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 3iac_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATFXTEDFLL KNDIARTLYH KYAAPXPIYD FHCHLSPQEI ADDRRFDNLG DATA SEQUENCE QIWLEGDHYK WRALRSAGVD ESLITGKETS DYEKYXAWAN TVPKTLGNPL DATA SEQUENCE YHWTHLELRR PFGITGTLFG PDTAESIWTQ CNEKLATPAF SARGIXQQXN DATA SEQUENCE VRXVGTTDDP IDSLEYHRQI AADDSIDIEV APSWRPDKVF KIELDGFVDY DATA SEQUENCE LRKLEAAADV SITRFDDLRQ ALTRRLDHFA ACGCRASDHG IETLRFAPVP DATA SEQUENCE DDAQLDAILG KRLAGETLSE LEIAQFTTAV LVWLGRQYAA RGWVXQLHIG DATA SEQUENCE AIRNNNTRXF RLLGPDTGFD SIGDNNISWA LSRLLDSXDV TNELPKTILY DATA SEQUENCE CLNPRDNEVL ATXIGNFQGP GIAGKVQFGS GWWFNDQKDG XLRQLEQLSQ DATA SEQUENCE XGLLSQFVGX LTDSRSFLSY TRHEYFRRIL CNLLGQWAQD GEIPDDEAXL DATA SEQUENCE SRXVQDICFN NAQRYFTIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.638 177.584 0.089 0.000 1.274 2 A CA 0.000 52.076 52.037 0.066 0.000 0.836 2 A CB 0.000 19.041 19.000 0.068 0.000 0.831 3 T N -0.005 114.608 114.554 0.099 0.000 2.779 3 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 3 T C -0.090 174.709 174.700 0.165 0.000 0.987 3 T CA -0.468 61.704 62.100 0.120 0.000 0.966 3 T CB 0.713 69.629 68.868 0.081 0.000 0.933 3 T HN 1.273 nan 8.240 nan 0.000 0.442 7 E N 0.396 120.645 120.200 0.082 0.000 2.418 7 E HA 0.007 4.357 4.350 -0.000 0.000 0.197 7 E C 0.246 177.000 176.600 0.256 0.000 1.026 7 E CA 0.738 57.240 56.400 0.169 0.000 0.862 7 E CB -0.154 29.637 29.700 0.151 0.000 0.799 7 E HN 0.518 nan 8.360 nan 0.000 0.518 8 D N 0.007 120.517 120.400 0.182 0.000 2.427 8 D HA 0.002 4.642 4.640 -0.000 0.000 0.224 8 D C -0.025 176.308 176.300 0.054 0.000 1.157 8 D CA -0.345 53.746 54.000 0.152 0.000 0.828 8 D CB -0.554 40.327 40.800 0.136 0.000 0.974 8 D HN 0.016 nan 8.370 nan 0.000 0.498 9 F N 1.589 121.474 119.950 -0.109 0.000 2.612 9 F HA -0.075 4.452 4.527 -0.000 0.000 0.389 9 F C 1.335 177.018 175.800 -0.195 0.000 1.055 9 F CA 0.240 58.145 58.000 -0.158 0.000 1.232 9 F CB 0.198 39.086 39.000 -0.186 0.000 1.044 9 F HN 0.069 nan 8.300 nan 0.000 0.560 10 L N 4.006 124.824 121.223 -0.676 0.000 5.051 10 L HA -0.298 4.042 4.340 -0.000 0.000 0.432 10 L C -0.273 176.372 176.870 -0.374 0.000 1.055 10 L CA 0.261 54.711 54.840 -0.650 0.000 1.095 10 L CB -1.839 39.678 42.059 -0.903 0.000 1.957 10 L HN 0.535 nan 8.230 nan 0.000 0.727 11 L N 0.814 121.881 121.223 -0.260 0.000 2.272 11 L HA 0.207 4.547 4.340 -0.000 0.000 0.284 11 L C 1.171 177.982 176.870 -0.098 0.000 1.045 11 L CA -0.033 54.704 54.840 -0.172 0.000 0.842 11 L CB 0.877 42.858 42.059 -0.130 0.000 1.224 11 L HN 0.076 nan 8.230 nan 0.000 0.430 12 K N 2.246 122.587 120.400 -0.099 0.000 2.410 12 K HA 0.127 4.447 4.320 -0.000 0.000 0.200 12 K C -0.371 176.211 176.600 -0.030 0.000 1.023 12 K CA -0.106 56.146 56.287 -0.059 0.000 1.149 12 K CB 0.101 32.560 32.500 -0.069 0.000 0.859 12 K HN 0.700 nan 8.250 nan 0.000 0.514 13 N N -2.006 116.681 118.700 -0.022 0.000 2.708 13 N HA 0.116 4.856 4.740 -0.000 0.000 0.257 13 N C -0.551 174.971 175.510 0.019 0.000 1.373 13 N CA -0.726 52.324 53.050 0.000 0.000 0.843 13 N CB 0.974 39.459 38.487 -0.003 0.000 1.503 13 N HN -0.344 nan 8.380 nan 0.000 0.504 14 D N 0.268 120.687 120.400 0.031 0.000 2.178 14 D HA -0.021 4.619 4.640 -0.000 0.000 0.201 14 D C 1.467 177.802 176.300 0.059 0.000 0.980 14 D CA 1.103 55.132 54.000 0.048 0.000 0.842 14 D CB -0.047 40.779 40.800 0.044 0.000 0.948 14 D HN 0.581 nan 8.370 nan 0.000 0.472 15 I N 1.090 121.690 120.570 0.050 0.000 2.226 15 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 15 I C 2.484 178.638 176.117 0.061 0.000 1.100 15 I CA 0.941 62.276 61.300 0.059 0.000 1.374 15 I CB -0.273 37.756 38.000 0.049 0.000 1.057 15 I HN -0.075 nan 8.210 nan 0.000 0.413 16 A N 1.067 123.905 122.820 0.029 0.000 1.940 16 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 16 A C 2.397 180.015 177.584 0.056 0.000 1.176 16 A CA 1.567 53.610 52.037 0.010 0.000 0.631 16 A CB -0.579 18.392 19.000 -0.049 0.000 0.814 16 A HN 0.338 nan 8.150 nan 0.000 0.446 17 R N -1.063 119.488 120.500 0.086 0.000 2.081 17 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 17 R C 2.271 178.705 176.300 0.222 0.000 1.131 17 R CA 1.813 58.022 56.100 0.182 0.000 0.960 17 R CB -0.726 29.695 30.300 0.202 0.000 0.856 17 R HN 0.526 nan 8.270 nan 0.000 0.436 18 T N 1.634 116.284 114.554 0.160 0.000 2.737 18 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 18 T C 1.932 176.738 174.700 0.176 0.000 1.038 18 T CA 0.964 63.153 62.100 0.149 0.000 1.144 18 T CB -0.156 68.797 68.868 0.142 0.000 0.866 18 T HN 0.095 nan 8.240 nan 0.000 0.434 19 L N -0.409 120.934 121.223 0.200 0.000 2.012 19 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 19 L C 2.401 179.374 176.870 0.172 0.000 1.073 19 L CA 1.733 56.722 54.840 0.248 0.000 0.748 19 L CB -0.619 41.527 42.059 0.144 0.000 0.891 19 L HN 0.264 nan 8.230 nan 0.000 0.431 20 Y N 0.165 120.456 120.300 -0.015 0.000 2.092 20 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 20 Y C 2.953 178.773 175.900 -0.132 0.000 1.126 20 Y CA 1.761 59.788 58.100 -0.121 0.000 1.111 20 Y CB -0.362 37.928 38.460 -0.284 0.000 0.987 20 Y HN 0.151 nan 8.280 nan 0.000 0.489 21 H N -0.097 118.982 119.070 0.016 0.000 2.389 21 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 21 H C 2.107 177.314 175.328 -0.202 0.000 1.081 21 H CA 1.768 57.755 56.048 -0.101 0.000 1.345 21 H CB -0.078 29.708 29.762 0.041 0.000 1.393 21 H HN 0.360 nan 8.280 nan 0.000 0.520 22 K N -0.353 119.971 120.400 -0.126 0.000 2.166 22 K HA -0.053 4.267 4.320 -0.000 0.000 0.201 22 K C 1.068 177.326 176.600 -0.569 0.000 1.052 22 K CA 0.689 56.733 56.287 -0.406 0.000 0.969 22 K CB 0.401 32.528 32.500 -0.621 0.000 0.761 22 K HN 0.115 nan 8.250 nan 0.000 0.459 23 Y N -1.231 119.034 120.300 -0.058 0.000 2.609 23 Y HA 0.325 4.875 4.550 -0.000 0.000 0.281 23 Y C 1.961 177.807 175.900 -0.089 0.000 1.132 23 Y CA 0.272 58.340 58.100 -0.053 0.000 1.264 23 Y CB -0.106 38.346 38.460 -0.013 0.000 1.325 23 Y HN 0.040 nan 8.280 nan 0.000 0.514 24 A N 0.455 123.268 122.820 -0.012 0.000 1.855 24 A HA 0.083 4.403 4.320 -0.000 0.000 0.213 24 A C 2.340 179.791 177.584 -0.222 0.000 1.195 24 A CA 1.569 53.561 52.037 -0.075 0.000 0.610 24 A CB -1.236 17.748 19.000 -0.027 0.000 0.837 24 A HN 0.322 nan 8.150 nan 0.000 0.444 25 A N 0.182 122.665 122.820 -0.562 0.000 1.892 25 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 25 A C -0.375 177.087 177.584 -0.204 0.000 1.188 25 A CA 1.449 53.192 52.037 -0.489 0.000 0.631 25 A CB -1.937 16.664 19.000 -0.664 0.000 0.822 25 A HN 0.523 nan 8.150 nan 0.000 0.447 29 I N 0.415 120.912 120.570 -0.122 0.000 2.404 29 I HA 0.297 4.466 4.170 -0.000 0.000 0.293 29 I C -0.914 175.313 176.117 0.183 0.000 0.992 29 I CA -0.774 60.501 61.300 -0.041 0.000 1.149 29 I CB 1.532 39.287 38.000 -0.408 0.000 1.315 29 I HN 0.338 nan 8.210 nan 0.000 0.446 30 Y N 5.302 125.702 120.300 0.167 0.000 2.854 30 Y HA 0.280 4.830 4.550 -0.000 0.000 0.330 30 Y C -0.217 175.675 175.900 -0.015 0.000 1.037 30 Y CA -1.144 56.992 58.100 0.060 0.000 1.263 30 Y CB 0.455 38.826 38.460 -0.148 0.000 1.120 30 Y HN 0.462 nan 8.280 nan 0.000 0.532 31 D N 4.945 125.373 120.400 0.045 0.000 2.558 31 D HA 0.019 4.659 4.640 -0.000 0.000 0.221 31 D C 0.839 177.100 176.300 -0.065 0.000 1.143 31 D CA -0.182 53.822 54.000 0.006 0.000 1.010 31 D CB -0.480 40.380 40.800 0.099 0.000 1.068 31 D HN 0.504 nan 8.370 nan 0.000 0.511 32 F N 0.576 120.567 119.950 0.068 0.000 2.641 32 F HA 0.114 4.641 4.527 -0.000 0.000 0.298 32 F C 0.330 176.100 175.800 -0.050 0.000 1.146 32 F CA 0.040 57.953 58.000 -0.144 0.000 1.464 32 F CB -0.675 37.888 39.000 -0.729 0.000 1.101 32 F HN 0.207 nan 8.300 nan 0.000 0.585 33 H N 0.458 119.382 119.070 -0.244 0.000 3.149 33 H HA 0.504 5.060 4.556 -0.000 0.000 0.334 33 H C -0.953 174.210 175.328 -0.275 0.000 1.000 33 H CA -1.300 54.650 56.048 -0.162 0.000 1.415 33 H CB 1.141 30.892 29.762 -0.018 0.000 1.819 33 H HN 0.386 nan 8.280 nan 0.000 0.486 34 C N 3.159 122.004 119.300 -0.757 0.000 3.336 34 C HA 0.536 4.996 4.460 -0.000 0.000 0.339 34 C C -0.500 173.974 174.990 -0.861 0.000 1.468 34 C CA -0.702 57.910 59.018 -0.678 0.000 1.287 34 C CB 1.774 29.290 27.740 -0.373 0.000 1.682 34 C HN 0.953 nan 8.230 nan 0.000 0.451 35 H N 0.404 119.231 119.070 -0.405 0.000 2.549 35 H HA 0.374 4.930 4.556 -0.000 0.000 0.253 35 H C -0.292 174.860 175.328 -0.295 0.000 1.170 35 H CA 0.002 55.856 56.048 -0.324 0.000 0.943 35 H CB 0.287 29.853 29.762 -0.326 0.000 1.849 35 H HN 0.454 nan 8.280 nan 0.000 0.603 36 L N 1.360 122.425 121.223 -0.263 0.000 2.439 36 L HA 0.056 4.395 4.340 -0.000 0.000 0.269 36 L C 1.140 177.911 176.870 -0.165 0.000 1.179 36 L CA -0.100 54.546 54.840 -0.323 0.000 0.828 36 L CB 0.795 42.592 42.059 -0.436 0.000 1.106 36 L HN 0.131 nan 8.230 nan 0.000 0.467 37 S N 3.159 118.791 115.700 -0.114 0.000 2.465 37 S HA 0.172 4.642 4.470 -0.000 0.000 0.280 37 S C -1.511 173.044 174.600 -0.075 0.000 1.232 37 S CA -1.298 56.868 58.200 -0.058 0.000 1.066 37 S CB 0.828 64.013 63.200 -0.025 0.000 0.929 37 S HN 0.356 nan 8.310 nan 0.000 0.494 38 P HA -0.143 nan 4.420 nan 0.000 0.216 38 P C 1.428 178.552 177.300 -0.294 0.000 1.150 38 P CA 0.930 63.897 63.100 -0.221 0.000 0.837 38 P CB 0.068 31.599 31.700 -0.282 0.000 0.786 39 Q N 0.255 119.728 119.800 -0.545 0.000 2.084 39 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 39 Q C 1.971 177.718 176.000 -0.422 0.000 0.978 39 Q CA 1.553 56.769 55.803 -0.979 0.000 0.844 39 Q CB -0.301 27.761 28.738 -1.128 0.000 0.898 39 Q HN 0.302 nan 8.270 nan 0.000 0.426 40 E N 0.033 120.109 120.200 -0.208 0.000 2.150 40 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 40 E C 1.985 178.538 176.600 -0.078 0.000 0.985 40 E CA 1.073 57.416 56.400 -0.096 0.000 0.814 40 E CB -0.010 29.753 29.700 0.105 0.000 0.752 40 E HN 0.483 nan 8.360 nan 0.000 0.466 41 I N 1.003 121.573 120.570 0.001 0.000 2.233 41 I HA -0.202 3.967 4.170 -0.000 0.000 0.243 41 I C 2.590 178.664 176.117 -0.072 0.000 1.093 41 I CA 0.808 62.105 61.300 -0.004 0.000 1.380 41 I CB -0.322 37.699 38.000 0.036 0.000 1.067 41 I HN 0.053 nan 8.210 nan 0.000 0.413 42 A N 0.623 123.393 122.820 -0.084 0.000 1.877 42 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 42 A C 1.826 179.384 177.584 -0.043 0.000 1.186 42 A CA 2.040 54.060 52.037 -0.029 0.000 0.620 42 A CB -0.547 18.510 19.000 0.095 0.000 0.822 42 A HN 0.346 nan 8.150 nan 0.000 0.443 43 D N -0.723 119.622 120.400 -0.091 0.000 2.363 43 D HA 0.059 4.699 4.640 -0.000 0.000 0.220 43 D C -0.102 176.124 176.300 -0.123 0.000 0.994 43 D CA 0.934 54.878 54.000 -0.092 0.000 0.890 43 D CB -0.192 40.538 40.800 -0.116 0.000 0.906 43 D HN 0.415 nan 8.370 nan 0.000 0.530 44 D N 1.125 121.437 120.400 -0.146 0.000 2.828 44 D HA -0.228 4.412 4.640 -0.000 0.000 0.241 44 D C -0.051 176.110 176.300 -0.231 0.000 1.142 44 D CA 0.220 54.114 54.000 -0.177 0.000 0.755 44 D CB -0.950 39.773 40.800 -0.128 0.000 1.014 44 D HN 0.213 nan 8.370 nan 0.000 0.420 45 R N 0.981 121.289 120.500 -0.320 0.000 2.538 45 R HA 0.086 4.426 4.340 -0.000 0.000 0.282 45 R C 0.071 176.083 176.300 -0.481 0.000 1.009 45 R CA 0.006 55.837 56.100 -0.448 0.000 1.063 45 R CB 0.446 30.362 30.300 -0.640 0.000 0.945 45 R HN 0.107 nan 8.270 nan 0.000 0.414 46 R N 4.445 124.713 120.500 -0.386 0.000 2.229 46 R HA 0.223 4.563 4.340 -0.000 0.000 0.332 46 R C -1.207 174.916 176.300 -0.296 0.000 0.989 46 R CA -0.269 55.696 56.100 -0.225 0.000 0.842 46 R CB 0.434 30.654 30.300 -0.133 0.000 1.119 46 R HN 0.398 nan 8.270 nan 0.000 0.456 47 F N 2.371 122.282 119.950 -0.065 0.000 2.399 47 F HA 0.131 4.658 4.527 -0.000 0.000 0.342 47 F C 1.445 177.203 175.800 -0.071 0.000 1.106 47 F CA 0.022 57.993 58.000 -0.048 0.000 1.196 47 F CB 1.022 40.007 39.000 -0.025 0.000 1.163 47 F HN 0.548 nan 8.300 nan 0.000 0.547 48 D N 0.840 121.295 120.400 0.093 0.000 2.149 48 D HA -0.062 4.578 4.640 -0.000 0.000 0.201 48 D C 0.140 176.385 176.300 -0.091 0.000 0.972 48 D CA 1.335 55.335 54.000 -0.000 0.000 0.835 48 D CB -0.104 40.706 40.800 0.016 0.000 0.966 48 D HN 0.641 nan 8.370 nan 0.000 0.476 49 N N -1.583 117.057 118.700 -0.100 0.000 3.020 49 N HA 0.066 4.806 4.740 -0.000 0.000 0.248 49 N C 0.070 175.385 175.510 -0.325 0.000 1.480 49 N CA -0.695 52.119 53.050 -0.393 0.000 0.874 49 N CB 1.109 39.250 38.487 -0.578 0.000 1.433 49 N HN -0.202 nan 8.380 nan 0.000 0.530 50 L N 0.255 121.124 121.223 -0.590 0.000 2.083 50 L HA 0.275 4.615 4.340 -0.000 0.000 0.209 50 L C 1.924 178.803 176.870 0.015 0.000 1.083 50 L CA 2.463 57.066 54.840 -0.396 0.000 0.752 50 L CB -1.088 40.621 42.059 -0.583 0.000 0.899 50 L HN 0.899 nan 8.230 nan 0.000 0.433 51 G N -1.384 107.559 108.800 0.237 0.000 2.421 51 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.216 51 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.216 51 G C 1.499 176.614 174.900 0.358 0.000 1.171 51 G CA 0.783 46.203 45.100 0.534 0.000 0.775 51 G HN 0.518 nan 8.290 nan 0.000 0.543 52 Q N -0.347 119.607 119.800 0.257 0.000 2.030 52 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 52 Q C 2.448 178.566 176.000 0.197 0.000 0.986 52 Q CA 1.372 57.323 55.803 0.248 0.000 0.843 52 Q CB -0.227 28.665 28.738 0.257 0.000 0.904 52 Q HN 0.540 nan 8.270 nan 0.000 0.420 53 I N -0.611 119.977 120.570 0.031 0.000 2.676 53 I HA -0.200 3.970 4.170 -0.000 0.000 0.259 53 I C 1.288 177.374 176.117 -0.051 0.000 1.194 53 I CA 0.580 61.686 61.300 -0.324 0.000 1.473 53 I CB 0.080 37.641 38.000 -0.733 0.000 1.096 53 I HN 0.429 nan 8.210 nan 0.000 0.443 54 W N 0.334 121.575 121.300 -0.098 0.000 2.630 54 W HA 0.130 4.790 4.660 -0.000 0.000 0.275 54 W C 2.165 178.603 176.519 -0.135 0.000 1.192 54 W CA 0.441 57.727 57.345 -0.098 0.000 1.410 54 W CB -0.500 28.953 29.460 -0.012 0.000 1.075 54 W HN -0.027 nan 8.180 nan 0.000 0.581 55 L N 0.147 121.483 121.223 0.187 0.000 1.988 55 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 55 L C 2.427 179.292 176.870 -0.009 0.000 1.071 55 L CA 1.488 56.366 54.840 0.062 0.000 0.744 55 L CB -0.960 41.240 42.059 0.235 0.000 0.893 55 L HN -0.109 nan 8.230 nan 0.000 0.433 56 E N 0.159 120.400 120.200 0.068 0.000 2.113 56 E HA -0.274 4.076 4.350 -0.000 0.000 0.210 56 E C 1.540 177.724 176.600 -0.693 0.000 1.040 56 E CA 1.166 57.397 56.400 -0.282 0.000 0.847 56 E CB -0.515 29.109 29.700 -0.128 0.000 0.755 56 E HN 0.589 nan 8.360 nan 0.000 0.459 57 G N 1.735 110.259 108.800 -0.461 0.000 2.698 57 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.337 57 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.337 57 G C 0.193 174.696 174.900 -0.662 0.000 1.286 57 G CA 0.816 45.628 45.100 -0.481 0.000 1.000 57 G HN 0.362 nan 8.290 nan 0.000 0.547 58 D N 1.038 121.045 120.400 -0.655 0.000 2.696 58 D HA 0.312 4.952 4.640 -0.000 0.000 0.269 58 D C 0.422 176.071 176.300 -1.085 0.000 1.319 58 D CA 0.203 53.664 54.000 -0.899 0.000 0.826 58 D CB -0.113 40.362 40.800 -0.543 0.000 1.086 58 D HN 0.605 nan 8.370 nan 0.000 0.481 59 H N -1.555 117.034 119.070 -0.801 0.000 3.237 59 H HA -0.208 4.348 4.556 -0.000 0.000 0.231 59 H C 0.709 175.769 175.328 -0.447 0.000 1.148 59 H CA 0.601 56.138 56.048 -0.852 0.000 1.155 59 H CB -2.223 27.149 29.762 -0.649 0.000 1.210 59 H HN 0.428 nan 8.280 nan 0.000 0.317 60 Y N 1.191 121.349 120.300 -0.237 0.000 2.286 60 Y HA -0.042 4.508 4.550 -0.000 0.000 0.293 60 Y C 2.528 178.399 175.900 -0.048 0.000 1.124 60 Y CA 1.346 59.433 58.100 -0.020 0.000 1.178 60 Y CB 0.110 38.633 38.460 0.107 0.000 1.010 60 Y HN 0.128 nan 8.280 nan 0.000 0.536 61 K N -0.808 119.518 120.400 -0.123 0.000 2.057 61 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 61 K C 1.742 178.366 176.600 0.039 0.000 1.049 61 K CA 1.548 57.627 56.287 -0.347 0.000 0.931 61 K CB -0.392 31.535 32.500 -0.955 0.000 0.714 61 K HN 0.296 nan 8.250 nan 0.000 0.440 62 W N 1.522 122.754 121.300 -0.114 0.000 2.335 62 W HA -0.125 4.534 4.660 -0.000 0.000 0.311 62 W C 2.252 178.751 176.519 -0.033 0.000 1.213 62 W CA 0.693 58.004 57.345 -0.057 0.000 1.274 62 W CB -1.049 28.376 29.460 -0.058 0.000 1.148 62 W HN 0.178 nan 8.180 nan 0.000 0.498 63 R N 0.713 121.336 120.500 0.205 0.000 2.081 63 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 63 R C 2.287 178.681 176.300 0.157 0.000 1.131 63 R CA 2.111 58.282 56.100 0.120 0.000 0.960 63 R CB -0.609 29.763 30.300 0.119 0.000 0.856 63 R HN 0.013 nan 8.270 nan 0.000 0.436 64 A N 1.103 124.050 122.820 0.212 0.000 1.902 64 A HA -0.115 4.204 4.320 -0.000 0.000 0.217 64 A C 2.207 179.932 177.584 0.235 0.000 1.181 64 A CA 1.239 53.422 52.037 0.243 0.000 0.623 64 A CB -0.543 18.673 19.000 0.360 0.000 0.818 64 A HN 0.351 nan 8.150 nan 0.000 0.443 65 L N -1.007 120.375 121.223 0.265 0.000 2.012 65 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 65 L C 2.874 179.827 176.870 0.138 0.000 1.073 65 L CA 1.740 56.714 54.840 0.222 0.000 0.748 65 L CB -0.451 41.742 42.059 0.224 0.000 0.891 65 L HN 0.334 nan 8.230 nan 0.000 0.431 66 R N -0.692 119.880 120.500 0.121 0.000 2.081 66 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 66 R C 2.464 178.815 176.300 0.086 0.000 1.131 66 R CA 1.591 57.746 56.100 0.093 0.000 0.960 66 R CB -0.440 29.913 30.300 0.088 0.000 0.856 66 R HN 0.249 nan 8.270 nan 0.000 0.436 67 S N 0.685 116.439 115.700 0.091 0.000 2.399 67 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 67 S C 1.871 176.509 174.600 0.063 0.000 1.022 67 S CA 1.254 59.498 58.200 0.074 0.000 0.983 67 S CB -0.069 63.178 63.200 0.079 0.000 0.803 67 S HN 0.478 nan 8.310 nan 0.000 0.480 68 A N 0.241 123.106 122.820 0.074 0.000 2.235 68 A HA 0.473 4.792 4.320 -0.000 0.000 0.208 68 A C 1.632 179.241 177.584 0.041 0.000 1.172 68 A CA 0.809 52.878 52.037 0.053 0.000 0.786 68 A CB -0.774 18.262 19.000 0.061 0.000 0.804 68 A HN 0.895 nan 8.150 nan 0.000 0.479 69 G N -1.485 107.343 108.800 0.047 0.000 2.141 69 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.242 69 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.242 69 G C 0.165 175.085 174.900 0.034 0.000 0.982 69 G CA 0.078 45.200 45.100 0.037 0.000 0.662 69 G HN 0.743 nan 8.290 nan 0.000 0.527 70 V N 0.742 120.683 119.914 0.045 0.000 2.637 70 V HA 0.332 4.452 4.120 -0.000 0.000 0.296 70 V C 0.964 177.076 176.094 0.030 0.000 1.046 70 V CA 0.147 62.470 62.300 0.039 0.000 1.066 70 V CB 1.393 33.252 31.823 0.059 0.000 0.968 70 V HN 0.463 nan 8.190 nan 0.000 0.483 71 D N 2.456 122.865 120.400 0.016 0.000 2.443 71 D HA 0.011 4.651 4.640 -0.000 0.000 0.239 71 D C 1.097 177.394 176.300 -0.005 0.000 1.136 71 D CA -0.011 53.994 54.000 0.008 0.000 0.879 71 D CB 0.933 41.734 40.800 0.001 0.000 1.195 71 D HN 0.690 nan 8.370 nan 0.000 0.443 72 E N 1.493 121.687 120.200 -0.010 0.000 2.209 72 E HA -0.205 4.144 4.350 -0.000 0.000 0.196 72 E C 1.709 178.265 176.600 -0.072 0.000 0.993 72 E CA 1.604 57.979 56.400 -0.043 0.000 0.819 72 E CB -0.152 29.532 29.700 -0.026 0.000 0.745 72 E HN 0.481 nan 8.360 nan 0.000 0.477 73 S N -0.377 115.296 115.700 -0.044 0.000 2.419 73 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 73 S C 1.752 176.328 174.600 -0.040 0.000 1.019 73 S CA 1.074 59.249 58.200 -0.042 0.000 0.982 73 S CB -0.358 62.829 63.200 -0.022 0.000 0.789 73 S HN 0.353 nan 8.310 nan 0.000 0.490 74 L N 0.170 121.374 121.223 -0.031 0.000 2.611 74 L HA 0.389 4.729 4.340 -0.000 0.000 0.229 74 L C 1.513 178.367 176.870 -0.027 0.000 1.137 74 L CA 0.086 54.920 54.840 -0.011 0.000 0.901 74 L CB -0.179 41.886 42.059 0.010 0.000 1.098 74 L HN 0.366 nan 8.230 nan 0.000 0.456 75 I N -1.479 119.023 120.570 -0.114 0.000 3.393 75 I HA -0.020 4.150 4.170 -0.000 0.000 0.250 75 I C 1.901 177.730 176.117 -0.480 0.000 1.122 75 I CA 0.973 62.118 61.300 -0.258 0.000 1.484 75 I CB 0.137 37.960 38.000 -0.294 0.000 1.468 75 I HN 0.145 nan 8.210 nan 0.000 0.461 76 T N -1.553 112.714 114.554 -0.477 0.000 3.040 76 T HA 0.274 4.624 4.350 -0.000 0.000 0.266 76 T C 1.005 175.580 174.700 -0.207 0.000 1.005 76 T CA -0.144 61.666 62.100 -0.484 0.000 0.906 76 T CB -0.128 68.369 68.868 -0.619 0.000 1.082 76 T HN 0.199 nan 8.240 nan 0.000 0.531 77 G N 1.949 110.667 108.800 -0.137 0.000 2.340 77 G HA2 0.293 4.252 3.960 -0.000 0.000 0.245 77 G HA3 0.293 4.252 3.960 -0.000 0.000 0.245 77 G C 0.788 175.669 174.900 -0.031 0.000 1.294 77 G CA -0.612 44.446 45.100 -0.069 0.000 0.896 77 G HN 0.099 nan 8.290 nan 0.000 0.522 78 K N 1.634 122.023 120.400 -0.019 0.000 2.283 78 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 78 K C 2.175 178.784 176.600 0.016 0.000 1.048 78 K CA 1.221 57.512 56.287 0.005 0.000 0.948 78 K CB 0.081 32.583 32.500 0.003 0.000 0.742 78 K HN 0.894 nan 8.250 nan 0.000 0.458 79 E N 0.960 121.165 120.200 0.007 0.000 2.285 79 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 79 E C 0.405 177.019 176.600 0.023 0.000 0.997 79 E CA 0.555 56.962 56.400 0.013 0.000 0.845 79 E CB -0.340 29.362 29.700 0.003 0.000 0.782 79 E HN 0.155 nan 8.360 nan 0.000 0.491 80 T N 0.232 114.801 114.554 0.026 0.000 2.929 80 T HA 0.389 4.739 4.350 -0.000 0.000 0.284 80 T C 0.302 175.043 174.700 0.068 0.000 1.014 80 T CA -0.526 61.598 62.100 0.040 0.000 1.051 80 T CB 1.844 70.730 68.868 0.030 0.000 1.028 80 T HN 0.151 nan 8.240 nan 0.000 0.485 81 S N 1.507 117.258 115.700 0.086 0.000 2.632 81 S HA 0.219 4.689 4.470 -0.000 0.000 0.267 81 S C 0.548 175.250 174.600 0.171 0.000 1.276 81 S CA -0.595 57.681 58.200 0.126 0.000 0.998 81 S CB 0.554 63.834 63.200 0.134 0.000 0.953 81 S HN 0.692 nan 8.310 nan 0.000 0.547 82 D N 0.104 120.645 120.400 0.235 0.000 2.123 82 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 82 D C 1.440 177.954 176.300 0.355 0.000 0.992 82 D CA 1.539 55.738 54.000 0.333 0.000 0.833 82 D CB -0.446 40.604 40.800 0.417 0.000 0.954 82 D HN 0.732 nan 8.370 nan 0.000 0.455 83 Y N 1.743 122.096 120.300 0.088 0.000 2.200 83 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 83 Y C 2.121 177.992 175.900 -0.048 0.000 1.137 83 Y CA 1.382 59.321 58.100 -0.267 0.000 1.163 83 Y CB -0.036 38.122 38.460 -0.503 0.000 0.988 83 Y HN -0.022 nan 8.280 nan 0.000 0.518 84 E N -0.003 120.211 120.200 0.023 0.000 2.038 84 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 84 E C 2.140 178.737 176.600 -0.005 0.000 1.000 84 E CA 1.675 58.060 56.400 -0.024 0.000 0.803 84 E CB -0.125 29.596 29.700 0.035 0.000 0.750 84 E HN 0.453 nan 8.360 nan 0.000 0.448 85 K N 0.095 120.549 120.400 0.090 0.000 2.057 85 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 85 K C 1.310 178.044 176.600 0.222 0.000 1.049 85 K CA 0.685 57.059 56.287 0.144 0.000 0.931 85 K CB -0.344 32.265 32.500 0.183 0.000 0.714 85 K HN 0.129 nan 8.250 nan 0.000 0.440 89 W N 1.816 123.077 121.300 -0.065 0.000 2.381 89 W HA -0.037 4.623 4.660 -0.000 0.000 0.301 89 W C 1.980 178.475 176.519 -0.041 0.000 1.205 89 W CA 2.112 59.439 57.345 -0.030 0.000 1.285 89 W CB -0.091 29.370 29.460 0.002 0.000 1.133 89 W HN 0.473 nan 8.180 nan 0.000 0.521 90 A N 1.293 123.909 122.820 -0.340 0.000 1.940 90 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 90 A C 1.609 178.891 177.584 -0.503 0.000 1.176 90 A CA 1.958 53.610 52.037 -0.641 0.000 0.631 90 A CB -1.096 17.453 19.000 -0.752 0.000 0.814 90 A HN 0.389 nan 8.150 nan 0.000 0.446 91 N N -0.639 117.868 118.700 -0.321 0.000 2.459 91 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 91 N C 1.281 176.670 175.510 -0.201 0.000 1.046 91 N CA 1.593 54.506 53.050 -0.227 0.000 0.904 91 N CB -0.311 38.088 38.487 -0.146 0.000 0.964 91 N HN 0.516 nan 8.380 nan 0.000 0.444 92 T N -0.319 114.089 114.554 -0.245 0.000 3.039 92 T HA 0.102 4.452 4.350 -0.000 0.000 0.250 92 T C 2.124 176.627 174.700 -0.328 0.000 1.052 92 T CA 0.003 61.983 62.100 -0.201 0.000 1.125 92 T CB 0.141 68.988 68.868 -0.035 0.000 0.908 92 T HN -0.103 nan 8.240 nan 0.000 0.473 93 V N 2.621 122.172 119.914 -0.605 0.000 2.380 93 V HA -0.119 4.001 4.120 -0.000 0.000 0.251 93 V C -0.723 175.334 176.094 -0.062 0.000 1.063 93 V CA 1.726 63.738 62.300 -0.480 0.000 1.055 93 V CB -1.461 30.065 31.823 -0.495 0.000 0.657 93 V HN 0.357 nan 8.190 nan 0.000 0.455 94 P HA -0.092 nan 4.420 nan 0.000 0.230 94 P C 1.153 178.404 177.300 -0.081 0.000 1.158 94 P CA 1.146 64.233 63.100 -0.021 0.000 0.769 94 P CB -0.092 31.563 31.700 -0.076 0.000 0.807 95 K N -1.304 119.047 120.400 -0.082 0.000 2.404 95 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 95 K C 1.051 177.614 176.600 -0.061 0.000 1.023 95 K CA 0.778 57.020 56.287 -0.073 0.000 1.094 95 K CB -0.151 32.319 32.500 -0.050 0.000 0.841 95 K HN 0.196 nan 8.250 nan 0.000 0.523 96 T N -1.470 113.058 114.554 -0.043 0.000 3.186 96 T HA 0.255 4.605 4.350 -0.000 0.000 0.257 96 T C 0.494 175.129 174.700 -0.109 0.000 1.029 96 T CA -0.451 61.643 62.100 -0.010 0.000 0.916 96 T CB -0.247 68.678 68.868 0.095 0.000 1.041 96 T HN -0.042 nan 8.240 nan 0.000 0.562 97 L N 1.603 122.653 121.223 -0.290 0.000 2.540 97 L HA 0.379 4.719 4.340 -0.000 0.000 0.276 97 L C 1.707 178.433 176.870 -0.240 0.000 1.212 97 L CA 1.279 55.851 54.840 -0.446 0.000 0.893 97 L CB -0.016 41.756 42.059 -0.479 0.000 1.138 97 L HN 0.615 nan 8.230 nan 0.000 0.491 98 G N 2.229 110.895 108.800 -0.223 0.000 2.284 98 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.230 98 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.230 98 G C 0.363 175.177 174.900 -0.143 0.000 1.021 98 G CA -0.077 44.940 45.100 -0.138 0.000 0.619 98 G HN 0.645 nan 8.290 nan 0.000 0.510 99 N N 1.778 120.385 118.700 -0.155 0.000 2.518 99 N HA 0.340 5.079 4.740 -0.000 0.000 0.283 99 N C -0.784 174.520 175.510 -0.344 0.000 1.119 99 N CA -1.063 51.889 53.050 -0.163 0.000 0.983 99 N CB 2.044 40.488 38.487 -0.071 0.000 1.139 99 N HN 0.093 nan 8.380 nan 0.000 0.465 100 P HA -0.100 nan 4.420 nan 0.000 0.225 100 P C 1.618 178.128 177.300 -1.317 0.000 1.148 100 P CA 0.791 63.325 63.100 -0.945 0.000 0.779 100 P CB 0.374 31.403 31.700 -1.119 0.000 0.780 101 L N -1.966 118.770 121.223 -0.810 0.000 2.127 101 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 101 L C 2.738 179.591 176.870 -0.029 0.000 1.089 101 L CA 1.544 56.252 54.840 -0.221 0.000 0.757 101 L CB -0.976 41.190 42.059 0.179 0.000 0.899 101 L HN -0.060 nan 8.230 nan 0.000 0.434 102 Y N -0.296 119.897 120.300 -0.178 0.000 2.242 102 Y HA -0.239 4.311 4.550 -0.000 0.000 0.291 102 Y C 2.529 178.564 175.900 0.224 0.000 1.137 102 Y CA 1.687 59.796 58.100 0.015 0.000 1.181 102 Y CB -0.140 38.270 38.460 -0.083 0.000 0.989 102 Y HN 0.245 nan 8.280 nan 0.000 0.527 103 H N -2.628 116.495 119.070 0.088 0.000 2.307 103 H HA -0.202 4.354 4.556 -0.000 0.000 0.303 103 H C 1.867 177.175 175.328 -0.033 0.000 1.073 103 H CA 1.015 57.077 56.048 0.023 0.000 1.338 103 H CB -0.377 29.338 29.762 -0.077 0.000 1.389 103 H HN 0.295 nan 8.280 nan 0.000 0.503 104 W N 1.181 122.481 121.300 0.000 0.000 2.318 104 W HA -0.189 4.471 4.660 -0.000 0.000 0.313 104 W C 2.423 178.946 176.519 0.008 0.000 1.221 104 W CA 1.316 58.623 57.345 -0.064 0.000 1.266 104 W CB -1.452 27.935 29.460 -0.122 0.000 1.150 104 W HN 0.172 nan 8.180 nan 0.000 0.496 105 T N -0.350 114.318 114.554 0.190 0.000 2.665 105 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 105 T C 1.337 175.998 174.700 -0.066 0.000 1.035 105 T CA 2.320 64.431 62.100 0.019 0.000 1.151 105 T CB -0.542 68.156 68.868 -0.284 0.000 0.862 105 T HN 0.242 nan 8.240 nan 0.000 0.438 106 H N 0.097 119.214 119.070 0.080 0.000 2.436 106 H HA 0.268 4.823 4.556 -0.000 0.000 0.294 106 H C 2.157 177.509 175.328 0.039 0.000 1.048 106 H CA 0.572 56.657 56.048 0.062 0.000 1.353 106 H CB -0.232 29.573 29.762 0.072 0.000 1.414 106 H HN 0.184 nan 8.280 nan 0.000 0.536 107 L N 0.401 121.700 121.223 0.126 0.000 2.046 107 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 107 L C 2.049 179.012 176.870 0.155 0.000 1.077 107 L CA 1.499 56.401 54.840 0.102 0.000 0.747 107 L CB -0.236 41.901 42.059 0.131 0.000 0.896 107 L HN 0.376 nan 8.230 nan 0.000 0.432 108 E N -0.020 120.302 120.200 0.204 0.000 2.106 108 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 108 E C 2.330 179.101 176.600 0.285 0.000 0.984 108 E CA 0.878 57.423 56.400 0.241 0.000 0.806 108 E CB -0.073 29.834 29.700 0.345 0.000 0.750 108 E HN 0.436 nan 8.360 nan 0.000 0.458 109 L N 0.548 121.910 121.223 0.231 0.000 2.141 109 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 109 L C 2.680 179.690 176.870 0.233 0.000 1.094 109 L CA 0.938 55.901 54.840 0.206 0.000 0.763 109 L CB -0.270 41.841 42.059 0.087 0.000 0.908 109 L HN 0.070 nan 8.230 nan 0.000 0.437 110 R N 0.269 120.875 120.500 0.177 0.000 2.062 110 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 110 R C 0.401 176.782 176.300 0.134 0.000 1.128 110 R CA 0.969 57.152 56.100 0.139 0.000 0.960 110 R CB 0.332 30.688 30.300 0.093 0.000 0.855 110 R HN 0.181 nan 8.270 nan 0.000 0.432 111 R N -0.370 120.202 120.500 0.121 0.000 2.538 111 R HA 0.228 4.568 4.340 -0.000 0.000 0.292 111 R C -2.212 174.098 176.300 0.017 0.000 1.008 111 R CA -1.706 54.433 56.100 0.064 0.000 0.896 111 R CB 2.390 32.730 30.300 0.067 0.000 1.187 111 R HN 0.150 nan 8.270 nan 0.000 0.440 112 P HA 0.009 nan 4.420 nan 0.000 0.251 112 P C 0.481 177.773 177.300 -0.013 0.000 1.223 112 P CA 0.514 63.502 63.100 -0.187 0.000 0.796 112 P CB 0.278 31.715 31.700 -0.439 0.000 1.068 113 F N 0.884 120.949 119.950 0.192 0.000 2.502 113 F HA 0.227 4.754 4.527 -0.000 0.000 0.298 113 F C 1.987 177.844 175.800 0.096 0.000 1.111 113 F CA 1.254 59.343 58.000 0.148 0.000 1.445 113 F CB -1.198 37.792 39.000 -0.017 0.000 1.081 113 F HN 0.064 nan 8.300 nan 0.000 0.558 114 G N 1.109 110.050 108.800 0.234 0.000 2.160 114 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.251 114 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.251 114 G C 0.187 175.169 174.900 0.136 0.000 1.008 114 G CA -0.026 45.169 45.100 0.158 0.000 0.724 114 G HN 0.349 nan 8.290 nan 0.000 0.514 115 I N 2.011 122.673 120.570 0.154 0.000 2.315 115 I HA 0.504 4.673 4.170 -0.000 0.000 0.291 115 I C 0.857 177.050 176.117 0.127 0.000 1.006 115 I CA 0.207 61.581 61.300 0.125 0.000 1.265 115 I CB 1.334 39.401 38.000 0.112 0.000 1.387 115 I HN 0.310 nan 8.210 nan 0.000 0.475 116 T N 0.865 115.485 114.554 0.109 0.000 2.887 116 T HA 0.609 4.959 4.350 -0.000 0.000 0.292 116 T C 0.665 175.426 174.700 0.101 0.000 1.087 116 T CA -0.226 61.933 62.100 0.099 0.000 1.009 116 T CB 1.778 70.687 68.868 0.069 0.000 1.203 116 T HN 0.914 nan 8.240 nan 0.000 0.518 117 G N 0.902 109.760 108.800 0.096 0.000 2.258 117 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.274 117 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.274 117 G C 0.030 175.003 174.900 0.122 0.000 1.021 117 G CA 0.388 45.547 45.100 0.099 0.000 0.798 117 G HN 1.223 nan 8.290 nan 0.000 0.507 118 T N 0.117 114.770 114.554 0.166 0.000 2.921 118 T HA 0.575 4.925 4.350 -0.000 0.000 0.297 118 T C 0.100 174.957 174.700 0.262 0.000 1.013 118 T CA -0.697 61.512 62.100 0.181 0.000 0.990 118 T CB 1.861 70.834 68.868 0.176 0.000 1.023 118 T HN 0.337 nan 8.240 nan 0.000 0.447 119 L N 2.910 124.263 121.223 0.218 0.000 2.305 119 L HA 0.525 4.864 4.340 -0.000 0.000 0.281 119 L C -0.157 176.915 176.870 0.336 0.000 1.085 119 L CA -0.901 54.109 54.840 0.284 0.000 0.813 119 L CB 0.572 42.709 42.059 0.130 0.000 1.157 119 L HN 0.592 nan 8.230 nan 0.000 0.436 120 F N 2.418 122.567 119.950 0.331 0.000 2.467 120 F HA 0.608 5.134 4.527 -0.000 0.000 0.362 120 F C 0.618 176.401 175.800 -0.028 0.000 1.090 120 F CA 0.338 58.373 58.000 0.060 0.000 1.202 120 F CB 0.819 39.742 39.000 -0.127 0.000 1.113 120 F HN 0.468 nan 8.300 nan 0.000 0.541 121 G N 5.290 113.649 108.800 -0.734 0.000 2.340 121 G HA2 0.214 4.174 3.960 -0.000 0.000 0.299 121 G HA3 0.214 4.174 3.960 -0.000 0.000 0.299 121 G C -2.744 171.830 174.900 -0.543 0.000 1.291 121 G CA -0.684 44.062 45.100 -0.589 0.000 0.841 121 G HN 0.261 nan 8.290 nan 0.000 0.500 122 P HA -0.052 nan 4.420 nan 0.000 0.216 122 P C 1.019 178.213 177.300 -0.177 0.000 1.157 122 P CA 1.641 64.585 63.100 -0.260 0.000 0.880 122 P CB 0.152 31.743 31.700 -0.182 0.000 0.791 123 D N -1.677 118.642 120.400 -0.135 0.000 2.264 123 D HA -0.080 4.559 4.640 -0.000 0.000 0.208 123 D C 1.675 177.946 176.300 -0.048 0.000 0.966 123 D CA 1.773 55.730 54.000 -0.072 0.000 0.864 123 D CB -0.562 40.208 40.800 -0.049 0.000 0.933 123 D HN 0.334 nan 8.370 nan 0.000 0.499 124 T N -3.166 111.340 114.554 -0.080 0.000 2.985 124 T HA 0.432 4.782 4.350 -0.000 0.000 0.254 124 T C 1.912 176.632 174.700 0.033 0.000 1.021 124 T CA 0.364 62.461 62.100 -0.005 0.000 0.957 124 T CB 0.396 69.285 68.868 0.035 0.000 1.047 124 T HN 0.008 nan 8.240 nan 0.000 0.511 125 A N 2.247 125.011 122.820 -0.094 0.000 1.940 125 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 125 A C 2.285 180.119 177.584 0.416 0.000 1.176 125 A CA 1.910 53.984 52.037 0.062 0.000 0.631 125 A CB -0.781 18.044 19.000 -0.293 0.000 0.814 125 A HN 0.671 nan 8.150 nan 0.000 0.446 126 E N -0.524 119.837 120.200 0.269 0.000 2.031 126 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 126 E C 2.258 179.036 176.600 0.297 0.000 0.994 126 E CA 1.405 57.990 56.400 0.307 0.000 0.800 126 E CB -0.231 29.578 29.700 0.182 0.000 0.752 126 E HN 0.543 nan 8.360 nan 0.000 0.447 127 S N -0.084 115.737 115.700 0.203 0.000 2.356 127 S HA -0.133 4.336 4.470 -0.000 0.000 0.223 127 S C 2.021 176.723 174.600 0.170 0.000 1.032 127 S CA 1.230 59.523 58.200 0.155 0.000 1.005 127 S CB -0.334 62.930 63.200 0.107 0.000 0.867 127 S HN 0.339 nan 8.310 nan 0.000 0.449 128 I N 1.028 121.735 120.570 0.229 0.000 2.208 128 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 128 I C 2.358 178.565 176.117 0.151 0.000 1.097 128 I CA 1.458 62.878 61.300 0.201 0.000 1.363 128 I CB -0.461 37.751 38.000 0.354 0.000 1.051 128 I HN 0.585 nan 8.210 nan 0.000 0.413 129 W N 2.110 123.457 121.300 0.077 0.000 2.333 129 W HA -0.265 4.395 4.660 -0.000 0.000 0.316 129 W C 2.333 178.759 176.519 -0.154 0.000 1.215 129 W CA 2.313 59.577 57.345 -0.135 0.000 1.278 129 W CB -0.655 28.765 29.460 -0.067 0.000 1.154 129 W HN 0.095 nan 8.180 nan 0.000 0.486 130 T N 1.567 116.199 114.554 0.130 0.000 2.746 130 T HA -0.270 4.080 4.350 -0.000 0.000 0.267 130 T C 1.805 176.420 174.700 -0.140 0.000 1.039 130 T CA 2.149 64.229 62.100 -0.033 0.000 1.142 130 T CB -0.447 68.469 68.868 0.080 0.000 0.866 130 T HN 0.315 nan 8.240 nan 0.000 0.444 131 Q N -0.062 119.676 119.800 -0.102 0.000 2.046 131 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 131 Q C 2.731 178.584 176.000 -0.245 0.000 0.975 131 Q CA 1.428 57.151 55.803 -0.133 0.000 0.836 131 Q CB -0.440 28.252 28.738 -0.078 0.000 0.896 131 Q HN 0.512 nan 8.270 nan 0.000 0.428 132 C N 1.024 120.103 119.300 -0.369 0.000 2.440 132 C HA -0.062 4.398 4.460 -0.000 0.000 0.278 132 C C 2.249 176.966 174.990 -0.455 0.000 1.295 132 C CA 0.420 59.096 59.018 -0.569 0.000 1.738 132 C CB -1.077 26.035 27.740 -1.048 0.000 1.987 132 C HN 0.522 nan 8.230 nan 0.000 0.492 133 N N 1.137 119.542 118.700 -0.493 0.000 2.166 133 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 133 N C 1.602 176.937 175.510 -0.292 0.000 1.019 133 N CA 1.250 54.029 53.050 -0.451 0.000 0.856 133 N CB -0.498 37.632 38.487 -0.597 0.000 0.993 133 N HN 0.633 nan 8.380 nan 0.000 0.426 134 E N 0.740 120.787 120.200 -0.254 0.000 2.077 134 E HA -0.114 4.235 4.350 -0.000 0.000 0.193 134 E C 1.757 178.226 176.600 -0.219 0.000 0.989 134 E CA 1.002 57.289 56.400 -0.190 0.000 0.800 134 E CB -0.001 29.609 29.700 -0.150 0.000 0.746 134 E HN 0.380 nan 8.360 nan 0.000 0.452 135 K N 0.600 120.799 120.400 -0.335 0.000 2.057 135 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 135 K C 2.131 178.476 176.600 -0.427 0.000 1.050 135 K CA 0.791 56.719 56.287 -0.598 0.000 0.935 135 K CB -0.090 31.711 32.500 -1.164 0.000 0.715 135 K HN 0.078 nan 8.250 nan 0.000 0.439 136 L N 0.547 121.632 121.223 -0.231 0.000 2.261 136 L HA -0.157 4.183 4.340 -0.000 0.000 0.216 136 L C 2.208 179.085 176.870 0.012 0.000 1.114 136 L CA 0.715 55.551 54.840 -0.007 0.000 0.777 136 L CB -0.400 41.653 42.059 -0.010 0.000 0.910 136 L HN 0.207 nan 8.230 nan 0.000 0.440 137 A N -0.785 122.003 122.820 -0.054 0.000 2.238 137 A HA 0.028 4.348 4.320 -0.000 0.000 0.208 137 A C 1.157 178.736 177.584 -0.009 0.000 1.177 137 A CA 0.769 52.782 52.037 -0.039 0.000 0.804 137 A CB -0.609 18.351 19.000 -0.066 0.000 0.823 137 A HN 0.414 nan 8.150 nan 0.000 0.482 138 T N -4.699 109.872 114.554 0.029 0.000 2.925 138 T HA 0.509 4.858 4.350 -0.000 0.000 0.285 138 T C -2.027 172.730 174.700 0.095 0.000 1.021 138 T CA -1.888 60.251 62.100 0.064 0.000 1.042 138 T CB 1.696 70.621 68.868 0.094 0.000 1.037 138 T HN -0.088 nan 8.240 nan 0.000 0.481 139 P HA -0.026 nan 4.420 nan 0.000 0.216 139 P C 1.555 178.848 177.300 -0.011 0.000 1.150 139 P CA 1.295 64.397 63.100 0.004 0.000 0.837 139 P CB -0.230 31.459 31.700 -0.018 0.000 0.786 140 A N -2.052 120.774 122.820 0.010 0.000 2.125 140 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 140 A C 1.259 178.622 177.584 -0.369 0.000 1.156 140 A CA 1.152 53.096 52.037 -0.154 0.000 0.671 140 A CB -1.408 17.497 19.000 -0.158 0.000 0.794 140 A HN 0.166 nan 8.150 nan 0.000 0.459 141 F N 0.118 120.015 119.950 -0.089 0.000 2.668 141 F HA 0.171 4.698 4.527 -0.000 0.000 0.301 141 F C 1.363 177.127 175.800 -0.060 0.000 1.106 141 F CA 0.056 57.995 58.000 -0.102 0.000 1.289 141 F CB 0.092 39.043 39.000 -0.081 0.000 1.006 141 F HN 0.170 nan 8.300 nan 0.000 0.535 142 S N -0.014 115.702 115.700 0.027 0.000 2.661 142 S HA 0.561 5.030 4.470 -0.000 0.000 0.265 142 S C 1.711 176.224 174.600 -0.145 0.000 1.225 142 S CA -0.178 58.003 58.200 -0.033 0.000 0.986 142 S CB 1.109 64.253 63.200 -0.094 0.000 1.008 142 S HN 0.157 nan 8.310 nan 0.000 0.565 143 A N 1.191 123.822 122.820 -0.315 0.000 1.873 143 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 143 A C 2.379 179.706 177.584 -0.429 0.000 1.193 143 A CA 1.729 53.290 52.037 -0.794 0.000 0.629 143 A CB -0.942 17.367 19.000 -1.150 0.000 0.826 143 A HN 0.880 nan 8.150 nan 0.000 0.447 144 R N -1.083 119.265 120.500 -0.255 0.000 2.115 144 R HA -0.037 4.302 4.340 -0.000 0.000 0.226 144 R C 2.381 178.595 176.300 -0.143 0.000 1.100 144 R CA 0.865 56.879 56.100 -0.143 0.000 0.980 144 R CB -0.536 29.692 30.300 -0.119 0.000 0.875 144 R HN 0.540 nan 8.270 nan 0.000 0.445 145 G N 1.805 110.506 108.800 -0.165 0.000 2.418 145 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 145 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 145 G C 0.952 175.696 174.900 -0.260 0.000 1.158 145 G CA 0.370 45.350 45.100 -0.200 0.000 0.771 145 G HN 0.063 nan 8.290 nan 0.000 0.545 152 V N 2.062 121.768 119.914 -0.347 0.000 2.488 152 V HA 0.488 4.607 4.120 -0.000 0.000 0.277 152 V C 0.790 176.746 176.094 -0.230 0.000 1.046 152 V CA -0.239 61.840 62.300 -0.368 0.000 0.986 152 V CB 0.923 32.398 31.823 -0.581 0.000 0.989 152 V HN 0.110 nan 8.190 nan 0.000 0.475 156 G N 1.926 110.672 108.800 -0.090 0.000 2.660 156 G HA2 0.662 4.622 3.960 -0.000 0.000 0.305 156 G HA3 0.662 4.622 3.960 -0.000 0.000 0.305 156 G C -0.046 174.806 174.900 -0.080 0.000 1.329 156 G CA 0.095 45.169 45.100 -0.043 0.000 1.000 156 G HN 1.564 nan 8.290 nan 0.000 0.514 157 T N -0.590 113.948 114.554 -0.028 0.000 2.788 157 T HA 0.558 4.908 4.350 -0.000 0.000 0.287 157 T C 0.248 174.903 174.700 -0.076 0.000 1.007 157 T CA -0.329 61.730 62.100 -0.068 0.000 1.005 157 T CB 1.553 70.478 68.868 0.094 0.000 1.012 157 T HN 0.191 nan 8.240 nan 0.000 0.530 158 T N 2.462 116.925 114.554 -0.153 0.000 2.788 158 T HA 0.443 4.793 4.350 -0.000 0.000 0.296 158 T C -0.912 173.828 174.700 0.065 0.000 1.009 158 T CA -0.682 61.373 62.100 -0.074 0.000 0.949 158 T CB 0.400 69.110 68.868 -0.263 0.000 0.946 158 T HN 0.615 nan 8.240 nan 0.000 0.453 159 D N 1.922 122.413 120.400 0.152 0.000 2.527 159 D HA 0.245 4.885 4.640 -0.000 0.000 0.233 159 D C -0.841 175.594 176.300 0.226 0.000 1.063 159 D CA -0.599 53.536 54.000 0.225 0.000 0.880 159 D CB 2.493 43.462 40.800 0.283 0.000 1.457 159 D HN 0.398 nan 8.370 nan 0.000 0.475 160 D N 0.803 121.328 120.400 0.208 0.000 2.210 160 D HA 0.148 4.788 4.640 -0.000 0.000 0.249 160 D C -1.725 174.692 176.300 0.196 0.000 1.062 160 D CA -2.047 52.013 54.000 0.099 0.000 0.891 160 D CB 2.423 43.298 40.800 0.125 0.000 1.186 160 D HN -0.148 nan 8.370 nan 0.000 0.432 161 P HA -0.141 nan 4.420 nan 0.000 0.217 161 P C 1.354 178.828 177.300 0.290 0.000 1.148 161 P CA 1.241 64.284 63.100 -0.096 0.000 0.834 161 P CB -0.101 31.344 31.700 -0.425 0.000 0.783 162 I N -5.105 115.580 120.570 0.191 0.000 3.428 162 I HA 0.113 4.283 4.170 -0.000 0.000 0.286 162 I C -0.242 175.970 176.117 0.157 0.000 1.287 162 I CA 0.231 61.603 61.300 0.120 0.000 1.396 162 I CB -0.507 37.484 38.000 -0.013 0.000 1.062 162 I HN -0.265 nan 8.210 nan 0.000 0.471 163 D N 2.396 122.942 120.400 0.242 0.000 2.414 163 D HA 0.008 4.647 4.640 -0.000 0.000 0.242 163 D C 1.607 178.012 176.300 0.174 0.000 1.129 163 D CA 0.620 54.738 54.000 0.197 0.000 0.885 163 D CB 1.686 42.615 40.800 0.215 0.000 1.198 163 D HN 0.318 nan 8.370 nan 0.000 0.437 164 S N 2.149 117.919 115.700 0.117 0.000 2.428 164 S HA -0.118 4.352 4.470 -0.000 0.000 0.230 164 S C 1.501 176.222 174.600 0.203 0.000 1.014 164 S CA 0.209 58.473 58.200 0.107 0.000 0.957 164 S CB -0.336 62.877 63.200 0.021 0.000 0.784 164 S HN 0.603 nan 8.310 nan 0.000 0.499 165 L N 0.649 121.940 121.223 0.113 0.000 4.496 165 L HA -0.289 4.051 4.340 -0.000 0.000 0.419 165 L C 1.742 178.658 176.870 0.077 0.000 1.139 165 L CA 1.007 55.892 54.840 0.075 0.000 0.975 165 L CB -2.479 39.433 42.059 -0.245 0.000 2.099 165 L HN 0.641 nan 8.230 nan 0.000 0.818 166 E N -0.144 120.034 120.200 -0.037 0.000 2.118 166 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 166 E C 1.600 178.069 176.600 -0.219 0.000 0.992 166 E CA 2.047 58.338 56.400 -0.182 0.000 0.804 166 E CB -0.325 29.170 29.700 -0.342 0.000 0.741 166 E HN 0.699 nan 8.360 nan 0.000 0.458 167 Y N 0.882 121.200 120.300 0.031 0.000 2.314 167 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 167 Y C 2.206 178.048 175.900 -0.096 0.000 1.129 167 Y CA 1.449 59.518 58.100 -0.051 0.000 1.201 167 Y CB -0.565 37.834 38.460 -0.100 0.000 0.999 167 Y HN 0.172 nan 8.280 nan 0.000 0.541 168 H N -0.705 118.406 119.070 0.067 0.000 2.353 168 H HA -0.062 4.493 4.556 -0.000 0.000 0.300 168 H C 2.234 177.544 175.328 -0.029 0.000 1.090 168 H CA 1.603 57.649 56.048 -0.004 0.000 1.327 168 H CB -0.077 29.644 29.762 -0.068 0.000 1.383 168 H HN 0.139 nan 8.280 nan 0.000 0.508 169 R N 0.286 120.829 120.500 0.072 0.000 2.073 169 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 169 R C 2.379 178.683 176.300 0.007 0.000 1.134 169 R CA 1.538 57.647 56.100 0.015 0.000 0.952 169 R CB -0.203 30.092 30.300 -0.009 0.000 0.850 169 R HN 0.445 nan 8.270 nan 0.000 0.433 170 Q N 0.923 120.725 119.800 0.003 0.000 2.096 170 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 170 Q C 2.030 178.035 176.000 0.009 0.000 0.982 170 Q CA 1.631 57.437 55.803 0.007 0.000 0.850 170 Q CB -0.070 28.683 28.738 0.025 0.000 0.901 170 Q HN 0.367 nan 8.270 nan 0.000 0.422 171 I N 0.569 121.146 120.570 0.011 0.000 2.226 171 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 171 I C 2.475 178.588 176.117 -0.008 0.000 1.100 171 I CA 0.941 62.237 61.300 -0.007 0.000 1.374 171 I CB -0.429 37.555 38.000 -0.028 0.000 1.057 171 I HN 0.277 nan 8.210 nan 0.000 0.413 172 A N 0.701 123.521 122.820 0.001 0.000 1.902 172 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 172 A C 2.415 179.995 177.584 -0.007 0.000 1.181 172 A CA 1.895 53.931 52.037 -0.002 0.000 0.623 172 A CB -0.768 18.233 19.000 0.002 0.000 0.818 172 A HN 0.435 nan 8.150 nan 0.000 0.443 173 A N -1.000 121.817 122.820 -0.005 0.000 2.206 173 A HA 0.107 4.427 4.320 -0.000 0.000 0.211 173 A C 0.772 178.350 177.584 -0.010 0.000 1.158 173 A CA 0.762 52.795 52.037 -0.007 0.000 0.761 173 A CB -0.210 18.787 19.000 -0.006 0.000 0.801 173 A HN 0.387 nan 8.150 nan 0.000 0.473 174 D N 0.266 120.659 120.400 -0.012 0.000 2.396 174 D HA 0.190 4.830 4.640 -0.000 0.000 0.225 174 D C -0.302 175.986 176.300 -0.020 0.000 1.121 174 D CA -0.388 53.603 54.000 -0.016 0.000 0.853 174 D CB 0.637 41.427 40.800 -0.016 0.000 1.043 174 D HN 0.084 nan 8.370 nan 0.000 0.500 175 D N 1.500 121.889 120.400 -0.019 0.000 2.348 175 D HA -0.124 4.516 4.640 -0.000 0.000 0.216 175 D C 1.680 177.964 176.300 -0.027 0.000 0.970 175 D CA 0.489 54.476 54.000 -0.022 0.000 0.889 175 D CB 0.175 40.964 40.800 -0.018 0.000 0.912 175 D HN 0.452 nan 8.370 nan 0.000 0.524 176 S N -0.081 115.602 115.700 -0.029 0.000 2.561 176 S HA -0.018 4.451 4.470 -0.000 0.000 0.225 176 S C 0.906 175.480 174.600 -0.043 0.000 0.977 176 S CA -0.261 57.918 58.200 -0.035 0.000 0.926 176 S CB 0.080 63.259 63.200 -0.035 0.000 0.769 176 S HN 0.287 nan 8.310 nan 0.000 0.533 177 I N 1.953 122.498 120.570 -0.041 0.000 2.439 177 I HA 0.329 4.499 4.170 -0.000 0.000 0.285 177 I C -0.767 175.323 176.117 -0.046 0.000 1.021 177 I CA -0.759 60.512 61.300 -0.048 0.000 1.091 177 I CB 1.681 39.651 38.000 -0.050 0.000 1.242 177 I HN 0.007 nan 8.210 nan 0.000 0.439 178 D N 7.185 127.554 120.400 -0.052 0.000 2.369 178 D HA 0.143 4.783 4.640 -0.000 0.000 0.211 178 D C 0.506 176.772 176.300 -0.057 0.000 1.077 178 D CA 0.067 54.038 54.000 -0.048 0.000 0.842 178 D CB 0.061 40.834 40.800 -0.045 0.000 0.947 178 D HN 0.380 nan 8.370 nan 0.000 0.509 179 I N 1.357 121.886 120.570 -0.068 0.000 2.556 179 I HA 0.027 4.197 4.170 -0.000 0.000 0.284 179 I C 0.788 176.860 176.117 -0.075 0.000 1.114 179 I CA -0.272 60.979 61.300 -0.083 0.000 1.418 179 I CB 0.778 38.723 38.000 -0.092 0.000 1.394 179 I HN -0.021 nan 8.210 nan 0.000 0.552 180 E N 6.068 126.213 120.200 -0.091 0.000 2.259 180 E HA 0.286 4.635 4.350 -0.000 0.000 0.281 180 E C -1.323 175.225 176.600 -0.086 0.000 1.037 180 E CA -0.478 55.873 56.400 -0.083 0.000 0.854 180 E CB 1.122 30.761 29.700 -0.101 0.000 1.051 180 E HN 0.362 nan 8.360 nan 0.000 0.409 181 V N 4.238 124.128 119.914 -0.040 0.000 2.284 181 V HA 0.441 4.561 4.120 -0.000 0.000 0.274 181 V C -0.044 176.106 176.094 0.092 0.000 1.023 181 V CA -0.679 61.616 62.300 -0.008 0.000 0.808 181 V CB 0.831 32.632 31.823 -0.036 0.000 1.035 181 V HN 0.735 nan 8.190 nan 0.000 0.445 182 A N 7.916 130.763 122.820 0.045 0.000 2.306 182 A HA 0.945 5.265 4.320 -0.000 0.000 0.314 182 A C -2.523 175.076 177.584 0.024 0.000 1.164 182 A CA -1.761 50.291 52.037 0.025 0.000 0.822 182 A CB 1.061 20.033 19.000 -0.047 0.000 1.130 182 A HN 0.544 nan 8.150 nan 0.000 0.496 183 P HA 0.381 nan 4.420 nan 0.000 0.279 183 P C -0.661 176.627 177.300 -0.020 0.000 1.252 183 P CA -0.281 62.656 63.100 -0.272 0.000 0.811 183 P CB 1.421 32.638 31.700 -0.805 0.000 1.035 184 S N 0.760 116.536 115.700 0.127 0.000 2.521 184 S HA 0.264 4.734 4.470 -0.000 0.000 0.295 184 S C -0.936 173.863 174.600 0.331 0.000 1.098 184 S CA -0.592 57.712 58.200 0.173 0.000 0.999 184 S CB 1.048 64.336 63.200 0.147 0.000 1.034 184 S HN 0.525 nan 8.310 nan 0.000 0.483 185 W N 5.216 126.523 121.300 0.012 0.000 2.485 185 W HA 0.338 4.998 4.660 -0.000 0.000 0.315 185 W C -0.361 176.103 176.519 -0.092 0.000 1.304 185 W CA -0.269 56.979 57.345 -0.162 0.000 1.345 185 W CB 0.208 29.577 29.460 -0.152 0.000 1.368 185 W HN 0.627 nan 8.180 nan 0.000 0.497 186 R N 9.414 129.723 120.500 -0.319 0.000 2.363 186 R HA 0.236 4.576 4.340 -0.000 0.000 0.297 186 R C -2.057 173.987 176.300 -0.427 0.000 1.208 186 R CA -1.371 54.554 56.100 -0.291 0.000 1.121 186 R CB 1.120 31.372 30.300 -0.081 0.000 1.124 186 R HN 0.167 nan 8.270 nan 0.000 0.561 187 P HA 0.154 nan 4.420 nan 0.000 0.243 187 P C -0.505 176.720 177.300 -0.125 0.000 1.672 187 P CA -0.206 62.722 63.100 -0.287 0.000 1.000 187 P CB 0.708 32.345 31.700 -0.105 0.000 1.562 188 D N 1.499 121.755 120.400 -0.240 0.000 2.157 188 D HA -0.211 4.428 4.640 -0.000 0.000 0.191 188 D C 1.708 177.514 176.300 -0.824 0.000 1.004 188 D CA 1.632 55.220 54.000 -0.686 0.000 0.854 188 D CB -0.233 40.381 40.800 -0.309 0.000 0.936 188 D HN 0.301 nan 8.370 nan 0.000 0.446 189 K N 0.049 120.088 120.400 -0.603 0.000 2.211 189 K HA -0.033 4.286 4.320 -0.000 0.000 0.203 189 K C 2.073 178.473 176.600 -0.333 0.000 1.050 189 K CA 0.367 56.266 56.287 -0.647 0.000 0.945 189 K CB 0.144 31.884 32.500 -1.266 0.000 0.732 189 K HN 0.068 nan 8.250 nan 0.000 0.451 190 V N 1.260 121.077 119.914 -0.161 0.000 2.379 190 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 190 V C 1.980 178.384 176.094 0.517 0.000 1.044 190 V CA 1.727 64.210 62.300 0.306 0.000 1.036 190 V CB -0.557 31.470 31.823 0.341 0.000 0.664 190 V HN 0.323 nan 8.190 nan 0.000 0.453 191 F N 0.402 120.566 119.950 0.357 0.000 2.698 191 F HA 0.320 4.846 4.527 -0.000 0.000 0.295 191 F C 1.167 177.150 175.800 0.306 0.000 1.124 191 F CA -0.213 58.014 58.000 0.379 0.000 1.426 191 F CB -0.522 38.649 39.000 0.286 0.000 1.120 191 F HN -0.083 nan 8.300 nan 0.000 0.583 192 K N 2.184 122.555 120.400 -0.049 0.000 2.502 192 K HA 0.198 4.518 4.320 -0.000 0.000 0.244 192 K C 1.206 177.771 176.600 -0.058 0.000 1.249 192 K CA -0.160 56.117 56.287 -0.017 0.000 1.193 192 K CB 0.036 32.450 32.500 -0.143 0.000 1.674 192 K HN 0.425 nan 8.250 nan 0.000 0.302 193 I N 1.859 122.291 120.570 -0.229 0.000 2.423 193 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 193 I C 2.251 178.072 176.117 -0.493 0.000 1.151 193 I CA 1.444 62.215 61.300 -0.882 0.000 1.421 193 I CB 0.225 37.490 38.000 -1.225 0.000 1.079 193 I HN 0.478 nan 8.210 nan 0.000 0.431 194 E N 1.171 121.247 120.200 -0.206 0.000 2.427 194 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 194 E C 0.782 177.355 176.600 -0.046 0.000 1.028 194 E CA 0.218 56.553 56.400 -0.109 0.000 0.864 194 E CB -0.480 29.194 29.700 -0.043 0.000 0.813 194 E HN 0.462 nan 8.360 nan 0.000 0.514 195 L N 2.028 123.242 121.223 -0.015 0.000 2.417 195 L HA 0.056 4.395 4.340 -0.000 0.000 0.268 195 L C 1.209 178.120 176.870 0.068 0.000 1.158 195 L CA -0.592 54.265 54.840 0.028 0.000 0.819 195 L CB 0.459 42.539 42.059 0.034 0.000 1.112 195 L HN -0.182 nan 8.230 nan 0.000 0.458 196 D N 2.396 122.831 120.400 0.058 0.000 2.133 196 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 196 D C 1.784 178.146 176.300 0.103 0.000 0.997 196 D CA 1.651 55.694 54.000 0.071 0.000 0.840 196 D CB -0.007 40.827 40.800 0.055 0.000 0.947 196 D HN 0.837 nan 8.370 nan 0.000 0.452 197 G N -0.615 108.251 108.800 0.110 0.000 3.124 197 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.212 197 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.212 197 G C 1.098 176.095 174.900 0.162 0.000 1.181 197 G CA -0.387 44.784 45.100 0.119 0.000 0.803 197 G HN 0.144 nan 8.290 nan 0.000 0.529 198 F N 1.173 121.148 119.950 0.041 0.000 2.095 198 F HA -0.172 4.354 4.527 -0.000 0.000 0.298 198 F C 2.445 178.303 175.800 0.096 0.000 1.104 198 F CA 1.680 59.716 58.000 0.060 0.000 1.232 198 F CB -0.118 38.881 39.000 -0.003 0.000 0.987 198 F HN 0.040 nan 8.300 nan 0.000 0.475 199 V N 0.441 120.370 119.914 0.025 0.000 2.307 199 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 199 V C 2.136 178.165 176.094 -0.109 0.000 1.045 199 V CA 2.115 64.359 62.300 -0.093 0.000 1.024 199 V CB -0.808 31.037 31.823 0.037 0.000 0.651 199 V HN 0.262 nan 8.190 nan 0.000 0.449 200 D N -0.816 119.569 120.400 -0.025 0.000 2.123 200 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 200 D C 1.938 178.209 176.300 -0.049 0.000 0.992 200 D CA 1.689 55.678 54.000 -0.019 0.000 0.833 200 D CB -0.306 40.511 40.800 0.029 0.000 0.954 200 D HN 0.593 nan 8.370 nan 0.000 0.455 201 Y N 0.909 121.127 120.300 -0.136 0.000 2.200 201 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 201 Y C 2.164 177.939 175.900 -0.209 0.000 1.137 201 Y CA 0.871 58.883 58.100 -0.146 0.000 1.163 201 Y CB -0.357 38.027 38.460 -0.128 0.000 0.988 201 Y HN -0.106 nan 8.280 nan 0.000 0.518 202 L N 0.801 121.805 121.223 -0.365 0.000 2.083 202 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 202 L C 2.372 179.057 176.870 -0.310 0.000 1.083 202 L CA 1.708 56.302 54.840 -0.411 0.000 0.752 202 L CB -0.595 41.150 42.059 -0.524 0.000 0.899 202 L HN 0.141 nan 8.230 nan 0.000 0.433 203 R N -0.776 119.580 120.500 -0.240 0.000 2.096 203 R HA -0.153 4.186 4.340 -0.000 0.000 0.235 203 R C 2.197 178.382 176.300 -0.193 0.000 1.127 203 R CA 1.478 57.476 56.100 -0.171 0.000 0.968 203 R CB -0.237 29.994 30.300 -0.114 0.000 0.861 203 R HN 0.363 nan 8.270 nan 0.000 0.440 204 K N 0.278 120.517 120.400 -0.269 0.000 2.097 204 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 204 K C 1.954 178.372 176.600 -0.304 0.000 1.050 204 K CA 0.795 56.922 56.287 -0.267 0.000 0.938 204 K CB -0.138 32.185 32.500 -0.295 0.000 0.718 204 K HN 0.023 nan 8.250 nan 0.000 0.442 205 L N 2.081 123.036 121.223 -0.448 0.000 2.056 205 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 205 L C 1.781 178.556 176.870 -0.160 0.000 1.078 205 L CA 1.782 56.433 54.840 -0.314 0.000 0.749 205 L CB -0.279 41.580 42.059 -0.335 0.000 0.901 205 L HN 0.133 nan 8.230 nan 0.000 0.433 206 E N -0.422 119.684 120.200 -0.157 0.000 2.085 206 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 206 E C 2.159 178.713 176.600 -0.077 0.000 0.994 206 E CA 1.242 57.583 56.400 -0.097 0.000 0.801 206 E CB -0.310 29.335 29.700 -0.092 0.000 0.743 206 E HN 0.662 nan 8.360 nan 0.000 0.453 207 A N 1.392 124.158 122.820 -0.091 0.000 1.902 207 A HA -0.094 4.225 4.320 -0.000 0.000 0.217 207 A C 2.378 179.926 177.584 -0.059 0.000 1.181 207 A CA 1.677 53.673 52.037 -0.068 0.000 0.623 207 A CB -0.590 18.368 19.000 -0.071 0.000 0.818 207 A HN 0.296 nan 8.150 nan 0.000 0.443 208 A N -0.446 122.334 122.820 -0.066 0.000 1.898 208 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 208 A C 2.366 179.931 177.584 -0.032 0.000 1.181 208 A CA 1.926 53.934 52.037 -0.048 0.000 0.620 208 A CB -0.740 18.242 19.000 -0.030 0.000 0.819 208 A HN 1.044 nan 8.150 nan 0.000 0.442 209 A N -1.772 121.039 122.820 -0.015 0.000 2.132 209 A HA 0.280 4.599 4.320 -0.000 0.000 0.213 209 A C 0.858 178.439 177.584 -0.004 0.000 1.154 209 A CA 1.179 53.223 52.037 0.010 0.000 0.753 209 A CB -0.176 18.843 19.000 0.031 0.000 0.826 209 A HN 0.549 nan 8.150 nan 0.000 0.469 210 D N -1.445 118.943 120.400 -0.020 0.000 2.746 210 D HA -0.122 4.518 4.640 -0.000 0.000 0.236 210 D C -0.788 175.503 176.300 -0.015 0.000 1.129 210 D CA 0.930 54.918 54.000 -0.020 0.000 0.691 210 D CB -1.566 39.225 40.800 -0.015 0.000 1.077 210 D HN 0.222 nan 8.370 nan 0.000 0.432 211 V N 0.662 120.564 119.914 -0.020 0.000 2.638 211 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 211 V C 0.357 176.433 176.094 -0.029 0.000 1.052 211 V CA -0.824 61.464 62.300 -0.019 0.000 0.885 211 V CB 2.240 34.054 31.823 -0.014 0.000 0.999 211 V HN 0.179 nan 8.190 nan 0.000 0.424 212 S N 5.367 121.053 115.700 -0.024 0.000 2.528 212 S HA 0.566 5.036 4.470 -0.000 0.000 0.277 212 S C -0.215 174.369 174.600 -0.026 0.000 1.297 212 S CA -0.204 57.981 58.200 -0.025 0.000 1.052 212 S CB 0.304 63.494 63.200 -0.016 0.000 0.917 212 S HN 0.507 nan 8.310 nan 0.000 0.492 213 I N 3.258 123.810 120.570 -0.030 0.000 2.359 213 I HA 0.250 4.420 4.170 -0.000 0.000 0.284 213 I C 0.559 176.678 176.117 0.003 0.000 1.018 213 I CA -0.221 61.065 61.300 -0.024 0.000 1.173 213 I CB 1.344 39.320 38.000 -0.040 0.000 1.326 213 I HN 0.618 nan 8.210 nan 0.000 0.462 214 T N 3.787 118.352 114.554 0.018 0.000 3.075 214 T HA 0.250 4.600 4.350 -0.000 0.000 0.251 214 T C 0.900 175.644 174.700 0.072 0.000 0.979 214 T CA 0.133 62.258 62.100 0.041 0.000 1.033 214 T CB 0.412 69.298 68.868 0.029 0.000 1.104 214 T HN 0.386 nan 8.240 nan 0.000 0.473 215 R N -0.018 120.520 120.500 0.063 0.000 2.674 215 R HA 0.488 4.828 4.340 -0.000 0.000 0.266 215 R C 0.438 176.806 176.300 0.114 0.000 1.016 215 R CA -0.616 55.544 56.100 0.100 0.000 1.062 215 R CB 0.703 31.047 30.300 0.072 0.000 1.142 215 R HN 0.074 nan 8.270 nan 0.000 0.517 216 F N 1.238 121.205 119.950 0.028 0.000 2.171 216 F HA -0.233 4.294 4.527 -0.000 0.000 0.300 216 F C 1.761 177.493 175.800 -0.113 0.000 1.090 216 F CA 2.068 60.060 58.000 -0.013 0.000 1.293 216 F CB 0.009 38.988 39.000 -0.035 0.000 1.013 216 F HN 0.646 nan 8.300 nan 0.000 0.486 217 D N -0.096 120.325 120.400 0.034 0.000 2.218 217 D HA -0.183 4.457 4.640 -0.000 0.000 0.204 217 D C 1.708 177.914 176.300 -0.155 0.000 0.976 217 D CA 1.495 55.448 54.000 -0.078 0.000 0.853 217 D CB -0.201 40.598 40.800 -0.002 0.000 0.939 217 D HN 0.265 nan 8.370 nan 0.000 0.481 218 D N -0.229 120.105 120.400 -0.110 0.000 2.144 218 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 218 D C 2.038 178.236 176.300 -0.170 0.000 0.978 218 D CA 0.342 54.282 54.000 -0.100 0.000 0.833 218 D CB -0.288 40.482 40.800 -0.050 0.000 0.961 218 D HN 0.247 nan 8.370 nan 0.000 0.470 219 L N 1.289 122.346 121.223 -0.276 0.000 2.046 219 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 219 L C 2.179 178.759 176.870 -0.483 0.000 1.077 219 L CA 1.575 56.201 54.840 -0.356 0.000 0.747 219 L CB -0.249 41.510 42.059 -0.501 0.000 0.896 219 L HN -0.144 nan 8.230 nan 0.000 0.432 220 R N -0.991 119.082 120.500 -0.711 0.000 2.081 220 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 220 R C 2.215 178.335 176.300 -0.299 0.000 1.131 220 R CA 1.823 57.383 56.100 -0.901 0.000 0.960 220 R CB -0.437 29.323 30.300 -0.900 0.000 0.856 220 R HN 0.559 nan 8.270 nan 0.000 0.436 221 Q N 0.206 119.906 119.800 -0.167 0.000 2.050 221 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 221 Q C 2.288 178.293 176.000 0.007 0.000 0.980 221 Q CA 1.608 57.390 55.803 -0.035 0.000 0.840 221 Q CB -0.200 28.518 28.738 -0.034 0.000 0.898 221 Q HN 0.369 nan 8.270 nan 0.000 0.424 222 A N 0.995 123.802 122.820 -0.022 0.000 1.877 222 A HA -0.172 4.147 4.320 -0.000 0.000 0.216 222 A C 2.105 179.760 177.584 0.120 0.000 1.186 222 A CA 1.242 53.296 52.037 0.029 0.000 0.620 222 A CB -0.766 18.231 19.000 -0.006 0.000 0.822 222 A HN 0.288 nan 8.150 nan 0.000 0.443 223 L N -0.841 120.463 121.223 0.134 0.000 2.083 223 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 223 L C 2.785 179.846 176.870 0.318 0.000 1.083 223 L CA 1.697 56.741 54.840 0.339 0.000 0.752 223 L CB -0.959 41.341 42.059 0.403 0.000 0.899 223 L HN 0.344 nan 8.230 nan 0.000 0.433 224 T N -0.576 114.148 114.554 0.284 0.000 2.720 224 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 224 T C 2.036 176.810 174.700 0.124 0.000 1.037 224 T CA 1.255 63.471 62.100 0.193 0.000 1.144 224 T CB -0.165 68.817 68.868 0.190 0.000 0.864 224 T HN 0.294 nan 8.240 nan 0.000 0.444 225 R N 0.510 121.093 120.500 0.139 0.000 2.081 225 R HA 0.015 4.354 4.340 -0.000 0.000 0.235 225 R C 2.673 179.107 176.300 0.224 0.000 1.131 225 R CA 0.920 57.106 56.100 0.143 0.000 0.960 225 R CB -0.122 30.243 30.300 0.110 0.000 0.856 225 R HN 0.199 nan 8.270 nan 0.000 0.436 226 R N 0.812 121.490 120.500 0.297 0.000 2.115 226 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 226 R C 2.310 178.908 176.300 0.497 0.000 1.100 226 R CA 0.892 57.291 56.100 0.499 0.000 0.980 226 R CB -0.734 29.943 30.300 0.627 0.000 0.875 226 R HN 0.277 nan 8.270 nan 0.000 0.445 227 L N 0.818 122.098 121.223 0.095 0.000 2.046 227 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 227 L C 1.796 178.754 176.870 0.146 0.000 1.077 227 L CA 1.358 56.082 54.840 -0.193 0.000 0.747 227 L CB -0.438 41.322 42.059 -0.498 0.000 0.896 227 L HN 0.056 nan 8.230 nan 0.000 0.432 228 D N -1.280 119.203 120.400 0.139 0.000 2.144 228 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 228 D C 1.975 178.426 176.300 0.251 0.000 0.984 228 D CA 1.261 55.358 54.000 0.161 0.000 0.834 228 D CB -0.135 40.734 40.800 0.115 0.000 0.955 228 D HN 0.378 nan 8.370 nan 0.000 0.465 229 H N -0.477 118.735 119.070 0.237 0.000 2.321 229 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 229 H C 1.843 177.316 175.328 0.241 0.000 1.087 229 H CA 1.494 57.674 56.048 0.220 0.000 1.319 229 H CB -0.505 29.403 29.762 0.245 0.000 1.379 229 H HN 0.022 nan 8.280 nan 0.000 0.501 230 F N 0.544 120.575 119.950 0.136 0.000 2.095 230 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 230 F C 2.798 178.627 175.800 0.049 0.000 1.104 230 F CA 1.392 59.441 58.000 0.082 0.000 1.232 230 F CB -0.996 38.194 39.000 0.317 0.000 0.987 230 F HN 0.372 nan 8.300 nan 0.000 0.475 231 A N -0.159 122.897 122.820 0.393 0.000 1.908 231 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 231 A C 2.359 180.019 177.584 0.127 0.000 1.181 231 A CA 1.853 54.089 52.037 0.332 0.000 0.627 231 A CB -1.366 17.845 19.000 0.352 0.000 0.818 231 A HN 0.312 nan 8.150 nan 0.000 0.445 232 A N -1.756 121.107 122.820 0.072 0.000 2.121 232 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 232 A C 1.789 179.335 177.584 -0.064 0.000 1.154 232 A CA 1.420 53.464 52.037 0.011 0.000 0.679 232 A CB -0.853 18.162 19.000 0.025 0.000 0.795 232 A HN 0.585 nan 8.150 nan 0.000 0.458 233 C N -1.043 118.167 119.300 -0.150 0.000 2.693 233 C HA 0.500 4.960 4.460 -0.000 0.000 0.286 233 C C 1.822 176.727 174.990 -0.142 0.000 1.277 233 C CA 0.116 59.014 59.018 -0.200 0.000 1.705 233 C CB -1.108 26.395 27.740 -0.396 0.000 1.879 233 C HN 1.015 nan 8.230 nan 0.000 0.607 234 G N 0.035 108.787 108.800 -0.081 0.000 2.141 234 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.231 234 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.231 234 G C 0.259 175.089 174.900 -0.116 0.000 0.984 234 G CA 0.105 45.166 45.100 -0.065 0.000 0.660 234 G HN 0.588 nan 8.290 nan 0.000 0.525 235 C N 0.737 119.938 119.300 -0.165 0.000 2.653 235 C HA 0.640 5.100 4.460 -0.000 0.000 0.421 235 C C 1.679 176.265 174.990 -0.674 0.000 1.334 235 C CA 0.380 59.183 59.018 -0.359 0.000 1.885 235 C CB -0.150 27.383 27.740 -0.345 0.000 2.645 235 C HN 0.535 nan 8.230 nan 0.000 0.601 236 R N 3.060 123.165 120.500 -0.658 0.000 2.549 236 R HA 0.412 4.752 4.340 -0.000 0.000 0.361 236 R C -0.191 175.808 176.300 -0.502 0.000 0.969 236 R CA 0.097 55.813 56.100 -0.640 0.000 1.158 236 R CB 0.559 30.796 30.300 -0.105 0.000 1.456 236 R HN 0.750 nan 8.270 nan 0.000 0.540 237 A N 0.709 123.205 122.820 -0.540 0.000 2.609 237 A HA 0.689 5.009 4.320 -0.000 0.000 0.291 237 A C -0.885 176.643 177.584 -0.094 0.000 1.096 237 A CA -0.606 51.360 52.037 -0.119 0.000 0.684 237 A CB 1.688 20.832 19.000 0.238 0.000 1.282 237 A HN 0.089 nan 8.150 nan 0.000 0.412 238 S N 0.039 115.738 115.700 -0.002 0.000 2.627 238 S HA 0.855 5.324 4.470 -0.000 0.000 0.283 238 S C -1.339 173.296 174.600 0.060 0.000 1.127 238 S CA -0.511 57.707 58.200 0.029 0.000 0.863 238 S CB 2.112 65.167 63.200 -0.241 0.000 1.121 238 S HN 0.933 nan 8.310 nan 0.000 0.479 239 D N -0.875 119.500 120.400 -0.042 0.000 2.753 239 D HA 0.564 5.204 4.640 -0.000 0.000 0.224 239 D C -2.057 174.116 176.300 -0.211 0.000 1.213 239 D CA -0.189 53.835 54.000 0.040 0.000 0.833 239 D CB 1.561 42.418 40.800 0.094 0.000 1.607 239 D HN 0.735 nan 8.370 nan 0.000 0.463 240 H N 0.350 119.574 119.070 0.257 0.000 3.108 240 H HA 0.572 5.128 4.556 -0.000 0.000 0.329 240 H C 0.095 175.629 175.328 0.344 0.000 0.978 240 H CA -0.861 55.395 56.048 0.347 0.000 1.413 240 H CB 2.097 32.012 29.762 0.254 0.000 1.670 240 H HN 0.349 nan 8.280 nan 0.000 0.512 241 G N 3.428 112.493 108.800 0.442 0.000 2.356 241 G HA2 0.457 4.417 3.960 -0.000 0.000 0.300 241 G HA3 0.457 4.417 3.960 -0.000 0.000 0.300 241 G C -0.343 174.842 174.900 0.475 0.000 1.107 241 G CA -0.419 44.921 45.100 0.400 0.000 0.960 241 G HN 0.611 nan 8.290 nan 0.000 0.418 242 I N 2.605 123.445 120.570 0.450 0.000 2.390 242 I HA 0.235 4.404 4.170 -0.000 0.000 0.283 242 I C 0.295 176.631 176.117 0.365 0.000 1.016 242 I CA -0.548 61.002 61.300 0.417 0.000 1.151 242 I CB 1.981 40.176 38.000 0.326 0.000 1.293 242 I HN 0.434 nan 8.210 nan 0.000 0.458 243 E N 2.387 122.781 120.200 0.323 0.000 2.140 243 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 243 E C 0.045 176.779 176.600 0.223 0.000 0.973 243 E CA 0.921 57.482 56.400 0.268 0.000 0.829 243 E CB 0.332 30.166 29.700 0.222 0.000 0.781 243 E HN 0.453 nan 8.360 nan 0.000 0.466 244 T N 1.363 116.048 114.554 0.219 0.000 2.977 244 T HA 0.328 4.678 4.350 -0.000 0.000 0.346 244 T C -0.856 173.966 174.700 0.203 0.000 1.140 244 T CA -0.620 61.593 62.100 0.188 0.000 1.040 244 T CB 0.648 69.611 68.868 0.157 0.000 1.046 244 T HN -0.080 nan 8.240 nan 0.000 0.494 245 L N 5.147 126.487 121.223 0.195 0.000 2.385 245 L HA 0.427 4.766 4.340 -0.000 0.000 0.281 245 L C 0.197 177.182 176.870 0.192 0.000 1.106 245 L CA 0.361 55.310 54.840 0.183 0.000 0.856 245 L CB -0.203 41.956 42.059 0.166 0.000 1.186 245 L HN 0.476 nan 8.230 nan 0.000 0.453 246 R N 4.406 125.019 120.500 0.188 0.000 2.902 246 R HA 0.706 5.046 4.340 -0.000 0.000 0.258 246 R C -1.478 174.969 176.300 0.245 0.000 1.071 246 R CA -0.813 55.416 56.100 0.215 0.000 1.024 246 R CB 1.966 32.367 30.300 0.169 0.000 1.184 246 R HN 0.525 nan 8.270 nan 0.000 0.492 247 F N -0.010 120.005 119.950 0.108 0.000 2.635 247 F HA 0.625 5.152 4.527 -0.000 0.000 0.314 247 F C -1.845 174.013 175.800 0.096 0.000 1.119 247 F CA -0.302 57.699 58.000 0.002 0.000 1.000 247 F CB 2.041 40.883 39.000 -0.264 0.000 1.278 247 F HN 0.678 nan 8.300 nan 0.000 0.446 248 A N 5.544 127.774 122.820 -0.983 0.000 2.547 248 A HA 0.782 5.102 4.320 -0.000 0.000 0.297 248 A C -3.145 173.838 177.584 -1.002 0.000 1.056 248 A CA -1.788 49.886 52.037 -0.605 0.000 0.688 248 A CB 1.583 20.461 19.000 -0.204 0.000 1.282 248 A HN 0.398 nan 8.150 nan 0.000 0.400 249 P HA 0.153 nan 4.420 nan 0.000 0.264 249 P C -0.123 177.023 177.300 -0.256 0.000 1.183 249 P CA 0.069 63.001 63.100 -0.280 0.000 0.763 249 P CB 0.429 32.124 31.700 -0.009 0.000 0.807 250 V N 6.297 126.085 119.914 -0.209 0.000 2.450 250 V HA 0.063 4.183 4.120 -0.000 0.000 0.281 250 V C -1.048 174.961 176.094 -0.142 0.000 1.019 250 V CA -0.577 61.611 62.300 -0.187 0.000 1.062 250 V CB -0.429 31.306 31.823 -0.147 0.000 0.979 250 V HN 0.659 nan 8.190 nan 0.000 0.477 251 P HA 0.309 nan 4.420 nan 0.000 0.282 251 P C -0.810 176.412 177.300 -0.131 0.000 1.287 251 P CA -0.609 62.422 63.100 -0.115 0.000 0.792 251 P CB 0.646 32.283 31.700 -0.104 0.000 1.163 252 D N -0.930 119.415 120.400 -0.092 0.000 2.371 252 D HA -0.011 4.628 4.640 -0.000 0.000 0.242 252 D C 0.508 176.740 176.300 -0.113 0.000 1.218 252 D CA -0.135 53.813 54.000 -0.086 0.000 0.945 252 D CB -0.182 40.589 40.800 -0.047 0.000 1.137 252 D HN 0.130 nan 8.370 nan 0.000 0.464 253 D N 0.057 120.402 120.400 -0.091 0.000 2.149 253 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 253 D C 1.975 178.255 176.300 -0.033 0.000 0.990 253 D CA 2.178 56.132 54.000 -0.077 0.000 0.839 253 D CB -0.592 40.202 40.800 -0.010 0.000 0.948 253 D HN 0.570 nan 8.370 nan 0.000 0.460 254 A N 0.557 123.365 122.820 -0.020 0.000 1.908 254 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 254 A C 2.162 179.744 177.584 -0.004 0.000 1.181 254 A CA 2.076 54.112 52.037 -0.002 0.000 0.627 254 A CB -0.658 18.341 19.000 -0.002 0.000 0.818 254 A HN 0.205 nan 8.150 nan 0.000 0.445 255 Q N -0.034 119.750 119.800 -0.027 0.000 2.079 255 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 255 Q C 1.829 177.819 176.000 -0.017 0.000 0.974 255 Q CA 1.661 57.449 55.803 -0.025 0.000 0.840 255 Q CB -0.523 28.189 28.738 -0.043 0.000 0.898 255 Q HN 0.638 nan 8.270 nan 0.000 0.430 256 L N 0.461 121.642 121.223 -0.070 0.000 2.046 256 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 256 L C 1.883 178.831 176.870 0.130 0.000 1.077 256 L CA 1.400 56.206 54.840 -0.058 0.000 0.747 256 L CB -0.566 41.215 42.059 -0.463 0.000 0.896 256 L HN 0.243 nan 8.230 nan 0.000 0.432 257 D N 0.245 120.710 120.400 0.108 0.000 2.144 257 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 257 D C 2.230 178.593 176.300 0.105 0.000 0.984 257 D CA 1.516 55.599 54.000 0.139 0.000 0.834 257 D CB -0.071 40.786 40.800 0.094 0.000 0.955 257 D HN 0.330 nan 8.370 nan 0.000 0.465 258 A N 0.616 123.476 122.820 0.066 0.000 1.898 258 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 258 A C 2.373 179.984 177.584 0.046 0.000 1.181 258 A CA 0.784 52.849 52.037 0.046 0.000 0.620 258 A CB -0.654 18.362 19.000 0.026 0.000 0.819 258 A HN 0.181 nan 8.150 nan 0.000 0.442 259 I N -0.901 119.704 120.570 0.059 0.000 2.179 259 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 259 I C 2.434 178.554 176.117 0.006 0.000 1.088 259 I CA 1.226 62.547 61.300 0.036 0.000 1.357 259 I CB -0.296 37.751 38.000 0.078 0.000 1.051 259 I HN 0.358 nan 8.210 nan 0.000 0.409 260 L N 1.196 122.477 121.223 0.096 0.000 2.046 260 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 260 L C 2.352 179.270 176.870 0.080 0.000 1.077 260 L CA 2.140 57.039 54.840 0.099 0.000 0.747 260 L CB -1.282 40.949 42.059 0.287 0.000 0.896 260 L HN 0.192 nan 8.230 nan 0.000 0.432 261 G N -0.740 108.106 108.800 0.077 0.000 2.446 261 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 261 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 261 G C 1.697 176.618 174.900 0.035 0.000 1.168 261 G CA 0.894 46.028 45.100 0.056 0.000 0.771 261 G HN 0.405 nan 8.290 nan 0.000 0.551 262 K N -0.136 120.276 120.400 0.019 0.000 2.063 262 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 262 K C 2.603 179.201 176.600 -0.004 0.000 1.048 262 K CA 1.246 57.535 56.287 0.004 0.000 0.928 262 K CB -0.117 32.378 32.500 -0.009 0.000 0.713 262 K HN 0.110 nan 8.250 nan 0.000 0.442 263 R N 1.588 122.075 120.500 -0.023 0.000 2.073 263 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 263 R C 1.979 178.311 176.300 0.052 0.000 1.134 263 R CA 1.299 57.384 56.100 -0.025 0.000 0.952 263 R CB -0.622 29.602 30.300 -0.127 0.000 0.850 263 R HN 0.137 nan 8.270 nan 0.000 0.433 264 L N -0.160 121.109 121.223 0.075 0.000 2.191 264 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 264 L C 1.987 178.885 176.870 0.047 0.000 1.103 264 L CA 1.167 56.053 54.840 0.076 0.000 0.769 264 L CB -0.422 41.680 42.059 0.070 0.000 0.908 264 L HN 0.288 nan 8.230 nan 0.000 0.438 265 A N -0.572 122.269 122.820 0.034 0.000 2.251 265 A HA 0.321 4.641 4.320 -0.000 0.000 0.209 265 A C 1.758 179.355 177.584 0.021 0.000 1.187 265 A CA 0.633 52.685 52.037 0.024 0.000 0.823 265 A CB -0.417 18.595 19.000 0.019 0.000 0.846 265 A HN 0.496 nan 8.150 nan 0.000 0.486 266 G N -0.446 108.369 108.800 0.025 0.000 2.162 266 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.260 266 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.260 266 G C -0.067 174.839 174.900 0.010 0.000 0.976 266 G CA 0.453 45.565 45.100 0.021 0.000 0.655 266 G HN 0.657 nan 8.290 nan 0.000 0.533 267 E N 0.794 120.996 120.200 0.004 0.000 2.366 267 E HA 0.395 4.745 4.350 -0.000 0.000 0.266 267 E C 0.317 176.910 176.600 -0.011 0.000 1.051 267 E CA 0.058 56.457 56.400 -0.002 0.000 0.884 267 E CB 0.542 30.241 29.700 -0.002 0.000 1.006 267 E HN 0.156 nan 8.360 nan 0.000 0.417 268 T N 3.000 117.548 114.554 -0.010 0.000 2.870 268 T HA 0.180 4.529 4.350 -0.000 0.000 0.300 268 T C 0.242 174.929 174.700 -0.022 0.000 0.989 268 T CA -0.242 61.848 62.100 -0.016 0.000 1.139 268 T CB 0.154 69.016 68.868 -0.009 0.000 0.920 268 T HN 0.195 nan 8.240 nan 0.000 0.537 269 L N 2.964 124.165 121.223 -0.036 0.000 2.357 269 L HA 0.425 4.765 4.340 -0.000 0.000 0.273 269 L C 1.133 177.990 176.870 -0.022 0.000 1.080 269 L CA -0.852 53.965 54.840 -0.039 0.000 0.803 269 L CB 1.157 43.173 42.059 -0.072 0.000 1.174 269 L HN 0.716 nan 8.230 nan 0.000 0.443 270 S N 0.522 116.214 115.700 -0.013 0.000 2.614 270 S HA 0.155 4.625 4.470 -0.000 0.000 0.265 270 S C 0.805 175.408 174.600 0.004 0.000 1.303 270 S CA -0.713 57.486 58.200 -0.002 0.000 1.000 270 S CB 1.241 64.442 63.200 0.002 0.000 0.935 270 S HN 0.593 nan 8.310 nan 0.000 0.551 271 E N -0.008 120.201 120.200 0.014 0.000 2.153 271 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 271 E C 1.759 178.379 176.600 0.033 0.000 0.988 271 E CA 0.701 57.117 56.400 0.028 0.000 0.811 271 E CB -0.487 29.234 29.700 0.036 0.000 0.746 271 E HN 0.643 nan 8.360 nan 0.000 0.466 272 L N 1.678 122.917 121.223 0.026 0.000 2.056 272 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 272 L C 1.915 178.793 176.870 0.014 0.000 1.078 272 L CA 1.789 56.643 54.840 0.023 0.000 0.749 272 L CB -0.335 41.734 42.059 0.017 0.000 0.901 272 L HN 0.003 nan 8.230 nan 0.000 0.433 273 E N -0.427 119.780 120.200 0.011 0.000 2.077 273 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 273 E C 2.249 178.870 176.600 0.034 0.000 0.989 273 E CA 1.661 58.068 56.400 0.013 0.000 0.800 273 E CB -0.211 29.487 29.700 -0.004 0.000 0.746 273 E HN 0.560 nan 8.360 nan 0.000 0.452 274 I N 1.114 121.697 120.570 0.023 0.000 2.179 274 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 274 I C 2.571 178.747 176.117 0.099 0.000 1.088 274 I CA 0.998 62.323 61.300 0.042 0.000 1.357 274 I CB -0.359 37.657 38.000 0.026 0.000 1.051 274 I HN 0.090 nan 8.210 nan 0.000 0.409 275 A N 0.228 123.087 122.820 0.065 0.000 1.902 275 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 275 A C 2.268 179.840 177.584 -0.020 0.000 1.181 275 A CA 1.644 53.706 52.037 0.042 0.000 0.623 275 A CB -0.637 18.385 19.000 0.037 0.000 0.818 275 A HN 0.475 nan 8.150 nan 0.000 0.443 276 Q N -1.899 117.886 119.800 -0.024 0.000 2.050 276 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 276 Q C 1.967 177.948 176.000 -0.032 0.000 0.980 276 Q CA 1.712 57.470 55.803 -0.075 0.000 0.840 276 Q CB -0.303 28.401 28.738 -0.056 0.000 0.898 276 Q HN 0.746 nan 8.270 nan 0.000 0.424 277 F N 1.138 121.047 119.950 -0.067 0.000 2.084 277 F HA -0.211 4.316 4.527 -0.000 0.000 0.296 277 F C 2.284 178.133 175.800 0.082 0.000 1.111 277 F CA 1.728 59.727 58.000 -0.001 0.000 1.224 277 F CB -0.425 38.587 39.000 0.020 0.000 0.991 277 F HN -0.058 nan 8.300 nan 0.000 0.471 278 T N -0.412 114.334 114.554 0.320 0.000 2.684 278 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 278 T C 1.837 176.574 174.700 0.061 0.000 1.036 278 T CA 2.182 64.441 62.100 0.266 0.000 1.148 278 T CB -0.694 68.348 68.868 0.290 0.000 0.863 278 T HN 0.330 nan 8.240 nan 0.000 0.436 279 T N 1.862 116.400 114.554 -0.026 0.000 2.777 279 T HA 0.020 4.370 4.350 -0.000 0.000 0.266 279 T C 2.412 177.053 174.700 -0.100 0.000 1.040 279 T CA 1.072 63.110 62.100 -0.104 0.000 1.141 279 T CB -0.548 68.148 68.868 -0.286 0.000 0.868 279 T HN 0.432 nan 8.240 nan 0.000 0.444 280 A N 1.065 123.795 122.820 -0.150 0.000 1.908 280 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 280 A C 2.584 180.199 177.584 0.053 0.000 1.181 280 A CA 1.482 53.422 52.037 -0.162 0.000 0.627 280 A CB -1.035 17.681 19.000 -0.473 0.000 0.818 280 A HN 0.360 nan 8.150 nan 0.000 0.445 281 V N -0.025 119.915 119.914 0.042 0.000 2.307 281 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 281 V C 2.558 178.765 176.094 0.189 0.000 1.045 281 V CA 1.868 64.269 62.300 0.168 0.000 1.024 281 V CB -0.760 31.128 31.823 0.107 0.000 0.651 281 V HN 0.559 nan 8.190 nan 0.000 0.449 282 L N -0.461 120.788 121.223 0.043 0.000 2.046 282 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 282 L C 2.458 179.303 176.870 -0.043 0.000 1.077 282 L CA 1.069 55.871 54.840 -0.063 0.000 0.747 282 L CB -0.636 41.291 42.059 -0.219 0.000 0.896 282 L HN 0.195 nan 8.230 nan 0.000 0.432 283 V N -1.192 118.719 119.914 -0.006 0.000 2.307 283 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 283 V C 2.074 178.165 176.094 -0.004 0.000 1.045 283 V CA 1.923 64.212 62.300 -0.018 0.000 1.024 283 V CB -0.625 31.199 31.823 0.001 0.000 0.651 283 V HN 0.619 nan 8.190 nan 0.000 0.449 284 W N 0.504 121.753 121.300 -0.085 0.000 2.335 284 W HA -0.180 4.480 4.660 -0.000 0.000 0.311 284 W C 2.182 178.577 176.519 -0.207 0.000 1.213 284 W CA 1.735 59.025 57.345 -0.092 0.000 1.274 284 W CB -0.276 29.189 29.460 0.008 0.000 1.148 284 W HN 0.133 nan 8.180 nan 0.000 0.498 285 L N 0.357 121.537 121.223 -0.072 0.000 2.012 285 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 285 L C 2.734 178.954 176.870 -1.084 0.000 1.073 285 L CA 1.594 56.100 54.840 -0.556 0.000 0.748 285 L CB -1.597 40.414 42.059 -0.080 0.000 0.891 285 L HN 0.244 nan 8.230 nan 0.000 0.431 286 G N -0.206 108.271 108.800 -0.538 0.000 2.469 286 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 286 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 286 G C 1.716 176.393 174.900 -0.372 0.000 1.150 286 G CA 0.669 45.584 45.100 -0.309 0.000 0.763 286 G HN 0.308 nan 8.290 nan 0.000 0.561 287 R N -0.270 119.974 120.500 -0.427 0.000 2.096 287 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 287 R C 2.795 178.768 176.300 -0.544 0.000 1.127 287 R CA 1.288 57.142 56.100 -0.411 0.000 0.968 287 R CB -0.186 29.888 30.300 -0.376 0.000 0.861 287 R HN 0.311 nan 8.270 nan 0.000 0.440 288 Q N -0.212 119.085 119.800 -0.839 0.000 2.079 288 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 288 Q C 1.952 177.526 176.000 -0.710 0.000 0.974 288 Q CA 1.532 56.800 55.803 -0.892 0.000 0.840 288 Q CB -0.397 27.620 28.738 -1.201 0.000 0.898 288 Q HN 0.447 nan 8.270 nan 0.000 0.430 289 Y N 0.725 120.721 120.300 -0.507 0.000 2.242 289 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 289 Y C 2.419 178.128 175.900 -0.317 0.000 1.137 289 Y CA 0.566 58.422 58.100 -0.407 0.000 1.181 289 Y CB -1.154 37.241 38.460 -0.108 0.000 0.989 289 Y HN 0.112 nan 8.280 nan 0.000 0.527 290 A N 0.211 122.942 122.820 -0.149 0.000 1.898 290 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 290 A C 2.488 179.962 177.584 -0.182 0.000 1.181 290 A CA 1.717 53.669 52.037 -0.141 0.000 0.620 290 A CB -1.150 17.764 19.000 -0.143 0.000 0.819 290 A HN 0.369 nan 8.150 nan 0.000 0.442 291 A N -0.308 122.358 122.820 -0.257 0.000 1.969 291 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 291 A C 2.150 179.589 177.584 -0.241 0.000 1.169 291 A CA 1.382 53.276 52.037 -0.239 0.000 0.635 291 A CB -0.330 18.507 19.000 -0.272 0.000 0.810 291 A HN 0.545 nan 8.150 nan 0.000 0.445 292 R N -1.575 118.716 120.500 -0.348 0.000 2.300 292 R HA 0.242 4.581 4.340 -0.000 0.000 0.199 292 R C 1.119 177.353 176.300 -0.110 0.000 0.920 292 R CA 0.485 56.373 56.100 -0.353 0.000 1.046 292 R CB 0.053 29.834 30.300 -0.866 0.000 0.984 292 R HN 0.623 nan 8.270 nan 0.000 0.493 293 G N 0.774 109.531 108.800 -0.072 0.000 2.176 293 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.252 293 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.252 293 G C -0.548 174.455 174.900 0.172 0.000 1.024 293 G CA -0.169 44.945 45.100 0.023 0.000 0.755 293 G HN 0.148 nan 8.290 nan 0.000 0.507 294 W N -0.965 120.276 121.300 -0.099 0.000 2.359 294 W HA 0.688 5.348 4.660 -0.000 0.000 0.344 294 W C 0.788 177.187 176.519 -0.200 0.000 1.170 294 W CA -1.179 56.099 57.345 -0.112 0.000 1.296 294 W CB 0.676 30.094 29.460 -0.070 0.000 1.197 294 W HN 0.084 nan 8.180 nan 0.000 0.618 298 L N 2.498 123.797 121.223 0.125 0.000 2.343 298 L HA 0.521 4.861 4.340 -0.000 0.000 0.278 298 L C -0.935 175.955 176.870 0.033 0.000 0.996 298 L CA -0.672 54.242 54.840 0.125 0.000 0.831 298 L CB 1.086 43.179 42.059 0.057 0.000 1.232 298 L HN 0.633 nan 8.230 nan 0.000 0.413 299 H N 4.069 123.149 119.070 0.018 0.000 2.661 299 H HA 0.501 5.056 4.556 -0.000 0.000 0.290 299 H C -0.471 174.909 175.328 0.087 0.000 1.082 299 H CA -0.120 55.735 56.048 -0.321 0.000 1.234 299 H CB 0.746 29.990 29.762 -0.864 0.000 1.387 299 H HN 0.406 nan 8.280 nan 0.000 0.476 300 I N 1.661 122.453 120.570 0.370 0.000 2.412 300 I HA 0.427 4.597 4.170 -0.000 0.000 0.296 300 I C 1.004 177.475 176.117 0.590 0.000 0.987 300 I CA -0.233 61.337 61.300 0.450 0.000 1.180 300 I CB 1.912 40.095 38.000 0.305 0.000 1.340 300 I HN 0.846 nan 8.210 nan 0.000 0.455 301 G N 3.756 112.836 108.800 0.467 0.000 2.192 301 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.193 301 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.193 301 G C 0.236 175.293 174.900 0.263 0.000 0.999 301 G CA -0.192 45.117 45.100 0.348 0.000 0.659 301 G HN 0.930 nan 8.290 nan 0.000 0.503 302 A N 0.054 123.069 122.820 0.325 0.000 2.386 302 A HA 0.711 5.031 4.320 -0.000 0.000 0.248 302 A C 0.192 177.875 177.584 0.165 0.000 1.082 302 A CA 0.350 52.508 52.037 0.201 0.000 0.789 302 A CB 0.597 19.817 19.000 0.367 0.000 1.025 302 A HN 1.287 nan 8.150 nan 0.000 0.490 303 I N 1.764 122.388 120.570 0.091 0.000 2.382 303 I HA 0.417 4.586 4.170 -0.000 0.000 0.285 303 I C -0.189 175.988 176.117 0.101 0.000 1.007 303 I CA -0.500 60.849 61.300 0.082 0.000 1.142 303 I CB 0.641 38.665 38.000 0.040 0.000 1.289 303 I HN 0.772 nan 8.210 nan 0.000 0.453 304 R N 5.706 126.280 120.500 0.123 0.000 2.720 304 R HA 0.463 4.803 4.340 -0.000 0.000 0.272 304 R C -0.158 176.201 176.300 0.098 0.000 0.991 304 R CA -0.874 55.315 56.100 0.149 0.000 1.010 304 R CB 0.831 31.238 30.300 0.178 0.000 1.141 304 R HN 0.654 nan 8.270 nan 0.000 0.494 305 N N 1.871 120.662 118.700 0.151 0.000 2.714 305 N HA -0.196 4.544 4.740 -0.000 0.000 0.253 305 N C -0.251 175.280 175.510 0.035 0.000 1.024 305 N CA 0.430 53.546 53.050 0.110 0.000 0.726 305 N CB -0.999 37.435 38.487 -0.088 0.000 0.908 305 N HN 0.706 nan 8.380 nan 0.000 0.542 306 N N 0.262 119.026 118.700 0.106 0.000 2.396 306 N HA -0.086 4.654 4.740 -0.000 0.000 0.180 306 N C 0.329 175.865 175.510 0.044 0.000 1.028 306 N CA 0.564 53.654 53.050 0.066 0.000 0.893 306 N CB 0.111 38.652 38.487 0.090 0.000 0.967 306 N HN 0.375 nan 8.380 nan 0.000 0.440 307 N N 0.984 119.710 118.700 0.044 0.000 2.501 307 N HA 0.131 4.870 4.740 -0.000 0.000 0.245 307 N C 0.366 175.825 175.510 -0.085 0.000 0.974 307 N CA 0.023 53.043 53.050 -0.050 0.000 0.941 307 N CB 1.066 39.474 38.487 -0.132 0.000 1.122 307 N HN -0.141 nan 8.380 nan 0.000 0.507 308 T N 1.983 116.511 114.554 -0.043 0.000 2.777 308 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 308 T C 1.223 175.929 174.700 0.011 0.000 1.040 308 T CA 0.794 62.894 62.100 -0.001 0.000 1.141 308 T CB 0.088 68.946 68.868 -0.016 0.000 0.868 308 T HN 0.509 nan 8.240 nan 0.000 0.444 312 R N 0.992 121.489 120.500 -0.005 0.000 2.148 312 R HA 0.098 4.438 4.340 -0.000 0.000 0.227 312 R C 1.575 177.786 176.300 -0.148 0.000 1.103 312 R CA 1.903 57.967 56.100 -0.060 0.000 0.983 312 R CB -0.124 30.195 30.300 0.032 0.000 0.874 312 R HN 0.386 nan 8.270 nan 0.000 0.451 313 L N -0.532 120.602 121.223 -0.149 0.000 2.253 313 L HA 0.048 4.388 4.340 -0.000 0.000 0.205 313 L C 1.705 178.487 176.870 -0.148 0.000 1.078 313 L CA 0.733 55.497 54.840 -0.127 0.000 0.805 313 L CB 0.114 42.112 42.059 -0.100 0.000 0.963 313 L HN 0.131 nan 8.230 nan 0.000 0.459 314 L N -1.414 119.699 121.223 -0.182 0.000 2.749 314 L HA 0.420 4.760 4.340 -0.000 0.000 0.242 314 L C 1.058 177.811 176.870 -0.195 0.000 1.103 314 L CA 0.215 54.974 54.840 -0.136 0.000 0.906 314 L CB 0.216 42.257 42.059 -0.030 0.000 1.228 314 L HN 0.308 nan 8.230 nan 0.000 0.517 315 G N 1.255 109.790 108.800 -0.443 0.000 2.693 315 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.226 315 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.226 315 G C -2.779 171.977 174.900 -0.240 0.000 1.354 315 G CA -0.580 44.147 45.100 -0.621 0.000 0.873 315 G HN 0.026 nan 8.290 nan 0.000 0.562 316 P HA 0.387 nan 4.420 nan 0.000 0.276 316 P C 0.054 177.414 177.300 0.099 0.000 1.252 316 P CA 0.852 64.071 63.100 0.197 0.000 0.802 316 P CB 0.703 32.545 31.700 0.236 0.000 1.035 317 D N -0.416 120.045 120.400 0.102 0.000 2.723 317 D HA -0.124 4.516 4.640 -0.000 0.000 0.236 317 D C 0.138 176.262 176.300 -0.292 0.000 1.138 317 D CA 1.573 55.552 54.000 -0.035 0.000 0.676 317 D CB -1.729 39.048 40.800 -0.040 0.000 1.069 317 D HN 0.483 nan 8.370 nan 0.000 0.430 318 T N -2.797 111.697 114.554 -0.099 0.000 3.182 318 T HA 0.535 4.885 4.350 -0.000 0.000 0.277 318 T C 1.389 176.053 174.700 -0.060 0.000 1.013 318 T CA 0.365 62.435 62.100 -0.051 0.000 0.900 318 T CB 0.790 69.831 68.868 0.289 0.000 1.098 318 T HN 0.983 nan 8.240 nan 0.000 0.543 319 G N 1.242 109.935 108.800 -0.179 0.000 2.131 319 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.201 319 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.201 319 G C -0.000 174.627 174.900 -0.454 0.000 1.000 319 G CA -0.258 44.701 45.100 -0.235 0.000 0.680 319 G HN 0.516 nan 8.290 nan 0.000 0.514 320 F N 1.100 121.142 119.950 0.152 0.000 2.735 320 F HA 0.362 4.889 4.527 -0.000 0.000 0.304 320 F C 0.383 176.266 175.800 0.137 0.000 1.119 320 F CA -0.838 57.243 58.000 0.136 0.000 1.280 320 F CB 0.662 39.737 39.000 0.126 0.000 0.994 320 F HN -0.057 nan 8.300 nan 0.000 0.520 321 D N -0.065 120.500 120.400 0.275 0.000 2.217 321 D HA 0.608 5.248 4.640 -0.000 0.000 0.248 321 D C 0.216 176.590 176.300 0.123 0.000 1.008 321 D CA -0.040 54.108 54.000 0.246 0.000 0.914 321 D CB 1.886 42.934 40.800 0.413 0.000 1.182 321 D HN 0.130 nan 8.370 nan 0.000 0.451 322 S N -0.406 115.266 115.700 -0.047 0.000 2.880 322 S HA 0.582 5.051 4.470 -0.000 0.000 0.308 322 S C -0.560 173.843 174.600 -0.328 0.000 1.195 322 S CA -0.888 57.115 58.200 -0.327 0.000 0.866 322 S CB 0.357 63.375 63.200 -0.303 0.000 1.254 322 S HN 0.323 nan 8.310 nan 0.000 0.571 323 I N 2.004 122.333 120.570 -0.401 0.000 2.352 323 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 323 I C 1.087 177.143 176.117 -0.102 0.000 1.036 323 I CA -0.312 60.845 61.300 -0.239 0.000 1.336 323 I CB 0.710 38.556 38.000 -0.256 0.000 1.407 323 I HN 0.869 nan 8.210 nan 0.000 0.497 324 G N 3.762 112.552 108.800 -0.017 0.000 2.557 324 G HA2 0.404 4.364 3.960 -0.000 0.000 0.292 324 G HA3 0.404 4.364 3.960 -0.000 0.000 0.292 324 G C -0.365 174.563 174.900 0.046 0.000 1.237 324 G CA -0.249 44.870 45.100 0.031 0.000 0.978 324 G HN 0.772 nan 8.290 nan 0.000 0.498 325 D N -1.368 119.066 120.400 0.057 0.000 3.118 325 D HA 0.032 4.672 4.640 -0.000 0.000 0.352 325 D C -0.421 175.921 176.300 0.069 0.000 1.498 325 D CA -0.655 53.381 54.000 0.060 0.000 0.759 325 D CB -0.871 39.950 40.800 0.036 0.000 1.251 325 D HN 0.097 nan 8.370 nan 0.000 0.504 326 N N 0.499 119.252 118.700 0.089 0.000 2.444 326 N HA 0.169 4.908 4.740 -0.000 0.000 0.255 326 N C -0.045 175.525 175.510 0.100 0.000 1.255 326 N CA -0.051 53.055 53.050 0.093 0.000 0.933 326 N CB 0.421 38.977 38.487 0.114 0.000 1.143 326 N HN 0.249 nan 8.380 nan 0.000 0.453 327 N N 0.410 119.168 118.700 0.096 0.000 2.497 327 N HA 0.199 4.939 4.740 -0.000 0.000 0.271 327 N C 1.005 176.597 175.510 0.136 0.000 1.142 327 N CA -0.175 52.936 53.050 0.102 0.000 0.965 327 N CB 1.001 39.540 38.487 0.086 0.000 1.077 327 N HN 0.566 nan 8.380 nan 0.000 0.462 328 I N -1.604 119.047 120.570 0.135 0.000 4.526 328 I HA 0.151 4.320 4.170 -0.000 0.000 0.330 328 I C 1.621 177.818 176.117 0.135 0.000 1.323 328 I CA -0.254 61.134 61.300 0.147 0.000 1.218 328 I CB 0.268 38.348 38.000 0.133 0.000 1.233 328 I HN 0.421 nan 8.210 nan 0.000 0.430 329 S N 1.323 117.099 115.700 0.128 0.000 2.368 329 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 329 S C 1.805 176.477 174.600 0.120 0.000 1.030 329 S CA 1.272 59.533 58.200 0.102 0.000 0.999 329 S CB -1.124 62.128 63.200 0.087 0.000 0.844 329 S HN 0.786 nan 8.310 nan 0.000 0.459 330 W N 2.639 123.938 121.300 -0.001 0.000 2.354 330 W HA 0.065 4.725 4.660 -0.000 0.000 0.315 330 W C 2.666 179.148 176.519 -0.062 0.000 1.206 330 W CA 1.671 59.001 57.345 -0.026 0.000 1.290 330 W CB -0.781 28.675 29.460 -0.006 0.000 1.152 330 W HN 0.363 nan 8.180 nan 0.000 0.489 331 A N 0.207 123.052 122.820 0.042 0.000 1.902 331 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 331 A C 1.954 179.392 177.584 -0.244 0.000 1.181 331 A CA 1.874 53.804 52.037 -0.178 0.000 0.623 331 A CB -1.237 17.870 19.000 0.177 0.000 0.818 331 A HN 0.454 nan 8.150 nan 0.000 0.443 332 L N -0.150 121.008 121.223 -0.108 0.000 2.017 332 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 332 L C 2.624 179.383 176.870 -0.185 0.000 1.073 332 L CA 2.629 57.408 54.840 -0.101 0.000 0.745 332 L CB -0.899 41.150 42.059 -0.017 0.000 0.894 332 L HN 0.371 nan 8.230 nan 0.000 0.432 333 S N -0.790 114.802 115.700 -0.181 0.000 2.353 333 S HA -0.188 4.281 4.470 -0.000 0.000 0.222 333 S C 2.180 176.582 174.600 -0.331 0.000 1.035 333 S CA 1.063 59.186 58.200 -0.128 0.000 1.025 333 S CB -0.258 62.890 63.200 -0.087 0.000 0.902 333 S HN 0.469 nan 8.310 nan 0.000 0.440 334 R N 0.622 120.690 120.500 -0.719 0.000 2.120 334 R HA 0.017 4.357 4.340 -0.000 0.000 0.234 334 R C 2.276 178.061 176.300 -0.858 0.000 1.123 334 R CA 0.946 56.377 56.100 -1.115 0.000 0.975 334 R CB -1.508 27.406 30.300 -2.310 0.000 0.866 334 R HN 0.476 nan 8.270 nan 0.000 0.446 335 L N 0.905 121.796 121.223 -0.554 0.000 2.027 335 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 335 L C 2.156 178.879 176.870 -0.245 0.000 1.074 335 L CA 1.526 56.262 54.840 -0.173 0.000 0.745 335 L CB -0.448 41.561 42.059 -0.084 0.000 0.898 335 L HN 0.046 nan 8.230 nan 0.000 0.433 336 L N -0.739 120.251 121.223 -0.389 0.000 2.056 336 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 336 L C 2.289 178.781 176.870 -0.629 0.000 1.078 336 L CA 1.499 55.973 54.840 -0.610 0.000 0.749 336 L CB -0.763 40.693 42.059 -1.005 0.000 0.901 336 L HN 0.309 nan 8.230 nan 0.000 0.433 337 D N -0.160 119.959 120.400 -0.469 0.000 2.178 337 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 337 D C 1.270 177.505 176.300 -0.108 0.000 0.980 337 D CA 0.492 54.415 54.000 -0.128 0.000 0.842 337 D CB 0.156 40.974 40.800 0.030 0.000 0.948 337 D HN 0.127 nan 8.370 nan 0.000 0.472 341 V N 1.081 120.994 119.914 -0.002 0.000 2.469 341 V HA -0.109 4.011 4.120 -0.000 0.000 0.251 341 V C 1.879 177.970 176.094 -0.005 0.000 1.064 341 V CA 2.957 65.262 62.300 0.007 0.000 1.066 341 V CB -0.408 31.419 31.823 0.006 0.000 0.667 341 V HN 0.593 nan 8.190 nan 0.000 0.461 342 T N -2.801 111.741 114.554 -0.020 0.000 3.163 342 T HA 0.141 4.491 4.350 -0.000 0.000 0.252 342 T C 0.898 175.578 174.700 -0.033 0.000 1.056 342 T CA 0.457 62.541 62.100 -0.026 0.000 0.947 342 T CB -0.487 68.361 68.868 -0.034 0.000 1.016 342 T HN 0.518 nan 8.240 nan 0.000 0.554 343 N N 1.589 120.273 118.700 -0.028 0.000 2.758 343 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 343 N C -0.266 175.213 175.510 -0.052 0.000 1.076 343 N CA 0.768 53.801 53.050 -0.030 0.000 0.696 343 N CB -1.639 36.833 38.487 -0.025 0.000 0.979 343 N HN 0.795 nan 8.380 nan 0.000 0.550 344 E N -0.298 119.861 120.200 -0.068 0.000 2.869 344 E HA 0.148 4.497 4.350 -0.000 0.000 0.207 344 E C -0.401 176.133 176.600 -0.109 0.000 0.986 344 E CA -0.551 55.790 56.400 -0.098 0.000 1.131 344 E CB 0.408 30.038 29.700 -0.116 0.000 1.098 344 E HN 0.288 nan 8.360 nan 0.000 0.459 345 L N 2.527 123.695 121.223 -0.093 0.000 2.290 345 L HA 0.357 4.696 4.340 -0.000 0.000 0.284 345 L C -2.424 174.398 176.870 -0.081 0.000 1.078 345 L CA -1.832 52.944 54.840 -0.106 0.000 0.815 345 L CB 0.480 42.466 42.059 -0.122 0.000 1.162 345 L HN -0.109 nan 8.230 nan 0.000 0.435 346 P HA 0.182 nan 4.420 nan 0.000 0.279 346 P C -1.249 176.006 177.300 -0.074 0.000 1.276 346 P CA -0.746 62.321 63.100 -0.056 0.000 0.801 346 P CB 0.635 32.345 31.700 0.017 0.000 1.127 347 K N 0.066 120.385 120.400 -0.135 0.000 2.511 347 K HA 0.207 4.527 4.320 -0.000 0.000 0.280 347 K C 0.049 176.594 176.600 -0.091 0.000 1.008 347 K CA 0.835 57.006 56.287 -0.193 0.000 1.050 347 K CB -0.364 31.789 32.500 -0.578 0.000 0.889 347 K HN 0.420 nan 8.250 nan 0.000 0.484 348 T N 3.338 117.902 114.554 0.017 0.000 2.916 348 T HA 0.489 4.839 4.350 -0.000 0.000 0.298 348 T C -0.358 174.363 174.700 0.034 0.000 1.031 348 T CA -0.699 61.410 62.100 0.014 0.000 0.993 348 T CB 0.996 69.848 68.868 -0.027 0.000 1.045 348 T HN 0.340 nan 8.240 nan 0.000 0.454 349 I N 3.352 123.917 120.570 -0.008 0.000 2.436 349 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 349 I C -0.748 175.253 176.117 -0.193 0.000 1.010 349 I CA -0.902 60.322 61.300 -0.127 0.000 1.098 349 I CB 1.601 39.505 38.000 -0.160 0.000 1.266 349 I HN 0.308 nan 8.210 nan 0.000 0.434 350 L N 6.559 127.653 121.223 -0.215 0.000 2.317 350 L HA 0.538 4.877 4.340 -0.000 0.000 0.281 350 L C -1.272 175.486 176.870 -0.187 0.000 1.024 350 L CA -0.758 54.014 54.840 -0.115 0.000 0.810 350 L CB 1.229 43.293 42.059 0.008 0.000 1.240 350 L HN 0.432 nan 8.230 nan 0.000 0.427 351 Y N 1.030 121.311 120.300 -0.032 0.000 2.462 351 Y HA 0.527 5.077 4.550 -0.000 0.000 0.346 351 Y C 0.017 176.081 175.900 0.273 0.000 0.976 351 Y CA -1.030 57.109 58.100 0.064 0.000 1.044 351 Y CB 1.995 40.223 38.460 -0.386 0.000 1.230 351 Y HN 0.604 nan 8.280 nan 0.000 0.455 352 C N 1.898 121.593 119.300 0.658 0.000 2.455 352 C HA 0.574 5.034 4.460 -0.000 0.000 0.320 352 C C 0.841 176.273 174.990 0.737 0.000 1.226 352 C CA -0.846 58.537 59.018 0.608 0.000 1.569 352 C CB 0.516 28.504 27.740 0.413 0.000 2.200 352 C HN 1.030 nan 8.230 nan 0.000 0.491 353 L N 1.928 123.550 121.223 0.666 0.000 2.270 353 L HA 0.230 4.569 4.340 -0.000 0.000 0.210 353 L C 0.983 177.982 176.870 0.215 0.000 1.104 353 L CA 1.434 56.485 54.840 0.351 0.000 0.804 353 L CB -0.508 41.592 42.059 0.069 0.000 0.937 353 L HN 0.890 nan 8.230 nan 0.000 0.450 354 N N 0.201 119.033 118.700 0.219 0.000 2.439 354 N HA 0.175 4.915 4.740 -0.000 0.000 0.249 354 N C -1.950 173.668 175.510 0.179 0.000 1.003 354 N CA -2.113 51.024 53.050 0.144 0.000 0.942 354 N CB 1.456 40.009 38.487 0.109 0.000 1.115 354 N HN 0.002 nan 8.380 nan 0.000 0.505 355 P HA -0.145 nan 4.420 nan 0.000 0.225 355 P C 0.950 178.335 177.300 0.141 0.000 1.148 355 P CA 0.836 64.046 63.100 0.184 0.000 0.779 355 P CB 0.165 31.961 31.700 0.160 0.000 0.780 356 R N 0.220 120.783 120.500 0.105 0.000 2.193 356 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 356 R C 0.783 177.129 176.300 0.077 0.000 1.110 356 R CA 1.420 57.567 56.100 0.079 0.000 0.988 356 R CB -0.935 29.402 30.300 0.061 0.000 0.871 356 R HN 0.050 nan 8.270 nan 0.000 0.458 357 D N 0.340 120.801 120.400 0.101 0.000 2.339 357 D HA 0.017 4.657 4.640 -0.000 0.000 0.217 357 D C 0.621 176.940 176.300 0.031 0.000 1.050 357 D CA 0.035 54.081 54.000 0.076 0.000 0.856 357 D CB 0.003 40.870 40.800 0.112 0.000 0.922 357 D HN 0.219 nan 8.370 nan 0.000 0.518 358 N N 1.398 120.149 118.700 0.084 0.000 2.036 358 N HA -0.182 4.558 4.740 -0.000 0.000 0.195 358 N C 1.572 176.961 175.510 -0.202 0.000 1.037 358 N CA 1.190 54.271 53.050 0.052 0.000 0.855 358 N CB -0.109 38.519 38.487 0.235 0.000 1.033 358 N HN 0.269 nan 8.380 nan 0.000 0.423 359 E N 0.059 120.209 120.200 -0.083 0.000 2.152 359 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 359 E C 2.105 178.620 176.600 -0.141 0.000 0.983 359 E CA 0.202 56.541 56.400 -0.102 0.000 0.818 359 E CB -0.255 29.425 29.700 -0.034 0.000 0.758 359 E HN 0.064 nan 8.360 nan 0.000 0.467 360 V N 0.597 120.445 119.914 -0.110 0.000 2.287 360 V HA -0.262 3.857 4.120 -0.000 0.000 0.248 360 V C 2.024 178.022 176.094 -0.159 0.000 1.053 360 V CA 1.494 63.740 62.300 -0.089 0.000 1.027 360 V CB -0.392 31.412 31.823 -0.031 0.000 0.646 360 V HN 0.199 nan 8.190 nan 0.000 0.447 361 L N 0.236 121.289 121.223 -0.284 0.000 2.027 361 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 361 L C 2.610 179.169 176.870 -0.518 0.000 1.074 361 L CA 2.195 56.787 54.840 -0.413 0.000 0.745 361 L CB -1.206 40.519 42.059 -0.558 0.000 0.898 361 L HN 0.276 nan 8.230 nan 0.000 0.433 362 A N -1.061 121.322 122.820 -0.729 0.000 1.978 362 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 362 A C 1.535 179.011 177.584 -0.180 0.000 1.170 362 A CA 1.808 53.598 52.037 -0.413 0.000 0.636 362 A CB -1.249 17.601 19.000 -0.250 0.000 0.810 362 A HN 0.498 nan 8.150 nan 0.000 0.448 366 G N 2.046 110.832 108.800 -0.024 0.000 2.498 366 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 366 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 366 G C 1.010 175.831 174.900 -0.133 0.000 1.119 366 G CA 1.246 46.310 45.100 -0.059 0.000 0.766 366 G HN 0.454 nan 8.290 nan 0.000 0.552 367 N N 0.041 118.595 118.700 -0.244 0.000 2.457 367 N HA 0.025 4.765 4.740 -0.000 0.000 0.180 367 N C 0.222 175.277 175.510 -0.757 0.000 1.050 367 N CA 0.552 53.250 53.050 -0.587 0.000 0.906 367 N CB -0.012 37.885 38.487 -0.982 0.000 0.968 367 N HN 0.373 nan 8.380 nan 0.000 0.445 368 F N 0.690 120.613 119.950 -0.045 0.000 2.814 368 F HA 0.311 4.838 4.527 -0.000 0.000 0.326 368 F C 0.569 176.349 175.800 -0.032 0.000 1.159 368 F CA -0.670 57.304 58.000 -0.043 0.000 1.234 368 F CB 0.152 39.122 39.000 -0.050 0.000 1.016 368 F HN -0.309 nan 8.300 nan 0.000 0.510 369 Q N 0.957 120.806 119.800 0.080 0.000 2.535 369 Q HA 0.565 4.904 4.340 -0.000 0.000 0.228 369 Q C 0.534 176.559 176.000 0.042 0.000 1.062 369 Q CA 0.112 55.948 55.803 0.056 0.000 0.967 369 Q CB 1.255 30.007 28.738 0.023 0.000 1.273 369 Q HN 0.441 nan 8.270 nan 0.000 0.554 370 G N 0.619 109.437 108.800 0.029 0.000 2.672 370 G HA2 0.613 4.573 3.960 -0.000 0.000 0.292 370 G HA3 0.613 4.573 3.960 -0.000 0.000 0.292 370 G C -2.669 172.234 174.900 0.005 0.000 1.375 370 G CA -0.969 44.140 45.100 0.014 0.000 0.890 370 G HN 0.406 nan 8.290 nan 0.000 0.476 371 P HA 0.407 nan 4.420 nan 0.000 0.277 371 P C 0.851 178.146 177.300 -0.008 0.000 1.240 371 P CA 0.913 64.010 63.100 -0.005 0.000 0.798 371 P CB 1.420 33.115 31.700 -0.008 0.000 0.979 372 G N 0.917 109.714 108.800 -0.006 0.000 2.184 372 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 372 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 372 G C -0.084 174.811 174.900 -0.008 0.000 0.975 372 G CA 0.311 45.406 45.100 -0.008 0.000 0.642 372 G HN 0.703 nan 8.290 nan 0.000 0.536 373 I N 0.044 120.614 120.570 -0.001 0.000 2.619 373 I HA 0.684 4.854 4.170 -0.000 0.000 0.292 373 I C 0.072 176.208 176.117 0.032 0.000 1.100 373 I CA -0.904 60.401 61.300 0.008 0.000 1.043 373 I CB 1.809 39.803 38.000 -0.010 0.000 1.239 373 I HN 0.357 nan 8.210 nan 0.000 0.420 374 A N 5.291 128.139 122.820 0.046 0.000 2.437 374 A HA 0.549 4.868 4.320 -0.000 0.000 0.303 374 A C 0.767 178.389 177.584 0.063 0.000 1.324 374 A CA 0.462 52.526 52.037 0.046 0.000 0.983 374 A CB -0.845 18.178 19.000 0.037 0.000 1.142 374 A HN 1.623 nan 8.150 nan 0.000 0.541 375 G N 2.564 111.397 108.800 0.055 0.000 2.417 375 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.291 375 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.291 375 G C 0.733 175.707 174.900 0.123 0.000 1.094 375 G CA 0.496 45.626 45.100 0.051 0.000 1.146 375 G HN 0.993 nan 8.290 nan 0.000 0.519 376 K N -1.078 119.399 120.400 0.127 0.000 2.044 376 K HA -0.043 4.276 4.320 -0.000 0.000 0.210 376 K C 1.088 177.796 176.600 0.180 0.000 1.049 376 K CA 1.899 58.276 56.287 0.150 0.000 0.927 376 K CB -0.065 32.470 32.500 0.058 0.000 0.713 376 K HN 0.451 nan 8.250 nan 0.000 0.443 377 V N 2.615 122.593 119.914 0.107 0.000 2.398 377 V HA 0.231 4.351 4.120 -0.000 0.000 0.286 377 V C -0.421 175.699 176.094 0.043 0.000 1.026 377 V CA -0.750 61.599 62.300 0.081 0.000 0.868 377 V CB 1.465 33.341 31.823 0.088 0.000 0.982 377 V HN 0.221 nan 8.190 nan 0.000 0.443 378 Q N 2.904 122.705 119.800 0.001 0.000 2.351 378 Q HA 0.518 4.858 4.340 -0.000 0.000 0.273 378 Q C -1.252 174.777 176.000 0.048 0.000 1.077 378 Q CA -0.711 55.080 55.803 -0.020 0.000 0.843 378 Q CB 3.120 31.750 28.738 -0.181 0.000 1.367 378 Q HN 0.652 nan 8.270 nan 0.000 0.449 379 F N 0.971 120.864 119.950 -0.095 0.000 2.361 379 F HA 0.529 5.055 4.527 -0.000 0.000 0.364 379 F C 0.213 175.961 175.800 -0.086 0.000 1.117 379 F CA -1.104 56.823 58.000 -0.122 0.000 1.071 379 F CB 0.691 39.632 39.000 -0.098 0.000 1.188 379 F HN 0.529 nan 8.300 nan 0.000 0.464 380 G N 3.404 112.006 108.800 -0.330 0.000 2.544 380 G HA2 0.240 4.200 3.960 -0.000 0.000 0.242 380 G HA3 0.240 4.200 3.960 -0.000 0.000 0.242 380 G C -0.222 174.582 174.900 -0.160 0.000 1.247 380 G CA -0.435 44.417 45.100 -0.413 0.000 0.840 380 G HN 0.790 nan 8.290 nan 0.000 0.578 381 S N -0.153 115.719 115.700 0.288 0.000 2.563 381 S HA 0.319 4.788 4.470 -0.000 0.000 0.284 381 S C 1.344 176.130 174.600 0.309 0.000 1.331 381 S CA 0.179 58.581 58.200 0.335 0.000 1.047 381 S CB -0.037 63.340 63.200 0.295 0.000 0.859 381 S HN 1.216 nan 8.310 nan 0.000 0.514 382 G N 3.620 112.575 108.800 0.259 0.000 2.093 382 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.250 382 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.250 382 G C -0.514 174.680 174.900 0.489 0.000 1.056 382 G CA -0.137 45.165 45.100 0.336 0.000 0.916 382 G HN 0.700 nan 8.290 nan 0.000 0.421 383 W N 5.572 127.088 121.300 0.360 0.000 2.390 383 W HA 0.528 5.188 4.660 -0.000 0.000 0.312 383 W C 0.438 177.236 176.519 0.465 0.000 1.123 383 W CA -1.688 55.897 57.345 0.399 0.000 1.202 383 W CB 0.225 29.969 29.460 0.473 0.000 1.251 383 W HN 0.753 nan 8.180 nan 0.000 0.511 384 W N 4.536 125.854 121.300 0.031 0.000 2.388 384 W HA -0.466 4.194 4.660 -0.000 0.000 0.302 384 W C 1.406 177.888 176.519 -0.061 0.000 1.799 384 W CA 2.176 59.346 57.345 -0.293 0.000 1.908 384 W CB -2.165 26.664 29.460 -1.052 0.000 0.927 384 W HN 0.434 nan 8.180 nan 0.000 0.459 385 F N 1.820 121.861 119.950 0.152 0.000 2.250 385 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 385 F C 2.188 178.100 175.800 0.187 0.000 1.077 385 F CA 2.253 60.321 58.000 0.113 0.000 1.348 385 F CB -0.950 37.926 39.000 -0.207 0.000 1.040 385 F HN 0.088 nan 8.300 nan 0.000 0.509 386 N N -0.264 118.649 118.700 0.355 0.000 2.398 386 N HA -0.085 4.655 4.740 -0.000 0.000 0.188 386 N C 0.247 175.958 175.510 0.335 0.000 1.122 386 N CA 0.431 53.672 53.050 0.319 0.000 0.866 386 N CB -0.255 38.422 38.487 0.318 0.000 0.970 386 N HN 0.202 nan 8.380 nan 0.000 0.462 387 D N 2.015 122.641 120.400 0.376 0.000 2.608 387 D HA 0.047 4.686 4.640 -0.000 0.000 0.224 387 D C -0.414 176.157 176.300 0.453 0.000 1.123 387 D CA 0.005 54.234 54.000 0.382 0.000 1.030 387 D CB -0.294 40.709 40.800 0.338 0.000 1.093 387 D HN 0.172 nan 8.370 nan 0.000 0.497 388 Q N -0.147 119.889 119.800 0.393 0.000 2.685 388 Q HA 0.294 4.633 4.340 -0.000 0.000 0.301 388 Q C 0.702 176.849 176.000 0.246 0.000 0.924 388 Q CA -0.988 55.062 55.803 0.412 0.000 0.755 388 Q CB 0.604 29.523 28.738 0.302 0.000 1.470 388 Q HN -0.131 nan 8.270 nan 0.000 0.434 389 K N 0.252 120.754 120.400 0.171 0.000 2.020 389 K HA -0.297 4.023 4.320 -0.000 0.000 0.212 389 K C 1.118 177.732 176.600 0.024 0.000 1.050 389 K CA 2.462 58.739 56.287 -0.017 0.000 0.929 389 K CB -0.307 32.162 32.500 -0.052 0.000 0.714 389 K HN 0.799 nan 8.250 nan 0.000 0.443 390 D N -0.470 119.971 120.400 0.068 0.000 2.084 390 D HA -0.073 4.567 4.640 -0.000 0.000 0.194 390 D C 0.930 177.285 176.300 0.092 0.000 0.990 390 D CA 1.360 55.400 54.000 0.067 0.000 0.826 390 D CB -0.417 40.427 40.800 0.074 0.000 0.971 390 D HN 0.348 nan 8.370 nan 0.000 0.453 394 R N 0.466 121.016 120.500 0.082 0.000 2.073 394 R HA -0.097 4.242 4.340 -0.000 0.000 0.229 394 R C 2.001 178.384 176.300 0.139 0.000 1.120 394 R CA 1.482 57.648 56.100 0.111 0.000 0.967 394 R CB -0.162 30.211 30.300 0.121 0.000 0.862 394 R HN 0.234 nan 8.270 nan 0.000 0.436 395 Q N 1.306 121.181 119.800 0.126 0.000 2.084 395 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 395 Q C 2.038 178.043 176.000 0.009 0.000 0.978 395 Q CA 1.575 57.425 55.803 0.078 0.000 0.844 395 Q CB -0.045 28.651 28.738 -0.069 0.000 0.898 395 Q HN 0.386 nan 8.270 nan 0.000 0.426 396 L N 0.695 121.920 121.223 0.003 0.000 2.093 396 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 396 L C 2.535 179.449 176.870 0.074 0.000 1.085 396 L CA 1.356 56.183 54.840 -0.022 0.000 0.755 396 L CB -0.325 41.727 42.059 -0.012 0.000 0.904 396 L HN 0.206 nan 8.230 nan 0.000 0.435 397 E N -0.242 120.030 120.200 0.120 0.000 2.072 397 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 397 E C 2.245 178.928 176.600 0.140 0.000 0.985 397 E CA 1.206 57.709 56.400 0.172 0.000 0.801 397 E CB 0.081 29.873 29.700 0.153 0.000 0.750 397 E HN 0.301 nan 8.360 nan 0.000 0.452 398 Q N -0.168 119.723 119.800 0.152 0.000 2.123 398 Q HA -0.078 4.262 4.340 -0.000 0.000 0.199 398 Q C 2.237 178.324 176.000 0.145 0.000 0.966 398 Q CA 0.770 56.661 55.803 0.147 0.000 0.845 398 Q CB -0.596 28.254 28.738 0.186 0.000 0.907 398 Q HN 0.314 nan 8.270 nan 0.000 0.439 399 L N 0.827 122.161 121.223 0.185 0.000 2.046 399 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 399 L C 2.037 178.934 176.870 0.046 0.000 1.077 399 L CA 1.767 56.673 54.840 0.110 0.000 0.747 399 L CB -0.809 41.186 42.059 -0.107 0.000 0.896 399 L HN 0.003 nan 8.230 nan 0.000 0.432 400 S N -0.607 115.135 115.700 0.069 0.000 2.356 400 S HA -0.110 4.360 4.470 -0.000 0.000 0.223 400 S C 1.076 175.690 174.600 0.024 0.000 1.032 400 S CA 0.676 58.928 58.200 0.087 0.000 1.005 400 S CB -0.289 63.044 63.200 0.222 0.000 0.867 400 S HN 0.519 nan 8.310 nan 0.000 0.449 404 L N 1.708 122.945 121.223 0.024 0.000 2.324 404 L HA 0.350 4.690 4.340 -0.000 0.000 0.274 404 L C 1.309 178.217 176.870 0.062 0.000 1.012 404 L CA -0.632 54.231 54.840 0.038 0.000 0.859 404 L CB 1.688 43.768 42.059 0.035 0.000 1.224 404 L HN 0.501 nan 8.230 nan 0.000 0.429 405 L N 2.828 124.097 121.223 0.077 0.000 2.079 405 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 405 L C 2.574 179.549 176.870 0.176 0.000 1.081 405 L CA 2.394 57.305 54.840 0.117 0.000 0.752 405 L CB -0.210 41.945 42.059 0.160 0.000 0.896 405 L HN 0.813 nan 8.230 nan 0.000 0.433 406 S N -1.404 114.376 115.700 0.132 0.000 2.419 406 S HA -0.263 4.207 4.470 -0.000 0.000 0.235 406 S C 1.671 176.340 174.600 0.114 0.000 1.019 406 S CA 1.437 59.708 58.200 0.118 0.000 0.982 406 S CB -0.618 62.630 63.200 0.081 0.000 0.789 406 S HN 0.752 nan 8.310 nan 0.000 0.490 407 Q N -0.254 119.612 119.800 0.110 0.000 2.247 407 Q HA 0.331 4.671 4.340 -0.000 0.000 0.204 407 Q C -0.509 175.549 176.000 0.098 0.000 0.872 407 Q CA -0.523 55.326 55.803 0.076 0.000 0.951 407 Q CB 0.131 28.896 28.738 0.046 0.000 1.099 407 Q HN 0.575 nan 8.270 nan 0.000 0.501 408 F N 1.898 121.835 119.950 -0.021 0.000 2.578 408 F HA -0.050 4.477 4.527 -0.000 0.000 0.381 408 F C 1.310 177.073 175.800 -0.061 0.000 1.069 408 F CA -0.625 57.352 58.000 -0.038 0.000 1.231 408 F CB 0.785 39.816 39.000 0.051 0.000 1.086 408 F HN -0.134 nan 8.300 nan 0.000 0.564 409 V N 4.112 123.801 119.914 -0.375 0.000 2.594 409 V HA 0.214 4.334 4.120 -0.000 0.000 0.253 409 V C 1.208 176.997 176.094 -0.509 0.000 1.069 409 V CA 0.845 62.860 62.300 -0.475 0.000 1.082 409 V CB -1.763 29.684 31.823 -0.627 0.000 0.680 409 V HN 1.548 nan 8.190 nan 0.000 0.469 413 T N -3.635 110.791 114.554 -0.213 0.000 2.904 413 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 413 T C 0.894 175.485 174.700 -0.182 0.000 1.059 413 T CA 1.240 63.215 62.100 -0.210 0.000 1.137 413 T CB -0.391 68.337 68.868 -0.233 0.000 0.879 413 T HN 1.083 nan 8.240 nan 0.000 0.467 414 D N 0.632 120.928 120.400 -0.174 0.000 2.882 414 D HA -0.161 4.479 4.640 -0.000 0.000 0.229 414 D C -0.234 175.998 176.300 -0.113 0.000 1.167 414 D CA 0.906 54.841 54.000 -0.109 0.000 0.759 414 D CB -1.436 39.421 40.800 0.095 0.000 1.088 414 D HN 0.603 nan 8.370 nan 0.000 0.425 415 S N -1.310 114.246 115.700 -0.240 0.000 2.621 415 S HA 0.617 5.087 4.470 -0.000 0.000 0.302 415 S C 1.057 175.461 174.600 -0.328 0.000 1.093 415 S CA -0.295 57.719 58.200 -0.311 0.000 1.017 415 S CB 1.337 64.301 63.200 -0.395 0.000 1.077 415 S HN 0.311 nan 8.310 nan 0.000 0.517 416 R N 1.009 121.292 120.500 -0.361 0.000 2.362 416 R HA 0.286 4.625 4.340 -0.000 0.000 0.227 416 R C 0.366 176.411 176.300 -0.426 0.000 0.905 416 R CA -0.200 55.691 56.100 -0.349 0.000 1.067 416 R CB -0.075 30.049 30.300 -0.294 0.000 1.078 416 R HN 0.353 nan 8.270 nan 0.000 0.516 417 S N 0.249 115.679 115.700 -0.450 0.000 2.489 417 S HA 0.286 4.756 4.470 -0.000 0.000 0.291 417 S C 0.257 174.557 174.600 -0.500 0.000 1.151 417 S CA -0.832 57.130 58.200 -0.397 0.000 1.082 417 S CB 0.501 63.516 63.200 -0.308 0.000 1.019 417 S HN 0.258 nan 8.310 nan 0.000 0.492 418 F N 3.147 122.962 119.950 -0.224 0.000 2.604 418 F HA 0.182 4.709 4.527 -0.000 0.000 0.298 418 F C 1.399 177.061 175.800 -0.229 0.000 1.131 418 F CA 0.563 58.447 58.000 -0.194 0.000 1.457 418 F CB -0.065 38.907 39.000 -0.048 0.000 1.095 418 F HN 0.488 nan 8.300 nan 0.000 0.574 419 L N -0.361 120.800 121.223 -0.104 0.000 2.685 419 L HA 0.066 4.406 4.340 -0.000 0.000 0.233 419 L C 1.888 178.666 176.870 -0.155 0.000 1.173 419 L CA 0.179 54.980 54.840 -0.065 0.000 0.961 419 L CB -0.493 41.593 42.059 0.046 0.000 1.217 419 L HN 0.118 nan 8.230 nan 0.000 0.478 420 S N -2.220 113.252 115.700 -0.380 0.000 2.558 420 S HA -0.066 4.404 4.470 -0.000 0.000 0.217 420 S C 1.560 175.984 174.600 -0.294 0.000 0.975 420 S CA 0.025 57.977 58.200 -0.413 0.000 0.912 420 S CB -0.306 62.581 63.200 -0.523 0.000 0.776 420 S HN 0.368 nan 8.310 nan 0.000 0.526 421 Y N 3.487 123.788 120.300 0.003 0.000 2.483 421 Y HA -0.065 4.485 4.550 -0.000 0.000 0.291 421 Y C 2.841 178.828 175.900 0.145 0.000 1.143 421 Y CA 0.973 59.127 58.100 0.089 0.000 1.289 421 Y CB -1.534 36.937 38.460 0.018 0.000 0.983 421 Y HN 0.496 nan 8.280 nan 0.000 0.556 422 T N -2.303 112.369 114.554 0.197 0.000 3.051 422 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 422 T C 1.765 176.617 174.700 0.252 0.000 1.127 422 T CA 0.697 62.928 62.100 0.218 0.000 1.107 422 T CB -0.191 68.783 68.868 0.176 0.000 0.898 422 T HN 0.333 nan 8.240 nan 0.000 0.517 423 R N 0.191 120.785 120.500 0.156 0.000 2.148 423 R HA -0.015 4.324 4.340 -0.000 0.000 0.227 423 R C 2.451 178.900 176.300 0.248 0.000 1.103 423 R CA 1.161 57.363 56.100 0.170 0.000 0.983 423 R CB -0.355 29.914 30.300 -0.052 0.000 0.874 423 R HN 0.584 nan 8.270 nan 0.000 0.451 424 H N 0.192 119.408 119.070 0.244 0.000 2.363 424 H HA -0.100 4.456 4.556 -0.000 0.000 0.301 424 H C 1.969 177.523 175.328 0.376 0.000 1.074 424 H CA 1.370 57.590 56.048 0.285 0.000 1.354 424 H CB 0.145 30.037 29.762 0.217 0.000 1.397 424 H HN 0.364 nan 8.280 nan 0.000 0.516 425 E N 0.463 120.941 120.200 0.464 0.000 2.058 425 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 425 E C 2.030 178.883 176.600 0.421 0.000 0.997 425 E CA 1.080 57.742 56.400 0.437 0.000 0.801 425 E CB -0.197 29.724 29.700 0.370 0.000 0.746 425 E HN 0.312 nan 8.360 nan 0.000 0.450 426 Y N 0.251 120.720 120.300 0.282 0.000 2.097 426 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 426 Y C 2.033 178.048 175.900 0.192 0.000 1.152 426 Y CA 1.940 60.184 58.100 0.239 0.000 1.136 426 Y CB -0.856 37.803 38.460 0.331 0.000 0.975 426 Y HN 0.226 nan 8.280 nan 0.000 0.498 427 F N 0.707 120.772 119.950 0.192 0.000 2.095 427 F HA -0.230 4.296 4.527 -0.000 0.000 0.298 427 F C 2.354 178.202 175.800 0.079 0.000 1.104 427 F CA 2.050 60.101 58.000 0.085 0.000 1.232 427 F CB -0.453 38.606 39.000 0.098 0.000 0.987 427 F HN -0.101 nan 8.300 nan 0.000 0.475 428 R N 0.019 120.650 120.500 0.218 0.000 2.081 428 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 428 R C 2.365 178.687 176.300 0.036 0.000 1.131 428 R CA 1.737 57.937 56.100 0.166 0.000 0.960 428 R CB -0.408 30.161 30.300 0.447 0.000 0.856 428 R HN 0.320 nan 8.270 nan 0.000 0.436 429 R N 0.414 120.859 120.500 -0.092 0.000 2.081 429 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 429 R C 2.326 178.419 176.300 -0.344 0.000 1.131 429 R CA 1.395 57.272 56.100 -0.372 0.000 0.960 429 R CB -0.386 29.620 30.300 -0.490 0.000 0.856 429 R HN 0.219 nan 8.270 nan 0.000 0.436 430 I N 0.620 120.964 120.570 -0.377 0.000 2.179 430 I HA -0.286 3.883 4.170 -0.000 0.000 0.242 430 I C 2.379 178.257 176.117 -0.398 0.000 1.088 430 I CA 0.900 61.957 61.300 -0.405 0.000 1.357 430 I CB -0.275 37.474 38.000 -0.419 0.000 1.051 430 I HN 0.134 nan 8.210 nan 0.000 0.409 431 L N 0.543 121.476 121.223 -0.482 0.000 2.012 431 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 431 L C 2.562 179.255 176.870 -0.296 0.000 1.073 431 L CA 1.954 56.528 54.840 -0.444 0.000 0.748 431 L CB -0.659 41.071 42.059 -0.548 0.000 0.891 431 L HN 0.294 nan 8.230 nan 0.000 0.431 432 C N -0.263 118.920 119.300 -0.195 0.000 2.413 432 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 432 C C 2.631 177.525 174.990 -0.160 0.000 1.265 432 C CA 1.245 60.201 59.018 -0.104 0.000 1.752 432 C CB -1.579 26.180 27.740 0.031 0.000 1.998 432 C HN 0.747 nan 8.230 nan 0.000 0.489 433 N N 0.528 119.096 118.700 -0.221 0.000 2.244 433 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 433 N C 1.479 176.812 175.510 -0.294 0.000 1.016 433 N CA 0.864 53.777 53.050 -0.227 0.000 0.866 433 N CB -0.266 38.070 38.487 -0.251 0.000 0.980 433 N HN 0.381 nan 8.380 nan 0.000 0.430 434 L N 0.436 121.414 121.223 -0.408 0.000 2.005 434 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 434 L C 1.897 178.261 176.870 -0.844 0.000 1.072 434 L CA 1.503 55.939 54.840 -0.675 0.000 0.744 434 L CB -0.704 40.907 42.059 -0.747 0.000 0.895 434 L HN 0.242 nan 8.230 nan 0.000 0.433 435 L N -0.713 120.175 121.223 -0.558 0.000 2.046 435 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 435 L C 2.539 179.343 176.870 -0.110 0.000 1.077 435 L CA 1.311 55.979 54.840 -0.287 0.000 0.747 435 L CB -1.456 40.533 42.059 -0.116 0.000 0.896 435 L HN 0.472 nan 8.230 nan 0.000 0.432 436 G N -0.866 107.863 108.800 -0.118 0.000 2.418 436 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 436 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 436 G C 1.527 176.414 174.900 -0.021 0.000 1.158 436 G CA 0.742 45.818 45.100 -0.041 0.000 0.771 436 G HN 0.265 nan 8.290 nan 0.000 0.545 437 Q N -0.442 119.307 119.800 -0.085 0.000 2.079 437 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 437 Q C 2.287 178.362 176.000 0.125 0.000 0.974 437 Q CA 1.410 57.201 55.803 -0.019 0.000 0.840 437 Q CB -0.350 28.343 28.738 -0.076 0.000 0.898 437 Q HN 0.622 nan 8.270 nan 0.000 0.430 438 W N 0.063 121.356 121.300 -0.010 0.000 2.358 438 W HA -0.018 4.642 4.660 -0.000 0.000 0.303 438 W C 2.281 178.799 176.519 -0.002 0.000 1.208 438 W CA 1.094 58.435 57.345 -0.007 0.000 1.274 438 W CB -1.353 28.102 29.460 -0.007 0.000 1.138 438 W HN 0.331 nan 8.180 nan 0.000 0.515 439 A N 0.135 123.092 122.820 0.228 0.000 1.877 439 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 439 A C 2.043 179.684 177.584 0.096 0.000 1.186 439 A CA 2.172 54.290 52.037 0.135 0.000 0.620 439 A CB -1.179 17.880 19.000 0.098 0.000 0.822 439 A HN 0.397 nan 8.150 nan 0.000 0.443 440 Q N -0.594 119.256 119.800 0.084 0.000 2.124 440 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 440 Q C 0.548 176.585 176.000 0.062 0.000 0.977 440 Q CA 1.780 57.620 55.803 0.061 0.000 0.850 440 Q CB -0.138 28.628 28.738 0.046 0.000 0.901 440 Q HN 0.538 nan 8.270 nan 0.000 0.429 441 D N -0.779 119.670 120.400 0.083 0.000 2.349 441 D HA 0.102 4.741 4.640 -0.000 0.000 0.224 441 D C 0.589 176.923 176.300 0.055 0.000 1.029 441 D CA 0.925 54.968 54.000 0.072 0.000 0.879 441 D CB 0.151 41.009 40.800 0.096 0.000 0.906 441 D HN 0.502 nan 8.370 nan 0.000 0.528 442 G N 1.260 110.094 108.800 0.057 0.000 2.176 442 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.252 442 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.252 442 G C 0.783 175.694 174.900 0.018 0.000 1.024 442 G CA 0.307 45.428 45.100 0.035 0.000 0.755 442 G HN 0.412 nan 8.290 nan 0.000 0.507 443 E N -0.830 119.385 120.200 0.025 0.000 2.364 443 E HA 0.285 4.635 4.350 -0.000 0.000 0.196 443 E C 1.426 177.993 176.600 -0.056 0.000 0.990 443 E CA 0.885 57.256 56.400 -0.049 0.000 0.886 443 E CB 0.428 30.053 29.700 -0.124 0.000 0.866 443 E HN 0.886 nan 8.360 nan 0.000 0.493 444 I N -2.180 118.408 120.570 0.030 0.000 2.969 444 I HA 0.521 4.690 4.170 -0.000 0.000 0.307 444 I C -2.927 173.221 176.117 0.053 0.000 1.149 444 I CA -3.204 58.122 61.300 0.042 0.000 1.008 444 I CB 1.906 39.975 38.000 0.114 0.000 1.232 444 I HN -0.350 nan 8.210 nan 0.000 0.435 445 P HA 0.104 nan 4.420 nan 0.000 0.268 445 P C -0.975 176.352 177.300 0.045 0.000 1.204 445 P CA 0.181 63.302 63.100 0.034 0.000 0.768 445 P CB 0.367 32.081 31.700 0.023 0.000 0.842 446 D N 1.974 122.399 120.400 0.042 0.000 2.619 446 D HA 0.032 4.672 4.640 -0.000 0.000 0.224 446 D C -0.830 175.491 176.300 0.035 0.000 1.133 446 D CA 0.014 54.041 54.000 0.044 0.000 1.017 446 D CB -0.766 40.060 40.800 0.044 0.000 1.077 446 D HN 0.095 nan 8.370 nan 0.000 0.503 447 D N 1.980 122.397 120.400 0.028 0.000 2.453 447 D HA 0.034 4.674 4.640 -0.000 0.000 0.238 447 D C 0.824 177.126 176.300 0.003 0.000 1.088 447 D CA -0.352 53.658 54.000 0.017 0.000 0.854 447 D CB 1.226 42.033 40.800 0.012 0.000 1.076 447 D HN 0.366 nan 8.370 nan 0.000 0.533 448 E N 2.750 122.955 120.200 0.008 0.000 2.160 448 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 448 E C 0.780 177.322 176.600 -0.097 0.000 0.991 448 E CA 0.561 56.953 56.400 -0.014 0.000 0.810 448 E CB 0.232 29.965 29.700 0.054 0.000 0.742 448 E HN 0.579 nan 8.360 nan 0.000 0.466 452 S N 0.875 116.395 115.700 -0.300 0.000 2.368 452 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 452 S C 1.243 175.675 174.600 -0.280 0.000 1.030 452 S CA 0.591 58.448 58.200 -0.572 0.000 0.999 452 S CB -0.178 62.111 63.200 -1.519 0.000 0.844 452 S HN 0.367 nan 8.310 nan 0.000 0.459 456 Q N 0.509 120.366 119.800 0.093 0.000 2.124 456 Q HA -0.210 4.129 4.340 -0.000 0.000 0.202 456 Q C 1.560 177.654 176.000 0.157 0.000 0.977 456 Q CA 1.983 57.864 55.803 0.129 0.000 0.850 456 Q CB -0.063 28.738 28.738 0.105 0.000 0.901 456 Q HN 0.643 nan 8.270 nan 0.000 0.429 457 D N 0.644 121.115 120.400 0.119 0.000 2.097 457 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 457 D C 1.813 178.182 176.300 0.115 0.000 0.989 457 D CA 1.016 55.081 54.000 0.108 0.000 0.827 457 D CB -0.086 40.762 40.800 0.080 0.000 0.966 457 D HN 0.241 nan 8.370 nan 0.000 0.456 458 I N 0.250 120.908 120.570 0.147 0.000 2.353 458 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 458 I C 2.232 178.474 176.117 0.208 0.000 1.119 458 I CA 0.467 61.872 61.300 0.176 0.000 1.417 458 I CB -0.066 38.099 38.000 0.276 0.000 1.078 458 I HN 0.043 nan 8.210 nan 0.000 0.421 459 C N -0.531 118.922 119.300 0.255 0.000 2.446 459 C HA -0.074 4.385 4.460 -0.000 0.000 0.279 459 C C 2.106 177.305 174.990 0.348 0.000 1.366 459 C CA 0.854 60.057 59.018 0.308 0.000 1.763 459 C CB -0.751 27.149 27.740 0.268 0.000 1.929 459 C HN 0.689 nan 8.230 nan 0.000 0.509 460 F N -0.796 119.214 119.950 0.099 0.000 2.065 460 F HA 0.133 4.660 4.527 -0.000 0.000 0.343 460 F C 1.509 177.350 175.800 0.067 0.000 0.923 460 F CA 0.178 58.235 58.000 0.095 0.000 1.107 460 F CB -0.607 38.448 39.000 0.092 0.000 1.331 460 F HN -0.157 nan 8.300 nan 0.000 0.578 461 N N 1.653 120.462 118.700 0.181 0.000 2.104 461 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 461 N C 1.101 176.572 175.510 -0.065 0.000 1.024 461 N CA 1.774 54.864 53.050 0.066 0.000 0.853 461 N CB -0.718 37.851 38.487 0.137 0.000 1.008 461 N HN 0.381 nan 8.380 nan 0.000 0.424 462 N N 1.389 120.059 118.700 -0.049 0.000 2.069 462 N HA -0.096 4.644 4.740 -0.000 0.000 0.191 462 N C 1.744 177.158 175.510 -0.159 0.000 1.031 462 N CA 1.395 54.397 53.050 -0.080 0.000 0.852 462 N CB -0.591 37.852 38.487 -0.073 0.000 1.018 462 N HN 0.263 nan 8.380 nan 0.000 0.423 463 A N 1.027 123.693 122.820 -0.258 0.000 1.902 463 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 463 A C 2.190 179.436 177.584 -0.563 0.000 1.181 463 A CA 1.658 53.467 52.037 -0.381 0.000 0.623 463 A CB -0.770 17.972 19.000 -0.430 0.000 0.818 463 A HN 0.419 nan 8.150 nan 0.000 0.443 464 Q N -0.560 118.852 119.800 -0.645 0.000 2.084 464 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 464 Q C 2.313 178.238 176.000 -0.125 0.000 0.978 464 Q CA 1.659 57.216 55.803 -0.409 0.000 0.844 464 Q CB -0.089 28.441 28.738 -0.347 0.000 0.898 464 Q HN 0.688 nan 8.270 nan 0.000 0.426 465 R N -0.929 119.515 120.500 -0.093 0.000 2.062 465 R HA -0.145 4.195 4.340 -0.000 0.000 0.229 465 R C 2.234 178.523 176.300 -0.018 0.000 1.128 465 R CA 1.377 57.463 56.100 -0.023 0.000 0.960 465 R CB -0.454 29.843 30.300 -0.005 0.000 0.855 465 R HN 0.336 nan 8.270 nan 0.000 0.432 466 Y N 0.444 120.627 120.300 -0.195 0.000 2.165 466 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 466 Y C 1.493 177.166 175.900 -0.378 0.000 1.155 466 Y CA 1.542 59.462 58.100 -0.301 0.000 1.164 466 Y CB -0.160 38.049 38.460 -0.418 0.000 0.978 466 Y HN -0.079 nan 8.280 nan 0.000 0.513 467 F N -0.413 119.423 119.950 -0.190 0.000 2.811 467 F HA 0.048 4.575 4.527 -0.000 0.000 0.301 467 F C 1.013 176.760 175.800 -0.088 0.000 1.151 467 F CA 0.385 58.282 58.000 -0.172 0.000 1.412 467 F CB -0.442 38.483 39.000 -0.125 0.000 1.113 467 F HN -0.261 nan 8.300 nan 0.000 0.579 468 T N 2.107 116.682 114.554 0.035 0.000 2.851 468 T HA 0.195 4.545 4.350 -0.000 0.000 0.298 468 T C 0.130 174.823 174.700 -0.010 0.000 0.977 468 T CA -0.236 61.886 62.100 0.036 0.000 1.126 468 T CB 0.593 69.474 68.868 0.022 0.000 0.916 468 T HN -0.234 nan 8.240 nan 0.000 0.529 469 I N 4.541 125.126 120.570 0.025 0.000 2.436 469 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 469 I C 0.781 176.900 176.117 0.003 0.000 1.083 469 I CA -0.153 61.162 61.300 0.025 0.000 1.372 469 I CB 0.147 38.194 38.000 0.079 0.000 1.408 469 I HN 0.411 nan 8.210 nan 0.000 0.516 470 K N 0.000 120.385 120.400 -0.025 0.000 2.780 470 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 470 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 470 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 470 K HN 0.000 nan 8.250 nan 0.000 0.543