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 2e1y_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 0.000 175.803 175.800 0.005 0.000 0.967 4 F CA 0.000 58.004 58.000 0.006 0.000 1.383 4 F CB 0.000 39.004 39.000 0.007 0.000 1.145 5 P HA 0.713 nan 4.420 nan 0.000 0.276 5 P C -0.412 176.886 177.300 -0.005 0.000 1.252 5 P CA -0.007 63.094 63.100 0.000 0.000 0.802 5 P CB 2.519 34.219 31.700 0.000 0.000 1.035 6 V N -1.731 118.176 119.914 -0.012 0.000 2.962 6 V HA 0.635 4.757 4.120 0.002 0.000 0.313 6 V C -0.601 175.468 176.094 -0.041 0.000 1.099 6 V CA -0.979 61.309 62.300 -0.021 0.000 0.971 6 V CB 1.839 33.652 31.823 -0.016 0.000 1.028 6 V HN 0.268 nan 8.190 nan 0.000 0.430 7 V N 3.704 123.590 119.914 -0.047 0.000 2.483 7 V HA 0.531 4.652 4.120 0.002 0.000 0.295 7 V C -0.266 175.775 176.094 -0.088 0.000 1.035 7 V CA -0.453 61.804 62.300 -0.072 0.000 0.896 7 V CB 1.395 33.183 31.823 -0.059 0.000 0.986 7 V HN 0.926 nan 8.190 nan 0.000 0.447 8 L N 6.736 127.873 121.223 -0.143 0.000 2.262 8 L HA 0.618 4.959 4.340 0.002 0.000 0.288 8 L C -0.378 176.393 176.870 -0.165 0.000 1.035 8 L CA 0.248 54.997 54.840 -0.151 0.000 0.820 8 L CB 1.256 43.148 42.059 -0.278 0.000 1.204 8 L HN 0.434 nan 8.230 nan 0.000 0.424 9 V N 6.521 126.377 119.914 -0.097 0.000 2.539 9 V HA 0.505 4.626 4.120 0.002 0.000 0.292 9 V C 0.190 176.233 176.094 -0.086 0.000 1.045 9 V CA -0.353 61.875 62.300 -0.120 0.000 0.945 9 V CB 1.556 33.324 31.823 -0.091 0.000 0.993 9 V HN 0.644 nan 8.190 nan 0.000 0.464 10 I N 3.755 124.231 120.570 -0.157 0.000 2.534 10 I HA 0.348 4.519 4.170 0.002 0.000 0.286 10 I C -0.722 175.352 176.117 -0.072 0.000 1.094 10 I CA -0.412 60.821 61.300 -0.111 0.000 1.055 10 I CB 1.932 39.772 38.000 -0.268 0.000 1.225 10 I HN 0.532 nan 8.210 nan 0.000 0.435 11 N N 5.935 124.633 118.700 -0.005 0.000 2.621 11 N HA 0.189 4.930 4.740 0.002 0.000 0.237 11 N C -1.062 174.474 175.510 0.042 0.000 0.997 11 N CA -0.269 52.787 53.050 0.009 0.000 0.918 11 N CB 1.311 39.803 38.487 0.008 0.000 1.122 11 N HN 0.618 nan 8.380 nan 0.000 0.510 12 C N 4.327 123.651 119.300 0.039 0.000 2.138 12 C HA 0.701 5.162 4.460 0.002 0.000 0.398 12 C C 1.237 176.247 174.990 0.034 0.000 1.029 12 C CA -0.497 58.554 59.018 0.055 0.000 1.426 12 C CB -1.992 25.762 27.740 0.023 0.000 1.652 12 C HN 0.710 nan 8.230 nan 0.000 0.486 13 G N 2.666 111.509 108.800 0.072 0.000 2.553 13 G HA2 0.302 4.264 3.960 0.002 0.000 0.278 13 G HA3 0.302 4.264 3.960 0.002 0.000 0.278 13 G C 1.140 176.085 174.900 0.075 0.000 1.349 13 G CA 0.439 45.564 45.100 0.042 0.000 1.037 13 G HN 0.875 nan 8.290 nan 0.000 0.508 14 S N -1.351 114.332 115.700 -0.029 0.000 2.387 14 S HA -0.126 4.345 4.470 0.002 0.000 0.226 14 S C 2.183 176.841 174.600 0.096 0.000 1.026 14 S CA 1.705 59.925 58.200 0.033 0.000 0.972 14 S CB -0.342 62.782 63.200 -0.128 0.000 0.814 14 S HN 0.906 nan 8.310 nan 0.000 0.477 15 S N 0.642 116.359 115.700 0.027 0.000 2.502 15 S HA 0.340 4.811 4.470 0.002 0.000 0.215 15 S C 0.798 175.376 174.600 -0.036 0.000 1.009 15 S CA 0.135 58.328 58.200 -0.012 0.000 0.908 15 S CB -0.134 63.054 63.200 -0.020 0.000 0.801 15 S HN 0.799 nan 8.310 nan 0.000 0.505 16 S N 0.398 116.108 115.700 0.017 0.000 2.794 16 S HA 0.759 5.230 4.470 0.002 0.000 0.299 16 S C -1.176 173.472 174.600 0.081 0.000 1.179 16 S CA -1.027 57.170 58.200 -0.005 0.000 0.838 16 S CB 0.911 64.099 63.200 -0.020 0.000 1.206 16 S HN 0.277 nan 8.310 nan 0.000 0.523 17 I N 1.075 121.684 120.570 0.065 0.000 2.641 17 I HA 0.283 4.454 4.170 0.002 0.000 0.275 17 I C -0.795 175.409 176.117 0.145 0.000 1.129 17 I CA -0.448 60.924 61.300 0.120 0.000 1.094 17 I CB 1.457 39.540 38.000 0.138 0.000 1.232 17 I HN 0.555 nan 8.210 nan 0.000 0.503 18 K N 6.032 126.489 120.400 0.094 0.000 2.378 18 K HA 0.349 4.671 4.320 0.002 0.000 0.288 18 K C -0.526 176.133 176.600 0.099 0.000 1.057 18 K CA 0.062 56.382 56.287 0.055 0.000 0.971 18 K CB 0.498 33.000 32.500 0.003 0.000 0.975 18 K HN 0.414 nan 8.250 nan 0.000 0.475 19 F N -0.875 119.052 119.950 -0.039 0.000 2.618 19 F HA 0.740 5.268 4.527 0.002 0.000 0.332 19 F C -0.391 175.375 175.800 -0.056 0.000 1.061 19 F CA -0.841 57.124 58.000 -0.058 0.000 0.974 19 F CB 1.690 40.657 39.000 -0.056 0.000 1.310 19 F HN 0.186 nan 8.300 nan 0.000 0.491 20 S N 0.257 115.963 115.700 0.012 0.000 2.570 20 S HA 0.701 5.172 4.470 0.002 0.000 0.270 20 S C -1.732 172.905 174.600 0.062 0.000 1.149 20 S CA -0.768 57.379 58.200 -0.090 0.000 0.837 20 S CB 2.087 65.214 63.200 -0.121 0.000 1.124 20 S HN 0.633 nan 8.310 nan 0.000 0.465 21 V N 2.680 122.612 119.914 0.029 0.000 2.443 21 V HA 0.539 4.660 4.120 0.002 0.000 0.293 21 V C -1.241 174.847 176.094 -0.011 0.000 1.021 21 V CA -0.540 61.777 62.300 0.027 0.000 0.848 21 V CB 1.044 32.907 31.823 0.066 0.000 0.998 21 V HN 0.638 nan 8.190 nan 0.000 0.424 22 L N 3.343 124.551 121.223 -0.025 0.000 2.331 22 L HA 0.580 4.921 4.340 0.002 0.000 0.275 22 L C -0.003 176.855 176.870 -0.020 0.000 1.022 22 L CA -0.250 54.573 54.840 -0.028 0.000 0.812 22 L CB 1.506 43.542 42.059 -0.038 0.000 1.257 22 L HN 0.647 nan 8.230 nan 0.000 0.435 23 D N 0.656 121.048 120.400 -0.014 0.000 2.351 23 D HA 0.140 4.782 4.640 0.002 0.000 0.251 23 D C 0.820 177.116 176.300 -0.006 0.000 1.137 23 D CA -0.116 53.879 54.000 -0.008 0.000 0.879 23 D CB 1.480 42.278 40.800 -0.004 0.000 1.181 23 D HN 0.254 nan 8.370 nan 0.000 0.448 24 V N 4.125 124.036 119.914 -0.005 0.000 2.407 24 V HA -0.196 3.926 4.120 0.002 0.000 0.248 24 V C 2.234 178.331 176.094 0.006 0.000 1.055 24 V CA 2.095 64.395 62.300 -0.001 0.000 1.049 24 V CB -0.865 30.958 31.823 -0.000 0.000 0.662 24 V HN 0.753 nan 8.190 nan 0.000 0.455 25 A N 0.689 123.512 122.820 0.005 0.000 1.858 25 A HA -0.204 4.117 4.320 0.002 0.000 0.216 25 A C 2.396 179.986 177.584 0.010 0.000 1.190 25 A CA 2.614 54.656 52.037 0.008 0.000 0.617 25 A CB -0.763 18.241 19.000 0.007 0.000 0.827 25 A HN 0.613 nan 8.150 nan 0.000 0.443 26 T N -7.184 107.374 114.554 0.007 0.000 3.001 26 T HA 0.174 4.525 4.350 0.002 0.000 0.251 26 T C 0.727 175.432 174.700 0.008 0.000 1.040 26 T CA 0.696 62.801 62.100 0.009 0.000 0.985 26 T CB -0.569 68.302 68.868 0.005 0.000 1.011 26 T HN 0.815 nan 8.240 nan 0.000 0.509 27 C N 2.188 121.490 119.300 0.003 0.000 4.326 27 C HA -0.121 4.340 4.460 0.002 0.000 0.284 27 C C 0.025 175.006 174.990 -0.014 0.000 1.419 27 C CA 0.364 59.380 59.018 -0.004 0.000 1.920 27 C CB -2.530 25.215 27.740 0.007 0.000 1.306 27 C HN 0.656 nan 8.230 nan 0.000 0.786 28 D N 0.089 120.482 120.400 -0.011 0.000 2.313 28 D HA 0.409 5.051 4.640 0.002 0.000 0.247 28 D C 0.208 176.493 176.300 -0.025 0.000 1.094 28 D CA -0.030 53.960 54.000 -0.017 0.000 0.925 28 D CB 0.975 41.769 40.800 -0.011 0.000 1.188 28 D HN 0.190 nan 8.370 nan 0.000 0.430 29 V N 2.929 122.823 119.914 -0.034 0.000 2.427 29 V HA 0.032 4.153 4.120 0.002 0.000 0.268 29 V C 1.491 177.567 176.094 -0.030 0.000 1.046 29 V CA -0.061 62.215 62.300 -0.041 0.000 0.970 29 V CB 0.531 32.318 31.823 -0.059 0.000 1.001 29 V HN 0.418 nan 8.190 nan 0.000 0.476 30 L N 3.995 125.207 121.223 -0.019 0.000 2.375 30 L HA 0.342 4.683 4.340 0.002 0.000 0.215 30 L C 0.648 177.516 176.870 -0.004 0.000 1.108 30 L CA 0.868 55.704 54.840 -0.007 0.000 0.830 30 L CB 0.076 42.137 42.059 0.004 0.000 0.959 30 L HN 0.574 nan 8.230 nan 0.000 0.457 31 M N -0.550 119.043 119.600 -0.013 0.000 2.414 31 M HA 0.612 5.093 4.480 0.002 0.000 0.287 31 M C -2.155 174.075 176.300 -0.117 0.000 1.181 31 M CA -0.382 54.908 55.300 -0.016 0.000 0.933 31 M CB 2.685 35.331 32.600 0.076 0.000 1.732 31 M HN -0.108 nan 8.290 nan 0.000 0.486 32 A N 2.031 124.708 122.820 -0.237 0.000 2.556 32 A HA 1.047 5.368 4.320 0.002 0.000 0.294 32 A C -0.821 176.350 177.584 -0.688 0.000 1.091 32 A CA 0.015 51.752 52.037 -0.500 0.000 0.704 32 A CB 2.041 20.862 19.000 -0.298 0.000 1.300 32 A HN 1.123 nan 8.150 nan 0.000 0.406 33 G N -0.936 107.211 108.800 -1.088 0.000 2.489 33 G HA2 0.642 4.604 3.960 0.002 0.000 0.305 33 G HA3 0.642 4.604 3.960 0.002 0.000 0.305 33 G C -1.773 172.913 174.900 -0.357 0.000 1.311 33 G CA 0.187 44.888 45.100 -0.666 0.000 0.813 33 G HN 1.795 nan 8.290 nan 0.000 0.480 34 I N -0.642 119.940 120.570 0.019 0.000 2.724 34 I HA 0.583 4.754 4.170 0.002 0.000 0.284 34 I C -0.761 175.366 176.117 0.017 0.000 1.388 34 I CA -0.846 60.483 61.300 0.048 0.000 1.081 34 I CB 1.479 39.467 38.000 -0.021 0.000 1.368 34 I HN 0.990 nan 8.210 nan 0.000 0.429 35 A N 5.961 128.786 122.820 0.008 0.000 2.774 35 A HA 0.445 4.766 4.320 0.002 0.000 0.326 35 A C -0.426 176.989 177.584 -0.281 0.000 1.478 35 A CA -0.373 51.587 52.037 -0.128 0.000 1.099 35 A CB -0.070 18.905 19.000 -0.042 0.000 1.148 35 A HN 0.734 nan 8.150 nan 0.000 0.519 36 D N 1.343 121.381 120.400 -0.604 0.000 2.432 36 D HA 0.487 5.128 4.640 0.002 0.000 0.258 36 D C 1.257 177.238 176.300 -0.532 0.000 1.146 36 D CA 0.989 54.644 54.000 -0.575 0.000 1.015 36 D CB 1.138 41.546 40.800 -0.653 0.000 1.107 36 D HN 0.937 nan 8.370 nan 0.000 0.529 37 G N 1.144 109.785 108.800 -0.265 0.000 2.246 37 G HA2 -0.212 3.749 3.960 0.002 0.000 0.273 37 G HA3 -0.212 3.749 3.960 0.002 0.000 0.273 37 G C 0.343 175.161 174.900 -0.138 0.000 1.055 37 G CA 0.181 45.209 45.100 -0.121 0.000 0.851 37 G HN 0.267 nan 8.290 nan 0.000 0.500 38 M N -0.218 119.273 119.600 -0.182 0.000 2.228 38 M HA 0.388 4.869 4.480 0.002 0.000 0.351 38 M C 1.575 177.744 176.300 -0.219 0.000 1.233 38 M CA 1.392 56.537 55.300 -0.258 0.000 1.129 38 M CB -0.452 31.909 32.600 -0.398 0.000 1.604 38 M HN 1.538 nan 8.290 nan 0.000 0.457 39 N N -0.216 118.350 118.700 -0.223 0.000 2.924 39 N HA -0.181 4.560 4.740 0.002 0.000 0.210 39 N C 0.609 176.073 175.510 -0.076 0.000 0.902 39 N CA 1.754 54.720 53.050 -0.139 0.000 1.061 39 N CB -2.164 36.256 38.487 -0.111 0.000 0.985 39 N HN 1.072 nan 8.380 nan 0.000 0.600 40 T N -1.953 112.561 114.554 -0.065 0.000 2.849 40 T HA 0.708 5.060 4.350 0.002 0.000 0.284 40 T C 1.554 176.241 174.700 -0.023 0.000 1.004 40 T CA 1.702 63.784 62.100 -0.030 0.000 1.021 40 T CB 0.029 68.890 68.868 -0.011 0.000 1.013 40 T HN 1.643 nan 8.240 nan 0.000 0.527 41 E N 0.264 120.460 120.200 -0.006 0.000 2.106 41 E HA 0.043 4.394 4.350 0.002 0.000 0.192 41 E C 1.448 178.059 176.600 0.019 0.000 0.984 41 E CA 1.216 57.616 56.400 0.002 0.000 0.806 41 E CB -1.383 28.319 29.700 0.004 0.000 0.750 41 E HN 1.080 nan 8.360 nan 0.000 0.458 42 N N 0.495 119.216 118.700 0.035 0.000 2.739 42 N HA 0.598 5.339 4.740 0.002 0.000 0.266 42 N C -0.149 175.433 175.510 0.120 0.000 1.168 42 N CA 0.401 53.497 53.050 0.077 0.000 1.055 42 N CB 0.305 38.840 38.487 0.080 0.000 1.393 42 N HN 0.813 nan 8.380 nan 0.000 0.514 43 A N 1.371 124.252 122.820 0.101 0.000 2.343 43 A HA 0.909 5.230 4.320 0.002 0.000 0.316 43 A C -0.537 177.133 177.584 0.144 0.000 1.104 43 A CA -0.670 51.397 52.037 0.051 0.000 0.768 43 A CB 0.509 19.483 19.000 -0.043 0.000 1.213 43 A HN 1.151 nan 8.150 nan 0.000 0.456 44 F N 0.524 120.471 119.950 -0.005 0.000 2.626 44 F HA 0.807 5.336 4.527 0.002 0.000 0.311 44 F C -1.460 174.354 175.800 0.022 0.000 1.088 44 F CA -1.496 56.508 58.000 0.007 0.000 0.949 44 F CB 1.575 40.580 39.000 0.007 0.000 1.322 44 F HN 0.456 nan 8.300 nan 0.000 0.461 45 L N 2.869 124.204 121.223 0.188 0.000 2.349 45 L HA 0.738 5.080 4.340 0.002 0.000 0.278 45 L C -0.987 176.023 176.870 0.233 0.000 0.996 45 L CA -0.330 54.587 54.840 0.128 0.000 0.825 45 L CB 1.889 44.003 42.059 0.093 0.000 1.243 45 L HN 0.798 nan 8.230 nan 0.000 0.412 46 S N 5.431 121.271 115.700 0.235 0.000 2.667 46 S HA 0.605 5.076 4.470 0.002 0.000 0.304 46 S C -0.324 174.358 174.600 0.137 0.000 1.135 46 S CA -0.560 57.765 58.200 0.209 0.000 1.125 46 S CB 0.378 63.738 63.200 0.267 0.000 0.996 46 S HN 0.527 nan 8.310 nan 0.000 0.474 47 I N 3.376 124.022 120.570 0.127 0.000 2.337 47 I HA 0.224 4.395 4.170 0.002 0.000 0.291 47 I C -0.016 176.122 176.117 0.036 0.000 1.046 47 I CA -0.365 60.993 61.300 0.096 0.000 1.324 47 I CB 0.136 38.225 38.000 0.148 0.000 1.409 47 I HN 0.678 nan 8.210 nan 0.000 0.494 48 N N 4.138 122.825 118.700 -0.021 0.000 2.828 48 N HA -0.184 4.558 4.740 0.002 0.000 0.248 48 N C 0.699 176.205 175.510 -0.007 0.000 1.044 48 N CA 1.318 54.352 53.050 -0.026 0.000 0.851 48 N CB -1.648 36.832 38.487 -0.012 0.000 1.136 48 N HN 1.090 nan 8.380 nan 0.000 0.572 49 G N 0.544 109.352 108.800 0.013 0.000 2.351 49 G HA2 -0.207 3.755 3.960 0.002 0.000 0.297 49 G HA3 -0.207 3.755 3.960 0.002 0.000 0.297 49 G C 0.211 175.123 174.900 0.021 0.000 1.054 49 G CA 0.843 45.960 45.100 0.028 0.000 1.123 49 G HN 0.836 nan 8.290 nan 0.000 0.512 50 D N -1.842 118.576 120.400 0.030 0.000 2.510 50 D HA 0.460 5.102 4.640 0.002 0.000 0.234 50 D C 0.878 177.191 176.300 0.021 0.000 1.178 50 D CA 1.266 55.279 54.000 0.020 0.000 0.816 50 D CB 0.062 40.873 40.800 0.020 0.000 1.143 50 D HN 1.419 nan 8.370 nan 0.000 0.526 51 K N 0.921 121.341 120.400 0.034 0.000 2.599 51 K HA 0.410 4.731 4.320 0.002 0.000 0.300 51 K C -3.012 173.619 176.600 0.052 0.000 1.437 51 K CA -0.880 55.423 56.287 0.028 0.000 0.989 51 K CB -0.771 31.747 32.500 0.031 0.000 1.423 51 K HN -0.080 nan 8.250 nan 0.000 0.507 52 P HA 0.071 nan 4.420 nan 0.000 0.235 52 P C 0.811 178.157 177.300 0.077 0.000 1.080 52 P CA 0.792 63.911 63.100 0.031 0.000 1.096 52 P CB -0.514 31.026 31.700 -0.267 0.000 1.085 53 I N 1.068 121.728 120.570 0.150 0.000 3.378 53 I HA 0.382 4.553 4.170 0.002 0.000 0.284 53 I C 1.113 177.297 176.117 0.112 0.000 1.157 53 I CA -0.197 61.167 61.300 0.106 0.000 1.193 53 I CB -0.733 37.326 38.000 0.099 0.000 1.461 53 I HN 0.398 nan 8.210 nan 0.000 0.674 54 N N 0.830 119.573 118.700 0.072 0.000 2.437 54 N HA 0.737 5.479 4.740 0.002 0.000 0.243 54 N C -0.429 175.114 175.510 0.054 0.000 1.041 54 N CA 0.375 53.461 53.050 0.060 0.000 0.940 54 N CB 0.879 39.387 38.487 0.035 0.000 1.133 54 N HN 2.418 nan 8.380 nan 0.000 0.506 55 L N -0.094 121.167 121.223 0.063 0.000 3.313 55 L HA 0.878 5.219 4.340 0.002 0.000 0.339 55 L C 0.923 177.804 176.870 0.019 0.000 1.309 55 L CA -0.066 54.793 54.840 0.032 0.000 0.867 55 L CB -0.891 41.182 42.059 0.023 0.000 1.316 55 L HN 1.137 nan 8.230 nan 0.000 0.604 56 A N -1.390 121.447 122.820 0.028 0.000 2.462 56 A HA 0.542 4.864 4.320 0.002 0.000 0.243 56 A C 1.355 178.939 177.584 -0.000 0.000 1.076 56 A CA 1.175 53.225 52.037 0.022 0.000 0.773 56 A CB -0.797 18.219 19.000 0.028 0.000 1.010 56 A HN 2.460 nan 8.150 nan 0.000 0.493 57 H N -1.283 117.781 119.070 -0.010 0.000 2.677 57 H HA 0.136 4.693 4.556 0.002 0.000 0.321 57 H C 0.464 175.773 175.328 -0.032 0.000 1.171 57 H CA 1.424 57.459 56.048 -0.022 0.000 1.139 57 H CB -2.031 27.724 29.762 -0.012 0.000 1.515 57 H HN 2.448 nan 8.280 nan 0.000 0.423 58 S N 0.323 115.993 115.700 -0.050 0.000 2.566 58 S HA 0.718 5.189 4.470 0.002 0.000 0.298 58 S C 0.461 175.002 174.600 -0.098 0.000 1.083 58 S CA -0.340 57.827 58.200 -0.055 0.000 0.978 58 S CB 0.952 64.127 63.200 -0.043 0.000 1.073 58 S HN 1.418 nan 8.310 nan 0.000 0.491 59 N N -0.709 117.947 118.700 -0.073 0.000 2.405 59 N HA 0.349 5.090 4.740 0.002 0.000 0.269 59 N C 0.297 175.751 175.510 -0.094 0.000 1.249 59 N CA -0.416 52.578 53.050 -0.094 0.000 0.974 59 N CB -0.200 38.290 38.487 0.005 0.000 1.204 59 N HN 0.572 nan 8.380 nan 0.000 0.565 60 Y N -1.599 118.703 120.300 0.004 0.000 2.207 60 Y HA -0.194 4.357 4.550 0.002 0.000 0.287 60 Y C 2.366 178.273 175.900 0.012 0.000 1.156 60 Y CA 1.810 59.913 58.100 0.005 0.000 1.182 60 Y CB -0.095 38.371 38.460 0.011 0.000 0.979 60 Y HN 0.753 nan 8.280 nan 0.000 0.521 61 E N 0.020 120.323 120.200 0.172 0.000 2.152 61 E HA -0.167 4.184 4.350 0.002 0.000 0.192 61 E C 1.408 178.048 176.600 0.068 0.000 0.983 61 E CA 1.189 57.662 56.400 0.121 0.000 0.818 61 E CB 0.057 29.839 29.700 0.137 0.000 0.758 61 E HN 0.397 nan 8.360 nan 0.000 0.467 62 D N 0.488 120.912 120.400 0.040 0.000 2.084 62 D HA -0.130 4.512 4.640 0.002 0.000 0.196 62 D C 1.911 178.209 176.300 -0.003 0.000 0.985 62 D CA 1.327 55.332 54.000 0.009 0.000 0.826 62 D CB -0.471 40.325 40.800 -0.006 0.000 0.978 62 D HN 0.281 nan 8.370 nan 0.000 0.456 63 A N 1.445 124.259 122.820 -0.010 0.000 1.884 63 A HA -0.214 4.107 4.320 0.002 0.000 0.219 63 A C 2.707 180.279 177.584 -0.019 0.000 1.197 63 A CA 3.094 55.119 52.037 -0.021 0.000 0.637 63 A CB -1.323 17.658 19.000 -0.031 0.000 0.827 63 A HN 0.295 nan 8.150 nan 0.000 0.450 64 L N -1.098 120.132 121.223 0.012 0.000 2.141 64 L HA 0.110 4.452 4.340 0.002 0.000 0.209 64 L C 2.925 179.790 176.870 -0.009 0.000 1.094 64 L CA 3.043 57.885 54.840 0.004 0.000 0.763 64 L CB -2.381 39.721 42.059 0.070 0.000 0.908 64 L HN 0.756 nan 8.230 nan 0.000 0.437 65 K N -0.273 120.122 120.400 -0.009 0.000 2.097 65 K HA 0.211 4.532 4.320 0.002 0.000 0.205 65 K C 2.566 179.142 176.600 -0.040 0.000 1.050 65 K CA 2.090 58.357 56.287 -0.035 0.000 0.938 65 K CB -1.351 31.131 32.500 -0.029 0.000 0.718 65 K HN 1.125 nan 8.250 nan 0.000 0.442 66 A N 1.117 123.917 122.820 -0.034 0.000 1.883 66 A HA -0.055 4.267 4.320 0.002 0.000 0.217 66 A C 2.455 180.007 177.584 -0.052 0.000 1.186 66 A CA 1.734 53.752 52.037 -0.030 0.000 0.624 66 A CB -0.405 18.584 19.000 -0.018 0.000 0.822 66 A HN 0.508 nan 8.150 nan 0.000 0.444 67 I N -0.277 120.226 120.570 -0.112 0.000 2.286 67 I HA -0.265 3.907 4.170 0.002 0.000 0.248 67 I C 2.954 178.984 176.117 -0.144 0.000 1.115 67 I CA 0.908 62.063 61.300 -0.242 0.000 1.392 67 I CB -0.362 37.298 38.000 -0.566 0.000 1.065 67 I HN 0.367 nan 8.210 nan 0.000 0.418 68 A N 0.940 123.729 122.820 -0.052 0.000 1.865 68 A HA -0.258 4.064 4.320 0.002 0.000 0.217 68 A C 2.623 180.211 177.584 0.005 0.000 1.191 68 A CA 2.426 54.485 52.037 0.037 0.000 0.623 68 A CB -1.642 17.326 19.000 -0.054 0.000 0.826 68 A HN 0.431 nan 8.150 nan 0.000 0.444 69 F N -0.254 119.682 119.950 -0.023 0.000 2.216 69 F HA -0.076 4.452 4.527 0.002 0.000 0.300 69 F C 2.275 178.077 175.800 0.004 0.000 1.085 69 F CA 1.862 59.854 58.000 -0.013 0.000 1.326 69 F CB -0.718 38.272 39.000 -0.017 0.000 1.027 69 F HN 0.360 nan 8.300 nan 0.000 0.497 70 E N 0.157 120.358 120.200 0.002 0.000 2.152 70 E HA -0.078 4.273 4.350 0.002 0.000 0.192 70 E C 2.408 179.030 176.600 0.037 0.000 0.983 70 E CA 0.785 57.199 56.400 0.023 0.000 0.818 70 E CB -0.388 29.332 29.700 0.034 0.000 0.758 70 E HN 0.689 nan 8.360 nan 0.000 0.467 71 L N 0.424 121.666 121.223 0.031 0.000 2.056 71 L HA -0.128 4.213 4.340 0.002 0.000 0.207 71 L C 2.566 179.469 176.870 0.055 0.000 1.078 71 L CA 1.185 56.058 54.840 0.054 0.000 0.749 71 L CB -0.477 41.624 42.059 0.071 0.000 0.901 71 L HN 0.158 nan 8.230 nan 0.000 0.433 72 E N 1.026 121.255 120.200 0.048 0.000 2.110 72 E HA -0.254 4.098 4.350 0.002 0.000 0.193 72 E C 2.372 178.989 176.600 0.028 0.000 0.988 72 E CA 1.766 58.188 56.400 0.036 0.000 0.804 72 E CB 0.137 29.849 29.700 0.020 0.000 0.745 72 E HN 0.411 nan 8.360 nan 0.000 0.458 73 K N 1.330 121.746 120.400 0.026 0.000 2.152 73 K HA -0.115 4.207 4.320 0.002 0.000 0.206 73 K C 1.768 178.385 176.600 0.028 0.000 1.048 73 K CA 1.617 57.918 56.287 0.024 0.000 0.933 73 K CB -0.677 31.838 32.500 0.025 0.000 0.721 73 K HN 0.149 nan 8.250 nan 0.000 0.447 74 R N 0.568 121.089 120.500 0.035 0.000 2.721 74 R HA 0.112 4.453 4.340 0.002 0.000 0.296 74 R C -0.760 175.559 176.300 0.032 0.000 1.174 74 R CA -0.051 56.070 56.100 0.035 0.000 1.129 74 R CB 0.000 30.326 30.300 0.043 0.000 1.316 74 R HN 0.338 nan 8.270 nan 0.000 0.571 75 D N 1.653 122.070 120.400 0.030 0.000 2.733 75 D HA -0.142 4.499 4.640 0.002 0.000 0.232 75 D C 0.003 176.321 176.300 0.031 0.000 1.161 75 D CA 1.111 55.128 54.000 0.028 0.000 0.653 75 D CB -0.489 40.324 40.800 0.022 0.000 1.052 75 D HN 0.291 nan 8.370 nan 0.000 0.424 76 L N -4.560 116.686 121.223 0.039 0.000 3.289 76 L HA 0.396 4.737 4.340 0.002 0.000 0.291 76 L C 1.431 178.334 176.870 0.054 0.000 1.279 76 L CA -0.460 54.403 54.840 0.040 0.000 1.025 76 L CB 0.334 42.414 42.059 0.035 0.000 1.413 76 L HN -0.269 nan 8.230 nan 0.000 0.593 77 T N -0.347 114.249 114.554 0.070 0.000 2.814 77 T HA -0.001 4.351 4.350 0.002 0.000 0.254 77 T C 1.523 176.285 174.700 0.104 0.000 1.037 77 T CA 1.750 63.919 62.100 0.115 0.000 1.143 77 T CB -0.188 68.745 68.868 0.108 0.000 0.866 77 T HN 0.679 nan 8.240 nan 0.000 0.431 78 D N 0.347 120.788 120.400 0.068 0.000 2.338 78 D HA 0.207 4.848 4.640 0.002 0.000 0.239 78 D C 1.716 178.041 176.300 0.043 0.000 1.095 78 D CA 0.669 54.702 54.000 0.056 0.000 0.888 78 D CB -0.428 40.395 40.800 0.039 0.000 0.899 78 D HN 0.340 nan 8.370 nan 0.000 0.525 79 S N -0.894 114.829 115.700 0.038 0.000 2.603 79 S HA 0.224 4.695 4.470 0.002 0.000 0.232 79 S C 0.640 175.245 174.600 0.007 0.000 1.016 79 S CA -0.007 58.206 58.200 0.021 0.000 0.976 79 S CB 0.426 63.636 63.200 0.018 0.000 0.921 79 S HN 0.310 nan 8.310 nan 0.000 0.516 80 V N 3.290 123.208 119.914 0.006 0.000 2.326 80 V HA 0.299 4.420 4.120 0.002 0.000 0.249 80 V C 1.344 177.416 176.094 -0.037 0.000 1.114 80 V CA 0.281 62.554 62.300 -0.046 0.000 1.028 80 V CB -0.046 31.706 31.823 -0.118 0.000 1.170 80 V HN 0.467 nan 8.190 nan 0.000 0.494 81 A N 5.849 128.650 122.820 -0.032 0.000 1.929 81 A HA 0.266 4.587 4.320 0.002 0.000 0.216 81 A C 0.770 178.336 177.584 -0.030 0.000 1.176 81 A CA 0.961 52.987 52.037 -0.018 0.000 0.628 81 A CB 0.053 19.046 19.000 -0.011 0.000 0.816 81 A HN 0.613 nan 8.150 nan 0.000 0.444 82 L N -0.670 120.517 121.223 -0.060 0.000 2.422 82 L HA 0.548 4.889 4.340 0.002 0.000 0.264 82 L C -1.212 175.585 176.870 -0.121 0.000 0.984 82 L CA -0.412 54.390 54.840 -0.063 0.000 0.819 82 L CB 2.339 44.374 42.059 -0.040 0.000 1.330 82 L HN 0.080 nan 8.230 nan 0.000 0.410 83 I N 1.522 122.021 120.570 -0.118 0.000 2.389 83 I HA 0.456 4.627 4.170 0.002 0.000 0.288 83 I C 0.357 176.392 176.117 -0.136 0.000 0.999 83 I CA -0.408 60.778 61.300 -0.189 0.000 1.129 83 I CB 1.915 39.778 38.000 -0.229 0.000 1.288 83 I HN 0.669 nan 8.210 nan 0.000 0.444 84 G N 5.075 113.761 108.800 -0.191 0.000 2.332 84 G HA2 0.424 4.385 3.960 0.002 0.000 0.310 84 G HA3 0.424 4.385 3.960 0.002 0.000 0.310 84 G C -0.688 174.048 174.900 -0.273 0.000 1.123 84 G CA -0.255 44.752 45.100 -0.154 0.000 0.873 84 G HN 0.583 nan 8.290 nan 0.000 0.460 85 H N 1.471 120.447 119.070 -0.156 0.000 2.505 85 H HA 0.305 4.862 4.556 0.002 0.000 0.338 85 H C -0.198 174.997 175.328 -0.222 0.000 1.057 85 H CA -0.586 55.360 56.048 -0.170 0.000 1.202 85 H CB 2.366 32.017 29.762 -0.185 0.000 1.466 85 H HN 0.503 nan 8.280 nan 0.000 0.499 86 R N 3.653 124.107 120.500 -0.076 0.000 2.265 86 R HA 0.262 4.603 4.340 0.002 0.000 0.314 86 R C -0.766 175.466 176.300 -0.113 0.000 1.053 86 R CA -0.460 55.573 56.100 -0.111 0.000 0.931 86 R CB 0.228 30.489 30.300 -0.064 0.000 1.024 86 R HN 0.404 nan 8.270 nan 0.000 0.457 87 I N 4.261 124.718 120.570 -0.190 0.000 2.433 87 I HA 0.252 4.424 4.170 0.002 0.000 0.292 87 I C 1.035 177.163 176.117 0.019 0.000 1.001 87 I CA -0.670 60.556 61.300 -0.123 0.000 1.119 87 I CB 1.152 38.997 38.000 -0.258 0.000 1.289 87 I HN 0.847 nan 8.210 nan 0.000 0.438 88 A N 5.053 127.917 122.820 0.072 0.000 1.898 88 A HA -0.100 4.221 4.320 0.002 0.000 0.216 88 A C 0.827 178.553 177.584 0.237 0.000 1.181 88 A CA 1.574 53.677 52.037 0.110 0.000 0.620 88 A CB -0.161 18.874 19.000 0.058 0.000 0.819 88 A HN 0.754 nan 8.150 nan 0.000 0.442 89 H N -2.303 116.859 119.070 0.153 0.000 2.782 89 H HA 0.467 5.025 4.556 0.002 0.000 0.347 89 H C 0.277 175.658 175.328 0.088 0.000 1.038 89 H CA 0.143 56.266 56.048 0.125 0.000 1.255 89 H CB 1.670 31.462 29.762 0.049 0.000 1.623 89 H HN 0.091 nan 8.280 nan 0.000 0.525 90 G N 1.965 110.902 108.800 0.228 0.000 3.228 90 G HA2 0.347 4.308 3.960 0.002 0.000 0.245 90 G HA3 0.347 4.308 3.960 0.002 0.000 0.245 90 G C 0.844 175.808 174.900 0.107 0.000 1.051 90 G CA 0.363 45.547 45.100 0.140 0.000 0.809 90 G HN 1.001 nan 8.290 nan 0.000 0.531 91 G N 1.318 110.140 108.800 0.037 0.000 2.594 91 G HA2 -0.330 3.631 3.960 0.002 0.000 0.297 91 G HA3 -0.330 3.631 3.960 0.002 0.000 0.297 91 G C 0.599 175.524 174.900 0.043 0.000 1.273 91 G CA 0.533 45.538 45.100 -0.159 0.000 0.974 91 G HN 0.400 nan 8.290 nan 0.000 0.552 92 E N 0.198 120.418 120.200 0.034 0.000 2.476 92 E HA 0.331 4.682 4.350 0.002 0.000 0.196 92 E C 2.287 178.790 176.600 -0.162 0.000 1.029 92 E CA -0.115 56.275 56.400 -0.017 0.000 0.896 92 E CB 0.282 29.971 29.700 -0.019 0.000 1.012 92 E HN 0.428 nan 8.360 nan 0.000 0.475 93 L N -0.390 120.649 121.223 -0.307 0.000 2.354 93 L HA 0.164 4.505 4.340 0.002 0.000 0.212 93 L C 0.283 176.657 176.870 -0.828 0.000 1.091 93 L CA 0.471 54.942 54.840 -0.614 0.000 0.828 93 L CB 0.226 41.757 42.059 -0.881 0.000 0.973 93 L HN 0.039 nan 8.230 nan 0.000 0.461 94 F N -0.199 119.559 119.950 -0.319 0.000 2.403 94 F HA 0.203 4.731 4.527 0.002 0.000 0.355 94 F C 1.092 176.735 175.800 -0.262 0.000 1.119 94 F CA -0.664 57.065 58.000 -0.452 0.000 1.007 94 F CB 1.404 39.680 39.000 -1.208 0.000 1.194 94 F HN -0.179 nan 8.300 nan 0.000 0.443 95 T N -1.296 113.265 114.554 0.011 0.000 3.023 95 T HA 0.231 4.582 4.350 0.002 0.000 0.253 95 T C 0.092 174.850 174.700 0.096 0.000 1.038 95 T CA -0.029 62.090 62.100 0.033 0.000 0.962 95 T CB -0.060 68.811 68.868 0.006 0.000 1.018 95 T HN 0.662 nan 8.240 nan 0.000 0.521 96 Q N -0.401 119.492 119.800 0.155 0.000 2.738 96 Q HA 0.598 4.939 4.340 0.002 0.000 0.301 96 Q C -1.486 174.690 176.000 0.293 0.000 0.901 96 Q CA -1.066 54.851 55.803 0.189 0.000 0.756 96 Q CB 0.793 29.611 28.738 0.133 0.000 1.463 96 Q HN -0.039 nan 8.270 nan 0.000 0.432 97 S N 0.378 116.217 115.700 0.232 0.000 2.572 97 S HA 0.500 4.971 4.470 0.002 0.000 0.279 97 S C -0.103 174.626 174.600 0.216 0.000 1.341 97 S CA -0.189 58.139 58.200 0.214 0.000 1.043 97 S CB 0.797 64.050 63.200 0.089 0.000 0.887 97 S HN 0.669 nan 8.310 nan 0.000 0.516 98 V N 0.332 120.368 119.914 0.203 0.000 3.049 98 V HA 0.595 4.717 4.120 0.002 0.000 0.309 98 V C -0.604 175.556 176.094 0.110 0.000 1.148 98 V CA -1.156 61.259 62.300 0.192 0.000 0.990 98 V CB 1.373 33.374 31.823 0.296 0.000 1.039 98 V HN 0.777 nan 8.190 nan 0.000 0.430 99 I N 3.321 123.951 120.570 0.101 0.000 2.533 99 I HA 0.262 4.433 4.170 0.002 0.000 0.284 99 I C 0.207 176.360 176.117 0.061 0.000 1.109 99 I CA -0.001 61.339 61.300 0.067 0.000 1.412 99 I CB 0.867 38.904 38.000 0.062 0.000 1.396 99 I HN 0.522 nan 8.210 nan 0.000 0.543 100 I N 6.697 127.283 120.570 0.028 0.000 2.533 100 I HA 0.097 4.268 4.170 0.002 0.000 0.284 100 I C 0.691 176.821 176.117 0.022 0.000 1.109 100 I CA 0.359 61.663 61.300 0.006 0.000 1.412 100 I CB 0.474 38.437 38.000 -0.060 0.000 1.396 100 I HN 0.679 nan 8.210 nan 0.000 0.543 101 T N 0.091 114.668 114.554 0.038 0.000 2.778 101 T HA 0.273 4.624 4.350 0.002 0.000 0.293 101 T C 0.494 175.217 174.700 0.039 0.000 1.144 101 T CA -0.801 61.322 62.100 0.039 0.000 1.010 101 T CB 1.736 70.634 68.868 0.051 0.000 1.325 101 T HN 0.406 nan 8.240 nan 0.000 0.515 102 D N 0.262 120.684 120.400 0.036 0.000 2.123 102 D HA -0.128 4.513 4.640 0.002 0.000 0.196 102 D C 1.706 178.035 176.300 0.049 0.000 0.992 102 D CA 1.558 55.580 54.000 0.035 0.000 0.833 102 D CB -0.128 40.691 40.800 0.031 0.000 0.954 102 D HN 0.817 nan 8.370 nan 0.000 0.455 103 E N 0.233 120.467 120.200 0.057 0.000 2.085 103 E HA -0.179 4.172 4.350 0.002 0.000 0.194 103 E C 2.048 178.715 176.600 0.110 0.000 0.994 103 E CA 0.791 57.231 56.400 0.067 0.000 0.801 103 E CB 0.084 29.821 29.700 0.062 0.000 0.743 103 E HN 0.127 nan 8.360 nan 0.000 0.453 104 I N 0.921 121.575 120.570 0.139 0.000 2.315 104 I HA -0.217 3.954 4.170 0.002 0.000 0.248 104 I C 2.421 178.646 176.117 0.180 0.000 1.117 104 I CA 0.914 62.352 61.300 0.230 0.000 1.404 104 I CB -0.849 37.269 38.000 0.197 0.000 1.071 104 I HN 0.237 nan 8.210 nan 0.000 0.419 105 I N 0.955 121.577 120.570 0.087 0.000 2.142 105 I HA -0.312 3.859 4.170 0.002 0.000 0.240 105 I C 2.242 178.407 176.117 0.080 0.000 1.078 105 I CA 1.440 62.771 61.300 0.051 0.000 1.343 105 I CB -0.437 37.571 38.000 0.013 0.000 1.046 105 I HN 0.187 nan 8.210 nan 0.000 0.405 106 D N 0.867 121.315 120.400 0.079 0.000 2.116 106 D HA -0.190 4.452 4.640 0.002 0.000 0.193 106 D C 1.872 178.228 176.300 0.093 0.000 0.998 106 D CA 1.335 55.378 54.000 0.072 0.000 0.836 106 D CB -0.562 40.270 40.800 0.053 0.000 0.951 106 D HN 0.341 nan 8.370 nan 0.000 0.449 107 N N 0.586 119.372 118.700 0.143 0.000 2.188 107 N HA -0.050 4.691 4.740 0.002 0.000 0.184 107 N C 2.142 177.820 175.510 0.279 0.000 1.018 107 N CA 0.316 53.467 53.050 0.168 0.000 0.858 107 N CB -0.243 38.353 38.487 0.182 0.000 0.989 107 N HN 0.294 nan 8.380 nan 0.000 0.426 108 I N 0.692 121.455 120.570 0.321 0.000 2.226 108 I HA -0.202 3.969 4.170 0.002 0.000 0.245 108 I C 2.507 178.676 176.117 0.087 0.000 1.100 108 I CA 0.810 62.238 61.300 0.213 0.000 1.374 108 I CB -0.126 37.933 38.000 0.097 0.000 1.057 108 I HN 0.066 nan 8.210 nan 0.000 0.413 109 R N 0.858 121.407 120.500 0.081 0.000 2.152 109 R HA -0.128 4.214 4.340 0.002 0.000 0.232 109 R C 2.390 178.730 176.300 0.066 0.000 1.117 109 R CA 1.176 57.324 56.100 0.079 0.000 0.981 109 R CB -0.004 30.355 30.300 0.098 0.000 0.870 109 R HN 0.274 nan 8.270 nan 0.000 0.451 110 R N -0.450 120.081 120.500 0.052 0.000 2.062 110 R HA -0.068 4.273 4.340 0.002 0.000 0.229 110 R C 2.146 178.438 176.300 -0.014 0.000 1.128 110 R CA 1.576 57.689 56.100 0.021 0.000 0.960 110 R CB -0.090 30.212 30.300 0.003 0.000 0.855 110 R HN 0.223 nan 8.270 nan 0.000 0.432 111 V N -2.115 117.787 119.914 -0.020 0.000 3.461 111 V HA 0.030 4.152 4.120 0.002 0.000 0.267 111 V C 1.665 177.655 176.094 -0.174 0.000 1.186 111 V CA 1.074 63.320 62.300 -0.091 0.000 1.154 111 V CB 0.423 32.219 31.823 -0.045 0.000 0.802 111 V HN 0.067 nan 8.190 nan 0.000 0.474 112 S N 1.691 117.292 115.700 -0.166 0.000 2.370 112 S HA -0.070 4.402 4.470 0.002 0.000 0.226 112 S C -0.063 174.342 174.600 -0.324 0.000 1.033 112 S CA 2.259 60.239 58.200 -0.367 0.000 1.011 112 S CB -1.351 61.456 63.200 -0.654 0.000 0.852 112 S HN 0.575 nan 8.310 nan 0.000 0.457 113 P HA -0.065 nan 4.420 nan 0.000 0.220 113 P C 0.969 178.213 177.300 -0.093 0.000 1.144 113 P CA 0.867 63.959 63.100 -0.014 0.000 0.800 113 P CB -0.200 31.517 31.700 0.027 0.000 0.772 114 L N -2.208 118.872 121.223 -0.238 0.000 2.465 114 L HA 0.032 4.373 4.340 0.002 0.000 0.224 114 L C 1.053 177.737 176.870 -0.310 0.000 1.145 114 L CA 0.565 55.186 54.840 -0.365 0.000 0.834 114 L CB -0.401 41.164 42.059 -0.824 0.000 0.944 114 L HN -0.070 nan 8.230 nan 0.000 0.451 115 A N -1.371 121.320 122.820 -0.216 0.000 3.307 115 A HA 0.424 4.745 4.320 0.002 0.000 0.289 115 A C -2.096 175.469 177.584 -0.032 0.000 1.138 115 A CA -0.679 51.331 52.037 -0.045 0.000 0.860 115 A CB 0.132 19.169 19.000 0.062 0.000 1.318 115 A HN -0.094 nan 8.150 nan 0.000 0.551 116 P HA -0.164 nan 4.420 nan 0.000 0.214 116 P C 2.373 179.801 177.300 0.215 0.000 1.163 116 P CA 2.695 65.892 63.100 0.162 0.000 0.889 116 P CB 0.100 31.927 31.700 0.212 0.000 0.790 117 L N -0.483 120.844 121.223 0.173 0.000 1.944 117 L HA -0.273 4.069 4.340 0.002 0.000 0.218 117 L C 2.562 179.459 176.870 0.046 0.000 1.075 117 L CA 2.898 57.800 54.840 0.102 0.000 0.767 117 L CB -2.689 39.393 42.059 0.039 0.000 0.890 117 L HN 0.088 nan 8.230 nan 0.000 0.434 118 H N -0.710 118.360 119.070 0.000 0.000 2.326 118 H HA -0.096 4.461 4.556 0.002 0.000 0.301 118 H C 2.319 177.609 175.328 -0.064 0.000 1.081 118 H CA 1.734 57.768 56.048 -0.023 0.000 1.334 118 H CB -0.279 29.463 29.762 -0.034 0.000 1.385 118 H HN 0.620 nan 8.280 nan 0.000 0.504 119 N N -0.254 118.441 118.700 -0.009 0.000 2.120 119 N HA -0.136 4.606 4.740 0.002 0.000 0.188 119 N C 1.307 176.700 175.510 -0.194 0.000 1.024 119 N CA 1.009 53.968 53.050 -0.151 0.000 0.852 119 N CB -0.299 38.019 38.487 -0.282 0.000 1.003 119 N HN 0.412 nan 8.380 nan 0.000 0.424 120 Y N 0.091 120.378 120.300 -0.022 0.000 2.352 120 Y HA -0.055 4.496 4.550 0.002 0.000 0.292 120 Y C 2.242 178.051 175.900 -0.152 0.000 1.136 120 Y CA 0.685 58.748 58.100 -0.062 0.000 1.227 120 Y CB -0.077 38.363 38.460 -0.034 0.000 0.991 120 Y HN 0.093 nan 8.280 nan 0.000 0.545 121 A N 0.549 123.329 122.820 -0.067 0.000 1.929 121 A HA -0.181 4.140 4.320 0.002 0.000 0.216 121 A C 1.809 179.204 177.584 -0.314 0.000 1.176 121 A CA 1.659 53.490 52.037 -0.344 0.000 0.628 121 A CB -0.808 18.047 19.000 -0.242 0.000 0.816 121 A HN 0.569 nan 8.150 nan 0.000 0.444 122 N N 0.053 118.663 118.700 -0.149 0.000 2.120 122 N HA -0.101 4.640 4.740 0.002 0.000 0.188 122 N C 1.580 177.010 175.510 -0.134 0.000 1.024 122 N CA 1.298 54.283 53.050 -0.109 0.000 0.852 122 N CB -0.316 38.128 38.487 -0.071 0.000 1.003 122 N HN 0.402 nan 8.380 nan 0.000 0.424 123 L N 0.591 121.741 121.223 -0.122 0.000 2.083 123 L HA -0.163 4.178 4.340 0.002 0.000 0.209 123 L C 2.304 179.094 176.870 -0.133 0.000 1.083 123 L CA 0.913 55.690 54.840 -0.106 0.000 0.752 123 L CB -0.314 41.735 42.059 -0.017 0.000 0.899 123 L HN 0.172 nan 8.230 nan 0.000 0.433 124 S N -0.103 115.487 115.700 -0.183 0.000 2.356 124 S HA -0.149 4.322 4.470 0.002 0.000 0.223 124 S C 2.038 176.537 174.600 -0.169 0.000 1.032 124 S CA 1.260 59.330 58.200 -0.217 0.000 1.005 124 S CB -0.716 62.198 63.200 -0.477 0.000 0.867 124 S HN 0.619 nan 8.310 nan 0.000 0.449 125 G N 1.584 110.276 108.800 -0.179 0.000 2.442 125 G HA2 -0.160 3.801 3.960 0.002 0.000 0.219 125 G HA3 -0.160 3.801 3.960 0.002 0.000 0.219 125 G C 1.336 176.256 174.900 0.033 0.000 1.141 125 G CA 0.714 45.809 45.100 -0.009 0.000 0.763 125 G HN 0.488 nan 8.290 nan 0.000 0.554 126 I N 0.638 121.106 120.570 -0.170 0.000 2.252 126 I HA -0.107 4.064 4.170 0.002 0.000 0.245 126 I C 2.310 178.280 176.117 -0.246 0.000 1.102 126 I CA 1.073 62.124 61.300 -0.416 0.000 1.385 126 I CB -0.177 37.530 38.000 -0.489 0.000 1.064 126 I HN 0.068 nan 8.210 nan 0.000 0.414 127 D N 1.143 121.407 120.400 -0.227 0.000 2.097 127 D HA -0.153 4.489 4.640 0.002 0.000 0.195 127 D C 2.253 178.238 176.300 -0.525 0.000 0.989 127 D CA 1.617 55.405 54.000 -0.353 0.000 0.827 127 D CB -0.079 40.562 40.800 -0.266 0.000 0.966 127 D HN 0.331 nan 8.370 nan 0.000 0.456 128 A N 1.606 124.287 122.820 -0.231 0.000 1.841 128 A HA -0.157 4.164 4.320 0.002 0.000 0.216 128 A C 2.411 180.012 177.584 0.029 0.000 1.199 128 A CA 2.809 54.809 52.037 -0.063 0.000 0.621 128 A CB -1.030 18.006 19.000 0.060 0.000 0.835 128 A HN 0.250 nan 8.150 nan 0.000 0.445 129 A N -0.495 122.400 122.820 0.127 0.000 1.917 129 A HA -0.237 4.084 4.320 0.002 0.000 0.219 129 A C 2.258 180.002 177.584 0.267 0.000 1.182 129 A CA 1.882 54.100 52.037 0.301 0.000 0.633 129 A CB -0.537 18.695 19.000 0.388 0.000 0.819 129 A HN 0.581 nan 8.150 nan 0.000 0.448 130 R N -1.517 119.032 120.500 0.082 0.000 2.092 130 R HA -0.104 4.238 4.340 0.002 0.000 0.231 130 R C 2.083 178.451 176.300 0.114 0.000 1.119 130 R CA 1.529 57.668 56.100 0.065 0.000 0.970 130 R CB -0.519 29.761 30.300 -0.033 0.000 0.864 130 R HN 0.808 nan 8.270 nan 0.000 0.440 131 H N 0.355 119.450 119.070 0.043 0.000 2.267 131 H HA -0.113 4.445 4.556 0.002 0.000 0.297 131 H C 2.129 177.422 175.328 -0.058 0.000 1.080 131 H CA 1.296 57.342 56.048 -0.003 0.000 1.278 131 H CB -0.049 29.707 29.762 -0.010 0.000 1.365 131 H HN 0.085 nan 8.280 nan 0.000 0.489 132 L N -0.255 120.985 121.223 0.028 0.000 2.291 132 L HA -0.081 4.260 4.340 0.002 0.000 0.214 132 L C 0.018 176.491 176.870 -0.662 0.000 1.120 132 L CA 0.765 55.399 54.840 -0.343 0.000 0.799 132 L CB 0.211 41.988 42.059 -0.470 0.000 0.925 132 L HN 0.199 nan 8.230 nan 0.000 0.446 133 F N -1.409 118.567 119.950 0.043 0.000 2.593 133 F HA 0.287 4.815 4.527 0.002 0.000 0.336 133 F C -1.895 173.925 175.800 0.034 0.000 1.491 133 F CA -1.363 56.654 58.000 0.029 0.000 1.114 133 F CB 0.428 39.440 39.000 0.020 0.000 1.468 133 F HN -0.175 nan 8.300 nan 0.000 0.579 134 P HA -0.046 nan 4.420 nan 0.000 0.221 134 P C 1.538 178.894 177.300 0.092 0.000 1.155 134 P CA 0.931 64.094 63.100 0.105 0.000 0.812 134 P CB 0.326 32.067 31.700 0.069 0.000 0.801 135 A N -0.514 122.360 122.820 0.090 0.000 2.235 135 A HA 0.098 4.419 4.320 0.002 0.000 0.208 135 A C 0.885 178.517 177.584 0.080 0.000 1.172 135 A CA 0.443 52.523 52.037 0.073 0.000 0.786 135 A CB -0.863 18.173 19.000 0.060 0.000 0.804 135 A HN 0.056 nan 8.150 nan 0.000 0.479 136 V N 0.955 120.936 119.914 0.112 0.000 2.407 136 V HA 0.276 4.397 4.120 0.002 0.000 0.278 136 V C 0.563 176.694 176.094 0.061 0.000 1.037 136 V CA -0.882 61.470 62.300 0.087 0.000 0.900 136 V CB 1.000 32.887 31.823 0.105 0.000 0.983 136 V HN 0.595 nan 8.190 nan 0.000 0.459 137 R N 4.661 125.182 120.500 0.036 0.000 2.537 137 R HA 0.091 4.432 4.340 0.002 0.000 0.281 137 R C -0.153 176.162 176.300 0.025 0.000 0.988 137 R CA 0.891 57.008 56.100 0.029 0.000 1.077 137 R CB 0.135 30.446 30.300 0.018 0.000 0.932 137 R HN 0.784 nan 8.270 nan 0.000 0.409 138 Q N 2.380 122.203 119.800 0.039 0.000 2.413 138 Q HA 0.596 4.937 4.340 0.002 0.000 0.276 138 Q C -1.275 174.753 176.000 0.046 0.000 1.099 138 Q CA -1.315 54.524 55.803 0.060 0.000 0.814 138 Q CB 2.789 31.590 28.738 0.105 0.000 1.379 138 Q HN 0.358 nan 8.270 nan 0.000 0.436 139 V N 0.531 120.477 119.914 0.055 0.000 2.841 139 V HA 0.725 4.846 4.120 0.002 0.000 0.310 139 V C -1.120 174.944 176.094 -0.050 0.000 1.090 139 V CA -0.780 61.523 62.300 0.005 0.000 0.930 139 V CB 1.990 33.814 31.823 0.002 0.000 1.014 139 V HN 0.874 nan 8.190 nan 0.000 0.425 140 A N 3.870 126.591 122.820 -0.165 0.000 2.288 140 A HA 0.860 5.181 4.320 0.002 0.000 0.320 140 A C -0.908 176.298 177.584 -0.630 0.000 1.217 140 A CA -0.491 51.267 52.037 -0.465 0.000 0.840 140 A CB 1.282 19.882 19.000 -0.667 0.000 1.179 140 A HN 0.740 nan 8.150 nan 0.000 0.504 141 V N 2.890 122.425 119.914 -0.633 0.000 2.444 141 V HA 0.488 4.610 4.120 0.002 0.000 0.294 141 V C -1.057 174.726 176.094 -0.518 0.000 1.022 141 V CA -0.321 61.718 62.300 -0.435 0.000 0.850 141 V CB 0.838 32.553 31.823 -0.180 0.000 0.992 141 V HN 0.702 nan 8.190 nan 0.000 0.426 142 F N 1.699 121.612 119.950 -0.061 0.000 2.421 142 F HA 0.423 4.952 4.527 0.002 0.000 0.337 142 F C 1.187 176.977 175.800 -0.017 0.000 1.105 142 F CA -0.818 57.150 58.000 -0.054 0.000 1.049 142 F CB 1.228 40.189 39.000 -0.065 0.000 1.139 142 F HN 0.447 nan 8.300 nan 0.000 0.479 143 D N 0.304 120.801 120.400 0.161 0.000 2.347 143 D HA -0.087 4.554 4.640 0.002 0.000 0.215 143 D C 1.833 178.189 176.300 0.095 0.000 0.976 143 D CA 1.298 55.374 54.000 0.127 0.000 0.884 143 D CB 0.226 41.126 40.800 0.167 0.000 0.915 143 D HN 0.642 nan 8.370 nan 0.000 0.526 144 T N -3.561 111.013 114.554 0.033 0.000 2.990 144 T HA 0.006 4.358 4.350 0.002 0.000 0.250 144 T C 1.922 176.629 174.700 0.011 0.000 1.041 144 T CA 0.552 62.600 62.100 -0.087 0.000 1.010 144 T CB -0.160 68.514 68.868 -0.323 0.000 1.003 144 T HN 0.027 nan 8.240 nan 0.000 0.499 145 S N 1.157 116.906 115.700 0.083 0.000 2.423 145 S HA -0.048 4.424 4.470 0.002 0.000 0.231 145 S C 1.661 176.307 174.600 0.077 0.000 1.014 145 S CA 0.245 58.499 58.200 0.090 0.000 0.965 145 S CB -1.021 62.282 63.200 0.171 0.000 0.785 145 S HN 0.370 nan 8.310 nan 0.000 0.495 146 F N 3.167 123.030 119.950 -0.146 0.000 2.269 146 F HA -0.048 4.480 4.527 0.002 0.000 0.301 146 F C 2.132 177.798 175.800 -0.224 0.000 1.082 146 F CA 1.250 59.124 58.000 -0.211 0.000 1.360 146 F CB -0.407 38.411 39.000 -0.303 0.000 1.041 146 F HN 0.311 nan 8.300 nan 0.000 0.512 147 H N -0.780 118.257 119.070 -0.054 0.000 2.539 147 H HA 0.122 4.679 4.556 0.002 0.000 0.267 147 H C 1.668 176.905 175.328 -0.152 0.000 0.982 147 H CA 0.349 56.300 56.048 -0.162 0.000 1.146 147 H CB -0.101 29.593 29.762 -0.113 0.000 1.382 147 H HN 0.351 nan 8.280 nan 0.000 0.577 148 Q N 0.590 120.366 119.800 -0.040 0.000 2.488 148 Q HA -0.042 4.300 4.340 0.002 0.000 0.211 148 Q C 1.606 177.572 176.000 -0.056 0.000 0.967 148 Q CA 0.853 56.625 55.803 -0.052 0.000 0.926 148 Q CB -0.165 28.551 28.738 -0.036 0.000 0.992 148 Q HN 0.562 nan 8.270 nan 0.000 0.506 149 T N -2.667 111.832 114.554 -0.091 0.000 3.148 149 T HA 0.093 4.444 4.350 0.002 0.000 0.253 149 T C 0.753 175.434 174.700 -0.033 0.000 1.134 149 T CA -0.274 61.782 62.100 -0.074 0.000 1.051 149 T CB -0.031 68.759 68.868 -0.131 0.000 0.959 149 T HN -0.098 nan 8.240 nan 0.000 0.525 150 L N 2.370 123.592 121.223 -0.001 0.000 2.485 150 L HA 0.489 4.830 4.340 0.002 0.000 0.275 150 L C 0.822 177.775 176.870 0.138 0.000 1.207 150 L CA -0.067 54.804 54.840 0.052 0.000 0.855 150 L CB -0.070 42.037 42.059 0.080 0.000 1.114 150 L HN 0.364 nan 8.230 nan 0.000 0.485 151 A N 5.646 128.460 122.820 -0.009 0.000 2.332 151 A HA 0.493 4.814 4.320 0.002 0.000 0.258 151 A C -1.585 175.705 177.584 -0.490 0.000 1.087 151 A CA -1.042 50.925 52.037 -0.116 0.000 0.802 151 A CB -0.178 18.744 19.000 -0.130 0.000 1.042 151 A HN 0.717 nan 8.150 nan 0.000 0.489 152 P HA -0.244 nan 4.420 nan 0.000 0.216 152 P C 1.279 178.052 177.300 -0.879 0.000 1.153 152 P CA 1.905 64.182 63.100 -1.373 0.000 0.858 152 P CB 0.017 31.337 31.700 -0.634 0.000 0.789 153 E N -0.148 119.765 120.200 -0.478 0.000 2.160 153 E HA -0.180 4.171 4.350 0.002 0.000 0.195 153 E C 1.768 178.176 176.600 -0.319 0.000 0.991 153 E CA 1.496 57.703 56.400 -0.322 0.000 0.810 153 E CB -0.873 28.702 29.700 -0.207 0.000 0.742 153 E HN 0.166 nan 8.360 nan 0.000 0.466 154 A N 0.748 123.364 122.820 -0.340 0.000 2.021 154 A HA -0.038 4.284 4.320 0.002 0.000 0.216 154 A C 1.697 179.121 177.584 -0.267 0.000 1.163 154 A CA 0.928 52.810 52.037 -0.258 0.000 0.676 154 A CB -0.453 18.441 19.000 -0.178 0.000 0.818 154 A HN 0.577 nan 8.150 nan 0.000 0.453 155 Y N -2.048 118.059 120.300 -0.323 0.000 2.444 155 Y HA 0.571 5.122 4.550 0.002 0.000 0.252 155 Y C 0.235 175.791 175.900 -0.573 0.000 1.091 155 Y CA -1.272 56.567 58.100 -0.436 0.000 1.276 155 Y CB -0.601 37.628 38.460 -0.384 0.000 1.170 155 Y HN -0.022 nan 8.280 nan 0.000 0.517 156 L N 1.985 122.893 121.223 -0.526 0.000 2.453 156 L HA 0.121 4.462 4.340 0.002 0.000 0.272 156 L C -0.471 176.159 176.870 -0.400 0.000 1.182 156 L CA -0.188 54.372 54.840 -0.468 0.000 0.858 156 L CB 0.304 42.081 42.059 -0.469 0.000 1.120 156 L HN 0.165 nan 8.230 nan 0.000 0.474 157 Y N 0.226 120.456 120.300 -0.117 0.000 2.326 157 Y HA 0.230 4.782 4.550 0.002 0.000 0.324 157 Y C 1.289 177.162 175.900 -0.044 0.000 1.291 157 Y CA -0.473 57.587 58.100 -0.065 0.000 1.348 157 Y CB 0.921 39.356 38.460 -0.042 0.000 1.294 157 Y HN 0.616 nan 8.280 nan 0.000 0.525 158 G N 2.319 111.216 108.800 0.161 0.000 3.452 158 G HA2 0.296 4.257 3.960 0.002 0.000 0.258 158 G HA3 0.296 4.257 3.960 0.002 0.000 0.258 158 G C -0.272 174.696 174.900 0.112 0.000 1.305 158 G CA -0.095 45.065 45.100 0.101 0.000 1.514 158 G HN 0.322 nan 8.290 nan 0.000 0.593 159 L N -0.463 120.851 121.223 0.153 0.000 2.365 159 L HA 0.423 4.764 4.340 0.002 0.000 0.267 159 L C -1.865 175.158 176.870 0.254 0.000 1.033 159 L CA -2.376 52.577 54.840 0.189 0.000 0.802 159 L CB 1.222 43.393 42.059 0.188 0.000 1.267 159 L HN -0.086 nan 8.230 nan 0.000 0.457 160 P HA -0.176 nan 4.420 nan 0.000 0.259 160 P C 0.247 177.690 177.300 0.238 0.000 1.163 160 P CA 0.314 63.537 63.100 0.204 0.000 0.760 160 P CB 0.280 31.986 31.700 0.011 0.000 0.762 161 W N 5.096 126.445 121.300 0.082 0.000 2.290 161 W HA -0.281 4.380 4.660 0.002 0.000 0.311 161 W C 1.368 177.967 176.519 0.134 0.000 1.238 161 W CA 2.138 59.566 57.345 0.138 0.000 1.255 161 W CB -0.108 29.409 29.460 0.096 0.000 1.145 161 W HN 0.472 nan 8.180 nan 0.000 0.506 162 E N -0.129 120.161 120.200 0.150 0.000 2.086 162 E HA -0.313 4.038 4.350 0.002 0.000 0.200 162 E C 1.869 178.407 176.600 -0.103 0.000 1.012 162 E CA 2.000 58.379 56.400 -0.035 0.000 0.812 162 E CB -1.809 27.799 29.700 -0.153 0.000 0.743 162 E HN 0.499 nan 8.360 nan 0.000 0.453 163 Y N -0.068 120.253 120.300 0.035 0.000 2.315 163 Y HA -0.191 4.360 4.550 0.002 0.000 0.288 163 Y C 2.293 178.200 175.900 0.012 0.000 1.154 163 Y CA 1.044 59.156 58.100 0.021 0.000 1.229 163 Y CB -0.309 38.173 38.460 0.038 0.000 0.980 163 Y HN 0.075 nan 8.280 nan 0.000 0.540 164 F N 0.740 120.638 119.950 -0.086 0.000 2.118 164 F HA -0.148 4.380 4.527 0.002 0.000 0.293 164 F C 2.545 178.179 175.800 -0.277 0.000 1.102 164 F CA 1.346 59.203 58.000 -0.237 0.000 1.247 164 F CB -0.891 37.812 39.000 -0.495 0.000 1.017 164 F HN -0.043 nan 8.300 nan 0.000 0.475 165 S N 0.090 115.367 115.700 -0.703 0.000 2.387 165 S HA -0.039 4.432 4.470 0.002 0.000 0.226 165 S C 2.327 176.736 174.600 -0.319 0.000 1.026 165 S CA 1.198 59.014 58.200 -0.639 0.000 0.972 165 S CB -1.349 61.683 63.200 -0.281 0.000 0.814 165 S HN 0.554 nan 8.310 nan 0.000 0.477 166 S N 1.838 117.431 115.700 -0.177 0.000 2.348 166 S HA 0.368 4.839 4.470 0.002 0.000 0.219 166 S C 1.929 176.484 174.600 -0.074 0.000 1.033 166 S CA 1.068 59.214 58.200 -0.091 0.000 0.974 166 S CB -0.520 62.654 63.200 -0.043 0.000 0.868 166 S HN 0.415 nan 8.310 nan 0.000 0.459 167 L N 0.105 121.305 121.223 -0.037 0.000 2.616 167 L HA 0.316 4.657 4.340 0.002 0.000 0.229 167 L C 1.476 178.354 176.870 0.013 0.000 1.110 167 L CA 0.325 55.176 54.840 0.020 0.000 0.884 167 L CB 0.237 42.362 42.059 0.111 0.000 1.115 167 L HN 0.516 nan 8.230 nan 0.000 0.481 168 G N 1.007 109.774 108.800 -0.055 0.000 2.176 168 G HA2 -0.245 3.716 3.960 0.002 0.000 0.252 168 G HA3 -0.245 3.716 3.960 0.002 0.000 0.252 168 G C 0.148 175.159 174.900 0.184 0.000 1.024 168 G CA 0.077 45.177 45.100 -0.000 0.000 0.755 168 G HN 0.114 nan 8.290 nan 0.000 0.507 169 V N 1.471 121.505 119.914 0.200 0.000 2.370 169 V HA 0.600 4.721 4.120 0.002 0.000 0.257 169 V C 0.796 177.097 176.094 0.345 0.000 1.064 169 V CA 0.803 63.261 62.300 0.263 0.000 0.975 169 V CB -0.063 31.872 31.823 0.186 0.000 1.067 169 V HN 0.860 nan 8.190 nan 0.000 0.485 170 R N 3.241 123.885 120.500 0.239 0.000 2.733 170 R HA 0.562 4.903 4.340 0.002 0.000 0.272 170 R C -0.549 175.603 176.300 -0.247 0.000 1.029 170 R CA -1.173 54.910 56.100 -0.029 0.000 0.888 170 R CB 1.366 31.564 30.300 -0.171 0.000 1.251 170 R HN 0.388 nan 8.270 nan 0.000 0.464 171 R N 1.181 121.387 120.500 -0.490 0.000 2.484 171 R HA 0.050 4.391 4.340 0.002 0.000 0.293 171 R C -0.635 175.372 176.300 -0.489 0.000 1.023 171 R CA 0.484 56.370 56.100 -0.358 0.000 1.037 171 R CB 0.265 30.329 30.300 -0.393 0.000 0.951 171 R HN 0.756 nan 8.270 nan 0.000 0.418 172 Y N 3.225 123.434 120.300 -0.152 0.000 2.472 172 Y HA 0.267 4.818 4.550 0.002 0.000 0.288 172 Y C 1.231 176.842 175.900 -0.481 0.000 1.154 172 Y CA 0.805 58.715 58.100 -0.318 0.000 1.238 172 Y CB 0.421 38.640 38.460 -0.401 0.000 1.287 172 Y HN 0.946 nan 8.280 nan 0.000 0.524 173 G N 0.380 108.882 108.800 -0.496 0.000 2.705 173 G HA2 -0.154 3.807 3.960 0.002 0.000 0.686 173 G HA3 -0.154 3.807 3.960 0.002 0.000 0.686 173 G C -1.071 173.356 174.900 -0.790 0.000 1.285 173 G CA -0.725 44.038 45.100 -0.561 0.000 0.800 173 G HN 0.100 nan 8.290 nan 0.000 0.611 174 F N -1.334 118.638 119.950 0.037 0.000 2.849 174 F HA 0.722 5.250 4.527 0.002 0.000 0.341 174 F C 1.246 177.157 175.800 0.185 0.000 1.185 174 F CA 0.164 58.181 58.000 0.029 0.000 1.007 174 F CB 1.113 39.971 39.000 -0.235 0.000 1.454 174 F HN 0.840 nan 8.300 nan 0.000 0.518 175 H N -1.551 117.689 119.070 0.282 0.000 2.958 175 H HA -0.170 4.387 4.556 0.002 0.000 0.274 175 H C 1.482 176.874 175.328 0.107 0.000 1.184 175 H CA 0.189 56.235 56.048 -0.004 0.000 1.143 175 H CB -1.393 28.177 29.762 -0.320 0.000 1.297 175 H HN 0.823 nan 8.280 nan 0.000 0.356 176 G N -0.336 108.612 108.800 0.247 0.000 2.442 176 G HA2 -0.297 3.665 3.960 0.002 0.000 0.219 176 G HA3 -0.297 3.665 3.960 0.002 0.000 0.219 176 G C 1.623 176.481 174.900 -0.069 0.000 1.141 176 G CA 1.448 46.574 45.100 0.044 0.000 0.763 176 G HN 0.492 nan 8.290 nan 0.000 0.554 177 T N 0.433 114.961 114.554 -0.044 0.000 2.821 177 T HA -0.113 4.238 4.350 0.002 0.000 0.267 177 T C 2.637 177.275 174.700 -0.105 0.000 1.046 177 T CA 1.554 63.600 62.100 -0.089 0.000 1.139 177 T CB -0.242 68.593 68.868 -0.056 0.000 0.871 177 T HN 0.348 nan 8.240 nan 0.000 0.454 178 S N 0.482 116.117 115.700 -0.109 0.000 2.345 178 S HA -0.167 4.304 4.470 0.002 0.000 0.219 178 S C 2.026 176.563 174.600 -0.106 0.000 1.031 178 S CA 0.835 58.971 58.200 -0.105 0.000 0.984 178 S CB -0.478 62.584 63.200 -0.231 0.000 0.874 178 S HN 0.530 nan 8.310 nan 0.000 0.451 179 H N 1.001 120.037 119.070 -0.056 0.000 2.387 179 H HA -0.043 4.514 4.556 0.002 0.000 0.299 179 H C 2.441 177.570 175.328 -0.332 0.000 1.099 179 H CA 1.767 57.782 56.048 -0.056 0.000 1.315 179 H CB -0.355 29.494 29.762 0.146 0.000 1.380 179 H HN 0.430 nan 8.280 nan 0.000 0.513 180 R N -0.097 120.016 120.500 -0.644 0.000 2.061 180 R HA -0.182 4.159 4.340 0.002 0.000 0.230 180 R C 2.340 178.427 176.300 -0.354 0.000 1.140 180 R CA 1.479 56.971 56.100 -1.014 0.000 0.940 180 R CB -0.608 29.034 30.300 -1.096 0.000 0.839 180 R HN 0.229 nan 8.270 nan 0.000 0.429 181 Y N 0.880 121.008 120.300 -0.288 0.000 2.053 181 Y HA -0.277 4.274 4.550 0.002 0.000 0.277 181 Y C 2.048 177.865 175.900 -0.138 0.000 1.159 181 Y CA 2.133 60.134 58.100 -0.164 0.000 1.125 181 Y CB -0.621 37.766 38.460 -0.121 0.000 0.969 181 Y HN -0.076 nan 8.280 nan 0.000 0.492 182 V N 0.500 120.375 119.914 -0.064 0.000 2.282 182 V HA -0.392 3.729 4.120 0.002 0.000 0.249 182 V C 2.592 178.531 176.094 -0.259 0.000 1.057 182 V CA 2.442 64.659 62.300 -0.138 0.000 1.032 182 V CB -1.349 30.471 31.823 -0.005 0.000 0.645 182 V HN 0.686 nan 8.190 nan 0.000 0.447 183 S N 0.204 115.761 115.700 -0.238 0.000 2.368 183 S HA -0.205 4.266 4.470 0.002 0.000 0.225 183 S C 2.044 176.288 174.600 -0.594 0.000 1.030 183 S CA 0.891 58.866 58.200 -0.375 0.000 0.999 183 S CB -0.447 62.668 63.200 -0.141 0.000 0.844 183 S HN 0.451 nan 8.310 nan 0.000 0.459 184 R N 1.719 122.040 120.500 -0.298 0.000 2.083 184 R HA 0.102 4.443 4.340 0.002 0.000 0.237 184 R C 2.439 178.606 176.300 -0.221 0.000 1.137 184 R CA 1.198 57.228 56.100 -0.118 0.000 0.951 184 R CB -0.902 29.333 30.300 -0.108 0.000 0.851 184 R HN 0.403 nan 8.270 nan 0.000 0.434 185 R N 0.681 120.949 120.500 -0.386 0.000 2.096 185 R HA 0.033 4.374 4.340 0.002 0.000 0.235 185 R C 2.163 178.316 176.300 -0.245 0.000 1.127 185 R CA 1.306 57.208 56.100 -0.329 0.000 0.968 185 R CB -0.980 29.055 30.300 -0.442 0.000 0.861 185 R HN 0.276 nan 8.270 nan 0.000 0.440 186 A N 0.528 123.141 122.820 -0.345 0.000 1.948 186 A HA -0.198 4.124 4.320 0.002 0.000 0.220 186 A C 2.038 179.485 177.584 -0.228 0.000 1.177 186 A CA 1.339 53.188 52.037 -0.313 0.000 0.636 186 A CB -0.821 17.927 19.000 -0.422 0.000 0.815 186 A HN 0.416 nan 8.150 nan 0.000 0.449 187 Y N -0.268 120.009 120.300 -0.038 0.000 2.224 187 Y HA -0.178 4.374 4.550 0.002 0.000 0.289 187 Y C 2.629 178.516 175.900 -0.021 0.000 1.146 187 Y CA 1.265 59.353 58.100 -0.021 0.000 1.182 187 Y CB -0.138 38.313 38.460 -0.015 0.000 0.983 187 Y HN 0.378 nan 8.280 nan 0.000 0.524 188 E N -0.034 120.216 120.200 0.082 0.000 2.028 188 E HA -0.188 4.163 4.350 0.002 0.000 0.190 188 E C 2.056 178.668 176.600 0.019 0.000 0.984 188 E CA 0.978 57.403 56.400 0.040 0.000 0.800 188 E CB -0.290 29.415 29.700 0.008 0.000 0.758 188 E HN 0.277 nan 8.360 nan 0.000 0.448 189 L N 0.720 121.937 121.223 -0.010 0.000 2.131 189 L HA -0.151 4.190 4.340 0.002 0.000 0.210 189 L C 1.798 178.671 176.870 0.006 0.000 1.092 189 L CA 1.459 56.294 54.840 -0.008 0.000 0.759 189 L CB -0.067 41.977 42.059 -0.026 0.000 0.903 189 L HN 0.061 nan 8.230 nan 0.000 0.435 190 L N -0.789 120.441 121.223 0.012 0.000 2.585 190 L HA 0.188 4.529 4.340 0.002 0.000 0.226 190 L C 0.384 177.280 176.870 0.044 0.000 1.113 190 L CA 0.229 55.085 54.840 0.026 0.000 0.876 190 L CB -0.722 41.351 42.059 0.023 0.000 1.072 190 L HN 0.235 nan 8.230 nan 0.000 0.468 191 D N 0.644 121.076 120.400 0.052 0.000 2.737 191 D HA -0.233 4.408 4.640 0.002 0.000 0.238 191 D C -0.408 175.933 176.300 0.068 0.000 1.157 191 D CA 0.626 54.659 54.000 0.055 0.000 0.694 191 D CB -0.826 39.996 40.800 0.037 0.000 1.021 191 D HN 0.136 nan 8.370 nan 0.000 0.420 192 L N 0.455 121.745 121.223 0.111 0.000 2.334 192 L HA 0.449 4.791 4.340 0.002 0.000 0.270 192 L C 0.654 177.567 176.870 0.070 0.000 1.018 192 L CA -1.040 53.872 54.840 0.121 0.000 0.811 192 L CB 1.291 43.489 42.059 0.232 0.000 1.271 192 L HN 0.002 nan 8.230 nan 0.000 0.443 193 D N 0.660 121.070 120.400 0.015 0.000 2.313 193 D HA 0.038 4.679 4.640 0.002 0.000 0.239 193 D C 0.819 177.008 176.300 -0.185 0.000 1.142 193 D CA -0.028 53.935 54.000 -0.062 0.000 0.847 193 D CB 1.284 42.065 40.800 -0.032 0.000 1.082 193 D HN 0.581 nan 8.370 nan 0.000 0.480 194 E N 3.467 123.416 120.200 -0.418 0.000 2.065 194 E HA -0.367 3.984 4.350 0.002 0.000 0.201 194 E C 1.781 178.179 176.600 -0.336 0.000 1.016 194 E CA 2.397 58.332 56.400 -0.776 0.000 0.818 194 E CB 0.076 29.345 29.700 -0.719 0.000 0.749 194 E HN 0.433 nan 8.360 nan 0.000 0.453 195 K N 0.409 120.697 120.400 -0.188 0.000 2.280 195 K HA -0.132 4.189 4.320 0.002 0.000 0.202 195 K C 0.867 177.443 176.600 -0.040 0.000 1.047 195 K CA 1.719 57.951 56.287 -0.092 0.000 0.942 195 K CB -0.337 32.121 32.500 -0.069 0.000 0.739 195 K HN 0.335 nan 8.250 nan 0.000 0.457 196 D N -0.011 120.376 120.400 -0.022 0.000 2.443 196 D HA 0.282 4.923 4.640 0.002 0.000 0.281 196 D C -1.193 175.175 176.300 0.113 0.000 1.210 196 D CA 0.193 54.228 54.000 0.059 0.000 0.875 196 D CB 0.172 40.993 40.800 0.035 0.000 1.125 196 D HN 0.329 nan 8.370 nan 0.000 0.503 197 S N 0.230 116.024 115.700 0.157 0.000 2.588 197 S HA 0.868 5.340 4.470 0.002 0.000 0.269 197 S C -0.304 174.336 174.600 0.068 0.000 1.157 197 S CA -0.996 57.278 58.200 0.124 0.000 0.824 197 S CB 1.706 65.013 63.200 0.177 0.000 1.126 197 S HN 0.317 nan 8.310 nan 0.000 0.464 198 G N 0.815 109.612 108.800 -0.005 0.000 2.575 198 G HA2 0.575 4.537 3.960 0.002 0.000 0.279 198 G HA3 0.575 4.537 3.960 0.002 0.000 0.279 198 G C -1.368 173.523 174.900 -0.015 0.000 1.460 198 G CA -0.601 44.458 45.100 -0.068 0.000 1.214 198 G HN 0.685 nan 8.290 nan 0.000 0.582 199 L N 2.636 123.875 121.223 0.027 0.000 2.330 199 L HA 0.620 4.961 4.340 0.002 0.000 0.271 199 L C -0.317 176.546 176.870 -0.013 0.000 1.013 199 L CA -1.274 53.564 54.840 -0.003 0.000 0.816 199 L CB 2.201 44.251 42.059 -0.016 0.000 1.287 199 L HN 0.222 nan 8.230 nan 0.000 0.435 200 I N 2.611 123.151 120.570 -0.050 0.000 2.404 200 I HA 0.365 4.536 4.170 0.002 0.000 0.293 200 I C -0.290 175.767 176.117 -0.100 0.000 0.992 200 I CA -0.605 60.653 61.300 -0.070 0.000 1.149 200 I CB 1.846 39.786 38.000 -0.099 0.000 1.315 200 I HN 0.159 nan 8.210 nan 0.000 0.446 201 V N 5.521 125.405 119.914 -0.049 0.000 2.357 201 V HA 0.513 4.635 4.120 0.002 0.000 0.284 201 V C 0.511 176.627 176.094 0.036 0.000 1.018 201 V CA -0.741 61.568 62.300 0.015 0.000 0.841 201 V CB 1.489 33.447 31.823 0.226 0.000 0.991 201 V HN 0.851 nan 8.190 nan 0.000 0.437 202 A N 3.451 126.199 122.820 -0.120 0.000 2.621 202 A HA 0.408 4.729 4.320 0.002 0.000 0.329 202 A C -0.080 177.520 177.584 0.026 0.000 1.458 202 A CA -0.275 51.709 52.037 -0.088 0.000 1.052 202 A CB -0.633 18.191 19.000 -0.293 0.000 1.142 202 A HN 1.008 nan 8.150 nan 0.000 0.523 203 H N 3.149 122.218 119.070 -0.001 0.000 3.004 203 H HA 0.477 5.034 4.556 0.002 0.000 0.267 203 H C -0.806 174.457 175.328 -0.107 0.000 1.165 203 H CA -0.014 55.939 56.048 -0.159 0.000 1.450 203 H CB -0.010 29.452 29.762 -0.500 0.000 1.488 203 H HN 0.522 nan 8.280 nan 0.000 0.478 204 L N 5.932 127.032 121.223 -0.205 0.000 2.294 204 L HA 0.582 4.924 4.340 0.002 0.000 0.283 204 L C 0.655 177.440 176.870 -0.141 0.000 1.015 204 L CA -0.325 54.502 54.840 -0.023 0.000 0.831 204 L CB 1.458 43.609 42.059 0.153 0.000 1.217 204 L HN 0.814 nan 8.230 nan 0.000 0.420 205 G N 1.640 110.402 108.800 -0.062 0.000 2.896 205 G HA2 0.159 4.121 3.960 0.002 0.000 0.247 205 G HA3 0.159 4.121 3.960 0.002 0.000 0.247 205 G C 0.435 175.382 174.900 0.079 0.000 1.187 205 G CA 0.083 45.163 45.100 -0.033 0.000 0.837 205 G HN 0.489 nan 8.290 nan 0.000 0.559 206 N N 0.433 119.187 118.700 0.090 0.000 1.955 206 N HA -0.153 4.588 4.740 0.002 0.000 0.154 206 N C 1.226 176.836 175.510 0.167 0.000 0.736 206 N CA 2.119 55.242 53.050 0.121 0.000 0.847 206 N CB -1.521 37.051 38.487 0.142 0.000 0.914 206 N HN 1.011 nan 8.380 nan 0.000 1.115 207 G N -0.876 108.084 108.800 0.267 0.000 2.477 207 G HA2 0.645 4.606 3.960 0.002 0.000 0.304 207 G HA3 0.645 4.606 3.960 0.002 0.000 0.304 207 G C -1.054 174.090 174.900 0.407 0.000 1.175 207 G CA 0.035 45.331 45.100 0.327 0.000 0.907 207 G HN 0.745 nan 8.290 nan 0.000 0.509 208 A N 0.045 123.103 122.820 0.397 0.000 2.398 208 A HA 0.831 5.152 4.320 0.002 0.000 0.301 208 A C -0.153 177.622 177.584 0.318 0.000 1.041 208 A CA -0.082 52.146 52.037 0.318 0.000 0.711 208 A CB 1.621 20.788 19.000 0.278 0.000 1.240 208 A HN 1.929 nan 8.150 nan 0.000 0.420 209 S N 2.065 117.952 115.700 0.312 0.000 2.556 209 S HA 0.802 5.273 4.470 0.002 0.000 0.271 209 S C -0.936 173.769 174.600 0.174 0.000 1.135 209 S CA -0.697 57.664 58.200 0.268 0.000 0.858 209 S CB 1.107 64.608 63.200 0.502 0.000 1.114 209 S HN 0.596 nan 8.310 nan 0.000 0.468 210 I N 1.111 121.616 120.570 -0.108 0.000 2.707 210 I HA 0.639 4.810 4.170 0.002 0.000 0.309 210 I C -0.154 175.692 176.117 -0.451 0.000 1.001 210 I CA -0.769 60.352 61.300 -0.298 0.000 1.129 210 I CB 1.524 39.150 38.000 -0.622 0.000 1.308 210 I HN 1.011 nan 8.210 nan 0.000 0.466 211 C N 4.092 123.137 119.300 -0.426 0.000 2.642 211 C HA 0.786 5.247 4.460 0.002 0.000 0.344 211 C C -0.022 174.924 174.990 -0.073 0.000 1.110 211 C CA -0.362 58.467 59.018 -0.315 0.000 1.298 211 C CB 0.457 27.823 27.740 -0.624 0.000 1.827 211 C HN 0.920 nan 8.230 nan 0.000 0.467 212 A N 5.023 127.889 122.820 0.078 0.000 2.309 212 A HA 0.652 4.973 4.320 0.002 0.000 0.290 212 A C -0.488 177.134 177.584 0.062 0.000 1.206 212 A CA -0.212 51.870 52.037 0.075 0.000 0.850 212 A CB 0.444 19.502 19.000 0.097 0.000 1.118 212 A HN 1.155 nan 8.150 nan 0.000 0.523 213 V N 4.371 124.333 119.914 0.080 0.000 2.304 213 V HA 0.376 4.497 4.120 0.002 0.000 0.278 213 V C 0.348 176.509 176.094 0.112 0.000 1.018 213 V CA -0.465 61.910 62.300 0.125 0.000 0.814 213 V CB 0.834 32.796 31.823 0.233 0.000 1.021 213 V HN 0.931 nan 8.190 nan 0.000 0.440 214 R N 4.251 124.800 120.500 0.082 0.000 2.294 214 R HA 0.354 4.696 4.340 0.002 0.000 0.319 214 R C 0.305 176.677 176.300 0.119 0.000 0.984 214 R CA -0.374 55.784 56.100 0.098 0.000 0.861 214 R CB 0.431 30.787 30.300 0.094 0.000 1.104 214 R HN 0.754 nan 8.270 nan 0.000 0.451 215 N N 3.015 121.804 118.700 0.148 0.000 2.710 215 N HA -0.221 4.520 4.740 0.002 0.000 0.249 215 N C 0.556 176.089 175.510 0.037 0.000 1.059 215 N CA 1.612 54.710 53.050 0.080 0.000 0.720 215 N CB -1.151 37.374 38.487 0.064 0.000 0.983 215 N HN 1.063 nan 8.380 nan 0.000 0.544 216 G N -1.568 107.303 108.800 0.119 0.000 2.179 216 G HA2 -0.333 3.629 3.960 0.002 0.000 0.260 216 G HA3 -0.333 3.629 3.960 0.002 0.000 0.260 216 G C -0.161 174.858 174.900 0.198 0.000 0.977 216 G CA 0.619 45.835 45.100 0.193 0.000 0.641 216 G HN 0.552 nan 8.290 nan 0.000 0.533 217 Q N 0.185 120.030 119.800 0.075 0.000 2.337 217 Q HA 0.587 4.929 4.340 0.002 0.000 0.266 217 Q C -0.143 175.749 176.000 -0.180 0.000 1.023 217 Q CA -0.356 55.388 55.803 -0.098 0.000 0.829 217 Q CB 1.960 30.651 28.738 -0.079 0.000 1.306 217 Q HN 0.201 nan 8.270 nan 0.000 0.449 218 S N 0.992 116.379 115.700 -0.522 0.000 2.498 218 S HA 0.105 4.576 4.470 0.002 0.000 0.281 218 S C 0.711 175.216 174.600 -0.159 0.000 1.265 218 S CA -0.332 57.655 58.200 -0.354 0.000 1.071 218 S CB 0.186 63.061 63.200 -0.542 0.000 0.894 218 S HN 0.542 nan 8.310 nan 0.000 0.491 219 V N 1.222 121.097 119.914 -0.066 0.000 3.612 219 V HA 0.527 4.649 4.120 0.002 0.000 0.268 219 V C 0.145 176.203 176.094 -0.059 0.000 1.365 219 V CA 0.110 62.379 62.300 -0.052 0.000 1.044 219 V CB 0.169 31.973 31.823 -0.032 0.000 0.820 219 V HN 0.681 nan 8.190 nan 0.000 0.444 220 D N -1.095 119.284 120.400 -0.035 0.000 2.654 220 D HA 0.621 5.263 4.640 0.002 0.000 0.231 220 D C -1.225 175.103 176.300 0.045 0.000 1.239 220 D CA 0.233 54.193 54.000 -0.068 0.000 0.790 220 D CB 2.490 43.175 40.800 -0.192 0.000 1.480 220 D HN 0.155 nan 8.370 nan 0.000 0.442 221 T N -0.352 114.202 114.554 0.001 0.000 2.942 221 T HA 0.378 4.729 4.350 0.002 0.000 0.327 221 T C 0.842 175.603 174.700 0.101 0.000 1.360 221 T CA 0.189 62.275 62.100 -0.024 0.000 1.055 221 T CB 1.096 69.630 68.868 -0.557 0.000 1.261 221 T HN 0.293 nan 8.240 nan 0.000 0.485 222 S N 3.764 119.490 115.700 0.043 0.000 2.395 222 S HA 0.200 4.671 4.470 0.002 0.000 0.225 222 S C 1.128 175.691 174.600 -0.063 0.000 1.027 222 S CA 0.140 58.287 58.200 -0.089 0.000 0.965 222 S CB -0.436 62.517 63.200 -0.412 0.000 0.812 222 S HN 0.695 nan 8.310 nan 0.000 0.482 223 M N 1.728 121.325 119.600 -0.005 0.000 2.245 223 M HA 0.398 4.880 4.480 0.002 0.000 0.330 223 M C 1.202 177.565 176.300 0.105 0.000 1.098 223 M CA 0.181 55.544 55.300 0.105 0.000 1.172 223 M CB 0.646 33.389 32.600 0.240 0.000 1.467 223 M HN 0.436 nan 8.290 nan 0.000 0.454 224 G N 0.414 109.347 108.800 0.222 0.000 3.075 224 G HA2 0.250 4.211 3.960 0.002 0.000 0.156 224 G HA3 0.250 4.211 3.960 0.002 0.000 0.156 224 G C 0.591 175.705 174.900 0.357 0.000 1.403 224 G CA -0.470 44.798 45.100 0.281 0.000 1.033 224 G HN 0.770 nan 8.290 nan 0.000 0.589 225 M N 0.412 120.294 119.600 0.469 0.000 2.159 225 M HA 0.034 4.515 4.480 0.002 0.000 0.263 225 M C 1.345 178.017 176.300 0.620 0.000 1.063 225 M CA 1.628 57.271 55.300 0.572 0.000 1.110 225 M CB -0.267 32.615 32.600 0.470 0.000 1.374 225 M HN 0.543 nan 8.290 nan 0.000 0.411 226 T N -2.767 112.046 114.554 0.430 0.000 2.952 226 T HA 0.441 4.792 4.350 0.002 0.000 0.286 226 T C -2.420 172.419 174.700 0.231 0.000 1.024 226 T CA -1.873 60.398 62.100 0.285 0.000 1.029 226 T CB 1.134 70.079 68.868 0.127 0.000 1.094 226 T HN -0.019 nan 8.240 nan 0.000 0.515 227 P HA 0.205 nan 4.420 nan 0.000 0.252 227 P C 0.977 178.278 177.300 0.002 0.000 1.265 227 P CA 0.075 63.074 63.100 -0.169 0.000 0.775 227 P CB -0.093 31.289 31.700 -0.529 0.000 1.128 228 L N -1.027 120.226 121.223 0.051 0.000 2.446 228 L HA 0.131 4.473 4.340 0.002 0.000 0.219 228 L C 1.175 178.107 176.870 0.103 0.000 1.116 228 L CA 0.290 55.173 54.840 0.072 0.000 0.844 228 L CB 0.153 42.252 42.059 0.067 0.000 0.970 228 L HN -0.010 nan 8.230 nan 0.000 0.457 229 E N -1.071 119.206 120.200 0.127 0.000 2.349 229 E HA 0.418 4.769 4.350 0.002 0.000 0.262 229 E C 0.578 177.237 176.600 0.099 0.000 1.088 229 E CA 0.561 57.040 56.400 0.133 0.000 0.899 229 E CB 0.806 30.609 29.700 0.171 0.000 1.044 229 E HN 0.231 nan 8.360 nan 0.000 0.420 230 G N 2.277 111.133 108.800 0.094 0.000 2.709 230 G HA2 -0.248 3.713 3.960 0.002 0.000 0.228 230 G HA3 -0.248 3.713 3.960 0.002 0.000 0.228 230 G C -0.453 174.491 174.900 0.073 0.000 1.215 230 G CA -0.253 44.823 45.100 -0.039 0.000 1.003 230 G HN 0.570 nan 8.290 nan 0.000 0.584 231 L N 1.472 122.704 121.223 0.015 0.000 2.483 231 L HA 0.358 4.700 4.340 0.002 0.000 0.276 231 L C 1.510 178.474 176.870 0.156 0.000 1.213 231 L CA -0.101 54.799 54.840 0.100 0.000 0.843 231 L CB 0.654 42.743 42.059 0.050 0.000 1.107 231 L HN 0.734 nan 8.230 nan 0.000 0.487 232 M N 3.204 122.916 119.600 0.186 0.000 2.238 232 M HA 0.267 4.748 4.480 0.002 0.000 0.347 232 M C -0.391 176.124 176.300 0.357 0.000 1.173 232 M CA 0.672 56.114 55.300 0.238 0.000 1.147 232 M CB 0.685 33.435 32.600 0.250 0.000 1.547 232 M HN 0.594 nan 8.290 nan 0.000 0.455 233 M N 2.177 121.937 119.600 0.267 0.000 2.752 233 M HA 0.435 4.916 4.480 0.002 0.000 0.285 233 M C 1.266 177.624 176.300 0.097 0.000 1.140 233 M CA -0.557 54.889 55.300 0.244 0.000 0.767 233 M CB 0.268 32.984 32.600 0.194 0.000 1.736 233 M HN 0.786 nan 8.290 nan 0.000 0.452 234 G N 0.245 109.070 108.800 0.042 0.000 2.545 234 G HA2 -0.191 3.771 3.960 0.002 0.000 0.217 234 G HA3 -0.191 3.771 3.960 0.002 0.000 0.217 234 G C 1.248 176.154 174.900 0.010 0.000 1.218 234 G CA 2.058 47.148 45.100 -0.016 0.000 0.787 234 G HN 0.781 nan 8.290 nan 0.000 0.571 235 T N -2.691 111.885 114.554 0.037 0.000 3.040 235 T HA 0.381 4.733 4.350 0.002 0.000 0.266 235 T C 0.888 175.621 174.700 0.055 0.000 1.005 235 T CA -0.445 61.679 62.100 0.040 0.000 0.906 235 T CB 0.391 69.281 68.868 0.036 0.000 1.082 235 T HN 0.132 nan 8.240 nan 0.000 0.531 236 R N 1.945 122.488 120.500 0.072 0.000 2.312 236 R HA 0.449 4.790 4.340 0.002 0.000 0.311 236 R C 1.493 177.851 176.300 0.096 0.000 1.004 236 R CA 0.263 56.412 56.100 0.081 0.000 0.902 236 R CB 1.435 31.786 30.300 0.085 0.000 1.073 236 R HN 0.370 nan 8.270 nan 0.000 0.457 237 S N 2.005 117.759 115.700 0.089 0.000 2.370 237 S HA -0.091 4.380 4.470 0.002 0.000 0.226 237 S C 1.227 175.896 174.600 0.115 0.000 1.033 237 S CA 0.586 58.843 58.200 0.095 0.000 1.011 237 S CB -0.451 62.798 63.200 0.082 0.000 0.852 237 S HN 1.013 nan 8.310 nan 0.000 0.457 238 G N 1.521 110.392 108.800 0.118 0.000 2.642 238 G HA2 -0.181 3.780 3.960 0.002 0.000 0.231 238 G HA3 -0.181 3.780 3.960 0.002 0.000 0.231 238 G C -1.101 173.877 174.900 0.130 0.000 1.338 238 G CA -0.262 44.917 45.100 0.132 0.000 0.883 238 G HN 0.479 nan 8.290 nan 0.000 0.570 239 D N -0.239 120.254 120.400 0.154 0.000 2.658 239 D HA 0.287 4.928 4.640 0.002 0.000 0.230 239 D C 0.268 176.638 176.300 0.117 0.000 1.118 239 D CA 1.346 55.436 54.000 0.150 0.000 0.848 239 D CB 1.252 42.157 40.800 0.175 0.000 1.160 239 D HN 1.042 nan 8.370 nan 0.000 0.497 240 V N 3.282 123.262 119.914 0.111 0.000 2.655 240 V HA 0.057 4.178 4.120 0.002 0.000 0.301 240 V C -0.951 175.206 176.094 0.105 0.000 1.082 240 V CA -1.017 61.340 62.300 0.094 0.000 0.899 240 V CB 2.147 34.021 31.823 0.086 0.000 1.014 240 V HN 0.460 nan 8.190 nan 0.000 0.429 241 D N 4.767 125.215 120.400 0.081 0.000 2.554 241 D HA -0.119 4.522 4.640 0.002 0.000 0.251 241 D C 0.748 177.113 176.300 0.109 0.000 1.213 241 D CA 0.488 54.540 54.000 0.087 0.000 0.900 241 D CB 0.414 41.236 40.800 0.037 0.000 1.135 241 D HN 0.524 nan 8.370 nan 0.000 0.522 242 F N 3.748 123.713 119.950 0.024 0.000 2.216 242 F HA -0.008 4.520 4.527 0.002 0.000 0.300 242 F C 2.113 177.940 175.800 0.045 0.000 1.085 242 F CA 1.827 59.843 58.000 0.026 0.000 1.326 242 F CB -0.181 38.823 39.000 0.007 0.000 1.027 242 F HN 0.479 nan 8.300 nan 0.000 0.497 243 G N -0.261 108.572 108.800 0.055 0.000 2.442 243 G HA2 -0.254 3.708 3.960 0.002 0.000 0.219 243 G HA3 -0.254 3.708 3.960 0.002 0.000 0.219 243 G C 1.836 176.721 174.900 -0.026 0.000 1.141 243 G CA 0.803 45.907 45.100 0.006 0.000 0.763 243 G HN 0.574 nan 8.290 nan 0.000 0.554 244 A N 0.551 123.350 122.820 -0.035 0.000 1.873 244 A HA 0.070 4.391 4.320 0.002 0.000 0.215 244 A C 2.430 180.027 177.584 0.021 0.000 1.186 244 A CA 1.925 53.954 52.037 -0.013 0.000 0.616 244 A CB -0.319 18.656 19.000 -0.042 0.000 0.823 244 A HN 0.273 nan 8.150 nan 0.000 0.442 245 M N -0.110 119.431 119.600 -0.098 0.000 2.159 245 M HA -0.100 4.382 4.480 0.002 0.000 0.263 245 M C 2.442 178.614 176.300 -0.213 0.000 1.063 245 M CA 1.510 56.724 55.300 -0.144 0.000 1.110 245 M CB -1.667 30.814 32.600 -0.199 0.000 1.374 245 M HN 0.486 nan 8.290 nan 0.000 0.411 246 A N -1.045 121.551 122.820 -0.373 0.000 1.873 246 A HA -0.209 4.112 4.320 0.002 0.000 0.215 246 A C 2.108 179.663 177.584 -0.049 0.000 1.186 246 A CA 1.384 53.252 52.037 -0.283 0.000 0.616 246 A CB -1.269 17.532 19.000 -0.331 0.000 0.823 246 A HN 0.655 nan 8.150 nan 0.000 0.442 247 W N 0.644 121.854 121.300 -0.149 0.000 2.335 247 W HA -0.193 4.468 4.660 0.002 0.000 0.311 247 W C 1.824 178.301 176.519 -0.071 0.000 1.213 247 W CA 2.071 59.365 57.345 -0.085 0.000 1.274 247 W CB -0.242 29.178 29.460 -0.065 0.000 1.148 247 W HN 0.307 nan 8.180 nan 0.000 0.498 248 I N 0.721 121.458 120.570 0.278 0.000 2.151 248 I HA -0.394 3.777 4.170 0.002 0.000 0.243 248 I C 2.640 178.718 176.117 -0.066 0.000 1.080 248 I CA 1.689 63.066 61.300 0.129 0.000 1.339 248 I CB -1.124 36.964 38.000 0.147 0.000 1.039 248 I HN 0.127 nan 8.210 nan 0.000 0.409 249 A N 0.815 123.595 122.820 -0.066 0.000 1.917 249 A HA -0.269 4.053 4.320 0.002 0.000 0.219 249 A C 2.266 179.774 177.584 -0.127 0.000 1.182 249 A CA 1.994 53.980 52.037 -0.084 0.000 0.633 249 A CB -0.521 18.433 19.000 -0.077 0.000 0.819 249 A HN 0.400 nan 8.150 nan 0.000 0.448 250 K N -1.168 119.120 120.400 -0.187 0.000 2.296 250 K HA -0.051 4.270 4.320 0.002 0.000 0.200 250 K C 1.899 178.316 176.600 -0.304 0.000 1.048 250 K CA 1.217 57.369 56.287 -0.224 0.000 0.966 250 K CB 0.062 32.414 32.500 -0.246 0.000 0.754 250 K HN 0.467 nan 8.250 nan 0.000 0.466 251 E N 0.112 120.064 120.200 -0.413 0.000 2.166 251 E HA -0.058 4.293 4.350 0.002 0.000 0.192 251 E C 1.625 178.084 176.600 -0.234 0.000 0.967 251 E CA 1.197 57.327 56.400 -0.451 0.000 0.840 251 E CB 0.318 29.540 29.700 -0.798 0.000 0.795 251 E HN 0.274 nan 8.360 nan 0.000 0.470 252 T N -3.413 111.043 114.554 -0.163 0.000 3.069 252 T HA 0.266 4.618 4.350 0.002 0.000 0.252 252 T C 1.294 175.952 174.700 -0.070 0.000 1.053 252 T CA 0.318 62.365 62.100 -0.087 0.000 0.964 252 T CB 0.276 69.116 68.868 -0.046 0.000 1.005 252 T HN 0.244 nan 8.240 nan 0.000 0.532 253 G N 1.575 110.323 108.800 -0.085 0.000 2.295 253 G HA2 -0.233 3.728 3.960 0.002 0.000 0.287 253 G HA3 -0.233 3.728 3.960 0.002 0.000 0.287 253 G C -0.350 174.525 174.900 -0.042 0.000 1.055 253 G CA 0.117 45.179 45.100 -0.063 0.000 0.922 253 G HN 0.697 nan 8.290 nan 0.000 0.503 254 Q N -0.373 119.403 119.800 -0.039 0.000 2.215 254 Q HA 0.654 4.995 4.340 0.002 0.000 0.256 254 Q C 1.055 177.045 176.000 -0.017 0.000 0.972 254 Q CA -0.130 55.660 55.803 -0.022 0.000 0.889 254 Q CB 1.361 30.090 28.738 -0.015 0.000 1.281 254 Q HN 0.518 nan 8.270 nan 0.000 0.456 255 T N -2.196 112.355 114.554 -0.005 0.000 2.771 255 T HA 0.273 4.625 4.350 0.002 0.000 0.290 255 T C 1.129 175.835 174.700 0.009 0.000 1.005 255 T CA -0.539 61.562 62.100 0.003 0.000 0.944 255 T CB 0.333 69.206 68.868 0.009 0.000 1.147 255 T HN 0.539 nan 8.240 nan 0.000 0.534 256 L N 0.139 121.374 121.223 0.021 0.000 2.156 256 L HA -0.024 4.317 4.340 0.002 0.000 0.208 256 L C 3.135 180.025 176.870 0.033 0.000 1.095 256 L CA 0.850 55.710 54.840 0.033 0.000 0.770 256 L CB -0.562 41.527 42.059 0.050 0.000 0.914 256 L HN 0.744 nan 8.230 nan 0.000 0.439 257 S N -0.340 115.377 115.700 0.028 0.000 2.368 257 S HA -0.188 4.283 4.470 0.002 0.000 0.225 257 S C 1.500 176.115 174.600 0.025 0.000 1.030 257 S CA 1.241 59.458 58.200 0.028 0.000 0.999 257 S CB -0.277 62.938 63.200 0.024 0.000 0.844 257 S HN 0.440 nan 8.310 nan 0.000 0.459 258 D N 1.559 121.971 120.400 0.020 0.000 2.106 258 D HA -0.090 4.551 4.640 0.002 0.000 0.191 258 D C 1.920 178.233 176.300 0.021 0.000 0.997 258 D CA 1.072 55.082 54.000 0.017 0.000 0.834 258 D CB -0.328 40.478 40.800 0.010 0.000 0.956 258 D HN 0.307 nan 8.370 nan 0.000 0.448 259 L N 0.597 121.833 121.223 0.022 0.000 2.201 259 L HA -0.111 4.230 4.340 0.002 0.000 0.212 259 L C 2.445 179.337 176.870 0.036 0.000 1.105 259 L CA 0.692 55.548 54.840 0.026 0.000 0.775 259 L CB -0.248 41.822 42.059 0.018 0.000 0.913 259 L HN 0.019 nan 8.230 nan 0.000 0.440 260 E N 0.312 120.536 120.200 0.039 0.000 2.150 260 E HA -0.233 4.118 4.350 0.002 0.000 0.193 260 E C 2.393 179.019 176.600 0.043 0.000 0.985 260 E CA 0.667 57.095 56.400 0.046 0.000 0.814 260 E CB 0.108 29.836 29.700 0.047 0.000 0.752 260 E HN 0.234 nan 8.360 nan 0.000 0.466 261 R N 0.406 120.928 120.500 0.037 0.000 2.062 261 R HA -0.111 4.230 4.340 0.002 0.000 0.231 261 R C 2.188 178.510 176.300 0.036 0.000 1.136 261 R CA 1.578 57.699 56.100 0.035 0.000 0.948 261 R CB -0.485 29.832 30.300 0.029 0.000 0.845 261 R HN 0.166 nan 8.270 nan 0.000 0.430 262 V N 0.910 120.845 119.914 0.034 0.000 2.324 262 V HA -0.231 3.890 4.120 0.002 0.000 0.250 262 V C 2.469 178.588 176.094 0.041 0.000 1.060 262 V CA 1.753 64.074 62.300 0.035 0.000 1.042 262 V CB -0.367 31.476 31.823 0.033 0.000 0.650 262 V HN 0.187 nan 8.190 nan 0.000 0.450 263 V N -0.126 119.815 119.914 0.045 0.000 2.809 263 V HA -0.146 3.975 4.120 0.002 0.000 0.256 263 V C 1.944 178.071 176.094 0.055 0.000 1.080 263 V CA 2.097 64.429 62.300 0.053 0.000 1.102 263 V CB -0.791 31.067 31.823 0.059 0.000 0.705 263 V HN 0.593 nan 8.190 nan 0.000 0.475 264 N N -1.062 117.668 118.700 0.050 0.000 2.454 264 N HA 0.046 4.787 4.740 0.002 0.000 0.177 264 N C 1.753 177.291 175.510 0.047 0.000 1.049 264 N CA 0.290 53.370 53.050 0.051 0.000 0.887 264 N CB 0.369 38.886 38.487 0.049 0.000 1.095 264 N HN 0.145 nan 8.380 nan 0.000 0.446 265 K N 0.002 120.427 120.400 0.042 0.000 2.424 265 K HA 0.216 4.537 4.320 0.002 0.000 0.198 265 K C 0.394 177.013 176.600 0.032 0.000 1.190 265 K CA 0.576 56.885 56.287 0.036 0.000 0.935 265 K CB 0.701 33.221 32.500 0.033 0.000 1.087 265 K HN 0.137 nan 8.250 nan 0.000 0.524 266 E N 0.643 120.863 120.200 0.033 0.000 2.501 266 E HA 0.158 4.509 4.350 0.002 0.000 0.201 266 E C 0.007 176.627 176.600 0.033 0.000 1.016 266 E CA -0.176 56.242 56.400 0.030 0.000 0.920 266 E CB 1.013 30.730 29.700 0.028 0.000 1.023 266 E HN -0.029 nan 8.360 nan 0.000 0.474 267 S N -0.726 114.997 115.700 0.039 0.000 2.667 267 S HA 0.716 5.188 4.470 0.002 0.000 0.292 267 S C 0.608 175.236 174.600 0.047 0.000 1.108 267 S CA -0.218 58.009 58.200 0.045 0.000 0.992 267 S CB 1.090 64.322 63.200 0.053 0.000 1.269 267 S HN 0.393 nan 8.310 nan 0.000 0.528 268 G N 0.362 109.198 108.800 0.060 0.000 2.539 268 G HA2 -0.232 3.729 3.960 0.002 0.000 0.256 268 G HA3 -0.232 3.729 3.960 0.002 0.000 0.256 268 G C 0.575 175.502 174.900 0.045 0.000 1.233 268 G CA 0.200 45.342 45.100 0.070 0.000 0.936 268 G HN 0.592 nan 8.290 nan 0.000 0.571 269 L N -0.471 120.759 121.223 0.011 0.000 2.013 269 L HA -0.138 4.203 4.340 0.002 0.000 0.212 269 L C 3.003 179.864 176.870 -0.016 0.000 1.073 269 L CA 2.089 56.906 54.840 -0.038 0.000 0.753 269 L CB -0.601 41.373 42.059 -0.142 0.000 0.890 269 L HN 0.571 nan 8.230 nan 0.000 0.432 270 L N 0.234 121.453 121.223 -0.008 0.000 2.017 270 L HA -0.097 4.244 4.340 0.002 0.000 0.208 270 L C 2.360 179.240 176.870 0.017 0.000 1.073 270 L CA 2.289 57.131 54.840 0.004 0.000 0.745 270 L CB -1.346 40.717 42.059 0.007 0.000 0.894 270 L HN 0.151 nan 8.230 nan 0.000 0.432 271 G N -0.307 108.507 108.800 0.024 0.000 2.440 271 G HA2 -0.249 3.712 3.960 0.002 0.000 0.218 271 G HA3 -0.249 3.712 3.960 0.002 0.000 0.218 271 G C 1.656 176.572 174.900 0.027 0.000 1.154 271 G CA 1.270 46.388 45.100 0.029 0.000 0.767 271 G HN 0.487 nan 8.290 nan 0.000 0.552 272 I N 1.341 121.926 120.570 0.025 0.000 2.277 272 I HA -0.140 4.031 4.170 0.002 0.000 0.243 272 I C 3.208 179.336 176.117 0.019 0.000 1.094 272 I CA 1.427 62.737 61.300 0.016 0.000 1.393 272 I CB -0.220 37.787 38.000 0.012 0.000 1.078 272 I HN 0.351 nan 8.210 nan 0.000 0.417 273 S N 0.851 116.569 115.700 0.030 0.000 2.383 273 S HA -0.054 4.417 4.470 0.002 0.000 0.227 273 S C 1.807 176.474 174.600 0.112 0.000 1.026 273 S CA 0.744 58.991 58.200 0.077 0.000 0.981 273 S CB -0.688 62.552 63.200 0.067 0.000 0.818 273 S HN 0.614 nan 8.310 nan 0.000 0.472 274 G N 0.659 109.495 108.800 0.061 0.000 2.273 274 G HA2 -0.151 3.810 3.960 0.002 0.000 0.280 274 G HA3 -0.151 3.810 3.960 0.002 0.000 0.280 274 G C 0.093 175.016 174.900 0.039 0.000 1.047 274 G CA 0.631 45.762 45.100 0.052 0.000 0.869 274 G HN 0.854 nan 8.290 nan 0.000 0.502 275 L N -1.791 119.443 121.223 0.018 0.000 1.918 275 L HA 0.726 5.067 4.340 0.002 0.000 0.150 275 L C 0.518 177.374 176.870 -0.025 0.000 1.315 275 L CA 1.771 56.597 54.840 -0.022 0.000 1.085 275 L CB 0.429 42.451 42.059 -0.061 0.000 2.248 275 L HN 0.793 nan 8.230 nan 0.000 0.481 276 S N -1.756 113.932 115.700 -0.019 0.000 2.547 276 S HA 0.468 4.939 4.470 0.002 0.000 0.270 276 S C 0.393 174.974 174.600 -0.031 0.000 1.150 276 S CA 0.152 58.337 58.200 -0.024 0.000 0.850 276 S CB 1.300 64.481 63.200 -0.032 0.000 1.118 276 S HN 0.432 nan 8.310 nan 0.000 0.461 277 S N 1.283 116.964 115.700 -0.031 0.000 2.501 277 S HA 0.115 4.586 4.470 0.002 0.000 0.220 277 S C 0.356 174.913 174.600 -0.072 0.000 0.997 277 S CA 0.177 58.348 58.200 -0.049 0.000 0.919 277 S CB -0.252 62.933 63.200 -0.026 0.000 0.778 277 S HN 0.704 nan 8.310 nan 0.000 0.523 278 D N 1.557 121.925 120.400 -0.053 0.000 2.343 278 D HA 0.196 4.837 4.640 0.002 0.000 0.255 278 D C 1.102 177.362 176.300 -0.067 0.000 1.187 278 D CA -0.198 53.770 54.000 -0.053 0.000 0.875 278 D CB 0.741 41.522 40.800 -0.031 0.000 1.136 278 D HN 0.144 nan 8.370 nan 0.000 0.469 279 L N 3.879 125.049 121.223 -0.088 0.000 2.079 279 L HA -0.194 4.148 4.340 0.002 0.000 0.210 279 L C 2.472 179.322 176.870 -0.032 0.000 1.081 279 L CA 1.062 55.853 54.840 -0.082 0.000 0.752 279 L CB -0.129 41.877 42.059 -0.088 0.000 0.896 279 L HN 0.410 nan 8.230 nan 0.000 0.433 280 R N -0.782 119.705 120.500 -0.022 0.000 2.081 280 R HA -0.143 4.198 4.340 0.002 0.000 0.235 280 R C 2.217 178.514 176.300 -0.005 0.000 1.131 280 R CA 1.293 57.389 56.100 -0.005 0.000 0.960 280 R CB -0.565 29.733 30.300 -0.003 0.000 0.856 280 R HN 0.169 nan 8.270 nan 0.000 0.436 281 V N 1.577 121.482 119.914 -0.014 0.000 2.287 281 V HA -0.245 3.876 4.120 0.002 0.000 0.248 281 V C 2.292 178.379 176.094 -0.012 0.000 1.053 281 V CA 1.792 64.083 62.300 -0.016 0.000 1.027 281 V CB -0.439 31.369 31.823 -0.026 0.000 0.646 281 V HN 0.276 nan 8.190 nan 0.000 0.447 282 L N -0.585 120.632 121.223 -0.010 0.000 2.056 282 L HA -0.147 4.194 4.340 0.002 0.000 0.207 282 L C 2.553 179.451 176.870 0.047 0.000 1.078 282 L CA 1.499 56.349 54.840 0.016 0.000 0.749 282 L CB -0.693 41.365 42.059 -0.001 0.000 0.901 282 L HN 0.358 nan 8.230 nan 0.000 0.433 283 E N 0.657 120.865 120.200 0.014 0.000 2.085 283 E HA -0.270 4.082 4.350 0.002 0.000 0.194 283 E C 2.545 179.011 176.600 -0.222 0.000 0.994 283 E CA 1.825 58.187 56.400 -0.064 0.000 0.801 283 E CB -0.127 29.551 29.700 -0.037 0.000 0.743 283 E HN 0.521 nan 8.360 nan 0.000 0.453 284 K N 0.872 121.245 120.400 -0.045 0.000 2.062 284 K HA 0.088 4.410 4.320 0.002 0.000 0.205 284 K C 2.136 178.766 176.600 0.050 0.000 1.051 284 K CA 1.187 57.493 56.287 0.031 0.000 0.941 284 K CB -0.975 31.554 32.500 0.049 0.000 0.719 284 K HN 0.207 nan 8.250 nan 0.000 0.440 285 A N -0.034 122.815 122.820 0.048 0.000 1.917 285 A HA -0.153 4.168 4.320 0.002 0.000 0.219 285 A C 2.212 179.929 177.584 0.221 0.000 1.182 285 A CA 1.870 53.959 52.037 0.088 0.000 0.633 285 A CB -0.770 18.252 19.000 0.036 0.000 0.819 285 A HN 0.862 nan 8.150 nan 0.000 0.448 286 W N 0.691 121.965 121.300 -0.043 0.000 2.379 286 W HA -0.120 4.541 4.660 0.002 0.000 0.307 286 W C 2.131 178.652 176.519 0.004 0.000 1.200 286 W CA 1.817 59.134 57.345 -0.046 0.000 1.297 286 W CB -0.944 28.432 29.460 -0.140 0.000 1.140 286 W HN 0.552 nan 8.180 nan 0.000 0.507 287 H N 0.163 119.265 119.070 0.054 0.000 2.422 287 H HA -0.094 4.463 4.556 0.002 0.000 0.298 287 H C 1.762 177.093 175.328 0.005 0.000 1.098 287 H CA 1.893 57.882 56.048 -0.098 0.000 1.315 287 H CB -0.743 28.951 29.762 -0.115 0.000 1.382 287 H HN 0.354 nan 8.280 nan 0.000 0.523 288 E N -0.453 119.849 120.200 0.171 0.000 2.511 288 E HA 0.070 4.421 4.350 0.002 0.000 0.196 288 E C 0.883 177.572 176.600 0.147 0.000 1.066 288 E CA 0.364 56.840 56.400 0.127 0.000 0.871 288 E CB 0.296 30.053 29.700 0.095 0.000 0.863 288 E HN 0.625 nan 8.360 nan 0.000 0.520 289 G N 1.451 110.377 108.800 0.209 0.000 2.134 289 G HA2 -0.262 3.699 3.960 0.002 0.000 0.209 289 G HA3 -0.262 3.699 3.960 0.002 0.000 0.209 289 G C -0.130 174.899 174.900 0.215 0.000 0.993 289 G CA -0.159 45.068 45.100 0.212 0.000 0.669 289 G HN 0.491 nan 8.290 nan 0.000 0.519 290 H N 0.666 119.812 119.070 0.127 0.000 2.819 290 H HA 0.301 4.858 4.556 0.002 0.000 0.303 290 H C 1.375 176.724 175.328 0.036 0.000 1.058 290 H CA 0.627 56.716 56.048 0.069 0.000 1.471 290 H CB 1.167 30.960 29.762 0.052 0.000 1.480 290 H HN 0.335 nan 8.280 nan 0.000 0.517 291 E N 4.455 124.471 120.200 -0.308 0.000 2.072 291 E HA -0.116 4.235 4.350 0.002 0.000 0.190 291 E C 1.875 178.267 176.600 -0.346 0.000 0.982 291 E CA 1.040 57.284 56.400 -0.261 0.000 0.803 291 E CB 0.107 29.695 29.700 -0.187 0.000 0.755 291 E HN 0.662 nan 8.360 nan 0.000 0.453 292 R N -0.309 119.869 120.500 -0.535 0.000 2.148 292 R HA 0.029 4.370 4.340 0.002 0.000 0.227 292 R C 2.180 178.394 176.300 -0.143 0.000 1.103 292 R CA 0.956 56.864 56.100 -0.320 0.000 0.983 292 R CB -0.209 29.934 30.300 -0.262 0.000 0.874 292 R HN 0.262 nan 8.270 nan 0.000 0.451 293 A N 0.872 123.684 122.820 -0.013 0.000 1.897 293 A HA -0.141 4.181 4.320 0.002 0.000 0.215 293 A C 2.063 179.561 177.584 -0.144 0.000 1.181 293 A CA 0.963 53.055 52.037 0.090 0.000 0.620 293 A CB -0.376 18.795 19.000 0.285 0.000 0.821 293 A HN 0.213 nan 8.150 nan 0.000 0.443 294 R N -0.088 120.201 120.500 -0.350 0.000 2.083 294 R HA -0.107 4.234 4.340 0.002 0.000 0.237 294 R C 1.899 177.845 176.300 -0.589 0.000 1.137 294 R CA 1.740 57.308 56.100 -0.887 0.000 0.951 294 R CB -0.438 29.229 30.300 -1.055 0.000 0.851 294 R HN 0.514 nan 8.270 nan 0.000 0.434 295 L N 0.277 121.293 121.223 -0.345 0.000 2.046 295 L HA -0.114 4.227 4.340 0.002 0.000 0.208 295 L C 2.801 179.592 176.870 -0.131 0.000 1.077 295 L CA 1.221 55.931 54.840 -0.217 0.000 0.747 295 L CB -0.647 41.318 42.059 -0.156 0.000 0.896 295 L HN 0.338 nan 8.230 nan 0.000 0.432 296 A N 0.553 123.312 122.820 -0.102 0.000 1.883 296 A HA -0.213 4.108 4.320 0.002 0.000 0.217 296 A C 2.217 179.810 177.584 0.015 0.000 1.186 296 A CA 1.736 53.756 52.037 -0.029 0.000 0.624 296 A CB -0.691 18.292 19.000 -0.028 0.000 0.822 296 A HN 0.353 nan 8.150 nan 0.000 0.444 297 I N -0.935 119.608 120.570 -0.045 0.000 2.252 297 I HA -0.211 3.960 4.170 0.002 0.000 0.245 297 I C 2.378 178.551 176.117 0.094 0.000 1.102 297 I CA 1.153 62.482 61.300 0.048 0.000 1.385 297 I CB -0.284 37.717 38.000 0.001 0.000 1.064 297 I HN 0.187 nan 8.210 nan 0.000 0.414 298 K N 0.434 120.791 120.400 -0.071 0.000 2.097 298 K HA -0.102 4.220 4.320 0.002 0.000 0.206 298 K C 2.111 178.769 176.600 0.098 0.000 1.049 298 K CA 1.489 57.763 56.287 -0.021 0.000 0.933 298 K CB -0.660 31.755 32.500 -0.141 0.000 0.717 298 K HN 0.295 nan 8.250 nan 0.000 0.442 299 T N 1.343 115.950 114.554 0.089 0.000 2.737 299 T HA -0.120 4.232 4.350 0.002 0.000 0.265 299 T C 1.593 176.428 174.700 0.224 0.000 1.038 299 T CA 1.072 63.261 62.100 0.147 0.000 1.144 299 T CB -0.416 68.513 68.868 0.101 0.000 0.866 299 T HN 0.149 nan 8.240 nan 0.000 0.434 300 F N 2.128 122.122 119.950 0.073 0.000 2.063 300 F HA -0.207 4.322 4.527 0.002 0.000 0.298 300 F C 2.275 178.139 175.800 0.106 0.000 1.109 300 F CA 1.125 59.175 58.000 0.083 0.000 1.212 300 F CB -0.844 38.194 39.000 0.063 0.000 0.973 300 F HN -0.080 nan 8.300 nan 0.000 0.480 301 V N -0.213 119.773 119.914 0.120 0.000 2.343 301 V HA -0.335 3.786 4.120 0.002 0.000 0.247 301 V C 2.353 178.487 176.094 0.067 0.000 1.051 301 V CA 2.339 64.670 62.300 0.051 0.000 1.036 301 V CB -1.052 30.885 31.823 0.190 0.000 0.654 301 V HN 0.547 nan 8.190 nan 0.000 0.451 302 H N 0.715 119.832 119.070 0.077 0.000 2.353 302 H HA -0.118 4.440 4.556 0.002 0.000 0.300 302 H C 2.430 177.714 175.328 -0.072 0.000 1.090 302 H CA 1.977 58.076 56.048 0.085 0.000 1.327 302 H CB -0.027 29.816 29.762 0.135 0.000 1.383 302 H HN 0.300 nan 8.280 nan 0.000 0.508 303 R N -0.430 119.997 120.500 -0.122 0.000 2.119 303 R HA 0.017 4.359 4.340 0.002 0.000 0.222 303 R C 2.462 178.668 176.300 -0.157 0.000 1.088 303 R CA 1.189 57.193 56.100 -0.160 0.000 0.984 303 R CB -0.034 30.274 30.300 0.013 0.000 0.884 303 R HN 0.375 nan 8.270 nan 0.000 0.447 304 I N 0.830 121.272 120.570 -0.214 0.000 2.179 304 I HA -0.281 3.891 4.170 0.002 0.000 0.242 304 I C 2.622 178.633 176.117 -0.176 0.000 1.088 304 I CA 1.332 62.514 61.300 -0.196 0.000 1.357 304 I CB -0.406 37.435 38.000 -0.265 0.000 1.051 304 I HN 0.174 nan 8.210 nan 0.000 0.409 305 A N 0.552 123.211 122.820 -0.268 0.000 1.883 305 A HA -0.263 4.058 4.320 0.002 0.000 0.217 305 A C 2.445 179.819 177.584 -0.349 0.000 1.186 305 A CA 1.757 53.578 52.037 -0.360 0.000 0.624 305 A CB -0.694 17.836 19.000 -0.784 0.000 0.822 305 A HN 0.306 nan 8.150 nan 0.000 0.444 306 R N -1.565 118.670 120.500 -0.442 0.000 2.083 306 R HA -0.179 4.162 4.340 0.002 0.000 0.237 306 R C 2.184 178.340 176.300 -0.240 0.000 1.137 306 R CA 1.783 57.651 56.100 -0.387 0.000 0.951 306 R CB -0.392 29.614 30.300 -0.489 0.000 0.851 306 R HN 0.681 nan 8.270 nan 0.000 0.434 307 H N -0.068 118.931 119.070 -0.119 0.000 2.428 307 H HA -0.015 4.542 4.556 0.002 0.000 0.296 307 H C 2.182 177.512 175.328 0.004 0.000 1.062 307 H CA 1.188 57.240 56.048 0.006 0.000 1.350 307 H CB 0.025 29.770 29.762 -0.029 0.000 1.403 307 H HN 0.235 nan 8.280 nan 0.000 0.533 308 I N 0.428 120.998 120.570 -0.001 0.000 2.099 308 I HA -0.281 3.890 4.170 0.002 0.000 0.239 308 I C 2.761 178.877 176.117 -0.001 0.000 1.066 308 I CA 1.154 62.420 61.300 -0.056 0.000 1.324 308 I CB -0.314 37.621 38.000 -0.108 0.000 1.037 308 I HN 0.153 nan 8.210 nan 0.000 0.401 309 A N 0.799 123.599 122.820 -0.033 0.000 1.908 309 A HA -0.164 4.157 4.320 0.002 0.000 0.218 309 A C 2.402 179.988 177.584 0.003 0.000 1.181 309 A CA 2.028 54.049 52.037 -0.027 0.000 0.627 309 A CB -1.490 17.475 19.000 -0.058 0.000 0.818 309 A HN 0.500 nan 8.150 nan 0.000 0.445 310 G N -1.199 107.614 108.800 0.022 0.000 2.421 310 G HA2 -0.263 3.698 3.960 0.002 0.000 0.216 310 G HA3 -0.263 3.698 3.960 0.002 0.000 0.216 310 G C 1.366 176.281 174.900 0.025 0.000 1.171 310 G CA 1.318 46.427 45.100 0.016 0.000 0.775 310 G HN 0.675 nan 8.290 nan 0.000 0.543 311 H N 0.651 119.715 119.070 -0.010 0.000 2.489 311 H HA 0.181 4.738 4.556 0.002 0.000 0.293 311 H C 2.700 178.004 175.328 -0.040 0.000 1.066 311 H CA 0.904 56.938 56.048 -0.024 0.000 1.305 311 H CB -0.086 29.657 29.762 -0.031 0.000 1.386 311 H HN 0.405 nan 8.280 nan 0.000 0.551 312 A N 0.524 123.384 122.820 0.067 0.000 2.121 312 A HA -0.004 4.318 4.320 0.002 0.000 0.218 312 A C 2.463 180.038 177.584 -0.014 0.000 1.154 312 A CA 1.100 53.143 52.037 0.009 0.000 0.679 312 A CB -0.722 18.275 19.000 -0.006 0.000 0.795 312 A HN 0.461 nan 8.150 nan 0.000 0.458 313 A N -0.571 122.236 122.820 -0.021 0.000 2.015 313 A HA -0.011 4.310 4.320 0.002 0.000 0.219 313 A C 2.059 179.621 177.584 -0.036 0.000 1.163 313 A CA 1.606 53.624 52.037 -0.033 0.000 0.646 313 A CB -0.534 18.438 19.000 -0.047 0.000 0.806 313 A HN 0.379 nan 8.150 nan 0.000 0.448 314 S N -0.378 115.296 115.700 -0.043 0.000 2.754 314 S HA 0.336 4.808 4.470 0.002 0.000 0.223 314 S C 0.144 174.737 174.600 -0.013 0.000 0.951 314 S CA 0.084 58.261 58.200 -0.038 0.000 0.954 314 S CB -0.517 62.647 63.200 -0.060 0.000 0.780 314 S HN 0.398 nan 8.310 nan 0.000 0.509 315 L N 0.537 121.746 121.223 -0.023 0.000 2.342 315 L HA 0.443 4.784 4.340 0.002 0.000 0.271 315 L C 1.189 178.035 176.870 -0.041 0.000 1.008 315 L CA -0.923 53.880 54.840 -0.062 0.000 0.818 315 L CB 1.472 43.458 42.059 -0.121 0.000 1.296 315 L HN 0.280 nan 8.230 nan 0.000 0.427 316 H N 0.528 119.597 119.070 -0.002 0.000 2.395 316 H HA 0.138 4.696 4.556 0.002 0.000 0.299 316 H C 0.671 176.000 175.328 0.002 0.000 1.070 316 H CA 0.218 56.264 56.048 -0.003 0.000 1.356 316 H CB 0.239 29.999 29.762 -0.004 0.000 1.401 316 H HN 0.416 nan 8.280 nan 0.000 0.524 317 R N 0.388 120.633 120.500 -0.424 0.000 2.584 317 R HA 0.350 4.692 4.340 0.002 0.000 0.276 317 R C -1.987 174.186 176.300 -0.211 0.000 1.046 317 R CA -1.171 54.800 56.100 -0.214 0.000 0.906 317 R CB 1.735 31.972 30.300 -0.105 0.000 1.215 317 R HN 0.224 nan 8.270 nan 0.000 0.449 318 L N 4.724 125.887 121.223 -0.101 0.000 2.270 318 L HA 0.326 4.668 4.340 0.002 0.000 0.286 318 L C -0.122 176.723 176.870 -0.042 0.000 1.059 318 L CA 0.333 55.130 54.840 -0.070 0.000 0.839 318 L CB 1.128 43.160 42.059 -0.045 0.000 1.221 318 L HN 0.721 nan 8.230 nan 0.000 0.431 319 D N 3.113 123.491 120.400 -0.036 0.000 2.277 319 D HA 0.237 4.878 4.640 0.002 0.000 0.209 319 D C 0.632 176.930 176.300 -0.005 0.000 0.970 319 D CA 0.798 54.794 54.000 -0.007 0.000 0.874 319 D CB 0.842 41.652 40.800 0.016 0.000 0.982 319 D HN 0.592 nan 8.370 nan 0.000 0.504 320 G N 0.060 108.849 108.800 -0.018 0.000 2.718 320 G HA2 0.599 4.560 3.960 0.002 0.000 0.295 320 G HA3 0.599 4.560 3.960 0.002 0.000 0.295 320 G C -1.461 173.403 174.900 -0.058 0.000 1.421 320 G CA -0.585 44.498 45.100 -0.028 0.000 0.902 320 G HN -0.029 nan 8.290 nan 0.000 0.501 321 I N 1.648 122.174 120.570 -0.074 0.000 2.436 321 I HA 0.427 4.598 4.170 0.002 0.000 0.289 321 I C -0.826 175.177 176.117 -0.191 0.000 1.010 321 I CA -0.876 60.325 61.300 -0.166 0.000 1.098 321 I CB 2.109 39.992 38.000 -0.194 0.000 1.266 321 I HN 0.125 nan 8.210 nan 0.000 0.434 322 I N 6.228 126.645 120.570 -0.254 0.000 2.418 322 I HA 0.376 4.547 4.170 0.002 0.000 0.287 322 I C -0.514 175.461 176.117 -0.236 0.000 1.008 322 I CA -0.521 60.688 61.300 -0.151 0.000 1.104 322 I CB 1.100 39.047 38.000 -0.088 0.000 1.264 322 I HN 0.312 nan 8.210 nan 0.000 0.438 323 F N 3.806 123.750 119.950 -0.010 0.000 2.385 323 F HA 0.626 5.154 4.527 0.002 0.000 0.336 323 F C 0.982 176.761 175.800 -0.034 0.000 1.100 323 F CA -0.027 57.962 58.000 -0.018 0.000 1.116 323 F CB 1.720 40.712 39.000 -0.015 0.000 1.166 323 F HN 0.432 nan 8.300 nan 0.000 0.511 324 T N 0.549 115.161 114.554 0.097 0.000 2.739 324 T HA 0.641 4.992 4.350 0.002 0.000 0.303 324 T C -0.607 173.960 174.700 -0.221 0.000 1.389 324 T CA 0.111 62.199 62.100 -0.021 0.000 1.001 324 T CB 1.169 70.036 68.868 -0.003 0.000 1.436 324 T HN 1.358 nan 8.240 nan 0.000 0.500 325 G N -0.139 108.487 108.800 -0.289 0.000 2.746 325 G HA2 0.200 4.162 3.960 0.002 0.000 0.685 325 G HA3 0.200 4.162 3.960 0.002 0.000 0.685 325 G C 0.942 175.731 174.900 -0.184 0.000 1.350 325 G CA 0.121 44.961 45.100 -0.434 0.000 0.837 325 G HN 1.532 nan 8.290 nan 0.000 0.564 326 G N -0.557 108.161 108.800 -0.137 0.000 2.529 326 G HA2 -0.172 3.789 3.960 0.002 0.000 0.219 326 G HA3 -0.172 3.789 3.960 0.002 0.000 0.219 326 G C 1.864 176.741 174.900 -0.038 0.000 1.177 326 G CA 1.809 46.873 45.100 -0.061 0.000 0.773 326 G HN 0.928 nan 8.290 nan 0.000 0.573 327 I N 0.878 121.430 120.570 -0.029 0.000 2.333 327 I HA 0.016 4.187 4.170 0.002 0.000 0.246 327 I C 3.040 179.176 176.117 0.032 0.000 1.106 327 I CA 0.835 62.149 61.300 0.023 0.000 1.411 327 I CB -0.351 37.703 38.000 0.089 0.000 1.082 327 I HN 0.258 nan 8.210 nan 0.000 0.420 328 G N 0.347 109.161 108.800 0.023 0.000 2.443 328 G HA2 -0.174 3.787 3.960 0.002 0.000 0.219 328 G HA3 -0.174 3.787 3.960 0.002 0.000 0.219 328 G C 1.479 176.402 174.900 0.037 0.000 1.131 328 G CA 0.413 45.560 45.100 0.079 0.000 0.775 328 G HN 0.398 nan 8.290 nan 0.000 0.547 329 E N 0.186 120.388 120.200 0.003 0.000 2.230 329 E HA 0.036 4.388 4.350 0.002 0.000 0.192 329 E C 1.632 178.229 176.600 -0.006 0.000 0.987 329 E CA 0.433 56.837 56.400 0.005 0.000 0.841 329 E CB 0.176 29.876 29.700 -0.000 0.000 0.783 329 E HN 0.308 nan 8.360 nan 0.000 0.481 330 N N -0.293 118.400 118.700 -0.012 0.000 2.227 330 N HA 0.012 4.753 4.740 0.002 0.000 0.196 330 N C -0.058 175.444 175.510 -0.014 0.000 1.142 330 N CA 0.156 53.200 53.050 -0.009 0.000 0.887 330 N CB 1.178 39.662 38.487 -0.005 0.000 1.022 330 N HN -0.144 nan 8.380 nan 0.000 0.500 331 S N 1.317 117.004 115.700 -0.021 0.000 2.464 331 S HA 0.263 4.735 4.470 0.002 0.000 0.313 331 S C 1.398 175.967 174.600 -0.051 0.000 1.078 331 S CA -0.447 57.745 58.200 -0.013 0.000 1.096 331 S CB 0.343 63.557 63.200 0.023 0.000 1.032 331 S HN -0.117 nan 8.310 nan 0.000 0.498 332 V N 6.033 125.923 119.914 -0.040 0.000 2.407 332 V HA -0.122 3.999 4.120 0.002 0.000 0.248 332 V C 2.186 178.253 176.094 -0.046 0.000 1.055 332 V CA 1.625 63.889 62.300 -0.059 0.000 1.049 332 V CB -0.605 31.193 31.823 -0.042 0.000 0.662 332 V HN 0.764 nan 8.190 nan 0.000 0.455 333 L N -0.393 120.832 121.223 0.004 0.000 1.988 333 L HA -0.079 4.262 4.340 0.002 0.000 0.207 333 L C 2.177 179.085 176.870 0.063 0.000 1.071 333 L CA 1.866 56.734 54.840 0.046 0.000 0.744 333 L CB -0.566 41.549 42.059 0.093 0.000 0.893 333 L HN 0.136 nan 8.230 nan 0.000 0.433 334 I N -0.009 120.608 120.570 0.079 0.000 2.151 334 I HA -0.311 3.861 4.170 0.002 0.000 0.243 334 I C 2.713 178.816 176.117 -0.023 0.000 1.080 334 I CA 1.439 62.803 61.300 0.107 0.000 1.339 334 I CB -0.791 37.321 38.000 0.187 0.000 1.039 334 I HN 0.263 nan 8.210 nan 0.000 0.409 335 R N -0.362 120.013 120.500 -0.209 0.000 2.103 335 R HA -0.268 4.074 4.340 0.002 0.000 0.242 335 R C 2.248 178.404 176.300 -0.240 0.000 1.142 335 R CA 1.939 57.725 56.100 -0.523 0.000 0.960 335 R CB -0.490 29.393 30.300 -0.695 0.000 0.858 335 R HN 0.533 nan 8.270 nan 0.000 0.439 336 Q N 0.901 120.639 119.800 -0.104 0.000 2.046 336 Q HA -0.104 4.237 4.340 0.002 0.000 0.200 336 Q C 2.157 178.185 176.000 0.047 0.000 0.975 336 Q CA 1.185 56.975 55.803 -0.020 0.000 0.836 336 Q CB -0.039 28.695 28.738 -0.006 0.000 0.896 336 Q HN 0.306 nan 8.270 nan 0.000 0.428 337 L N -0.051 121.221 121.223 0.082 0.000 2.042 337 L HA -0.190 4.151 4.340 0.002 0.000 0.210 337 L C 2.422 179.392 176.870 0.167 0.000 1.076 337 L CA 0.920 55.843 54.840 0.138 0.000 0.749 337 L CB -0.496 41.676 42.059 0.188 0.000 0.893 337 L HN 0.191 nan 8.230 nan 0.000 0.432 338 V N 0.209 120.212 119.914 0.149 0.000 2.295 338 V HA -0.296 3.826 4.120 0.002 0.000 0.246 338 V C 2.313 178.528 176.094 0.201 0.000 1.049 338 V CA 1.897 64.306 62.300 0.183 0.000 1.024 338 V CB -0.297 31.660 31.823 0.223 0.000 0.648 338 V HN 0.307 nan 8.190 nan 0.000 0.447 339 I N -0.219 120.462 120.570 0.184 0.000 2.286 339 I HA -0.242 3.930 4.170 0.002 0.000 0.248 339 I C 2.495 178.693 176.117 0.136 0.000 1.115 339 I CA 1.593 62.995 61.300 0.170 0.000 1.392 339 I CB -0.381 37.705 38.000 0.143 0.000 1.065 339 I HN 0.379 nan 8.210 nan 0.000 0.418 340 E N -0.483 119.791 120.200 0.123 0.000 2.268 340 E HA -0.238 4.113 4.350 0.002 0.000 0.195 340 E C 1.796 178.478 176.600 0.137 0.000 0.995 340 E CA 0.597 57.059 56.400 0.104 0.000 0.836 340 E CB -0.084 29.662 29.700 0.078 0.000 0.763 340 E HN 0.443 nan 8.360 nan 0.000 0.491 341 H N 0.004 119.115 119.070 0.068 0.000 2.555 341 H HA 0.087 4.645 4.556 0.002 0.000 0.269 341 H C 0.686 176.042 175.328 0.048 0.000 0.988 341 H CA 0.622 56.708 56.048 0.064 0.000 1.178 341 H CB 0.228 30.034 29.762 0.072 0.000 1.373 341 H HN 0.084 nan 8.280 nan 0.000 0.588 342 L N -0.304 121.035 121.223 0.195 0.000 3.154 342 L HA 0.280 4.621 4.340 0.002 0.000 0.266 342 L C 1.929 178.852 176.870 0.089 0.000 1.300 342 L CA 0.049 54.956 54.840 0.111 0.000 1.028 342 L CB 0.754 42.853 42.059 0.067 0.000 1.412 342 L HN 0.141 nan 8.230 nan 0.000 0.564 343 G N -0.227 108.630 108.800 0.095 0.000 2.471 343 G HA2 -0.182 3.779 3.960 0.002 0.000 0.219 343 G HA3 -0.182 3.779 3.960 0.002 0.000 0.219 343 G C 1.424 176.355 174.900 0.052 0.000 1.125 343 G CA 0.735 45.874 45.100 0.064 0.000 0.775 343 G HN 0.255 nan 8.290 nan 0.000 0.548 344 V N 0.594 120.542 119.914 0.058 0.000 2.490 344 V HA -0.009 4.113 4.120 0.002 0.000 0.250 344 V C 2.461 178.573 176.094 0.030 0.000 1.061 344 V CA 1.370 63.696 62.300 0.043 0.000 1.064 344 V CB -0.122 31.729 31.823 0.047 0.000 0.670 344 V HN 0.415 nan 8.190 nan 0.000 0.461 345 L N 0.329 121.570 121.223 0.031 0.000 2.591 345 L HA 0.348 4.689 4.340 0.002 0.000 0.228 345 L C 1.598 178.481 176.870 0.022 0.000 1.133 345 L CA 0.764 55.616 54.840 0.020 0.000 0.880 345 L CB -0.494 41.573 42.059 0.014 0.000 1.033 345 L HN 0.524 nan 8.230 nan 0.000 0.450 346 G N 0.771 109.588 108.800 0.028 0.000 2.149 346 G HA2 -0.248 3.713 3.960 0.002 0.000 0.235 346 G HA3 -0.248 3.713 3.960 0.002 0.000 0.235 346 G C 0.120 175.037 174.900 0.029 0.000 1.018 346 G CA -0.381 44.734 45.100 0.026 0.000 0.728 346 G HN 0.221 nan 8.290 nan 0.000 0.508 347 L N 1.248 122.494 121.223 0.038 0.000 2.360 347 L HA 0.434 4.775 4.340 0.002 0.000 0.276 347 L C 0.440 177.336 176.870 0.044 0.000 1.121 347 L CA 0.105 54.972 54.840 0.045 0.000 0.845 347 L CB 0.850 42.947 42.059 0.062 0.000 1.143 347 L HN 0.131 nan 8.230 nan 0.000 0.452 348 T N 4.221 118.797 114.554 0.038 0.000 2.792 348 T HA 0.476 4.828 4.350 0.002 0.000 0.280 348 T C -0.374 174.346 174.700 0.034 0.000 0.990 348 T CA -0.475 61.645 62.100 0.032 0.000 0.960 348 T CB 1.973 70.855 68.868 0.024 0.000 0.939 348 T HN 0.235 nan 8.240 nan 0.000 0.439 349 L N 2.839 124.080 121.223 0.031 0.000 2.343 349 L HA 0.563 4.904 4.340 0.002 0.000 0.275 349 L C -0.287 176.590 176.870 0.011 0.000 1.056 349 L CA -0.346 54.509 54.840 0.025 0.000 0.804 349 L CB 1.211 43.283 42.059 0.022 0.000 1.203 349 L HN 0.511 nan 8.230 nan 0.000 0.440 350 D N 3.166 123.568 120.400 0.004 0.000 2.392 350 D HA 0.154 4.796 4.640 0.002 0.000 0.228 350 D C 0.701 176.989 176.300 -0.019 0.000 1.074 350 D CA -0.234 53.762 54.000 -0.007 0.000 0.838 350 D CB 1.641 42.437 40.800 -0.007 0.000 1.067 350 D HN 0.393 nan 8.370 nan 0.000 0.511 351 V N 4.183 124.085 119.914 -0.021 0.000 2.453 351 V HA -0.143 3.978 4.120 0.002 0.000 0.247 351 V C 2.220 178.288 176.094 -0.043 0.000 1.048 351 V CA 1.166 63.447 62.300 -0.031 0.000 1.049 351 V CB -0.215 31.592 31.823 -0.026 0.000 0.672 351 V HN 0.533 nan 8.190 nan 0.000 0.457 352 E N -0.421 119.754 120.200 -0.042 0.000 2.110 352 E HA -0.171 4.180 4.350 0.002 0.000 0.193 352 E C 2.213 178.768 176.600 -0.076 0.000 0.988 352 E CA 1.158 57.526 56.400 -0.054 0.000 0.804 352 E CB -0.291 29.382 29.700 -0.045 0.000 0.745 352 E HN 0.386 nan 8.360 nan 0.000 0.458 353 M N 0.424 119.985 119.600 -0.065 0.000 2.175 353 M HA -0.103 4.378 4.480 0.002 0.000 0.264 353 M C 1.867 178.118 176.300 -0.082 0.000 1.063 353 M CA 1.045 56.299 55.300 -0.076 0.000 1.119 353 M CB -1.151 31.422 32.600 -0.044 0.000 1.377 353 M HN 0.027 nan 8.290 nan 0.000 0.415 354 N N 0.943 119.604 118.700 -0.064 0.000 2.396 354 N HA -0.100 4.642 4.740 0.002 0.000 0.180 354 N C 1.684 177.146 175.510 -0.079 0.000 1.028 354 N CA 1.806 54.813 53.050 -0.072 0.000 0.893 354 N CB -0.005 38.442 38.487 -0.067 0.000 0.967 354 N HN 0.359 nan 8.380 nan 0.000 0.440 355 K N 0.149 120.501 120.400 -0.080 0.000 2.148 355 K HA 0.018 4.339 4.320 0.002 0.000 0.204 355 K C 0.881 177.425 176.600 -0.093 0.000 1.050 355 K CA 0.843 57.084 56.287 -0.077 0.000 0.942 355 K CB -0.723 31.735 32.500 -0.070 0.000 0.724 355 K HN 0.306 nan 8.250 nan 0.000 0.446 356 Q N 1.128 120.836 119.800 -0.154 0.000 2.304 356 Q HA 0.103 4.445 4.340 0.002 0.000 0.301 356 Q C -2.080 173.870 176.000 -0.083 0.000 1.063 356 Q CA -1.595 54.060 55.803 -0.247 0.000 0.947 356 Q CB 0.635 29.044 28.738 -0.549 0.000 1.201 356 Q HN 0.394 nan 8.270 nan 0.000 0.389 357 P HA 0.027 nan 4.420 nan 0.000 0.275 357 P C 0.471 177.853 177.300 0.137 0.000 1.266 357 P CA -0.329 62.825 63.100 0.090 0.000 0.793 357 P CB 0.675 32.438 31.700 0.104 0.000 1.074 358 N N -0.047 118.700 118.700 0.078 0.000 2.453 358 N HA -0.133 4.609 4.740 0.002 0.000 0.183 358 N C 1.630 177.179 175.510 0.065 0.000 1.041 358 N CA 1.351 54.439 53.050 0.064 0.000 0.900 358 N CB -0.665 37.840 38.487 0.030 0.000 0.961 358 N HN 0.374 nan 8.380 nan 0.000 0.443 359 S N -0.738 114.997 115.700 0.057 0.000 2.402 359 S HA -0.196 4.275 4.470 0.002 0.000 0.233 359 S C 1.575 176.126 174.600 -0.081 0.000 1.030 359 S CA 1.007 59.192 58.200 -0.025 0.000 1.003 359 S CB -0.778 62.377 63.200 -0.076 0.000 0.813 359 S HN 0.491 nan 8.310 nan 0.000 0.477 360 H N 1.936 121.006 119.070 -0.000 0.000 2.555 360 H HA 0.220 4.777 4.556 0.002 0.000 0.269 360 H C 1.980 177.311 175.328 0.006 0.000 0.988 360 H CA 0.404 56.454 56.048 0.002 0.000 1.178 360 H CB -0.587 29.175 29.762 0.000 0.000 1.373 360 H HN 0.637 nan 8.280 nan 0.000 0.588 361 G N 1.703 110.561 108.800 0.098 0.000 2.574 361 G HA2 -0.336 3.625 3.960 0.002 0.000 0.286 361 G HA3 -0.336 3.625 3.960 0.002 0.000 0.286 361 G C -0.171 174.768 174.900 0.065 0.000 1.212 361 G CA -0.009 45.128 45.100 0.063 0.000 0.979 361 G HN 0.463 nan 8.290 nan 0.000 0.557 362 E N 2.194 122.424 120.200 0.050 0.000 2.220 362 E HA 0.384 4.736 4.350 0.002 0.000 0.272 362 E C 0.789 177.414 176.600 0.041 0.000 1.099 362 E CA 0.397 56.820 56.400 0.038 0.000 0.907 362 E CB 0.169 29.880 29.700 0.019 0.000 1.022 362 E HN 0.657 nan 8.360 nan 0.000 0.428 363 R N 2.415 122.940 120.500 0.042 0.000 2.535 363 R HA 0.342 4.683 4.340 0.002 0.000 0.274 363 R C -0.920 175.401 176.300 0.034 0.000 1.090 363 R CA -0.906 55.217 56.100 0.039 0.000 0.930 363 R CB 0.728 31.056 30.300 0.046 0.000 1.223 363 R HN 0.222 nan 8.270 nan 0.000 0.441 364 I N 4.759 125.345 120.570 0.027 0.000 2.634 364 I HA 0.091 4.263 4.170 0.002 0.000 0.284 364 I C 1.496 177.627 176.117 0.023 0.000 1.124 364 I CA -0.449 60.868 61.300 0.029 0.000 1.417 364 I CB 0.674 38.688 38.000 0.022 0.000 1.396 364 I HN 0.827 nan 8.210 nan 0.000 0.571 365 I N 1.411 122.001 120.570 0.035 0.000 3.947 365 I HA 0.238 4.410 4.170 0.002 0.000 0.327 365 I C 0.225 176.356 176.117 0.024 0.000 1.519 365 I CA -0.272 61.039 61.300 0.019 0.000 1.122 365 I CB 0.237 38.244 38.000 0.012 0.000 1.146 365 I HN 0.435 nan 8.210 nan 0.000 0.442 366 S N 1.120 116.839 115.700 0.031 0.000 2.537 366 S HA 0.868 5.340 4.470 0.002 0.000 0.301 366 S C 0.193 174.806 174.600 0.020 0.000 1.092 366 S CA -0.486 57.733 58.200 0.032 0.000 1.048 366 S CB 2.146 65.372 63.200 0.043 0.000 1.053 366 S HN 0.352 nan 8.310 nan 0.000 0.501 367 A N 2.019 124.850 122.820 0.018 0.000 2.366 367 A HA 0.362 4.683 4.320 0.002 0.000 0.250 367 A C 0.990 178.583 177.584 0.015 0.000 1.099 367 A CA -0.515 51.530 52.037 0.013 0.000 0.794 367 A CB -0.376 18.631 19.000 0.011 0.000 1.056 367 A HN 0.894 nan 8.150 nan 0.000 0.499 368 N N 0.569 119.276 118.700 0.012 0.000 2.188 368 N HA -0.043 4.698 4.740 0.002 0.000 0.184 368 N C -1.116 174.402 175.510 0.014 0.000 1.018 368 N CA 1.743 54.801 53.050 0.013 0.000 0.858 368 N CB -1.434 37.059 38.487 0.011 0.000 0.989 368 N HN 0.519 nan 8.380 nan 0.000 0.426 369 P HA -0.057 nan 4.420 nan 0.000 0.221 369 P C 0.161 177.471 177.300 0.016 0.000 1.145 369 P CA 0.692 63.800 63.100 0.013 0.000 0.795 369 P CB 0.011 31.718 31.700 0.012 0.000 0.775 370 S N -0.057 115.654 115.700 0.018 0.000 2.575 370 S HA -0.091 4.380 4.470 0.002 0.000 0.295 370 S C 1.291 175.903 174.600 0.020 0.000 1.267 370 S CA 0.042 58.255 58.200 0.022 0.000 1.074 370 S CB 0.098 63.314 63.200 0.027 0.000 0.829 370 S HN 0.171 nan 8.310 nan 0.000 0.497 371 Q N 2.703 122.514 119.800 0.019 0.000 2.311 371 Q HA 0.079 4.420 4.340 0.002 0.000 0.203 371 Q C -0.074 175.935 176.000 0.014 0.000 0.954 371 Q CA 0.655 56.468 55.803 0.016 0.000 0.885 371 Q CB 0.235 28.981 28.738 0.014 0.000 0.963 371 Q HN 0.512 nan 8.270 nan 0.000 0.471 372 V N 1.194 121.118 119.914 0.016 0.000 2.604 372 V HA 0.298 4.419 4.120 0.002 0.000 0.305 372 V C -0.274 175.833 176.094 0.020 0.000 1.043 372 V CA -0.766 61.542 62.300 0.013 0.000 0.888 372 V CB 2.050 33.877 31.823 0.007 0.000 0.995 372 V HN 0.123 nan 8.190 nan 0.000 0.429 373 I N 3.493 124.073 120.570 0.017 0.000 2.496 373 I HA 0.214 4.386 4.170 0.002 0.000 0.285 373 I C -0.063 176.072 176.117 0.030 0.000 1.080 373 I CA 0.232 61.546 61.300 0.024 0.000 1.404 373 I CB 0.578 38.589 38.000 0.019 0.000 1.403 373 I HN 0.547 nan 8.210 nan 0.000 0.539 374 C N 5.764 125.097 119.300 0.055 0.000 2.376 374 C HA 0.925 5.386 4.460 0.002 0.000 0.335 374 C C 0.427 175.476 174.990 0.099 0.000 1.229 374 C CA -0.324 58.753 59.018 0.098 0.000 1.867 374 C CB 0.755 28.594 27.740 0.165 0.000 2.319 374 C HN 0.900 nan 8.230 nan 0.000 0.515 375 A N 1.823 124.720 122.820 0.128 0.000 2.609 375 A HA 0.846 5.167 4.320 0.002 0.000 0.291 375 A C -1.565 176.117 177.584 0.163 0.000 1.096 375 A CA -0.360 51.739 52.037 0.104 0.000 0.684 375 A CB 0.958 19.985 19.000 0.045 0.000 1.282 375 A HN 0.664 nan 8.150 nan 0.000 0.412 376 V N 1.236 121.219 119.914 0.116 0.000 2.495 376 V HA 0.563 4.684 4.120 0.002 0.000 0.298 376 V C -0.638 175.499 176.094 0.071 0.000 1.031 376 V CA -0.160 62.213 62.300 0.120 0.000 0.871 376 V CB 1.309 33.181 31.823 0.083 0.000 0.988 376 V HN 0.647 nan 8.190 nan 0.000 0.432 377 I N 6.172 126.781 120.570 0.065 0.000 2.476 377 I HA 0.343 4.514 4.170 0.002 0.000 0.281 377 I C -2.629 173.530 176.117 0.069 0.000 1.040 377 I CA -1.971 59.355 61.300 0.044 0.000 1.094 377 I CB 2.637 40.636 38.000 -0.003 0.000 1.219 377 I HN 0.411 nan 8.210 nan 0.000 0.450 378 P HA -0.043 nan 4.420 nan 0.000 0.261 378 P C 0.131 177.516 177.300 0.142 0.000 1.183 378 P CA 0.382 63.528 63.100 0.077 0.000 0.761 378 P CB 0.448 32.186 31.700 0.063 0.000 0.785 379 T N 2.850 117.459 114.554 0.093 0.000 2.898 379 T HA 0.180 4.532 4.350 0.002 0.000 0.301 379 T C 0.151 174.795 174.700 -0.094 0.000 1.049 379 T CA -0.079 62.082 62.100 0.103 0.000 1.095 379 T CB -0.232 68.687 68.868 0.085 0.000 0.976 379 T HN 0.274 nan 8.240 nan 0.000 0.539 380 N N 2.318 120.735 118.700 -0.472 0.000 2.710 380 N HA 0.185 4.926 4.740 0.002 0.000 0.244 380 N C 0.441 175.558 175.510 -0.655 0.000 1.321 380 N CA -0.324 52.367 53.050 -0.599 0.000 0.758 380 N CB 0.954 39.032 38.487 -0.681 0.000 1.284 380 N HN 0.736 nan 8.380 nan 0.000 0.530 381 E N 0.431 120.433 120.200 -0.330 0.000 2.106 381 E HA -0.145 4.207 4.350 0.002 0.000 0.192 381 E C 0.613 177.091 176.600 -0.203 0.000 0.984 381 E CA 1.260 57.523 56.400 -0.228 0.000 0.806 381 E CB 0.388 30.020 29.700 -0.114 0.000 0.750 381 E HN 0.482 nan 8.360 nan 0.000 0.458 382 E N 0.927 121.015 120.200 -0.186 0.000 2.110 382 E HA -0.188 4.164 4.350 0.002 0.000 0.193 382 E C 1.838 178.347 176.600 -0.152 0.000 0.988 382 E CA 1.026 57.338 56.400 -0.147 0.000 0.804 382 E CB -0.013 29.612 29.700 -0.125 0.000 0.745 382 E HN 0.074 nan 8.360 nan 0.000 0.458 383 K N -0.097 120.175 120.400 -0.213 0.000 2.097 383 K HA -0.134 4.187 4.320 0.002 0.000 0.205 383 K C 2.037 178.567 176.600 -0.117 0.000 1.050 383 K CA 1.182 57.370 56.287 -0.165 0.000 0.938 383 K CB -0.037 32.344 32.500 -0.199 0.000 0.718 383 K HN 0.052 nan 8.250 nan 0.000 0.442 384 M N 1.057 120.546 119.600 -0.184 0.000 2.175 384 M HA -0.038 4.443 4.480 0.002 0.000 0.264 384 M C 1.588 177.860 176.300 -0.047 0.000 1.063 384 M CA 1.430 56.699 55.300 -0.053 0.000 1.119 384 M CB -0.049 32.517 32.600 -0.055 0.000 1.377 384 M HN 0.191 nan 8.290 nan 0.000 0.415 385 I N -0.307 120.215 120.570 -0.081 0.000 2.226 385 I HA -0.268 3.904 4.170 0.002 0.000 0.245 385 I C 2.397 178.484 176.117 -0.050 0.000 1.100 385 I CA 1.163 62.421 61.300 -0.070 0.000 1.374 385 I CB -0.773 37.172 38.000 -0.092 0.000 1.057 385 I HN 0.375 nan 8.210 nan 0.000 0.413 386 A N 1.029 123.819 122.820 -0.051 0.000 1.858 386 A HA -0.172 4.149 4.320 0.002 0.000 0.216 386 A C 2.293 179.877 177.584 0.001 0.000 1.190 386 A CA 1.430 53.448 52.037 -0.032 0.000 0.617 386 A CB -0.997 17.981 19.000 -0.036 0.000 0.827 386 A HN 0.367 nan 8.150 nan 0.000 0.443 387 L N -0.444 120.787 121.223 0.013 0.000 2.129 387 L HA -0.250 4.091 4.340 0.002 0.000 0.212 387 L C 2.104 179.009 176.870 0.059 0.000 1.087 387 L CA 1.535 56.401 54.840 0.043 0.000 0.757 387 L CB -0.673 41.419 42.059 0.054 0.000 0.896 387 L HN 0.343 nan 8.230 nan 0.000 0.434 388 D N -0.044 120.376 120.400 0.035 0.000 2.084 388 D HA -0.128 4.514 4.640 0.002 0.000 0.196 388 D C 2.266 178.621 176.300 0.092 0.000 0.985 388 D CA 1.502 55.532 54.000 0.048 0.000 0.826 388 D CB -0.144 40.666 40.800 0.017 0.000 0.978 388 D HN 0.281 nan 8.370 nan 0.000 0.456 389 A N 0.669 123.516 122.820 0.044 0.000 1.908 389 A HA -0.167 4.154 4.320 0.002 0.000 0.218 389 A C 2.381 179.994 177.584 0.048 0.000 1.181 389 A CA 1.079 53.136 52.037 0.034 0.000 0.627 389 A CB -0.811 18.184 19.000 -0.007 0.000 0.818 389 A HN 0.204 nan 8.150 nan 0.000 0.445 390 I N -1.272 119.329 120.570 0.052 0.000 2.099 390 I HA -0.317 3.855 4.170 0.002 0.000 0.239 390 I C 2.643 178.804 176.117 0.073 0.000 1.066 390 I CA 1.829 63.160 61.300 0.050 0.000 1.324 390 I CB -0.654 37.376 38.000 0.049 0.000 1.037 390 I HN 0.579 nan 8.210 nan 0.000 0.401 391 H N 1.853 120.932 119.070 0.015 0.000 2.289 391 H HA -0.218 4.339 4.556 0.002 0.000 0.294 391 H C 2.225 177.567 175.328 0.022 0.000 1.095 391 H CA 2.029 58.090 56.048 0.022 0.000 1.256 391 H CB -0.316 29.463 29.762 0.028 0.000 1.359 391 H HN 0.279 nan 8.280 nan 0.000 0.487 392 L N 0.211 121.514 121.223 0.133 0.000 2.265 392 L HA -0.091 4.250 4.340 0.002 0.000 0.215 392 L C 2.942 179.806 176.870 -0.010 0.000 1.117 392 L CA 0.777 55.653 54.840 0.060 0.000 0.782 392 L CB -0.709 41.422 42.059 0.121 0.000 0.914 392 L HN 0.382 nan 8.230 nan 0.000 0.441 393 G N 0.027 108.822 108.800 -0.008 0.000 2.470 393 G HA2 -0.240 3.721 3.960 0.002 0.000 0.220 393 G HA3 -0.240 3.721 3.960 0.002 0.000 0.220 393 G C 1.313 176.191 174.900 -0.036 0.000 1.121 393 G CA 0.414 45.505 45.100 -0.015 0.000 0.766 393 G HN 0.402 nan 8.290 nan 0.000 0.553 394 N N 0.170 118.822 118.700 -0.079 0.000 2.494 394 N HA -0.003 4.739 4.740 0.002 0.000 0.182 394 N C 0.691 176.157 175.510 -0.074 0.000 1.076 394 N CA 0.096 53.095 53.050 -0.085 0.000 0.908 394 N CB 0.451 38.861 38.487 -0.129 0.000 0.967 394 N HN 0.126 nan 8.380 nan 0.000 0.449 395 V N 2.212 122.085 119.914 -0.069 0.000 2.811 395 V HA 0.034 4.155 4.120 0.002 0.000 0.302 395 V C 0.496 176.580 176.094 -0.016 0.000 1.063 395 V CA -0.084 62.191 62.300 -0.041 0.000 1.088 395 V CB 1.002 32.813 31.823 -0.020 0.000 0.982 395 V HN 0.012 nan 8.190 nan 0.000 0.485 396 K N 3.797 124.193 120.400 -0.007 0.000 2.334 396 K HA 0.631 4.952 4.320 0.002 0.000 0.265 396 K C 0.077 176.683 176.600 0.010 0.000 1.039 396 K CA -0.101 56.187 56.287 0.002 0.000 0.920 396 K CB 1.326 33.827 32.500 0.001 0.000 1.160 396 K HN 0.752 nan 8.250 nan 0.000 0.451 397 A N 0.000 122.829 122.820 0.014 0.000 2.254 397 A HA 0.000 4.321 4.320 0.002 0.000 0.244 397 A CA 0.000 52.049 52.037 0.021 0.000 0.836 397 A CB 0.000 19.015 19.000 0.025 0.000 0.831 397 A HN 0.000 nan 8.150 nan 0.000 0.486