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 2puc_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SLKVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLEANT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.753 174.700 0.089 0.000 1.109 3 T CA 0.000 62.229 62.100 0.216 0.000 1.349 3 T CB 0.000 68.930 68.868 0.103 0.000 0.612 4 I N 1.289 121.904 120.570 0.075 0.000 2.248 4 I HA -0.175 3.994 4.170 -0.001 0.000 0.248 4 I C 2.248 178.268 176.117 -0.162 0.000 1.107 4 I CA 1.740 62.926 61.300 -0.191 0.000 1.373 4 I CB -0.052 37.897 38.000 -0.085 0.000 1.055 4 I HN 0.646 nan 8.210 nan 0.000 0.418 5 K N 0.609 120.966 120.400 -0.071 0.000 2.057 5 K HA -0.203 4.116 4.320 -0.001 0.000 0.207 5 K C 1.579 178.140 176.600 -0.065 0.000 1.049 5 K CA 1.883 58.135 56.287 -0.059 0.000 0.931 5 K CB -0.095 32.389 32.500 -0.027 0.000 0.714 5 K HN 0.396 nan 8.250 nan 0.000 0.440 6 D N -0.089 120.279 120.400 -0.053 0.000 2.178 6 D HA -0.123 4.516 4.640 -0.001 0.000 0.202 6 D C 1.861 178.111 176.300 -0.083 0.000 0.974 6 D CA 1.037 55.011 54.000 -0.044 0.000 0.841 6 D CB -0.267 40.530 40.800 -0.005 0.000 0.953 6 D HN 0.044 nan 8.370 nan 0.000 0.478 7 V N 1.580 121.397 119.914 -0.162 0.000 2.307 7 V HA -0.148 3.971 4.120 -0.001 0.000 0.245 7 V C 2.692 178.685 176.094 -0.170 0.000 1.045 7 V CA 1.552 63.725 62.300 -0.213 0.000 1.024 7 V CB -1.166 30.402 31.823 -0.425 0.000 0.651 7 V HN 0.165 nan 8.190 nan 0.000 0.449 8 A N 0.063 122.783 122.820 -0.166 0.000 1.948 8 A HA -0.304 4.016 4.320 -0.001 0.000 0.220 8 A C 2.344 179.876 177.584 -0.087 0.000 1.177 8 A CA 2.468 54.429 52.037 -0.127 0.000 0.636 8 A CB -0.542 18.393 19.000 -0.109 0.000 0.815 8 A HN 0.539 nan 8.150 nan 0.000 0.449 9 K N -1.017 119.340 120.400 -0.071 0.000 2.057 9 K HA -0.087 4.233 4.320 -0.001 0.000 0.206 9 K C 2.295 178.870 176.600 -0.042 0.000 1.050 9 K CA 1.395 57.653 56.287 -0.048 0.000 0.935 9 K CB -0.116 32.362 32.500 -0.036 0.000 0.715 9 K HN 0.387 nan 8.250 nan 0.000 0.439 10 R N -0.209 120.263 120.500 -0.047 0.000 2.152 10 R HA -0.047 4.293 4.340 -0.001 0.000 0.232 10 R C 1.513 177.790 176.300 -0.038 0.000 1.117 10 R CA 1.421 57.500 56.100 -0.034 0.000 0.981 10 R CB -0.013 30.269 30.300 -0.031 0.000 0.870 10 R HN 0.206 nan 8.270 nan 0.000 0.451 11 A N 0.385 123.170 122.820 -0.058 0.000 2.220 11 A HA 0.077 4.397 4.320 -0.001 0.000 0.211 11 A C -0.065 177.488 177.584 -0.052 0.000 1.176 11 A CA 0.274 52.274 52.037 -0.060 0.000 0.834 11 A CB -0.434 18.510 19.000 -0.094 0.000 0.868 11 A HN 0.662 nan 8.150 nan 0.000 0.488 12 N N -1.424 117.248 118.700 -0.047 0.000 2.696 12 N HA -0.086 4.653 4.740 -0.001 0.000 0.256 12 N C -0.280 175.205 175.510 -0.042 0.000 1.031 12 N CA 0.529 53.556 53.050 -0.038 0.000 0.730 12 N CB -2.377 36.094 38.487 -0.027 0.000 0.894 12 N HN 1.124 nan 8.380 nan 0.000 0.544 13 V N -4.568 115.314 119.914 -0.054 0.000 3.181 13 V HA 0.896 5.016 4.120 -0.001 0.000 0.308 13 V C 0.378 176.438 176.094 -0.056 0.000 1.214 13 V CA -0.591 61.676 62.300 -0.055 0.000 1.053 13 V CB 1.712 33.491 31.823 -0.073 0.000 1.069 13 V HN 0.493 nan 8.190 nan 0.000 0.441 14 S N 0.003 115.676 115.700 -0.046 0.000 2.617 14 S HA 0.319 4.789 4.470 -0.001 0.000 0.269 14 S C 1.314 175.879 174.600 -0.058 0.000 1.292 14 S CA 0.302 58.477 58.200 -0.042 0.000 1.010 14 S CB 1.044 64.232 63.200 -0.021 0.000 0.944 14 S HN 1.755 nan 8.310 nan 0.000 0.536 15 T N -0.545 113.973 114.554 -0.061 0.000 2.759 15 T HA -0.159 4.191 4.350 -0.001 0.000 0.269 15 T C 1.761 176.418 174.700 -0.072 0.000 1.042 15 T CA 1.865 63.916 62.100 -0.082 0.000 1.140 15 T CB -1.689 67.138 68.868 -0.069 0.000 0.864 15 T HN 0.714 nan 8.240 nan 0.000 0.455 16 T N 1.957 116.492 114.554 -0.032 0.000 2.635 16 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 16 T C 2.201 176.947 174.700 0.077 0.000 1.040 16 T CA 2.004 64.112 62.100 0.014 0.000 1.156 16 T CB -1.253 67.659 68.868 0.073 0.000 0.863 16 T HN 0.485 nan 8.240 nan 0.000 0.430 17 T N 1.874 116.455 114.554 0.044 0.000 2.652 17 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 17 T C 2.221 176.889 174.700 -0.054 0.000 1.039 17 T CA 1.312 63.423 62.100 0.019 0.000 1.153 17 T CB -0.691 68.150 68.868 -0.045 0.000 0.863 17 T HN 0.158 nan 8.240 nan 0.000 0.428 18 V N 1.346 121.185 119.914 -0.124 0.000 2.282 18 V HA -0.212 3.907 4.120 -0.001 0.000 0.249 18 V C 2.708 178.682 176.094 -0.201 0.000 1.057 18 V CA 2.229 64.401 62.300 -0.214 0.000 1.032 18 V CB -0.944 30.730 31.823 -0.247 0.000 0.645 18 V HN 0.555 nan 8.190 nan 0.000 0.447 19 S N -1.494 114.110 115.700 -0.160 0.000 2.399 19 S HA -0.241 4.229 4.470 -0.001 0.000 0.231 19 S C 2.005 176.491 174.600 -0.190 0.000 1.022 19 S CA 1.431 59.526 58.200 -0.175 0.000 0.983 19 S CB -0.451 62.626 63.200 -0.205 0.000 0.803 19 S HN 0.727 nan 8.310 nan 0.000 0.480 20 H N 0.389 119.403 119.070 -0.094 0.000 2.395 20 H HA 0.008 4.563 4.556 -0.002 0.000 0.299 20 H C 2.433 177.705 175.328 -0.094 0.000 1.070 20 H CA 1.696 57.700 56.048 -0.073 0.000 1.356 20 H CB -0.551 29.173 29.762 -0.063 0.000 1.401 20 H HN 0.488 nan 8.280 nan 0.000 0.524 21 V N -0.180 119.701 119.914 -0.055 0.000 2.719 21 V HA -0.077 4.042 4.120 -0.001 0.000 0.252 21 V C 2.161 178.168 176.094 -0.145 0.000 1.065 21 V CA 1.055 63.270 62.300 -0.141 0.000 1.086 21 V CB -0.603 31.036 31.823 -0.305 0.000 0.700 21 V HN 0.222 nan 8.190 nan 0.000 0.467 22 I N 1.023 121.484 120.570 -0.182 0.000 2.439 22 I HA -0.068 4.102 4.170 -0.001 0.000 0.251 22 I C 1.561 177.701 176.117 0.038 0.000 1.139 22 I CA 1.714 62.956 61.300 -0.097 0.000 1.438 22 I CB -0.048 37.890 38.000 -0.104 0.000 1.085 22 I HN 0.452 nan 8.210 nan 0.000 0.427 23 N N 0.300 119.007 118.700 0.013 0.000 2.177 23 N HA 0.093 4.833 4.740 -0.001 0.000 0.218 23 N C -0.510 175.041 175.510 0.068 0.000 1.182 23 N CA -0.142 52.933 53.050 0.041 0.000 0.882 23 N CB 0.425 38.915 38.487 0.006 0.000 1.052 23 N HN -0.016 nan 8.380 nan 0.000 0.519 24 K N -0.533 119.916 120.400 0.082 0.000 3.177 24 K HA -0.227 4.092 4.320 -0.001 0.000 0.266 24 K C 0.355 177.025 176.600 0.116 0.000 0.937 24 K CA 0.943 57.287 56.287 0.095 0.000 0.702 24 K CB -2.151 30.405 32.500 0.094 0.000 1.365 24 K HN 0.179 nan 8.250 nan 0.000 0.466 25 T N -0.332 114.325 114.554 0.172 0.000 3.122 25 T HA 0.083 4.432 4.350 -0.001 0.000 0.250 25 T C 0.135 174.978 174.700 0.239 0.000 1.067 25 T CA 0.257 62.476 62.100 0.198 0.000 0.966 25 T CB -0.023 68.945 68.868 0.166 0.000 1.002 25 T HN 0.581 nan 8.240 nan 0.000 0.542 26 R N -0.532 120.069 120.500 0.167 0.000 2.824 26 R HA 0.292 4.631 4.340 -0.001 0.000 0.267 26 R C -1.754 174.565 176.300 0.031 0.000 1.035 26 R CA -0.890 55.220 56.100 0.016 0.000 0.887 26 R CB -0.196 29.930 30.300 -0.290 0.000 1.262 26 R HN 0.066 nan 8.270 nan 0.000 0.487 27 F N 3.364 123.275 119.950 -0.066 0.000 2.538 27 F HA 0.451 4.977 4.527 -0.001 0.000 0.371 27 F C -0.928 174.840 175.800 -0.052 0.000 1.087 27 F CA 0.496 58.473 58.000 -0.038 0.000 1.250 27 F CB 0.923 39.906 39.000 -0.028 0.000 1.110 27 F HN 0.232 nan 8.300 nan 0.000 0.570 28 V N 5.987 125.354 119.914 -0.912 0.000 2.735 28 V HA 0.655 4.774 4.120 -0.001 0.000 0.310 28 V C 0.063 175.552 176.094 -1.008 0.000 1.061 28 V CA -0.971 60.918 62.300 -0.685 0.000 0.913 28 V CB 1.414 33.033 31.823 -0.341 0.000 1.005 28 V HN 1.073 nan 8.190 nan 0.000 0.428 29 A N 2.005 124.513 122.820 -0.521 0.000 2.483 29 A HA 0.196 4.516 4.320 -0.001 0.000 0.238 29 A C 1.214 178.675 177.584 -0.205 0.000 1.070 29 A CA 0.234 52.105 52.037 -0.277 0.000 0.770 29 A CB -0.001 18.974 19.000 -0.042 0.000 1.008 29 A HN 1.018 nan 8.150 nan 0.000 0.497 30 E N 0.755 120.896 120.200 -0.098 0.000 2.021 30 E HA -0.227 4.123 4.350 -0.001 0.000 0.200 30 E C 1.675 178.266 176.600 -0.015 0.000 1.015 30 E CA 1.886 58.265 56.400 -0.034 0.000 0.824 30 E CB -0.106 29.606 29.700 0.020 0.000 0.762 30 E HN 0.870 nan 8.360 nan 0.000 0.454 31 E N -0.518 119.680 120.200 -0.004 0.000 2.086 31 E HA -0.242 4.108 4.350 -0.001 0.000 0.205 31 E C 2.138 178.728 176.600 -0.016 0.000 1.027 31 E CA 2.016 58.416 56.400 0.001 0.000 0.830 31 E CB -0.125 29.577 29.700 0.003 0.000 0.751 31 E HN 0.275 nan 8.360 nan 0.000 0.456 32 T N 0.435 114.963 114.554 -0.044 0.000 2.643 32 T HA -0.209 4.141 4.350 -0.001 0.000 0.264 32 T C 1.876 176.526 174.700 -0.084 0.000 1.045 32 T CA 1.767 63.827 62.100 -0.067 0.000 1.155 32 T CB -0.327 68.486 68.868 -0.091 0.000 0.863 32 T HN 0.312 nan 8.240 nan 0.000 0.420 33 R N 1.639 122.080 120.500 -0.098 0.000 2.139 33 R HA -0.126 4.213 4.340 -0.001 0.000 0.243 33 R C 1.803 178.118 176.300 0.024 0.000 1.145 33 R CA 2.178 58.222 56.100 -0.093 0.000 0.976 33 R CB -0.598 29.663 30.300 -0.064 0.000 0.866 33 R HN 0.490 nan 8.270 nan 0.000 0.449 34 N N 0.720 119.468 118.700 0.080 0.000 2.106 34 N HA -0.084 4.655 4.740 -0.001 0.000 0.188 34 N C 1.969 177.549 175.510 0.117 0.000 1.029 34 N CA 1.193 54.340 53.050 0.161 0.000 0.848 34 N CB -0.206 38.340 38.487 0.098 0.000 1.007 34 N HN 0.348 nan 8.380 nan 0.000 0.423 35 A N 0.989 123.828 122.820 0.031 0.000 1.892 35 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 35 A C 2.389 179.955 177.584 -0.030 0.000 1.188 35 A CA 1.512 53.551 52.037 0.002 0.000 0.631 35 A CB -1.049 17.936 19.000 -0.025 0.000 0.822 35 A HN 0.122 nan 8.150 nan 0.000 0.447 36 V N -2.265 117.581 119.914 -0.114 0.000 2.287 36 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 36 V C 2.261 178.229 176.094 -0.211 0.000 1.053 36 V CA 1.989 64.143 62.300 -0.244 0.000 1.027 36 V CB -1.144 30.426 31.823 -0.423 0.000 0.646 36 V HN 0.796 nan 8.190 nan 0.000 0.447 37 W N -0.081 121.194 121.300 -0.042 0.000 2.338 37 W HA -0.193 4.469 4.660 0.002 0.000 0.304 37 W C 2.624 179.124 176.519 -0.031 0.000 1.212 37 W CA 1.236 58.562 57.345 -0.032 0.000 1.264 37 W CB -0.409 29.034 29.460 -0.028 0.000 1.142 37 W HN 0.236 nan 8.180 nan 0.000 0.512 38 A N 0.683 123.639 122.820 0.226 0.000 1.849 38 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 38 A C 2.006 179.639 177.584 0.082 0.000 1.202 38 A CA 2.936 55.045 52.037 0.121 0.000 0.629 38 A CB -1.560 17.482 19.000 0.071 0.000 0.834 38 A HN 0.266 nan 8.150 nan 0.000 0.447 39 A N -0.131 122.710 122.820 0.035 0.000 1.873 39 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 39 A C 2.088 179.688 177.584 0.027 0.000 1.193 39 A CA 1.761 53.801 52.037 0.005 0.000 0.629 39 A CB -0.732 18.236 19.000 -0.054 0.000 0.826 39 A HN 0.512 nan 8.150 nan 0.000 0.447 40 I N -0.395 120.193 120.570 0.031 0.000 2.236 40 I HA -0.281 3.888 4.170 -0.001 0.000 0.249 40 I C 2.090 178.298 176.117 0.152 0.000 1.102 40 I CA 1.671 63.033 61.300 0.104 0.000 1.365 40 I CB -0.692 37.441 38.000 0.222 0.000 1.051 40 I HN 0.329 nan 8.210 nan 0.000 0.420 41 K N 0.925 121.403 120.400 0.130 0.000 2.076 41 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 41 K C 1.880 178.473 176.600 -0.013 0.000 1.051 41 K CA 1.068 57.377 56.287 0.037 0.000 0.949 41 K CB -0.383 32.124 32.500 0.012 0.000 0.726 41 K HN 0.452 nan 8.250 nan 0.000 0.443 42 E N 1.205 121.435 120.200 0.049 0.000 2.016 42 E HA 0.006 4.356 4.350 -0.001 0.000 0.190 42 E C 1.946 178.635 176.600 0.148 0.000 0.985 42 E CA 0.554 57.005 56.400 0.085 0.000 0.802 42 E CB -0.152 29.589 29.700 0.068 0.000 0.762 42 E HN 0.050 nan 8.360 nan 0.000 0.448 43 L N 0.536 121.832 121.223 0.121 0.000 2.551 43 L HA -0.100 4.239 4.340 -0.001 0.000 0.230 43 L C -0.107 176.921 176.870 0.263 0.000 1.163 43 L CA 0.751 55.684 54.840 0.155 0.000 0.826 43 L CB -1.100 41.023 42.059 0.107 0.000 0.943 43 L HN 0.413 nan 8.230 nan 0.000 0.452 44 H N -1.834 117.304 119.070 0.113 0.000 2.740 44 H HA -0.239 4.316 4.556 -0.001 0.000 0.327 44 H C -0.317 175.106 175.328 0.158 0.000 1.077 44 H CA 0.294 56.410 56.048 0.114 0.000 1.088 44 H CB -1.447 28.358 29.762 0.072 0.000 1.619 44 H HN 0.291 nan 8.280 nan 0.000 0.386 45 Y N 1.325 121.682 120.300 0.095 0.000 2.308 45 Y HA 0.489 5.038 4.550 -0.002 0.000 0.329 45 Y C -0.158 175.787 175.900 0.075 0.000 1.111 45 Y CA -0.279 57.867 58.100 0.077 0.000 1.179 45 Y CB 1.422 39.909 38.460 0.045 0.000 1.201 45 Y HN 0.342 nan 8.280 nan 0.000 0.483 46 S N 8.042 123.417 115.700 -0.542 0.000 2.707 46 S HA 0.503 4.972 4.470 -0.001 0.000 0.312 46 S C -2.877 171.166 174.600 -0.928 0.000 1.116 46 S CA -1.582 56.321 58.200 -0.494 0.000 1.078 46 S CB 0.549 63.626 63.200 -0.206 0.000 0.997 46 S HN 0.506 nan 8.310 nan 0.000 0.477 47 P HA 0.147 nan 4.420 nan 0.000 0.271 47 P C -0.822 176.316 177.300 -0.271 0.000 1.220 47 P CA -0.125 62.617 63.100 -0.596 0.000 0.768 47 P CB 0.755 32.386 31.700 -0.115 0.000 0.848 48 S N 2.712 118.315 115.700 -0.162 0.000 2.481 48 S HA 0.342 4.811 4.470 -0.001 0.000 0.276 48 S C 1.377 175.941 174.600 -0.060 0.000 1.247 48 S CA -0.094 58.051 58.200 -0.092 0.000 1.053 48 S CB 0.133 63.300 63.200 -0.055 0.000 0.925 48 S HN 0.434 nan 8.310 nan 0.000 0.491 49 A N 5.061 127.847 122.820 -0.058 0.000 2.015 49 A HA 0.022 4.341 4.320 -0.001 0.000 0.219 49 A C 2.181 179.734 177.584 -0.052 0.000 1.163 49 A CA 1.422 53.427 52.037 -0.053 0.000 0.646 49 A CB -0.979 17.995 19.000 -0.043 0.000 0.806 49 A HN 1.367 nan 8.150 nan 0.000 0.448 50 V N -0.494 119.397 119.914 -0.040 0.000 2.358 50 V HA -0.105 4.015 4.120 -0.001 0.000 0.246 50 V C 2.509 178.581 176.094 -0.037 0.000 1.047 50 V CA 2.290 64.570 62.300 -0.033 0.000 1.035 50 V CB -0.910 30.901 31.823 -0.020 0.000 0.658 50 V HN 0.553 nan 8.190 nan 0.000 0.452 51 A N 0.806 123.606 122.820 -0.032 0.000 1.851 51 A HA -0.261 4.059 4.320 -0.001 0.000 0.216 51 A C 2.450 180.007 177.584 -0.045 0.000 1.195 51 A CA 2.337 54.358 52.037 -0.028 0.000 0.622 51 A CB -0.914 18.077 19.000 -0.014 0.000 0.831 51 A HN 0.680 nan 8.150 nan 0.000 0.444 52 R N -0.136 120.331 120.500 -0.055 0.000 2.094 52 R HA -0.160 4.180 4.340 -0.001 0.000 0.239 52 R C 2.315 178.537 176.300 -0.129 0.000 1.137 52 R CA 2.233 58.283 56.100 -0.082 0.000 0.943 52 R CB -0.520 29.731 30.300 -0.081 0.000 0.850 52 R HN 0.458 nan 8.270 nan 0.000 0.433 53 S N 0.881 116.498 115.700 -0.140 0.000 2.400 53 S HA -0.157 4.313 4.470 -0.001 0.000 0.232 53 S C 1.696 176.224 174.600 -0.121 0.000 1.025 53 S CA 1.164 59.257 58.200 -0.179 0.000 0.993 53 S CB -0.360 62.770 63.200 -0.117 0.000 0.808 53 S HN 0.303 nan 8.310 nan 0.000 0.478 54 L N 1.513 122.692 121.223 -0.074 0.000 2.079 54 L HA -0.045 4.294 4.340 -0.001 0.000 0.210 54 L C 2.073 178.916 176.870 -0.045 0.000 1.081 54 L CA 1.838 56.651 54.840 -0.045 0.000 0.752 54 L CB -0.410 41.631 42.059 -0.029 0.000 0.896 54 L HN 0.069 nan 8.230 nan 0.000 0.433 55 K N -0.820 119.545 120.400 -0.058 0.000 2.063 55 K HA 0.040 4.359 4.320 -0.001 0.000 0.204 55 K C 1.954 178.523 176.600 -0.051 0.000 1.039 55 K CA 1.475 57.734 56.287 -0.046 0.000 0.957 55 K CB -0.382 32.092 32.500 -0.044 0.000 0.764 55 K HN 0.359 nan 8.250 nan 0.000 0.447 56 V N -0.397 119.459 119.914 -0.096 0.000 3.141 56 V HA -0.033 4.087 4.120 -0.001 0.000 0.265 56 V C -0.003 176.048 176.094 -0.072 0.000 1.126 56 V CA 1.217 63.463 62.300 -0.090 0.000 1.141 56 V CB -1.093 30.627 31.823 -0.172 0.000 0.743 56 V HN 0.507 nan 8.190 nan 0.000 0.492 57 N N 1.549 120.186 118.700 -0.104 0.000 2.771 57 N HA -0.184 4.555 4.740 -0.001 0.000 0.249 57 N C -0.213 175.338 175.510 0.069 0.000 1.069 57 N CA 1.192 54.232 53.050 -0.016 0.000 0.688 57 N CB -1.552 36.964 38.487 0.049 0.000 0.928 57 N HN 1.161 nan 8.380 nan 0.000 0.551 58 H N -3.939 115.142 119.070 0.018 0.000 3.057 58 H HA 0.329 4.885 4.556 0.000 0.000 0.308 58 H C 0.030 175.360 175.328 0.004 0.000 1.276 58 H CA -0.194 55.868 56.048 0.024 0.000 1.325 58 H CB 0.350 30.129 29.762 0.027 0.000 1.963 58 H HN 0.089 nan 8.280 nan 0.000 0.524 59 T N -1.514 113.129 114.554 0.149 0.000 3.023 59 T HA 0.105 4.454 4.350 -0.001 0.000 0.253 59 T C 0.700 175.430 174.700 0.051 0.000 1.038 59 T CA 0.040 62.174 62.100 0.057 0.000 0.962 59 T CB -0.090 68.814 68.868 0.058 0.000 1.018 59 T HN 0.592 nan 8.240 nan 0.000 0.521 60 K N 1.357 121.801 120.400 0.074 0.000 3.148 60 K HA -0.150 4.170 4.320 -0.001 0.000 0.267 60 K C -0.399 176.117 176.600 -0.139 0.000 0.996 60 K CA 0.791 56.870 56.287 -0.347 0.000 0.737 60 K CB -1.962 30.322 32.500 -0.359 0.000 1.308 60 K HN 0.707 nan 8.250 nan 0.000 0.470 61 S N 0.260 116.053 115.700 0.154 0.000 2.548 61 S HA 0.758 5.227 4.470 -0.001 0.000 0.276 61 S C -0.746 174.016 174.600 0.270 0.000 1.129 61 S CA -0.686 57.637 58.200 0.205 0.000 0.931 61 S CB 1.054 64.317 63.200 0.106 0.000 1.068 61 S HN 0.577 nan 8.310 nan 0.000 0.480 62 I N 1.762 122.486 120.570 0.256 0.000 2.646 62 I HA 0.953 5.122 4.170 -0.001 0.000 0.299 62 I C -0.080 176.089 176.117 0.086 0.000 1.036 62 I CA -0.441 60.957 61.300 0.164 0.000 1.074 62 I CB 1.958 40.043 38.000 0.142 0.000 1.258 62 I HN 0.733 nan 8.210 nan 0.000 0.430 63 G N 6.011 114.830 108.800 0.032 0.000 2.417 63 G HA2 0.575 4.534 3.960 -0.001 0.000 0.320 63 G HA3 0.575 4.534 3.960 -0.001 0.000 0.320 63 G C -1.523 173.342 174.900 -0.057 0.000 1.204 63 G CA -0.557 44.535 45.100 -0.015 0.000 0.923 63 G HN 0.635 nan 8.290 nan 0.000 0.466 64 L N 3.689 124.859 121.223 -0.088 0.000 2.264 64 L HA 0.501 4.841 4.340 -0.001 0.000 0.287 64 L C -0.530 176.213 176.870 -0.211 0.000 1.039 64 L CA -1.306 53.457 54.840 -0.129 0.000 0.829 64 L CB 1.139 43.126 42.059 -0.120 0.000 1.211 64 L HN 0.353 nan 8.230 nan 0.000 0.427 65 L N 5.902 127.002 121.223 -0.206 0.000 2.315 65 L HA 0.694 5.033 4.340 -0.001 0.000 0.278 65 L C 0.261 176.967 176.870 -0.273 0.000 1.088 65 L CA 0.187 54.867 54.840 -0.267 0.000 0.899 65 L CB 0.212 42.162 42.059 -0.182 0.000 1.277 65 L HN 0.752 nan 8.230 nan 0.000 0.431 66 A N 3.200 125.806 122.820 -0.357 0.000 2.717 66 A HA 0.696 5.015 4.320 -0.001 0.000 0.262 66 A C 0.903 178.189 177.584 -0.497 0.000 1.483 66 A CA 0.329 52.115 52.037 -0.419 0.000 0.889 66 A CB 0.465 19.183 19.000 -0.469 0.000 1.604 66 A HN 0.600 nan 8.150 nan 0.000 0.523 67 T N -0.960 113.175 114.554 -0.697 0.000 3.114 67 T HA 0.318 4.667 4.350 -0.001 0.000 0.240 67 T C 0.564 174.651 174.700 -1.023 0.000 0.983 67 T CA 1.063 62.739 62.100 -0.707 0.000 1.151 67 T CB -0.041 68.433 68.868 -0.657 0.000 0.974 67 T HN 1.063 nan 8.240 nan 0.000 0.442 68 S N 0.127 115.203 115.700 -1.039 0.000 2.550 68 S HA 0.501 4.971 4.470 -0.001 0.000 0.270 68 S C -0.038 174.267 174.600 -0.491 0.000 1.145 68 S CA -0.011 57.610 58.200 -0.965 0.000 0.852 68 S CB 1.744 64.438 63.200 -0.843 0.000 1.119 68 S HN 0.192 nan 8.310 nan 0.000 0.465 69 S N 1.088 116.642 115.700 -0.245 0.000 2.666 69 S HA 0.292 4.761 4.470 -0.001 0.000 0.239 69 S C 0.999 175.625 174.600 0.044 0.000 1.031 69 S CA -0.288 57.864 58.200 -0.079 0.000 1.015 69 S CB 0.223 63.366 63.200 -0.094 0.000 0.981 69 S HN 0.672 nan 8.310 nan 0.000 0.547 70 E N 2.638 122.892 120.200 0.089 0.000 2.033 70 E HA 0.200 4.550 4.350 -0.001 0.000 0.189 70 E C 0.966 177.646 176.600 0.134 0.000 0.979 70 E CA 0.597 57.069 56.400 0.120 0.000 0.802 70 E CB -0.227 29.565 29.700 0.154 0.000 0.763 70 E HN 0.609 nan 8.360 nan 0.000 0.449 71 A N 1.339 124.271 122.820 0.186 0.000 2.583 71 A HA 0.079 4.399 4.320 -0.001 0.000 0.249 71 A C 1.448 179.089 177.584 0.095 0.000 1.035 71 A CA 0.803 52.932 52.037 0.154 0.000 0.777 71 A CB -0.049 19.067 19.000 0.194 0.000 0.942 71 A HN 0.375 nan 8.150 nan 0.000 0.516 72 A N 3.578 126.439 122.820 0.068 0.000 1.906 72 A HA -0.270 4.050 4.320 -0.001 0.000 0.222 72 A C 1.935 179.523 177.584 0.006 0.000 1.282 72 A CA 2.486 54.554 52.037 0.052 0.000 0.675 72 A CB -1.349 17.700 19.000 0.081 0.000 0.838 72 A HN 1.449 nan 8.150 nan 0.000 0.469 73 Y N -0.495 119.683 120.300 -0.204 0.000 1.993 73 Y HA -0.312 4.237 4.550 -0.001 0.000 0.267 73 Y C 2.133 177.878 175.900 -0.258 0.000 1.155 73 Y CA 2.500 60.401 58.100 -0.330 0.000 1.105 73 Y CB -0.887 37.198 38.460 -0.625 0.000 0.960 73 Y HN 0.293 nan 8.280 nan 0.000 0.486 74 F N 0.066 119.986 119.950 -0.050 0.000 2.154 74 F HA -0.233 4.294 4.527 -0.001 0.000 0.301 74 F C 2.654 178.353 175.800 -0.168 0.000 1.087 74 F CA 1.199 59.102 58.000 -0.162 0.000 1.274 74 F CB -1.629 37.324 39.000 -0.078 0.000 1.009 74 F HN 0.215 nan 8.300 nan 0.000 0.485 75 A N 0.161 123.033 122.820 0.086 0.000 1.933 75 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 75 A C 2.156 179.719 177.584 -0.035 0.000 1.175 75 A CA 1.807 53.859 52.037 0.025 0.000 0.628 75 A CB -0.724 18.296 19.000 0.033 0.000 0.814 75 A HN 0.509 nan 8.150 nan 0.000 0.444 76 E N -0.130 120.021 120.200 -0.081 0.000 2.106 76 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 76 E C 1.897 178.422 176.600 -0.125 0.000 0.984 76 E CA 1.092 57.432 56.400 -0.100 0.000 0.806 76 E CB -0.374 29.259 29.700 -0.112 0.000 0.750 76 E HN 0.688 nan 8.360 nan 0.000 0.458 77 I N 1.218 121.680 120.570 -0.180 0.000 2.226 77 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 77 I C 2.470 178.527 176.117 -0.100 0.000 1.100 77 I CA 1.093 62.297 61.300 -0.161 0.000 1.374 77 I CB -0.234 37.649 38.000 -0.195 0.000 1.057 77 I HN 0.079 nan 8.210 nan 0.000 0.413 78 I N 0.477 120.999 120.570 -0.079 0.000 2.179 78 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 78 I C 2.547 178.620 176.117 -0.072 0.000 1.088 78 I CA 1.367 62.624 61.300 -0.072 0.000 1.357 78 I CB -0.348 37.613 38.000 -0.066 0.000 1.051 78 I HN 0.216 nan 8.210 nan 0.000 0.409 79 E N 0.697 120.857 120.200 -0.066 0.000 2.209 79 E HA -0.256 4.094 4.350 -0.001 0.000 0.196 79 E C 2.197 178.754 176.600 -0.073 0.000 0.993 79 E CA 1.177 57.539 56.400 -0.064 0.000 0.819 79 E CB 0.016 29.683 29.700 -0.054 0.000 0.745 79 E HN 0.536 nan 8.360 nan 0.000 0.477 80 A N 0.414 123.187 122.820 -0.077 0.000 1.841 80 A HA -0.128 4.191 4.320 -0.001 0.000 0.214 80 A C 2.418 179.937 177.584 -0.108 0.000 1.195 80 A CA 1.144 53.133 52.037 -0.080 0.000 0.611 80 A CB -0.800 18.155 19.000 -0.075 0.000 0.835 80 A HN 0.150 nan 8.150 nan 0.000 0.443 81 V N 1.247 121.098 119.914 -0.104 0.000 2.324 81 V HA -0.350 3.770 4.120 -0.001 0.000 0.250 81 V C 2.700 178.680 176.094 -0.190 0.000 1.060 81 V CA 2.788 65.008 62.300 -0.133 0.000 1.042 81 V CB -1.033 30.744 31.823 -0.075 0.000 0.650 81 V HN 0.932 nan 8.190 nan 0.000 0.450 82 E N 0.763 120.889 120.200 -0.122 0.000 2.058 82 E HA -0.270 4.079 4.350 -0.001 0.000 0.194 82 E C 2.076 178.615 176.600 -0.103 0.000 0.997 82 E CA 1.874 58.215 56.400 -0.099 0.000 0.801 82 E CB -0.491 29.169 29.700 -0.067 0.000 0.746 82 E HN 0.520 nan 8.360 nan 0.000 0.450 83 K N 0.285 120.625 120.400 -0.100 0.000 2.044 83 K HA -0.160 4.160 4.320 -0.001 0.000 0.210 83 K C 2.182 178.716 176.600 -0.109 0.000 1.049 83 K CA 1.680 57.935 56.287 -0.052 0.000 0.927 83 K CB -0.303 32.166 32.500 -0.052 0.000 0.713 83 K HN 0.271 nan 8.250 nan 0.000 0.443 84 N N 0.674 119.193 118.700 -0.302 0.000 2.120 84 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 84 N C 2.017 177.000 175.510 -0.878 0.000 1.024 84 N CA 1.264 53.960 53.050 -0.589 0.000 0.852 84 N CB -0.397 37.644 38.487 -0.743 0.000 1.003 84 N HN 0.252 nan 8.380 nan 0.000 0.424 85 C N 0.765 119.579 119.300 -0.810 0.000 2.413 85 C HA -0.134 4.326 4.460 -0.001 0.000 0.276 85 C C 2.553 177.553 174.990 0.018 0.000 1.236 85 C CA 0.172 58.982 59.018 -0.346 0.000 1.735 85 C CB -1.523 26.197 27.740 -0.033 0.000 2.031 85 C HN 0.369 nan 8.230 nan 0.000 0.474 86 F N 2.735 122.618 119.950 -0.111 0.000 2.091 86 F HA -0.270 4.256 4.527 -0.001 0.000 0.299 86 F C 2.535 178.333 175.800 -0.003 0.000 1.103 86 F CA 2.462 60.442 58.000 -0.034 0.000 1.228 86 F CB -0.708 38.262 39.000 -0.049 0.000 0.984 86 F HN 0.392 nan 8.300 nan 0.000 0.477 87 Q N 0.178 119.909 119.800 -0.114 0.000 2.230 87 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 87 Q C 1.136 177.078 176.000 -0.097 0.000 0.963 87 Q CA 1.527 57.220 55.803 -0.183 0.000 0.866 87 Q CB -0.710 27.987 28.738 -0.068 0.000 0.931 87 Q HN 0.177 nan 8.270 nan 0.000 0.452 88 K N 0.210 120.642 120.400 0.053 0.000 2.446 88 K HA 0.294 4.613 4.320 -0.001 0.000 0.203 88 K C 0.710 177.470 176.600 0.267 0.000 1.027 88 K CA 0.451 56.865 56.287 0.212 0.000 1.166 88 K CB 0.305 33.054 32.500 0.414 0.000 0.869 88 K HN 0.462 nan 8.250 nan 0.000 0.504 89 G N 1.283 110.119 108.800 0.061 0.000 2.168 89 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.257 89 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.257 89 G C -0.267 174.634 174.900 0.001 0.000 0.997 89 G CA 0.267 45.351 45.100 -0.027 0.000 0.708 89 G HN 0.269 nan 8.290 nan 0.000 0.520 90 Y N -0.202 120.153 120.300 0.092 0.000 2.354 90 Y HA 0.656 5.206 4.550 -0.000 0.000 0.322 90 Y C 1.094 177.063 175.900 0.115 0.000 1.253 90 Y CA -0.207 57.973 58.100 0.134 0.000 1.272 90 Y CB 1.463 40.069 38.460 0.243 0.000 1.255 90 Y HN 0.023 nan 8.280 nan 0.000 0.500 91 T N 3.785 118.475 114.554 0.226 0.000 2.794 91 T HA 0.392 4.742 4.350 -0.001 0.000 0.280 91 T C -0.985 173.809 174.700 0.158 0.000 0.987 91 T CA -0.678 61.515 62.100 0.155 0.000 0.993 91 T CB 0.184 69.108 68.868 0.094 0.000 0.939 91 T HN 0.403 nan 8.240 nan 0.000 0.449 92 L N 6.300 127.589 121.223 0.111 0.000 2.289 92 L HA 0.583 4.923 4.340 -0.001 0.000 0.285 92 L C -0.790 176.104 176.870 0.040 0.000 1.049 92 L CA -0.640 54.244 54.840 0.073 0.000 0.804 92 L CB 0.837 42.917 42.059 0.036 0.000 1.195 92 L HN 0.656 nan 8.230 nan 0.000 0.428 93 I N 6.001 126.586 120.570 0.026 0.000 2.354 93 I HA 0.167 4.337 4.170 -0.001 0.000 0.286 93 I C -0.481 175.609 176.117 -0.046 0.000 1.007 93 I CA -0.741 60.564 61.300 0.008 0.000 1.167 93 I CB 1.944 39.960 38.000 0.027 0.000 1.320 93 I HN 0.402 nan 8.210 nan 0.000 0.458 94 L N 7.098 128.284 121.223 -0.062 0.000 2.292 94 L HA 0.709 5.048 4.340 -0.001 0.000 0.284 94 L C 0.097 176.814 176.870 -0.256 0.000 1.065 94 L CA 0.173 54.932 54.840 -0.135 0.000 0.806 94 L CB 1.194 43.193 42.059 -0.099 0.000 1.175 94 L HN 0.578 nan 8.230 nan 0.000 0.431 95 G N 3.975 112.504 108.800 -0.451 0.000 2.644 95 G HA2 0.409 4.369 3.960 -0.001 0.000 0.300 95 G HA3 0.409 4.369 3.960 -0.001 0.000 0.300 95 G C -1.087 173.335 174.900 -0.796 0.000 1.395 95 G CA -0.666 43.839 45.100 -0.992 0.000 0.964 95 G HN 0.740 nan 8.290 nan 0.000 0.511 96 N N 1.183 119.567 118.700 -0.527 0.000 2.425 96 N HA 0.473 5.212 4.740 -0.001 0.000 0.268 96 N C 0.787 176.221 175.510 -0.126 0.000 0.991 96 N CA -0.366 52.435 53.050 -0.416 0.000 0.931 96 N CB 2.141 40.380 38.487 -0.413 0.000 1.130 96 N HN 0.516 nan 8.380 nan 0.000 0.493 97 A N 2.169 124.870 122.820 -0.197 0.000 2.390 97 A HA 0.125 4.445 4.320 -0.001 0.000 0.232 97 A C -0.097 177.591 177.584 0.173 0.000 1.233 97 A CA -0.477 51.623 52.037 0.105 0.000 0.907 97 A CB -0.541 18.491 19.000 0.054 0.000 0.967 97 A HN 1.002 nan 8.150 nan 0.000 0.512 98 W N -0.246 121.044 121.300 -0.017 0.000 5.950 98 W HA -0.292 4.367 4.660 -0.001 0.000 0.383 98 W C 0.572 177.088 176.519 -0.006 0.000 1.418 98 W CA 0.849 58.189 57.345 -0.008 0.000 0.994 98 W CB -2.461 27.010 29.460 0.018 0.000 2.552 98 W HN 0.686 nan 8.180 nan 0.000 1.551 99 N N -0.942 117.805 118.700 0.077 0.000 2.741 99 N HA -0.272 4.467 4.740 -0.001 0.000 0.250 99 N C -0.360 175.204 175.510 0.091 0.000 1.115 99 N CA 0.901 53.985 53.050 0.056 0.000 0.724 99 N CB -0.591 37.948 38.487 0.086 0.000 1.090 99 N HN 0.390 nan 8.380 nan 0.000 0.558 100 N N 1.057 119.831 118.700 0.123 0.000 2.469 100 N HA 0.115 4.855 4.740 -0.001 0.000 0.253 100 N C 0.849 176.408 175.510 0.081 0.000 0.970 100 N CA -0.502 52.615 53.050 0.110 0.000 0.940 100 N CB 1.072 39.645 38.487 0.143 0.000 1.128 100 N HN 0.072 nan 8.380 nan 0.000 0.503 101 L N 4.186 125.445 121.223 0.059 0.000 1.997 101 L HA -0.192 4.148 4.340 -0.001 0.000 0.216 101 L C 2.002 178.907 176.870 0.059 0.000 1.074 101 L CA 1.967 56.840 54.840 0.054 0.000 0.763 101 L CB -0.632 41.456 42.059 0.049 0.000 0.890 101 L HN 0.603 nan 8.230 nan 0.000 0.434 102 E N -0.298 119.933 120.200 0.052 0.000 2.038 102 E HA -0.302 4.047 4.350 -0.001 0.000 0.195 102 E C 2.256 178.883 176.600 0.044 0.000 1.000 102 E CA 1.632 58.057 56.400 0.042 0.000 0.803 102 E CB -0.297 29.422 29.700 0.031 0.000 0.750 102 E HN 0.449 nan 8.360 nan 0.000 0.448 103 K N 0.973 121.411 120.400 0.063 0.000 2.063 103 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 103 K C 2.323 178.998 176.600 0.125 0.000 1.048 103 K CA 1.838 58.176 56.287 0.086 0.000 0.928 103 K CB -0.003 32.596 32.500 0.166 0.000 0.713 103 K HN 0.189 nan 8.250 nan 0.000 0.442 104 Q N 0.378 120.244 119.800 0.110 0.000 2.079 104 Q HA -0.246 4.093 4.340 -0.001 0.000 0.200 104 Q C 2.096 178.145 176.000 0.083 0.000 0.974 104 Q CA 1.704 57.567 55.803 0.101 0.000 0.840 104 Q CB -0.564 28.205 28.738 0.052 0.000 0.898 104 Q HN 0.411 nan 8.270 nan 0.000 0.430 105 R N 1.173 121.716 120.500 0.072 0.000 2.120 105 R HA -0.044 4.295 4.340 -0.001 0.000 0.234 105 R C 2.245 178.577 176.300 0.053 0.000 1.123 105 R CA 1.320 57.466 56.100 0.075 0.000 0.975 105 R CB -0.569 29.784 30.300 0.088 0.000 0.866 105 R HN 0.244 nan 8.270 nan 0.000 0.446 106 A N 0.708 123.544 122.820 0.026 0.000 1.858 106 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 106 A C 1.913 179.479 177.584 -0.030 0.000 1.190 106 A CA 1.196 53.214 52.037 -0.031 0.000 0.617 106 A CB -0.893 18.041 19.000 -0.110 0.000 0.827 106 A HN 0.464 nan 8.150 nan 0.000 0.443 107 Y N -0.022 120.265 120.300 -0.022 0.000 2.181 107 Y HA -0.126 4.423 4.550 -0.001 0.000 0.288 107 Y C 2.269 178.115 175.900 -0.089 0.000 1.146 107 Y CA 1.279 59.353 58.100 -0.043 0.000 1.164 107 Y CB -0.480 37.952 38.460 -0.047 0.000 0.982 107 Y HN 0.190 nan 8.280 nan 0.000 0.515 108 L N -0.976 120.262 121.223 0.026 0.000 2.013 108 L HA -0.329 4.011 4.340 -0.001 0.000 0.212 108 L C 2.738 179.477 176.870 -0.218 0.000 1.073 108 L CA 1.942 56.647 54.840 -0.225 0.000 0.753 108 L CB -0.804 41.010 42.059 -0.409 0.000 0.890 108 L HN 0.282 nan 8.230 nan 0.000 0.432 109 S N 0.009 115.677 115.700 -0.054 0.000 2.356 109 S HA -0.240 4.229 4.470 -0.001 0.000 0.223 109 S C 2.061 176.691 174.600 0.050 0.000 1.032 109 S CA 1.477 59.710 58.200 0.056 0.000 1.005 109 S CB -0.209 63.049 63.200 0.095 0.000 0.867 109 S HN 0.330 nan 8.310 nan 0.000 0.449 110 M N 0.198 119.820 119.600 0.036 0.000 2.202 110 M HA -0.100 4.379 4.480 -0.001 0.000 0.262 110 M C 2.496 178.831 176.300 0.058 0.000 1.063 110 M CA 1.544 56.872 55.300 0.045 0.000 1.097 110 M CB -0.757 31.870 32.600 0.045 0.000 1.382 110 M HN 0.411 nan 8.290 nan 0.000 0.413 111 M N 0.319 119.948 119.600 0.048 0.000 2.086 111 M HA -0.136 4.344 4.480 -0.001 0.000 0.261 111 M C 2.606 178.930 176.300 0.039 0.000 1.067 111 M CA 1.830 57.149 55.300 0.031 0.000 1.116 111 M CB -0.587 32.008 32.600 -0.008 0.000 1.348 111 M HN 0.387 nan 8.290 nan 0.000 0.407 112 A N 0.033 122.880 122.820 0.046 0.000 1.883 112 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 112 A C 1.969 179.630 177.584 0.129 0.000 1.186 112 A CA 1.784 53.902 52.037 0.136 0.000 0.624 112 A CB -0.847 18.324 19.000 0.285 0.000 0.822 112 A HN 0.559 nan 8.150 nan 0.000 0.444 113 Q N -0.585 119.279 119.800 0.107 0.000 2.061 113 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 113 Q C 1.712 177.753 176.000 0.067 0.000 0.984 113 Q CA 1.538 57.391 55.803 0.083 0.000 0.846 113 Q CB -0.152 28.626 28.738 0.067 0.000 0.902 113 Q HN 0.422 nan 8.270 nan 0.000 0.421 114 K N 0.369 120.806 120.400 0.062 0.000 2.555 114 K HA -0.008 4.311 4.320 -0.001 0.000 0.193 114 K C -0.200 176.436 176.600 0.060 0.000 1.032 114 K CA 0.191 56.511 56.287 0.054 0.000 1.004 114 K CB 0.306 32.838 32.500 0.053 0.000 0.804 114 K HN 0.109 nan 8.250 nan 0.000 0.496 115 R N 0.176 120.721 120.500 0.075 0.000 3.146 115 R HA -0.122 4.217 4.340 -0.001 0.000 0.250 115 R C -0.139 176.210 176.300 0.083 0.000 0.912 115 R CA 0.457 56.608 56.100 0.085 0.000 0.633 115 R CB -2.910 27.434 30.300 0.073 0.000 1.180 115 R HN 0.160 nan 8.270 nan 0.000 0.464 116 V N -1.783 118.176 119.914 0.075 0.000 2.686 116 V HA 0.167 4.286 4.120 -0.001 0.000 0.295 116 V C 1.657 177.806 176.094 0.092 0.000 1.055 116 V CA -0.295 62.054 62.300 0.082 0.000 1.050 116 V CB 1.192 33.049 31.823 0.057 0.000 0.984 116 V HN 0.172 nan 8.190 nan 0.000 0.482 117 D N 3.024 123.504 120.400 0.133 0.000 2.178 117 D HA 0.125 4.765 4.640 -0.001 0.000 0.201 117 D C 0.828 177.161 176.300 0.056 0.000 0.980 117 D CA 2.051 56.132 54.000 0.135 0.000 0.842 117 D CB 0.149 41.099 40.800 0.250 0.000 0.948 117 D HN 0.970 nan 8.370 nan 0.000 0.472 118 G N -0.760 108.054 108.800 0.022 0.000 2.660 118 G HA2 0.485 4.444 3.960 -0.001 0.000 0.290 118 G HA3 0.485 4.444 3.960 -0.001 0.000 0.290 118 G C -2.109 172.767 174.900 -0.041 0.000 1.432 118 G CA -0.530 44.546 45.100 -0.039 0.000 0.807 118 G HN 0.018 nan 8.290 nan 0.000 0.485 119 L N 0.310 121.496 121.223 -0.062 0.000 2.376 119 L HA 0.670 5.009 4.340 -0.001 0.000 0.275 119 L C -1.104 175.717 176.870 -0.081 0.000 0.987 119 L CA -0.996 53.804 54.840 -0.066 0.000 0.828 119 L CB 1.677 43.693 42.059 -0.071 0.000 1.249 119 L HN 0.375 nan 8.230 nan 0.000 0.409 120 L N 5.701 126.879 121.223 -0.075 0.000 2.257 120 L HA 0.534 4.873 4.340 -0.001 0.000 0.290 120 L C -0.465 176.343 176.870 -0.105 0.000 1.044 120 L CA -0.112 54.677 54.840 -0.085 0.000 0.810 120 L CB 1.526 43.553 42.059 -0.053 0.000 1.193 120 L HN 0.286 nan 8.230 nan 0.000 0.425 121 V N 5.738 125.581 119.914 -0.120 0.000 2.417 121 V HA 0.518 4.637 4.120 -0.001 0.000 0.291 121 V C 0.153 176.202 176.094 -0.076 0.000 1.024 121 V CA -0.447 61.795 62.300 -0.097 0.000 0.861 121 V CB 1.716 33.495 31.823 -0.072 0.000 0.985 121 V HN 0.765 nan 8.190 nan 0.000 0.436 122 M N 4.662 124.222 119.600 -0.068 0.000 2.850 122 M HA 0.272 4.751 4.480 -0.001 0.000 0.288 122 M C -0.345 175.907 176.300 -0.081 0.000 1.450 122 M CA -0.201 55.080 55.300 -0.033 0.000 0.555 122 M CB 0.671 33.216 32.600 -0.092 0.000 1.507 122 M HN 0.737 nan 8.290 nan 0.000 0.415 123 C N -0.017 119.282 119.300 -0.001 0.000 2.754 123 C HA 0.265 4.724 4.460 -0.001 0.000 0.276 123 C C 1.831 176.707 174.990 -0.191 0.000 1.264 123 C CA 0.302 59.188 59.018 -0.221 0.000 1.700 123 C CB -1.171 26.303 27.740 -0.444 0.000 1.885 123 C HN 1.047 nan 8.230 nan 0.000 0.607 124 S N 0.645 116.407 115.700 0.103 0.000 2.859 124 S HA -0.255 4.215 4.470 -0.001 0.000 0.245 124 S C 0.044 174.781 174.600 0.229 0.000 1.352 124 S CA 2.074 60.401 58.200 0.212 0.000 2.857 124 S CB -0.727 62.575 63.200 0.169 0.000 1.421 124 S HN 0.860 nan 8.310 nan 0.000 0.495 125 E N 0.090 120.292 120.200 0.003 0.000 2.183 125 E HA 0.528 4.877 4.350 -0.001 0.000 0.271 125 E C -1.535 174.987 176.600 -0.130 0.000 0.919 125 E CA -0.375 56.070 56.400 0.076 0.000 0.781 125 E CB 1.076 30.822 29.700 0.077 0.000 1.140 125 E HN 0.421 nan 8.360 nan 0.000 0.402 126 Y N 2.139 122.521 120.300 0.136 0.000 2.712 126 Y HA 0.287 4.836 4.550 -0.001 0.000 0.328 126 Y C -2.182 173.762 175.900 0.074 0.000 0.995 126 Y CA -2.661 55.524 58.100 0.143 0.000 1.283 126 Y CB 0.562 39.157 38.460 0.225 0.000 1.092 126 Y HN 0.379 nan 8.280 nan 0.000 0.519 127 P HA 0.122 nan 4.420 nan 0.000 0.279 127 P C 0.961 178.335 177.300 0.124 0.000 1.252 127 P CA -0.374 62.789 63.100 0.106 0.000 0.811 127 P CB 1.499 33.242 31.700 0.071 0.000 1.035 128 E N 1.518 121.773 120.200 0.092 0.000 2.097 128 E HA -0.180 4.170 4.350 -0.001 0.000 0.196 128 E C -0.861 175.805 176.600 0.110 0.000 1.000 128 E CA 2.150 58.608 56.400 0.096 0.000 0.804 128 E CB -1.654 28.085 29.700 0.065 0.000 0.740 128 E HN 0.368 nan 8.360 nan 0.000 0.454 129 P HA -0.149 nan 4.420 nan 0.000 0.217 129 P C 1.668 179.037 177.300 0.114 0.000 1.148 129 P CA 0.928 64.080 63.100 0.087 0.000 0.828 129 P CB -0.105 31.635 31.700 0.068 0.000 0.783 130 L N -1.571 119.732 121.223 0.134 0.000 2.127 130 L HA -0.054 4.285 4.340 -0.001 0.000 0.203 130 L C 2.019 179.046 176.870 0.261 0.000 1.080 130 L CA 1.230 56.168 54.840 0.164 0.000 0.768 130 L CB -0.813 41.319 42.059 0.122 0.000 0.924 130 L HN -0.063 nan 8.230 nan 0.000 0.444 131 L N 0.604 122.006 121.223 0.299 0.000 2.079 131 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 131 L C 2.835 179.899 176.870 0.323 0.000 1.081 131 L CA 1.898 56.973 54.840 0.392 0.000 0.752 131 L CB -1.020 41.224 42.059 0.308 0.000 0.896 131 L HN 0.281 nan 8.230 nan 0.000 0.433 132 A N -1.293 121.647 122.820 0.200 0.000 1.858 132 A HA -0.281 4.038 4.320 -0.001 0.000 0.216 132 A C 2.369 180.019 177.584 0.110 0.000 1.190 132 A CA 2.126 54.235 52.037 0.119 0.000 0.617 132 A CB -0.557 18.495 19.000 0.087 0.000 0.827 132 A HN 0.379 nan 8.150 nan 0.000 0.443 133 M N -0.647 119.048 119.600 0.158 0.000 2.065 133 M HA -0.152 4.328 4.480 -0.001 0.000 0.259 133 M C 2.105 178.581 176.300 0.294 0.000 1.069 133 M CA 1.633 57.056 55.300 0.205 0.000 1.110 133 M CB -0.406 32.319 32.600 0.209 0.000 1.328 133 M HN 0.450 nan 8.290 nan 0.000 0.405 134 L N -0.442 120.965 121.223 0.306 0.000 2.013 134 L HA -0.293 4.046 4.340 -0.001 0.000 0.212 134 L C 2.390 179.384 176.870 0.206 0.000 1.073 134 L CA 1.900 56.965 54.840 0.374 0.000 0.753 134 L CB -0.795 41.574 42.059 0.515 0.000 0.890 134 L HN 0.421 nan 8.230 nan 0.000 0.432 135 E N 0.464 120.581 120.200 -0.139 0.000 2.118 135 E HA -0.253 4.096 4.350 -0.001 0.000 0.195 135 E C 1.800 178.198 176.600 -0.336 0.000 0.992 135 E CA 1.349 57.300 56.400 -0.749 0.000 0.804 135 E CB 0.007 29.287 29.700 -0.700 0.000 0.741 135 E HN 0.480 nan 8.360 nan 0.000 0.458 136 E N -0.811 119.277 120.200 -0.186 0.000 2.455 136 E HA -0.194 4.156 4.350 -0.001 0.000 0.202 136 E C 0.304 176.590 176.600 -0.524 0.000 1.045 136 E CA 0.660 56.862 56.400 -0.330 0.000 0.872 136 E CB -0.048 29.416 29.700 -0.392 0.000 0.792 136 E HN 0.552 nan 8.360 nan 0.000 0.542 137 Y N -0.085 120.224 120.300 0.015 0.000 2.682 137 Y HA 0.196 4.745 4.550 -0.001 0.000 0.251 137 Y C 1.528 177.323 175.900 -0.176 0.000 1.172 137 Y CA -0.571 57.491 58.100 -0.064 0.000 1.186 137 Y CB 0.280 38.685 38.460 -0.092 0.000 1.216 137 Y HN -0.028 nan 8.280 nan 0.000 0.540 138 R N -0.528 119.985 120.500 0.022 0.000 2.170 138 R HA -0.253 4.086 4.340 -0.001 0.000 0.242 138 R C 1.404 177.742 176.300 0.063 0.000 1.145 138 R CA 2.215 58.353 56.100 0.063 0.000 0.984 138 R CB -1.170 29.130 30.300 0.000 0.000 0.869 138 R HN 0.590 nan 8.270 nan 0.000 0.455 139 H N 0.640 119.742 119.070 0.053 0.000 2.457 139 H HA 0.017 4.573 4.556 -0.001 0.000 0.294 139 H C 0.765 176.143 175.328 0.083 0.000 1.064 139 H CA 0.484 56.564 56.048 0.053 0.000 1.330 139 H CB -0.158 29.619 29.762 0.025 0.000 1.395 139 H HN 0.335 nan 8.280 nan 0.000 0.541 140 I N 2.194 122.462 120.570 -0.502 0.000 2.365 140 I HA 0.302 4.471 4.170 -0.001 0.000 0.291 140 I C -2.614 173.456 176.117 -0.078 0.000 1.004 140 I CA -3.805 57.362 61.300 -0.221 0.000 1.311 140 I CB 0.964 38.828 38.000 -0.226 0.000 1.401 140 I HN -0.061 nan 8.210 nan 0.000 0.491 141 P HA 0.151 nan 4.420 nan 0.000 0.265 141 P C -0.878 176.396 177.300 -0.043 0.000 1.193 141 P CA -0.002 63.082 63.100 -0.026 0.000 0.765 141 P CB 0.589 32.264 31.700 -0.040 0.000 0.823 142 M N 2.254 121.829 119.600 -0.040 0.000 2.682 142 M HA 0.628 5.107 4.480 -0.001 0.000 0.272 142 M C -2.039 174.191 176.300 -0.116 0.000 1.232 142 M CA -1.207 54.050 55.300 -0.070 0.000 0.849 142 M CB 2.510 35.087 32.600 -0.039 0.000 1.695 142 M HN 0.125 nan 8.290 nan 0.000 0.481 143 V N 2.081 121.903 119.914 -0.154 0.000 2.733 143 V HA 0.758 4.878 4.120 -0.001 0.000 0.306 143 V C -1.625 174.300 176.094 -0.282 0.000 1.084 143 V CA -0.405 61.766 62.300 -0.214 0.000 0.905 143 V CB 1.900 33.620 31.823 -0.172 0.000 1.010 143 V HN 1.062 nan 8.190 nan 0.000 0.424 144 V N 7.785 127.417 119.914 -0.470 0.000 2.465 144 V HA 0.493 4.612 4.120 -0.001 0.000 0.279 144 V C 0.702 176.531 176.094 -0.442 0.000 1.045 144 V CA -0.096 61.847 62.300 -0.595 0.000 0.938 144 V CB 1.522 32.586 31.823 -1.266 0.000 0.986 144 V HN 1.064 nan 8.190 nan 0.000 0.467 145 M N 2.620 122.061 119.600 -0.264 0.000 2.419 145 M HA 0.450 4.929 4.480 -0.001 0.000 0.252 145 M C -0.017 176.239 176.300 -0.074 0.000 1.143 145 M CA 0.169 55.381 55.300 -0.146 0.000 0.985 145 M CB -0.230 32.319 32.600 -0.086 0.000 1.489 145 M HN 0.753 nan 8.290 nan 0.000 0.484 146 D N -1.356 118.984 120.400 -0.101 0.000 2.620 146 D HA 0.131 4.770 4.640 -0.001 0.000 0.260 146 D C -0.667 175.736 176.300 0.172 0.000 1.367 146 D CA -0.308 53.735 54.000 0.071 0.000 0.805 146 D CB -0.116 40.798 40.800 0.190 0.000 1.096 146 D HN 0.152 nan 8.370 nan 0.000 0.488 147 W N 0.458 121.696 121.300 -0.104 0.000 2.332 147 W HA 0.659 5.319 4.660 -0.001 0.000 0.351 147 W C 1.594 178.073 176.519 -0.066 0.000 1.195 147 W CA -0.680 56.579 57.345 -0.144 0.000 1.334 147 W CB 1.263 30.580 29.460 -0.238 0.000 1.206 147 W HN 0.010 nan 8.180 nan 0.000 0.637 148 G N -0.275 108.626 108.800 0.168 0.000 2.656 148 G HA2 0.010 3.969 3.960 -0.001 0.000 0.211 148 G HA3 0.010 3.969 3.960 -0.001 0.000 0.211 148 G C 0.218 175.153 174.900 0.059 0.000 1.137 148 G CA 0.288 45.446 45.100 0.098 0.000 0.802 148 G HN 0.393 nan 8.290 nan 0.000 0.527 149 E N -0.761 119.461 120.200 0.035 0.000 2.446 149 E HA 0.606 4.956 4.350 -0.001 0.000 0.267 149 E C -1.286 175.337 176.600 0.038 0.000 0.955 149 E CA -1.028 55.374 56.400 0.003 0.000 0.842 149 E CB 1.125 30.794 29.700 -0.053 0.000 1.504 149 E HN 0.015 nan 8.360 nan 0.000 0.438 150 A N 1.877 124.708 122.820 0.019 0.000 2.798 150 A HA 0.197 4.516 4.320 -0.001 0.000 0.316 150 A C 0.757 178.269 177.584 -0.120 0.000 1.506 150 A CA -0.644 51.442 52.037 0.082 0.000 1.162 150 A CB -0.077 18.965 19.000 0.069 0.000 1.138 150 A HN 0.458 nan 8.150 nan 0.000 0.532 151 K N 1.002 121.075 120.400 -0.545 0.000 2.127 151 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 151 K C 0.985 177.348 176.600 -0.395 0.000 1.047 151 K CA 1.799 57.610 56.287 -0.793 0.000 0.927 151 K CB -0.660 30.823 32.500 -1.694 0.000 0.716 151 K HN 0.740 nan 8.250 nan 0.000 0.450 152 A N 1.401 124.115 122.820 -0.176 0.000 2.387 152 A HA 0.391 4.711 4.320 -0.001 0.000 0.298 152 A C -0.052 177.482 177.584 -0.082 0.000 1.165 152 A CA -0.360 51.613 52.037 -0.107 0.000 0.814 152 A CB 1.062 19.805 19.000 -0.428 0.000 1.357 152 A HN 0.194 nan 8.150 nan 0.000 0.443 153 D N -0.974 119.407 120.400 -0.031 0.000 2.407 153 D HA 0.023 4.663 4.640 -0.001 0.000 0.208 153 D C 0.423 176.769 176.300 0.077 0.000 1.083 153 D CA 0.460 54.483 54.000 0.038 0.000 0.844 153 D CB -0.180 40.683 40.800 0.105 0.000 0.967 153 D HN 0.479 nan 8.370 nan 0.000 0.506 154 F N 1.270 121.274 119.950 0.089 0.000 2.668 154 F HA 0.494 5.020 4.527 -0.001 0.000 0.297 154 F C -0.332 175.494 175.800 0.043 0.000 1.124 154 F CA -0.537 57.502 58.000 0.065 0.000 1.353 154 F CB -0.060 38.984 39.000 0.074 0.000 0.992 154 F HN -0.327 nan 8.300 nan 0.000 0.524 155 T N -1.999 112.438 114.554 -0.194 0.000 2.821 155 T HA 0.308 4.657 4.350 -0.001 0.000 0.306 155 T C -1.287 173.320 174.700 -0.155 0.000 1.313 155 T CA -0.943 61.044 62.100 -0.189 0.000 1.012 155 T CB 2.130 70.766 68.868 -0.388 0.000 1.298 155 T HN -0.142 nan 8.240 nan 0.000 0.502 156 D N 0.422 120.732 120.400 -0.151 0.000 2.387 156 D HA 0.740 5.380 4.640 -0.001 0.000 0.251 156 D C -0.346 175.845 176.300 -0.181 0.000 1.141 156 D CA -0.212 53.711 54.000 -0.128 0.000 0.987 156 D CB 1.289 42.024 40.800 -0.108 0.000 1.116 156 D HN 0.898 nan 8.370 nan 0.000 0.491 157 A N 0.005 122.746 122.820 -0.132 0.000 2.540 157 A HA 0.527 4.846 4.320 -0.001 0.000 0.297 157 A C -1.289 176.242 177.584 -0.089 0.000 1.056 157 A CA -0.761 51.188 52.037 -0.146 0.000 0.700 157 A CB 1.442 20.391 19.000 -0.085 0.000 1.280 157 A HN 0.376 nan 8.150 nan 0.000 0.398 158 V N 2.282 122.139 119.914 -0.095 0.000 2.459 158 V HA 0.860 4.979 4.120 -0.001 0.000 0.295 158 V C -0.725 175.350 176.094 -0.032 0.000 1.029 158 V CA -0.617 61.650 62.300 -0.056 0.000 0.874 158 V CB 1.009 32.800 31.823 -0.054 0.000 0.985 158 V HN 1.373 nan 8.190 nan 0.000 0.438 159 I N 3.651 124.208 120.570 -0.021 0.000 2.404 159 I HA 0.695 4.864 4.170 -0.001 0.000 0.293 159 I C 0.430 176.528 176.117 -0.031 0.000 0.992 159 I CA -0.205 61.093 61.300 -0.003 0.000 1.149 159 I CB 1.812 39.818 38.000 0.009 0.000 1.315 159 I HN 0.654 nan 8.210 nan 0.000 0.446 160 D N 3.301 123.706 120.400 0.008 0.000 2.339 160 D HA -0.031 4.609 4.640 -0.001 0.000 0.217 160 D C 0.026 176.344 176.300 0.030 0.000 1.050 160 D CA -0.006 54.003 54.000 0.016 0.000 0.856 160 D CB -0.451 40.393 40.800 0.073 0.000 0.922 160 D HN 0.674 nan 8.370 nan 0.000 0.518 161 N N 0.138 118.858 118.700 0.032 0.000 2.727 161 N HA -0.219 4.521 4.740 -0.001 0.000 0.249 161 N C 0.893 176.529 175.510 0.210 0.000 1.048 161 N CA 0.693 53.803 53.050 0.101 0.000 0.714 161 N CB -1.030 37.475 38.487 0.031 0.000 0.959 161 N HN 0.474 nan 8.380 nan 0.000 0.544 162 A N -0.311 122.632 122.820 0.205 0.000 2.019 162 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 162 A C 1.839 179.599 177.584 0.293 0.000 1.164 162 A CA 1.264 53.440 52.037 0.231 0.000 0.644 162 A CB -0.405 18.667 19.000 0.120 0.000 0.805 162 A HN 0.478 nan 8.150 nan 0.000 0.449 163 F N 1.593 121.631 119.950 0.146 0.000 2.146 163 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 163 F C 2.239 178.154 175.800 0.191 0.000 1.096 163 F CA 1.909 60.002 58.000 0.155 0.000 1.275 163 F CB -0.228 38.831 39.000 0.100 0.000 1.008 163 F HN 0.487 nan 8.300 nan 0.000 0.480 164 E N -0.522 119.953 120.200 0.458 0.000 2.347 164 E HA -0.002 4.348 4.350 -0.001 0.000 0.196 164 E C 2.225 178.971 176.600 0.244 0.000 1.008 164 E CA 0.985 57.590 56.400 0.342 0.000 0.852 164 E CB -0.740 29.160 29.700 0.332 0.000 0.783 164 E HN 0.436 nan 8.360 nan 0.000 0.505 165 G N 1.113 110.076 108.800 0.270 0.000 2.395 165 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.214 165 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.214 165 G C 1.574 176.617 174.900 0.238 0.000 1.177 165 G CA 0.382 45.651 45.100 0.282 0.000 0.794 165 G HN 0.381 nan 8.290 nan 0.000 0.532 166 G N 0.053 109.012 108.800 0.265 0.000 2.476 166 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.218 166 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.218 166 G C 1.645 176.539 174.900 -0.011 0.000 1.164 166 G CA 1.239 46.438 45.100 0.165 0.000 0.768 166 G HN 0.400 nan 8.290 nan 0.000 0.560 167 Y N 1.011 121.193 120.300 -0.197 0.000 2.128 167 Y HA -0.131 4.418 4.550 -0.001 0.000 0.284 167 Y C 3.054 178.880 175.900 -0.122 0.000 1.154 167 Y CA 2.077 60.056 58.100 -0.201 0.000 1.149 167 Y CB -0.188 38.161 38.460 -0.185 0.000 0.976 167 Y HN 0.157 nan 8.280 nan 0.000 0.505 168 M N -0.569 119.051 119.600 0.034 0.000 2.108 168 M HA -0.273 4.207 4.480 -0.001 0.000 0.261 168 M C 2.467 178.686 176.300 -0.135 0.000 1.066 168 M CA 1.778 57.053 55.300 -0.041 0.000 1.107 168 M CB -0.733 31.865 32.600 -0.003 0.000 1.356 168 M HN 0.423 nan 8.290 nan 0.000 0.406 169 A N 0.785 123.484 122.820 -0.201 0.000 1.865 169 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 169 A C 2.394 179.861 177.584 -0.196 0.000 1.191 169 A CA 2.075 53.937 52.037 -0.292 0.000 0.623 169 A CB -1.661 16.910 19.000 -0.716 0.000 0.826 169 A HN 0.539 nan 8.150 nan 0.000 0.444 170 G N -0.721 107.927 108.800 -0.253 0.000 2.459 170 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.217 170 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.217 170 G C 1.692 176.414 174.900 -0.297 0.000 1.183 170 G CA 1.003 45.892 45.100 -0.351 0.000 0.776 170 G HN 0.356 nan 8.290 nan 0.000 0.552 171 R N -0.410 119.861 120.500 -0.382 0.000 2.113 171 R HA -0.144 4.196 4.340 -0.001 0.000 0.244 171 R C 2.167 178.409 176.300 -0.097 0.000 1.142 171 R CA 1.427 57.346 56.100 -0.302 0.000 0.953 171 R CB -1.334 28.778 30.300 -0.315 0.000 0.860 171 R HN 0.552 nan 8.270 nan 0.000 0.438 172 Y N 1.286 121.492 120.300 -0.157 0.000 2.097 172 Y HA -0.200 4.350 4.550 -0.001 0.000 0.282 172 Y C 2.293 178.180 175.900 -0.021 0.000 1.152 172 Y CA 1.720 59.774 58.100 -0.077 0.000 1.136 172 Y CB -0.473 37.944 38.460 -0.071 0.000 0.975 172 Y HN -0.042 nan 8.280 nan 0.000 0.498 173 L N -0.646 120.628 121.223 0.085 0.000 2.042 173 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 173 L C 2.477 179.376 176.870 0.048 0.000 1.076 173 L CA 1.585 56.472 54.840 0.078 0.000 0.749 173 L CB -0.658 41.457 42.059 0.093 0.000 0.893 173 L HN 0.282 nan 8.230 nan 0.000 0.432 174 I N -0.092 120.454 120.570 -0.040 0.000 2.179 174 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 174 I C 2.310 178.382 176.117 -0.075 0.000 1.088 174 I CA 1.458 62.718 61.300 -0.066 0.000 1.357 174 I CB -0.116 37.806 38.000 -0.131 0.000 1.051 174 I HN 0.262 nan 8.210 nan 0.000 0.409 175 E N -0.004 120.128 120.200 -0.114 0.000 2.409 175 E HA -0.139 4.211 4.350 -0.001 0.000 0.198 175 E C 1.683 178.187 176.600 -0.161 0.000 1.024 175 E CA 0.314 56.639 56.400 -0.125 0.000 0.861 175 E CB 0.151 29.774 29.700 -0.129 0.000 0.788 175 E HN 0.259 nan 8.360 nan 0.000 0.521 176 R N -0.782 119.606 120.500 -0.187 0.000 2.334 176 R HA 0.099 4.439 4.340 -0.001 0.000 0.216 176 R C 1.011 177.201 176.300 -0.183 0.000 0.905 176 R CA 0.708 56.686 56.100 -0.202 0.000 1.064 176 R CB 1.105 31.281 30.300 -0.207 0.000 1.046 176 R HN 0.290 nan 8.270 nan 0.000 0.508 177 G N 0.566 109.299 108.800 -0.111 0.000 2.184 177 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.206 177 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.206 177 G C -0.080 174.810 174.900 -0.017 0.000 0.995 177 G CA -0.454 44.614 45.100 -0.052 0.000 0.651 177 G HN 0.333 nan 8.290 nan 0.000 0.511 178 H N 0.124 119.247 119.070 0.089 0.000 2.525 178 H HA 0.533 5.088 4.556 -0.001 0.000 0.339 178 H C 1.131 176.477 175.328 0.029 0.000 1.109 178 H CA 0.084 56.194 56.048 0.104 0.000 1.352 178 H CB 1.263 31.057 29.762 0.054 0.000 1.461 178 H HN 0.217 nan 8.280 nan 0.000 0.533 179 R N 1.057 121.661 120.500 0.173 0.000 2.568 179 R HA 0.081 4.421 4.340 -0.001 0.000 0.254 179 R C -0.327 176.050 176.300 0.127 0.000 0.925 179 R CA 0.079 56.169 56.100 -0.016 0.000 1.025 179 R CB 0.993 31.068 30.300 -0.375 0.000 1.428 179 R HN 0.623 nan 8.270 nan 0.000 0.573 180 E N 1.589 121.929 120.200 0.233 0.000 2.173 180 E HA 0.353 4.702 4.350 -0.001 0.000 0.249 180 E C -0.978 175.698 176.600 0.127 0.000 0.923 180 E CA -0.133 56.447 56.400 0.300 0.000 0.754 180 E CB 1.171 31.075 29.700 0.339 0.000 1.177 180 E HN 0.069 nan 8.360 nan 0.000 0.430 181 I N 1.232 121.915 120.570 0.188 0.000 2.646 181 I HA 0.560 4.730 4.170 -0.001 0.000 0.299 181 I C 0.596 176.793 176.117 0.134 0.000 1.036 181 I CA -0.759 60.604 61.300 0.105 0.000 1.074 181 I CB 2.160 40.314 38.000 0.257 0.000 1.258 181 I HN 0.370 nan 8.210 nan 0.000 0.430 182 G N 2.761 111.536 108.800 -0.042 0.000 2.685 182 G HA2 0.729 4.688 3.960 -0.001 0.000 0.298 182 G HA3 0.729 4.688 3.960 -0.001 0.000 0.298 182 G C -1.774 173.079 174.900 -0.078 0.000 1.277 182 G CA -0.698 44.380 45.100 -0.036 0.000 0.986 182 G HN 0.482 nan 8.290 nan 0.000 0.487 183 V N -0.068 119.781 119.914 -0.110 0.000 2.891 183 V HA 0.634 4.753 4.120 -0.001 0.000 0.304 183 V C -1.418 174.532 176.094 -0.241 0.000 1.171 183 V CA -0.840 61.297 62.300 -0.273 0.000 0.943 183 V CB 1.726 33.306 31.823 -0.406 0.000 1.037 183 V HN 0.634 nan 8.190 nan 0.000 0.427 184 I N 9.281 129.652 120.570 -0.331 0.000 2.405 184 I HA 0.487 4.657 4.170 -0.001 0.000 0.280 184 I C -2.428 173.466 176.117 -0.371 0.000 1.027 184 I CA -1.643 59.492 61.300 -0.275 0.000 1.161 184 I CB 2.201 40.057 38.000 -0.241 0.000 1.300 184 I HN 0.505 nan 8.210 nan 0.000 0.463 185 P HA 0.335 nan 4.420 nan 0.000 0.285 185 P C -0.100 176.960 177.300 -0.400 0.000 1.285 185 P CA -0.324 62.563 63.100 -0.354 0.000 0.854 185 P CB 1.474 33.034 31.700 -0.234 0.000 1.180 186 G N 0.253 108.749 108.800 -0.507 0.000 2.547 186 G HA2 0.429 4.389 3.960 -0.001 0.000 0.291 186 G HA3 0.429 4.389 3.960 -0.001 0.000 0.291 186 G C -2.531 172.096 174.900 -0.456 0.000 1.211 186 G CA -1.686 42.892 45.100 -0.869 0.000 0.950 186 G HN 0.317 nan 8.290 nan 0.000 0.504 187 P HA -0.002 nan 4.420 nan 0.000 0.258 187 P C 1.025 178.293 177.300 -0.053 0.000 1.172 187 P CA 0.217 63.230 63.100 -0.145 0.000 0.762 187 P CB 0.446 32.115 31.700 -0.051 0.000 0.764 188 L N 2.445 123.648 121.223 -0.034 0.000 2.456 188 L HA -0.148 4.191 4.340 -0.001 0.000 0.224 188 L C 1.461 178.354 176.870 0.037 0.000 1.148 188 L CA 1.411 56.254 54.840 0.004 0.000 0.825 188 L CB -0.681 41.380 42.059 0.004 0.000 0.937 188 L HN 0.339 nan 8.230 nan 0.000 0.450 189 E N 0.287 120.516 120.200 0.047 0.000 2.481 189 E HA 0.139 4.488 4.350 -0.001 0.000 0.195 189 E C 0.673 177.342 176.600 0.115 0.000 1.047 189 E CA 0.191 56.634 56.400 0.072 0.000 0.867 189 E CB 0.159 29.899 29.700 0.067 0.000 0.858 189 E HN 0.393 nan 8.360 nan 0.000 0.513 190 A N 0.642 123.539 122.820 0.128 0.000 2.294 190 A HA 0.389 4.708 4.320 -0.001 0.000 0.330 190 A C 0.759 178.438 177.584 0.157 0.000 1.133 190 A CA -0.507 51.642 52.037 0.187 0.000 0.836 190 A CB 0.845 19.993 19.000 0.248 0.000 1.190 190 A HN 0.068 nan 8.150 nan 0.000 0.492 191 N N 0.312 119.118 118.700 0.176 0.000 2.051 191 N HA -0.182 4.558 4.740 -0.001 0.000 0.192 191 N C 1.669 177.242 175.510 0.105 0.000 1.049 191 N CA 3.000 56.132 53.050 0.137 0.000 0.845 191 N CB -0.510 38.070 38.487 0.155 0.000 1.031 191 N HN 0.706 nan 8.380 nan 0.000 0.425 192 T N -3.604 111.001 114.554 0.085 0.000 2.996 192 T HA 0.016 4.365 4.350 -0.001 0.000 0.271 192 T C 1.664 176.401 174.700 0.061 0.000 1.126 192 T CA 1.100 63.195 62.100 -0.008 0.000 1.103 192 T CB -0.816 67.960 68.868 -0.155 0.000 0.870 192 T HN 0.306 nan 8.240 nan 0.000 0.528 193 G N 1.016 109.889 108.800 0.121 0.000 2.664 193 G HA2 0.381 4.340 3.960 -0.001 0.000 0.216 193 G HA3 0.381 4.340 3.960 -0.001 0.000 0.216 193 G C 1.849 176.754 174.900 0.009 0.000 1.243 193 G CA 0.331 45.447 45.100 0.026 0.000 0.859 193 G HN 0.570 nan 8.290 nan 0.000 0.574 194 A N 0.872 123.719 122.820 0.046 0.000 1.883 194 A HA 0.120 4.440 4.320 -0.001 0.000 0.217 194 A C 2.668 180.316 177.584 0.108 0.000 1.186 194 A CA 2.329 54.406 52.037 0.067 0.000 0.624 194 A CB -1.267 17.777 19.000 0.074 0.000 0.822 194 A HN 0.651 nan 8.150 nan 0.000 0.444 195 G N -0.859 108.014 108.800 0.121 0.000 2.448 195 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.219 195 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.219 195 G C 1.742 176.749 174.900 0.178 0.000 1.127 195 G CA 0.907 46.117 45.100 0.183 0.000 0.766 195 G HN 0.599 nan 8.290 nan 0.000 0.552 196 R N -0.921 119.645 120.500 0.111 0.000 2.127 196 R HA 0.188 4.528 4.340 -0.001 0.000 0.217 196 R C 2.286 178.735 176.300 0.248 0.000 1.074 196 R CA 0.272 56.465 56.100 0.154 0.000 0.991 196 R CB -0.335 29.983 30.300 0.029 0.000 0.895 196 R HN 0.318 nan 8.270 nan 0.000 0.450 197 L N 1.038 122.367 121.223 0.177 0.000 2.056 197 L HA -0.033 4.307 4.340 -0.001 0.000 0.207 197 L C 2.163 179.186 176.870 0.255 0.000 1.078 197 L CA 1.811 56.779 54.840 0.214 0.000 0.749 197 L CB -0.665 41.458 42.059 0.106 0.000 0.901 197 L HN 0.110 nan 8.230 nan 0.000 0.433 198 A N -0.555 122.374 122.820 0.182 0.000 1.855 198 A HA -0.032 4.288 4.320 -0.001 0.000 0.215 198 A C 2.364 179.933 177.584 -0.024 0.000 1.191 198 A CA 1.451 53.593 52.037 0.175 0.000 0.613 198 A CB -1.613 17.560 19.000 0.288 0.000 0.829 198 A HN 0.498 nan 8.150 nan 0.000 0.442 199 G N -1.259 107.324 108.800 -0.361 0.000 2.469 199 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.220 199 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.220 199 G C 1.469 176.212 174.900 -0.262 0.000 1.136 199 G CA 1.264 45.757 45.100 -1.012 0.000 0.759 199 G HN 0.503 nan 8.290 nan 0.000 0.562 200 F N 0.468 120.337 119.950 -0.135 0.000 2.146 200 F HA 0.101 4.627 4.527 -0.001 0.000 0.298 200 F C 2.525 178.311 175.800 -0.023 0.000 1.096 200 F CA 1.567 59.522 58.000 -0.074 0.000 1.275 200 F CB -0.024 39.045 39.000 0.114 0.000 1.008 200 F HN 0.115 nan 8.300 nan 0.000 0.480 201 M N 0.849 120.528 119.600 0.132 0.000 2.296 201 M HA -0.103 4.376 4.480 -0.001 0.000 0.265 201 M C 2.087 178.371 176.300 -0.028 0.000 1.064 201 M CA 1.523 56.852 55.300 0.048 0.000 1.109 201 M CB -0.499 32.201 32.600 0.166 0.000 1.396 201 M HN 0.201 nan 8.290 nan 0.000 0.430 202 K N -0.020 120.391 120.400 0.018 0.000 2.001 202 K HA -0.059 4.260 4.320 -0.001 0.000 0.208 202 K C 1.861 178.519 176.600 0.096 0.000 1.048 202 K CA 1.870 58.227 56.287 0.116 0.000 0.932 202 K CB -0.604 32.036 32.500 0.235 0.000 0.715 202 K HN 0.175 nan 8.250 nan 0.000 0.437 203 A N 1.214 124.044 122.820 0.017 0.000 1.948 203 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 203 A C 2.223 179.657 177.584 -0.249 0.000 1.177 203 A CA 2.038 53.925 52.037 -0.250 0.000 0.636 203 A CB -0.601 17.957 19.000 -0.736 0.000 0.815 203 A HN 0.425 nan 8.150 nan 0.000 0.449 204 M N -0.104 119.306 119.600 -0.317 0.000 2.086 204 M HA -0.165 4.315 4.480 -0.001 0.000 0.261 204 M C 2.212 178.440 176.300 -0.120 0.000 1.067 204 M CA 2.018 57.164 55.300 -0.257 0.000 1.116 204 M CB -1.502 30.941 32.600 -0.262 0.000 1.348 204 M HN 0.817 nan 8.290 nan 0.000 0.407 205 E N 0.412 120.573 120.200 -0.066 0.000 2.150 205 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 205 E C 1.592 178.187 176.600 -0.009 0.000 0.985 205 E CA 1.189 57.578 56.400 -0.019 0.000 0.814 205 E CB -0.369 29.337 29.700 0.011 0.000 0.752 205 E HN 0.582 nan 8.360 nan 0.000 0.466 206 E N 0.368 120.570 120.200 0.004 0.000 2.204 206 E HA -0.105 4.244 4.350 -0.001 0.000 0.195 206 E C 1.566 178.154 176.600 -0.021 0.000 0.990 206 E CA 1.015 57.428 56.400 0.022 0.000 0.821 206 E CB 0.010 29.758 29.700 0.080 0.000 0.750 206 E HN 0.443 nan 8.360 nan 0.000 0.477 207 A N 0.035 122.816 122.820 -0.064 0.000 2.345 207 A HA 0.152 4.472 4.320 -0.001 0.000 0.225 207 A C 0.761 178.299 177.584 -0.078 0.000 1.243 207 A CA -0.130 51.858 52.037 -0.082 0.000 0.875 207 A CB 0.008 18.934 19.000 -0.124 0.000 0.929 207 A HN 0.214 nan 8.150 nan 0.000 0.502 208 M N -1.483 118.083 119.600 -0.056 0.000 2.751 208 M HA -0.178 4.302 4.480 -0.001 0.000 0.199 208 M C -0.650 175.615 176.300 -0.057 0.000 0.550 208 M CA 0.700 55.971 55.300 -0.048 0.000 0.640 208 M CB -1.943 30.629 32.600 -0.047 0.000 2.351 208 M HN 0.393 nan 8.290 nan 0.000 0.613 209 I N 2.148 122.679 120.570 -0.065 0.000 2.385 209 I HA 0.264 4.433 4.170 -0.001 0.000 0.294 209 I C 0.759 176.866 176.117 -0.017 0.000 0.988 209 I CA -0.425 60.845 61.300 -0.050 0.000 1.265 209 I CB 1.266 39.227 38.000 -0.064 0.000 1.388 209 I HN 0.001 nan 8.210 nan 0.000 0.480 210 K N 7.076 127.479 120.400 0.006 0.000 2.307 210 K HA 0.372 4.692 4.320 -0.001 0.000 0.263 210 K C -0.820 175.810 176.600 0.050 0.000 0.973 210 K CA -0.696 55.601 56.287 0.017 0.000 0.846 210 K CB 1.660 34.156 32.500 -0.007 0.000 1.100 210 K HN 0.353 nan 8.250 nan 0.000 0.438 211 V N 3.396 123.361 119.914 0.085 0.000 2.320 211 V HA 0.281 4.400 4.120 -0.001 0.000 0.265 211 V C -2.195 173.932 176.094 0.056 0.000 1.048 211 V CA -1.861 60.521 62.300 0.137 0.000 0.865 211 V CB 0.286 32.277 31.823 0.280 0.000 1.043 211 V HN 0.702 nan 8.190 nan 0.000 0.474 212 P HA 0.026 nan 4.420 nan 0.000 0.260 212 P C 0.716 177.969 177.300 -0.079 0.000 1.172 212 P CA 0.425 63.407 63.100 -0.198 0.000 0.760 212 P CB 0.665 32.004 31.700 -0.601 0.000 0.773 213 E N 2.213 122.387 120.200 -0.043 0.000 2.219 213 E HA -0.238 4.112 4.350 -0.001 0.000 0.198 213 E C 1.431 178.050 176.600 0.033 0.000 0.998 213 E CA 1.726 58.133 56.400 0.011 0.000 0.818 213 E CB -0.890 28.813 29.700 0.005 0.000 0.741 213 E HN 0.416 nan 8.360 nan 0.000 0.477 214 S N -1.024 114.664 115.700 -0.020 0.000 2.595 214 S HA -0.075 4.394 4.470 -0.001 0.000 0.235 214 S C 0.603 175.364 174.600 0.269 0.000 0.974 214 S CA 0.248 58.478 58.200 0.051 0.000 0.942 214 S CB -0.390 62.797 63.200 -0.021 0.000 0.766 214 S HN 0.460 nan 8.310 nan 0.000 0.536 215 W N 1.590 122.881 121.300 -0.016 0.000 3.008 215 W HA 0.536 5.195 4.660 -0.001 0.000 0.355 215 W C 0.269 176.768 176.519 -0.033 0.000 1.095 215 W CA -1.538 55.790 57.345 -0.028 0.000 1.738 215 W CB 0.194 29.639 29.460 -0.025 0.000 1.091 215 W HN 0.259 nan 8.180 nan 0.000 0.574 216 I N 1.329 122.002 120.570 0.172 0.000 2.382 216 I HA 0.579 4.749 4.170 -0.001 0.000 0.286 216 I C -1.279 174.847 176.117 0.015 0.000 1.002 216 I CA -0.702 60.637 61.300 0.065 0.000 1.135 216 I CB 1.266 39.306 38.000 0.065 0.000 1.288 216 I HN -0.304 nan 8.210 nan 0.000 0.448 217 V N 6.536 126.427 119.914 -0.038 0.000 2.577 217 V HA 0.342 4.461 4.120 -0.001 0.000 0.303 217 V C 0.117 176.155 176.094 -0.093 0.000 1.042 217 V CA -0.721 61.550 62.300 -0.049 0.000 0.872 217 V CB 1.621 33.419 31.823 -0.042 0.000 0.998 217 V HN 0.711 nan 8.190 nan 0.000 0.423 218 Q N 2.030 121.779 119.800 -0.084 0.000 2.330 218 Q HA 0.410 4.749 4.340 -0.001 0.000 0.279 218 Q C 0.399 176.320 176.000 -0.132 0.000 1.024 218 Q CA 0.604 56.336 55.803 -0.117 0.000 0.900 218 Q CB 1.781 30.466 28.738 -0.088 0.000 1.221 218 Q HN 1.025 nan 8.270 nan 0.000 0.396 219 G N 1.125 109.806 108.800 -0.199 0.000 3.175 219 G HA2 0.443 4.403 3.960 -0.001 0.000 0.255 219 G HA3 0.443 4.403 3.960 -0.001 0.000 0.255 219 G C -0.762 173.981 174.900 -0.260 0.000 1.352 219 G CA -0.528 44.452 45.100 -0.200 0.000 1.037 219 G HN 0.667 nan 8.290 nan 0.000 0.556 220 D N -3.076 117.181 120.400 -0.239 0.000 2.636 220 D HA 0.204 4.843 4.640 -0.001 0.000 0.270 220 D C 0.390 176.608 176.300 -0.136 0.000 1.430 220 D CA -0.631 53.240 54.000 -0.215 0.000 0.796 220 D CB -0.122 40.654 40.800 -0.040 0.000 1.117 220 D HN 0.221 nan 8.370 nan 0.000 0.480 221 F N -0.228 119.689 119.950 -0.055 0.000 2.619 221 F HA -0.226 4.300 4.527 -0.001 0.000 0.425 221 F C 0.208 175.992 175.800 -0.027 0.000 0.575 221 F CA 0.450 58.405 58.000 -0.075 0.000 1.289 221 F CB -1.325 37.610 39.000 -0.108 0.000 1.859 221 F HN 0.067 nan 8.300 nan 0.000 0.280 222 E N 2.578 122.855 120.200 0.128 0.000 2.197 222 E HA 0.214 4.564 4.350 -0.001 0.000 0.281 222 E C -1.491 175.148 176.600 0.065 0.000 0.995 222 E CA -1.463 55.000 56.400 0.104 0.000 0.808 222 E CB 1.182 30.941 29.700 0.099 0.000 1.093 222 E HN -0.073 nan 8.360 nan 0.000 0.394 223 P HA -0.261 nan 4.420 nan 0.000 0.218 223 P C 1.162 178.497 177.300 0.058 0.000 1.150 223 P CA 1.428 64.557 63.100 0.050 0.000 0.841 223 P CB 0.514 32.231 31.700 0.029 0.000 0.784 224 E N 0.774 120.996 120.200 0.037 0.000 2.072 224 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 224 E C 2.181 178.824 176.600 0.072 0.000 0.985 224 E CA 1.933 58.353 56.400 0.033 0.000 0.801 224 E CB -0.598 29.098 29.700 -0.007 0.000 0.750 224 E HN 0.274 nan 8.360 nan 0.000 0.452 225 S N -0.382 115.340 115.700 0.037 0.000 2.383 225 S HA -0.125 4.345 4.470 -0.001 0.000 0.229 225 S C 2.213 176.817 174.600 0.007 0.000 1.030 225 S CA 0.990 59.195 58.200 0.009 0.000 1.002 225 S CB -1.136 62.043 63.200 -0.035 0.000 0.829 225 S HN 0.409 nan 8.310 nan 0.000 0.467 226 G N 0.497 109.307 108.800 0.015 0.000 2.433 226 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 226 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 226 G C 1.193 176.105 174.900 0.019 0.000 1.186 226 G CA 0.921 46.019 45.100 -0.004 0.000 0.779 226 G HN 0.524 nan 8.290 nan 0.000 0.543 227 Y N 1.563 121.835 120.300 -0.046 0.000 2.014 227 Y HA -0.272 4.277 4.550 -0.001 0.000 0.272 227 Y C 3.194 179.070 175.900 -0.040 0.000 1.164 227 Y CA 2.563 60.639 58.100 -0.041 0.000 1.114 227 Y CB -0.249 38.190 38.460 -0.034 0.000 0.961 227 Y HN 0.093 nan 8.280 nan 0.000 0.489 228 R N 0.168 120.794 120.500 0.211 0.000 2.096 228 R HA -0.223 4.116 4.340 -0.001 0.000 0.240 228 R C 2.538 178.831 176.300 -0.012 0.000 1.139 228 R CA 1.591 57.750 56.100 0.098 0.000 0.952 228 R CB -1.120 29.232 30.300 0.088 0.000 0.854 228 R HN 0.523 nan 8.270 nan 0.000 0.436 229 A N 0.519 123.320 122.820 -0.031 0.000 1.849 229 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 229 A C 2.136 179.663 177.584 -0.095 0.000 1.202 229 A CA 1.993 53.992 52.037 -0.064 0.000 0.629 229 A CB -0.654 18.296 19.000 -0.085 0.000 0.834 229 A HN 0.266 nan 8.150 nan 0.000 0.447 230 M N -0.300 119.222 119.600 -0.130 0.000 2.089 230 M HA -0.251 4.229 4.480 -0.001 0.000 0.257 230 M C 2.194 178.397 176.300 -0.161 0.000 1.071 230 M CA 2.385 57.588 55.300 -0.162 0.000 1.096 230 M CB -0.926 31.555 32.600 -0.200 0.000 1.330 230 M HN 0.647 nan 8.290 nan 0.000 0.403 231 Q N -0.704 118.987 119.800 -0.182 0.000 2.002 231 Q HA -0.266 4.074 4.340 -0.001 0.000 0.204 231 Q C 2.213 178.167 176.000 -0.076 0.000 0.988 231 Q CA 2.259 57.974 55.803 -0.147 0.000 0.843 231 Q CB -0.321 28.336 28.738 -0.136 0.000 0.908 231 Q HN 0.632 nan 8.270 nan 0.000 0.420 232 Q N -0.188 119.583 119.800 -0.048 0.000 2.152 232 Q HA -0.206 4.133 4.340 -0.001 0.000 0.206 232 Q C 2.169 178.164 176.000 -0.007 0.000 0.985 232 Q CA 1.660 57.456 55.803 -0.013 0.000 0.863 232 Q CB -0.128 28.608 28.738 -0.002 0.000 0.904 232 Q HN 0.550 nan 8.270 nan 0.000 0.422 233 I N 0.453 120.994 120.570 -0.049 0.000 2.113 233 I HA -0.287 3.882 4.170 -0.001 0.000 0.238 233 I C 2.260 178.327 176.117 -0.083 0.000 1.070 233 I CA 1.293 62.547 61.300 -0.077 0.000 1.332 233 I CB -0.901 36.987 38.000 -0.186 0.000 1.044 233 I HN 0.239 nan 8.210 nan 0.000 0.402 234 L N 0.039 121.199 121.223 -0.105 0.000 2.362 234 L HA -0.049 4.290 4.340 -0.001 0.000 0.219 234 L C 1.815 178.668 176.870 -0.027 0.000 1.134 234 L CA 0.528 55.319 54.840 -0.083 0.000 0.807 234 L CB -0.610 41.390 42.059 -0.097 0.000 0.927 234 L HN 0.100 nan 8.230 nan 0.000 0.447 235 S N 0.564 116.255 115.700 -0.016 0.000 2.930 235 S HA 0.083 4.552 4.470 -0.001 0.000 0.257 235 S C 0.142 174.766 174.600 0.040 0.000 1.208 235 S CA -0.155 58.049 58.200 0.007 0.000 1.233 235 S CB -0.551 62.650 63.200 0.002 0.000 0.900 235 S HN 0.482 nan 8.310 nan 0.000 0.472 236 Q N -0.501 119.338 119.800 0.065 0.000 2.340 236 Q HA 0.442 4.781 4.340 -0.001 0.000 0.276 236 Q C -2.427 173.660 176.000 0.145 0.000 1.048 236 Q CA -1.775 54.096 55.803 0.112 0.000 0.832 236 Q CB 1.352 30.181 28.738 0.152 0.000 1.373 236 Q HN -0.051 nan 8.270 nan 0.000 0.409 237 P HA -0.300 nan 4.420 nan 0.000 0.216 237 P C -0.304 177.136 177.300 0.233 0.000 1.167 237 P CA 1.648 64.836 63.100 0.147 0.000 0.933 237 P CB -0.086 31.689 31.700 0.125 0.000 0.793 238 H N 0.344 119.515 119.070 0.168 0.000 2.504 238 H HA 0.405 4.960 4.556 -0.001 0.000 0.322 238 H C 0.336 175.950 175.328 0.476 0.000 1.055 238 H CA -1.070 55.131 56.048 0.255 0.000 1.231 238 H CB 0.752 30.630 29.762 0.194 0.000 1.417 238 H HN 0.071 nan 8.280 nan 0.000 0.472 239 R N 4.900 125.567 120.500 0.277 0.000 2.854 239 R HA 0.555 4.895 4.340 -0.001 0.000 0.271 239 R C -3.016 173.024 176.300 -0.432 0.000 0.996 239 R CA -2.146 53.922 56.100 -0.054 0.000 0.961 239 R CB 1.587 31.822 30.300 -0.107 0.000 1.182 239 R HN 0.346 nan 8.270 nan 0.000 0.479 240 P HA 0.024 nan 4.420 nan 0.000 0.275 240 P C 0.055 177.130 177.300 -0.374 0.000 1.266 240 P CA -0.305 62.202 63.100 -0.988 0.000 0.793 240 P CB 0.978 31.940 31.700 -1.230 0.000 1.074 241 T N -3.994 110.467 114.554 -0.156 0.000 3.040 241 T HA 0.533 4.883 4.350 -0.001 0.000 0.250 241 T C 0.476 175.109 174.700 -0.111 0.000 1.058 241 T CA -0.008 62.085 62.100 -0.011 0.000 0.988 241 T CB -0.102 68.896 68.868 0.216 0.000 0.993 241 T HN 0.652 nan 8.240 nan 0.000 0.519 242 A N 0.356 123.037 122.820 -0.231 0.000 2.604 242 A HA 0.720 5.039 4.320 -0.001 0.000 0.295 242 A C -1.584 175.873 177.584 -0.212 0.000 1.067 242 A CA -0.748 51.093 52.037 -0.326 0.000 0.683 242 A CB 1.797 20.342 19.000 -0.759 0.000 1.281 242 A HN 0.342 nan 8.150 nan 0.000 0.407 243 V N 1.257 121.083 119.914 -0.146 0.000 2.686 243 V HA 0.552 4.672 4.120 -0.001 0.000 0.306 243 V C -1.300 174.807 176.094 0.021 0.000 1.065 243 V CA -0.420 61.825 62.300 -0.092 0.000 0.894 243 V CB 1.765 33.500 31.823 -0.146 0.000 1.004 243 V HN 0.925 nan 8.190 nan 0.000 0.424 244 F N 5.153 124.978 119.950 -0.208 0.000 2.385 244 F HA 0.659 5.186 4.527 -0.001 0.000 0.360 244 F C -0.137 175.512 175.800 -0.252 0.000 1.122 244 F CA -1.403 56.450 58.000 -0.244 0.000 1.090 244 F CB 0.905 39.585 39.000 -0.533 0.000 1.150 244 F HN 0.613 nan 8.300 nan 0.000 0.472 245 C N 6.191 125.213 119.300 -0.464 0.000 2.281 245 C HA 0.571 5.031 4.460 -0.001 0.000 0.323 245 C C 1.527 176.129 174.990 -0.647 0.000 1.270 245 C CA -0.122 58.583 59.018 -0.522 0.000 1.559 245 C CB -0.225 27.403 27.740 -0.187 0.000 2.239 245 C HN 1.072 nan 8.230 nan 0.000 0.488 246 G N 3.673 112.027 108.800 -0.744 0.000 2.843 246 G HA2 0.407 4.367 3.960 -0.001 0.000 0.205 246 G HA3 0.407 4.367 3.960 -0.001 0.000 0.205 246 G C 0.628 175.481 174.900 -0.077 0.000 1.160 246 G CA 0.713 45.527 45.100 -0.478 0.000 0.819 246 G HN 1.415 nan 8.290 nan 0.000 0.516 247 G N -0.889 107.922 108.800 0.019 0.000 2.717 247 G HA2 0.374 4.334 3.960 -0.001 0.000 0.300 247 G HA3 0.374 4.334 3.960 -0.001 0.000 0.300 247 G C -0.203 174.772 174.900 0.125 0.000 1.424 247 G CA -0.407 44.771 45.100 0.130 0.000 1.033 247 G HN -0.085 nan 8.290 nan 0.000 0.577 248 D N 1.141 121.622 120.400 0.135 0.000 2.123 248 D HA -0.131 4.508 4.640 -0.001 0.000 0.196 248 D C 2.593 179.070 176.300 0.295 0.000 0.992 248 D CA 0.793 54.906 54.000 0.187 0.000 0.833 248 D CB 0.243 41.105 40.800 0.104 0.000 0.954 248 D HN 0.369 nan 8.370 nan 0.000 0.455 249 I N 0.398 121.099 120.570 0.218 0.000 2.286 249 I HA -0.189 3.981 4.170 -0.001 0.000 0.248 249 I C 2.346 178.536 176.117 0.122 0.000 1.115 249 I CA 0.912 62.324 61.300 0.188 0.000 1.392 249 I CB -0.797 37.286 38.000 0.138 0.000 1.065 249 I HN 0.119 nan 8.210 nan 0.000 0.418 250 M N 0.318 119.983 119.600 0.109 0.000 2.175 250 M HA -0.116 4.364 4.480 -0.001 0.000 0.264 250 M C 2.490 178.816 176.300 0.043 0.000 1.063 250 M CA 1.602 56.932 55.300 0.051 0.000 1.119 250 M CB -0.385 32.212 32.600 -0.005 0.000 1.377 250 M HN 0.232 nan 8.290 nan 0.000 0.415 251 A N 0.487 123.359 122.820 0.087 0.000 1.908 251 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 251 A C 2.187 179.826 177.584 0.090 0.000 1.181 251 A CA 1.825 53.922 52.037 0.100 0.000 0.627 251 A CB -0.744 18.365 19.000 0.181 0.000 0.818 251 A HN 0.548 nan 8.150 nan 0.000 0.445 252 M N -0.304 119.349 119.600 0.089 0.000 2.082 252 M HA -0.173 4.306 4.480 -0.001 0.000 0.258 252 M C 2.048 178.290 176.300 -0.098 0.000 1.069 252 M CA 2.154 57.339 55.300 -0.192 0.000 1.102 252 M CB -0.468 31.913 32.600 -0.365 0.000 1.336 252 M HN 0.416 nan 8.290 nan 0.000 0.404 253 G N -0.896 107.896 108.800 -0.012 0.000 2.408 253 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.217 253 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.217 253 G C 1.458 176.379 174.900 0.034 0.000 1.150 253 G CA 0.786 45.925 45.100 0.064 0.000 0.776 253 G HN 0.642 nan 8.290 nan 0.000 0.542 254 A N 0.164 122.973 122.820 -0.018 0.000 2.015 254 A HA 0.147 4.467 4.320 -0.001 0.000 0.219 254 A C 2.289 179.823 177.584 -0.085 0.000 1.163 254 A CA 1.067 53.058 52.037 -0.077 0.000 0.646 254 A CB -0.267 18.693 19.000 -0.067 0.000 0.806 254 A HN 0.300 nan 8.150 nan 0.000 0.448 255 L N -0.650 120.548 121.223 -0.042 0.000 2.005 255 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 255 L C 2.763 179.606 176.870 -0.045 0.000 1.072 255 L CA 1.609 56.429 54.840 -0.033 0.000 0.744 255 L CB -1.404 40.646 42.059 -0.015 0.000 0.895 255 L HN 0.594 nan 8.230 nan 0.000 0.433 256 C N -0.595 118.691 119.300 -0.024 0.000 2.367 256 C HA -0.295 4.165 4.460 -0.001 0.000 0.276 256 C C 3.031 178.007 174.990 -0.023 0.000 1.195 256 C CA 1.238 60.274 59.018 0.031 0.000 1.756 256 C CB -1.221 26.608 27.740 0.149 0.000 2.046 256 C HN 0.620 nan 8.230 nan 0.000 0.453 257 A N 0.209 122.887 122.820 -0.236 0.000 1.917 257 A HA 0.004 4.324 4.320 -0.001 0.000 0.219 257 A C 2.472 179.901 177.584 -0.257 0.000 1.182 257 A CA 2.710 54.421 52.037 -0.544 0.000 0.633 257 A CB -1.222 17.189 19.000 -0.982 0.000 0.819 257 A HN 0.971 nan 8.150 nan 0.000 0.448 258 A N -0.073 122.641 122.820 -0.177 0.000 1.877 258 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 258 A C 1.841 179.382 177.584 -0.071 0.000 1.186 258 A CA 2.184 54.152 52.037 -0.114 0.000 0.620 258 A CB -0.832 18.116 19.000 -0.086 0.000 0.822 258 A HN 0.605 nan 8.150 nan 0.000 0.443 259 D N -0.593 119.777 120.400 -0.051 0.000 2.149 259 D HA -0.171 4.469 4.640 -0.001 0.000 0.198 259 D C 1.826 178.118 176.300 -0.013 0.000 0.990 259 D CA 1.626 55.614 54.000 -0.020 0.000 0.839 259 D CB -0.149 40.648 40.800 -0.005 0.000 0.948 259 D HN 0.632 nan 8.370 nan 0.000 0.460 260 E N -0.901 119.289 120.200 -0.018 0.000 2.274 260 E HA -0.069 4.281 4.350 -0.001 0.000 0.194 260 E C 1.439 178.033 176.600 -0.009 0.000 0.996 260 E CA 0.589 56.993 56.400 0.007 0.000 0.840 260 E CB 0.041 29.780 29.700 0.066 0.000 0.772 260 E HN 0.533 nan 8.360 nan 0.000 0.491 261 M N -0.847 118.730 119.600 -0.037 0.000 2.494 261 M HA 0.236 4.716 4.480 -0.001 0.000 0.232 261 M C 1.083 177.371 176.300 -0.020 0.000 1.137 261 M CA 0.534 55.816 55.300 -0.031 0.000 1.012 261 M CB 0.535 33.105 32.600 -0.050 0.000 1.567 261 M HN 0.147 nan 8.290 nan 0.000 0.486 262 G N 1.823 110.614 108.800 -0.015 0.000 2.153 262 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.252 262 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.252 262 G C -0.202 174.692 174.900 -0.011 0.000 0.994 262 G CA -0.162 44.933 45.100 -0.008 0.000 0.698 262 G HN 0.363 nan 8.290 nan 0.000 0.521 263 L N 0.220 121.429 121.223 -0.022 0.000 2.350 263 L HA 0.666 5.005 4.340 -0.001 0.000 0.275 263 L C 0.725 177.585 176.870 -0.017 0.000 1.099 263 L CA -1.013 53.814 54.840 -0.023 0.000 0.808 263 L CB 1.248 43.283 42.059 -0.040 0.000 1.149 263 L HN 0.106 nan 8.230 nan 0.000 0.442 264 R N 2.131 122.626 120.500 -0.008 0.000 2.265 264 R HA 0.547 4.887 4.340 -0.001 0.000 0.319 264 R C -1.386 174.916 176.300 0.003 0.000 1.006 264 R CA -0.618 55.482 56.100 0.000 0.000 0.880 264 R CB 1.238 31.541 30.300 0.006 0.000 1.077 264 R HN 0.335 nan 8.270 nan 0.000 0.454 265 V N 6.878 126.796 119.914 0.008 0.000 2.417 265 V HA 0.375 4.494 4.120 -0.001 0.000 0.291 265 V C -1.600 174.511 176.094 0.029 0.000 1.024 265 V CA -1.241 61.068 62.300 0.015 0.000 0.861 265 V CB 1.948 33.778 31.823 0.013 0.000 0.985 265 V HN 0.682 nan 8.190 nan 0.000 0.436 266 P HA 0.149 nan 4.420 nan 0.000 0.274 266 P C 0.649 177.973 177.300 0.041 0.000 1.352 266 P CA -0.081 63.042 63.100 0.039 0.000 0.947 266 P CB 0.777 32.513 31.700 0.060 0.000 1.437 267 Q N 0.301 120.121 119.800 0.032 0.000 2.197 267 Q HA -0.159 4.181 4.340 -0.001 0.000 0.207 267 Q C 1.465 177.481 176.000 0.026 0.000 0.984 267 Q CA 1.841 57.662 55.803 0.030 0.000 0.869 267 Q CB -0.593 28.158 28.738 0.021 0.000 0.906 267 Q HN 0.316 nan 8.270 nan 0.000 0.426 268 D N -1.049 119.361 120.400 0.016 0.000 2.323 268 D HA 0.072 4.712 4.640 -0.001 0.000 0.218 268 D C 0.036 176.338 176.300 0.002 0.000 0.973 268 D CA 0.619 54.624 54.000 0.008 0.000 0.890 268 D CB 0.827 41.625 40.800 -0.004 0.000 1.011 268 D HN 0.104 nan 8.370 nan 0.000 0.499 269 V N -0.838 119.071 119.914 -0.008 0.000 2.888 269 V HA 0.550 4.670 4.120 -0.001 0.000 0.309 269 V C -0.194 175.888 176.094 -0.020 0.000 1.114 269 V CA -1.005 61.275 62.300 -0.033 0.000 0.940 269 V CB 2.163 33.941 31.823 -0.075 0.000 1.021 269 V HN -0.230 nan 8.190 nan 0.000 0.426 270 S N 2.537 118.208 115.700 -0.049 0.000 2.541 270 S HA 0.860 5.329 4.470 -0.001 0.000 0.283 270 S C -0.775 173.787 174.600 -0.063 0.000 1.196 270 S CA -0.414 57.760 58.200 -0.043 0.000 1.062 270 S CB 1.246 64.389 63.200 -0.096 0.000 1.009 270 S HN 0.821 nan 8.310 nan 0.000 0.502 271 L N 4.747 125.969 121.223 -0.003 0.000 2.436 271 L HA 0.721 5.061 4.340 -0.001 0.000 0.268 271 L C -1.253 175.655 176.870 0.064 0.000 0.974 271 L CA -0.393 54.455 54.840 0.014 0.000 0.826 271 L CB 1.576 43.642 42.059 0.011 0.000 1.291 271 L HN 0.710 nan 8.230 nan 0.000 0.406 272 I N 3.725 124.360 120.570 0.107 0.000 2.545 272 I HA 0.769 4.939 4.170 -0.001 0.000 0.292 272 I C 0.194 176.442 176.117 0.218 0.000 1.040 272 I CA -0.292 61.093 61.300 0.142 0.000 1.068 272 I CB 1.866 39.956 38.000 0.151 0.000 1.251 272 I HN 0.767 nan 8.210 nan 0.000 0.424 273 G N 4.996 113.890 108.800 0.155 0.000 2.945 273 G HA2 0.399 4.358 3.960 -0.001 0.000 0.156 273 G HA3 0.399 4.358 3.960 -0.001 0.000 0.156 273 G C -1.858 173.223 174.900 0.302 0.000 1.375 273 G CA -0.107 45.103 45.100 0.183 0.000 1.039 273 G HN 0.554 nan 8.290 nan 0.000 0.586 274 Y N -0.802 119.554 120.300 0.093 0.000 2.232 274 Y HA 0.368 4.918 4.550 -0.001 0.000 0.316 274 Y C -0.684 175.227 175.900 0.017 0.000 1.345 274 Y CA -0.694 57.464 58.100 0.095 0.000 1.315 274 Y CB 1.168 39.725 38.460 0.160 0.000 1.295 274 Y HN 0.613 nan 8.280 nan 0.000 0.412 275 D N 1.843 122.435 120.400 0.321 0.000 2.582 275 D HA -0.156 4.484 4.640 -0.001 0.000 0.224 275 D C -0.258 176.055 176.300 0.022 0.000 0.582 275 D CA 1.006 55.136 54.000 0.216 0.000 0.914 275 D CB -0.842 40.060 40.800 0.169 0.000 1.518 275 D HN 0.485 nan 8.370 nan 0.000 0.690 276 N N 0.801 119.498 118.700 -0.006 0.000 2.708 276 N HA -0.163 4.577 4.740 -0.001 0.000 0.255 276 N C -0.862 174.634 175.510 -0.024 0.000 1.046 276 N CA 0.694 53.730 53.050 -0.023 0.000 0.715 276 N CB -1.130 37.414 38.487 0.096 0.000 0.895 276 N HN 0.248 nan 8.380 nan 0.000 0.545 277 V N 1.943 121.835 119.914 -0.037 0.000 2.843 277 V HA 0.035 4.154 4.120 -0.001 0.000 0.305 277 V C 2.160 178.241 176.094 -0.021 0.000 1.065 277 V CA 0.097 62.391 62.300 -0.009 0.000 1.116 277 V CB 0.930 32.773 31.823 0.034 0.000 0.968 277 V HN 0.516 nan 8.190 nan 0.000 0.487 278 R N 3.097 123.604 120.500 0.012 0.000 2.246 278 R HA -0.230 4.109 4.340 -0.001 0.000 0.266 278 R C 1.024 177.362 176.300 0.063 0.000 1.163 278 R CA 2.361 58.482 56.100 0.036 0.000 0.992 278 R CB -0.225 30.102 30.300 0.046 0.000 0.895 278 R HN 0.962 nan 8.270 nan 0.000 0.465 279 N N -1.930 116.815 118.700 0.075 0.000 2.497 279 N HA 0.192 4.931 4.740 -0.001 0.000 0.284 279 N C 0.518 176.022 175.510 -0.010 0.000 1.459 279 N CA 0.183 53.332 53.050 0.164 0.000 0.899 279 N CB 1.106 39.768 38.487 0.291 0.000 1.316 279 N HN -0.009 nan 8.380 nan 0.000 0.500 280 A N 1.281 123.864 122.820 -0.396 0.000 2.066 280 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 280 A C 2.240 179.444 177.584 -0.632 0.000 1.157 280 A CA 0.450 51.816 52.037 -1.118 0.000 0.670 280 A CB -0.380 18.130 19.000 -0.818 0.000 0.804 280 A HN 0.283 nan 8.150 nan 0.000 0.453 281 R N -1.069 119.206 120.500 -0.376 0.000 2.237 281 R HA -0.102 4.237 4.340 -0.001 0.000 0.219 281 R C 0.154 176.191 176.300 -0.438 0.000 1.080 281 R CA 1.120 56.964 56.100 -0.427 0.000 0.995 281 R CB -0.260 29.684 30.300 -0.593 0.000 0.875 281 R HN 0.600 nan 8.270 nan 0.000 0.462 282 Y N -0.895 119.437 120.300 0.054 0.000 2.524 282 Y HA 0.204 4.753 4.550 -0.001 0.000 0.266 282 Y C 0.161 176.247 175.900 0.309 0.000 1.180 282 Y CA -0.718 57.470 58.100 0.146 0.000 1.244 282 Y CB 0.070 38.604 38.460 0.123 0.000 1.125 282 Y HN -0.203 nan 8.280 nan 0.000 0.524 283 F N 0.229 120.237 119.950 0.096 0.000 2.426 283 F HA 0.305 4.831 4.527 -0.001 0.000 0.309 283 F C 0.944 176.780 175.800 0.059 0.000 1.246 283 F CA -0.741 57.303 58.000 0.073 0.000 1.229 283 F CB 0.338 39.364 39.000 0.044 0.000 1.255 283 F HN -0.350 nan 8.300 nan 0.000 0.558 284 T N 3.786 118.476 114.554 0.226 0.000 2.892 284 T HA 0.364 4.713 4.350 -0.001 0.000 0.311 284 T C -2.325 172.437 174.700 0.103 0.000 1.033 284 T CA -1.037 61.143 62.100 0.133 0.000 0.991 284 T CB 1.314 70.235 68.868 0.088 0.000 0.981 284 T HN 0.235 nan 8.240 nan 0.000 0.457 285 P HA 0.510 nan 4.420 nan 0.000 0.279 285 P C -0.723 176.644 177.300 0.112 0.000 1.282 285 P CA -0.696 62.459 63.100 0.092 0.000 0.788 285 P CB 0.558 32.296 31.700 0.064 0.000 1.139 286 A N 0.827 123.681 122.820 0.058 0.000 2.522 286 A HA 0.165 4.485 4.320 -0.001 0.000 0.256 286 A C 0.223 177.802 177.584 -0.010 0.000 1.086 286 A CA -0.220 51.819 52.037 0.003 0.000 0.763 286 A CB -0.995 17.965 19.000 -0.065 0.000 1.024 286 A HN 0.548 nan 8.150 nan 0.000 0.502 287 L N 3.407 124.603 121.223 -0.046 0.000 2.462 287 L HA 0.205 4.545 4.340 -0.001 0.000 0.272 287 L C 0.659 177.478 176.870 -0.085 0.000 1.166 287 L CA 1.057 55.864 54.840 -0.054 0.000 0.880 287 L CB 0.409 42.386 42.059 -0.136 0.000 1.142 287 L HN 0.635 nan 8.230 nan 0.000 0.473 288 T N 4.803 119.332 114.554 -0.042 0.000 2.749 288 T HA 0.440 4.790 4.350 -0.001 0.000 0.295 288 T C -0.025 174.618 174.700 -0.095 0.000 0.936 288 T CA 0.084 62.136 62.100 -0.081 0.000 1.060 288 T CB 0.304 69.143 68.868 -0.047 0.000 0.904 288 T HN 0.857 nan 8.240 nan 0.000 0.500 289 T N 3.065 117.535 114.554 -0.140 0.000 2.754 289 T HA 0.582 4.932 4.350 -0.001 0.000 0.296 289 T C -1.337 173.242 174.700 -0.201 0.000 1.205 289 T CA -0.737 61.286 62.100 -0.129 0.000 1.009 289 T CB 0.799 69.617 68.868 -0.084 0.000 1.368 289 T HN 0.234 nan 8.240 nan 0.000 0.509 290 I N 3.454 123.850 120.570 -0.291 0.000 2.342 290 I HA 0.301 4.471 4.170 -0.001 0.000 0.291 290 I C 0.446 176.380 176.117 -0.305 0.000 1.010 290 I CA -0.597 60.438 61.300 -0.442 0.000 1.308 290 I CB 0.769 38.176 38.000 -0.989 0.000 1.400 290 I HN 0.644 nan 8.210 nan 0.000 0.488 291 H N 6.811 125.746 119.070 -0.225 0.000 2.527 291 H HA 0.300 4.855 4.556 -0.001 0.000 0.321 291 H C -0.830 174.484 175.328 -0.023 0.000 1.087 291 H CA -0.457 55.529 56.048 -0.102 0.000 1.337 291 H CB 1.342 31.056 29.762 -0.079 0.000 1.440 291 H HN 0.607 nan 8.280 nan 0.000 0.490 292 Q N 6.289 125.764 119.800 -0.543 0.000 2.293 292 Q HA 0.365 4.705 4.340 -0.001 0.000 0.261 292 Q C -2.673 172.965 176.000 -0.603 0.000 0.960 292 Q CA -2.071 53.568 55.803 -0.273 0.000 0.882 292 Q CB 1.691 30.458 28.738 0.048 0.000 1.275 292 Q HN 0.429 nan 8.270 nan 0.000 0.445 293 P HA 0.053 nan 4.420 nan 0.000 0.268 293 P C -0.737 176.527 177.300 -0.060 0.000 1.485 293 P CA 0.027 63.134 63.100 0.011 0.000 1.102 293 P CB 0.431 32.208 31.700 0.128 0.000 1.501 294 K N 1.988 122.317 120.400 -0.118 0.000 2.076 294 K HA -0.101 4.219 4.320 -0.001 0.000 0.204 294 K C 0.591 177.143 176.600 -0.080 0.000 1.051 294 K CA 1.434 57.640 56.287 -0.136 0.000 0.949 294 K CB -0.544 31.817 32.500 -0.232 0.000 0.726 294 K HN 0.254 nan 8.250 nan 0.000 0.443 295 D N 2.107 122.486 120.400 -0.036 0.000 2.117 295 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 295 D C 1.916 178.209 176.300 -0.011 0.000 0.987 295 D CA 1.705 55.691 54.000 -0.024 0.000 0.829 295 D CB -0.263 40.535 40.800 -0.004 0.000 0.961 295 D HN 0.146 nan 8.370 nan 0.000 0.460 296 S N 0.391 116.097 115.700 0.010 0.000 2.402 296 S HA -0.099 4.370 4.470 -0.001 0.000 0.229 296 S C 1.962 176.566 174.600 0.005 0.000 1.021 296 S CA 0.310 58.521 58.200 0.019 0.000 0.974 296 S CB -0.459 62.765 63.200 0.041 0.000 0.800 296 S HN 0.216 nan 8.310 nan 0.000 0.484 297 L N 1.464 122.680 121.223 -0.011 0.000 2.083 297 L HA -0.037 4.302 4.340 -0.001 0.000 0.209 297 L C 2.492 179.347 176.870 -0.025 0.000 1.083 297 L CA 1.316 56.142 54.840 -0.023 0.000 0.752 297 L CB -0.832 41.201 42.059 -0.044 0.000 0.899 297 L HN 0.463 nan 8.230 nan 0.000 0.433 298 G N -0.672 108.109 108.800 -0.032 0.000 2.404 298 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.214 298 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.214 298 G C 1.346 176.255 174.900 0.016 0.000 1.189 298 G CA 0.701 45.786 45.100 -0.025 0.000 0.789 298 G HN 0.557 nan 8.290 nan 0.000 0.533 299 E N -0.025 120.183 120.200 0.013 0.000 2.085 299 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 299 E C 2.298 178.943 176.600 0.075 0.000 0.994 299 E CA 1.754 58.183 56.400 0.048 0.000 0.801 299 E CB -0.590 29.125 29.700 0.025 0.000 0.743 299 E HN 0.285 nan 8.360 nan 0.000 0.453 300 T N 0.466 115.042 114.554 0.036 0.000 2.746 300 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 300 T C 1.834 176.541 174.700 0.012 0.000 1.039 300 T CA 1.448 63.561 62.100 0.022 0.000 1.142 300 T CB -0.355 68.517 68.868 0.007 0.000 0.866 300 T HN 0.434 nan 8.240 nan 0.000 0.444 301 A N 1.022 123.850 122.820 0.013 0.000 1.858 301 A HA -0.043 4.276 4.320 -0.001 0.000 0.216 301 A C 1.994 179.585 177.584 0.012 0.000 1.190 301 A CA 1.413 53.444 52.037 -0.011 0.000 0.617 301 A CB -1.090 17.898 19.000 -0.021 0.000 0.827 301 A HN 0.484 nan 8.150 nan 0.000 0.443 302 F N 1.611 121.506 119.950 -0.092 0.000 2.192 302 F HA -0.234 4.293 4.527 -0.001 0.000 0.301 302 F C 1.978 177.707 175.800 -0.119 0.000 1.079 302 F CA 1.930 59.862 58.000 -0.112 0.000 1.303 302 F CB -0.212 38.729 39.000 -0.098 0.000 1.024 302 F HN 0.229 nan 8.300 nan 0.000 0.494 303 N N 0.318 119.014 118.700 -0.007 0.000 2.080 303 N HA -0.167 4.572 4.740 -0.001 0.000 0.189 303 N C 1.917 177.330 175.510 -0.162 0.000 1.036 303 N CA 2.040 55.032 53.050 -0.096 0.000 0.846 303 N CB -0.634 37.853 38.487 -0.000 0.000 1.015 303 N HN 0.343 nan 8.380 nan 0.000 0.423 304 M N 0.025 119.554 119.600 -0.119 0.000 2.149 304 M HA -0.135 4.344 4.480 -0.001 0.000 0.261 304 M C 1.911 178.105 176.300 -0.176 0.000 1.064 304 M CA 1.073 56.300 55.300 -0.121 0.000 1.102 304 M CB -0.344 32.199 32.600 -0.095 0.000 1.369 304 M HN 0.054 nan 8.290 nan 0.000 0.408 305 L N 0.665 121.742 121.223 -0.243 0.000 1.976 305 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 305 L C 2.273 178.927 176.870 -0.360 0.000 1.071 305 L CA 1.734 56.396 54.840 -0.296 0.000 0.746 305 L CB -0.851 40.999 42.059 -0.349 0.000 0.890 305 L HN 0.155 nan 8.230 nan 0.000 0.432 306 L N -0.158 120.736 121.223 -0.548 0.000 2.051 306 L HA -0.294 4.045 4.340 -0.001 0.000 0.214 306 L C 2.253 178.968 176.870 -0.259 0.000 1.076 306 L CA 2.114 56.657 54.840 -0.494 0.000 0.758 306 L CB -0.938 40.784 42.059 -0.561 0.000 0.890 306 L HN 0.497 nan 8.230 nan 0.000 0.433 307 D N -0.677 119.602 120.400 -0.202 0.000 2.120 307 D HA -0.244 4.395 4.640 -0.001 0.000 0.191 307 D C 2.355 178.592 176.300 -0.104 0.000 0.994 307 D CA 1.649 55.575 54.000 -0.123 0.000 0.838 307 D CB -0.117 40.624 40.800 -0.099 0.000 0.976 307 D HN 0.152 nan 8.370 nan 0.000 0.447 308 R N -0.455 119.980 120.500 -0.107 0.000 2.119 308 R HA -0.158 4.181 4.340 -0.001 0.000 0.246 308 R C 2.597 178.852 176.300 -0.074 0.000 1.146 308 R CA 1.428 57.481 56.100 -0.078 0.000 0.962 308 R CB -0.398 29.854 30.300 -0.080 0.000 0.863 308 R HN 0.369 nan 8.270 nan 0.000 0.442 309 I N -0.748 119.755 120.570 -0.112 0.000 2.086 309 I HA -0.288 3.881 4.170 -0.001 0.000 0.233 309 I C 2.490 178.566 176.117 -0.068 0.000 1.060 309 I CA 1.347 62.593 61.300 -0.090 0.000 1.326 309 I CB -0.612 37.307 38.000 -0.135 0.000 1.067 309 I HN 0.092 nan 8.210 nan 0.000 0.398 310 V N 1.877 121.740 119.914 -0.084 0.000 2.214 310 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 310 V C 1.126 177.196 176.094 -0.041 0.000 1.047 310 V CA 2.085 64.350 62.300 -0.057 0.000 0.998 310 V CB -0.729 31.064 31.823 -0.050 0.000 0.633 310 V HN 0.502 nan 8.190 nan 0.000 0.446 311 N N 0.932 119.607 118.700 -0.043 0.000 2.906 311 N HA 0.090 4.829 4.740 -0.001 0.000 0.282 311 N C 0.379 175.875 175.510 -0.023 0.000 1.293 311 N CA 0.111 53.144 53.050 -0.028 0.000 1.059 311 N CB -0.836 37.635 38.487 -0.027 0.000 1.388 311 N HN 0.583 nan 8.380 nan 0.000 0.533 312 K N 0.352 120.740 120.400 -0.020 0.000 3.529 312 K HA -0.289 4.030 4.320 -0.001 0.000 0.269 312 K C 0.289 176.884 176.600 -0.008 0.000 0.818 312 K CA 0.422 56.703 56.287 -0.010 0.000 0.606 312 K CB -0.744 31.756 32.500 0.001 0.000 1.633 312 K HN 0.467 nan 8.250 nan 0.000 0.454 313 R N 0.882 121.371 120.500 -0.017 0.000 2.537 313 R HA -0.041 4.298 4.340 -0.001 0.000 0.280 313 R C 0.667 176.965 176.300 -0.003 0.000 1.058 313 R CA 0.149 56.241 56.100 -0.013 0.000 1.057 313 R CB 0.625 30.911 30.300 -0.023 0.000 0.973 313 R HN 0.179 nan 8.270 nan 0.000 0.438 314 E N 2.441 122.644 120.200 0.005 0.000 2.340 314 E HA 0.001 4.350 4.350 -0.001 0.000 0.198 314 E C -0.421 176.191 176.600 0.021 0.000 0.961 314 E CA 0.533 56.944 56.400 0.017 0.000 0.905 314 E CB 0.509 30.221 29.700 0.020 0.000 0.884 314 E HN 0.632 nan 8.360 nan 0.000 0.491 315 E N 1.997 122.203 120.200 0.011 0.000 2.277 315 E HA 0.196 4.546 4.350 -0.001 0.000 0.274 315 E C -2.404 174.197 176.600 0.002 0.000 1.022 315 E CA -2.226 54.181 56.400 0.011 0.000 0.853 315 E CB 0.559 30.264 29.700 0.008 0.000 1.086 315 E HN -0.064 nan 8.360 nan 0.000 0.397 316 P HA -0.032 nan 4.420 nan 0.000 0.267 316 P C -0.918 176.371 177.300 -0.018 0.000 1.205 316 P CA -0.001 63.092 63.100 -0.011 0.000 0.765 316 P CB 0.775 32.473 31.700 -0.003 0.000 0.828 317 Q N 1.720 121.500 119.800 -0.032 0.000 2.445 317 Q HA 0.644 4.984 4.340 -0.001 0.000 0.281 317 Q C -1.190 174.789 176.000 -0.034 0.000 1.101 317 Q CA -0.763 55.023 55.803 -0.029 0.000 0.833 317 Q CB 1.903 30.620 28.738 -0.035 0.000 1.416 317 Q HN 0.480 nan 8.270 nan 0.000 0.451 318 S N 1.609 117.294 115.700 -0.025 0.000 2.592 318 S HA 0.555 5.025 4.470 -0.001 0.000 0.275 318 S C -1.518 173.072 174.600 -0.017 0.000 1.169 318 S CA -0.678 57.508 58.200 -0.024 0.000 0.958 318 S CB 0.546 63.740 63.200 -0.010 0.000 1.095 318 S HN 0.576 nan 8.310 nan 0.000 0.471 319 I N 3.319 123.875 120.570 -0.023 0.000 2.465 319 I HA 0.447 4.617 4.170 -0.001 0.000 0.291 319 I C 0.267 176.369 176.117 -0.025 0.000 1.014 319 I CA -0.690 60.602 61.300 -0.015 0.000 1.093 319 I CB 2.014 40.006 38.000 -0.013 0.000 1.267 319 I HN 0.664 nan 8.210 nan 0.000 0.431 320 E N 3.824 124.008 120.200 -0.026 0.000 2.345 320 E HA 0.533 4.882 4.350 -0.001 0.000 0.259 320 E C -1.069 175.455 176.600 -0.128 0.000 1.117 320 E CA -0.472 55.873 56.400 -0.091 0.000 0.913 320 E CB 2.653 32.297 29.700 -0.095 0.000 1.057 320 E HN 0.267 nan 8.360 nan 0.000 0.432 321 V N 1.521 121.277 119.914 -0.263 0.000 3.114 321 V HA 0.298 4.418 4.120 -0.001 0.000 0.308 321 V C -1.597 174.246 176.094 -0.419 0.000 1.168 321 V CA -0.597 61.593 62.300 -0.183 0.000 1.015 321 V CB 2.252 34.045 31.823 -0.051 0.000 1.050 321 V HN 0.656 nan 8.190 nan 0.000 0.433 322 H N 4.348 123.466 119.070 0.080 0.000 2.609 322 H HA 0.488 5.043 4.556 -0.001 0.000 0.344 322 H C -2.606 172.788 175.328 0.110 0.000 1.040 322 H CA -1.400 54.703 56.048 0.092 0.000 1.216 322 H CB 2.268 32.074 29.762 0.073 0.000 1.529 322 H HN 0.544 nan 8.280 nan 0.000 0.519 323 P HA 0.301 nan 4.420 nan 0.000 0.278 323 P C -0.532 176.848 177.300 0.133 0.000 1.258 323 P CA -0.643 62.560 63.100 0.173 0.000 0.811 323 P CB 1.765 33.556 31.700 0.151 0.000 1.063 324 R N 0.197 120.748 120.500 0.085 0.000 2.643 324 R HA 0.525 4.864 4.340 -0.001 0.000 0.269 324 R C -0.854 175.413 176.300 -0.055 0.000 1.037 324 R CA -1.129 54.981 56.100 0.016 0.000 0.894 324 R CB 0.840 31.147 30.300 0.012 0.000 1.238 324 R HN 0.320 nan 8.270 nan 0.000 0.459 325 L N 3.614 124.775 121.223 -0.103 0.000 2.410 325 L HA 0.330 4.669 4.340 -0.001 0.000 0.273 325 L C -0.812 175.952 176.870 -0.175 0.000 1.152 325 L CA -0.182 54.548 54.840 -0.184 0.000 0.855 325 L CB 0.648 42.563 42.059 -0.241 0.000 1.129 325 L HN 0.669 nan 8.230 nan 0.000 0.463 326 I N 5.085 125.539 120.570 -0.193 0.000 2.355 326 I HA 0.321 4.490 4.170 -0.001 0.000 0.288 326 I C 0.108 176.105 176.117 -0.199 0.000 0.999 326 I CA -0.456 60.745 61.300 -0.164 0.000 1.163 326 I CB 1.484 39.407 38.000 -0.129 0.000 1.316 326 I HN 0.612 nan 8.210 nan 0.000 0.454 327 E N 6.020 126.120 120.200 -0.168 0.000 2.229 327 E HA 0.390 4.739 4.350 -0.001 0.000 0.283 327 E C -0.007 176.546 176.600 -0.078 0.000 1.030 327 E CA -0.160 56.157 56.400 -0.139 0.000 0.836 327 E CB 1.802 31.473 29.700 -0.047 0.000 1.068 327 E HN 0.506 nan 8.360 nan 0.000 0.401 328 R N 1.773 122.238 120.500 -0.060 0.000 2.893 328 R HA 0.427 4.767 4.340 -0.001 0.000 0.108 328 R C 0.540 176.839 176.300 -0.001 0.000 0.889 328 R CA -0.618 55.455 56.100 -0.045 0.000 0.627 328 R CB 0.565 30.817 30.300 -0.080 0.000 0.778 328 R HN 0.303 nan 8.270 nan 0.000 0.360 329 R N 0.565 121.068 120.500 0.005 0.000 2.543 329 R HA 0.160 4.499 4.340 -0.001 0.000 0.323 329 R C 0.787 177.117 176.300 0.049 0.000 1.002 329 R CA 0.238 56.356 56.100 0.031 0.000 1.106 329 R CB 1.000 31.314 30.300 0.023 0.000 1.280 329 R HN 0.405 nan 8.270 nan 0.000 0.549 330 S N -0.650 115.083 115.700 0.054 0.000 2.605 330 S HA 0.168 4.637 4.470 -0.001 0.000 0.217 330 S C 0.579 175.229 174.600 0.083 0.000 0.958 330 S CA -0.330 57.909 58.200 0.065 0.000 0.919 330 S CB 0.299 63.537 63.200 0.064 0.000 0.780 330 S HN -0.056 nan 8.310 nan 0.000 0.507 331 V N 1.123 121.108 119.914 0.118 0.000 2.735 331 V HA 0.882 5.002 4.120 -0.001 0.000 0.310 331 V C -0.109 176.078 176.094 0.156 0.000 1.061 331 V CA -0.529 61.870 62.300 0.165 0.000 0.913 331 V CB 1.484 33.477 31.823 0.283 0.000 1.005 331 V HN 0.503 nan 8.190 nan 0.000 0.428 332 A N 1.917 124.846 122.820 0.182 0.000 2.454 332 A HA 0.741 5.061 4.320 -0.001 0.000 0.302 332 A C -0.896 176.762 177.584 0.124 0.000 1.079 332 A CA -0.722 51.393 52.037 0.130 0.000 0.731 332 A CB 1.113 20.177 19.000 0.106 0.000 1.299 332 A HN 0.751 nan 8.150 nan 0.000 0.413 333 D N 0.875 121.273 120.400 -0.003 0.000 2.506 333 D HA 0.334 4.974 4.640 -0.001 0.000 0.234 333 D C 0.808 176.934 176.300 -0.289 0.000 1.143 333 D CA 1.354 55.279 54.000 -0.124 0.000 0.871 333 D CB 0.840 41.588 40.800 -0.087 0.000 1.190 333 D HN 0.719 nan 8.370 nan 0.000 0.459 334 G N 1.101 109.558 108.800 -0.573 0.000 2.535 334 G HA2 0.320 4.280 3.960 -0.001 0.000 0.303 334 G HA3 0.320 4.280 3.960 -0.001 0.000 0.303 334 G C -1.694 173.076 174.900 -0.216 0.000 1.237 334 G CA -0.947 43.758 45.100 -0.659 0.000 0.986 334 G HN 0.226 nan 8.290 nan 0.000 0.494 335 P HA -0.025 nan 4.420 nan 0.000 0.223 335 P C 0.573 177.601 177.300 -0.454 0.000 1.144 335 P CA 1.044 63.955 63.100 -0.315 0.000 0.783 335 P CB 0.053 31.466 31.700 -0.478 0.000 0.771 336 F N -1.882 118.029 119.950 -0.064 0.000 2.678 336 F HA 0.314 4.840 4.527 -0.001 0.000 0.305 336 F C 2.277 178.132 175.800 0.092 0.000 1.090 336 F CA -0.471 57.531 58.000 0.004 0.000 1.272 336 F CB -0.395 38.566 39.000 -0.066 0.000 1.060 336 F HN -0.255 nan 8.300 nan 0.000 0.576 337 R N 1.074 121.656 120.500 0.136 0.000 2.112 337 R HA -0.208 4.131 4.340 -0.001 0.000 0.242 337 R C 1.291 177.642 176.300 0.085 0.000 1.137 337 R CA 2.353 58.491 56.100 0.063 0.000 0.944 337 R CB -0.439 29.847 30.300 -0.023 0.000 0.857 337 R HN 0.182 nan 8.270 nan 0.000 0.435 338 D N -0.625 119.825 120.400 0.083 0.000 2.263 338 D HA -0.153 4.486 4.640 -0.001 0.000 0.208 338 D C 0.244 176.483 176.300 -0.101 0.000 0.971 338 D CA 1.098 55.070 54.000 -0.046 0.000 0.867 338 D CB -0.130 40.571 40.800 -0.165 0.000 0.929 338 D HN 0.313 nan 8.370 nan 0.000 0.492 339 Y N 0.832 121.147 120.300 0.025 0.000 2.903 339 Y HA 0.343 4.892 4.550 -0.001 0.000 0.387 339 Y C 0.732 176.663 175.900 0.052 0.000 1.189 339 Y CA -0.167 57.963 58.100 0.050 0.000 1.856 339 Y CB -0.265 38.257 38.460 0.103 0.000 1.917 339 Y HN -0.303 nan 8.280 nan 0.000 0.448 340 R N 0.000 120.568 120.500 0.113 0.000 2.786 340 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 340 R CA 0.000 56.143 56.100 0.072 0.000 0.921 340 R CB 0.000 30.333 30.300 0.056 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535