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 1x3n_1_A DATA FIRST_RESID 4 DATA SEQUENCE FPVVLVINCG SSSIKFSVLD VATCDVLMAG IADGMNTENA FLSINGDKPI DATA SEQUENCE NLAHSNYEDA LKAIAFELEK RDLTDSVALI GHRIAHGGEL FTQSVIITDE DATA SEQUENCE IIDNIRRVSP LAPLHNYANL SGIDAARHLF PAVRQVAVFD TSFHQTLAPE DATA SEQUENCE AYLYGLPWEY FSSLGVRRYG FHGTSHRYVS RRAYELLDLD EKDSGLIVAH DATA SEQUENCE LGNGASICAV RNGQSVDTSM GMTPLEGLMM GTRSGDVDFG AMAWIAKETG DATA SEQUENCE QTLSDLERVV NKESGLLGIS GLSSDLRVLE KAWHEGHERA RLAIKTFVHR DATA SEQUENCE IARHIAGHAA SLHRLDGIIF TGGIGENSVL IRQLVIEHLG VLGLTLDVEM DATA SEQUENCE NKQPNSHGER IISANPSQVI CAVIPTNEEK MIALDAIHLG NVKA 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.804 175.800 0.007 0.000 0.967 4 F CA 0.000 58.005 58.000 0.007 0.000 1.383 4 F CB 0.000 39.005 39.000 0.008 0.000 1.145 5 P HA 0.543 nan 4.420 nan 0.000 0.269 5 P C -0.276 177.023 177.300 -0.003 0.000 1.215 5 P CA 0.525 63.626 63.100 0.002 0.000 0.780 5 P CB 2.423 34.123 31.700 0.001 0.000 0.898 6 V N -0.361 119.547 119.914 -0.010 0.000 3.102 6 V HA 0.670 4.792 4.120 0.002 0.000 0.312 6 V C -0.687 175.385 176.094 -0.037 0.000 1.135 6 V CA -0.979 61.310 62.300 -0.017 0.000 1.022 6 V CB 1.992 33.808 31.823 -0.011 0.000 1.056 6 V HN 0.278 nan 8.190 nan 0.000 0.436 7 V N 2.831 122.718 119.914 -0.045 0.000 2.513 7 V HA 0.551 4.673 4.120 0.002 0.000 0.299 7 V C -0.461 175.580 176.094 -0.088 0.000 1.035 7 V CA -0.463 61.794 62.300 -0.072 0.000 0.889 7 V CB 1.463 33.250 31.823 -0.060 0.000 0.988 7 V HN 0.933 nan 8.190 nan 0.000 0.440 8 L N 6.616 127.751 121.223 -0.146 0.000 2.262 8 L HA 0.627 4.969 4.340 0.002 0.000 0.288 8 L C -0.452 176.310 176.870 -0.180 0.000 1.035 8 L CA 0.211 54.954 54.840 -0.161 0.000 0.820 8 L CB 1.319 43.198 42.059 -0.301 0.000 1.204 8 L HN 0.435 nan 8.230 nan 0.000 0.424 9 V N 6.839 126.691 119.914 -0.103 0.000 2.439 9 V HA 0.482 4.604 4.120 0.002 0.000 0.282 9 V C 0.216 176.259 176.094 -0.085 0.000 1.039 9 V CA -0.312 61.913 62.300 -0.124 0.000 0.913 9 V CB 1.419 33.189 31.823 -0.089 0.000 0.983 9 V HN 0.634 nan 8.190 nan 0.000 0.460 10 I N 4.257 124.728 120.570 -0.165 0.000 2.466 10 I HA 0.434 4.606 4.170 0.002 0.000 0.289 10 I C -0.460 175.631 176.117 -0.042 0.000 1.026 10 I CA -0.480 60.768 61.300 -0.088 0.000 1.078 10 I CB 2.048 39.937 38.000 -0.185 0.000 1.249 10 I HN 0.486 nan 8.210 nan 0.000 0.429 11 N N 5.653 124.364 118.700 0.020 0.000 2.696 11 N HA 0.235 4.977 4.740 0.002 0.000 0.246 11 N C -1.338 174.205 175.510 0.055 0.000 1.057 11 N CA -0.261 52.801 53.050 0.020 0.000 0.867 11 N CB 1.176 39.669 38.487 0.011 0.000 1.141 11 N HN 0.549 nan 8.380 nan 0.000 0.517 12 C N 2.850 122.178 119.300 0.047 0.000 2.349 12 C HA 0.719 5.181 4.460 0.002 0.000 0.348 12 C C 1.220 176.233 174.990 0.037 0.000 1.223 12 C CA -0.287 58.759 59.018 0.047 0.000 1.746 12 C CB -1.319 26.393 27.740 -0.047 0.000 2.360 12 C HN 0.698 nan 8.230 nan 0.000 0.533 13 G N 2.808 111.674 108.800 0.110 0.000 2.613 13 G HA2 0.409 4.370 3.960 0.002 0.000 0.303 13 G HA3 0.409 4.370 3.960 0.002 0.000 0.303 13 G C 0.978 175.962 174.900 0.140 0.000 1.312 13 G CA 0.341 45.507 45.100 0.111 0.000 1.036 13 G HN 0.800 nan 8.290 nan 0.000 0.513 14 S N -1.126 114.608 115.700 0.057 0.000 2.399 14 S HA -0.140 4.332 4.470 0.002 0.000 0.231 14 S C 1.767 176.439 174.600 0.120 0.000 1.022 14 S CA 1.778 60.000 58.200 0.036 0.000 0.983 14 S CB -0.219 62.887 63.200 -0.156 0.000 0.803 14 S HN 1.124 nan 8.310 nan 0.000 0.480 15 S N -0.136 115.609 115.700 0.076 0.000 2.819 15 S HA 0.523 4.995 4.470 0.002 0.000 0.249 15 S C 0.201 174.791 174.600 -0.017 0.000 1.030 15 S CA 0.013 58.220 58.200 0.011 0.000 1.052 15 S CB 0.159 63.352 63.200 -0.011 0.000 1.017 15 S HN 0.819 nan 8.310 nan 0.000 0.576 16 S N 0.580 116.318 115.700 0.063 0.000 2.661 16 S HA 0.737 5.209 4.470 0.002 0.000 0.268 16 S C -1.638 173.042 174.600 0.134 0.000 1.162 16 S CA -1.046 57.175 58.200 0.036 0.000 0.817 16 S CB 0.529 63.729 63.200 -0.001 0.000 1.141 16 S HN 0.299 nan 8.310 nan 0.000 0.477 17 I N 0.953 121.586 120.570 0.106 0.000 2.540 17 I HA 0.349 4.521 4.170 0.002 0.000 0.280 17 I C -0.860 175.358 176.117 0.169 0.000 1.083 17 I CA -0.503 60.891 61.300 0.156 0.000 1.080 17 I CB 1.853 39.962 38.000 0.181 0.000 1.205 17 I HN 0.517 nan 8.210 nan 0.000 0.459 18 K N 6.376 126.850 120.400 0.122 0.000 2.172 18 K HA 0.689 5.011 4.320 0.002 0.000 0.276 18 K C -0.883 175.802 176.600 0.141 0.000 1.013 18 K CA -0.413 55.919 56.287 0.075 0.000 0.913 18 K CB 1.543 34.047 32.500 0.007 0.000 1.055 18 K HN 0.457 nan 8.250 nan 0.000 0.461 19 F N -1.931 118.004 119.950 -0.026 0.000 2.645 19 F HA 0.670 5.198 4.527 0.002 0.000 0.310 19 F C -1.099 174.671 175.800 -0.048 0.000 1.102 19 F CA -0.781 57.190 58.000 -0.048 0.000 0.952 19 F CB 1.811 40.785 39.000 -0.043 0.000 1.326 19 F HN 0.287 nan 8.300 nan 0.000 0.456 20 S N 0.954 116.691 115.700 0.062 0.000 2.537 20 S HA 0.680 5.151 4.470 0.002 0.000 0.270 20 S C -1.705 172.940 174.600 0.075 0.000 1.142 20 S CA -0.795 57.384 58.200 -0.034 0.000 0.870 20 S CB 2.071 65.214 63.200 -0.095 0.000 1.112 20 S HN 0.659 nan 8.310 nan 0.000 0.466 21 V N 3.794 123.745 119.914 0.062 0.000 2.326 21 V HA 0.449 4.570 4.120 0.002 0.000 0.281 21 V C -0.580 175.515 176.094 0.002 0.000 1.015 21 V CA -0.513 61.812 62.300 0.042 0.000 0.823 21 V CB 0.641 32.508 31.823 0.073 0.000 1.009 21 V HN 0.673 nan 8.190 nan 0.000 0.436 22 L N 2.629 123.841 121.223 -0.018 0.000 2.334 22 L HA 0.599 4.941 4.340 0.002 0.000 0.275 22 L C -0.009 176.852 176.870 -0.016 0.000 1.036 22 L CA -0.692 54.135 54.840 -0.022 0.000 0.807 22 L CB 1.634 43.673 42.059 -0.034 0.000 1.231 22 L HN 0.483 nan 8.230 nan 0.000 0.438 23 D N 0.959 121.353 120.400 -0.010 0.000 2.390 23 D HA 0.079 4.721 4.640 0.002 0.000 0.249 23 D C 0.780 177.077 176.300 -0.005 0.000 1.144 23 D CA -0.133 53.864 54.000 -0.005 0.000 0.880 23 D CB 1.799 42.598 40.800 -0.001 0.000 1.182 23 D HN 0.245 nan 8.370 nan 0.000 0.451 24 V N 4.087 123.999 119.914 -0.003 0.000 2.515 24 V HA -0.183 3.939 4.120 0.002 0.000 0.250 24 V C 2.117 178.214 176.094 0.006 0.000 1.058 24 V CA 2.072 64.371 62.300 -0.000 0.000 1.064 24 V CB -0.690 31.132 31.823 -0.001 0.000 0.675 24 V HN 0.733 nan 8.190 nan 0.000 0.461 25 A N 0.643 123.466 122.820 0.006 0.000 1.840 25 A HA -0.173 4.148 4.320 0.002 0.000 0.214 25 A C 2.383 179.974 177.584 0.011 0.000 1.198 25 A CA 2.346 54.388 52.037 0.008 0.000 0.608 25 A CB -0.811 18.193 19.000 0.007 0.000 0.839 25 A HN 0.587 nan 8.150 nan 0.000 0.443 26 T N -6.720 107.839 114.554 0.008 0.000 3.040 26 T HA 0.166 4.517 4.350 0.002 0.000 0.250 26 T C 0.735 175.441 174.700 0.009 0.000 1.058 26 T CA 0.638 62.743 62.100 0.010 0.000 0.988 26 T CB -0.604 68.268 68.868 0.006 0.000 0.993 26 T HN 0.794 nan 8.240 nan 0.000 0.519 27 C N 2.023 121.326 119.300 0.004 0.000 4.326 27 C HA -0.134 4.327 4.460 0.002 0.000 0.284 27 C C 0.257 175.240 174.990 -0.012 0.000 1.419 27 C CA 0.327 59.344 59.018 -0.002 0.000 1.920 27 C CB -2.434 25.311 27.740 0.009 0.000 1.306 27 C HN 0.653 nan 8.230 nan 0.000 0.786 28 D N -0.073 120.321 120.400 -0.009 0.000 2.339 28 D HA 0.369 5.010 4.640 0.002 0.000 0.245 28 D C 0.272 176.559 176.300 -0.021 0.000 1.115 28 D CA 0.118 54.109 54.000 -0.015 0.000 0.917 28 D CB 1.157 41.952 40.800 -0.009 0.000 1.192 28 D HN 0.196 nan 8.370 nan 0.000 0.428 29 V N 2.940 122.837 119.914 -0.029 0.000 2.488 29 V HA 0.050 4.172 4.120 0.002 0.000 0.277 29 V C 1.352 177.433 176.094 -0.022 0.000 1.046 29 V CA 0.027 62.307 62.300 -0.034 0.000 0.986 29 V CB 1.057 32.849 31.823 -0.052 0.000 0.989 29 V HN 0.419 nan 8.190 nan 0.000 0.475 30 L N 4.253 125.469 121.223 -0.010 0.000 2.575 30 L HA 0.449 4.790 4.340 0.002 0.000 0.228 30 L C 0.438 177.314 176.870 0.010 0.000 1.075 30 L CA 0.520 55.361 54.840 0.002 0.000 0.867 30 L CB 0.299 42.365 42.059 0.011 0.000 1.097 30 L HN 0.610 nan 8.230 nan 0.000 0.485 31 M N -0.155 119.450 119.600 0.008 0.000 2.449 31 M HA 0.604 5.086 4.480 0.002 0.000 0.291 31 M C -2.260 174.004 176.300 -0.060 0.000 1.148 31 M CA -0.356 54.955 55.300 0.018 0.000 0.925 31 M CB 2.297 34.961 32.600 0.106 0.000 1.767 31 M HN -0.112 nan 8.290 nan 0.000 0.503 32 A N 2.344 125.051 122.820 -0.188 0.000 2.527 32 A HA 1.079 5.401 4.320 0.002 0.000 0.293 32 A C -0.645 176.506 177.584 -0.721 0.000 1.117 32 A CA 0.013 51.761 52.037 -0.480 0.000 0.723 32 A CB 2.032 20.854 19.000 -0.297 0.000 1.313 32 A HN 1.279 nan 8.150 nan 0.000 0.411 33 G N -1.022 107.060 108.800 -1.196 0.000 2.489 33 G HA2 0.619 4.581 3.960 0.002 0.000 0.305 33 G HA3 0.619 4.581 3.960 0.002 0.000 0.305 33 G C -1.747 172.899 174.900 -0.423 0.000 1.311 33 G CA 0.212 44.857 45.100 -0.759 0.000 0.813 33 G HN 1.744 nan 8.290 nan 0.000 0.480 34 I N -0.736 119.844 120.570 0.018 0.000 2.744 34 I HA 0.576 4.748 4.170 0.002 0.000 0.285 34 I C -1.096 175.082 176.117 0.101 0.000 1.530 34 I CA -0.866 60.489 61.300 0.091 0.000 1.064 34 I CB 1.583 39.592 38.000 0.014 0.000 1.429 34 I HN 1.097 nan 8.210 nan 0.000 0.425 35 A N 6.409 129.271 122.820 0.070 0.000 2.280 35 A HA 0.531 4.852 4.320 0.002 0.000 0.320 35 A C -0.704 176.751 177.584 -0.215 0.000 1.366 35 A CA -0.418 51.583 52.037 -0.061 0.000 0.938 35 A CB 0.390 19.385 19.000 -0.009 0.000 1.157 35 A HN 0.739 nan 8.150 nan 0.000 0.536 36 D N 1.665 121.749 120.400 -0.527 0.000 2.385 36 D HA 0.513 5.154 4.640 0.002 0.000 0.254 36 D C 1.065 176.976 176.300 -0.648 0.000 1.053 36 D CA 0.934 54.577 54.000 -0.595 0.000 0.992 36 D CB 1.546 41.935 40.800 -0.685 0.000 1.145 36 D HN 1.058 nan 8.370 nan 0.000 0.523 37 G N 1.545 110.124 108.800 -0.370 0.000 2.246 37 G HA2 -0.213 3.749 3.960 0.002 0.000 0.273 37 G HA3 -0.213 3.749 3.960 0.002 0.000 0.273 37 G C 0.463 175.243 174.900 -0.200 0.000 1.055 37 G CA 0.094 45.061 45.100 -0.222 0.000 0.851 37 G HN 0.271 nan 8.290 nan 0.000 0.500 38 M N -0.101 119.367 119.600 -0.221 0.000 2.245 38 M HA 0.350 4.832 4.480 0.002 0.000 0.344 38 M C 1.608 177.767 176.300 -0.236 0.000 1.170 38 M CA 1.325 56.457 55.300 -0.281 0.000 1.135 38 M CB -0.895 31.459 32.600 -0.410 0.000 1.574 38 M HN 1.586 nan 8.290 nan 0.000 0.452 39 N N -0.357 118.198 118.700 -0.242 0.000 2.900 39 N HA -0.174 4.568 4.740 0.002 0.000 0.240 39 N C 0.436 175.891 175.510 -0.093 0.000 0.953 39 N CA 1.711 54.666 53.050 -0.159 0.000 0.950 39 N CB -2.444 35.959 38.487 -0.140 0.000 1.102 39 N HN 1.123 nan 8.380 nan 0.000 0.593 40 T N -2.576 111.925 114.554 -0.088 0.000 2.927 40 T HA 0.800 5.151 4.350 0.002 0.000 0.281 40 T C 1.354 176.034 174.700 -0.034 0.000 0.998 40 T CA 1.273 63.344 62.100 -0.049 0.000 1.019 40 T CB 0.361 69.206 68.868 -0.038 0.000 1.061 40 T HN 1.508 nan 8.240 nan 0.000 0.518 41 E N -0.351 119.841 120.200 -0.014 0.000 2.515 41 E HA 0.282 4.633 4.350 0.002 0.000 0.201 41 E C 0.743 177.348 176.600 0.009 0.000 1.071 41 E CA 0.924 57.321 56.400 -0.004 0.000 0.880 41 E CB -1.226 28.474 29.700 0.001 0.000 0.828 41 E HN 1.171 nan 8.360 nan 0.000 0.540 42 N N -0.338 118.372 118.700 0.018 0.000 2.609 42 N HA 0.668 5.410 4.740 0.002 0.000 0.268 42 N C -0.576 174.972 175.510 0.063 0.000 1.106 42 N CA 0.062 53.146 53.050 0.057 0.000 0.823 42 N CB 1.292 39.827 38.487 0.081 0.000 1.263 42 N HN 0.763 nan 8.380 nan 0.000 0.533 43 A N 1.343 124.184 122.820 0.036 0.000 2.343 43 A HA 0.943 5.265 4.320 0.002 0.000 0.316 43 A C -0.555 177.052 177.584 0.039 0.000 1.104 43 A CA -0.647 51.360 52.037 -0.050 0.000 0.768 43 A CB 0.231 19.167 19.000 -0.108 0.000 1.213 43 A HN 1.387 nan 8.150 nan 0.000 0.456 44 F N 0.550 120.500 119.950 -0.001 0.000 2.611 44 F HA 0.833 5.362 4.527 0.003 0.000 0.324 44 F C -1.062 174.754 175.800 0.027 0.000 1.061 44 F CA -1.637 56.370 58.000 0.011 0.000 0.954 44 F CB 1.699 40.705 39.000 0.011 0.000 1.301 44 F HN 0.473 nan 8.300 nan 0.000 0.482 45 L N 2.295 123.687 121.223 0.282 0.000 2.406 45 L HA 0.758 5.100 4.340 0.002 0.000 0.270 45 L C -0.803 176.224 176.870 0.262 0.000 0.982 45 L CA -0.267 54.696 54.840 0.204 0.000 0.843 45 L CB 1.328 43.467 42.059 0.134 0.000 1.225 45 L HN 1.104 nan 8.230 nan 0.000 0.412 46 S N 6.535 122.399 115.700 0.275 0.000 2.474 46 S HA 0.580 5.051 4.470 0.002 0.000 0.320 46 S C -0.267 174.410 174.600 0.128 0.000 1.067 46 S CA -0.577 57.740 58.200 0.195 0.000 1.127 46 S CB 0.145 63.467 63.200 0.204 0.000 0.971 46 S HN 0.568 nan 8.310 nan 0.000 0.472 47 I N 3.063 123.706 120.570 0.122 0.000 2.371 47 I HA 0.117 4.289 4.170 0.002 0.000 0.290 47 I C 0.343 176.480 176.117 0.034 0.000 1.028 47 I CA -0.557 60.800 61.300 0.095 0.000 1.345 47 I CB 0.788 38.884 38.000 0.161 0.000 1.407 47 I HN 0.763 nan 8.210 nan 0.000 0.501 48 N N 4.385 123.072 118.700 -0.021 0.000 2.707 48 N HA -0.265 4.477 4.740 0.002 0.000 0.245 48 N C 0.959 176.463 175.510 -0.009 0.000 1.103 48 N CA 1.295 54.330 53.050 -0.026 0.000 0.882 48 N CB -1.450 37.031 38.487 -0.010 0.000 1.160 48 N HN 1.140 nan 8.380 nan 0.000 0.587 49 G N 0.526 109.331 108.800 0.008 0.000 2.171 49 G HA2 -0.263 3.698 3.960 0.002 0.000 0.238 49 G HA3 -0.263 3.698 3.960 0.002 0.000 0.238 49 G C 0.324 175.229 174.900 0.009 0.000 1.039 49 G CA 0.581 45.688 45.100 0.011 0.000 0.759 49 G HN 0.682 nan 8.290 nan 0.000 0.501 50 D N -1.049 119.362 120.400 0.018 0.000 2.366 50 D HA 0.402 5.043 4.640 0.002 0.000 0.205 50 D C 1.037 177.345 176.300 0.013 0.000 1.022 50 D CA 1.207 55.214 54.000 0.013 0.000 0.868 50 D CB 0.212 41.021 40.800 0.016 0.000 0.953 50 D HN 1.339 nan 8.370 nan 0.000 0.514 51 K N 1.296 121.711 120.400 0.025 0.000 2.713 51 K HA 0.418 4.740 4.320 0.002 0.000 0.304 51 K C -3.098 173.526 176.600 0.040 0.000 1.240 51 K CA -1.096 55.204 56.287 0.021 0.000 1.080 51 K CB 0.105 32.619 32.500 0.023 0.000 1.387 51 K HN -0.199 nan 8.250 nan 0.000 0.527 52 P HA 0.141 nan 4.420 nan 0.000 0.252 52 P C 0.860 178.212 177.300 0.085 0.000 1.183 52 P CA 0.450 63.582 63.100 0.053 0.000 0.973 52 P CB -0.219 31.385 31.700 -0.161 0.000 0.990 53 I N 1.248 121.893 120.570 0.125 0.000 3.494 53 I HA 0.371 4.542 4.170 0.002 0.000 0.266 53 I C 0.960 177.148 176.117 0.120 0.000 1.264 53 I CA 0.110 61.469 61.300 0.098 0.000 1.230 53 I CB -0.808 37.247 38.000 0.091 0.000 1.420 53 I HN 0.447 nan 8.210 nan 0.000 0.675 54 N N -0.137 118.613 118.700 0.083 0.000 2.284 54 N HA 0.944 5.685 4.740 0.002 0.000 0.300 54 N C -0.558 174.985 175.510 0.055 0.000 1.047 54 N CA 0.332 53.430 53.050 0.080 0.000 0.821 54 N CB 1.594 40.114 38.487 0.054 0.000 1.337 54 N HN 2.566 nan 8.380 nan 0.000 0.482 55 L N -0.394 120.859 121.223 0.050 0.000 3.447 55 L HA 0.876 5.218 4.340 0.002 0.000 0.353 55 L C 0.968 177.842 176.870 0.006 0.000 1.338 55 L CA 0.038 54.889 54.840 0.019 0.000 0.899 55 L CB -1.059 41.005 42.059 0.008 0.000 1.332 55 L HN 1.618 nan 8.230 nan 0.000 0.608 56 A N -0.856 121.977 122.820 0.021 0.000 2.603 56 A HA 0.448 4.769 4.320 0.002 0.000 0.235 56 A C 1.476 179.055 177.584 -0.008 0.000 1.035 56 A CA 1.996 54.040 52.037 0.012 0.000 0.755 56 A CB -1.107 17.907 19.000 0.024 0.000 0.954 56 A HN 2.646 nan 8.150 nan 0.000 0.511 57 H N -1.415 117.641 119.070 -0.022 0.000 2.819 57 H HA 0.211 4.768 4.556 0.002 0.000 0.323 57 H C 0.436 175.741 175.328 -0.037 0.000 1.243 57 H CA 1.427 57.457 56.048 -0.030 0.000 1.163 57 H CB -1.995 27.757 29.762 -0.017 0.000 1.493 57 H HN 2.610 nan 8.280 nan 0.000 0.434 58 S N 0.674 116.339 115.700 -0.058 0.000 2.500 58 S HA 0.692 5.164 4.470 0.002 0.000 0.301 58 S C 0.420 174.959 174.600 -0.101 0.000 1.092 58 S CA -0.323 57.842 58.200 -0.059 0.000 1.030 58 S CB 0.873 64.045 63.200 -0.048 0.000 1.031 58 S HN 1.449 nan 8.310 nan 0.000 0.483 59 N N -0.092 118.564 118.700 -0.072 0.000 2.364 59 N HA 0.318 5.060 4.740 0.002 0.000 0.264 59 N C 0.374 175.833 175.510 -0.085 0.000 1.263 59 N CA -0.352 52.644 53.050 -0.090 0.000 0.959 59 N CB -0.161 38.331 38.487 0.007 0.000 1.204 59 N HN 0.568 nan 8.380 nan 0.000 0.550 60 Y N -1.636 118.666 120.300 0.004 0.000 2.193 60 Y HA -0.202 4.349 4.550 0.002 0.000 0.285 60 Y C 2.363 178.273 175.900 0.017 0.000 1.166 60 Y CA 1.751 59.856 58.100 0.008 0.000 1.181 60 Y CB -0.114 38.353 38.460 0.011 0.000 0.976 60 Y HN 0.728 nan 8.280 nan 0.000 0.520 61 E N -0.040 120.266 120.200 0.176 0.000 2.152 61 E HA -0.176 4.176 4.350 0.002 0.000 0.192 61 E C 1.369 178.014 176.600 0.075 0.000 0.983 61 E CA 1.082 57.558 56.400 0.127 0.000 0.818 61 E CB 0.066 29.849 29.700 0.139 0.000 0.758 61 E HN 0.438 nan 8.360 nan 0.000 0.467 62 D N 0.303 120.730 120.400 0.046 0.000 2.123 62 D HA -0.113 4.529 4.640 0.002 0.000 0.200 62 D C 1.835 178.139 176.300 0.007 0.000 0.976 62 D CA 1.193 55.202 54.000 0.015 0.000 0.831 62 D CB -0.231 40.568 40.800 -0.002 0.000 0.974 62 D HN 0.248 nan 8.370 nan 0.000 0.469 63 A N 0.796 123.618 122.820 0.002 0.000 1.908 63 A HA -0.147 4.175 4.320 0.002 0.000 0.218 63 A C 2.211 179.798 177.584 0.004 0.000 1.181 63 A CA 0.985 53.019 52.037 -0.005 0.000 0.627 63 A CB -0.704 18.283 19.000 -0.021 0.000 0.818 63 A HN 0.209 nan 8.150 nan 0.000 0.445 64 L N -0.584 120.659 121.223 0.034 0.000 2.217 64 L HA -0.014 4.328 4.340 0.002 0.000 0.211 64 L C 2.848 179.726 176.870 0.013 0.000 1.107 64 L CA 2.129 56.985 54.840 0.026 0.000 0.783 64 L CB -0.408 41.706 42.059 0.091 0.000 0.919 64 L HN 0.423 nan 8.230 nan 0.000 0.442 65 K N -0.540 119.866 120.400 0.010 0.000 2.062 65 K HA 0.061 4.382 4.320 0.002 0.000 0.205 65 K C 2.145 178.730 176.600 -0.026 0.000 1.051 65 K CA 1.267 57.546 56.287 -0.015 0.000 0.941 65 K CB -1.433 31.059 32.500 -0.013 0.000 0.719 65 K HN 0.500 nan 8.250 nan 0.000 0.440 66 A N 1.153 123.961 122.820 -0.020 0.000 1.883 66 A HA -0.044 4.277 4.320 0.002 0.000 0.217 66 A C 2.450 180.012 177.584 -0.037 0.000 1.186 66 A CA 1.691 53.718 52.037 -0.016 0.000 0.624 66 A CB -0.436 18.563 19.000 -0.001 0.000 0.822 66 A HN 0.508 nan 8.150 nan 0.000 0.444 67 I N -0.245 120.273 120.570 -0.087 0.000 2.179 67 I HA -0.298 3.873 4.170 0.002 0.000 0.242 67 I C 2.978 179.010 176.117 -0.141 0.000 1.088 67 I CA 1.110 62.278 61.300 -0.220 0.000 1.357 67 I CB -0.429 37.291 38.000 -0.465 0.000 1.051 67 I HN 0.364 nan 8.210 nan 0.000 0.409 68 A N 0.738 123.532 122.820 -0.042 0.000 1.940 68 A HA -0.234 4.088 4.320 0.002 0.000 0.219 68 A C 2.599 180.186 177.584 0.005 0.000 1.176 68 A CA 2.275 54.342 52.037 0.049 0.000 0.631 68 A CB -1.598 17.394 19.000 -0.014 0.000 0.814 68 A HN 0.449 nan 8.150 nan 0.000 0.446 69 F N -0.160 119.778 119.950 -0.020 0.000 2.186 69 F HA -0.072 4.457 4.527 0.002 0.000 0.299 69 F C 2.303 178.106 175.800 0.004 0.000 1.090 69 F CA 1.775 59.767 58.000 -0.013 0.000 1.307 69 F CB -0.759 38.232 39.000 -0.014 0.000 1.019 69 F HN 0.344 nan 8.300 nan 0.000 0.489 70 E N 0.420 120.623 120.200 0.006 0.000 2.150 70 E HA -0.104 4.248 4.350 0.002 0.000 0.193 70 E C 2.274 178.897 176.600 0.038 0.000 0.985 70 E CA 1.053 57.470 56.400 0.028 0.000 0.814 70 E CB -0.565 29.162 29.700 0.046 0.000 0.752 70 E HN 0.721 nan 8.360 nan 0.000 0.466 71 L N 0.442 121.683 121.223 0.031 0.000 2.109 71 L HA -0.113 4.229 4.340 0.002 0.000 0.207 71 L C 2.736 179.637 176.870 0.051 0.000 1.086 71 L CA 1.546 56.416 54.840 0.051 0.000 0.760 71 L CB -0.870 41.227 42.059 0.064 0.000 0.910 71 L HN 0.124 nan 8.230 nan 0.000 0.437 72 E N 1.222 121.446 120.200 0.041 0.000 2.107 72 E HA -0.169 4.183 4.350 0.002 0.000 0.191 72 E C 2.413 179.027 176.600 0.023 0.000 0.982 72 E CA 1.488 57.906 56.400 0.030 0.000 0.809 72 E CB -0.707 29.000 29.700 0.010 0.000 0.756 72 E HN 0.521 nan 8.360 nan 0.000 0.459 73 K N 0.776 121.189 120.400 0.022 0.000 2.360 73 K HA -0.042 4.279 4.320 0.002 0.000 0.201 73 K C 2.063 178.678 176.600 0.025 0.000 1.046 73 K CA 1.280 57.579 56.287 0.020 0.000 0.945 73 K CB -0.414 32.099 32.500 0.021 0.000 0.750 73 K HN 0.470 nan 8.250 nan 0.000 0.464 74 R N 0.132 120.651 120.500 0.031 0.000 2.586 74 R HA 0.120 4.461 4.340 0.002 0.000 0.336 74 R C -0.746 175.572 176.300 0.031 0.000 1.060 74 R CA -0.019 56.100 56.100 0.032 0.000 1.079 74 R CB 0.303 30.628 30.300 0.041 0.000 1.317 74 R HN 0.353 nan 8.270 nan 0.000 0.568 75 D N 1.022 121.439 120.400 0.028 0.000 2.811 75 D HA -0.220 4.421 4.640 0.002 0.000 0.231 75 D C 0.667 176.987 176.300 0.033 0.000 1.157 75 D CA 0.800 54.817 54.000 0.028 0.000 0.716 75 D CB -0.801 40.012 40.800 0.022 0.000 1.077 75 D HN 0.382 nan 8.370 nan 0.000 0.428 76 L N -0.581 120.667 121.223 0.042 0.000 2.253 76 L HA -0.056 4.285 4.340 0.002 0.000 0.205 76 L C 2.539 179.446 176.870 0.061 0.000 1.078 76 L CA 0.902 55.770 54.840 0.046 0.000 0.805 76 L CB -0.267 41.821 42.059 0.049 0.000 0.963 76 L HN -0.017 nan 8.230 nan 0.000 0.459 77 T N -0.168 114.436 114.554 0.083 0.000 2.718 77 T HA -0.264 4.088 4.350 0.002 0.000 0.266 77 T C 1.200 175.969 174.700 0.115 0.000 1.033 77 T CA 1.881 64.062 62.100 0.134 0.000 1.151 77 T CB -0.276 68.654 68.868 0.103 0.000 0.853 77 T HN 0.343 nan 8.240 nan 0.000 0.466 78 D N 0.223 120.665 120.400 0.069 0.000 2.347 78 D HA 0.094 4.735 4.640 0.002 0.000 0.213 78 D C 1.721 178.049 176.300 0.046 0.000 0.985 78 D CA 0.434 54.467 54.000 0.055 0.000 0.879 78 D CB 0.083 40.905 40.800 0.037 0.000 0.919 78 D HN 0.317 nan 8.370 nan 0.000 0.526 79 S N -0.120 115.604 115.700 0.041 0.000 2.540 79 S HA 0.077 4.549 4.470 0.002 0.000 0.218 79 S C 0.824 175.433 174.600 0.014 0.000 0.977 79 S CA -0.264 57.951 58.200 0.025 0.000 0.918 79 S CB 1.154 64.365 63.200 0.019 0.000 0.806 79 S HN -0.027 nan 8.310 nan 0.000 0.496 80 V N 3.111 123.036 119.914 0.019 0.000 2.400 80 V HA 0.171 4.292 4.120 0.002 0.000 0.263 80 V C 1.147 177.231 176.094 -0.017 0.000 1.026 80 V CA 0.204 62.488 62.300 -0.027 0.000 1.077 80 V CB 0.008 31.788 31.823 -0.071 0.000 1.054 80 V HN 0.456 nan 8.190 nan 0.000 0.477 81 A N 6.097 128.902 122.820 -0.025 0.000 2.169 81 A HA 0.528 4.849 4.320 0.002 0.000 0.210 81 A C 0.529 178.098 177.584 -0.026 0.000 1.168 81 A CA 0.435 52.465 52.037 -0.012 0.000 0.813 81 A CB 0.254 19.250 19.000 -0.005 0.000 0.861 81 A HN 0.614 nan 8.150 nan 0.000 0.481 82 L N -0.713 120.475 121.223 -0.059 0.000 2.465 82 L HA 0.588 4.930 4.340 0.002 0.000 0.257 82 L C -1.375 175.416 176.870 -0.133 0.000 0.988 82 L CA -0.533 54.266 54.840 -0.068 0.000 0.827 82 L CB 2.419 44.451 42.059 -0.045 0.000 1.397 82 L HN 0.054 nan 8.230 nan 0.000 0.410 83 I N 0.707 121.193 120.570 -0.139 0.000 2.499 83 I HA 0.522 4.694 4.170 0.002 0.000 0.288 83 I C -0.088 175.902 176.117 -0.212 0.000 1.048 83 I CA -0.468 60.691 61.300 -0.234 0.000 1.062 83 I CB 2.213 40.043 38.000 -0.283 0.000 1.238 83 I HN 0.642 nan 8.210 nan 0.000 0.426 84 G N 4.502 113.140 108.800 -0.270 0.000 2.368 84 G HA2 0.510 4.471 3.960 0.002 0.000 0.320 84 G HA3 0.510 4.471 3.960 0.002 0.000 0.320 84 G C -0.924 173.765 174.900 -0.352 0.000 1.158 84 G CA -0.277 44.690 45.100 -0.222 0.000 0.912 84 G HN 0.553 nan 8.290 nan 0.000 0.456 85 H N 1.403 120.377 119.070 -0.159 0.000 2.466 85 H HA 0.320 4.878 4.556 0.003 0.000 0.338 85 H C -0.217 174.969 175.328 -0.237 0.000 1.091 85 H CA -0.508 55.431 56.048 -0.182 0.000 1.207 85 H CB 2.374 32.016 29.762 -0.201 0.000 1.466 85 H HN 0.511 nan 8.280 nan 0.000 0.493 86 R N 3.945 124.395 120.500 -0.084 0.000 2.221 86 R HA 0.253 4.594 4.340 0.002 0.000 0.327 86 R C -0.809 175.399 176.300 -0.154 0.000 1.033 86 R CA -0.546 55.476 56.100 -0.131 0.000 0.887 86 R CB 0.196 30.449 30.300 -0.078 0.000 1.057 86 R HN 0.392 nan 8.270 nan 0.000 0.455 87 I N 4.701 125.114 120.570 -0.262 0.000 2.378 87 I HA 0.214 4.385 4.170 0.002 0.000 0.291 87 I C 1.171 177.267 176.117 -0.036 0.000 0.992 87 I CA -0.491 60.676 61.300 -0.222 0.000 1.154 87 I CB 0.975 38.668 38.000 -0.511 0.000 1.315 87 I HN 0.850 nan 8.210 nan 0.000 0.448 88 A N 5.643 128.479 122.820 0.026 0.000 1.877 88 A HA -0.131 4.191 4.320 0.002 0.000 0.216 88 A C 0.877 178.592 177.584 0.218 0.000 1.186 88 A CA 1.604 53.688 52.037 0.079 0.000 0.620 88 A CB -0.195 18.825 19.000 0.034 0.000 0.822 88 A HN 0.743 nan 8.150 nan 0.000 0.443 89 H N -1.982 117.173 119.070 0.141 0.000 2.689 89 H HA 0.475 5.032 4.556 0.003 0.000 0.346 89 H C 0.319 175.734 175.328 0.145 0.000 1.037 89 H CA 0.075 56.208 56.048 0.142 0.000 1.234 89 H CB 1.546 31.343 29.762 0.058 0.000 1.572 89 H HN 0.110 nan 8.280 nan 0.000 0.524 90 G N 2.273 111.279 108.800 0.344 0.000 3.453 90 G HA2 0.339 4.300 3.960 0.002 0.000 0.263 90 G HA3 0.339 4.300 3.960 0.002 0.000 0.263 90 G C 0.870 175.886 174.900 0.192 0.000 1.060 90 G CA 0.294 45.556 45.100 0.271 0.000 0.793 90 G HN 0.989 nan 8.290 nan 0.000 0.532 91 G N 1.236 110.138 108.800 0.170 0.000 2.602 91 G HA2 -0.333 3.628 3.960 0.002 0.000 0.306 91 G HA3 -0.333 3.628 3.960 0.002 0.000 0.306 91 G C 0.642 175.613 174.900 0.117 0.000 1.301 91 G CA 0.524 45.589 45.100 -0.057 0.000 0.974 91 G HN 0.395 nan 8.290 nan 0.000 0.547 92 E N 0.137 120.395 120.200 0.097 0.000 2.474 92 E HA 0.294 4.645 4.350 0.002 0.000 0.195 92 E C 2.444 178.961 176.600 -0.137 0.000 1.039 92 E CA -0.106 56.310 56.400 0.027 0.000 0.881 92 E CB 0.190 29.899 29.700 0.016 0.000 0.970 92 E HN 0.437 nan 8.360 nan 0.000 0.486 93 L N -0.238 120.823 121.223 -0.270 0.000 2.209 93 L HA 0.098 4.440 4.340 0.002 0.000 0.207 93 L C 0.358 176.696 176.870 -0.887 0.000 1.094 93 L CA 0.617 55.098 54.840 -0.599 0.000 0.790 93 L CB 0.069 41.642 42.059 -0.810 0.000 0.932 93 L HN 0.038 nan 8.230 nan 0.000 0.447 94 F N -0.324 119.429 119.950 -0.328 0.000 2.426 94 F HA 0.218 4.746 4.527 0.002 0.000 0.348 94 F C 1.122 176.762 175.800 -0.267 0.000 1.124 94 F CA -0.636 57.086 58.000 -0.464 0.000 1.008 94 F CB 1.480 39.728 39.000 -1.253 0.000 1.139 94 F HN -0.197 nan 8.300 nan 0.000 0.452 95 T N -1.375 113.171 114.554 -0.013 0.000 3.010 95 T HA 0.268 4.619 4.350 0.002 0.000 0.257 95 T C -0.012 174.738 174.700 0.084 0.000 1.020 95 T CA -0.061 62.052 62.100 0.022 0.000 0.938 95 T CB -0.051 68.815 68.868 -0.003 0.000 1.049 95 T HN 0.685 nan 8.240 nan 0.000 0.522 96 Q N -0.327 119.552 119.800 0.132 0.000 2.685 96 Q HA 0.621 4.962 4.340 0.002 0.000 0.301 96 Q C -1.524 174.635 176.000 0.266 0.000 0.924 96 Q CA -1.074 54.831 55.803 0.169 0.000 0.755 96 Q CB 0.808 29.616 28.738 0.116 0.000 1.470 96 Q HN -0.039 nan 8.270 nan 0.000 0.434 97 S N 0.459 116.293 115.700 0.223 0.000 2.576 97 S HA 0.523 4.995 4.470 0.002 0.000 0.276 97 S C -0.046 174.688 174.600 0.223 0.000 1.339 97 S CA -0.309 58.031 58.200 0.234 0.000 1.039 97 S CB 0.864 64.129 63.200 0.109 0.000 0.902 97 S HN 0.601 nan 8.310 nan 0.000 0.516 98 V N 0.562 120.620 119.914 0.239 0.000 3.102 98 V HA 0.633 4.755 4.120 0.002 0.000 0.312 98 V C -0.540 175.630 176.094 0.127 0.000 1.135 98 V CA -1.212 61.209 62.300 0.201 0.000 1.022 98 V CB 1.358 33.350 31.823 0.282 0.000 1.056 98 V HN 0.768 nan 8.190 nan 0.000 0.436 99 I N 2.519 123.157 120.570 0.114 0.000 2.471 99 I HA 0.288 4.460 4.170 0.002 0.000 0.286 99 I C 0.148 176.313 176.117 0.079 0.000 1.079 99 I CA -0.078 61.270 61.300 0.081 0.000 1.398 99 I CB 0.928 38.972 38.000 0.074 0.000 1.403 99 I HN 0.505 nan 8.210 nan 0.000 0.530 100 I N 6.769 127.370 120.570 0.052 0.000 2.533 100 I HA 0.065 4.236 4.170 0.002 0.000 0.284 100 I C 0.733 176.875 176.117 0.042 0.000 1.109 100 I CA 0.418 61.739 61.300 0.035 0.000 1.412 100 I CB 0.384 38.375 38.000 -0.014 0.000 1.396 100 I HN 0.682 nan 8.210 nan 0.000 0.543 101 T N 0.221 114.808 114.554 0.055 0.000 2.831 101 T HA 0.274 4.625 4.350 0.002 0.000 0.287 101 T C 0.582 175.312 174.700 0.049 0.000 1.070 101 T CA -0.816 61.315 62.100 0.051 0.000 1.010 101 T CB 1.707 70.612 68.868 0.061 0.000 1.264 101 T HN 0.415 nan 8.240 nan 0.000 0.532 102 D N 0.139 120.565 120.400 0.043 0.000 2.149 102 D HA -0.128 4.513 4.640 0.002 0.000 0.198 102 D C 1.680 178.013 176.300 0.055 0.000 0.990 102 D CA 1.439 55.462 54.000 0.040 0.000 0.839 102 D CB 0.017 40.837 40.800 0.034 0.000 0.948 102 D HN 0.812 nan 8.370 nan 0.000 0.460 103 E N 0.357 120.596 120.200 0.065 0.000 2.051 103 E HA -0.159 4.192 4.350 0.002 0.000 0.192 103 E C 2.134 178.810 176.600 0.127 0.000 0.991 103 E CA 0.627 57.074 56.400 0.077 0.000 0.799 103 E CB 0.119 29.861 29.700 0.069 0.000 0.748 103 E HN 0.073 nan 8.360 nan 0.000 0.449 104 I N 1.394 122.059 120.570 0.158 0.000 2.226 104 I HA -0.267 3.905 4.170 0.002 0.000 0.245 104 I C 2.492 178.727 176.117 0.197 0.000 1.100 104 I CA 1.136 62.589 61.300 0.255 0.000 1.374 104 I CB -1.025 37.096 38.000 0.202 0.000 1.057 104 I HN 0.274 nan 8.210 nan 0.000 0.413 105 I N 0.810 121.439 120.570 0.098 0.000 2.179 105 I HA -0.311 3.860 4.170 0.002 0.000 0.242 105 I C 2.205 178.375 176.117 0.089 0.000 1.088 105 I CA 1.426 62.761 61.300 0.058 0.000 1.357 105 I CB -0.465 37.545 38.000 0.016 0.000 1.051 105 I HN 0.185 nan 8.210 nan 0.000 0.409 106 D N 0.908 121.361 120.400 0.089 0.000 2.104 106 D HA -0.174 4.468 4.640 0.002 0.000 0.194 106 D C 1.917 178.282 176.300 0.108 0.000 0.994 106 D CA 1.207 55.256 54.000 0.081 0.000 0.830 106 D CB -0.513 40.324 40.800 0.060 0.000 0.959 106 D HN 0.306 nan 8.370 nan 0.000 0.452 107 N N 0.489 119.287 118.700 0.164 0.000 2.188 107 N HA -0.060 4.681 4.740 0.002 0.000 0.184 107 N C 2.107 177.800 175.510 0.305 0.000 1.018 107 N CA 0.369 53.540 53.050 0.201 0.000 0.858 107 N CB -0.173 38.453 38.487 0.231 0.000 0.989 107 N HN 0.288 nan 8.380 nan 0.000 0.426 108 I N 0.650 121.420 120.570 0.334 0.000 2.361 108 I HA -0.205 3.967 4.170 0.002 0.000 0.251 108 I C 2.487 178.682 176.117 0.130 0.000 1.133 108 I CA 0.778 62.225 61.300 0.244 0.000 1.413 108 I CB -0.070 37.996 38.000 0.111 0.000 1.073 108 I HN 0.030 nan 8.210 nan 0.000 0.424 109 R N 0.906 121.476 120.500 0.117 0.000 2.092 109 R HA -0.082 4.260 4.340 0.002 0.000 0.231 109 R C 2.397 178.753 176.300 0.094 0.000 1.119 109 R CA 1.145 57.313 56.100 0.115 0.000 0.970 109 R CB -0.053 30.314 30.300 0.111 0.000 0.864 109 R HN 0.215 nan 8.270 nan 0.000 0.440 110 R N -0.498 120.048 120.500 0.076 0.000 2.096 110 R HA -0.090 4.251 4.340 0.002 0.000 0.235 110 R C 2.010 178.315 176.300 0.008 0.000 1.127 110 R CA 1.657 57.780 56.100 0.039 0.000 0.968 110 R CB -0.144 30.168 30.300 0.020 0.000 0.861 110 R HN 0.259 nan 8.270 nan 0.000 0.440 111 V N -3.146 116.774 119.914 0.010 0.000 3.608 111 V HA 0.104 4.226 4.120 0.002 0.000 0.269 111 V C 1.646 177.653 176.094 -0.144 0.000 1.245 111 V CA 0.723 62.984 62.300 -0.064 0.000 1.138 111 V CB 0.679 32.488 31.823 -0.024 0.000 0.841 111 V HN 0.026 nan 8.190 nan 0.000 0.451 112 S N 1.709 117.335 115.700 -0.122 0.000 2.420 112 S HA -0.077 4.395 4.470 0.002 0.000 0.237 112 S C -0.255 174.180 174.600 -0.275 0.000 1.023 112 S CA 2.328 60.346 58.200 -0.302 0.000 0.991 112 S CB -1.194 61.711 63.200 -0.491 0.000 0.792 112 S HN 0.575 nan 8.310 nan 0.000 0.488 113 P HA -0.003 nan 4.420 nan 0.000 0.225 113 P C 0.927 178.162 177.300 -0.108 0.000 1.148 113 P CA 0.780 63.852 63.100 -0.047 0.000 0.779 113 P CB -0.080 31.618 31.700 -0.003 0.000 0.780 114 L N -2.175 118.903 121.223 -0.241 0.000 2.418 114 L HA 0.117 4.459 4.340 0.002 0.000 0.218 114 L C 1.025 177.739 176.870 -0.260 0.000 1.125 114 L CA 0.392 55.014 54.840 -0.364 0.000 0.835 114 L CB -0.223 41.293 42.059 -0.905 0.000 0.953 114 L HN -0.091 nan 8.230 nan 0.000 0.454 115 A N -1.348 121.359 122.820 -0.189 0.000 3.464 115 A HA 0.405 4.727 4.320 0.002 0.000 0.243 115 A C -2.096 175.427 177.584 -0.102 0.000 1.100 115 A CA -0.743 51.273 52.037 -0.036 0.000 0.957 115 A CB 0.073 19.111 19.000 0.063 0.000 1.340 115 A HN -0.071 nan 8.150 nan 0.000 0.645 116 P HA -0.290 nan 4.420 nan 0.000 0.209 116 P C 2.413 179.702 177.300 -0.019 0.000 1.080 116 P CA 3.373 66.452 63.100 -0.036 0.000 0.971 116 P CB 0.149 31.918 31.700 0.115 0.000 0.768 117 L N -0.365 120.880 121.223 0.037 0.000 1.963 117 L HA -0.309 4.033 4.340 0.002 0.000 0.220 117 L C 2.676 179.465 176.870 -0.135 0.000 1.076 117 L CA 2.814 57.623 54.840 -0.051 0.000 0.772 117 L CB -2.678 39.247 42.059 -0.223 0.000 0.892 117 L HN 0.198 nan 8.230 nan 0.000 0.435 118 H N -0.584 118.461 119.070 -0.042 0.000 2.289 118 H HA -0.200 4.357 4.556 0.002 0.000 0.296 118 H C 2.316 177.575 175.328 -0.114 0.000 1.091 118 H CA 1.966 57.975 56.048 -0.064 0.000 1.274 118 H CB -0.328 29.395 29.762 -0.064 0.000 1.364 118 H HN 0.610 nan 8.280 nan 0.000 0.490 119 N N 0.364 119.018 118.700 -0.077 0.000 2.166 119 N HA -0.130 4.611 4.740 0.002 0.000 0.186 119 N C 1.836 177.219 175.510 -0.211 0.000 1.019 119 N CA 0.915 53.854 53.050 -0.185 0.000 0.856 119 N CB -0.489 37.821 38.487 -0.294 0.000 0.993 119 N HN 0.411 nan 8.380 nan 0.000 0.426 120 Y N 0.133 120.407 120.300 -0.044 0.000 2.242 120 Y HA -0.104 4.448 4.550 0.002 0.000 0.291 120 Y C 2.342 178.139 175.900 -0.171 0.000 1.137 120 Y CA 0.682 58.733 58.100 -0.082 0.000 1.181 120 Y CB -0.150 38.277 38.460 -0.054 0.000 0.989 120 Y HN 0.081 nan 8.280 nan 0.000 0.527 121 A N 0.615 123.384 122.820 -0.086 0.000 1.933 121 A HA -0.226 4.096 4.320 0.002 0.000 0.218 121 A C 1.823 179.187 177.584 -0.365 0.000 1.175 121 A CA 1.920 53.731 52.037 -0.377 0.000 0.628 121 A CB -0.912 17.936 19.000 -0.255 0.000 0.814 121 A HN 0.598 nan 8.150 nan 0.000 0.444 122 N N -0.215 118.374 118.700 -0.185 0.000 2.120 122 N HA -0.086 4.656 4.740 0.002 0.000 0.188 122 N C 1.603 177.003 175.510 -0.184 0.000 1.024 122 N CA 1.255 54.214 53.050 -0.153 0.000 0.852 122 N CB -0.261 38.158 38.487 -0.114 0.000 1.003 122 N HN 0.425 nan 8.380 nan 0.000 0.424 123 L N 0.474 121.609 121.223 -0.146 0.000 2.093 123 L HA -0.102 4.239 4.340 0.002 0.000 0.208 123 L C 2.379 179.153 176.870 -0.160 0.000 1.085 123 L CA 0.750 55.512 54.840 -0.129 0.000 0.755 123 L CB -0.308 41.740 42.059 -0.019 0.000 0.904 123 L HN 0.122 nan 8.230 nan 0.000 0.435 124 S N 0.163 115.749 115.700 -0.192 0.000 2.359 124 S HA -0.175 4.296 4.470 0.002 0.000 0.224 124 S C 2.039 176.537 174.600 -0.170 0.000 1.035 124 S CA 1.432 59.513 58.200 -0.198 0.000 1.018 124 S CB -0.751 62.216 63.200 -0.388 0.000 0.876 124 S HN 0.617 nan 8.310 nan 0.000 0.448 125 G N 1.279 109.952 108.800 -0.212 0.000 2.442 125 G HA2 -0.147 3.815 3.960 0.002 0.000 0.219 125 G HA3 -0.147 3.815 3.960 0.002 0.000 0.219 125 G C 1.341 176.216 174.900 -0.040 0.000 1.141 125 G CA 0.651 45.718 45.100 -0.055 0.000 0.763 125 G HN 0.484 nan 8.290 nan 0.000 0.554 126 I N 0.316 120.718 120.570 -0.279 0.000 2.286 126 I HA -0.097 4.075 4.170 0.002 0.000 0.245 126 I C 2.381 178.347 176.117 -0.252 0.000 1.104 126 I CA 1.226 62.221 61.300 -0.508 0.000 1.397 126 I CB -0.195 37.462 38.000 -0.571 0.000 1.072 126 I HN 0.090 nan 8.210 nan 0.000 0.417 127 D N 0.812 121.074 120.400 -0.230 0.000 2.123 127 D HA -0.173 4.469 4.640 0.002 0.000 0.196 127 D C 2.198 178.247 176.300 -0.417 0.000 0.992 127 D CA 1.558 55.366 54.000 -0.319 0.000 0.833 127 D CB 0.070 40.721 40.800 -0.248 0.000 0.954 127 D HN 0.322 nan 8.370 nan 0.000 0.455 128 A N 0.297 123.021 122.820 -0.161 0.000 1.898 128 A HA 0.062 4.383 4.320 0.002 0.000 0.216 128 A C 2.264 179.901 177.584 0.087 0.000 1.181 128 A CA 1.850 53.882 52.037 -0.009 0.000 0.620 128 A CB -0.892 18.159 19.000 0.086 0.000 0.819 128 A HN 0.260 nan 8.150 nan 0.000 0.442 129 A N -0.207 122.693 122.820 0.135 0.000 1.933 129 A HA -0.159 4.162 4.320 0.002 0.000 0.218 129 A C 2.239 179.988 177.584 0.275 0.000 1.175 129 A CA 1.404 53.614 52.037 0.287 0.000 0.628 129 A CB -0.452 18.753 19.000 0.341 0.000 0.814 129 A HN 0.461 nan 8.150 nan 0.000 0.444 130 R N -0.968 119.591 120.500 0.097 0.000 2.092 130 R HA -0.110 4.231 4.340 0.002 0.000 0.231 130 R C 1.975 178.361 176.300 0.143 0.000 1.119 130 R CA 1.673 57.822 56.100 0.081 0.000 0.970 130 R CB -0.758 29.523 30.300 -0.032 0.000 0.864 130 R HN 0.804 nan 8.270 nan 0.000 0.440 131 H N 0.409 119.515 119.070 0.060 0.000 2.326 131 H HA -0.009 4.548 4.556 0.002 0.000 0.301 131 H C 2.165 177.471 175.328 -0.035 0.000 1.081 131 H CA 0.983 57.039 56.048 0.013 0.000 1.334 131 H CB 0.075 29.840 29.762 0.006 0.000 1.385 131 H HN 0.050 nan 8.280 nan 0.000 0.504 132 L N -0.306 120.966 121.223 0.081 0.000 2.313 132 L HA -0.043 4.299 4.340 0.002 0.000 0.214 132 L C -0.025 176.478 176.870 -0.611 0.000 1.119 132 L CA 0.629 55.305 54.840 -0.274 0.000 0.809 132 L CB 0.286 42.139 42.059 -0.343 0.000 0.933 132 L HN 0.196 nan 8.230 nan 0.000 0.449 133 F N -1.870 118.105 119.950 0.042 0.000 2.566 133 F HA 0.322 4.850 4.527 0.002 0.000 0.347 133 F C -1.764 174.056 175.800 0.033 0.000 1.515 133 F CA -1.698 56.319 58.000 0.027 0.000 1.103 133 F CB 0.038 39.047 39.000 0.015 0.000 1.385 133 F HN -0.215 nan 8.300 nan 0.000 0.560 134 P HA -0.257 nan 4.420 nan 0.000 0.216 134 P C 1.559 178.915 177.300 0.094 0.000 1.157 134 P CA 2.007 65.169 63.100 0.103 0.000 0.880 134 P CB 0.322 32.060 31.700 0.063 0.000 0.791 135 A N -1.507 121.367 122.820 0.090 0.000 2.238 135 A HA 0.126 4.448 4.320 0.002 0.000 0.208 135 A C 0.673 178.305 177.584 0.080 0.000 1.177 135 A CA 0.281 52.362 52.037 0.073 0.000 0.804 135 A CB -0.584 18.451 19.000 0.058 0.000 0.823 135 A HN 0.034 nan 8.150 nan 0.000 0.482 136 V N 0.609 120.589 119.914 0.110 0.000 2.439 136 V HA 0.305 4.427 4.120 0.002 0.000 0.282 136 V C 0.554 176.682 176.094 0.058 0.000 1.039 136 V CA -0.879 61.471 62.300 0.082 0.000 0.913 136 V CB 1.201 33.078 31.823 0.090 0.000 0.983 136 V HN 0.585 nan 8.190 nan 0.000 0.460 137 R N 3.770 124.291 120.500 0.035 0.000 2.623 137 R HA 0.229 4.570 4.340 0.002 0.000 0.271 137 R C -0.266 176.047 176.300 0.022 0.000 1.043 137 R CA 0.564 56.682 56.100 0.030 0.000 1.083 137 R CB 0.345 30.659 30.300 0.023 0.000 0.974 137 R HN 0.793 nan 8.270 nan 0.000 0.436 138 Q N 2.525 122.348 119.800 0.039 0.000 2.372 138 Q HA 0.495 4.836 4.340 0.002 0.000 0.273 138 Q C -1.469 174.564 176.000 0.055 0.000 1.078 138 Q CA -1.118 54.718 55.803 0.055 0.000 0.806 138 Q CB 2.637 31.443 28.738 0.113 0.000 1.332 138 Q HN 0.535 nan 8.270 nan 0.000 0.435 139 V N -1.503 118.439 119.914 0.048 0.000 3.001 139 V HA 1.006 5.127 4.120 0.002 0.000 0.314 139 V C -1.458 174.619 176.094 -0.030 0.000 1.099 139 V CA -0.695 61.615 62.300 0.017 0.000 0.989 139 V CB 1.847 33.678 31.823 0.012 0.000 1.040 139 V HN 0.846 nan 8.190 nan 0.000 0.434 140 A N 3.281 126.022 122.820 -0.130 0.000 2.318 140 A HA 0.865 5.187 4.320 0.002 0.000 0.324 140 A C -0.805 176.455 177.584 -0.541 0.000 1.170 140 A CA -0.632 51.158 52.037 -0.412 0.000 0.810 140 A CB 1.617 20.227 19.000 -0.650 0.000 1.198 140 A HN 1.488 nan 8.150 nan 0.000 0.484 141 V N 2.959 122.525 119.914 -0.580 0.000 2.407 141 V HA 0.424 4.546 4.120 0.002 0.000 0.291 141 V C -1.175 174.632 176.094 -0.480 0.000 1.018 141 V CA -0.296 61.787 62.300 -0.361 0.000 0.842 141 V CB 0.651 32.377 31.823 -0.160 0.000 0.996 141 V HN 0.682 nan 8.190 nan 0.000 0.426 142 F N 2.112 122.024 119.950 -0.063 0.000 2.408 142 F HA 0.429 4.958 4.527 0.003 0.000 0.344 142 F C 1.354 177.142 175.800 -0.020 0.000 1.112 142 F CA -0.877 57.093 58.000 -0.049 0.000 1.096 142 F CB 0.760 39.734 39.000 -0.043 0.000 1.129 142 F HN 0.422 nan 8.300 nan 0.000 0.486 143 D N 0.763 121.244 120.400 0.136 0.000 2.378 143 D HA -0.101 4.541 4.640 0.002 0.000 0.222 143 D C 1.958 178.296 176.300 0.063 0.000 0.980 143 D CA 1.411 55.473 54.000 0.103 0.000 0.907 143 D CB 0.023 40.913 40.800 0.149 0.000 0.899 143 D HN 0.671 nan 8.370 nan 0.000 0.527 144 T N -3.121 111.458 114.554 0.041 0.000 2.990 144 T HA -0.017 4.335 4.350 0.002 0.000 0.249 144 T C 2.016 176.716 174.700 -0.001 0.000 1.039 144 T CA 0.577 62.631 62.100 -0.078 0.000 1.036 144 T CB 0.025 68.746 68.868 -0.245 0.000 0.994 144 T HN 0.021 nan 8.240 nan 0.000 0.489 145 S N 1.649 117.400 115.700 0.085 0.000 2.383 145 S HA -0.138 4.334 4.470 0.002 0.000 0.229 145 S C 1.679 176.326 174.600 0.078 0.000 1.030 145 S CA 0.724 58.977 58.200 0.089 0.000 1.002 145 S CB -1.157 62.138 63.200 0.159 0.000 0.829 145 S HN 0.387 nan 8.310 nan 0.000 0.467 146 F N 3.347 123.206 119.950 -0.152 0.000 2.202 146 F HA -0.093 4.435 4.527 0.003 0.000 0.301 146 F C 2.184 177.872 175.800 -0.187 0.000 1.082 146 F CA 1.390 59.275 58.000 -0.191 0.000 1.313 146 F CB -0.485 38.356 39.000 -0.265 0.000 1.024 146 F HN 0.295 nan 8.300 nan 0.000 0.495 147 H N -0.735 118.314 119.070 -0.036 0.000 2.547 147 H HA 0.099 4.656 4.556 0.002 0.000 0.266 147 H C 1.726 176.967 175.328 -0.145 0.000 0.988 147 H CA 0.374 56.325 56.048 -0.161 0.000 1.147 147 H CB -0.224 29.472 29.762 -0.111 0.000 1.365 147 H HN 0.331 nan 8.280 nan 0.000 0.589 148 Q N 0.620 120.403 119.800 -0.027 0.000 2.541 148 Q HA -0.043 4.299 4.340 0.002 0.000 0.215 148 Q C 1.494 177.464 176.000 -0.049 0.000 0.977 148 Q CA 0.830 56.609 55.803 -0.040 0.000 0.934 148 Q CB -0.179 28.544 28.738 -0.025 0.000 0.988 148 Q HN 0.599 nan 8.270 nan 0.000 0.521 149 T N -2.984 111.521 114.554 -0.081 0.000 3.100 149 T HA 0.127 4.479 4.350 0.002 0.000 0.253 149 T C 0.768 175.445 174.700 -0.039 0.000 1.118 149 T CA -0.326 61.732 62.100 -0.072 0.000 1.058 149 T CB 0.104 68.895 68.868 -0.129 0.000 0.953 149 T HN -0.082 nan 8.240 nan 0.000 0.515 150 L N 2.423 123.638 121.223 -0.013 0.000 2.485 150 L HA 0.470 4.811 4.340 0.002 0.000 0.275 150 L C 0.878 177.811 176.870 0.104 0.000 1.207 150 L CA -0.019 54.834 54.840 0.022 0.000 0.855 150 L CB -0.094 41.989 42.059 0.040 0.000 1.114 150 L HN 0.347 nan 8.230 nan 0.000 0.485 151 A N 5.626 128.424 122.820 -0.037 0.000 2.313 151 A HA 0.444 4.766 4.320 0.002 0.000 0.261 151 A C -1.585 175.708 177.584 -0.485 0.000 1.090 151 A CA -0.934 51.025 52.037 -0.131 0.000 0.807 151 A CB -0.291 18.619 19.000 -0.150 0.000 1.055 151 A HN 0.720 nan 8.150 nan 0.000 0.492 152 P HA -0.216 nan 4.420 nan 0.000 0.215 152 P C 1.249 177.978 177.300 -0.953 0.000 1.153 152 P CA 1.834 64.079 63.100 -1.425 0.000 0.853 152 P CB 0.006 31.326 31.700 -0.633 0.000 0.788 153 E N -0.178 119.716 120.200 -0.510 0.000 2.209 153 E HA -0.165 4.187 4.350 0.002 0.000 0.196 153 E C 1.606 178.002 176.600 -0.339 0.000 0.993 153 E CA 1.445 57.639 56.400 -0.342 0.000 0.819 153 E CB -0.728 28.837 29.700 -0.225 0.000 0.745 153 E HN 0.170 nan 8.360 nan 0.000 0.477 154 A N 0.498 123.094 122.820 -0.373 0.000 2.169 154 A HA 0.062 4.384 4.320 0.002 0.000 0.210 154 A C 1.416 178.826 177.584 -0.290 0.000 1.168 154 A CA 0.339 52.203 52.037 -0.289 0.000 0.813 154 A CB -0.289 18.583 19.000 -0.213 0.000 0.861 154 A HN 0.532 nan 8.150 nan 0.000 0.481 155 Y N -1.925 118.172 120.300 -0.337 0.000 2.445 155 Y HA 0.598 5.149 4.550 0.002 0.000 0.247 155 Y C 0.151 175.710 175.900 -0.569 0.000 1.129 155 Y CA -1.316 56.519 58.100 -0.442 0.000 1.251 155 Y CB -0.583 37.640 38.460 -0.394 0.000 1.176 155 Y HN -0.012 nan 8.280 nan 0.000 0.522 156 L N 1.407 122.338 121.223 -0.486 0.000 2.395 156 L HA 0.227 4.569 4.340 0.002 0.000 0.269 156 L C -0.647 175.983 176.870 -0.400 0.000 1.133 156 L CA -0.620 53.966 54.840 -0.424 0.000 0.812 156 L CB 0.497 42.314 42.059 -0.404 0.000 1.125 156 L HN 0.069 nan 8.230 nan 0.000 0.452 157 Y N -0.197 120.039 120.300 -0.106 0.000 2.488 157 Y HA 0.297 4.848 4.550 0.003 0.000 0.325 157 Y C 1.147 177.012 175.900 -0.057 0.000 1.204 157 Y CA -0.579 57.477 58.100 -0.074 0.000 1.229 157 Y CB 1.377 39.797 38.460 -0.067 0.000 1.274 157 Y HN 0.573 nan 8.280 nan 0.000 0.493 158 G N 1.662 110.544 108.800 0.137 0.000 3.279 158 G HA2 0.196 4.158 3.960 0.002 0.000 0.230 158 G HA3 0.196 4.158 3.960 0.002 0.000 0.230 158 G C 0.021 174.949 174.900 0.048 0.000 1.230 158 G CA -0.090 45.050 45.100 0.067 0.000 0.891 158 G HN 0.334 nan 8.290 nan 0.000 0.518 159 L N -0.073 121.178 121.223 0.047 0.000 2.456 159 L HA 0.333 4.674 4.340 0.002 0.000 0.257 159 L C -1.806 175.130 176.870 0.110 0.000 1.162 159 L CA -2.027 52.786 54.840 -0.045 0.000 0.808 159 L CB 0.646 42.570 42.059 -0.224 0.000 1.136 159 L HN -0.094 nan 8.230 nan 0.000 0.466 160 P HA -0.150 nan 4.420 nan 0.000 0.265 160 P C 0.213 177.786 177.300 0.455 0.000 1.187 160 P CA 0.094 63.402 63.100 0.347 0.000 0.766 160 P CB 0.367 32.331 31.700 0.441 0.000 0.820 161 W N 3.347 124.777 121.300 0.216 0.000 2.308 161 W HA -0.328 4.334 4.660 0.002 0.000 0.301 161 W C 1.911 178.571 176.519 0.235 0.000 1.220 161 W CA 2.538 60.022 57.345 0.233 0.000 1.240 161 W CB -0.520 29.037 29.460 0.163 0.000 1.142 161 W HN 0.519 nan 8.180 nan 0.000 0.521 162 E N 0.332 120.666 120.200 0.223 0.000 2.097 162 E HA -0.296 4.055 4.350 0.002 0.000 0.196 162 E C 1.538 178.058 176.600 -0.133 0.000 1.000 162 E CA 1.968 58.356 56.400 -0.019 0.000 0.804 162 E CB -1.677 27.973 29.700 -0.084 0.000 0.740 162 E HN 0.586 nan 8.360 nan 0.000 0.454 163 Y N -0.823 119.469 120.300 -0.013 0.000 2.256 163 Y HA -0.017 4.534 4.550 0.002 0.000 0.288 163 Y C 2.228 178.113 175.900 -0.024 0.000 1.155 163 Y CA 1.570 59.663 58.100 -0.011 0.000 1.203 163 Y CB -0.419 38.056 38.460 0.025 0.000 0.980 163 Y HN 0.458 nan 8.280 nan 0.000 0.530 164 F N 0.719 120.606 119.950 -0.105 0.000 2.123 164 F HA -0.109 4.419 4.527 0.002 0.000 0.289 164 F C 2.579 178.175 175.800 -0.341 0.000 1.099 164 F CA 1.267 59.114 58.000 -0.255 0.000 1.234 164 F CB -1.112 37.604 39.000 -0.472 0.000 1.034 164 F HN -0.013 nan 8.300 nan 0.000 0.479 165 S N 0.224 115.292 115.700 -1.054 0.000 2.382 165 S HA -0.131 4.340 4.470 0.002 0.000 0.228 165 S C 2.257 176.570 174.600 -0.479 0.000 1.027 165 S CA 1.666 59.307 58.200 -0.931 0.000 0.991 165 S CB -1.424 61.415 63.200 -0.602 0.000 0.823 165 S HN 0.628 nan 8.310 nan 0.000 0.469 166 S N 1.954 117.463 115.700 -0.317 0.000 2.355 166 S HA 0.426 4.898 4.470 0.002 0.000 0.216 166 S C 1.909 176.414 174.600 -0.158 0.000 1.037 166 S CA 0.833 58.914 58.200 -0.200 0.000 0.955 166 S CB -0.586 62.515 63.200 -0.164 0.000 0.877 166 S HN 0.409 nan 8.310 nan 0.000 0.488 167 L N 0.932 122.082 121.223 -0.123 0.000 2.591 167 L HA 0.272 4.614 4.340 0.002 0.000 0.228 167 L C 1.537 178.404 176.870 -0.005 0.000 1.133 167 L CA 0.318 55.132 54.840 -0.044 0.000 0.880 167 L CB -0.327 41.739 42.059 0.013 0.000 1.033 167 L HN 0.542 nan 8.230 nan 0.000 0.450 168 G N 0.923 109.686 108.800 -0.062 0.000 2.225 168 G HA2 -0.258 3.704 3.960 0.002 0.000 0.267 168 G HA3 -0.258 3.704 3.960 0.002 0.000 0.267 168 G C 0.189 175.210 174.900 0.202 0.000 1.024 168 G CA 0.108 45.219 45.100 0.018 0.000 0.784 168 G HN 0.151 nan 8.290 nan 0.000 0.507 169 V N 1.226 121.276 119.914 0.227 0.000 2.427 169 V HA 0.640 4.761 4.120 0.002 0.000 0.268 169 V C 0.793 177.092 176.094 0.342 0.000 1.046 169 V CA 0.856 63.326 62.300 0.284 0.000 0.970 169 V CB 0.330 32.296 31.823 0.238 0.000 1.001 169 V HN 0.909 nan 8.190 nan 0.000 0.476 170 R N 3.637 124.294 120.500 0.261 0.000 2.728 170 R HA 0.549 4.891 4.340 0.002 0.000 0.274 170 R C -0.726 175.493 176.300 -0.135 0.000 1.030 170 R CA -1.139 54.971 56.100 0.017 0.000 0.876 170 R CB 1.356 31.529 30.300 -0.212 0.000 1.259 170 R HN 0.450 nan 8.270 nan 0.000 0.468 171 R N 0.675 120.951 120.500 -0.373 0.000 2.543 171 R HA 0.160 4.502 4.340 0.002 0.000 0.277 171 R C -0.669 175.354 176.300 -0.461 0.000 1.074 171 R CA 0.199 56.131 56.100 -0.280 0.000 1.076 171 R CB 0.402 30.494 30.300 -0.347 0.000 0.993 171 R HN 0.742 nan 8.270 nan 0.000 0.459 172 Y N 2.092 122.314 120.300 -0.130 0.000 2.769 172 Y HA 0.302 4.853 4.550 0.002 0.000 0.266 172 Y C 0.896 176.538 175.900 -0.430 0.000 1.091 172 Y CA 0.883 58.814 58.100 -0.281 0.000 1.272 172 Y CB 0.290 38.533 38.460 -0.361 0.000 1.469 172 Y HN 0.966 nan 8.280 nan 0.000 0.475 173 G N 0.313 108.833 108.800 -0.467 0.000 2.712 173 G HA2 -0.090 3.872 3.960 0.002 0.000 0.686 173 G HA3 -0.090 3.872 3.960 0.002 0.000 0.686 173 G C -1.053 173.349 174.900 -0.830 0.000 1.321 173 G CA -0.695 44.089 45.100 -0.526 0.000 0.813 173 G HN 0.080 nan 8.290 nan 0.000 0.599 174 F N -1.567 118.477 119.950 0.157 0.000 2.849 174 F HA 0.728 5.256 4.527 0.002 0.000 0.341 174 F C 1.226 177.153 175.800 0.212 0.000 1.185 174 F CA 0.219 58.265 58.000 0.076 0.000 1.007 174 F CB 1.043 39.912 39.000 -0.219 0.000 1.454 174 F HN 0.857 nan 8.300 nan 0.000 0.518 175 H N -1.537 117.671 119.070 0.231 0.000 3.080 175 H HA -0.171 4.386 4.556 0.003 0.000 0.254 175 H C 1.510 176.838 175.328 -0.001 0.000 1.179 175 H CA 0.141 56.127 56.048 -0.103 0.000 1.144 175 H CB -1.264 28.271 29.762 -0.378 0.000 1.261 175 H HN 0.829 nan 8.280 nan 0.000 0.333 176 G N -0.315 108.597 108.800 0.187 0.000 2.442 176 G HA2 -0.304 3.657 3.960 0.002 0.000 0.219 176 G HA3 -0.304 3.657 3.960 0.002 0.000 0.219 176 G C 1.605 176.460 174.900 -0.074 0.000 1.141 176 G CA 1.505 46.613 45.100 0.012 0.000 0.763 176 G HN 0.480 nan 8.290 nan 0.000 0.554 177 T N 0.390 114.908 114.554 -0.060 0.000 2.777 177 T HA -0.102 4.250 4.350 0.002 0.000 0.266 177 T C 2.644 177.285 174.700 -0.098 0.000 1.040 177 T CA 1.514 63.558 62.100 -0.094 0.000 1.141 177 T CB -0.254 68.576 68.868 -0.063 0.000 0.868 177 T HN 0.337 nan 8.240 nan 0.000 0.444 178 S N 0.421 116.053 115.700 -0.114 0.000 2.345 178 S HA -0.158 4.313 4.470 0.002 0.000 0.220 178 S C 1.873 176.439 174.600 -0.057 0.000 1.031 178 S CA 1.323 59.467 58.200 -0.093 0.000 0.996 178 S CB -0.439 62.608 63.200 -0.255 0.000 0.882 178 S HN 0.678 nan 8.310 nan 0.000 0.445 179 H N 0.237 119.285 119.070 -0.037 0.000 2.387 179 H HA -0.018 4.540 4.556 0.002 0.000 0.299 179 H C 2.531 177.652 175.328 -0.345 0.000 1.099 179 H CA 1.794 57.820 56.048 -0.037 0.000 1.315 179 H CB -0.033 29.849 29.762 0.199 0.000 1.380 179 H HN 0.289 nan 8.280 nan 0.000 0.513 180 R N -0.145 119.972 120.500 -0.638 0.000 2.062 180 R HA -0.193 4.149 4.340 0.002 0.000 0.231 180 R C 2.140 178.218 176.300 -0.370 0.000 1.136 180 R CA 1.624 57.114 56.100 -1.016 0.000 0.948 180 R CB -0.433 29.272 30.300 -0.991 0.000 0.845 180 R HN 0.358 nan 8.270 nan 0.000 0.430 181 Y N 0.743 120.874 120.300 -0.282 0.000 2.097 181 Y HA -0.250 4.301 4.550 0.002 0.000 0.282 181 Y C 1.995 177.814 175.900 -0.135 0.000 1.152 181 Y CA 1.947 59.949 58.100 -0.163 0.000 1.136 181 Y CB -0.464 37.924 38.460 -0.119 0.000 0.975 181 Y HN -0.116 nan 8.280 nan 0.000 0.498 182 V N 0.397 120.260 119.914 -0.085 0.000 2.343 182 V HA -0.330 3.791 4.120 0.002 0.000 0.247 182 V C 2.628 178.564 176.094 -0.264 0.000 1.051 182 V CA 2.221 64.432 62.300 -0.147 0.000 1.036 182 V CB -1.200 30.640 31.823 0.029 0.000 0.654 182 V HN 0.680 nan 8.190 nan 0.000 0.451 183 S N 0.304 115.860 115.700 -0.240 0.000 2.382 183 S HA -0.204 4.267 4.470 0.002 0.000 0.228 183 S C 2.066 176.253 174.600 -0.689 0.000 1.027 183 S CA 0.838 58.805 58.200 -0.388 0.000 0.991 183 S CB -0.413 62.692 63.200 -0.158 0.000 0.823 183 S HN 0.454 nan 8.310 nan 0.000 0.469 184 R N 1.693 121.955 120.500 -0.397 0.000 2.083 184 R HA 0.119 4.461 4.340 0.002 0.000 0.237 184 R C 2.441 178.566 176.300 -0.291 0.000 1.137 184 R CA 1.141 57.110 56.100 -0.219 0.000 0.951 184 R CB -0.899 29.310 30.300 -0.150 0.000 0.851 184 R HN 0.407 nan 8.270 nan 0.000 0.434 185 R N 0.732 120.985 120.500 -0.411 0.000 2.120 185 R HA 0.016 4.357 4.340 0.002 0.000 0.234 185 R C 2.122 178.280 176.300 -0.237 0.000 1.123 185 R CA 1.351 57.255 56.100 -0.326 0.000 0.975 185 R CB -0.926 29.129 30.300 -0.409 0.000 0.866 185 R HN 0.274 nan 8.270 nan 0.000 0.446 186 A N 0.281 122.901 122.820 -0.334 0.000 1.933 186 A HA -0.154 4.168 4.320 0.002 0.000 0.218 186 A C 2.003 179.477 177.584 -0.183 0.000 1.175 186 A CA 1.022 52.896 52.037 -0.271 0.000 0.628 186 A CB -0.733 18.065 19.000 -0.336 0.000 0.814 186 A HN 0.392 nan 8.150 nan 0.000 0.444 187 Y N -0.231 120.050 120.300 -0.033 0.000 2.207 187 Y HA -0.224 4.328 4.550 0.002 0.000 0.287 187 Y C 2.624 178.513 175.900 -0.018 0.000 1.156 187 Y CA 1.402 59.491 58.100 -0.018 0.000 1.182 187 Y CB -0.108 38.343 38.460 -0.015 0.000 0.979 187 Y HN 0.404 nan 8.280 nan 0.000 0.521 188 E N -0.111 120.142 120.200 0.088 0.000 2.033 188 E HA -0.176 4.175 4.350 0.002 0.000 0.189 188 E C 2.038 178.652 176.600 0.025 0.000 0.979 188 E CA 0.772 57.200 56.400 0.048 0.000 0.802 188 E CB -0.219 29.491 29.700 0.017 0.000 0.763 188 E HN 0.245 nan 8.360 nan 0.000 0.449 189 L N 0.710 121.932 121.223 -0.003 0.000 2.042 189 L HA -0.178 4.164 4.340 0.002 0.000 0.210 189 L C 1.794 178.671 176.870 0.012 0.000 1.076 189 L CA 1.584 56.423 54.840 -0.001 0.000 0.749 189 L CB -0.119 41.930 42.059 -0.017 0.000 0.893 189 L HN 0.091 nan 8.230 nan 0.000 0.432 190 L N -0.504 120.729 121.223 0.018 0.000 2.592 190 L HA 0.136 4.477 4.340 0.002 0.000 0.227 190 L C 0.433 177.330 176.870 0.046 0.000 1.127 190 L CA 0.547 55.405 54.840 0.030 0.000 0.884 190 L CB -0.933 41.144 42.059 0.030 0.000 1.065 190 L HN 0.352 nan 8.230 nan 0.000 0.457 191 D N 0.113 120.546 120.400 0.054 0.000 2.697 191 D HA -0.237 4.404 4.640 0.002 0.000 0.238 191 D C -0.381 175.957 176.300 0.063 0.000 1.152 191 D CA 0.569 54.602 54.000 0.054 0.000 0.666 191 D CB -0.809 40.011 40.800 0.035 0.000 1.037 191 D HN 0.165 nan 8.370 nan 0.000 0.423 192 L N 0.318 121.604 121.223 0.105 0.000 2.334 192 L HA 0.476 4.817 4.340 0.002 0.000 0.270 192 L C 0.498 177.399 176.870 0.052 0.000 1.018 192 L CA -1.058 53.846 54.840 0.106 0.000 0.811 192 L CB 1.363 43.542 42.059 0.199 0.000 1.271 192 L HN 0.048 nan 8.230 nan 0.000 0.443 193 D N 0.812 121.211 120.400 -0.003 0.000 2.347 193 D HA 0.042 4.683 4.640 0.002 0.000 0.235 193 D C 0.863 177.047 176.300 -0.192 0.000 1.149 193 D CA -0.038 53.917 54.000 -0.075 0.000 0.850 193 D CB 1.134 41.909 40.800 -0.041 0.000 1.061 193 D HN 0.565 nan 8.370 nan 0.000 0.487 194 E N 3.319 123.254 120.200 -0.443 0.000 2.086 194 E HA -0.376 3.975 4.350 0.002 0.000 0.205 194 E C 1.754 178.141 176.600 -0.355 0.000 1.027 194 E CA 2.256 58.160 56.400 -0.826 0.000 0.830 194 E CB 0.086 29.265 29.700 -0.869 0.000 0.751 194 E HN 0.472 nan 8.360 nan 0.000 0.456 195 K N 0.560 120.835 120.400 -0.207 0.000 2.360 195 K HA -0.147 4.174 4.320 0.002 0.000 0.201 195 K C 0.749 177.317 176.600 -0.053 0.000 1.046 195 K CA 1.731 57.954 56.287 -0.106 0.000 0.940 195 K CB -0.295 32.157 32.500 -0.080 0.000 0.748 195 K HN 0.327 nan 8.250 nan 0.000 0.465 196 D N -0.263 120.121 120.400 -0.027 0.000 2.517 196 D HA 0.259 4.901 4.640 0.002 0.000 0.263 196 D C -1.168 175.196 176.300 0.106 0.000 1.233 196 D CA 0.232 54.273 54.000 0.068 0.000 0.849 196 D CB 0.183 41.016 40.800 0.055 0.000 1.261 196 D HN 0.296 nan 8.370 nan 0.000 0.516 197 S N 0.263 116.058 115.700 0.158 0.000 2.588 197 S HA 0.864 5.336 4.470 0.002 0.000 0.269 197 S C -0.328 174.363 174.600 0.150 0.000 1.157 197 S CA -0.955 57.324 58.200 0.131 0.000 0.824 197 S CB 1.643 64.935 63.200 0.153 0.000 1.126 197 S HN 0.342 nan 8.310 nan 0.000 0.464 198 G N 0.774 109.608 108.800 0.058 0.000 2.760 198 G HA2 0.624 4.586 3.960 0.002 0.000 0.285 198 G HA3 0.624 4.586 3.960 0.002 0.000 0.285 198 G C -1.346 173.576 174.900 0.037 0.000 1.496 198 G CA -0.625 44.491 45.100 0.026 0.000 1.026 198 G HN 0.712 nan 8.290 nan 0.000 0.536 199 L N 2.456 123.717 121.223 0.064 0.000 2.333 199 L HA 0.635 4.977 4.340 0.002 0.000 0.263 199 L C -0.720 176.151 176.870 0.002 0.000 1.014 199 L CA -1.271 53.582 54.840 0.023 0.000 0.820 199 L CB 2.567 44.636 42.059 0.016 0.000 1.352 199 L HN 0.210 nan 8.230 nan 0.000 0.421 200 I N 2.415 122.958 120.570 -0.045 0.000 2.447 200 I HA 0.401 4.573 4.170 0.002 0.000 0.287 200 I C -0.433 175.615 176.117 -0.116 0.000 1.023 200 I CA -0.520 60.735 61.300 -0.076 0.000 1.083 200 I CB 1.986 39.925 38.000 -0.101 0.000 1.245 200 I HN 0.146 nan 8.210 nan 0.000 0.434 201 V N 5.082 124.950 119.914 -0.077 0.000 2.459 201 V HA 0.702 4.824 4.120 0.002 0.000 0.295 201 V C 0.387 176.480 176.094 -0.002 0.000 1.029 201 V CA -0.715 61.576 62.300 -0.016 0.000 0.874 201 V CB 1.770 33.707 31.823 0.191 0.000 0.985 201 V HN 0.840 nan 8.190 nan 0.000 0.438 202 A N 2.893 125.653 122.820 -0.101 0.000 2.394 202 A HA 0.508 4.829 4.320 0.002 0.000 0.333 202 A C -0.443 177.152 177.584 0.020 0.000 1.397 202 A CA -0.408 51.583 52.037 -0.077 0.000 0.884 202 A CB -0.339 18.490 19.000 -0.286 0.000 1.147 202 A HN 1.006 nan 8.150 nan 0.000 0.505 203 H N 3.086 122.155 119.070 -0.003 0.000 3.004 203 H HA 0.508 5.065 4.556 0.002 0.000 0.267 203 H C -0.881 174.374 175.328 -0.123 0.000 1.165 203 H CA -0.025 55.916 56.048 -0.178 0.000 1.450 203 H CB 0.054 29.493 29.762 -0.539 0.000 1.488 203 H HN 0.510 nan 8.280 nan 0.000 0.478 204 L N 5.966 127.022 121.223 -0.278 0.000 2.324 204 L HA 0.517 4.859 4.340 0.002 0.000 0.274 204 L C 0.720 177.518 176.870 -0.120 0.000 1.012 204 L CA -0.391 54.411 54.840 -0.064 0.000 0.859 204 L CB 1.301 43.421 42.059 0.102 0.000 1.224 204 L HN 0.764 nan 8.230 nan 0.000 0.429 205 G N 1.045 109.807 108.800 -0.063 0.000 3.247 205 G HA2 0.172 4.133 3.960 0.002 0.000 0.226 205 G HA3 0.172 4.133 3.960 0.002 0.000 0.226 205 G C 0.310 175.259 174.900 0.082 0.000 1.220 205 G CA -0.316 44.773 45.100 -0.019 0.000 0.875 205 G HN 0.392 nan 8.290 nan 0.000 0.606 206 N N 0.142 118.892 118.700 0.083 0.000 2.244 206 N HA -0.033 4.709 4.740 0.002 0.000 0.183 206 N C 1.090 176.679 175.510 0.132 0.000 1.016 206 N CA 1.118 54.215 53.050 0.077 0.000 0.866 206 N CB 0.010 38.534 38.487 0.061 0.000 0.980 206 N HN 0.455 nan 8.380 nan 0.000 0.430 207 G N -0.595 108.328 108.800 0.205 0.000 2.371 207 G HA2 0.654 4.615 3.960 0.002 0.000 0.326 207 G HA3 0.654 4.615 3.960 0.002 0.000 0.326 207 G C -1.232 173.910 174.900 0.404 0.000 1.127 207 G CA -0.244 45.028 45.100 0.287 0.000 0.885 207 G HN 0.218 nan 8.290 nan 0.000 0.477 208 A N 0.968 124.037 122.820 0.414 0.000 2.486 208 A HA 0.927 5.248 4.320 0.002 0.000 0.300 208 A C -0.196 177.605 177.584 0.362 0.000 1.048 208 A CA -0.122 52.129 52.037 0.357 0.000 0.696 208 A CB 1.854 21.025 19.000 0.285 0.000 1.278 208 A HN 2.087 nan 8.150 nan 0.000 0.405 209 S N 1.193 117.092 115.700 0.332 0.000 2.547 209 S HA 0.757 5.228 4.470 0.002 0.000 0.270 209 S C -1.148 173.577 174.600 0.208 0.000 1.150 209 S CA -0.706 57.667 58.200 0.288 0.000 0.850 209 S CB 0.967 64.462 63.200 0.492 0.000 1.118 209 S HN 0.711 nan 8.310 nan 0.000 0.461 210 I N 1.042 121.574 120.570 -0.063 0.000 2.607 210 I HA 0.700 4.871 4.170 0.002 0.000 0.305 210 I C -0.068 175.801 176.117 -0.413 0.000 0.995 210 I CA -0.836 60.296 61.300 -0.281 0.000 1.148 210 I CB 1.430 39.026 38.000 -0.674 0.000 1.323 210 I HN 1.031 nan 8.210 nan 0.000 0.461 211 C N 3.910 122.954 119.300 -0.427 0.000 2.701 211 C HA 0.807 5.268 4.460 0.002 0.000 0.336 211 C C -0.285 174.636 174.990 -0.115 0.000 1.123 211 C CA -0.311 58.494 59.018 -0.354 0.000 1.326 211 C CB 0.666 27.923 27.740 -0.806 0.000 1.833 211 C HN 0.935 nan 8.230 nan 0.000 0.473 212 A N 4.988 127.833 122.820 0.041 0.000 2.260 212 A HA 0.689 5.010 4.320 0.002 0.000 0.308 212 A C -0.662 176.947 177.584 0.041 0.000 1.254 212 A CA -0.281 51.788 52.037 0.054 0.000 0.874 212 A CB 0.587 19.637 19.000 0.083 0.000 1.153 212 A HN 1.118 nan 8.150 nan 0.000 0.527 213 V N 4.041 124.000 119.914 0.075 0.000 2.313 213 V HA 0.386 4.508 4.120 0.002 0.000 0.278 213 V C 0.390 176.565 176.094 0.135 0.000 1.017 213 V CA -0.478 61.895 62.300 0.123 0.000 0.823 213 V CB 0.884 32.851 31.823 0.239 0.000 1.010 213 V HN 0.913 nan 8.190 nan 0.000 0.443 214 R N 4.614 125.174 120.500 0.099 0.000 2.255 214 R HA 0.330 4.672 4.340 0.002 0.000 0.326 214 R C 0.202 176.567 176.300 0.108 0.000 0.986 214 R CA -0.342 55.835 56.100 0.128 0.000 0.847 214 R CB 0.327 30.685 30.300 0.098 0.000 1.111 214 R HN 0.788 nan 8.270 nan 0.000 0.452 215 N N 3.394 122.176 118.700 0.137 0.000 2.714 215 N HA -0.219 4.522 4.740 0.002 0.000 0.252 215 N C 0.586 176.110 175.510 0.023 0.000 1.014 215 N CA 1.520 54.599 53.050 0.047 0.000 0.735 215 N CB -1.163 37.320 38.487 -0.006 0.000 0.924 215 N HN 1.083 nan 8.380 nan 0.000 0.540 216 G N -1.351 107.521 108.800 0.121 0.000 2.205 216 G HA2 -0.342 3.620 3.960 0.002 0.000 0.261 216 G HA3 -0.342 3.620 3.960 0.002 0.000 0.261 216 G C -0.116 174.918 174.900 0.223 0.000 0.980 216 G CA 0.717 45.943 45.100 0.210 0.000 0.632 216 G HN 0.560 nan 8.290 nan 0.000 0.533 217 Q N 0.207 120.063 119.800 0.093 0.000 2.309 217 Q HA 0.582 4.924 4.340 0.002 0.000 0.264 217 Q C -0.148 175.750 176.000 -0.168 0.000 1.008 217 Q CA -0.258 55.507 55.803 -0.064 0.000 0.853 217 Q CB 1.947 30.642 28.738 -0.073 0.000 1.314 217 Q HN 0.233 nan 8.270 nan 0.000 0.448 218 S N 1.000 116.390 115.700 -0.515 0.000 2.488 218 S HA 0.149 4.620 4.470 0.002 0.000 0.278 218 S C 0.615 175.095 174.600 -0.200 0.000 1.259 218 S CA -0.450 57.500 58.200 -0.416 0.000 1.061 218 S CB 0.198 62.974 63.200 -0.707 0.000 0.910 218 S HN 0.536 nan 8.310 nan 0.000 0.491 219 V N 1.027 120.878 119.914 -0.104 0.000 3.556 219 V HA 0.536 4.657 4.120 0.002 0.000 0.287 219 V C 0.000 176.036 176.094 -0.097 0.000 1.422 219 V CA -0.041 62.208 62.300 -0.086 0.000 1.038 219 V CB 0.037 31.824 31.823 -0.059 0.000 0.850 219 V HN 0.700 nan 8.190 nan 0.000 0.437 220 D N -1.021 119.328 120.400 -0.086 0.000 2.706 220 D HA 0.573 5.214 4.640 0.002 0.000 0.227 220 D C -1.218 175.068 176.300 -0.024 0.000 1.233 220 D CA 0.286 54.207 54.000 -0.130 0.000 0.768 220 D CB 2.391 43.040 40.800 -0.253 0.000 1.490 220 D HN 0.150 nan 8.370 nan 0.000 0.458 221 T N -0.174 114.344 114.554 -0.059 0.000 2.889 221 T HA 0.423 4.775 4.350 0.002 0.000 0.315 221 T C 0.847 175.612 174.700 0.109 0.000 1.291 221 T CA 0.221 62.294 62.100 -0.046 0.000 1.028 221 T CB 1.179 69.682 68.868 -0.609 0.000 1.235 221 T HN 0.288 nan 8.240 nan 0.000 0.491 222 S N 3.073 118.804 115.700 0.052 0.000 2.425 222 S HA 0.226 4.698 4.470 0.002 0.000 0.225 222 S C 1.135 175.717 174.600 -0.030 0.000 1.024 222 S CA 0.050 58.205 58.200 -0.075 0.000 0.951 222 S CB -0.439 62.547 63.200 -0.357 0.000 0.796 222 S HN 0.684 nan 8.310 nan 0.000 0.498 223 M N 1.537 121.162 119.600 0.042 0.000 2.207 223 M HA 0.401 4.883 4.480 0.002 0.000 0.311 223 M C 1.258 177.644 176.300 0.145 0.000 1.127 223 M CA 0.284 55.678 55.300 0.156 0.000 1.181 223 M CB 0.427 33.223 32.600 0.325 0.000 1.409 223 M HN 0.421 nan 8.290 nan 0.000 0.461 224 G N 0.002 108.960 108.800 0.263 0.000 3.310 224 G HA2 0.248 4.210 3.960 0.002 0.000 0.176 224 G HA3 0.248 4.210 3.960 0.002 0.000 0.176 224 G C 0.545 175.681 174.900 0.394 0.000 1.307 224 G CA -0.443 44.845 45.100 0.313 0.000 0.935 224 G HN 0.763 nan 8.290 nan 0.000 0.628 225 M N 0.754 120.647 119.600 0.488 0.000 2.279 225 M HA 0.084 4.565 4.480 0.002 0.000 0.264 225 M C 1.022 177.699 176.300 0.629 0.000 1.062 225 M CA 1.626 57.277 55.300 0.585 0.000 1.099 225 M CB -0.191 32.684 32.600 0.457 0.000 1.394 225 M HN 0.546 nan 8.290 nan 0.000 0.426 226 T N -4.112 110.735 114.554 0.487 0.000 2.887 226 T HA 0.476 4.828 4.350 0.002 0.000 0.292 226 T C -2.616 172.253 174.700 0.281 0.000 1.087 226 T CA -1.612 60.700 62.100 0.353 0.000 1.009 226 T CB 1.343 70.306 68.868 0.159 0.000 1.203 226 T HN -0.164 nan 8.240 nan 0.000 0.518 227 P HA 0.257 nan 4.420 nan 0.000 0.242 227 P C 1.173 178.488 177.300 0.024 0.000 1.197 227 P CA 0.230 63.245 63.100 -0.142 0.000 0.765 227 P CB -0.044 31.383 31.700 -0.454 0.000 0.936 228 L N -1.071 120.191 121.223 0.066 0.000 2.341 228 L HA 0.028 4.370 4.340 0.002 0.000 0.214 228 L C 1.371 178.315 176.870 0.123 0.000 1.115 228 L CA 0.511 55.404 54.840 0.089 0.000 0.820 228 L CB -0.093 42.016 42.059 0.083 0.000 0.944 228 L HN 0.076 nan 8.230 nan 0.000 0.452 229 E N -0.805 119.485 120.200 0.150 0.000 2.318 229 E HA 0.415 4.766 4.350 0.002 0.000 0.265 229 E C 0.514 177.198 176.600 0.140 0.000 1.069 229 E CA 0.483 56.979 56.400 0.159 0.000 0.893 229 E CB 0.957 30.772 29.700 0.192 0.000 1.076 229 E HN 0.149 nan 8.360 nan 0.000 0.414 230 G N 2.011 110.902 108.800 0.151 0.000 2.578 230 G HA2 -0.242 3.720 3.960 0.002 0.000 0.232 230 G HA3 -0.242 3.720 3.960 0.002 0.000 0.232 230 G C -0.440 174.581 174.900 0.202 0.000 1.176 230 G CA -0.274 44.875 45.100 0.081 0.000 0.968 230 G HN 0.577 nan 8.290 nan 0.000 0.583 231 L N 1.209 122.515 121.223 0.138 0.000 2.483 231 L HA 0.386 4.728 4.340 0.002 0.000 0.275 231 L C 1.446 178.445 176.870 0.215 0.000 1.220 231 L CA -0.028 54.928 54.840 0.193 0.000 0.833 231 L CB 0.536 42.670 42.059 0.125 0.000 1.102 231 L HN 0.742 nan 8.230 nan 0.000 0.490 232 M N 2.463 122.213 119.600 0.249 0.000 2.235 232 M HA 0.352 4.833 4.480 0.002 0.000 0.351 232 M C -0.494 176.038 176.300 0.387 0.000 1.178 232 M CA 0.309 55.776 55.300 0.279 0.000 1.143 232 M CB 0.947 33.724 32.600 0.294 0.000 1.530 232 M HN 0.583 nan 8.290 nan 0.000 0.461 233 M N 2.007 121.758 119.600 0.252 0.000 2.708 233 M HA 0.456 4.938 4.480 0.002 0.000 0.280 233 M C 1.325 177.646 176.300 0.036 0.000 1.095 233 M CA -0.436 54.989 55.300 0.208 0.000 0.822 233 M CB 0.290 33.001 32.600 0.186 0.000 1.698 233 M HN 0.796 nan 8.290 nan 0.000 0.475 234 G N -0.109 108.692 108.800 0.001 0.000 2.491 234 G HA2 -0.192 3.770 3.960 0.002 0.000 0.218 234 G HA3 -0.192 3.770 3.960 0.002 0.000 0.218 234 G C 1.222 176.110 174.900 -0.020 0.000 1.180 234 G CA 2.014 47.084 45.100 -0.051 0.000 0.774 234 G HN 0.759 nan 8.290 nan 0.000 0.562 235 T N -3.163 111.402 114.554 0.018 0.000 3.058 235 T HA 0.407 4.759 4.350 0.002 0.000 0.278 235 T C 0.772 175.499 174.700 0.045 0.000 0.974 235 T CA -0.474 61.641 62.100 0.026 0.000 0.893 235 T CB 0.464 69.348 68.868 0.026 0.000 1.138 235 T HN 0.156 nan 8.240 nan 0.000 0.529 236 R N 1.682 122.220 120.500 0.063 0.000 2.407 236 R HA 0.511 4.852 4.340 0.002 0.000 0.303 236 R C 1.521 177.880 176.300 0.097 0.000 0.981 236 R CA 0.179 56.326 56.100 0.079 0.000 0.905 236 R CB 1.473 31.825 30.300 0.087 0.000 1.099 236 R HN 0.325 nan 8.270 nan 0.000 0.459 237 S N 1.681 117.438 115.700 0.094 0.000 2.368 237 S HA -0.010 4.461 4.470 0.002 0.000 0.225 237 S C 1.154 175.832 174.600 0.129 0.000 1.030 237 S CA 0.620 58.882 58.200 0.103 0.000 0.999 237 S CB -0.369 62.886 63.200 0.091 0.000 0.844 237 S HN 0.996 nan 8.310 nan 0.000 0.459 238 G N 1.278 110.159 108.800 0.135 0.000 2.587 238 G HA2 -0.112 3.850 3.960 0.002 0.000 0.212 238 G HA3 -0.112 3.850 3.960 0.002 0.000 0.212 238 G C -1.401 173.591 174.900 0.154 0.000 1.327 238 G CA -0.350 44.844 45.100 0.157 0.000 0.898 238 G HN 0.439 nan 8.290 nan 0.000 0.551 239 D N -0.206 120.302 120.400 0.181 0.000 2.583 239 D HA 0.321 4.962 4.640 0.002 0.000 0.232 239 D C 0.217 176.596 176.300 0.132 0.000 1.128 239 D CA 1.147 55.248 54.000 0.168 0.000 0.859 239 D CB 1.535 42.447 40.800 0.187 0.000 1.169 239 D HN 0.992 nan 8.370 nan 0.000 0.481 240 V N 2.773 122.762 119.914 0.125 0.000 2.655 240 V HA 0.054 4.176 4.120 0.002 0.000 0.301 240 V C -1.016 175.148 176.094 0.118 0.000 1.082 240 V CA -0.992 61.372 62.300 0.107 0.000 0.899 240 V CB 2.179 34.062 31.823 0.100 0.000 1.014 240 V HN 0.457 nan 8.190 nan 0.000 0.429 241 D N 4.640 125.095 120.400 0.092 0.000 2.502 241 D HA -0.087 4.555 4.640 0.002 0.000 0.249 241 D C 0.722 177.097 176.300 0.124 0.000 1.188 241 D CA 0.435 54.495 54.000 0.099 0.000 0.890 241 D CB 0.514 41.344 40.800 0.050 0.000 1.140 241 D HN 0.501 nan 8.370 nan 0.000 0.505 242 F N 3.663 123.631 119.950 0.029 0.000 2.216 242 F HA 0.014 4.542 4.527 0.002 0.000 0.300 242 F C 2.123 177.952 175.800 0.048 0.000 1.085 242 F CA 1.814 59.832 58.000 0.030 0.000 1.326 242 F CB -0.188 38.817 39.000 0.008 0.000 1.027 242 F HN 0.490 nan 8.300 nan 0.000 0.497 243 G N -0.338 108.510 108.800 0.079 0.000 2.422 243 G HA2 -0.232 3.729 3.960 0.002 0.000 0.218 243 G HA3 -0.232 3.729 3.960 0.002 0.000 0.218 243 G C 1.842 176.737 174.900 -0.009 0.000 1.146 243 G CA 0.745 45.860 45.100 0.024 0.000 0.769 243 G HN 0.561 nan 8.290 nan 0.000 0.547 244 A N 0.541 123.354 122.820 -0.011 0.000 1.898 244 A HA 0.055 4.376 4.320 0.002 0.000 0.216 244 A C 2.419 180.031 177.584 0.045 0.000 1.181 244 A CA 1.890 53.935 52.037 0.013 0.000 0.620 244 A CB -0.299 18.693 19.000 -0.014 0.000 0.819 244 A HN 0.285 nan 8.150 nan 0.000 0.442 245 M N -0.237 119.314 119.600 -0.082 0.000 2.175 245 M HA -0.060 4.421 4.480 0.002 0.000 0.264 245 M C 2.439 178.625 176.300 -0.191 0.000 1.063 245 M CA 1.470 56.690 55.300 -0.134 0.000 1.119 245 M CB -1.638 30.828 32.600 -0.222 0.000 1.377 245 M HN 0.475 nan 8.290 nan 0.000 0.415 246 A N -1.205 121.421 122.820 -0.323 0.000 1.930 246 A HA -0.197 4.125 4.320 0.002 0.000 0.217 246 A C 2.098 179.659 177.584 -0.039 0.000 1.175 246 A CA 1.222 53.111 52.037 -0.247 0.000 0.627 246 A CB -1.161 17.669 19.000 -0.283 0.000 0.815 246 A HN 0.659 nan 8.150 nan 0.000 0.443 247 W N 0.660 121.879 121.300 -0.135 0.000 2.379 247 W HA -0.145 4.517 4.660 0.003 0.000 0.307 247 W C 1.781 178.262 176.519 -0.065 0.000 1.200 247 W CA 1.896 59.195 57.345 -0.077 0.000 1.297 247 W CB -0.196 29.230 29.460 -0.058 0.000 1.140 247 W HN 0.285 nan 8.180 nan 0.000 0.507 248 I N 0.763 121.473 120.570 0.232 0.000 2.163 248 I HA -0.373 3.799 4.170 0.002 0.000 0.243 248 I C 2.649 178.697 176.117 -0.116 0.000 1.085 248 I CA 1.610 62.953 61.300 0.073 0.000 1.347 248 I CB -1.189 36.896 38.000 0.141 0.000 1.044 248 I HN 0.112 nan 8.210 nan 0.000 0.408 249 A N 1.160 123.927 122.820 -0.090 0.000 1.892 249 A HA -0.282 4.039 4.320 0.002 0.000 0.218 249 A C 2.264 179.762 177.584 -0.144 0.000 1.188 249 A CA 2.143 54.120 52.037 -0.100 0.000 0.631 249 A CB -0.606 18.343 19.000 -0.085 0.000 0.822 249 A HN 0.408 nan 8.150 nan 0.000 0.447 250 K N -1.010 119.272 120.400 -0.198 0.000 2.283 250 K HA -0.105 4.217 4.320 0.002 0.000 0.202 250 K C 1.925 178.346 176.600 -0.298 0.000 1.048 250 K CA 1.316 57.469 56.287 -0.223 0.000 0.948 250 K CB -0.016 32.341 32.500 -0.237 0.000 0.742 250 K HN 0.424 nan 8.250 nan 0.000 0.458 251 E N 0.246 120.191 120.200 -0.426 0.000 2.122 251 E HA -0.065 4.287 4.350 0.002 0.000 0.190 251 E C 1.508 177.961 176.600 -0.246 0.000 0.977 251 E CA 1.248 57.371 56.400 -0.460 0.000 0.820 251 E CB 0.263 29.480 29.700 -0.805 0.000 0.770 251 E HN 0.343 nan 8.360 nan 0.000 0.462 252 T N -4.045 110.403 114.554 -0.175 0.000 3.085 252 T HA 0.327 4.678 4.350 0.002 0.000 0.264 252 T C 1.323 175.977 174.700 -0.077 0.000 1.019 252 T CA 0.275 62.316 62.100 -0.098 0.000 0.910 252 T CB 0.424 69.256 68.868 -0.060 0.000 1.059 252 T HN 0.196 nan 8.240 nan 0.000 0.542 253 G N 1.792 110.537 108.800 -0.092 0.000 2.233 253 G HA2 -0.275 3.686 3.960 0.002 0.000 0.270 253 G HA3 -0.275 3.686 3.960 0.002 0.000 0.270 253 G C -0.164 174.709 174.900 -0.045 0.000 1.011 253 G CA 0.355 45.415 45.100 -0.066 0.000 0.762 253 G HN 0.701 nan 8.290 nan 0.000 0.511 254 Q N 0.014 119.788 119.800 -0.044 0.000 2.260 254 Q HA 0.569 4.910 4.340 0.002 0.000 0.238 254 Q C 0.990 176.978 176.000 -0.020 0.000 0.948 254 Q CA 0.192 55.980 55.803 -0.025 0.000 0.895 254 Q CB 0.995 29.723 28.738 -0.018 0.000 1.218 254 Q HN 0.515 nan 8.270 nan 0.000 0.470 255 T N -2.298 112.252 114.554 -0.005 0.000 2.884 255 T HA 0.318 4.670 4.350 0.002 0.000 0.277 255 T C 1.084 175.792 174.700 0.013 0.000 0.976 255 T CA -0.733 61.370 62.100 0.004 0.000 0.956 255 T CB 0.446 69.321 68.868 0.012 0.000 1.113 255 T HN 0.542 nan 8.240 nan 0.000 0.554 256 L N 0.370 121.610 121.223 0.028 0.000 2.131 256 L HA -0.075 4.266 4.340 0.002 0.000 0.210 256 L C 3.079 179.976 176.870 0.045 0.000 1.092 256 L CA 1.210 56.077 54.840 0.045 0.000 0.759 256 L CB -0.543 41.559 42.059 0.070 0.000 0.903 256 L HN 0.765 nan 8.230 nan 0.000 0.435 257 S N -0.657 115.066 115.700 0.038 0.000 2.355 257 S HA -0.184 4.287 4.470 0.002 0.000 0.222 257 S C 1.547 176.165 174.600 0.032 0.000 1.031 257 S CA 1.185 59.407 58.200 0.037 0.000 0.993 257 S CB -0.258 62.961 63.200 0.032 0.000 0.859 257 S HN 0.461 nan 8.310 nan 0.000 0.453 258 D N 1.488 121.902 120.400 0.024 0.000 2.106 258 D HA -0.101 4.540 4.640 0.002 0.000 0.191 258 D C 1.946 178.260 176.300 0.024 0.000 0.997 258 D CA 1.087 55.099 54.000 0.020 0.000 0.834 258 D CB -0.281 40.526 40.800 0.011 0.000 0.956 258 D HN 0.306 nan 8.370 nan 0.000 0.448 259 L N 0.766 122.003 121.223 0.024 0.000 2.141 259 L HA -0.133 4.208 4.340 0.002 0.000 0.209 259 L C 2.543 179.438 176.870 0.041 0.000 1.094 259 L CA 0.814 55.671 54.840 0.028 0.000 0.763 259 L CB -0.367 41.703 42.059 0.018 0.000 0.908 259 L HN 0.050 nan 8.230 nan 0.000 0.437 260 E N 0.445 120.673 120.200 0.047 0.000 2.077 260 E HA -0.262 4.089 4.350 0.002 0.000 0.193 260 E C 2.422 179.052 176.600 0.050 0.000 0.989 260 E CA 0.882 57.315 56.400 0.056 0.000 0.800 260 E CB 0.044 29.779 29.700 0.058 0.000 0.746 260 E HN 0.229 nan 8.360 nan 0.000 0.452 261 R N 0.657 121.183 120.500 0.043 0.000 2.092 261 R HA -0.092 4.249 4.340 0.002 0.000 0.231 261 R C 2.068 178.392 176.300 0.039 0.000 1.119 261 R CA 1.227 57.351 56.100 0.039 0.000 0.970 261 R CB -0.322 29.997 30.300 0.033 0.000 0.864 261 R HN 0.173 nan 8.270 nan 0.000 0.440 262 V N 0.703 120.639 119.914 0.038 0.000 2.427 262 V HA -0.163 3.958 4.120 0.002 0.000 0.248 262 V C 2.518 178.639 176.094 0.044 0.000 1.051 262 V CA 1.349 63.671 62.300 0.038 0.000 1.048 262 V CB -0.236 31.608 31.823 0.035 0.000 0.666 262 V HN 0.104 nan 8.190 nan 0.000 0.456 263 V N 0.582 120.526 119.914 0.050 0.000 2.667 263 V HA -0.172 3.950 4.120 0.002 0.000 0.252 263 V C 2.161 178.290 176.094 0.060 0.000 1.065 263 V CA 2.234 64.570 62.300 0.059 0.000 1.083 263 V CB -0.784 31.079 31.823 0.067 0.000 0.692 263 V HN 0.628 nan 8.190 nan 0.000 0.468 264 N N -0.459 118.273 118.700 0.054 0.000 2.432 264 N HA -0.013 4.729 4.740 0.002 0.000 0.174 264 N C 1.620 177.158 175.510 0.047 0.000 1.037 264 N CA 0.711 53.792 53.050 0.052 0.000 0.892 264 N CB 0.261 38.779 38.487 0.052 0.000 1.049 264 N HN 0.137 nan 8.380 nan 0.000 0.442 265 K N -0.182 120.243 120.400 0.042 0.000 2.412 265 K HA 0.261 4.582 4.320 0.002 0.000 0.202 265 K C 0.124 176.743 176.600 0.031 0.000 1.102 265 K CA 0.339 56.648 56.287 0.036 0.000 1.027 265 K CB 1.058 33.578 32.500 0.035 0.000 0.931 265 K HN 0.269 nan 8.250 nan 0.000 0.557 266 E N 0.161 120.380 120.200 0.033 0.000 2.676 266 E HA 0.167 4.518 4.350 0.002 0.000 0.222 266 E C -0.067 176.552 176.600 0.031 0.000 0.968 266 E CA -0.138 56.279 56.400 0.029 0.000 1.090 266 E CB 1.105 30.822 29.700 0.029 0.000 1.066 266 E HN -0.060 nan 8.360 nan 0.000 0.496 267 S N -0.491 115.231 115.700 0.037 0.000 2.561 267 S HA 0.694 5.166 4.470 0.002 0.000 0.282 267 S C 0.850 175.473 174.600 0.038 0.000 1.123 267 S CA -0.233 57.992 58.200 0.042 0.000 1.011 267 S CB 0.723 63.956 63.200 0.055 0.000 1.244 267 S HN 0.382 nan 8.310 nan 0.000 0.503 268 G N 0.520 109.351 108.800 0.053 0.000 2.566 268 G HA2 -0.261 3.701 3.960 0.002 0.000 0.280 268 G HA3 -0.261 3.701 3.960 0.002 0.000 0.280 268 G C 0.633 175.540 174.900 0.011 0.000 1.225 268 G CA 0.374 45.504 45.100 0.051 0.000 0.966 268 G HN 0.569 nan 8.290 nan 0.000 0.560 269 L N -0.380 120.814 121.223 -0.049 0.000 2.042 269 L HA -0.076 4.265 4.340 0.002 0.000 0.210 269 L C 2.985 179.823 176.870 -0.054 0.000 1.076 269 L CA 1.839 56.621 54.840 -0.097 0.000 0.749 269 L CB -0.633 41.297 42.059 -0.216 0.000 0.893 269 L HN 0.532 nan 8.230 nan 0.000 0.432 270 L N 0.297 121.497 121.223 -0.039 0.000 1.994 270 L HA -0.076 4.266 4.340 0.002 0.000 0.208 270 L C 2.404 179.274 176.870 -0.001 0.000 1.071 270 L CA 2.276 57.104 54.840 -0.020 0.000 0.745 270 L CB -1.261 40.792 42.059 -0.010 0.000 0.892 270 L HN 0.131 nan 8.230 nan 0.000 0.431 271 G N -0.214 108.593 108.800 0.011 0.000 2.446 271 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 271 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 271 G C 1.634 176.549 174.900 0.026 0.000 1.168 271 G CA 1.389 46.503 45.100 0.023 0.000 0.771 271 G HN 0.493 nan 8.290 nan 0.000 0.551 272 I N 1.331 121.915 120.570 0.024 0.000 2.277 272 I HA -0.131 4.040 4.170 0.002 0.000 0.243 272 I C 3.175 179.313 176.117 0.035 0.000 1.094 272 I CA 1.424 62.741 61.300 0.028 0.000 1.393 272 I CB -0.250 37.766 38.000 0.027 0.000 1.078 272 I HN 0.357 nan 8.210 nan 0.000 0.417 273 S N 0.874 116.586 115.700 0.021 0.000 2.402 273 S HA -0.042 4.430 4.470 0.002 0.000 0.229 273 S C 1.847 176.486 174.600 0.064 0.000 1.021 273 S CA 0.714 58.936 58.200 0.035 0.000 0.974 273 S CB -0.596 62.576 63.200 -0.047 0.000 0.800 273 S HN 0.604 nan 8.310 nan 0.000 0.484 274 G N 0.588 109.408 108.800 0.034 0.000 2.249 274 G HA2 -0.208 3.753 3.960 0.002 0.000 0.273 274 G HA3 -0.208 3.753 3.960 0.002 0.000 0.273 274 G C 0.174 175.092 174.900 0.029 0.000 1.036 274 G CA 0.734 45.858 45.100 0.041 0.000 0.824 274 G HN 0.687 nan 8.290 nan 0.000 0.504 275 L N -1.416 119.795 121.223 -0.019 0.000 2.769 275 L HA 0.755 5.096 4.340 0.002 0.000 0.175 275 L C 0.834 177.673 176.870 -0.052 0.000 1.099 275 L CA 1.797 56.602 54.840 -0.059 0.000 0.876 275 L CB 0.652 42.597 42.059 -0.190 0.000 1.498 275 L HN 0.722 nan 8.230 nan 0.000 0.499 276 S N -2.242 113.421 115.700 -0.062 0.000 2.587 276 S HA 0.399 4.870 4.470 0.002 0.000 0.269 276 S C 0.184 174.749 174.600 -0.058 0.000 1.154 276 S CA 0.140 58.310 58.200 -0.050 0.000 0.824 276 S CB 1.029 64.198 63.200 -0.051 0.000 1.118 276 S HN 0.343 nan 8.310 nan 0.000 0.462 277 S N 0.673 116.343 115.700 -0.050 0.000 2.535 277 S HA 0.214 4.686 4.470 0.002 0.000 0.214 277 S C 0.203 174.754 174.600 -0.082 0.000 0.980 277 S CA -0.071 58.090 58.200 -0.066 0.000 0.907 277 S CB -0.201 62.976 63.200 -0.038 0.000 0.790 277 S HN 0.695 nan 8.310 nan 0.000 0.510 278 D N 1.583 121.946 120.400 -0.063 0.000 2.317 278 D HA 0.174 4.816 4.640 0.002 0.000 0.252 278 D C 0.980 177.241 176.300 -0.066 0.000 1.174 278 D CA -0.189 53.778 54.000 -0.056 0.000 0.866 278 D CB 0.943 41.722 40.800 -0.034 0.000 1.127 278 D HN 0.163 nan 8.370 nan 0.000 0.467 279 L N 4.187 125.364 121.223 -0.076 0.000 2.042 279 L HA -0.197 4.145 4.340 0.002 0.000 0.210 279 L C 2.547 179.409 176.870 -0.014 0.000 1.076 279 L CA 1.146 55.950 54.840 -0.060 0.000 0.749 279 L CB -0.021 42.010 42.059 -0.048 0.000 0.893 279 L HN 0.461 nan 8.230 nan 0.000 0.432 280 R N -1.136 119.356 120.500 -0.015 0.000 2.091 280 R HA -0.174 4.168 4.340 0.002 0.000 0.238 280 R C 2.104 178.403 176.300 -0.003 0.000 1.136 280 R CA 1.495 57.591 56.100 -0.007 0.000 0.959 280 R CB -0.482 29.810 30.300 -0.013 0.000 0.856 280 R HN 0.227 nan 8.270 nan 0.000 0.437 281 V N 1.419 121.325 119.914 -0.014 0.000 2.295 281 V HA -0.224 3.898 4.120 0.002 0.000 0.246 281 V C 2.265 178.351 176.094 -0.013 0.000 1.049 281 V CA 1.698 63.988 62.300 -0.017 0.000 1.024 281 V CB -0.419 31.384 31.823 -0.033 0.000 0.648 281 V HN 0.287 nan 8.190 nan 0.000 0.447 282 L N -0.501 120.712 121.223 -0.017 0.000 2.093 282 L HA -0.147 4.195 4.340 0.002 0.000 0.208 282 L C 2.553 179.491 176.870 0.113 0.000 1.085 282 L CA 1.492 56.334 54.840 0.002 0.000 0.755 282 L CB -0.729 41.318 42.059 -0.020 0.000 0.904 282 L HN 0.379 nan 8.230 nan 0.000 0.435 283 E N 0.767 121.035 120.200 0.114 0.000 2.077 283 E HA -0.251 4.101 4.350 0.002 0.000 0.193 283 E C 2.557 179.241 176.600 0.139 0.000 0.989 283 E CA 1.754 58.250 56.400 0.161 0.000 0.800 283 E CB -0.096 29.650 29.700 0.077 0.000 0.746 283 E HN 0.534 nan 8.360 nan 0.000 0.452 284 K N 1.032 121.485 120.400 0.088 0.000 2.025 284 K HA 0.054 4.376 4.320 0.002 0.000 0.207 284 K C 2.177 178.869 176.600 0.154 0.000 1.049 284 K CA 1.245 57.591 56.287 0.098 0.000 0.933 284 K CB -1.095 31.436 32.500 0.052 0.000 0.714 284 K HN 0.197 nan 8.250 nan 0.000 0.438 285 A N 0.093 122.983 122.820 0.116 0.000 1.892 285 A HA -0.181 4.140 4.320 0.002 0.000 0.218 285 A C 2.223 179.973 177.584 0.276 0.000 1.188 285 A CA 2.029 54.138 52.037 0.119 0.000 0.631 285 A CB -0.911 18.048 19.000 -0.069 0.000 0.822 285 A HN 0.874 nan 8.150 nan 0.000 0.447 286 W N 0.461 121.812 121.300 0.085 0.000 2.355 286 W HA -0.199 4.462 4.660 0.003 0.000 0.309 286 W C 2.061 178.646 176.519 0.109 0.000 1.206 286 W CA 1.852 59.262 57.345 0.108 0.000 1.284 286 W CB -1.245 28.270 29.460 0.092 0.000 1.145 286 W HN 0.646 nan 8.180 nan 0.000 0.502 287 H N 0.392 119.485 119.070 0.037 0.000 2.426 287 H HA -0.150 4.408 4.556 0.002 0.000 0.298 287 H C 1.743 177.069 175.328 -0.002 0.000 1.107 287 H CA 2.563 58.538 56.048 -0.122 0.000 1.298 287 H CB -0.275 29.420 29.762 -0.111 0.000 1.377 287 H HN 0.321 nan 8.280 nan 0.000 0.519 288 E N -1.250 118.974 120.200 0.039 0.000 2.502 288 E HA 0.100 4.452 4.350 0.002 0.000 0.194 288 E C 1.078 177.706 176.600 0.047 0.000 1.062 288 E CA 0.398 56.798 56.400 0.000 0.000 0.867 288 E CB 0.422 30.167 29.700 0.076 0.000 0.888 288 E HN 0.707 nan 8.360 nan 0.000 0.510 289 G N 1.562 110.441 108.800 0.132 0.000 2.163 289 G HA2 -0.248 3.714 3.960 0.002 0.000 0.213 289 G HA3 -0.248 3.714 3.960 0.002 0.000 0.213 289 G C 0.023 175.026 174.900 0.171 0.000 0.991 289 G CA -0.228 44.962 45.100 0.149 0.000 0.653 289 G HN 0.439 nan 8.290 nan 0.000 0.518 290 H N 1.135 120.282 119.070 0.129 0.000 3.026 290 H HA 0.262 4.819 4.556 0.002 0.000 0.289 290 H C 1.427 176.786 175.328 0.051 0.000 1.022 290 H CA 0.979 57.076 56.048 0.082 0.000 1.477 290 H CB 1.251 31.063 29.762 0.084 0.000 1.510 290 H HN 0.321 nan 8.280 nan 0.000 0.535 291 E N 4.504 124.628 120.200 -0.127 0.000 2.072 291 E HA -0.113 4.238 4.350 0.002 0.000 0.190 291 E C 1.877 178.457 176.600 -0.034 0.000 0.982 291 E CA 1.148 57.501 56.400 -0.079 0.000 0.803 291 E CB 0.100 29.735 29.700 -0.109 0.000 0.755 291 E HN 0.664 nan 8.360 nan 0.000 0.453 292 R N -0.478 120.027 120.500 0.009 0.000 2.235 292 R HA 0.104 4.446 4.340 0.002 0.000 0.213 292 R C 2.054 178.456 176.300 0.171 0.000 1.059 292 R CA 0.746 56.913 56.100 0.111 0.000 0.997 292 R CB -0.069 30.321 30.300 0.150 0.000 0.884 292 R HN 0.190 nan 8.270 nan 0.000 0.462 293 A N 0.993 124.022 122.820 0.348 0.000 1.898 293 A HA -0.121 4.200 4.320 0.002 0.000 0.214 293 A C 2.056 179.595 177.584 -0.075 0.000 1.183 293 A CA 0.844 52.923 52.037 0.071 0.000 0.622 293 A CB -0.311 18.699 19.000 0.016 0.000 0.824 293 A HN 0.206 nan 8.150 nan 0.000 0.444 294 R N -0.175 120.184 120.500 -0.236 0.000 2.096 294 R HA -0.042 4.300 4.340 0.002 0.000 0.235 294 R C 1.768 177.768 176.300 -0.500 0.000 1.127 294 R CA 1.467 57.083 56.100 -0.806 0.000 0.968 294 R CB -0.375 29.294 30.300 -1.052 0.000 0.861 294 R HN 0.493 nan 8.270 nan 0.000 0.440 295 L N 0.250 121.327 121.223 -0.243 0.000 2.072 295 L HA -0.046 4.296 4.340 0.002 0.000 0.205 295 L C 2.748 179.574 176.870 -0.072 0.000 1.079 295 L CA 1.137 55.893 54.840 -0.140 0.000 0.752 295 L CB -0.492 41.521 42.059 -0.077 0.000 0.906 295 L HN 0.323 nan 8.230 nan 0.000 0.436 296 A N 0.275 123.067 122.820 -0.047 0.000 1.902 296 A HA -0.183 4.138 4.320 0.002 0.000 0.217 296 A C 2.197 179.803 177.584 0.036 0.000 1.181 296 A CA 1.520 53.556 52.037 -0.002 0.000 0.623 296 A CB -0.621 18.366 19.000 -0.021 0.000 0.818 296 A HN 0.351 nan 8.150 nan 0.000 0.443 297 I N -0.846 119.718 120.570 -0.010 0.000 2.252 297 I HA -0.201 3.970 4.170 0.002 0.000 0.245 297 I C 2.366 178.560 176.117 0.130 0.000 1.102 297 I CA 1.065 62.417 61.300 0.086 0.000 1.385 297 I CB -0.193 37.842 38.000 0.058 0.000 1.064 297 I HN 0.158 nan 8.210 nan 0.000 0.414 298 K N 0.375 120.761 120.400 -0.023 0.000 2.097 298 K HA -0.100 4.222 4.320 0.002 0.000 0.206 298 K C 2.108 178.784 176.600 0.128 0.000 1.049 298 K CA 1.513 57.812 56.287 0.021 0.000 0.933 298 K CB -0.619 31.828 32.500 -0.089 0.000 0.717 298 K HN 0.297 nan 8.250 nan 0.000 0.442 299 T N 1.265 115.891 114.554 0.119 0.000 2.777 299 T HA -0.116 4.235 4.350 0.002 0.000 0.266 299 T C 1.571 176.417 174.700 0.242 0.000 1.040 299 T CA 0.966 63.166 62.100 0.167 0.000 1.141 299 T CB -0.342 68.599 68.868 0.122 0.000 0.868 299 T HN 0.141 nan 8.240 nan 0.000 0.444 300 F N 2.057 122.055 119.950 0.080 0.000 2.095 300 F HA -0.130 4.398 4.527 0.002 0.000 0.298 300 F C 2.249 178.104 175.800 0.091 0.000 1.104 300 F CA 0.806 58.855 58.000 0.082 0.000 1.232 300 F CB -0.790 38.250 39.000 0.067 0.000 0.987 300 F HN -0.088 nan 8.300 nan 0.000 0.475 301 V N -0.094 119.875 119.914 0.092 0.000 2.343 301 V HA -0.330 3.792 4.120 0.002 0.000 0.247 301 V C 2.380 178.465 176.094 -0.014 0.000 1.051 301 V CA 2.353 64.655 62.300 0.003 0.000 1.036 301 V CB -1.039 30.877 31.823 0.155 0.000 0.654 301 V HN 0.526 nan 8.190 nan 0.000 0.451 302 H N 0.659 119.744 119.070 0.025 0.000 2.353 302 H HA -0.120 4.437 4.556 0.002 0.000 0.300 302 H C 2.445 177.692 175.328 -0.135 0.000 1.090 302 H CA 1.997 58.042 56.048 -0.006 0.000 1.327 302 H CB -0.051 29.785 29.762 0.124 0.000 1.383 302 H HN 0.279 nan 8.280 nan 0.000 0.508 303 R N -0.370 120.038 120.500 -0.154 0.000 2.115 303 R HA -0.020 4.321 4.340 0.002 0.000 0.230 303 R C 2.455 178.638 176.300 -0.196 0.000 1.111 303 R CA 1.375 57.364 56.100 -0.184 0.000 0.976 303 R CB -0.087 30.220 30.300 0.011 0.000 0.870 303 R HN 0.394 nan 8.270 nan 0.000 0.445 304 I N 0.485 120.912 120.570 -0.237 0.000 2.202 304 I HA -0.245 3.926 4.170 0.002 0.000 0.242 304 I C 2.575 178.571 176.117 -0.201 0.000 1.091 304 I CA 1.221 62.393 61.300 -0.213 0.000 1.368 304 I CB -0.381 37.439 38.000 -0.301 0.000 1.058 304 I HN 0.175 nan 8.210 nan 0.000 0.410 305 A N 0.575 123.208 122.820 -0.312 0.000 1.902 305 A HA -0.241 4.080 4.320 0.002 0.000 0.217 305 A C 2.445 179.831 177.584 -0.330 0.000 1.181 305 A CA 1.612 53.432 52.037 -0.361 0.000 0.623 305 A CB -0.635 17.922 19.000 -0.738 0.000 0.818 305 A HN 0.311 nan 8.150 nan 0.000 0.443 306 R N -1.566 118.678 120.500 -0.427 0.000 2.073 306 R HA -0.164 4.177 4.340 0.002 0.000 0.234 306 R C 2.132 178.314 176.300 -0.197 0.000 1.134 306 R CA 1.619 57.510 56.100 -0.348 0.000 0.952 306 R CB -0.348 29.667 30.300 -0.476 0.000 0.850 306 R HN 0.647 nan 8.270 nan 0.000 0.433 307 H N 0.028 119.031 119.070 -0.111 0.000 2.428 307 H HA -0.008 4.550 4.556 0.002 0.000 0.296 307 H C 2.142 177.471 175.328 0.002 0.000 1.062 307 H CA 1.201 57.252 56.048 0.005 0.000 1.350 307 H CB 0.036 29.780 29.762 -0.030 0.000 1.403 307 H HN 0.234 nan 8.280 nan 0.000 0.533 308 I N 0.300 120.873 120.570 0.005 0.000 2.226 308 I HA -0.253 3.918 4.170 0.002 0.000 0.245 308 I C 2.667 178.788 176.117 0.006 0.000 1.100 308 I CA 1.047 62.314 61.300 -0.055 0.000 1.374 308 I CB -0.213 37.721 38.000 -0.110 0.000 1.057 308 I HN 0.153 nan 8.210 nan 0.000 0.413 309 A N 0.680 123.494 122.820 -0.010 0.000 1.898 309 A HA -0.089 4.232 4.320 0.002 0.000 0.216 309 A C 2.416 180.017 177.584 0.028 0.000 1.181 309 A CA 1.723 53.758 52.037 -0.002 0.000 0.620 309 A CB -1.341 17.643 19.000 -0.027 0.000 0.819 309 A HN 0.454 nan 8.150 nan 0.000 0.442 310 G N -1.239 107.594 108.800 0.055 0.000 2.418 310 G HA2 -0.240 3.721 3.960 0.002 0.000 0.217 310 G HA3 -0.240 3.721 3.960 0.002 0.000 0.217 310 G C 1.386 176.319 174.900 0.055 0.000 1.158 310 G CA 1.302 46.435 45.100 0.054 0.000 0.771 310 G HN 0.658 nan 8.290 nan 0.000 0.545 311 H N 0.603 119.673 119.070 0.000 0.000 2.457 311 H HA 0.195 4.753 4.556 0.003 0.000 0.294 311 H C 2.747 178.056 175.328 -0.033 0.000 1.064 311 H CA 0.958 56.992 56.048 -0.024 0.000 1.330 311 H CB -0.097 29.640 29.762 -0.041 0.000 1.395 311 H HN 0.388 nan 8.280 nan 0.000 0.541 312 A N 0.620 123.490 122.820 0.082 0.000 2.070 312 A HA -0.057 4.265 4.320 0.002 0.000 0.220 312 A C 2.439 180.027 177.584 0.006 0.000 1.159 312 A CA 1.195 53.249 52.037 0.028 0.000 0.656 312 A CB -0.808 18.197 19.000 0.009 0.000 0.800 312 A HN 0.460 nan 8.150 nan 0.000 0.453 313 A N -0.795 122.023 122.820 -0.004 0.000 2.121 313 A HA 0.025 4.346 4.320 0.002 0.000 0.218 313 A C 2.068 179.638 177.584 -0.024 0.000 1.154 313 A CA 1.577 53.603 52.037 -0.019 0.000 0.679 313 A CB -0.439 18.541 19.000 -0.033 0.000 0.795 313 A HN 0.379 nan 8.150 nan 0.000 0.458 314 S N -0.648 115.035 115.700 -0.027 0.000 2.575 314 S HA 0.344 4.815 4.470 0.002 0.000 0.215 314 S C 0.302 174.913 174.600 0.018 0.000 0.966 314 S CA -0.100 58.083 58.200 -0.028 0.000 0.911 314 S CB -0.287 62.876 63.200 -0.062 0.000 0.780 314 S HN 0.434 nan 8.310 nan 0.000 0.514 315 L N 1.618 122.861 121.223 0.032 0.000 2.334 315 L HA 0.460 4.801 4.340 0.002 0.000 0.272 315 L C 1.485 178.404 176.870 0.082 0.000 1.020 315 L CA -0.895 53.988 54.840 0.072 0.000 0.812 315 L CB 0.897 42.960 42.059 0.007 0.000 1.264 315 L HN 0.249 nan 8.230 nan 0.000 0.439 316 H N 0.877 119.942 119.070 -0.008 0.000 2.525 316 H HA 0.186 4.744 4.556 0.002 0.000 0.275 316 H C 0.288 175.614 175.328 -0.003 0.000 0.984 316 H CA 0.040 56.083 56.048 -0.009 0.000 1.264 316 H CB 0.455 30.211 29.762 -0.011 0.000 1.432 316 H HN 0.497 nan 8.280 nan 0.000 0.549 317 R N 0.428 120.611 120.500 -0.528 0.000 2.536 317 R HA 0.282 4.624 4.340 0.002 0.000 0.269 317 R C -1.971 174.179 176.300 -0.249 0.000 1.113 317 R CA -0.889 54.995 56.100 -0.360 0.000 0.948 317 R CB 1.758 31.810 30.300 -0.413 0.000 1.237 317 R HN 0.116 nan 8.270 nan 0.000 0.441 318 L N 4.902 126.049 121.223 -0.126 0.000 2.268 318 L HA 0.336 4.678 4.340 0.002 0.000 0.289 318 L C -0.021 176.816 176.870 -0.056 0.000 1.064 318 L CA 0.443 55.238 54.840 -0.075 0.000 0.824 318 L CB 1.121 43.153 42.059 -0.045 0.000 1.202 318 L HN 0.719 nan 8.230 nan 0.000 0.433 319 D N 3.344 123.719 120.400 -0.042 0.000 2.324 319 D HA 0.250 4.892 4.640 0.002 0.000 0.212 319 D C 0.604 176.901 176.300 -0.005 0.000 0.984 319 D CA 0.851 54.841 54.000 -0.016 0.000 0.885 319 D CB 0.893 41.697 40.800 0.007 0.000 0.996 319 D HN 0.617 nan 8.370 nan 0.000 0.505 320 G N 0.050 108.843 108.800 -0.011 0.000 2.698 320 G HA2 0.582 4.544 3.960 0.002 0.000 0.293 320 G HA3 0.582 4.544 3.960 0.002 0.000 0.293 320 G C -1.627 173.243 174.900 -0.049 0.000 1.437 320 G CA -0.622 44.467 45.100 -0.019 0.000 0.852 320 G HN -0.018 nan 8.290 nan 0.000 0.499 321 I N 1.664 122.194 120.570 -0.066 0.000 2.439 321 I HA 0.360 4.532 4.170 0.002 0.000 0.285 321 I C -0.791 175.209 176.117 -0.196 0.000 1.021 321 I CA -0.806 60.398 61.300 -0.161 0.000 1.091 321 I CB 1.862 39.762 38.000 -0.167 0.000 1.242 321 I HN 0.139 nan 8.210 nan 0.000 0.439 322 I N 6.068 126.491 120.570 -0.244 0.000 2.378 322 I HA 0.396 4.568 4.170 0.002 0.000 0.291 322 I C -0.483 175.472 176.117 -0.271 0.000 0.992 322 I CA -0.594 60.609 61.300 -0.162 0.000 1.154 322 I CB 1.046 38.996 38.000 -0.083 0.000 1.315 322 I HN 0.296 nan 8.210 nan 0.000 0.448 323 F N 3.611 123.555 119.950 -0.009 0.000 2.420 323 F HA 0.602 5.131 4.527 0.002 0.000 0.342 323 F C 0.821 176.604 175.800 -0.029 0.000 1.113 323 F CA -0.159 57.829 58.000 -0.019 0.000 1.059 323 F CB 1.908 40.896 39.000 -0.020 0.000 1.128 323 F HN 0.430 nan 8.300 nan 0.000 0.475 324 T N 1.151 115.764 114.554 0.099 0.000 2.787 324 T HA 0.723 5.075 4.350 0.002 0.000 0.297 324 T C -0.579 174.015 174.700 -0.177 0.000 1.221 324 T CA 0.108 62.207 62.100 -0.002 0.000 1.006 324 T CB 1.382 70.261 68.868 0.019 0.000 1.328 324 T HN 1.270 nan 8.240 nan 0.000 0.509 325 G N -0.134 108.525 108.800 -0.235 0.000 2.663 325 G HA2 0.207 4.169 3.960 0.002 0.000 0.686 325 G HA3 0.207 4.169 3.960 0.002 0.000 0.686 325 G C 0.906 175.707 174.900 -0.166 0.000 1.288 325 G CA 0.039 44.906 45.100 -0.389 0.000 0.836 325 G HN 1.453 nan 8.290 nan 0.000 0.584 326 G N -0.641 108.082 108.800 -0.128 0.000 2.503 326 G HA2 -0.136 3.825 3.960 0.002 0.000 0.221 326 G HA3 -0.136 3.825 3.960 0.002 0.000 0.221 326 G C 1.761 176.642 174.900 -0.031 0.000 1.131 326 G CA 1.867 46.933 45.100 -0.056 0.000 0.756 326 G HN 0.912 nan 8.290 nan 0.000 0.572 327 I N 0.476 121.034 120.570 -0.020 0.000 2.429 327 I HA 0.083 4.255 4.170 0.002 0.000 0.247 327 I C 3.072 179.210 176.117 0.035 0.000 1.099 327 I CA 0.755 62.076 61.300 0.035 0.000 1.422 327 I CB -0.609 37.463 38.000 0.120 0.000 1.112 327 I HN 0.204 nan 8.210 nan 0.000 0.430 328 G N 0.837 109.658 108.800 0.034 0.000 2.432 328 G HA2 -0.202 3.759 3.960 0.002 0.000 0.219 328 G HA3 -0.202 3.759 3.960 0.002 0.000 0.219 328 G C 1.500 176.426 174.900 0.043 0.000 1.135 328 G CA 0.613 45.768 45.100 0.092 0.000 0.767 328 G HN 0.420 nan 8.290 nan 0.000 0.550 329 E N 0.055 120.261 120.200 0.010 0.000 2.170 329 E HA 0.027 4.378 4.350 0.002 0.000 0.191 329 E C 1.816 178.412 176.600 -0.006 0.000 0.981 329 E CA 0.467 56.872 56.400 0.008 0.000 0.830 329 E CB 0.137 29.838 29.700 0.001 0.000 0.775 329 E HN 0.347 nan 8.360 nan 0.000 0.470 330 N N -0.092 118.600 118.700 -0.013 0.000 2.332 330 N HA -0.009 4.732 4.740 0.002 0.000 0.190 330 N C 0.234 175.730 175.510 -0.023 0.000 1.117 330 N CA 0.141 53.182 53.050 -0.015 0.000 0.883 330 N CB 0.918 39.398 38.487 -0.012 0.000 1.089 330 N HN -0.134 nan 8.380 nan 0.000 0.480 331 S N 1.627 117.312 115.700 -0.024 0.000 2.485 331 S HA 0.205 4.676 4.470 0.002 0.000 0.312 331 S C 1.510 176.072 174.600 -0.062 0.000 1.102 331 S CA -0.443 57.744 58.200 -0.022 0.000 1.066 331 S CB 0.133 63.347 63.200 0.023 0.000 1.102 331 S HN -0.086 nan 8.310 nan 0.000 0.519 332 V N 6.246 126.124 119.914 -0.061 0.000 2.343 332 V HA -0.149 3.972 4.120 0.002 0.000 0.247 332 V C 2.242 178.292 176.094 -0.073 0.000 1.051 332 V CA 1.772 64.023 62.300 -0.080 0.000 1.036 332 V CB -0.724 31.058 31.823 -0.068 0.000 0.654 332 V HN 0.784 nan 8.190 nan 0.000 0.451 333 L N -0.282 120.919 121.223 -0.036 0.000 2.005 333 L HA -0.096 4.246 4.340 0.002 0.000 0.207 333 L C 2.164 179.057 176.870 0.037 0.000 1.072 333 L CA 1.929 56.771 54.840 0.003 0.000 0.744 333 L CB -0.566 41.513 42.059 0.033 0.000 0.895 333 L HN 0.152 nan 8.230 nan 0.000 0.433 334 I N -0.199 120.405 120.570 0.056 0.000 2.163 334 I HA -0.271 3.900 4.170 0.002 0.000 0.243 334 I C 2.691 178.773 176.117 -0.058 0.000 1.085 334 I CA 1.362 62.707 61.300 0.076 0.000 1.347 334 I CB -0.703 37.388 38.000 0.151 0.000 1.044 334 I HN 0.236 nan 8.210 nan 0.000 0.408 335 R N -0.296 120.071 120.500 -0.222 0.000 2.083 335 R HA -0.261 4.080 4.340 0.002 0.000 0.237 335 R C 2.291 178.425 176.300 -0.276 0.000 1.137 335 R CA 1.926 57.707 56.100 -0.532 0.000 0.951 335 R CB -0.553 29.345 30.300 -0.671 0.000 0.851 335 R HN 0.499 nan 8.270 nan 0.000 0.434 336 Q N 0.854 120.570 119.800 -0.140 0.000 2.084 336 Q HA -0.145 4.197 4.340 0.002 0.000 0.202 336 Q C 2.182 178.194 176.000 0.020 0.000 0.978 336 Q CA 1.310 57.083 55.803 -0.050 0.000 0.844 336 Q CB -0.021 28.699 28.738 -0.030 0.000 0.898 336 Q HN 0.338 nan 8.270 nan 0.000 0.426 337 L N -0.369 120.887 121.223 0.055 0.000 2.017 337 L HA -0.191 4.151 4.340 0.002 0.000 0.208 337 L C 2.433 179.388 176.870 0.143 0.000 1.073 337 L CA 0.895 55.807 54.840 0.121 0.000 0.745 337 L CB -0.547 41.615 42.059 0.172 0.000 0.894 337 L HN 0.159 nan 8.230 nan 0.000 0.432 338 V N 0.383 120.360 119.914 0.106 0.000 2.287 338 V HA -0.313 3.808 4.120 0.002 0.000 0.248 338 V C 2.344 178.534 176.094 0.160 0.000 1.053 338 V CA 2.001 64.377 62.300 0.127 0.000 1.027 338 V CB -0.335 31.592 31.823 0.175 0.000 0.646 338 V HN 0.319 nan 8.190 nan 0.000 0.447 339 I N -0.238 120.418 120.570 0.143 0.000 2.286 339 I HA -0.248 3.924 4.170 0.002 0.000 0.248 339 I C 2.472 178.660 176.117 0.117 0.000 1.115 339 I CA 1.640 63.024 61.300 0.140 0.000 1.392 339 I CB -0.424 37.637 38.000 0.103 0.000 1.065 339 I HN 0.407 nan 8.210 nan 0.000 0.418 340 E N -0.517 119.748 120.200 0.109 0.000 2.208 340 E HA -0.216 4.135 4.350 0.002 0.000 0.193 340 E C 1.761 178.441 176.600 0.134 0.000 0.988 340 E CA 0.554 57.012 56.400 0.097 0.000 0.828 340 E CB -0.112 29.633 29.700 0.075 0.000 0.763 340 E HN 0.456 nan 8.360 nan 0.000 0.478 341 H N 0.163 119.268 119.070 0.058 0.000 2.556 341 H HA 0.100 4.657 4.556 0.002 0.000 0.268 341 H C 0.756 176.109 175.328 0.043 0.000 0.996 341 H CA 0.577 56.660 56.048 0.057 0.000 1.157 341 H CB 0.203 30.004 29.762 0.064 0.000 1.355 341 H HN 0.098 nan 8.280 nan 0.000 0.597 342 L N -0.621 120.721 121.223 0.198 0.000 3.202 342 L HA 0.271 4.612 4.340 0.002 0.000 0.278 342 L C 2.055 178.979 176.870 0.089 0.000 1.268 342 L CA 0.118 55.032 54.840 0.123 0.000 1.034 342 L CB 0.737 42.843 42.059 0.078 0.000 1.407 342 L HN 0.147 nan 8.230 nan 0.000 0.581 343 G N 0.002 108.855 108.800 0.088 0.000 2.448 343 G HA2 -0.218 3.743 3.960 0.002 0.000 0.219 343 G HA3 -0.218 3.743 3.960 0.002 0.000 0.219 343 G C 1.448 176.376 174.900 0.047 0.000 1.127 343 G CA 0.949 46.084 45.100 0.058 0.000 0.766 343 G HN 0.242 nan 8.290 nan 0.000 0.552 344 V N 0.538 120.485 119.914 0.054 0.000 2.594 344 V HA -0.007 4.115 4.120 0.002 0.000 0.253 344 V C 2.471 178.584 176.094 0.031 0.000 1.069 344 V CA 1.352 63.677 62.300 0.041 0.000 1.082 344 V CB -0.126 31.726 31.823 0.048 0.000 0.680 344 V HN 0.422 nan 8.190 nan 0.000 0.469 345 L N 0.302 121.544 121.223 0.033 0.000 2.591 345 L HA 0.324 4.666 4.340 0.002 0.000 0.228 345 L C 1.611 178.492 176.870 0.019 0.000 1.133 345 L CA 0.787 55.640 54.840 0.021 0.000 0.880 345 L CB -0.515 41.556 42.059 0.019 0.000 1.033 345 L HN 0.542 nan 8.230 nan 0.000 0.450 346 G N 0.689 109.504 108.800 0.024 0.000 2.137 346 G HA2 -0.245 3.716 3.960 0.002 0.000 0.237 346 G HA3 -0.245 3.716 3.960 0.002 0.000 0.237 346 G C 0.128 175.043 174.900 0.024 0.000 1.002 346 G CA -0.331 44.781 45.100 0.021 0.000 0.702 346 G HN 0.222 nan 8.290 nan 0.000 0.515 347 L N 0.684 121.928 121.223 0.034 0.000 2.380 347 L HA 0.559 4.901 4.340 0.002 0.000 0.273 347 L C 0.334 177.227 176.870 0.037 0.000 1.138 347 L CA 0.018 54.883 54.840 0.040 0.000 0.832 347 L CB 1.188 43.282 42.059 0.058 0.000 1.124 347 L HN 0.120 nan 8.230 nan 0.000 0.454 348 T N 3.905 118.479 114.554 0.033 0.000 2.890 348 T HA 0.393 4.744 4.350 0.002 0.000 0.295 348 T C -0.504 174.211 174.700 0.025 0.000 0.993 348 T CA -0.437 61.678 62.100 0.026 0.000 0.979 348 T CB 1.575 70.454 68.868 0.018 0.000 0.967 348 T HN 0.253 nan 8.240 nan 0.000 0.441 349 L N 3.099 124.335 121.223 0.022 0.000 2.350 349 L HA 0.518 4.860 4.340 0.002 0.000 0.275 349 L C -0.049 176.822 176.870 0.002 0.000 1.099 349 L CA -0.120 54.728 54.840 0.014 0.000 0.808 349 L CB 0.863 42.928 42.059 0.009 0.000 1.149 349 L HN 0.495 nan 8.230 nan 0.000 0.442 350 D N 3.696 124.093 120.400 -0.005 0.000 2.467 350 D HA 0.120 4.762 4.640 0.002 0.000 0.220 350 D C 0.977 177.261 176.300 -0.026 0.000 1.103 350 D CA -0.224 53.767 54.000 -0.014 0.000 0.886 350 D CB 1.301 42.092 40.800 -0.015 0.000 1.025 350 D HN 0.441 nan 8.370 nan 0.000 0.514 351 V N 4.035 123.933 119.914 -0.027 0.000 2.332 351 V HA -0.218 3.904 4.120 0.002 0.000 0.248 351 V C 2.346 178.412 176.094 -0.047 0.000 1.055 351 V CA 1.369 63.647 62.300 -0.036 0.000 1.038 351 V CB -0.290 31.515 31.823 -0.030 0.000 0.651 351 V HN 0.524 nan 8.190 nan 0.000 0.450 352 E N -0.486 119.687 120.200 -0.044 0.000 2.085 352 E HA -0.195 4.156 4.350 0.002 0.000 0.194 352 E C 2.222 178.776 176.600 -0.077 0.000 0.994 352 E CA 1.285 57.652 56.400 -0.056 0.000 0.801 352 E CB -0.319 29.352 29.700 -0.048 0.000 0.743 352 E HN 0.409 nan 8.360 nan 0.000 0.453 353 M N 0.366 119.924 119.600 -0.070 0.000 2.132 353 M HA -0.118 4.364 4.480 0.002 0.000 0.263 353 M C 1.901 178.149 176.300 -0.088 0.000 1.065 353 M CA 1.118 56.367 55.300 -0.084 0.000 1.122 353 M CB -1.337 31.230 32.600 -0.055 0.000 1.365 353 M HN 0.028 nan 8.290 nan 0.000 0.411 354 N N 0.804 119.462 118.700 -0.071 0.000 2.453 354 N HA -0.108 4.634 4.740 0.002 0.000 0.183 354 N C 1.625 177.085 175.510 -0.082 0.000 1.041 354 N CA 1.805 54.808 53.050 -0.078 0.000 0.900 354 N CB -0.004 38.435 38.487 -0.079 0.000 0.961 354 N HN 0.388 nan 8.380 nan 0.000 0.443 355 K N 0.334 120.686 120.400 -0.081 0.000 2.228 355 K HA 0.043 4.365 4.320 0.002 0.000 0.202 355 K C 0.834 177.388 176.600 -0.077 0.000 1.051 355 K CA 0.673 56.915 56.287 -0.075 0.000 0.960 355 K CB -0.742 31.718 32.500 -0.068 0.000 0.743 355 K HN 0.494 nan 8.250 nan 0.000 0.458 356 Q N 1.392 121.120 119.800 -0.120 0.000 2.315 356 Q HA 0.086 4.427 4.340 0.002 0.000 0.289 356 Q C -2.082 173.917 176.000 -0.002 0.000 1.044 356 Q CA -1.655 54.057 55.803 -0.152 0.000 0.920 356 Q CB 0.465 28.937 28.738 -0.445 0.000 1.214 356 Q HN 0.373 nan 8.270 nan 0.000 0.392 357 P HA -0.025 nan 4.420 nan 0.000 0.274 357 P C 0.001 177.383 177.300 0.136 0.000 1.256 357 P CA -0.177 62.987 63.100 0.106 0.000 0.795 357 P CB 0.657 32.411 31.700 0.091 0.000 1.038 358 N N 0.334 119.073 118.700 0.064 0.000 2.430 358 N HA -0.148 4.593 4.740 0.002 0.000 0.186 358 N C 1.578 177.114 175.510 0.043 0.000 1.032 358 N CA 1.409 54.489 53.050 0.051 0.000 0.893 358 N CB -0.575 37.924 38.487 0.020 0.000 0.957 358 N HN 0.367 nan 8.380 nan 0.000 0.442 359 S N -1.357 114.354 115.700 0.017 0.000 2.469 359 S HA -0.137 4.334 4.470 0.002 0.000 0.238 359 S C 1.349 175.870 174.600 -0.132 0.000 0.998 359 S CA 0.758 58.915 58.200 -0.072 0.000 0.957 359 S CB -0.569 62.552 63.200 -0.132 0.000 0.764 359 S HN 0.447 nan 8.310 nan 0.000 0.514 360 H N 1.729 120.796 119.070 -0.004 0.000 2.543 360 H HA 0.265 4.822 4.556 0.002 0.000 0.269 360 H C 1.910 177.241 175.328 0.004 0.000 1.005 360 H CA 0.341 56.389 56.048 -0.001 0.000 1.146 360 H CB -0.503 29.257 29.762 -0.004 0.000 1.353 360 H HN 0.607 nan 8.280 nan 0.000 0.595 361 G N 1.829 110.678 108.800 0.082 0.000 2.594 361 G HA2 -0.334 3.627 3.960 0.002 0.000 0.297 361 G HA3 -0.334 3.627 3.960 0.002 0.000 0.297 361 G C -0.130 174.810 174.900 0.067 0.000 1.273 361 G CA -0.087 45.049 45.100 0.061 0.000 0.974 361 G HN 0.496 nan 8.290 nan 0.000 0.552 362 E N 1.865 122.097 120.200 0.053 0.000 2.406 362 E HA 0.352 4.703 4.350 0.002 0.000 0.258 362 E C 0.894 177.520 176.600 0.044 0.000 1.043 362 E CA 0.616 57.041 56.400 0.042 0.000 0.929 362 E CB 0.168 29.883 29.700 0.025 0.000 0.969 362 E HN 0.695 nan 8.360 nan 0.000 0.462 363 R N 2.269 122.795 120.500 0.043 0.000 2.707 363 R HA 0.516 4.858 4.340 0.002 0.000 0.272 363 R C -0.919 175.398 176.300 0.030 0.000 1.011 363 R CA -0.879 55.242 56.100 0.035 0.000 0.893 363 R CB 1.018 31.340 30.300 0.035 0.000 1.233 363 R HN 0.297 nan 8.270 nan 0.000 0.464 364 I N 3.096 123.678 120.570 0.020 0.000 2.396 364 I HA 0.247 4.419 4.170 0.002 0.000 0.292 364 I C 1.283 177.408 176.117 0.013 0.000 0.999 364 I CA -0.707 60.607 61.300 0.023 0.000 1.310 364 I CB 1.628 39.639 38.000 0.018 0.000 1.404 364 I HN 0.732 nan 8.210 nan 0.000 0.496 365 I N 1.052 121.637 120.570 0.025 0.000 4.240 365 I HA 0.200 4.372 4.170 0.002 0.000 0.331 365 I C 0.568 176.693 176.117 0.013 0.000 1.381 365 I CA -0.236 61.068 61.300 0.006 0.000 1.136 365 I CB 0.317 38.314 38.000 -0.005 0.000 1.137 365 I HN 0.471 nan 8.210 nan 0.000 0.411 366 S N 1.623 117.339 115.700 0.028 0.000 2.646 366 S HA 0.822 5.294 4.470 0.002 0.000 0.276 366 S C 0.248 174.857 174.600 0.015 0.000 1.222 366 S CA -0.352 57.865 58.200 0.027 0.000 1.014 366 S CB 2.092 65.316 63.200 0.040 0.000 0.991 366 S HN 0.356 nan 8.310 nan 0.000 0.533 367 A N 1.604 124.432 122.820 0.012 0.000 2.272 367 A HA 0.444 4.766 4.320 0.002 0.000 0.275 367 A C 0.919 178.509 177.584 0.010 0.000 1.096 367 A CA -0.668 51.373 52.037 0.007 0.000 0.822 367 A CB -0.379 18.624 19.000 0.005 0.000 1.088 367 A HN 0.961 nan 8.150 nan 0.000 0.495 368 N N 0.345 119.049 118.700 0.007 0.000 2.084 368 N HA -0.073 4.669 4.740 0.002 0.000 0.190 368 N C -1.308 174.207 175.510 0.008 0.000 1.030 368 N CA 2.040 55.095 53.050 0.008 0.000 0.849 368 N CB -0.914 37.576 38.487 0.006 0.000 1.012 368 N HN 0.524 nan 8.380 nan 0.000 0.423 369 P HA -0.094 nan 4.420 nan 0.000 0.222 369 P C -0.006 177.300 177.300 0.010 0.000 1.142 369 P CA 0.759 63.864 63.100 0.008 0.000 0.788 369 P CB 0.062 31.766 31.700 0.008 0.000 0.767 370 S N -0.275 115.433 115.700 0.013 0.000 2.546 370 S HA -0.045 4.426 4.470 0.002 0.000 0.290 370 S C 1.333 175.941 174.600 0.013 0.000 1.290 370 S CA -0.083 58.126 58.200 0.016 0.000 1.069 370 S CB 0.204 63.417 63.200 0.021 0.000 0.846 370 S HN 0.144 nan 8.310 nan 0.000 0.495 371 Q N 2.238 122.046 119.800 0.012 0.000 2.311 371 Q HA 0.078 4.420 4.340 0.002 0.000 0.203 371 Q C -0.222 175.781 176.000 0.005 0.000 0.954 371 Q CA 0.719 56.527 55.803 0.007 0.000 0.885 371 Q CB 0.299 29.041 28.738 0.006 0.000 0.963 371 Q HN 0.515 nan 8.270 nan 0.000 0.471 372 V N 1.295 121.215 119.914 0.010 0.000 2.588 372 V HA 0.313 4.435 4.120 0.002 0.000 0.304 372 V C -0.159 175.946 176.094 0.018 0.000 1.042 372 V CA -0.697 61.608 62.300 0.008 0.000 0.877 372 V CB 2.067 33.893 31.823 0.005 0.000 0.996 372 V HN 0.096 nan 8.190 nan 0.000 0.425 373 I N 3.157 123.736 120.570 0.015 0.000 2.588 373 I HA 0.237 4.409 4.170 0.002 0.000 0.283 373 I C -0.132 176.005 176.117 0.034 0.000 1.119 373 I CA 0.256 61.570 61.300 0.023 0.000 1.419 373 I CB 0.673 38.684 38.000 0.019 0.000 1.394 373 I HN 0.539 nan 8.210 nan 0.000 0.562 374 C N 5.523 124.858 119.300 0.059 0.000 2.455 374 C HA 0.920 5.382 4.460 0.002 0.000 0.320 374 C C 0.284 175.341 174.990 0.111 0.000 1.226 374 C CA -0.293 58.791 59.018 0.109 0.000 1.569 374 C CB 0.828 28.669 27.740 0.168 0.000 2.200 374 C HN 0.916 nan 8.230 nan 0.000 0.491 375 A N 2.161 125.068 122.820 0.145 0.000 2.602 375 A HA 0.895 5.217 4.320 0.002 0.000 0.290 375 A C -1.658 176.031 177.584 0.174 0.000 1.114 375 A CA -0.382 51.725 52.037 0.117 0.000 0.683 375 A CB 0.979 20.011 19.000 0.053 0.000 1.281 375 A HN 0.668 nan 8.150 nan 0.000 0.416 376 V N 0.906 120.890 119.914 0.117 0.000 2.495 376 V HA 0.580 4.701 4.120 0.002 0.000 0.298 376 V C -0.722 175.418 176.094 0.077 0.000 1.031 376 V CA -0.139 62.235 62.300 0.122 0.000 0.871 376 V CB 1.311 33.181 31.823 0.079 0.000 0.988 376 V HN 0.642 nan 8.190 nan 0.000 0.432 377 I N 6.119 126.733 120.570 0.073 0.000 2.503 377 I HA 0.348 4.520 4.170 0.002 0.000 0.282 377 I C -2.686 173.480 176.117 0.082 0.000 1.059 377 I CA -1.886 59.449 61.300 0.057 0.000 1.081 377 I CB 2.753 40.763 38.000 0.017 0.000 1.210 377 I HN 0.420 nan 8.210 nan 0.000 0.450 378 P HA -0.004 nan 4.420 nan 0.000 0.264 378 P C -0.023 177.359 177.300 0.137 0.000 1.193 378 P CA 0.277 63.423 63.100 0.076 0.000 0.763 378 P CB 0.600 32.333 31.700 0.055 0.000 0.810 379 T N 2.692 117.298 114.554 0.087 0.000 2.882 379 T HA 0.253 4.605 4.350 0.002 0.000 0.287 379 T C 0.012 174.624 174.700 -0.146 0.000 1.014 379 T CA -0.213 61.938 62.100 0.086 0.000 1.049 379 T CB -0.176 68.748 68.868 0.093 0.000 1.001 379 T HN 0.260 nan 8.240 nan 0.000 0.525 380 N N 2.252 120.615 118.700 -0.562 0.000 2.710 380 N HA 0.175 4.917 4.740 0.002 0.000 0.244 380 N C 0.444 175.564 175.510 -0.651 0.000 1.321 380 N CA -0.267 52.413 53.050 -0.618 0.000 0.758 380 N CB 0.968 39.039 38.487 -0.693 0.000 1.284 380 N HN 0.714 nan 8.380 nan 0.000 0.530 381 E N 0.349 120.348 120.200 -0.335 0.000 2.150 381 E HA -0.151 4.201 4.350 0.002 0.000 0.193 381 E C 0.587 177.071 176.600 -0.193 0.000 0.985 381 E CA 1.217 57.480 56.400 -0.228 0.000 0.814 381 E CB 0.416 30.041 29.700 -0.126 0.000 0.752 381 E HN 0.463 nan 8.360 nan 0.000 0.466 382 E N 1.046 121.137 120.200 -0.182 0.000 2.072 382 E HA -0.170 4.181 4.350 0.002 0.000 0.191 382 E C 1.832 178.347 176.600 -0.141 0.000 0.985 382 E CA 0.999 57.315 56.400 -0.140 0.000 0.801 382 E CB -0.033 29.594 29.700 -0.122 0.000 0.750 382 E HN 0.094 nan 8.360 nan 0.000 0.452 383 K N -0.018 120.266 120.400 -0.193 0.000 2.057 383 K HA -0.138 4.183 4.320 0.002 0.000 0.206 383 K C 2.091 178.631 176.600 -0.099 0.000 1.050 383 K CA 1.271 57.470 56.287 -0.146 0.000 0.935 383 K CB -0.076 32.317 32.500 -0.179 0.000 0.715 383 K HN 0.048 nan 8.250 nan 0.000 0.439 384 M N 1.264 120.768 119.600 -0.160 0.000 2.108 384 M HA -0.113 4.368 4.480 0.002 0.000 0.261 384 M C 1.642 177.925 176.300 -0.029 0.000 1.066 384 M CA 1.560 56.847 55.300 -0.021 0.000 1.107 384 M CB -0.133 32.455 32.600 -0.021 0.000 1.356 384 M HN 0.225 nan 8.290 nan 0.000 0.406 385 I N -0.301 120.228 120.570 -0.069 0.000 2.179 385 I HA -0.268 3.904 4.170 0.002 0.000 0.242 385 I C 2.412 178.501 176.117 -0.046 0.000 1.088 385 I CA 1.196 62.458 61.300 -0.063 0.000 1.357 385 I CB -0.826 37.120 38.000 -0.090 0.000 1.051 385 I HN 0.405 nan 8.210 nan 0.000 0.409 386 A N 0.946 123.736 122.820 -0.050 0.000 1.908 386 A HA -0.175 4.146 4.320 0.002 0.000 0.218 386 A C 2.305 179.888 177.584 -0.001 0.000 1.181 386 A CA 1.435 53.452 52.037 -0.034 0.000 0.627 386 A CB -0.878 18.099 19.000 -0.039 0.000 0.818 386 A HN 0.386 nan 8.150 nan 0.000 0.445 387 L N -0.660 120.571 121.223 0.014 0.000 2.083 387 L HA -0.203 4.138 4.340 0.002 0.000 0.209 387 L C 2.076 178.984 176.870 0.064 0.000 1.083 387 L CA 1.453 56.321 54.840 0.046 0.000 0.752 387 L CB -0.561 41.535 42.059 0.061 0.000 0.899 387 L HN 0.307 nan 8.230 nan 0.000 0.433 388 D N -0.082 120.343 120.400 0.041 0.000 2.117 388 D HA -0.116 4.526 4.640 0.002 0.000 0.198 388 D C 2.238 178.588 176.300 0.083 0.000 0.982 388 D CA 1.394 55.425 54.000 0.052 0.000 0.828 388 D CB -0.044 40.769 40.800 0.021 0.000 0.967 388 D HN 0.272 nan 8.370 nan 0.000 0.464 389 A N 0.752 123.596 122.820 0.040 0.000 1.883 389 A HA -0.162 4.160 4.320 0.002 0.000 0.217 389 A C 2.375 179.988 177.584 0.047 0.000 1.186 389 A CA 1.050 53.104 52.037 0.029 0.000 0.624 389 A CB -0.826 18.166 19.000 -0.013 0.000 0.822 389 A HN 0.211 nan 8.150 nan 0.000 0.444 390 I N -1.367 119.232 120.570 0.048 0.000 2.208 390 I HA -0.322 3.850 4.170 0.002 0.000 0.245 390 I C 2.516 178.672 176.117 0.066 0.000 1.097 390 I CA 2.024 63.352 61.300 0.045 0.000 1.363 390 I CB -0.536 37.490 38.000 0.043 0.000 1.051 390 I HN 0.601 nan 8.210 nan 0.000 0.413 391 H N 1.255 120.335 119.070 0.016 0.000 2.290 391 H HA -0.143 4.415 4.556 0.002 0.000 0.298 391 H C 2.116 177.459 175.328 0.024 0.000 1.087 391 H CA 1.779 57.841 56.048 0.023 0.000 1.291 391 H CB -0.085 29.695 29.762 0.029 0.000 1.369 391 H HN 0.187 nan 8.280 nan 0.000 0.492 392 L N -0.214 121.107 121.223 0.163 0.000 2.456 392 L HA -0.026 4.316 4.340 0.002 0.000 0.224 392 L C 2.563 179.449 176.870 0.026 0.000 1.148 392 L CA 0.640 55.540 54.840 0.101 0.000 0.825 392 L CB -0.368 41.763 42.059 0.119 0.000 0.937 392 L HN 0.489 nan 8.230 nan 0.000 0.450 393 G N -0.262 108.543 108.800 0.009 0.000 2.509 393 G HA2 -0.185 3.776 3.960 0.002 0.000 0.218 393 G HA3 -0.185 3.776 3.960 0.002 0.000 0.218 393 G C 1.231 176.118 174.900 -0.022 0.000 1.124 393 G CA 0.205 45.304 45.100 -0.003 0.000 0.776 393 G HN 0.364 nan 8.290 nan 0.000 0.547 394 N N 0.141 118.805 118.700 -0.059 0.000 2.336 394 N HA 0.080 4.822 4.740 0.002 0.000 0.189 394 N C 0.295 175.770 175.510 -0.058 0.000 1.113 394 N CA 0.033 53.041 53.050 -0.071 0.000 0.858 394 N CB 1.120 39.535 38.487 -0.120 0.000 0.970 394 N HN 0.096 nan 8.380 nan 0.000 0.471 395 V N 1.583 121.474 119.914 -0.037 0.000 2.904 395 V HA 0.184 4.306 4.120 0.002 0.000 0.305 395 V C 0.363 176.459 176.094 0.004 0.000 1.067 395 V CA -0.480 61.813 62.300 -0.012 0.000 1.044 395 V CB 1.463 33.296 31.823 0.016 0.000 1.050 395 V HN -0.048 nan 8.190 nan 0.000 0.475 396 K N 2.976 123.382 120.400 0.010 0.000 2.316 396 K HA 0.733 5.054 4.320 0.002 0.000 0.267 396 K C -0.160 176.453 176.600 0.022 0.000 1.025 396 K CA -0.059 56.236 56.287 0.014 0.000 0.896 396 K CB 1.534 34.040 32.500 0.011 0.000 1.124 396 K HN 0.770 nan 8.250 nan 0.000 0.451 397 A N 0.000 122.835 122.820 0.025 0.000 2.254 397 A HA 0.000 4.321 4.320 0.002 0.000 0.244 397 A CA 0.000 52.056 52.037 0.031 0.000 0.836 397 A CB 0.000 19.022 19.000 0.037 0.000 0.831 397 A HN 0.000 nan 8.150 nan 0.000 0.486