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 3hkx_1_A DATA FIRST_RESID 11 DATA SEQUENCE SSGLVIRGSH MRIALMQHTA RPLDPQHNLD LIDDAAARAS EQGAQLLLTP DATA SEQUENCE ELFGFGYVPS QICAQVSAEQ VDAARSRLRG IARDRGIALV WSLPGPEGPE DATA SEQUENCE QRGITAELAD EHGEVLASYQ KVQLYGPEEK AAFVPGEQPP PVLSWGGRQL DATA SEQUENCE SLLVCYDVEF PEMVRAAAAR GAQLVLVPTA LAGDETSVPG ILLPARAVEN DATA SEQUENCE GITLAYANHC GPEGGLVFDG GSVVVGPAGQ PLGELGVEPG LLVVDLPDXX DATA SEQUENCE XXXXXXXXDY LQDRRAELHR NWL 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.599 174.600 -0.001 0.000 1.055 11 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 12 S N 2.312 118.011 115.700 -0.002 0.000 2.351 12 S HA 0.415 4.885 4.470 0.001 0.000 0.220 12 S C 1.577 176.174 174.600 -0.006 0.000 1.035 12 S CA 1.014 59.212 58.200 -0.003 0.000 1.031 12 S CB -1.590 61.608 63.200 -0.003 0.000 0.928 12 S HN 2.645 nan 8.310 nan 0.000 0.433 13 G N 0.995 109.791 108.800 -0.007 0.000 2.728 13 G HA2 -0.121 3.839 3.960 0.001 0.000 0.294 13 G HA3 -0.121 3.839 3.960 0.001 0.000 0.294 13 G C -0.549 174.343 174.900 -0.013 0.000 1.342 13 G CA -0.523 44.572 45.100 -0.009 0.000 0.866 13 G HN 0.657 nan 8.290 nan 0.000 0.534 14 L N -0.130 121.084 121.223 -0.015 0.000 2.506 14 L HA 0.196 4.537 4.340 0.001 0.000 0.281 14 L C 1.552 178.405 176.870 -0.029 0.000 1.228 14 L CA -0.510 54.317 54.840 -0.021 0.000 0.850 14 L CB 0.295 42.342 42.059 -0.021 0.000 1.110 14 L HN 0.521 nan 8.230 nan 0.000 0.496 15 V N 4.085 123.976 119.914 -0.038 0.000 2.584 15 V HA -0.107 4.013 4.120 0.001 0.000 0.303 15 V C 0.500 176.551 176.094 -0.071 0.000 1.035 15 V CA -0.132 62.133 62.300 -0.057 0.000 1.172 15 V CB 0.163 31.942 31.823 -0.072 0.000 0.896 15 V HN 0.371 nan 8.190 nan 0.000 0.486 16 I N 4.622 125.148 120.570 -0.074 0.000 2.612 16 I HA 0.427 4.597 4.170 0.001 0.000 0.295 16 I C 0.602 176.658 176.117 -0.102 0.000 1.011 16 I CA -1.527 59.733 61.300 -0.067 0.000 1.326 16 I CB -0.013 37.963 38.000 -0.040 0.000 1.427 16 I HN 0.566 nan 8.210 nan 0.000 0.537 17 R N 3.261 123.717 120.500 -0.073 0.000 2.522 17 R HA 0.401 4.742 4.340 0.001 0.000 0.284 17 R C 0.948 177.218 176.300 -0.049 0.000 1.032 17 R CA 0.397 56.456 56.100 -0.068 0.000 1.049 17 R CB -0.517 29.766 30.300 -0.029 0.000 0.956 17 R HN 1.111 nan 8.270 nan 0.000 0.422 18 G N 1.203 109.982 108.800 -0.036 0.000 2.159 18 G HA2 -0.315 3.646 3.960 0.001 0.000 0.256 18 G HA3 -0.315 3.646 3.960 0.001 0.000 0.256 18 G C 0.015 174.948 174.900 0.054 0.000 0.977 18 G CA 0.425 45.563 45.100 0.062 0.000 0.652 18 G HN 0.689 nan 8.290 nan 0.000 0.531 19 S N -1.075 114.571 115.700 -0.089 0.000 2.500 19 S HA 0.721 5.191 4.470 0.001 0.000 0.301 19 S C 0.300 174.748 174.600 -0.255 0.000 1.092 19 S CA -0.363 57.811 58.200 -0.044 0.000 1.030 19 S CB 1.066 64.242 63.200 -0.041 0.000 1.031 19 S HN 0.359 nan 8.310 nan 0.000 0.483 20 H N 2.730 121.794 119.070 -0.010 0.000 2.916 20 H HA 0.446 5.003 4.556 0.001 0.000 0.262 20 H C -0.273 175.040 175.328 -0.025 0.000 1.178 20 H CA -0.074 55.960 56.048 -0.024 0.000 1.090 20 H CB 0.537 30.276 29.762 -0.038 0.000 1.657 20 H HN 0.486 nan 8.280 nan 0.000 0.601 21 M N 1.194 120.843 119.600 0.081 0.000 2.213 21 M HA 0.388 4.868 4.480 0.001 0.000 0.286 21 M C -1.510 174.837 176.300 0.077 0.000 1.008 21 M CA -0.737 54.614 55.300 0.084 0.000 0.937 21 M CB 1.890 34.563 32.600 0.121 0.000 1.600 21 M HN 0.099 nan 8.290 nan 0.000 0.450 22 R N 6.459 127.007 120.500 0.080 0.000 2.480 22 R HA 0.756 5.096 4.340 0.001 0.000 0.306 22 R C -1.427 174.924 176.300 0.085 0.000 0.958 22 R CA -0.526 55.610 56.100 0.060 0.000 0.861 22 R CB 1.161 31.480 30.300 0.032 0.000 1.171 22 R HN 0.869 nan 8.270 nan 0.000 0.445 23 I N 0.427 121.035 120.570 0.063 0.000 2.910 23 I HA 0.899 5.070 4.170 0.001 0.000 0.310 23 I C -1.012 175.114 176.117 0.016 0.000 1.043 23 I CA -1.182 60.147 61.300 0.048 0.000 1.053 23 I CB 2.420 40.440 38.000 0.034 0.000 1.242 23 I HN 0.666 nan 8.210 nan 0.000 0.452 24 A N 4.118 126.935 122.820 -0.006 0.000 2.435 24 A HA 0.877 5.198 4.320 0.001 0.000 0.304 24 A C -1.391 176.168 177.584 -0.041 0.000 1.064 24 A CA -0.555 51.471 52.037 -0.020 0.000 0.727 24 A CB 1.639 20.626 19.000 -0.022 0.000 1.284 24 A HN 0.603 nan 8.150 nan 0.000 0.415 25 L N 1.692 122.889 121.223 -0.043 0.000 2.381 25 L HA 0.550 4.890 4.340 0.001 0.000 0.274 25 L C -0.074 176.746 176.870 -0.082 0.000 0.988 25 L CA -0.035 54.767 54.840 -0.064 0.000 0.824 25 L CB 1.922 43.958 42.059 -0.039 0.000 1.263 25 L HN 0.853 nan 8.230 nan 0.000 0.410 26 M N 3.773 123.293 119.600 -0.134 0.000 2.108 26 M HA 0.400 4.881 4.480 0.001 0.000 0.354 26 M C -0.783 175.407 176.300 -0.184 0.000 1.229 26 M CA -0.170 55.025 55.300 -0.174 0.000 1.081 26 M CB 0.791 33.221 32.600 -0.284 0.000 1.606 26 M HN 0.740 nan 8.290 nan 0.000 0.467 27 Q N 4.418 124.158 119.800 -0.100 0.000 2.327 27 Q HA 0.385 4.726 4.340 0.001 0.000 0.270 27 Q C -1.926 174.088 176.000 0.023 0.000 1.022 27 Q CA -0.428 55.339 55.803 -0.061 0.000 0.773 27 Q CB 1.240 29.964 28.738 -0.022 0.000 1.251 27 Q HN 0.952 nan 8.270 nan 0.000 0.457 28 H N 0.256 119.281 119.070 -0.075 0.000 3.003 28 H HA 0.353 4.910 4.556 0.001 0.000 0.327 28 H C -1.293 174.160 175.328 0.209 0.000 1.353 28 H CA -0.483 55.596 56.048 0.052 0.000 1.142 28 H CB 1.973 31.746 29.762 0.019 0.000 1.864 28 H HN 0.588 nan 8.280 nan 0.000 0.529 29 T N 1.600 116.331 114.554 0.294 0.000 2.897 29 T HA 0.589 4.939 4.350 0.001 0.000 0.294 29 T C -0.131 174.768 174.700 0.331 0.000 1.004 29 T CA 0.092 62.380 62.100 0.313 0.000 1.106 29 T CB 0.846 69.826 68.868 0.186 0.000 0.949 29 T HN 0.601 nan 8.240 nan 0.000 0.520 30 A N 3.276 126.072 122.820 -0.039 0.000 2.311 30 A HA 0.692 5.012 4.320 0.001 0.000 0.334 30 A C -0.020 177.505 177.584 -0.098 0.000 1.139 30 A CA -0.929 50.858 52.037 -0.417 0.000 0.830 30 A CB 0.883 19.219 19.000 -1.106 0.000 1.234 30 A HN 0.798 nan 8.150 nan 0.000 0.483 31 R N 1.306 121.763 120.500 -0.071 0.000 2.229 31 R HA 0.359 4.700 4.340 0.001 0.000 0.328 31 R C -2.710 173.568 176.300 -0.037 0.000 1.009 31 R CA -1.597 54.470 56.100 -0.054 0.000 0.864 31 R CB 0.933 31.144 30.300 -0.147 0.000 1.085 31 R HN 0.419 nan 8.270 nan 0.000 0.453 32 P HA -0.013 nan 4.420 nan 0.000 0.265 32 P C 0.006 177.334 177.300 0.047 0.000 1.193 32 P CA 0.299 63.421 63.100 0.037 0.000 0.765 32 P CB 0.467 32.194 31.700 0.046 0.000 0.823 33 L N 0.029 121.315 121.223 0.107 0.000 4.291 33 L HA -0.231 4.109 4.340 0.001 0.000 0.413 33 L C 0.218 177.156 176.870 0.113 0.000 1.162 33 L CA 0.585 55.512 54.840 0.146 0.000 0.961 33 L CB -1.552 40.556 42.059 0.082 0.000 2.095 33 L HN 0.463 nan 8.230 nan 0.000 0.838 34 D N 0.158 120.594 120.400 0.059 0.000 2.502 34 D HA 0.273 4.914 4.640 0.001 0.000 0.301 34 D C -1.093 175.193 176.300 -0.022 0.000 1.202 34 D CA -1.651 52.364 54.000 0.025 0.000 0.878 34 D CB 1.026 41.824 40.800 -0.003 0.000 1.062 34 D HN 0.018 nan 8.370 nan 0.000 0.499 35 P HA -0.165 nan 4.420 nan 0.000 0.221 35 P C 1.475 178.690 177.300 -0.142 0.000 1.150 35 P CA 0.661 63.607 63.100 -0.258 0.000 0.800 35 P CB 0.648 32.096 31.700 -0.419 0.000 0.787 36 Q N -0.394 119.373 119.800 -0.055 0.000 2.061 36 Q HA -0.253 4.087 4.340 0.001 0.000 0.204 36 Q C 2.385 178.377 176.000 -0.013 0.000 0.984 36 Q CA 1.723 57.507 55.803 -0.032 0.000 0.846 36 Q CB -0.504 28.234 28.738 0.000 0.000 0.902 36 Q HN 0.284 nan 8.270 nan 0.000 0.421 37 H N 0.389 119.418 119.070 -0.069 0.000 2.321 37 H HA -0.073 4.483 4.556 0.000 0.000 0.300 37 H C 1.732 177.020 175.328 -0.067 0.000 1.087 37 H CA 2.218 58.231 56.048 -0.058 0.000 1.319 37 H CB 0.054 29.788 29.762 -0.048 0.000 1.379 37 H HN 0.316 nan 8.280 nan 0.000 0.501 38 N N -0.036 118.639 118.700 -0.042 0.000 2.188 38 N HA -0.103 4.637 4.740 0.001 0.000 0.184 38 N C 1.711 177.207 175.510 -0.023 0.000 1.018 38 N CA 0.776 53.780 53.050 -0.077 0.000 0.858 38 N CB -0.171 38.180 38.487 -0.226 0.000 0.989 38 N HN 0.269 nan 8.380 nan 0.000 0.426 39 L N 1.668 122.826 121.223 -0.108 0.000 2.156 39 L HA -0.058 4.282 4.340 0.001 0.000 0.208 39 L C 1.571 178.362 176.870 -0.133 0.000 1.095 39 L CA 1.384 56.148 54.840 -0.126 0.000 0.770 39 L CB -0.940 41.013 42.059 -0.176 0.000 0.914 39 L HN 0.026 nan 8.230 nan 0.000 0.439 40 D N -0.532 119.781 120.400 -0.146 0.000 2.149 40 D HA -0.175 4.465 4.640 0.001 0.000 0.198 40 D C 2.426 178.611 176.300 -0.192 0.000 0.990 40 D CA 1.000 54.907 54.000 -0.155 0.000 0.839 40 D CB -0.085 40.624 40.800 -0.153 0.000 0.948 40 D HN 0.243 nan 8.370 nan 0.000 0.460 41 L N 0.293 121.368 121.223 -0.247 0.000 2.046 41 L HA -0.124 4.216 4.340 0.001 0.000 0.208 41 L C 2.483 179.208 176.870 -0.243 0.000 1.077 41 L CA 0.717 55.385 54.840 -0.288 0.000 0.747 41 L CB -0.249 41.617 42.059 -0.321 0.000 0.896 41 L HN 0.033 nan 8.230 nan 0.000 0.432 42 I N -0.137 120.320 120.570 -0.189 0.000 2.315 42 I HA -0.298 3.873 4.170 0.001 0.000 0.248 42 I C 2.185 178.210 176.117 -0.152 0.000 1.117 42 I CA 1.427 62.604 61.300 -0.205 0.000 1.404 42 I CB -0.279 37.623 38.000 -0.165 0.000 1.071 42 I HN 0.309 nan 8.210 nan 0.000 0.419 43 D N 1.073 121.393 120.400 -0.133 0.000 2.117 43 D HA -0.225 4.415 4.640 0.001 0.000 0.197 43 D C 1.720 177.963 176.300 -0.096 0.000 0.987 43 D CA 1.493 55.431 54.000 -0.103 0.000 0.829 43 D CB 0.019 40.762 40.800 -0.095 0.000 0.961 43 D HN 0.185 nan 8.370 nan 0.000 0.460 44 D N -0.162 120.170 120.400 -0.114 0.000 2.117 44 D HA -0.115 4.526 4.640 0.001 0.000 0.197 44 D C 1.981 178.227 176.300 -0.091 0.000 0.987 44 D CA 1.475 55.417 54.000 -0.097 0.000 0.829 44 D CB -0.552 40.179 40.800 -0.114 0.000 0.961 44 D HN 0.339 nan 8.370 nan 0.000 0.460 45 A N 0.851 123.598 122.820 -0.121 0.000 1.930 45 A HA 0.037 4.357 4.320 0.001 0.000 0.217 45 A C 2.286 179.822 177.584 -0.081 0.000 1.175 45 A CA 1.922 53.894 52.037 -0.108 0.000 0.627 45 A CB -0.581 18.324 19.000 -0.159 0.000 0.815 45 A HN 0.227 nan 8.150 nan 0.000 0.443 46 A N 0.013 122.785 122.820 -0.080 0.000 1.902 46 A HA 0.178 4.498 4.320 0.001 0.000 0.217 46 A C 2.507 180.069 177.584 -0.036 0.000 1.181 46 A CA 2.012 54.018 52.037 -0.052 0.000 0.623 46 A CB -1.023 17.949 19.000 -0.046 0.000 0.818 46 A HN 0.997 nan 8.150 nan 0.000 0.443 47 A N -0.072 122.724 122.820 -0.040 0.000 1.877 47 A HA -0.188 4.133 4.320 0.001 0.000 0.216 47 A C 2.258 179.828 177.584 -0.024 0.000 1.186 47 A CA 1.622 53.642 52.037 -0.028 0.000 0.620 47 A CB -0.515 18.466 19.000 -0.031 0.000 0.822 47 A HN 0.546 nan 8.150 nan 0.000 0.443 48 R N -0.616 119.866 120.500 -0.030 0.000 2.081 48 R HA -0.086 4.254 4.340 0.001 0.000 0.235 48 R C 2.485 178.774 176.300 -0.019 0.000 1.131 48 R CA 1.190 57.277 56.100 -0.023 0.000 0.960 48 R CB -0.482 29.803 30.300 -0.025 0.000 0.856 48 R HN 0.528 nan 8.270 nan 0.000 0.436 49 A N 0.380 123.185 122.820 -0.024 0.000 1.902 49 A HA -0.191 4.129 4.320 0.001 0.000 0.217 49 A C 2.205 179.787 177.584 -0.005 0.000 1.181 49 A CA 1.855 53.882 52.037 -0.016 0.000 0.623 49 A CB -0.658 18.328 19.000 -0.022 0.000 0.818 49 A HN 0.309 nan 8.150 nan 0.000 0.443 50 S N -0.388 115.310 115.700 -0.005 0.000 2.368 50 S HA -0.202 4.268 4.470 0.001 0.000 0.225 50 S C 1.843 176.443 174.600 0.001 0.000 1.030 50 S CA 1.726 59.928 58.200 0.003 0.000 0.999 50 S CB -0.397 62.804 63.200 0.001 0.000 0.844 50 S HN 0.664 nan 8.310 nan 0.000 0.459 51 E N 0.341 120.539 120.200 -0.004 0.000 2.204 51 E HA -0.108 4.243 4.350 0.001 0.000 0.195 51 E C 1.907 178.505 176.600 -0.003 0.000 0.990 51 E CA 0.862 57.260 56.400 -0.004 0.000 0.821 51 E CB -0.086 29.610 29.700 -0.006 0.000 0.750 51 E HN 0.644 nan 8.360 nan 0.000 0.477 52 Q N -0.571 119.228 119.800 -0.003 0.000 2.365 52 Q HA 0.087 4.427 4.340 0.001 0.000 0.203 52 Q C 0.726 176.726 176.000 0.000 0.000 0.929 52 Q CA 0.357 56.158 55.803 -0.003 0.000 0.948 52 Q CB 0.873 29.609 28.738 -0.003 0.000 1.043 52 Q HN 0.399 nan 8.270 nan 0.000 0.505 53 G N 0.665 109.467 108.800 0.003 0.000 2.143 53 G HA2 -0.306 3.654 3.960 0.001 0.000 0.249 53 G HA3 -0.306 3.654 3.960 0.001 0.000 0.249 53 G C 0.235 175.145 174.900 0.017 0.000 0.981 53 G CA 0.029 45.132 45.100 0.005 0.000 0.665 53 G HN 0.516 nan 8.290 nan 0.000 0.528 54 A N -0.621 122.212 122.820 0.022 0.000 2.425 54 A HA 0.657 4.978 4.320 0.001 0.000 0.249 54 A C 1.059 178.685 177.584 0.071 0.000 1.084 54 A CA 1.024 53.087 52.037 0.043 0.000 0.781 54 A CB 0.392 19.410 19.000 0.029 0.000 1.019 54 A HN 0.465 nan 8.150 nan 0.000 0.490 55 Q N 0.088 119.968 119.800 0.133 0.000 2.384 55 Q HA 0.435 4.775 4.340 0.001 0.000 0.207 55 Q C -0.205 175.978 176.000 0.305 0.000 0.904 55 Q CA 0.362 56.297 55.803 0.220 0.000 0.933 55 Q CB 0.538 29.424 28.738 0.246 0.000 1.077 55 Q HN 0.644 nan 8.270 nan 0.000 0.522 56 L N 0.291 121.613 121.223 0.165 0.000 2.472 56 L HA 0.525 4.866 4.340 0.001 0.000 0.260 56 L C -2.125 174.717 176.870 -0.047 0.000 0.963 56 L CA -1.296 53.533 54.840 -0.020 0.000 0.829 56 L CB 1.764 43.668 42.059 -0.258 0.000 1.348 56 L HN -0.016 nan 8.230 nan 0.000 0.408 57 L N 4.767 125.944 121.223 -0.076 0.000 2.333 57 L HA 0.614 4.955 4.340 0.001 0.000 0.280 57 L C -1.491 175.320 176.870 -0.100 0.000 1.004 57 L CA -0.337 54.458 54.840 -0.074 0.000 0.820 57 L CB 1.698 43.722 42.059 -0.058 0.000 1.247 57 L HN 0.633 nan 8.230 nan 0.000 0.416 58 L N 5.174 126.335 121.223 -0.104 0.000 2.295 58 L HA 0.804 5.144 4.340 0.001 0.000 0.285 58 L C -0.021 176.774 176.870 -0.125 0.000 1.035 58 L CA 0.377 55.150 54.840 -0.111 0.000 0.806 58 L CB 1.521 43.520 42.059 -0.101 0.000 1.214 58 L HN 0.880 nan 8.230 nan 0.000 0.426 59 T N 2.543 117.025 114.554 -0.119 0.000 2.926 59 T HA 0.795 5.145 4.350 0.001 0.000 0.289 59 T C -2.807 171.803 174.700 -0.150 0.000 1.054 59 T CA -2.131 59.850 62.100 -0.197 0.000 1.015 59 T CB 1.791 70.532 68.868 -0.211 0.000 1.167 59 T HN 0.389 nan 8.240 nan 0.000 0.526 60 P HA 0.320 nan 4.420 nan 0.000 0.278 60 P C -0.575 176.799 177.300 0.122 0.000 1.266 60 P CA -0.699 62.354 63.100 -0.078 0.000 0.807 60 P CB 0.334 31.909 31.700 -0.209 0.000 1.094 61 E N 1.358 121.675 120.200 0.196 0.000 2.415 61 E HA 0.022 4.372 4.350 0.001 0.000 0.263 61 E C 0.110 176.949 176.600 0.399 0.000 0.995 61 E CA -0.056 56.489 56.400 0.242 0.000 0.915 61 E CB -0.396 29.404 29.700 0.167 0.000 0.951 61 E HN 0.358 nan 8.360 nan 0.000 0.449 62 L N 4.462 125.872 121.223 0.311 0.000 3.839 62 L HA -0.287 4.054 4.340 0.001 0.000 0.416 62 L C 0.815 177.878 176.870 0.320 0.000 1.195 62 L CA 0.058 55.085 54.840 0.312 0.000 0.946 62 L CB -1.591 40.652 42.059 0.307 0.000 1.891 62 L HN 0.729 nan 8.230 nan 0.000 0.963 63 F N 0.853 120.882 119.950 0.131 0.000 2.171 63 F HA -0.107 4.420 4.527 0.000 0.000 0.300 63 F C 2.170 177.949 175.800 -0.034 0.000 1.090 63 F CA 2.104 60.106 58.000 0.003 0.000 1.293 63 F CB -0.107 38.801 39.000 -0.154 0.000 1.013 63 F HN 0.151 nan 8.300 nan 0.000 0.486 64 G N -0.749 108.057 108.800 0.009 0.000 2.442 64 G HA2 -0.292 3.668 3.960 0.001 0.000 0.219 64 G HA3 -0.292 3.668 3.960 0.001 0.000 0.219 64 G C 1.186 175.746 174.900 -0.566 0.000 1.141 64 G CA 1.002 45.911 45.100 -0.318 0.000 0.763 64 G HN 0.406 nan 8.290 nan 0.000 0.554 65 F N 0.871 120.816 119.950 -0.008 0.000 2.678 65 F HA 0.444 4.971 4.527 0.001 0.000 0.305 65 F C 1.483 177.267 175.800 -0.027 0.000 1.090 65 F CA -0.076 57.918 58.000 -0.010 0.000 1.272 65 F CB 0.365 39.381 39.000 0.027 0.000 1.060 65 F HN 0.368 nan 8.300 nan 0.000 0.576 66 G N 0.372 109.193 108.800 0.035 0.000 2.755 66 G HA2 -0.334 3.626 3.960 0.001 0.000 0.686 66 G HA3 -0.334 3.626 3.960 0.001 0.000 0.686 66 G C -0.838 174.164 174.900 0.170 0.000 1.427 66 G CA -0.903 44.226 45.100 0.048 0.000 0.873 66 G HN 0.227 nan 8.290 nan 0.000 0.580 67 Y N 1.304 121.626 120.300 0.037 0.000 2.530 67 Y HA 0.415 4.967 4.550 0.002 0.000 0.340 67 Y C 1.163 177.137 175.900 0.123 0.000 1.247 67 Y CA 0.270 58.389 58.100 0.032 0.000 1.727 67 Y CB 0.071 38.408 38.460 -0.205 0.000 1.613 67 Y HN 1.150 nan 8.280 nan 0.000 0.464 68 V N 4.747 124.573 119.914 -0.147 0.000 2.462 68 V HA 0.351 4.472 4.120 0.001 0.000 0.257 68 V C -2.442 173.568 176.094 -0.140 0.000 0.944 68 V CA -1.830 60.400 62.300 -0.116 0.000 0.903 68 V CB 1.027 32.852 31.823 0.002 0.000 1.128 68 V HN 0.339 nan 8.190 nan 0.000 0.486 69 P HA -0.225 nan 4.420 nan 0.000 0.214 69 P C 2.147 179.316 177.300 -0.218 0.000 1.169 69 P CA 2.823 65.854 63.100 -0.116 0.000 0.908 69 P CB 0.126 31.788 31.700 -0.064 0.000 0.791 70 S N -1.190 114.410 115.700 -0.166 0.000 2.383 70 S HA -0.225 4.245 4.470 0.001 0.000 0.229 70 S C 1.951 176.463 174.600 -0.147 0.000 1.030 70 S CA 1.079 59.183 58.200 -0.161 0.000 1.002 70 S CB -1.193 61.945 63.200 -0.104 0.000 0.829 70 S HN 0.097 nan 8.310 nan 0.000 0.467 71 Q N 0.776 120.511 119.800 -0.108 0.000 2.245 71 Q HA 0.241 4.582 4.340 0.001 0.000 0.201 71 Q C 2.254 178.188 176.000 -0.110 0.000 0.955 71 Q CA 0.748 56.499 55.803 -0.086 0.000 0.870 71 Q CB -0.467 28.244 28.738 -0.045 0.000 0.945 71 Q HN 0.648 nan 8.270 nan 0.000 0.461 72 I N -0.054 120.443 120.570 -0.123 0.000 2.202 72 I HA -0.293 3.878 4.170 0.001 0.000 0.242 72 I C 2.651 178.641 176.117 -0.211 0.000 1.091 72 I CA 0.788 61.998 61.300 -0.149 0.000 1.368 72 I CB -0.352 37.640 38.000 -0.014 0.000 1.058 72 I HN 0.238 nan 8.210 nan 0.000 0.410 73 C N 0.931 120.057 119.300 -0.290 0.000 2.413 73 C HA -0.173 4.287 4.460 0.001 0.000 0.276 73 C C 3.095 177.973 174.990 -0.188 0.000 1.236 73 C CA 1.356 60.196 59.018 -0.297 0.000 1.735 73 C CB -0.960 26.564 27.740 -0.359 0.000 2.031 73 C HN 0.565 nan 8.230 nan 0.000 0.474 74 A N -1.265 121.461 122.820 -0.157 0.000 2.016 74 A HA -0.016 4.305 4.320 0.001 0.000 0.217 74 A C 2.114 179.639 177.584 -0.099 0.000 1.162 74 A CA 1.324 53.293 52.037 -0.113 0.000 0.662 74 A CB -0.299 18.645 19.000 -0.094 0.000 0.812 74 A HN 0.828 nan 8.150 nan 0.000 0.450 75 Q N -1.155 118.578 119.800 -0.111 0.000 2.211 75 Q HA 0.233 4.573 4.340 0.001 0.000 0.242 75 Q C -0.705 175.220 176.000 -0.124 0.000 0.825 75 Q CA 0.130 55.876 55.803 -0.095 0.000 0.951 75 Q CB 1.201 29.896 28.738 -0.071 0.000 1.130 75 Q HN 0.332 nan 8.270 nan 0.000 0.496 76 V N 2.860 122.663 119.914 -0.185 0.000 2.347 76 V HA 0.209 4.329 4.120 0.001 0.000 0.280 76 V C 0.334 176.299 176.094 -0.215 0.000 1.021 76 V CA -0.520 61.611 62.300 -0.282 0.000 0.847 76 V CB 1.332 32.819 31.823 -0.560 0.000 0.990 76 V HN 0.225 nan 8.190 nan 0.000 0.444 77 S N 4.361 119.970 115.700 -0.151 0.000 2.632 77 S HA 0.559 5.030 4.470 0.001 0.000 0.267 77 S C 1.414 175.970 174.600 -0.074 0.000 1.276 77 S CA 0.055 58.201 58.200 -0.089 0.000 0.998 77 S CB 1.702 64.872 63.200 -0.050 0.000 0.953 77 S HN 0.986 nan 8.310 nan 0.000 0.547 78 A N 0.677 123.475 122.820 -0.037 0.000 1.908 78 A HA -0.139 4.181 4.320 0.001 0.000 0.218 78 A C 2.114 179.705 177.584 0.012 0.000 1.181 78 A CA 1.827 53.861 52.037 -0.006 0.000 0.627 78 A CB -1.229 17.774 19.000 0.005 0.000 0.818 78 A HN 1.019 nan 8.150 nan 0.000 0.445 79 E N -0.441 119.763 120.200 0.008 0.000 2.110 79 E HA -0.270 4.081 4.350 0.001 0.000 0.193 79 E C 2.131 178.756 176.600 0.042 0.000 0.988 79 E CA 1.476 57.890 56.400 0.022 0.000 0.804 79 E CB -0.137 29.571 29.700 0.015 0.000 0.745 79 E HN 0.786 nan 8.360 nan 0.000 0.458 80 Q N -0.292 119.529 119.800 0.035 0.000 2.119 80 Q HA -0.106 4.235 4.340 0.001 0.000 0.201 80 Q C 2.269 178.398 176.000 0.215 0.000 0.972 80 Q CA 1.338 57.202 55.803 0.101 0.000 0.847 80 Q CB 0.221 28.995 28.738 0.059 0.000 0.903 80 Q HN 0.187 nan 8.270 nan 0.000 0.433 81 V N 1.092 121.075 119.914 0.115 0.000 2.307 81 V HA -0.270 3.850 4.120 0.001 0.000 0.245 81 V C 1.826 178.025 176.094 0.173 0.000 1.045 81 V CA 2.129 64.555 62.300 0.211 0.000 1.024 81 V CB -0.575 31.310 31.823 0.103 0.000 0.651 81 V HN 0.417 nan 8.190 nan 0.000 0.449 82 D N 0.301 120.764 120.400 0.105 0.000 2.158 82 D HA -0.198 4.443 4.640 0.001 0.000 0.197 82 D C 2.054 178.387 176.300 0.054 0.000 0.995 82 D CA 1.620 55.666 54.000 0.076 0.000 0.846 82 D CB -0.134 40.701 40.800 0.057 0.000 0.941 82 D HN 0.398 nan 8.370 nan 0.000 0.456 83 A N 0.216 123.073 122.820 0.062 0.000 1.930 83 A HA 0.092 4.412 4.320 0.001 0.000 0.217 83 A C 2.357 179.932 177.584 -0.015 0.000 1.175 83 A CA 1.939 53.993 52.037 0.029 0.000 0.627 83 A CB -0.968 18.056 19.000 0.041 0.000 0.815 83 A HN 0.338 nan 8.150 nan 0.000 0.443 84 A N -0.280 122.544 122.820 0.007 0.000 1.898 84 A HA -0.131 4.190 4.320 0.001 0.000 0.216 84 A C 2.228 179.677 177.584 -0.225 0.000 1.181 84 A CA 1.615 53.575 52.037 -0.129 0.000 0.620 84 A CB -0.508 18.381 19.000 -0.185 0.000 0.819 84 A HN 0.549 nan 8.150 nan 0.000 0.442 85 R N -0.092 120.326 120.500 -0.137 0.000 2.096 85 R HA -0.143 4.197 4.340 0.001 0.000 0.240 85 R C 2.337 178.513 176.300 -0.207 0.000 1.139 85 R CA 1.990 57.976 56.100 -0.189 0.000 0.952 85 R CB -0.401 29.928 30.300 0.048 0.000 0.854 85 R HN 0.464 nan 8.270 nan 0.000 0.436 86 S N 0.159 115.802 115.700 -0.094 0.000 2.370 86 S HA -0.198 4.273 4.470 0.001 0.000 0.226 86 S C 1.792 176.317 174.600 -0.125 0.000 1.033 86 S CA 1.677 59.833 58.200 -0.073 0.000 1.011 86 S CB -0.309 62.874 63.200 -0.027 0.000 0.852 86 S HN 0.367 nan 8.310 nan 0.000 0.457 87 R N 1.093 121.495 120.500 -0.163 0.000 2.081 87 R HA 0.047 4.388 4.340 0.001 0.000 0.235 87 R C 2.045 178.194 176.300 -0.251 0.000 1.131 87 R CA 1.190 57.187 56.100 -0.172 0.000 0.960 87 R CB -0.540 29.661 30.300 -0.166 0.000 0.856 87 R HN 0.355 nan 8.270 nan 0.000 0.436 88 L N 0.081 121.036 121.223 -0.448 0.000 2.017 88 L HA -0.117 4.224 4.340 0.001 0.000 0.208 88 L C 2.670 179.281 176.870 -0.432 0.000 1.073 88 L CA 1.627 56.067 54.840 -0.666 0.000 0.745 88 L CB -0.386 40.730 42.059 -1.572 0.000 0.894 88 L HN 0.193 nan 8.230 nan 0.000 0.432 89 R N -0.278 120.032 120.500 -0.316 0.000 2.103 89 R HA -0.173 4.168 4.340 0.001 0.000 0.242 89 R C 2.308 178.619 176.300 0.018 0.000 1.142 89 R CA 1.461 57.578 56.100 0.028 0.000 0.960 89 R CB -0.893 29.453 30.300 0.078 0.000 0.858 89 R HN 0.486 nan 8.270 nan 0.000 0.439 90 G N 0.992 109.768 108.800 -0.040 0.000 2.422 90 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 90 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 90 G C 1.445 176.331 174.900 -0.023 0.000 1.146 90 G CA 0.605 45.691 45.100 -0.023 0.000 0.769 90 G HN 0.184 nan 8.290 nan 0.000 0.547 91 I N 1.332 121.868 120.570 -0.056 0.000 2.226 91 I HA -0.167 4.003 4.170 0.001 0.000 0.245 91 I C 3.286 179.405 176.117 0.002 0.000 1.100 91 I CA 0.982 62.257 61.300 -0.042 0.000 1.374 91 I CB -0.192 37.761 38.000 -0.079 0.000 1.057 91 I HN 0.240 nan 8.210 nan 0.000 0.413 92 A N 0.804 123.650 122.820 0.044 0.000 1.877 92 A HA -0.268 4.052 4.320 0.001 0.000 0.216 92 A C 2.429 180.043 177.584 0.050 0.000 1.186 92 A CA 2.048 54.131 52.037 0.077 0.000 0.620 92 A CB -0.693 18.401 19.000 0.156 0.000 0.822 92 A HN 0.375 nan 8.150 nan 0.000 0.443 93 R N -0.397 120.140 120.500 0.061 0.000 2.070 93 R HA -0.170 4.171 4.340 0.001 0.000 0.233 93 R C 1.342 177.668 176.300 0.044 0.000 1.137 93 R CA 2.035 58.174 56.100 0.066 0.000 0.945 93 R CB -0.379 29.970 30.300 0.081 0.000 0.845 93 R HN 0.425 nan 8.270 nan 0.000 0.430 94 D N -0.206 120.210 120.400 0.026 0.000 2.269 94 D HA -0.074 4.567 4.640 0.001 0.000 0.208 94 D C 1.437 177.742 176.300 0.008 0.000 0.963 94 D CA 0.763 54.772 54.000 0.015 0.000 0.864 94 D CB 0.051 40.852 40.800 0.002 0.000 0.936 94 D HN 0.158 nan 8.370 nan 0.000 0.505 95 R N -0.112 120.391 120.500 0.005 0.000 2.334 95 R HA 0.220 4.560 4.340 0.001 0.000 0.216 95 R C 0.877 177.181 176.300 0.006 0.000 0.905 95 R CA 0.227 56.327 56.100 -0.000 0.000 1.064 95 R CB -0.067 30.228 30.300 -0.009 0.000 1.046 95 R HN 0.082 nan 8.270 nan 0.000 0.508 96 G N 2.385 111.190 108.800 0.009 0.000 2.350 96 G HA2 -0.275 3.686 3.960 0.001 0.000 0.298 96 G HA3 -0.275 3.686 3.960 0.001 0.000 0.298 96 G C -0.083 174.818 174.900 0.001 0.000 1.037 96 G CA 0.628 45.727 45.100 -0.001 0.000 1.074 96 G HN 0.405 nan 8.290 nan 0.000 0.511 97 I N -0.442 120.136 120.570 0.013 0.000 2.722 97 I HA 0.667 4.838 4.170 0.001 0.000 0.292 97 I C 0.359 176.503 176.117 0.046 0.000 1.267 97 I CA -0.737 60.587 61.300 0.040 0.000 1.036 97 I CB 1.570 39.586 38.000 0.027 0.000 1.281 97 I HN 0.573 nan 8.210 nan 0.000 0.423 98 A N 6.334 129.203 122.820 0.082 0.000 2.483 98 A HA 0.504 4.825 4.320 0.001 0.000 0.238 98 A C -1.067 176.473 177.584 -0.073 0.000 1.070 98 A CA 0.119 52.150 52.037 -0.010 0.000 0.770 98 A CB 0.523 19.442 19.000 -0.134 0.000 1.008 98 A HN 0.625 nan 8.150 nan 0.000 0.497 99 L N 2.506 123.680 121.223 -0.080 0.000 2.470 99 L HA 0.583 4.924 4.340 0.001 0.000 0.268 99 L C -0.998 175.798 176.870 -0.122 0.000 0.964 99 L CA -0.188 54.648 54.840 -0.006 0.000 0.839 99 L CB 2.190 44.369 42.059 0.201 0.000 1.276 99 L HN 0.422 nan 8.230 nan 0.000 0.403 100 V N 4.781 124.610 119.914 -0.143 0.000 2.417 100 V HA 0.602 4.723 4.120 0.001 0.000 0.291 100 V C -0.796 175.265 176.094 -0.056 0.000 1.024 100 V CA -0.284 61.866 62.300 -0.251 0.000 0.861 100 V CB 1.240 32.918 31.823 -0.241 0.000 0.985 100 V HN 0.878 nan 8.190 nan 0.000 0.436 101 W N 3.412 124.674 121.300 -0.063 0.000 3.017 101 W HA 0.855 5.516 4.660 0.000 0.000 0.341 101 W C -0.573 175.946 176.519 0.000 0.000 1.180 101 W CA -1.514 55.807 57.345 -0.039 0.000 1.097 101 W CB 1.520 30.961 29.460 -0.032 0.000 1.468 101 W HN 0.462 nan 8.180 nan 0.000 0.584 102 S N 1.484 117.436 115.700 0.420 0.000 2.736 102 S HA 0.717 5.188 4.470 0.001 0.000 0.285 102 S C -1.442 173.361 174.600 0.338 0.000 1.163 102 S CA -0.536 57.836 58.200 0.288 0.000 1.025 102 S CB -0.025 63.278 63.200 0.171 0.000 1.030 102 S HN 0.562 nan 8.310 nan 0.000 0.486 103 L N 4.015 125.439 121.223 0.335 0.000 2.283 103 L HA 0.667 5.007 4.340 0.001 0.000 0.259 103 L C -2.328 174.645 176.870 0.172 0.000 1.027 103 L CA -2.981 52.036 54.840 0.294 0.000 0.828 103 L CB 2.351 44.608 42.059 0.330 0.000 1.380 103 L HN 0.425 nan 8.230 nan 0.000 0.425 104 P HA 0.010 nan 4.420 nan 0.000 0.267 104 P C -0.144 177.226 177.300 0.117 0.000 1.201 104 P CA -0.061 63.108 63.100 0.115 0.000 0.775 104 P CB 0.328 32.159 31.700 0.217 0.000 0.854 105 G N 2.450 111.298 108.800 0.080 0.000 2.712 105 G HA2 0.167 4.127 3.960 0.001 0.000 0.258 105 G HA3 0.167 4.127 3.960 0.001 0.000 0.258 105 G C -1.647 173.304 174.900 0.086 0.000 1.241 105 G CA -0.706 44.438 45.100 0.073 0.000 0.923 105 G HN 0.377 nan 8.290 nan 0.000 0.548 106 P HA 0.155 nan 4.420 nan 0.000 0.264 106 P C 0.206 177.534 177.300 0.048 0.000 1.259 106 P CA 0.231 63.371 63.100 0.066 0.000 0.841 106 P CB 0.682 32.421 31.700 0.064 0.000 1.232 107 E N 0.543 120.770 120.200 0.044 0.000 2.620 107 E HA 0.416 4.766 4.350 0.001 0.000 0.255 107 E C 1.113 177.728 176.600 0.025 0.000 1.346 107 E CA -0.255 56.163 56.400 0.031 0.000 1.013 107 E CB -0.526 29.191 29.700 0.029 0.000 1.131 107 E HN -0.033 nan 8.360 nan 0.000 0.608 108 G N 0.358 109.165 108.800 0.012 0.000 2.614 108 G HA2 0.063 4.023 3.960 0.001 0.000 0.239 108 G HA3 0.063 4.023 3.960 0.001 0.000 0.239 108 G C -1.670 173.227 174.900 -0.005 0.000 1.240 108 G CA -0.866 44.233 45.100 -0.001 0.000 0.842 108 G HN 0.320 nan 8.290 nan 0.000 0.584 109 P HA -0.106 nan 4.420 nan 0.000 0.217 109 P C 1.215 178.477 177.300 -0.062 0.000 1.148 109 P CA 1.344 64.411 63.100 -0.056 0.000 0.834 109 P CB 0.279 31.929 31.700 -0.084 0.000 0.783 110 E N -2.000 118.174 120.200 -0.044 0.000 2.479 110 E HA -0.011 4.339 4.350 0.001 0.000 0.193 110 E C 1.514 178.105 176.600 -0.015 0.000 1.049 110 E CA 0.289 56.662 56.400 -0.044 0.000 0.870 110 E CB 0.050 29.726 29.700 -0.040 0.000 0.944 110 E HN 0.205 nan 8.360 nan 0.000 0.492 111 Q N -0.394 119.409 119.800 0.004 0.000 2.280 111 Q HA 0.130 4.470 4.340 0.001 0.000 0.244 111 Q C 0.119 176.147 176.000 0.046 0.000 0.847 111 Q CA -0.007 55.808 55.803 0.019 0.000 0.945 111 Q CB 0.630 29.376 28.738 0.013 0.000 1.115 111 Q HN 0.092 nan 8.270 nan 0.000 0.513 112 R N -0.648 119.895 120.500 0.072 0.000 2.528 112 R HA 0.684 5.025 4.340 0.001 0.000 0.271 112 R C 0.223 176.647 176.300 0.207 0.000 1.056 112 R CA -0.128 56.041 56.100 0.115 0.000 1.117 112 R CB 0.558 30.934 30.300 0.126 0.000 1.085 112 R HN 0.015 nan 8.270 nan 0.000 0.530 113 G N 1.053 109.935 108.800 0.137 0.000 2.938 113 G HA2 0.492 4.453 3.960 0.001 0.000 0.258 113 G HA3 0.492 4.453 3.960 0.001 0.000 0.258 113 G C -0.593 174.211 174.900 -0.161 0.000 1.356 113 G CA -1.235 43.918 45.100 0.088 0.000 1.052 113 G HN 0.510 nan 8.290 nan 0.000 0.550 114 I N 1.150 121.475 120.570 -0.409 0.000 2.342 114 I HA 0.358 4.528 4.170 0.001 0.000 0.291 114 I C 0.650 176.639 176.117 -0.212 0.000 1.010 114 I CA -0.347 60.667 61.300 -0.475 0.000 1.308 114 I CB 1.671 39.364 38.000 -0.512 0.000 1.400 114 I HN 0.591 nan 8.210 nan 0.000 0.488 115 T N 2.732 117.220 114.554 -0.109 0.000 2.926 115 T HA 0.890 5.241 4.350 0.001 0.000 0.289 115 T C -0.601 174.110 174.700 0.019 0.000 1.054 115 T CA -0.882 61.184 62.100 -0.058 0.000 1.015 115 T CB 2.175 71.026 68.868 -0.028 0.000 1.167 115 T HN 0.658 nan 8.240 nan 0.000 0.526 116 A N 0.722 123.558 122.820 0.027 0.000 2.435 116 A HA 0.796 5.117 4.320 0.001 0.000 0.304 116 A C -0.811 176.670 177.584 -0.171 0.000 1.064 116 A CA -0.844 51.172 52.037 -0.035 0.000 0.727 116 A CB 1.366 20.385 19.000 0.031 0.000 1.284 116 A HN 0.882 nan 8.150 nan 0.000 0.415 117 E N 0.263 120.171 120.200 -0.488 0.000 2.340 117 E HA 0.486 4.836 4.350 0.001 0.000 0.273 117 E C -1.853 174.237 176.600 -0.850 0.000 0.891 117 E CA -0.868 55.140 56.400 -0.654 0.000 0.757 117 E CB 2.679 31.944 29.700 -0.725 0.000 1.231 117 E HN 0.481 nan 8.360 nan 0.000 0.439 118 L N 1.708 122.585 121.223 -0.578 0.000 2.333 118 L HA 0.729 5.070 4.340 0.001 0.000 0.280 118 L C -1.342 175.280 176.870 -0.414 0.000 1.004 118 L CA -0.347 54.187 54.840 -0.510 0.000 0.820 118 L CB 1.327 43.164 42.059 -0.370 0.000 1.247 118 L HN 0.629 nan 8.230 nan 0.000 0.416 119 A N 3.376 125.983 122.820 -0.356 0.000 2.355 119 A HA 0.701 5.021 4.320 0.001 0.000 0.324 119 A C -0.848 176.711 177.584 -0.041 0.000 1.117 119 A CA -0.548 51.431 52.037 -0.096 0.000 0.785 119 A CB 0.744 19.815 19.000 0.118 0.000 1.254 119 A HN 0.825 nan 8.150 nan 0.000 0.453 120 D N 0.257 120.684 120.400 0.044 0.000 2.414 120 D HA 0.077 4.718 4.640 0.001 0.000 0.251 120 D C 0.821 177.148 176.300 0.045 0.000 1.252 120 D CA 0.108 54.170 54.000 0.102 0.000 0.999 120 D CB 0.255 41.162 40.800 0.179 0.000 1.093 120 D HN 0.693 nan 8.370 nan 0.000 0.515 121 E N -1.432 118.746 120.200 -0.037 0.000 2.515 121 E HA -0.196 4.154 4.350 0.001 0.000 0.201 121 E C 0.501 176.939 176.600 -0.270 0.000 1.071 121 E CA 0.731 57.044 56.400 -0.146 0.000 0.880 121 E CB -0.373 29.228 29.700 -0.165 0.000 0.828 121 E HN 0.426 nan 8.360 nan 0.000 0.540 122 H N -0.267 118.860 119.070 0.094 0.000 2.586 122 H HA 0.238 4.794 4.556 0.001 0.000 0.273 122 H C 1.356 176.730 175.328 0.077 0.000 0.997 122 H CA 0.548 56.639 56.048 0.073 0.000 1.177 122 H CB 1.327 31.127 29.762 0.064 0.000 1.471 122 H HN 0.428 nan 8.280 nan 0.000 0.538 123 G N 1.352 110.251 108.800 0.165 0.000 2.141 123 G HA2 -0.221 3.740 3.960 0.001 0.000 0.231 123 G HA3 -0.221 3.740 3.960 0.001 0.000 0.231 123 G C -0.111 174.891 174.900 0.171 0.000 0.984 123 G CA -0.221 44.975 45.100 0.160 0.000 0.660 123 G HN 0.392 nan 8.290 nan 0.000 0.525 124 E N 0.404 120.703 120.200 0.165 0.000 2.174 124 E HA 0.445 4.796 4.350 0.001 0.000 0.282 124 E C 0.165 176.828 176.600 0.106 0.000 0.992 124 E CA -0.781 55.701 56.400 0.137 0.000 0.803 124 E CB 2.469 32.249 29.700 0.134 0.000 1.090 124 E HN 0.095 nan 8.360 nan 0.000 0.396 125 V N 5.213 125.183 119.914 0.094 0.000 2.446 125 V HA -0.027 4.093 4.120 0.001 0.000 0.276 125 V C 1.375 177.473 176.094 0.007 0.000 1.030 125 V CA 0.356 62.672 62.300 0.027 0.000 1.033 125 V CB 0.192 32.042 31.823 0.045 0.000 0.993 125 V HN 0.687 nan 8.190 nan 0.000 0.477 126 L N 3.952 125.157 121.223 -0.030 0.000 2.354 126 L HA 0.459 4.799 4.340 0.001 0.000 0.212 126 L C 0.914 177.767 176.870 -0.029 0.000 1.091 126 L CA 0.742 55.577 54.840 -0.008 0.000 0.828 126 L CB 0.049 42.113 42.059 0.008 0.000 0.973 126 L HN 0.746 nan 8.230 nan 0.000 0.461 127 A N -0.819 121.955 122.820 -0.076 0.000 2.574 127 A HA 0.730 5.051 4.320 0.001 0.000 0.297 127 A C -0.924 176.609 177.584 -0.084 0.000 1.062 127 A CA -0.329 51.671 52.037 -0.061 0.000 0.686 127 A CB 1.655 20.614 19.000 -0.068 0.000 1.285 127 A HN -0.056 nan 8.150 nan 0.000 0.403 128 S N 0.227 115.910 115.700 -0.027 0.000 2.541 128 S HA 0.747 5.217 4.470 0.001 0.000 0.280 128 S C -1.492 173.151 174.600 0.071 0.000 1.112 128 S CA -0.407 57.784 58.200 -0.015 0.000 0.925 128 S CB 1.481 64.675 63.200 -0.009 0.000 1.067 128 S HN 1.140 nan 8.310 nan 0.000 0.479 129 Y N 1.846 122.104 120.300 -0.069 0.000 2.470 129 Y HA 0.543 5.094 4.550 0.001 0.000 0.341 129 Y C -1.002 174.879 175.900 -0.032 0.000 1.021 129 Y CA -0.580 57.492 58.100 -0.046 0.000 1.025 129 Y CB 1.476 39.904 38.460 -0.053 0.000 1.266 129 Y HN 0.668 nan 8.280 nan 0.000 0.448 130 Q N 5.734 124.984 119.800 -0.916 0.000 2.325 130 Q HA 0.291 4.632 4.340 0.001 0.000 0.262 130 Q C -0.834 174.541 176.000 -1.042 0.000 0.968 130 Q CA -0.925 54.443 55.803 -0.725 0.000 0.877 130 Q CB 1.043 29.572 28.738 -0.347 0.000 1.253 130 Q HN 0.730 nan 8.270 nan 0.000 0.448 131 K N 2.959 123.008 120.400 -0.584 0.000 2.473 131 K HA -0.059 4.261 4.320 0.001 0.000 0.277 131 K C 0.152 176.673 176.600 -0.132 0.000 1.052 131 K CA -0.006 56.145 56.287 -0.226 0.000 1.114 131 K CB 0.512 33.000 32.500 -0.020 0.000 0.869 131 K HN 0.586 nan 8.250 nan 0.000 0.481 132 V N 3.451 123.361 119.914 -0.008 0.000 2.599 132 V HA -0.074 4.046 4.120 0.001 0.000 0.245 132 V C 0.622 176.709 176.094 -0.012 0.000 1.046 132 V CA 1.120 63.413 62.300 -0.013 0.000 1.065 132 V CB 0.118 31.963 31.823 0.036 0.000 0.703 132 V HN 0.717 nan 8.190 nan 0.000 0.464 133 Q N 1.350 121.160 119.800 0.017 0.000 2.509 133 Q HA 0.418 4.759 4.340 0.001 0.000 0.230 133 Q C -0.743 175.450 176.000 0.321 0.000 1.089 133 Q CA -0.018 55.793 55.803 0.014 0.000 0.901 133 Q CB 1.314 29.869 28.738 -0.306 0.000 1.208 133 Q HN 0.452 nan 8.270 nan 0.000 0.529 134 L N 2.094 123.484 121.223 0.278 0.000 2.397 134 L HA 0.204 4.544 4.340 0.001 0.000 0.271 134 L C -0.142 176.968 176.870 0.400 0.000 1.148 134 L CA -0.528 54.504 54.840 0.320 0.000 0.825 134 L CB 0.092 42.281 42.059 0.217 0.000 1.117 134 L HN 0.454 nan 8.230 nan 0.000 0.456 135 Y N 2.451 122.851 120.300 0.166 0.000 2.342 135 Y HA 0.554 5.105 4.550 0.001 0.000 0.338 135 Y C 0.514 176.396 175.900 -0.031 0.000 0.965 135 Y CA 0.103 58.121 58.100 -0.136 0.000 1.159 135 Y CB 0.982 39.253 38.460 -0.316 0.000 1.157 135 Y HN 0.771 nan 8.280 nan 0.000 0.486 136 G N 6.710 115.157 108.800 -0.588 0.000 2.814 136 G HA2 -0.208 3.752 3.960 0.001 0.000 0.677 136 G HA3 -0.208 3.752 3.960 0.001 0.000 0.677 136 G C -2.256 172.559 174.900 -0.141 0.000 1.429 136 G CA -0.564 44.271 45.100 -0.441 0.000 0.868 136 G HN 0.468 nan 8.290 nan 0.000 0.553 137 P HA 0.000 nan 4.420 nan 0.000 0.219 137 P C 1.283 178.567 177.300 -0.027 0.000 1.150 137 P CA 1.637 64.706 63.100 -0.051 0.000 0.814 137 P CB 0.144 31.813 31.700 -0.051 0.000 0.787 138 E N 0.581 120.771 120.200 -0.016 0.000 2.047 138 E HA -0.141 4.210 4.350 0.001 0.000 0.191 138 E C 2.144 178.751 176.600 0.012 0.000 0.987 138 E CA 1.088 57.481 56.400 -0.013 0.000 0.799 138 E CB -0.766 28.935 29.700 0.002 0.000 0.752 138 E HN 0.375 nan 8.360 nan 0.000 0.449 139 E N 0.735 120.997 120.200 0.103 0.000 2.085 139 E HA -0.201 4.150 4.350 0.001 0.000 0.194 139 E C 1.871 178.584 176.600 0.189 0.000 0.994 139 E CA 1.155 57.697 56.400 0.237 0.000 0.801 139 E CB -0.076 29.814 29.700 0.316 0.000 0.743 139 E HN 0.151 nan 8.360 nan 0.000 0.453 140 K N 0.186 120.648 120.400 0.103 0.000 2.211 140 K HA -0.066 4.255 4.320 0.001 0.000 0.203 140 K C 1.947 178.558 176.600 0.018 0.000 1.050 140 K CA 0.897 57.228 56.287 0.073 0.000 0.945 140 K CB 0.035 32.563 32.500 0.047 0.000 0.732 140 K HN 0.044 nan 8.250 nan 0.000 0.451 141 A N 0.910 123.715 122.820 -0.024 0.000 1.970 141 A HA 0.058 4.379 4.320 0.001 0.000 0.216 141 A C 2.151 179.646 177.584 -0.148 0.000 1.170 141 A CA 1.457 53.452 52.037 -0.072 0.000 0.645 141 A CB -0.218 18.737 19.000 -0.075 0.000 0.816 141 A HN 0.282 nan 8.150 nan 0.000 0.447 142 A N -2.097 120.574 122.820 -0.248 0.000 2.220 142 A HA 0.585 4.905 4.320 0.001 0.000 0.211 142 A C 0.151 177.239 177.584 -0.826 0.000 1.176 142 A CA 0.192 51.873 52.037 -0.595 0.000 0.834 142 A CB 0.102 18.583 19.000 -0.865 0.000 0.868 142 A HN 0.312 nan 8.150 nan 0.000 0.488 143 F N -2.309 117.634 119.950 -0.012 0.000 2.626 143 F HA 0.512 5.040 4.527 0.001 0.000 0.311 143 F C -0.359 175.440 175.800 -0.002 0.000 1.088 143 F CA -1.212 56.785 58.000 -0.005 0.000 0.949 143 F CB 1.800 40.807 39.000 0.011 0.000 1.322 143 F HN -0.259 nan 8.300 nan 0.000 0.461 144 V N 3.300 123.338 119.914 0.207 0.000 2.439 144 V HA 0.390 4.510 4.120 0.001 0.000 0.282 144 V C -2.161 173.982 176.094 0.083 0.000 1.039 144 V CA -1.921 60.442 62.300 0.105 0.000 0.913 144 V CB 1.286 33.148 31.823 0.065 0.000 0.983 144 V HN 0.455 nan 8.190 nan 0.000 0.460 145 P HA 0.160 nan 4.420 nan 0.000 0.268 145 P C 0.335 177.623 177.300 -0.021 0.000 1.205 145 P CA 0.213 63.326 63.100 0.023 0.000 0.771 145 P CB 0.474 32.188 31.700 0.022 0.000 0.858 146 G N 1.868 110.622 108.800 -0.075 0.000 2.636 146 G HA2 0.125 4.085 3.960 0.001 0.000 0.246 146 G HA3 0.125 4.085 3.960 0.001 0.000 0.246 146 G C 0.322 175.184 174.900 -0.063 0.000 1.216 146 G CA -0.284 44.748 45.100 -0.113 0.000 0.854 146 G HN 0.451 nan 8.290 nan 0.000 0.572 147 E N -0.381 119.790 120.200 -0.049 0.000 2.601 147 E HA 0.076 4.426 4.350 0.001 0.000 0.219 147 E C 0.114 176.715 176.600 0.001 0.000 0.964 147 E CA 0.063 56.452 56.400 -0.018 0.000 1.050 147 E CB 0.936 30.629 29.700 -0.012 0.000 1.068 147 E HN 0.407 nan 8.360 nan 0.000 0.496 148 Q N 1.257 121.062 119.800 0.009 0.000 2.345 148 Q HA 0.431 4.771 4.340 0.001 0.000 0.268 148 Q C -2.271 173.797 176.000 0.114 0.000 1.054 148 Q CA -2.030 53.801 55.803 0.046 0.000 0.835 148 Q CB 1.852 30.614 28.738 0.040 0.000 1.339 148 Q HN -0.015 nan 8.270 nan 0.000 0.447 149 P HA 0.249 nan 4.420 nan 0.000 0.272 149 P C -2.531 174.851 177.300 0.138 0.000 1.240 149 P CA -1.249 61.914 63.100 0.105 0.000 0.791 149 P CB -0.464 31.265 31.700 0.048 0.000 0.978 150 P HA 0.189 nan 4.420 nan 0.000 0.268 150 P C -2.245 175.025 177.300 -0.049 0.000 1.205 150 P CA -1.227 61.796 63.100 -0.129 0.000 0.771 150 P CB -0.953 30.564 31.700 -0.306 0.000 0.858 151 P HA 0.162 nan 4.420 nan 0.000 0.277 151 P C -0.942 176.333 177.300 -0.042 0.000 1.240 151 P CA -0.076 63.016 63.100 -0.013 0.000 0.798 151 P CB 0.848 32.552 31.700 0.007 0.000 0.979 152 V N 3.399 123.302 119.914 -0.019 0.000 2.638 152 V HA 0.536 4.657 4.120 0.001 0.000 0.306 152 V C 0.167 176.263 176.094 0.004 0.000 1.052 152 V CA -0.599 61.691 62.300 -0.016 0.000 0.885 152 V CB 1.620 33.436 31.823 -0.011 0.000 0.999 152 V HN 0.544 nan 8.190 nan 0.000 0.424 153 L N 1.520 122.753 121.223 0.016 0.000 2.466 153 L HA 0.786 5.126 4.340 0.001 0.000 0.258 153 L C -0.381 176.538 176.870 0.082 0.000 0.973 153 L CA -0.517 54.349 54.840 0.043 0.000 0.826 153 L CB 2.381 44.465 42.059 0.041 0.000 1.372 153 L HN 0.382 nan 8.230 nan 0.000 0.409 154 S N 1.307 117.058 115.700 0.084 0.000 2.516 154 S HA 0.379 4.849 4.470 0.001 0.000 0.282 154 S C -1.181 173.534 174.600 0.192 0.000 1.286 154 S CA 0.110 58.370 58.200 0.100 0.000 1.066 154 S CB 0.013 63.243 63.200 0.050 0.000 0.884 154 S HN 0.670 nan 8.310 nan 0.000 0.491 155 W N 1.749 123.040 121.300 -0.014 0.000 3.405 155 W HA 0.475 5.135 4.660 0.000 0.000 0.329 155 W C 0.405 176.917 176.519 -0.011 0.000 1.142 155 W CA -0.068 57.269 57.345 -0.014 0.000 1.235 155 W CB 0.696 30.143 29.460 -0.022 0.000 1.341 155 W HN 0.876 nan 8.180 nan 0.000 0.481 156 G N 3.126 111.454 108.800 -0.787 0.000 2.233 156 G HA2 0.103 4.063 3.960 0.001 0.000 0.270 156 G HA3 0.103 4.063 3.960 0.001 0.000 0.270 156 G C 1.010 175.755 174.900 -0.258 0.000 1.011 156 G CA 1.377 46.027 45.100 -0.749 0.000 0.762 156 G HN 2.275 nan 8.290 nan 0.000 0.511 157 G N -1.597 107.114 108.800 -0.149 0.000 2.179 157 G HA2 -0.002 3.958 3.960 0.001 0.000 0.220 157 G HA3 -0.002 3.958 3.960 0.001 0.000 0.220 157 G C 0.306 175.195 174.900 -0.018 0.000 0.990 157 G CA 1.103 46.155 45.100 -0.080 0.000 0.646 157 G HN 1.889 nan 8.290 nan 0.000 0.517 158 R N -1.551 118.970 120.500 0.035 0.000 2.870 158 R HA 0.751 5.091 4.340 0.001 0.000 0.262 158 R C -1.296 175.054 176.300 0.083 0.000 1.112 158 R CA -1.066 55.066 56.100 0.054 0.000 0.976 158 R CB 0.520 30.857 30.300 0.062 0.000 1.261 158 R HN -0.011 nan 8.270 nan 0.000 0.453 159 Q N 1.191 121.028 119.800 0.061 0.000 2.322 159 Q HA 0.370 4.710 4.340 0.001 0.000 0.256 159 Q C -0.873 175.159 176.000 0.052 0.000 0.960 159 Q CA -0.574 55.263 55.803 0.055 0.000 0.934 159 Q CB 1.352 30.108 28.738 0.030 0.000 1.200 159 Q HN 0.340 nan 8.270 nan 0.000 0.435 160 L N 1.044 122.302 121.223 0.057 0.000 2.343 160 L HA 0.569 4.909 4.340 0.001 0.000 0.275 160 L C 0.379 177.228 176.870 -0.036 0.000 1.056 160 L CA 0.058 54.903 54.840 0.009 0.000 0.804 160 L CB 1.776 43.830 42.059 -0.009 0.000 1.203 160 L HN 0.565 nan 8.230 nan 0.000 0.440 161 S N 1.414 117.072 115.700 -0.071 0.000 2.685 161 S HA 0.855 5.325 4.470 0.001 0.000 0.282 161 S C -1.502 173.006 174.600 -0.154 0.000 1.159 161 S CA -0.605 57.530 58.200 -0.110 0.000 0.833 161 S CB 0.989 64.126 63.200 -0.106 0.000 1.151 161 S HN 0.408 nan 8.310 nan 0.000 0.485 162 L N 2.136 123.222 121.223 -0.229 0.000 2.408 162 L HA 0.699 5.039 4.340 0.001 0.000 0.268 162 L C -1.066 175.511 176.870 -0.488 0.000 0.986 162 L CA -0.598 54.082 54.840 -0.266 0.000 0.820 162 L CB 1.786 43.726 42.059 -0.199 0.000 1.303 162 L HN 0.532 nan 8.230 nan 0.000 0.411 163 L N 2.041 123.083 121.223 -0.302 0.000 2.397 163 L HA 0.718 5.058 4.340 0.001 0.000 0.251 163 L C -1.218 175.680 176.870 0.046 0.000 1.064 163 L CA -1.022 53.647 54.840 -0.284 0.000 0.859 163 L CB 2.913 44.890 42.059 -0.136 0.000 1.468 163 L HN 0.186 nan 8.230 nan 0.000 0.411 164 V N 0.039 120.087 119.914 0.223 0.000 2.483 164 V HA 0.281 4.402 4.120 0.001 0.000 0.297 164 V C 0.496 176.716 176.094 0.209 0.000 1.027 164 V CA -0.610 61.812 62.300 0.203 0.000 0.855 164 V CB 1.234 33.190 31.823 0.222 0.000 0.995 164 V HN 1.065 nan 8.190 nan 0.000 0.424 165 C N 4.588 123.986 119.300 0.164 0.000 0.606 165 C HA -0.381 4.080 4.460 0.001 0.000 0.037 165 C C 2.063 177.239 174.990 0.309 0.000 0.295 165 C CA 2.235 61.367 59.018 0.190 0.000 0.542 165 C CB -1.615 26.201 27.740 0.128 0.000 3.212 165 C HN 1.050 nan 8.230 nan 0.000 1.113 166 Y N 2.617 123.016 120.300 0.165 0.000 2.228 166 Y HA -0.121 4.429 4.550 -0.000 0.000 0.285 166 Y C 2.127 178.253 175.900 0.376 0.000 1.178 166 Y CA 2.524 60.768 58.100 0.239 0.000 1.202 166 Y CB -0.940 37.723 38.460 0.339 0.000 0.974 166 Y HN 0.611 nan 8.280 nan 0.000 0.527 167 D N -0.686 119.920 120.400 0.344 0.000 2.157 167 D HA -0.230 4.410 4.640 0.001 0.000 0.191 167 D C 2.383 178.827 176.300 0.240 0.000 1.004 167 D CA 1.797 55.947 54.000 0.251 0.000 0.854 167 D CB -0.745 40.179 40.800 0.206 0.000 0.936 167 D HN 0.333 nan 8.370 nan 0.000 0.446 168 V N 0.891 120.913 119.914 0.180 0.000 2.913 168 V HA -0.181 3.939 4.120 0.001 0.000 0.260 168 V C 1.660 177.769 176.094 0.025 0.000 1.098 168 V CA 1.535 63.894 62.300 0.097 0.000 1.121 168 V CB -0.291 31.595 31.823 0.105 0.000 0.714 168 V HN 0.200 nan 8.190 nan 0.000 0.487 169 E N -0.884 119.312 120.200 -0.006 0.000 2.427 169 E HA -0.011 4.340 4.350 0.001 0.000 0.196 169 E C -0.132 176.204 176.600 -0.441 0.000 1.028 169 E CA 0.143 56.411 56.400 -0.220 0.000 0.864 169 E CB 0.068 29.616 29.700 -0.253 0.000 0.813 169 E HN 0.595 nan 8.360 nan 0.000 0.514 170 F N 1.494 121.362 119.950 -0.138 0.000 2.391 170 F HA 0.177 4.705 4.527 0.002 0.000 0.359 170 F C -1.380 174.372 175.800 -0.080 0.000 1.122 170 F CA -2.739 55.191 58.000 -0.118 0.000 1.120 170 F CB 1.165 40.082 39.000 -0.138 0.000 1.142 170 F HN -0.124 nan 8.300 nan 0.000 0.483 171 P HA -0.196 nan 4.420 nan 0.000 0.218 171 P C 0.933 178.254 177.300 0.035 0.000 1.148 171 P CA 1.453 64.556 63.100 0.005 0.000 0.822 171 P CB 0.349 32.027 31.700 -0.037 0.000 0.784 172 E N -0.747 119.498 120.200 0.075 0.000 2.118 172 E HA -0.151 4.199 4.350 0.001 0.000 0.195 172 E C 2.189 178.814 176.600 0.041 0.000 0.992 172 E CA 1.377 57.809 56.400 0.054 0.000 0.804 172 E CB -0.707 29.028 29.700 0.059 0.000 0.741 172 E HN 0.171 nan 8.360 nan 0.000 0.458 173 M N -0.156 119.482 119.600 0.063 0.000 2.132 173 M HA -0.078 4.402 4.480 0.001 0.000 0.263 173 M C 2.272 178.575 176.300 0.004 0.000 1.065 173 M CA 1.039 56.358 55.300 0.033 0.000 1.122 173 M CB -0.681 31.955 32.600 0.059 0.000 1.365 173 M HN 0.046 nan 8.290 nan 0.000 0.411 174 V N -0.020 119.900 119.914 0.010 0.000 2.427 174 V HA -0.224 3.896 4.120 0.001 0.000 0.248 174 V C 2.528 178.616 176.094 -0.010 0.000 1.051 174 V CA 1.685 63.978 62.300 -0.012 0.000 1.048 174 V CB -0.892 30.923 31.823 -0.014 0.000 0.666 174 V HN 0.363 nan 8.190 nan 0.000 0.456 175 R N 1.171 121.671 120.500 -0.000 0.000 2.096 175 R HA -0.082 4.259 4.340 0.001 0.000 0.235 175 R C 2.172 178.476 176.300 0.006 0.000 1.127 175 R CA 1.752 57.856 56.100 0.006 0.000 0.968 175 R CB -0.861 29.447 30.300 0.013 0.000 0.861 175 R HN 0.441 nan 8.270 nan 0.000 0.440 176 A N 0.223 123.045 122.820 0.003 0.000 1.908 176 A HA -0.096 4.224 4.320 0.001 0.000 0.218 176 A C 2.370 179.946 177.584 -0.013 0.000 1.181 176 A CA 1.871 53.908 52.037 -0.000 0.000 0.627 176 A CB -1.070 17.931 19.000 0.002 0.000 0.818 176 A HN 0.501 nan 8.150 nan 0.000 0.445 177 A N -0.245 122.557 122.820 -0.031 0.000 1.873 177 A HA 0.210 4.530 4.320 0.001 0.000 0.215 177 A C 2.522 180.093 177.584 -0.021 0.000 1.186 177 A CA 2.012 54.022 52.037 -0.044 0.000 0.616 177 A CB -1.084 17.872 19.000 -0.072 0.000 0.823 177 A HN 1.098 nan 8.150 nan 0.000 0.442 178 A N -0.168 122.646 122.820 -0.011 0.000 1.972 178 A HA 0.165 4.485 4.320 0.001 0.000 0.219 178 A C 2.417 180.006 177.584 0.009 0.000 1.169 178 A CA 1.958 53.997 52.037 0.003 0.000 0.635 178 A CB -0.884 18.124 19.000 0.014 0.000 0.810 178 A HN 1.073 nan 8.150 nan 0.000 0.446 179 A N -0.412 122.414 122.820 0.009 0.000 2.015 179 A HA -0.100 4.221 4.320 0.001 0.000 0.219 179 A C 2.097 179.685 177.584 0.006 0.000 1.163 179 A CA 1.244 53.288 52.037 0.011 0.000 0.646 179 A CB -0.336 18.671 19.000 0.012 0.000 0.806 179 A HN 0.527 nan 8.150 nan 0.000 0.448 180 R N -1.547 118.954 120.500 0.001 0.000 2.317 180 R HA 0.220 4.560 4.340 0.001 0.000 0.208 180 R C 1.128 177.428 176.300 0.001 0.000 0.914 180 R CA 0.541 56.641 56.100 -0.000 0.000 1.060 180 R CB 0.066 30.363 30.300 -0.004 0.000 1.015 180 R HN 0.652 nan 8.270 nan 0.000 0.498 181 G N 0.199 109.001 108.800 0.003 0.000 2.179 181 G HA2 -0.260 3.700 3.960 0.001 0.000 0.220 181 G HA3 -0.260 3.700 3.960 0.001 0.000 0.220 181 G C 0.237 175.141 174.900 0.006 0.000 0.990 181 G CA -0.179 44.924 45.100 0.006 0.000 0.646 181 G HN 0.455 nan 8.290 nan 0.000 0.517 182 A N -0.121 122.699 122.820 -0.000 0.000 2.540 182 A HA 0.570 4.891 4.320 0.001 0.000 0.239 182 A C 1.103 178.691 177.584 0.006 0.000 1.061 182 A CA 1.515 53.550 52.037 -0.003 0.000 0.758 182 A CB 0.248 19.235 19.000 -0.022 0.000 0.991 182 A HN 0.561 nan 8.150 nan 0.000 0.502 183 Q N 0.208 120.016 119.800 0.013 0.000 2.391 183 Q HA 0.265 4.605 4.340 0.001 0.000 0.243 183 Q C -0.678 175.334 176.000 0.020 0.000 0.874 183 Q CA 0.078 55.892 55.803 0.020 0.000 0.950 183 Q CB 0.644 29.399 28.738 0.027 0.000 1.103 183 Q HN 0.615 nan 8.270 nan 0.000 0.544 184 L N 0.901 122.134 121.223 0.017 0.000 2.441 184 L HA 0.458 4.798 4.340 0.001 0.000 0.270 184 L C -1.562 175.299 176.870 -0.014 0.000 0.973 184 L CA -0.746 54.101 54.840 0.012 0.000 0.842 184 L CB 2.007 44.087 42.059 0.035 0.000 1.239 184 L HN -0.273 nan 8.230 nan 0.000 0.406 185 V N 6.334 126.236 119.914 -0.021 0.000 2.417 185 V HA 0.496 4.616 4.120 0.001 0.000 0.291 185 V C -0.090 175.981 176.094 -0.037 0.000 1.024 185 V CA -0.487 61.786 62.300 -0.044 0.000 0.861 185 V CB 1.608 33.407 31.823 -0.040 0.000 0.985 185 V HN 0.607 nan 8.190 nan 0.000 0.436 186 L N 5.541 126.724 121.223 -0.067 0.000 2.296 186 L HA 0.684 5.025 4.340 0.001 0.000 0.286 186 L C -0.772 176.068 176.870 -0.051 0.000 1.023 186 L CA -0.720 54.082 54.840 -0.064 0.000 0.812 186 L CB 1.924 43.912 42.059 -0.118 0.000 1.223 186 L HN 0.365 nan 8.230 nan 0.000 0.421 187 V N 3.867 123.777 119.914 -0.007 0.000 2.385 187 V HA 0.275 4.396 4.120 0.001 0.000 0.277 187 V C -2.356 173.716 176.094 -0.037 0.000 1.012 187 V CA -1.672 60.642 62.300 0.023 0.000 0.832 187 V CB 1.475 33.389 31.823 0.151 0.000 1.028 187 V HN 0.572 nan 8.190 nan 0.000 0.436 188 P HA 0.265 nan 4.420 nan 0.000 0.268 188 P C -0.046 177.208 177.300 -0.076 0.000 1.204 188 P CA 0.700 63.769 63.100 -0.053 0.000 0.768 188 P CB 0.835 32.543 31.700 0.012 0.000 0.842 189 T N 1.067 115.528 114.554 -0.154 0.000 2.812 189 T HA 0.763 5.114 4.350 0.001 0.000 0.294 189 T C -1.822 172.817 174.700 -0.102 0.000 1.159 189 T CA -0.665 61.319 62.100 -0.194 0.000 1.008 189 T CB 1.017 69.547 68.868 -0.564 0.000 1.289 189 T HN 0.192 nan 8.240 nan 0.000 0.514 190 A N 2.594 125.313 122.820 -0.168 0.000 3.005 190 A HA 0.599 4.920 4.320 0.001 0.000 0.308 190 A C -1.363 176.164 177.584 -0.095 0.000 1.173 190 A CA -0.439 51.422 52.037 -0.294 0.000 0.796 190 A CB 0.155 18.695 19.000 -0.767 0.000 1.325 190 A HN 0.722 nan 8.150 nan 0.000 0.467 191 L N 2.211 123.493 121.223 0.098 0.000 2.298 191 L HA 0.896 5.237 4.340 0.001 0.000 0.284 191 L C -0.008 176.900 176.870 0.064 0.000 1.013 191 L CA 0.091 54.951 54.840 0.033 0.000 0.824 191 L CB 1.206 43.320 42.059 0.091 0.000 1.221 191 L HN 0.784 nan 8.230 nan 0.000 0.418 192 A N 3.132 125.833 122.820 -0.198 0.000 2.386 192 A HA 0.803 5.123 4.320 0.001 0.000 0.308 192 A C 0.684 178.139 177.584 -0.215 0.000 1.128 192 A CA -0.110 51.686 52.037 -0.401 0.000 0.789 192 A CB 1.295 19.737 19.000 -0.930 0.000 1.325 192 A HN 1.710 nan 8.150 nan 0.000 0.437 193 G N 0.007 108.699 108.800 -0.180 0.000 2.142 193 G HA2 0.018 3.979 3.960 0.001 0.000 0.225 193 G HA3 0.018 3.979 3.960 0.001 0.000 0.225 193 G C 0.082 174.950 174.900 -0.053 0.000 1.015 193 G CA 0.943 45.983 45.100 -0.101 0.000 0.716 193 G HN 2.015 nan 8.290 nan 0.000 0.508 194 D N -0.405 119.969 120.400 -0.042 0.000 2.699 194 D HA -0.137 4.504 4.640 0.001 0.000 0.239 194 D C 0.551 176.845 176.300 -0.010 0.000 1.136 194 D CA 1.309 55.300 54.000 -0.016 0.000 0.668 194 D CB -0.481 40.311 40.800 -0.013 0.000 1.060 194 D HN 0.562 nan 8.370 nan 0.000 0.429 195 E N -0.027 120.166 120.200 -0.011 0.000 1.972 195 E HA 0.070 4.420 4.350 0.001 0.000 0.292 195 E C 1.721 178.322 176.600 0.001 0.000 1.193 195 E CA 0.622 57.018 56.400 -0.006 0.000 1.228 195 E CB -0.304 29.387 29.700 -0.016 0.000 1.167 195 E HN 0.573 nan 8.360 nan 0.000 0.479 196 T N -2.143 112.411 114.554 -0.001 0.000 2.849 196 T HA -0.216 4.134 4.350 0.001 0.000 0.270 196 T C 1.859 176.547 174.700 -0.019 0.000 1.066 196 T CA 1.541 63.639 62.100 -0.004 0.000 1.130 196 T CB -0.069 68.797 68.868 -0.004 0.000 0.864 196 T HN 0.257 nan 8.240 nan 0.000 0.481 197 S N 0.755 116.441 115.700 -0.022 0.000 2.453 197 S HA -0.000 4.470 4.470 0.001 0.000 0.231 197 S C 1.899 176.464 174.600 -0.058 0.000 1.005 197 S CA 0.626 58.804 58.200 -0.036 0.000 0.949 197 S CB -0.789 62.393 63.200 -0.030 0.000 0.774 197 S HN 0.415 nan 8.310 nan 0.000 0.510 198 V N 3.499 123.379 119.914 -0.056 0.000 2.229 198 V HA -0.030 4.091 4.120 0.001 0.000 0.243 198 V C -0.184 175.795 176.094 -0.191 0.000 1.042 198 V CA 1.774 64.012 62.300 -0.103 0.000 1.000 198 V CB -1.590 30.202 31.823 -0.052 0.000 0.637 198 V HN 0.401 nan 8.190 nan 0.000 0.446 199 P HA -0.055 nan 4.420 nan 0.000 0.221 199 P C 1.564 178.792 177.300 -0.120 0.000 1.150 199 P CA 1.886 64.864 63.100 -0.204 0.000 0.800 199 P CB -0.160 31.487 31.700 -0.088 0.000 0.787 200 G N -0.650 108.104 108.800 -0.077 0.000 2.453 200 G HA2 -0.009 3.951 3.960 0.001 0.000 0.215 200 G HA3 -0.009 3.951 3.960 0.001 0.000 0.215 200 G C 1.498 176.363 174.900 -0.058 0.000 1.147 200 G CA 0.339 45.407 45.100 -0.053 0.000 0.802 200 G HN 0.238 nan 8.290 nan 0.000 0.535 201 I N -0.848 119.680 120.570 -0.069 0.000 3.673 201 I HA 0.232 4.402 4.170 0.001 0.000 0.281 201 I C 2.295 178.362 176.117 -0.083 0.000 1.182 201 I CA 0.038 61.299 61.300 -0.065 0.000 1.391 201 I CB 0.141 38.109 38.000 -0.053 0.000 1.383 201 I HN -0.006 nan 8.210 nan 0.000 0.456 202 L N 0.594 121.755 121.223 -0.103 0.000 2.044 202 L HA -0.117 4.223 4.340 0.001 0.000 0.205 202 L C 2.482 179.274 176.870 -0.130 0.000 1.075 202 L CA 1.260 56.030 54.840 -0.117 0.000 0.747 202 L CB -0.470 41.513 42.059 -0.128 0.000 0.903 202 L HN 0.242 nan 8.230 nan 0.000 0.435 203 L N -0.155 120.964 121.223 -0.173 0.000 2.012 203 L HA -0.161 4.179 4.340 0.001 0.000 0.210 203 L C -0.092 176.710 176.870 -0.113 0.000 1.073 203 L CA 1.550 56.282 54.840 -0.179 0.000 0.748 203 L CB -1.689 40.204 42.059 -0.276 0.000 0.891 203 L HN 0.211 nan 8.230 nan 0.000 0.431 204 P HA -0.170 nan 4.420 nan 0.000 0.216 204 P C 1.386 178.655 177.300 -0.052 0.000 1.150 204 P CA 1.731 64.795 63.100 -0.059 0.000 0.837 204 P CB 0.009 31.679 31.700 -0.049 0.000 0.786 205 A N -0.304 122.477 122.820 -0.066 0.000 1.929 205 A HA -0.164 4.157 4.320 0.001 0.000 0.216 205 A C 2.208 179.746 177.584 -0.076 0.000 1.176 205 A CA 1.156 53.151 52.037 -0.070 0.000 0.628 205 A CB -0.832 18.118 19.000 -0.082 0.000 0.816 205 A HN -0.027 nan 8.150 nan 0.000 0.444 206 R N -0.048 120.407 120.500 -0.076 0.000 2.105 206 R HA -0.104 4.237 4.340 0.001 0.000 0.239 206 R C 2.335 178.610 176.300 -0.041 0.000 1.135 206 R CA 1.441 57.502 56.100 -0.064 0.000 0.967 206 R CB -1.116 29.146 30.300 -0.064 0.000 0.861 206 R HN 0.542 nan 8.270 nan 0.000 0.442 207 A N 0.512 123.311 122.820 -0.034 0.000 1.854 207 A HA -0.072 4.248 4.320 0.001 0.000 0.214 207 A C 2.502 180.096 177.584 0.017 0.000 1.192 207 A CA 1.346 53.379 52.037 -0.008 0.000 0.611 207 A CB -0.607 18.387 19.000 -0.010 0.000 0.832 207 A HN 0.082 nan 8.150 nan 0.000 0.442 208 V N 1.558 121.481 119.914 0.015 0.000 2.295 208 V HA -0.274 3.846 4.120 0.001 0.000 0.246 208 V C 2.570 178.725 176.094 0.101 0.000 1.049 208 V CA 2.268 64.607 62.300 0.066 0.000 1.024 208 V CB -0.980 30.875 31.823 0.053 0.000 0.648 208 V HN 0.895 nan 8.190 nan 0.000 0.447 209 E N -0.126 120.039 120.200 -0.058 0.000 2.418 209 E HA -0.173 4.177 4.350 0.001 0.000 0.197 209 E C 1.253 177.814 176.600 -0.065 0.000 1.026 209 E CA 1.188 57.419 56.400 -0.281 0.000 0.862 209 E CB -0.219 29.273 29.700 -0.346 0.000 0.799 209 E HN 0.629 nan 8.360 nan 0.000 0.518 210 N N 0.300 119.029 118.700 0.048 0.000 2.181 210 N HA 0.071 4.812 4.740 0.001 0.000 0.207 210 N C 0.552 176.128 175.510 0.110 0.000 1.182 210 N CA 0.698 53.800 53.050 0.086 0.000 0.893 210 N CB 1.423 39.929 38.487 0.031 0.000 1.032 210 N HN 0.316 nan 8.380 nan 0.000 0.513 211 G N 2.537 111.409 108.800 0.120 0.000 2.314 211 G HA2 -0.244 3.716 3.960 0.001 0.000 0.292 211 G HA3 -0.244 3.716 3.960 0.001 0.000 0.292 211 G C 0.065 174.994 174.900 0.048 0.000 1.059 211 G CA 0.885 46.035 45.100 0.083 0.000 0.982 211 G HN 0.492 nan 8.290 nan 0.000 0.505 212 I N -3.980 116.612 120.570 0.037 0.000 3.239 212 I HA 0.890 5.060 4.170 0.001 0.000 0.314 212 I C -0.073 176.055 176.117 0.017 0.000 1.126 212 I CA -1.276 60.038 61.300 0.024 0.000 0.973 212 I CB 2.135 40.144 38.000 0.016 0.000 1.252 212 I HN -0.034 nan 8.210 nan 0.000 0.463 213 T N 3.465 118.029 114.554 0.016 0.000 2.824 213 T HA 0.726 5.076 4.350 0.001 0.000 0.280 213 T C -0.484 174.221 174.700 0.009 0.000 0.995 213 T CA -0.330 61.778 62.100 0.014 0.000 1.009 213 T CB 1.446 70.327 68.868 0.022 0.000 0.955 213 T HN 0.342 nan 8.240 nan 0.000 0.452 214 L N 2.071 123.298 121.223 0.007 0.000 2.370 214 L HA 0.846 5.186 4.340 0.001 0.000 0.266 214 L C -0.234 176.654 176.870 0.031 0.000 1.002 214 L CA -0.805 54.042 54.840 0.012 0.000 0.818 214 L CB 1.914 43.973 42.059 0.001 0.000 1.325 214 L HN 0.756 nan 8.230 nan 0.000 0.418 215 A N 1.664 124.512 122.820 0.047 0.000 2.371 215 A HA 0.745 5.065 4.320 0.001 0.000 0.311 215 A C -1.980 175.684 177.584 0.133 0.000 1.068 215 A CA -0.420 51.658 52.037 0.068 0.000 0.744 215 A CB 1.091 20.104 19.000 0.022 0.000 1.239 215 A HN 0.595 nan 8.150 nan 0.000 0.435 216 Y N 1.694 121.982 120.300 -0.019 0.000 2.329 216 Y HA 0.583 5.134 4.550 0.001 0.000 0.328 216 Y C -0.285 175.609 175.900 -0.009 0.000 0.992 216 Y CA -0.621 57.473 58.100 -0.010 0.000 1.151 216 Y CB 1.560 40.018 38.460 -0.003 0.000 1.150 216 Y HN 0.940 nan 8.280 nan 0.000 0.450 217 A N 5.565 128.274 122.820 -0.185 0.000 2.291 217 A HA 0.552 4.872 4.320 0.001 0.000 0.311 217 A C -1.094 176.352 177.584 -0.230 0.000 1.224 217 A CA -0.664 51.277 52.037 -0.161 0.000 0.821 217 A CB 0.481 19.402 19.000 -0.132 0.000 1.172 217 A HN 0.719 nan 8.150 nan 0.000 0.494 218 N N 0.874 119.470 118.700 -0.172 0.000 2.443 218 N HA 0.311 5.052 4.740 0.001 0.000 0.293 218 N C -0.024 175.478 175.510 -0.013 0.000 1.159 218 N CA -0.511 52.477 53.050 -0.104 0.000 0.904 218 N CB 0.668 39.125 38.487 -0.051 0.000 1.214 218 N HN 0.717 nan 8.380 nan 0.000 0.513 219 H N -0.569 118.412 119.070 -0.149 0.000 2.801 219 H HA 0.235 4.791 4.556 0.000 0.000 0.377 219 H C 0.005 175.347 175.328 0.023 0.000 1.304 219 H CA 0.147 56.118 56.048 -0.129 0.000 1.451 219 H CB 0.552 29.914 29.762 -0.667 0.000 1.474 219 H HN 0.636 nan 8.280 nan 0.000 0.620 220 C N -0.978 118.449 119.300 0.212 0.000 2.985 220 C HA 0.697 5.158 4.460 0.001 0.000 0.314 220 C C 0.692 175.808 174.990 0.209 0.000 1.215 220 C CA -0.001 59.138 59.018 0.201 0.000 1.414 220 C CB 0.701 28.496 27.740 0.092 0.000 1.842 220 C HN 1.221 nan 8.230 nan 0.000 0.477 221 G N 2.808 111.729 108.800 0.202 0.000 2.697 221 G HA2 0.013 3.973 3.960 0.001 0.000 0.240 221 G HA3 0.013 3.973 3.960 0.001 0.000 0.240 221 G C -3.065 171.978 174.900 0.237 0.000 1.346 221 G CA -0.451 44.747 45.100 0.164 0.000 0.887 221 G HN 0.818 nan 8.290 nan 0.000 0.569 222 P HA 0.396 nan 4.420 nan 0.000 0.268 222 P C -0.245 177.193 177.300 0.230 0.000 1.205 222 P CA 0.683 63.875 63.100 0.154 0.000 0.771 222 P CB 1.087 32.836 31.700 0.082 0.000 0.858 223 E N 1.993 122.367 120.200 0.290 0.000 2.481 223 E HA 0.389 4.739 4.350 0.001 0.000 0.301 223 E C -0.105 176.681 176.600 0.310 0.000 0.948 223 E CA -0.506 56.078 56.400 0.306 0.000 0.804 223 E CB 0.505 30.430 29.700 0.374 0.000 1.265 223 E HN 0.597 nan 8.360 nan 0.000 0.406 224 G N 2.658 111.572 108.800 0.190 0.000 2.341 224 G HA2 -0.175 3.785 3.960 0.001 0.000 0.292 224 G HA3 -0.175 3.785 3.960 0.001 0.000 0.292 224 G C 0.932 175.911 174.900 0.131 0.000 1.021 224 G CA 1.108 46.303 45.100 0.158 0.000 0.905 224 G HN 1.703 nan 8.290 nan 0.000 0.508 225 G N -2.364 106.492 108.800 0.093 0.000 2.195 225 G HA2 -0.193 3.767 3.960 0.001 0.000 0.246 225 G HA3 -0.193 3.767 3.960 0.001 0.000 0.246 225 G C 0.385 175.293 174.900 0.013 0.000 0.984 225 G CA 0.681 45.810 45.100 0.048 0.000 0.633 225 G HN 1.322 nan 8.290 nan 0.000 0.525 226 L N -0.111 121.111 121.223 -0.003 0.000 2.286 226 L HA 0.823 5.164 4.340 0.001 0.000 0.265 226 L C 0.025 176.768 176.870 -0.212 0.000 1.012 226 L CA -1.533 53.198 54.840 -0.182 0.000 0.818 226 L CB 2.247 44.057 42.059 -0.415 0.000 1.337 226 L HN -0.075 nan 8.230 nan 0.000 0.438 227 V N 0.680 120.403 119.914 -0.318 0.000 2.376 227 V HA 0.370 4.490 4.120 0.001 0.000 0.287 227 V C -0.577 175.344 176.094 -0.288 0.000 1.015 227 V CA -0.498 61.692 62.300 -0.183 0.000 0.834 227 V CB 1.074 32.853 31.823 -0.074 0.000 1.001 227 V HN 0.337 nan 8.190 nan 0.000 0.428 228 F N 2.158 122.117 119.950 0.016 0.000 2.399 228 F HA 0.349 4.876 4.527 -0.000 0.000 0.342 228 F C 1.412 177.225 175.800 0.022 0.000 1.106 228 F CA -0.298 57.707 58.000 0.009 0.000 1.196 228 F CB 0.893 39.917 39.000 0.039 0.000 1.163 228 F HN 0.473 nan 8.300 nan 0.000 0.547 229 D N 1.522 122.029 120.400 0.178 0.000 2.269 229 D HA 0.087 4.728 4.640 0.001 0.000 0.208 229 D C 1.745 178.116 176.300 0.119 0.000 0.963 229 D CA 1.187 55.252 54.000 0.109 0.000 0.864 229 D CB -0.331 40.522 40.800 0.089 0.000 0.936 229 D HN 0.755 nan 8.370 nan 0.000 0.505 230 G N 0.645 109.536 108.800 0.152 0.000 2.611 230 G HA2 -0.205 3.756 3.960 0.001 0.000 0.301 230 G HA3 -0.205 3.756 3.960 0.001 0.000 0.301 230 G C 1.041 176.006 174.900 0.109 0.000 1.233 230 G CA 0.739 45.904 45.100 0.108 0.000 0.993 230 G HN 1.067 nan 8.290 nan 0.000 0.553 231 G N -1.819 107.034 108.800 0.089 0.000 2.160 231 G HA2 0.022 3.982 3.960 0.001 0.000 0.251 231 G HA3 0.022 3.982 3.960 0.001 0.000 0.251 231 G C 0.560 175.547 174.900 0.144 0.000 1.008 231 G CA 1.153 46.314 45.100 0.103 0.000 0.724 231 G HN 1.963 nan 8.290 nan 0.000 0.514 232 S N -1.249 114.519 115.700 0.113 0.000 2.558 232 S HA 0.435 4.905 4.470 0.001 0.000 0.291 232 S C 0.355 175.024 174.600 0.115 0.000 1.306 232 S CA 0.601 58.872 58.200 0.118 0.000 1.056 232 S CB 2.104 65.325 63.200 0.036 0.000 0.836 232 S HN 1.509 nan 8.310 nan 0.000 0.504 233 V N 3.648 123.649 119.914 0.145 0.000 3.077 233 V HA 0.524 4.645 4.120 0.001 0.000 0.299 233 V C -1.551 174.591 176.094 0.080 0.000 1.276 233 V CA -0.637 61.718 62.300 0.090 0.000 0.993 233 V CB 2.289 34.153 31.823 0.067 0.000 1.076 233 V HN 0.599 nan 8.190 nan 0.000 0.434 234 V N 5.939 125.879 119.914 0.044 0.000 2.409 234 V HA 0.588 4.708 4.120 0.001 0.000 0.291 234 V C -0.367 175.738 176.094 0.018 0.000 1.020 234 V CA -0.509 61.811 62.300 0.033 0.000 0.848 234 V CB 1.698 33.537 31.823 0.026 0.000 0.990 234 V HN 0.665 nan 8.190 nan 0.000 0.430 235 V N 4.229 124.148 119.914 0.008 0.000 2.459 235 V HA 0.729 4.850 4.120 0.001 0.000 0.295 235 V C 0.838 176.934 176.094 0.003 0.000 1.029 235 V CA -0.212 62.087 62.300 -0.003 0.000 0.874 235 V CB 1.664 33.473 31.823 -0.024 0.000 0.985 235 V HN 0.922 nan 8.190 nan 0.000 0.438 236 G N 4.397 113.201 108.800 0.007 0.000 2.557 236 G HA2 0.456 4.416 3.960 0.001 0.000 0.292 236 G HA3 0.456 4.416 3.960 0.001 0.000 0.292 236 G C -1.677 173.231 174.900 0.013 0.000 1.237 236 G CA -1.114 43.994 45.100 0.012 0.000 0.978 236 G HN 0.563 nan 8.290 nan 0.000 0.498 237 P HA 0.014 nan 4.420 nan 0.000 0.226 237 P C 1.276 178.595 177.300 0.032 0.000 1.153 237 P CA 1.240 64.357 63.100 0.027 0.000 0.777 237 P CB 0.261 31.979 31.700 0.029 0.000 0.794 238 A N -0.601 122.233 122.820 0.023 0.000 2.251 238 A HA 0.466 4.787 4.320 0.001 0.000 0.209 238 A C 1.682 179.277 177.584 0.018 0.000 1.187 238 A CA 0.632 52.683 52.037 0.024 0.000 0.823 238 A CB -1.211 17.799 19.000 0.017 0.000 0.846 238 A HN 0.241 nan 8.150 nan 0.000 0.486 239 G N -1.568 107.238 108.800 0.011 0.000 2.159 239 G HA2 -0.209 3.751 3.960 0.001 0.000 0.256 239 G HA3 -0.209 3.751 3.960 0.001 0.000 0.256 239 G C 0.010 174.906 174.900 -0.006 0.000 0.977 239 G CA 0.321 45.420 45.100 -0.002 0.000 0.652 239 G HN 0.472 nan 8.290 nan 0.000 0.531 240 Q N 0.233 120.032 119.800 -0.001 0.000 2.235 240 Q HA 0.516 4.856 4.340 0.001 0.000 0.256 240 Q C -2.508 173.492 176.000 -0.001 0.000 0.951 240 Q CA -2.071 53.731 55.803 -0.001 0.000 0.890 240 Q CB 1.604 30.343 28.738 0.003 0.000 1.279 240 Q HN 0.213 nan 8.270 nan 0.000 0.444 241 P HA 0.162 nan 4.420 nan 0.000 0.276 241 P C 0.277 177.581 177.300 0.007 0.000 1.235 241 P CA 0.013 63.115 63.100 0.002 0.000 0.772 241 P CB 0.600 32.301 31.700 0.003 0.000 0.871 242 L N 1.366 122.595 121.223 0.010 0.000 2.341 242 L HA 0.299 4.639 4.340 0.001 0.000 0.214 242 L C 1.226 178.104 176.870 0.012 0.000 1.115 242 L CA 0.636 55.483 54.840 0.011 0.000 0.820 242 L CB -0.343 41.725 42.059 0.015 0.000 0.944 242 L HN 0.530 nan 8.230 nan 0.000 0.452 243 G N 0.164 108.972 108.800 0.014 0.000 2.632 243 G HA2 0.522 4.483 3.960 0.001 0.000 0.292 243 G HA3 0.522 4.483 3.960 0.001 0.000 0.292 243 G C -1.816 173.095 174.900 0.019 0.000 1.465 243 G CA -0.375 44.733 45.100 0.014 0.000 0.824 243 G HN 0.049 nan 8.290 nan 0.000 0.509 244 E N 0.074 120.285 120.200 0.019 0.000 2.390 244 E HA 0.592 4.942 4.350 0.001 0.000 0.280 244 E C -1.700 174.914 176.600 0.024 0.000 0.992 244 E CA -0.986 55.430 56.400 0.027 0.000 0.790 244 E CB 1.684 31.399 29.700 0.025 0.000 1.248 244 E HN 0.432 nan 8.360 nan 0.000 0.447 245 L N 1.156 122.398 121.223 0.031 0.000 2.313 245 L HA 0.665 5.005 4.340 0.001 0.000 0.268 245 L C 0.797 177.686 176.870 0.032 0.000 1.010 245 L CA -0.587 54.268 54.840 0.026 0.000 0.814 245 L CB 1.675 43.749 42.059 0.024 0.000 1.304 245 L HN 0.882 nan 8.230 nan 0.000 0.441 246 G N -0.019 108.797 108.800 0.026 0.000 3.137 246 G HA2 0.287 4.247 3.960 0.001 0.000 0.163 246 G HA3 0.287 4.247 3.960 0.001 0.000 0.163 246 G C 0.858 175.778 174.900 0.035 0.000 1.602 246 G CA 0.387 45.504 45.100 0.029 0.000 1.067 246 G HN 0.496 nan 8.290 nan 0.000 0.568 247 V N -2.008 117.924 119.914 0.031 0.000 3.506 247 V HA 0.279 4.400 4.120 0.001 0.000 0.263 247 V C 0.360 176.470 176.094 0.027 0.000 1.203 247 V CA 0.432 62.755 62.300 0.038 0.000 1.133 247 V CB -0.312 31.533 31.823 0.036 0.000 0.802 247 V HN 0.253 nan 8.190 nan 0.000 0.459 248 E N 2.516 122.723 120.200 0.013 0.000 2.319 248 E HA 0.389 4.739 4.350 0.001 0.000 0.268 248 E C -2.495 174.092 176.600 -0.022 0.000 1.050 248 E CA -2.301 54.095 56.400 -0.006 0.000 0.878 248 E CB 0.451 30.147 29.700 -0.006 0.000 1.066 248 E HN 0.309 nan 8.360 nan 0.000 0.406 249 P HA 0.213 nan 4.420 nan 0.000 0.269 249 P C -0.224 177.060 177.300 -0.027 0.000 1.215 249 P CA -0.042 63.001 63.100 -0.095 0.000 0.780 249 P CB 0.733 32.269 31.700 -0.273 0.000 0.898 250 G N 0.533 109.335 108.800 0.003 0.000 2.523 250 G HA2 0.446 4.406 3.960 0.001 0.000 0.291 250 G HA3 0.446 4.406 3.960 0.001 0.000 0.291 250 G C -2.404 172.499 174.900 0.005 0.000 1.450 250 G CA -0.559 44.546 45.100 0.010 0.000 0.790 250 G HN 0.530 nan 8.290 nan 0.000 0.496 251 L N 0.832 122.054 121.223 -0.002 0.000 2.345 251 L HA 0.733 5.073 4.340 0.001 0.000 0.274 251 L C -0.815 176.047 176.870 -0.012 0.000 0.999 251 L CA -0.894 53.935 54.840 -0.017 0.000 0.849 251 L CB 1.293 43.341 42.059 -0.019 0.000 1.220 251 L HN 0.581 nan 8.230 nan 0.000 0.422 252 L N 6.198 127.413 121.223 -0.014 0.000 2.290 252 L HA 0.633 4.973 4.340 0.001 0.000 0.284 252 L C -0.974 175.892 176.870 -0.006 0.000 1.078 252 L CA 0.145 54.982 54.840 -0.005 0.000 0.815 252 L CB 1.306 43.366 42.059 0.001 0.000 1.162 252 L HN 0.406 nan 8.230 nan 0.000 0.435 253 V N 5.968 125.882 119.914 -0.001 0.000 2.487 253 V HA 0.626 4.747 4.120 0.001 0.000 0.298 253 V C -0.659 175.439 176.094 0.006 0.000 1.028 253 V CA -0.581 61.720 62.300 0.002 0.000 0.860 253 V CB 1.962 33.785 31.823 0.000 0.000 0.991 253 V HN 0.543 nan 8.190 nan 0.000 0.427 254 V N 3.451 123.372 119.914 0.012 0.000 2.686 254 V HA 0.462 4.582 4.120 0.001 0.000 0.306 254 V C -0.947 175.159 176.094 0.020 0.000 1.065 254 V CA -0.820 61.489 62.300 0.015 0.000 0.894 254 V CB 2.315 34.148 31.823 0.017 0.000 1.004 254 V HN 0.800 nan 8.190 nan 0.000 0.424 255 D N 4.273 124.682 120.400 0.015 0.000 2.264 255 D HA 0.468 5.109 4.640 0.001 0.000 0.250 255 D C -0.377 175.938 176.300 0.024 0.000 1.113 255 D CA -0.026 53.984 54.000 0.016 0.000 0.871 255 D CB 2.042 42.843 40.800 0.001 0.000 1.167 255 D HN 0.316 nan 8.370 nan 0.000 0.447 256 L N 4.317 125.563 121.223 0.038 0.000 2.289 256 L HA 0.336 4.677 4.340 0.001 0.000 0.285 256 L C -2.013 174.885 176.870 0.046 0.000 1.049 256 L CA -1.773 53.094 54.840 0.044 0.000 0.804 256 L CB 1.279 43.374 42.059 0.060 0.000 1.195 256 L HN 0.083 nan 8.230 nan 0.000 0.428 257 P HA 0.123 nan 4.420 nan 0.000 0.274 257 P C -0.769 176.567 177.300 0.060 0.000 1.237 257 P CA -0.517 62.611 63.100 0.045 0.000 0.793 257 P CB 0.727 32.446 31.700 0.032 0.000 0.977 270 Y N 0.846 121.156 120.300 0.016 0.000 2.207 270 Y HA -0.049 4.501 4.550 -0.000 0.000 0.287 270 Y C 2.263 178.179 175.900 0.027 0.000 1.156 270 Y CA 1.024 59.139 58.100 0.025 0.000 1.182 270 Y CB -0.197 38.277 38.460 0.023 0.000 0.979 270 Y HN 0.393 nan 8.280 nan 0.000 0.521 271 L N -0.583 120.742 121.223 0.170 0.000 2.156 271 L HA -0.204 4.137 4.340 0.001 0.000 0.208 271 L C 2.531 179.440 176.870 0.065 0.000 1.095 271 L CA 1.329 56.233 54.840 0.107 0.000 0.770 271 L CB -0.378 41.725 42.059 0.073 0.000 0.914 271 L HN 0.254 nan 8.230 nan 0.000 0.439 272 Q N -0.171 119.656 119.800 0.044 0.000 2.096 272 Q HA -0.179 4.162 4.340 0.001 0.000 0.197 272 Q C 1.537 177.550 176.000 0.022 0.000 0.964 272 Q CA 1.359 57.174 55.803 0.020 0.000 0.838 272 Q CB 0.270 29.010 28.738 0.003 0.000 0.906 272 Q HN 0.374 nan 8.270 nan 0.000 0.444 273 D N 0.848 121.273 120.400 0.042 0.000 2.183 273 D HA -0.097 4.544 4.640 0.001 0.000 0.203 273 D C 0.182 176.517 176.300 0.059 0.000 0.969 273 D CA 0.552 54.579 54.000 0.046 0.000 0.842 273 D CB -0.248 40.590 40.800 0.062 0.000 0.957 273 D HN 0.354 nan 8.370 nan 0.000 0.484 274 R N 1.393 121.954 120.500 0.101 0.000 2.537 274 R HA 0.059 4.400 4.340 0.001 0.000 0.281 274 R C -0.227 176.013 176.300 -0.100 0.000 0.988 274 R CA 0.184 56.359 56.100 0.126 0.000 1.077 274 R CB 0.169 30.599 30.300 0.216 0.000 0.932 274 R HN -0.080 nan 8.270 nan 0.000 0.409 275 R N 3.020 123.305 120.500 -0.358 0.000 3.701 275 R HA 0.069 4.410 4.340 0.001 0.000 0.210 275 R C 0.894 176.704 176.300 -0.817 0.000 1.598 275 R CA 0.308 56.097 56.100 -0.519 0.000 1.427 275 R CB 0.641 30.696 30.300 -0.408 0.000 1.339 275 R HN 0.832 nan 8.270 nan 0.000 0.720 276 A N 1.612 124.170 122.820 -0.437 0.000 1.972 276 A HA -0.167 4.154 4.320 0.001 0.000 0.219 276 A C 1.706 179.122 177.584 -0.281 0.000 1.169 276 A CA 1.129 52.997 52.037 -0.282 0.000 0.635 276 A CB 0.064 19.004 19.000 -0.100 0.000 0.810 276 A HN 0.393 nan 8.150 nan 0.000 0.446 277 E N -0.012 120.018 120.200 -0.285 0.000 2.152 277 E HA -0.062 4.288 4.350 0.001 0.000 0.192 277 E C 1.978 178.367 176.600 -0.351 0.000 0.983 277 E CA 0.694 56.950 56.400 -0.240 0.000 0.818 277 E CB -0.333 29.262 29.700 -0.175 0.000 0.758 277 E HN 0.700 nan 8.360 nan 0.000 0.467 278 L N -0.401 120.500 121.223 -0.536 0.000 2.068 278 L HA -0.083 4.257 4.340 0.001 0.000 0.204 278 L C 2.351 178.563 176.870 -1.097 0.000 1.076 278 L CA 0.893 55.175 54.840 -0.929 0.000 0.753 278 L CB -0.576 40.818 42.059 -1.108 0.000 0.910 278 L HN 0.228 nan 8.230 nan 0.000 0.439 279 H N 0.350 119.019 119.070 -0.669 0.000 2.353 279 H HA -0.218 4.338 4.556 0.001 0.000 0.298 279 H C 2.352 177.553 175.328 -0.212 0.000 1.103 279 H CA 1.534 57.384 56.048 -0.330 0.000 1.293 279 H CB -0.078 29.614 29.762 -0.116 0.000 1.372 279 H HN 0.361 nan 8.280 nan 0.000 0.501 280 R N 0.838 121.283 120.500 -0.092 0.000 2.189 280 R HA -0.044 4.296 4.340 0.001 0.000 0.223 280 R C 1.144 177.418 176.300 -0.043 0.000 1.092 280 R CA 1.408 57.484 56.100 -0.041 0.000 0.989 280 R CB -0.055 30.215 30.300 -0.050 0.000 0.876 280 R HN 0.259 nan 8.270 nan 0.000 0.457 281 N N -0.421 118.192 118.700 -0.146 0.000 2.412 281 N HA -0.045 4.696 4.740 0.001 0.000 0.184 281 N C 0.047 175.690 175.510 0.222 0.000 1.101 281 N CA 0.618 53.651 53.050 -0.029 0.000 0.881 281 N CB 0.149 38.581 38.487 -0.092 0.000 0.969 281 N HN 0.395 nan 8.380 nan 0.000 0.459 282 W N 0.745 122.078 121.300 0.055 0.000 3.008 282 W HA 0.390 5.050 4.660 0.000 0.000 0.355 282 W C 0.598 177.137 176.519 0.032 0.000 1.095 282 W CA -0.649 56.723 57.345 0.046 0.000 1.738 282 W CB -0.485 29.012 29.460 0.063 0.000 1.091 282 W HN -0.127 nan 8.180 nan 0.000 0.574 283 L N 0.000 121.362 121.223 0.231 0.000 2.949 283 L HA 0.000 4.340 4.340 0.001 0.000 0.249 283 L CA 0.000 54.925 54.840 0.142 0.000 0.813 283 L CB 0.000 42.118 42.059 0.098 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502