725 31.700 0.001 0.000 0.814 34 L N -2.047 119.175 121.223 -0.000 0.000 2.592 34 L HA 0.287 4.614 4.340 -0.021 0.000 0.227 34 L C 1.200 178.071 176.870 0.002 0.000 1.127 34 L CA 0.475 55.316 54.840 0.000 0.000 0.884 34 L CB -0.866 41.192 42.059 -0.002 0.000 1.065 34 L HN 0.080 nan 8.230 nan 0.000 0.457 35 G N 1.507 110.308 108.800 0.002 0.000 2.198 35 G HA2 -0.273 3.674 3.960 -0.021 0.000 0.257 35 G HA3 -0.273 3.674 3.960 -0.021 0.000 0.257 35 G C -0.024 174.876 174.900 -0.000 0.000 1.042 35 G CA -0.121 44.982 45.100 0.004 0.000 0.791 35 G HN 0.319 nan 8.290 nan 0.000 0.502 36 I N 1.571 122.138 120.570 -0.005 0.000 2.339 36 I HA 0.556 4.713 4.170 -0.021 0.000 0.290 36 I C 0.814 176.921 176.117 -0.017 0.000 0.994 36 I CA -0.211 61.082 61.300 -0.011 0.000 1.191 36 I CB 1.752 39.744 38.000 -0.013 0.000 1.343 36 I HN 0.296 nan 8.210 nan 0.000 0.458 37 T N 1.790 116.336 114.554 -0.014 0.000 2.910 37 T HA 0.986 5.323 4.350 -0.021 0.000 0.287 37 T C -0.059 174.624 174.700 -0.029 0.000 1.050 37 T CA -0.567 61.524 62.100 -0.015 0.000 1.011 37 T CB 2.368 71.241 68.868 0.009 0.000 1.195 37 T HN 0.995 nan 8.240 nan 0.000 0.540 38 G N -0.396 108.345 108.800 -0.099 0.000 2.339 38 G HA2 0.402 4.349 3.960 -0.021 0.000 0.275 38 G HA3 0.402 4.349 3.960 -0.021 0.000 0.275 38 G C -2.112 172.404 174.900 -0.639 0.000 1.323 38 G CA -0.412 44.489 45.100 -0.331 0.000 0.927 38 G HN 1.073 nan 8.290 nan 0.000 0.486 39 I N -0.589 119.565 120.570 -0.694 0.000 2.802 39 I HA 0.723 4.880 4.170 -0.021 0.000 0.298 39 I C -1.628 174.343 176.117 -0.243 0.000 1.176 39 I CA -1.166 59.819 61.300 -0.525 0.000 1.025 39 I CB 2.102 39.650 38.000 -0.754 0.000 1.243 39 I HN 0.696 nan 8.210 nan 0.000 0.424 40 L N 7.317 128.473 121.223 -0.112 0.000 2.356 40 L HA 0.626 4.953 4.340 -0.021 0.000 0.277 40 L C -1.750 175.192 176.870 0.119 0.000 0.996 40 L CA -0.347 54.491 54.840 -0.003 0.000 0.822 40 L CB 1.488 43.551 42.059 0.007 0.000 1.256 40 L HN 0.428 nan 8.230 nan 0.000 0.413 41 L N 5.551 126.881 121.223 0.179 0.000 2.317 41 L HA 0.589 4.917 4.340 -0.021 0.000 0.281 41 L C -1.081 176.047 176.870 0.430 0.000 1.024 41 L CA -0.054 54.935 54.840 0.248 0.000 0.810 41 L CB 1.505 43.658 42.059 0.157 0.000 1.240 41 L HN 0.562 nan 8.230 nan 0.000 0.427 42 F N 3.050 123.135 119.950 0.226 0.000 2.585 42 F HA 0.369 4.882 4.527 -0.023 0.000 0.319 42 F C 0.221 176.083 175.800 0.103 0.000 1.165 42 F CA -0.976 57.085 58.000 0.102 0.000 0.949 42 F CB 1.312 40.315 39.000 0.005 0.000 1.218 42 F HN 0.604 nan 8.300 nan 0.000 0.453 43 N N 2.925 121.338 118.700 -0.479 0.000 2.214 43 N HA 0.326 5.054 4.740 -0.021 0.000 0.214 43 N C 1.055 176.153 175.510 -0.687 0.000 1.132 43 N CA 0.355 53.134 53.050 -0.453 0.000 0.856 43 N CB 0.793 39.091 38.487 -0.315 0.000 1.020 43 N HN 0.996 nan 8.380 nan 0.000 0.509 44 G N -0.391 107.528 108.800 -1.468 0.000 2.234 44 G HA2 -0.271 3.676 3.960 -0.021 0.000 0.235 44 G HA3 -0.271 3.676 3.960 -0.021 0.000 0.235 44 G C 0.296 174.855 174.900 -0.567 0.000 0.997 44 G CA 0.438 44.972 45.100 -0.943 0.000 0.623 44 G HN 0.417 nan 8.290 nan 0.000 0.514 45 L N -0.719 120.185 121.223 -0.532 0.000 3.195 45 L HA 0.563 4.890 4.340 -0.021 0.000 0.290 45 L C 0.467 177.319 176.870 -0.032 0.000 1.092 45 L CA 0.906 55.656 54.840 -0.152 0.000 1.094 45 L CB 0.573 42.568 42.059 -0.107 0.000 1.743 45 L HN 0.306 nan 8.230 nan 0.000 0.579 46 Q N -0.620 119.138 119.800 -0.071 0.000 2.394 46 Q HA 0.513 4.841 4.340 -0.021 0.000 0.273 46 Q C -1.661 174.519 176.000 0.300 0.000 1.089 46 Q CA -0.634 55.303 55.803 0.223 0.000 0.812 46 Q CB 2.575 31.551 28.738 0.396 0.000 1.353 46 Q HN -0.032 nan 8.270 nan 0.000 0.438 47 F N 1.162 121.413 119.950 0.502 0.000 2.432 47 F HA 0.590 5.103 4.527 -0.023 0.000 0.329 47 F C -0.618 175.176 175.800 -0.011 0.000 1.076 47 F CA -0.701 57.508 58.000 0.347 0.000 1.018 47 F CB 1.056 40.255 39.000 0.331 0.000 1.201 47 F HN 0.409 nan 8.300 nan 0.000 0.489 48 F N 2.785 122.582 119.950 -0.254 0.000 2.617 48 F HA 0.411 4.926 4.527 -0.020 0.000 0.325 48 F C -1.020 174.481 175.800 -0.499 0.000 1.179 48 F CA -0.318 57.266 58.000 -0.693 0.000 0.965 48 F CB 1.288 39.398 39.000 -1.484 0.000 1.232 48 F HN 0.444 nan 8.300 nan 0.000 0.461 49 Q N 5.185 124.384 119.800 -1.001 0.000 2.337 49 Q HA 0.671 4.998 4.340 -0.021 0.000 0.270 49 Q C -1.888 173.722 176.000 -0.650 0.000 1.043 49 Q CA -0.870 54.513 55.803 -0.701 0.000 0.794 49 Q CB 2.436 30.792 28.738 -0.637 0.000 1.281 49 Q HN 0.563 nan 8.270 nan 0.000 0.446 50 V N 5.382 125.097 119.914 -0.330 0.000 2.394 50 V HA 0.445 4.552 4.120 -0.021 0.000 0.282 50 V C -0.353 175.664 176.094 -0.129 0.000 1.031 50 V CA -0.517 61.678 62.300 -0.175 0.000 0.881 50 V CB 1.261 33.120 31.823 0.060 0.000 0.982 50 V HN 0.711 nan 8.190 nan 0.000 0.451 51 L N 5.105 126.275 121.223 -0.089 0.000 2.362 51 L HA 0.628 4.955 4.340 -0.021 0.000 0.275 51 L C -0.226 176.624 176.870 -0.034 0.000 0.998 51 L CA -0.388 54.419 54.840 -0.055 0.000 0.820 51 L CB 2.058 44.093 42.059 -0.040 0.000 1.270 51 L HN 0.623 nan 8.230 nan 0.000 0.415 52 E N 2.052 122.245 120.200 -0.012 0.000 2.210 52 E HA 0.782 5.119 4.350 -0.021 0.000 0.266 52 E C -0.308 176.281 176.600 -0.018 0.000 0.883 52 E CA -0.642 55.750 56.400 -0.013 0.000 0.761 52 E CB 2.734 32.440 29.700 0.010 0.000 1.156 52 E HN 0.761 nan 8.360 nan 0.000 0.412 53 G N 1.008 109.795 108.800 -0.022 0.000 2.317 53 G HA2 0.149 4.096 3.960 -0.021 0.000 0.293 53 G HA3 0.149 4.096 3.960 -0.021 0.000 0.293 53 G C -0.580 174.316 174.900 -0.008 0.000 1.287 53 G CA -0.527 44.566 45.100 -0.011 0.000 0.850 53 G HN 0.477 nan 8.290 nan 0.000 0.515 54 T N -1.710 112.846 114.554 0.003 0.000 2.898 54 T HA 0.355 4.692 4.350 -0.021 0.000 0.301 54 T C 1.224 175.924 174.700 -0.000 0.000 1.049 54 T CA 0.852 62.961 62.100 0.014 0.000 1.095 54 T CB 1.910 70.790 68.868 0.021 0.000 0.976 54 T HN 0.797 nan 8.240 nan 0.000 0.539 55 E N 0.774 120.980 120.200 0.009 0.000 2.097 55 E HA -0.248 4.090 4.350 -0.021 0.000 0.196 55 E C 1.706 178.300 176.600 -0.010 0.000 1.000 55 E CA 1.671 58.059 56.400 -0.020 0.000 0.804 55 E CB -0.061 29.644 29.700 0.008 0.000 0.740 55 E HN 0.826 nan 8.360 nan 0.000 0.454 56 E N 0.078 120.282 120.200 0.008 0.000 2.106 56 E HA -0.101 4.236 4.350 -0.021 0.000 0.192 56 E C 1.754 178.358 176.600 0.006 0.000 0.984 56 E CA 1.207 57.612 56.400 0.009 0.000 0.806 56 E CB -0.163 29.545 29.700 0.013 0.000 0.750 56 E HN 0.394 nan 8.360 nan 0.000 0.458 57 A N 0.275 123.097 122.820 0.004 0.000 1.970 57 A HA -0.016 4.291 4.320 -0.021 0.000 0.216 57 A C 2.044 179.631 177.584 0.005 0.000 1.170 57 A CA 0.670 52.709 52.037 0.004 0.000 0.645 57 A CB -0.309 18.693 19.000 0.003 0.000 0.816 57 A HN 0.162 nan 8.150 nan 0.000 0.447 58 L N -0.937 120.283 121.223 -0.004 0.000 2.179 58 L HA -0.085 4.242 4.340 -0.021 0.000 0.208 58 L C 2.475 179.362 176.870 0.028 0.000 1.096 58 L CA 1.016 55.852 54.840 -0.006 0.000 0.779 58 L CB -0.540 41.487 42.059 -0.053 0.000 0.922 58 L HN 0.465 nan 8.230 nan 0.000 0.443 59 E N -0.320 119.892 120.200 0.020 0.000 2.110 59 E HA -0.216 4.122 4.350 -0.021 0.000 0.193 59 E C 2.328 178.961 176.600 0.055 0.000 0.988 59 E CA 1.453 57.883 56.400 0.050 0.000 0.804 59 E CB 0.036 29.748 29.700 0.020 0.000 0.745 59 E HN 0.267 nan 8.360 nan 0.000 0.458 60 S N 0.570 116.288 115.700 0.030 0.000 2.383 60 S HA -0.131 4.327 4.470 -0.021 0.000 0.227 60 S C 1.939 176.550 174.600 0.019 0.000 1.026 60 S CA 0.674 58.883 58.200 0.016 0.000 0.981 60 S CB -0.032 63.172 63.200 0.007 0.000 0.818 60 S HN 0.147 nan 8.310 nan 0.000 0.472 61 L N 0.471 121.717 121.223 0.038 0.000 2.095 61 L HA 0.273 4.600 4.340 -0.021 0.000 0.204 61 L C 1.913 178.829 176.870 0.076 0.000 1.080 61 L CA 1.639 56.505 54.840 0.042 0.000 0.759 61 L CB -0.910 41.174 42.059 0.042 0.000 0.914 61 L HN 0.494 nan 8.230 nan 0.000 0.439 62 F N -0.732 119.171 119.950 -0.079 0.000 2.171 62 F HA -0.231 4.291 4.527 -0.008 0.000 0.300 62 F C 2.395 178.119 175.800 -0.126 0.000 1.090 62 F CA 1.299 59.224 58.000 -0.126 0.000 1.293 62 F CB 0.079 39.003 39.000 -0.127 0.000 1.013 62 F HN 0.072 nan 8.300 nan 0.000 0.486 63 S N 0.201 115.836 115.700 -0.109 0.000 2.370 63 S HA -0.232 4.225 4.470 -0.021 0.000 0.226 63 S C 1.703 176.199 174.600 -0.173 0.000 1.033 63 S CA 1.708 59.803 58.200 -0.176 0.000 1.011 63 S CB -0.362 62.792 63.200 -0.077 0.000 0.852 63 S HN 0.514 nan 8.310 nan 0.000 0.457 64 E N 0.351 120.485 120.200 -0.110 0.000 2.152 64 E HA -0.013 4.324 4.350 -0.021 0.000 0.192 64 E C 1.947 178.482 176.600 -0.109 0.000 0.983 64 E CA 0.737 57.083 56.400 -0.089 0.000 0.818 64 E CB -0.152 29.515 29.700 -0.055 0.000 0.758 64 E HN 0.476 nan 8.360 nan 0.000 0.467 65 I N 1.071 121.556 120.570 -0.142 0.000 2.233 65 I HA -0.264 3.893 4.170 -0.021 0.000 0.243 65 I C 2.420 178.457 176.117 -0.134 0.000 1.093 65 I CA 1.062 62.286 61.300 -0.127 0.000 1.380 65 I CB -0.142 37.791 38.000 -0.112 0.000 1.067 65 I HN 0.070 nan 8.210 nan 0.000 0.413 66 Q N -0.329 119.204 119.800 -0.445 0.000 2.181 66 Q HA -0.218 4.109 4.340 -0.021 0.000 0.205 66 Q C 2.193 178.071 176.000 -0.204 0.000 0.980 66 Q CA 1.763 57.288 55.803 -0.464 0.000 0.862 66 Q CB -0.152 28.194 28.738 -0.655 0.000 0.905 66 Q HN 0.317 nan 8.270 nan 0.000 0.429 67 S N 0.134 115.746 115.700 -0.147 0.000 2.558 67 S HA -0.043 4.414 4.470 -0.021 0.000 0.217 67 S C 0.189 174.784 174.600 -0.009 0.000 0.975 67 S CA -0.236 57.921 58.200 -0.072 0.000 0.912 67 S CB 0.114 63.267 63.200 -0.078 0.000 0.776 67 S HN 0.220 nan 8.310 nan 0.000 0.526 68 D N 2.516 122.935 120.400 0.031 0.000 2.371 68 D HA 0.122 4.749 4.640 -0.021 0.000 0.256 68 D C -1.611 174.778 176.300 0.148 0.000 1.193 68 D CA -1.591 52.438 54.000 0.048 0.000 0.881 68 D CB 1.649 42.423 40.800 -0.043 0.000 1.143 68 D HN 0.188 nan 8.370 nan 0.000 0.473 69 P HA -0.019 nan 4.420 nan 0.000 0.237 69 P C 1.007 178.404 177.300 0.161 0.000 1.178 69 P CA 0.337 63.503 63.100 0.110 0.000 0.766 69 P CB 0.366 32.080 31.700 0.023 0.000 0.876 70 R N -0.443 120.141 120.500 0.140 0.000 2.189 70 R HA -0.042 4.286 4.340 -0.021 0.000 0.223 70 R C 1.179 177.718 176.300 0.397 0.000 1.092 70 R CA 0.830 57.027 56.100 0.162 0.000 0.989 70 R CB -0.396 29.895 30.300 -0.015 0.000 0.876 70 R HN 0.588 nan 8.270 nan 0.000 0.457 71 H N -1.935 117.300 119.070 0.275 0.000 2.990 71 H HA 0.554 5.096 4.556 -0.022 0.000 0.343 71 H C -0.834 174.616 175.328 0.203 0.000 1.270 71 H CA -1.538 54.679 56.048 0.281 0.000 1.118 71 H CB 1.521 31.472 29.762 0.314 0.000 1.861 71 H HN -0.122 nan 8.280 nan 0.000 0.544 72 R N -0.565 119.960 120.500 0.043 0.000 2.906 72 R HA 0.301 4.628 4.340 -0.021 0.000 0.258 72 R C -1.210 175.085 176.300 -0.009 0.000 1.156 72 R CA -0.660 55.417 56.100 -0.039 0.000 0.996 72 R CB 0.502 30.754 30.300 -0.081 0.000 1.259 72 R HN 0.710 nan 8.270 nan 0.000 0.462 73 D N -0.008 120.448 120.400 0.092 0.000 2.686 73 D HA -0.113 4.514 4.640 -0.021 0.000 0.235 73 D C -0.482 175.906 176.300 0.147 0.000 1.160 73 D CA 0.764 54.913 54.000 0.249 0.000 0.645 73 D CB -1.176 39.879 40.800 0.426 0.000 1.039 73 D HN 0.292 nan 8.370 nan 0.000 0.423 74 V N 0.953 120.851 119.914 -0.027 0.000 2.421 74 V HA 0.100 4.207 4.120 -0.021 0.000 0.271 74 V C 0.908 176.991 176.094 -0.018 0.000 1.031 74 V CA -0.176 62.086 62.300 -0.064 0.000 1.032 74 V CB 1.468 33.111 31.823 -0.300 0.000 1.009 74 V HN 0.026 nan 8.190 nan 0.000 0.477 75 V N 5.117 125.077 119.914 0.077 0.000 2.378 75 V HA 0.311 4.419 4.120 -0.021 0.000 0.288 75 V C 0.248 176.375 176.094 0.055 0.000 1.016 75 V CA -0.696 61.594 62.300 -0.016 0.000 0.840 75 V CB 1.575 33.370 31.823 -0.046 0.000 0.994 75 V HN 0.921 nan 8.190 nan 0.000 0.431 76 E N 3.669 123.876 120.200 0.011 0.000 2.290 76 E HA 0.287 4.624 4.350 -0.021 0.000 0.277 76 E C 0.053 176.603 176.600 -0.082 0.000 1.035 76 E CA -0.173 56.211 56.400 -0.028 0.000 0.873 76 E CB 0.968 30.630 29.700 -0.063 0.000 1.029 76 E HN 0.665 nan 8.360 nan 0.000 0.419 77 L N 3.961 125.126 121.223 -0.097 0.000 2.547 77 L HA 0.333 4.660 4.340 -0.021 0.000 0.218 77 L C 0.805 177.624 176.870 -0.085 0.000 1.048 77 L CA 0.074 54.866 54.840 -0.080 0.000 0.859 77 L CB 0.374 42.405 42.059 -0.046 0.000 1.128 77 L HN 0.562 nan 8.230 nan 0.000 0.483 78 M N -0.067 119.461 119.600 -0.120 0.000 2.371 78 M HA 0.434 4.901 4.480 -0.021 0.000 0.287 78 M C -1.609 174.593 176.300 -0.163 0.000 1.149 78 M CA -0.448 54.785 55.300 -0.112 0.000 0.929 78 M CB 2.858 35.416 32.600 -0.070 0.000 1.683 78 M HN -0.080 nan 8.290 nan 0.000 0.470 79 R N 3.165 123.570 120.500 -0.158 0.000 2.695 79 R HA 0.389 4.716 4.340 -0.021 0.000 0.288 79 R C -2.238 173.940 176.300 -0.203 0.000 1.344 79 R CA -0.237 55.741 56.100 -0.202 0.000 1.005 79 R CB 1.037 31.203 30.300 -0.223 0.000 1.233 79 R HN 0.808 nan 8.270 nan 0.000 0.442 80 D N 1.507 121.777 120.400 -0.216 0.000 2.599 80 D HA 0.199 4.826 4.640 -0.021 0.000 0.252 80 D C -1.132 175.024 176.300 -0.241 0.000 1.232 80 D CA -0.390 53.478 54.000 -0.221 0.000 0.819 80 D CB 1.142 41.892 40.800 -0.083 0.000 1.401 80 D HN 0.190 nan 8.370 nan 0.000 0.429 81 Y N 0.415 120.691 120.300 -0.040 0.000 2.397 81 Y HA 0.369 4.900 4.550 -0.031 0.000 0.335 81 Y C 1.115 176.986 175.900 -0.047 0.000 1.213 81 Y CA 0.354 58.431 58.100 -0.038 0.000 1.391 81 Y CB 0.941 39.387 38.460 -0.025 0.000 1.293 81 Y HN 0.012 nan 8.280 nan 0.000 0.557 82 S N 0.407 116.171 115.700 0.106 0.000 2.599 82 S HA 0.746 5.204 4.470 -0.021 0.000 0.287 82 S C 0.259 174.868 174.600 0.015 0.000 1.105 82 S CA -0.112 58.084 58.200 -0.007 0.000 0.899 82 S CB 1.399 64.539 63.200 -0.100 0.000 1.100 82 S HN 0.772 nan 8.310 nan 0.000 0.482 83 A N 1.755 124.573 122.820 -0.004 0.000 2.140 83 A HA 0.486 4.793 4.320 -0.021 0.000 0.209 83 A C -0.168 177.523 177.584 0.178 0.000 1.181 83 A CA 0.412 52.511 52.037 0.102 0.000 0.824 83 A CB -0.140 18.964 19.000 0.174 0.000 0.879 83 A HN 1.157 nan 8.150 nan 0.000 0.480 84 Y N -2.756 117.550 120.300 0.009 0.000 2.581 84 Y HA 0.721 5.263 4.550 -0.013 0.000 0.337 84 Y C -0.668 175.206 175.900 -0.043 0.000 1.108 84 Y CA -1.748 56.348 58.100 -0.006 0.000 1.033 84 Y CB 0.659 39.118 38.460 -0.002 0.000 1.318 84 Y HN -0.054 nan 8.280 nan 0.000 0.459 85 R N 1.710 122.234 120.500 0.040 0.000 2.389 85 R HA 0.317 4.645 4.340 -0.021 0.000 0.295 85 R C 0.242 176.411 176.300 -0.218 0.000 1.075 85 R CA -0.617 55.404 56.100 -0.133 0.000 1.005 85 R CB 0.941 31.159 30.300 -0.137 0.000 0.987 85 R HN 0.767 nan 8.270 nan 0.000 0.452 86 R N 1.407 121.653 120.500 -0.422 0.000 2.161 86 R HA 0.109 4.436 4.340 -0.021 0.000 0.213 86 R C -0.215 175.520 176.300 -0.942 0.000 1.055 86 R CA 0.931 56.597 56.100 -0.724 0.000 0.996 86 R CB 0.271 29.965 30.300 -1.010 0.000 0.901 86 R HN 0.354 nan 8.270 nan 0.000 0.456 87 F N 0.193 119.891 119.950 -0.419 0.000 2.450 87 F HA 0.409 4.921 4.527 -0.026 0.000 0.332 87 F C 0.512 175.985 175.800 -0.545 0.000 1.093 87 F CA -0.804 56.996 58.000 -0.333 0.000 1.003 87 F CB 1.241 40.156 39.000 -0.141 0.000 1.151 87 F HN -0.049 nan 8.300 nan 0.000 0.474 88 H N 0.594 119.783 119.070 0.197 0.000 2.821 88 H HA 0.754 5.298 4.556 -0.019 0.000 0.373 88 H C -0.035 175.326 175.328 0.056 0.000 1.165 88 H CA -1.159 54.950 56.048 0.102 0.000 1.154 88 H CB 2.036 31.845 29.762 0.080 0.000 1.765 88 H HN 0.836 nan 8.280 nan 0.000 0.549 89 G N 0.151 109.027 108.800 0.125 0.000 2.402 89 G HA2 -0.138 3.809 3.960 -0.021 0.000 0.666 89 G HA3 -0.138 3.809 3.960 -0.021 0.000 0.666 89 G C 0.224 175.122 174.900 -0.003 0.000 1.402 89 G CA -0.325 44.782 45.100 0.011 0.000 0.920 89 G HN 0.676 nan 8.290 nan 0.000 0.651 90 T N -1.230 113.310 114.554 -0.024 0.000 3.565 90 T HA 0.561 4.898 4.350 -0.021 0.000 0.248 90 T C 1.146 175.824 174.700 -0.037 0.000 1.033 90 T CA 1.103 63.191 62.100 -0.020 0.000 0.952 90 T CB -0.052 68.806 68.868 -0.016 0.000 1.072 90 T HN 2.240 nan 8.240 nan 0.000 0.609 91 G N 0.624 109.393 108.800 -0.051 0.000 2.322 91 G HA2 0.433 4.380 3.960 -0.021 0.000 0.295 91 G HA3 0.433 4.380 3.960 -0.021 0.000 0.295 91 G C -1.373 173.476 174.900 -0.085 0.000 1.369 91 G CA -1.183 43.877 45.100 -0.067 0.000 0.821 91 G HN 0.337 nan 8.290 nan 0.000 0.536 92 M N 1.221 120.764 119.600 -0.096 0.000 2.246 92 M HA 0.466 4.933 4.480 -0.021 0.000 0.350 92 M C 0.649 176.877 176.300 -0.121 0.000 1.406 92 M CA -0.041 55.191 55.300 -0.114 0.000 1.089 92 M CB -0.082 32.456 32.600 -0.104 0.000 1.782 92 M HN 0.449 nan 8.290 nan 0.000 0.457 93 R N 4.909 125.328 120.500 -0.135 0.000 2.457 93 R HA 0.710 5.037 4.340 -0.021 0.000 0.284 93 R C -0.813 175.452 176.300 -0.059 0.000 1.024 93 R CA -0.702 55.342 56.100 -0.093 0.000 1.025 93 R CB 1.262 31.518 30.300 -0.073 0.000 1.063 93 R HN 0.850 nan 8.270 nan 0.000 0.493 94 I N 2.238 122.814 120.570 0.010 0.000 2.619 94 I HA 0.334 4.492 4.170 -0.021 0.000 0.292 94 I C -1.768 174.435 176.117 0.143 0.000 1.100 94 I CA -1.042 60.299 61.300 0.069 0.000 1.043 94 I CB 1.671 39.716 38.000 0.074 0.000 1.239 94 I HN 0.389 nan 8.210 nan 0.000 0.420 95 L N 6.739 128.065 121.223 0.172 0.000 2.376 95 L HA 0.440 4.767 4.340 -0.021 0.000 0.275 95 L C -0.697 176.357 176.870 0.306 0.000 0.987 95 L CA -0.342 54.634 54.840 0.227 0.000 0.828 95 L CB 1.486 43.558 42.059 0.023 0.000 1.249 95 L HN 0.445 nan 8.230 nan 0.000 0.409 96 D N 3.319 123.957 120.400 0.396 0.000 2.393 96 D HA 0.112 4.740 4.640 -0.021 0.000 0.232 96 D C 0.941 177.468 176.300 0.377 0.000 1.192 96 D CA -0.307 53.913 54.000 0.366 0.000 0.882 96 D CB 1.078 42.066 40.800 0.314 0.000 1.038 96 D HN 0.257 nan 8.370 nan 0.000 0.499 97 L N 3.994 125.361 121.223 0.239 0.000 2.265 97 L HA -0.077 4.250 4.340 -0.021 0.000 0.215 97 L C 2.186 179.154 176.870 0.164 0.000 1.117 97 L CA 1.138 56.092 54.840 0.190 0.000 0.782 97 L CB -0.746 41.340 42.059 0.044 0.000 0.914 97 L HN 0.420 nan 8.230 nan 0.000 0.441 98 R N -0.710 119.841 120.500 0.085 0.000 2.148 98 R HA -0.100 4.227 4.340 -0.021 0.000 0.227 98 R C 1.667 177.997 176.300 0.050 0.000 1.103 98 R CA 0.763 56.881 56.100 0.031 0.000 0.983 98 R CB -0.152 30.139 30.300 -0.014 0.000 0.874 98 R HN 0.238 nan 8.270 nan 0.000 0.451 99 L N -0.559 120.710 121.223 0.077 0.000 2.607 99 L HA 0.195 4.522 4.340 -0.021 0.000 0.228 99 L C -0.309 176.446 176.870 -0.193 0.000 1.123 99 L CA 0.243 55.049 54.840 -0.057 0.000 0.890 99 L CB 0.296 42.289 42.059 -0.109 0.000 1.103 99 L HN -0.087 nan 8.230 nan 0.000 0.468 100 F N -0.691 119.272 119.950 0.022 0.000 2.470 100 F HA 0.533 5.048 4.527 -0.019 0.000 0.329 100 F C 0.526 176.329 175.800 0.004 0.000 1.072 100 F CA -0.908 57.104 58.000 0.021 0.000 0.989 100 F CB 1.375 40.393 39.000 0.031 0.000 1.193 100 F HN -0.234 nan 8.300 nan 0.000 0.481 101 E N 0.368 120.677 120.200 0.181 0.000 2.227 101 E HA 0.407 4.744 4.350 -0.021 0.000 0.268 101 E C 0.559 177.213 176.600 0.089 0.000 0.907 101 E CA 0.072 56.530 56.400 0.097 0.000 0.786 101 E CB 1.787 31.515 29.700 0.046 0.000 1.191 101 E HN 0.643 nan 8.360 nan 0.000 0.411 102 T N 3.295 117.877 114.554 0.047 0.000 12.843 102 T HA -0.385 3.952 4.350 -0.021 0.000 0.419 102 T C 0.385 175.100 174.700 0.025 0.000 1.441 102 T CA 3.048 65.165 62.100 0.027 0.000 2.372 102 T CB -1.517 67.363 68.868 0.020 0.000 2.829 102 T HN 0.848 nan 8.240 nan 0.000 0.722 103 D N -0.211 120.216 120.400 0.044 0.000 2.712 103 D HA 0.480 5.108 4.640 -0.021 0.000 0.300 103 D C 1.215 177.551 176.300 0.060 0.000 1.521 103 D CA 0.716 54.736 54.000 0.033 0.000 0.790 103 D CB -0.380 40.434 40.800 0.023 0.000 1.155 103 D HN 0.640 nan 8.370 nan 0.000 0.456 104 G N 0.364 109.238 108.800 0.123 0.000 2.448 104 G HA2 0.031 3.978 3.960 -0.021 0.000 0.218 104 G HA3 0.031 3.978 3.960 -0.021 0.000 0.218 104 G C 1.504 176.467 174.900 0.106 0.000 1.135 104 G CA 0.539 45.770 45.100 0.217 0.000 0.784 104 G HN 0.416 nan 8.290 nan 0.000 0.543 105 A N 0.444 123.174 122.820 -0.150 0.000 1.897 105 A HA 0.150 4.457 4.320 -0.021 0.000 0.215 105 A C 2.246 179.677 177.584 -0.254 0.000 1.181 105 A CA 1.172 52.850 52.037 -0.598 0.000 0.620 105 A CB -0.360 18.351 19.000 -0.483 0.000 0.821 105 A HN 0.317 nan 8.150 nan 0.000 0.443 106 L N 0.160 121.325 121.223 -0.097 0.000 2.201 106 L HA -0.109 4.218 4.340 -0.021 0.000 0.212 106 L C 2.401 179.324 176.870 0.089 0.000 1.105 106 L CA 2.048 56.895 54.840 0.013 0.000 0.775 106 L CB -0.462 41.606 42.059 0.014 0.000 0.913 106 L HN 0.601 nan 8.230 nan 0.000 0.440 107 E N -0.011 120.220 120.200 0.051 0.000 2.051 107 E HA -0.303 4.035 4.350 -0.021 0.000 0.192 107 E C 1.955 178.579 176.600 0.041 0.000 0.991 107 E CA 1.724 58.160 56.400 0.060 0.000 0.799 107 E CB -0.029 29.714 29.700 0.071 0.000 0.748 107 E HN 0.702 nan 8.360 nan 0.000 0.449 108 E N 0.125 120.347 120.200 0.038 0.000 2.107 108 E HA -0.105 4.232 4.350 -0.021 0.000 0.191 108 E C 2.411 179.067 176.600 0.094 0.000 0.982 108 E CA 0.793 57.229 56.400 0.060 0.000 0.809 108 E CB -0.097 29.687 29.700 0.140 0.000 0.756 108 E HN 0.331 nan 8.360 nan 0.000 0.459 109 I N 0.819 121.471 120.570 0.135 0.000 2.179 109 I HA -0.287 3.870 4.170 -0.021 0.000 0.242 109 I C 2.150 178.453 176.117 0.310 0.000 1.088 109 I CA 1.030 62.507 61.300 0.296 0.000 1.357 109 I CB -0.126 38.076 38.000 0.336 0.000 1.051 109 I HN 0.204 nan 8.210 nan 0.000 0.409 110 L N 0.106 121.468 121.223 0.233 0.000 2.551 110 L HA -0.077 4.250 4.340 -0.021 0.000 0.228 110 L C 2.520 179.391 176.870 0.002 0.000 1.153 110 L CA 0.480 55.425 54.840 0.176 0.000 0.851 110 L CB -0.464 41.681 42.059 0.143 0.000 0.959 110 L HN 0.178 nan 8.230 nan 0.000 0.451 111 R N -0.034 120.363 120.500 -0.172 0.000 2.062 111 R HA -0.105 4.222 4.340 -0.021 0.000 0.231 111 R C 1.566 177.574 176.300 -0.485 0.000 1.136 111 R CA 1.650 57.443 56.100 -0.511 0.000 0.948 111 R CB -0.144 29.522 30.300 -1.057 0.000 0.845 111 R HN 0.279 nan 8.270 nan 0.000 0.430 112 F N -0.218 119.814 119.950 0.136 0.000 2.704 112 F HA 0.205 4.718 4.527 -0.023 0.000 0.304 112 F C 0.791 176.683 175.800 0.154 0.000 1.094 112 F CA -0.650 57.430 58.000 0.134 0.000 1.275 112 F CB 0.168 39.262 39.000 0.156 0.000 1.073 112 F HN -0.161 nan 8.300 nan 0.000 0.586 113 S N 0.488 116.322 115.700 0.223 0.000 2.554 113 S HA 0.545 5.002 4.470 -0.021 0.000 0.278 113 S C 0.023 174.532 174.600 -0.152 0.000 1.242 113 S CA -0.473 57.712 58.200 -0.026 0.000 1.051 113 S CB 1.166 64.242 63.200 -0.207 0.000 0.986 113 S HN 0.184 nan 8.310 nan 0.000 0.502 114 T N -0.019 114.374 114.554 -0.269 0.000 2.779 114 T HA 0.631 4.968 4.350 -0.021 0.000 0.280 114 T C -0.602 173.877 174.700 -0.368 0.000 0.987 114 T CA -0.670 61.328 62.100 -0.170 0.000 0.966 114 T CB 0.257 69.164 68.868 0.065 0.000 0.933 114 T HN 0.524 nan 8.240 nan 0.000 0.442 115 F N 1.802 121.762 119.950 0.018 0.000 2.735 115 F HA 0.573 5.084 4.527 -0.027 0.000 0.308 115 F C 1.557 177.378 175.800 0.033 0.000 1.112 115 F CA 0.021 58.053 58.000 0.054 0.000 1.235 115 F CB 0.284 39.224 39.000 -0.101 0.000 1.027 115 F HN 1.286 nan 8.300 nan 0.000 0.528 116 G N 0.367 109.171 108.800 0.007 0.000 2.660 116 G HA2 -0.184 3.764 3.960 -0.021 0.000 0.247 116 G HA3 -0.184 3.764 3.960 -0.021 0.000 0.247 116 G C 0.607 175.464 174.900 -0.071 0.000 1.328 116 G CA -0.441 44.577 45.100 -0.137 0.000 0.884 116 G HN 0.439 nan 8.290 nan 0.000 0.531 117 V N -2.052 117.817 119.914 -0.075 0.000 2.871 117 V HA 0.303 4.410 4.120 -0.021 0.000 0.256 117 V C 1.789 177.865 176.094 -0.031 0.000 1.082 117 V CA 2.374 64.642 62.300 -0.053 0.000 1.105 117 V CB -1.160 30.631 31.823 -0.053 0.000 0.713 117 V HN 1.913 nan 8.190 nan 0.000 0.473 118 T N -1.446 113.097 114.554 -0.017 0.000 2.862 118 T HA 0.475 4.813 4.350 -0.021 0.000 0.276 118 T C -0.130 174.551 174.700 -0.031 0.000 0.974 118 T CA -0.441 61.649 62.100 -0.016 0.000 0.966 118 T CB 1.448 70.313 68.868 -0.004 0.000 1.072 118 T HN 0.303 nan 8.240 nan 0.000 0.538 119 E N 1.622 121.792 120.200 -0.050 0.000 2.442 119 E HA 0.185 4.522 4.350 -0.021 0.000 0.262 119 E C -1.702 174.795 176.600 -0.172 0.000 1.004 119 E CA -1.690 54.651 56.400 -0.097 0.000 0.928 119 E CB 0.655 30.309 29.700 -0.077 0.000 0.937 119 E HN 0.398 nan 8.360 nan 0.000 0.446 120 P HA -0.178 nan 4.420 nan 0.000 0.219 120 P C 1.081 177.971 177.300 -0.683 0.000 1.146 120 P CA 0.548 63.179 63.100 -0.782 0.000 0.808 120 P CB 0.210 31.043 31.700 -1.445 0.000 0.779 121 V N -0.057 119.672 119.914 -0.307 0.000 3.078 121 V HA -0.128 3.979 4.120 -0.021 0.000 0.265 121 V C 1.435 177.535 176.094 0.010 0.000 1.122 121 V CA 1.565 63.875 62.300 0.018 0.000 1.141 121 V CB -1.045 30.811 31.823 0.054 0.000 0.735 121 V HN 0.164 nan 8.190 nan 0.000 0.498 122 N N 0.174 118.850 118.700 -0.040 0.000 2.398 122 N HA 0.017 4.744 4.740 -0.021 0.000 0.188 122 N C 0.285 175.814 175.510 0.031 0.000 1.122 122 N CA 0.256 53.308 53.050 0.004 0.000 0.866 122 N CB 0.146 38.636 38.487 0.005 0.000 0.970 122 N HN 0.506 nan 8.380 nan 0.000 0.462 123 D N 0.575 120.985 120.400 0.015 0.000 2.233 123 D HA 0.115 4.742 4.640 -0.021 0.000 0.240 123 D C 1.022 177.378 176.300 0.094 0.000 1.074 123 D CA -0.367 53.679 54.000 0.078 0.000 0.838 123 D CB 2.042 42.916 40.800 0.123 0.000 1.124 123 D HN -0.054 nan 8.370 nan 0.000 0.475 124 R N 3.880 124.437 120.500 0.097 0.000 2.096 124 R HA -0.129 4.199 4.340 -0.021 0.000 0.235 124 R C 2.178 178.547 176.300 0.115 0.000 1.127 124 R CA 1.231 57.383 56.100 0.087 0.000 0.968 124 R CB -0.050 30.289 30.300 0.065 0.000 0.861 124 R HN 0.539 nan 8.270 nan 0.000 0.440 125 M N -0.261 119.435 119.600 0.161 0.000 2.080 125 M HA -0.204 4.263 4.480 -0.021 0.000 0.260 125 M C 1.825 178.276 176.300 0.251 0.000 1.068 125 M CA 1.806 57.244 55.300 0.231 0.000 1.109 125 M CB -0.243 32.533 32.600 0.293 0.000 1.342 125 M HN 0.278 nan 8.290 nan 0.000 0.405 126 F N 0.965 120.913 119.950 -0.003 0.000 2.171 126 F HA -0.160 4.352 4.527 -0.025 0.000 0.300 126 F C 2.259 177.992 175.800 -0.111 0.000 1.090 126 F CA 1.646 59.521 58.000 -0.209 0.000 1.293 126 F CB -0.269 38.247 39.000 -0.808 0.000 1.013 126 F HN 0.095 nan 8.300 nan 0.000 0.486 127 R N -0.005 120.480 120.500 -0.025 0.000 2.092 127 R HA -0.101 4.227 4.340 -0.021 0.000 0.231 127 R C 2.254 178.505 176.300 -0.081 0.000 1.119 127 R CA 1.560 57.615 56.100 -0.075 0.000 0.970 127 R CB -0.569 29.744 30.300 0.022 0.000 0.864 127 R HN 0.366 nan 8.270 nan 0.000 0.440 128 L N 0.489 121.720 121.223 0.012 0.000 2.109 128 L HA -0.147 4.181 4.340 -0.021 0.000 0.207 128 L C 2.287 179.119 176.870 -0.063 0.000 1.086 128 L CA 0.937 55.830 54.840 0.088 0.000 0.760 128 L CB -0.293 41.915 42.059 0.248 0.000 0.910 128 L HN 0.174 nan 8.230 nan 0.000 0.437 129 L N -0.999 120.148 121.223 -0.127 0.000 2.046 129 L HA -0.195 4.133 4.340 -0.021 0.000 0.208 129 L C 2.692 179.326 176.870 -0.394 0.000 1.077 129 L CA 1.184 55.812 54.840 -0.352 0.000 0.747 129 L CB -0.426 41.559 42.059 -0.123 0.000 0.896 129 L HN 0.167 nan 8.230 nan 0.000 0.432 130 S N -0.191 115.253 115.700 -0.426 0.000 2.382 130 S HA -0.159 4.299 4.470 -0.021 0.000 0.228 130 S C 2.152 176.615 174.600 -0.228 0.000 1.027 130 S CA 1.134 59.105 58.200 -0.382 0.000 0.991 130 S CB -0.324 62.604 63.200 -0.453 0.000 0.823 130 S HN 0.500 nan 8.310 nan 0.000 0.469 131 A N 0.576 123.294 122.820 -0.169 0.000 1.969 131 A HA 0.020 4.327 4.320 -0.021 0.000 0.218 131 A C 1.857 179.392 177.584 -0.083 0.000 1.169 131 A CA 1.012 52.998 52.037 -0.085 0.000 0.635 131 A CB -0.676 18.321 19.000 -0.005 0.000 0.810 131 A HN 0.502 nan 8.150 nan 0.000 0.445 132 F N 0.362 120.117 119.950 -0.325 0.000 2.206 132 F HA -0.022 4.494 4.527 -0.020 0.000 0.298 132 F C 1.857 177.498 175.800 -0.266 0.000 1.090 132 F CA 1.326 59.119 58.000 -0.346 0.000 1.323 132 F CB -0.100 38.427 39.000 -0.789 0.000 1.028 132 F HN 0.157 nan 8.300 nan 0.000 0.492 133 I N 0.042 120.492 120.570 -0.201 0.000 2.202 133 I HA -0.250 3.907 4.170 -0.021 0.000 0.242 133 I C 2.628 178.614 176.117 -0.219 0.000 1.091 133 I CA 1.278 62.454 61.300 -0.206 0.000 1.368 133 I CB -0.822 37.084 38.000 -0.157 0.000 1.058 133 I HN 0.182 nan 8.210 nan 0.000 0.410 134 A N -0.918 121.792 122.820 -0.184 0.000 1.968 134 A HA -0.145 4.162 4.320 -0.021 0.000 0.217 134 A C 0.957 178.448 177.584 -0.156 0.000 1.169 134 A CA 1.596 53.546 52.037 -0.145 0.000 0.638 134 A CB -0.039 18.894 19.000 -0.113 0.000 0.812 134 A HN 0.407 nan 8.150 nan 0.000 0.446 135 D N -2.606 117.682 120.400 -0.187 0.000 3.285 135 D HA 0.290 4.917 4.640 -0.021 0.000 0.273 135 D C 0.909 177.088 176.300 -0.203 0.000 1.295 135 D CA 0.517 54.416 54.000 -0.169 0.000 0.762 135 D CB -0.139 40.600 40.800 -0.101 0.000 1.379 135 D HN 0.066 nan 8.370 nan 0.000 0.612 136 G N -0.275 108.289 108.800 -0.394 0.000 2.464 136 G HA2 -0.016 3.931 3.960 -0.021 0.000 0.217 136 G HA3 -0.016 3.931 3.960 -0.021 0.000 0.217 136 G C 1.328 176.098 174.900 -0.216 0.000 1.138 136 G CA 0.515 45.289 45.100 -0.542 0.000 0.793 136 G HN 0.397 nan 8.290 nan 0.000 0.539 137 G N -0.140 108.543 108.800 -0.194 0.000 3.061 137 G HA2 0.082 4.030 3.960 -0.021 0.000 0.208 137 G HA3 0.082 4.030 3.960 -0.021 0.000 0.208 137 G C 1.407 176.265 174.900 -0.069 0.000 1.175 137 G CA 0.191 45.232 45.100 -0.099 0.000 0.812 137 G HN 0.427 nan 8.290 nan 0.000 0.523 138 R N -0.759 119.705 120.500 -0.061 0.000 2.062 138 R HA 0.014 4.341 4.340 -0.021 0.000 0.229 138 R C 0.766 176.926 176.300 -0.234 0.000 1.128 138 R CA 0.950 56.960 56.100 -0.150 0.000 0.960 138 R CB -0.094 30.131 30.300 -0.126 0.000 0.855 138 R HN 0.398 nan 8.270 nan 0.000 0.432 139 Y N -0.941 119.421 120.300 0.103 0.000 2.708 139 Y HA 0.222 4.764 4.550 -0.013 0.000 0.287 139 Y C -0.194 175.814 175.900 0.179 0.000 1.145 139 Y CA -0.814 57.388 58.100 0.171 0.000 1.249 139 Y CB 0.368 38.982 38.460 0.258 0.000 1.152 139 Y HN 0.112 nan 8.280 nan 0.000 0.532 140 C N 2.176 121.579 119.300 0.172 0.000 2.624 140 C HA 0.287 4.734 4.460 -0.021 0.000 0.397 140 C C 0.581 175.547 174.990 -0.040 0.000 1.331 140 C CA -1.130 57.951 59.018 0.105 0.000 1.716 140 C CB -1.548 26.221 27.740 0.049 0.000 2.452 140 C HN 0.382 nan 8.230 nan 0.000 0.586 141 L N 10.253 131.389 121.223 -0.145 0.000 2.477 141 L HA 0.353 4.680 4.340 -0.021 0.000 0.272 141 L C -1.910 174.836 176.870 -0.207 0.000 1.157 141 L CA -0.694 53.911 54.840 -0.392 0.000 0.889 141 L CB 0.346 41.982 42.059 -0.706 0.000 1.158 141 L HN 0.546 nan 8.230 nan 0.000 0.473 142 P HA 0.074 nan 4.420 nan 0.000 0.269 142 P C 0.208 177.461 177.300 -0.079 0.000 1.215 142 P CA -0.250 62.785 63.100 -0.108 0.000 0.780 142 P CB 0.554 32.194 31.700 -0.100 0.000 0.898 143 E N 2.393 122.569 120.200 -0.040 0.000 2.085 143 E HA -0.149 4.188 4.350 -0.021 0.000 0.194 143 E C -0.745 175.858 176.600 0.005 0.000 0.994 143 E CA 2.028 58.419 56.400 -0.015 0.000 0.801 143 E CB -2.045 27.650 29.700 -0.010 0.000 0.743 143 E HN 0.495 nan 8.360 nan 0.000 0.453 144 P HA -0.059 nan 4.420 nan 0.000 0.223 144 P C 0.988 178.432 177.300 0.240 0.000 1.151 144 P CA 0.860 64.010 63.100 0.083 0.000 0.787 144 P CB 0.000 31.754 31.700 0.089 0.000 0.788 145 L N -1.153 120.133 121.223 0.106 0.000 2.728 145 L HA 0.122 4.449 4.340 -0.021 0.000 0.235 145 L C 0.618 177.515 176.870 0.044 0.000 1.197 145 L CA -0.162 54.708 54.840 0.050 0.000 0.992 145 L CB -0.320 41.623 42.059 -0.193 0.000 1.263 145 L HN -0.077 nan 8.230 nan 0.000 0.484 146 Q N 0.745 120.620 119.800 0.126 0.000 2.293 146 Q HA 0.125 4.452 4.340 -0.021 0.000 0.263 146 Q C -1.543 174.632 176.000 0.291 0.000 1.002 146 Q CA -1.567 54.312 55.803 0.127 0.000 0.910 146 Q CB 1.331 30.117 28.738 0.080 0.000 1.185 146 Q HN 0.001 nan 8.270 nan 0.000 0.401 147 P HA -0.156 nan 4.420 nan 0.000 0.219 147 P C 1.183 178.663 177.300 0.300 0.000 1.146 147 P CA 1.245 64.552 63.100 0.344 0.000 0.808 147 P CB 0.274 32.114 31.700 0.234 0.000 0.779 148 S N -0.504 115.316 115.700 0.199 0.000 2.474 148 S HA -0.068 4.389 4.470 -0.021 0.000 0.235 148 S C 1.622 176.273 174.600 0.084 0.000 0.997 148 S CA 0.501 58.782 58.200 0.134 0.000 0.949 148 S CB -0.791 62.477 63.200 0.113 0.000 0.766 148 S HN 0.195 nan 8.310 nan 0.000 0.517 149 R N -0.483 120.043 120.500 0.043 0.000 2.334 149 R HA 0.249 4.576 4.340 -0.021 0.000 0.220 149 R C -0.857 175.232 176.300 -0.352 0.000 0.917 149 R CA -0.060 55.934 56.100 -0.176 0.000 1.073 149 R CB 0.017 30.145 30.300 -0.287 0.000 1.056 149 R HN 0.456 nan 8.270 nan 0.000 0.506 150 W N 1.575 122.938 121.300 0.104 0.000 2.781 150 W HA 0.501 5.148 4.660 -0.021 0.000 0.345 150 W C -0.007 176.556 176.519 0.072 0.000 1.085 150 W CA -1.070 56.349 57.345 0.122 0.000 1.198 150 W CB 1.317 30.915 29.460 0.229 0.000 1.423 150 W HN -0.166 nan 8.180 nan 0.000 0.532 151 M N 1.358 121.150 119.600 0.320 0.000 2.618 151 M HA 0.654 5.121 4.480 -0.021 0.000 0.281 151 M C -1.221 175.153 176.300 0.123 0.000 1.267 151 M CA -1.015 54.385 55.300 0.167 0.000 0.845 151 M CB 2.146 34.808 32.600 0.102 0.000 1.732 151 M HN 0.108 nan 8.290 nan 0.000 0.461 152 M N 2.407 122.030 119.600 0.038 0.000 2.318 152 M HA 0.488 4.955 4.480 -0.021 0.000 0.347 152 M C -0.189 176.119 176.300 0.013 0.000 1.175 152 M CA -0.429 54.861 55.300 -0.016 0.000 1.075 152 M CB 1.473 34.017 32.600 -0.094 0.000 1.614 152 M HN 0.835 nan 8.290 nan 0.000 0.456 161 P HA 0.641 nan 4.420 nan 0.000 0.277 161 P C -0.836 176.435 177.300 -0.047 0.000 1.240 161 P CA 0.104 63.187 63.100 -0.029 0.000 0.798 161 P CB 0.753 32.444 31.700 -0.016 0.000 0.979 162 Q N 0.410 120.168 119.800 -0.071 0.000 2.199 162 Q HA 0.337 4.664 4.340 -0.021 0.000 0.232 162 Q C 0.216 176.158 176.000 -0.097 0.000 0.969 162 Q CA -0.316 55.394 55.803 -0.155 0.000 0.925 162 Q CB 0.250 28.879 28.738 -0.181 0.000 1.198 162 Q HN 0.615 nan 8.270 nan 0.000 0.494 163 H N -1.530 117.537 119.070 -0.005 0.000 2.499 163 H HA 0.646 5.189 4.556 -0.021 0.000 0.352 163 H C -0.888 174.436 175.328 -0.007 0.000 1.237 163 H CA -1.030 55.012 56.048 -0.009 0.000 1.343 163 H CB 0.524 30.275 29.762 -0.018 0.000 1.578 163 H HN 0.399 nan 8.280 nan 0.000 0.577 164 L N 1.755 123.099 121.223 0.203 0.000 2.470 164 L HA 0.266 4.594 4.340 -0.021 0.000 0.253 164 L C -2.108 174.797 176.870 0.058 0.000 1.163 164 L CA -1.624 53.287 54.840 0.119 0.000 0.932 164 L CB 2.023 44.123 42.059 0.067 0.000 1.213 164 L HN 0.563 nan 8.230 nan 0.000 0.485 165 P HA -0.046 nan 4.420 nan 0.000 0.225 165 P C 1.585 178.872 177.300 -0.022 0.000 1.156 165 P CA 0.623 63.710 63.100 -0.022 0.000 0.787 165 P CB 0.402 32.083 31.700 -0.032 0.000 0.802 166 G N -0.596 108.209 108.800 0.007 0.000 2.443 166 G HA2 -0.158 3.789 3.960 -0.021 0.000 0.219 166 G HA3 -0.158 3.789 3.960 -0.021 0.000 0.219 166 G C 0.751 175.645 174.900 -0.011 0.000 1.131 166 G CA 0.201 45.305 45.100 0.007 0.000 0.775 166 G HN 0.315 nan 8.290 nan 0.000 0.547 167 Q N 0.265 120.039 119.800 -0.043 0.000 2.354 167 Q HA 0.155 4.482 4.340 -0.021 0.000 0.244 167 Q C -1.366 174.525 176.000 -0.183 0.000 0.969 167 Q CA -1.654 54.064 55.803 -0.142 0.000 0.885 167 Q CB 1.339 29.930 28.738 -0.244 0.000 1.241 167 Q HN 0.091 nan 8.270 nan 0.000 0.461 168 P HA -0.077 nan 4.420 nan 0.000 0.223 168 P C 0.106 177.337 177.300 -0.115 0.000 1.151 168 P CA 0.765 63.802 63.100 -0.106 0.000 0.787 168 P CB 0.167 31.881 31.700 0.023 0.000 0.788 169 C N -1.515 117.595 119.300 -0.317 0.000 3.239 169 C HA 0.743 5.190 4.460 -0.021 0.000 0.329 169 C C -0.838 173.946 174.990 -0.344 0.000 1.252 169 C CA -0.927 57.918 59.018 -0.289 0.000 1.323 169 C CB 1.878 29.457 27.740 -0.268 0.000 1.663 169 C HN 0.328 nan 8.230 nan 0.000 0.487 170 Q N 0.802 120.423 119.800 -0.299 0.000 2.587 170 Q HA 0.861 5.189 4.340 -0.021 0.000 0.293 170 Q C -1.856 173.959 176.000 -0.308 0.000 1.083 170 Q CA -0.578 55.135 55.803 -0.149 0.000 0.792 170 Q CB 2.201 30.906 28.738 -0.055 0.000 1.484 170 Q HN 0.698 nan 8.270 nan 0.000 0.446 171 F N -0.045 119.903 119.950 -0.003 0.000 2.556 171 F HA 0.694 5.208 4.527 -0.022 0.000 0.314 171 F C -0.497 175.317 175.800 0.024 0.000 1.106 171 F CA -0.729 57.279 58.000 0.013 0.000 0.911 171 F CB 2.449 41.459 39.000 0.016 0.000 1.190 171 F HN 0.783 nan 8.300 nan 0.000 0.448 172 A N 3.326 126.263 122.820 0.195 0.000 2.306 172 A HA 0.810 5.117 4.320 -0.021 0.000 0.314 172 A C -1.447 176.247 177.584 0.183 0.000 1.164 172 A CA -0.504 51.622 52.037 0.149 0.000 0.822 172 A CB 0.790 19.854 19.000 0.106 0.000 1.130 172 A HN 0.612 nan 8.150 nan 0.000 0.496 173 L N 1.504 122.812 121.223 0.142 0.000 2.313 173 L HA 0.471 4.798 4.340 -0.021 0.000 0.283 173 L C 0.168 177.167 176.870 0.215 0.000 1.013 173 L CA 0.289 55.228 54.840 0.165 0.000 0.816 173 L CB 1.625 43.715 42.059 0.051 0.000 1.236 173 L HN 0.842 nan 8.230 nan 0.000 0.419 174 Q N 2.226 122.180 119.800 0.257 0.000 2.333 174 Q HA 0.789 5.116 4.340 -0.021 0.000 0.267 174 Q C -0.931 175.208 176.000 0.233 0.000 1.012 174 Q CA -0.825 55.120 55.803 0.237 0.000 0.824 174 Q CB 2.064 30.918 28.738 0.193 0.000 1.290 174 Q HN 0.774 nan 8.270 nan 0.000 0.449 175 A N 4.652 127.563 122.820 0.152 0.000 2.354 175 A HA 0.435 4.742 4.320 -0.021 0.000 0.269 175 A C -0.248 177.270 177.584 -0.111 0.000 1.109 175 A CA -0.446 51.513 52.037 -0.129 0.000 0.800 175 A CB 0.368 19.235 19.000 -0.222 0.000 1.045 175 A HN 0.711 nan 8.150 nan 0.000 0.489 176 I N 3.495 123.954 120.570 -0.184 0.000 2.342 176 I HA 0.350 4.507 4.170 -0.021 0.000 0.291 176 I C 0.198 176.238 176.117 -0.129 0.000 1.010 176 I CA -0.158 61.080 61.300 -0.104 0.000 1.308 176 I CB 0.740 38.697 38.000 -0.071 0.000 1.400 176 I HN 0.499 nan 8.210 nan 0.000 0.488 177 V N 2.853 122.708 119.914 -0.099 0.000 2.815 177 V HA 0.587 4.694 4.120 -0.021 0.000 0.314 177 V C -0.319 175.810 176.094 0.058 0.000 1.064 177 V CA -0.785 61.490 62.300 -0.041 0.000 0.952 177 V CB 2.337 34.052 31.823 -0.181 0.000 1.020 177 V HN 0.848 nan 8.190 nan 0.000 0.439 178 E N 3.387 123.680 120.200 0.155 0.000 2.256 178 E HA 0.440 4.777 4.350 -0.021 0.000 0.243 178 E C -2.201 174.499 176.600 0.167 0.000 0.925 178 E CA -1.998 54.500 56.400 0.164 0.000 0.748 178 E CB 2.066 31.819 29.700 0.089 0.000 1.206 178 E HN 0.615 nan 8.360 nan 0.000 0.428 179 P HA -0.120 nan 4.420 nan 0.000 0.220 179 P C 0.889 178.238 177.300 0.082 0.000 1.148 179 P CA 0.924 64.142 63.100 0.197 0.000 0.803 179 P CB 0.279 32.070 31.700 0.152 0.000 0.782 180 A N -0.066 122.841 122.820 0.145 0.000 2.015 180 A HA -0.134 4.173 4.320 -0.021 0.000 0.219 180 A C 1.838 179.426 177.584 0.006 0.000 1.163 180 A CA 1.409 53.508 52.037 0.103 0.000 0.646 180 A CB -0.651 18.421 19.000 0.119 0.000 0.806 180 A HN 0.170 nan 8.150 nan 0.000 0.448 181 K N -1.138 119.232 120.400 -0.051 0.000 2.413 181 K HA 0.179 4.486 4.320 -0.021 0.000 0.204 181 K C -0.514 175.932 176.600 -0.257 0.000 1.041 181 K CA -0.214 56.011 56.287 -0.104 0.000 1.082 181 K CB 0.492 32.962 32.500 -0.050 0.000 0.871 181 K HN 0.342 nan 8.250 nan 0.000 0.535 182 K N 1.677 121.784 120.400 -0.488 0.000 3.177 182 K HA -0.224 4.083 4.320 -0.021 0.000 0.266 182 K C -0.402 175.724 176.600 -0.791 0.000 0.937 182 K CA 0.565 56.124 56.287 -1.214 0.000 0.702 182 K CB -0.934 30.876 32.500 -1.149 0.000 1.365 182 K HN 0.224 nan 8.250 nan 0.000 0.466 183 R N 0.669 120.996 120.500 -0.289 0.000 2.561 183 R HA 0.333 4.660 4.340 -0.021 0.000 0.297 183 R C -0.692 175.733 176.300 0.209 0.000 0.969 183 R CA -0.730 55.385 56.100 0.025 0.000 0.879 183 R CB 1.510 31.817 30.300 0.012 0.000 1.178 183 R HN -0.000 nan 8.270 nan 0.000 0.445 184 V N 3.504 123.534 119.914 0.193 0.000 2.470 184 V HA 0.020 4.128 4.120 -0.021 0.000 0.276 184 V C 1.239 177.335 176.094 0.003 0.000 1.040 184 V CA 0.317 62.617 62.300 0.001 0.000 1.008 184 V CB 1.278 32.953 31.823 -0.246 0.000 0.990 184 V HN 0.944 nan 8.190 nan 0.000 0.477 185 S N 3.496 119.167 115.700 -0.049 0.000 2.356 185 S HA 0.067 4.525 4.470 -0.021 0.000 0.219 185 S C 0.840 175.442 174.600 0.004 0.000 1.036 185 S CA 0.831 59.040 58.200 0.014 0.000 0.965 185 S CB 0.187 63.382 63.200 -0.009 0.000 0.864 185 S HN 1.040 nan 8.310 nan 0.000 0.471 186 S N -1.267 114.325 115.700 -0.180 0.000 2.672 186 S HA 0.697 5.154 4.470 -0.021 0.000 0.271 186 S C -1.538 172.803 174.600 -0.433 0.000 1.171 186 S CA -0.935 57.169 58.200 -0.160 0.000 0.817 186 S CB 0.807 64.012 63.200 0.008 0.000 1.150 186 S HN 0.208 nan 8.310 nan 0.000 0.478 187 F N 0.717 120.706 119.950 0.064 0.000 2.520 187 F HA 0.606 5.120 4.527 -0.021 0.000 0.322 187 F C 0.247 176.090 175.800 0.072 0.000 1.103 187 F CA -0.474 57.558 58.000 0.053 0.000 0.926 187 F CB 2.039 41.064 39.000 0.042 0.000 1.154 187 F HN 0.763 nan 8.300 nan 0.000 0.453 188 E N 2.070 122.424 120.200 0.257 0.000 2.151 188 E HA 0.668 5.005 4.350 -0.021 0.000 0.275 188 E C -1.151 175.575 176.600 0.209 0.000 0.936 188 E CA -0.849 55.669 56.400 0.196 0.000 0.777 188 E CB 1.488 31.280 29.700 0.154 0.000 1.108 188 E HN 0.736 nan 8.360 nan 0.000 0.401 189 A N 5.544 128.473 122.820 0.182 0.000 2.320 189 A HA 0.435 4.742 4.320 -0.021 0.000 0.287 189 A C -0.685 177.111 177.584 0.354 0.000 1.181 189 A CA -0.388 51.782 52.037 0.223 0.000 0.831 189 A CB 0.133 19.131 19.000 -0.003 0.000 1.102 189 A HN 0.645 nan 8.150 nan 0.000 0.513 190 L N 3.649 125.104 121.223 0.388 0.000 2.333 190 L HA 0.450 4.777 4.340 -0.021 0.000 0.280 190 L C 0.090 177.036 176.870 0.126 0.000 1.004 190 L CA -0.425 54.578 54.840 0.272 0.000 0.820 190 L CB 1.660 43.825 42.059 0.177 0.000 1.247 190 L HN 0.710 nan 8.230 nan 0.000 0.416 191 I N 3.843 124.377 120.570 -0.061 0.000 2.692 191 I HA 0.176 4.333 4.170 -0.021 0.000 0.284 191 I C -0.257 175.659 176.117 -0.334 0.000 1.159 191 I CA 0.042 60.992 61.300 -0.585 0.000 1.423 191 I CB 0.076 37.809 38.000 -0.445 0.000 1.380 191 I HN 0.628 nan 8.210 nan 0.000 0.580 192 R N 4.719 124.966 120.500 -0.421 0.000 2.771 192 R HA 0.340 4.667 4.340 -0.021 0.000 0.274 192 R C -0.700 175.463 176.300 -0.228 0.000 0.987 192 R CA -0.716 55.247 56.100 -0.228 0.000 0.908 192 R CB 1.874 32.083 30.300 -0.151 0.000 1.213 192 R HN 0.750 nan 8.270 nan 0.000 0.468 193 S N 0.873 116.475 115.700 -0.163 0.000 2.614 193 S HA 0.230 4.687 4.470 -0.021 0.000 0.265 193 S C -1.679 172.835 174.600 -0.143 0.000 1.303 193 S CA -0.856 57.252 58.200 -0.153 0.000 1.000 193 S CB 1.077 64.198 63.200 -0.131 0.000 0.935 193 S HN 0.276 nan 8.310 nan 0.000 0.551 194 P HA -0.071 nan 4.420 nan 0.000 0.220 194 P C 1.018 178.232 177.300 -0.144 0.000 1.144 194 P CA 1.484 64.509 63.100 -0.125 0.000 0.800 194 P CB -0.347 31.288 31.700 -0.108 0.000 0.772 195 T N -5.943 108.526 114.554 -0.142 0.000 3.145 195 T HA 0.441 4.778 4.350 -0.021 0.000 0.255 195 T C 1.339 175.946 174.700 -0.156 0.000 1.039 195 T CA 0.182 62.184 62.100 -0.163 0.000 0.928 195 T CB -0.472 68.321 68.868 -0.124 0.000 1.029 195 T HN 0.213 nan 8.240 nan 0.000 0.554 196 G N 0.634 109.353 108.800 -0.134 0.000 2.136 196 G HA2 -0.079 3.869 3.960 -0.021 0.000 0.242 196 G HA3 -0.079 3.869 3.960 -0.021 0.000 0.242 196 G C 0.437 175.294 174.900 -0.073 0.000 0.989 196 G CA -0.334 44.709 45.100 -0.096 0.000 0.682 196 G HN 0.988 nan 8.290 nan 0.000 0.522 197 G N 0.045 108.796 108.800 -0.081 0.000 2.616 197 G HA2 0.643 4.591 3.960 -0.021 0.000 0.268 197 G HA3 0.643 4.591 3.960 -0.021 0.000 0.268 197 G C 0.796 175.666 174.900 -0.049 0.000 1.213 197 G CA 0.828 45.892 45.100 -0.060 0.000 0.926 197 G HN 1.634 nan 8.290 nan 0.000 0.523 198 S N 0.368 116.055 115.700 -0.023 0.000 2.600 198 S HA 0.232 4.689 4.470 -0.021 0.000 0.265 198 S C -1.526 173.079 174.600 0.009 0.000 1.325 198 S CA -0.738 57.464 58.200 0.003 0.000 1.002 198 S CB 1.523 64.737 63.200 0.024 0.000 0.921 198 S HN 0.247 nan 8.310 nan 0.000 0.554 199 P HA -0.097 nan 4.420 nan 0.000 0.217 199 P C 1.507 178.937 177.300 0.217 0.000 1.148 199 P CA 0.687 63.870 63.100 0.140 0.000 0.828 199 P CB -0.176 31.640 31.700 0.192 0.000 0.783 200 V N 0.105 120.095 119.914 0.127 0.000 2.261 200 V HA -0.257 3.850 4.120 -0.021 0.000 0.246 200 V C 2.300 178.435 176.094 0.068 0.000 1.047 200 V CA 1.896 64.256 62.300 0.100 0.000 1.015 200 V CB -1.147 30.706 31.823 0.050 0.000 0.642 200 V HN 0.185 nan 8.190 nan 0.000 0.446 201 E N -0.625 119.588 120.200 0.021 0.000 2.110 201 E HA -0.287 4.050 4.350 -0.021 0.000 0.193 201 E C 2.079 178.642 176.600 -0.062 0.000 0.988 201 E CA 1.721 58.108 56.400 -0.023 0.000 0.804 201 E CB -0.225 29.452 29.700 -0.039 0.000 0.745 201 E HN 0.518 nan 8.360 nan 0.000 0.458 202 M N -0.024 119.525 119.600 -0.084 0.000 2.067 202 M HA -0.142 4.325 4.480 -0.021 0.000 0.260 202 M C 1.599 177.723 176.300 -0.293 0.000 1.069 202 M CA 1.682 56.854 55.300 -0.213 0.000 1.117 202 M CB -0.231 32.208 32.600 -0.268 0.000 1.334 202 M HN 0.010 nan 8.290 nan 0.000 0.407 203 F N 0.118 120.011 119.950 -0.095 0.000 2.365 203 F HA 0.086 4.600 4.527 -0.021 0.000 0.300 203 F C 2.336 178.051 175.800 -0.142 0.000 1.090 203 F CA 1.021 58.949 58.000 -0.120 0.000 1.408 203 F CB -1.011 37.959 39.000 -0.050 0.000 1.060 203 F HN 0.281 nan 8.300 nan 0.000 0.534 204 A N -0.256 122.587 122.820 0.038 0.000 2.014 204 A HA 0.066 4.373 4.320 -0.021 0.000 0.218 204 A C 2.331 179.870 177.584 -0.074 0.000 1.163 204 A CA 1.338 53.365 52.037 -0.017 0.000 0.652 204 A CB -0.950 18.040 19.000 -0.016 0.000 0.808 204 A HN 0.253 nan 8.150 nan 0.000 0.449 205 A N -0.759 121.983 122.820 -0.131 0.000 2.119 205 A HA 0.287 4.594 4.320 -0.021 0.000 0.216 205 A C 0.789 178.243 177.584 -0.217 0.000 1.152 205 A CA 0.292 52.229 52.037 -0.167 0.000 0.708 205 A CB -0.165 18.719 19.000 -0.194 0.000 0.805 205 A HN 0.337 nan 8.150 nan 0.000 0.460 206 I N 0.523 120.932 120.570 -0.269 0.000 2.396 206 I HA 0.389 4.546 4.170 -0.021 0.000 0.292 206 I C 0.894 176.926 176.117 -0.141 0.000 0.999 206 I CA -0.904 60.220 61.300 -0.293 0.000 1.310 206 I CB 0.537 38.259 38.000 -0.464 0.000 1.404 206 I HN 0.200 nan 8.210 nan 0.000 0.496 207 A N 4.507 127.260 122.820 -0.111 0.000 2.498 207 A HA 0.392 4.700 4.320 -0.021 0.000 0.239 207 A C 1.364 178.916 177.584 -0.054 0.000 1.068 207 A CA 0.391 52.388 52.037 -0.067 0.000 0.766 207 A CB 0.255 19.225 19.000 -0.050 0.000 1.003 207 A HN 0.971 nan 8.150 nan 0.000 0.497 208 A N 1.634 124.423 122.820 -0.053 0.000 1.978 208 A HA -0.142 4.165 4.320 -0.021 0.000 0.220 208 A C 1.601 179.139 177.584 -0.076 0.000 1.170 208 A CA 1.950 53.944 52.037 -0.071 0.000 0.636 208 A CB -0.481 18.480 19.000 -0.067 0.000 0.810 208 A HN 0.902 nan 8.150 nan 0.000 0.448 209 E N -0.452 119.724 120.200 -0.038 0.000 2.482 209 E HA -0.043 4.294 4.350 -0.021 0.000 0.196 209 E C 0.303 176.915 176.600 0.019 0.000 1.047 209 E CA 0.661 57.054 56.400 -0.012 0.000 0.869 209 E CB 0.130 29.828 29.700 -0.004 0.000 0.836 209 E HN 0.516 nan 8.360 nan 0.000 0.520 210 D N -0.467 119.943 120.400 0.017 0.000 2.469 210 D HA 0.104 4.731 4.640 -0.021 0.000 0.213 210 D C 1.334 177.708 176.300 0.122 0.000 1.135 210 D CA 0.008 54.047 54.000 0.065 0.000 0.834 210 D CB 0.345 41.169 40.800 0.041 0.000 1.009 210 D HN 0.030 nan 8.370 nan 0.000 0.507 211 R N -0.118 120.420 120.500 0.065 0.000 2.092 211 R HA -0.093 4.234 4.340 -0.021 0.000 0.231 211 R C 1.682 178.112 176.300 0.217 0.000 1.119 211 R CA 0.976 57.170 56.100 0.156 0.000 0.970 211 R CB -0.095 30.207 30.300 0.004 0.000 0.864 211 R HN 0.164 nan 8.270 nan 0.000 0.440 212 Y N 0.493 120.883 120.300 0.150 0.000 2.145 212 Y HA -0.170 4.367 4.550 -0.022 0.000 0.286 212 Y C 2.518 178.494 175.900 0.127 0.000 1.145 212 Y CA 1.199 59.371 58.100 0.121 0.000 1.148 212 Y CB -0.400 38.115 38.460 0.091 0.000 0.981 212 Y HN -0.025 nan 8.280 nan 0.000 0.507 213 R N -0.626 120.045 120.500 0.284 0.000 2.075 213 R HA -0.191 4.136 4.340 -0.021 0.000 0.232 213 R C 2.265 178.647 176.300 0.137 0.000 1.126 213 R CA 1.445 57.642 56.100 0.163 0.000 0.963 213 R CB -0.685 29.695 30.300 0.134 0.000 0.858 213 R HN 0.350 nan 8.270 nan 0.000 0.435 214 F N 1.710 121.712 119.950 0.086 0.000 2.134 214 F HA -0.232 4.282 4.527 -0.022 0.000 0.299 214 F C 1.996 177.863 175.800 0.111 0.000 1.097 214 F CA 2.046 60.086 58.000 0.066 0.000 1.264 214 F CB -0.290 38.730 39.000 0.033 0.000 1.001 214 F HN 0.105 nan 8.300 nan 0.000 0.479 215 D N 0.353 120.952 120.400 0.333 0.000 2.123 215 D HA -0.215 4.413 4.640 -0.021 0.000 0.196 215 D C 2.113 178.466 176.300 0.089 0.000 0.992 215 D CA 1.447 55.641 54.000 0.323 0.000 0.833 215 D CB -0.335 40.728 40.800 0.440 0.000 0.954 215 D HN 0.362 nan 8.370 nan 0.000 0.455 216 L N 0.600 121.830 121.223 0.010 0.000 2.072 216 L HA 0.006 4.334 4.340 -0.021 0.000 0.205 216 L C 1.995 178.719 176.870 -0.243 0.000 1.079 216 L CA 1.615 56.385 54.840 -0.118 0.000 0.752 216 L CB -0.310 41.610 42.059 -0.231 0.000 0.906 216 L HN -0.005 nan 8.230 nan 0.000 0.436 217 E N -1.002 118.993 120.200 -0.341 0.000 2.358 217 E HA -0.102 4.235 4.350 -0.021 0.000 0.195 217 E C 2.110 178.698 176.600 -0.020 0.000 1.010 217 E CA 0.851 57.057 56.400 -0.323 0.000 0.856 217 E CB -0.020 29.507 29.700 -0.288 0.000 0.795 217 E HN 0.674 nan 8.360 nan 0.000 0.504 218 S N 1.139 116.735 115.700 -0.173 0.000 2.447 218 S HA -0.085 4.373 4.470 -0.021 0.000 0.233 218 S C 1.736 176.440 174.600 0.175 0.000 1.006 218 S CA 0.568 58.739 58.200 -0.048 0.000 0.957 218 S CB -0.017 62.976 63.200 -0.345 0.000 0.773 218 S HN 0.019 nan 8.310 nan 0.000 0.507 219 K N 1.919 122.303 120.400 -0.027 0.000 2.283 219 K HA 0.221 4.529 4.320 -0.021 0.000 0.202 219 K C 2.247 178.467 176.600 -0.634 0.000 1.048 219 K CA 1.037 57.057 56.287 -0.444 0.000 0.948 219 K CB -1.061 31.172 32.500 -0.445 0.000 0.742 219 K HN 0.543 nan 8.250 nan 0.000 0.458 220 A N 0.203 122.952 122.820 -0.118 0.000 1.972 220 A HA -0.160 4.147 4.320 -0.021 0.000 0.219 220 A C 1.781 179.229 177.584 -0.225 0.000 1.169 220 A CA 1.139 53.103 52.037 -0.121 0.000 0.635 220 A CB -0.562 18.403 19.000 -0.059 0.000 0.810 220 A HN 0.273 nan 8.150 nan 0.000 0.446 221 Y N -0.552 119.717 120.300 -0.052 0.000 2.395 221 Y HA 0.117 4.654 4.550 -0.021 0.000 0.293 221 Y C 2.730 178.549 175.900 -0.135 0.000 1.123 221 Y CA 0.584 58.689 58.100 0.009 0.000 1.227 221 Y CB -0.268 38.292 38.460 0.167 0.000 1.012 221 Y HN 0.323 nan 8.280 nan 0.000 0.552 222 A N -0.395 122.164 122.820 -0.436 0.000 1.930 222 A HA -0.066 4.241 4.320 -0.021 0.000 0.215 222 A C 1.718 179.124 177.584 -0.296 0.000 1.176 222 A CA 1.091 52.666 52.037 -0.771 0.000 0.632 222 A CB -0.915 17.180 19.000 -1.508 0.000 0.819 222 A HN 0.343 nan 8.150 nan 0.000 0.445 223 F N 0.371 120.206 119.950 -0.191 0.000 2.186 223 F HA 0.007 4.521 4.527 -0.021 0.000 0.299 223 F C 2.769 178.509 175.800 -0.101 0.000 1.090 223 F CA 0.265 58.186 58.000 -0.132 0.000 1.307 223 F CB -1.107 37.812 39.000 -0.135 0.000 1.019 223 F HN 0.261 nan 8.300 nan 0.000 0.489 224 A N 0.040 122.909 122.820 0.081 0.000 1.898 224 A HA -0.130 4.177 4.320 -0.021 0.000 0.216 224 A C 2.186 179.794 177.584 0.039 0.000 1.181 224 A CA 1.453 53.512 52.037 0.037 0.000 0.620 224 A CB -1.113 17.891 19.000 0.007 0.000 0.819 224 A HN 0.322 nan 8.150 nan 0.000 0.442 225 L N -0.075 121.174 121.223 0.043 0.000 2.017 225 L HA -0.062 4.265 4.340 -0.021 0.000 0.208 225 L C 2.618 179.490 176.870 0.004 0.000 1.073 225 L CA 2.371 57.231 54.840 0.034 0.000 0.745 225 L CB -0.821 41.268 42.059 0.049 0.000 0.894 225 L HN 0.320 nan 8.230 nan 0.000 0.432 226 A N -0.606 122.219 122.820 0.007 0.000 2.019 226 A HA -0.053 4.254 4.320 -0.021 0.000 0.219 226 A C 2.261 179.851 177.584 0.011 0.000 1.164 226 A CA 1.370 53.410 52.037 0.005 0.000 0.644 226 A CB -1.492 17.541 19.000 0.055 0.000 0.805 226 A HN 0.565 nan 8.150 nan 0.000 0.449 227 G N -1.123 107.688 108.800 0.019 0.000 2.484 227 G HA2 -0.061 3.886 3.960 -0.021 0.000 0.218 227 G HA3 -0.061 3.886 3.960 -0.021 0.000 0.218 227 G C 1.384 176.285 174.900 0.001 0.000 1.130 227 G CA 0.786 45.890 45.100 0.006 0.000 0.784 227 G HN 0.661 nan 8.290 nan 0.000 0.543 228 Q N -0.646 119.155 119.800 0.000 0.000 2.319 228 Q HA 0.369 4.696 4.340 -0.021 0.000 0.202 228 Q C 0.480 176.473 176.000 -0.012 0.000 0.896 228 Q CA -0.209 55.592 55.803 -0.002 0.000 0.942 228 Q CB 0.643 29.384 28.738 0.004 0.000 1.083 228 Q HN 0.305 nan 8.270 nan 0.000 0.510 229 L N 1.562 122.770 121.223 -0.025 0.000 2.375 229 L HA 0.301 4.628 4.340 -0.021 0.000 0.268 229 L C -1.820 175.039 176.870 -0.017 0.000 1.058 229 L CA -2.351 52.461 54.840 -0.047 0.000 0.803 229 L CB 0.786 42.775 42.059 -0.117 0.000 1.212 229 L HN -0.145 nan 8.230 nan 0.000 0.451 230 P HA -0.063 nan 4.420 nan 0.000 0.272 230 P C 1.128 178.478 177.300 0.083 0.000 1.424 230 P CA 0.366 63.490 63.100 0.040 0.000 0.786 230 P CB -0.227 31.501 31.700 0.048 0.000 1.661 231 L N -0.978 120.279 121.223 0.056 0.000 2.500 231 L HA -0.315 4.012 4.340 -0.021 0.000 0.237 231 L C 1.600 178.603 176.870 0.223 0.000 1.254 231 L CA 2.207 57.114 54.840 0.111 0.000 0.793 231 L CB -1.962 40.133 42.059 0.060 0.000 1.065 231 L HN 0.290 nan 8.230 nan 0.000 0.408 232 G N -0.558 108.331 108.800 0.148 0.000 2.248 232 G HA2 0.180 4.127 3.960 -0.021 0.000 0.260 232 G HA3 0.180 4.127 3.960 -0.021 0.000 0.260 232 G C 0.256 175.155 174.900 -0.001 0.000 1.214 232 G CA 0.434 45.574 45.100 0.067 0.000 0.979 232 G HN 0.508 nan 8.290 nan 0.000 0.454 233 K N 1.540 121.921 120.400 -0.030 0.000 3.372 233 K HA -0.183 4.124 4.320 -0.021 0.000 0.272 233 K C -0.680 175.717 176.600 -0.337 0.000 1.037 233 K CA 0.687 56.894 56.287 -0.134 0.000 0.777 233 K CB -1.489 30.912 32.500 -0.164 0.000 1.347 233 K HN 0.942 nan 8.250 nan 0.000 0.460 234 H N -0.281 118.854 119.070 0.110 0.000 2.895 234 H HA 0.238 4.781 4.556 -0.021 0.000 0.373 234 H C -0.569 174.835 175.328 0.127 0.000 1.174 234 H CA -0.779 55.344 56.048 0.125 0.000 1.144 234 H CB 1.590 31.489 29.762 0.230 0.000 1.793 234 H HN 0.271 nan 8.280 nan 0.000 0.551 235 Q N 1.526 121.456 119.800 0.218 0.000 2.340 235 Q HA 0.258 4.585 4.340 -0.021 0.000 0.249 235 Q C -1.166 174.957 176.000 0.205 0.000 0.957 235 Q CA -0.751 55.145 55.803 0.155 0.000 0.882 235 Q CB 0.927 29.725 28.738 0.099 0.000 1.235 235 Q HN 0.410 nan 8.270 nan 0.000 0.439 236 L N 3.158 124.486 121.223 0.176 0.000 2.294 236 L HA 0.570 4.897 4.340 -0.021 0.000 0.283 236 L C -1.214 175.756 176.870 0.166 0.000 1.015 236 L CA -0.066 54.891 54.840 0.196 0.000 0.831 236 L CB 1.189 43.362 42.059 0.190 0.000 1.217 236 L HN 0.636 nan 8.230 nan 0.000 0.420 237 A N 6.749 129.664 122.820 0.158 0.000 2.301 237 A HA 0.731 5.039 4.320 -0.021 0.000 0.298 237 A C -0.439 177.223 177.584 0.130 0.000 1.185 237 A CA -0.488 51.631 52.037 0.136 0.000 0.830 237 A CB 0.128 19.201 19.000 0.122 0.000 1.112 237 A HN 0.809 nan 8.150 nan 0.000 0.508 238 I N 0.002 120.646 120.570 0.123 0.000 2.608 238 I HA 0.478 4.635 4.170 -0.021 0.000 0.295 238 I C -0.768 175.422 176.117 0.122 0.000 1.049 238 I CA -1.028 60.330 61.300 0.097 0.000 1.063 238 I CB 2.183 40.198 38.000 0.026 0.000 1.248 238 I HN 0.412 nan 8.210 nan 0.000 0.424 239 N N 6.461 125.249 118.700 0.148 0.000 2.434 239 N HA 0.600 5.327 4.740 -0.021 0.000 0.272 239 N C -1.119 174.480 175.510 0.149 0.000 1.040 239 N CA -0.261 52.879 53.050 0.150 0.000 0.956 239 N CB 2.187 40.774 38.487 0.167 0.000 1.108 239 N HN 0.539 nan 8.380 nan 0.000 0.481 240 L N 2.007 123.301 121.223 0.119 0.000 2.422 240 L HA 0.465 4.792 4.340 -0.021 0.000 0.264 240 L C -0.297 176.616 176.870 0.072 0.000 0.984 240 L CA -0.829 54.073 54.840 0.103 0.000 0.819 240 L CB 2.374 44.485 42.059 0.086 0.000 1.330 240 L HN 0.240 nan 8.230 nan 0.000 0.410 241 L N 3.522 124.783 121.223 0.064 0.000 2.380 241 L HA 0.179 4.506 4.340 -0.021 0.000 0.273 241 L C -1.446 175.412 176.870 -0.021 0.000 1.138 241 L CA -1.369 53.503 54.840 0.052 0.000 0.832 241 L CB 0.746 42.882 42.059 0.128 0.000 1.124 241 L HN 0.397 nan 8.230 nan 0.000 0.454 242 P HA -0.141 nan 4.420 nan 0.000 0.218 242 P C 1.450 178.221 177.300 -0.882 0.000 1.148 242 P CA 1.160 64.090 63.100 -0.284 0.000 0.822 242 P CB 0.186 31.852 31.700 -0.057 0.000 0.784 243 G N -0.425 108.063 108.800 -0.520 0.000 2.440 243 G HA2 -0.261 3.686 3.960 -0.021 0.000 0.218 243 G HA3 -0.261 3.686 3.960 -0.021 0.000 0.218 243 G C 1.603 176.089 174.900 -0.689 0.000 1.154 243 G CA 1.016 45.681 45.100 -0.726 0.000 0.767 243 G HN 0.223 nan 8.290 nan 0.000 0.552 244 S N 0.376 115.933 115.700 -0.238 0.000 2.419 244 S HA 0.018 4.475 4.470 -0.021 0.000 0.233 244 S C 2.201 176.718 174.600 -0.138 0.000 1.016 244 S CA 0.703 58.890 58.200 -0.021 0.000 0.974 244 S CB -0.117 63.161 63.200 0.130 0.000 0.786 244 S HN 0.317 nan 8.310 nan 0.000 0.492 245 L N -0.026 121.025 121.223 -0.288 0.000 2.162 245 L HA 0.007 4.334 4.340 -0.021 0.000 0.205 245 L C 1.602 178.370 176.870 -0.171 0.000 1.086 245 L CA 0.926 55.630 54.840 -0.227 0.000 0.778 245 L CB -0.302 41.630 42.059 -0.212 0.000 0.928 245 L HN 0.526 nan 8.230 nan 0.000 0.446 246 Y N -4.224 115.986 120.300 -0.150 0.000 2.681 246 Y HA 0.340 4.877 4.550 -0.022 0.000 0.267 246 Y C 0.605 176.296 175.900 -0.349 0.000 1.166 246 Y CA -0.731 57.244 58.100 -0.210 0.000 1.209 246 Y CB -0.474 37.852 38.460 -0.222 0.000 1.161 246 Y HN 0.052 nan 8.280 nan 0.000 0.534 247 H N 2.024 121.103 119.070 0.014 0.000 2.421 247 H HA 0.352 4.895 4.556 -0.022 0.000 0.241 247 H C -0.823 174.555 175.328 0.083 0.000 1.428 247 H CA 0.014 56.064 56.048 0.004 0.000 1.136 247 H CB -0.225 29.447 29.762 -0.149 0.000 1.612 247 H HN 0.466 nan 8.280 nan 0.000 0.537 248 H N 0.184 119.293 119.070 0.064 0.000 3.139 248 H HA 0.099 4.642 4.556 -0.021 0.000 0.325 248 H C -2.232 173.119 175.328 0.039 0.000 1.146 248 H CA -0.956 55.112 56.048 0.034 0.000 1.351 248 H CB 2.098 31.856 29.762 -0.006 0.000 2.005 248 H HN 0.091 nan 8.280 nan 0.000 0.517 249 P HA -0.009 nan 4.420 nan 0.000 0.217 249 P C -0.093 177.321 177.300 0.190 0.000 1.150 249 P CA 1.180 64.324 63.100 0.073 0.000 0.832 249 P CB 0.489 32.178 31.700 -0.018 0.000 0.787 250 D N -2.206 118.430 120.400 0.394 0.000 2.714 250 D HA 0.354 4.981 4.640 -0.021 0.000 0.264 250 D C 0.704 177.165 176.300 0.268 0.000 1.231 250 D CA -0.318 53.855 54.000 0.288 0.000 0.802 250 D CB 0.208 41.132 40.800 0.206 0.000 1.319 250 D HN -0.124 nan 8.370 nan 0.000 0.528 251 A N 0.664 123.541 122.820 0.095 0.000 1.930 251 A HA -0.053 4.254 4.320 -0.021 0.000 0.217 251 A C 2.116 179.713 177.584 0.021 0.000 1.175 251 A CA 1.128 53.029 52.037 -0.226 0.000 0.627 251 A CB -0.163 18.696 19.000 -0.235 0.000 0.815 251 A HN 0.352 nan 8.150 nan 0.000 0.443 252 V N -0.082 119.862 119.914 0.050 0.000 2.343 252 V HA -0.185 3.922 4.120 -0.021 0.000 0.247 252 V C 2.782 178.920 176.094 0.073 0.000 1.051 252 V CA 2.043 64.377 62.300 0.056 0.000 1.036 252 V CB -1.281 30.557 31.823 0.025 0.000 0.654 252 V HN 0.606 nan 8.190 nan 0.000 0.451 253 G N -1.974 106.880 108.800 0.090 0.000 2.422 253 G HA2 -0.296 3.651 3.960 -0.021 0.000 0.218 253 G HA3 -0.296 3.651 3.960 -0.021 0.000 0.218 253 G C 1.370 176.334 174.900 0.106 0.000 1.140 253 G CA 0.552 45.700 45.100 0.081 0.000 0.775 253 G HN 0.631 nan 8.290 nan 0.000 0.545 254 W N 0.941 122.235 121.300 -0.011 0.000 2.379 254 W HA 0.083 4.730 4.660 -0.021 0.000 0.307 254 W C 2.281 178.804 176.519 0.007 0.000 1.200 254 W CA 0.905 58.245 57.345 -0.008 0.000 1.297 254 W CB -0.146 29.269 29.460 -0.075 0.000 1.140 254 W HN 0.110 nan 8.180 nan 0.000 0.507 255 L N -0.025 121.393 121.223 0.325 0.000 2.083 255 L HA -0.262 4.065 4.340 -0.021 0.000 0.209 255 L C 2.498 179.339 176.870 -0.049 0.000 1.083 255 L CA 1.418 56.411 54.840 0.255 0.000 0.752 255 L CB -0.828 41.413 42.059 0.304 0.000 0.899 255 L HN 0.071 nan 8.230 nan 0.000 0.433 256 M N 0.000 119.562 119.600 -0.063 0.000 2.080 256 M HA -0.241 4.226 4.480 -0.021 0.000 0.260 256 M C 1.737 177.918 176.300 -0.198 0.000 1.068 256 M CA 1.865 57.087 55.300 -0.130 0.000 1.109 256 M CB -0.401 32.158 32.600 -0.070 0.000 1.342 256 M HN 0.125 nan 8.290 nan 0.000 0.405 257 D N -1.189 119.083 120.400 -0.213 0.000 2.144 257 D HA -0.129 4.499 4.640 -0.021 0.000 0.200 257 D C 2.151 178.250 176.300 -0.335 0.000 0.978 257 D CA 1.520 55.367 54.000 -0.256 0.000 0.833 257 D CB -0.442 40.197 40.800 -0.267 0.000 0.961 257 D HN 0.372 nan 8.370 nan 0.000 0.470 258 S N 0.038 115.464 115.700 -0.456 0.000 2.368 258 S HA -0.103 4.354 4.470 -0.021 0.000 0.224 258 S C 2.010 176.433 174.600 -0.295 0.000 1.029 258 S CA 0.874 58.827 58.200 -0.412 0.000 0.988 258 S CB -0.104 62.779 63.200 -0.527 0.000 0.838 258 S HN 0.275 nan 8.310 nan 0.000 0.462 259 L N 0.065 120.958 121.223 -0.550 0.000 2.109 259 L HA 0.258 4.585 4.340 -0.021 0.000 0.207 259 L C 2.040 178.665 176.870 -0.408 0.000 1.086 259 L CA 1.446 55.795 54.840 -0.818 0.000 0.760 259 L CB -0.786 40.542 42.059 -1.217 0.000 0.910 259 L HN 0.214 nan 8.230 nan 0.000 0.437 260 L N 0.342 121.384 121.223 -0.302 0.000 2.156 260 L HA 0.008 4.335 4.340 -0.021 0.000 0.208 260 L C 2.846 179.620 176.870 -0.159 0.000 1.095 260 L CA 0.907 55.627 54.840 -0.200 0.000 0.770 260 L CB -0.673 41.288 42.059 -0.164 0.000 0.914 260 L HN 0.447 nan 8.230 nan 0.000 0.439 261 A N -0.219 122.500 122.820 -0.168 0.000 2.066 261 A HA 0.014 4.321 4.320 -0.021 0.000 0.218 261 A C 2.271 179.793 177.584 -0.105 0.000 1.157 261 A CA 1.313 53.272 52.037 -0.129 0.000 0.670 261 A CB -0.384 18.531 19.000 -0.142 0.000 0.804 261 A HN 0.359 nan 8.150 nan 0.000 0.453 262 A N -1.799 120.951 122.820 -0.116 0.000 2.251 262 A HA 0.433 4.740 4.320 -0.021 0.000 0.209 262 A C 1.656 179.198 177.584 -0.071 0.000 1.187 262 A CA 1.075 53.067 52.037 -0.074 0.000 0.823 262 A CB -0.731 18.245 19.000 -0.040 0.000 0.846 262 A HN 1.781 nan 8.150 nan 0.000 0.486 263 G N -1.622 107.124 108.800 -0.090 0.000 2.132 263 G HA2 -0.160 3.788 3.960 -0.021 0.000 0.234 263 G HA3 -0.160 3.788 3.960 -0.021 0.000 0.234 263 G C -0.171 174.681 174.900 -0.080 0.000 0.989 263 G CA 0.290 45.347 45.100 -0.073 0.000 0.676 263 G HN 0.324 nan 8.290 nan 0.000 0.522 264 L N 0.135 121.285 121.223 -0.122 0.000 2.387 264 L HA 0.815 5.142 4.340 -0.021 0.000 0.266 264 L C 0.758 177.544 176.870 -0.140 0.000 1.059 264 L CA -0.879 53.882 54.840 -0.131 0.000 0.801 264 L CB 0.900 42.841 42.059 -0.196 0.000 1.223 264 L HN 0.066 nan 8.230 nan 0.000 0.456 265 R N 1.902 122.336 120.500 -0.110 0.000 2.604 265 R HA 0.389 4.716 4.340 -0.021 0.000 0.287 265 R C -1.757 174.478 176.300 -0.109 0.000 0.970 265 R CA -2.387 53.654 56.100 -0.098 0.000 0.946 265 R CB 0.511 30.773 30.300 -0.062 0.000 1.127 265 R HN 0.300 nan 8.270 nan 0.000 0.473 266 P HA -0.231 nan 4.420 nan 0.000 0.217 266 P C 0.368 177.636 177.300 -0.053 0.000 1.162 266 P CA 1.758 64.806 63.100 -0.086 0.000 0.901 266 P CB 0.059 31.719 31.700 -0.066 0.000 0.793 267 D N -1.180 119.197 120.400 -0.039 0.000 2.350 267 D HA -0.169 4.459 4.640 -0.021 0.000 0.216 267 D C 1.995 178.290 176.300 -0.008 0.000 0.968 267 D CA 0.628 54.616 54.000 -0.019 0.000 0.894 267 D CB -0.774 40.015 40.800 -0.019 0.000 0.909 267 D HN 0.257 nan 8.370 nan 0.000 0.520 268 Q N -0.054 119.737 119.800 -0.016 0.000 2.408 268 Q HA 0.132 4.459 4.340 -0.021 0.000 0.205 268 Q C -0.403 175.614 176.000 0.029 0.000 0.919 268 Q CA 0.073 55.880 55.803 0.007 0.000 0.932 268 Q CB 0.697 29.432 28.738 -0.005 0.000 1.058 268 Q HN 0.167 nan 8.270 nan 0.000 0.517 269 V N 1.831 121.749 119.914 0.008 0.000 2.398 269 V HA 0.361 4.469 4.120 -0.021 0.000 0.286 269 V C -0.561 175.575 176.094 0.070 0.000 1.026 269 V CA -0.603 61.726 62.300 0.048 0.000 0.868 269 V CB 1.479 33.295 31.823 -0.011 0.000 0.982 269 V HN 0.200 nan 8.190 nan 0.000 0.443 270 L N 5.951 127.237 121.223 0.104 0.000 2.362 270 L HA 0.655 4.982 4.340 -0.021 0.000 0.275 270 L C -0.862 176.080 176.870 0.120 0.000 0.998 270 L CA -0.465 54.434 54.840 0.099 0.000 0.820 270 L CB 1.465 43.577 42.059 0.089 0.000 1.270 270 L HN 0.434 nan 8.230 nan 0.000 0.415 271 I N 3.672 124.311 120.570 0.116 0.000 2.353 271 I HA 0.336 4.493 4.170 -0.021 0.000 0.293 271 I C -0.104 176.092 176.117 0.131 0.000 0.992 271 I CA -0.261 61.114 61.300 0.126 0.000 1.268 271 I CB 1.282 39.353 38.000 0.119 0.000 1.387 271 I HN 0.686 nan 8.210 nan 0.000 0.478 272 E N 5.540 125.817 120.200 0.128 0.000 2.113 272 E HA 0.506 4.843 4.350 -0.021 0.000 0.273 272 E C -0.736 175.937 176.600 0.121 0.000 0.924 272 E CA -0.500 55.975 56.400 0.126 0.000 0.764 272 E CB 2.287 32.058 29.700 0.117 0.000 1.104 272 E HN 0.510 nan 8.360 nan 0.000 0.406 273 V N 0.013 120.002 119.914 0.126 0.000 3.001 273 V HA 0.674 4.781 4.120 -0.021 0.000 0.314 273 V C 0.118 176.263 176.094 0.086 0.000 1.099 273 V CA -0.910 61.445 62.300 0.092 0.000 0.989 273 V CB 1.655 33.524 31.823 0.076 0.000 1.040 273 V HN 0.687 nan 8.190 nan 0.000 0.434 274 T N -1.636 112.954 114.554 0.060 0.000 2.927 274 T HA 0.444 4.782 4.350 -0.021 0.000 0.281 274 T C 0.736 175.478 174.700 0.071 0.000 0.998 274 T CA 0.334 62.484 62.100 0.084 0.000 1.019 274 T CB 1.791 70.701 68.868 0.071 0.000 1.061 274 T HN 0.971 nan 8.240 nan 0.000 0.518 275 E N 0.149 120.429 120.200 0.134 0.000 2.107 275 E HA -0.147 4.190 4.350 -0.021 0.000 0.191 275 E C 2.057 178.712 176.600 0.093 0.000 0.982 275 E CA 1.610 58.096 56.400 0.144 0.000 0.809 275 E CB -0.370 29.468 29.700 0.231 0.000 0.756 275 E HN 0.924 nan 8.360 nan 0.000 0.459 276 T N -1.196 113.434 114.554 0.126 0.000 2.759 276 T HA -0.174 4.163 4.350 -0.021 0.000 0.269 276 T C 1.602 176.341 174.700 0.065 0.000 1.042 276 T CA 1.505 63.712 62.100 0.178 0.000 1.140 276 T CB -0.330 68.635 68.868 0.163 0.000 0.864 276 T HN 0.213 nan 8.240 nan 0.000 0.455 277 E N 0.467 120.679 120.200 0.019 0.000 2.152 277 E HA 0.009 4.346 4.350 -0.021 0.000 0.192 277 E C 2.307 178.855 176.600 -0.085 0.000 0.983 277 E CA 0.789 57.182 56.400 -0.012 0.000 0.818 277 E CB -0.077 29.619 29.700 -0.007 0.000 0.758 277 E HN 0.357 nan 8.360 nan 0.000 0.467 278 V N 1.091 120.899 119.914 -0.178 0.000 2.535 278 V HA -0.125 3.982 4.120 -0.021 0.000 0.246 278 V C 2.150 177.960 176.094 -0.474 0.000 1.045 278 V CA 0.771 62.856 62.300 -0.359 0.000 1.058 278 V CB -0.115 31.371 31.823 -0.563 0.000 0.689 278 V HN 0.273 nan 8.190 nan 0.000 0.461 279 I N 1.302 121.615 120.570 -0.430 0.000 2.315 279 I HA -0.285 3.873 4.170 -0.021 0.000 0.251 279 I C 2.396 178.088 176.117 -0.708 0.000 1.125 279 I CA 2.103 62.993 61.300 -0.683 0.000 1.392 279 I CB -0.043 37.768 38.000 -0.315 0.000 1.065 279 I HN 0.532 nan 8.210 nan 0.000 0.424 280 T N -2.250 112.068 114.554 -0.393 0.000 3.118 280 T HA -0.034 4.303 4.350 -0.021 0.000 0.260 280 T C 0.745 175.314 174.700 -0.219 0.000 1.139 280 T CA 0.438 62.391 62.100 -0.246 0.000 1.085 280 T CB -0.989 67.809 68.868 -0.116 0.000 0.934 280 T HN 0.584 nan 8.240 nan 0.000 0.518 281 C N -0.071 119.046 119.300 -0.306 0.000 3.392 281 C HA 0.627 5.074 4.460 -0.021 0.000 0.217 281 C C 0.799 175.727 174.990 -0.103 0.000 1.222 281 C CA -1.628 57.291 59.018 -0.165 0.000 1.200 281 C CB -1.833 25.851 27.740 -0.093 0.000 1.818 281 C HN 0.145 nan 8.230 nan 0.000 0.586 282 F N 1.583 121.569 119.950 0.059 0.000 2.113 282 F HA -0.001 4.512 4.527 -0.023 0.000 0.297 282 F C 1.976 177.827 175.800 0.084 0.000 1.103 282 F CA 1.897 59.971 58.000 0.123 0.000 1.248 282 F CB -0.214 38.860 39.000 0.124 0.000 0.999 282 F HN 0.348 nan 8.300 nan 0.000 0.475 283 D N -0.649 119.870 120.400 0.199 0.000 2.219 283 D HA -0.117 4.510 4.640 -0.021 0.000 0.205 283 D C 2.226 178.499 176.300 -0.045 0.000 0.970 283 D CA 0.749 54.791 54.000 0.069 0.000 0.851 283 D CB -0.290 40.531 40.800 0.035 0.000 0.943 283 D HN 0.275 nan 8.370 nan 0.000 0.488 284 Q N -0.690 119.024 119.800 -0.143 0.000 2.083 284 Q HA -0.067 4.261 4.340 -0.021 0.000 0.198 284 Q C 2.071 177.870 176.000 -0.335 0.000 0.969 284 Q CA 0.555 56.093 55.803 -0.441 0.000 0.838 284 Q CB -0.281 27.963 28.738 -0.822 0.000 0.900 284 Q HN 0.389 nan 8.270 nan 0.000 0.436 285 F N 1.394 121.240 119.950 -0.172 0.000 2.234 285 F HA -0.047 4.468 4.527 -0.019 0.000 0.296 285 F C 2.264 178.039 175.800 -0.042 0.000 1.089 285 F CA 0.851 58.868 58.000 0.028 0.000 1.343 285 F CB 0.177 39.192 39.000 0.026 0.000 1.040 285 F HN -0.112 nan 8.300 nan 0.000 0.498 286 R N 0.377 120.841 120.500 -0.060 0.000 2.193 286 R HA -0.111 4.216 4.340 -0.021 0.000 0.229 286 R C 2.030 178.226 176.300 -0.172 0.000 1.110 286 R CA 1.220 57.234 56.100 -0.143 0.000 0.988 286 R CB -0.162 30.156 30.300 0.030 0.000 0.871 286 R HN 0.300 nan 8.270 nan 0.000 0.458 287 K N -0.192 120.125 120.400 -0.139 0.000 2.103 287 K HA -0.032 4.275 4.320 -0.021 0.000 0.204 287 K C 1.929 178.451 176.600 -0.130 0.000 1.052 287 K CA 0.866 57.086 56.287 -0.111 0.000 0.945 287 K CB 0.145 32.592 32.500 -0.088 0.000 0.722 287 K HN -0.012 nan 8.250 nan 0.000 0.443 288 V N 1.952 121.766 119.914 -0.167 0.000 2.379 288 V HA -0.182 3.926 4.120 -0.021 0.000 0.245 288 V C 2.117 178.031 176.094 -0.300 0.000 1.044 288 V CA 1.137 63.343 62.300 -0.158 0.000 1.036 288 V CB -0.228 31.585 31.823 -0.016 0.000 0.664 288 V HN 0.368 nan 8.190 nan 0.000 0.453 289 L N 0.523 121.405 121.223 -0.569 0.000 2.083 289 L HA -0.202 4.125 4.340 -0.021 0.000 0.209 289 L C 2.445 179.166 176.870 -0.248 0.000 1.083 289 L CA 2.329 56.855 54.840 -0.523 0.000 0.752 289 L CB -0.733 40.853 42.059 -0.789 0.000 0.899 289 L HN 0.388 nan 8.230 nan 0.000 0.433 290 K N -0.108 120.174 120.400 -0.198 0.000 2.032 290 K HA -0.184 4.123 4.320 -0.021 0.000 0.209 290 K C 1.990 178.542 176.600 -0.080 0.000 1.048 290 K CA 1.597 57.820 56.287 -0.106 0.000 0.927 290 K CB -0.085 32.365 32.500 -0.082 0.000 0.712 290 K HN 0.383 nan 8.250 nan 0.000 0.441 291 A N 1.132 123.903 122.820 -0.082 0.000 1.972 291 A HA -0.092 4.215 4.320 -0.021 0.000 0.219 291 A C 2.097 179.653 177.584 -0.047 0.000 1.169 291 A CA 1.163 53.169 52.037 -0.051 0.000 0.635 291 A CB -0.473 18.506 19.000 -0.036 0.000 0.810 291 A HN 0.328 nan 8.150 nan 0.000 0.446 292 L N -1.213 119.969 121.223 -0.068 0.000 2.056 292 L HA -0.144 4.183 4.340 -0.021 0.000 0.207 292 L C 2.899 179.746 176.870 -0.037 0.000 1.078 292 L CA 0.943 55.753 54.840 -0.049 0.000 0.749 292 L CB -0.467 41.555 42.059 -0.062 0.000 0.901 292 L HN 0.289 nan 8.230 nan 0.000 0.433 293 R N -0.116 120.356 120.500 -0.046 0.000 2.080 293 R HA -0.126 4.201 4.340 -0.021 0.000 0.236 293 R C 2.213 178.500 176.300 -0.023 0.000 1.137 293 R CA 1.383 57.467 56.100 -0.028 0.000 0.943 293 R CB -0.904 29.380 30.300 -0.027 0.000 0.846 293 R HN 0.234 nan 8.270 nan 0.000 0.431 294 V N 1.215 121.113 119.914 -0.027 0.000 2.407 294 V HA -0.200 3.907 4.120 -0.021 0.000 0.248 294 V C 2.517 178.598 176.094 -0.022 0.000 1.055 294 V CA 1.780 64.067 62.300 -0.022 0.000 1.049 294 V CB -0.816 30.994 31.823 -0.022 0.000 0.662 294 V HN 0.349 nan 8.190 nan 0.000 0.455 295 A N -0.665 122.141 122.820 -0.024 0.000 1.969 295 A HA 0.221 4.528 4.320 -0.021 0.000 0.218 295 A C 2.132 179.698 177.584 -0.030 0.000 1.169 295 A CA 1.778 53.799 52.037 -0.027 0.000 0.635 295 A CB -0.472 18.513 19.000 -0.026 0.000 0.810 295 A HN 1.204 nan 8.150 nan 0.000 0.445 296 G N -2.887 105.898 108.800 -0.025 0.000 2.192 296 G HA2 -0.170 3.777 3.960 -0.021 0.000 0.193 296 G HA3 -0.170 3.777 3.960 -0.021 0.000 0.193 296 G C 0.215 175.103 174.900 -0.019 0.000 0.999 296 G CA 0.103 45.189 45.100 -0.024 0.000 0.659 296 G HN 0.331 nan 8.290 nan 0.000 0.503 297 M N 0.287 119.876 119.600 -0.017 0.000 2.228 297 M HA 0.549 5.016 4.480 -0.021 0.000 0.326 297 M C 0.634 176.941 176.300 0.011 0.000 1.122 297 M CA 0.084 55.381 55.300 -0.004 0.000 1.161 297 M CB 0.842 33.443 32.600 0.001 0.000 1.437 297 M HN 0.042 nan 8.290 nan 0.000 0.465 298 K N 1.241 121.659 120.400 0.029 0.000 2.168 298 K HA 0.780 5.088 4.320 -0.021 0.000 0.239 298 K C -1.435 175.204 176.600 0.066 0.000 0.999 298 K CA -0.521 55.792 56.287 0.044 0.000 0.900 298 K CB 1.439 33.967 32.500 0.046 0.000 1.111 298 K HN 0.521 nan 8.250 nan 0.000 0.452 299 L N 0.291 121.565 121.223 0.085 0.000 2.455 299 L HA 0.759 5.087 4.340 -0.021 0.000 0.264 299 L C -1.631 175.322 176.870 0.139 0.000 0.968 299 L CA -0.440 54.474 54.840 0.124 0.000 0.827 299 L CB 2.042 44.190 42.059 0.148 0.000 1.317 299 L HN 0.709 nan 8.230 nan 0.000 0.407 300 A N 4.792 127.697 122.820 0.143 0.000 2.355 300 A HA 0.754 5.062 4.320 -0.021 0.000 0.324 300 A C -1.000 176.680 177.584 0.159 0.000 1.117 300 A CA -0.624 51.489 52.037 0.127 0.000 0.785 300 A CB 1.127 20.183 19.000 0.095 0.000 1.254 300 A HN 0.518 nan 8.150 nan 0.000 0.453 301 I N 2.553 123.207 120.570 0.139 0.000 2.301 301 I HA 0.193 4.350 4.170 -0.021 0.000 0.292 301 I C -0.161 176.041 176.117 0.142 0.000 1.046 301 I CA 0.027 61.421 61.300 0.156 0.000 1.282 301 I CB 0.546 38.627 38.000 0.134 0.000 1.409 301 I HN 0.635 nan 8.210 nan 0.000 0.484 302 D N 5.337 125.828 120.400 0.150 0.000 2.253 302 D HA 0.183 4.810 4.640 -0.021 0.000 0.249 302 D C -0.080 176.313 176.300 0.155 0.000 1.049 302 D CA 0.141 54.222 54.000 0.135 0.000 0.929 302 D CB 1.065 41.931 40.800 0.110 0.000 1.176 302 D HN 0.428 nan 8.370 nan 0.000 0.437 303 D N 1.206 121.686 120.400 0.134 0.000 2.708 303 D HA -0.279 4.348 4.640 -0.021 0.000 0.236 303 D C -0.444 175.939 176.300 0.138 0.000 1.146 303 D CA 0.396 54.461 54.000 0.109 0.000 0.662 303 D CB -1.806 39.033 40.800 0.066 0.000 1.059 303 D HN 0.251 nan 8.370 nan 0.000 0.428 304 F N 0.583 120.552 119.950 0.032 0.000 2.487 304 F HA 0.416 4.933 4.527 -0.016 0.000 0.364 304 F C 1.617 177.432 175.800 0.024 0.000 1.126 304 F CA 1.428 59.447 58.000 0.032 0.000 1.135 304 F CB 0.346 39.365 39.000 0.032 0.000 1.127 304 F HN 0.193 nan 8.300 nan 0.000 0.559 305 G N 3.386 111.978 108.800 -0.346 0.000 3.006 305 G HA2 0.053 4.000 3.960 -0.021 0.000 0.195 305 G HA3 0.053 4.000 3.960 -0.021 0.000 0.195 305 G C -0.122 174.677 174.900 -0.167 0.000 1.034 305 G CA -0.238 44.718 45.100 -0.240 0.000 0.807 305 G HN 1.012 nan 8.290 nan 0.000 0.469 306 A N 0.639 123.390 122.820 -0.115 0.000 2.309 306 A HA 0.852 5.159 4.320 -0.021 0.000 0.298 306 A C 1.517 179.029 177.584 -0.120 0.000 1.165 306 A CA 1.303 53.283 52.037 -0.096 0.000 0.821 306 A CB 0.438 19.407 19.000 -0.051 0.000 1.102 306 A HN 2.360 nan 8.150 nan 0.000 0.500 307 G N 0.730 109.430 108.800 -0.167 0.000 2.547 307 G HA2 -0.231 3.716 3.960 -0.021 0.000 0.271 307 G HA3 -0.231 3.716 3.960 -0.021 0.000 0.271 307 G C -0.261 174.460 174.900 -0.298 0.000 1.209 307 G CA 0.446 45.377 45.100 -0.282 0.000 0.959 307 G HN 1.125 nan 8.290 nan 0.000 0.563 308 Y N 1.623 121.890 120.300 -0.055 0.000 2.537 308 Y HA 0.525 5.063 4.550 -0.020 0.000 0.339 308 Y C 1.027 176.866 175.900 -0.102 0.000 1.066 308 Y CA 0.579 58.645 58.100 -0.057 0.000 1.357 308 Y CB 1.061 39.509 38.460 -0.020 0.000 1.175 308 Y HN 0.526 nan 8.280 nan 0.000 0.525 309 S N 1.711 117.383 115.700 -0.046 0.000 2.614 309 S HA 0.808 5.265 4.470 -0.021 0.000 0.275 309 S C -0.337 174.110 174.600 -0.256 0.000 1.161 309 S CA -0.803 57.206 58.200 -0.318 0.000 0.969 309 S CB 1.779 64.577 63.200 -0.670 0.000 1.059 309 S HN 0.946 nan 8.310 nan 0.000 0.482 310 G N 1.474 110.210 108.800 -0.106 0.000 2.702 310 G HA2 0.425 4.373 3.960 -0.021 0.000 0.296 310 G HA3 0.425 4.373 3.960 -0.021 0.000 0.296 310 G C 0.125 175.230 174.900 0.342 0.000 1.463 310 G CA -0.874 44.275 45.100 0.082 0.000 0.890 310 G HN 0.663 nan 8.290 nan 0.000 0.534 311 L N 0.474 121.885 121.223 0.313 0.000 2.610 311 L HA 0.135 4.462 4.340 -0.021 0.000 0.232 311 L C 1.856 178.765 176.870 0.065 0.000 1.149 311 L CA 1.404 56.367 54.840 0.205 0.000 0.872 311 L CB -1.105 41.036 42.059 0.137 0.000 0.992 311 L HN 0.549 nan 8.230 nan 0.000 0.447 312 S N -0.073 115.663 115.700 0.061 0.000 2.515 312 S HA -0.085 4.373 4.470 -0.021 0.000 0.231 312 S C 1.865 176.448 174.600 -0.028 0.000 0.987 312 S CA 0.193 58.399 58.200 0.010 0.000 0.936 312 S CB -0.502 62.709 63.200 0.018 0.000 0.766 312 S HN 0.482 nan 8.310 nan 0.000 0.528 313 L N 1.369 122.592 121.223 0.000 0.000 2.191 313 L HA 0.068 4.395 4.340 -0.021 0.000 0.212 313 L C 1.745 178.452 176.870 -0.271 0.000 1.103 313 L CA 1.493 56.292 54.840 -0.068 0.000 0.769 313 L CB -0.809 41.280 42.059 0.050 0.000 0.908 313 L HN 0.414 nan 8.230 nan 0.000 0.438 314 L N -0.147 120.945 121.223 -0.218 0.000 2.551 314 L HA -0.127 4.201 4.340 -0.021 0.000 0.228 314 L C 2.396 179.153 176.870 -0.188 0.000 1.153 314 L CA 1.112 55.795 54.840 -0.261 0.000 0.851 314 L CB -0.751 41.204 42.059 -0.174 0.000 0.959 314 L HN 0.385 nan 8.230 nan 0.000 0.451 315 T N -3.881 110.581 114.554 -0.153 0.000 3.023 315 T HA -0.038 4.299 4.350 -0.021 0.000 0.266 315 T C 2.027 176.653 174.700 -0.124 0.000 1.093 315 T CA 0.199 62.231 62.100 -0.113 0.000 1.129 315 T CB -0.002 68.809 68.868 -0.094 0.000 0.899 315 T HN 0.170 nan 8.240 nan 0.000 0.491 316 R N 1.184 121.568 120.500 -0.193 0.000 2.062 316 R HA 0.308 4.636 4.340 -0.021 0.000 0.226 316 R C 0.598 176.974 176.300 0.127 0.000 1.125 316 R CA 0.678 56.699 56.100 -0.132 0.000 0.966 316 R CB -0.562 29.544 30.300 -0.323 0.000 0.861 316 R HN 0.680 nan 8.270 nan 0.000 0.433 317 F N -1.878 118.081 119.950 0.016 0.000 2.741 317 F HA 0.517 5.032 4.527 -0.021 0.000 0.311 317 F C -1.808 174.029 175.800 0.062 0.000 1.149 317 F CA -1.591 56.449 58.000 0.068 0.000 0.930 317 F CB 1.135 40.236 39.000 0.168 0.000 1.312 317 F HN -0.335 nan 8.300 nan 0.000 0.450 318 Q N 3.133 123.055 119.800 0.203 0.000 2.341 318 Q HA 0.534 4.861 4.340 -0.021 0.000 0.268 318 Q C -2.641 173.500 176.000 0.235 0.000 1.013 318 Q CA -1.820 54.035 55.803 0.086 0.000 0.798 318 Q CB 1.902 30.657 28.738 0.029 0.000 1.253 318 Q HN 0.449 nan 8.270 nan 0.000 0.457 319 P HA 0.106 nan 4.420 nan 0.000 0.276 319 P C -0.458 176.905 177.300 0.105 0.000 1.261 319 P CA -0.271 62.970 63.100 0.234 0.000 0.800 319 P CB 1.189 33.031 31.700 0.236 0.000 1.066 320 D N -0.699 119.756 120.400 0.092 0.000 2.234 320 D HA -0.025 4.602 4.640 -0.021 0.000 0.205 320 D C 0.731 177.047 176.300 0.026 0.000 0.962 320 D CA 1.432 55.462 54.000 0.050 0.000 0.855 320 D CB 0.655 41.484 40.800 0.049 0.000 0.951 320 D HN 0.366 nan 8.370 nan 0.000 0.500 321 K N 0.310 120.729 120.400 0.031 0.000 2.527 321 K HA 0.473 4.781 4.320 -0.021 0.000 0.260 321 K C -1.748 174.842 176.600 -0.017 0.000 0.937 321 K CA -0.556 55.733 56.287 0.004 0.000 0.826 321 K CB 2.274 34.786 32.500 0.021 0.000 1.359 321 K HN -0.203 nan 8.250 nan 0.000 0.434 322 I N 3.487 124.019 120.570 -0.063 0.000 2.436 322 I HA 0.300 4.458 4.170 -0.021 0.000 0.289 322 I C -0.741 175.354 176.117 -0.037 0.000 1.010 322 I CA -0.884 60.349 61.300 -0.111 0.000 1.098 322 I CB 1.997 39.815 38.000 -0.303 0.000 1.266 322 I HN 0.408 nan 8.210 nan 0.000 0.434 323 K N 6.022 126.440 120.400 0.030 0.000 2.316 323 K HA 0.424 4.731 4.320 -0.021 0.000 0.267 323 K C -0.792 175.886 176.600 0.129 0.000 1.025 323 K CA -0.662 55.664 56.287 0.065 0.000 0.896 323 K CB 1.995 34.538 32.500 0.072 0.000 1.124 323 K HN 0.283 nan 8.250 nan 0.000 0.451 324 V N 3.137 123.120 119.914 0.115 0.000 2.485 324 V HA -0.071 4.037 4.120 -0.021 0.000 0.287 324 V C 0.490 176.655 176.094 0.118 0.000 1.022 324 V CA -0.106 62.289 62.300 0.158 0.000 1.067 324 V CB 0.386 32.283 31.823 0.124 0.000 0.967 324 V HN 0.713 nan 8.190 nan 0.000 0.479 325 D N 4.206 124.672 120.400 0.111 0.000 2.449 325 D HA 0.197 4.824 4.640 -0.021 0.000 0.236 325 D C 1.154 177.483 176.300 0.048 0.000 1.149 325 D CA 0.645 54.683 54.000 0.063 0.000 0.878 325 D CB 1.307 42.124 40.800 0.028 0.000 1.198 325 D HN 0.633 nan 8.370 nan 0.000 0.446 326 A N 2.930 125.769 122.820 0.032 0.000 2.070 326 A HA -0.172 4.136 4.320 -0.021 0.000 0.220 326 A C 1.878 179.473 177.584 0.019 0.000 1.159 326 A CA 1.438 53.489 52.037 0.023 0.000 0.656 326 A CB -0.487 18.509 19.000 -0.007 0.000 0.800 326 A HN 0.676 nan 8.150 nan 0.000 0.453 327 E N -0.112 120.092 120.200 0.007 0.000 2.208 327 E HA -0.004 4.333 4.350 -0.021 0.000 0.193 327 E C 1.735 178.335 176.600 -0.000 0.000 0.988 327 E CA 0.687 57.085 56.400 -0.004 0.000 0.828 327 E CB -0.267 29.420 29.700 -0.021 0.000 0.763 327 E HN 0.634 nan 8.360 nan 0.000 0.478 328 L N -0.831 120.400 121.223 0.012 0.000 2.179 328 L HA -0.054 4.273 4.340 -0.021 0.000 0.208 328 L C 2.092 178.991 176.870 0.047 0.000 1.096 328 L CA 0.375 55.227 54.840 0.021 0.000 0.779 328 L CB -0.055 42.024 42.059 0.033 0.000 0.922 328 L HN 0.065 nan 8.230 nan 0.000 0.443 329 V N -0.615 119.339 119.914 0.067 0.000 2.453 329 V HA -0.134 3.973 4.120 -0.021 0.000 0.247 329 V C 1.532 177.682 176.094 0.093 0.000 1.048 329 V CA 0.610 62.973 62.300 0.104 0.000 1.049 329 V CB -0.489 31.409 31.823 0.125 0.000 0.672 329 V HN 0.338 nan 8.190 nan 0.000 0.457 330 R N 1.172 121.707 120.500 0.059 0.000 2.458 330 R HA -0.043 4.284 4.340 -0.021 0.000 0.303 330 R C 0.005 176.328 176.300 0.038 0.000 1.013 330 R CA 0.348 56.479 56.100 0.052 0.000 1.026 330 R CB -0.270 30.045 30.300 0.024 0.000 0.948 330 R HN 0.415 nan 8.270 nan 0.000 0.417 331 D N 3.243 123.694 120.400 0.085 0.000 2.751 331 D HA -0.260 4.368 4.640 -0.021 0.000 0.233 331 D C 0.674 176.890 176.300 -0.140 0.000 1.149 331 D CA 0.998 54.996 54.000 -0.004 0.000 0.682 331 D CB -1.025 39.719 40.800 -0.095 0.000 1.068 331 D HN 0.697 nan 8.370 nan 0.000 0.429 332 I N 0.397 120.968 120.570 0.003 0.000 2.676 332 I HA -0.245 3.912 4.170 -0.021 0.000 0.259 332 I C 2.386 178.327 176.117 -0.293 0.000 1.194 332 I CA 0.991 62.251 61.300 -0.067 0.000 1.473 332 I CB 0.067 38.114 38.000 0.077 0.000 1.096 332 I HN 0.295 nan 8.210 nan 0.000 0.443 333 H N 1.330 120.122 119.070 -0.464 0.000 2.491 333 H HA -0.100 4.446 4.556 -0.015 0.000 0.290 333 H C 1.743 176.513 175.328 -0.930 0.000 1.050 333 H CA 1.677 57.050 56.048 -1.124 0.000 1.309 333 H CB -0.618 28.721 29.762 -0.705 0.000 1.392 333 H HN 0.600 nan 8.280 nan 0.000 0.554 334 I N -1.912 118.096 120.570 -0.936 0.000 4.139 334 I HA 0.299 4.456 4.170 -0.021 0.000 0.335 334 I C 0.441 176.331 176.117 -0.378 0.000 1.327 334 I CA -0.414 60.524 61.300 -0.603 0.000 1.112 334 I CB 0.663 38.332 38.000 -0.552 0.000 1.058 334 I HN -0.005 nan 8.210 nan 0.000 0.396 335 S N 1.621 117.104 115.700 -0.363 0.000 2.420 335 S HA 0.553 5.010 4.470 -0.021 0.000 0.313 335 S C 1.229 175.698 174.600 -0.218 0.000 1.079 335 S CA -0.148 57.913 58.200 -0.232 0.000 1.104 335 S CB 1.222 64.315 63.200 -0.179 0.000 0.969 335 S HN 0.435 nan 8.310 nan 0.000 0.471 336 G N 3.408 112.099 108.800 -0.182 0.000 2.422 336 G HA2 -0.123 3.824 3.960 -0.021 0.000 0.218 336 G HA3 -0.123 3.824 3.960 -0.021 0.000 0.218 336 G C 1.233 176.027 174.900 -0.175 0.000 1.140 336 G CA 1.194 46.180 45.100 -0.191 0.000 0.775 336 G HN 0.688 nan 8.290 nan 0.000 0.545 337 T N 0.969 115.450 114.554 -0.122 0.000 2.674 337 T HA -0.074 4.263 4.350 -0.021 0.000 0.265 337 T C 2.331 176.987 174.700 -0.074 0.000 1.039 337 T CA 1.417 63.465 62.100 -0.086 0.000 1.150 337 T CB -0.156 68.670 68.868 -0.069 0.000 0.864 337 T HN 0.299 nan 8.240 nan 0.000 0.427 338 K N 0.856 121.209 120.400 -0.078 0.000 2.148 338 K HA -0.058 4.249 4.320 -0.021 0.000 0.204 338 K C 2.634 179.222 176.600 -0.019 0.000 1.050 338 K CA 1.014 57.276 56.287 -0.043 0.000 0.942 338 K CB -0.127 32.345 32.500 -0.045 0.000 0.724 338 K HN 0.394 nan 8.250 nan 0.000 0.446 339 Q N 0.199 119.957 119.800 -0.070 0.000 2.084 339 Q HA -0.137 4.190 4.340 -0.021 0.000 0.202 339 Q C 2.169 178.163 176.000 -0.012 0.000 0.978 339 Q CA 1.623 57.404 55.803 -0.038 0.000 0.844 339 Q CB -0.130 28.495 28.738 -0.189 0.000 0.898 339 Q HN 0.357 nan 8.270 nan 0.000 0.426 340 A N 0.452 123.204 122.820 -0.112 0.000 1.898 340 A HA -0.142 4.165 4.320 -0.021 0.000 0.216 340 A C 1.990 179.627 177.584 0.087 0.000 1.181 340 A CA 1.010 53.056 52.037 0.015 0.000 0.620 340 A CB -0.503 18.479 19.000 -0.030 0.000 0.819 340 A HN 0.301 nan 8.150 nan 0.000 0.442 341 I N -0.547 120.052 120.570 0.049 0.000 2.202 341 I HA -0.192 3.965 4.170 -0.021 0.000 0.242 341 I C 2.346 178.521 176.117 0.096 0.000 1.091 341 I CA 1.067 62.404 61.300 0.062 0.000 1.368 341 I CB -0.256 37.761 38.000 0.029 0.000 1.058 341 I HN 0.144 nan 8.210 nan 0.000 0.410 342 V N 1.011 120.986 119.914 0.101 0.000 2.343 342 V HA -0.279 3.828 4.120 -0.021 0.000 0.247 342 V C 2.692 178.863 176.094 0.129 0.000 1.051 342 V CA 1.933 64.305 62.300 0.121 0.000 1.036 342 V CB -1.022 30.875 31.823 0.124 0.000 0.654 342 V HN 0.495 nan 8.190 nan 0.000 0.451 343 A N -0.896 122.023 122.820 0.164 0.000 1.978 343 A HA -0.235 4.072 4.320 -0.021 0.000 0.220 343 A C 2.530 180.185 177.584 0.120 0.000 1.170 343 A CA 2.184 54.321 52.037 0.166 0.000 0.636 343 A CB -0.640 18.524 19.000 0.273 0.000 0.810 343 A HN 0.472 nan 8.150 nan 0.000 0.448 344 S N -0.895 114.877 115.700 0.121 0.000 2.387 344 S HA -0.084 4.373 4.470 -0.021 0.000 0.226 344 S C 1.888 176.538 174.600 0.084 0.000 1.026 344 S CA 1.345 59.603 58.200 0.096 0.000 0.972 344 S CB -0.368 62.889 63.200 0.096 0.000 0.814 344 S HN 0.306 nan 8.310 nan 0.000 0.477 345 V N 1.423 121.398 119.914 0.103 0.000 2.307 345 V HA -0.115 3.992 4.120 -0.021 0.000 0.245 345 V C 2.427 178.543 176.094 0.036 0.000 1.045 345 V CA 1.706 64.062 62.300 0.094 0.000 1.024 345 V CB -0.739 31.175 31.823 0.152 0.000 0.651 345 V HN 0.379 nan 8.190 nan 0.000 0.449 346 V N 0.083 120.021 119.914 0.040 0.000 2.282 346 V HA -0.304 3.803 4.120 -0.021 0.000 0.249 346 V C 2.637 178.734 176.094 0.004 0.000 1.057 346 V CA 2.482 64.790 62.300 0.013 0.000 1.032 346 V CB -0.788 31.049 31.823 0.023 0.000 0.645 346 V HN 0.448 nan 8.190 nan 0.000 0.447 347 R N -0.303 120.207 120.500 0.017 0.000 2.075 347 R HA -0.124 4.204 4.340 -0.021 0.000 0.232 347 R C 2.296 178.596 176.300 0.001 0.000 1.126 347 R CA 2.072 58.177 56.100 0.009 0.000 0.963 347 R CB -1.521 28.790 30.300 0.018 0.000 0.858 347 R HN 0.588 nan 8.270 nan 0.000 0.435 348 C N -0.824 118.478 119.300 0.004 0.000 2.429 348 C HA -0.095 4.352 4.460 -0.021 0.000 0.277 348 C C 2.733 177.706 174.990 -0.028 0.000 1.262 348 C CA 1.062 60.076 59.018 -0.008 0.000 1.733 348 C CB -1.202 26.538 27.740 0.001 0.000 2.010 348 C HN 0.706 nan 8.230 nan 0.000 0.483 349 C N 0.192 119.468 119.300 -0.039 0.000 2.450 349 C HA -0.062 4.385 4.460 -0.021 0.000 0.279 349 C C 2.592 177.559 174.990 -0.038 0.000 1.335 349 C CA 1.326 60.311 59.018 -0.055 0.000 1.749 349 C CB -1.510 26.186 27.740 -0.072 0.000 1.963 349 C HN 0.743 nan 8.230 nan 0.000 0.501 350 E N 1.059 121.242 120.200 -0.028 0.000 2.077 350 E HA -0.220 4.117 4.350 -0.021 0.000 0.193 350 E C 1.298 177.887 176.600 -0.020 0.000 0.989 350 E CA 1.341 57.728 56.400 -0.023 0.000 0.800 350 E CB -0.110 29.579 29.700 -0.018 0.000 0.746 350 E HN 0.547 nan 8.360 nan 0.000 0.452 351 D N 0.224 120.613 120.400 -0.019 0.000 2.219 351 D HA -0.095 4.532 4.640 -0.021 0.000 0.205 351 D C 1.744 178.033 176.300 -0.019 0.000 0.970 351 D CA 0.758 54.748 54.000 -0.016 0.000 0.851 351 D CB 0.109 40.901 40.800 -0.014 0.000 0.943 351 D HN 0.295 nan 8.370 nan 0.000 0.488 352 L N -0.738 120.470 121.223 -0.024 0.000 2.607 352 L HA 0.227 4.554 4.340 -0.021 0.000 0.228 352 L C 1.137 177.994 176.870 -0.022 0.000 1.123 352 L CA 0.146 54.970 54.840 -0.026 0.000 0.890 352 L CB 0.287 42.323 42.059 -0.037 0.000 1.103 352 L HN 0.032 nan 8.230 nan 0.000 0.468 353 G N 1.583 110.370 108.800 -0.022 0.000 2.198 353 G HA2 -0.271 3.676 3.960 -0.021 0.000 0.257 353 G HA3 -0.271 3.676 3.960 -0.021 0.000 0.257 353 G C -0.027 174.862 174.900 -0.019 0.000 1.042 353 G CA -0.103 44.987 45.100 -0.018 0.000 0.791 353 G HN 0.298 nan 8.290 nan 0.000 0.502 354 I N 1.122 121.673 120.570 -0.031 0.000 2.354 354 I HA 0.293 4.450 4.170 -0.021 0.000 0.292 354 I C 0.890 176.982 176.117 -0.041 0.000 0.989 354 I CA -0.752 60.526 61.300 -0.037 0.000 1.188 354 I CB 1.601 39.563 38.000 -0.063 0.000 1.342 354 I HN 0.022 nan 8.210 nan 0.000 0.457 355 T N 5.696 120.231 114.554 -0.032 0.000 2.916 355 T HA 0.252 4.589 4.350 -0.021 0.000 0.303 355 T C -0.005 174.664 174.700 -0.052 0.000 1.025 355 T CA -0.236 61.842 62.100 -0.036 0.000 1.142 355 T CB 0.794 69.648 68.868 -0.022 0.000 0.947 355 T HN 0.254 nan 8.240 nan 0.000 0.544 356 V N 3.949 123.824 119.914 -0.064 0.000 2.448 356 V HA 0.517 4.624 4.120 -0.021 0.000 0.295 356 V C -0.157 175.875 176.094 -0.103 0.000 1.025 356 V CA -0.806 61.449 62.300 -0.076 0.000 0.859 356 V CB 1.751 33.531 31.823 -0.072 0.000 0.988 356 V HN 0.662 nan 8.190 nan 0.000 0.431 357 V N 3.371 123.236 119.914 -0.082 0.000 2.540 357 V HA 0.785 4.892 4.120 -0.021 0.000 0.302 357 V C 0.328 176.379 176.094 -0.072 0.000 1.035 357 V CA -0.616 61.621 62.300 -0.105 0.000 0.873 357 V CB 1.910 33.705 31.823 -0.047 0.000 0.992 357 V HN 1.014 nan 8.190 nan 0.000 0.428 358 A N 4.618 127.362 122.820 -0.126 0.000 2.274 358 A HA 0.739 5.046 4.320 -0.021 0.000 0.309 358 A C 0.066 177.709 177.584 0.099 0.000 1.226 358 A CA -0.508 51.533 52.037 0.006 0.000 0.853 358 A CB 0.373 19.394 19.000 0.035 0.000 1.146 358 A HN 0.930 nan 8.150 nan 0.000 0.518 359 E N 1.449 121.708 120.200 0.099 0.000 2.281 359 E HA 0.627 4.964 4.350 -0.021 0.000 0.262 359 E C 0.468 177.111 176.600 0.071 0.000 0.933 359 E CA -0.690 55.765 56.400 0.092 0.000 0.809 359 E CB 1.245 30.980 29.700 0.058 0.000 1.242 359 E HN 1.601 nan 8.360 nan 0.000 0.418 360 G N 0.358 109.164 108.800 0.009 0.000 2.176 360 G HA2 -0.251 3.697 3.960 -0.021 0.000 0.252 360 G HA3 -0.251 3.697 3.960 -0.021 0.000 0.252 360 G C 0.060 174.956 174.900 -0.007 0.000 1.024 360 G CA 0.165 45.222 45.100 -0.072 0.000 0.755 360 G HN 0.390 nan 8.290 nan 0.000 0.507 361 V N 0.107 120.079 119.914 0.097 0.000 2.439 361 V HA 0.284 4.391 4.120 -0.021 0.000 0.271 361 V C 1.169 177.282 176.094 0.031 0.000 1.040 361 V CA 0.982 63.377 62.300 0.158 0.000 1.002 361 V CB 1.080 33.136 31.823 0.390 0.000 1.000 361 V HN 0.554 nan 8.190 nan 0.000 0.477 362 E N 2.021 122.225 120.200 0.006 0.000 2.421 362 E HA 0.091 4.429 4.350 -0.021 0.000 0.209 362 E C 0.703 177.268 176.600 -0.057 0.000 0.871 362 E CA 0.394 56.784 56.400 -0.016 0.000 1.064 362 E CB 1.031 30.744 29.700 0.022 0.000 1.075 362 E HN 0.837 nan 8.360 nan 0.000 0.513 363 T N -2.640 111.889 114.554 -0.041 0.000 2.930 363 T HA 0.391 4.729 4.350 -0.021 0.000 0.290 363 T C 0.928 175.612 174.700 -0.027 0.000 1.052 363 T CA -0.731 61.339 62.100 -0.050 0.000 1.017 363 T CB 1.514 70.359 68.868 -0.038 0.000 1.137 363 T HN -0.106 nan 8.240 nan 0.000 0.511 364 L N 0.307 121.525 121.223 -0.008 0.000 2.093 364 L HA -0.031 4.297 4.340 -0.021 0.000 0.208 364 L C 2.808 179.791 176.870 0.190 0.000 1.085 364 L CA 1.442 56.348 54.840 0.110 0.000 0.755 364 L CB -0.499 41.640 42.059 0.133 0.000 0.904 364 L HN 0.807 nan 8.230 nan 0.000 0.435 365 E N -0.096 120.159 120.200 0.092 0.000 2.110 365 E HA -0.239 4.098 4.350 -0.021 0.000 0.193 365 E C 2.069 178.798 176.600 0.215 0.000 0.988 365 E CA 1.260 57.719 56.400 0.099 0.000 0.804 365 E CB 0.015 29.562 29.700 -0.256 0.000 0.745 365 E HN 0.484 nan 8.360 nan 0.000 0.458 366 E N -0.176 120.113 120.200 0.148 0.000 2.047 366 E HA -0.193 4.144 4.350 -0.021 0.000 0.191 366 E C 1.682 178.470 176.600 0.313 0.000 0.987 366 E CA 1.024 57.569 56.400 0.241 0.000 0.799 366 E CB -0.218 29.597 29.700 0.192 0.000 0.752 366 E HN 0.341 nan 8.360 nan 0.000 0.449 367 W N 1.057 122.387 121.300 0.050 0.000 2.338 367 W HA -0.270 4.377 4.660 -0.022 0.000 0.304 367 W C 2.056 178.552 176.519 -0.039 0.000 1.212 367 W CA 1.126 58.422 57.345 -0.080 0.000 1.264 367 W CB -0.626 28.677 29.460 -0.261 0.000 1.142 367 W HN 0.064 nan 8.180 nan 0.000 0.512 368 C N -0.755 118.435 119.300 -0.183 0.000 2.453 368 C HA -0.179 4.268 4.460 -0.021 0.000 0.277 368 C C 2.343 177.194 174.990 -0.232 0.000 1.262 368 C CA 1.182 59.951 59.018 -0.416 0.000 1.718 368 C CB -1.815 25.821 27.740 -0.173 0.000 2.031 368 C HN 0.538 nan 8.230 nan 0.000 0.480 369 W N 0.667 121.949 121.300 -0.030 0.000 2.436 369 W HA 0.091 4.744 4.660 -0.012 0.000 0.284 369 W C 2.292 178.857 176.519 0.077 0.000 1.225 369 W CA 0.508 57.886 57.345 0.055 0.000 1.271 369 W CB -0.586 28.949 29.460 0.125 0.000 1.114 369 W HN 0.224 nan 8.180 nan 0.000 0.559 370 L N -0.228 121.183 121.223 0.315 0.000 2.093 370 L HA -0.226 4.101 4.340 -0.021 0.000 0.208 370 L C 2.527 179.521 176.870 0.208 0.000 1.085 370 L CA 1.345 56.364 54.840 0.299 0.000 0.755 370 L CB -0.742 41.600 42.059 0.471 0.000 0.904 370 L HN 0.053 nan 8.230 nan 0.000 0.435 371 Q N -0.343 119.506 119.800 0.081 0.000 2.172 371 Q HA -0.171 4.156 4.340 -0.021 0.000 0.200 371 Q C 2.341 178.306 176.000 -0.059 0.000 0.964 371 Q CA 1.597 57.385 55.803 -0.025 0.000 0.855 371 Q CB 0.118 28.631 28.738 -0.374 0.000 0.918 371 Q HN 0.584 nan 8.270 nan 0.000 0.444 372 S N -0.727 114.928 115.700 -0.076 0.000 2.428 372 S HA -0.085 4.372 4.470 -0.021 0.000 0.230 372 S C 1.682 176.287 174.600 0.007 0.000 1.014 372 S CA 0.910 59.062 58.200 -0.080 0.000 0.957 372 S CB -0.163 62.932 63.200 -0.175 0.000 0.784 372 S HN 0.338 nan 8.310 nan 0.000 0.499 373 V N -2.443 117.526 119.914 0.091 0.000 3.596 373 V HA 0.726 4.834 4.120 -0.021 0.000 0.289 373 V C 1.366 177.498 176.094 0.064 0.000 1.336 373 V CA 0.187 62.559 62.300 0.119 0.000 1.137 373 V CB -0.744 31.218 31.823 0.232 0.000 0.966 373 V HN 0.739 nan 8.190 nan 0.000 0.428 374 G N 0.450 109.270 108.800 0.033 0.000 2.192 374 G HA2 -0.149 3.798 3.960 -0.021 0.000 0.193 374 G HA3 -0.149 3.798 3.960 -0.021 0.000 0.193 374 G C -0.113 174.780 174.900 -0.012 0.000 0.999 374 G CA -0.079 45.025 45.100 0.007 0.000 0.659 374 G HN 0.424 nan 8.290 nan 0.000 0.503 375 I N 1.156 121.717 120.570 -0.015 0.000 2.556 375 I HA 0.294 4.451 4.170 -0.021 0.000 0.284 375 I C 1.267 177.285 176.117 -0.165 0.000 1.114 375 I CA 0.100 61.308 61.300 -0.152 0.000 1.418 375 I CB 1.032 38.883 38.000 -0.248 0.000 1.394 375 I HN 0.057 nan 8.210 nan 0.000 0.552 376 R N 5.047 125.408 120.500 -0.232 0.000 2.394 376 R HA 0.396 4.724 4.340 -0.021 0.000 0.220 376 R C -0.104 176.114 176.300 -0.137 0.000 0.887 376 R CA 0.104 56.174 56.100 -0.050 0.000 1.034 376 R CB 0.573 30.876 30.300 0.005 0.000 1.179 376 R HN 0.476 nan 8.270 nan 0.000 0.561 377 L N 1.371 122.333 121.223 -0.435 0.000 2.313 377 L HA 0.513 4.840 4.340 -0.021 0.000 0.283 377 L C -1.028 175.518 176.870 -0.539 0.000 1.013 377 L CA -0.600 54.057 54.840 -0.305 0.000 0.816 377 L CB 1.267 43.229 42.059 -0.160 0.000 1.236 377 L HN -0.203 nan 8.230 nan 0.000 0.419 378 F N 1.462 121.377 119.950 -0.058 0.000 2.556 378 F HA 0.512 5.025 4.527 -0.023 0.000 0.314 378 F C -0.024 175.740 175.800 -0.060 0.000 1.106 378 F CA -0.548 57.428 58.000 -0.040 0.000 0.911 378 F CB 2.145 41.074 39.000 -0.117 0.000 1.190 378 F HN 0.368 nan 8.300 nan 0.000 0.448 379 Q N 1.641 121.581 119.800 0.233 0.000 2.347 379 Q HA 0.766 5.093 4.340 -0.021 0.000 0.271 379 Q C -0.703 175.432 176.000 0.225 0.000 1.064 379 Q CA -0.715 55.194 55.803 0.177 0.000 0.800 379 Q CB 2.680 31.475 28.738 0.095 0.000 1.304 379 Q HN 1.009 nan 8.270 nan 0.000 0.438 380 G N 1.076 110.004 108.800 0.213 0.000 2.336 380 G HA2 0.089 4.036 3.960 -0.021 0.000 0.300 380 G HA3 0.089 4.036 3.960 -0.021 0.000 0.300 380 G C -0.804 174.209 174.900 0.188 0.000 1.375 380 G CA -0.751 44.408 45.100 0.099 0.000 0.885 380 G HN 0.444 nan 8.290 nan 0.000 0.599 381 F N -0.060 119.906 119.950 0.026 0.000 2.365 381 F HA 0.088 4.603 4.527 -0.020 0.000 0.300 381 F C 2.639 178.363 175.800 -0.126 0.000 1.090 381 F CA 0.865 58.846 58.000 -0.031 0.000 1.408 381 F CB -0.578 38.405 39.000 -0.029 0.000 1.060 381 F HN 0.311 nan 8.300 nan 0.000 0.534 382 L N -0.968 120.217 121.223 -0.065 0.000 2.079 382 L HA -0.211 4.117 4.340 -0.021 0.000 0.210 382 L C 1.863 178.393 176.870 -0.566 0.000 1.081 382 L CA 2.007 56.597 54.840 -0.416 0.000 0.752 382 L CB -0.635 40.980 42.059 -0.741 0.000 0.896 382 L HN -0.012 nan 8.230 nan 0.000 0.433 383 F N -2.276 117.587 119.950 -0.145 0.000 2.315 383 F HA 0.286 4.799 4.527 -0.022 0.000 0.284 383 F C 1.211 176.870 175.800 -0.235 0.000 1.049 383 F CA 0.435 58.268 58.000 -0.278 0.000 1.323 383 F CB -0.458 38.350 39.000 -0.321 0.000 1.113 383 F HN -0.048 nan 8.300 nan 0.000 0.544 384 S N -0.211 115.547 115.700 0.097 0.000 2.603 384 S HA 0.485 4.942 4.470 -0.021 0.000 0.274 384 S C -0.823 173.868 174.600 0.153 0.000 1.168 384 S CA -0.784 57.450 58.200 0.056 0.000 0.963 384 S CB 0.881 64.092 63.200 0.018 0.000 1.078 384 S HN 0.056 nan 8.310 nan 0.000 0.477 385 R N 2.883 123.444 120.500 0.101 0.000 2.500 385 R HA 0.427 4.754 4.340 -0.021 0.000 0.275 385 R C -2.537 173.837 176.300 0.123 0.000 1.051 385 R CA -1.939 54.233 56.100 0.119 0.000 1.088 385 R CB 0.264 30.492 30.300 -0.120 0.000 1.063 385 R HN 0.388 nan 8.270 nan 0.000 0.511 386 P HA -0.079 nan 4.420 nan 0.000 0.264 386 P C -0.763 176.588 177.300 0.085 0.000 1.183 386 P CA -0.010 63.178 63.100 0.146 0.000 0.763 386 P CB 0.444 32.245 31.700 0.168 0.000 0.807 387 C N 6.001 125.352 119.300 0.085 0.000 2.322 387 C HA 0.451 4.898 4.460 -0.021 0.000 0.324 387 C C -0.309 174.713 174.990 0.054 0.000 1.249 387 C CA -1.011 58.038 59.018 0.052 0.000 1.453 387 C CB -0.645 27.119 27.740 0.040 0.000 2.145 387 C HN 0.508 nan 8.230 nan 0.000 0.466 388 L N 7.589 128.840 121.223 0.047 0.000 2.500 388 L HA 0.276 4.603 4.340 -0.021 0.000 0.272 388 L C 0.895 177.794 176.870 0.049 0.000 1.149 388 L CA 1.153 56.026 54.840 0.055 0.000 0.897 388 L CB -0.347 41.745 42.059 0.055 0.000 1.178 388 L HN 0.868 nan 8.230 nan 0.000 0.473 389 N N 3.315 122.054 118.700 0.065 0.000 2.735 389 N HA -0.180 4.547 4.740 -0.021 0.000 0.248 389 N C 0.032 175.549 175.510 0.013 0.000 1.083 389 N CA 1.079 54.161 53.050 0.053 0.000 0.703 389 N CB -1.288 37.232 38.487 0.056 0.000 1.005 389 N HN 0.975 nan 8.380 nan 0.000 0.550 390 G N -1.091 107.704 108.800 -0.008 0.000 2.441 390 G HA2 0.530 4.477 3.960 -0.021 0.000 0.294 390 G HA3 0.530 4.477 3.960 -0.021 0.000 0.294 390 G C -1.160 173.691 174.900 -0.082 0.000 1.393 390 G CA -0.914 44.157 45.100 -0.048 0.000 0.796 390 G HN 0.094 nan 8.290 nan 0.000 0.494 391 I N 1.723 122.228 120.570 -0.108 0.000 2.312 391 I HA 0.449 4.607 4.170 -0.021 0.000 0.291 391 I C 1.268 177.389 176.117 0.006 0.000 1.031 391 I CA -0.327 60.913 61.300 -0.100 0.000 1.293 391 I CB 1.253 39.164 38.000 -0.148 0.000 1.403 391 I HN 0.587 nan 8.210 nan 0.000 0.484 392 G N 4.883 113.716 108.800 0.054 0.000 2.599 392 G HA2 0.299 4.247 3.960 -0.021 0.000 0.264 392 G HA3 0.299 4.247 3.960 -0.021 0.000 0.264 392 G C -0.279 174.646 174.900 0.041 0.000 1.200 392 G CA -0.545 44.581 45.100 0.043 0.000 0.896 392 G HN 0.754 nan 8.290 nan 0.000 0.536 393 E N -1.117 119.089 120.200 0.009 0.000 2.366 393 E HA 0.381 4.719 4.350 -0.021 0.000 0.266 393 E C -0.936 175.622 176.600 -0.071 0.000 1.051 393 E CA -0.479 55.913 56.400 -0.012 0.000 0.884 393 E CB 1.205 30.895 29.700 -0.017 0.000 1.006 393 E HN 0.188 nan 8.360 nan 0.000 0.417 394 I N 1.955 122.437 120.570 -0.146 0.000 2.378 394 I HA 0.175 4.332 4.170 -0.021 0.000 0.291 394 I C -0.742 175.067 176.117 -0.513 0.000 0.992 394 I CA -0.610 60.459 61.300 -0.385 0.000 1.154 394 I CB 1.506 39.132 38.000 -0.623 0.000 1.315 394 I HN 0.619 nan 8.210 nan 0.000 0.448 395 C N 5.096 124.134 119.300 -0.436 0.000 2.347 395 C HA 0.399 4.846 4.460 -0.021 0.000 0.353 395 C C -0.473 174.281 174.990 -0.392 0.000 1.273 395 C CA -0.687 58.137 59.018 -0.325 0.000 1.861 395 C CB -0.754 26.866 27.740 -0.199 0.000 2.420 395 C HN 0.693 nan 8.230 nan 0.000 0.542 396 W N 4.388 125.694 121.300 0.010 0.000 2.520 396 W HA 0.417 5.064 4.660 -0.022 0.000 0.323 396 W C -2.039 174.435 176.519 -0.075 0.000 1.062 396 W CA -2.518 54.820 57.345 -0.013 0.000 1.215 396 W CB 0.555 30.018 29.460 0.005 0.000 1.340 396 W HN 0.445 nan 8.180 nan 0.000 0.516 397 P HA 0.065 nan 4.420 nan 0.000 0.271 397 P C -0.505 176.959 177.300 0.273 0.000 1.226 397 P CA 0.210 63.276 63.100 -0.056 0.000 0.765 397 P CB 0.813 32.086 31.700 -0.713 0.000 0.835 398 V N 0.648 120.787 119.914 0.375 0.000 3.019 398 V HA 0.861 4.968 4.120 -0.021 0.000 0.317 398 V C 0.182 176.491 176.094 0.358 0.000 1.094 398 V CA -1.634 60.899 62.300 0.388 0.000 1.000 398 V CB 1.234 33.180 31.823 0.204 0.000 1.060 398 V HN 0.609 nan 8.190 nan 0.000 0.443 399 A N 1.893 124.765 122.820 0.087 0.000 2.445 399 A HA 0.723 5.031 4.320 -0.021 0.000 0.242 399 A C 0.597 178.105 177.584 -0.128 0.000 1.075 399 A CA 0.347 52.231 52.037 -0.255 0.000 0.777 399 A CB -0.309 18.535 19.000 -0.261 0.000 1.013 399 A HN 1.275 nan 8.150 nan 0.000 0.493 400 R N 0.000 120.380 120.500 -0.200 0.000 2.786 400 R HA 0.000 4.327 4.340 -0.021 0.000 0.208 400 R CA 0.000 56.040 56.100 -0.100 0.000 0.921 400 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 400 R HN 0.000 nan 8.270 nan 0.000 0.535