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 1x3m_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 0.006 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 0.596 nan 4.420 nan 0.000 0.272 5 P C -0.285 177.012 177.300 -0.005 0.000 1.223 5 P CA 0.361 63.461 63.100 0.000 0.000 0.784 5 P CB 2.470 34.170 31.700 -0.001 0.000 0.923 6 V N -0.581 119.326 119.914 -0.012 0.000 3.102 6 V HA 0.666 4.787 4.120 0.002 0.000 0.312 6 V C -0.725 175.344 176.094 -0.041 0.000 1.135 6 V CA -0.964 61.324 62.300 -0.020 0.000 1.022 6 V CB 2.009 33.824 31.823 -0.013 0.000 1.056 6 V HN 0.273 nan 8.190 nan 0.000 0.436 7 V N 3.158 123.043 119.914 -0.048 0.000 2.448 7 V HA 0.507 4.629 4.120 0.002 0.000 0.295 7 V C -0.387 175.650 176.094 -0.095 0.000 1.025 7 V CA -0.452 61.802 62.300 -0.076 0.000 0.859 7 V CB 1.354 33.139 31.823 -0.063 0.000 0.988 7 V HN 0.916 nan 8.190 nan 0.000 0.431 8 L N 7.155 128.283 121.223 -0.158 0.000 2.264 8 L HA 0.648 4.989 4.340 0.002 0.000 0.289 8 L C -0.424 176.331 176.870 -0.192 0.000 1.044 8 L CA 0.291 55.025 54.840 -0.178 0.000 0.807 8 L CB 1.388 43.247 42.059 -0.333 0.000 1.192 8 L HN 0.432 nan 8.230 nan 0.000 0.425 9 V N 6.969 126.814 119.914 -0.115 0.000 2.459 9 V HA 0.536 4.657 4.120 0.002 0.000 0.295 9 V C 0.127 176.162 176.094 -0.099 0.000 1.029 9 V CA -0.417 61.802 62.300 -0.136 0.000 0.874 9 V CB 1.540 33.306 31.823 -0.094 0.000 0.985 9 V HN 0.671 nan 8.190 nan 0.000 0.438 10 I N 3.947 124.407 120.570 -0.184 0.000 2.689 10 I HA 0.542 4.713 4.170 0.002 0.000 0.299 10 I C -0.625 175.453 176.117 -0.065 0.000 1.059 10 I CA -0.622 60.615 61.300 -0.105 0.000 1.055 10 I CB 2.393 40.279 38.000 -0.189 0.000 1.243 10 I HN 0.549 nan 8.210 nan 0.000 0.425 11 N N 4.232 122.932 118.700 0.001 0.000 2.581 11 N HA 0.299 5.041 4.740 0.002 0.000 0.279 11 N C -1.597 173.936 175.510 0.038 0.000 1.124 11 N CA -0.293 52.755 53.050 -0.003 0.000 0.833 11 N CB 1.223 39.697 38.487 -0.023 0.000 1.338 11 N HN 0.517 nan 8.380 nan 0.000 0.533 12 C N 2.389 121.713 119.300 0.040 0.000 2.303 12 C HA 0.803 5.264 4.460 0.002 0.000 0.341 12 C C 1.384 176.417 174.990 0.072 0.000 1.244 12 C CA -0.342 58.723 59.018 0.078 0.000 1.765 12 C CB -0.424 27.313 27.740 -0.004 0.000 2.379 12 C HN 0.710 nan 8.230 nan 0.000 0.530 13 G N 1.943 110.828 108.800 0.141 0.000 2.568 13 G HA2 0.411 4.373 3.960 0.002 0.000 0.293 13 G HA3 0.411 4.373 3.960 0.002 0.000 0.293 13 G C 0.979 176.016 174.900 0.229 0.000 1.347 13 G CA 0.287 45.476 45.100 0.147 0.000 1.039 13 G HN 0.748 nan 8.290 nan 0.000 0.523 14 S N -1.445 114.384 115.700 0.215 0.000 2.423 14 S HA -0.083 4.388 4.470 0.002 0.000 0.231 14 S C 1.595 176.318 174.600 0.203 0.000 1.014 14 S CA 1.559 59.885 58.200 0.210 0.000 0.965 14 S CB -0.107 63.170 63.200 0.130 0.000 0.785 14 S HN 1.173 nan 8.310 nan 0.000 0.495 15 S N -0.131 115.648 115.700 0.131 0.000 3.009 15 S HA 0.483 4.954 4.470 0.002 0.000 0.254 15 S C 0.023 174.609 174.600 -0.024 0.000 1.004 15 S CA -0.017 58.199 58.200 0.027 0.000 1.119 15 S CB 0.104 63.308 63.200 0.006 0.000 1.075 15 S HN 0.761 nan 8.310 nan 0.000 0.618 16 S N 0.687 116.416 115.700 0.048 0.000 2.588 16 S HA 0.779 5.250 4.470 0.002 0.000 0.269 16 S C -1.429 173.232 174.600 0.102 0.000 1.157 16 S CA -0.974 57.234 58.200 0.012 0.000 0.824 16 S CB 0.914 64.111 63.200 -0.005 0.000 1.126 16 S HN 0.322 nan 8.310 nan 0.000 0.464 17 I N 1.203 121.820 120.570 0.078 0.000 2.542 17 I HA 0.338 4.509 4.170 0.002 0.000 0.278 17 I C -0.642 175.559 176.117 0.141 0.000 1.069 17 I CA -0.517 60.865 61.300 0.136 0.000 1.100 17 I CB 1.731 39.831 38.000 0.167 0.000 1.204 17 I HN 0.528 nan 8.210 nan 0.000 0.470 18 K N 6.167 126.624 120.400 0.096 0.000 2.174 18 K HA 0.667 4.989 4.320 0.002 0.000 0.275 18 K C -0.857 175.818 176.600 0.125 0.000 1.015 18 K CA -0.388 55.929 56.287 0.051 0.000 0.933 18 K CB 1.479 33.970 32.500 -0.015 0.000 1.025 18 K HN 0.450 nan 8.250 nan 0.000 0.463 19 F N -1.965 117.964 119.950 -0.036 0.000 2.631 19 F HA 0.636 5.164 4.527 0.002 0.000 0.308 19 F C -1.131 174.636 175.800 -0.056 0.000 1.097 19 F CA -0.763 57.203 58.000 -0.056 0.000 0.952 19 F CB 1.772 40.742 39.000 -0.049 0.000 1.307 19 F HN 0.284 nan 8.300 nan 0.000 0.450 20 S N 1.170 116.924 115.700 0.090 0.000 2.541 20 S HA 0.722 5.194 4.470 0.002 0.000 0.271 20 S C -1.631 173.023 174.600 0.090 0.000 1.133 20 S CA -0.803 57.390 58.200 -0.012 0.000 0.876 20 S CB 2.085 65.237 63.200 -0.080 0.000 1.105 20 S HN 0.654 nan 8.310 nan 0.000 0.470 21 V N 3.632 123.589 119.914 0.071 0.000 2.350 21 V HA 0.462 4.583 4.120 0.002 0.000 0.285 21 V C -0.625 175.472 176.094 0.004 0.000 1.014 21 V CA -0.533 61.795 62.300 0.047 0.000 0.831 21 V CB 0.818 32.687 31.823 0.078 0.000 1.000 21 V HN 0.680 nan 8.190 nan 0.000 0.433 22 L N 2.885 124.098 121.223 -0.017 0.000 2.322 22 L HA 0.587 4.929 4.340 0.002 0.000 0.279 22 L C -0.141 176.720 176.870 -0.016 0.000 1.036 22 L CA -0.658 54.169 54.840 -0.022 0.000 0.807 22 L CB 1.838 43.877 42.059 -0.033 0.000 1.226 22 L HN 0.526 nan 8.230 nan 0.000 0.433 23 D N 1.120 121.514 120.400 -0.010 0.000 2.348 23 D HA 0.114 4.755 4.640 0.002 0.000 0.253 23 D C 0.853 177.150 176.300 -0.004 0.000 1.161 23 D CA -0.240 53.757 54.000 -0.005 0.000 0.876 23 D CB 1.773 42.572 40.800 -0.002 0.000 1.160 23 D HN 0.251 nan 8.370 nan 0.000 0.459 24 V N 4.309 124.220 119.914 -0.004 0.000 2.392 24 V HA -0.247 3.875 4.120 0.002 0.000 0.249 24 V C 2.273 178.371 176.094 0.006 0.000 1.059 24 V CA 2.196 64.496 62.300 -0.000 0.000 1.051 24 V CB -0.854 30.969 31.823 -0.000 0.000 0.658 24 V HN 0.746 nan 8.190 nan 0.000 0.455 25 A N 0.487 123.311 122.820 0.006 0.000 1.873 25 A HA -0.187 4.135 4.320 0.002 0.000 0.215 25 A C 2.352 179.942 177.584 0.010 0.000 1.186 25 A CA 2.488 54.530 52.037 0.008 0.000 0.616 25 A CB -0.634 18.370 19.000 0.007 0.000 0.823 25 A HN 0.628 nan 8.150 nan 0.000 0.442 26 T N -7.370 107.188 114.554 0.007 0.000 3.044 26 T HA 0.203 4.554 4.350 0.002 0.000 0.260 26 T C 0.634 175.339 174.700 0.008 0.000 1.019 26 T CA 0.654 62.759 62.100 0.009 0.000 0.921 26 T CB -0.634 68.237 68.868 0.005 0.000 1.053 26 T HN 0.784 nan 8.240 nan 0.000 0.533 27 C N 2.165 121.468 119.300 0.004 0.000 4.326 27 C HA -0.131 4.330 4.460 0.002 0.000 0.284 27 C C 0.263 175.247 174.990 -0.011 0.000 1.419 27 C CA 0.345 59.362 59.018 -0.001 0.000 1.920 27 C CB -2.523 25.224 27.740 0.011 0.000 1.306 27 C HN 0.659 nan 8.230 nan 0.000 0.786 28 D N -0.115 120.279 120.400 -0.010 0.000 2.313 28 D HA 0.401 5.042 4.640 0.002 0.000 0.247 28 D C 0.248 176.536 176.300 -0.021 0.000 1.094 28 D CA 0.055 54.046 54.000 -0.015 0.000 0.925 28 D CB 1.241 42.035 40.800 -0.010 0.000 1.188 28 D HN 0.178 nan 8.370 nan 0.000 0.430 29 V N 2.783 122.680 119.914 -0.029 0.000 2.488 29 V HA 0.060 4.181 4.120 0.002 0.000 0.277 29 V C 1.336 177.417 176.094 -0.021 0.000 1.046 29 V CA 0.005 62.285 62.300 -0.033 0.000 0.986 29 V CB 1.091 32.883 31.823 -0.052 0.000 0.989 29 V HN 0.422 nan 8.190 nan 0.000 0.475 30 L N 4.203 125.421 121.223 -0.009 0.000 2.515 30 L HA 0.442 4.783 4.340 0.002 0.000 0.223 30 L C 0.453 177.329 176.870 0.010 0.000 1.079 30 L CA 0.561 55.402 54.840 0.002 0.000 0.857 30 L CB 0.301 42.367 42.059 0.012 0.000 1.050 30 L HN 0.608 nan 8.230 nan 0.000 0.476 31 M N -0.409 119.197 119.600 0.010 0.000 2.490 31 M HA 0.631 5.112 4.480 0.002 0.000 0.286 31 M C -2.268 173.995 176.300 -0.061 0.000 1.185 31 M CA -0.427 54.884 55.300 0.018 0.000 0.912 31 M CB 2.538 35.205 32.600 0.112 0.000 1.744 31 M HN -0.132 nan 8.290 nan 0.000 0.494 32 A N 1.771 124.471 122.820 -0.200 0.000 2.606 32 A HA 1.025 5.347 4.320 0.002 0.000 0.293 32 A C -0.880 176.255 177.584 -0.748 0.000 1.082 32 A CA 0.042 51.779 52.037 -0.499 0.000 0.685 32 A CB 1.899 20.719 19.000 -0.299 0.000 1.284 32 A HN 1.261 nan 8.150 nan 0.000 0.408 33 G N -0.902 107.153 108.800 -1.243 0.000 2.561 33 G HA2 0.676 4.638 3.960 0.002 0.000 0.310 33 G HA3 0.676 4.638 3.960 0.002 0.000 0.310 33 G C -1.705 172.923 174.900 -0.453 0.000 1.292 33 G CA 0.183 44.806 45.100 -0.794 0.000 0.811 33 G HN 1.806 nan 8.290 nan 0.000 0.482 34 I N -0.703 119.838 120.570 -0.048 0.000 2.750 34 I HA 0.566 4.738 4.170 0.002 0.000 0.284 34 I C -1.055 175.100 176.117 0.063 0.000 1.498 34 I CA -0.824 60.498 61.300 0.037 0.000 1.078 34 I CB 1.458 39.448 38.000 -0.017 0.000 1.423 34 I HN 1.020 nan 8.210 nan 0.000 0.423 35 A N 6.388 129.234 122.820 0.044 0.000 2.341 35 A HA 0.527 4.848 4.320 0.002 0.000 0.326 35 A C -0.661 176.779 177.584 -0.240 0.000 1.402 35 A CA -0.399 51.589 52.037 -0.082 0.000 0.957 35 A CB 0.318 19.305 19.000 -0.022 0.000 1.151 35 A HN 0.737 nan 8.150 nan 0.000 0.533 36 D N 1.595 121.665 120.400 -0.549 0.000 2.440 36 D HA 0.521 5.163 4.640 0.002 0.000 0.258 36 D C 1.073 176.959 176.300 -0.689 0.000 1.092 36 D CA 0.935 54.583 54.000 -0.587 0.000 1.016 36 D CB 1.544 42.008 40.800 -0.560 0.000 1.141 36 D HN 1.040 nan 8.370 nan 0.000 0.552 37 G N 1.444 110.017 108.800 -0.377 0.000 2.246 37 G HA2 -0.211 3.750 3.960 0.002 0.000 0.273 37 G HA3 -0.211 3.750 3.960 0.002 0.000 0.273 37 G C 0.462 175.239 174.900 -0.205 0.000 1.055 37 G CA 0.093 45.056 45.100 -0.228 0.000 0.851 37 G HN 0.268 nan 8.290 nan 0.000 0.500 38 M N -0.114 119.350 119.600 -0.227 0.000 2.245 38 M HA 0.352 4.833 4.480 0.002 0.000 0.344 38 M C 1.615 177.784 176.300 -0.218 0.000 1.170 38 M CA 1.314 56.442 55.300 -0.286 0.000 1.135 38 M CB -0.957 31.379 32.600 -0.440 0.000 1.574 38 M HN 1.595 nan 8.290 nan 0.000 0.452 39 N N -0.463 118.104 118.700 -0.221 0.000 2.863 39 N HA -0.170 4.571 4.740 0.002 0.000 0.245 39 N C 0.395 175.862 175.510 -0.071 0.000 1.001 39 N CA 1.683 54.657 53.050 -0.126 0.000 0.901 39 N CB -2.485 35.949 38.487 -0.089 0.000 1.124 39 N HN 1.143 nan 8.380 nan 0.000 0.582 40 T N -2.687 111.823 114.554 -0.073 0.000 2.943 40 T HA 0.815 5.166 4.350 0.002 0.000 0.284 40 T C 1.370 176.057 174.700 -0.022 0.000 1.015 40 T CA 1.264 63.343 62.100 -0.036 0.000 1.042 40 T CB 0.425 69.276 68.868 -0.028 0.000 1.055 40 T HN 1.498 nan 8.240 nan 0.000 0.500 41 E N -0.028 120.169 120.200 -0.004 0.000 2.401 41 E HA 0.192 4.543 4.350 0.002 0.000 0.199 41 E C 0.835 177.446 176.600 0.018 0.000 1.023 41 E CA 1.249 57.652 56.400 0.005 0.000 0.859 41 E CB -1.198 28.507 29.700 0.009 0.000 0.780 41 E HN 1.213 nan 8.360 nan 0.000 0.523 42 N N -0.551 118.167 118.700 0.030 0.000 2.648 42 N HA 0.672 5.413 4.740 0.002 0.000 0.261 42 N C -0.440 175.127 175.510 0.095 0.000 1.138 42 N CA 0.100 53.194 53.050 0.072 0.000 0.804 42 N CB 1.139 39.681 38.487 0.092 0.000 1.237 42 N HN 0.744 nan 8.380 nan 0.000 0.532 43 A N 0.992 123.842 122.820 0.051 0.000 2.320 43 A HA 1.028 5.349 4.320 0.002 0.000 0.334 43 A C -0.494 177.132 177.584 0.070 0.000 1.147 43 A CA -0.643 51.364 52.037 -0.049 0.000 0.820 43 A CB 0.431 19.358 19.000 -0.121 0.000 1.218 43 A HN 1.469 nan 8.150 nan 0.000 0.482 44 F N -0.633 119.315 119.950 -0.003 0.000 2.643 44 F HA 0.765 5.293 4.527 0.002 0.000 0.314 44 F C -1.258 174.557 175.800 0.025 0.000 1.096 44 F CA -1.333 56.672 58.000 0.009 0.000 0.953 44 F CB 1.734 40.739 39.000 0.008 0.000 1.345 44 F HN 0.510 nan 8.300 nan 0.000 0.468 45 L N 2.860 124.249 121.223 0.276 0.000 2.372 45 L HA 0.661 5.002 4.340 0.002 0.000 0.273 45 L C -1.000 176.015 176.870 0.242 0.000 0.989 45 L CA -0.447 54.514 54.840 0.202 0.000 0.841 45 L CB 1.522 43.666 42.059 0.142 0.000 1.225 45 L HN 0.939 nan 8.230 nan 0.000 0.414 46 S N 5.526 121.372 115.700 0.243 0.000 2.474 46 S HA 0.610 5.082 4.470 0.002 0.000 0.321 46 S C -0.556 174.106 174.600 0.103 0.000 1.080 46 S CA -0.664 57.636 58.200 0.168 0.000 1.106 46 S CB 1.062 64.365 63.200 0.172 0.000 0.984 46 S HN 0.555 nan 8.310 nan 0.000 0.464 47 I N 3.779 124.403 120.570 0.090 0.000 2.328 47 I HA 0.336 4.507 4.170 0.002 0.000 0.287 47 I C 0.122 176.246 176.117 0.012 0.000 1.012 47 I CA -0.588 60.747 61.300 0.058 0.000 1.195 47 I CB 0.531 38.612 38.000 0.135 0.000 1.350 47 I HN 0.757 nan 8.210 nan 0.000 0.464 48 N N 5.016 123.693 118.700 -0.038 0.000 2.815 48 N HA -0.223 4.519 4.740 0.002 0.000 0.247 48 N C 0.928 176.427 175.510 -0.018 0.000 1.030 48 N CA 1.358 54.386 53.050 -0.036 0.000 0.881 48 N CB -0.967 37.507 38.487 -0.022 0.000 1.134 48 N HN 1.103 nan 8.380 nan 0.000 0.582 49 G N -0.826 107.971 108.800 -0.005 0.000 2.278 49 G HA2 -0.238 3.724 3.960 0.002 0.000 0.210 49 G HA3 -0.238 3.724 3.960 0.002 0.000 0.210 49 G C -0.348 174.554 174.900 0.005 0.000 1.000 49 G CA 0.127 45.226 45.100 -0.002 0.000 0.635 49 G HN 0.391 nan 8.290 nan 0.000 0.495 50 D N 2.247 122.655 120.400 0.013 0.000 2.571 50 D HA 0.447 5.088 4.640 0.002 0.000 0.231 50 D C 1.146 177.457 176.300 0.018 0.000 1.133 50 D CA 1.173 55.183 54.000 0.017 0.000 0.862 50 D CB 0.384 41.203 40.800 0.031 0.000 1.179 50 D HN 0.985 nan 8.370 nan 0.000 0.474 51 K N 2.843 123.246 120.400 0.005 0.000 2.476 51 K HA 0.012 4.333 4.320 0.002 0.000 0.273 51 K C -2.212 174.394 176.600 0.010 0.000 1.056 51 K CA -0.513 55.770 56.287 -0.007 0.000 1.150 51 K CB -1.283 31.211 32.500 -0.009 0.000 0.838 51 K HN 0.316 nan 8.250 nan 0.000 0.486 52 P HA 0.135 nan 4.420 nan 0.000 0.260 52 P C 0.433 177.772 177.300 0.065 0.000 1.185 52 P CA 0.400 63.524 63.100 0.039 0.000 0.763 52 P CB 0.113 31.726 31.700 -0.144 0.000 0.776 53 I N 1.302 121.942 120.570 0.117 0.000 3.138 53 I HA 0.404 4.575 4.170 0.002 0.000 0.288 53 I C 1.101 177.290 176.117 0.119 0.000 1.148 53 I CA -0.223 61.133 61.300 0.094 0.000 1.315 53 I CB -0.760 37.293 38.000 0.087 0.000 1.426 53 I HN 0.504 nan 8.210 nan 0.000 0.615 54 N N 1.997 120.746 118.700 0.081 0.000 2.645 54 N HA 0.639 5.380 4.740 0.002 0.000 0.233 54 N C -0.030 175.520 175.510 0.067 0.000 1.058 54 N CA 0.277 53.375 53.050 0.080 0.000 0.942 54 N CB 0.744 39.260 38.487 0.049 0.000 1.210 54 N HN 2.130 nan 8.380 nan 0.000 0.512 55 L N 0.045 121.316 121.223 0.080 0.000 2.791 55 L HA 0.851 5.192 4.340 0.002 0.000 0.239 55 L C 1.471 178.352 176.870 0.018 0.000 1.203 55 L CA 0.145 55.007 54.840 0.036 0.000 1.002 55 L CB -1.415 40.654 42.059 0.016 0.000 1.295 55 L HN 1.050 nan 8.230 nan 0.000 0.504 56 A N -0.892 121.951 122.820 0.037 0.000 2.584 56 A HA 0.400 4.721 4.320 0.002 0.000 0.239 56 A C 1.292 178.879 177.584 0.004 0.000 1.043 56 A CA 1.365 53.417 52.037 0.026 0.000 0.756 56 A CB -1.552 17.468 19.000 0.034 0.000 0.963 56 A HN 2.473 nan 8.150 nan 0.000 0.511 57 H N -1.147 117.918 119.070 -0.008 0.000 2.794 57 H HA 0.258 4.816 4.556 0.002 0.000 0.334 57 H C 0.358 175.673 175.328 -0.022 0.000 1.154 57 H CA 1.388 57.427 56.048 -0.015 0.000 1.129 57 H CB -1.960 27.799 29.762 -0.005 0.000 1.600 57 H HN 2.668 nan 8.280 nan 0.000 0.410 58 S N 1.019 116.694 115.700 -0.042 0.000 2.548 58 S HA 0.692 5.163 4.470 0.002 0.000 0.276 58 S C 0.230 174.782 174.600 -0.081 0.000 1.129 58 S CA -0.347 57.827 58.200 -0.044 0.000 0.931 58 S CB 0.988 64.166 63.200 -0.037 0.000 1.068 58 S HN 1.519 nan 8.310 nan 0.000 0.480 59 N N -0.101 118.569 118.700 -0.049 0.000 2.405 59 N HA 0.397 5.139 4.740 0.002 0.000 0.269 59 N C 0.417 175.896 175.510 -0.053 0.000 1.249 59 N CA -0.450 52.567 53.050 -0.056 0.000 0.974 59 N CB -0.187 38.324 38.487 0.041 0.000 1.204 59 N HN 0.551 nan 8.380 nan 0.000 0.565 60 Y N -1.506 118.802 120.300 0.012 0.000 2.193 60 Y HA -0.224 4.327 4.550 0.002 0.000 0.285 60 Y C 2.368 178.280 175.900 0.020 0.000 1.166 60 Y CA 1.871 59.979 58.100 0.015 0.000 1.181 60 Y CB -0.171 38.300 38.460 0.017 0.000 0.976 60 Y HN 0.738 nan 8.280 nan 0.000 0.520 61 E N -0.014 120.292 120.200 0.176 0.000 2.107 61 E HA -0.184 4.168 4.350 0.002 0.000 0.191 61 E C 1.498 178.144 176.600 0.078 0.000 0.982 61 E CA 1.180 57.655 56.400 0.125 0.000 0.809 61 E CB 0.030 29.812 29.700 0.136 0.000 0.756 61 E HN 0.454 nan 8.360 nan 0.000 0.459 62 D N 0.341 120.772 120.400 0.051 0.000 2.117 62 D HA -0.131 4.510 4.640 0.002 0.000 0.198 62 D C 1.872 178.179 176.300 0.011 0.000 0.982 62 D CA 1.152 55.165 54.000 0.022 0.000 0.828 62 D CB -0.182 40.623 40.800 0.008 0.000 0.967 62 D HN 0.249 nan 8.370 nan 0.000 0.464 63 A N 1.439 124.261 122.820 0.004 0.000 1.892 63 A HA -0.159 4.162 4.320 0.002 0.000 0.218 63 A C 2.635 180.223 177.584 0.008 0.000 1.188 63 A CA 2.553 54.587 52.037 -0.005 0.000 0.631 63 A CB -1.205 17.777 19.000 -0.031 0.000 0.822 63 A HN 0.292 nan 8.150 nan 0.000 0.447 64 L N -1.196 120.047 121.223 0.034 0.000 2.291 64 L HA 0.215 4.556 4.340 0.002 0.000 0.214 64 L C 2.812 179.691 176.870 0.015 0.000 1.120 64 L CA 2.586 57.442 54.840 0.027 0.000 0.799 64 L CB -2.344 39.767 42.059 0.088 0.000 0.925 64 L HN 0.720 nan 8.230 nan 0.000 0.446 65 K N -0.304 120.102 120.400 0.011 0.000 2.155 65 K HA 0.342 4.663 4.320 0.002 0.000 0.203 65 K C 2.495 179.080 176.600 -0.025 0.000 1.052 65 K CA 1.696 57.973 56.287 -0.016 0.000 0.948 65 K CB -1.078 31.416 32.500 -0.011 0.000 0.728 65 K HN 1.003 nan 8.250 nan 0.000 0.448 66 A N 0.932 123.742 122.820 -0.016 0.000 1.897 66 A HA 0.086 4.408 4.320 0.002 0.000 0.215 66 A C 2.392 179.958 177.584 -0.030 0.000 1.181 66 A CA 1.385 53.415 52.037 -0.011 0.000 0.620 66 A CB -0.259 18.744 19.000 0.006 0.000 0.821 66 A HN 0.458 nan 8.150 nan 0.000 0.443 67 I N -0.152 120.373 120.570 -0.076 0.000 2.286 67 I HA -0.255 3.916 4.170 0.002 0.000 0.248 67 I C 2.889 178.912 176.117 -0.157 0.000 1.115 67 I CA 0.955 62.129 61.300 -0.210 0.000 1.392 67 I CB -0.285 37.432 38.000 -0.471 0.000 1.065 67 I HN 0.357 nan 8.210 nan 0.000 0.418 68 A N 0.692 123.480 122.820 -0.054 0.000 1.969 68 A HA -0.186 4.136 4.320 0.002 0.000 0.218 68 A C 2.563 180.145 177.584 -0.005 0.000 1.169 68 A CA 1.991 54.046 52.037 0.031 0.000 0.635 68 A CB -1.426 17.558 19.000 -0.027 0.000 0.810 68 A HN 0.437 nan 8.150 nan 0.000 0.445 69 F N -0.291 119.645 119.950 -0.023 0.000 2.259 69 F HA -0.004 4.524 4.527 0.002 0.000 0.298 69 F C 2.215 178.017 175.800 0.003 0.000 1.088 69 F CA 1.564 59.556 58.000 -0.014 0.000 1.358 69 F CB -0.603 38.389 39.000 -0.013 0.000 1.040 69 F HN 0.324 nan 8.300 nan 0.000 0.505 70 E N 0.288 120.491 120.200 0.005 0.000 2.274 70 E HA -0.058 4.294 4.350 0.002 0.000 0.194 70 E C 2.224 178.846 176.600 0.037 0.000 0.996 70 E CA 0.772 57.189 56.400 0.029 0.000 0.840 70 E CB -0.260 29.471 29.700 0.052 0.000 0.772 70 E HN 0.716 nan 8.360 nan 0.000 0.491 71 L N -0.172 121.066 121.223 0.024 0.000 2.249 71 L HA 0.031 4.372 4.340 0.002 0.000 0.207 71 L C 2.435 179.332 176.870 0.045 0.000 1.090 71 L CA 0.639 55.505 54.840 0.043 0.000 0.802 71 L CB -0.265 41.824 42.059 0.050 0.000 0.947 71 L HN 0.079 nan 8.230 nan 0.000 0.453 72 E N 1.641 121.862 120.200 0.035 0.000 2.112 72 E HA -0.171 4.180 4.350 0.002 0.000 0.190 72 E C 2.218 178.830 176.600 0.020 0.000 0.979 72 E CA 1.230 57.645 56.400 0.025 0.000 0.814 72 E CB 0.193 29.897 29.700 0.007 0.000 0.762 72 E HN 0.348 nan 8.360 nan 0.000 0.460 73 K N 1.207 121.619 120.400 0.020 0.000 2.574 73 K HA -0.017 4.304 4.320 0.002 0.000 0.193 73 K C 1.484 178.098 176.600 0.024 0.000 1.035 73 K CA 0.968 57.267 56.287 0.020 0.000 0.982 73 K CB -0.433 32.079 32.500 0.021 0.000 0.795 73 K HN 0.131 nan 8.250 nan 0.000 0.491 74 R N 0.083 120.601 120.500 0.029 0.000 2.629 74 R HA 0.115 4.456 4.340 0.002 0.000 0.408 74 R C -0.860 175.457 176.300 0.029 0.000 1.057 74 R CA -0.129 55.990 56.100 0.031 0.000 1.119 74 R CB 0.402 30.726 30.300 0.040 0.000 1.403 74 R HN 0.330 nan 8.270 nan 0.000 0.576 75 D N 1.238 121.654 120.400 0.027 0.000 2.737 75 D HA -0.218 4.424 4.640 0.002 0.000 0.233 75 D C 0.626 176.944 176.300 0.031 0.000 1.155 75 D CA 0.834 54.849 54.000 0.026 0.000 0.667 75 D CB -0.775 40.037 40.800 0.020 0.000 1.060 75 D HN 0.397 nan 8.370 nan 0.000 0.427 76 L N -0.670 120.576 121.223 0.038 0.000 2.408 76 L HA -0.036 4.305 4.340 0.002 0.000 0.215 76 L C 2.516 179.418 176.870 0.054 0.000 1.081 76 L CA 0.611 55.476 54.840 0.041 0.000 0.840 76 L CB -0.098 41.987 42.059 0.044 0.000 1.002 76 L HN -0.009 nan 8.230 nan 0.000 0.468 77 T N -0.270 114.328 114.554 0.073 0.000 2.624 77 T HA -0.263 4.088 4.350 0.002 0.000 0.268 77 T C 1.361 176.123 174.700 0.103 0.000 1.041 77 T CA 1.865 64.036 62.100 0.118 0.000 1.159 77 T CB -0.255 68.667 68.868 0.090 0.000 0.863 77 T HN 0.333 nan 8.240 nan 0.000 0.434 78 D N 0.952 121.390 120.400 0.063 0.000 2.350 78 D HA -0.029 4.612 4.640 0.002 0.000 0.216 78 D C 2.017 178.342 176.300 0.042 0.000 0.968 78 D CA 1.047 55.078 54.000 0.051 0.000 0.894 78 D CB -0.074 40.746 40.800 0.034 0.000 0.909 78 D HN 0.538 nan 8.370 nan 0.000 0.520 79 S N -0.583 115.139 115.700 0.037 0.000 2.540 79 S HA 0.092 4.563 4.470 0.002 0.000 0.218 79 S C 0.754 175.361 174.600 0.011 0.000 0.977 79 S CA -0.424 57.789 58.200 0.022 0.000 0.918 79 S CB 0.434 63.644 63.200 0.017 0.000 0.806 79 S HN -0.144 nan 8.310 nan 0.000 0.496 80 V N 2.886 122.810 119.914 0.016 0.000 2.390 80 V HA 0.405 4.526 4.120 0.002 0.000 0.260 80 V C 1.287 177.367 176.094 -0.023 0.000 1.043 80 V CA 0.428 62.711 62.300 -0.030 0.000 1.047 80 V CB -0.142 31.636 31.823 -0.074 0.000 1.066 80 V HN 0.586 nan 8.190 nan 0.000 0.481 81 A N 6.138 128.939 122.820 -0.031 0.000 2.169 81 A HA 0.557 4.878 4.320 0.002 0.000 0.210 81 A C 0.484 178.048 177.584 -0.033 0.000 1.168 81 A CA 0.438 52.464 52.037 -0.018 0.000 0.813 81 A CB 0.214 19.208 19.000 -0.010 0.000 0.861 81 A HN 0.627 nan 8.150 nan 0.000 0.481 82 L N -0.618 120.565 121.223 -0.067 0.000 2.518 82 L HA 0.552 4.893 4.340 0.002 0.000 0.257 82 L C -1.373 175.412 176.870 -0.141 0.000 0.980 82 L CA -0.443 54.350 54.840 -0.077 0.000 0.837 82 L CB 2.350 44.379 42.059 -0.051 0.000 1.410 82 L HN 0.045 nan 8.230 nan 0.000 0.410 83 I N 0.853 121.334 120.570 -0.149 0.000 2.498 83 I HA 0.576 4.748 4.170 0.002 0.000 0.290 83 I C -0.020 175.970 176.117 -0.211 0.000 1.032 83 I CA -0.517 60.637 61.300 -0.243 0.000 1.073 83 I CB 2.182 40.005 38.000 -0.295 0.000 1.251 83 I HN 0.660 nan 8.210 nan 0.000 0.426 84 G N 4.565 113.201 108.800 -0.274 0.000 2.417 84 G HA2 0.489 4.451 3.960 0.002 0.000 0.320 84 G HA3 0.489 4.451 3.960 0.002 0.000 0.320 84 G C -0.882 173.811 174.900 -0.344 0.000 1.204 84 G CA -0.310 44.659 45.100 -0.219 0.000 0.923 84 G HN 0.567 nan 8.290 nan 0.000 0.466 85 H N 1.627 120.601 119.070 -0.161 0.000 2.476 85 H HA 0.297 4.854 4.556 0.002 0.000 0.328 85 H C -0.115 175.071 175.328 -0.237 0.000 1.073 85 H CA -0.487 55.451 56.048 -0.183 0.000 1.229 85 H CB 2.303 31.943 29.762 -0.204 0.000 1.432 85 H HN 0.501 nan 8.280 nan 0.000 0.477 86 R N 3.933 124.372 120.500 -0.101 0.000 2.234 86 R HA 0.227 4.568 4.340 0.002 0.000 0.324 86 R C -0.766 175.428 176.300 -0.177 0.000 1.054 86 R CA -0.503 55.509 56.100 -0.147 0.000 0.912 86 R CB 0.155 30.393 30.300 -0.103 0.000 1.030 86 R HN 0.399 nan 8.270 nan 0.000 0.455 87 I N 4.559 124.957 120.570 -0.287 0.000 2.404 87 I HA 0.227 4.398 4.170 0.002 0.000 0.293 87 I C 1.109 177.184 176.117 -0.070 0.000 0.992 87 I CA -0.567 60.575 61.300 -0.264 0.000 1.149 87 I CB 1.040 38.679 38.000 -0.601 0.000 1.315 87 I HN 0.842 nan 8.210 nan 0.000 0.446 88 A N 5.442 128.264 122.820 0.004 0.000 1.873 88 A HA -0.107 4.215 4.320 0.002 0.000 0.215 88 A C 0.860 178.603 177.584 0.266 0.000 1.186 88 A CA 1.529 53.611 52.037 0.076 0.000 0.616 88 A CB -0.172 18.842 19.000 0.023 0.000 0.823 88 A HN 0.738 nan 8.150 nan 0.000 0.442 89 H N -2.010 117.179 119.070 0.200 0.000 2.689 89 H HA 0.475 5.033 4.556 0.002 0.000 0.346 89 H C 0.358 175.813 175.328 0.212 0.000 1.037 89 H CA 0.141 56.316 56.048 0.212 0.000 1.234 89 H CB 1.639 31.475 29.762 0.123 0.000 1.572 89 H HN 0.111 nan 8.280 nan 0.000 0.524 90 G N 2.092 111.111 108.800 0.364 0.000 3.192 90 G HA2 0.335 4.297 3.960 0.002 0.000 0.239 90 G HA3 0.335 4.297 3.960 0.002 0.000 0.239 90 G C 0.852 175.852 174.900 0.167 0.000 1.084 90 G CA 0.342 45.563 45.100 0.202 0.000 0.784 90 G HN 0.997 nan 8.290 nan 0.000 0.540 91 G N 1.255 110.157 108.800 0.170 0.000 2.594 91 G HA2 -0.329 3.633 3.960 0.002 0.000 0.297 91 G HA3 -0.329 3.633 3.960 0.002 0.000 0.297 91 G C 0.620 175.598 174.900 0.129 0.000 1.273 91 G CA 0.528 45.609 45.100 -0.031 0.000 0.974 91 G HN 0.393 nan 8.290 nan 0.000 0.552 92 E N 0.205 120.461 120.200 0.094 0.000 2.481 92 E HA 0.306 4.658 4.350 0.002 0.000 0.198 92 E C 2.442 178.961 176.600 -0.136 0.000 1.027 92 E CA -0.084 56.328 56.400 0.020 0.000 0.900 92 E CB 0.217 29.921 29.700 0.006 0.000 0.993 92 E HN 0.439 nan 8.360 nan 0.000 0.482 93 L N -0.201 120.861 121.223 -0.268 0.000 2.270 93 L HA 0.096 4.437 4.340 0.002 0.000 0.210 93 L C 0.307 176.665 176.870 -0.852 0.000 1.104 93 L CA 0.645 55.129 54.840 -0.593 0.000 0.804 93 L CB 0.052 41.617 42.059 -0.823 0.000 0.937 93 L HN 0.039 nan 8.230 nan 0.000 0.450 94 F N -0.380 119.371 119.950 -0.332 0.000 2.426 94 F HA 0.222 4.750 4.527 0.002 0.000 0.348 94 F C 1.104 176.763 175.800 -0.235 0.000 1.124 94 F CA -0.678 57.066 58.000 -0.425 0.000 1.008 94 F CB 1.443 39.754 39.000 -1.148 0.000 1.139 94 F HN -0.202 nan 8.300 nan 0.000 0.452 95 T N -1.357 113.214 114.554 0.028 0.000 3.023 95 T HA 0.252 4.604 4.350 0.002 0.000 0.253 95 T C 0.028 174.794 174.700 0.110 0.000 1.038 95 T CA -0.045 62.084 62.100 0.049 0.000 0.962 95 T CB -0.073 68.806 68.868 0.018 0.000 1.018 95 T HN 0.674 nan 8.240 nan 0.000 0.521 96 Q N -0.221 119.675 119.800 0.160 0.000 2.630 96 Q HA 0.623 4.964 4.340 0.002 0.000 0.295 96 Q C -1.486 174.677 176.000 0.272 0.000 0.944 96 Q CA -1.065 54.852 55.803 0.189 0.000 0.766 96 Q CB 0.930 29.754 28.738 0.142 0.000 1.471 96 Q HN -0.031 nan 8.270 nan 0.000 0.416 97 S N 0.501 116.340 115.700 0.232 0.000 2.572 97 S HA 0.478 4.950 4.470 0.002 0.000 0.279 97 S C 0.021 174.753 174.600 0.220 0.000 1.341 97 S CA -0.283 58.053 58.200 0.226 0.000 1.043 97 S CB 0.757 64.032 63.200 0.124 0.000 0.887 97 S HN 0.605 nan 8.310 nan 0.000 0.516 98 V N 0.377 120.421 119.914 0.216 0.000 3.078 98 V HA 0.623 4.745 4.120 0.002 0.000 0.311 98 V C -0.518 175.646 176.094 0.117 0.000 1.138 98 V CA -1.228 61.186 62.300 0.191 0.000 1.007 98 V CB 1.342 33.332 31.823 0.278 0.000 1.045 98 V HN 0.770 nan 8.190 nan 0.000 0.432 99 I N 2.519 123.150 120.570 0.102 0.000 2.496 99 I HA 0.288 4.459 4.170 0.002 0.000 0.285 99 I C 0.095 176.253 176.117 0.068 0.000 1.080 99 I CA -0.056 61.284 61.300 0.067 0.000 1.404 99 I CB 0.950 38.983 38.000 0.055 0.000 1.403 99 I HN 0.503 nan 8.210 nan 0.000 0.539 100 I N 6.490 127.085 120.570 0.041 0.000 2.471 100 I HA 0.121 4.292 4.170 0.002 0.000 0.286 100 I C 0.693 176.829 176.117 0.033 0.000 1.079 100 I CA 0.316 61.631 61.300 0.025 0.000 1.398 100 I CB 0.597 38.581 38.000 -0.026 0.000 1.403 100 I HN 0.697 nan 8.210 nan 0.000 0.530 101 T N 0.067 114.648 114.554 0.045 0.000 2.716 101 T HA 0.280 4.631 4.350 0.002 0.000 0.286 101 T C 0.513 175.237 174.700 0.041 0.000 1.052 101 T CA -0.773 61.352 62.100 0.043 0.000 1.024 101 T CB 1.591 70.490 68.868 0.053 0.000 1.349 101 T HN 0.403 nan 8.240 nan 0.000 0.525 102 D N 0.147 120.570 120.400 0.038 0.000 2.144 102 D HA -0.104 4.538 4.640 0.002 0.000 0.199 102 D C 1.711 178.040 176.300 0.048 0.000 0.984 102 D CA 1.398 55.419 54.000 0.035 0.000 0.834 102 D CB -0.059 40.760 40.800 0.031 0.000 0.955 102 D HN 0.809 nan 8.370 nan 0.000 0.465 103 E N 0.405 120.640 120.200 0.058 0.000 2.077 103 E HA -0.166 4.186 4.350 0.002 0.000 0.193 103 E C 2.076 178.747 176.600 0.118 0.000 0.989 103 E CA 0.672 57.113 56.400 0.069 0.000 0.800 103 E CB 0.112 29.848 29.700 0.061 0.000 0.746 103 E HN 0.053 nan 8.360 nan 0.000 0.452 104 I N 1.446 122.106 120.570 0.151 0.000 2.179 104 I HA -0.277 3.895 4.170 0.002 0.000 0.242 104 I C 2.517 178.745 176.117 0.185 0.000 1.088 104 I CA 1.173 62.621 61.300 0.248 0.000 1.357 104 I CB -1.100 37.015 38.000 0.191 0.000 1.051 104 I HN 0.278 nan 8.210 nan 0.000 0.409 105 I N 0.798 121.417 120.570 0.083 0.000 2.163 105 I HA -0.321 3.850 4.170 0.002 0.000 0.243 105 I C 2.212 178.366 176.117 0.063 0.000 1.085 105 I CA 1.463 62.785 61.300 0.036 0.000 1.347 105 I CB -0.481 37.518 38.000 -0.002 0.000 1.044 105 I HN 0.203 nan 8.210 nan 0.000 0.408 106 D N 0.912 121.353 120.400 0.070 0.000 2.104 106 D HA -0.174 4.467 4.640 0.002 0.000 0.194 106 D C 1.917 178.267 176.300 0.084 0.000 0.994 106 D CA 1.222 55.258 54.000 0.061 0.000 0.830 106 D CB -0.570 40.258 40.800 0.047 0.000 0.959 106 D HN 0.295 nan 8.370 nan 0.000 0.452 107 N N 0.645 119.428 118.700 0.138 0.000 2.120 107 N HA -0.094 4.647 4.740 0.002 0.000 0.188 107 N C 2.129 177.793 175.510 0.255 0.000 1.024 107 N CA 0.442 53.594 53.050 0.170 0.000 0.852 107 N CB -0.323 38.291 38.487 0.213 0.000 1.003 107 N HN 0.289 nan 8.380 nan 0.000 0.424 108 I N 1.161 121.907 120.570 0.294 0.000 2.264 108 I HA -0.234 3.938 4.170 0.002 0.000 0.248 108 I C 2.313 178.458 176.117 0.048 0.000 1.111 108 I CA 0.965 62.382 61.300 0.196 0.000 1.382 108 I CB -0.114 37.934 38.000 0.080 0.000 1.060 108 I HN 0.104 nan 8.210 nan 0.000 0.418 109 R N 0.403 120.920 120.500 0.028 0.000 2.092 109 R HA -0.100 4.241 4.340 0.002 0.000 0.231 109 R C 2.404 178.706 176.300 0.004 0.000 1.119 109 R CA 0.973 57.070 56.100 -0.005 0.000 0.970 109 R CB -0.324 29.999 30.300 0.040 0.000 0.864 109 R HN 0.396 nan 8.270 nan 0.000 0.440 110 R N 0.478 120.992 120.500 0.024 0.000 2.091 110 R HA -0.109 4.232 4.340 0.002 0.000 0.238 110 R C 2.311 178.599 176.300 -0.021 0.000 1.136 110 R CA 1.856 57.960 56.100 0.006 0.000 0.959 110 R CB -0.343 29.956 30.300 -0.002 0.000 0.856 110 R HN 0.219 nan 8.270 nan 0.000 0.437 111 V N -2.774 117.128 119.914 -0.021 0.000 3.406 111 V HA 0.046 4.167 4.120 0.002 0.000 0.263 111 V C 1.761 177.761 176.094 -0.157 0.000 1.172 111 V CA 1.010 63.261 62.300 -0.081 0.000 1.140 111 V CB 0.481 32.289 31.823 -0.026 0.000 0.784 111 V HN 0.048 nan 8.190 nan 0.000 0.467 112 S N 1.655 117.259 115.700 -0.159 0.000 2.402 112 S HA -0.088 4.383 4.470 0.002 0.000 0.233 112 S C -0.145 174.352 174.600 -0.172 0.000 1.030 112 S CA 2.341 60.351 58.200 -0.316 0.000 1.003 112 S CB -1.321 61.465 63.200 -0.690 0.000 0.813 112 S HN 0.566 nan 8.310 nan 0.000 0.477 113 P HA -0.034 nan 4.420 nan 0.000 0.223 113 P C 0.974 178.252 177.300 -0.037 0.000 1.144 113 P CA 0.831 63.957 63.100 0.042 0.000 0.783 113 P CB -0.109 31.610 31.700 0.032 0.000 0.771 114 L N -2.239 118.879 121.223 -0.176 0.000 2.395 114 L HA 0.087 4.429 4.340 0.002 0.000 0.218 114 L C 1.110 177.850 176.870 -0.217 0.000 1.130 114 L CA 0.479 55.142 54.840 -0.296 0.000 0.826 114 L CB -0.276 41.335 42.059 -0.747 0.000 0.941 114 L HN -0.093 nan 8.230 nan 0.000 0.451 115 A N -1.132 121.608 122.820 -0.133 0.000 3.453 115 A HA 0.428 4.749 4.320 0.002 0.000 0.262 115 A C -2.040 175.549 177.584 0.008 0.000 1.026 115 A CA -0.707 51.341 52.037 0.017 0.000 0.938 115 A CB 0.075 19.177 19.000 0.171 0.000 1.246 115 A HN -0.066 nan 8.150 nan 0.000 0.546 116 P HA -0.169 nan 4.420 nan 0.000 0.215 116 P C 1.836 179.241 177.300 0.175 0.000 1.157 116 P CA 2.361 65.616 63.100 0.258 0.000 0.874 116 P CB 0.146 31.939 31.700 0.153 0.000 0.790 117 L N -2.435 118.742 121.223 -0.076 0.000 2.610 117 L HA 0.053 4.395 4.340 0.002 0.000 0.232 117 L C 1.732 178.397 176.870 -0.341 0.000 1.149 117 L CA 1.779 56.478 54.840 -0.235 0.000 0.872 117 L CB -2.246 39.578 42.059 -0.390 0.000 0.992 117 L HN 0.201 nan 8.230 nan 0.000 0.447 118 H N -3.606 115.488 119.070 0.042 0.000 2.276 118 H HA 0.082 4.639 4.556 0.002 0.000 0.199 118 H C 2.054 177.351 175.328 -0.053 0.000 0.867 118 H CA 0.376 56.420 56.048 -0.007 0.000 0.948 118 H CB 0.365 30.107 29.762 -0.033 0.000 1.251 118 H HN 0.360 nan 8.280 nan 0.000 0.388 119 N N 0.645 119.353 118.700 0.013 0.000 2.149 119 N HA -0.149 4.593 4.740 0.002 0.000 0.188 119 N C 1.088 176.427 175.510 -0.285 0.000 1.019 119 N CA 1.389 54.335 53.050 -0.173 0.000 0.857 119 N CB -0.203 38.108 38.487 -0.294 0.000 0.997 119 N HN 0.347 nan 8.380 nan 0.000 0.426 120 Y N 0.165 120.441 120.300 -0.040 0.000 2.293 120 Y HA -0.023 4.528 4.550 0.002 0.000 0.291 120 Y C 2.264 178.065 175.900 -0.164 0.000 1.137 120 Y CA 0.938 58.990 58.100 -0.080 0.000 1.202 120 Y CB -0.275 38.150 38.460 -0.058 0.000 0.990 120 Y HN 0.070 nan 8.280 nan 0.000 0.537 121 A N 0.381 123.164 122.820 -0.061 0.000 1.929 121 A HA -0.184 4.137 4.320 0.002 0.000 0.216 121 A C 1.861 179.255 177.584 -0.316 0.000 1.176 121 A CA 1.686 53.537 52.037 -0.311 0.000 0.628 121 A CB -0.840 18.077 19.000 -0.139 0.000 0.816 121 A HN 0.585 nan 8.150 nan 0.000 0.444 122 N N -0.111 118.488 118.700 -0.169 0.000 2.120 122 N HA -0.089 4.652 4.740 0.002 0.000 0.188 122 N C 1.589 176.981 175.510 -0.197 0.000 1.024 122 N CA 1.265 54.224 53.050 -0.153 0.000 0.852 122 N CB -0.267 38.139 38.487 -0.135 0.000 1.003 122 N HN 0.405 nan 8.380 nan 0.000 0.424 123 L N 0.469 121.575 121.223 -0.194 0.000 2.093 123 L HA -0.111 4.230 4.340 0.002 0.000 0.208 123 L C 2.309 179.065 176.870 -0.189 0.000 1.085 123 L CA 0.795 55.526 54.840 -0.182 0.000 0.755 123 L CB -0.253 41.734 42.059 -0.120 0.000 0.904 123 L HN 0.141 nan 8.230 nan 0.000 0.435 124 S N -0.041 115.524 115.700 -0.225 0.000 2.370 124 S HA -0.157 4.315 4.470 0.002 0.000 0.226 124 S C 2.021 176.507 174.600 -0.189 0.000 1.033 124 S CA 1.301 59.358 58.200 -0.238 0.000 1.011 124 S CB -0.650 62.257 63.200 -0.488 0.000 0.852 124 S HN 0.624 nan 8.310 nan 0.000 0.457 125 G N 1.590 110.268 108.800 -0.202 0.000 2.418 125 G HA2 -0.143 3.819 3.960 0.002 0.000 0.217 125 G HA3 -0.143 3.819 3.960 0.002 0.000 0.217 125 G C 1.341 176.207 174.900 -0.057 0.000 1.158 125 G CA 0.665 45.741 45.100 -0.041 0.000 0.771 125 G HN 0.481 nan 8.290 nan 0.000 0.545 126 I N 0.868 121.263 120.570 -0.292 0.000 2.179 126 I HA -0.145 4.026 4.170 0.002 0.000 0.242 126 I C 2.338 178.285 176.117 -0.283 0.000 1.088 126 I CA 1.271 62.255 61.300 -0.527 0.000 1.357 126 I CB -0.232 37.450 38.000 -0.529 0.000 1.051 126 I HN 0.085 nan 8.210 nan 0.000 0.409 127 D N 1.105 121.351 120.400 -0.257 0.000 2.123 127 D HA -0.168 4.473 4.640 0.002 0.000 0.196 127 D C 2.235 178.231 176.300 -0.505 0.000 0.992 127 D CA 1.663 55.444 54.000 -0.366 0.000 0.833 127 D CB -0.078 40.544 40.800 -0.297 0.000 0.954 127 D HN 0.367 nan 8.370 nan 0.000 0.455 128 A N 1.414 124.099 122.820 -0.226 0.000 1.858 128 A HA -0.080 4.241 4.320 0.002 0.000 0.216 128 A C 2.387 179.999 177.584 0.047 0.000 1.190 128 A CA 2.411 54.409 52.037 -0.065 0.000 0.617 128 A CB -0.827 18.209 19.000 0.061 0.000 0.827 128 A HN 0.243 nan 8.150 nan 0.000 0.443 129 A N -0.527 122.368 122.820 0.126 0.000 1.940 129 A HA -0.177 4.144 4.320 0.002 0.000 0.219 129 A C 2.231 179.981 177.584 0.278 0.000 1.176 129 A CA 1.504 53.720 52.037 0.298 0.000 0.631 129 A CB -0.479 18.735 19.000 0.358 0.000 0.814 129 A HN 0.472 nan 8.150 nan 0.000 0.446 130 R N -1.000 119.555 120.500 0.092 0.000 2.092 130 R HA -0.104 4.237 4.340 0.002 0.000 0.231 130 R C 1.936 178.330 176.300 0.158 0.000 1.119 130 R CA 1.632 57.783 56.100 0.086 0.000 0.970 130 R CB -0.700 29.589 30.300 -0.018 0.000 0.864 130 R HN 0.812 nan 8.270 nan 0.000 0.440 131 H N 0.270 119.374 119.070 0.057 0.000 2.326 131 H HA 0.012 4.569 4.556 0.002 0.000 0.301 131 H C 2.104 177.406 175.328 -0.043 0.000 1.081 131 H CA 0.896 56.950 56.048 0.009 0.000 1.334 131 H CB 0.109 29.873 29.762 0.003 0.000 1.385 131 H HN 0.045 nan 8.280 nan 0.000 0.504 132 L N -0.281 120.979 121.223 0.063 0.000 2.395 132 L HA -0.015 4.326 4.340 0.002 0.000 0.218 132 L C -0.089 176.396 176.870 -0.641 0.000 1.130 132 L CA 0.559 55.216 54.840 -0.305 0.000 0.826 132 L CB 0.324 42.138 42.059 -0.409 0.000 0.941 132 L HN 0.179 nan 8.230 nan 0.000 0.451 133 F N -1.707 118.267 119.950 0.040 0.000 2.593 133 F HA 0.322 4.850 4.527 0.002 0.000 0.336 133 F C -1.822 173.997 175.800 0.032 0.000 1.491 133 F CA -1.607 56.408 58.000 0.025 0.000 1.114 133 F CB 0.182 39.190 39.000 0.013 0.000 1.468 133 F HN -0.209 nan 8.300 nan 0.000 0.579 134 P HA -0.213 nan 4.420 nan 0.000 0.216 134 P C 1.468 178.823 177.300 0.091 0.000 1.153 134 P CA 1.656 64.815 63.100 0.099 0.000 0.858 134 P CB 0.324 32.059 31.700 0.057 0.000 0.789 135 A N -1.327 121.546 122.820 0.088 0.000 2.302 135 A HA 0.175 4.496 4.320 0.002 0.000 0.219 135 A C 0.482 178.114 177.584 0.080 0.000 1.243 135 A CA 0.201 52.281 52.037 0.071 0.000 0.856 135 A CB -0.591 18.442 19.000 0.055 0.000 0.893 135 A HN 0.022 nan 8.150 nan 0.000 0.491 136 V N 0.523 120.503 119.914 0.110 0.000 2.398 136 V HA 0.323 4.444 4.120 0.002 0.000 0.286 136 V C 0.445 176.572 176.094 0.055 0.000 1.026 136 V CA -0.921 61.428 62.300 0.082 0.000 0.868 136 V CB 1.286 33.166 31.823 0.095 0.000 0.982 136 V HN 0.590 nan 8.190 nan 0.000 0.443 137 R N 3.891 124.409 120.500 0.029 0.000 2.570 137 R HA 0.208 4.549 4.340 0.002 0.000 0.277 137 R C -0.235 176.075 176.300 0.016 0.000 1.039 137 R CA 0.601 56.715 56.100 0.023 0.000 1.065 137 R CB 0.314 30.621 30.300 0.012 0.000 0.964 137 R HN 0.776 nan 8.270 nan 0.000 0.428 138 Q N 2.526 122.345 119.800 0.033 0.000 2.356 138 Q HA 0.473 4.815 4.340 0.002 0.000 0.270 138 Q C -1.302 174.727 176.000 0.049 0.000 1.058 138 Q CA -1.153 54.681 55.803 0.050 0.000 0.802 138 Q CB 2.795 31.597 28.738 0.108 0.000 1.303 138 Q HN 0.352 nan 8.270 nan 0.000 0.444 139 V N 0.714 120.655 119.914 0.045 0.000 2.815 139 V HA 0.805 4.927 4.120 0.002 0.000 0.314 139 V C -0.763 175.320 176.094 -0.018 0.000 1.064 139 V CA -0.819 61.491 62.300 0.017 0.000 0.952 139 V CB 1.863 33.688 31.823 0.004 0.000 1.020 139 V HN 0.855 nan 8.190 nan 0.000 0.439 140 A N 3.132 125.890 122.820 -0.104 0.000 2.318 140 A HA 0.821 5.142 4.320 0.002 0.000 0.317 140 A C -0.955 176.372 177.584 -0.428 0.000 1.159 140 A CA -0.495 51.334 52.037 -0.346 0.000 0.799 140 A CB 1.341 20.020 19.000 -0.535 0.000 1.194 140 A HN 0.676 nan 8.150 nan 0.000 0.479 141 V N 3.301 122.936 119.914 -0.466 0.000 2.378 141 V HA 0.407 4.529 4.120 0.002 0.000 0.288 141 V C -1.021 174.826 176.094 -0.411 0.000 1.016 141 V CA -0.284 61.845 62.300 -0.285 0.000 0.840 141 V CB 0.594 32.337 31.823 -0.132 0.000 0.994 141 V HN 0.696 nan 8.190 nan 0.000 0.431 142 F N 2.034 121.948 119.950 -0.061 0.000 2.404 142 F HA 0.353 4.881 4.527 0.002 0.000 0.345 142 F C 1.307 177.104 175.800 -0.005 0.000 1.110 142 F CA -0.734 57.240 58.000 -0.044 0.000 1.130 142 F CB 0.880 39.856 39.000 -0.039 0.000 1.129 142 F HN 0.444 nan 8.300 nan 0.000 0.500 143 D N 0.360 120.857 120.400 0.161 0.000 2.310 143 D HA -0.115 4.527 4.640 0.002 0.000 0.212 143 D C 1.940 178.316 176.300 0.126 0.000 0.965 143 D CA 1.535 55.620 54.000 0.143 0.000 0.879 143 D CB 0.217 41.131 40.800 0.190 0.000 0.921 143 D HN 0.661 nan 8.370 nan 0.000 0.510 144 T N -3.616 110.995 114.554 0.095 0.000 3.015 144 T HA -0.008 4.343 4.350 0.002 0.000 0.250 144 T C 1.997 176.716 174.700 0.032 0.000 1.057 144 T CA 0.547 62.629 62.100 -0.030 0.000 1.066 144 T CB -0.167 68.582 68.868 -0.198 0.000 0.959 144 T HN 0.039 nan 8.240 nan 0.000 0.488 145 S N 1.747 117.514 115.700 0.111 0.000 2.387 145 S HA -0.161 4.310 4.470 0.002 0.000 0.230 145 S C 1.689 176.344 174.600 0.091 0.000 1.035 145 S CA 0.807 59.073 58.200 0.111 0.000 1.014 145 S CB -1.189 62.125 63.200 0.190 0.000 0.836 145 S HN 0.385 nan 8.310 nan 0.000 0.466 146 F N 3.386 123.254 119.950 -0.137 0.000 2.202 146 F HA -0.099 4.429 4.527 0.002 0.000 0.301 146 F C 2.158 177.837 175.800 -0.202 0.000 1.082 146 F CA 1.412 59.296 58.000 -0.193 0.000 1.313 146 F CB -0.517 38.317 39.000 -0.276 0.000 1.024 146 F HN 0.311 nan 8.300 nan 0.000 0.495 147 H N -0.687 118.360 119.070 -0.039 0.000 2.539 147 H HA 0.117 4.675 4.556 0.002 0.000 0.267 147 H C 1.692 176.936 175.328 -0.140 0.000 0.982 147 H CA 0.322 56.270 56.048 -0.168 0.000 1.146 147 H CB -0.186 29.509 29.762 -0.113 0.000 1.382 147 H HN 0.344 nan 8.280 nan 0.000 0.577 148 Q N 0.568 120.354 119.800 -0.024 0.000 2.488 148 Q HA -0.040 4.301 4.340 0.002 0.000 0.211 148 Q C 1.582 177.559 176.000 -0.038 0.000 0.967 148 Q CA 0.839 56.623 55.803 -0.031 0.000 0.926 148 Q CB -0.144 28.586 28.738 -0.014 0.000 0.992 148 Q HN 0.588 nan 8.270 nan 0.000 0.506 149 T N -2.826 111.685 114.554 -0.073 0.000 3.129 149 T HA 0.105 4.456 4.350 0.002 0.000 0.251 149 T C 0.795 175.476 174.700 -0.031 0.000 1.117 149 T CA -0.300 61.762 62.100 -0.063 0.000 1.034 149 T CB 0.042 68.837 68.868 -0.121 0.000 0.968 149 T HN -0.080 nan 8.240 nan 0.000 0.526 150 L N 2.428 123.647 121.223 -0.006 0.000 2.490 150 L HA 0.457 4.798 4.340 0.002 0.000 0.274 150 L C 0.841 177.783 176.870 0.120 0.000 1.201 150 L CA 0.010 54.870 54.840 0.034 0.000 0.869 150 L CB -0.082 42.010 42.059 0.054 0.000 1.123 150 L HN 0.359 nan 8.230 nan 0.000 0.484 151 A N 5.822 128.630 122.820 -0.020 0.000 2.332 151 A HA 0.458 4.779 4.320 0.002 0.000 0.258 151 A C -1.590 175.723 177.584 -0.452 0.000 1.087 151 A CA -0.999 50.970 52.037 -0.113 0.000 0.802 151 A CB -0.219 18.700 19.000 -0.134 0.000 1.042 151 A HN 0.722 nan 8.150 nan 0.000 0.489 152 P HA -0.236 nan 4.420 nan 0.000 0.216 152 P C 1.227 177.981 177.300 -0.910 0.000 1.153 152 P CA 1.919 64.213 63.100 -1.344 0.000 0.858 152 P CB 0.012 31.360 31.700 -0.585 0.000 0.789 153 E N -0.325 119.583 120.200 -0.487 0.000 2.267 153 E HA -0.152 4.200 4.350 0.002 0.000 0.197 153 E C 1.590 177.990 176.600 -0.333 0.000 0.998 153 E CA 1.392 57.593 56.400 -0.331 0.000 0.830 153 E CB -0.703 28.868 29.700 -0.215 0.000 0.751 153 E HN 0.178 nan 8.360 nan 0.000 0.491 154 A N 0.477 123.076 122.820 -0.368 0.000 2.169 154 A HA 0.075 4.397 4.320 0.002 0.000 0.210 154 A C 1.409 178.826 177.584 -0.278 0.000 1.168 154 A CA 0.281 52.148 52.037 -0.282 0.000 0.813 154 A CB -0.274 18.604 19.000 -0.205 0.000 0.861 154 A HN 0.519 nan 8.150 nan 0.000 0.481 155 Y N -1.902 118.196 120.300 -0.337 0.000 2.430 155 Y HA 0.586 5.137 4.550 0.002 0.000 0.248 155 Y C 0.202 175.756 175.900 -0.577 0.000 1.108 155 Y CA -1.253 56.582 58.100 -0.440 0.000 1.264 155 Y CB -0.569 37.660 38.460 -0.386 0.000 1.172 155 Y HN -0.019 nan 8.280 nan 0.000 0.520 156 L N 1.442 122.373 121.223 -0.486 0.000 2.417 156 L HA 0.196 4.537 4.340 0.002 0.000 0.268 156 L C -0.674 175.942 176.870 -0.424 0.000 1.158 156 L CA -0.527 54.042 54.840 -0.451 0.000 0.819 156 L CB 0.389 42.176 42.059 -0.453 0.000 1.112 156 L HN 0.075 nan 8.230 nan 0.000 0.458 157 Y N -0.257 119.965 120.300 -0.131 0.000 2.453 157 Y HA 0.304 4.856 4.550 0.002 0.000 0.326 157 Y C 1.116 176.975 175.900 -0.068 0.000 1.186 157 Y CA -0.594 57.455 58.100 -0.085 0.000 1.200 157 Y CB 1.396 39.812 38.460 -0.074 0.000 1.247 157 Y HN 0.571 nan 8.280 nan 0.000 0.482 158 G N 2.252 111.130 108.800 0.129 0.000 3.414 158 G HA2 0.271 4.232 3.960 0.002 0.000 0.258 158 G HA3 0.271 4.232 3.960 0.002 0.000 0.258 158 G C -0.181 174.749 174.900 0.049 0.000 1.348 158 G CA -0.040 45.099 45.100 0.065 0.000 1.319 158 G HN 0.338 nan 8.290 nan 0.000 0.555 159 L N -0.497 120.760 121.223 0.057 0.000 2.400 159 L HA 0.421 4.762 4.340 0.002 0.000 0.264 159 L C -1.909 175.042 176.870 0.135 0.000 1.061 159 L CA -2.313 52.519 54.840 -0.013 0.000 0.799 159 L CB 1.170 43.123 42.059 -0.177 0.000 1.240 159 L HN -0.098 nan 8.230 nan 0.000 0.461 160 P HA -0.143 nan 4.420 nan 0.000 0.264 160 P C 0.161 177.727 177.300 0.443 0.000 1.183 160 P CA 0.087 63.401 63.100 0.357 0.000 0.763 160 P CB 0.371 32.344 31.700 0.456 0.000 0.807 161 W N 3.556 124.983 121.300 0.210 0.000 2.313 161 W HA -0.314 4.347 4.660 0.002 0.000 0.293 161 W C 1.833 178.496 176.519 0.240 0.000 1.216 161 W CA 2.503 59.987 57.345 0.232 0.000 1.223 161 W CB -0.485 29.074 29.460 0.165 0.000 1.138 161 W HN 0.520 nan 8.180 nan 0.000 0.535 162 E N 0.344 120.694 120.200 0.249 0.000 2.097 162 E HA -0.294 4.058 4.350 0.002 0.000 0.196 162 E C 1.576 178.119 176.600 -0.096 0.000 1.000 162 E CA 1.908 58.320 56.400 0.021 0.000 0.804 162 E CB -1.686 27.978 29.700 -0.059 0.000 0.740 162 E HN 0.566 nan 8.360 nan 0.000 0.454 163 Y N -0.824 119.486 120.300 0.016 0.000 2.256 163 Y HA -0.059 4.492 4.550 0.002 0.000 0.288 163 Y C 2.241 178.145 175.900 0.006 0.000 1.155 163 Y CA 1.703 59.810 58.100 0.012 0.000 1.203 163 Y CB -0.402 38.078 38.460 0.035 0.000 0.980 163 Y HN 0.453 nan 8.280 nan 0.000 0.530 164 F N 0.583 120.480 119.950 -0.089 0.000 2.123 164 F HA -0.110 4.418 4.527 0.002 0.000 0.289 164 F C 2.570 178.180 175.800 -0.317 0.000 1.099 164 F CA 1.277 59.129 58.000 -0.246 0.000 1.234 164 F CB -1.033 37.677 39.000 -0.484 0.000 1.034 164 F HN -0.013 nan 8.300 nan 0.000 0.479 165 S N -0.322 114.861 115.700 -0.862 0.000 2.383 165 S HA -0.160 4.312 4.470 0.002 0.000 0.227 165 S C 1.993 176.354 174.600 -0.399 0.000 1.026 165 S CA 1.333 59.069 58.200 -0.773 0.000 0.981 165 S CB -1.173 61.762 63.200 -0.442 0.000 0.818 165 S HN 0.540 nan 8.310 nan 0.000 0.472 166 S N 0.359 115.906 115.700 -0.256 0.000 2.502 166 S HA 0.374 4.846 4.470 0.002 0.000 0.215 166 S C 1.451 175.973 174.600 -0.130 0.000 1.009 166 S CA -0.293 57.808 58.200 -0.164 0.000 0.908 166 S CB -0.317 62.810 63.200 -0.121 0.000 0.801 166 S HN 0.476 nan 8.310 nan 0.000 0.505 167 L N 0.535 121.690 121.223 -0.114 0.000 2.701 167 L HA 0.435 4.777 4.340 0.002 0.000 0.238 167 L C 1.591 178.463 176.870 0.003 0.000 1.106 167 L CA 0.362 55.179 54.840 -0.039 0.000 0.898 167 L CB 0.072 42.137 42.059 0.009 0.000 1.188 167 L HN 0.532 nan 8.230 nan 0.000 0.508 168 G N 1.151 109.929 108.800 -0.037 0.000 2.147 168 G HA2 -0.243 3.719 3.960 0.002 0.000 0.244 168 G HA3 -0.243 3.719 3.960 0.002 0.000 0.244 168 G C 0.173 175.213 174.900 0.233 0.000 1.005 168 G CA 0.067 45.198 45.100 0.052 0.000 0.713 168 G HN 0.095 nan 8.290 nan 0.000 0.515 169 V N 1.537 121.597 119.914 0.244 0.000 2.415 169 V HA 0.624 4.745 4.120 0.002 0.000 0.267 169 V C 0.796 177.105 176.094 0.357 0.000 1.042 169 V CA 0.972 63.450 62.300 0.296 0.000 1.000 169 V CB 0.167 32.137 31.823 0.245 0.000 1.015 169 V HN 0.911 nan 8.190 nan 0.000 0.478 170 R N 3.527 124.199 120.500 0.286 0.000 2.741 170 R HA 0.511 4.853 4.340 0.002 0.000 0.276 170 R C -0.736 175.505 176.300 -0.100 0.000 1.028 170 R CA -1.135 54.997 56.100 0.054 0.000 0.865 170 R CB 1.245 31.441 30.300 -0.174 0.000 1.268 170 R HN 0.448 nan 8.270 nan 0.000 0.475 171 R N 0.828 121.125 120.500 -0.338 0.000 2.491 171 R HA 0.138 4.479 4.340 0.002 0.000 0.283 171 R C -0.683 175.349 176.300 -0.446 0.000 1.072 171 R CA 0.244 56.188 56.100 -0.260 0.000 1.048 171 R CB 0.375 30.473 30.300 -0.337 0.000 0.983 171 R HN 0.742 nan 8.270 nan 0.000 0.450 172 Y N 2.376 122.602 120.300 -0.122 0.000 2.678 172 Y HA 0.292 4.843 4.550 0.002 0.000 0.274 172 Y C 0.950 176.590 175.900 -0.433 0.000 1.114 172 Y CA 0.905 58.840 58.100 -0.275 0.000 1.274 172 Y CB 0.302 38.553 38.460 -0.349 0.000 1.438 172 Y HN 0.979 nan 8.280 nan 0.000 0.493 173 G N 0.350 108.868 108.800 -0.469 0.000 2.712 173 G HA2 -0.107 3.854 3.960 0.002 0.000 0.686 173 G HA3 -0.107 3.854 3.960 0.002 0.000 0.686 173 G C -1.026 173.408 174.900 -0.775 0.000 1.321 173 G CA -0.665 44.112 45.100 -0.538 0.000 0.813 173 G HN 0.074 nan 8.290 nan 0.000 0.599 174 F N -1.484 118.555 119.950 0.149 0.000 2.849 174 F HA 0.726 5.255 4.527 0.002 0.000 0.341 174 F C 1.258 177.197 175.800 0.232 0.000 1.185 174 F CA 0.245 58.303 58.000 0.098 0.000 1.007 174 F CB 0.943 39.832 39.000 -0.185 0.000 1.454 174 F HN 0.854 nan 8.300 nan 0.000 0.518 175 H N -1.518 117.715 119.070 0.271 0.000 3.080 175 H HA -0.174 4.383 4.556 0.002 0.000 0.254 175 H C 1.517 176.880 175.328 0.058 0.000 1.179 175 H CA 0.091 56.105 56.048 -0.056 0.000 1.144 175 H CB -1.267 28.309 29.762 -0.309 0.000 1.261 175 H HN 0.824 nan 8.280 nan 0.000 0.333 176 G N -0.168 108.779 108.800 0.245 0.000 2.476 176 G HA2 -0.342 3.619 3.960 0.002 0.000 0.218 176 G HA3 -0.342 3.619 3.960 0.002 0.000 0.218 176 G C 1.621 176.506 174.900 -0.025 0.000 1.164 176 G CA 1.609 46.750 45.100 0.069 0.000 0.768 176 G HN 0.487 nan 8.290 nan 0.000 0.560 177 T N 0.339 114.877 114.554 -0.026 0.000 2.821 177 T HA -0.099 4.252 4.350 0.002 0.000 0.267 177 T C 2.634 177.287 174.700 -0.078 0.000 1.046 177 T CA 1.534 63.592 62.100 -0.070 0.000 1.139 177 T CB -0.241 68.597 68.868 -0.050 0.000 0.871 177 T HN 0.339 nan 8.240 nan 0.000 0.454 178 S N 0.384 116.031 115.700 -0.088 0.000 2.345 178 S HA -0.171 4.300 4.470 0.002 0.000 0.220 178 S C 2.019 176.592 174.600 -0.045 0.000 1.031 178 S CA 0.904 59.061 58.200 -0.071 0.000 0.996 178 S CB -0.453 62.630 63.200 -0.196 0.000 0.882 178 S HN 0.525 nan 8.310 nan 0.000 0.445 179 H N 1.023 120.088 119.070 -0.008 0.000 2.387 179 H HA -0.043 4.514 4.556 0.002 0.000 0.299 179 H C 2.433 177.552 175.328 -0.348 0.000 1.099 179 H CA 1.768 57.809 56.048 -0.012 0.000 1.315 179 H CB -0.379 29.531 29.762 0.246 0.000 1.380 179 H HN 0.433 nan 8.280 nan 0.000 0.513 180 R N -0.134 119.965 120.500 -0.668 0.000 2.062 180 R HA -0.177 4.165 4.340 0.002 0.000 0.231 180 R C 2.334 178.412 176.300 -0.369 0.000 1.136 180 R CA 1.419 56.891 56.100 -1.047 0.000 0.948 180 R CB -0.535 29.179 30.300 -0.975 0.000 0.845 180 R HN 0.260 nan 8.270 nan 0.000 0.430 181 Y N 0.706 120.839 120.300 -0.278 0.000 2.097 181 Y HA -0.228 4.323 4.550 0.002 0.000 0.282 181 Y C 2.010 177.831 175.900 -0.131 0.000 1.152 181 Y CA 1.962 59.967 58.100 -0.158 0.000 1.136 181 Y CB -0.459 37.932 38.460 -0.115 0.000 0.975 181 Y HN -0.099 nan 8.280 nan 0.000 0.498 182 V N 0.392 120.270 119.914 -0.060 0.000 2.343 182 V HA -0.321 3.801 4.120 0.002 0.000 0.247 182 V C 2.607 178.550 176.094 -0.251 0.000 1.051 182 V CA 2.228 64.452 62.300 -0.126 0.000 1.036 182 V CB -1.091 30.756 31.823 0.040 0.000 0.654 182 V HN 0.690 nan 8.190 nan 0.000 0.451 183 S N 0.124 115.684 115.700 -0.233 0.000 2.402 183 S HA -0.165 4.307 4.470 0.002 0.000 0.229 183 S C 2.039 176.241 174.600 -0.662 0.000 1.021 183 S CA 0.653 58.625 58.200 -0.381 0.000 0.974 183 S CB -0.347 62.770 63.200 -0.138 0.000 0.800 183 S HN 0.466 nan 8.310 nan 0.000 0.484 184 R N 1.620 121.905 120.500 -0.357 0.000 2.075 184 R HA 0.166 4.507 4.340 0.002 0.000 0.232 184 R C 2.381 178.522 176.300 -0.266 0.000 1.126 184 R CA 0.949 56.946 56.100 -0.171 0.000 0.963 184 R CB -0.825 29.395 30.300 -0.134 0.000 0.858 184 R HN 0.382 nan 8.270 nan 0.000 0.435 185 R N 0.822 121.079 120.500 -0.405 0.000 2.120 185 R HA 0.027 4.368 4.340 0.002 0.000 0.234 185 R C 2.099 178.254 176.300 -0.241 0.000 1.123 185 R CA 1.312 57.215 56.100 -0.329 0.000 0.975 185 R CB -0.849 29.203 30.300 -0.413 0.000 0.866 185 R HN 0.259 nan 8.270 nan 0.000 0.446 186 A N 0.211 122.825 122.820 -0.343 0.000 1.930 186 A HA -0.149 4.173 4.320 0.002 0.000 0.217 186 A C 1.980 179.435 177.584 -0.216 0.000 1.175 186 A CA 1.007 52.865 52.037 -0.298 0.000 0.627 186 A CB -0.719 18.052 19.000 -0.382 0.000 0.815 186 A HN 0.384 nan 8.150 nan 0.000 0.443 187 Y N 0.231 120.511 120.300 -0.034 0.000 2.274 187 Y HA -0.198 4.353 4.550 0.002 0.000 0.290 187 Y C 2.676 178.563 175.900 -0.021 0.000 1.145 187 Y CA 1.001 59.089 58.100 -0.020 0.000 1.203 187 Y CB -0.050 38.400 38.460 -0.017 0.000 0.984 187 Y HN 0.315 nan 8.280 nan 0.000 0.533 188 E N 0.164 120.410 120.200 0.077 0.000 2.008 188 E HA -0.183 4.168 4.350 0.002 0.000 0.191 188 E C 2.205 178.816 176.600 0.018 0.000 0.986 188 E CA 0.838 57.261 56.400 0.037 0.000 0.807 188 E CB -0.733 28.967 29.700 -0.000 0.000 0.766 188 E HN 0.317 nan 8.360 nan 0.000 0.450 189 L N 0.876 122.093 121.223 -0.011 0.000 2.013 189 L HA -0.196 4.146 4.340 0.002 0.000 0.212 189 L C 2.073 178.947 176.870 0.007 0.000 1.073 189 L CA 1.564 56.400 54.840 -0.007 0.000 0.753 189 L CB -0.392 41.653 42.059 -0.024 0.000 0.890 189 L HN 0.055 nan 8.230 nan 0.000 0.432 190 L N -0.449 120.780 121.223 0.010 0.000 2.591 190 L HA 0.119 4.461 4.340 0.002 0.000 0.228 190 L C 0.472 177.368 176.870 0.043 0.000 1.133 190 L CA 0.654 55.509 54.840 0.025 0.000 0.880 190 L CB -0.995 41.077 42.059 0.022 0.000 1.033 190 L HN 0.386 nan 8.230 nan 0.000 0.450 191 D N 0.119 120.550 120.400 0.051 0.000 2.697 191 D HA -0.237 4.404 4.640 0.002 0.000 0.238 191 D C -0.442 175.898 176.300 0.066 0.000 1.152 191 D CA 0.571 54.603 54.000 0.053 0.000 0.666 191 D CB -0.845 39.976 40.800 0.034 0.000 1.037 191 D HN 0.173 nan 8.370 nan 0.000 0.423 192 L N 0.409 121.698 121.223 0.111 0.000 2.334 192 L HA 0.475 4.817 4.340 0.002 0.000 0.272 192 L C 0.507 177.421 176.870 0.074 0.000 1.020 192 L CA -1.115 53.796 54.840 0.119 0.000 0.812 192 L CB 1.412 43.599 42.059 0.213 0.000 1.264 192 L HN 0.058 nan 8.230 nan 0.000 0.439 193 D N 0.846 121.255 120.400 0.014 0.000 2.347 193 D HA 0.024 4.665 4.640 0.002 0.000 0.235 193 D C 0.909 177.105 176.300 -0.174 0.000 1.149 193 D CA 0.000 53.965 54.000 -0.059 0.000 0.850 193 D CB 1.104 41.884 40.800 -0.032 0.000 1.061 193 D HN 0.565 nan 8.370 nan 0.000 0.487 194 E N 3.214 123.171 120.200 -0.404 0.000 2.114 194 E HA -0.357 3.994 4.350 0.002 0.000 0.199 194 E C 1.752 178.140 176.600 -0.354 0.000 1.008 194 E CA 2.014 57.943 56.400 -0.786 0.000 0.810 194 E CB 0.096 29.302 29.700 -0.823 0.000 0.739 194 E HN 0.496 nan 8.360 nan 0.000 0.456 195 K N 0.647 120.928 120.400 -0.199 0.000 2.362 195 K HA -0.126 4.195 4.320 0.002 0.000 0.200 195 K C 0.742 177.312 176.600 -0.051 0.000 1.046 195 K CA 1.638 57.862 56.287 -0.104 0.000 0.952 195 K CB -0.198 32.255 32.500 -0.079 0.000 0.753 195 K HN 0.265 nan 8.250 nan 0.000 0.466 196 D N -0.026 120.362 120.400 -0.021 0.000 2.468 196 D HA 0.244 4.886 4.640 0.002 0.000 0.272 196 D C -1.112 175.259 176.300 0.118 0.000 1.221 196 D CA 0.148 54.191 54.000 0.072 0.000 0.860 196 D CB 0.174 41.008 40.800 0.056 0.000 1.190 196 D HN 0.286 nan 8.370 nan 0.000 0.509 197 S N 0.112 115.911 115.700 0.164 0.000 2.570 197 S HA 0.876 5.347 4.470 0.002 0.000 0.270 197 S C -0.245 174.445 174.600 0.149 0.000 1.149 197 S CA -0.970 57.314 58.200 0.140 0.000 0.837 197 S CB 1.732 65.036 63.200 0.173 0.000 1.124 197 S HN 0.303 nan 8.310 nan 0.000 0.465 198 G N 0.869 109.698 108.800 0.049 0.000 2.737 198 G HA2 0.637 4.598 3.960 0.002 0.000 0.290 198 G HA3 0.637 4.598 3.960 0.002 0.000 0.290 198 G C -1.334 173.587 174.900 0.035 0.000 1.482 198 G CA -0.663 44.444 45.100 0.010 0.000 1.017 198 G HN 0.724 nan 8.290 nan 0.000 0.529 199 L N 2.512 123.773 121.223 0.065 0.000 2.354 199 L HA 0.625 4.966 4.340 0.002 0.000 0.264 199 L C -0.790 176.087 176.870 0.011 0.000 1.008 199 L CA -1.249 53.608 54.840 0.028 0.000 0.819 199 L CB 2.607 44.681 42.059 0.026 0.000 1.339 199 L HN 0.213 nan 8.230 nan 0.000 0.420 200 I N 2.453 123.003 120.570 -0.034 0.000 2.447 200 I HA 0.402 4.574 4.170 0.002 0.000 0.287 200 I C -0.423 175.637 176.117 -0.096 0.000 1.023 200 I CA -0.530 60.735 61.300 -0.059 0.000 1.083 200 I CB 2.039 39.986 38.000 -0.088 0.000 1.245 200 I HN 0.152 nan 8.210 nan 0.000 0.434 201 V N 5.124 125.011 119.914 -0.046 0.000 2.459 201 V HA 0.687 4.808 4.120 0.002 0.000 0.295 201 V C 0.399 176.511 176.094 0.030 0.000 1.029 201 V CA -0.700 61.609 62.300 0.015 0.000 0.874 201 V CB 1.757 33.726 31.823 0.244 0.000 0.985 201 V HN 0.842 nan 8.190 nan 0.000 0.438 202 A N 3.002 125.767 122.820 -0.091 0.000 2.394 202 A HA 0.506 4.827 4.320 0.002 0.000 0.333 202 A C -0.430 177.169 177.584 0.024 0.000 1.397 202 A CA -0.411 51.584 52.037 -0.070 0.000 0.884 202 A CB -0.333 18.499 19.000 -0.280 0.000 1.147 202 A HN 1.012 nan 8.150 nan 0.000 0.505 203 H N 3.029 122.101 119.070 0.003 0.000 2.934 203 H HA 0.512 5.070 4.556 0.002 0.000 0.273 203 H C -0.894 174.367 175.328 -0.113 0.000 1.121 203 H CA -0.007 55.937 56.048 -0.175 0.000 1.451 203 H CB 0.114 29.554 29.762 -0.536 0.000 1.469 203 H HN 0.514 nan 8.280 nan 0.000 0.476 204 L N 6.078 127.147 121.223 -0.257 0.000 2.324 204 L HA 0.510 4.852 4.340 0.002 0.000 0.274 204 L C 0.689 177.501 176.870 -0.096 0.000 1.012 204 L CA -0.392 54.429 54.840 -0.032 0.000 0.859 204 L CB 1.329 43.465 42.059 0.129 0.000 1.224 204 L HN 0.776 nan 8.230 nan 0.000 0.429 205 G N 0.817 109.606 108.800 -0.018 0.000 3.247 205 G HA2 0.091 4.053 3.960 0.002 0.000 0.226 205 G HA3 0.091 4.053 3.960 0.002 0.000 0.226 205 G C 0.269 175.226 174.900 0.094 0.000 1.220 205 G CA -0.316 44.790 45.100 0.010 0.000 0.875 205 G HN 0.424 nan 8.290 nan 0.000 0.606 206 N N -0.145 118.607 118.700 0.086 0.000 2.396 206 N HA 0.013 4.755 4.740 0.002 0.000 0.180 206 N C 0.815 176.404 175.510 0.133 0.000 1.028 206 N CA 0.842 53.937 53.050 0.075 0.000 0.893 206 N CB 0.003 38.521 38.487 0.052 0.000 0.967 206 N HN 0.490 nan 8.380 nan 0.000 0.440 207 G N -0.599 108.326 108.800 0.208 0.000 2.415 207 G HA2 0.687 4.649 3.960 0.002 0.000 0.327 207 G HA3 0.687 4.649 3.960 0.002 0.000 0.327 207 G C -1.403 173.745 174.900 0.414 0.000 1.182 207 G CA -0.317 44.963 45.100 0.300 0.000 0.924 207 G HN 0.235 nan 8.290 nan 0.000 0.470 208 A N 1.252 124.333 122.820 0.434 0.000 2.422 208 A HA 0.926 5.247 4.320 0.002 0.000 0.302 208 A C -0.168 177.648 177.584 0.386 0.000 1.041 208 A CA -0.178 52.088 52.037 0.382 0.000 0.708 208 A CB 1.825 21.012 19.000 0.311 0.000 1.257 208 A HN 2.038 nan 8.150 nan 0.000 0.414 209 S N 1.444 117.362 115.700 0.363 0.000 2.547 209 S HA 0.779 5.251 4.470 0.002 0.000 0.270 209 S C -1.119 173.625 174.600 0.240 0.000 1.150 209 S CA -0.699 57.693 58.200 0.319 0.000 0.850 209 S CB 1.047 64.571 63.200 0.539 0.000 1.118 209 S HN 0.652 nan 8.310 nan 0.000 0.461 210 I N 1.062 121.609 120.570 -0.039 0.000 2.607 210 I HA 0.676 4.848 4.170 0.002 0.000 0.305 210 I C -0.153 175.736 176.117 -0.380 0.000 0.995 210 I CA -0.873 60.277 61.300 -0.251 0.000 1.148 210 I CB 1.441 39.053 38.000 -0.648 0.000 1.323 210 I HN 1.024 nan 8.210 nan 0.000 0.461 211 C N 4.266 123.336 119.300 -0.384 0.000 2.701 211 C HA 0.811 5.272 4.460 0.002 0.000 0.336 211 C C -0.182 174.765 174.990 -0.072 0.000 1.123 211 C CA -0.325 58.501 59.018 -0.320 0.000 1.326 211 C CB 0.624 27.886 27.740 -0.796 0.000 1.833 211 C HN 0.925 nan 8.230 nan 0.000 0.473 212 A N 5.117 127.979 122.820 0.070 0.000 2.252 212 A HA 0.673 4.994 4.320 0.002 0.000 0.309 212 A C -0.612 177.005 177.584 0.055 0.000 1.285 212 A CA -0.260 51.820 52.037 0.071 0.000 0.900 212 A CB 0.527 19.579 19.000 0.085 0.000 1.157 212 A HN 1.075 nan 8.150 nan 0.000 0.536 213 V N 4.132 124.101 119.914 0.091 0.000 2.313 213 V HA 0.397 4.519 4.120 0.002 0.000 0.278 213 V C 0.391 176.572 176.094 0.146 0.000 1.017 213 V CA -0.460 61.924 62.300 0.141 0.000 0.823 213 V CB 0.913 32.893 31.823 0.263 0.000 1.010 213 V HN 0.910 nan 8.190 nan 0.000 0.443 214 R N 4.593 125.159 120.500 0.111 0.000 2.295 214 R HA 0.348 4.690 4.340 0.002 0.000 0.324 214 R C 0.182 176.552 176.300 0.117 0.000 0.968 214 R CA -0.382 55.801 56.100 0.139 0.000 0.837 214 R CB 0.380 30.750 30.300 0.116 0.000 1.133 214 R HN 0.781 nan 8.270 nan 0.000 0.450 215 N N 3.287 122.072 118.700 0.142 0.000 2.716 215 N HA -0.219 4.522 4.740 0.002 0.000 0.250 215 N C 0.575 176.094 175.510 0.015 0.000 1.033 215 N CA 1.573 54.651 53.050 0.046 0.000 0.727 215 N CB -1.154 37.331 38.487 -0.003 0.000 0.950 215 N HN 1.082 nan 8.380 nan 0.000 0.541 216 G N -1.449 107.414 108.800 0.104 0.000 2.199 216 G HA2 -0.333 3.629 3.960 0.002 0.000 0.254 216 G HA3 -0.333 3.629 3.960 0.002 0.000 0.254 216 G C -0.143 174.893 174.900 0.227 0.000 0.982 216 G CA 0.633 45.842 45.100 0.181 0.000 0.632 216 G HN 0.550 nan 8.290 nan 0.000 0.529 217 Q N 0.265 120.126 119.800 0.102 0.000 2.309 217 Q HA 0.592 4.934 4.340 0.002 0.000 0.264 217 Q C -0.125 175.776 176.000 -0.165 0.000 1.008 217 Q CA -0.268 55.504 55.803 -0.050 0.000 0.853 217 Q CB 1.972 30.672 28.738 -0.062 0.000 1.314 217 Q HN 0.235 nan 8.270 nan 0.000 0.448 218 S N 0.936 116.317 115.700 -0.532 0.000 2.510 218 S HA 0.138 4.609 4.470 0.002 0.000 0.279 218 S C 0.633 175.116 174.600 -0.195 0.000 1.284 218 S CA -0.423 57.524 58.200 -0.422 0.000 1.059 218 S CB 0.228 63.013 63.200 -0.693 0.000 0.901 218 S HN 0.535 nan 8.310 nan 0.000 0.491 219 V N 0.951 120.807 119.914 -0.097 0.000 3.556 219 V HA 0.534 4.655 4.120 0.002 0.000 0.287 219 V C -0.009 176.028 176.094 -0.094 0.000 1.422 219 V CA -0.053 62.200 62.300 -0.079 0.000 1.038 219 V CB 0.023 31.816 31.823 -0.050 0.000 0.850 219 V HN 0.708 nan 8.190 nan 0.000 0.437 220 D N -0.978 119.370 120.400 -0.086 0.000 2.745 220 D HA 0.544 5.185 4.640 0.002 0.000 0.221 220 D C -1.231 175.053 176.300 -0.027 0.000 1.237 220 D CA 0.272 54.187 54.000 -0.142 0.000 0.781 220 D CB 2.356 42.988 40.800 -0.279 0.000 1.575 220 D HN 0.139 nan 8.370 nan 0.000 0.482 221 T N -0.007 114.508 114.554 -0.064 0.000 2.894 221 T HA 0.449 4.800 4.350 0.002 0.000 0.309 221 T C 0.932 175.717 174.700 0.141 0.000 1.208 221 T CA 0.212 62.290 62.100 -0.038 0.000 1.016 221 T CB 1.243 69.747 68.868 -0.607 0.000 1.192 221 T HN 0.289 nan 8.240 nan 0.000 0.491 222 S N 3.133 118.875 115.700 0.071 0.000 2.425 222 S HA 0.219 4.691 4.470 0.002 0.000 0.225 222 S C 1.136 175.715 174.600 -0.035 0.000 1.024 222 S CA 0.067 58.228 58.200 -0.065 0.000 0.951 222 S CB -0.416 62.560 63.200 -0.373 0.000 0.796 222 S HN 0.680 nan 8.310 nan 0.000 0.498 223 M N 1.379 120.997 119.600 0.029 0.000 2.198 223 M HA 0.419 4.901 4.480 0.002 0.000 0.315 223 M C 1.270 177.647 176.300 0.129 0.000 1.134 223 M CA 0.263 55.647 55.300 0.140 0.000 1.171 223 M CB 0.428 33.202 32.600 0.290 0.000 1.413 223 M HN 0.412 nan 8.290 nan 0.000 0.467 224 G N -0.159 108.794 108.800 0.255 0.000 3.414 224 G HA2 0.249 4.210 3.960 0.002 0.000 0.189 224 G HA3 0.249 4.210 3.960 0.002 0.000 0.189 224 G C 0.531 175.664 174.900 0.388 0.000 1.329 224 G CA -0.404 44.881 45.100 0.308 0.000 0.851 224 G HN 0.744 nan 8.290 nan 0.000 0.671 225 M N 0.848 120.745 119.600 0.494 0.000 2.296 225 M HA 0.107 4.588 4.480 0.002 0.000 0.265 225 M C 1.018 177.719 176.300 0.668 0.000 1.064 225 M CA 1.575 57.240 55.300 0.609 0.000 1.109 225 M CB -0.140 32.739 32.600 0.466 0.000 1.396 225 M HN 0.524 nan 8.290 nan 0.000 0.430 226 T N -3.761 111.108 114.554 0.523 0.000 2.907 226 T HA 0.483 4.834 4.350 0.002 0.000 0.290 226 T C -2.589 172.343 174.700 0.387 0.000 1.066 226 T CA -1.707 60.647 62.100 0.423 0.000 1.012 226 T CB 1.366 70.362 68.868 0.214 0.000 1.184 226 T HN -0.137 nan 8.240 nan 0.000 0.522 227 P HA 0.159 nan 4.420 nan 0.000 0.242 227 P C 1.045 178.405 177.300 0.101 0.000 1.197 227 P CA -0.061 63.045 63.100 0.010 0.000 0.765 227 P CB -0.013 31.516 31.700 -0.284 0.000 0.936 228 L N -0.756 120.543 121.223 0.126 0.000 2.418 228 L HA 0.135 4.477 4.340 0.002 0.000 0.218 228 L C 0.968 177.924 176.870 0.142 0.000 1.125 228 L CA 0.769 55.683 54.840 0.122 0.000 0.835 228 L CB -0.420 41.704 42.059 0.108 0.000 0.953 228 L HN -0.094 nan 8.230 nan 0.000 0.454 229 E N -1.227 119.073 120.200 0.167 0.000 2.318 229 E HA 0.464 4.815 4.350 0.002 0.000 0.265 229 E C 0.613 177.291 176.600 0.131 0.000 1.069 229 E CA 0.328 56.827 56.400 0.164 0.000 0.893 229 E CB 0.597 30.417 29.700 0.199 0.000 1.076 229 E HN 0.277 nan 8.360 nan 0.000 0.414 230 G N 2.226 111.099 108.800 0.121 0.000 2.601 230 G HA2 -0.240 3.721 3.960 0.002 0.000 0.224 230 G HA3 -0.240 3.721 3.960 0.002 0.000 0.224 230 G C -0.436 174.536 174.900 0.119 0.000 1.171 230 G CA -0.267 44.832 45.100 -0.001 0.000 1.009 230 G HN 0.579 nan 8.290 nan 0.000 0.589 231 L N 1.314 122.572 121.223 0.058 0.000 2.483 231 L HA 0.391 4.733 4.340 0.002 0.000 0.275 231 L C 1.434 178.422 176.870 0.198 0.000 1.220 231 L CA -0.029 54.902 54.840 0.151 0.000 0.833 231 L CB 0.567 42.685 42.059 0.098 0.000 1.102 231 L HN 0.747 nan 8.230 nan 0.000 0.490 232 M N 2.502 122.243 119.600 0.236 0.000 2.235 232 M HA 0.351 4.832 4.480 0.002 0.000 0.351 232 M C -0.490 176.029 176.300 0.365 0.000 1.178 232 M CA 0.311 55.769 55.300 0.263 0.000 1.143 232 M CB 0.997 33.759 32.600 0.271 0.000 1.530 232 M HN 0.593 nan 8.290 nan 0.000 0.461 233 M N 1.959 121.710 119.600 0.251 0.000 2.708 233 M HA 0.451 4.933 4.480 0.002 0.000 0.280 233 M C 1.322 177.655 176.300 0.055 0.000 1.095 233 M CA -0.378 55.053 55.300 0.217 0.000 0.822 233 M CB 0.320 33.038 32.600 0.196 0.000 1.698 233 M HN 0.808 nan 8.290 nan 0.000 0.475 234 G N -0.180 108.629 108.800 0.014 0.000 2.459 234 G HA2 -0.186 3.775 3.960 0.002 0.000 0.217 234 G HA3 -0.186 3.775 3.960 0.002 0.000 0.217 234 G C 1.244 176.138 174.900 -0.009 0.000 1.183 234 G CA 2.012 47.088 45.100 -0.041 0.000 0.776 234 G HN 0.751 nan 8.290 nan 0.000 0.552 235 T N -3.090 111.480 114.554 0.027 0.000 3.058 235 T HA 0.385 4.736 4.350 0.002 0.000 0.278 235 T C 0.839 175.571 174.700 0.054 0.000 0.974 235 T CA -0.468 61.652 62.100 0.033 0.000 0.893 235 T CB 0.453 69.339 68.868 0.031 0.000 1.138 235 T HN 0.174 nan 8.240 nan 0.000 0.529 236 R N 1.732 122.276 120.500 0.073 0.000 2.404 236 R HA 0.522 4.863 4.340 0.002 0.000 0.291 236 R C 1.551 177.913 176.300 0.103 0.000 1.025 236 R CA 0.221 56.374 56.100 0.088 0.000 0.991 236 R CB 1.288 31.649 30.300 0.101 0.000 1.053 236 R HN 0.327 nan 8.270 nan 0.000 0.479 237 S N 1.361 117.121 115.700 0.101 0.000 2.387 237 S HA 0.021 4.492 4.470 0.002 0.000 0.226 237 S C 1.176 175.855 174.600 0.132 0.000 1.026 237 S CA 0.450 58.715 58.200 0.108 0.000 0.972 237 S CB -0.364 62.893 63.200 0.096 0.000 0.814 237 S HN 1.002 nan 8.310 nan 0.000 0.477 238 G N 1.452 110.336 108.800 0.139 0.000 2.632 238 G HA2 -0.150 3.812 3.960 0.002 0.000 0.224 238 G HA3 -0.150 3.812 3.960 0.002 0.000 0.224 238 G C -1.249 173.744 174.900 0.155 0.000 1.341 238 G CA -0.306 44.888 45.100 0.157 0.000 0.880 238 G HN 0.442 nan 8.290 nan 0.000 0.566 239 D N -0.223 120.285 120.400 0.180 0.000 2.571 239 D HA 0.337 4.979 4.640 0.002 0.000 0.231 239 D C 0.244 176.626 176.300 0.137 0.000 1.133 239 D CA 1.277 55.380 54.000 0.172 0.000 0.862 239 D CB 1.576 42.495 40.800 0.199 0.000 1.179 239 D HN 1.047 nan 8.370 nan 0.000 0.474 240 V N 2.728 122.720 119.914 0.130 0.000 2.752 240 V HA 0.040 4.161 4.120 0.002 0.000 0.302 240 V C -1.051 175.116 176.094 0.120 0.000 1.133 240 V CA -0.987 61.379 62.300 0.111 0.000 0.919 240 V CB 2.187 34.072 31.823 0.104 0.000 1.026 240 V HN 0.474 nan 8.190 nan 0.000 0.429 241 D N 4.512 124.968 120.400 0.094 0.000 2.581 241 D HA -0.098 4.543 4.640 0.002 0.000 0.238 241 D C 0.703 177.076 176.300 0.121 0.000 1.145 241 D CA 0.502 54.559 54.000 0.096 0.000 0.866 241 D CB 0.589 41.416 40.800 0.044 0.000 1.151 241 D HN 0.538 nan 8.370 nan 0.000 0.500 242 F N 3.752 123.721 119.950 0.032 0.000 2.234 242 F HA 0.042 4.570 4.527 0.002 0.000 0.299 242 F C 2.120 177.949 175.800 0.049 0.000 1.087 242 F CA 1.711 59.730 58.000 0.031 0.000 1.340 242 F CB -0.194 38.812 39.000 0.010 0.000 1.031 242 F HN 0.473 nan 8.300 nan 0.000 0.500 243 G N -0.295 108.516 108.800 0.019 0.000 2.422 243 G HA2 -0.208 3.753 3.960 0.002 0.000 0.218 243 G HA3 -0.208 3.753 3.960 0.002 0.000 0.218 243 G C 1.831 176.705 174.900 -0.044 0.000 1.146 243 G CA 0.727 45.809 45.100 -0.030 0.000 0.769 243 G HN 0.564 nan 8.290 nan 0.000 0.547 244 A N 0.565 123.365 122.820 -0.032 0.000 1.898 244 A HA 0.072 4.393 4.320 0.002 0.000 0.216 244 A C 2.410 180.010 177.584 0.026 0.000 1.181 244 A CA 1.809 53.848 52.037 0.002 0.000 0.620 244 A CB -0.302 18.687 19.000 -0.018 0.000 0.819 244 A HN 0.276 nan 8.150 nan 0.000 0.442 245 M N -0.199 119.346 119.600 -0.092 0.000 2.159 245 M HA -0.080 4.401 4.480 0.002 0.000 0.263 245 M C 2.443 178.624 176.300 -0.199 0.000 1.063 245 M CA 1.465 56.687 55.300 -0.131 0.000 1.110 245 M CB -1.604 30.886 32.600 -0.182 0.000 1.374 245 M HN 0.486 nan 8.290 nan 0.000 0.411 246 A N -1.210 121.396 122.820 -0.356 0.000 1.898 246 A HA -0.206 4.116 4.320 0.002 0.000 0.216 246 A C 2.099 179.650 177.584 -0.056 0.000 1.181 246 A CA 1.298 53.168 52.037 -0.278 0.000 0.620 246 A CB -1.227 17.572 19.000 -0.334 0.000 0.819 246 A HN 0.646 nan 8.150 nan 0.000 0.442 247 W N 0.667 121.877 121.300 -0.149 0.000 2.355 247 W HA -0.169 4.492 4.660 0.002 0.000 0.309 247 W C 1.804 178.281 176.519 -0.070 0.000 1.206 247 W CA 2.001 59.295 57.345 -0.085 0.000 1.284 247 W CB -0.206 29.215 29.460 -0.065 0.000 1.145 247 W HN 0.294 nan 8.180 nan 0.000 0.502 248 I N 0.565 121.284 120.570 0.248 0.000 2.335 248 I HA -0.338 3.833 4.170 0.002 0.000 0.251 248 I C 2.534 178.613 176.117 -0.063 0.000 1.129 248 I CA 1.353 62.724 61.300 0.119 0.000 1.402 248 I CB -0.972 37.115 38.000 0.144 0.000 1.069 248 I HN 0.111 nan 8.210 nan 0.000 0.424 249 A N 1.108 123.883 122.820 -0.075 0.000 1.873 249 A HA -0.209 4.112 4.320 0.002 0.000 0.215 249 A C 2.269 179.772 177.584 -0.135 0.000 1.186 249 A CA 1.559 53.542 52.037 -0.089 0.000 0.616 249 A CB -0.396 18.558 19.000 -0.078 0.000 0.823 249 A HN 0.347 nan 8.150 nan 0.000 0.442 250 K N -0.427 119.856 120.400 -0.196 0.000 2.283 250 K HA -0.060 4.261 4.320 0.002 0.000 0.202 250 K C 1.635 178.052 176.600 -0.305 0.000 1.048 250 K CA 1.118 57.266 56.287 -0.230 0.000 0.948 250 K CB 0.018 32.365 32.500 -0.256 0.000 0.742 250 K HN 0.383 nan 8.250 nan 0.000 0.458 251 E N 0.055 120.004 120.200 -0.420 0.000 2.140 251 E HA -0.063 4.289 4.350 0.002 0.000 0.191 251 E C 1.900 178.363 176.600 -0.227 0.000 0.973 251 E CA 1.449 57.588 56.400 -0.436 0.000 0.829 251 E CB 0.111 29.376 29.700 -0.726 0.000 0.781 251 E HN 0.406 nan 8.360 nan 0.000 0.466 252 T N -2.974 111.485 114.554 -0.159 0.000 3.069 252 T HA 0.315 4.666 4.350 0.002 0.000 0.252 252 T C 1.292 175.950 174.700 -0.070 0.000 1.053 252 T CA 0.465 62.513 62.100 -0.087 0.000 0.964 252 T CB 0.355 69.195 68.868 -0.048 0.000 1.005 252 T HN 0.178 nan 8.240 nan 0.000 0.532 253 G N 1.652 110.400 108.800 -0.087 0.000 2.323 253 G HA2 -0.238 3.723 3.960 0.002 0.000 0.292 253 G HA3 -0.238 3.723 3.960 0.002 0.000 0.292 253 G C -0.340 174.535 174.900 -0.042 0.000 1.040 253 G CA 0.148 45.210 45.100 -0.064 0.000 0.942 253 G HN 0.698 nan 8.290 nan 0.000 0.506 254 Q N -0.506 119.270 119.800 -0.040 0.000 2.215 254 Q HA 0.678 5.020 4.340 0.002 0.000 0.256 254 Q C 0.968 176.959 176.000 -0.016 0.000 0.972 254 Q CA -0.105 55.685 55.803 -0.021 0.000 0.889 254 Q CB 1.427 30.156 28.738 -0.014 0.000 1.281 254 Q HN 0.520 nan 8.270 nan 0.000 0.456 255 T N -2.417 112.135 114.554 -0.004 0.000 2.880 255 T HA 0.344 4.695 4.350 0.002 0.000 0.279 255 T C 1.074 175.784 174.700 0.015 0.000 0.990 255 T CA -0.664 61.439 62.100 0.005 0.000 0.938 255 T CB 0.323 69.197 68.868 0.009 0.000 1.206 255 T HN 0.535 nan 8.240 nan 0.000 0.573 256 L N 0.782 122.023 121.223 0.029 0.000 2.217 256 L HA -0.003 4.339 4.340 0.002 0.000 0.211 256 L C 3.141 180.035 176.870 0.040 0.000 1.107 256 L CA 1.303 56.170 54.840 0.045 0.000 0.783 256 L CB -0.596 41.502 42.059 0.066 0.000 0.919 256 L HN 0.929 nan 8.230 nan 0.000 0.442 257 S N -1.297 114.420 115.700 0.030 0.000 2.387 257 S HA -0.168 4.303 4.470 0.002 0.000 0.226 257 S C 1.521 176.135 174.600 0.023 0.000 1.026 257 S CA 0.906 59.121 58.200 0.025 0.000 0.972 257 S CB -0.287 62.924 63.200 0.018 0.000 0.814 257 S HN 0.379 nan 8.310 nan 0.000 0.477 258 D N 1.993 122.404 120.400 0.019 0.000 2.084 258 D HA -0.031 4.611 4.640 0.002 0.000 0.194 258 D C 2.073 178.386 176.300 0.023 0.000 0.990 258 D CA 1.406 55.416 54.000 0.017 0.000 0.826 258 D CB -0.257 40.549 40.800 0.010 0.000 0.971 258 D HN 0.391 nan 8.370 nan 0.000 0.453 259 L N 0.925 122.163 121.223 0.025 0.000 2.141 259 L HA -0.118 4.224 4.340 0.002 0.000 0.209 259 L C 2.422 179.318 176.870 0.043 0.000 1.094 259 L CA 0.840 55.700 54.840 0.033 0.000 0.763 259 L CB -0.363 41.714 42.059 0.030 0.000 0.908 259 L HN 0.001 nan 8.230 nan 0.000 0.437 260 E N 0.065 120.291 120.200 0.043 0.000 2.077 260 E HA -0.255 4.096 4.350 0.002 0.000 0.193 260 E C 2.321 178.945 176.600 0.040 0.000 0.989 260 E CA 1.018 57.446 56.400 0.046 0.000 0.800 260 E CB 0.034 29.758 29.700 0.040 0.000 0.746 260 E HN 0.316 nan 8.360 nan 0.000 0.452 261 R N 0.505 121.024 120.500 0.032 0.000 2.062 261 R HA -0.138 4.203 4.340 0.002 0.000 0.231 261 R C 2.329 178.649 176.300 0.034 0.000 1.136 261 R CA 1.403 57.521 56.100 0.029 0.000 0.948 261 R CB -0.278 30.036 30.300 0.023 0.000 0.845 261 R HN 0.023 nan 8.270 nan 0.000 0.430 262 V N 0.659 120.594 119.914 0.034 0.000 2.252 262 V HA -0.263 3.859 4.120 0.002 0.000 0.249 262 V C 2.383 178.504 176.094 0.044 0.000 1.056 262 V CA 1.919 64.242 62.300 0.037 0.000 1.022 262 V CB -0.414 31.431 31.823 0.037 0.000 0.641 262 V HN 0.233 nan 8.190 nan 0.000 0.445 263 V N 0.186 120.131 119.914 0.051 0.000 2.759 263 V HA -0.160 3.961 4.120 0.002 0.000 0.256 263 V C 2.061 178.193 176.094 0.063 0.000 1.080 263 V CA 1.803 64.140 62.300 0.061 0.000 1.101 263 V CB -0.721 31.145 31.823 0.070 0.000 0.698 263 V HN 0.580 nan 8.190 nan 0.000 0.477 264 N N -0.472 118.261 118.700 0.054 0.000 2.454 264 N HA 0.022 4.763 4.740 0.002 0.000 0.177 264 N C 1.625 177.164 175.510 0.048 0.000 1.049 264 N CA 0.539 53.621 53.050 0.054 0.000 0.887 264 N CB 0.361 38.876 38.487 0.047 0.000 1.095 264 N HN 0.365 nan 8.380 nan 0.000 0.446 265 K N 0.756 121.180 120.400 0.041 0.000 2.329 265 K HA 0.185 4.506 4.320 0.002 0.000 0.198 265 K C 0.658 177.277 176.600 0.031 0.000 1.085 265 K CA 0.543 56.851 56.287 0.035 0.000 0.961 265 K CB 0.346 32.864 32.500 0.030 0.000 0.971 265 K HN 0.161 nan 8.250 nan 0.000 0.502 266 E N 0.802 121.022 120.200 0.032 0.000 2.548 266 E HA 0.177 4.528 4.350 0.002 0.000 0.206 266 E C -0.033 176.587 176.600 0.033 0.000 1.005 266 E CA -0.196 56.221 56.400 0.029 0.000 0.951 266 E CB 0.923 30.640 29.700 0.028 0.000 1.035 266 E HN -0.026 nan 8.360 nan 0.000 0.470 267 S N -0.538 115.185 115.700 0.039 0.000 2.618 267 S HA 0.692 5.163 4.470 0.002 0.000 0.284 267 S C 0.876 175.503 174.600 0.044 0.000 1.102 267 S CA -0.281 57.947 58.200 0.046 0.000 0.984 267 S CB 0.790 64.025 63.200 0.058 0.000 1.280 267 S HN 0.388 nan 8.310 nan 0.000 0.525 268 G N 0.646 109.482 108.800 0.060 0.000 2.574 268 G HA2 -0.270 3.691 3.960 0.002 0.000 0.286 268 G HA3 -0.270 3.691 3.960 0.002 0.000 0.286 268 G C 0.674 175.591 174.900 0.029 0.000 1.212 268 G CA 0.471 45.609 45.100 0.064 0.000 0.979 268 G HN 0.569 nan 8.290 nan 0.000 0.557 269 L N -0.466 120.744 121.223 -0.021 0.000 2.012 269 L HA -0.086 4.255 4.340 0.002 0.000 0.210 269 L C 2.997 179.842 176.870 -0.042 0.000 1.073 269 L CA 1.888 56.686 54.840 -0.071 0.000 0.748 269 L CB -0.655 41.297 42.059 -0.177 0.000 0.891 269 L HN 0.530 nan 8.230 nan 0.000 0.431 270 L N 0.291 121.496 121.223 -0.030 0.000 1.989 270 L HA -0.107 4.235 4.340 0.002 0.000 0.211 270 L C 2.397 179.268 176.870 0.002 0.000 1.071 270 L CA 2.290 57.120 54.840 -0.016 0.000 0.749 270 L CB -1.224 40.831 42.059 -0.007 0.000 0.890 270 L HN 0.154 nan 8.230 nan 0.000 0.431 271 G N -0.290 108.519 108.800 0.015 0.000 2.446 271 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 271 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 271 G C 1.632 176.548 174.900 0.027 0.000 1.168 271 G CA 1.349 46.465 45.100 0.025 0.000 0.771 271 G HN 0.492 nan 8.290 nan 0.000 0.551 272 I N 1.384 121.970 120.570 0.025 0.000 2.233 272 I HA -0.142 4.029 4.170 0.002 0.000 0.243 272 I C 3.163 179.299 176.117 0.032 0.000 1.093 272 I CA 1.496 62.812 61.300 0.027 0.000 1.380 272 I CB -0.253 37.763 38.000 0.026 0.000 1.067 272 I HN 0.360 nan 8.210 nan 0.000 0.413 273 S N 0.768 116.479 115.700 0.018 0.000 2.428 273 S HA -0.018 4.454 4.470 0.002 0.000 0.230 273 S C 1.859 176.491 174.600 0.054 0.000 1.014 273 S CA 0.653 58.870 58.200 0.029 0.000 0.957 273 S CB -0.472 62.699 63.200 -0.049 0.000 0.784 273 S HN 0.603 nan 8.310 nan 0.000 0.499 274 G N 0.600 109.418 108.800 0.030 0.000 2.258 274 G HA2 -0.232 3.730 3.960 0.002 0.000 0.274 274 G HA3 -0.232 3.730 3.960 0.002 0.000 0.274 274 G C 0.237 175.150 174.900 0.021 0.000 1.021 274 G CA 0.793 45.916 45.100 0.037 0.000 0.798 274 G HN 0.676 nan 8.290 nan 0.000 0.507 275 L N -1.337 119.870 121.223 -0.027 0.000 2.775 275 L HA 0.756 5.097 4.340 0.002 0.000 0.175 275 L C 0.875 177.711 176.870 -0.058 0.000 1.110 275 L CA 1.823 56.622 54.840 -0.069 0.000 0.862 275 L CB 0.628 42.562 42.059 -0.208 0.000 1.381 275 L HN 0.652 nan 8.230 nan 0.000 0.499 276 S N -2.217 113.442 115.700 -0.067 0.000 2.588 276 S HA 0.412 4.883 4.470 0.002 0.000 0.269 276 S C 0.298 174.864 174.600 -0.058 0.000 1.157 276 S CA 0.124 58.293 58.200 -0.053 0.000 0.824 276 S CB 1.148 64.314 63.200 -0.056 0.000 1.126 276 S HN 0.367 nan 8.310 nan 0.000 0.464 277 S N 0.876 116.547 115.700 -0.049 0.000 2.517 277 S HA 0.178 4.649 4.470 0.002 0.000 0.214 277 S C 0.267 174.818 174.600 -0.082 0.000 0.991 277 S CA 0.047 58.210 58.200 -0.062 0.000 0.906 277 S CB -0.220 62.959 63.200 -0.035 0.000 0.789 277 S HN 0.711 nan 8.310 nan 0.000 0.513 278 D N 1.604 121.965 120.400 -0.064 0.000 2.343 278 D HA 0.154 4.796 4.640 0.002 0.000 0.255 278 D C 1.052 177.308 176.300 -0.073 0.000 1.187 278 D CA -0.167 53.797 54.000 -0.061 0.000 0.875 278 D CB 0.891 41.668 40.800 -0.039 0.000 1.136 278 D HN 0.170 nan 8.370 nan 0.000 0.469 279 L N 4.263 125.434 121.223 -0.087 0.000 2.012 279 L HA -0.201 4.140 4.340 0.002 0.000 0.210 279 L C 2.555 179.411 176.870 -0.023 0.000 1.073 279 L CA 1.139 55.934 54.840 -0.075 0.000 0.748 279 L CB -0.037 41.980 42.059 -0.071 0.000 0.891 279 L HN 0.468 nan 8.230 nan 0.000 0.431 280 R N -1.043 119.445 120.500 -0.021 0.000 2.096 280 R HA -0.195 4.147 4.340 0.002 0.000 0.240 280 R C 2.086 178.382 176.300 -0.006 0.000 1.139 280 R CA 1.683 57.776 56.100 -0.011 0.000 0.952 280 R CB -0.590 29.699 30.300 -0.018 0.000 0.854 280 R HN 0.232 nan 8.270 nan 0.000 0.436 281 V N 1.377 121.280 119.914 -0.017 0.000 2.295 281 V HA -0.229 3.892 4.120 0.002 0.000 0.246 281 V C 2.294 178.380 176.094 -0.013 0.000 1.049 281 V CA 1.701 63.989 62.300 -0.019 0.000 1.024 281 V CB -0.453 31.349 31.823 -0.035 0.000 0.648 281 V HN 0.295 nan 8.190 nan 0.000 0.447 282 L N -0.446 120.767 121.223 -0.018 0.000 2.083 282 L HA -0.177 4.165 4.340 0.002 0.000 0.209 282 L C 2.589 179.528 176.870 0.115 0.000 1.083 282 L CA 1.618 56.460 54.840 0.003 0.000 0.752 282 L CB -0.677 41.367 42.059 -0.024 0.000 0.899 282 L HN 0.389 nan 8.230 nan 0.000 0.433 283 E N 0.532 120.805 120.200 0.121 0.000 2.077 283 E HA -0.245 4.107 4.350 0.002 0.000 0.193 283 E C 2.539 179.235 176.600 0.160 0.000 0.989 283 E CA 1.684 58.194 56.400 0.184 0.000 0.800 283 E CB -0.074 29.683 29.700 0.094 0.000 0.746 283 E HN 0.512 nan 8.360 nan 0.000 0.452 284 K N 0.910 121.365 120.400 0.092 0.000 2.062 284 K HA 0.079 4.400 4.320 0.002 0.000 0.205 284 K C 2.123 178.818 176.600 0.159 0.000 1.051 284 K CA 1.185 57.527 56.287 0.091 0.000 0.941 284 K CB -0.951 31.571 32.500 0.037 0.000 0.719 284 K HN 0.198 nan 8.250 nan 0.000 0.440 285 A N 0.026 122.922 122.820 0.126 0.000 1.908 285 A HA -0.149 4.173 4.320 0.002 0.000 0.218 285 A C 2.213 179.972 177.584 0.291 0.000 1.181 285 A CA 1.840 53.954 52.037 0.129 0.000 0.627 285 A CB -0.810 18.154 19.000 -0.060 0.000 0.818 285 A HN 0.844 nan 8.150 nan 0.000 0.445 286 W N 0.444 121.800 121.300 0.092 0.000 2.355 286 W HA -0.205 4.457 4.660 0.002 0.000 0.309 286 W C 2.076 178.660 176.519 0.108 0.000 1.206 286 W CA 1.847 59.258 57.345 0.109 0.000 1.284 286 W CB -1.288 28.228 29.460 0.092 0.000 1.145 286 W HN 0.632 nan 8.180 nan 0.000 0.502 287 H N 0.209 119.348 119.070 0.116 0.000 2.390 287 H HA -0.150 4.407 4.556 0.002 0.000 0.298 287 H C 1.721 177.073 175.328 0.039 0.000 1.106 287 H CA 2.582 58.600 56.048 -0.049 0.000 1.297 287 H CB -0.248 29.474 29.762 -0.066 0.000 1.375 287 H HN 0.262 nan 8.280 nan 0.000 0.509 288 E N -1.105 119.184 120.200 0.147 0.000 2.494 288 E HA 0.089 4.441 4.350 0.002 0.000 0.193 288 E C 0.993 177.651 176.600 0.097 0.000 1.074 288 E CA 0.350 56.806 56.400 0.093 0.000 0.867 288 E CB 0.327 30.104 29.700 0.129 0.000 0.924 288 E HN 0.725 nan 8.360 nan 0.000 0.502 289 G N 1.538 110.424 108.800 0.143 0.000 2.175 289 G HA2 -0.272 3.689 3.960 0.002 0.000 0.244 289 G HA3 -0.272 3.689 3.960 0.002 0.000 0.244 289 G C 0.055 175.052 174.900 0.162 0.000 0.982 289 G CA -0.162 45.023 45.100 0.142 0.000 0.641 289 G HN 0.471 nan 8.290 nan 0.000 0.527 290 H N 1.574 120.718 119.070 0.124 0.000 3.082 290 H HA 0.475 5.032 4.556 0.002 0.000 0.275 290 H C 1.524 176.875 175.328 0.038 0.000 1.032 290 H CA 1.319 57.412 56.048 0.076 0.000 1.477 290 H CB 0.775 30.582 29.762 0.076 0.000 1.520 290 H HN 0.616 nan 8.280 nan 0.000 0.521 291 E N 5.757 125.900 120.200 -0.096 0.000 2.072 291 E HA -0.137 4.215 4.350 0.002 0.000 0.191 291 E C 2.131 178.713 176.600 -0.031 0.000 0.985 291 E CA 0.942 57.301 56.400 -0.068 0.000 0.801 291 E CB -0.227 29.415 29.700 -0.097 0.000 0.750 291 E HN 0.684 nan 8.360 nan 0.000 0.452 292 R N -0.452 120.062 120.500 0.025 0.000 2.115 292 R HA 0.068 4.410 4.340 0.002 0.000 0.230 292 R C 2.678 179.063 176.300 0.142 0.000 1.111 292 R CA 1.068 57.234 56.100 0.111 0.000 0.976 292 R CB -0.299 30.109 30.300 0.181 0.000 0.870 292 R HN 0.462 nan 8.270 nan 0.000 0.445 293 A N 1.045 124.050 122.820 0.308 0.000 1.929 293 A HA -0.152 4.170 4.320 0.002 0.000 0.216 293 A C 2.140 179.658 177.584 -0.109 0.000 1.176 293 A CA 1.028 53.086 52.037 0.036 0.000 0.628 293 A CB -0.363 18.621 19.000 -0.026 0.000 0.816 293 A HN 0.214 nan 8.150 nan 0.000 0.444 294 R N -0.200 120.141 120.500 -0.265 0.000 2.075 294 R HA -0.005 4.336 4.340 0.002 0.000 0.232 294 R C 1.817 177.801 176.300 -0.526 0.000 1.126 294 R CA 1.332 56.936 56.100 -0.826 0.000 0.963 294 R CB -0.365 29.323 30.300 -1.020 0.000 0.858 294 R HN 0.494 nan 8.270 nan 0.000 0.435 295 L N 0.411 121.478 121.223 -0.260 0.000 2.093 295 L HA -0.084 4.258 4.340 0.002 0.000 0.208 295 L C 2.759 179.578 176.870 -0.084 0.000 1.085 295 L CA 1.188 55.938 54.840 -0.149 0.000 0.755 295 L CB -0.571 41.440 42.059 -0.081 0.000 0.904 295 L HN 0.328 nan 8.230 nan 0.000 0.435 296 A N 0.531 123.313 122.820 -0.063 0.000 1.877 296 A HA -0.196 4.125 4.320 0.002 0.000 0.216 296 A C 2.207 179.808 177.584 0.029 0.000 1.186 296 A CA 1.611 53.642 52.037 -0.011 0.000 0.620 296 A CB -0.665 18.318 19.000 -0.028 0.000 0.822 296 A HN 0.331 nan 8.150 nan 0.000 0.443 297 I N -0.735 119.818 120.570 -0.028 0.000 2.179 297 I HA -0.240 3.932 4.170 0.002 0.000 0.242 297 I C 2.434 178.624 176.117 0.121 0.000 1.088 297 I CA 1.256 62.599 61.300 0.072 0.000 1.357 297 I CB -0.263 37.755 38.000 0.031 0.000 1.051 297 I HN 0.175 nan 8.210 nan 0.000 0.409 298 K N 0.407 120.781 120.400 -0.043 0.000 2.057 298 K HA -0.123 4.198 4.320 0.002 0.000 0.207 298 K C 2.130 178.805 176.600 0.124 0.000 1.049 298 K CA 1.636 57.933 56.287 0.017 0.000 0.931 298 K CB -0.678 31.768 32.500 -0.089 0.000 0.714 298 K HN 0.320 nan 8.250 nan 0.000 0.440 299 T N 1.253 115.874 114.554 0.112 0.000 2.737 299 T HA -0.124 4.228 4.350 0.002 0.000 0.265 299 T C 1.579 176.418 174.700 0.232 0.000 1.038 299 T CA 1.057 63.254 62.100 0.162 0.000 1.144 299 T CB -0.373 68.566 68.868 0.119 0.000 0.866 299 T HN 0.162 nan 8.240 nan 0.000 0.434 300 F N 2.024 122.019 119.950 0.075 0.000 2.095 300 F HA -0.148 4.380 4.527 0.002 0.000 0.298 300 F C 2.221 178.073 175.800 0.087 0.000 1.104 300 F CA 0.868 58.916 58.000 0.079 0.000 1.232 300 F CB -0.750 38.288 39.000 0.064 0.000 0.987 300 F HN -0.081 nan 8.300 nan 0.000 0.475 301 V N -0.170 119.790 119.914 0.077 0.000 2.358 301 V HA -0.312 3.810 4.120 0.002 0.000 0.246 301 V C 2.366 178.430 176.094 -0.049 0.000 1.047 301 V CA 2.283 64.572 62.300 -0.018 0.000 1.035 301 V CB -1.020 30.891 31.823 0.147 0.000 0.658 301 V HN 0.520 nan 8.190 nan 0.000 0.452 302 H N 0.812 119.874 119.070 -0.014 0.000 2.319 302 H HA -0.147 4.410 4.556 0.002 0.000 0.299 302 H C 2.446 177.672 175.328 -0.169 0.000 1.092 302 H CA 2.103 58.109 56.048 -0.070 0.000 1.302 302 H CB -0.073 29.738 29.762 0.082 0.000 1.373 302 H HN 0.277 nan 8.280 nan 0.000 0.497 303 R N -0.365 120.033 120.500 -0.170 0.000 2.115 303 R HA -0.034 4.307 4.340 0.002 0.000 0.230 303 R C 2.512 178.698 176.300 -0.190 0.000 1.111 303 R CA 1.429 57.418 56.100 -0.186 0.000 0.976 303 R CB -0.125 30.187 30.300 0.019 0.000 0.870 303 R HN 0.399 nan 8.270 nan 0.000 0.445 304 I N 0.447 120.873 120.570 -0.240 0.000 2.202 304 I HA -0.246 3.925 4.170 0.002 0.000 0.242 304 I C 2.571 178.567 176.117 -0.201 0.000 1.091 304 I CA 1.195 62.365 61.300 -0.216 0.000 1.368 304 I CB -0.373 37.443 38.000 -0.308 0.000 1.058 304 I HN 0.184 nan 8.210 nan 0.000 0.410 305 A N 0.599 123.231 122.820 -0.313 0.000 1.902 305 A HA -0.244 4.077 4.320 0.002 0.000 0.217 305 A C 2.437 179.833 177.584 -0.314 0.000 1.181 305 A CA 1.632 53.460 52.037 -0.348 0.000 0.623 305 A CB -0.641 17.926 19.000 -0.721 0.000 0.818 305 A HN 0.306 nan 8.150 nan 0.000 0.443 306 R N -1.482 118.765 120.500 -0.423 0.000 2.080 306 R HA -0.180 4.161 4.340 0.002 0.000 0.236 306 R C 2.199 178.371 176.300 -0.214 0.000 1.137 306 R CA 1.752 57.641 56.100 -0.351 0.000 0.943 306 R CB -0.401 29.607 30.300 -0.486 0.000 0.846 306 R HN 0.658 nan 8.270 nan 0.000 0.431 307 H N 0.105 119.106 119.070 -0.115 0.000 2.389 307 H HA -0.045 4.512 4.556 0.002 0.000 0.299 307 H C 2.191 177.509 175.328 -0.016 0.000 1.081 307 H CA 1.436 57.479 56.048 -0.009 0.000 1.345 307 H CB -0.048 29.677 29.762 -0.063 0.000 1.393 307 H HN 0.252 nan 8.280 nan 0.000 0.520 308 I N 0.329 120.897 120.570 -0.005 0.000 2.179 308 I HA -0.264 3.907 4.170 0.002 0.000 0.242 308 I C 2.724 178.848 176.117 0.010 0.000 1.088 308 I CA 1.075 62.343 61.300 -0.053 0.000 1.357 308 I CB -0.258 37.680 38.000 -0.103 0.000 1.051 308 I HN 0.157 nan 8.210 nan 0.000 0.409 309 A N 0.753 123.568 122.820 -0.008 0.000 1.898 309 A HA -0.095 4.227 4.320 0.002 0.000 0.216 309 A C 2.427 180.028 177.584 0.028 0.000 1.181 309 A CA 1.753 53.790 52.037 0.000 0.000 0.620 309 A CB -1.381 17.606 19.000 -0.022 0.000 0.819 309 A HN 0.456 nan 8.150 nan 0.000 0.442 310 G N -1.125 107.705 108.800 0.049 0.000 2.446 310 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 310 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 310 G C 1.392 176.329 174.900 0.061 0.000 1.168 310 G CA 1.358 46.489 45.100 0.051 0.000 0.771 310 G HN 0.657 nan 8.290 nan 0.000 0.551 311 H N 0.640 119.712 119.070 0.004 0.000 2.457 311 H HA 0.191 4.748 4.556 0.002 0.000 0.294 311 H C 2.754 178.065 175.328 -0.027 0.000 1.064 311 H CA 0.939 56.978 56.048 -0.015 0.000 1.330 311 H CB -0.169 29.577 29.762 -0.026 0.000 1.395 311 H HN 0.391 nan 8.280 nan 0.000 0.541 312 A N 0.664 123.534 122.820 0.083 0.000 2.070 312 A HA -0.075 4.247 4.320 0.002 0.000 0.220 312 A C 2.466 180.053 177.584 0.005 0.000 1.159 312 A CA 1.238 53.292 52.037 0.028 0.000 0.656 312 A CB -0.845 18.161 19.000 0.010 0.000 0.800 312 A HN 0.462 nan 8.150 nan 0.000 0.453 313 A N -0.749 122.068 122.820 -0.005 0.000 2.125 313 A HA 0.003 4.324 4.320 0.002 0.000 0.219 313 A C 2.105 179.675 177.584 -0.024 0.000 1.156 313 A CA 1.645 53.670 52.037 -0.020 0.000 0.671 313 A CB -0.471 18.509 19.000 -0.034 0.000 0.794 313 A HN 0.392 nan 8.150 nan 0.000 0.459 314 S N -0.645 115.038 115.700 -0.029 0.000 2.593 314 S HA 0.324 4.795 4.470 0.002 0.000 0.217 314 S C 0.353 174.964 174.600 0.018 0.000 0.966 314 S CA -0.097 58.086 58.200 -0.028 0.000 0.914 314 S CB -0.278 62.885 63.200 -0.062 0.000 0.776 314 S HN 0.435 nan 8.310 nan 0.000 0.523 315 L N 1.784 123.023 121.223 0.027 0.000 2.344 315 L HA 0.439 4.781 4.340 0.002 0.000 0.272 315 L C 1.591 178.498 176.870 0.062 0.000 1.035 315 L CA -0.868 54.005 54.840 0.055 0.000 0.807 315 L CB 0.827 42.877 42.059 -0.015 0.000 1.237 315 L HN 0.264 nan 8.230 nan 0.000 0.442 316 H N 1.001 120.068 119.070 -0.005 0.000 2.482 316 H HA 0.165 4.722 4.556 0.002 0.000 0.286 316 H C 0.367 175.695 175.328 -0.000 0.000 1.017 316 H CA 0.122 56.166 56.048 -0.006 0.000 1.322 316 H CB 0.433 30.191 29.762 -0.008 0.000 1.426 316 H HN 0.481 nan 8.280 nan 0.000 0.546 317 R N 0.357 120.510 120.500 -0.578 0.000 2.584 317 R HA 0.335 4.676 4.340 0.002 0.000 0.276 317 R C -1.899 174.244 176.300 -0.262 0.000 1.046 317 R CA -0.969 54.907 56.100 -0.373 0.000 0.906 317 R CB 1.974 32.030 30.300 -0.406 0.000 1.215 317 R HN 0.124 nan 8.270 nan 0.000 0.449 318 L N 4.696 125.840 121.223 -0.131 0.000 2.259 318 L HA 0.342 4.683 4.340 0.002 0.000 0.288 318 L C -0.104 176.733 176.870 -0.056 0.000 1.051 318 L CA 0.340 55.134 54.840 -0.078 0.000 0.824 318 L CB 1.165 43.196 42.059 -0.046 0.000 1.206 318 L HN 0.720 nan 8.230 nan 0.000 0.429 319 D N 3.252 123.626 120.400 -0.043 0.000 2.323 319 D HA 0.249 4.891 4.640 0.002 0.000 0.218 319 D C 0.633 176.929 176.300 -0.006 0.000 0.973 319 D CA 0.869 54.859 54.000 -0.015 0.000 0.890 319 D CB 0.834 41.639 40.800 0.008 0.000 1.011 319 D HN 0.607 nan 8.370 nan 0.000 0.499 320 G N -0.032 108.761 108.800 -0.012 0.000 2.677 320 G HA2 0.595 4.557 3.960 0.002 0.000 0.291 320 G HA3 0.595 4.557 3.960 0.002 0.000 0.291 320 G C -1.614 173.257 174.900 -0.049 0.000 1.435 320 G CA -0.619 44.469 45.100 -0.020 0.000 0.826 320 G HN -0.017 nan 8.290 nan 0.000 0.491 321 I N 1.463 121.993 120.570 -0.066 0.000 2.447 321 I HA 0.383 4.554 4.170 0.002 0.000 0.287 321 I C -0.785 175.218 176.117 -0.191 0.000 1.023 321 I CA -0.815 60.389 61.300 -0.160 0.000 1.083 321 I CB 1.921 39.815 38.000 -0.177 0.000 1.245 321 I HN 0.139 nan 8.210 nan 0.000 0.434 322 I N 5.896 126.320 120.570 -0.243 0.000 2.404 322 I HA 0.419 4.590 4.170 0.002 0.000 0.293 322 I C -0.562 175.391 176.117 -0.274 0.000 0.992 322 I CA -0.574 60.632 61.300 -0.157 0.000 1.149 322 I CB 1.258 39.209 38.000 -0.082 0.000 1.315 322 I HN 0.301 nan 8.210 nan 0.000 0.446 323 F N 3.261 123.205 119.950 -0.010 0.000 2.421 323 F HA 0.637 5.166 4.527 0.002 0.000 0.337 323 F C 0.771 176.548 175.800 -0.039 0.000 1.105 323 F CA -0.209 57.778 58.000 -0.022 0.000 1.049 323 F CB 2.019 41.006 39.000 -0.021 0.000 1.139 323 F HN 0.444 nan 8.300 nan 0.000 0.479 324 T N 0.962 115.568 114.554 0.087 0.000 2.762 324 T HA 0.699 5.050 4.350 0.002 0.000 0.301 324 T C -0.626 173.936 174.700 -0.230 0.000 1.299 324 T CA 0.109 62.190 62.100 -0.032 0.000 1.005 324 T CB 1.319 70.177 68.868 -0.016 0.000 1.377 324 T HN 1.338 nan 8.240 nan 0.000 0.504 325 G N -0.156 108.470 108.800 -0.291 0.000 2.663 325 G HA2 0.229 4.190 3.960 0.002 0.000 0.686 325 G HA3 0.229 4.190 3.960 0.002 0.000 0.686 325 G C 0.890 175.679 174.900 -0.184 0.000 1.288 325 G CA 0.078 44.913 45.100 -0.441 0.000 0.836 325 G HN 1.479 nan 8.290 nan 0.000 0.584 326 G N -0.609 108.111 108.800 -0.132 0.000 2.505 326 G HA2 -0.129 3.833 3.960 0.002 0.000 0.220 326 G HA3 -0.129 3.833 3.960 0.002 0.000 0.220 326 G C 1.838 176.716 174.900 -0.036 0.000 1.145 326 G CA 1.821 46.885 45.100 -0.060 0.000 0.761 326 G HN 0.887 nan 8.290 nan 0.000 0.571 327 I N 0.774 121.331 120.570 -0.023 0.000 2.277 327 I HA 0.034 4.205 4.170 0.002 0.000 0.243 327 I C 3.064 179.200 176.117 0.032 0.000 1.094 327 I CA 0.851 62.170 61.300 0.032 0.000 1.393 327 I CB -0.434 37.637 38.000 0.117 0.000 1.078 327 I HN 0.231 nan 8.210 nan 0.000 0.417 328 G N 0.312 109.130 108.800 0.030 0.000 2.443 328 G HA2 -0.184 3.777 3.960 0.002 0.000 0.219 328 G HA3 -0.184 3.777 3.960 0.002 0.000 0.219 328 G C 1.504 176.423 174.900 0.032 0.000 1.131 328 G CA 0.507 45.656 45.100 0.081 0.000 0.775 328 G HN 0.405 nan 8.290 nan 0.000 0.547 329 E N 0.065 120.265 120.200 -0.000 0.000 2.190 329 E HA 0.028 4.379 4.350 0.002 0.000 0.191 329 E C 1.721 178.314 176.600 -0.012 0.000 0.978 329 E CA 0.418 56.817 56.400 -0.001 0.000 0.839 329 E CB 0.159 29.853 29.700 -0.010 0.000 0.787 329 E HN 0.315 nan 8.360 nan 0.000 0.473 330 N N -0.151 118.538 118.700 -0.018 0.000 2.273 330 N HA -0.001 4.741 4.740 0.002 0.000 0.192 330 N C 0.098 175.593 175.510 -0.026 0.000 1.132 330 N CA 0.140 53.178 53.050 -0.019 0.000 0.887 330 N CB 1.035 39.513 38.487 -0.016 0.000 1.048 330 N HN -0.142 nan 8.380 nan 0.000 0.490 331 S N 1.468 117.152 115.700 -0.028 0.000 2.485 331 S HA 0.223 4.694 4.470 0.002 0.000 0.312 331 S C 1.504 176.065 174.600 -0.065 0.000 1.102 331 S CA -0.445 57.740 58.200 -0.024 0.000 1.066 331 S CB 0.216 63.428 63.200 0.021 0.000 1.102 331 S HN -0.099 nan 8.310 nan 0.000 0.519 332 V N 6.273 126.151 119.914 -0.061 0.000 2.295 332 V HA -0.142 3.979 4.120 0.002 0.000 0.246 332 V C 2.250 178.299 176.094 -0.074 0.000 1.049 332 V CA 1.785 64.037 62.300 -0.080 0.000 1.024 332 V CB -0.701 31.082 31.823 -0.066 0.000 0.648 332 V HN 0.786 nan 8.190 nan 0.000 0.447 333 L N -0.284 120.918 121.223 -0.035 0.000 2.005 333 L HA -0.100 4.241 4.340 0.002 0.000 0.207 333 L C 2.270 179.161 176.870 0.036 0.000 1.072 333 L CA 1.893 56.734 54.840 0.002 0.000 0.744 333 L CB -0.590 41.485 42.059 0.028 0.000 0.895 333 L HN 0.126 nan 8.230 nan 0.000 0.433 334 I N -0.180 120.425 120.570 0.057 0.000 2.163 334 I HA -0.297 3.874 4.170 0.002 0.000 0.243 334 I C 2.716 178.799 176.117 -0.058 0.000 1.085 334 I CA 1.443 62.793 61.300 0.083 0.000 1.347 334 I CB -1.222 36.874 38.000 0.160 0.000 1.044 334 I HN 0.378 nan 8.210 nan 0.000 0.408 335 R N 0.271 120.631 120.500 -0.234 0.000 2.083 335 R HA -0.251 4.090 4.340 0.002 0.000 0.237 335 R C 2.253 178.386 176.300 -0.279 0.000 1.137 335 R CA 1.863 57.623 56.100 -0.567 0.000 0.951 335 R CB -0.482 29.379 30.300 -0.732 0.000 0.851 335 R HN 0.436 nan 8.270 nan 0.000 0.434 336 Q N 1.157 120.872 119.800 -0.143 0.000 2.030 336 Q HA -0.156 4.186 4.340 0.002 0.000 0.204 336 Q C 2.069 178.082 176.000 0.022 0.000 0.986 336 Q CA 1.607 57.381 55.803 -0.049 0.000 0.843 336 Q CB -0.223 28.497 28.738 -0.031 0.000 0.904 336 Q HN 0.328 nan 8.270 nan 0.000 0.420 337 L N -0.404 120.855 121.223 0.060 0.000 2.046 337 L HA -0.178 4.163 4.340 0.002 0.000 0.208 337 L C 2.428 179.390 176.870 0.153 0.000 1.077 337 L CA 0.950 55.867 54.840 0.129 0.000 0.747 337 L CB -0.571 41.599 42.059 0.185 0.000 0.896 337 L HN 0.183 nan 8.230 nan 0.000 0.432 338 V N 0.286 120.268 119.914 0.114 0.000 2.295 338 V HA -0.292 3.829 4.120 0.002 0.000 0.246 338 V C 2.331 178.530 176.094 0.176 0.000 1.049 338 V CA 1.882 64.265 62.300 0.138 0.000 1.024 338 V CB -0.280 31.656 31.823 0.189 0.000 0.648 338 V HN 0.315 nan 8.190 nan 0.000 0.447 339 I N -0.214 120.452 120.570 0.160 0.000 2.286 339 I HA -0.231 3.941 4.170 0.002 0.000 0.248 339 I C 2.455 178.647 176.117 0.126 0.000 1.115 339 I CA 1.573 62.966 61.300 0.154 0.000 1.392 339 I CB -0.413 37.658 38.000 0.119 0.000 1.065 339 I HN 0.398 nan 8.210 nan 0.000 0.418 340 E N -0.478 119.791 120.200 0.115 0.000 2.274 340 E HA -0.214 4.137 4.350 0.002 0.000 0.194 340 E C 1.660 178.337 176.600 0.127 0.000 0.996 340 E CA 0.534 56.992 56.400 0.097 0.000 0.840 340 E CB -0.111 29.634 29.700 0.075 0.000 0.772 340 E HN 0.458 nan 8.360 nan 0.000 0.491 341 H N 0.096 119.204 119.070 0.063 0.000 2.547 341 H HA 0.122 4.680 4.556 0.002 0.000 0.266 341 H C 0.685 176.041 175.328 0.047 0.000 0.988 341 H CA 0.513 56.598 56.048 0.062 0.000 1.147 341 H CB 0.188 29.992 29.762 0.070 0.000 1.365 341 H HN 0.104 nan 8.280 nan 0.000 0.589 342 L N -0.740 120.605 121.223 0.204 0.000 3.289 342 L HA 0.265 4.606 4.340 0.002 0.000 0.291 342 L C 2.050 178.975 176.870 0.091 0.000 1.279 342 L CA 0.112 55.033 54.840 0.134 0.000 1.025 342 L CB 0.797 42.913 42.059 0.095 0.000 1.413 342 L HN 0.148 nan 8.230 nan 0.000 0.593 343 G N 0.038 108.888 108.800 0.082 0.000 2.462 343 G HA2 -0.223 3.738 3.960 0.002 0.000 0.220 343 G HA3 -0.223 3.738 3.960 0.002 0.000 0.220 343 G C 1.436 176.362 174.900 0.043 0.000 1.121 343 G CA 0.975 46.107 45.100 0.053 0.000 0.758 343 G HN 0.229 nan 8.290 nan 0.000 0.559 344 V N 0.455 120.399 119.914 0.050 0.000 2.568 344 V HA -0.012 4.110 4.120 0.002 0.000 0.253 344 V C 2.443 178.555 176.094 0.030 0.000 1.072 344 V CA 1.363 63.686 62.300 0.038 0.000 1.084 344 V CB -0.120 31.729 31.823 0.045 0.000 0.676 344 V HN 0.425 nan 8.190 nan 0.000 0.469 345 L N 0.192 121.435 121.223 0.034 0.000 2.591 345 L HA 0.348 4.689 4.340 0.002 0.000 0.228 345 L C 1.588 178.471 176.870 0.021 0.000 1.133 345 L CA 0.751 55.605 54.840 0.023 0.000 0.880 345 L CB -0.388 41.684 42.059 0.021 0.000 1.033 345 L HN 0.520 nan 8.230 nan 0.000 0.450 346 G N 0.802 109.617 108.800 0.025 0.000 2.160 346 G HA2 -0.246 3.715 3.960 0.002 0.000 0.244 346 G HA3 -0.246 3.715 3.960 0.002 0.000 0.244 346 G C 0.125 175.040 174.900 0.025 0.000 1.022 346 G CA -0.294 44.819 45.100 0.022 0.000 0.741 346 G HN 0.216 nan 8.290 nan 0.000 0.508 347 L N 0.513 121.757 121.223 0.035 0.000 2.371 347 L HA 0.563 4.904 4.340 0.002 0.000 0.272 347 L C 0.395 177.289 176.870 0.039 0.000 1.124 347 L CA -0.011 54.854 54.840 0.041 0.000 0.816 347 L CB 1.210 43.305 42.059 0.059 0.000 1.129 347 L HN 0.127 nan 8.230 nan 0.000 0.448 348 T N 3.743 118.318 114.554 0.035 0.000 2.840 348 T HA 0.429 4.780 4.350 0.002 0.000 0.287 348 T C -0.529 174.188 174.700 0.028 0.000 0.991 348 T CA -0.432 61.684 62.100 0.028 0.000 0.964 348 T CB 1.763 70.642 68.868 0.020 0.000 0.954 348 T HN 0.251 nan 8.240 nan 0.000 0.438 349 L N 3.031 124.268 121.223 0.025 0.000 2.334 349 L HA 0.531 4.872 4.340 0.002 0.000 0.277 349 L C -0.101 176.772 176.870 0.004 0.000 1.075 349 L CA -0.186 54.664 54.840 0.017 0.000 0.804 349 L CB 0.993 43.059 42.059 0.012 0.000 1.174 349 L HN 0.510 nan 8.230 nan 0.000 0.438 350 D N 3.677 124.076 120.400 -0.002 0.000 2.485 350 D HA 0.113 4.754 4.640 0.002 0.000 0.229 350 D C 0.990 177.276 176.300 -0.024 0.000 1.101 350 D CA -0.216 53.777 54.000 -0.011 0.000 0.906 350 D CB 1.242 42.035 40.800 -0.011 0.000 1.019 350 D HN 0.431 nan 8.370 nan 0.000 0.516 351 V N 3.633 123.533 119.914 -0.024 0.000 2.324 351 V HA -0.249 3.873 4.120 0.002 0.000 0.250 351 V C 2.314 178.381 176.094 -0.045 0.000 1.060 351 V CA 1.582 63.862 62.300 -0.034 0.000 1.042 351 V CB -0.391 31.414 31.823 -0.029 0.000 0.650 351 V HN 0.462 nan 8.190 nan 0.000 0.450 352 E N -0.456 119.718 120.200 -0.043 0.000 2.110 352 E HA -0.165 4.187 4.350 0.002 0.000 0.193 352 E C 2.111 178.666 176.600 -0.075 0.000 0.988 352 E CA 1.235 57.603 56.400 -0.054 0.000 0.804 352 E CB -0.234 29.439 29.700 -0.045 0.000 0.745 352 E HN 0.339 nan 8.360 nan 0.000 0.458 353 M N -0.108 119.452 119.600 -0.066 0.000 2.200 353 M HA -0.044 4.438 4.480 0.002 0.000 0.265 353 M C 1.837 178.086 176.300 -0.085 0.000 1.066 353 M CA 1.082 56.334 55.300 -0.080 0.000 1.127 353 M CB -1.066 31.505 32.600 -0.050 0.000 1.379 353 M HN 0.080 nan 8.290 nan 0.000 0.420 354 N N 0.972 119.631 118.700 -0.069 0.000 2.396 354 N HA -0.093 4.648 4.740 0.002 0.000 0.180 354 N C 1.648 177.108 175.510 -0.084 0.000 1.028 354 N CA 1.703 54.708 53.050 -0.076 0.000 0.893 354 N CB 0.025 38.467 38.487 -0.075 0.000 0.967 354 N HN 0.349 nan 8.380 nan 0.000 0.440 355 K N 0.021 120.370 120.400 -0.084 0.000 2.228 355 K HA 0.063 4.385 4.320 0.002 0.000 0.202 355 K C 0.766 177.313 176.600 -0.089 0.000 1.051 355 K CA 0.653 56.892 56.287 -0.080 0.000 0.960 355 K CB -0.582 31.875 32.500 -0.071 0.000 0.743 355 K HN 0.280 nan 8.250 nan 0.000 0.458 356 Q N 1.357 121.073 119.800 -0.139 0.000 2.283 356 Q HA 0.090 4.431 4.340 0.002 0.000 0.301 356 Q C -2.134 173.841 176.000 -0.043 0.000 1.063 356 Q CA -1.669 54.014 55.803 -0.200 0.000 0.952 356 Q CB 0.558 29.013 28.738 -0.472 0.000 1.166 356 Q HN 0.401 nan 8.270 nan 0.000 0.381 357 P HA 0.010 nan 4.420 nan 0.000 0.272 357 P C 0.399 177.776 177.300 0.129 0.000 1.240 357 P CA -0.270 62.883 63.100 0.089 0.000 0.791 357 P CB 0.708 32.462 31.700 0.090 0.000 0.978 358 N N 0.498 119.236 118.700 0.063 0.000 2.513 358 N HA -0.147 4.594 4.740 0.002 0.000 0.187 358 N C 1.562 177.101 175.510 0.049 0.000 1.056 358 N CA 1.377 54.458 53.050 0.051 0.000 0.907 358 N CB -0.547 37.951 38.487 0.018 0.000 0.954 358 N HN 0.365 nan 8.380 nan 0.000 0.445 359 S N -1.401 114.320 115.700 0.034 0.000 2.469 359 S HA -0.133 4.339 4.470 0.002 0.000 0.238 359 S C 1.386 175.918 174.600 -0.113 0.000 0.998 359 S CA 0.731 58.901 58.200 -0.051 0.000 0.957 359 S CB -0.577 62.563 63.200 -0.099 0.000 0.764 359 S HN 0.456 nan 8.310 nan 0.000 0.514 360 H N 1.814 120.881 119.070 -0.006 0.000 2.547 360 H HA 0.242 4.800 4.556 0.002 0.000 0.266 360 H C 1.922 177.252 175.328 0.002 0.000 0.988 360 H CA 0.345 56.391 56.048 -0.003 0.000 1.147 360 H CB -0.561 29.198 29.762 -0.005 0.000 1.365 360 H HN 0.609 nan 8.280 nan 0.000 0.589 361 G N 1.801 110.646 108.800 0.076 0.000 2.594 361 G HA2 -0.339 3.622 3.960 0.002 0.000 0.297 361 G HA3 -0.339 3.622 3.960 0.002 0.000 0.297 361 G C -0.132 174.805 174.900 0.062 0.000 1.273 361 G CA -0.068 45.065 45.100 0.055 0.000 0.974 361 G HN 0.498 nan 8.290 nan 0.000 0.552 362 E N 1.902 122.131 120.200 0.049 0.000 2.406 362 E HA 0.330 4.681 4.350 0.002 0.000 0.258 362 E C 0.887 177.512 176.600 0.043 0.000 1.043 362 E CA 0.659 57.083 56.400 0.039 0.000 0.929 362 E CB 0.105 29.818 29.700 0.022 0.000 0.969 362 E HN 0.675 nan 8.360 nan 0.000 0.462 363 R N 2.388 122.914 120.500 0.043 0.000 2.668 363 R HA 0.489 4.830 4.340 0.002 0.000 0.272 363 R C -0.986 175.333 176.300 0.032 0.000 1.019 363 R CA -0.858 55.265 56.100 0.038 0.000 0.894 363 R CB 0.965 31.291 30.300 0.043 0.000 1.228 363 R HN 0.301 nan 8.270 nan 0.000 0.460 364 I N 3.612 124.196 120.570 0.024 0.000 2.365 364 I HA 0.215 4.386 4.170 0.002 0.000 0.291 364 I C 1.303 177.431 176.117 0.018 0.000 1.004 364 I CA -0.615 60.701 61.300 0.026 0.000 1.311 364 I CB 1.552 39.564 38.000 0.020 0.000 1.401 364 I HN 0.717 nan 8.210 nan 0.000 0.491 365 I N 1.776 122.364 120.570 0.030 0.000 4.081 365 I HA 0.241 4.412 4.170 0.002 0.000 0.333 365 I C 0.391 176.518 176.117 0.018 0.000 1.413 365 I CA -0.250 61.057 61.300 0.012 0.000 1.110 365 I CB 0.201 38.203 38.000 0.003 0.000 1.082 365 I HN 0.444 nan 8.210 nan 0.000 0.402 366 S N 1.340 117.057 115.700 0.030 0.000 2.608 366 S HA 0.848 5.319 4.470 0.002 0.000 0.291 366 S C 0.215 174.825 174.600 0.017 0.000 1.146 366 S CA -0.425 57.792 58.200 0.029 0.000 1.043 366 S CB 2.162 65.387 63.200 0.041 0.000 1.037 366 S HN 0.347 nan 8.310 nan 0.000 0.520 367 A N 1.729 124.558 122.820 0.014 0.000 2.259 367 A HA 0.422 4.743 4.320 0.002 0.000 0.278 367 A C 1.210 178.801 177.584 0.011 0.000 1.107 367 A CA -0.806 51.236 52.037 0.009 0.000 0.828 367 A CB -0.156 18.848 19.000 0.007 0.000 1.111 367 A HN 0.920 nan 8.150 nan 0.000 0.498 368 N N 0.299 119.004 118.700 0.008 0.000 2.084 368 N HA -0.097 4.644 4.740 0.002 0.000 0.190 368 N C -0.964 174.552 175.510 0.010 0.000 1.030 368 N CA 1.813 54.868 53.050 0.009 0.000 0.849 368 N CB -1.687 36.804 38.487 0.007 0.000 1.012 368 N HN 0.436 nan 8.380 nan 0.000 0.423 369 P HA -0.049 nan 4.420 nan 0.000 0.222 369 P C 0.358 177.664 177.300 0.011 0.000 1.142 369 P CA 0.573 63.679 63.100 0.009 0.000 0.788 369 P CB 0.002 31.707 31.700 0.009 0.000 0.767 370 S N -0.700 115.008 115.700 0.014 0.000 2.575 370 S HA 0.096 4.567 4.470 0.002 0.000 0.295 370 S C 1.723 176.332 174.600 0.014 0.000 1.267 370 S CA 0.450 58.661 58.200 0.017 0.000 1.074 370 S CB 0.352 63.565 63.200 0.022 0.000 0.829 370 S HN 0.238 nan 8.310 nan 0.000 0.497 371 Q N 3.978 123.786 119.800 0.014 0.000 2.172 371 Q HA 0.175 4.516 4.340 0.002 0.000 0.200 371 Q C 0.660 176.664 176.000 0.007 0.000 0.964 371 Q CA 1.503 57.311 55.803 0.009 0.000 0.855 371 Q CB -0.256 28.486 28.738 0.007 0.000 0.918 371 Q HN 0.674 nan 8.270 nan 0.000 0.444 372 V N 0.716 120.637 119.914 0.012 0.000 2.604 372 V HA 0.436 4.557 4.120 0.002 0.000 0.305 372 V C -0.205 175.900 176.094 0.018 0.000 1.043 372 V CA -0.941 61.365 62.300 0.009 0.000 0.888 372 V CB 1.981 33.808 31.823 0.006 0.000 0.995 372 V HN 0.568 nan 8.190 nan 0.000 0.429 373 I N 3.157 123.736 120.570 0.016 0.000 2.529 373 I HA 0.265 4.436 4.170 0.002 0.000 0.284 373 I C -0.182 175.954 176.117 0.032 0.000 1.082 373 I CA 0.184 61.497 61.300 0.023 0.000 1.406 373 I CB 0.756 38.767 38.000 0.018 0.000 1.405 373 I HN 0.537 nan 8.210 nan 0.000 0.548 374 C N 5.610 124.944 119.300 0.056 0.000 2.456 374 C HA 0.929 5.390 4.460 0.002 0.000 0.325 374 C C 0.305 175.358 174.990 0.104 0.000 1.217 374 C CA -0.294 58.785 59.018 0.102 0.000 1.687 374 C CB 0.826 28.663 27.740 0.163 0.000 2.270 374 C HN 0.908 nan 8.230 nan 0.000 0.499 375 A N 2.095 124.997 122.820 0.136 0.000 2.609 375 A HA 0.868 5.189 4.320 0.002 0.000 0.291 375 A C -1.681 176.005 177.584 0.170 0.000 1.096 375 A CA -0.366 51.738 52.037 0.112 0.000 0.684 375 A CB 0.972 20.003 19.000 0.050 0.000 1.282 375 A HN 0.650 nan 8.150 nan 0.000 0.412 376 V N 1.142 121.128 119.914 0.119 0.000 2.448 376 V HA 0.546 4.668 4.120 0.002 0.000 0.295 376 V C -0.714 175.425 176.094 0.075 0.000 1.025 376 V CA -0.129 62.246 62.300 0.124 0.000 0.859 376 V CB 1.276 33.148 31.823 0.081 0.000 0.988 376 V HN 0.641 nan 8.190 nan 0.000 0.431 377 I N 6.633 127.244 120.570 0.068 0.000 2.476 377 I HA 0.360 4.531 4.170 0.002 0.000 0.281 377 I C -2.608 173.553 176.117 0.074 0.000 1.040 377 I CA -1.991 59.340 61.300 0.052 0.000 1.094 377 I CB 2.736 40.743 38.000 0.011 0.000 1.219 377 I HN 0.421 nan 8.210 nan 0.000 0.450 378 P HA -0.008 nan 4.420 nan 0.000 0.265 378 P C -0.084 177.291 177.300 0.125 0.000 1.193 378 P CA 0.249 63.389 63.100 0.066 0.000 0.765 378 P CB 0.593 32.323 31.700 0.049 0.000 0.823 379 T N 2.591 117.185 114.554 0.067 0.000 2.899 379 T HA 0.288 4.639 4.350 0.002 0.000 0.284 379 T C -0.102 174.494 174.700 -0.173 0.000 1.004 379 T CA -0.305 61.832 62.100 0.061 0.000 1.043 379 T CB -0.127 68.780 68.868 0.065 0.000 1.013 379 T HN 0.278 nan 8.240 nan 0.000 0.518 380 N N 2.258 120.591 118.700 -0.612 0.000 2.710 380 N HA 0.165 4.906 4.740 0.002 0.000 0.244 380 N C 0.371 175.460 175.510 -0.702 0.000 1.321 380 N CA -0.235 52.431 53.050 -0.640 0.000 0.758 380 N CB 1.097 39.177 38.487 -0.678 0.000 1.284 380 N HN 0.717 nan 8.380 nan 0.000 0.530 381 E N 0.500 120.482 120.200 -0.363 0.000 2.150 381 E HA -0.136 4.215 4.350 0.002 0.000 0.193 381 E C 0.572 177.049 176.600 -0.205 0.000 0.985 381 E CA 1.174 57.425 56.400 -0.248 0.000 0.814 381 E CB 0.430 30.047 29.700 -0.139 0.000 0.752 381 E HN 0.464 nan 8.360 nan 0.000 0.466 382 E N 1.079 121.165 120.200 -0.190 0.000 2.077 382 E HA -0.175 4.176 4.350 0.002 0.000 0.193 382 E C 1.812 178.328 176.600 -0.140 0.000 0.989 382 E CA 0.994 57.308 56.400 -0.143 0.000 0.800 382 E CB -0.046 29.580 29.700 -0.124 0.000 0.746 382 E HN 0.095 nan 8.360 nan 0.000 0.452 383 K N -0.053 120.233 120.400 -0.191 0.000 2.057 383 K HA -0.129 4.193 4.320 0.002 0.000 0.206 383 K C 2.081 178.634 176.600 -0.079 0.000 1.050 383 K CA 1.245 57.452 56.287 -0.134 0.000 0.935 383 K CB -0.071 32.334 32.500 -0.158 0.000 0.715 383 K HN 0.058 nan 8.250 nan 0.000 0.439 384 M N 1.251 120.771 119.600 -0.134 0.000 2.117 384 M HA -0.095 4.386 4.480 0.002 0.000 0.262 384 M C 1.652 177.944 176.300 -0.014 0.000 1.065 384 M CA 1.527 56.830 55.300 0.004 0.000 1.114 384 M CB -0.116 32.488 32.600 0.007 0.000 1.361 384 M HN 0.211 nan 8.290 nan 0.000 0.408 385 I N -0.259 120.276 120.570 -0.058 0.000 2.226 385 I HA -0.260 3.912 4.170 0.002 0.000 0.245 385 I C 2.384 178.478 176.117 -0.038 0.000 1.100 385 I CA 1.155 62.423 61.300 -0.054 0.000 1.374 385 I CB -0.741 37.207 38.000 -0.086 0.000 1.057 385 I HN 0.402 nan 8.210 nan 0.000 0.413 386 A N 0.859 123.654 122.820 -0.041 0.000 1.898 386 A HA -0.137 4.184 4.320 0.002 0.000 0.216 386 A C 2.288 179.875 177.584 0.006 0.000 1.181 386 A CA 1.272 53.293 52.037 -0.027 0.000 0.620 386 A CB -0.813 18.168 19.000 -0.032 0.000 0.819 386 A HN 0.364 nan 8.150 nan 0.000 0.442 387 L N -0.498 120.738 121.223 0.022 0.000 2.079 387 L HA -0.212 4.129 4.340 0.002 0.000 0.210 387 L C 2.058 178.970 176.870 0.069 0.000 1.081 387 L CA 1.460 56.330 54.840 0.049 0.000 0.752 387 L CB -0.585 41.511 42.059 0.061 0.000 0.896 387 L HN 0.304 nan 8.230 nan 0.000 0.433 388 D N -0.053 120.380 120.400 0.055 0.000 2.117 388 D HA -0.119 4.522 4.640 0.002 0.000 0.198 388 D C 2.245 178.606 176.300 0.100 0.000 0.982 388 D CA 1.424 55.473 54.000 0.081 0.000 0.828 388 D CB -0.055 40.777 40.800 0.053 0.000 0.967 388 D HN 0.282 nan 8.370 nan 0.000 0.464 389 A N 0.732 123.580 122.820 0.047 0.000 1.877 389 A HA -0.150 4.172 4.320 0.002 0.000 0.216 389 A C 2.374 179.980 177.584 0.036 0.000 1.186 389 A CA 1.005 53.058 52.037 0.027 0.000 0.620 389 A CB -0.792 18.200 19.000 -0.013 0.000 0.822 389 A HN 0.205 nan 8.150 nan 0.000 0.443 390 I N -1.253 119.343 120.570 0.043 0.000 2.208 390 I HA -0.300 3.871 4.170 0.002 0.000 0.245 390 I C 2.531 178.684 176.117 0.059 0.000 1.097 390 I CA 1.939 63.264 61.300 0.041 0.000 1.363 390 I CB -0.508 37.519 38.000 0.044 0.000 1.051 390 I HN 0.609 nan 8.210 nan 0.000 0.413 391 H N 1.372 120.451 119.070 0.015 0.000 2.321 391 H HA -0.126 4.431 4.556 0.002 0.000 0.300 391 H C 2.073 177.414 175.328 0.022 0.000 1.087 391 H CA 1.752 57.813 56.048 0.021 0.000 1.319 391 H CB -0.193 29.586 29.762 0.027 0.000 1.379 391 H HN 0.192 nan 8.280 nan 0.000 0.501 392 L N -0.184 121.030 121.223 -0.015 0.000 2.362 392 L HA -0.018 4.323 4.340 0.002 0.000 0.219 392 L C 2.534 179.363 176.870 -0.067 0.000 1.134 392 L CA 0.719 55.525 54.840 -0.057 0.000 0.807 392 L CB -0.400 41.690 42.059 0.052 0.000 0.927 392 L HN 0.509 nan 8.230 nan 0.000 0.447 393 G N -0.440 108.330 108.800 -0.051 0.000 2.559 393 G HA2 -0.186 3.776 3.960 0.002 0.000 0.216 393 G HA3 -0.186 3.776 3.960 0.002 0.000 0.216 393 G C 1.227 176.096 174.900 -0.053 0.000 1.126 393 G CA 0.207 45.285 45.100 -0.037 0.000 0.778 393 G HN 0.358 nan 8.290 nan 0.000 0.543 394 N N 0.056 118.697 118.700 -0.099 0.000 2.280 394 N HA 0.072 4.814 4.740 0.002 0.000 0.192 394 N C 0.411 175.868 175.510 -0.088 0.000 1.109 394 N CA -0.000 52.995 53.050 -0.092 0.000 0.855 394 N CB 1.072 39.489 38.487 -0.116 0.000 0.974 394 N HN 0.080 nan 8.380 nan 0.000 0.482 395 V N 1.822 121.683 119.914 -0.089 0.000 2.881 395 V HA 0.102 4.223 4.120 0.002 0.000 0.303 395 V C 0.521 176.600 176.094 -0.025 0.000 1.070 395 V CA -0.215 62.050 62.300 -0.058 0.000 1.074 395 V CB 1.185 32.980 31.823 -0.046 0.000 1.012 395 V HN -0.031 nan 8.190 nan 0.000 0.482 396 K N 3.572 123.964 120.400 -0.013 0.000 2.356 396 K HA 0.605 4.926 4.320 0.002 0.000 0.243 396 K C 0.004 176.607 176.600 0.006 0.000 1.072 396 K CA -0.041 56.245 56.287 -0.003 0.000 1.014 396 K CB 1.096 33.595 32.500 -0.001 0.000 1.523 396 K HN 0.734 nan 8.250 nan 0.000 0.455 397 A N 0.000 122.826 122.820 0.010 0.000 2.254 397 A HA 0.000 4.321 4.320 0.002 0.000 0.244 397 A CA 0.000 52.047 52.037 0.017 0.000 0.836 397 A CB 0.000 19.014 19.000 0.023 0.000 0.831 397 A HN 0.000 nan 8.150 nan 0.000 0.486