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 3lha_1_A DATA FIRST_RESID 9 DATA SEQUENCE SVEVEILLND AESRKRAEHK TEDGKKEKYF LFYDGETVSG KVSLSLKNPN DATA SEQUENCE KRLEHQGIKI EFIGQIELYY DRGNHHEFVS LVKDLARPGE ITQSQAFDFE DATA SEQUENCE FTHVEKPYES YTGQNVKLRY FLRATISRRL NDVVKEMDIV VHTLSTYPXX DATA SEQUENCE XSSIKMEVGI EDCLHIEFEY NKSKYHLKDV IVGKIYFLSV EIKIKHMEID DATA SEQUENCE IIKRETTGTG PNVYHENDTI AKYEIMDGAP XXXSSIPIRL FLAGYELTPT DATA SEQUENCE MRDINKKFSV RYYLNLVLID EEERRYFKQQ EVVLWRKGD 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.618 174.600 0.029 0.000 1.055 9 S CA 0.000 58.215 58.200 0.024 0.000 1.107 9 S CB 0.000 63.215 63.200 0.026 0.000 0.593 10 V N 2.131 122.062 119.914 0.030 0.000 2.769 10 V HA 0.738 4.857 4.120 -0.001 0.000 0.312 10 V C -0.750 175.363 176.094 0.031 0.000 1.061 10 V CA -0.606 61.714 62.300 0.035 0.000 0.931 10 V CB 1.767 33.612 31.823 0.037 0.000 1.010 10 V HN 0.441 nan 8.190 nan 0.000 0.433 11 E N 1.481 121.703 120.200 0.036 0.000 2.216 11 E HA 0.589 4.938 4.350 -0.001 0.000 0.260 11 E C -1.691 174.937 176.600 0.047 0.000 0.880 11 E CA -0.449 55.972 56.400 0.037 0.000 0.765 11 E CB 2.183 31.903 29.700 0.034 0.000 1.174 11 E HN 0.594 nan 8.360 nan 0.000 0.417 12 V N 4.142 124.084 119.914 0.046 0.000 2.350 12 V HA 0.286 4.405 4.120 -0.001 0.000 0.276 12 V C -0.049 176.087 176.094 0.069 0.000 1.028 12 V CA -0.554 61.781 62.300 0.059 0.000 0.860 12 V CB 1.347 33.197 31.823 0.045 0.000 0.990 12 V HN 0.671 nan 8.190 nan 0.000 0.453 13 E N 4.108 124.359 120.200 0.085 0.000 2.191 13 E HA 0.596 4.945 4.350 -0.001 0.000 0.274 13 E C -1.007 175.670 176.600 0.127 0.000 0.948 13 E CA -0.639 55.819 56.400 0.097 0.000 0.802 13 E CB 2.312 32.065 29.700 0.089 0.000 1.137 13 E HN 0.568 nan 8.360 nan 0.000 0.397 14 I N 4.365 125.022 120.570 0.145 0.000 2.339 14 I HA 0.293 4.462 4.170 -0.001 0.000 0.290 14 I C -0.793 175.435 176.117 0.185 0.000 0.994 14 I CA -0.554 60.863 61.300 0.195 0.000 1.191 14 I CB 0.727 38.845 38.000 0.196 0.000 1.343 14 I HN 0.253 nan 8.210 nan 0.000 0.458 15 L N 7.051 128.378 121.223 0.172 0.000 2.381 15 L HA 0.554 4.893 4.340 -0.001 0.000 0.274 15 L C -0.497 176.381 176.870 0.014 0.000 0.988 15 L CA -0.535 54.358 54.840 0.088 0.000 0.824 15 L CB 1.781 43.875 42.059 0.058 0.000 1.263 15 L HN 0.404 nan 8.230 nan 0.000 0.410 16 L N 2.243 123.419 121.223 -0.079 0.000 2.375 16 L HA 0.386 4.726 4.340 -0.001 0.000 0.271 16 L C 0.211 176.986 176.870 -0.159 0.000 1.107 16 L CA -0.763 53.983 54.840 -0.158 0.000 0.806 16 L CB 0.732 42.584 42.059 -0.345 0.000 1.146 16 L HN 0.585 nan 8.230 nan 0.000 0.447 17 N N 1.329 119.934 118.700 -0.159 0.000 2.479 17 N HA -0.033 4.706 4.740 -0.001 0.000 0.257 17 N C 0.062 175.506 175.510 -0.110 0.000 1.232 17 N CA 0.174 53.147 53.050 -0.128 0.000 0.920 17 N CB 0.304 38.710 38.487 -0.134 0.000 1.105 17 N HN 0.545 nan 8.380 nan 0.000 0.444 18 D N -0.274 120.081 120.400 -0.076 0.000 2.751 18 D HA -0.227 4.412 4.640 -0.001 0.000 0.233 18 D C 0.917 177.188 176.300 -0.049 0.000 1.149 18 D CA 0.816 54.783 54.000 -0.055 0.000 0.682 18 D CB -0.701 40.064 40.800 -0.059 0.000 1.068 18 D HN 0.642 nan 8.370 nan 0.000 0.429 19 A N 1.039 123.828 122.820 -0.051 0.000 1.873 19 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 19 A C 1.998 179.694 177.584 0.186 0.000 1.193 19 A CA 2.022 54.062 52.037 0.006 0.000 0.629 19 A CB -0.171 18.862 19.000 0.054 0.000 0.826 19 A HN 0.406 nan 8.150 nan 0.000 0.447 20 E N -0.057 120.209 120.200 0.110 0.000 2.511 20 E HA 0.015 4.364 4.350 -0.001 0.000 0.196 20 E C 1.385 178.022 176.600 0.062 0.000 1.066 20 E CA 1.091 57.549 56.400 0.097 0.000 0.871 20 E CB -0.411 29.325 29.700 0.059 0.000 0.863 20 E HN 0.426 nan 8.360 nan 0.000 0.520 21 S N 0.282 116.009 115.700 0.046 0.000 2.497 21 S HA 0.065 4.534 4.470 -0.001 0.000 0.218 21 S C 0.932 175.541 174.600 0.016 0.000 1.023 21 S CA -0.342 57.869 58.200 0.019 0.000 0.913 21 S CB 0.073 63.271 63.200 -0.003 0.000 0.800 21 S HN 0.444 nan 8.310 nan 0.000 0.505 22 R N 1.522 122.042 120.500 0.035 0.000 2.532 22 R HA 0.439 4.778 4.340 -0.001 0.000 0.272 22 R C -0.752 175.587 176.300 0.066 0.000 1.032 22 R CA -0.779 55.322 56.100 0.002 0.000 1.089 22 R CB 0.537 30.773 30.300 -0.107 0.000 1.098 22 R HN 0.032 nan 8.270 nan 0.000 0.526 23 K N 2.001 122.392 120.400 -0.015 0.000 2.237 23 K HA 0.292 4.611 4.320 -0.001 0.000 0.270 23 K C -0.438 176.143 176.600 -0.031 0.000 1.015 23 K CA -0.524 55.747 56.287 -0.027 0.000 0.949 23 K CB 0.864 33.329 32.500 -0.058 0.000 0.976 23 K HN 0.485 nan 8.250 nan 0.000 0.472 24 R N 0.299 120.761 120.500 -0.063 0.000 2.803 24 R HA 0.672 5.011 4.340 -0.001 0.000 0.276 24 R C -1.120 175.155 176.300 -0.041 0.000 0.978 24 R CA -0.940 55.096 56.100 -0.106 0.000 0.939 24 R CB 2.209 32.370 30.300 -0.231 0.000 1.179 24 R HN 0.781 nan 8.270 nan 0.000 0.472 25 A N 1.264 124.086 122.820 0.004 0.000 2.454 25 A HA 0.406 4.725 4.320 -0.001 0.000 0.302 25 A C -1.077 176.604 177.584 0.162 0.000 1.079 25 A CA -0.668 51.413 52.037 0.072 0.000 0.731 25 A CB 1.537 20.539 19.000 0.002 0.000 1.299 25 A HN 0.735 nan 8.150 nan 0.000 0.413 26 E N 0.030 120.340 120.200 0.184 0.000 2.331 26 E HA 0.441 4.790 4.350 -0.001 0.000 0.272 26 E C -1.171 175.633 176.600 0.341 0.000 1.036 26 E CA 0.079 56.604 56.400 0.208 0.000 0.864 26 E CB 0.589 30.366 29.700 0.128 0.000 1.035 26 E HN 0.657 nan 8.360 nan 0.000 0.408 27 H N 1.914 121.145 119.070 0.269 0.000 2.947 27 H HA 0.278 4.833 4.556 -0.002 0.000 0.354 27 H C -1.363 174.097 175.328 0.219 0.000 1.085 27 H CA -0.760 55.433 56.048 0.241 0.000 1.253 27 H CB 0.973 30.848 29.762 0.188 0.000 1.757 27 H HN 0.278 nan 8.280 nan 0.000 0.523 28 K N 2.994 123.223 120.400 -0.285 0.000 2.249 28 K HA 0.344 4.664 4.320 -0.001 0.000 0.280 28 K C -0.408 176.102 176.600 -0.149 0.000 1.033 28 K CA -0.271 55.927 56.287 -0.147 0.000 0.946 28 K CB 0.719 33.133 32.500 -0.144 0.000 1.005 28 K HN 0.733 nan 8.250 nan 0.000 0.469 29 T N 0.628 115.183 114.554 0.001 0.000 2.910 29 T HA 0.121 4.470 4.350 -0.001 0.000 0.279 29 T C 1.078 175.769 174.700 -0.016 0.000 0.989 29 T CA -0.892 61.227 62.100 0.032 0.000 0.968 29 T CB 1.102 70.024 68.868 0.091 0.000 1.135 29 T HN 0.629 nan 8.240 nan 0.000 0.562 30 E N 0.515 120.705 120.200 -0.017 0.000 2.209 30 E HA -0.220 4.129 4.350 -0.001 0.000 0.196 30 E C 1.252 177.828 176.600 -0.040 0.000 0.993 30 E CA 1.657 58.035 56.400 -0.037 0.000 0.819 30 E CB -0.091 29.562 29.700 -0.078 0.000 0.745 30 E HN 0.727 nan 8.360 nan 0.000 0.477 31 D N -1.583 118.798 120.400 -0.031 0.000 2.083 31 D HA -0.078 4.562 4.640 -0.001 0.000 0.199 31 D C 1.505 177.792 176.300 -0.021 0.000 0.980 31 D CA 1.566 55.550 54.000 -0.027 0.000 0.851 31 D CB -0.441 40.348 40.800 -0.019 0.000 0.997 31 D HN 0.243 nan 8.370 nan 0.000 0.449 32 G N -1.621 107.171 108.800 -0.014 0.000 4.080 32 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.219 32 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.219 32 G C -0.288 174.610 174.900 -0.004 0.000 0.843 32 G CA -0.482 44.610 45.100 -0.012 0.000 0.856 32 G HN 0.221 nan 8.290 nan 0.000 0.616 33 K N 1.294 121.696 120.400 0.004 0.000 2.382 33 K HA 0.344 4.663 4.320 -0.001 0.000 0.275 33 K C -0.421 176.197 176.600 0.029 0.000 1.009 33 K CA 0.213 56.507 56.287 0.012 0.000 0.970 33 K CB 1.003 33.511 32.500 0.012 0.000 0.934 33 K HN 0.070 nan 8.250 nan 0.000 0.479 34 K N 2.848 123.264 120.400 0.028 0.000 2.263 34 K HA 0.171 4.490 4.320 -0.001 0.000 0.272 34 K C -0.279 176.346 176.600 0.041 0.000 1.033 34 K CA -0.513 55.806 56.287 0.054 0.000 0.884 34 K CB 1.101 33.626 32.500 0.042 0.000 1.107 34 K HN 0.412 nan 8.250 nan 0.000 0.460 35 E N 2.141 122.390 120.200 0.082 0.000 2.232 35 E HA 0.309 4.658 4.350 -0.001 0.000 0.264 35 E C -0.655 175.840 176.600 -0.176 0.000 0.973 35 E CA -0.655 55.672 56.400 -0.122 0.000 0.849 35 E CB 1.705 31.223 29.700 -0.304 0.000 1.198 35 E HN 0.287 nan 8.360 nan 0.000 0.407 36 K N 1.293 121.479 120.400 -0.357 0.000 2.156 36 K HA 0.441 4.760 4.320 -0.001 0.000 0.271 36 K C -0.887 175.393 176.600 -0.533 0.000 0.995 36 K CA -0.335 55.797 56.287 -0.258 0.000 0.890 36 K CB 0.874 33.263 32.500 -0.185 0.000 1.073 36 K HN 0.358 nan 8.250 nan 0.000 0.454 37 Y N 0.475 120.724 120.300 -0.085 0.000 2.638 37 Y HA 0.357 4.906 4.550 -0.002 0.000 0.339 37 Y C -0.315 175.502 175.900 -0.138 0.000 1.084 37 Y CA -1.248 56.792 58.100 -0.100 0.000 1.068 37 Y CB 0.854 39.335 38.460 0.036 0.000 1.294 37 Y HN 0.329 nan 8.280 nan 0.000 0.480 38 F N 2.399 122.512 119.950 0.271 0.000 2.541 38 F HA 0.149 4.675 4.527 -0.002 0.000 0.378 38 F C 0.158 176.062 175.800 0.173 0.000 1.068 38 F CA 0.024 58.139 58.000 0.191 0.000 1.199 38 F CB 0.066 39.270 39.000 0.341 0.000 1.091 38 F HN 0.156 nan 8.300 nan 0.000 0.555 39 L N 5.402 126.673 121.223 0.080 0.000 2.326 39 L HA 0.520 4.859 4.340 -0.001 0.000 0.278 39 L C -1.193 175.497 176.870 -0.301 0.000 1.092 39 L CA -0.115 54.648 54.840 -0.129 0.000 0.810 39 L CB 0.064 41.941 42.059 -0.304 0.000 1.153 39 L HN 0.406 nan 8.230 nan 0.000 0.439 40 F N 3.434 123.204 119.950 -0.300 0.000 2.599 40 F HA 0.541 5.068 4.527 -0.001 0.000 0.311 40 F C -0.856 174.736 175.800 -0.347 0.000 1.076 40 F CA -0.456 57.380 58.000 -0.275 0.000 0.937 40 F CB 1.705 40.636 39.000 -0.114 0.000 1.282 40 F HN 0.289 nan 8.300 nan 0.000 0.460 41 Y N -0.155 120.238 120.300 0.154 0.000 2.621 41 Y HA 0.298 4.848 4.550 -0.001 0.000 0.334 41 Y C -0.113 175.831 175.900 0.074 0.000 1.074 41 Y CA -1.481 56.678 58.100 0.099 0.000 1.149 41 Y CB 0.643 39.149 38.460 0.076 0.000 1.302 41 Y HN 0.413 nan 8.280 nan 0.000 0.501 42 D N 0.156 120.705 120.400 0.247 0.000 2.525 42 D HA 0.253 4.893 4.640 -0.001 0.000 0.235 42 D C 1.110 177.476 176.300 0.109 0.000 1.137 42 D CA 2.331 56.407 54.000 0.125 0.000 0.868 42 D CB 0.611 41.468 40.800 0.095 0.000 1.180 42 D HN 0.782 nan 8.370 nan 0.000 0.465 43 G N 3.613 112.453 108.800 0.068 0.000 2.383 43 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.229 43 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.229 43 G C 0.367 175.298 174.900 0.051 0.000 1.089 43 G CA 0.291 45.433 45.100 0.070 0.000 0.640 43 G HN 0.623 nan 8.290 nan 0.000 0.510 44 E N 1.769 122.019 120.200 0.084 0.000 2.565 44 E HA 0.246 4.595 4.350 -0.001 0.000 0.268 44 E C 0.348 176.971 176.600 0.039 0.000 1.000 44 E CA 0.896 57.353 56.400 0.095 0.000 0.964 44 E CB 0.220 30.039 29.700 0.198 0.000 0.955 44 E HN 0.279 nan 8.360 nan 0.000 0.459 45 T N 2.144 116.711 114.554 0.022 0.000 2.888 45 T HA 0.147 4.496 4.350 -0.001 0.000 0.301 45 T C -0.177 174.580 174.700 0.096 0.000 1.001 45 T CA -0.371 61.727 62.100 -0.003 0.000 1.147 45 T CB 0.501 69.347 68.868 -0.038 0.000 0.931 45 T HN 0.109 nan 8.240 nan 0.000 0.541 46 V N 4.406 124.347 119.914 0.045 0.000 2.384 46 V HA 0.691 4.810 4.120 -0.001 0.000 0.287 46 V C 0.028 176.259 176.094 0.228 0.000 1.020 46 V CA -0.626 61.740 62.300 0.110 0.000 0.850 46 V CB 1.215 32.955 31.823 -0.138 0.000 0.987 46 V HN 1.096 nan 8.190 nan 0.000 0.436 47 S N 2.930 118.695 115.700 0.109 0.000 2.547 47 S HA 0.997 5.466 4.470 -0.001 0.000 0.270 47 S C -0.350 173.938 174.600 -0.520 0.000 1.150 47 S CA 0.027 58.093 58.200 -0.224 0.000 0.850 47 S CB 2.286 65.362 63.200 -0.205 0.000 1.118 47 S HN 1.444 nan 8.310 nan 0.000 0.461 48 G N 1.140 109.202 108.800 -1.230 0.000 2.552 48 G HA2 0.538 4.497 3.960 -0.001 0.000 0.137 48 G HA3 0.538 4.497 3.960 -0.001 0.000 0.137 48 G C -2.088 172.274 174.900 -0.897 0.000 1.135 48 G CA -0.288 44.325 45.100 -0.811 0.000 1.047 48 G HN 1.197 nan 8.290 nan 0.000 0.501 49 K N -0.726 119.474 120.400 -0.333 0.000 2.498 49 K HA 0.747 5.066 4.320 -0.001 0.000 0.254 49 K C -1.409 175.389 176.600 0.329 0.000 0.933 49 K CA -0.877 55.425 56.287 0.025 0.000 0.806 49 K CB 2.780 35.279 32.500 -0.002 0.000 1.301 49 K HN 0.394 nan 8.250 nan 0.000 0.432 50 V N 1.851 122.021 119.914 0.427 0.000 2.406 50 V HA 0.246 4.365 4.120 -0.001 0.000 0.272 50 V C -0.302 175.956 176.094 0.274 0.000 1.043 50 V CA -0.419 62.072 62.300 0.319 0.000 0.915 50 V CB 1.174 33.146 31.823 0.248 0.000 0.988 50 V HN 0.850 nan 8.190 nan 0.000 0.466 51 S N 5.681 121.493 115.700 0.187 0.000 2.437 51 S HA 0.720 5.189 4.470 -0.001 0.000 0.305 51 S C -0.863 173.814 174.600 0.127 0.000 1.109 51 S CA -0.567 57.715 58.200 0.136 0.000 1.099 51 S CB 0.659 63.913 63.200 0.090 0.000 1.004 51 S HN 0.446 nan 8.310 nan 0.000 0.475 52 L N 3.917 125.217 121.223 0.129 0.000 2.317 52 L HA 0.585 4.925 4.340 -0.001 0.000 0.281 52 L C 0.062 176.975 176.870 0.071 0.000 1.024 52 L CA 0.113 55.020 54.840 0.111 0.000 0.810 52 L CB 1.851 44.004 42.059 0.156 0.000 1.240 52 L HN 0.599 nan 8.230 nan 0.000 0.427 53 S N 3.065 118.800 115.700 0.059 0.000 2.605 53 S HA 0.515 4.984 4.470 -0.001 0.000 0.308 53 S C -0.861 173.764 174.600 0.041 0.000 1.113 53 S CA -0.472 57.754 58.200 0.044 0.000 1.049 53 S CB 1.119 64.341 63.200 0.037 0.000 1.001 53 S HN 0.273 nan 8.310 nan 0.000 0.480 54 L N 4.719 125.965 121.223 0.038 0.000 2.342 54 L HA 0.313 4.652 4.340 -0.001 0.000 0.285 54 L C 1.571 178.458 176.870 0.028 0.000 1.095 54 L CA 0.390 55.252 54.840 0.036 0.000 0.843 54 L CB 0.293 42.373 42.059 0.036 0.000 1.201 54 L HN 0.677 nan 8.230 nan 0.000 0.445 55 K N 2.600 123.017 120.400 0.027 0.000 2.044 55 K HA -0.150 4.169 4.320 -0.001 0.000 0.210 55 K C 0.384 176.996 176.600 0.019 0.000 1.049 55 K CA 1.145 57.445 56.287 0.022 0.000 0.927 55 K CB 0.247 32.760 32.500 0.021 0.000 0.713 55 K HN 0.464 nan 8.250 nan 0.000 0.443 56 N N 0.534 119.247 118.700 0.020 0.000 2.678 56 N HA 0.142 4.881 4.740 -0.001 0.000 0.231 56 N C -2.214 173.308 175.510 0.019 0.000 1.038 56 N CA -2.103 50.958 53.050 0.018 0.000 0.932 56 N CB 1.449 39.947 38.487 0.017 0.000 1.176 56 N HN -0.122 nan 8.380 nan 0.000 0.511 57 P HA -0.171 nan 4.420 nan 0.000 0.220 57 P C 0.043 177.353 177.300 0.017 0.000 1.155 57 P CA 1.362 64.472 63.100 0.016 0.000 0.880 57 P CB 0.252 31.960 31.700 0.012 0.000 0.790 58 N N -0.410 118.298 118.700 0.015 0.000 2.441 58 N HA 0.020 4.759 4.740 -0.001 0.000 0.225 58 N C 0.131 175.650 175.510 0.015 0.000 1.208 58 N CA 0.438 53.496 53.050 0.013 0.000 0.847 58 N CB -0.467 38.026 38.487 0.011 0.000 1.121 58 N HN 0.213 nan 8.380 nan 0.000 0.479 59 K N 0.666 121.077 120.400 0.020 0.000 2.565 59 K HA 0.210 4.529 4.320 -0.001 0.000 0.251 59 K C -0.868 175.750 176.600 0.029 0.000 0.956 59 K CA -0.624 55.676 56.287 0.022 0.000 0.809 59 K CB 1.724 34.237 32.500 0.021 0.000 1.267 59 K HN -0.015 nan 8.250 nan 0.000 0.438 60 R N 2.654 123.170 120.500 0.027 0.000 2.643 60 R HA 0.175 4.514 4.340 -0.001 0.000 0.270 60 R C -0.068 176.258 176.300 0.043 0.000 1.061 60 R CA -0.543 55.577 56.100 0.033 0.000 1.107 60 R CB 0.147 30.460 30.300 0.022 0.000 0.999 60 R HN 0.425 nan 8.270 nan 0.000 0.460 61 L N 1.593 122.856 121.223 0.065 0.000 2.377 61 L HA 0.303 4.643 4.340 -0.001 0.000 0.270 61 L C -0.512 176.425 176.870 0.112 0.000 0.991 61 L CA -0.113 54.779 54.840 0.085 0.000 0.851 61 L CB 1.493 43.611 42.059 0.100 0.000 1.218 61 L HN 0.558 nan 8.230 nan 0.000 0.420 62 E N 2.981 123.217 120.200 0.061 0.000 2.280 62 E HA 0.585 4.935 4.350 -0.001 0.000 0.264 62 E C -1.201 175.436 176.600 0.062 0.000 1.064 62 E CA -0.469 55.924 56.400 -0.011 0.000 0.900 62 E CB 1.168 30.847 29.700 -0.036 0.000 1.123 62 E HN 0.827 nan 8.360 nan 0.000 0.418 63 H N -1.577 117.499 119.070 0.010 0.000 2.935 63 H HA 0.205 4.759 4.556 -0.002 0.000 0.297 63 H C -1.150 174.176 175.328 -0.003 0.000 1.423 63 H CA -0.770 55.279 56.048 0.002 0.000 1.161 63 H CB 0.448 30.209 29.762 -0.002 0.000 1.841 63 H HN 0.222 nan 8.280 nan 0.000 0.506 64 Q N 0.421 120.353 119.800 0.221 0.000 2.186 64 Q HA 0.542 4.881 4.340 -0.001 0.000 0.241 64 Q C -0.214 175.892 176.000 0.176 0.000 0.849 64 Q CA 0.452 56.337 55.803 0.137 0.000 1.053 64 Q CB 1.415 30.191 28.738 0.062 0.000 1.146 64 Q HN 1.073 nan 8.270 nan 0.000 0.475 65 G N 0.068 109.082 108.800 0.358 0.000 2.453 65 G HA2 0.038 3.998 3.960 -0.001 0.000 0.665 65 G HA3 0.038 3.998 3.960 -0.001 0.000 0.665 65 G C -1.416 173.401 174.900 -0.139 0.000 1.411 65 G CA -1.123 44.038 45.100 0.102 0.000 0.889 65 G HN 0.094 nan 8.290 nan 0.000 0.651 66 I N 1.089 121.495 120.570 -0.274 0.000 2.509 66 I HA 0.681 4.850 4.170 -0.001 0.000 0.293 66 I C 0.167 176.117 176.117 -0.279 0.000 1.020 66 I CA -0.847 60.233 61.300 -0.367 0.000 1.088 66 I CB 2.392 40.016 38.000 -0.626 0.000 1.267 66 I HN 0.818 nan 8.210 nan 0.000 0.430 67 K N 5.220 125.497 120.400 -0.205 0.000 2.532 67 K HA 0.717 5.036 4.320 -0.001 0.000 0.265 67 K C -1.774 174.748 176.600 -0.130 0.000 0.948 67 K CA -0.868 55.333 56.287 -0.143 0.000 0.842 67 K CB 2.891 35.342 32.500 -0.081 0.000 1.392 67 K HN 0.430 nan 8.250 nan 0.000 0.436 68 I N 0.897 121.398 120.570 -0.115 0.000 2.474 68 I HA 0.329 4.498 4.170 -0.001 0.000 0.294 68 I C -1.256 174.862 176.117 0.002 0.000 1.005 68 I CA -0.294 60.918 61.300 -0.145 0.000 1.113 68 I CB 1.891 39.649 38.000 -0.404 0.000 1.289 68 I HN 0.741 nan 8.210 nan 0.000 0.436 69 E N 6.068 126.231 120.200 -0.063 0.000 2.212 69 E HA 0.327 4.676 4.350 -0.001 0.000 0.268 69 E C -1.709 174.721 176.600 -0.282 0.000 0.902 69 E CA -0.682 55.645 56.400 -0.122 0.000 0.779 69 E CB 2.357 31.958 29.700 -0.165 0.000 1.172 69 E HN 0.481 nan 8.360 nan 0.000 0.409 70 F N 3.861 123.402 119.950 -0.682 0.000 2.388 70 F HA 0.496 5.022 4.527 -0.001 0.000 0.358 70 F C -1.075 174.337 175.800 -0.646 0.000 1.122 70 F CA -0.496 57.066 58.000 -0.729 0.000 1.056 70 F CB 0.440 38.848 39.000 -0.987 0.000 1.155 70 F HN 0.317 nan 8.300 nan 0.000 0.461 71 I N 5.085 124.842 120.570 -1.355 0.000 2.498 71 I HA 0.490 4.659 4.170 -0.001 0.000 0.290 71 I C -0.036 175.342 176.117 -1.231 0.000 1.032 71 I CA -0.793 59.804 61.300 -1.172 0.000 1.073 71 I CB 2.118 39.368 38.000 -1.250 0.000 1.251 71 I HN 0.735 nan 8.210 nan 0.000 0.426 72 G N 5.493 113.715 108.800 -0.964 0.000 2.487 72 G HA2 0.666 4.625 3.960 -0.001 0.000 0.314 72 G HA3 0.666 4.625 3.960 -0.001 0.000 0.314 72 G C -1.184 172.772 174.900 -1.574 0.000 1.267 72 G CA -0.280 44.039 45.100 -1.301 0.000 0.937 72 G HN 0.610 nan 8.290 nan 0.000 0.481 73 Q N 1.292 120.611 119.800 -0.802 0.000 2.456 73 Q HA 0.666 5.005 4.340 -0.001 0.000 0.284 73 Q C -1.638 174.523 176.000 0.268 0.000 1.061 73 Q CA -1.048 54.623 55.803 -0.220 0.000 0.799 73 Q CB 2.204 30.860 28.738 -0.137 0.000 1.445 73 Q HN 0.383 nan 8.270 nan 0.000 0.411 74 I N 1.561 122.369 120.570 0.397 0.000 2.354 74 I HA 0.260 4.430 4.170 -0.001 0.000 0.292 74 I C -0.651 175.648 176.117 0.304 0.000 0.989 74 I CA -0.465 61.045 61.300 0.351 0.000 1.188 74 I CB 1.666 39.898 38.000 0.388 0.000 1.342 74 I HN 0.593 nan 8.210 nan 0.000 0.457 75 E N 7.599 127.931 120.200 0.219 0.000 2.114 75 E HA 0.415 4.765 4.350 -0.001 0.000 0.266 75 E C -1.127 175.615 176.600 0.236 0.000 0.896 75 E CA -0.605 55.955 56.400 0.266 0.000 0.750 75 E CB 1.736 31.582 29.700 0.242 0.000 1.121 75 E HN 0.449 nan 8.360 nan 0.000 0.413 76 L N 3.706 125.084 121.223 0.259 0.000 2.281 76 L HA 0.164 4.504 4.340 -0.001 0.000 0.285 76 L C 0.539 177.564 176.870 0.258 0.000 1.074 76 L CA -0.623 54.329 54.840 0.188 0.000 0.817 76 L CB 0.237 42.430 42.059 0.223 0.000 1.168 76 L HN 0.626 nan 8.230 nan 0.000 0.434 77 Y N 1.495 121.768 120.300 -0.045 0.000 2.439 77 Y HA -0.118 4.432 4.550 0.000 0.000 0.292 77 Y C 1.593 177.329 175.900 -0.274 0.000 1.130 77 Y CA 0.283 58.280 58.100 -0.171 0.000 1.254 77 Y CB -0.697 37.608 38.460 -0.259 0.000 1.000 77 Y HN 0.511 nan 8.280 nan 0.000 0.554 78 Y N -0.315 119.975 120.300 -0.018 0.000 2.477 78 Y HA 0.056 4.605 4.550 -0.000 0.000 0.303 78 Y C 0.591 176.495 175.900 0.007 0.000 1.202 78 Y CA 0.607 58.650 58.100 -0.094 0.000 1.282 78 Y CB 0.345 38.614 38.460 -0.318 0.000 1.071 78 Y HN -0.024 nan 8.280 nan 0.000 0.510 79 D N -1.480 118.996 120.400 0.126 0.000 3.484 79 D HA 0.070 4.709 4.640 -0.001 0.000 0.315 79 D C 1.312 177.640 176.300 0.046 0.000 1.516 79 D CA 0.000 54.061 54.000 0.101 0.000 0.755 79 D CB -0.127 40.769 40.800 0.159 0.000 1.306 79 D HN -0.166 nan 8.370 nan 0.000 0.615 80 R N 0.158 120.665 120.500 0.011 0.000 2.139 80 R HA -0.027 4.312 4.340 -0.001 0.000 0.243 80 R C 1.952 178.198 176.300 -0.089 0.000 1.145 80 R CA 2.150 58.242 56.100 -0.014 0.000 0.976 80 R CB -0.716 29.538 30.300 -0.077 0.000 0.866 80 R HN 0.305 nan 8.270 nan 0.000 0.449 81 G N -0.859 107.860 108.800 -0.135 0.000 2.448 81 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 81 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 81 G C 0.587 175.219 174.900 -0.446 0.000 1.135 81 G CA 0.308 45.257 45.100 -0.252 0.000 0.784 81 G HN 0.344 nan 8.290 nan 0.000 0.543 82 N N 1.119 119.638 118.700 -0.303 0.000 2.868 82 N HA 0.068 4.807 4.740 -0.001 0.000 0.252 82 N C -0.439 174.808 175.510 -0.438 0.000 1.130 82 N CA -0.519 52.332 53.050 -0.332 0.000 1.026 82 N CB -0.384 37.995 38.487 -0.180 0.000 1.335 82 N HN 0.173 nan 8.380 nan 0.000 0.516 83 H N 1.681 120.610 119.070 -0.236 0.000 2.871 83 H HA 0.067 4.621 4.556 -0.002 0.000 0.355 83 H C -0.009 175.105 175.328 -0.357 0.000 1.092 83 H CA 0.568 56.490 56.048 -0.211 0.000 1.420 83 H CB 0.482 30.201 29.762 -0.072 0.000 1.400 83 H HN 0.437 nan 8.280 nan 0.000 0.604 84 H N 2.214 121.414 119.070 0.217 0.000 2.725 84 H HA 0.191 4.747 4.556 -0.001 0.000 0.283 84 H C -0.010 175.418 175.328 0.167 0.000 1.110 84 H CA -0.389 55.762 56.048 0.172 0.000 1.289 84 H CB 0.529 30.397 29.762 0.177 0.000 1.400 84 H HN 0.604 nan 8.280 nan 0.000 0.493 85 E N 2.479 122.769 120.200 0.151 0.000 2.229 85 E HA 0.088 4.438 4.350 -0.001 0.000 0.283 85 E C 0.272 176.898 176.600 0.044 0.000 1.030 85 E CA -0.412 55.967 56.400 -0.034 0.000 0.836 85 E CB 0.824 30.462 29.700 -0.103 0.000 1.068 85 E HN 0.559 nan 8.360 nan 0.000 0.401 86 F N 1.365 121.361 119.950 0.077 0.000 2.717 86 F HA 0.335 4.861 4.527 -0.001 0.000 0.295 86 F C 0.302 176.160 175.800 0.097 0.000 1.117 86 F CA -0.515 57.558 58.000 0.123 0.000 1.361 86 F CB 0.593 39.731 39.000 0.230 0.000 1.112 86 F HN 0.207 nan 8.300 nan 0.000 0.594 87 V N 0.851 120.583 119.914 -0.303 0.000 2.668 87 V HA 0.700 4.819 4.120 -0.001 0.000 0.304 87 V C -1.402 174.563 176.094 -0.216 0.000 1.071 87 V CA -0.368 61.861 62.300 -0.117 0.000 0.894 87 V CB 1.921 33.778 31.823 0.057 0.000 1.008 87 V HN 0.209 nan 8.190 nan 0.000 0.425 88 S N 7.772 123.396 115.700 -0.127 0.000 2.733 88 S HA 0.693 5.162 4.470 -0.001 0.000 0.294 88 S C -1.003 173.529 174.600 -0.114 0.000 1.149 88 S CA -0.523 57.577 58.200 -0.167 0.000 1.034 88 S CB 1.326 64.444 63.200 -0.138 0.000 1.015 88 S HN 0.691 nan 8.310 nan 0.000 0.486 89 L N 2.803 123.916 121.223 -0.184 0.000 2.346 89 L HA 0.777 5.116 4.340 -0.001 0.000 0.276 89 L C -0.992 175.836 176.870 -0.070 0.000 1.006 89 L CA -1.034 53.710 54.840 -0.160 0.000 0.817 89 L CB 1.805 43.587 42.059 -0.463 0.000 1.272 89 L HN 0.343 nan 8.230 nan 0.000 0.421 90 V N 2.560 122.553 119.914 0.131 0.000 2.525 90 V HA 0.403 4.523 4.120 -0.001 0.000 0.299 90 V C -0.518 175.703 176.094 0.212 0.000 1.034 90 V CA -0.708 61.684 62.300 0.153 0.000 0.863 90 V CB 1.981 33.834 31.823 0.049 0.000 0.999 90 V HN 0.589 nan 8.190 nan 0.000 0.423 91 K N 2.786 123.311 120.400 0.209 0.000 2.450 91 K HA 0.538 4.857 4.320 -0.001 0.000 0.257 91 K C -0.872 175.726 176.600 -0.003 0.000 0.953 91 K CA -0.353 55.967 56.287 0.055 0.000 0.844 91 K CB 1.157 33.579 32.500 -0.130 0.000 1.103 91 K HN 0.702 nan 8.250 nan 0.000 0.429 92 D N 3.380 123.774 120.400 -0.010 0.000 2.350 92 D HA 0.169 4.808 4.640 -0.001 0.000 0.249 92 D C 0.594 176.859 176.300 -0.058 0.000 1.119 92 D CA 0.047 54.023 54.000 -0.040 0.000 0.886 92 D CB 0.987 41.774 40.800 -0.021 0.000 1.195 92 D HN 0.411 nan 8.370 nan 0.000 0.437 93 L N 1.156 122.301 121.223 -0.130 0.000 2.577 93 L HA 0.442 4.781 4.340 -0.001 0.000 0.225 93 L C 0.564 177.329 176.870 -0.175 0.000 1.053 93 L CA 0.063 54.805 54.840 -0.164 0.000 0.866 93 L CB 0.244 42.089 42.059 -0.356 0.000 1.132 93 L HN 0.374 nan 8.230 nan 0.000 0.486 94 A N 0.075 122.768 122.820 -0.212 0.000 2.515 94 A HA 0.672 4.992 4.320 -0.001 0.000 0.298 94 A C -0.787 176.810 177.584 0.021 0.000 1.059 94 A CA -0.603 51.393 52.037 -0.069 0.000 0.698 94 A CB 1.424 20.333 19.000 -0.151 0.000 1.289 94 A HN 0.011 nan 8.150 nan 0.000 0.404 95 R N 0.818 121.372 120.500 0.090 0.000 2.543 95 R HA 0.450 4.790 4.340 -0.001 0.000 0.268 95 R C -2.487 173.897 176.300 0.139 0.000 1.067 95 R CA -1.676 54.475 56.100 0.085 0.000 1.142 95 R CB 0.238 30.572 30.300 0.058 0.000 1.110 95 R HN 0.425 nan 8.270 nan 0.000 0.549 96 P HA 0.005 nan 4.420 nan 0.000 0.262 96 P C -0.255 176.975 177.300 -0.117 0.000 1.182 96 P CA 0.428 63.530 63.100 0.004 0.000 0.761 96 P CB 0.710 32.406 31.700 -0.007 0.000 0.795 97 G N 2.382 110.928 108.800 -0.423 0.000 2.619 97 G HA2 0.499 4.458 3.960 -0.001 0.000 0.146 97 G HA3 0.499 4.458 3.960 -0.001 0.000 0.146 97 G C -1.677 172.887 174.900 -0.561 0.000 1.192 97 G CA -0.616 44.293 45.100 -0.319 0.000 1.063 97 G HN 0.554 nan 8.290 nan 0.000 0.538 98 E N -0.744 119.298 120.200 -0.265 0.000 2.375 98 E HA 0.572 4.922 4.350 -0.001 0.000 0.280 98 E C -1.562 175.107 176.600 0.114 0.000 0.972 98 E CA -0.964 55.368 56.400 -0.113 0.000 0.782 98 E CB 2.234 31.894 29.700 -0.068 0.000 1.229 98 E HN 0.302 nan 8.360 nan 0.000 0.439 99 I N 2.816 123.510 120.570 0.206 0.000 2.325 99 I HA 0.165 4.334 4.170 -0.001 0.000 0.291 99 I C 0.939 177.120 176.117 0.107 0.000 1.019 99 I CA -0.320 61.092 61.300 0.187 0.000 1.302 99 I CB 0.956 39.081 38.000 0.207 0.000 1.401 99 I HN 0.929 nan 8.210 nan 0.000 0.485 100 T N 2.289 116.890 114.554 0.079 0.000 3.132 100 T HA 0.256 4.605 4.350 -0.001 0.000 0.274 100 T C 0.190 174.913 174.700 0.039 0.000 1.011 100 T CA -0.349 61.781 62.100 0.050 0.000 0.899 100 T CB 0.265 69.155 68.868 0.036 0.000 1.089 100 T HN 0.669 nan 8.240 nan 0.000 0.543 101 Q N 0.814 120.640 119.800 0.044 0.000 2.795 101 Q HA 0.227 4.566 4.340 -0.001 0.000 0.225 101 Q C -1.636 174.378 176.000 0.024 0.000 0.967 101 Q CA -0.300 55.519 55.803 0.026 0.000 1.105 101 Q CB 1.247 29.992 28.738 0.012 0.000 1.759 101 Q HN 0.221 nan 8.270 nan 0.000 0.514 102 S N 3.596 119.309 115.700 0.022 0.000 2.642 102 S HA 0.010 4.479 4.470 -0.001 0.000 0.308 102 S C -0.217 174.376 174.600 -0.012 0.000 1.255 102 S CA 0.974 59.185 58.200 0.018 0.000 1.057 102 S CB 0.104 63.314 63.200 0.016 0.000 0.785 102 S HN 0.574 nan 8.310 nan 0.000 0.500 103 Q N 0.797 120.581 119.800 -0.026 0.000 2.782 103 Q HA 0.792 5.132 4.340 -0.001 0.000 0.308 103 Q C -1.668 174.243 176.000 -0.148 0.000 0.883 103 Q CA -1.361 54.371 55.803 -0.118 0.000 0.755 103 Q CB 1.429 30.047 28.738 -0.201 0.000 1.454 103 Q HN 0.655 nan 8.270 nan 0.000 0.452 104 A N 0.244 122.886 122.820 -0.296 0.000 2.527 104 A HA 0.852 5.172 4.320 -0.001 0.000 0.293 104 A C -1.863 175.443 177.584 -0.463 0.000 1.117 104 A CA -0.715 51.201 52.037 -0.201 0.000 0.723 104 A CB 1.383 20.352 19.000 -0.052 0.000 1.313 104 A HN 0.505 nan 8.150 nan 0.000 0.411 105 F N 1.094 121.069 119.950 0.042 0.000 2.507 105 F HA 0.350 4.876 4.527 -0.002 0.000 0.328 105 F C -0.315 175.521 175.800 0.060 0.000 1.136 105 F CA -0.554 57.475 58.000 0.048 0.000 0.930 105 F CB 1.908 40.945 39.000 0.062 0.000 1.166 105 F HN 0.443 nan 8.300 nan 0.000 0.436 106 D N 3.508 123.989 120.400 0.135 0.000 2.382 106 D HA 0.314 4.954 4.640 -0.001 0.000 0.245 106 D C -0.468 175.879 176.300 0.079 0.000 1.120 106 D CA 0.567 54.571 54.000 0.007 0.000 0.890 106 D CB 0.883 41.651 40.800 -0.054 0.000 1.201 106 D HN 0.327 nan 8.370 nan 0.000 0.433 107 F N -1.213 118.700 119.950 -0.062 0.000 2.631 107 F HA 0.637 5.164 4.527 -0.001 0.000 0.308 107 F C -0.915 174.745 175.800 -0.233 0.000 1.097 107 F CA -1.182 56.708 58.000 -0.183 0.000 0.952 107 F CB 1.716 40.583 39.000 -0.220 0.000 1.307 107 F HN 0.202 nan 8.300 nan 0.000 0.450 108 E N 2.017 122.115 120.200 -0.171 0.000 2.311 108 E HA 0.477 4.826 4.350 -0.001 0.000 0.281 108 E C -2.433 173.987 176.600 -0.300 0.000 0.905 108 E CA -0.633 55.658 56.400 -0.182 0.000 0.778 108 E CB 1.526 31.133 29.700 -0.156 0.000 1.240 108 E HN 0.588 nan 8.360 nan 0.000 0.410 109 F N 2.971 122.959 119.950 0.062 0.000 2.347 109 F HA 0.295 4.821 4.527 -0.002 0.000 0.366 109 F C 0.309 176.039 175.800 -0.117 0.000 1.107 109 F CA -0.486 57.493 58.000 -0.034 0.000 1.058 109 F CB 1.695 40.634 39.000 -0.101 0.000 1.236 109 F HN 0.235 nan 8.300 nan 0.000 0.456 110 T N 0.805 115.357 114.554 -0.003 0.000 2.909 110 T HA 0.263 4.613 4.350 -0.001 0.000 0.289 110 T C -0.451 174.107 174.700 -0.236 0.000 1.005 110 T CA -0.636 61.316 62.100 -0.248 0.000 1.084 110 T CB 0.512 69.126 68.868 -0.423 0.000 0.975 110 T HN 0.635 nan 8.240 nan 0.000 0.509 111 H N -1.064 118.015 119.070 0.014 0.000 2.905 111 H HA -0.108 4.447 4.556 -0.001 0.000 0.331 111 H C -0.968 174.338 175.328 -0.037 0.000 1.078 111 H CA -0.094 55.954 56.048 -0.001 0.000 1.084 111 H CB -2.214 27.556 29.762 0.014 0.000 1.617 111 H HN 0.519 nan 8.280 nan 0.000 0.383 112 V N 2.502 122.393 119.914 -0.037 0.000 2.334 112 V HA 0.114 4.234 4.120 -0.001 0.000 0.281 112 V C 1.011 177.056 176.094 -0.082 0.000 1.016 112 V CA -0.605 61.588 62.300 -0.178 0.000 0.832 112 V CB 1.973 33.470 31.823 -0.543 0.000 0.999 112 V HN 0.407 nan 8.190 nan 0.000 0.439 113 E N 4.294 124.499 120.200 0.009 0.000 2.415 113 E HA 0.189 4.538 4.350 -0.001 0.000 0.263 113 E C -0.428 176.268 176.600 0.159 0.000 0.995 113 E CA 0.153 56.598 56.400 0.074 0.000 0.915 113 E CB 0.688 30.447 29.700 0.097 0.000 0.951 113 E HN 0.567 nan 8.360 nan 0.000 0.449 114 K N 4.536 125.014 120.400 0.129 0.000 2.865 114 K HA 0.208 4.527 4.320 -0.001 0.000 0.215 114 K C -2.272 174.393 176.600 0.108 0.000 1.120 114 K CA -1.302 55.104 56.287 0.198 0.000 1.037 114 K CB 1.620 34.065 32.500 -0.093 0.000 1.233 114 K HN 0.171 nan 8.250 nan 0.000 0.577 115 P HA -0.068 nan 4.420 nan 0.000 0.227 115 P C -0.658 176.416 177.300 -0.377 0.000 1.161 115 P CA 0.834 63.675 63.100 -0.432 0.000 0.788 115 P CB 0.129 31.219 31.700 -1.018 0.000 0.822 116 Y N -1.058 119.369 120.300 0.212 0.000 2.499 116 Y HA 0.461 5.010 4.550 -0.001 0.000 0.347 116 Y C 0.589 176.700 175.900 0.352 0.000 0.987 116 Y CA -2.063 56.136 58.100 0.165 0.000 1.044 116 Y CB 0.780 39.217 38.460 -0.039 0.000 1.245 116 Y HN -0.262 nan 8.280 nan 0.000 0.461 117 E N 1.002 121.484 120.200 0.470 0.000 2.354 117 E HA 0.319 4.669 4.350 -0.001 0.000 0.269 117 E C -0.612 176.305 176.600 0.529 0.000 1.036 117 E CA -0.317 56.365 56.400 0.469 0.000 0.876 117 E CB 0.687 30.615 29.700 0.379 0.000 1.009 117 E HN 0.655 nan 8.360 nan 0.000 0.416 118 S N 2.660 118.667 115.700 0.511 0.000 2.558 118 S HA 0.058 4.527 4.470 -0.001 0.000 0.288 118 S C -0.926 173.981 174.600 0.513 0.000 1.318 118 S CA 0.059 58.505 58.200 0.410 0.000 1.056 118 S CB 0.162 63.416 63.200 0.090 0.000 0.853 118 S HN 0.474 nan 8.310 nan 0.000 0.505 119 Y N 1.082 121.566 120.300 0.307 0.000 2.441 119 Y HA 0.376 4.926 4.550 -0.001 0.000 0.334 119 Y C -0.786 175.228 175.900 0.189 0.000 1.061 119 Y CA -0.648 57.622 58.100 0.283 0.000 1.032 119 Y CB 1.683 40.284 38.460 0.235 0.000 1.266 119 Y HN 0.529 nan 8.280 nan 0.000 0.441 120 T N 5.778 119.988 114.554 -0.573 0.000 3.060 120 T HA 0.536 4.886 4.350 -0.001 0.000 0.367 120 T C 0.236 174.463 174.700 -0.788 0.000 1.229 120 T CA -0.167 61.645 62.100 -0.479 0.000 1.104 120 T CB 0.328 69.093 68.868 -0.171 0.000 1.083 120 T HN 0.918 nan 8.240 nan 0.000 0.524 121 G N 1.215 109.471 108.800 -0.907 0.000 2.782 121 G HA2 0.374 4.333 3.960 -0.001 0.000 0.201 121 G HA3 0.374 4.333 3.960 -0.001 0.000 0.201 121 G C 0.732 175.480 174.900 -0.253 0.000 1.374 121 G CA -0.184 44.550 45.100 -0.609 0.000 1.039 121 G HN 0.478 nan 8.290 nan 0.000 0.576 122 Q N -1.249 118.456 119.800 -0.158 0.000 2.259 122 Q HA 0.150 4.489 4.340 -0.001 0.000 0.201 122 Q C 1.497 177.406 176.000 -0.151 0.000 0.938 122 Q CA 1.685 57.448 55.803 -0.068 0.000 0.872 122 Q CB -0.046 28.690 28.738 -0.003 0.000 0.971 122 Q HN 0.611 nan 8.270 nan 0.000 0.494 123 N N -1.026 117.457 118.700 -0.362 0.000 2.170 123 N HA 0.296 5.036 4.740 -0.001 0.000 0.222 123 N C -1.345 173.587 175.510 -0.964 0.000 1.218 123 N CA -0.072 52.694 53.050 -0.472 0.000 0.889 123 N CB 2.432 40.869 38.487 -0.083 0.000 1.083 123 N HN 0.025 nan 8.380 nan 0.000 0.520 124 V N 0.314 119.452 119.914 -1.294 0.000 3.264 124 V HA 0.436 4.555 4.120 -0.001 0.000 0.294 124 V C -2.003 173.647 176.094 -0.740 0.000 1.429 124 V CA -0.667 61.068 62.300 -0.942 0.000 1.053 124 V CB 2.531 33.995 31.823 -0.597 0.000 1.128 124 V HN -0.038 nan 8.190 nan 0.000 0.452 125 K N 3.727 123.909 120.400 -0.363 0.000 2.542 125 K HA 0.631 4.951 4.320 -0.001 0.000 0.259 125 K C -2.514 174.068 176.600 -0.029 0.000 0.932 125 K CA -0.681 55.529 56.287 -0.128 0.000 0.820 125 K CB 2.284 34.865 32.500 0.136 0.000 1.345 125 K HN 0.759 nan 8.250 nan 0.000 0.432 126 L N 5.276 126.540 121.223 0.068 0.000 2.406 126 L HA 0.578 4.917 4.340 -0.001 0.000 0.270 126 L C -1.130 175.824 176.870 0.139 0.000 0.982 126 L CA -0.471 54.478 54.840 0.182 0.000 0.843 126 L CB 1.014 43.280 42.059 0.346 0.000 1.225 126 L HN 0.793 nan 8.230 nan 0.000 0.412 127 R N 2.559 123.088 120.500 0.047 0.000 2.867 127 R HA 0.607 4.947 4.340 -0.001 0.000 0.268 127 R C -1.924 174.292 176.300 -0.139 0.000 1.014 127 R CA -0.861 55.243 56.100 0.008 0.000 0.946 127 R CB 1.606 31.910 30.300 0.006 0.000 1.208 127 R HN 0.352 nan 8.270 nan 0.000 0.477 128 Y N 0.768 121.092 120.300 0.041 0.000 2.485 128 Y HA 0.644 5.193 4.550 -0.001 0.000 0.345 128 Y C -0.484 175.362 175.900 -0.089 0.000 0.998 128 Y CA -0.560 57.434 58.100 -0.178 0.000 1.059 128 Y CB 2.083 40.445 38.460 -0.164 0.000 1.234 128 Y HN 0.669 nan 8.280 nan 0.000 0.461 129 F N -0.621 119.075 119.950 -0.424 0.000 2.741 129 F HA 0.689 5.216 4.527 -0.001 0.000 0.311 129 F C -2.410 173.145 175.800 -0.408 0.000 1.149 129 F CA -1.533 56.281 58.000 -0.311 0.000 0.930 129 F CB 0.972 39.849 39.000 -0.205 0.000 1.312 129 F HN 0.199 nan 8.300 nan 0.000 0.450 130 L N 2.554 123.743 121.223 -0.058 0.000 2.289 130 L HA 0.628 4.968 4.340 -0.001 0.000 0.285 130 L C -0.294 176.616 176.870 0.067 0.000 1.049 130 L CA -0.653 54.141 54.840 -0.077 0.000 0.804 130 L CB 1.754 43.834 42.059 0.034 0.000 1.195 130 L HN 0.758 nan 8.230 nan 0.000 0.428 131 R N 3.049 123.539 120.500 -0.016 0.000 2.409 131 R HA 0.676 5.016 4.340 -0.001 0.000 0.313 131 R C -1.028 175.257 176.300 -0.024 0.000 0.953 131 R CA -0.414 55.724 56.100 0.062 0.000 0.849 131 R CB 1.523 31.903 30.300 0.134 0.000 1.171 131 R HN 0.708 nan 8.270 nan 0.000 0.458 132 A N 3.201 126.011 122.820 -0.017 0.000 2.301 132 A HA 0.503 4.823 4.320 -0.001 0.000 0.298 132 A C -0.676 176.884 177.584 -0.041 0.000 1.185 132 A CA -0.314 51.693 52.037 -0.050 0.000 0.830 132 A CB 1.303 20.284 19.000 -0.031 0.000 1.112 132 A HN 0.687 nan 8.150 nan 0.000 0.508 133 T N 3.200 117.714 114.554 -0.066 0.000 2.840 133 T HA 0.457 4.806 4.350 -0.001 0.000 0.287 133 T C -0.355 174.287 174.700 -0.098 0.000 0.991 133 T CA 0.006 62.070 62.100 -0.059 0.000 0.964 133 T CB 0.609 69.451 68.868 -0.042 0.000 0.954 133 T HN 0.457 nan 8.240 nan 0.000 0.438 134 I N 2.863 123.381 120.570 -0.088 0.000 2.291 134 I HA 0.217 4.386 4.170 -0.001 0.000 0.290 134 I C 0.738 176.825 176.117 -0.051 0.000 1.050 134 I CA -0.286 60.943 61.300 -0.119 0.000 1.245 134 I CB 0.882 38.814 38.000 -0.113 0.000 1.405 134 I HN 0.499 nan 8.210 nan 0.000 0.478 135 S N 7.011 122.690 115.700 -0.035 0.000 2.549 135 S HA 0.425 4.894 4.470 -0.001 0.000 0.283 135 S C 0.044 174.678 174.600 0.057 0.000 1.320 135 S CA -0.249 57.959 58.200 0.013 0.000 1.058 135 S CB 0.391 63.604 63.200 0.021 0.000 0.882 135 S HN 0.511 nan 8.310 nan 0.000 0.498 136 R N 0.885 121.411 120.500 0.043 0.000 2.764 136 R HA 0.326 4.665 4.340 -0.001 0.000 0.270 136 R C 0.674 176.992 176.300 0.029 0.000 1.014 136 R CA -1.010 55.120 56.100 0.050 0.000 0.904 136 R CB 1.175 31.503 30.300 0.046 0.000 1.236 136 R HN 0.566 nan 8.270 nan 0.000 0.466 137 R N 0.306 120.820 120.500 0.024 0.000 2.075 137 R HA 0.012 4.352 4.340 -0.001 0.000 0.232 137 R C 1.823 178.130 176.300 0.011 0.000 1.126 137 R CA 0.980 57.089 56.100 0.015 0.000 0.963 137 R CB -0.392 29.915 30.300 0.011 0.000 0.858 137 R HN 0.348 nan 8.270 nan 0.000 0.435 138 L N 0.839 122.070 121.223 0.013 0.000 1.913 138 L HA -0.020 4.319 4.340 -0.001 0.000 0.215 138 L C 0.165 177.040 176.870 0.008 0.000 1.117 138 L CA 0.887 55.733 54.840 0.009 0.000 0.798 138 L CB -0.424 41.641 42.059 0.010 0.000 0.893 138 L HN 0.274 nan 8.230 nan 0.000 0.440 139 N N 0.468 119.174 118.700 0.009 0.000 2.354 139 N HA 0.197 4.936 4.740 -0.001 0.000 0.287 139 N C -1.406 174.109 175.510 0.009 0.000 1.016 139 N CA -0.587 52.467 53.050 0.006 0.000 0.871 139 N CB 1.509 39.998 38.487 0.004 0.000 1.299 139 N HN 0.069 nan 8.380 nan 0.000 0.482 140 D N 0.725 121.128 120.400 0.006 0.000 2.488 140 D HA 0.016 4.655 4.640 -0.001 0.000 0.238 140 D C 0.136 176.436 176.300 -0.000 0.000 1.138 140 D CA 0.234 54.236 54.000 0.003 0.000 0.873 140 D CB 1.027 41.826 40.800 -0.002 0.000 1.183 140 D HN 0.109 nan 8.370 nan 0.000 0.458 141 V N 3.450 123.362 119.914 -0.002 0.000 2.408 141 V HA 0.185 4.304 4.120 -0.001 0.000 0.267 141 V C 0.337 176.425 176.094 -0.009 0.000 1.047 141 V CA -0.323 61.975 62.300 -0.003 0.000 0.937 141 V CB 1.176 32.999 31.823 -0.001 0.000 0.999 141 V HN 0.220 nan 8.190 nan 0.000 0.472 142 V N 5.265 125.176 119.914 -0.005 0.000 2.588 142 V HA 0.607 4.726 4.120 -0.001 0.000 0.304 142 V C -0.336 175.758 176.094 0.001 0.000 1.042 142 V CA -0.935 61.363 62.300 -0.004 0.000 0.877 142 V CB 2.100 33.920 31.823 -0.004 0.000 0.996 142 V HN 0.835 nan 8.190 nan 0.000 0.425 143 K N 3.455 123.861 120.400 0.010 0.000 2.471 143 K HA 0.585 4.905 4.320 -0.001 0.000 0.252 143 K C -0.856 175.768 176.600 0.040 0.000 0.938 143 K CA -0.264 56.037 56.287 0.023 0.000 0.796 143 K CB 1.686 34.207 32.500 0.034 0.000 1.161 143 K HN 0.752 nan 8.250 nan 0.000 0.425 144 E N 3.896 124.115 120.200 0.032 0.000 2.187 144 E HA 0.330 4.679 4.350 -0.001 0.000 0.268 144 E C -1.021 175.627 176.600 0.080 0.000 0.896 144 E CA -0.784 55.650 56.400 0.057 0.000 0.766 144 E CB 2.107 31.762 29.700 -0.075 0.000 1.142 144 E HN 0.541 nan 8.360 nan 0.000 0.408 145 M N 3.069 122.758 119.600 0.149 0.000 2.181 145 M HA 0.288 4.767 4.480 -0.001 0.000 0.323 145 M C -1.419 175.016 176.300 0.225 0.000 1.004 145 M CA -0.671 54.743 55.300 0.189 0.000 0.941 145 M CB 1.030 33.762 32.600 0.221 0.000 1.579 145 M HN 0.314 nan 8.290 nan 0.000 0.427 146 D N 5.002 125.534 120.400 0.220 0.000 2.341 146 D HA 0.514 5.153 4.640 -0.001 0.000 0.245 146 D C -0.401 176.047 176.300 0.247 0.000 1.106 146 D CA 0.213 54.315 54.000 0.170 0.000 0.905 146 D CB 0.902 41.698 40.800 -0.006 0.000 1.202 146 D HN 0.636 nan 8.370 nan 0.000 0.426 147 I N -2.048 118.621 120.570 0.165 0.000 3.002 147 I HA 0.658 4.827 4.170 -0.001 0.000 0.310 147 I C -0.991 175.179 176.117 0.088 0.000 1.087 147 I CA -1.135 60.306 61.300 0.235 0.000 1.017 147 I CB 1.874 40.001 38.000 0.212 0.000 1.226 147 I HN -0.026 nan 8.210 nan 0.000 0.443 148 V N 4.045 124.025 119.914 0.111 0.000 2.513 148 V HA 0.522 4.641 4.120 -0.001 0.000 0.299 148 V C -0.152 175.935 176.094 -0.012 0.000 1.035 148 V CA -0.620 61.660 62.300 -0.034 0.000 0.889 148 V CB 1.838 33.585 31.823 -0.126 0.000 0.988 148 V HN 0.577 nan 8.190 nan 0.000 0.440 149 V N 4.671 124.598 119.914 0.023 0.000 2.513 149 V HA 0.520 4.639 4.120 -0.001 0.000 0.299 149 V C -0.494 175.747 176.094 0.244 0.000 1.035 149 V CA -0.595 61.721 62.300 0.027 0.000 0.889 149 V CB 1.716 33.443 31.823 -0.159 0.000 0.988 149 V HN 0.895 nan 8.190 nan 0.000 0.440 150 H N 1.236 120.432 119.070 0.210 0.000 2.622 150 H HA 0.549 5.104 4.556 -0.001 0.000 0.363 150 H C -0.740 174.808 175.328 0.367 0.000 1.151 150 H CA -0.747 55.483 56.048 0.303 0.000 1.184 150 H CB 2.226 32.194 29.762 0.344 0.000 1.643 150 H HN 0.567 nan 8.280 nan 0.000 0.531 151 T N 3.824 118.612 114.554 0.389 0.000 2.786 151 T HA 0.292 4.642 4.350 -0.001 0.000 0.283 151 T C -0.049 174.767 174.700 0.192 0.000 0.992 151 T CA -0.716 61.543 62.100 0.265 0.000 0.954 151 T CB 0.405 69.403 68.868 0.217 0.000 0.934 151 T HN 0.204 nan 8.240 nan 0.000 0.440 152 L N 2.562 123.848 121.223 0.106 0.000 2.334 152 L HA 0.586 4.925 4.340 -0.001 0.000 0.277 152 L C 0.597 177.526 176.870 0.099 0.000 1.075 152 L CA -0.466 54.419 54.840 0.076 0.000 0.804 152 L CB 1.260 43.282 42.059 -0.061 0.000 1.174 152 L HN 0.590 nan 8.230 nan 0.000 0.438 153 S N 0.176 115.982 115.700 0.177 0.000 2.806 153 S HA 0.724 5.194 4.470 -0.001 0.000 0.315 153 S C -0.424 174.205 174.600 0.049 0.000 1.127 153 S CA -0.585 57.677 58.200 0.102 0.000 0.918 153 S CB 2.239 65.436 63.200 -0.004 0.000 1.240 153 S HN 0.693 nan 8.310 nan 0.000 0.552 154 T N 0.746 115.243 114.554 -0.095 0.000 3.295 154 T HA 0.593 4.943 4.350 -0.001 0.000 0.331 154 T C -2.006 172.703 174.700 0.015 0.000 1.142 154 T CA -0.366 61.654 62.100 -0.133 0.000 1.078 154 T CB 0.194 69.063 68.868 0.002 0.000 1.150 154 T HN 0.539 nan 8.240 nan 0.000 0.465 155 Y N 1.827 121.739 120.300 -0.646 0.000 2.634 155 Y HA 0.584 5.134 4.550 -0.001 0.000 0.340 155 Y C -1.228 174.537 175.900 -0.224 0.000 1.058 155 Y CA -2.429 55.376 58.100 -0.492 0.000 1.081 155 Y CB 0.725 38.747 38.460 -0.731 0.000 1.295 155 Y HN 0.614 nan 8.280 nan 0.000 0.487 161 S N 0.575 116.206 115.700 -0.115 0.000 2.541 161 S HA 0.802 5.271 4.470 -0.001 0.000 0.280 161 S C -1.205 173.242 174.600 -0.255 0.000 1.112 161 S CA -0.806 57.293 58.200 -0.169 0.000 0.925 161 S CB 1.307 64.429 63.200 -0.130 0.000 1.067 161 S HN 0.881 nan 8.310 nan 0.000 0.479 162 I N 1.967 122.264 120.570 -0.456 0.000 2.509 162 I HA 0.534 4.703 4.170 -0.001 0.000 0.293 162 I C -0.320 175.396 176.117 -0.669 0.000 1.020 162 I CA -0.718 60.230 61.300 -0.588 0.000 1.088 162 I CB 1.781 39.267 38.000 -0.858 0.000 1.267 162 I HN 0.766 nan 8.210 nan 0.000 0.430 163 K N 6.885 127.061 120.400 -0.373 0.000 2.345 163 K HA 0.724 5.043 4.320 -0.001 0.000 0.255 163 K C -0.671 175.874 176.600 -0.092 0.000 0.934 163 K CA -0.670 55.476 56.287 -0.234 0.000 0.801 163 K CB 2.924 35.342 32.500 -0.137 0.000 1.137 163 K HN 0.659 nan 8.250 nan 0.000 0.424 164 M N 0.639 120.249 119.600 0.016 0.000 2.602 164 M HA 0.526 5.005 4.480 -0.001 0.000 0.312 164 M C -0.827 175.546 176.300 0.122 0.000 1.181 164 M CA -0.585 54.782 55.300 0.113 0.000 0.910 164 M CB 2.161 34.884 32.600 0.204 0.000 1.723 164 M HN 0.610 nan 8.290 nan 0.000 0.459 165 E N 1.226 121.492 120.200 0.110 0.000 2.416 165 E HA 0.823 5.172 4.350 -0.001 0.000 0.273 165 E C -1.954 174.714 176.600 0.114 0.000 0.935 165 E CA -1.017 55.431 56.400 0.079 0.000 0.784 165 E CB 3.009 32.763 29.700 0.090 0.000 1.301 165 E HN 0.616 nan 8.360 nan 0.000 0.454 166 V N -0.314 119.654 119.914 0.090 0.000 3.206 166 V HA 0.775 4.894 4.120 -0.001 0.000 0.305 166 V C -0.311 175.845 176.094 0.103 0.000 1.257 166 V CA 0.628 62.997 62.300 0.115 0.000 1.057 166 V CB 1.680 33.563 31.823 0.100 0.000 1.075 166 V HN 1.260 nan 8.190 nan 0.000 0.443 167 G N 1.620 110.479 108.800 0.098 0.000 2.434 167 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.671 167 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.671 167 G C -0.450 174.522 174.900 0.119 0.000 1.280 167 G CA -0.221 44.877 45.100 -0.004 0.000 0.975 167 G HN 0.900 nan 8.290 nan 0.000 0.510 168 I N -0.624 119.996 120.570 0.083 0.000 4.875 168 I HA 0.467 4.636 4.170 -0.001 0.000 0.158 168 I C 1.807 177.947 176.117 0.039 0.000 1.419 168 I CA 0.784 62.143 61.300 0.099 0.000 1.084 168 I CB 0.143 38.204 38.000 0.101 0.000 1.724 168 I HN 0.875 nan 8.210 nan 0.000 0.854 169 E N -0.479 119.731 120.200 0.016 0.000 2.633 169 E HA 0.128 4.477 4.350 -0.001 0.000 0.222 169 E C -0.978 175.605 176.600 -0.027 0.000 0.899 169 E CA -0.030 56.355 56.400 -0.025 0.000 1.292 169 E CB 0.869 30.559 29.700 -0.017 0.000 1.257 169 E HN 0.550 nan 8.360 nan 0.000 0.626 170 D N -0.727 119.673 120.400 -0.001 0.000 2.914 170 D HA 0.202 4.841 4.640 -0.001 0.000 0.236 170 D C -0.660 175.651 176.300 0.018 0.000 1.405 170 D CA 0.249 54.252 54.000 0.004 0.000 0.900 170 D CB 0.577 41.378 40.800 0.001 0.000 1.518 170 D HN 0.267 nan 8.370 nan 0.000 0.548 171 C N -0.180 119.134 119.300 0.024 0.000 5.552 171 C HA 0.188 4.647 4.460 -0.001 0.000 0.274 171 C C -1.073 173.928 174.990 0.019 0.000 1.589 171 C CA -0.606 58.428 59.018 0.025 0.000 1.920 171 C CB -0.614 27.142 27.740 0.028 0.000 1.587 171 C HN 0.434 nan 8.230 nan 0.000 0.458 172 L N 2.078 123.313 121.223 0.020 0.000 2.710 172 L HA 0.594 4.933 4.340 -0.001 0.000 0.262 172 L C -1.352 175.567 176.870 0.081 0.000 0.940 172 L CA -0.040 54.799 54.840 -0.002 0.000 0.944 172 L CB 1.104 43.080 42.059 -0.138 0.000 1.348 172 L HN 0.548 nan 8.230 nan 0.000 0.425 173 H N 6.206 125.258 119.070 -0.030 0.000 3.172 173 H HA 0.534 5.090 4.556 -0.001 0.000 0.322 173 H C -1.380 173.935 175.328 -0.022 0.000 1.003 173 H CA -0.663 55.373 56.048 -0.020 0.000 1.466 173 H CB 1.381 31.142 29.762 -0.000 0.000 1.673 173 H HN 0.365 nan 8.280 nan 0.000 0.512 174 I N 3.593 124.032 120.570 -0.220 0.000 2.441 174 I HA 0.271 4.441 4.170 -0.001 0.000 0.295 174 I C 0.054 175.991 176.117 -0.299 0.000 0.994 174 I CA -0.576 60.552 61.300 -0.286 0.000 1.144 174 I CB 1.674 39.522 38.000 -0.254 0.000 1.314 174 I HN 0.671 nan 8.210 nan 0.000 0.445 175 E N 4.833 124.901 120.200 -0.218 0.000 2.224 175 E HA 0.446 4.795 4.350 -0.001 0.000 0.265 175 E C -1.932 174.770 176.600 0.170 0.000 0.878 175 E CA -0.509 55.845 56.400 -0.076 0.000 0.759 175 E CB 1.952 31.558 29.700 -0.155 0.000 1.164 175 E HN 0.333 nan 8.360 nan 0.000 0.414 176 F N 3.787 123.748 119.950 0.018 0.000 2.449 176 F HA 0.451 4.977 4.527 -0.001 0.000 0.342 176 F C -0.934 174.952 175.800 0.144 0.000 1.127 176 F CA -1.114 56.931 58.000 0.074 0.000 0.975 176 F CB 1.384 40.413 39.000 0.049 0.000 1.146 176 F HN 0.498 nan 8.300 nan 0.000 0.444 177 E N 6.136 126.310 120.200 -0.043 0.000 2.212 177 E HA 0.537 4.887 4.350 -0.001 0.000 0.268 177 E C -1.903 174.500 176.600 -0.328 0.000 0.902 177 E CA -0.659 55.601 56.400 -0.234 0.000 0.779 177 E CB 2.035 31.765 29.700 0.051 0.000 1.172 177 E HN 0.614 nan 8.360 nan 0.000 0.409 178 Y N 1.367 121.439 120.300 -0.380 0.000 2.609 178 Y HA 0.333 4.882 4.550 -0.001 0.000 0.336 178 Y C 0.203 176.059 175.900 -0.074 0.000 1.129 178 Y CA -1.016 56.938 58.100 -0.243 0.000 1.040 178 Y CB 0.308 38.553 38.460 -0.358 0.000 1.310 178 Y HN 0.513 nan 8.280 nan 0.000 0.460 179 N N 0.747 119.553 118.700 0.177 0.000 2.188 179 N HA 0.013 4.753 4.740 -0.001 0.000 0.184 179 N C -0.586 174.927 175.510 0.006 0.000 1.018 179 N CA 1.028 54.121 53.050 0.072 0.000 0.858 179 N CB 0.176 38.725 38.487 0.102 0.000 0.989 179 N HN 0.620 nan 8.380 nan 0.000 0.426 180 K N -1.192 119.249 120.400 0.068 0.000 2.435 180 K HA 0.330 4.649 4.320 -0.001 0.000 0.251 180 K C -0.027 176.548 176.600 -0.042 0.000 0.954 180 K CA -0.410 55.742 56.287 -0.225 0.000 0.820 180 K CB 2.030 34.057 32.500 -0.788 0.000 1.292 180 K HN 0.070 nan 8.250 nan 0.000 0.436 181 S N 0.948 116.613 115.700 -0.058 0.000 2.524 181 S HA 0.138 4.607 4.470 -0.001 0.000 0.216 181 S C 0.058 174.700 174.600 0.070 0.000 0.987 181 S CA 0.225 58.479 58.200 0.090 0.000 0.909 181 S CB 0.137 63.364 63.200 0.044 0.000 0.781 181 S HN 0.453 nan 8.310 nan 0.000 0.521 182 K N 0.133 120.475 120.400 -0.096 0.000 2.422 182 K HA 0.595 4.915 4.320 -0.001 0.000 0.251 182 K C -1.989 174.524 176.600 -0.145 0.000 0.933 182 K CA -0.590 55.733 56.287 0.061 0.000 0.798 182 K CB 1.894 34.518 32.500 0.206 0.000 1.238 182 K HN 0.210 nan 8.250 nan 0.000 0.428 183 Y N 0.357 120.776 120.300 0.199 0.000 2.504 183 Y HA 0.220 4.769 4.550 -0.001 0.000 0.344 183 Y C 0.027 175.610 175.900 -0.529 0.000 1.023 183 Y CA -1.058 56.992 58.100 -0.083 0.000 1.020 183 Y CB 1.578 39.926 38.460 -0.186 0.000 1.282 183 Y HN 0.711 nan 8.280 nan 0.000 0.454 184 H N -0.146 118.483 119.070 -0.734 0.000 2.499 184 H HA 0.438 4.993 4.556 -0.001 0.000 0.352 184 H C 0.281 175.291 175.328 -0.530 0.000 1.237 184 H CA -0.986 54.330 56.048 -1.220 0.000 1.343 184 H CB 0.703 29.396 29.762 -1.782 0.000 1.578 184 H HN 0.651 nan 8.280 nan 0.000 0.577 185 L N -0.504 120.581 121.223 -0.231 0.000 2.549 185 L HA 0.045 4.384 4.340 -0.001 0.000 0.229 185 L C 1.170 178.009 176.870 -0.053 0.000 1.158 185 L CA 1.115 55.867 54.840 -0.146 0.000 0.842 185 L CB -0.323 41.670 42.059 -0.110 0.000 0.952 185 L HN 0.640 nan 8.230 nan 0.000 0.452 186 K N -1.235 119.201 120.400 0.060 0.000 2.469 186 K HA 0.128 4.447 4.320 -0.001 0.000 0.204 186 K C 0.029 176.609 176.600 -0.033 0.000 1.047 186 K CA -0.292 56.044 56.287 0.082 0.000 1.072 186 K CB 0.616 33.225 32.500 0.182 0.000 0.863 186 K HN 0.049 nan 8.250 nan 0.000 0.530 187 D N 0.515 120.660 120.400 -0.424 0.000 2.414 187 D HA 0.172 4.811 4.640 -0.001 0.000 0.251 187 D C -0.582 175.628 176.300 -0.151 0.000 1.252 187 D CA -0.162 53.586 54.000 -0.420 0.000 0.999 187 D CB 1.301 41.759 40.800 -0.570 0.000 1.093 187 D HN -0.269 nan 8.370 nan 0.000 0.515 188 V N 1.751 121.604 119.914 -0.102 0.000 2.487 188 V HA 0.354 4.473 4.120 -0.001 0.000 0.298 188 V C 0.143 176.099 176.094 -0.230 0.000 1.028 188 V CA -0.758 61.409 62.300 -0.222 0.000 0.860 188 V CB 1.543 33.228 31.823 -0.230 0.000 0.991 188 V HN 0.329 nan 8.190 nan 0.000 0.427 189 I N 4.662 124.972 120.570 -0.433 0.000 2.337 189 I HA 0.326 4.496 4.170 -0.001 0.000 0.291 189 I C -0.469 175.530 176.117 -0.198 0.000 1.046 189 I CA -0.308 60.734 61.300 -0.430 0.000 1.324 189 I CB 1.275 38.901 38.000 -0.624 0.000 1.409 189 I HN 0.289 nan 8.210 nan 0.000 0.494 190 V N 6.344 126.253 119.914 -0.008 0.000 2.350 190 V HA 0.791 4.910 4.120 -0.001 0.000 0.285 190 V C 0.455 176.607 176.094 0.096 0.000 1.014 190 V CA -0.197 62.109 62.300 0.011 0.000 0.831 190 V CB 1.093 32.934 31.823 0.031 0.000 1.000 190 V HN 0.988 nan 8.190 nan 0.000 0.433 191 G N 4.102 112.970 108.800 0.113 0.000 2.782 191 G HA2 0.738 4.697 3.960 -0.001 0.000 0.304 191 G HA3 0.738 4.697 3.960 -0.001 0.000 0.304 191 G C -1.604 173.407 174.900 0.185 0.000 1.315 191 G CA -0.652 44.568 45.100 0.200 0.000 0.791 191 G HN 0.483 nan 8.290 nan 0.000 0.519 192 K N -0.305 120.252 120.400 0.261 0.000 2.543 192 K HA 0.439 4.758 4.320 -0.001 0.000 0.255 192 K C -1.422 175.205 176.600 0.045 0.000 0.934 192 K CA -0.761 55.528 56.287 0.003 0.000 0.810 192 K CB 2.245 34.600 32.500 -0.242 0.000 1.315 192 K HN 0.247 nan 8.250 nan 0.000 0.433 193 I N 3.992 124.464 120.570 -0.164 0.000 2.315 193 I HA 0.215 4.384 4.170 -0.001 0.000 0.291 193 I C -0.733 175.164 176.117 -0.367 0.000 1.006 193 I CA -0.394 60.771 61.300 -0.224 0.000 1.265 193 I CB 0.577 38.375 38.000 -0.336 0.000 1.387 193 I HN 0.536 nan 8.210 nan 0.000 0.475 194 Y N 6.005 126.203 120.300 -0.169 0.000 2.417 194 Y HA 0.333 4.883 4.550 -0.001 0.000 0.336 194 Y C -0.014 175.751 175.900 -0.225 0.000 0.961 194 Y CA -0.586 57.451 58.100 -0.104 0.000 1.215 194 Y CB 0.680 39.103 38.460 -0.061 0.000 1.120 194 Y HN 0.302 nan 8.280 nan 0.000 0.499 195 F N 4.614 124.608 119.950 0.075 0.000 2.541 195 F HA 0.121 4.647 4.527 -0.001 0.000 0.347 195 F C 0.849 176.683 175.800 0.056 0.000 1.242 195 F CA 0.092 58.114 58.000 0.036 0.000 1.123 195 F CB 0.078 39.085 39.000 0.011 0.000 1.354 195 F HN 0.540 nan 8.300 nan 0.000 0.621 196 L N 0.746 122.049 121.223 0.133 0.000 2.477 196 L HA 0.144 4.483 4.340 -0.001 0.000 0.220 196 L C 0.761 177.718 176.870 0.144 0.000 1.106 196 L CA 0.419 55.336 54.840 0.128 0.000 0.851 196 L CB 0.129 42.238 42.059 0.082 0.000 0.994 196 L HN 0.459 nan 8.230 nan 0.000 0.462 197 S N -0.376 115.412 115.700 0.146 0.000 2.626 197 S HA 0.488 4.958 4.470 -0.001 0.000 0.275 197 S C -0.911 173.753 174.600 0.107 0.000 1.175 197 S CA -0.394 57.880 58.200 0.124 0.000 0.982 197 S CB 1.669 64.948 63.200 0.133 0.000 1.093 197 S HN -0.186 nan 8.310 nan 0.000 0.472 198 V N 5.612 125.577 119.914 0.086 0.000 2.554 198 V HA 0.377 4.496 4.120 -0.001 0.000 0.258 198 V C 0.440 176.559 176.094 0.042 0.000 0.919 198 V CA -0.510 61.832 62.300 0.071 0.000 0.910 198 V CB 1.114 32.994 31.823 0.096 0.000 1.100 198 V HN 0.815 nan 8.190 nan 0.000 0.491 199 E N 1.622 121.843 120.200 0.034 0.000 2.481 199 E HA 0.244 4.593 4.350 -0.001 0.000 0.195 199 E C 0.355 176.969 176.600 0.024 0.000 1.047 199 E CA 0.626 57.042 56.400 0.027 0.000 0.867 199 E CB 0.859 30.574 29.700 0.026 0.000 0.858 199 E HN 0.630 nan 8.360 nan 0.000 0.513 200 I N 1.434 122.017 120.570 0.022 0.000 2.509 200 I HA 0.180 4.349 4.170 -0.001 0.000 0.293 200 I C 0.317 176.448 176.117 0.023 0.000 1.020 200 I CA -1.029 60.285 61.300 0.024 0.000 1.088 200 I CB 1.695 39.710 38.000 0.025 0.000 1.267 200 I HN -0.422 nan 8.210 nan 0.000 0.430 201 K N 5.983 126.400 120.400 0.028 0.000 2.412 201 K HA 0.339 4.658 4.320 -0.001 0.000 0.281 201 K C -0.407 176.217 176.600 0.040 0.000 1.027 201 K CA 0.059 56.363 56.287 0.028 0.000 0.989 201 K CB 0.754 33.270 32.500 0.026 0.000 0.935 201 K HN 0.512 nan 8.250 nan 0.000 0.475 202 I N 3.865 124.461 120.570 0.043 0.000 2.301 202 I HA 0.053 4.222 4.170 -0.001 0.000 0.292 202 I C 1.624 177.785 176.117 0.074 0.000 1.046 202 I CA -0.097 61.240 61.300 0.063 0.000 1.282 202 I CB 0.986 39.036 38.000 0.084 0.000 1.409 202 I HN 0.531 nan 8.210 nan 0.000 0.484 203 K N 4.498 124.958 120.400 0.100 0.000 2.167 203 K HA -0.061 4.258 4.320 -0.001 0.000 0.203 203 K C 0.099 176.810 176.600 0.186 0.000 1.052 203 K CA 1.083 57.440 56.287 0.117 0.000 0.956 203 K CB 0.315 32.883 32.500 0.113 0.000 0.735 203 K HN 0.696 nan 8.250 nan 0.000 0.451 204 H N -1.300 117.813 119.070 0.072 0.000 3.094 204 H HA 0.362 4.917 4.556 -0.001 0.000 0.335 204 H C -1.870 173.514 175.328 0.093 0.000 1.254 204 H CA -0.783 55.310 56.048 0.075 0.000 1.240 204 H CB 1.151 30.955 29.762 0.070 0.000 1.936 204 H HN 0.010 nan 8.280 nan 0.000 0.536 205 M N 3.770 122.943 119.600 -0.712 0.000 2.365 205 M HA 0.382 4.861 4.480 -0.001 0.000 0.288 205 M C -2.112 173.923 176.300 -0.441 0.000 1.152 205 M CA -0.235 54.820 55.300 -0.409 0.000 0.948 205 M CB 2.207 34.740 32.600 -0.111 0.000 1.729 205 M HN 0.822 nan 8.290 nan 0.000 0.487 206 E N 4.355 124.424 120.200 -0.220 0.000 2.413 206 E HA 0.635 4.984 4.350 -0.001 0.000 0.277 206 E C -1.596 174.955 176.600 -0.082 0.000 0.958 206 E CA -1.023 55.322 56.400 -0.091 0.000 0.779 206 E CB 2.365 32.071 29.700 0.010 0.000 1.278 206 E HN 0.712 nan 8.360 nan 0.000 0.456 207 I N 1.635 122.148 120.570 -0.094 0.000 2.377 207 I HA 0.349 4.519 4.170 -0.001 0.000 0.293 207 I C -0.851 175.219 176.117 -0.078 0.000 0.987 207 I CA -0.856 60.341 61.300 -0.171 0.000 1.185 207 I CB 1.290 39.060 38.000 -0.383 0.000 1.341 207 I HN 0.419 nan 8.210 nan 0.000 0.455 208 D N 6.732 127.091 120.400 -0.069 0.000 2.457 208 D HA 0.539 5.179 4.640 -0.001 0.000 0.240 208 D C -0.366 175.894 176.300 -0.067 0.000 1.041 208 D CA -0.261 53.705 54.000 -0.058 0.000 0.861 208 D CB 2.829 43.602 40.800 -0.044 0.000 1.394 208 D HN 0.263 nan 8.370 nan 0.000 0.473 209 I N 1.974 122.487 120.570 -0.096 0.000 2.336 209 I HA 0.372 4.542 4.170 -0.001 0.000 0.292 209 I C -0.131 175.981 176.117 -0.008 0.000 0.991 209 I CA -0.526 60.735 61.300 -0.066 0.000 1.227 209 I CB 0.996 38.905 38.000 -0.152 0.000 1.366 209 I HN 0.089 nan 8.210 nan 0.000 0.466 210 I N 6.294 126.906 120.570 0.069 0.000 2.465 210 I HA 0.306 4.475 4.170 -0.001 0.000 0.291 210 I C -0.209 175.955 176.117 0.079 0.000 1.014 210 I CA -0.709 60.628 61.300 0.060 0.000 1.093 210 I CB 2.109 40.127 38.000 0.030 0.000 1.267 210 I HN 0.464 nan 8.210 nan 0.000 0.431 211 K N 6.363 126.750 120.400 -0.022 0.000 2.248 211 K HA 0.471 4.790 4.320 -0.001 0.000 0.281 211 K C -0.698 175.835 176.600 -0.112 0.000 1.054 211 K CA -0.535 55.605 56.287 -0.245 0.000 0.903 211 K CB 0.733 33.090 32.500 -0.238 0.000 1.077 211 K HN 0.516 nan 8.250 nan 0.000 0.474 212 R N 3.363 123.818 120.500 -0.075 0.000 2.265 212 R HA 0.123 4.463 4.340 -0.001 0.000 0.328 212 R C -0.741 175.555 176.300 -0.007 0.000 0.969 212 R CA -0.546 55.563 56.100 0.015 0.000 0.832 212 R CB 1.487 31.846 30.300 0.098 0.000 1.139 212 R HN 0.621 nan 8.270 nan 0.000 0.457 213 E N 2.369 122.579 120.200 0.016 0.000 2.174 213 E HA 0.171 4.521 4.350 -0.001 0.000 0.282 213 E C -0.982 175.634 176.600 0.027 0.000 0.992 213 E CA -0.298 56.123 56.400 0.034 0.000 0.803 213 E CB 1.288 31.033 29.700 0.074 0.000 1.090 213 E HN 0.325 nan 8.360 nan 0.000 0.396 214 T N 3.852 118.416 114.554 0.016 0.000 2.864 214 T HA 0.290 4.639 4.350 -0.001 0.000 0.310 214 T C -0.940 173.743 174.700 -0.028 0.000 1.040 214 T CA -0.534 61.511 62.100 -0.091 0.000 0.977 214 T CB 1.302 70.129 68.868 -0.067 0.000 0.976 214 T HN 0.327 nan 8.240 nan 0.000 0.459 215 T N 2.137 116.665 114.554 -0.043 0.000 2.792 215 T HA 0.620 4.969 4.350 -0.001 0.000 0.280 215 T C 0.514 175.252 174.700 0.063 0.000 0.990 215 T CA -0.830 61.314 62.100 0.073 0.000 0.960 215 T CB 1.536 70.462 68.868 0.096 0.000 0.939 215 T HN 0.600 nan 8.240 nan 0.000 0.439 216 G N 1.872 110.708 108.800 0.060 0.000 3.678 216 G HA2 0.447 4.407 3.960 -0.001 0.000 0.344 216 G HA3 0.447 4.407 3.960 -0.001 0.000 0.344 216 G C -0.149 174.781 174.900 0.050 0.000 1.450 216 G CA -0.567 44.543 45.100 0.016 0.000 1.078 216 G HN 0.622 nan 8.290 nan 0.000 0.474 217 T N 1.972 116.604 114.554 0.131 0.000 2.794 217 T HA 0.532 4.882 4.350 -0.001 0.000 0.304 217 T C 1.265 176.035 174.700 0.116 0.000 0.973 217 T CA 0.881 63.081 62.100 0.166 0.000 0.972 217 T CB 0.587 69.639 68.868 0.307 0.000 0.952 217 T HN 1.369 nan 8.240 nan 0.000 0.509 218 G N 6.145 114.985 108.800 0.066 0.000 2.550 218 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.277 218 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.277 218 G C -1.723 173.181 174.900 0.007 0.000 1.190 218 G CA -0.281 44.845 45.100 0.044 0.000 0.971 218 G HN 0.569 nan 8.290 nan 0.000 0.559 219 P HA 0.140 nan 4.420 nan 0.000 0.233 219 P C 0.374 177.631 177.300 -0.071 0.000 1.167 219 P CA 1.137 64.221 63.100 -0.027 0.000 0.770 219 P CB -0.065 31.625 31.700 -0.016 0.000 0.837 220 N N -1.091 117.546 118.700 -0.105 0.000 2.370 220 N HA 0.429 5.168 4.740 -0.001 0.000 0.303 220 N C -1.206 174.089 175.510 -0.358 0.000 1.103 220 N CA -0.828 52.064 53.050 -0.264 0.000 0.848 220 N CB 2.035 40.302 38.487 -0.367 0.000 1.235 220 N HN -0.340 nan 8.380 nan 0.000 0.496 221 V N 1.593 121.240 119.914 -0.446 0.000 2.815 221 V HA 0.487 4.607 4.120 -0.001 0.000 0.314 221 V C -1.100 174.581 176.094 -0.688 0.000 1.064 221 V CA -0.608 61.447 62.300 -0.409 0.000 0.952 221 V CB 0.992 32.703 31.823 -0.187 0.000 1.020 221 V HN 0.572 nan 8.190 nan 0.000 0.439 222 Y N 1.660 121.789 120.300 -0.284 0.000 2.524 222 Y HA 0.667 5.217 4.550 -0.001 0.000 0.344 222 Y C 0.097 175.763 175.900 -0.390 0.000 1.012 222 Y CA -0.769 57.205 58.100 -0.211 0.000 1.068 222 Y CB 1.915 40.277 38.460 -0.162 0.000 1.249 222 Y HN 0.559 nan 8.280 nan 0.000 0.468 223 H N 1.320 120.470 119.070 0.135 0.000 2.759 223 H HA 0.369 4.924 4.556 -0.001 0.000 0.354 223 H C -1.466 173.907 175.328 0.073 0.000 1.074 223 H CA -0.821 55.268 56.048 0.069 0.000 1.226 223 H CB 2.643 32.412 29.762 0.012 0.000 1.648 223 H HN 0.619 nan 8.280 nan 0.000 0.529 224 E N 2.877 123.162 120.200 0.142 0.000 2.260 224 E HA 0.230 4.580 4.350 -0.001 0.000 0.266 224 E C -1.200 175.436 176.600 0.060 0.000 0.887 224 E CA -0.744 55.714 56.400 0.096 0.000 0.777 224 E CB 0.969 30.717 29.700 0.079 0.000 1.205 224 E HN 0.481 nan 8.360 nan 0.000 0.414 225 N N 3.432 122.154 118.700 0.038 0.000 2.405 225 N HA 0.363 5.102 4.740 -0.001 0.000 0.299 225 N C -1.321 174.192 175.510 0.006 0.000 1.075 225 N CA -0.606 52.448 53.050 0.006 0.000 0.884 225 N CB 1.611 40.084 38.487 -0.024 0.000 1.194 225 N HN 0.455 nan 8.380 nan 0.000 0.491 226 D N 0.128 120.529 120.400 0.001 0.000 2.620 226 D HA 0.233 4.872 4.640 -0.001 0.000 0.252 226 D C -1.050 175.253 176.300 0.006 0.000 1.207 226 D CA -0.268 53.739 54.000 0.011 0.000 0.884 226 D CB 1.197 42.013 40.800 0.026 0.000 1.262 226 D HN 0.180 nan 8.370 nan 0.000 0.552 227 T N 5.349 119.904 114.554 0.001 0.000 2.727 227 T HA 0.146 4.495 4.350 -0.001 0.000 0.295 227 T C 1.665 176.361 174.700 -0.007 0.000 0.915 227 T CA -0.448 61.646 62.100 -0.010 0.000 1.066 227 T CB 0.463 69.321 68.868 -0.017 0.000 0.891 227 T HN 0.331 nan 8.240 nan 0.000 0.516 228 I N 1.796 122.351 120.570 -0.026 0.000 2.400 228 I HA 0.214 4.384 4.170 -0.001 0.000 0.248 228 I C 1.347 177.345 176.117 -0.198 0.000 1.109 228 I CA 0.596 61.868 61.300 -0.047 0.000 1.425 228 I CB -0.786 37.197 38.000 -0.027 0.000 1.094 228 I HN 0.559 nan 8.210 nan 0.000 0.425 229 A N 1.061 123.699 122.820 -0.305 0.000 2.455 229 A HA 0.626 4.946 4.320 -0.001 0.000 0.300 229 A C -0.418 177.071 177.584 -0.158 0.000 1.040 229 A CA -0.569 51.207 52.037 -0.436 0.000 0.697 229 A CB 1.772 20.142 19.000 -1.051 0.000 1.265 229 A HN 0.138 nan 8.150 nan 0.000 0.407 230 K N 1.903 122.284 120.400 -0.033 0.000 2.613 230 K HA 0.498 4.817 4.320 -0.001 0.000 0.248 230 K C -2.134 174.524 176.600 0.097 0.000 0.959 230 K CA -0.357 55.948 56.287 0.030 0.000 0.855 230 K CB 1.107 33.628 32.500 0.036 0.000 1.143 230 K HN 0.762 nan 8.250 nan 0.000 0.437 231 Y N 3.901 124.176 120.300 -0.042 0.000 2.334 231 Y HA 0.302 4.851 4.550 -0.001 0.000 0.336 231 Y C -0.679 175.192 175.900 -0.048 0.000 0.960 231 Y CA -0.571 57.511 58.100 -0.031 0.000 1.164 231 Y CB 1.126 39.550 38.460 -0.059 0.000 1.155 231 Y HN 0.575 nan 8.280 nan 0.000 0.478 232 E N 5.790 125.971 120.200 -0.032 0.000 2.283 232 E HA 0.325 4.675 4.350 -0.001 0.000 0.271 232 E C -1.302 175.318 176.600 0.034 0.000 1.031 232 E CA -0.911 55.496 56.400 0.012 0.000 0.868 232 E CB 2.181 31.887 29.700 0.009 0.000 1.094 232 E HN 0.515 nan 8.360 nan 0.000 0.401 233 I N 2.271 122.856 120.570 0.025 0.000 2.382 233 I HA 0.172 4.342 4.170 -0.001 0.000 0.286 233 I C -0.199 175.934 176.117 0.026 0.000 1.002 233 I CA -0.455 60.885 61.300 0.067 0.000 1.135 233 I CB 1.208 39.263 38.000 0.092 0.000 1.288 233 I HN 0.427 nan 8.210 nan 0.000 0.448 234 M N 3.943 123.561 119.600 0.030 0.000 2.227 234 M HA 0.298 4.777 4.480 -0.001 0.000 0.316 234 M C -0.569 175.732 176.300 0.003 0.000 1.144 234 M CA 0.128 55.436 55.300 0.013 0.000 1.121 234 M CB 0.093 32.694 32.600 0.002 0.000 1.440 234 M HN 0.553 nan 8.290 nan 0.000 0.473 235 D N 0.970 121.373 120.400 0.006 0.000 10.016 235 D HA -0.125 4.514 4.640 -0.001 0.000 0.312 235 D C 0.272 176.553 176.300 -0.031 0.000 2.753 235 D CA 1.546 55.541 54.000 -0.008 0.000 2.433 235 D CB -0.371 40.419 40.800 -0.017 0.000 1.071 235 D HN 0.941 nan 8.370 nan 0.000 0.823 236 G N 1.177 109.965 108.800 -0.021 0.000 2.909 236 G HA2 0.406 4.365 3.960 -0.001 0.000 0.269 236 G HA3 0.406 4.365 3.960 -0.001 0.000 0.269 236 G C 0.289 175.152 174.900 -0.061 0.000 0.726 236 G CA 0.255 45.336 45.100 -0.032 0.000 2.082 236 G HN 0.800 nan 8.290 nan 0.000 0.588 237 A N 2.260 125.014 122.820 -0.110 0.000 3.474 237 A HA 0.563 4.883 4.320 -0.001 0.000 0.251 237 A C -1.509 175.920 177.584 -0.258 0.000 1.062 237 A CA -0.889 51.066 52.037 -0.137 0.000 0.945 237 A CB 0.280 19.221 19.000 -0.099 0.000 1.296 237 A HN 0.452 nan 8.150 nan 0.000 0.592 243 S N 0.293 116.049 115.700 0.094 0.000 2.874 243 S HA 0.931 5.401 4.470 -0.001 0.000 0.318 243 S C -0.984 173.644 174.600 0.047 0.000 1.109 243 S CA -0.990 57.210 58.200 -0.001 0.000 0.878 243 S CB 0.897 63.957 63.200 -0.234 0.000 1.307 243 S HN 0.998 nan 8.310 nan 0.000 0.592 244 I N 1.418 121.965 120.570 -0.038 0.000 2.731 244 I HA 0.296 4.465 4.170 -0.001 0.000 0.286 244 I C -3.147 172.940 176.117 -0.050 0.000 1.421 244 I CA -1.618 59.690 61.300 0.014 0.000 1.071 244 I CB 2.935 41.003 38.000 0.113 0.000 1.375 244 I HN 0.403 nan 8.210 nan 0.000 0.425 245 P HA 0.436 nan 4.420 nan 0.000 0.282 245 P C -1.152 176.121 177.300 -0.045 0.000 1.249 245 P CA -0.405 62.677 63.100 -0.029 0.000 0.806 245 P CB 0.977 32.679 31.700 0.004 0.000 0.984 246 I N 2.933 123.453 120.570 -0.082 0.000 2.509 246 I HA 0.430 4.599 4.170 -0.001 0.000 0.293 246 I C 0.248 176.258 176.117 -0.178 0.000 1.020 246 I CA -0.719 60.439 61.300 -0.237 0.000 1.088 246 I CB 1.684 39.482 38.000 -0.337 0.000 1.267 246 I HN 0.247 nan 8.210 nan 0.000 0.430 247 R N 6.817 127.187 120.500 -0.217 0.000 2.500 247 R HA 0.560 4.899 4.340 -0.001 0.000 0.299 247 R C -1.222 174.881 176.300 -0.327 0.000 1.038 247 R CA -0.650 55.271 56.100 -0.298 0.000 0.903 247 R CB 2.070 32.219 30.300 -0.250 0.000 1.177 247 R HN 0.508 nan 8.270 nan 0.000 0.455 248 L N 3.790 124.777 121.223 -0.393 0.000 2.287 248 L HA 0.513 4.852 4.340 -0.001 0.000 0.287 248 L C -0.432 176.243 176.870 -0.325 0.000 1.022 248 L CA -0.713 54.001 54.840 -0.211 0.000 0.814 248 L CB 0.758 42.702 42.059 -0.191 0.000 1.217 248 L HN 0.343 nan 8.230 nan 0.000 0.420 249 F N 3.930 123.949 119.950 0.115 0.000 2.335 249 F HA 0.264 4.790 4.527 -0.001 0.000 0.365 249 F C 1.257 177.112 175.800 0.092 0.000 1.122 249 F CA -0.442 57.588 58.000 0.051 0.000 1.151 249 F CB 0.631 39.635 39.000 0.007 0.000 1.282 249 F HN 0.434 nan 8.300 nan 0.000 0.513 250 L N 2.427 123.741 121.223 0.151 0.000 2.042 250 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 250 L C 2.563 179.514 176.870 0.135 0.000 1.076 250 L CA 1.292 56.219 54.840 0.146 0.000 0.749 250 L CB -0.710 41.314 42.059 -0.058 0.000 0.893 250 L HN 0.739 nan 8.230 nan 0.000 0.432 251 A N 0.685 123.553 122.820 0.079 0.000 2.042 251 A HA -0.212 4.107 4.320 -0.001 0.000 0.222 251 A C 2.370 179.926 177.584 -0.048 0.000 1.167 251 A CA 1.851 53.904 52.037 0.027 0.000 0.649 251 A CB -1.225 17.794 19.000 0.032 0.000 0.809 251 A HN 0.500 nan 8.150 nan 0.000 0.457 252 G N -1.989 106.715 108.800 -0.161 0.000 2.448 252 G HA2 0.064 4.023 3.960 -0.001 0.000 0.219 252 G HA3 0.064 4.023 3.960 -0.001 0.000 0.219 252 G C 0.452 175.111 174.900 -0.402 0.000 1.127 252 G CA 0.700 45.547 45.100 -0.421 0.000 0.766 252 G HN 0.508 nan 8.290 nan 0.000 0.552 253 Y N 0.224 120.541 120.300 0.028 0.000 2.420 253 Y HA 0.430 4.979 4.550 -0.001 0.000 0.334 253 Y C 0.048 175.966 175.900 0.030 0.000 1.094 253 Y CA -1.483 56.635 58.100 0.030 0.000 1.126 253 Y CB 1.092 39.571 38.460 0.030 0.000 1.217 253 Y HN -0.103 nan 8.280 nan 0.000 0.462 254 E N 3.889 124.209 120.200 0.200 0.000 2.292 254 E HA 0.189 4.538 4.350 -0.001 0.000 0.265 254 E C -0.908 175.791 176.600 0.165 0.000 1.093 254 E CA 0.257 56.743 56.400 0.143 0.000 0.922 254 E CB 0.121 29.892 29.700 0.118 0.000 1.001 254 E HN 0.533 nan 8.360 nan 0.000 0.444 255 L N 1.792 123.090 121.223 0.125 0.000 2.371 255 L HA 0.482 4.821 4.340 -0.001 0.000 0.262 255 L C 0.455 177.392 176.870 0.112 0.000 1.006 255 L CA -0.872 54.031 54.840 0.105 0.000 0.818 255 L CB 2.243 44.268 42.059 -0.057 0.000 1.354 255 L HN 0.414 nan 8.230 nan 0.000 0.415 256 T N -1.514 113.154 114.554 0.191 0.000 2.930 256 T HA 0.686 5.035 4.350 -0.001 0.000 0.290 256 T C -2.805 171.952 174.700 0.095 0.000 1.052 256 T CA -2.276 59.944 62.100 0.199 0.000 1.017 256 T CB 2.153 71.238 68.868 0.361 0.000 1.137 256 T HN 0.170 nan 8.240 nan 0.000 0.511 257 P HA 0.226 nan 4.420 nan 0.000 0.271 257 P C -0.095 177.316 177.300 0.185 0.000 1.233 257 P CA -0.237 62.910 63.100 0.078 0.000 0.789 257 P CB -0.062 31.706 31.700 0.114 0.000 0.951 258 T N 2.100 116.759 114.554 0.175 0.000 2.928 258 T HA 0.222 4.571 4.350 -0.001 0.000 0.305 258 T C 0.285 175.053 174.700 0.114 0.000 1.035 258 T CA 0.593 62.821 62.100 0.213 0.000 1.145 258 T CB -0.403 68.565 68.868 0.167 0.000 0.963 258 T HN 0.237 nan 8.240 nan 0.000 0.545 259 M N 3.420 123.044 119.600 0.040 0.000 2.093 259 M HA 0.429 4.908 4.480 -0.001 0.000 0.297 259 M C -0.332 175.882 176.300 -0.144 0.000 0.938 259 M CA -0.696 54.564 55.300 -0.066 0.000 0.920 259 M CB 1.843 34.372 32.600 -0.119 0.000 1.517 259 M HN 0.266 nan 8.290 nan 0.000 0.427 260 R N 1.908 122.328 120.500 -0.133 0.000 2.360 260 R HA 0.353 4.693 4.340 -0.001 0.000 0.318 260 R C -1.005 175.181 176.300 -0.190 0.000 0.950 260 R CA 0.071 56.096 56.100 -0.125 0.000 0.837 260 R CB 0.467 30.740 30.300 -0.045 0.000 1.165 260 R HN 0.692 nan 8.270 nan 0.000 0.458 261 D N 3.395 123.657 120.400 -0.230 0.000 2.697 261 D HA -0.171 4.469 4.640 -0.001 0.000 0.238 261 D C -0.548 175.530 176.300 -0.370 0.000 1.152 261 D CA 0.643 54.498 54.000 -0.243 0.000 0.666 261 D CB -0.338 40.380 40.800 -0.137 0.000 1.037 261 D HN 0.402 nan 8.370 nan 0.000 0.423 262 I N 1.120 121.293 120.570 -0.662 0.000 2.576 262 I HA -0.017 4.152 4.170 -0.001 0.000 0.288 262 I C 1.435 177.102 176.117 -0.751 0.000 1.126 262 I CA 0.403 61.155 61.300 -0.913 0.000 1.362 262 I CB -0.368 36.753 38.000 -1.465 0.000 1.419 262 I HN 0.302 nan 8.210 nan 0.000 0.533 263 N N 5.695 124.056 118.700 -0.566 0.000 2.708 263 N HA -0.251 4.488 4.740 -0.001 0.000 0.249 263 N C 0.345 175.737 175.510 -0.197 0.000 1.097 263 N CA 0.833 53.705 53.050 -0.297 0.000 0.710 263 N CB -0.378 37.931 38.487 -0.297 0.000 1.032 263 N HN 0.586 nan 8.380 nan 0.000 0.551 264 K N -2.702 117.575 120.400 -0.205 0.000 3.088 264 K HA -0.253 4.066 4.320 -0.001 0.000 0.273 264 K C 0.577 177.106 176.600 -0.118 0.000 1.111 264 K CA 1.255 57.457 56.287 -0.141 0.000 0.803 264 K CB -1.138 31.310 32.500 -0.087 0.000 1.226 264 K HN 0.463 nan 8.250 nan 0.000 0.485 265 K N -0.393 119.928 120.400 -0.131 0.000 2.350 265 K HA 0.210 4.529 4.320 -0.001 0.000 0.196 265 K C 1.133 177.819 176.600 0.145 0.000 1.084 265 K CA 1.036 57.328 56.287 0.008 0.000 0.967 265 K CB 0.313 32.862 32.500 0.081 0.000 0.950 265 K HN 0.350 nan 8.250 nan 0.000 0.512 266 F N -2.149 117.727 119.950 -0.125 0.000 2.779 266 F HA 0.657 5.184 4.527 -0.001 0.000 0.316 266 F C -1.243 174.475 175.800 -0.136 0.000 1.164 266 F CA -1.089 56.844 58.000 -0.113 0.000 0.924 266 F CB 1.309 40.257 39.000 -0.087 0.000 1.348 266 F HN -0.327 nan 8.300 nan 0.000 0.467 267 S N 0.672 116.394 115.700 0.037 0.000 2.546 267 S HA 0.701 5.171 4.470 -0.001 0.000 0.272 267 S C -1.844 172.762 174.600 0.009 0.000 1.140 267 S CA -0.687 57.459 58.200 -0.091 0.000 0.920 267 S CB 2.111 65.275 63.200 -0.059 0.000 1.083 267 S HN 0.658 nan 8.310 nan 0.000 0.476 268 V N 4.128 123.994 119.914 -0.081 0.000 2.407 268 V HA 0.580 4.699 4.120 -0.001 0.000 0.291 268 V C -0.339 175.686 176.094 -0.115 0.000 1.018 268 V CA -0.512 61.704 62.300 -0.140 0.000 0.842 268 V CB 1.444 33.096 31.823 -0.285 0.000 0.996 268 V HN 0.777 nan 8.190 nan 0.000 0.426 269 R N 3.434 123.840 120.500 -0.158 0.000 2.795 269 R HA 0.703 5.042 4.340 -0.001 0.000 0.275 269 R C -1.788 174.331 176.300 -0.302 0.000 0.981 269 R CA -0.808 55.220 56.100 -0.120 0.000 0.917 269 R CB 2.577 32.854 30.300 -0.039 0.000 1.202 269 R HN 0.592 nan 8.270 nan 0.000 0.469 270 Y N 0.720 120.888 120.300 -0.219 0.000 2.393 270 Y HA 0.440 4.990 4.550 -0.001 0.000 0.341 270 Y C -0.748 174.922 175.900 -0.384 0.000 0.988 270 Y CA -0.690 57.320 58.100 -0.150 0.000 1.078 270 Y CB 1.629 40.040 38.460 -0.081 0.000 1.203 270 Y HN 0.416 nan 8.280 nan 0.000 0.453 271 Y N 2.325 122.693 120.300 0.113 0.000 2.462 271 Y HA 0.504 5.053 4.550 -0.001 0.000 0.346 271 Y C -0.607 175.306 175.900 0.021 0.000 0.976 271 Y CA -1.124 57.014 58.100 0.062 0.000 1.044 271 Y CB 1.536 40.013 38.460 0.029 0.000 1.230 271 Y HN 0.365 nan 8.280 nan 0.000 0.455 272 L N 3.587 124.888 121.223 0.130 0.000 2.281 272 L HA 0.270 4.609 4.340 -0.001 0.000 0.285 272 L C -0.048 176.890 176.870 0.114 0.000 1.074 272 L CA -0.048 54.824 54.840 0.054 0.000 0.817 272 L CB 0.415 42.442 42.059 -0.053 0.000 1.168 272 L HN 0.678 nan 8.230 nan 0.000 0.434 273 N N 4.176 122.909 118.700 0.055 0.000 2.518 273 N HA 0.242 4.981 4.740 -0.001 0.000 0.254 273 N C -1.244 174.280 175.510 0.022 0.000 0.979 273 N CA -0.720 52.349 53.050 0.031 0.000 0.930 273 N CB 1.510 39.974 38.487 -0.039 0.000 1.152 273 N HN 0.321 nan 8.380 nan 0.000 0.505 274 L N 4.888 126.157 121.223 0.078 0.000 2.290 274 L HA 0.445 4.784 4.340 -0.001 0.000 0.284 274 L C -1.089 175.856 176.870 0.126 0.000 1.078 274 L CA -0.136 54.740 54.840 0.060 0.000 0.815 274 L CB 1.147 43.270 42.059 0.106 0.000 1.162 274 L HN 0.151 nan 8.230 nan 0.000 0.435 275 V N 6.612 126.589 119.914 0.104 0.000 2.638 275 V HA 0.568 4.687 4.120 -0.001 0.000 0.306 275 V C -0.761 175.440 176.094 0.179 0.000 1.052 275 V CA -0.601 61.842 62.300 0.239 0.000 0.885 275 V CB 1.859 33.818 31.823 0.226 0.000 0.999 275 V HN 0.729 nan 8.190 nan 0.000 0.424 276 L N 5.910 127.288 121.223 0.259 0.000 2.516 276 L HA 0.670 5.010 4.340 -0.001 0.000 0.267 276 L C -1.404 175.634 176.870 0.280 0.000 0.957 276 L CA -0.158 54.790 54.840 0.180 0.000 0.860 276 L CB 1.643 43.749 42.059 0.079 0.000 1.265 276 L HN 0.597 nan 8.230 nan 0.000 0.403 277 I N 4.014 124.734 120.570 0.249 0.000 2.362 277 I HA 0.352 4.521 4.170 -0.001 0.000 0.289 277 I C -0.579 175.661 176.117 0.206 0.000 0.994 277 I CA -0.760 60.692 61.300 0.252 0.000 1.158 277 I CB 1.536 39.683 38.000 0.245 0.000 1.315 277 I HN 0.591 nan 8.210 nan 0.000 0.451 278 D N 4.774 125.316 120.400 0.236 0.000 2.478 278 D HA 0.034 4.673 4.640 -0.001 0.000 0.269 278 D C 0.959 177.331 176.300 0.120 0.000 1.232 278 D CA -0.490 53.609 54.000 0.165 0.000 1.059 278 D CB 0.633 41.556 40.800 0.204 0.000 1.104 278 D HN 0.700 nan 8.370 nan 0.000 0.566 279 E N -0.644 119.609 120.200 0.089 0.000 2.152 279 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 279 E C 0.822 177.456 176.600 0.056 0.000 0.983 279 E CA 0.644 57.083 56.400 0.065 0.000 0.818 279 E CB -0.158 29.571 29.700 0.049 0.000 0.758 279 E HN 0.341 nan 8.360 nan 0.000 0.467 280 E N 0.809 121.047 120.200 0.062 0.000 2.515 280 E HA -0.112 4.238 4.350 -0.001 0.000 0.201 280 E C 0.090 176.713 176.600 0.038 0.000 1.071 280 E CA 0.487 56.914 56.400 0.046 0.000 0.880 280 E CB -0.053 29.674 29.700 0.045 0.000 0.828 280 E HN 0.333 nan 8.360 nan 0.000 0.540 281 E N -0.613 119.620 120.200 0.055 0.000 3.763 281 E HA -0.203 4.146 4.350 -0.001 0.000 0.319 281 E C -0.245 176.366 176.600 0.018 0.000 0.804 281 E CA 0.393 56.819 56.400 0.042 0.000 1.196 281 E CB -1.464 28.248 29.700 0.020 0.000 1.607 281 E HN 0.344 nan 8.360 nan 0.000 0.431 282 R N 0.806 121.323 120.500 0.027 0.000 2.438 282 R HA 0.315 4.654 4.340 -0.001 0.000 0.287 282 R C 0.361 176.582 176.300 -0.132 0.000 1.077 282 R CA -0.149 55.889 56.100 -0.103 0.000 1.034 282 R CB 0.582 30.787 30.300 -0.159 0.000 0.993 282 R HN -0.115 nan 8.270 nan 0.000 0.459 283 R N 2.276 122.574 120.500 -0.337 0.000 2.297 283 R HA 0.230 4.569 4.340 -0.001 0.000 0.308 283 R C -1.148 174.731 176.300 -0.702 0.000 1.029 283 R CA -0.065 55.802 56.100 -0.388 0.000 0.929 283 R CB 0.717 30.700 30.300 -0.527 0.000 1.046 283 R HN 0.490 nan 8.270 nan 0.000 0.461 284 Y N 3.561 123.669 120.300 -0.321 0.000 2.331 284 Y HA 0.481 5.031 4.550 -0.001 0.000 0.334 284 Y C -0.684 175.206 175.900 -0.018 0.000 0.960 284 Y CA -0.782 57.192 58.100 -0.212 0.000 1.130 284 Y CB 1.162 39.595 38.460 -0.045 0.000 1.164 284 Y HN 0.341 nan 8.280 nan 0.000 0.458 285 F N 2.167 122.201 119.950 0.140 0.000 2.546 285 F HA 0.735 5.261 4.527 -0.001 0.000 0.320 285 F C -0.288 175.567 175.800 0.092 0.000 1.076 285 F CA -1.720 56.335 58.000 0.092 0.000 0.928 285 F CB 2.276 41.301 39.000 0.043 0.000 1.189 285 F HN 0.235 nan 8.300 nan 0.000 0.465 286 K N 1.766 122.341 120.400 0.291 0.000 2.542 286 K HA 0.501 4.820 4.320 -0.001 0.000 0.259 286 K C -1.683 175.015 176.600 0.163 0.000 0.932 286 K CA -0.590 55.818 56.287 0.201 0.000 0.820 286 K CB 2.073 34.684 32.500 0.184 0.000 1.345 286 K HN 0.757 nan 8.250 nan 0.000 0.432 287 Q N 1.938 121.824 119.800 0.144 0.000 2.421 287 Q HA 0.586 4.925 4.340 -0.001 0.000 0.280 287 Q C -1.235 174.900 176.000 0.225 0.000 1.085 287 Q CA -0.968 54.931 55.803 0.160 0.000 0.807 287 Q CB 2.615 31.401 28.738 0.080 0.000 1.405 287 Q HN 0.515 nan 8.270 nan 0.000 0.419 288 Q N 0.554 120.525 119.800 0.284 0.000 2.379 288 Q HA 0.267 4.607 4.340 -0.001 0.000 0.278 288 Q C -1.740 174.416 176.000 0.260 0.000 1.068 288 Q CA -0.711 55.263 55.803 0.286 0.000 0.816 288 Q CB 2.984 31.882 28.738 0.266 0.000 1.387 288 Q HN 0.719 nan 8.270 nan 0.000 0.413 289 E N 1.597 121.884 120.200 0.145 0.000 2.259 289 E HA 0.375 4.724 4.350 -0.001 0.000 0.281 289 E C -1.030 175.551 176.600 -0.032 0.000 1.027 289 E CA -0.604 55.680 56.400 -0.193 0.000 0.838 289 E CB 1.001 30.504 29.700 -0.328 0.000 1.066 289 E HN 0.384 nan 8.360 nan 0.000 0.401 290 V N 1.972 121.860 119.914 -0.044 0.000 2.417 290 V HA 0.431 4.551 4.120 -0.001 0.000 0.291 290 V C -0.166 175.977 176.094 0.081 0.000 1.024 290 V CA -1.034 61.323 62.300 0.095 0.000 0.861 290 V CB 1.423 33.338 31.823 0.154 0.000 0.985 290 V HN 0.427 nan 8.190 nan 0.000 0.436 291 V N 6.632 126.622 119.914 0.126 0.000 2.455 291 V HA 0.294 4.413 4.120 -0.001 0.000 0.273 291 V C 0.366 176.571 176.094 0.186 0.000 1.045 291 V CA -0.074 62.313 62.300 0.144 0.000 0.976 291 V CB 0.834 32.757 31.823 0.167 0.000 0.993 291 V HN 0.759 nan 8.190 nan 0.000 0.475 292 L N 6.340 127.619 121.223 0.094 0.000 2.334 292 L HA 0.601 4.940 4.340 -0.001 0.000 0.277 292 L C -0.157 176.790 176.870 0.130 0.000 1.075 292 L CA -0.376 54.462 54.840 -0.004 0.000 0.804 292 L CB 1.120 42.988 42.059 -0.319 0.000 1.174 292 L HN 0.745 nan 8.230 nan 0.000 0.438 293 W N 1.933 123.159 121.300 -0.123 0.000 3.032 293 W HA 0.593 5.252 4.660 -0.001 0.000 0.341 293 W C -1.228 175.249 176.519 -0.069 0.000 1.202 293 W CA -1.200 56.061 57.345 -0.140 0.000 1.132 293 W CB 1.484 30.738 29.460 -0.343 0.000 1.465 293 W HN 0.438 nan 8.180 nan 0.000 0.576 294 R N 2.594 123.169 120.500 0.125 0.000 2.265 294 R HA 0.307 4.646 4.340 -0.001 0.000 0.328 294 R C -0.491 175.840 176.300 0.052 0.000 0.969 294 R CA -0.574 55.511 56.100 -0.025 0.000 0.832 294 R CB 1.347 31.652 30.300 0.008 0.000 1.139 294 R HN 0.563 nan 8.270 nan 0.000 0.457 295 K N 2.395 122.665 120.400 -0.217 0.000 2.205 295 K HA 0.272 4.591 4.320 -0.001 0.000 0.279 295 K C -0.269 176.302 176.600 -0.048 0.000 1.027 295 K CA -0.317 55.891 56.287 -0.133 0.000 0.932 295 K CB 1.291 33.444 32.500 -0.578 0.000 1.032 295 K HN 0.745 nan 8.250 nan 0.000 0.466 296 G N 3.804 112.618 108.800 0.024 0.000 2.365 296 G HA2 0.056 4.016 3.960 -0.001 0.000 0.293 296 G HA3 0.056 4.016 3.960 -0.001 0.000 0.293 296 G C -0.503 174.404 174.900 0.013 0.000 1.128 296 G CA -0.605 44.508 45.100 0.022 0.000 0.971 296 G HN 0.887 nan 8.290 nan 0.000 0.422 297 D N 0.000 120.420 120.400 0.034 0.000 6.856 297 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 297 D CA 0.000 54.018 54.000 0.029 0.000 0.868 297 D CB 0.000 40.833 40.800 0.055 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683