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 1q52_1_J DATA FIRST_RESID 18 DATA SEQUENCE NPFDAKAWRL VDGFDDLTDI TYHRHVDDAT VRVAFNRPEV RNAFRPHTVD DATA SEQUENCE ELYRVLDHAR MSPDVGVVLL TGNGPSPKDG GWAFCSGGDX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXHIL EVQRLIRFMP KVVICLVNGW AAGGGHSLHV DATA SEQUENCE VCDLTLASRE YARFKQTDAD VGSFDGGYGS AYLARQVGQK FAREIFFLGR DATA SEQUENCE TYTAEQMHQM GAVNAVAEHA ELETVGLQWA AEINAKSPQA QRMLKFAFNL DATA SEQUENCE LDDGLVGQQL FAGEATRLAY MTDEAVEGRD AFLQKRPPDW SPFPRYF 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.569 175.510 0.098 0.000 1.280 18 N CA 0.000 53.218 53.050 0.281 0.000 0.885 18 N CB 0.000 38.699 38.487 0.353 0.000 1.341 19 P HA 0.025 nan 4.420 nan 0.000 0.220 19 P C 0.278 177.636 177.300 0.097 0.000 1.148 19 P CA 0.660 63.706 63.100 -0.090 0.000 0.803 19 P CB 0.036 31.585 31.700 -0.251 0.000 0.782 20 F N 1.574 121.542 119.950 0.031 0.000 2.472 20 F HA 0.220 4.747 4.527 0.000 0.000 0.364 20 F C 0.210 176.070 175.800 0.101 0.000 1.090 20 F CA -1.051 56.984 58.000 0.058 0.000 1.188 20 F CB 0.089 39.097 39.000 0.014 0.000 1.105 20 F HN -0.250 nan 8.300 nan 0.000 0.536 21 D N 5.404 125.507 120.400 -0.495 0.000 2.472 21 D HA 0.361 5.001 4.640 -0.000 0.000 0.234 21 D C 0.715 176.558 176.300 -0.761 0.000 1.088 21 D CA -0.048 53.684 54.000 -0.446 0.000 0.882 21 D CB 1.260 41.950 40.800 -0.183 0.000 1.037 21 D HN 0.636 nan 8.370 nan 0.000 0.520 22 A N 4.202 126.554 122.820 -0.779 0.000 1.978 22 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 22 A C 1.831 179.267 177.584 -0.246 0.000 1.170 22 A CA 1.283 52.980 52.037 -0.567 0.000 0.636 22 A CB -0.243 18.718 19.000 -0.066 0.000 0.810 22 A HN 0.575 nan 8.150 nan 0.000 0.448 23 K N -0.070 120.199 120.400 -0.218 0.000 2.362 23 K HA 0.086 4.406 4.320 -0.000 0.000 0.200 23 K C 1.775 178.215 176.600 -0.266 0.000 1.046 23 K CA 0.914 57.097 56.287 -0.173 0.000 0.952 23 K CB -0.205 32.211 32.500 -0.140 0.000 0.753 23 K HN 0.432 nan 8.250 nan 0.000 0.466 24 A N -0.028 122.557 122.820 -0.392 0.000 2.178 24 A HA 0.044 4.364 4.320 -0.000 0.000 0.211 24 A C -0.237 176.771 177.584 -0.961 0.000 1.157 24 A CA 0.079 51.679 52.037 -0.727 0.000 0.780 24 A CB -0.100 18.441 19.000 -0.764 0.000 0.828 24 A HN 0.275 nan 8.150 nan 0.000 0.476 25 W N -0.348 120.808 121.300 -0.240 0.000 2.761 25 W HA 0.672 5.332 4.660 -0.001 0.000 0.340 25 W C -0.089 176.463 176.519 0.056 0.000 1.072 25 W CA -0.800 56.501 57.345 -0.073 0.000 1.215 25 W CB 1.172 30.606 29.460 -0.044 0.000 1.420 25 W HN -0.153 nan 8.180 nan 0.000 0.519 26 R N 2.270 123.006 120.500 0.392 0.000 2.670 26 R HA 0.505 4.845 4.340 -0.000 0.000 0.289 26 R C -0.707 175.762 176.300 0.281 0.000 0.965 26 R CA -1.332 54.939 56.100 0.285 0.000 0.899 26 R CB 1.518 31.890 30.300 0.119 0.000 1.173 26 R HN 0.548 nan 8.270 nan 0.000 0.456 27 L N 1.791 123.107 121.223 0.155 0.000 2.490 27 L HA 0.084 4.424 4.340 -0.000 0.000 0.274 27 L C 0.343 177.150 176.870 -0.106 0.000 1.201 27 L CA -0.182 54.606 54.840 -0.088 0.000 0.869 27 L CB 0.359 42.369 42.059 -0.082 0.000 1.123 27 L HN 0.151 nan 8.230 nan 0.000 0.484 28 V N 2.766 122.518 119.914 -0.269 0.000 2.555 28 V HA 0.031 4.151 4.120 -0.000 0.000 0.286 28 V C 0.125 176.191 176.094 -0.047 0.000 1.044 28 V CA -0.609 61.524 62.300 -0.278 0.000 1.026 28 V CB 1.049 32.368 31.823 -0.840 0.000 0.981 28 V HN 0.624 nan 8.190 nan 0.000 0.480 29 D N 3.489 123.895 120.400 0.010 0.000 2.414 29 D HA 0.404 5.044 4.640 -0.000 0.000 0.242 29 D C 1.116 177.453 176.300 0.062 0.000 1.129 29 D CA 1.327 55.351 54.000 0.039 0.000 0.885 29 D CB 1.284 42.101 40.800 0.029 0.000 1.198 29 D HN 0.932 nan 8.370 nan 0.000 0.437 30 G N 0.856 109.641 108.800 -0.026 0.000 2.179 30 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 30 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 30 G C 0.382 174.986 174.900 -0.494 0.000 0.990 30 G CA -0.453 44.504 45.100 -0.238 0.000 0.646 30 G HN 0.406 nan 8.290 nan 0.000 0.517 31 F N 1.500 121.416 119.950 -0.056 0.000 2.805 31 F HA 0.300 4.828 4.527 0.000 0.000 0.317 31 F C 1.213 176.996 175.800 -0.029 0.000 1.146 31 F CA -0.339 57.641 58.000 -0.032 0.000 1.265 31 F CB 0.724 39.721 39.000 -0.006 0.000 0.992 31 F HN -0.018 nan 8.300 nan 0.000 0.511 32 D N 0.405 120.835 120.400 0.050 0.000 2.309 32 D HA -0.159 4.481 4.640 -0.000 0.000 0.212 32 D C 1.475 177.801 176.300 0.042 0.000 0.968 32 D CA 1.182 55.205 54.000 0.038 0.000 0.882 32 D CB -0.139 40.669 40.800 0.012 0.000 0.918 32 D HN 0.448 nan 8.370 nan 0.000 0.503 33 D N 0.108 120.534 120.400 0.043 0.000 2.328 33 D HA -0.052 4.588 4.640 -0.000 0.000 0.221 33 D C 0.739 177.099 176.300 0.099 0.000 1.072 33 D CA -0.212 53.822 54.000 0.056 0.000 0.850 33 D CB -0.366 40.456 40.800 0.037 0.000 0.922 33 D HN 0.159 nan 8.370 nan 0.000 0.516 34 L N 1.355 122.647 121.223 0.115 0.000 2.455 34 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 34 L C 1.758 178.680 176.870 0.088 0.000 1.174 34 L CA 0.334 55.238 54.840 0.107 0.000 0.869 34 L CB 1.044 43.156 42.059 0.087 0.000 1.130 34 L HN 0.098 nan 8.230 nan 0.000 0.474 35 T N -3.337 111.291 114.554 0.123 0.000 3.026 35 T HA 0.072 4.422 4.350 -0.000 0.000 0.245 35 T C 0.885 175.630 174.700 0.073 0.000 1.004 35 T CA -0.027 62.138 62.100 0.109 0.000 1.069 35 T CB 0.232 69.195 68.868 0.158 0.000 1.005 35 T HN 0.444 nan 8.240 nan 0.000 0.472 36 D N 0.524 120.958 120.400 0.057 0.000 2.379 36 D HA 0.364 5.004 4.640 -0.000 0.000 0.208 36 D C -0.064 176.231 176.300 -0.007 0.000 1.065 36 D CA 0.078 54.104 54.000 0.045 0.000 0.848 36 D CB 0.618 41.447 40.800 0.048 0.000 0.949 36 D HN 0.366 nan 8.370 nan 0.000 0.509 37 I N 0.558 121.085 120.570 -0.072 0.000 2.802 37 I HA 0.207 4.377 4.170 -0.000 0.000 0.298 37 I C -0.013 176.025 176.117 -0.132 0.000 1.176 37 I CA -0.657 60.546 61.300 -0.162 0.000 1.025 37 I CB 1.986 39.832 38.000 -0.256 0.000 1.243 37 I HN -0.213 nan 8.210 nan 0.000 0.424 38 T N 1.748 116.211 114.554 -0.151 0.000 2.918 38 T HA 0.649 4.999 4.350 -0.000 0.000 0.286 38 T C -1.177 173.451 174.700 -0.121 0.000 1.026 38 T CA -0.645 61.375 62.100 -0.133 0.000 1.031 38 T CB 2.367 71.180 68.868 -0.091 0.000 1.046 38 T HN 0.402 nan 8.240 nan 0.000 0.479 39 Y N 1.835 121.905 120.300 -0.384 0.000 2.315 39 Y HA 0.494 5.044 4.550 -0.000 0.000 0.324 39 Y C -1.502 174.145 175.900 -0.422 0.000 1.062 39 Y CA -1.574 56.294 58.100 -0.388 0.000 1.159 39 Y CB 0.719 38.857 38.460 -0.537 0.000 1.145 39 Y HN 0.968 nan 8.280 nan 0.000 0.442 40 H N 2.897 121.928 119.070 -0.065 0.000 2.679 40 H HA 0.737 5.294 4.556 0.000 0.000 0.367 40 H C -0.874 174.521 175.328 0.111 0.000 1.162 40 H CA -1.030 55.004 56.048 -0.024 0.000 1.181 40 H CB 1.756 31.566 29.762 0.079 0.000 1.693 40 H HN 0.510 nan 8.280 nan 0.000 0.538 41 R N 0.766 121.472 120.500 0.343 0.000 2.589 41 R HA 0.239 4.579 4.340 -0.000 0.000 0.293 41 R C -0.880 175.717 176.300 0.495 0.000 0.963 41 R CA -0.630 55.700 56.100 0.383 0.000 0.905 41 R CB 0.622 30.996 30.300 0.123 0.000 1.144 41 R HN 0.744 nan 8.270 nan 0.000 0.459 42 H N 3.747 122.938 119.070 0.201 0.000 2.815 42 H HA 0.019 4.575 4.556 -0.000 0.000 0.350 42 H C 1.066 176.283 175.328 -0.185 0.000 1.080 42 H CA 0.872 56.705 56.048 -0.358 0.000 1.433 42 H CB 1.292 30.740 29.762 -0.523 0.000 1.432 42 H HN 0.571 nan 8.280 nan 0.000 0.592 43 V N 1.717 121.176 119.914 -0.757 0.000 2.407 43 V HA -0.167 3.952 4.120 -0.000 0.000 0.248 43 V C 1.003 177.008 176.094 -0.148 0.000 1.055 43 V CA 2.017 64.097 62.300 -0.367 0.000 1.049 43 V CB -0.061 31.523 31.823 -0.398 0.000 0.662 43 V HN 0.677 nan 8.190 nan 0.000 0.455 44 D N -0.918 119.483 120.400 0.002 0.000 2.514 44 D HA 0.147 4.787 4.640 -0.000 0.000 0.249 44 D C 0.163 176.553 176.300 0.150 0.000 1.036 44 D CA 0.306 54.376 54.000 0.116 0.000 0.911 44 D CB 0.209 41.066 40.800 0.095 0.000 1.145 44 D HN 0.478 nan 8.370 nan 0.000 0.495 45 D N 0.477 121.034 120.400 0.262 0.000 2.294 45 D HA 0.388 5.028 4.640 -0.000 0.000 0.250 45 D C 0.198 176.515 176.300 0.029 0.000 1.058 45 D CA -0.461 53.524 54.000 -0.026 0.000 0.950 45 D CB 1.337 41.913 40.800 -0.373 0.000 1.158 45 D HN -0.120 nan 8.370 nan 0.000 0.453 46 A N 1.110 123.938 122.820 0.012 0.000 2.958 46 A HA 0.329 4.649 4.320 -0.000 0.000 0.247 46 A C -0.037 177.590 177.584 0.071 0.000 1.679 46 A CA 0.066 52.130 52.037 0.045 0.000 1.345 46 A CB -0.737 18.280 19.000 0.028 0.000 1.013 46 A HN 0.330 nan 8.150 nan 0.000 0.641 47 T N -0.005 114.617 114.554 0.115 0.000 2.916 47 T HA 0.552 4.902 4.350 -0.000 0.000 0.298 47 T C -0.262 174.661 174.700 0.372 0.000 1.031 47 T CA -0.346 61.870 62.100 0.193 0.000 0.993 47 T CB 1.727 70.675 68.868 0.134 0.000 1.045 47 T HN 0.693 nan 8.240 nan 0.000 0.454 48 V N 0.748 120.879 119.914 0.362 0.000 2.919 48 V HA 0.804 4.924 4.120 -0.000 0.000 0.316 48 V C -0.453 175.801 176.094 0.267 0.000 1.077 48 V CA -1.370 61.178 62.300 0.413 0.000 0.977 48 V CB 1.976 34.015 31.823 0.361 0.000 1.039 48 V HN 0.869 nan 8.190 nan 0.000 0.441 49 R N 1.610 122.122 120.500 0.020 0.000 2.393 49 R HA 0.773 5.113 4.340 -0.000 0.000 0.315 49 R C -1.958 174.284 176.300 -0.097 0.000 0.952 49 R CA -0.430 55.499 56.100 -0.286 0.000 0.842 49 R CB 1.890 31.526 30.300 -1.107 0.000 1.163 49 R HN 0.755 nan 8.270 nan 0.000 0.450 50 V N 3.552 123.396 119.914 -0.117 0.000 2.444 50 V HA 0.753 4.872 4.120 -0.000 0.000 0.294 50 V C -0.603 175.362 176.094 -0.215 0.000 1.022 50 V CA -0.618 61.570 62.300 -0.186 0.000 0.850 50 V CB 1.507 33.166 31.823 -0.273 0.000 0.992 50 V HN 0.929 nan 8.190 nan 0.000 0.426 51 A N 4.220 126.888 122.820 -0.252 0.000 2.449 51 A HA 0.861 5.181 4.320 -0.000 0.000 0.302 51 A C -0.934 176.481 177.584 -0.282 0.000 1.048 51 A CA -0.563 51.352 52.037 -0.204 0.000 0.708 51 A CB 0.976 19.910 19.000 -0.110 0.000 1.274 51 A HN 0.589 nan 8.150 nan 0.000 0.410 52 F N 1.459 121.372 119.950 -0.062 0.000 2.572 52 F HA 0.168 4.694 4.527 -0.000 0.000 0.370 52 F C 1.283 177.042 175.800 -0.068 0.000 1.103 52 F CA 0.916 58.866 58.000 -0.084 0.000 1.286 52 F CB 0.739 39.663 39.000 -0.126 0.000 1.105 52 F HN 0.689 nan 8.300 nan 0.000 0.583 53 N N 2.705 121.468 118.700 0.104 0.000 2.553 53 N HA 0.232 4.972 4.740 -0.000 0.000 0.298 53 N C -0.921 174.612 175.510 0.039 0.000 1.596 53 N CA -0.318 52.752 53.050 0.034 0.000 0.910 53 N CB 0.150 38.627 38.487 -0.017 0.000 1.336 53 N HN 0.459 nan 8.380 nan 0.000 0.497 54 R N 0.251 120.784 120.500 0.054 0.000 2.782 54 R HA 0.280 4.620 4.340 -0.000 0.000 0.293 54 R C -1.901 174.385 176.300 -0.022 0.000 1.333 54 R CA -1.239 54.870 56.100 0.015 0.000 1.479 54 R CB 1.004 31.318 30.300 0.023 0.000 1.306 54 R HN 0.155 nan 8.270 nan 0.000 0.654 55 P HA -0.172 nan 4.420 nan 0.000 0.220 55 P C 0.279 177.526 177.300 -0.088 0.000 1.148 55 P CA 1.291 64.352 63.100 -0.066 0.000 0.803 55 P CB 0.439 32.082 31.700 -0.095 0.000 0.782 56 E N -0.109 120.045 120.200 -0.076 0.000 2.265 56 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 56 E C 1.299 177.848 176.600 -0.084 0.000 0.996 56 E CA 0.680 57.032 56.400 -0.080 0.000 0.832 56 E CB -1.228 28.435 29.700 -0.062 0.000 0.756 56 E HN 0.169 nan 8.360 nan 0.000 0.491 57 V N 1.203 121.068 119.914 -0.083 0.000 2.940 57 V HA 0.245 4.365 4.120 -0.000 0.000 0.366 57 V C 0.089 176.105 176.094 -0.130 0.000 1.353 57 V CA -0.386 61.852 62.300 -0.103 0.000 1.232 57 V CB -0.882 30.885 31.823 -0.092 0.000 1.278 57 V HN 0.220 nan 8.190 nan 0.000 0.546 58 R N 1.159 121.588 120.500 -0.118 0.000 3.656 58 R HA -0.184 4.156 4.340 -0.000 0.000 0.297 58 R C 0.301 176.516 176.300 -0.142 0.000 1.166 58 R CA 0.651 56.679 56.100 -0.120 0.000 0.799 58 R CB -1.855 28.340 30.300 -0.173 0.000 1.285 58 R HN 0.634 nan 8.270 nan 0.000 0.477 59 N N -1.944 116.681 118.700 -0.125 0.000 2.721 59 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 59 N C 0.052 175.361 175.510 -0.335 0.000 1.072 59 N CA 1.432 54.381 53.050 -0.169 0.000 0.710 59 N CB -0.818 37.579 38.487 -0.149 0.000 0.993 59 N HN 0.638 nan 8.380 nan 0.000 0.547 60 A N 0.205 122.859 122.820 -0.276 0.000 2.407 60 A HA 0.495 4.815 4.320 -0.000 0.000 0.248 60 A C 0.337 177.777 177.584 -0.239 0.000 1.082 60 A CA -0.307 51.508 52.037 -0.370 0.000 0.785 60 A CB 0.083 18.890 19.000 -0.322 0.000 1.020 60 A HN 0.301 nan 8.150 nan 0.000 0.489 61 F N 0.619 120.458 119.950 -0.185 0.000 2.427 61 F HA 0.698 5.225 4.527 -0.000 0.000 0.346 61 F C 0.454 176.236 175.800 -0.031 0.000 1.120 61 F CA -1.193 56.763 58.000 -0.073 0.000 1.033 61 F CB 0.871 39.857 39.000 -0.023 0.000 1.126 61 F HN 0.755 nan 8.300 nan 0.000 0.462 62 R N 2.834 123.460 120.500 0.209 0.000 2.608 62 R HA 0.600 4.940 4.340 -0.000 0.000 0.255 62 R C -2.395 174.035 176.300 0.217 0.000 1.086 62 R CA -1.706 54.494 56.100 0.167 0.000 1.125 62 R CB -0.016 30.349 30.300 0.109 0.000 1.193 62 R HN 0.273 nan 8.270 nan 0.000 0.553 63 P HA -0.209 nan 4.420 nan 0.000 0.216 63 P C 0.850 178.254 177.300 0.174 0.000 1.150 63 P CA 1.523 64.729 63.100 0.176 0.000 0.843 63 P CB -0.103 31.686 31.700 0.149 0.000 0.787 64 H N -0.777 118.346 119.070 0.089 0.000 2.387 64 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 64 H C 1.515 176.882 175.328 0.065 0.000 1.090 64 H CA 2.178 58.269 56.048 0.072 0.000 1.332 64 H CB -0.856 28.939 29.762 0.055 0.000 1.386 64 H HN -0.043 nan 8.280 nan 0.000 0.516 65 T N -0.228 114.307 114.554 -0.032 0.000 2.746 65 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 65 T C 2.245 176.881 174.700 -0.106 0.000 1.039 65 T CA 1.463 63.531 62.100 -0.053 0.000 1.142 65 T CB -0.502 68.471 68.868 0.175 0.000 0.866 65 T HN 0.168 nan 8.240 nan 0.000 0.444 66 V N 2.248 122.103 119.914 -0.099 0.000 2.358 66 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 66 V C 2.367 178.252 176.094 -0.349 0.000 1.047 66 V CA 1.628 63.749 62.300 -0.299 0.000 1.035 66 V CB -0.646 30.953 31.823 -0.373 0.000 0.658 66 V HN 0.413 nan 8.190 nan 0.000 0.452 67 D N 0.191 120.494 120.400 -0.161 0.000 2.116 67 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 67 D C 2.191 178.462 176.300 -0.048 0.000 0.998 67 D CA 1.572 55.569 54.000 -0.004 0.000 0.836 67 D CB -0.213 40.644 40.800 0.096 0.000 0.951 67 D HN 0.560 nan 8.370 nan 0.000 0.449 68 E N -0.154 119.935 120.200 -0.184 0.000 2.072 68 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 68 E C 2.114 178.612 176.600 -0.170 0.000 0.985 68 E CA 0.218 56.520 56.400 -0.164 0.000 0.801 68 E CB -0.078 29.462 29.700 -0.267 0.000 0.750 68 E HN 0.095 nan 8.360 nan 0.000 0.452 69 L N 0.262 121.348 121.223 -0.227 0.000 2.093 69 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 69 L C 2.109 178.833 176.870 -0.244 0.000 1.085 69 L CA 1.632 56.288 54.840 -0.307 0.000 0.755 69 L CB -0.600 41.257 42.059 -0.336 0.000 0.904 69 L HN 0.120 nan 8.230 nan 0.000 0.435 70 Y N 0.085 120.229 120.300 -0.260 0.000 2.163 70 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 70 Y C 2.847 178.687 175.900 -0.099 0.000 1.136 70 Y CA 1.917 59.912 58.100 -0.176 0.000 1.147 70 Y CB -0.083 38.295 38.460 -0.135 0.000 0.987 70 Y HN 0.102 nan 8.280 nan 0.000 0.509 71 R N -0.593 120.006 120.500 0.165 0.000 2.083 71 R HA -0.188 4.151 4.340 -0.000 0.000 0.237 71 R C 2.199 178.521 176.300 0.036 0.000 1.137 71 R CA 1.981 58.191 56.100 0.184 0.000 0.951 71 R CB -0.728 29.710 30.300 0.229 0.000 0.851 71 R HN 0.275 nan 8.270 nan 0.000 0.434 72 V N 0.975 120.760 119.914 -0.214 0.000 2.261 72 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 72 V C 2.248 177.966 176.094 -0.626 0.000 1.047 72 V CA 1.837 63.715 62.300 -0.702 0.000 1.015 72 V CB -0.387 30.874 31.823 -0.937 0.000 0.642 72 V HN 0.328 nan 8.190 nan 0.000 0.446 73 L N -0.183 120.755 121.223 -0.475 0.000 2.083 73 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 73 L C 2.343 179.045 176.870 -0.280 0.000 1.083 73 L CA 1.839 56.453 54.840 -0.375 0.000 0.752 73 L CB -0.595 41.239 42.059 -0.375 0.000 0.899 73 L HN 0.397 nan 8.230 nan 0.000 0.433 74 D N -0.943 119.277 120.400 -0.301 0.000 2.144 74 D HA -0.252 4.388 4.640 -0.000 0.000 0.199 74 D C 2.175 178.469 176.300 -0.010 0.000 0.984 74 D CA 1.049 54.938 54.000 -0.184 0.000 0.834 74 D CB 0.012 40.721 40.800 -0.152 0.000 0.955 74 D HN 0.281 nan 8.370 nan 0.000 0.465 75 H N 0.026 119.092 119.070 -0.007 0.000 2.321 75 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 75 H C 1.816 177.210 175.328 0.109 0.000 1.087 75 H CA 1.780 57.907 56.048 0.131 0.000 1.319 75 H CB -0.146 29.822 29.762 0.344 0.000 1.379 75 H HN 0.179 nan 8.280 nan 0.000 0.501 76 A N 1.767 124.671 122.820 0.140 0.000 1.908 76 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 76 A C 2.625 180.214 177.584 0.008 0.000 1.181 76 A CA 1.702 53.813 52.037 0.123 0.000 0.627 76 A CB -0.785 18.245 19.000 0.050 0.000 0.818 76 A HN 0.512 nan 8.150 nan 0.000 0.445 77 R N -0.781 119.699 120.500 -0.035 0.000 2.105 77 R HA -0.081 4.259 4.340 -0.000 0.000 0.239 77 R C 1.665 177.950 176.300 -0.025 0.000 1.135 77 R CA 1.944 58.028 56.100 -0.027 0.000 0.967 77 R CB -0.268 30.010 30.300 -0.037 0.000 0.861 77 R HN 0.542 nan 8.270 nan 0.000 0.442 78 M N 0.582 120.147 119.600 -0.058 0.000 2.561 78 M HA 0.082 4.562 4.480 -0.000 0.000 0.238 78 M C -0.210 176.027 176.300 -0.104 0.000 1.131 78 M CA 0.119 55.378 55.300 -0.069 0.000 1.046 78 M CB 0.858 33.417 32.600 -0.069 0.000 1.532 78 M HN -0.059 nan 8.290 nan 0.000 0.497 79 S N 1.792 117.424 115.700 -0.112 0.000 2.399 79 S HA 0.208 4.678 4.470 -0.000 0.000 0.301 79 S C -1.904 172.686 174.600 -0.017 0.000 1.093 79 S CA -1.069 57.082 58.200 -0.081 0.000 1.077 79 S CB 0.577 63.750 63.200 -0.045 0.000 0.980 79 S HN 0.085 nan 8.310 nan 0.000 0.494 80 P HA -0.015 nan 4.420 nan 0.000 0.237 80 P C 0.541 177.847 177.300 0.010 0.000 1.178 80 P CA 0.574 63.673 63.100 -0.001 0.000 0.766 80 P CB 0.042 31.740 31.700 -0.003 0.000 0.876 81 D N -1.736 118.675 120.400 0.019 0.000 2.363 81 D HA 0.036 4.676 4.640 -0.000 0.000 0.214 81 D C 0.008 176.332 176.300 0.040 0.000 1.093 81 D CA -0.089 53.927 54.000 0.027 0.000 0.837 81 D CB -0.184 40.635 40.800 0.032 0.000 0.948 81 D HN -0.032 nan 8.370 nan 0.000 0.507 82 V N 0.857 120.797 119.914 0.045 0.000 2.398 82 V HA 0.576 4.696 4.120 -0.000 0.000 0.286 82 V C 1.331 177.451 176.094 0.044 0.000 1.026 82 V CA -0.337 62.001 62.300 0.063 0.000 0.868 82 V CB 1.626 33.505 31.823 0.093 0.000 0.982 82 V HN 0.242 nan 8.190 nan 0.000 0.443 83 G N 3.659 112.484 108.800 0.042 0.000 2.719 83 G HA2 0.286 4.245 3.960 -0.000 0.000 0.211 83 G HA3 0.286 4.245 3.960 -0.000 0.000 0.211 83 G C 0.158 175.078 174.900 0.034 0.000 1.140 83 G CA 0.278 45.393 45.100 0.026 0.000 0.790 83 G HN 0.508 nan 8.290 nan 0.000 0.529 84 V N 0.702 120.651 119.914 0.057 0.000 2.733 84 V HA 0.419 4.539 4.120 -0.000 0.000 0.306 84 V C -0.918 175.231 176.094 0.091 0.000 1.084 84 V CA -0.766 61.574 62.300 0.066 0.000 0.905 84 V CB 2.331 34.200 31.823 0.075 0.000 1.010 84 V HN -0.097 nan 8.190 nan 0.000 0.424 85 V N 5.869 125.823 119.914 0.067 0.000 2.398 85 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 85 V C -0.222 175.904 176.094 0.054 0.000 1.026 85 V CA -0.478 61.861 62.300 0.064 0.000 0.868 85 V CB 1.686 33.515 31.823 0.011 0.000 0.982 85 V HN 0.638 nan 8.190 nan 0.000 0.443 86 L N 5.931 127.193 121.223 0.066 0.000 2.272 86 L HA 0.534 4.874 4.340 -0.000 0.000 0.289 86 L C -0.601 176.263 176.870 -0.010 0.000 1.032 86 L CA -0.530 54.330 54.840 0.033 0.000 0.810 86 L CB 1.419 43.521 42.059 0.072 0.000 1.205 86 L HN 0.444 nan 8.230 nan 0.000 0.422 87 L N 3.638 124.856 121.223 -0.009 0.000 2.296 87 L HA 0.751 5.091 4.340 -0.000 0.000 0.286 87 L C -0.157 176.781 176.870 0.113 0.000 1.023 87 L CA 0.632 55.491 54.840 0.032 0.000 0.812 87 L CB 1.760 43.855 42.059 0.061 0.000 1.223 87 L HN 0.655 nan 8.230 nan 0.000 0.421 88 T N 2.357 117.056 114.554 0.242 0.000 2.648 88 T HA 0.801 5.151 4.350 -0.000 0.000 0.304 88 T C -0.990 174.026 174.700 0.527 0.000 1.312 88 T CA -0.139 62.175 62.100 0.357 0.000 1.023 88 T CB 1.225 70.156 68.868 0.105 0.000 1.612 88 T HN 0.844 nan 8.240 nan 0.000 0.487 89 G N 1.404 110.498 108.800 0.490 0.000 2.524 89 G HA2 0.580 4.540 3.960 -0.000 0.000 0.310 89 G HA3 0.580 4.540 3.960 -0.000 0.000 0.310 89 G C -1.115 173.924 174.900 0.231 0.000 1.279 89 G CA -0.566 44.751 45.100 0.362 0.000 0.974 89 G HN 0.620 nan 8.290 nan 0.000 0.484 90 N N -0.365 118.416 118.700 0.134 0.000 2.530 90 N HA 0.708 5.448 4.740 -0.000 0.000 0.277 90 N C 0.437 176.013 175.510 0.110 0.000 1.168 90 N CA 0.289 53.381 53.050 0.070 0.000 0.979 90 N CB 1.889 40.345 38.487 -0.051 0.000 1.141 90 N HN 0.864 nan 8.380 nan 0.000 0.459 91 G N 0.134 109.009 108.800 0.126 0.000 2.606 91 G HA2 0.529 4.489 3.960 -0.000 0.000 0.300 91 G HA3 0.529 4.489 3.960 -0.000 0.000 0.300 91 G C -2.997 171.671 174.900 -0.386 0.000 1.360 91 G CA -0.619 44.374 45.100 -0.178 0.000 0.783 91 G HN 0.349 nan 8.290 nan 0.000 0.484 92 P HA 0.403 nan 4.420 nan 0.000 0.297 92 P C -0.039 176.938 177.300 -0.539 0.000 1.307 92 P CA -0.346 62.047 63.100 -1.179 0.000 0.773 92 P CB 1.307 32.144 31.700 -1.438 0.000 1.265 93 S N 0.808 116.240 115.700 -0.446 0.000 2.498 93 S HA 0.117 4.587 4.470 -0.000 0.000 0.281 93 S C -1.259 173.213 174.600 -0.213 0.000 1.265 93 S CA -1.067 56.982 58.200 -0.252 0.000 1.071 93 S CB -0.455 62.627 63.200 -0.196 0.000 0.894 93 S HN 0.237 nan 8.310 nan 0.000 0.491 94 P HA -0.028 nan 4.420 nan 0.000 0.223 94 P C 0.731 177.973 177.300 -0.098 0.000 1.151 94 P CA 0.888 63.918 63.100 -0.117 0.000 0.787 94 P CB 0.200 31.849 31.700 -0.086 0.000 0.788 95 K N 0.413 120.754 120.400 -0.098 0.000 2.007 95 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 95 K C 1.307 177.857 176.600 -0.082 0.000 1.047 95 K CA 1.915 58.153 56.287 -0.082 0.000 0.937 95 K CB -0.191 32.261 32.500 -0.079 0.000 0.718 95 K HN 0.229 nan 8.250 nan 0.000 0.438 96 D N -2.703 117.637 120.400 -0.101 0.000 2.539 96 D HA 0.142 4.782 4.640 -0.000 0.000 0.232 96 D C 0.748 176.982 176.300 -0.110 0.000 1.256 96 D CA 0.380 54.328 54.000 -0.086 0.000 0.810 96 D CB 0.520 41.280 40.800 -0.068 0.000 1.090 96 D HN 0.226 nan 8.370 nan 0.000 0.519 97 G N -0.047 108.648 108.800 -0.175 0.000 2.168 97 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.263 97 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.263 97 G C 0.752 175.435 174.900 -0.362 0.000 0.977 97 G CA 0.194 45.141 45.100 -0.256 0.000 0.659 97 G HN 0.805 nan 8.290 nan 0.000 0.533 98 G N -1.373 107.271 108.800 -0.260 0.000 2.636 98 G HA2 0.396 4.356 3.960 -0.000 0.000 0.246 98 G HA3 0.396 4.356 3.960 -0.000 0.000 0.246 98 G C -0.306 174.379 174.900 -0.358 0.000 1.216 98 G CA -0.329 44.663 45.100 -0.180 0.000 0.854 98 G HN 0.396 nan 8.290 nan 0.000 0.572 99 W N -0.373 120.894 121.300 -0.055 0.000 2.600 99 W HA 0.600 5.260 4.660 0.000 0.000 0.325 99 W C -0.012 176.585 176.519 0.129 0.000 1.034 99 W CA -0.535 56.782 57.345 -0.046 0.000 1.226 99 W CB 2.342 31.659 29.460 -0.239 0.000 1.379 99 W HN 0.716 nan 8.180 nan 0.000 0.466 100 A N 3.646 126.682 122.820 0.360 0.000 2.374 100 A HA 0.524 4.844 4.320 -0.000 0.000 0.305 100 A C -0.481 177.273 177.584 0.284 0.000 1.053 100 A CA -0.547 51.668 52.037 0.296 0.000 0.726 100 A CB 0.798 19.878 19.000 0.135 0.000 1.229 100 A HN 0.705 nan 8.150 nan 0.000 0.431 101 F N 2.381 122.406 119.950 0.125 0.000 2.074 101 F HA 0.286 4.813 4.527 0.000 0.000 0.290 101 F C 0.691 176.511 175.800 0.033 0.000 1.118 101 F CA 0.465 58.523 58.000 0.097 0.000 1.199 101 F CB -0.015 38.996 39.000 0.020 0.000 1.012 101 F HN 0.755 nan 8.300 nan 0.000 0.472 102 C N 1.193 120.169 119.300 -0.539 0.000 3.050 102 C HA 0.431 4.891 4.460 -0.000 0.000 0.416 102 C C 0.583 175.349 174.990 -0.374 0.000 0.994 102 C CA -0.174 58.343 59.018 -0.835 0.000 1.222 102 C CB 0.028 26.863 27.740 -1.509 0.000 1.612 102 C HN 0.597 nan 8.230 nan 0.000 0.550 103 S N 3.830 119.321 115.700 -0.348 0.000 2.572 103 S HA 0.588 5.058 4.470 -0.000 0.000 0.228 103 S C 0.909 175.321 174.600 -0.313 0.000 0.963 103 S CA 0.991 59.052 58.200 -0.231 0.000 0.939 103 S CB -0.064 63.004 63.200 -0.221 0.000 0.804 103 S HN 2.667 nan 8.310 nan 0.000 0.480 104 G N 0.318 108.833 108.800 -0.475 0.000 2.500 104 G HA2 0.204 4.164 3.960 -0.000 0.000 0.209 104 G HA3 0.204 4.164 3.960 -0.000 0.000 0.209 104 G C 0.037 174.139 174.900 -1.330 0.000 1.283 104 G CA -0.586 44.128 45.100 -0.643 0.000 0.960 104 G HN 1.119 nan 8.290 nan 0.000 0.528 105 G N -0.064 108.031 108.800 -1.175 0.000 2.378 105 G HA2 0.464 4.424 3.960 -0.000 0.000 0.255 105 G HA3 0.464 4.424 3.960 -0.000 0.000 0.255 105 G C 0.301 174.890 174.900 -0.518 0.000 1.270 105 G CA 0.913 45.415 45.100 -0.997 0.000 0.876 105 G HN 0.743 nan 8.290 nan 0.000 0.521 136 I N 1.922 122.483 120.570 -0.016 0.000 2.454 136 I HA -0.119 4.050 4.170 -0.000 0.000 0.254 136 I C 1.889 177.986 176.117 -0.033 0.000 1.156 136 I CA 1.041 62.251 61.300 -0.150 0.000 1.433 136 I CB -0.443 37.394 38.000 -0.270 0.000 1.082 136 I HN 0.336 nan 8.210 nan 0.000 0.432 137 L N -0.372 120.876 121.223 0.041 0.000 2.083 137 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 137 L C 2.311 179.211 176.870 0.049 0.000 1.083 137 L CA 1.356 56.232 54.840 0.061 0.000 0.752 137 L CB -0.812 41.298 42.059 0.086 0.000 0.899 137 L HN 0.284 nan 8.230 nan 0.000 0.433 138 E N -0.256 120.004 120.200 0.100 0.000 2.106 138 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 138 E C 2.304 179.009 176.600 0.175 0.000 0.984 138 E CA 0.970 57.468 56.400 0.163 0.000 0.806 138 E CB 0.020 29.855 29.700 0.225 0.000 0.750 138 E HN 0.266 nan 8.360 nan 0.000 0.458 139 V N 1.374 121.346 119.914 0.096 0.000 2.358 139 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 139 V C 2.248 178.263 176.094 -0.132 0.000 1.047 139 V CA 1.709 63.994 62.300 -0.025 0.000 1.035 139 V CB -0.474 31.278 31.823 -0.118 0.000 0.658 139 V HN 0.248 nan 8.190 nan 0.000 0.452 140 Q N -0.322 119.402 119.800 -0.126 0.000 2.112 140 Q HA -0.247 4.092 4.340 -0.000 0.000 0.206 140 Q C 2.474 178.227 176.000 -0.411 0.000 0.987 140 Q CA 1.806 57.476 55.803 -0.221 0.000 0.858 140 Q CB -0.241 28.412 28.738 -0.141 0.000 0.905 140 Q HN 0.581 nan 8.270 nan 0.000 0.420 141 R N -0.059 120.197 120.500 -0.406 0.000 2.115 141 R HA -0.093 4.247 4.340 -0.000 0.000 0.226 141 R C 2.257 178.103 176.300 -0.757 0.000 1.100 141 R CA 0.659 56.269 56.100 -0.817 0.000 0.980 141 R CB -0.264 29.667 30.300 -0.615 0.000 0.875 141 R HN 0.181 nan 8.270 nan 0.000 0.445 142 L N 1.206 122.221 121.223 -0.346 0.000 2.056 142 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 142 L C 1.895 178.628 176.870 -0.230 0.000 1.078 142 L CA 1.584 56.278 54.840 -0.243 0.000 0.749 142 L CB -0.274 41.589 42.059 -0.326 0.000 0.901 142 L HN 0.068 nan 8.230 nan 0.000 0.433 143 I N -0.703 119.713 120.570 -0.257 0.000 2.226 143 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 143 I C 2.651 178.663 176.117 -0.176 0.000 1.100 143 I CA 1.248 62.434 61.300 -0.191 0.000 1.374 143 I CB -0.288 37.605 38.000 -0.178 0.000 1.057 143 I HN 0.271 nan 8.210 nan 0.000 0.413 144 R N 1.199 121.499 120.500 -0.333 0.000 2.075 144 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 144 R C 1.839 178.196 176.300 0.095 0.000 1.126 144 R CA 1.896 57.821 56.100 -0.291 0.000 0.963 144 R CB -0.561 29.318 30.300 -0.701 0.000 0.858 144 R HN 0.346 nan 8.270 nan 0.000 0.435 145 F N 0.402 120.378 119.950 0.043 0.000 2.746 145 F HA 0.200 4.727 4.527 -0.000 0.000 0.297 145 F C 0.835 176.791 175.800 0.261 0.000 1.113 145 F CA -0.810 57.294 58.000 0.173 0.000 1.367 145 F CB -0.021 39.018 39.000 0.065 0.000 1.111 145 F HN 0.004 nan 8.300 nan 0.000 0.590 146 M N 2.520 122.278 119.600 0.263 0.000 2.245 146 M HA 0.188 4.668 4.480 -0.000 0.000 0.344 146 M C -2.243 174.135 176.300 0.129 0.000 1.170 146 M CA -1.492 53.916 55.300 0.181 0.000 1.135 146 M CB 0.023 32.650 32.600 0.044 0.000 1.574 146 M HN -0.273 nan 8.290 nan 0.000 0.452 147 P HA 0.119 nan 4.420 nan 0.000 0.246 147 P C -1.399 175.824 177.300 -0.128 0.000 1.686 147 P CA 0.341 63.360 63.100 -0.135 0.000 0.867 147 P CB -0.602 31.106 31.700 0.014 0.000 1.733 148 K N -1.398 118.951 120.400 -0.085 0.000 2.536 148 K HA 0.479 4.799 4.320 -0.000 0.000 0.269 148 K C -0.956 175.623 176.600 -0.035 0.000 0.965 148 K CA -1.227 55.030 56.287 -0.050 0.000 0.860 148 K CB 1.479 33.971 32.500 -0.013 0.000 1.423 148 K HN -0.335 nan 8.250 nan 0.000 0.438 149 V N 1.751 121.659 119.914 -0.010 0.000 2.488 149 V HA 0.154 4.274 4.120 -0.000 0.000 0.277 149 V C -0.239 175.865 176.094 0.017 0.000 1.046 149 V CA -0.621 61.684 62.300 0.010 0.000 0.986 149 V CB 1.217 33.060 31.823 0.034 0.000 0.989 149 V HN 0.461 nan 8.190 nan 0.000 0.475 150 V N 6.862 126.782 119.914 0.010 0.000 2.357 150 V HA 0.466 4.586 4.120 -0.000 0.000 0.284 150 V C -0.064 176.037 176.094 0.011 0.000 1.018 150 V CA -0.348 61.954 62.300 0.004 0.000 0.841 150 V CB 1.440 33.251 31.823 -0.020 0.000 0.991 150 V HN 0.648 nan 8.190 nan 0.000 0.437 151 I N 4.272 124.849 120.570 0.012 0.000 2.339 151 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 151 I C 0.136 176.222 176.117 -0.051 0.000 0.994 151 I CA -0.262 61.031 61.300 -0.012 0.000 1.191 151 I CB 1.480 39.477 38.000 -0.004 0.000 1.343 151 I HN 0.586 nan 8.210 nan 0.000 0.458 152 C N 8.084 127.338 119.300 -0.078 0.000 2.499 152 C HA 0.415 4.875 4.460 -0.000 0.000 0.386 152 C C 0.336 175.183 174.990 -0.238 0.000 1.293 152 C CA -0.512 58.407 59.018 -0.165 0.000 1.884 152 C CB -0.756 26.885 27.740 -0.165 0.000 2.509 152 C HN 0.633 nan 8.230 nan 0.000 0.566 153 L N 7.511 128.579 121.223 -0.259 0.000 2.272 153 L HA 0.350 4.690 4.340 -0.000 0.000 0.284 153 L C -0.091 176.583 176.870 -0.327 0.000 1.045 153 L CA -0.388 54.306 54.840 -0.244 0.000 0.842 153 L CB 0.788 42.759 42.059 -0.147 0.000 1.224 153 L HN 0.389 nan 8.230 nan 0.000 0.430 154 V N 4.184 123.886 119.914 -0.353 0.000 2.356 154 V HA 0.036 4.156 4.120 -0.000 0.000 0.258 154 V C 1.101 177.094 176.094 -0.170 0.000 1.065 154 V CA -0.355 61.709 62.300 -0.393 0.000 0.935 154 V CB 0.449 31.987 31.823 -0.474 0.000 1.061 154 V HN 0.838 nan 8.190 nan 0.000 0.484 155 N N 3.859 122.548 118.700 -0.018 0.000 2.280 155 N HA 0.206 4.946 4.740 -0.000 0.000 0.192 155 N C 0.455 176.074 175.510 0.182 0.000 1.109 155 N CA 0.647 53.731 53.050 0.058 0.000 0.855 155 N CB 1.696 40.233 38.487 0.084 0.000 0.974 155 N HN 0.629 nan 8.380 nan 0.000 0.482 156 G N -0.354 108.517 108.800 0.120 0.000 2.450 156 G HA2 0.257 4.217 3.960 -0.000 0.000 0.273 156 G HA3 0.257 4.217 3.960 -0.000 0.000 0.273 156 G C -1.909 172.969 174.900 -0.036 0.000 1.221 156 G CA -1.103 44.076 45.100 0.132 0.000 0.900 156 G HN 0.126 nan 8.290 nan 0.000 0.483 157 W N 1.197 122.527 121.300 0.050 0.000 2.343 157 W HA 0.438 5.099 4.660 0.001 0.000 0.337 157 W C 0.590 177.099 176.519 -0.017 0.000 1.320 157 W CA 1.207 58.539 57.345 -0.020 0.000 1.290 157 W CB 0.605 30.055 29.460 -0.018 0.000 1.206 157 W HN 0.678 nan 8.180 nan 0.000 0.565 158 A N 3.453 126.349 122.820 0.127 0.000 2.409 158 A HA 0.839 5.159 4.320 -0.000 0.000 0.300 158 A C -0.769 176.992 177.584 0.296 0.000 1.273 158 A CA -0.501 51.659 52.037 0.205 0.000 0.774 158 A CB 0.345 19.329 19.000 -0.027 0.000 1.144 158 A HN 0.716 nan 8.150 nan 0.000 0.472 159 A N 1.665 124.631 122.820 0.242 0.000 2.435 159 A HA 0.931 5.250 4.320 -0.000 0.000 0.304 159 A C 0.825 178.476 177.584 0.111 0.000 1.064 159 A CA 0.224 52.373 52.037 0.187 0.000 0.727 159 A CB 0.809 19.882 19.000 0.122 0.000 1.284 159 A HN 2.692 nan 8.150 nan 0.000 0.415 160 G N 1.144 109.992 108.800 0.081 0.000 2.583 160 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.292 160 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.292 160 G C 1.396 176.397 174.900 0.169 0.000 1.203 160 G CA 1.026 46.162 45.100 0.060 0.000 0.987 160 G HN 2.168 nan 8.290 nan 0.000 0.554 161 G N 0.359 109.256 108.800 0.161 0.000 2.485 161 G HA2 0.171 4.131 3.960 -0.000 0.000 0.221 161 G HA3 0.171 4.131 3.960 -0.000 0.000 0.221 161 G C 1.817 176.935 174.900 0.363 0.000 1.115 161 G CA 2.044 47.343 45.100 0.332 0.000 0.751 161 G HN 1.800 nan 8.290 nan 0.000 0.567 162 G N -0.731 108.208 108.800 0.233 0.000 2.403 162 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 162 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 162 G C 1.561 176.723 174.900 0.437 0.000 1.154 162 G CA 1.048 46.265 45.100 0.194 0.000 0.784 162 G HN 0.528 nan 8.290 nan 0.000 0.538 163 H N 0.985 120.244 119.070 0.316 0.000 2.357 163 H HA -0.020 4.535 4.556 -0.000 0.000 0.301 163 H C 2.538 178.120 175.328 0.423 0.000 1.082 163 H CA 1.564 57.866 56.048 0.424 0.000 1.342 163 H CB 0.027 29.974 29.762 0.309 0.000 1.389 163 H HN 0.305 nan 8.280 nan 0.000 0.511 164 S N 0.666 116.633 115.700 0.444 0.000 2.402 164 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 164 S C 2.483 177.234 174.600 0.251 0.000 1.021 164 S CA 0.669 59.082 58.200 0.356 0.000 0.974 164 S CB -0.149 63.274 63.200 0.371 0.000 0.800 164 S HN 0.323 nan 8.310 nan 0.000 0.484 165 L N 0.900 122.299 121.223 0.294 0.000 2.046 165 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 165 L C 2.580 179.601 176.870 0.251 0.000 1.077 165 L CA 1.868 56.872 54.840 0.272 0.000 0.747 165 L CB -0.692 41.601 42.059 0.390 0.000 0.896 165 L HN 0.477 nan 8.230 nan 0.000 0.432 166 H N -0.563 118.651 119.070 0.240 0.000 2.352 166 H HA -0.154 4.402 4.556 0.000 0.000 0.299 166 H C 1.968 177.323 175.328 0.045 0.000 1.097 166 H CA 2.083 58.169 56.048 0.063 0.000 1.311 166 H CB -0.562 29.205 29.762 0.009 0.000 1.377 166 H HN 0.030 nan 8.280 nan 0.000 0.504 167 V N 0.143 119.726 119.914 -0.551 0.000 2.407 167 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 167 V C 2.599 178.690 176.094 -0.004 0.000 1.055 167 V CA 1.522 63.543 62.300 -0.464 0.000 1.049 167 V CB -0.504 31.242 31.823 -0.127 0.000 0.662 167 V HN 0.485 nan 8.190 nan 0.000 0.455 168 V N -0.842 119.116 119.914 0.073 0.000 3.129 168 V HA -0.011 4.108 4.120 -0.000 0.000 0.259 168 V C 1.300 177.402 176.094 0.013 0.000 1.116 168 V CA 0.197 62.539 62.300 0.069 0.000 1.127 168 V CB -0.220 31.517 31.823 -0.143 0.000 0.742 168 V HN 0.631 nan 8.190 nan 0.000 0.474 169 C N 1.585 120.892 119.300 0.011 0.000 2.702 169 C HA 0.027 4.487 4.460 -0.000 0.000 0.411 169 C C 1.950 176.962 174.990 0.037 0.000 1.286 169 C CA -0.168 58.855 59.018 0.008 0.000 1.979 169 C CB 0.034 27.781 27.740 0.012 0.000 2.728 169 C HN 0.584 nan 8.230 nan 0.000 0.652 170 D N 0.455 120.871 120.400 0.026 0.000 2.144 170 D HA -0.016 4.624 4.640 -0.000 0.000 0.199 170 D C 0.333 176.646 176.300 0.022 0.000 0.984 170 D CA 1.454 55.474 54.000 0.032 0.000 0.834 170 D CB 0.161 40.974 40.800 0.021 0.000 0.955 170 D HN 0.467 nan 8.370 nan 0.000 0.465 171 L N -1.171 120.068 121.223 0.027 0.000 2.409 171 L HA 0.401 4.741 4.340 -0.000 0.000 0.255 171 L C -0.608 176.257 176.870 -0.009 0.000 1.027 171 L CA -0.573 54.285 54.840 0.029 0.000 0.834 171 L CB 2.765 44.883 42.059 0.099 0.000 1.426 171 L HN -0.361 nan 8.230 nan 0.000 0.411 172 T N 1.880 116.409 114.554 -0.042 0.000 2.971 172 T HA 0.648 4.998 4.350 -0.000 0.000 0.304 172 T C -0.842 173.730 174.700 -0.212 0.000 1.038 172 T CA -0.461 61.597 62.100 -0.070 0.000 1.007 172 T CB 1.657 70.597 68.868 0.121 0.000 1.055 172 T HN 0.244 nan 8.240 nan 0.000 0.451 173 L N 2.064 123.110 121.223 -0.294 0.000 2.342 173 L HA 0.948 5.288 4.340 -0.000 0.000 0.271 173 L C -0.158 176.569 176.870 -0.239 0.000 1.008 173 L CA -1.094 53.524 54.840 -0.370 0.000 0.818 173 L CB 1.789 43.543 42.059 -0.509 0.000 1.296 173 L HN 0.758 nan 8.230 nan 0.000 0.427 174 A N 0.945 123.647 122.820 -0.195 0.000 2.449 174 A HA 0.569 4.889 4.320 -0.000 0.000 0.302 174 A C -0.588 176.933 177.584 -0.106 0.000 1.048 174 A CA -0.495 51.480 52.037 -0.102 0.000 0.708 174 A CB 1.897 20.931 19.000 0.057 0.000 1.274 174 A HN 0.561 nan 8.150 nan 0.000 0.410 175 S N 1.362 117.014 115.700 -0.079 0.000 2.488 175 S HA 0.107 4.576 4.470 -0.000 0.000 0.278 175 S C 1.344 175.907 174.600 -0.060 0.000 1.259 175 S CA -0.065 58.114 58.200 -0.036 0.000 1.061 175 S CB 0.161 63.438 63.200 0.128 0.000 0.910 175 S HN 0.795 nan 8.310 nan 0.000 0.491 176 R N 3.484 123.930 120.500 -0.089 0.000 2.083 176 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 176 R C 1.545 177.732 176.300 -0.187 0.000 1.137 176 R CA 2.423 58.454 56.100 -0.115 0.000 0.951 176 R CB -0.234 29.999 30.300 -0.111 0.000 0.851 176 R HN 0.774 nan 8.270 nan 0.000 0.434 177 E N -1.380 118.642 120.200 -0.296 0.000 2.107 177 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 177 E C 1.126 177.284 176.600 -0.736 0.000 0.982 177 E CA 1.392 57.427 56.400 -0.608 0.000 0.809 177 E CB 0.088 29.225 29.700 -0.939 0.000 0.756 177 E HN 0.522 nan 8.360 nan 0.000 0.459 178 Y N -0.716 119.442 120.300 -0.237 0.000 2.432 178 Y HA 0.447 4.997 4.550 0.000 0.000 0.252 178 Y C 0.526 176.265 175.900 -0.268 0.000 1.097 178 Y CA -0.483 57.455 58.100 -0.271 0.000 1.250 178 Y CB 0.740 38.928 38.460 -0.454 0.000 1.245 178 Y HN -0.098 nan 8.280 nan 0.000 0.522 179 A N 1.933 124.691 122.820 -0.104 0.000 2.477 179 A HA 0.455 4.775 4.320 -0.000 0.000 0.246 179 A C 0.059 177.444 177.584 -0.332 0.000 1.078 179 A CA 0.037 51.932 52.037 -0.236 0.000 0.770 179 A CB 0.171 19.087 19.000 -0.142 0.000 1.011 179 A HN 0.210 nan 8.150 nan 0.000 0.494 180 R N 1.499 121.650 120.500 -0.581 0.000 2.538 180 R HA 0.432 4.772 4.340 -0.000 0.000 0.292 180 R C -1.979 174.066 176.300 -0.425 0.000 1.008 180 R CA -0.246 55.508 56.100 -0.577 0.000 0.896 180 R CB 1.481 30.936 30.300 -1.408 0.000 1.187 180 R HN 0.624 nan 8.270 nan 0.000 0.440 181 F N 1.587 121.539 119.950 0.003 0.000 2.444 181 F HA 0.504 5.031 4.527 -0.001 0.000 0.342 181 F C 0.504 176.446 175.800 0.236 0.000 1.121 181 F CA -0.466 57.668 58.000 0.224 0.000 0.997 181 F CB 1.872 41.035 39.000 0.271 0.000 1.130 181 F HN 0.065 nan 8.300 nan 0.000 0.454 182 K N 2.231 122.831 120.400 0.333 0.000 2.553 182 K HA 0.260 4.580 4.320 -0.000 0.000 0.250 182 K C -1.449 175.106 176.600 -0.076 0.000 0.953 182 K CA -0.913 55.472 56.287 0.163 0.000 0.800 182 K CB 1.846 34.513 32.500 0.278 0.000 1.243 182 K HN 0.445 nan 8.250 nan 0.000 0.435 183 Q N 2.306 121.936 119.800 -0.284 0.000 2.509 183 Q HA 0.149 4.489 4.340 -0.000 0.000 0.230 183 Q C 0.079 175.940 176.000 -0.232 0.000 1.089 183 Q CA 0.005 55.537 55.803 -0.453 0.000 0.901 183 Q CB 0.721 28.846 28.738 -1.021 0.000 1.208 183 Q HN 0.690 nan 8.270 nan 0.000 0.529 184 T N -0.598 113.894 114.554 -0.103 0.000 3.129 184 T HA 0.015 4.365 4.350 -0.000 0.000 0.251 184 T C 0.804 175.505 174.700 0.002 0.000 1.117 184 T CA 0.230 62.308 62.100 -0.037 0.000 1.034 184 T CB 0.151 68.997 68.868 -0.037 0.000 0.968 184 T HN 0.372 nan 8.240 nan 0.000 0.526 185 D N 2.715 123.126 120.400 0.018 0.000 2.133 185 D HA -0.136 4.504 4.640 -0.000 0.000 0.192 185 D C 2.277 178.652 176.300 0.125 0.000 1.001 185 D CA 1.795 55.848 54.000 0.089 0.000 0.844 185 D CB -0.482 40.428 40.800 0.184 0.000 0.944 185 D HN 0.586 nan 8.370 nan 0.000 0.447 186 A N 0.774 123.693 122.820 0.166 0.000 2.121 186 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 186 A C 1.668 179.325 177.584 0.121 0.000 1.154 186 A CA 1.147 53.298 52.037 0.189 0.000 0.679 186 A CB -0.143 18.997 19.000 0.234 0.000 0.795 186 A HN 0.033 nan 8.150 nan 0.000 0.458 187 D N -0.036 120.411 120.400 0.079 0.000 2.117 187 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 187 D C 1.946 178.272 176.300 0.042 0.000 0.987 187 D CA 2.009 56.038 54.000 0.049 0.000 0.829 187 D CB -0.270 40.542 40.800 0.021 0.000 0.961 187 D HN 0.490 nan 8.370 nan 0.000 0.460 188 V N -3.313 116.625 119.914 0.041 0.000 3.649 188 V HA 0.467 4.587 4.120 -0.000 0.000 0.275 188 V C 1.385 177.511 176.094 0.053 0.000 1.281 188 V CA 0.496 62.813 62.300 0.029 0.000 1.143 188 V CB -0.103 31.722 31.823 0.003 0.000 0.892 188 V HN 0.218 nan 8.190 nan 0.000 0.441 189 G N 0.063 108.918 108.800 0.092 0.000 2.136 189 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 189 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 189 G C 0.217 175.223 174.900 0.177 0.000 0.989 189 G CA 0.530 45.710 45.100 0.134 0.000 0.682 189 G HN 0.955 nan 8.290 nan 0.000 0.522 190 S N -0.660 115.127 115.700 0.146 0.000 2.745 190 S HA 0.975 5.445 4.470 -0.000 0.000 0.292 190 S C -0.366 174.384 174.600 0.250 0.000 1.133 190 S CA 0.098 58.341 58.200 0.073 0.000 0.998 190 S CB 0.843 64.037 63.200 -0.010 0.000 1.087 190 S HN 1.492 nan 8.310 nan 0.000 0.551 191 F N -0.027 120.009 119.950 0.143 0.000 2.672 191 F HA 0.466 4.993 4.527 -0.000 0.000 0.311 191 F C -1.293 174.625 175.800 0.196 0.000 1.113 191 F CA -1.177 56.943 58.000 0.199 0.000 0.996 191 F CB 0.824 39.924 39.000 0.167 0.000 1.286 191 F HN 0.383 nan 8.300 nan 0.000 0.441 192 D N 1.801 122.443 120.400 0.403 0.000 2.428 192 D HA 0.326 4.966 4.640 -0.000 0.000 0.221 192 D C 0.710 177.180 176.300 0.284 0.000 1.123 192 D CA -0.045 54.135 54.000 0.301 0.000 0.869 192 D CB 1.619 42.634 40.800 0.359 0.000 1.032 192 D HN 0.925 nan 8.370 nan 0.000 0.506 193 G N 2.337 111.327 108.800 0.317 0.000 3.233 193 G HA2 0.293 4.253 3.960 -0.000 0.000 0.227 193 G HA3 0.293 4.253 3.960 -0.000 0.000 0.227 193 G C 0.713 175.658 174.900 0.075 0.000 1.175 193 G CA 0.198 45.428 45.100 0.215 0.000 0.781 193 G HN 0.521 nan 8.290 nan 0.000 0.542 194 G N -0.246 108.599 108.800 0.075 0.000 3.306 194 G HA2 0.282 4.242 3.960 -0.000 0.000 0.202 194 G HA3 0.282 4.242 3.960 -0.000 0.000 0.202 194 G C 0.737 175.618 174.900 -0.032 0.000 1.673 194 G CA -0.271 44.826 45.100 -0.006 0.000 0.776 194 G HN 0.093 nan 8.290 nan 0.000 0.740 195 Y N 1.353 121.708 120.300 0.092 0.000 2.274 195 Y HA -0.022 4.528 4.550 -0.000 0.000 0.290 195 Y C 2.985 179.008 175.900 0.206 0.000 1.145 195 Y CA 1.387 59.566 58.100 0.132 0.000 1.203 195 Y CB -0.177 38.316 38.460 0.056 0.000 0.984 195 Y HN 0.367 nan 8.280 nan 0.000 0.533 196 G N -1.090 107.922 108.800 0.352 0.000 2.432 196 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 196 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 196 G C 1.682 176.817 174.900 0.392 0.000 1.135 196 G CA 1.448 46.806 45.100 0.430 0.000 0.767 196 G HN 0.496 nan 8.290 nan 0.000 0.550 197 S N 0.081 115.775 115.700 -0.010 0.000 2.655 197 S HA 0.460 4.929 4.470 -0.000 0.000 0.231 197 S C 2.558 177.043 174.600 -0.192 0.000 1.044 197 S CA 1.032 58.944 58.200 -0.480 0.000 0.910 197 S CB -0.429 62.160 63.200 -1.017 0.000 0.833 197 S HN 0.456 nan 8.310 nan 0.000 0.581 198 A N 0.670 123.417 122.820 -0.122 0.000 1.933 198 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 198 A C 2.031 179.646 177.584 0.053 0.000 1.175 198 A CA 1.513 53.513 52.037 -0.061 0.000 0.628 198 A CB -1.176 17.776 19.000 -0.081 0.000 0.814 198 A HN 0.703 nan 8.150 nan 0.000 0.444 199 Y N -0.712 119.567 120.300 -0.034 0.000 2.337 199 Y HA -0.016 4.534 4.550 0.000 0.000 0.293 199 Y C 1.981 177.913 175.900 0.053 0.000 1.123 199 Y CA 0.952 59.082 58.100 0.049 0.000 1.201 199 Y CB 0.031 38.617 38.460 0.210 0.000 1.011 199 Y HN 0.283 nan 8.280 nan 0.000 0.545 200 L N 1.064 122.290 121.223 0.004 0.000 2.079 200 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 200 L C 2.292 179.110 176.870 -0.086 0.000 1.081 200 L CA 2.190 56.997 54.840 -0.054 0.000 0.752 200 L CB -1.069 41.082 42.059 0.153 0.000 0.896 200 L HN 0.207 nan 8.230 nan 0.000 0.433 201 A N -0.707 122.080 122.820 -0.056 0.000 2.121 201 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 201 A C 2.114 179.659 177.584 -0.065 0.000 1.154 201 A CA 0.966 52.974 52.037 -0.048 0.000 0.679 201 A CB -0.534 18.436 19.000 -0.050 0.000 0.795 201 A HN 0.518 nan 8.150 nan 0.000 0.458 202 R N -0.566 119.866 120.500 -0.113 0.000 2.310 202 R HA 0.051 4.391 4.340 -0.000 0.000 0.202 202 R C 1.268 177.456 176.300 -0.186 0.000 0.933 202 R CA 0.661 56.691 56.100 -0.116 0.000 1.054 202 R CB -0.034 30.240 30.300 -0.044 0.000 0.985 202 R HN 0.716 nan 8.270 nan 0.000 0.489 203 Q N -0.109 119.556 119.800 -0.226 0.000 2.387 203 Q HA 0.017 4.356 4.340 -0.000 0.000 0.208 203 Q C 1.829 177.779 176.000 -0.084 0.000 0.935 203 Q CA 0.824 56.517 55.803 -0.184 0.000 0.891 203 Q CB 0.579 29.170 28.738 -0.245 0.000 1.007 203 Q HN 0.215 nan 8.270 nan 0.000 0.548 204 V N -3.313 116.575 119.914 -0.043 0.000 3.528 204 V HA 0.544 4.664 4.120 -0.000 0.000 0.294 204 V C 0.546 176.716 176.094 0.126 0.000 1.404 204 V CA 0.327 62.661 62.300 0.057 0.000 1.065 204 V CB -0.027 31.827 31.823 0.053 0.000 0.904 204 V HN 0.332 nan 8.190 nan 0.000 0.435 205 G N 0.353 109.170 108.800 0.029 0.000 2.707 205 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 205 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 205 G C -0.035 174.851 174.900 -0.022 0.000 1.315 205 G CA 0.190 45.283 45.100 -0.011 0.000 0.832 205 G HN 0.193 nan 8.290 nan 0.000 0.573 206 Q N -0.211 119.559 119.800 -0.051 0.000 2.167 206 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 206 Q C 2.707 178.672 176.000 -0.058 0.000 0.970 206 Q CA 1.654 57.426 55.803 -0.050 0.000 0.855 206 Q CB -0.145 28.567 28.738 -0.044 0.000 0.911 206 Q HN 0.666 nan 8.270 nan 0.000 0.438 207 K N -0.061 120.268 120.400 -0.118 0.000 2.002 207 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 207 K C 2.112 178.673 176.600 -0.065 0.000 1.048 207 K CA 1.021 57.221 56.287 -0.145 0.000 0.930 207 K CB -0.446 31.874 32.500 -0.301 0.000 0.714 207 K HN 0.243 nan 8.250 nan 0.000 0.438 208 F N 1.161 121.096 119.950 -0.025 0.000 2.259 208 F HA -0.112 4.415 4.527 0.000 0.000 0.298 208 F C 2.547 178.317 175.800 -0.050 0.000 1.088 208 F CA 0.332 58.304 58.000 -0.046 0.000 1.358 208 F CB -0.158 38.791 39.000 -0.086 0.000 1.040 208 F HN 0.053 nan 8.300 nan 0.000 0.505 209 A N 0.608 123.506 122.820 0.131 0.000 1.898 209 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 209 A C 2.149 179.748 177.584 0.025 0.000 1.181 209 A CA 1.188 53.276 52.037 0.085 0.000 0.620 209 A CB -0.580 18.429 19.000 0.015 0.000 0.819 209 A HN 0.259 nan 8.150 nan 0.000 0.442 210 R N -0.447 119.999 120.500 -0.090 0.000 2.083 210 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 210 R C 2.342 178.550 176.300 -0.152 0.000 1.137 210 R CA 1.660 57.557 56.100 -0.339 0.000 0.951 210 R CB -0.364 29.849 30.300 -0.146 0.000 0.851 210 R HN 0.819 nan 8.270 nan 0.000 0.434 211 E N 1.143 121.410 120.200 0.112 0.000 2.051 211 E HA -0.215 4.134 4.350 -0.000 0.000 0.192 211 E C 1.974 178.709 176.600 0.225 0.000 0.991 211 E CA 1.298 57.836 56.400 0.229 0.000 0.799 211 E CB -0.099 29.767 29.700 0.277 0.000 0.748 211 E HN 0.307 nan 8.360 nan 0.000 0.449 212 I N -0.018 120.649 120.570 0.163 0.000 2.194 212 I HA -0.272 3.898 4.170 -0.000 0.000 0.246 212 I C 2.006 178.166 176.117 0.072 0.000 1.093 212 I CA 1.224 62.599 61.300 0.126 0.000 1.355 212 I CB -0.200 37.801 38.000 0.003 0.000 1.046 212 I HN 0.158 nan 8.210 nan 0.000 0.413 213 F N -0.569 119.351 119.950 -0.050 0.000 2.262 213 F HA 0.036 4.563 4.527 -0.000 0.000 0.292 213 F C 2.097 177.941 175.800 0.074 0.000 1.081 213 F CA 1.089 59.060 58.000 -0.049 0.000 1.355 213 F CB -0.498 38.403 39.000 -0.165 0.000 1.069 213 F HN -0.120 nan 8.300 nan 0.000 0.506 214 F N -0.822 119.285 119.950 0.260 0.000 2.234 214 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 214 F C 1.825 177.700 175.800 0.124 0.000 1.087 214 F CA 0.524 58.624 58.000 0.167 0.000 1.340 214 F CB -0.232 38.844 39.000 0.128 0.000 1.031 214 F HN -0.075 nan 8.300 nan 0.000 0.500 215 L N -0.880 120.526 121.223 0.305 0.000 2.408 215 L HA 0.281 4.621 4.340 -0.000 0.000 0.215 215 L C 1.746 178.698 176.870 0.136 0.000 1.081 215 L CA 0.838 55.797 54.840 0.199 0.000 0.840 215 L CB -0.604 41.568 42.059 0.188 0.000 1.002 215 L HN 0.183 nan 8.230 nan 0.000 0.468 216 G N 0.659 109.533 108.800 0.123 0.000 2.249 216 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.273 216 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.273 216 G C 0.510 175.438 174.900 0.047 0.000 1.036 216 G CA 0.228 45.362 45.100 0.056 0.000 0.824 216 G HN 0.289 nan 8.290 nan 0.000 0.504 217 R N -0.518 120.008 120.500 0.043 0.000 2.649 217 R HA 0.531 4.871 4.340 -0.000 0.000 0.270 217 R C 0.332 176.510 176.300 -0.204 0.000 1.105 217 R CA 0.082 56.102 56.100 -0.134 0.000 1.193 217 R CB 0.461 30.567 30.300 -0.323 0.000 1.120 217 R HN 0.166 nan 8.270 nan 0.000 0.561 218 T N 1.519 115.921 114.554 -0.253 0.000 2.837 218 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 218 T C -1.056 173.427 174.700 -0.362 0.000 0.984 218 T CA -0.239 61.790 62.100 -0.117 0.000 1.049 218 T CB 0.411 69.298 68.868 0.032 0.000 0.947 218 T HN 0.267 nan 8.240 nan 0.000 0.472 219 Y N 0.757 121.103 120.300 0.076 0.000 2.499 219 Y HA 0.478 5.027 4.550 -0.001 0.000 0.347 219 Y C 1.071 177.027 175.900 0.093 0.000 0.987 219 Y CA -1.159 56.972 58.100 0.052 0.000 1.044 219 Y CB 1.541 40.013 38.460 0.020 0.000 1.245 219 Y HN 0.691 nan 8.280 nan 0.000 0.461 220 T N -1.674 112.982 114.554 0.170 0.000 2.849 220 T HA 0.471 4.821 4.350 -0.000 0.000 0.284 220 T C 1.299 176.090 174.700 0.151 0.000 1.004 220 T CA -0.136 62.025 62.100 0.103 0.000 1.021 220 T CB 1.391 70.268 68.868 0.015 0.000 1.013 220 T HN 0.821 nan 8.240 nan 0.000 0.527 221 A N 0.615 123.518 122.820 0.139 0.000 1.892 221 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 221 A C 2.268 179.854 177.584 0.004 0.000 1.188 221 A CA 2.244 54.342 52.037 0.101 0.000 0.631 221 A CB -1.304 17.721 19.000 0.041 0.000 0.822 221 A HN 0.983 nan 8.150 nan 0.000 0.447 222 E N -0.061 120.144 120.200 0.007 0.000 2.110 222 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 222 E C 2.134 178.738 176.600 0.007 0.000 0.988 222 E CA 1.807 58.224 56.400 0.028 0.000 0.804 222 E CB -0.356 29.352 29.700 0.014 0.000 0.745 222 E HN 0.739 nan 8.360 nan 0.000 0.458 223 Q N -1.055 118.738 119.800 -0.012 0.000 2.079 223 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 223 Q C 1.974 177.862 176.000 -0.187 0.000 0.974 223 Q CA 1.356 57.129 55.803 -0.050 0.000 0.840 223 Q CB -0.113 28.677 28.738 0.087 0.000 0.898 223 Q HN 0.296 nan 8.270 nan 0.000 0.430 224 M N -0.396 119.064 119.600 -0.234 0.000 2.229 224 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 224 M C 1.912 178.048 176.300 -0.273 0.000 1.063 224 M CA 1.568 56.618 55.300 -0.417 0.000 1.114 224 M CB -0.795 31.325 32.600 -0.800 0.000 1.387 224 M HN 0.251 nan 8.290 nan 0.000 0.420 225 H N 0.351 119.268 119.070 -0.255 0.000 2.387 225 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 225 H C 1.858 177.098 175.328 -0.147 0.000 1.090 225 H CA 1.819 57.764 56.048 -0.171 0.000 1.332 225 H CB 0.188 29.878 29.762 -0.119 0.000 1.386 225 H HN 0.296 nan 8.280 nan 0.000 0.516 226 Q N -0.202 119.423 119.800 -0.292 0.000 2.119 226 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 226 Q C 2.433 178.243 176.000 -0.316 0.000 0.972 226 Q CA 1.387 56.998 55.803 -0.322 0.000 0.847 226 Q CB -0.164 28.447 28.738 -0.212 0.000 0.903 226 Q HN 0.592 nan 8.270 nan 0.000 0.433 227 M N -1.445 117.917 119.600 -0.396 0.000 2.319 227 M HA -0.030 4.450 4.480 -0.000 0.000 0.265 227 M C 1.040 177.216 176.300 -0.208 0.000 1.068 227 M CA 1.373 56.399 55.300 -0.456 0.000 1.118 227 M CB 0.240 32.412 32.600 -0.713 0.000 1.395 227 M HN 0.440 nan 8.290 nan 0.000 0.435 228 G N -1.172 107.504 108.800 -0.205 0.000 2.227 228 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.168 228 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.168 228 G C 0.692 175.526 174.900 -0.110 0.000 1.006 228 G CA 0.107 45.130 45.100 -0.128 0.000 0.684 228 G HN 0.483 nan 8.290 nan 0.000 0.489 229 A N -0.491 122.245 122.820 -0.141 0.000 2.169 229 A HA 0.706 5.026 4.320 -0.000 0.000 0.210 229 A C 0.886 178.453 177.584 -0.030 0.000 1.168 229 A CA 1.161 53.139 52.037 -0.098 0.000 0.813 229 A CB 0.491 19.431 19.000 -0.100 0.000 0.861 229 A HN 0.928 nan 8.150 nan 0.000 0.481 230 V N 1.254 121.120 119.914 -0.081 0.000 2.417 230 V HA 0.149 4.269 4.120 -0.000 0.000 0.291 230 V C 0.459 176.598 176.094 0.075 0.000 1.024 230 V CA -0.454 61.818 62.300 -0.048 0.000 0.861 230 V CB 1.178 32.911 31.823 -0.150 0.000 0.985 230 V HN 0.501 nan 8.190 nan 0.000 0.436 231 N N 2.738 121.445 118.700 0.013 0.000 2.216 231 N HA 0.205 4.944 4.740 -0.000 0.000 0.183 231 N C 0.348 175.874 175.510 0.027 0.000 1.017 231 N CA 1.209 54.317 53.050 0.098 0.000 0.861 231 N CB 0.116 38.664 38.487 0.102 0.000 0.986 231 N HN 0.822 nan 8.380 nan 0.000 0.428 232 A N -0.644 122.032 122.820 -0.241 0.000 2.604 232 A HA 0.585 4.905 4.320 -0.000 0.000 0.295 232 A C -1.346 176.002 177.584 -0.393 0.000 1.067 232 A CA -0.651 51.147 52.037 -0.398 0.000 0.683 232 A CB 1.091 19.993 19.000 -0.163 0.000 1.281 232 A HN -0.126 nan 8.150 nan 0.000 0.407 233 V N 0.766 120.446 119.914 -0.391 0.000 2.539 233 V HA 0.757 4.877 4.120 -0.000 0.000 0.292 233 V C 0.587 176.570 176.094 -0.184 0.000 1.045 233 V CA 0.195 62.350 62.300 -0.242 0.000 0.945 233 V CB 1.295 32.996 31.823 -0.202 0.000 0.993 233 V HN 1.512 nan 8.190 nan 0.000 0.464 234 A N 3.040 125.766 122.820 -0.157 0.000 2.413 234 A HA 0.761 5.081 4.320 -0.000 0.000 0.307 234 A C -0.388 177.138 177.584 -0.097 0.000 1.087 234 A CA -0.761 51.201 52.037 -0.124 0.000 0.750 234 A CB 1.068 19.978 19.000 -0.150 0.000 1.296 234 A HN 0.698 nan 8.150 nan 0.000 0.423 235 E N 0.805 120.962 120.200 -0.072 0.000 2.452 235 E HA -0.049 4.301 4.350 -0.000 0.000 0.261 235 E C 0.805 177.377 176.600 -0.046 0.000 0.987 235 E CA 0.409 56.778 56.400 -0.051 0.000 0.926 235 E CB 0.372 30.050 29.700 -0.036 0.000 0.934 235 E HN 0.829 nan 8.360 nan 0.000 0.452 236 H N 3.546 122.538 119.070 -0.132 0.000 2.292 236 H HA -0.239 4.317 4.556 -0.001 0.000 0.292 236 H C 1.714 176.958 175.328 -0.139 0.000 1.100 236 H CA 2.892 58.845 56.048 -0.158 0.000 1.238 236 H CB 0.133 29.810 29.762 -0.142 0.000 1.355 236 H HN 0.587 nan 8.280 nan 0.000 0.484 237 A N -0.054 122.735 122.820 -0.051 0.000 2.121 237 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 237 A C 1.884 179.420 177.584 -0.080 0.000 1.154 237 A CA 1.625 53.623 52.037 -0.065 0.000 0.679 237 A CB -0.149 18.866 19.000 0.024 0.000 0.795 237 A HN 0.718 nan 8.150 nan 0.000 0.458 238 E N -1.119 119.031 120.200 -0.083 0.000 2.498 238 E HA 0.108 4.458 4.350 -0.000 0.000 0.203 238 E C 1.439 177.987 176.600 -0.087 0.000 1.013 238 E CA -0.230 56.132 56.400 -0.063 0.000 0.927 238 E CB 0.067 29.742 29.700 -0.041 0.000 1.012 238 E HN 0.443 nan 8.360 nan 0.000 0.482 239 L N 1.875 123.009 121.223 -0.147 0.000 2.051 239 L HA -0.249 4.090 4.340 -0.000 0.000 0.214 239 L C 1.821 178.626 176.870 -0.108 0.000 1.076 239 L CA 1.988 56.729 54.840 -0.164 0.000 0.758 239 L CB -0.043 41.875 42.059 -0.236 0.000 0.890 239 L HN 0.062 nan 8.230 nan 0.000 0.433 240 E N -1.842 118.329 120.200 -0.048 0.000 2.170 240 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 240 E C 1.947 178.595 176.600 0.080 0.000 0.981 240 E CA 1.190 57.623 56.400 0.056 0.000 0.830 240 E CB -0.076 29.718 29.700 0.156 0.000 0.775 240 E HN 0.512 nan 8.360 nan 0.000 0.470 241 T N 0.997 115.572 114.554 0.036 0.000 2.746 241 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 241 T C 2.097 176.815 174.700 0.031 0.000 1.039 241 T CA 0.964 63.082 62.100 0.030 0.000 1.142 241 T CB -0.104 68.769 68.868 0.007 0.000 0.866 241 T HN -0.023 nan 8.240 nan 0.000 0.444 242 V N 1.287 121.200 119.914 -0.000 0.000 2.358 242 V HA -0.056 4.064 4.120 -0.000 0.000 0.246 242 V C 2.863 178.960 176.094 0.004 0.000 1.047 242 V CA 1.842 64.149 62.300 0.012 0.000 1.035 242 V CB -1.357 30.420 31.823 -0.077 0.000 0.658 242 V HN 0.579 nan 8.190 nan 0.000 0.452 243 G N -0.022 108.736 108.800 -0.070 0.000 2.446 243 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 243 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 243 G C 1.598 176.555 174.900 0.095 0.000 1.168 243 G CA 1.085 46.158 45.100 -0.046 0.000 0.771 243 G HN 0.472 nan 8.290 nan 0.000 0.551 244 L N -0.068 121.213 121.223 0.095 0.000 2.141 244 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 244 L C 2.894 179.791 176.870 0.045 0.000 1.094 244 L CA 1.303 56.171 54.840 0.046 0.000 0.763 244 L CB -0.223 41.808 42.059 -0.046 0.000 0.908 244 L HN 0.282 nan 8.230 nan 0.000 0.437 245 Q N -0.482 119.386 119.800 0.114 0.000 2.083 245 Q HA -0.201 4.138 4.340 -0.000 0.000 0.198 245 Q C 1.923 178.028 176.000 0.175 0.000 0.969 245 Q CA 1.767 57.642 55.803 0.120 0.000 0.838 245 Q CB -0.343 28.481 28.738 0.144 0.000 0.900 245 Q HN 0.355 nan 8.270 nan 0.000 0.436 246 W N 0.506 121.785 121.300 -0.034 0.000 2.335 246 W HA -0.076 4.583 4.660 -0.001 0.000 0.311 246 W C 2.464 178.966 176.519 -0.027 0.000 1.213 246 W CA 1.692 59.020 57.345 -0.028 0.000 1.274 246 W CB -1.105 28.341 29.460 -0.023 0.000 1.148 246 W HN 0.330 nan 8.180 nan 0.000 0.498 247 A N 0.011 122.957 122.820 0.211 0.000 1.933 247 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 247 A C 2.136 179.739 177.584 0.032 0.000 1.175 247 A CA 2.410 54.510 52.037 0.106 0.000 0.628 247 A CB -1.209 17.842 19.000 0.085 0.000 0.814 247 A HN 0.169 nan 8.150 nan 0.000 0.444 248 A N -0.198 122.623 122.820 0.002 0.000 1.933 248 A HA -0.162 4.157 4.320 -0.000 0.000 0.218 248 A C 1.921 179.483 177.584 -0.037 0.000 1.175 248 A CA 1.638 53.652 52.037 -0.038 0.000 0.628 248 A CB -0.458 18.507 19.000 -0.058 0.000 0.814 248 A HN 0.639 nan 8.150 nan 0.000 0.444 249 E N -0.398 119.776 120.200 -0.045 0.000 2.072 249 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 249 E C 1.856 178.421 176.600 -0.059 0.000 0.985 249 E CA 1.098 57.450 56.400 -0.079 0.000 0.801 249 E CB -0.258 29.346 29.700 -0.159 0.000 0.750 249 E HN 0.690 nan 8.360 nan 0.000 0.452 250 I N 1.683 122.233 120.570 -0.033 0.000 2.226 250 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 250 I C 1.886 177.997 176.117 -0.010 0.000 1.100 250 I CA 0.796 62.088 61.300 -0.012 0.000 1.374 250 I CB -0.191 37.824 38.000 0.025 0.000 1.057 250 I HN 0.074 nan 8.210 nan 0.000 0.413 251 N N 0.825 119.520 118.700 -0.009 0.000 2.457 251 N HA -0.002 4.738 4.740 -0.000 0.000 0.180 251 N C 1.686 177.186 175.510 -0.018 0.000 1.050 251 N CA 1.016 54.060 53.050 -0.010 0.000 0.906 251 N CB -0.032 38.448 38.487 -0.011 0.000 0.968 251 N HN 0.305 nan 8.380 nan 0.000 0.445 252 A N 0.530 123.334 122.820 -0.025 0.000 2.168 252 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 252 A C 1.036 178.605 177.584 -0.024 0.000 1.152 252 A CA 0.777 52.797 52.037 -0.027 0.000 0.716 252 A CB 0.068 19.046 19.000 -0.035 0.000 0.794 252 A HN 0.133 nan 8.150 nan 0.000 0.465 253 K N -0.378 120.009 120.400 -0.021 0.000 2.210 253 K HA 0.396 4.716 4.320 -0.000 0.000 0.236 253 K C 0.088 176.680 176.600 -0.014 0.000 1.016 253 K CA -0.459 55.816 56.287 -0.018 0.000 0.913 253 K CB 0.955 33.444 32.500 -0.018 0.000 1.141 253 K HN 0.091 nan 8.250 nan 0.000 0.462 254 S N 1.619 117.311 115.700 -0.013 0.000 2.555 254 S HA 0.040 4.510 4.470 -0.000 0.000 0.293 254 S C -1.786 172.806 174.600 -0.014 0.000 1.248 254 S CA -1.148 57.044 58.200 -0.013 0.000 1.096 254 S CB 0.209 63.401 63.200 -0.013 0.000 0.881 254 S HN 0.258 nan 8.310 nan 0.000 0.498 255 P HA -0.134 nan 4.420 nan 0.000 0.217 255 P C 1.487 178.771 177.300 -0.026 0.000 1.150 255 P CA 0.934 64.023 63.100 -0.019 0.000 0.832 255 P CB 0.045 31.736 31.700 -0.014 0.000 0.787 256 Q N -0.118 119.669 119.800 -0.023 0.000 2.061 256 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 256 Q C 2.042 178.024 176.000 -0.030 0.000 0.984 256 Q CA 2.035 57.821 55.803 -0.028 0.000 0.846 256 Q CB -0.702 28.021 28.738 -0.024 0.000 0.902 256 Q HN 0.109 nan 8.270 nan 0.000 0.421 257 A N 0.431 123.239 122.820 -0.020 0.000 1.933 257 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 257 A C 2.030 179.610 177.584 -0.007 0.000 1.175 257 A CA 1.356 53.386 52.037 -0.010 0.000 0.628 257 A CB -0.468 18.529 19.000 -0.006 0.000 0.814 257 A HN 0.444 nan 8.150 nan 0.000 0.444 258 Q N -0.598 119.194 119.800 -0.015 0.000 2.084 258 Q HA -0.185 4.154 4.340 -0.000 0.000 0.202 258 Q C 2.231 178.195 176.000 -0.060 0.000 0.978 258 Q CA 1.721 57.515 55.803 -0.014 0.000 0.844 258 Q CB -0.357 28.372 28.738 -0.016 0.000 0.898 258 Q HN 0.754 nan 8.270 nan 0.000 0.426 259 R N -0.158 120.280 120.500 -0.103 0.000 2.073 259 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 259 R C 2.258 178.422 176.300 -0.226 0.000 1.134 259 R CA 1.254 57.216 56.100 -0.230 0.000 0.952 259 R CB 0.035 30.253 30.300 -0.138 0.000 0.850 259 R HN 0.139 nan 8.270 nan 0.000 0.433 260 M N 0.281 119.850 119.600 -0.051 0.000 2.132 260 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 260 M C 2.273 178.691 176.300 0.197 0.000 1.065 260 M CA 1.448 56.792 55.300 0.074 0.000 1.122 260 M CB -0.801 31.816 32.600 0.028 0.000 1.365 260 M HN 0.217 nan 8.290 nan 0.000 0.411 261 L N -0.155 121.113 121.223 0.075 0.000 2.056 261 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 261 L C 2.630 179.589 176.870 0.148 0.000 1.078 261 L CA 1.247 56.114 54.840 0.045 0.000 0.749 261 L CB -0.636 41.469 42.059 0.076 0.000 0.901 261 L HN 0.298 nan 8.230 nan 0.000 0.433 262 K N 0.341 120.807 120.400 0.111 0.000 2.032 262 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 262 K C 2.072 178.812 176.600 0.234 0.000 1.048 262 K CA 1.802 58.170 56.287 0.135 0.000 0.927 262 K CB -0.248 32.149 32.500 -0.171 0.000 0.712 262 K HN 0.170 nan 8.250 nan 0.000 0.441 263 F N 0.210 120.311 119.950 0.252 0.000 2.325 263 F HA -0.062 4.465 4.527 0.000 0.000 0.299 263 F C 2.395 178.339 175.800 0.241 0.000 1.090 263 F CA 0.120 58.290 58.000 0.283 0.000 1.392 263 F CB -0.051 39.147 39.000 0.329 0.000 1.053 263 F HN 0.182 nan 8.300 nan 0.000 0.521 264 A N 0.233 123.241 122.820 0.314 0.000 1.930 264 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 264 A C 1.865 179.372 177.584 -0.128 0.000 1.175 264 A CA 1.222 53.155 52.037 -0.174 0.000 0.627 264 A CB -1.175 17.656 19.000 -0.281 0.000 0.815 264 A HN 0.365 nan 8.150 nan 0.000 0.443 265 F N 0.398 120.403 119.950 0.092 0.000 2.186 265 F HA -0.133 4.394 4.527 0.000 0.000 0.299 265 F C 2.197 178.075 175.800 0.129 0.000 1.090 265 F CA 1.147 59.205 58.000 0.096 0.000 1.307 265 F CB -0.205 38.863 39.000 0.113 0.000 1.019 265 F HN 0.189 nan 8.300 nan 0.000 0.489 266 N N 0.435 119.350 118.700 0.358 0.000 2.331 266 N HA -0.103 4.637 4.740 -0.000 0.000 0.180 266 N C 1.942 177.566 175.510 0.189 0.000 1.019 266 N CA 0.474 53.697 53.050 0.287 0.000 0.881 266 N CB -0.499 38.194 38.487 0.343 0.000 0.972 266 N HN 0.281 nan 8.380 nan 0.000 0.435 267 L N 0.627 121.921 121.223 0.119 0.000 1.951 267 L HA -0.208 4.132 4.340 -0.000 0.000 0.222 267 L C 1.914 178.799 176.870 0.025 0.000 1.078 267 L CA 1.464 56.322 54.840 0.031 0.000 0.778 267 L CB -0.359 41.624 42.059 -0.127 0.000 0.893 267 L HN 0.122 nan 8.230 nan 0.000 0.436 268 L N -0.574 120.655 121.223 0.011 0.000 2.046 268 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 268 L C 2.260 179.158 176.870 0.046 0.000 1.077 268 L CA 1.196 56.044 54.840 0.015 0.000 0.747 268 L CB -0.716 41.345 42.059 0.004 0.000 0.896 268 L HN 0.355 nan 8.230 nan 0.000 0.432 269 D N -0.071 120.381 120.400 0.086 0.000 2.178 269 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 269 D C 1.295 177.643 176.300 0.080 0.000 0.980 269 D CA 1.145 55.204 54.000 0.098 0.000 0.842 269 D CB -0.158 40.740 40.800 0.162 0.000 0.948 269 D HN 0.290 nan 8.370 nan 0.000 0.472 270 D N -0.285 120.176 120.400 0.101 0.000 2.328 270 D HA 0.194 4.834 4.640 -0.000 0.000 0.226 270 D C 1.491 177.824 176.300 0.054 0.000 1.066 270 D CA 0.497 54.563 54.000 0.109 0.000 0.861 270 D CB 0.303 41.208 40.800 0.174 0.000 0.912 270 D HN 0.170 nan 8.370 nan 0.000 0.521 271 G N 1.254 110.072 108.800 0.031 0.000 2.596 271 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.295 271 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.295 271 G C 1.091 175.987 174.900 -0.007 0.000 1.240 271 G CA 0.274 45.380 45.100 0.010 0.000 0.985 271 G HN 0.344 nan 8.290 nan 0.000 0.555 272 L N 0.423 121.637 121.223 -0.014 0.000 2.191 272 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 272 L C 3.147 179.979 176.870 -0.062 0.000 1.103 272 L CA 1.287 56.109 54.840 -0.031 0.000 0.769 272 L CB -0.599 41.444 42.059 -0.027 0.000 0.908 272 L HN 0.410 nan 8.230 nan 0.000 0.438 273 V N -0.083 119.790 119.914 -0.069 0.000 2.307 273 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 273 V C 2.639 178.612 176.094 -0.200 0.000 1.045 273 V CA 1.944 64.145 62.300 -0.166 0.000 1.024 273 V CB -1.271 30.463 31.823 -0.148 0.000 0.651 273 V HN 0.547 nan 8.190 nan 0.000 0.449 274 G N -0.923 107.825 108.800 -0.087 0.000 2.446 274 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.217 274 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.217 274 G C 1.556 176.429 174.900 -0.045 0.000 1.168 274 G CA 1.119 46.194 45.100 -0.041 0.000 0.771 274 G HN 0.546 nan 8.290 nan 0.000 0.551 275 Q N -0.369 119.410 119.800 -0.035 0.000 2.124 275 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 275 Q C 2.515 178.494 176.000 -0.035 0.000 0.977 275 Q CA 1.600 57.401 55.803 -0.004 0.000 0.850 275 Q CB -0.254 28.479 28.738 -0.008 0.000 0.901 275 Q HN 0.664 nan 8.270 nan 0.000 0.429 276 Q N 0.046 119.781 119.800 -0.109 0.000 2.084 276 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 276 Q C 2.073 177.937 176.000 -0.226 0.000 0.978 276 Q CA 1.445 57.157 55.803 -0.151 0.000 0.844 276 Q CB -0.041 28.585 28.738 -0.186 0.000 0.898 276 Q HN 0.496 nan 8.270 nan 0.000 0.426 277 L N -0.466 120.545 121.223 -0.353 0.000 2.072 277 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 277 L C 2.347 178.912 176.870 -0.508 0.000 1.079 277 L CA 0.980 55.433 54.840 -0.645 0.000 0.752 277 L CB -0.445 40.946 42.059 -1.113 0.000 0.906 277 L HN 0.233 nan 8.230 nan 0.000 0.436 278 F N 0.650 120.402 119.950 -0.330 0.000 2.113 278 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 278 F C 2.442 178.210 175.800 -0.053 0.000 1.103 278 F CA 1.251 59.207 58.000 -0.073 0.000 1.248 278 F CB -0.235 38.768 39.000 0.004 0.000 0.999 278 F HN -0.010 nan 8.300 nan 0.000 0.475 279 A N 0.174 123.012 122.820 0.030 0.000 1.972 279 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 279 A C 2.469 179.980 177.584 -0.121 0.000 1.169 279 A CA 1.550 53.564 52.037 -0.039 0.000 0.635 279 A CB -1.805 17.201 19.000 0.010 0.000 0.810 279 A HN 0.506 nan 8.150 nan 0.000 0.446 280 G N -0.381 108.331 108.800 -0.146 0.000 2.440 280 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 280 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 280 G C 1.390 176.210 174.900 -0.132 0.000 1.154 280 G CA 1.057 46.073 45.100 -0.139 0.000 0.767 280 G HN 0.477 nan 8.290 nan 0.000 0.552 281 E N 0.858 120.959 120.200 -0.165 0.000 2.107 281 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 281 E C 2.921 179.403 176.600 -0.197 0.000 0.982 281 E CA 0.910 57.224 56.400 -0.143 0.000 0.809 281 E CB -0.612 29.028 29.700 -0.100 0.000 0.756 281 E HN 0.356 nan 8.360 nan 0.000 0.459 282 A N 0.844 123.495 122.820 -0.282 0.000 1.908 282 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 282 A C 2.457 179.978 177.584 -0.105 0.000 1.181 282 A CA 2.141 54.052 52.037 -0.209 0.000 0.627 282 A CB -0.950 17.940 19.000 -0.183 0.000 0.818 282 A HN 0.240 nan 8.150 nan 0.000 0.445 283 T N -0.908 113.595 114.554 -0.086 0.000 2.746 283 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 283 T C 2.078 176.773 174.700 -0.009 0.000 1.039 283 T CA 1.458 63.533 62.100 -0.041 0.000 1.142 283 T CB -0.243 68.598 68.868 -0.046 0.000 0.866 283 T HN 0.537 nan 8.240 nan 0.000 0.444 284 R N 0.521 120.997 120.500 -0.039 0.000 2.083 284 R HA -0.059 4.281 4.340 -0.000 0.000 0.237 284 R C 2.414 178.726 176.300 0.020 0.000 1.137 284 R CA 1.303 57.388 56.100 -0.025 0.000 0.951 284 R CB -0.506 29.763 30.300 -0.053 0.000 0.851 284 R HN 0.377 nan 8.270 nan 0.000 0.434 285 L N 0.139 121.350 121.223 -0.019 0.000 2.012 285 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 285 L C 2.765 179.638 176.870 0.005 0.000 1.073 285 L CA 1.498 56.328 54.840 -0.016 0.000 0.748 285 L CB -0.649 41.377 42.059 -0.055 0.000 0.891 285 L HN 0.318 nan 8.230 nan 0.000 0.431 286 A N -0.796 122.022 122.820 -0.003 0.000 1.908 286 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 286 A C 2.203 179.794 177.584 0.012 0.000 1.181 286 A CA 1.654 53.682 52.037 -0.014 0.000 0.627 286 A CB -1.037 17.945 19.000 -0.029 0.000 0.818 286 A HN 0.492 nan 8.150 nan 0.000 0.445 287 Y N 0.026 120.291 120.300 -0.057 0.000 2.241 287 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 287 Y C 2.279 178.157 175.900 -0.035 0.000 1.166 287 Y CA 2.148 60.221 58.100 -0.045 0.000 1.203 287 Y CB -0.254 38.182 38.460 -0.041 0.000 0.977 287 Y HN 0.309 nan 8.280 nan 0.000 0.529 288 M N -0.114 119.564 119.600 0.129 0.000 2.476 288 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 288 M C 0.912 177.203 176.300 -0.015 0.000 1.079 288 M CA 0.983 56.326 55.300 0.071 0.000 1.104 288 M CB -0.477 32.163 32.600 0.067 0.000 1.409 288 M HN 0.217 nan 8.290 nan 0.000 0.467 289 T N -2.107 112.413 114.554 -0.055 0.000 2.828 289 T HA 0.061 4.411 4.350 -0.000 0.000 0.290 289 T C 0.649 175.288 174.700 -0.102 0.000 1.019 289 T CA -0.716 61.343 62.100 -0.069 0.000 1.031 289 T CB 0.968 69.778 68.868 -0.096 0.000 1.001 289 T HN 0.073 nan 8.240 nan 0.000 0.531 290 D N 0.146 120.509 120.400 -0.062 0.000 2.117 290 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 290 D C 1.846 178.000 176.300 -0.244 0.000 0.987 290 D CA 1.401 55.395 54.000 -0.010 0.000 0.829 290 D CB -0.349 40.593 40.800 0.235 0.000 0.961 290 D HN 0.906 nan 8.370 nan 0.000 0.460 291 E N 0.804 120.541 120.200 -0.772 0.000 2.070 291 E HA -0.227 4.122 4.350 -0.000 0.000 0.197 291 E C 1.950 178.372 176.600 -0.297 0.000 1.004 291 E CA 1.418 57.098 56.400 -1.201 0.000 0.805 291 E CB -0.020 29.005 29.700 -1.125 0.000 0.744 291 E HN 0.188 nan 8.360 nan 0.000 0.451 292 A N 0.329 123.009 122.820 -0.234 0.000 1.930 292 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 292 A C 2.403 179.892 177.584 -0.159 0.000 1.175 292 A CA 1.223 53.164 52.037 -0.160 0.000 0.627 292 A CB -0.531 18.328 19.000 -0.234 0.000 0.815 292 A HN 0.235 nan 8.150 nan 0.000 0.443 293 V N 0.250 120.071 119.914 -0.154 0.000 2.255 293 V HA -0.293 3.826 4.120 -0.000 0.000 0.247 293 V C 2.649 178.728 176.094 -0.025 0.000 1.051 293 V CA 2.601 64.840 62.300 -0.102 0.000 1.018 293 V CB -0.693 31.103 31.823 -0.044 0.000 0.641 293 V HN 0.794 nan 8.190 nan 0.000 0.445 294 E N 0.858 121.078 120.200 0.034 0.000 2.049 294 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 294 E C 2.196 178.789 176.600 -0.012 0.000 1.007 294 E CA 2.011 58.444 56.400 0.054 0.000 0.809 294 E CB -1.088 28.734 29.700 0.203 0.000 0.749 294 E HN 0.443 nan 8.360 nan 0.000 0.450 295 G N 0.433 109.295 108.800 0.103 0.000 2.574 295 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.220 295 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.220 295 G C 1.822 176.784 174.900 0.103 0.000 1.173 295 G CA 1.233 46.461 45.100 0.213 0.000 0.772 295 G HN 0.279 nan 8.290 nan 0.000 0.585 296 R N -0.154 120.369 120.500 0.037 0.000 2.081 296 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 296 R C 2.312 178.666 176.300 0.090 0.000 1.131 296 R CA 1.505 57.623 56.100 0.030 0.000 0.960 296 R CB -0.205 30.056 30.300 -0.066 0.000 0.856 296 R HN 0.255 nan 8.270 nan 0.000 0.436 297 D N -0.045 120.380 120.400 0.042 0.000 2.144 297 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 297 D C 1.671 177.991 176.300 0.032 0.000 0.978 297 D CA 1.280 55.302 54.000 0.037 0.000 0.833 297 D CB -0.150 40.660 40.800 0.015 0.000 0.961 297 D HN 0.256 nan 8.370 nan 0.000 0.470 298 A N 0.450 123.277 122.820 0.012 0.000 1.858 298 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 298 A C 2.151 179.768 177.584 0.056 0.000 1.190 298 A CA 1.115 53.145 52.037 -0.012 0.000 0.617 298 A CB -1.171 17.773 19.000 -0.094 0.000 0.827 298 A HN 0.270 nan 8.150 nan 0.000 0.443 299 F N 0.355 120.291 119.950 -0.023 0.000 2.091 299 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 299 F C 2.004 177.803 175.800 -0.002 0.000 1.103 299 F CA 1.840 59.839 58.000 -0.001 0.000 1.228 299 F CB -0.140 38.871 39.000 0.019 0.000 0.984 299 F HN 0.177 nan 8.300 nan 0.000 0.477 300 L N 0.396 121.708 121.223 0.149 0.000 1.948 300 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 300 L C 1.764 178.603 176.870 -0.052 0.000 1.074 300 L CA 1.860 56.725 54.840 0.042 0.000 0.753 300 L CB -1.051 41.068 42.059 0.100 0.000 0.888 300 L HN 0.255 nan 8.230 nan 0.000 0.432 301 Q N 0.378 120.163 119.800 -0.026 0.000 2.362 301 Q HA -0.087 4.253 4.340 -0.000 0.000 0.210 301 Q C -0.150 175.809 176.000 -0.068 0.000 0.924 301 Q CA -0.005 55.773 55.803 -0.042 0.000 0.982 301 Q CB -0.288 28.434 28.738 -0.027 0.000 1.028 301 Q HN 0.302 nan 8.270 nan 0.000 0.482 302 K N 0.971 121.305 120.400 -0.111 0.000 3.421 302 K HA -0.285 4.035 4.320 -0.000 0.000 0.268 302 K C -0.487 176.061 176.600 -0.088 0.000 0.840 302 K CA 0.784 56.992 56.287 -0.132 0.000 0.627 302 K CB -1.513 30.907 32.500 -0.133 0.000 1.561 302 K HN 0.397 nan 8.250 nan 0.000 0.458 303 R N -1.071 119.386 120.500 -0.072 0.000 2.888 303 R HA 0.559 4.899 4.340 -0.000 0.000 0.266 303 R C -2.907 173.353 176.300 -0.066 0.000 1.020 303 R CA -2.334 53.727 56.100 -0.064 0.000 0.963 303 R CB 0.345 30.606 30.300 -0.065 0.000 1.197 303 R HN -0.208 nan 8.270 nan 0.000 0.481 304 P HA 0.095 nan 4.420 nan 0.000 0.267 304 P C -2.306 174.884 177.300 -0.183 0.000 1.205 304 P CA -0.938 62.109 63.100 -0.089 0.000 0.765 304 P CB -0.016 31.643 31.700 -0.068 0.000 0.828 305 P HA 0.053 nan 4.420 nan 0.000 0.266 305 P C -0.524 176.370 177.300 -0.676 0.000 1.195 305 P CA 0.422 63.142 63.100 -0.632 0.000 0.768 305 P CB 0.630 31.629 31.700 -1.168 0.000 0.838 306 D N 2.377 122.459 120.400 -0.530 0.000 2.467 306 D HA 0.095 4.734 4.640 -0.000 0.000 0.220 306 D C 0.534 176.696 176.300 -0.231 0.000 1.103 306 D CA -0.034 53.769 54.000 -0.329 0.000 0.886 306 D CB 0.213 40.904 40.800 -0.181 0.000 1.025 306 D HN 0.464 nan 8.370 nan 0.000 0.514 307 W N 1.121 122.499 121.300 0.130 0.000 2.905 307 W HA -0.115 4.545 4.660 -0.000 0.000 0.251 307 W C 2.394 178.956 176.519 0.073 0.000 1.305 307 W CA -0.140 57.356 57.345 0.252 0.000 1.465 307 W CB -0.051 29.529 29.460 0.199 0.000 1.122 307 W HN 0.299 nan 8.180 nan 0.000 0.659 308 S N 1.068 116.830 115.700 0.103 0.000 2.392 308 S HA -0.219 4.250 4.470 -0.000 0.000 0.232 308 S C -0.455 174.047 174.600 -0.164 0.000 1.041 308 S CA 1.238 59.429 58.200 -0.013 0.000 1.026 308 S CB -2.062 61.113 63.200 -0.041 0.000 0.845 308 S HN 0.134 nan 8.310 nan 0.000 0.465 309 P HA 0.150 nan 4.420 nan 0.000 0.234 309 P C -0.384 176.544 177.300 -0.621 0.000 1.167 309 P CA 0.575 63.288 63.100 -0.646 0.000 0.763 309 P CB -0.345 30.757 31.700 -0.997 0.000 0.835 310 F N 0.499 120.493 119.950 0.073 0.000 2.434 310 F HA 0.393 4.920 4.527 -0.000 0.000 0.355 310 F C -2.033 173.728 175.800 -0.065 0.000 1.115 310 F CA -2.791 55.237 58.000 0.047 0.000 1.010 310 F CB 0.769 39.852 39.000 0.138 0.000 1.234 310 F HN -0.273 nan 8.300 nan 0.000 0.439 311 P HA 0.133 nan 4.420 nan 0.000 0.271 311 P C -0.426 176.685 177.300 -0.315 0.000 1.233 311 P CA -0.567 62.347 63.100 -0.309 0.000 0.789 311 P CB 0.692 32.011 31.700 -0.635 0.000 0.951 312 R N 1.298 121.698 120.500 -0.167 0.000 2.870 312 R HA 0.219 4.559 4.340 -0.000 0.000 0.254 312 R C -0.459 175.879 176.300 0.064 0.000 1.392 312 R CA -0.196 55.881 56.100 -0.038 0.000 1.322 312 R CB -1.146 29.160 30.300 0.010 0.000 1.205 312 R HN 0.455 nan 8.270 nan 0.000 0.597 313 Y N 3.108 123.490 120.300 0.138 0.000 2.610 313 Y HA 0.006 4.556 4.550 0.000 0.000 0.332 313 Y C 0.587 176.600 175.900 0.190 0.000 1.201 313 Y CA 0.264 58.435 58.100 0.119 0.000 1.465 313 Y CB 0.340 38.816 38.460 0.026 0.000 1.283 313 Y HN 0.382 nan 8.280 nan 0.000 0.563 314 F N 0.000 120.060 119.950 0.183 0.000 2.286 314 F HA 0.000 4.527 4.527 0.000 0.000 0.279 314 F CA 0.000 58.060 58.000 0.099 0.000 1.383 314 F CB 0.000 39.036 39.000 0.060 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574