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 3mmt_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMNERLEDIA LTLVGAGKGI LAADESTATI GKRFESIGVE CTEDNRRAYR DATA SEQUENCE EMLFTAKEAM ESAISGVILF DETLRQKAST GQMLTDLIRD AGAVPGIKVD DATA SEQUENCE TGAKPLAAFP QETITEGLDG LRERLKDYYT LGARFAKWRA VIAIDAQTLP DATA SEQUENCE TRGAISQNAQ ALARYAALCQ EAGLVPIVEP EVLMDGPSRQ HSITRCFEVT DATA SEQUENCE KVVLHTVFKE LFEARVLFEG MILKPNMVID GKDARIASVE EVAEKTVHVL DATA SEQUENCE KQTVPAAVPG IAFLSGGQTD EEATAHLSAM NALGALPWKL TFSYGRALQA DATA SEQUENCE AALKAWAGKN ENIVVAQKAF CHRARMNHLA ALGQWTKDQE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.594 174.600 -0.010 0.000 1.055 0 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 0 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 1 M N 3.365 122.953 119.600 -0.020 0.000 2.086 1 M HA 0.146 4.627 4.480 0.003 0.000 0.261 1 M C 1.302 177.594 176.300 -0.013 0.000 1.067 1 M CA 2.132 57.419 55.300 -0.022 0.000 1.116 1 M CB -1.056 31.520 32.600 -0.041 0.000 1.348 1 M HN 0.349 nan 8.290 nan 0.000 0.407 2 N N 0.869 119.559 118.700 -0.017 0.000 2.061 2 N HA -0.181 4.561 4.740 0.003 0.000 0.193 2 N C 1.920 177.431 175.510 0.002 0.000 1.030 2 N CA 2.459 55.502 53.050 -0.011 0.000 0.856 2 N CB -1.042 37.435 38.487 -0.018 0.000 1.023 2 N HN 0.681 nan 8.380 nan 0.000 0.424 3 E N 1.706 121.907 120.200 0.002 0.000 2.077 3 E HA -0.141 4.211 4.350 0.003 0.000 0.193 3 E C 2.073 178.682 176.600 0.015 0.000 0.989 3 E CA 1.420 57.825 56.400 0.008 0.000 0.800 3 E CB -0.663 29.040 29.700 0.005 0.000 0.746 3 E HN 0.421 nan 8.360 nan 0.000 0.452 4 R N -0.579 119.933 120.500 0.019 0.000 2.081 4 R HA 0.054 4.396 4.340 0.003 0.000 0.235 4 R C 2.683 179.008 176.300 0.040 0.000 1.131 4 R CA 1.349 57.470 56.100 0.034 0.000 0.960 4 R CB -0.437 29.890 30.300 0.045 0.000 0.856 4 R HN 0.404 nan 8.270 nan 0.000 0.436 5 L N 0.362 121.605 121.223 0.034 0.000 2.056 5 L HA -0.155 4.186 4.340 0.003 0.000 0.207 5 L C 2.568 179.457 176.870 0.031 0.000 1.078 5 L CA 1.276 56.139 54.840 0.037 0.000 0.749 5 L CB -0.414 41.660 42.059 0.024 0.000 0.901 5 L HN 0.261 nan 8.230 nan 0.000 0.433 6 E N 0.187 120.402 120.200 0.026 0.000 2.085 6 E HA -0.251 4.100 4.350 0.003 0.000 0.194 6 E C 1.627 178.238 176.600 0.018 0.000 0.994 6 E CA 1.507 57.921 56.400 0.025 0.000 0.801 6 E CB 0.136 29.850 29.700 0.023 0.000 0.743 6 E HN 0.443 nan 8.360 nan 0.000 0.453 7 D N 0.236 120.646 120.400 0.018 0.000 2.144 7 D HA -0.130 4.512 4.640 0.003 0.000 0.200 7 D C 2.036 178.341 176.300 0.009 0.000 0.978 7 D CA 0.783 54.790 54.000 0.013 0.000 0.833 7 D CB -0.153 40.657 40.800 0.016 0.000 0.961 7 D HN 0.299 nan 8.370 nan 0.000 0.470 8 I N 1.322 121.903 120.570 0.019 0.000 2.179 8 I HA -0.255 3.916 4.170 0.003 0.000 0.242 8 I C 2.533 178.637 176.117 -0.022 0.000 1.088 8 I CA 1.090 62.400 61.300 0.017 0.000 1.357 8 I CB -0.223 37.811 38.000 0.057 0.000 1.051 8 I HN -0.084 nan 8.210 nan 0.000 0.409 9 A N 0.780 123.590 122.820 -0.017 0.000 1.908 9 A HA -0.188 4.133 4.320 0.003 0.000 0.218 9 A C 2.316 179.867 177.584 -0.056 0.000 1.181 9 A CA 1.547 53.557 52.037 -0.044 0.000 0.627 9 A CB -0.917 18.078 19.000 -0.008 0.000 0.818 9 A HN 0.373 nan 8.150 nan 0.000 0.445 10 L N -0.794 120.412 121.223 -0.028 0.000 2.017 10 L HA -0.173 4.169 4.340 0.003 0.000 0.208 10 L C 2.848 179.692 176.870 -0.044 0.000 1.073 10 L CA 1.866 56.691 54.840 -0.026 0.000 0.745 10 L CB -0.732 41.323 42.059 -0.008 0.000 0.894 10 L HN 0.374 nan 8.230 nan 0.000 0.432 11 T N 0.141 114.669 114.554 -0.043 0.000 2.720 11 T HA -0.199 4.153 4.350 0.003 0.000 0.268 11 T C 1.881 176.525 174.700 -0.092 0.000 1.037 11 T CA 1.291 63.361 62.100 -0.051 0.000 1.144 11 T CB -0.286 68.561 68.868 -0.034 0.000 0.864 11 T HN 0.202 nan 8.240 nan 0.000 0.444 12 L N 1.240 122.379 121.223 -0.139 0.000 2.201 12 L HA -0.014 4.328 4.340 0.003 0.000 0.212 12 L C 2.143 178.880 176.870 -0.221 0.000 1.105 12 L CA 0.748 55.451 54.840 -0.228 0.000 0.775 12 L CB -0.385 41.456 42.059 -0.363 0.000 0.913 12 L HN 0.270 nan 8.230 nan 0.000 0.440 13 V N -4.249 115.569 119.914 -0.160 0.000 3.319 13 V HA 0.435 4.556 4.120 0.003 0.000 0.317 13 V C 0.850 176.890 176.094 -0.090 0.000 1.411 13 V CA -0.199 62.011 62.300 -0.148 0.000 1.112 13 V CB -0.510 31.241 31.823 -0.120 0.000 1.031 13 V HN 0.103 nan 8.190 nan 0.000 0.448 14 G N -0.520 108.238 108.800 -0.070 0.000 2.476 14 G HA2 0.544 4.506 3.960 0.003 0.000 0.286 14 G HA3 0.544 4.506 3.960 0.003 0.000 0.286 14 G C 0.763 175.661 174.900 -0.004 0.000 1.177 14 G CA -0.090 44.993 45.100 -0.029 0.000 0.870 14 G HN 1.650 nan 8.290 nan 0.000 0.528 15 A N -0.676 122.158 122.820 0.022 0.000 2.822 15 A HA 0.223 4.545 4.320 0.003 0.000 0.287 15 A C 2.042 179.701 177.584 0.124 0.000 1.479 15 A CA 1.717 53.790 52.037 0.059 0.000 0.779 15 A CB -1.482 17.550 19.000 0.053 0.000 1.022 15 A HN 3.016 nan 8.150 nan 0.000 0.532 16 G N -1.968 106.886 108.800 0.091 0.000 2.168 16 G HA2 -0.327 3.635 3.960 0.003 0.000 0.257 16 G HA3 -0.327 3.635 3.960 0.003 0.000 0.257 16 G C 0.186 175.252 174.900 0.277 0.000 0.997 16 G CA 1.303 46.481 45.100 0.130 0.000 0.708 16 G HN 1.082 nan 8.290 nan 0.000 0.520 17 K N -0.338 120.130 120.400 0.113 0.000 2.132 17 K HA 0.721 5.043 4.320 0.003 0.000 0.241 17 K C 0.595 177.009 176.600 -0.311 0.000 1.000 17 K CA -0.033 56.271 56.287 0.029 0.000 0.911 17 K CB 1.757 34.242 32.500 -0.026 0.000 1.093 17 K HN 0.447 nan 8.250 nan 0.000 0.460 18 G N 0.157 108.617 108.800 -0.566 0.000 2.663 18 G HA2 0.514 4.476 3.960 0.003 0.000 0.299 18 G HA3 0.514 4.476 3.960 0.003 0.000 0.299 18 G C -1.428 173.088 174.900 -0.641 0.000 1.372 18 G CA -0.827 43.483 45.100 -1.318 0.000 0.781 18 G HN 0.408 nan 8.290 nan 0.000 0.491 19 I N 0.551 120.808 120.570 -0.523 0.000 2.359 19 I HA 0.321 4.493 4.170 0.003 0.000 0.294 19 I C -0.497 175.736 176.117 0.193 0.000 0.987 19 I CA -0.706 60.536 61.300 -0.097 0.000 1.225 19 I CB 1.853 39.767 38.000 -0.143 0.000 1.366 19 I HN 0.297 nan 8.210 nan 0.000 0.466 20 L N 7.501 128.875 121.223 0.252 0.000 2.278 20 L HA 0.499 4.840 4.340 0.003 0.000 0.287 20 L C 0.271 177.286 176.870 0.243 0.000 1.072 20 L CA -0.039 54.988 54.840 0.312 0.000 0.819 20 L CB 0.722 42.983 42.059 0.337 0.000 1.176 20 L HN 0.670 nan 8.230 nan 0.000 0.435 21 A N 5.110 128.075 122.820 0.243 0.000 2.650 21 A HA 0.649 4.971 4.320 0.003 0.000 0.320 21 A C 0.681 178.366 177.584 0.168 0.000 1.466 21 A CA 0.158 52.313 52.037 0.197 0.000 1.099 21 A CB -0.226 18.890 19.000 0.194 0.000 1.136 21 A HN 1.054 nan 8.150 nan 0.000 0.532 22 A N 2.604 125.524 122.820 0.166 0.000 2.630 22 A HA 0.312 4.634 4.320 0.003 0.000 0.290 22 A C 0.647 178.316 177.584 0.142 0.000 1.267 22 A CA 0.267 52.400 52.037 0.161 0.000 0.950 22 A CB -0.070 19.084 19.000 0.257 0.000 1.144 22 A HN 0.728 nan 8.150 nan 0.000 0.527 23 D N -0.298 120.168 120.400 0.110 0.000 2.395 23 D HA 0.066 4.708 4.640 0.003 0.000 0.226 23 D C -0.557 175.756 176.300 0.022 0.000 1.146 23 D CA -0.154 53.911 54.000 0.110 0.000 0.830 23 D CB -0.051 40.808 40.800 0.097 0.000 0.958 23 D HN 0.309 nan 8.370 nan 0.000 0.501 24 E N 1.245 121.414 120.200 -0.053 0.000 2.415 24 E HA 0.101 4.453 4.350 0.003 0.000 0.263 24 E C 0.595 176.896 176.600 -0.498 0.000 0.995 24 E CA -0.052 56.230 56.400 -0.196 0.000 0.915 24 E CB 0.680 30.283 29.700 -0.161 0.000 0.951 24 E HN 0.273 nan 8.360 nan 0.000 0.449 25 S N 1.810 117.116 115.700 -0.657 0.000 2.596 25 S HA 0.030 4.502 4.470 0.003 0.000 0.260 25 S C 1.103 175.251 174.600 -0.753 0.000 1.336 25 S CA -0.317 57.174 58.200 -1.183 0.000 0.993 25 S CB 0.928 63.717 63.200 -0.685 0.000 0.923 25 S HN 0.540 nan 8.310 nan 0.000 0.567 26 T N 1.743 115.890 114.554 -0.678 0.000 2.653 26 T HA -0.200 4.152 4.350 0.003 0.000 0.268 26 T C 2.091 176.639 174.700 -0.252 0.000 1.035 26 T CA 1.896 63.801 62.100 -0.325 0.000 1.154 26 T CB -1.042 67.745 68.868 -0.135 0.000 0.862 26 T HN 0.847 nan 8.240 nan 0.000 0.441 27 A N 1.057 123.748 122.820 -0.214 0.000 1.930 27 A HA -0.065 4.256 4.320 0.003 0.000 0.217 27 A C 2.581 180.065 177.584 -0.166 0.000 1.175 27 A CA 1.866 53.811 52.037 -0.154 0.000 0.627 27 A CB -1.056 17.876 19.000 -0.114 0.000 0.815 27 A HN 0.491 nan 8.150 nan 0.000 0.443 28 T N -0.055 114.375 114.554 -0.206 0.000 2.770 28 T HA -0.090 4.262 4.350 0.003 0.000 0.263 28 T C 1.834 176.416 174.700 -0.197 0.000 1.039 28 T CA 1.444 63.438 62.100 -0.177 0.000 1.142 28 T CB -0.306 68.455 68.868 -0.178 0.000 0.868 28 T HN 0.339 nan 8.240 nan 0.000 0.435 29 I N 1.712 122.110 120.570 -0.287 0.000 2.286 29 I HA -0.017 4.155 4.170 0.003 0.000 0.248 29 I C 2.455 178.298 176.117 -0.457 0.000 1.115 29 I CA 1.093 62.148 61.300 -0.408 0.000 1.392 29 I CB -0.822 36.857 38.000 -0.536 0.000 1.065 29 I HN 0.264 nan 8.210 nan 0.000 0.418 30 G N 0.083 108.689 108.800 -0.322 0.000 2.469 30 G HA2 -0.385 3.576 3.960 0.003 0.000 0.219 30 G HA3 -0.385 3.576 3.960 0.003 0.000 0.219 30 G C 1.829 176.690 174.900 -0.064 0.000 1.150 30 G CA 1.466 46.463 45.100 -0.172 0.000 0.763 30 G HN 0.516 nan 8.290 nan 0.000 0.561 31 K N 0.817 121.171 120.400 -0.077 0.000 2.026 31 K HA -0.031 4.291 4.320 0.003 0.000 0.208 31 K C 2.465 179.067 176.600 0.003 0.000 1.048 31 K CA 1.652 57.919 56.287 -0.034 0.000 0.929 31 K CB -0.576 31.897 32.500 -0.046 0.000 0.713 31 K HN 0.291 nan 8.250 nan 0.000 0.439 32 R N -0.756 119.741 120.500 -0.004 0.000 2.066 32 R HA 0.034 4.375 4.340 0.003 0.000 0.232 32 R C 2.207 178.616 176.300 0.183 0.000 1.131 32 R CA 1.289 57.425 56.100 0.060 0.000 0.955 32 R CB -0.860 29.464 30.300 0.039 0.000 0.851 32 R HN 0.477 nan 8.270 nan 0.000 0.432 33 F N 1.574 121.474 119.950 -0.082 0.000 2.134 33 F HA -0.158 4.371 4.527 0.003 0.000 0.299 33 F C 3.068 178.836 175.800 -0.053 0.000 1.097 33 F CA 1.315 59.276 58.000 -0.066 0.000 1.264 33 F CB -1.262 37.712 39.000 -0.042 0.000 1.001 33 F HN 0.269 nan 8.300 nan 0.000 0.479 34 E N 0.057 120.348 120.200 0.150 0.000 2.160 34 E HA -0.215 4.137 4.350 0.003 0.000 0.195 34 E C 2.155 178.771 176.600 0.027 0.000 0.991 34 E CA 1.472 57.908 56.400 0.060 0.000 0.810 34 E CB -1.277 28.444 29.700 0.035 0.000 0.742 34 E HN 0.469 nan 8.360 nan 0.000 0.466 35 S N 0.220 115.939 115.700 0.030 0.000 2.447 35 S HA -0.036 4.435 4.470 0.003 0.000 0.233 35 S C 1.844 176.440 174.600 -0.006 0.000 1.006 35 S CA 1.079 59.285 58.200 0.010 0.000 0.957 35 S CB -0.658 62.550 63.200 0.014 0.000 0.773 35 S HN 0.962 nan 8.310 nan 0.000 0.507 36 I N -2.675 117.885 120.570 -0.017 0.000 3.914 36 I HA 0.594 4.765 4.170 0.003 0.000 0.333 36 I C 1.053 177.117 176.117 -0.087 0.000 1.449 36 I CA -0.130 61.136 61.300 -0.057 0.000 1.135 36 I CB -0.488 37.463 38.000 -0.082 0.000 1.073 36 I HN 0.259 nan 8.210 nan 0.000 0.401 37 G N 1.852 110.617 108.800 -0.058 0.000 2.249 37 G HA2 -0.208 3.754 3.960 0.003 0.000 0.273 37 G HA3 -0.208 3.754 3.960 0.003 0.000 0.273 37 G C -0.032 174.809 174.900 -0.100 0.000 1.036 37 G CA 0.393 45.454 45.100 -0.064 0.000 0.824 37 G HN 0.376 nan 8.290 nan 0.000 0.504 38 V N -0.116 119.730 119.914 -0.113 0.000 2.483 38 V HA 0.449 4.570 4.120 0.003 0.000 0.295 38 V C 0.687 176.771 176.094 -0.017 0.000 1.035 38 V CA -0.841 61.355 62.300 -0.174 0.000 0.896 38 V CB 1.920 33.484 31.823 -0.430 0.000 0.986 38 V HN 0.482 nan 8.190 nan 0.000 0.447 39 E N 2.449 122.646 120.200 -0.004 0.000 2.360 39 E HA 0.057 4.408 4.350 0.003 0.000 0.269 39 E C -0.391 176.330 176.600 0.201 0.000 1.022 39 E CA -0.381 56.062 56.400 0.072 0.000 0.887 39 E CB 0.823 30.544 29.700 0.035 0.000 0.990 39 E HN 0.814 nan 8.360 nan 0.000 0.426 40 C N 6.455 125.878 119.300 0.205 0.000 2.298 40 C HA 0.261 4.723 4.460 0.003 0.000 0.451 40 C C 0.408 175.480 174.990 0.136 0.000 1.028 40 C CA -0.305 58.852 59.018 0.231 0.000 1.324 40 C CB -2.234 25.546 27.740 0.066 0.000 1.534 40 C HN 0.666 nan 8.230 nan 0.000 0.528 41 T N -0.411 114.248 114.554 0.175 0.000 2.912 41 T HA 0.274 4.625 4.350 0.003 0.000 0.280 41 T C 1.104 175.885 174.700 0.135 0.000 0.989 41 T CA -0.395 61.778 62.100 0.123 0.000 0.995 41 T CB 1.214 70.148 68.868 0.110 0.000 1.077 41 T HN 0.621 nan 8.240 nan 0.000 0.531 42 E N 0.071 120.331 120.200 0.100 0.000 2.110 42 E HA -0.215 4.137 4.350 0.003 0.000 0.193 42 E C 1.412 178.085 176.600 0.122 0.000 0.988 42 E CA 1.550 58.009 56.400 0.099 0.000 0.804 42 E CB -0.135 29.612 29.700 0.077 0.000 0.745 42 E HN 0.847 nan 8.360 nan 0.000 0.458 43 D N -0.049 120.424 120.400 0.122 0.000 2.144 43 D HA -0.134 4.507 4.640 0.003 0.000 0.200 43 D C 1.723 178.138 176.300 0.192 0.000 0.978 43 D CA 1.024 55.102 54.000 0.129 0.000 0.833 43 D CB 0.010 40.873 40.800 0.105 0.000 0.961 43 D HN 0.071 nan 8.370 nan 0.000 0.470 44 N N 0.071 118.925 118.700 0.257 0.000 2.188 44 N HA -0.078 4.664 4.740 0.003 0.000 0.184 44 N C 1.765 177.586 175.510 0.519 0.000 1.018 44 N CA 0.643 53.947 53.050 0.424 0.000 0.858 44 N CB -0.119 38.625 38.487 0.428 0.000 0.989 44 N HN 0.263 nan 8.380 nan 0.000 0.426 45 R N 0.669 121.415 120.500 0.410 0.000 2.073 45 R HA -0.025 4.317 4.340 0.003 0.000 0.234 45 R C 2.277 178.673 176.300 0.160 0.000 1.134 45 R CA 0.902 57.173 56.100 0.286 0.000 0.952 45 R CB -0.230 30.127 30.300 0.094 0.000 0.850 45 R HN 0.244 nan 8.270 nan 0.000 0.433 46 R N 0.979 121.548 120.500 0.114 0.000 2.080 46 R HA -0.148 4.194 4.340 0.003 0.000 0.236 46 R C 2.148 178.431 176.300 -0.029 0.000 1.137 46 R CA 1.785 57.909 56.100 0.040 0.000 0.943 46 R CB -0.317 30.019 30.300 0.059 0.000 0.846 46 R HN 0.228 nan 8.270 nan 0.000 0.431 47 A N 0.249 123.094 122.820 0.041 0.000 1.877 47 A HA -0.227 4.095 4.320 0.003 0.000 0.216 47 A C 2.071 179.494 177.584 -0.267 0.000 1.186 47 A CA 1.420 53.460 52.037 0.004 0.000 0.620 47 A CB -0.976 18.155 19.000 0.218 0.000 0.822 47 A HN 0.645 nan 8.150 nan 0.000 0.443 48 Y N 0.509 120.466 120.300 -0.572 0.000 2.145 48 Y HA -0.210 4.342 4.550 0.003 0.000 0.286 48 Y C 2.432 177.904 175.900 -0.714 0.000 1.145 48 Y CA 2.223 59.684 58.100 -1.064 0.000 1.148 48 Y CB -0.373 37.590 38.460 -0.829 0.000 0.981 48 Y HN 0.242 nan 8.280 nan 0.000 0.507 49 R N 0.520 120.597 120.500 -0.704 0.000 2.075 49 R HA -0.127 4.214 4.340 0.003 0.000 0.232 49 R C 2.388 177.966 176.300 -1.203 0.000 1.126 49 R CA 1.580 57.032 56.100 -1.080 0.000 0.963 49 R CB -0.579 29.304 30.300 -0.695 0.000 0.858 49 R HN 0.579 nan 8.270 nan 0.000 0.435 50 E N 0.091 119.921 120.200 -0.616 0.000 2.085 50 E HA -0.266 4.086 4.350 0.003 0.000 0.194 50 E C 1.855 178.237 176.600 -0.363 0.000 0.994 50 E CA 1.370 57.555 56.400 -0.359 0.000 0.801 50 E CB -0.058 29.549 29.700 -0.154 0.000 0.743 50 E HN 0.191 nan 8.360 nan 0.000 0.453 51 M N 0.774 120.099 119.600 -0.459 0.000 2.117 51 M HA -0.174 4.308 4.480 0.003 0.000 0.262 51 M C 2.027 178.113 176.300 -0.356 0.000 1.065 51 M CA 1.452 56.532 55.300 -0.367 0.000 1.114 51 M CB -0.421 31.891 32.600 -0.479 0.000 1.361 51 M HN 0.266 nan 8.290 nan 0.000 0.408 52 L N -0.465 120.369 121.223 -0.648 0.000 2.017 52 L HA -0.210 4.131 4.340 0.003 0.000 0.208 52 L C 2.208 179.033 176.870 -0.076 0.000 1.073 52 L CA 1.086 55.574 54.840 -0.586 0.000 0.745 52 L CB -0.850 40.608 42.059 -1.001 0.000 0.894 52 L HN 0.179 nan 8.230 nan 0.000 0.432 53 F N -0.329 119.536 119.950 -0.142 0.000 2.661 53 F HA -0.051 4.477 4.527 0.003 0.000 0.298 53 F C 2.417 178.223 175.800 0.010 0.000 1.137 53 F CA 0.911 58.890 58.000 -0.036 0.000 1.454 53 F CB -1.453 37.513 39.000 -0.056 0.000 1.103 53 F HN 0.164 nan 8.300 nan 0.000 0.577 54 T N -2.967 111.675 114.554 0.147 0.000 3.105 54 T HA 0.499 4.851 4.350 0.003 0.000 0.253 54 T C 0.897 175.660 174.700 0.104 0.000 1.047 54 T CA 0.069 62.230 62.100 0.102 0.000 0.944 54 T CB -0.325 68.574 68.868 0.052 0.000 1.016 54 T HN 0.077 nan 8.240 nan 0.000 0.544 55 A N 1.874 124.791 122.820 0.161 0.000 2.797 55 A HA 0.344 4.665 4.320 0.003 0.000 0.296 55 A C 1.634 179.289 177.584 0.119 0.000 1.580 55 A CA -0.400 51.743 52.037 0.176 0.000 1.277 55 A CB -0.306 18.914 19.000 0.367 0.000 1.101 55 A HN 0.511 nan 8.150 nan 0.000 0.562 56 K N 1.422 121.866 120.400 0.074 0.000 2.020 56 K HA -0.236 4.086 4.320 0.003 0.000 0.212 56 K C 1.846 178.456 176.600 0.017 0.000 1.050 56 K CA 2.106 58.421 56.287 0.047 0.000 0.929 56 K CB -0.084 32.437 32.500 0.035 0.000 0.714 56 K HN 0.832 nan 8.250 nan 0.000 0.443 57 E N -0.268 119.930 120.200 -0.003 0.000 2.038 57 E HA -0.239 4.113 4.350 0.003 0.000 0.195 57 E C 1.825 178.380 176.600 -0.076 0.000 1.000 57 E CA 1.323 57.702 56.400 -0.034 0.000 0.803 57 E CB -0.163 29.517 29.700 -0.033 0.000 0.750 57 E HN 0.436 nan 8.360 nan 0.000 0.448 58 A N 0.948 123.692 122.820 -0.125 0.000 1.877 58 A HA -0.173 4.149 4.320 0.003 0.000 0.216 58 A C 2.168 179.696 177.584 -0.092 0.000 1.186 58 A CA 1.682 53.581 52.037 -0.229 0.000 0.620 58 A CB -0.386 18.242 19.000 -0.620 0.000 0.822 58 A HN 0.285 nan 8.150 nan 0.000 0.443 59 M N -0.452 119.155 119.600 0.011 0.000 2.296 59 M HA -0.066 4.416 4.480 0.003 0.000 0.265 59 M C 1.741 178.051 176.300 0.017 0.000 1.064 59 M CA 1.215 56.556 55.300 0.069 0.000 1.109 59 M CB -1.174 31.498 32.600 0.120 0.000 1.396 59 M HN 0.541 nan 8.290 nan 0.000 0.430 60 E N -0.327 119.867 120.200 -0.010 0.000 2.140 60 E HA -0.049 4.303 4.350 0.003 0.000 0.191 60 E C 2.003 178.568 176.600 -0.057 0.000 0.973 60 E CA 1.314 57.700 56.400 -0.023 0.000 0.829 60 E CB 0.187 29.878 29.700 -0.016 0.000 0.781 60 E HN 0.498 nan 8.360 nan 0.000 0.466 61 S N -0.391 115.250 115.700 -0.099 0.000 2.497 61 S HA 0.263 4.734 4.470 0.003 0.000 0.218 61 S C 1.716 176.126 174.600 -0.318 0.000 1.023 61 S CA 0.313 58.401 58.200 -0.187 0.000 0.913 61 S CB 0.865 63.951 63.200 -0.190 0.000 0.800 61 S HN 0.177 nan 8.310 nan 0.000 0.505 62 A N 0.731 123.432 122.820 -0.198 0.000 2.074 62 A HA 0.536 4.857 4.320 0.003 0.000 0.200 62 A C 0.426 178.060 177.584 0.083 0.000 1.335 62 A CA -0.093 51.881 52.037 -0.106 0.000 0.922 62 A CB 0.305 19.267 19.000 -0.063 0.000 0.972 62 A HN 0.428 nan 8.150 nan 0.000 0.475 63 I N 2.399 123.003 120.570 0.057 0.000 2.306 63 I HA 0.163 4.334 4.170 0.003 0.000 0.288 63 I C 1.405 177.534 176.117 0.020 0.000 1.036 63 I CA 0.255 61.614 61.300 0.099 0.000 1.221 63 I CB 0.521 38.617 38.000 0.162 0.000 1.385 63 I HN 0.351 nan 8.210 nan 0.000 0.472 64 S N 4.149 119.825 115.700 -0.041 0.000 2.414 64 S HA 0.145 4.616 4.470 0.003 0.000 0.227 64 S C 0.886 175.457 174.600 -0.048 0.000 1.022 64 S CA 0.358 58.515 58.200 -0.071 0.000 0.958 64 S CB 0.249 63.364 63.200 -0.142 0.000 0.797 64 S HN 0.699 nan 8.310 nan 0.000 0.493 65 G N -0.259 108.523 108.800 -0.029 0.000 2.692 65 G HA2 0.569 4.531 3.960 0.003 0.000 0.291 65 G HA3 0.569 4.531 3.960 0.003 0.000 0.291 65 G C -1.922 173.078 174.900 0.165 0.000 1.423 65 G CA -0.628 44.526 45.100 0.091 0.000 0.843 65 G HN 0.259 nan 8.290 nan 0.000 0.486 66 V N 1.348 121.397 119.914 0.224 0.000 2.531 66 V HA 0.422 4.544 4.120 0.003 0.000 0.301 66 V C -0.062 176.109 176.094 0.128 0.000 1.034 66 V CA -0.622 61.744 62.300 0.110 0.000 0.865 66 V CB 1.493 33.205 31.823 -0.185 0.000 0.995 66 V HN 0.652 nan 8.190 nan 0.000 0.424 67 I N 5.732 126.410 120.570 0.181 0.000 2.371 67 I HA 0.412 4.584 4.170 0.003 0.000 0.290 67 I C -0.400 175.732 176.117 0.025 0.000 1.028 67 I CA -0.115 61.236 61.300 0.084 0.000 1.345 67 I CB 0.673 38.786 38.000 0.189 0.000 1.407 67 I HN 0.337 nan 8.210 nan 0.000 0.501 68 L N 5.734 126.915 121.223 -0.071 0.000 2.334 68 L HA 0.500 4.842 4.340 0.003 0.000 0.273 68 L C -0.366 176.523 176.870 0.031 0.000 1.013 68 L CA -0.744 54.091 54.840 -0.008 0.000 0.816 68 L CB 1.997 43.999 42.059 -0.094 0.000 1.278 68 L HN 0.415 nan 8.230 nan 0.000 0.431 69 F N 1.514 121.434 119.950 -0.049 0.000 2.371 69 F HA 0.095 4.623 4.527 0.003 0.000 0.329 69 F C 1.541 177.314 175.800 -0.045 0.000 1.107 69 F CA -0.201 57.766 58.000 -0.055 0.000 1.137 69 F CB 0.698 39.679 39.000 -0.032 0.000 1.214 69 F HN 0.648 nan 8.300 nan 0.000 0.536 70 D N 2.292 122.146 120.400 -0.910 0.000 2.133 70 D HA -0.279 4.363 4.640 0.003 0.000 0.192 70 D C 1.732 177.828 176.300 -0.339 0.000 1.001 70 D CA 2.012 55.676 54.000 -0.561 0.000 0.844 70 D CB -0.100 40.359 40.800 -0.568 0.000 0.944 70 D HN 0.865 nan 8.370 nan 0.000 0.447 71 E N -0.579 119.382 120.200 -0.398 0.000 2.070 71 E HA -0.186 4.165 4.350 0.003 0.000 0.197 71 E C 1.908 178.519 176.600 0.019 0.000 1.004 71 E CA 1.973 58.337 56.400 -0.060 0.000 0.805 71 E CB -0.030 29.750 29.700 0.134 0.000 0.744 71 E HN 0.271 nan 8.360 nan 0.000 0.451 72 T N 1.564 116.161 114.554 0.072 0.000 2.821 72 T HA -0.149 4.203 4.350 0.003 0.000 0.267 72 T C 1.869 176.607 174.700 0.064 0.000 1.046 72 T CA 1.063 63.229 62.100 0.110 0.000 1.139 72 T CB -0.292 68.687 68.868 0.184 0.000 0.871 72 T HN 0.161 nan 8.240 nan 0.000 0.454 73 L N 0.973 122.196 121.223 0.001 0.000 2.127 73 L HA -0.040 4.302 4.340 0.003 0.000 0.211 73 L C 2.167 179.040 176.870 0.004 0.000 1.089 73 L CA 1.683 56.508 54.840 -0.025 0.000 0.757 73 L CB -0.205 41.816 42.059 -0.064 0.000 0.899 73 L HN 0.069 nan 8.230 nan 0.000 0.434 74 R N -1.340 119.167 120.500 0.012 0.000 2.334 74 R HA 0.151 4.493 4.340 0.003 0.000 0.216 74 R C 0.352 176.667 176.300 0.025 0.000 0.905 74 R CA -0.156 55.953 56.100 0.016 0.000 1.064 74 R CB 0.115 30.420 30.300 0.009 0.000 1.046 74 R HN 0.451 nan 8.270 nan 0.000 0.508 75 Q N 1.045 120.869 119.800 0.039 0.000 2.259 75 Q HA 0.212 4.554 4.340 0.003 0.000 0.246 75 Q C -0.549 175.481 176.000 0.049 0.000 0.920 75 Q CA 0.095 55.927 55.803 0.049 0.000 0.895 75 Q CB 1.309 30.086 28.738 0.066 0.000 1.220 75 Q HN -0.056 nan 8.270 nan 0.000 0.439 76 K N 0.580 121.007 120.400 0.044 0.000 2.118 76 K HA 0.555 4.877 4.320 0.003 0.000 0.254 76 K C -0.714 175.913 176.600 0.045 0.000 0.961 76 K CA -0.611 55.700 56.287 0.041 0.000 0.876 76 K CB 1.500 34.019 32.500 0.032 0.000 1.077 76 K HN 0.634 nan 8.250 nan 0.000 0.440 77 A N 0.884 123.731 122.820 0.045 0.000 2.366 77 A HA 0.063 4.384 4.320 0.003 0.000 0.249 77 A C 1.328 178.932 177.584 0.033 0.000 1.084 77 A CA 0.191 52.252 52.037 0.039 0.000 0.794 77 A CB 0.191 19.217 19.000 0.042 0.000 1.034 77 A HN 0.888 nan 8.150 nan 0.000 0.491 78 S N 0.331 116.049 115.700 0.031 0.000 2.387 78 S HA -0.240 4.231 4.470 0.003 0.000 0.230 78 S C 1.556 176.174 174.600 0.029 0.000 1.035 78 S CA 2.147 60.366 58.200 0.032 0.000 1.014 78 S CB -1.463 61.757 63.200 0.034 0.000 0.836 78 S HN 1.338 nan 8.310 nan 0.000 0.466 79 T N -2.166 112.405 114.554 0.028 0.000 3.098 79 T HA 0.367 4.718 4.350 0.003 0.000 0.266 79 T C 1.744 176.458 174.700 0.024 0.000 1.145 79 T CA 1.070 63.185 62.100 0.026 0.000 1.092 79 T CB -0.701 68.183 68.868 0.026 0.000 0.908 79 T HN 1.276 nan 8.240 nan 0.000 0.526 80 G N 0.424 109.239 108.800 0.025 0.000 2.234 80 G HA2 -0.267 3.695 3.960 0.003 0.000 0.235 80 G HA3 -0.267 3.695 3.960 0.003 0.000 0.235 80 G C -0.071 174.842 174.900 0.022 0.000 0.997 80 G CA 0.116 45.229 45.100 0.023 0.000 0.623 80 G HN 0.832 nan 8.290 nan 0.000 0.514 81 Q N 1.073 120.888 119.800 0.024 0.000 2.352 81 Q HA 0.529 4.870 4.340 0.003 0.000 0.260 81 Q C 0.851 176.867 176.000 0.027 0.000 0.976 81 Q CA -0.594 55.223 55.803 0.023 0.000 0.881 81 Q CB 0.227 28.980 28.738 0.024 0.000 1.235 81 Q HN 0.269 nan 8.270 nan 0.000 0.419 82 M N 4.058 123.670 119.600 0.021 0.000 2.248 82 M HA -0.068 4.414 4.480 0.003 0.000 0.345 82 M C 1.007 177.325 176.300 0.030 0.000 1.243 82 M CA 0.668 55.981 55.300 0.022 0.000 1.090 82 M CB 0.169 32.774 32.600 0.008 0.000 1.683 82 M HN 0.842 nan 8.290 nan 0.000 0.450 83 L N 2.146 123.400 121.223 0.051 0.000 2.131 83 L HA -0.210 4.131 4.340 0.003 0.000 0.210 83 L C 2.322 179.199 176.870 0.011 0.000 1.092 83 L CA 1.637 56.532 54.840 0.092 0.000 0.759 83 L CB -0.695 41.474 42.059 0.183 0.000 0.903 83 L HN 0.866 nan 8.230 nan 0.000 0.435 84 T N -4.381 110.154 114.554 -0.030 0.000 2.881 84 T HA -0.169 4.182 4.350 0.003 0.000 0.270 84 T C 1.405 176.065 174.700 -0.067 0.000 1.068 84 T CA 1.241 63.291 62.100 -0.084 0.000 1.131 84 T CB -0.256 68.565 68.868 -0.078 0.000 0.871 84 T HN 0.221 nan 8.240 nan 0.000 0.479 85 D N 1.069 121.450 120.400 -0.031 0.000 2.194 85 D HA 0.144 4.785 4.640 0.003 0.000 0.204 85 D C 2.138 178.432 176.300 -0.011 0.000 0.964 85 D CA 0.414 54.402 54.000 -0.020 0.000 0.846 85 D CB -0.264 40.532 40.800 -0.007 0.000 0.962 85 D HN 0.344 nan 8.370 nan 0.000 0.490 86 L N 0.481 121.707 121.223 0.006 0.000 2.017 86 L HA -0.138 4.203 4.340 0.003 0.000 0.208 86 L C 2.455 179.324 176.870 -0.001 0.000 1.073 86 L CA 0.780 55.636 54.840 0.026 0.000 0.745 86 L CB -0.245 41.861 42.059 0.078 0.000 0.894 86 L HN 0.007 nan 8.230 nan 0.000 0.432 87 I N -0.635 119.899 120.570 -0.061 0.000 2.163 87 I HA -0.318 3.853 4.170 0.003 0.000 0.243 87 I C 2.726 178.805 176.117 -0.064 0.000 1.085 87 I CA 1.368 62.597 61.300 -0.119 0.000 1.347 87 I CB -0.288 37.556 38.000 -0.261 0.000 1.044 87 I HN 0.184 nan 8.210 nan 0.000 0.408 88 R N 0.456 120.922 120.500 -0.056 0.000 2.115 88 R HA -0.151 4.191 4.340 0.003 0.000 0.230 88 R C 1.714 178.003 176.300 -0.019 0.000 1.111 88 R CA 1.343 57.421 56.100 -0.037 0.000 0.976 88 R CB -0.310 29.966 30.300 -0.040 0.000 0.870 88 R HN 0.357 nan 8.270 nan 0.000 0.445 89 D N 0.464 120.857 120.400 -0.011 0.000 2.264 89 D HA -0.086 4.556 4.640 0.003 0.000 0.208 89 D C 1.353 177.655 176.300 0.004 0.000 0.966 89 D CA 1.036 55.035 54.000 -0.001 0.000 0.864 89 D CB 0.007 40.811 40.800 0.007 0.000 0.933 89 D HN 0.235 nan 8.370 nan 0.000 0.499 90 A N -0.330 122.493 122.820 0.005 0.000 2.238 90 A HA 0.411 4.733 4.320 0.003 0.000 0.208 90 A C 1.765 179.349 177.584 0.001 0.000 1.177 90 A CA 0.936 52.979 52.037 0.010 0.000 0.804 90 A CB -0.200 18.814 19.000 0.024 0.000 0.823 90 A HN 0.222 nan 8.150 nan 0.000 0.482 91 G N -2.069 106.728 108.800 -0.005 0.000 2.136 91 G HA2 0.099 4.060 3.960 0.003 0.000 0.242 91 G HA3 0.099 4.060 3.960 0.003 0.000 0.242 91 G C 0.315 175.210 174.900 -0.009 0.000 0.989 91 G CA 0.359 45.454 45.100 -0.008 0.000 0.682 91 G HN 1.575 nan 8.290 nan 0.000 0.522 92 A N -0.533 122.281 122.820 -0.010 0.000 2.303 92 A HA 0.822 5.143 4.320 0.003 0.000 0.317 92 A C 0.308 177.892 177.584 -0.000 0.000 1.149 92 A CA -0.170 51.864 52.037 -0.004 0.000 0.822 92 A CB 1.606 20.603 19.000 -0.005 0.000 1.131 92 A HN 1.136 nan 8.150 nan 0.000 0.493 93 V N 3.575 123.517 119.914 0.046 0.000 2.432 93 V HA 0.317 4.439 4.120 0.003 0.000 0.275 93 V C -2.175 173.992 176.094 0.122 0.000 1.043 93 V CA -1.413 60.943 62.300 0.093 0.000 0.925 93 V CB 0.985 32.916 31.823 0.179 0.000 0.985 93 V HN 0.783 nan 8.190 nan 0.000 0.466 94 P HA 0.381 nan 4.420 nan 0.000 0.276 94 P C 0.029 177.052 177.300 -0.461 0.000 1.230 94 P CA 0.256 63.239 63.100 -0.196 0.000 0.776 94 P CB 1.097 32.673 31.700 -0.206 0.000 0.888 95 G N 1.514 109.785 108.800 -0.882 0.000 2.658 95 G HA2 0.652 4.614 3.960 0.003 0.000 0.292 95 G HA3 0.652 4.614 3.960 0.003 0.000 0.292 95 G C -1.806 172.594 174.900 -0.832 0.000 1.320 95 G CA -0.553 43.544 45.100 -1.670 0.000 0.933 95 G HN 0.482 nan 8.290 nan 0.000 0.476 96 I N 0.199 120.373 120.570 -0.660 0.000 2.500 96 I HA 0.408 4.580 4.170 0.003 0.000 0.286 96 I C -0.181 175.772 176.117 -0.274 0.000 1.063 96 I CA -1.388 59.622 61.300 -0.484 0.000 1.062 96 I CB 1.792 39.331 38.000 -0.767 0.000 1.223 96 I HN 0.335 nan 8.210 nan 0.000 0.435 97 K N 6.476 126.782 120.400 -0.157 0.000 2.416 97 K HA 0.220 4.542 4.320 0.003 0.000 0.283 97 K C 0.445 177.012 176.600 -0.056 0.000 1.037 97 K CA 0.330 56.594 56.287 -0.040 0.000 0.995 97 K CB 0.905 33.424 32.500 0.032 0.000 0.938 97 K HN 0.628 nan 8.250 nan 0.000 0.475 98 V N 0.217 120.150 119.914 0.031 0.000 3.604 98 V HA 0.074 4.196 4.120 0.003 0.000 0.277 98 V C 0.309 176.437 176.094 0.056 0.000 1.399 98 V CA 0.104 62.475 62.300 0.118 0.000 1.034 98 V CB -0.412 31.595 31.823 0.305 0.000 0.824 98 V HN 0.784 nan 8.190 nan 0.000 0.439 99 D N 1.391 121.672 120.400 -0.199 0.000 2.357 99 D HA 0.224 4.865 4.640 0.003 0.000 0.242 99 D C 0.964 177.083 176.300 -0.302 0.000 1.153 99 D CA 0.752 54.374 54.000 -0.631 0.000 0.918 99 D CB 1.133 41.114 40.800 -1.365 0.000 1.181 99 D HN 0.335 nan 8.370 nan 0.000 0.435 100 T N -1.715 112.666 114.554 -0.288 0.000 3.134 100 T HA 0.522 4.874 4.350 0.003 0.000 0.260 100 T C 0.809 175.427 174.700 -0.137 0.000 1.027 100 T CA -0.185 61.845 62.100 -0.116 0.000 0.913 100 T CB -0.657 68.183 68.868 -0.046 0.000 1.046 100 T HN 1.116 nan 8.240 nan 0.000 0.553 101 G N 0.497 109.155 108.800 -0.236 0.000 2.515 101 G HA2 0.402 4.363 3.960 0.003 0.000 0.686 101 G HA3 0.402 4.363 3.960 0.003 0.000 0.686 101 G C -0.596 174.189 174.900 -0.192 0.000 1.274 101 G CA -0.702 44.284 45.100 -0.191 0.000 0.874 101 G HN 0.909 nan 8.290 nan 0.000 0.631 102 A N 1.341 124.072 122.820 -0.148 0.000 2.269 102 A HA 0.732 5.054 4.320 0.003 0.000 0.302 102 A C 0.400 177.945 177.584 -0.064 0.000 1.266 102 A CA -0.182 51.790 52.037 -0.107 0.000 0.894 102 A CB 0.511 19.457 19.000 -0.091 0.000 1.147 102 A HN 0.641 nan 8.150 nan 0.000 0.537 103 K N 2.457 122.832 120.400 -0.042 0.000 2.221 103 K HA 0.547 4.869 4.320 0.003 0.000 0.243 103 K C -3.046 173.554 176.600 -0.000 0.000 0.968 103 K CA -2.371 53.905 56.287 -0.019 0.000 0.846 103 K CB 0.828 33.321 32.500 -0.012 0.000 1.141 103 K HN 0.277 nan 8.250 nan 0.000 0.434 104 P HA 0.002 nan 4.420 nan 0.000 0.266 104 P C -0.507 176.820 177.300 0.045 0.000 1.195 104 P CA -0.385 62.732 63.100 0.028 0.000 0.768 104 P CB 0.309 32.026 31.700 0.029 0.000 0.838 105 L N 3.536 124.801 121.223 0.069 0.000 2.265 105 L HA 0.529 4.870 4.340 0.003 0.000 0.288 105 L C -0.031 176.936 176.870 0.162 0.000 1.058 105 L CA -0.906 53.994 54.840 0.099 0.000 0.809 105 L CB 0.077 42.180 42.059 0.072 0.000 1.179 105 L HN 0.416 nan 8.230 nan 0.000 0.429 106 A N 5.049 127.956 122.820 0.144 0.000 2.548 106 A HA 0.454 4.775 4.320 0.003 0.000 0.247 106 A C 1.344 179.045 177.584 0.195 0.000 1.067 106 A CA 0.527 52.642 52.037 0.131 0.000 0.757 106 A CB -0.563 18.495 19.000 0.097 0.000 0.996 106 A HN 2.219 nan 8.150 nan 0.000 0.504 107 A N 1.761 124.629 122.820 0.080 0.000 3.383 107 A HA -0.189 4.133 4.320 0.003 0.000 0.264 107 A C 0.153 177.565 177.584 -0.285 0.000 1.154 107 A CA 1.541 53.529 52.037 -0.080 0.000 1.179 107 A CB -2.461 16.469 19.000 -0.116 0.000 1.133 107 A HN 1.303 nan 8.150 nan 0.000 0.933 108 F N 0.754 120.709 119.950 0.009 0.000 2.449 108 F HA 0.417 4.945 4.527 0.002 0.000 0.344 108 F C -2.213 173.590 175.800 0.007 0.000 1.180 108 F CA -2.090 55.915 58.000 0.009 0.000 1.209 108 F CB 1.332 40.338 39.000 0.010 0.000 1.440 108 F HN -0.045 nan 8.300 nan 0.000 0.526 109 P HA 0.006 nan 4.420 nan 0.000 0.266 109 P C -0.118 177.226 177.300 0.074 0.000 1.195 109 P CA 0.473 63.611 63.100 0.063 0.000 0.768 109 P CB 0.733 32.446 31.700 0.022 0.000 0.838 110 Q N -1.928 117.906 119.800 0.057 0.000 2.374 110 Q HA -0.209 4.133 4.340 0.003 0.000 0.218 110 Q C -0.323 175.707 176.000 0.050 0.000 0.691 110 Q CA 1.470 57.301 55.803 0.045 0.000 1.340 110 Q CB -2.316 26.445 28.738 0.038 0.000 1.498 110 Q HN 0.677 nan 8.270 nan 0.000 0.739 111 E N 0.418 120.662 120.200 0.073 0.000 2.263 111 E HA 0.671 5.023 4.350 0.003 0.000 0.264 111 E C 0.080 176.703 176.600 0.039 0.000 0.923 111 E CA -0.173 56.260 56.400 0.055 0.000 0.802 111 E CB 1.655 31.399 29.700 0.074 0.000 1.228 111 E HN 0.230 nan 8.360 nan 0.000 0.417 112 T N -1.347 113.211 114.554 0.007 0.000 2.930 112 T HA 0.718 5.070 4.350 0.003 0.000 0.290 112 T C -0.732 173.960 174.700 -0.014 0.000 1.052 112 T CA -0.776 61.323 62.100 -0.002 0.000 1.017 112 T CB 1.296 70.156 68.868 -0.014 0.000 1.137 112 T HN 0.310 nan 8.240 nan 0.000 0.511 113 I N 0.903 121.470 120.570 -0.004 0.000 2.569 113 I HA 0.498 4.670 4.170 0.003 0.000 0.290 113 I C -0.437 175.689 176.117 0.016 0.000 1.088 113 I CA -0.202 61.107 61.300 0.014 0.000 1.047 113 I CB 2.315 40.327 38.000 0.019 0.000 1.237 113 I HN 0.891 nan 8.210 nan 0.000 0.421 114 T N 6.401 120.983 114.554 0.046 0.000 2.856 114 T HA 0.415 4.766 4.350 0.003 0.000 0.292 114 T C -0.196 174.532 174.700 0.047 0.000 0.980 114 T CA -0.411 61.652 62.100 -0.061 0.000 1.091 114 T CB 0.649 69.375 68.868 -0.236 0.000 0.936 114 T HN 0.539 nan 8.240 nan 0.000 0.503 115 E N 0.353 120.486 120.200 -0.110 0.000 2.243 115 E HA 0.616 4.968 4.350 0.003 0.000 0.260 115 E C 0.763 177.320 176.600 -0.071 0.000 0.985 115 E CA -0.820 55.594 56.400 0.023 0.000 0.858 115 E CB 1.638 31.342 29.700 0.007 0.000 1.210 115 E HN 0.852 nan 8.360 nan 0.000 0.411 116 G N 0.159 109.065 108.800 0.175 0.000 2.370 116 G HA2 -0.173 3.789 3.960 0.003 0.000 0.174 116 G HA3 -0.173 3.789 3.960 0.003 0.000 0.174 116 G C 0.687 175.837 174.900 0.417 0.000 1.002 116 G CA -0.322 44.911 45.100 0.221 0.000 0.730 116 G HN 0.404 nan 8.290 nan 0.000 0.497 117 L N 0.781 122.245 121.223 0.403 0.000 2.291 117 L HA 0.173 4.514 4.340 0.003 0.000 0.214 117 L C 0.463 177.420 176.870 0.146 0.000 1.120 117 L CA 0.499 55.482 54.840 0.238 0.000 0.799 117 L CB -0.239 41.900 42.059 0.134 0.000 0.925 117 L HN 0.079 nan 8.230 nan 0.000 0.446 118 D N 0.840 121.316 120.400 0.126 0.000 2.383 118 D HA 0.258 4.899 4.640 0.003 0.000 0.252 118 D C 1.162 177.503 176.300 0.068 0.000 1.166 118 D CA 0.995 55.042 54.000 0.078 0.000 0.879 118 D CB 1.212 42.049 40.800 0.062 0.000 1.164 118 D HN 0.244 nan 8.370 nan 0.000 0.462 119 G N 1.953 110.780 108.800 0.046 0.000 2.155 119 G HA2 -0.327 3.635 3.960 0.003 0.000 0.257 119 G HA3 -0.327 3.635 3.960 0.003 0.000 0.257 119 G C 0.941 175.864 174.900 0.038 0.000 0.983 119 G CA 0.495 45.612 45.100 0.028 0.000 0.676 119 G HN 0.500 nan 8.290 nan 0.000 0.528 120 L N 0.699 121.964 121.223 0.070 0.000 2.156 120 L HA 0.235 4.577 4.340 0.003 0.000 0.208 120 L C 2.659 179.570 176.870 0.068 0.000 1.095 120 L CA 2.676 57.580 54.840 0.106 0.000 0.770 120 L CB -0.546 41.611 42.059 0.163 0.000 0.914 120 L HN 0.440 nan 8.230 nan 0.000 0.439 121 R N -0.443 120.075 120.500 0.031 0.000 2.096 121 R HA -0.229 4.112 4.340 0.003 0.000 0.240 121 R C 1.964 178.261 176.300 -0.006 0.000 1.139 121 R CA 2.075 58.178 56.100 0.005 0.000 0.952 121 R CB -0.123 30.170 30.300 -0.013 0.000 0.854 121 R HN 0.382 nan 8.270 nan 0.000 0.436 122 E N -0.067 120.123 120.200 -0.017 0.000 2.107 122 E HA -0.084 4.268 4.350 0.003 0.000 0.191 122 E C 2.134 178.683 176.600 -0.086 0.000 0.982 122 E CA 1.164 57.538 56.400 -0.044 0.000 0.809 122 E CB -0.037 29.637 29.700 -0.043 0.000 0.756 122 E HN 0.340 nan 8.360 nan 0.000 0.459 123 R N 0.155 120.601 120.500 -0.091 0.000 2.081 123 R HA -0.056 4.286 4.340 0.003 0.000 0.235 123 R C 2.332 178.511 176.300 -0.202 0.000 1.131 123 R CA 1.023 56.979 56.100 -0.240 0.000 0.960 123 R CB -0.434 29.800 30.300 -0.110 0.000 0.856 123 R HN 0.181 nan 8.270 nan 0.000 0.436 124 L N 0.888 122.145 121.223 0.056 0.000 2.046 124 L HA -0.211 4.131 4.340 0.003 0.000 0.208 124 L C 3.109 180.052 176.870 0.121 0.000 1.077 124 L CA 1.947 56.895 54.840 0.179 0.000 0.747 124 L CB -0.758 41.381 42.059 0.134 0.000 0.896 124 L HN 0.270 nan 8.230 nan 0.000 0.432 125 K N -0.053 120.365 120.400 0.029 0.000 2.063 125 K HA -0.280 4.041 4.320 0.003 0.000 0.208 125 K C 1.685 178.312 176.600 0.044 0.000 1.048 125 K CA 2.126 58.428 56.287 0.025 0.000 0.928 125 K CB -1.153 31.333 32.500 -0.023 0.000 0.713 125 K HN 0.426 nan 8.250 nan 0.000 0.442 126 D N -1.024 119.343 120.400 -0.055 0.000 2.097 126 D HA -0.140 4.501 4.640 0.003 0.000 0.195 126 D C 1.780 178.065 176.300 -0.026 0.000 0.989 126 D CA 1.279 55.218 54.000 -0.102 0.000 0.827 126 D CB -0.174 40.471 40.800 -0.257 0.000 0.966 126 D HN 0.537 nan 8.370 nan 0.000 0.456 127 Y N -0.613 119.702 120.300 0.025 0.000 2.181 127 Y HA -0.148 4.403 4.550 0.003 0.000 0.288 127 Y C 2.247 178.154 175.900 0.011 0.000 1.146 127 Y CA 1.053 59.153 58.100 -0.001 0.000 1.164 127 Y CB -1.236 37.219 38.460 -0.009 0.000 0.982 127 Y HN 0.153 nan 8.280 nan 0.000 0.515 128 Y N 0.734 121.103 120.300 0.115 0.000 2.128 128 Y HA -0.292 4.260 4.550 0.003 0.000 0.284 128 Y C 2.483 178.399 175.900 0.027 0.000 1.154 128 Y CA 2.367 60.497 58.100 0.050 0.000 1.149 128 Y CB -0.580 37.898 38.460 0.031 0.000 0.976 128 Y HN 0.065 nan 8.280 nan 0.000 0.505 129 T N 0.946 115.619 114.554 0.199 0.000 2.759 129 T HA -0.206 4.145 4.350 0.003 0.000 0.269 129 T C 1.782 176.489 174.700 0.011 0.000 1.042 129 T CA 1.751 63.910 62.100 0.098 0.000 1.140 129 T CB -0.460 68.453 68.868 0.075 0.000 0.864 129 T HN 0.320 nan 8.240 nan 0.000 0.455 130 L N 0.069 121.300 121.223 0.014 0.000 2.554 130 L HA 0.240 4.581 4.340 0.003 0.000 0.226 130 L C 1.986 178.822 176.870 -0.056 0.000 1.137 130 L CA 0.546 55.383 54.840 -0.005 0.000 0.863 130 L CB -0.250 41.833 42.059 0.040 0.000 0.985 130 L HN 0.544 nan 8.230 nan 0.000 0.451 131 G N -0.517 108.209 108.800 -0.124 0.000 2.192 131 G HA2 -0.181 3.780 3.960 0.003 0.000 0.193 131 G HA3 -0.181 3.780 3.960 0.003 0.000 0.193 131 G C 0.333 175.100 174.900 -0.222 0.000 0.999 131 G CA -0.199 44.786 45.100 -0.192 0.000 0.659 131 G HN 0.401 nan 8.290 nan 0.000 0.503 132 A N 0.329 123.032 122.820 -0.196 0.000 2.450 132 A HA 0.695 5.017 4.320 0.003 0.000 0.255 132 A C 1.229 178.688 177.584 -0.209 0.000 1.096 132 A CA 0.290 52.191 52.037 -0.226 0.000 0.778 132 A CB 0.290 19.159 19.000 -0.217 0.000 1.031 132 A HN 0.269 nan 8.150 nan 0.000 0.494 133 R N 1.089 121.501 120.500 -0.146 0.000 2.535 133 R HA 0.229 4.570 4.340 0.003 0.000 0.323 133 R C -0.910 175.511 176.300 0.201 0.000 0.979 133 R CA 0.284 56.394 56.100 0.017 0.000 1.120 133 R CB -0.184 30.136 30.300 0.033 0.000 1.306 133 R HN 0.788 nan 8.270 nan 0.000 0.540 134 F N -2.148 117.800 119.950 -0.004 0.000 2.686 134 F HA 0.853 5.381 4.527 0.003 0.000 0.311 134 F C -1.349 174.468 175.800 0.028 0.000 1.128 134 F CA -1.649 56.362 58.000 0.019 0.000 0.946 134 F CB 1.046 40.052 39.000 0.009 0.000 1.336 134 F HN -0.143 nan 8.300 nan 0.000 0.457 135 A N 1.518 124.476 122.820 0.230 0.000 2.486 135 A HA 0.875 5.197 4.320 0.003 0.000 0.289 135 A C -1.589 176.225 177.584 0.383 0.000 1.176 135 A CA -0.959 51.187 52.037 0.182 0.000 0.757 135 A CB 2.212 21.363 19.000 0.252 0.000 1.337 135 A HN 0.896 nan 8.150 nan 0.000 0.423 136 K N 0.304 120.897 120.400 0.320 0.000 2.523 136 K HA 0.398 4.720 4.320 0.003 0.000 0.257 136 K C -2.324 174.309 176.600 0.054 0.000 0.932 136 K CA -0.424 56.019 56.287 0.259 0.000 0.812 136 K CB 2.017 34.626 32.500 0.182 0.000 1.326 136 K HN 0.776 nan 8.250 nan 0.000 0.433 137 W N 5.253 126.308 121.300 -0.409 0.000 2.957 137 W HA 0.403 5.065 4.660 0.003 0.000 0.336 137 W C -1.618 174.715 176.519 -0.309 0.000 1.087 137 W CA -0.587 56.401 57.345 -0.595 0.000 1.235 137 W CB 1.556 30.137 29.460 -1.465 0.000 1.399 137 W HN 0.658 nan 8.180 nan 0.000 0.480 138 R N 4.175 124.499 120.500 -0.294 0.000 2.387 138 R HA 0.680 5.021 4.340 0.003 0.000 0.314 138 R C -0.962 175.254 176.300 -0.141 0.000 0.958 138 R CA -0.262 55.756 56.100 -0.137 0.000 0.846 138 R CB 1.364 31.581 30.300 -0.140 0.000 1.147 138 R HN 0.439 nan 8.270 nan 0.000 0.447 139 A N 4.354 127.190 122.820 0.026 0.000 2.276 139 A HA 0.455 4.777 4.320 0.003 0.000 0.316 139 A C -0.762 176.820 177.584 -0.003 0.000 1.229 139 A CA -0.633 51.429 52.037 0.042 0.000 0.851 139 A CB 1.433 20.493 19.000 0.101 0.000 1.165 139 A HN 0.500 nan 8.150 nan 0.000 0.513 140 V N 4.799 124.701 119.914 -0.021 0.000 2.350 140 V HA 0.273 4.394 4.120 0.003 0.000 0.276 140 V C -0.336 175.747 176.094 -0.017 0.000 1.028 140 V CA -0.360 61.927 62.300 -0.022 0.000 0.860 140 V CB 0.971 32.773 31.823 -0.033 0.000 0.990 140 V HN 0.676 nan 8.190 nan 0.000 0.453 141 I N 4.706 125.266 120.570 -0.015 0.000 2.328 141 I HA 0.507 4.678 4.170 0.003 0.000 0.287 141 I C 0.715 176.817 176.117 -0.025 0.000 1.012 141 I CA -0.270 61.017 61.300 -0.022 0.000 1.195 141 I CB 1.256 39.241 38.000 -0.024 0.000 1.350 141 I HN 0.647 nan 8.210 nan 0.000 0.464 142 A N 7.582 130.390 122.820 -0.020 0.000 2.386 142 A HA 0.661 4.983 4.320 0.003 0.000 0.248 142 A C -0.281 177.276 177.584 -0.045 0.000 1.082 142 A CA -0.141 51.884 52.037 -0.019 0.000 0.789 142 A CB 0.863 19.863 19.000 0.001 0.000 1.025 142 A HN 0.773 nan 8.150 nan 0.000 0.490 143 I N 0.920 121.450 120.570 -0.067 0.000 2.692 143 I HA 0.467 4.638 4.170 0.003 0.000 0.293 143 I C -1.601 174.461 176.117 -0.091 0.000 1.200 143 I CA -0.514 60.704 61.300 -0.136 0.000 1.036 143 I CB 2.028 39.828 38.000 -0.333 0.000 1.258 143 I HN 0.969 nan 8.210 nan 0.000 0.421 144 D N 5.449 125.816 120.400 -0.055 0.000 2.837 144 D HA 0.451 5.092 4.640 0.003 0.000 0.294 144 D C 0.512 176.824 176.300 0.020 0.000 1.158 144 D CA 0.045 54.051 54.000 0.010 0.000 1.073 144 D CB 1.042 41.861 40.800 0.032 0.000 1.419 144 D HN 0.438 nan 8.370 nan 0.000 0.584 145 A N -1.484 121.367 122.820 0.051 0.000 1.969 145 A HA 0.223 4.544 4.320 0.003 0.000 0.218 145 A C 2.026 179.632 177.584 0.037 0.000 1.169 145 A CA 3.499 55.569 52.037 0.055 0.000 0.635 145 A CB -0.938 18.094 19.000 0.055 0.000 0.810 145 A HN 0.793 nan 8.150 nan 0.000 0.445 146 Q N -2.955 116.862 119.800 0.028 0.000 2.451 146 Q HA 0.074 4.415 4.340 0.003 0.000 0.216 146 Q C 1.975 177.990 176.000 0.025 0.000 0.746 146 Q CA 1.284 57.102 55.803 0.026 0.000 0.940 146 Q CB -0.630 28.124 28.738 0.026 0.000 1.311 146 Q HN 0.878 nan 8.270 nan 0.000 0.481 147 T N -0.983 113.586 114.554 0.025 0.000 2.894 147 T HA 0.392 4.744 4.350 0.003 0.000 0.258 147 T C 0.903 175.625 174.700 0.036 0.000 1.043 147 T CA 0.692 62.810 62.100 0.030 0.000 1.141 147 T CB -0.150 68.735 68.868 0.028 0.000 0.873 147 T HN 0.341 nan 8.240 nan 0.000 0.449 148 L N 2.963 124.201 121.223 0.025 0.000 2.325 148 L HA 0.545 4.886 4.340 0.003 0.000 0.278 148 L C -2.472 174.394 176.870 -0.007 0.000 1.023 148 L CA -2.807 52.046 54.840 0.021 0.000 0.811 148 L CB 1.917 43.987 42.059 0.018 0.000 1.249 148 L HN 0.041 nan 8.230 nan 0.000 0.431 149 P HA 0.197 nan 4.420 nan 0.000 0.281 149 P C -0.715 176.605 177.300 0.033 0.000 1.264 149 P CA -0.438 62.668 63.100 0.009 0.000 0.824 149 P CB 1.176 32.867 31.700 -0.014 0.000 1.092 150 T N -0.748 113.844 114.554 0.062 0.000 2.899 150 T HA 0.267 4.619 4.350 0.003 0.000 0.284 150 T C 1.461 176.183 174.700 0.036 0.000 1.004 150 T CA -0.716 61.443 62.100 0.098 0.000 1.043 150 T CB 0.647 69.667 68.868 0.255 0.000 1.013 150 T HN 0.174 nan 8.240 nan 0.000 0.518 151 R N 1.638 122.171 120.500 0.054 0.000 2.081 151 R HA -0.012 4.330 4.340 0.003 0.000 0.235 151 R C 2.661 178.946 176.300 -0.026 0.000 1.131 151 R CA 1.657 57.772 56.100 0.025 0.000 0.960 151 R CB -1.710 28.620 30.300 0.049 0.000 0.856 151 R HN 0.933 nan 8.270 nan 0.000 0.436 152 G N 1.045 109.831 108.800 -0.023 0.000 2.529 152 G HA2 -0.306 3.656 3.960 0.003 0.000 0.219 152 G HA3 -0.306 3.656 3.960 0.003 0.000 0.219 152 G C 1.622 176.233 174.900 -0.481 0.000 1.177 152 G CA 1.499 46.456 45.100 -0.238 0.000 0.773 152 G HN 0.458 nan 8.290 nan 0.000 0.573 153 A N 0.473 122.970 122.820 -0.537 0.000 1.933 153 A HA 0.062 4.384 4.320 0.003 0.000 0.218 153 A C 2.441 179.910 177.584 -0.193 0.000 1.175 153 A CA 1.381 53.181 52.037 -0.395 0.000 0.628 153 A CB -0.330 18.524 19.000 -0.243 0.000 0.814 153 A HN 0.411 nan 8.150 nan 0.000 0.444 154 I N -0.381 120.114 120.570 -0.124 0.000 2.179 154 I HA -0.222 3.950 4.170 0.003 0.000 0.242 154 I C 2.698 178.776 176.117 -0.064 0.000 1.088 154 I CA 1.505 62.765 61.300 -0.067 0.000 1.357 154 I CB -0.296 37.686 38.000 -0.031 0.000 1.051 154 I HN 0.226 nan 8.210 nan 0.000 0.409 155 S N 0.071 115.728 115.700 -0.072 0.000 2.368 155 S HA -0.204 4.268 4.470 0.003 0.000 0.224 155 S C 1.958 176.519 174.600 -0.064 0.000 1.029 155 S CA 1.192 59.360 58.200 -0.054 0.000 0.988 155 S CB -0.274 62.903 63.200 -0.038 0.000 0.838 155 S HN 0.450 nan 8.310 nan 0.000 0.462 156 Q N 0.996 120.737 119.800 -0.099 0.000 2.084 156 Q HA -0.054 4.288 4.340 0.003 0.000 0.202 156 Q C 1.939 177.913 176.000 -0.043 0.000 0.978 156 Q CA 0.931 56.685 55.803 -0.081 0.000 0.844 156 Q CB -0.254 28.406 28.738 -0.129 0.000 0.898 156 Q HN 0.505 nan 8.270 nan 0.000 0.426 157 N N 0.460 119.135 118.700 -0.042 0.000 2.142 157 N HA -0.111 4.630 4.740 0.003 0.000 0.186 157 N C 1.747 177.255 175.510 -0.004 0.000 1.023 157 N CA 1.203 54.260 53.050 0.013 0.000 0.852 157 N CB -0.076 38.419 38.487 0.013 0.000 0.998 157 N HN 0.188 nan 8.380 nan 0.000 0.424 158 A N 1.272 124.068 122.820 -0.040 0.000 1.933 158 A HA -0.166 4.155 4.320 0.003 0.000 0.218 158 A C 2.175 179.710 177.584 -0.081 0.000 1.175 158 A CA 1.223 53.219 52.037 -0.068 0.000 0.628 158 A CB -0.488 18.471 19.000 -0.068 0.000 0.814 158 A HN 0.319 nan 8.150 nan 0.000 0.444 159 Q N -0.692 119.070 119.800 -0.063 0.000 2.079 159 Q HA -0.039 4.302 4.340 0.003 0.000 0.200 159 Q C 2.393 178.332 176.000 -0.101 0.000 0.974 159 Q CA 1.461 57.225 55.803 -0.066 0.000 0.840 159 Q CB -0.360 28.352 28.738 -0.043 0.000 0.898 159 Q HN 0.682 nan 8.270 nan 0.000 0.430 160 A N 0.472 123.235 122.820 -0.095 0.000 1.930 160 A HA -0.128 4.193 4.320 0.003 0.000 0.217 160 A C 2.025 179.334 177.584 -0.458 0.000 1.175 160 A CA 0.865 52.799 52.037 -0.172 0.000 0.627 160 A CB -0.600 18.418 19.000 0.030 0.000 0.815 160 A HN 0.303 nan 8.150 nan 0.000 0.443 161 L N -0.678 120.322 121.223 -0.371 0.000 2.042 161 L HA -0.248 4.094 4.340 0.003 0.000 0.210 161 L C 3.093 179.828 176.870 -0.224 0.000 1.076 161 L CA 1.237 55.824 54.840 -0.422 0.000 0.749 161 L CB -0.411 41.536 42.059 -0.187 0.000 0.893 161 L HN 0.452 nan 8.230 nan 0.000 0.432 162 A N -0.558 122.155 122.820 -0.179 0.000 1.933 162 A HA -0.179 4.143 4.320 0.003 0.000 0.218 162 A C 2.364 179.852 177.584 -0.160 0.000 1.175 162 A CA 1.220 53.176 52.037 -0.135 0.000 0.628 162 A CB -0.402 18.540 19.000 -0.095 0.000 0.814 162 A HN 0.274 nan 8.150 nan 0.000 0.444 163 R N -1.598 118.792 120.500 -0.184 0.000 2.081 163 R HA -0.155 4.187 4.340 0.003 0.000 0.235 163 R C 2.160 178.337 176.300 -0.205 0.000 1.131 163 R CA 1.758 57.755 56.100 -0.173 0.000 0.960 163 R CB -0.821 29.386 30.300 -0.156 0.000 0.856 163 R HN 0.808 nan 8.270 nan 0.000 0.436 164 Y N 1.023 121.043 120.300 -0.466 0.000 2.145 164 Y HA -0.144 4.407 4.550 0.002 0.000 0.286 164 Y C 2.238 177.998 175.900 -0.234 0.000 1.145 164 Y CA 1.348 59.174 58.100 -0.456 0.000 1.148 164 Y CB -0.458 37.443 38.460 -0.931 0.000 0.981 164 Y HN 0.012 nan 8.280 nan 0.000 0.507 165 A N 1.249 123.729 122.820 -0.566 0.000 1.902 165 A HA -0.096 4.226 4.320 0.003 0.000 0.217 165 A C 2.453 179.828 177.584 -0.349 0.000 1.181 165 A CA 2.035 53.737 52.037 -0.558 0.000 0.623 165 A CB -1.565 17.298 19.000 -0.228 0.000 0.818 165 A HN 0.714 nan 8.150 nan 0.000 0.443 166 A N -0.401 122.275 122.820 -0.240 0.000 1.902 166 A HA -0.019 4.303 4.320 0.003 0.000 0.217 166 A C 2.178 179.662 177.584 -0.166 0.000 1.181 166 A CA 1.457 53.390 52.037 -0.173 0.000 0.623 166 A CB -0.592 18.324 19.000 -0.140 0.000 0.818 166 A HN 0.461 nan 8.150 nan 0.000 0.443 167 L N -0.807 120.310 121.223 -0.177 0.000 2.012 167 L HA -0.277 4.064 4.340 0.003 0.000 0.210 167 L C 2.796 179.586 176.870 -0.134 0.000 1.073 167 L CA 1.538 56.299 54.840 -0.131 0.000 0.748 167 L CB -0.660 41.343 42.059 -0.094 0.000 0.891 167 L HN 0.506 nan 8.230 nan 0.000 0.431 168 C N -0.566 118.603 119.300 -0.218 0.000 2.413 168 C HA -0.216 4.245 4.460 0.003 0.000 0.277 168 C C 2.850 177.777 174.990 -0.105 0.000 1.228 168 C CA 0.880 59.795 59.018 -0.172 0.000 1.731 168 C CB -0.936 26.612 27.740 -0.320 0.000 2.042 168 C HN 0.539 nan 8.230 nan 0.000 0.468 169 Q N 0.087 119.810 119.800 -0.128 0.000 2.124 169 Q HA -0.237 4.105 4.340 0.003 0.000 0.202 169 Q C 2.169 178.121 176.000 -0.081 0.000 0.977 169 Q CA 1.448 57.201 55.803 -0.084 0.000 0.850 169 Q CB -0.345 28.340 28.738 -0.088 0.000 0.901 169 Q HN 0.739 nan 8.270 nan 0.000 0.429 170 E N 0.273 120.417 120.200 -0.094 0.000 2.204 170 E HA -0.139 4.213 4.350 0.003 0.000 0.194 170 E C 1.286 177.825 176.600 -0.103 0.000 0.989 170 E CA 0.883 57.228 56.400 -0.092 0.000 0.824 170 E CB 0.073 29.720 29.700 -0.088 0.000 0.756 170 E HN 0.313 nan 8.360 nan 0.000 0.477 171 A N -0.337 122.425 122.820 -0.095 0.000 2.275 171 A HA 0.322 4.644 4.320 0.003 0.000 0.212 171 A C 1.534 178.999 177.584 -0.197 0.000 1.201 171 A CA 0.768 52.729 52.037 -0.126 0.000 0.843 171 A CB 0.045 19.016 19.000 -0.048 0.000 0.873 171 A HN 0.408 nan 8.150 nan 0.000 0.492 172 G N -1.579 107.154 108.800 -0.113 0.000 2.157 172 G HA2 -0.173 3.788 3.960 0.003 0.000 0.248 172 G HA3 -0.173 3.788 3.960 0.003 0.000 0.248 172 G C -0.176 174.822 174.900 0.164 0.000 0.979 172 G CA 0.287 45.364 45.100 -0.038 0.000 0.650 172 G HN 0.379 nan 8.290 nan 0.000 0.529 173 L N 0.771 122.072 121.223 0.130 0.000 2.309 173 L HA 0.641 4.983 4.340 0.003 0.000 0.282 173 L C 0.774 177.703 176.870 0.098 0.000 1.036 173 L CA -0.930 54.005 54.840 0.159 0.000 0.806 173 L CB 2.024 44.173 42.059 0.150 0.000 1.220 173 L HN -0.048 nan 8.230 nan 0.000 0.429 174 V N 5.382 125.381 119.914 0.142 0.000 2.470 174 V HA 0.205 4.327 4.120 0.003 0.000 0.276 174 V C -1.896 174.279 176.094 0.135 0.000 1.040 174 V CA -1.215 61.149 62.300 0.107 0.000 1.008 174 V CB 0.741 32.623 31.823 0.097 0.000 0.990 174 V HN 0.603 nan 8.190 nan 0.000 0.477 175 P HA 0.299 nan 4.420 nan 0.000 0.282 175 P C -0.428 176.986 177.300 0.189 0.000 1.262 175 P CA -0.193 62.965 63.100 0.096 0.000 0.773 175 P CB 0.845 32.437 31.700 -0.180 0.000 0.879 176 I N 3.679 124.425 120.570 0.293 0.000 2.396 176 I HA 0.107 4.279 4.170 0.003 0.000 0.289 176 I C 0.430 176.698 176.117 0.252 0.000 1.056 176 I CA -0.528 60.893 61.300 0.202 0.000 1.365 176 I CB 0.887 38.994 38.000 0.178 0.000 1.407 176 I HN 0.027 nan 8.210 nan 0.000 0.509 177 V N 6.928 126.928 119.914 0.144 0.000 2.333 177 V HA 0.185 4.306 4.120 0.003 0.000 0.274 177 V C 0.264 176.378 176.094 0.033 0.000 1.028 177 V CA -0.439 61.925 62.300 0.107 0.000 0.851 177 V CB 1.159 32.980 31.823 -0.004 0.000 1.000 177 V HN 0.707 nan 8.190 nan 0.000 0.456 178 E N 7.962 128.194 120.200 0.054 0.000 2.173 178 E HA 0.368 4.720 4.350 0.003 0.000 0.249 178 E C -2.655 173.964 176.600 0.032 0.000 0.923 178 E CA -1.931 54.490 56.400 0.035 0.000 0.754 178 E CB 1.688 31.413 29.700 0.042 0.000 1.177 178 E HN 0.438 nan 8.360 nan 0.000 0.430 179 P HA 0.215 nan 4.420 nan 0.000 0.285 179 P C -1.059 176.247 177.300 0.010 0.000 1.448 179 P CA -0.367 62.736 63.100 0.004 0.000 0.953 179 P CB 0.685 32.371 31.700 -0.024 0.000 1.175 180 E N 3.387 123.596 120.200 0.014 0.000 2.046 180 E HA 0.245 4.597 4.350 0.003 0.000 0.279 180 E C -0.638 175.968 176.600 0.010 0.000 0.989 180 E CA -0.758 55.655 56.400 0.021 0.000 0.798 180 E CB 0.736 30.449 29.700 0.022 0.000 1.086 180 E HN 0.123 nan 8.360 nan 0.000 0.399 181 V N 6.635 126.555 119.914 0.011 0.000 2.439 181 V HA 0.060 4.181 4.120 0.003 0.000 0.271 181 V C 0.540 176.642 176.094 0.014 0.000 1.040 181 V CA -0.166 62.130 62.300 -0.006 0.000 1.002 181 V CB 0.479 32.291 31.823 -0.019 0.000 1.000 181 V HN 0.679 nan 8.190 nan 0.000 0.477 182 L N 6.614 127.841 121.223 0.006 0.000 2.360 182 L HA 0.232 4.574 4.340 0.003 0.000 0.276 182 L C 1.407 178.342 176.870 0.108 0.000 1.121 182 L CA 0.053 54.917 54.840 0.041 0.000 0.845 182 L CB 0.988 43.065 42.059 0.029 0.000 1.143 182 L HN 0.827 nan 8.230 nan 0.000 0.452 183 M N 1.557 121.231 119.600 0.124 0.000 2.476 183 M HA 0.036 4.518 4.480 0.003 0.000 0.262 183 M C 0.283 176.653 176.300 0.117 0.000 1.111 183 M CA 0.955 56.359 55.300 0.174 0.000 1.127 183 M CB 0.193 32.847 32.600 0.091 0.000 1.376 183 M HN 0.571 nan 8.290 nan 0.000 0.465 184 D N 0.675 121.121 120.400 0.076 0.000 2.696 184 D HA 0.307 4.948 4.640 0.003 0.000 0.269 184 D C 0.538 176.863 176.300 0.041 0.000 1.319 184 D CA -0.222 53.804 54.000 0.044 0.000 0.826 184 D CB -0.338 40.475 40.800 0.021 0.000 1.086 184 D HN 0.321 nan 8.370 nan 0.000 0.481 185 G N 1.091 109.926 108.800 0.059 0.000 2.535 185 G HA2 0.320 4.282 3.960 0.003 0.000 0.282 185 G HA3 0.320 4.282 3.960 0.003 0.000 0.282 185 G C -1.448 173.476 174.900 0.040 0.000 1.350 185 G CA -0.999 44.125 45.100 0.041 0.000 1.039 185 G HN -0.084 nan 8.290 nan 0.000 0.509 186 P HA 0.017 nan 4.420 nan 0.000 0.216 186 P C 0.682 178.005 177.300 0.037 0.000 1.150 186 P CA 0.914 64.030 63.100 0.027 0.000 0.837 186 P CB 0.251 31.964 31.700 0.021 0.000 0.786 187 S N 0.084 115.815 115.700 0.052 0.000 2.438 187 S HA 0.360 4.832 4.470 0.003 0.000 0.316 187 S C 0.492 175.172 174.600 0.133 0.000 1.084 187 S CA -0.632 57.613 58.200 0.075 0.000 1.107 187 S CB 0.455 63.697 63.200 0.069 0.000 0.981 187 S HN 0.168 nan 8.310 nan 0.000 0.466 188 R N 2.297 122.866 120.500 0.115 0.000 2.569 188 R HA 0.290 4.632 4.340 0.003 0.000 0.429 188 R C -0.249 176.027 176.300 -0.040 0.000 0.994 188 R CA -0.358 55.801 56.100 0.099 0.000 1.089 188 R CB -0.298 30.031 30.300 0.049 0.000 1.420 188 R HN 0.431 nan 8.270 nan 0.000 0.615 189 Q N 1.117 120.923 119.800 0.009 0.000 2.194 189 Q HA 0.091 4.433 4.340 0.003 0.000 0.214 189 Q C -0.049 175.922 176.000 -0.048 0.000 0.838 189 Q CA -0.374 55.401 55.803 -0.047 0.000 0.972 189 Q CB 0.533 29.271 28.738 0.001 0.000 1.131 189 Q HN 0.502 nan 8.270 nan 0.000 0.498 190 H N -0.495 118.583 119.070 0.014 0.000 2.771 190 H HA 0.189 4.747 4.556 0.003 0.000 0.364 190 H C 0.282 175.620 175.328 0.017 0.000 1.133 190 H CA 0.251 56.310 56.048 0.018 0.000 1.423 190 H CB 0.587 30.362 29.762 0.022 0.000 1.425 190 H HN -0.004 nan 8.280 nan 0.000 0.606 191 S N 1.666 117.433 115.700 0.111 0.000 2.645 191 S HA 0.103 4.575 4.470 0.003 0.000 0.266 191 S C 1.442 176.105 174.600 0.106 0.000 1.258 191 S CA -0.531 57.700 58.200 0.052 0.000 0.990 191 S CB 0.874 64.104 63.200 0.049 0.000 0.967 191 S HN 0.782 nan 8.310 nan 0.000 0.556 192 I N 0.460 121.065 120.570 0.059 0.000 2.493 192 I HA -0.128 4.043 4.170 0.003 0.000 0.254 192 I C 2.016 178.204 176.117 0.118 0.000 1.160 192 I CA 1.307 62.656 61.300 0.082 0.000 1.445 192 I CB -0.521 37.496 38.000 0.029 0.000 1.086 192 I HN 0.828 nan 8.210 nan 0.000 0.433 193 T N 0.623 115.225 114.554 0.079 0.000 2.737 193 T HA -0.204 4.147 4.350 0.003 0.000 0.265 193 T C 1.923 176.714 174.700 0.152 0.000 1.038 193 T CA 1.596 63.743 62.100 0.078 0.000 1.144 193 T CB -0.250 68.628 68.868 0.017 0.000 0.866 193 T HN 0.274 nan 8.240 nan 0.000 0.434 194 R N 0.909 121.490 120.500 0.136 0.000 2.091 194 R HA -0.051 4.291 4.340 0.003 0.000 0.238 194 R C 2.615 178.990 176.300 0.126 0.000 1.136 194 R CA 1.644 57.820 56.100 0.127 0.000 0.959 194 R CB -1.398 28.978 30.300 0.126 0.000 0.856 194 R HN 0.471 nan 8.270 nan 0.000 0.437 195 C N -0.233 119.173 119.300 0.178 0.000 2.425 195 C HA -0.056 4.405 4.460 0.003 0.000 0.277 195 C C 2.494 177.562 174.990 0.131 0.000 1.280 195 C CA 0.719 59.817 59.018 0.133 0.000 1.744 195 C CB -1.580 26.281 27.740 0.202 0.000 1.989 195 C HN 0.636 nan 8.230 nan 0.000 0.491 196 F N 1.924 121.899 119.950 0.042 0.000 2.095 196 F HA -0.115 4.413 4.527 0.002 0.000 0.298 196 F C 2.398 178.221 175.800 0.039 0.000 1.104 196 F CA 2.308 60.332 58.000 0.041 0.000 1.232 196 F CB -0.362 38.657 39.000 0.032 0.000 0.987 196 F HN 0.208 nan 8.300 nan 0.000 0.475 197 E N 0.135 120.484 120.200 0.249 0.000 2.072 197 E HA -0.139 4.213 4.350 0.003 0.000 0.191 197 E C 2.527 179.129 176.600 0.003 0.000 0.985 197 E CA 1.395 57.873 56.400 0.130 0.000 0.801 197 E CB -0.855 28.940 29.700 0.158 0.000 0.750 197 E HN 0.366 nan 8.360 nan 0.000 0.452 198 V N 1.405 121.321 119.914 0.003 0.000 2.307 198 V HA -0.209 3.912 4.120 0.003 0.000 0.245 198 V C 2.380 178.445 176.094 -0.048 0.000 1.045 198 V CA 2.110 64.395 62.300 -0.025 0.000 1.024 198 V CB -0.940 30.858 31.823 -0.042 0.000 0.651 198 V HN 0.265 nan 8.190 nan 0.000 0.449 199 T N -0.338 114.175 114.554 -0.067 0.000 2.759 199 T HA -0.280 4.071 4.350 0.003 0.000 0.269 199 T C 1.921 176.554 174.700 -0.111 0.000 1.042 199 T CA 1.941 63.994 62.100 -0.078 0.000 1.140 199 T CB -0.222 68.602 68.868 -0.074 0.000 0.864 199 T HN 0.453 nan 8.240 nan 0.000 0.455 200 K N 0.684 120.959 120.400 -0.207 0.000 2.009 200 K HA -0.097 4.224 4.320 0.003 0.000 0.210 200 K C 2.220 178.792 176.600 -0.047 0.000 1.049 200 K CA 1.220 57.387 56.287 -0.199 0.000 0.929 200 K CB -0.347 31.956 32.500 -0.328 0.000 0.714 200 K HN 0.135 nan 8.250 nan 0.000 0.440 201 V N 0.706 120.602 119.914 -0.030 0.000 2.343 201 V HA -0.227 3.895 4.120 0.003 0.000 0.247 201 V C 2.319 178.454 176.094 0.068 0.000 1.051 201 V CA 1.500 63.819 62.300 0.031 0.000 1.036 201 V CB -0.151 31.682 31.823 0.015 0.000 0.654 201 V HN 0.184 nan 8.190 nan 0.000 0.451 202 V N -0.173 119.754 119.914 0.022 0.000 2.261 202 V HA -0.266 3.856 4.120 0.003 0.000 0.246 202 V C 2.307 178.420 176.094 0.032 0.000 1.047 202 V CA 2.160 64.469 62.300 0.015 0.000 1.015 202 V CB -0.508 31.310 31.823 -0.008 0.000 0.642 202 V HN 0.438 nan 8.190 nan 0.000 0.446 203 L N -0.554 120.699 121.223 0.050 0.000 2.046 203 L HA -0.226 4.115 4.340 0.003 0.000 0.208 203 L C 2.587 179.576 176.870 0.198 0.000 1.077 203 L CA 2.143 57.055 54.840 0.120 0.000 0.747 203 L CB -0.907 41.220 42.059 0.113 0.000 0.896 203 L HN 0.505 nan 8.230 nan 0.000 0.432 204 H N 0.103 119.213 119.070 0.067 0.000 2.319 204 H HA -0.172 4.385 4.556 0.002 0.000 0.299 204 H C 2.166 177.541 175.328 0.079 0.000 1.092 204 H CA 2.391 58.480 56.048 0.069 0.000 1.302 204 H CB -0.117 29.657 29.762 0.019 0.000 1.373 204 H HN 0.115 nan 8.280 nan 0.000 0.497 205 T N -0.034 114.515 114.554 -0.009 0.000 2.777 205 T HA -0.123 4.229 4.350 0.003 0.000 0.266 205 T C 2.291 176.935 174.700 -0.092 0.000 1.040 205 T CA 1.255 63.312 62.100 -0.072 0.000 1.141 205 T CB -0.543 68.335 68.868 0.018 0.000 0.868 205 T HN 0.147 nan 8.240 nan 0.000 0.444 206 V N 0.862 120.722 119.914 -0.089 0.000 2.252 206 V HA -0.176 3.945 4.120 0.003 0.000 0.249 206 V C 2.125 178.061 176.094 -0.263 0.000 1.056 206 V CA 1.800 63.980 62.300 -0.200 0.000 1.022 206 V CB -0.716 30.937 31.823 -0.283 0.000 0.641 206 V HN 0.410 nan 8.190 nan 0.000 0.445 207 F N 0.164 120.058 119.950 -0.093 0.000 2.325 207 F HA -0.043 4.485 4.527 0.002 0.000 0.299 207 F C 2.323 178.145 175.800 0.038 0.000 1.090 207 F CA 1.656 59.617 58.000 -0.066 0.000 1.392 207 F CB -0.360 38.522 39.000 -0.197 0.000 1.053 207 F HN 0.059 nan 8.300 nan 0.000 0.521 208 K N 0.417 120.834 120.400 0.029 0.000 2.057 208 K HA -0.176 4.146 4.320 0.003 0.000 0.207 208 K C 1.939 178.611 176.600 0.121 0.000 1.049 208 K CA 1.582 57.873 56.287 0.008 0.000 0.931 208 K CB -0.012 32.372 32.500 -0.194 0.000 0.714 208 K HN 0.075 nan 8.250 nan 0.000 0.440 209 E N 0.876 121.101 120.200 0.041 0.000 2.072 209 E HA -0.146 4.206 4.350 0.003 0.000 0.190 209 E C 2.188 178.820 176.600 0.054 0.000 0.982 209 E CA 0.886 57.304 56.400 0.030 0.000 0.803 209 E CB -0.167 29.515 29.700 -0.030 0.000 0.755 209 E HN 0.372 nan 8.360 nan 0.000 0.453 210 L N 0.137 121.403 121.223 0.072 0.000 2.042 210 L HA -0.172 4.170 4.340 0.003 0.000 0.210 210 L C 2.506 179.492 176.870 0.193 0.000 1.076 210 L CA 1.164 56.078 54.840 0.123 0.000 0.749 210 L CB -0.525 41.638 42.059 0.174 0.000 0.893 210 L HN 0.047 nan 8.230 nan 0.000 0.432 211 F N 1.165 121.226 119.950 0.185 0.000 2.069 211 F HA -0.244 4.285 4.527 0.003 0.000 0.298 211 F C 2.457 178.244 175.800 -0.022 0.000 1.113 211 F CA 1.832 59.870 58.000 0.063 0.000 1.214 211 F CB -0.129 38.975 39.000 0.174 0.000 0.978 211 F HN 0.038 nan 8.300 nan 0.000 0.474 212 E N -0.093 120.183 120.200 0.127 0.000 2.204 212 E HA -0.130 4.221 4.350 0.003 0.000 0.195 212 E C 1.862 178.398 176.600 -0.107 0.000 0.990 212 E CA 0.793 57.192 56.400 -0.001 0.000 0.821 212 E CB -0.298 29.456 29.700 0.089 0.000 0.750 212 E HN 0.471 nan 8.360 nan 0.000 0.477 213 A N 0.605 123.371 122.820 -0.091 0.000 2.307 213 A HA 0.087 4.409 4.320 0.003 0.000 0.218 213 A C 0.319 177.810 177.584 -0.155 0.000 1.228 213 A CA -0.151 51.821 52.037 -0.109 0.000 0.857 213 A CB -0.207 18.741 19.000 -0.085 0.000 0.897 213 A HN 0.169 nan 8.150 nan 0.000 0.495 214 R N -1.684 118.676 120.500 -0.234 0.000 3.532 214 R HA -0.119 4.222 4.340 0.003 0.000 0.284 214 R C -0.683 175.482 176.300 -0.225 0.000 1.140 214 R CA 0.541 56.473 56.100 -0.279 0.000 0.768 214 R CB -2.662 27.501 30.300 -0.227 0.000 1.252 214 R HN 0.253 nan 8.270 nan 0.000 0.454 215 V N 1.607 121.406 119.914 -0.191 0.000 2.555 215 V HA 0.093 4.215 4.120 0.003 0.000 0.286 215 V C 0.825 176.818 176.094 -0.168 0.000 1.044 215 V CA -0.372 61.856 62.300 -0.120 0.000 1.026 215 V CB 1.208 33.024 31.823 -0.012 0.000 0.981 215 V HN 0.182 nan 8.190 nan 0.000 0.480 216 L N 5.927 127.091 121.223 -0.100 0.000 2.456 216 L HA 0.240 4.581 4.340 0.003 0.000 0.277 216 L C 0.719 177.656 176.870 0.112 0.000 1.124 216 L CA 0.566 55.363 54.840 -0.072 0.000 0.880 216 L CB 0.009 42.046 42.059 -0.037 0.000 1.192 216 L HN 0.515 nan 8.230 nan 0.000 0.463 217 F N 1.705 121.699 119.950 0.073 0.000 2.234 217 F HA -0.099 4.430 4.527 0.002 0.000 0.299 217 F C 1.943 177.796 175.800 0.088 0.000 1.087 217 F CA 0.953 59.026 58.000 0.121 0.000 1.340 217 F CB -0.643 38.444 39.000 0.145 0.000 1.031 217 F HN 0.603 nan 8.300 nan 0.000 0.500 218 E N -0.595 119.749 120.200 0.239 0.000 2.338 218 E HA -0.029 4.323 4.350 0.003 0.000 0.197 218 E C 1.974 178.634 176.600 0.100 0.000 1.007 218 E CA 0.980 57.465 56.400 0.142 0.000 0.849 218 E CB -0.464 29.290 29.700 0.090 0.000 0.774 218 E HN 0.274 nan 8.360 nan 0.000 0.506 219 G N 0.439 109.296 108.800 0.095 0.000 4.098 219 G HA2 0.438 4.400 3.960 0.003 0.000 0.300 219 G HA3 0.438 4.400 3.960 0.003 0.000 0.300 219 G C -0.104 174.833 174.900 0.062 0.000 1.187 219 G CA -0.354 44.782 45.100 0.060 0.000 0.964 219 G HN 0.108 nan 8.290 nan 0.000 0.559 220 M N -1.260 118.391 119.600 0.085 0.000 2.664 220 M HA 0.732 5.213 4.480 0.003 0.000 0.279 220 M C -1.912 174.415 176.300 0.046 0.000 1.275 220 M CA -1.107 54.236 55.300 0.071 0.000 0.829 220 M CB 2.143 34.806 32.600 0.105 0.000 1.727 220 M HN -0.267 nan 8.290 nan 0.000 0.459 221 I N 2.282 122.862 120.570 0.018 0.000 2.582 221 I HA 0.492 4.663 4.170 0.003 0.000 0.292 221 I C -1.354 174.743 176.117 -0.033 0.000 1.066 221 I CA -0.686 60.592 61.300 -0.036 0.000 1.053 221 I CB 1.951 39.892 38.000 -0.099 0.000 1.241 221 I HN 0.749 nan 8.210 nan 0.000 0.421 222 L N 6.516 127.691 121.223 -0.080 0.000 2.289 222 L HA 0.429 4.770 4.340 0.003 0.000 0.285 222 L C 0.017 176.791 176.870 -0.160 0.000 1.049 222 L CA 0.029 54.812 54.840 -0.094 0.000 0.804 222 L CB 0.688 42.698 42.059 -0.081 0.000 1.195 222 L HN 0.622 nan 8.230 nan 0.000 0.428 223 K N 7.228 127.569 120.400 -0.099 0.000 2.540 223 K HA 0.518 4.839 4.320 0.003 0.000 0.218 223 K C -2.816 173.765 176.600 -0.032 0.000 1.017 223 K CA -1.565 54.674 56.287 -0.080 0.000 1.029 223 K CB 1.061 33.557 32.500 -0.007 0.000 1.348 223 K HN 0.399 nan 8.250 nan 0.000 0.508 224 P HA 0.171 nan 4.420 nan 0.000 0.287 224 P C -1.043 176.359 177.300 0.170 0.000 1.290 224 P CA -0.701 62.418 63.100 0.033 0.000 0.889 224 P CB 0.901 32.597 31.700 -0.006 0.000 1.190 225 N N 1.278 120.067 118.700 0.147 0.000 2.415 225 N HA 0.062 4.803 4.740 0.003 0.000 0.248 225 N C 0.148 175.790 175.510 0.220 0.000 1.271 225 N CA 0.013 53.164 53.050 0.169 0.000 0.913 225 N CB 0.206 38.749 38.487 0.095 0.000 1.129 225 N HN 0.388 nan 8.380 nan 0.000 0.444 226 M N 0.325 120.002 119.600 0.128 0.000 2.202 226 M HA 0.136 4.617 4.480 0.003 0.000 0.316 226 M C -0.034 176.270 176.300 0.008 0.000 1.138 226 M CA -0.756 54.539 55.300 -0.009 0.000 1.151 226 M CB 0.899 33.358 32.600 -0.234 0.000 1.422 226 M HN 0.208 nan 8.290 nan 0.000 0.471 227 V N 3.047 122.963 119.914 0.003 0.000 2.405 227 V HA 0.376 4.498 4.120 0.003 0.000 0.264 227 V C -0.202 175.887 176.094 -0.007 0.000 1.048 227 V CA 0.103 62.434 62.300 0.052 0.000 0.966 227 V CB -0.026 31.885 31.823 0.148 0.000 1.015 227 V HN 0.627 nan 8.190 nan 0.000 0.477 228 I N 3.534 124.114 120.570 0.017 0.000 2.908 228 I HA 0.444 4.616 4.170 0.003 0.000 0.300 228 I C -1.087 175.048 176.117 0.029 0.000 1.385 228 I CA -0.737 60.547 61.300 -0.028 0.000 1.004 228 I CB 2.620 40.569 38.000 -0.084 0.000 1.309 228 I HN 0.669 nan 8.210 nan 0.000 0.449 229 D N 4.236 124.623 120.400 -0.022 0.000 2.360 229 D HA 0.359 5.000 4.640 0.003 0.000 0.242 229 D C 0.415 176.577 176.300 -0.231 0.000 1.184 229 D CA -0.242 53.701 54.000 -0.095 0.000 0.930 229 D CB 0.380 41.125 40.800 -0.091 0.000 1.161 229 D HN 0.649 nan 8.370 nan 0.000 0.447 230 G N -0.674 107.748 108.800 -0.630 0.000 2.491 230 G HA2 0.010 3.972 3.960 0.003 0.000 0.238 230 G HA3 0.010 3.972 3.960 0.003 0.000 0.238 230 G C 0.726 175.486 174.900 -0.233 0.000 1.277 230 G CA -0.529 44.193 45.100 -0.629 0.000 0.851 230 G HN 0.562 nan 8.290 nan 0.000 0.573 231 K N 0.089 120.419 120.400 -0.117 0.000 2.160 231 K HA -0.138 4.184 4.320 0.003 0.000 0.206 231 K C 0.859 177.427 176.600 -0.054 0.000 1.047 231 K CA 1.682 57.935 56.287 -0.058 0.000 0.930 231 K CB 0.084 32.569 32.500 -0.024 0.000 0.720 231 K HN 0.446 nan 8.250 nan 0.000 0.450 232 D N -1.065 119.297 120.400 -0.064 0.000 2.325 232 D HA 0.091 4.732 4.640 0.003 0.000 0.225 232 D C -0.424 175.843 176.300 -0.055 0.000 1.096 232 D CA 0.279 54.252 54.000 -0.046 0.000 0.844 232 D CB 1.079 41.861 40.800 -0.030 0.000 0.925 232 D HN 0.233 nan 8.370 nan 0.000 0.513 233 A N 0.475 123.246 122.820 -0.081 0.000 3.165 233 A HA 0.171 4.493 4.320 0.003 0.000 0.212 233 A C -0.043 177.499 177.584 -0.069 0.000 0.935 233 A CA -0.545 51.449 52.037 -0.072 0.000 1.100 233 A CB 0.348 19.297 19.000 -0.084 0.000 1.260 233 A HN -0.147 nan 8.150 nan 0.000 0.532 234 R N 1.351 121.820 120.500 -0.051 0.000 2.291 234 R HA 0.320 4.662 4.340 0.003 0.000 0.333 234 R C 0.626 176.916 176.300 -0.017 0.000 1.082 234 R CA 0.128 56.207 56.100 -0.035 0.000 0.948 234 R CB 0.045 30.334 30.300 -0.019 0.000 1.009 234 R HN 0.786 nan 8.270 nan 0.000 0.460 235 I N -1.190 119.371 120.570 -0.015 0.000 4.592 235 I HA 0.329 4.501 4.170 0.003 0.000 0.329 235 I C 0.639 176.758 176.117 0.004 0.000 1.309 235 I CA -0.349 60.948 61.300 -0.005 0.000 1.243 235 I CB 0.494 38.489 38.000 -0.009 0.000 1.241 235 I HN 0.166 nan 8.210 nan 0.000 0.434 236 A N 2.823 125.644 122.820 0.002 0.000 2.524 236 A HA 0.419 4.741 4.320 0.003 0.000 0.250 236 A C 0.902 178.510 177.584 0.039 0.000 1.078 236 A CA 0.492 52.533 52.037 0.007 0.000 0.761 236 A CB -0.180 18.814 19.000 -0.010 0.000 1.012 236 A HN 0.619 nan 8.150 nan 0.000 0.500 237 S N 2.267 117.991 115.700 0.041 0.000 2.589 237 S HA 0.202 4.673 4.470 0.003 0.000 0.265 237 S C 1.232 175.903 174.600 0.118 0.000 1.342 237 S CA -0.131 58.108 58.200 0.066 0.000 1.005 237 S CB 0.747 63.974 63.200 0.045 0.000 0.909 237 S HN 0.774 nan 8.310 nan 0.000 0.555 238 V N 1.932 121.934 119.914 0.147 0.000 2.324 238 V HA -0.208 3.914 4.120 0.003 0.000 0.250 238 V C 2.642 178.840 176.094 0.173 0.000 1.060 238 V CA 2.559 64.995 62.300 0.228 0.000 1.042 238 V CB -1.381 30.504 31.823 0.102 0.000 0.650 238 V HN 0.903 nan 8.190 nan 0.000 0.450 239 E N -0.053 120.207 120.200 0.101 0.000 2.051 239 E HA -0.243 4.109 4.350 0.003 0.000 0.192 239 E C 2.215 178.843 176.600 0.047 0.000 0.991 239 E CA 1.515 57.958 56.400 0.071 0.000 0.799 239 E CB -0.268 29.463 29.700 0.053 0.000 0.748 239 E HN 0.761 nan 8.360 nan 0.000 0.449 240 E N 0.473 120.692 120.200 0.031 0.000 2.077 240 E HA -0.179 4.173 4.350 0.003 0.000 0.193 240 E C 1.956 178.549 176.600 -0.012 0.000 0.989 240 E CA 1.247 57.648 56.400 0.002 0.000 0.800 240 E CB 0.053 29.748 29.700 -0.008 0.000 0.746 240 E HN 0.071 nan 8.360 nan 0.000 0.452 241 V N 1.256 121.149 119.914 -0.036 0.000 2.287 241 V HA -0.295 3.826 4.120 0.003 0.000 0.248 241 V C 2.483 178.512 176.094 -0.109 0.000 1.053 241 V CA 1.952 64.162 62.300 -0.150 0.000 1.027 241 V CB -0.837 30.705 31.823 -0.468 0.000 0.646 241 V HN 0.510 nan 8.190 nan 0.000 0.447 242 A N -0.791 122.008 122.820 -0.035 0.000 1.902 242 A HA -0.270 4.051 4.320 0.003 0.000 0.217 242 A C 2.314 179.930 177.584 0.054 0.000 1.181 242 A CA 2.020 54.060 52.037 0.006 0.000 0.623 242 A CB -0.506 18.529 19.000 0.058 0.000 0.818 242 A HN 0.619 nan 8.150 nan 0.000 0.443 243 E N -0.108 120.127 120.200 0.058 0.000 2.047 243 E HA -0.191 4.160 4.350 0.003 0.000 0.191 243 E C 1.985 178.662 176.600 0.128 0.000 0.987 243 E CA 1.293 57.744 56.400 0.085 0.000 0.799 243 E CB -0.111 29.615 29.700 0.043 0.000 0.752 243 E HN 0.593 nan 8.360 nan 0.000 0.449 244 K N -0.268 120.188 120.400 0.093 0.000 2.097 244 K HA -0.073 4.249 4.320 0.003 0.000 0.205 244 K C 2.239 179.024 176.600 0.309 0.000 1.050 244 K CA 1.562 57.958 56.287 0.181 0.000 0.938 244 K CB -0.120 32.447 32.500 0.111 0.000 0.718 244 K HN 0.114 nan 8.250 nan 0.000 0.442 245 T N 1.182 115.838 114.554 0.169 0.000 2.708 245 T HA -0.117 4.235 4.350 0.003 0.000 0.266 245 T C 2.015 176.841 174.700 0.210 0.000 1.037 245 T CA 1.242 63.429 62.100 0.145 0.000 1.146 245 T CB -0.165 68.703 68.868 -0.001 0.000 0.865 245 T HN -0.053 nan 8.240 nan 0.000 0.435 246 V N 0.557 120.606 119.914 0.224 0.000 2.427 246 V HA -0.164 3.957 4.120 0.003 0.000 0.248 246 V C 2.218 178.491 176.094 0.299 0.000 1.051 246 V CA 1.840 64.305 62.300 0.274 0.000 1.048 246 V CB -0.636 31.338 31.823 0.252 0.000 0.666 246 V HN 0.559 nan 8.190 nan 0.000 0.456 247 H N -0.528 118.673 119.070 0.219 0.000 2.319 247 H HA -0.185 4.372 4.556 0.002 0.000 0.299 247 H C 2.292 177.773 175.328 0.255 0.000 1.092 247 H CA 2.340 58.535 56.048 0.246 0.000 1.302 247 H CB -0.159 29.766 29.762 0.273 0.000 1.373 247 H HN 0.162 nan 8.280 nan 0.000 0.497 248 V N 0.186 120.316 119.914 0.360 0.000 2.407 248 V HA -0.207 3.914 4.120 0.003 0.000 0.248 248 V C 2.252 178.352 176.094 0.011 0.000 1.055 248 V CA 1.869 64.182 62.300 0.022 0.000 1.049 248 V CB -0.411 31.263 31.823 -0.248 0.000 0.662 248 V HN 0.450 nan 8.190 nan 0.000 0.455 249 L N -0.633 120.632 121.223 0.070 0.000 2.093 249 L HA -0.120 4.221 4.340 0.003 0.000 0.208 249 L C 2.690 179.699 176.870 0.231 0.000 1.085 249 L CA 1.445 56.287 54.840 0.004 0.000 0.755 249 L CB -0.695 41.256 42.059 -0.180 0.000 0.904 249 L HN 0.229 nan 8.230 nan 0.000 0.435 250 K N 0.184 120.773 120.400 0.314 0.000 2.103 250 K HA -0.207 4.115 4.320 0.003 0.000 0.207 250 K C 2.041 178.686 176.600 0.074 0.000 1.048 250 K CA 1.396 57.816 56.287 0.222 0.000 0.930 250 K CB -0.169 32.363 32.500 0.054 0.000 0.716 250 K HN 0.510 nan 8.250 nan 0.000 0.444 251 Q N -0.473 119.339 119.800 0.020 0.000 2.187 251 Q HA -0.072 4.270 4.340 0.003 0.000 0.199 251 Q C 1.729 177.725 176.000 -0.007 0.000 0.957 251 Q CA 1.742 57.540 55.803 -0.009 0.000 0.857 251 Q CB 0.224 28.959 28.738 -0.007 0.000 0.929 251 Q HN 0.462 nan 8.270 nan 0.000 0.453 252 T N -4.225 110.316 114.554 -0.022 0.000 2.958 252 T HA 0.218 4.570 4.350 0.003 0.000 0.256 252 T C 0.416 174.965 174.700 -0.252 0.000 0.983 252 T CA -0.311 61.756 62.100 -0.055 0.000 0.924 252 T CB 0.329 69.195 68.868 -0.004 0.000 1.136 252 T HN -0.120 nan 8.240 nan 0.000 0.506 253 V N 4.097 123.843 119.914 -0.279 0.000 2.333 253 V HA 0.430 4.552 4.120 0.003 0.000 0.274 253 V C -2.540 173.386 176.094 -0.280 0.000 1.028 253 V CA -2.248 59.675 62.300 -0.628 0.000 0.851 253 V CB 0.849 32.303 31.823 -0.614 0.000 1.000 253 V HN 0.197 nan 8.190 nan 0.000 0.456 254 P HA 0.054 nan 4.420 nan 0.000 0.266 254 P C 0.811 178.141 177.300 0.049 0.000 1.193 254 P CA 0.149 63.098 63.100 -0.252 0.000 0.770 254 P CB 0.786 32.228 31.700 -0.428 0.000 0.836 255 A N 3.581 126.402 122.820 0.001 0.000 2.076 255 A HA -0.162 4.159 4.320 0.003 0.000 0.220 255 A C 2.083 179.685 177.584 0.030 0.000 1.160 255 A CA 1.942 53.915 52.037 -0.107 0.000 0.653 255 A CB -1.443 17.444 19.000 -0.189 0.000 0.801 255 A HN 0.569 nan 8.150 nan 0.000 0.455 256 A N -0.429 122.445 122.820 0.089 0.000 2.019 256 A HA 0.183 4.505 4.320 0.003 0.000 0.219 256 A C 1.099 178.792 177.584 0.183 0.000 1.164 256 A CA 0.917 53.047 52.037 0.155 0.000 0.644 256 A CB -0.746 18.421 19.000 0.278 0.000 0.805 256 A HN 0.331 nan 8.150 nan 0.000 0.449 257 V N 1.762 121.780 119.914 0.174 0.000 2.585 257 V HA 0.052 4.173 4.120 0.003 0.000 0.296 257 V C -0.969 175.252 176.094 0.211 0.000 1.035 257 V CA -0.446 61.953 62.300 0.164 0.000 1.084 257 V CB 0.941 32.786 31.823 0.038 0.000 0.953 257 V HN 0.374 nan 8.190 nan 0.000 0.483 258 P HA 0.140 nan 4.420 nan 0.000 0.224 258 P C 0.545 177.909 177.300 0.106 0.000 1.157 258 P CA 0.911 64.076 63.100 0.109 0.000 0.799 258 P CB 0.611 32.343 31.700 0.054 0.000 0.809 259 G N -0.457 108.363 108.800 0.034 0.000 2.698 259 G HA2 0.612 4.573 3.960 0.003 0.000 0.293 259 G HA3 0.612 4.573 3.960 0.003 0.000 0.293 259 G C -1.859 172.925 174.900 -0.194 0.000 1.437 259 G CA -0.496 44.577 45.100 -0.044 0.000 0.852 259 G HN -0.057 nan 8.290 nan 0.000 0.499 260 I N 1.045 121.432 120.570 -0.305 0.000 2.439 260 I HA 0.567 4.739 4.170 0.003 0.000 0.285 260 I C 0.110 175.906 176.117 -0.536 0.000 1.021 260 I CA -0.916 60.074 61.300 -0.516 0.000 1.091 260 I CB 2.159 39.682 38.000 -0.795 0.000 1.242 260 I HN 0.610 nan 8.210 nan 0.000 0.439 261 A N 7.069 129.620 122.820 -0.447 0.000 2.293 261 A HA 0.704 5.026 4.320 0.003 0.000 0.312 261 A C -0.736 176.718 177.584 -0.216 0.000 1.309 261 A CA -0.353 51.492 52.037 -0.320 0.000 0.839 261 A CB 0.132 18.976 19.000 -0.259 0.000 1.155 261 A HN 0.521 nan 8.150 nan 0.000 0.501 262 F N 1.646 121.607 119.950 0.018 0.000 2.450 262 F HA 0.409 4.937 4.527 0.002 0.000 0.339 262 F C 0.832 176.807 175.800 0.292 0.000 1.146 262 F CA -0.261 57.824 58.000 0.142 0.000 1.267 262 F CB 0.770 39.896 39.000 0.210 0.000 1.178 262 F HN 0.590 nan 8.300 nan 0.000 0.585 263 L N -0.049 121.433 121.223 0.432 0.000 2.439 263 L HA 0.472 4.813 4.340 0.003 0.000 0.261 263 L C 0.907 177.952 176.870 0.293 0.000 1.153 263 L CA -0.170 54.887 54.840 0.361 0.000 0.808 263 L CB 0.747 42.923 42.059 0.196 0.000 1.126 263 L HN 0.656 nan 8.230 nan 0.000 0.460 264 S N -0.319 115.419 115.700 0.064 0.000 2.439 264 S HA 0.232 4.704 4.470 0.003 0.000 0.224 264 S C 1.524 176.069 174.600 -0.091 0.000 1.029 264 S CA 0.233 58.278 58.200 -0.258 0.000 0.946 264 S CB -0.667 62.188 63.200 -0.576 0.000 0.797 264 S HN 1.775 nan 8.310 nan 0.000 0.504 265 G N 0.842 109.632 108.800 -0.018 0.000 2.155 265 G HA2 0.067 4.029 3.960 0.003 0.000 0.257 265 G HA3 0.067 4.029 3.960 0.003 0.000 0.257 265 G C 1.094 175.993 174.900 -0.002 0.000 0.983 265 G CA 0.617 45.723 45.100 0.010 0.000 0.676 265 G HN 1.868 nan 8.290 nan 0.000 0.528 266 G N -1.806 106.980 108.800 -0.024 0.000 2.231 266 G HA2 -0.170 3.792 3.960 0.003 0.000 0.206 266 G HA3 -0.170 3.792 3.960 0.003 0.000 0.206 266 G C 0.333 175.214 174.900 -0.032 0.000 0.996 266 G CA 0.693 45.781 45.100 -0.020 0.000 0.645 266 G HN 1.075 nan 8.290 nan 0.000 0.498 267 Q N 1.668 121.439 119.800 -0.049 0.000 2.428 267 Q HA 0.419 4.760 4.340 0.003 0.000 0.276 267 Q C 1.267 177.221 176.000 -0.076 0.000 1.059 267 Q CA 0.802 56.574 55.803 -0.053 0.000 0.923 267 Q CB 0.456 29.157 28.738 -0.062 0.000 1.283 267 Q HN 0.585 nan 8.270 nan 0.000 0.447 268 T N -1.281 113.234 114.554 -0.065 0.000 2.856 268 T HA -0.023 4.328 4.350 0.003 0.000 0.306 268 T C 0.497 175.134 174.700 -0.105 0.000 1.062 268 T CA -0.654 61.407 62.100 -0.066 0.000 1.083 268 T CB 0.542 69.380 68.868 -0.049 0.000 0.984 268 T HN 0.443 nan 8.240 nan 0.000 0.542 269 D N 0.454 120.809 120.400 -0.076 0.000 2.133 269 D HA -0.133 4.508 4.640 0.003 0.000 0.192 269 D C 1.858 178.079 176.300 -0.132 0.000 1.001 269 D CA 1.788 55.738 54.000 -0.084 0.000 0.844 269 D CB -0.201 40.592 40.800 -0.011 0.000 0.944 269 D HN 0.880 nan 8.370 nan 0.000 0.447 270 E N 0.188 120.324 120.200 -0.107 0.000 2.072 270 E HA -0.127 4.224 4.350 0.003 0.000 0.190 270 E C 1.908 178.323 176.600 -0.308 0.000 0.982 270 E CA 0.516 56.829 56.400 -0.146 0.000 0.803 270 E CB 0.164 29.858 29.700 -0.010 0.000 0.755 270 E HN 0.280 nan 8.360 nan 0.000 0.453 271 E N 0.234 120.272 120.200 -0.270 0.000 2.049 271 E HA -0.273 4.079 4.350 0.003 0.000 0.198 271 E C 2.038 178.385 176.600 -0.422 0.000 1.007 271 E CA 1.187 57.335 56.400 -0.420 0.000 0.809 271 E CB -0.196 29.364 29.700 -0.234 0.000 0.749 271 E HN 0.306 nan 8.360 nan 0.000 0.450 272 A N 0.614 123.273 122.820 -0.268 0.000 1.940 272 A HA -0.213 4.109 4.320 0.003 0.000 0.219 272 A C 2.361 179.864 177.584 -0.136 0.000 1.176 272 A CA 2.108 54.009 52.037 -0.226 0.000 0.631 272 A CB -0.818 17.857 19.000 -0.542 0.000 0.814 272 A HN 0.220 nan 8.150 nan 0.000 0.446 273 T N 0.002 114.365 114.554 -0.319 0.000 2.770 273 T HA 0.091 4.443 4.350 0.003 0.000 0.263 273 T C 2.300 176.562 174.700 -0.730 0.000 1.039 273 T CA 1.417 63.209 62.100 -0.515 0.000 1.142 273 T CB -0.484 67.899 68.868 -0.807 0.000 0.868 273 T HN 0.588 nan 8.240 nan 0.000 0.435 274 A N 1.267 123.535 122.820 -0.920 0.000 1.908 274 A HA -0.191 4.131 4.320 0.003 0.000 0.218 274 A C 1.925 179.338 177.584 -0.285 0.000 1.181 274 A CA 1.904 53.506 52.037 -0.725 0.000 0.627 274 A CB -1.032 17.658 19.000 -0.516 0.000 0.818 274 A HN 0.693 nan 8.150 nan 0.000 0.445 275 H N -1.516 117.436 119.070 -0.196 0.000 2.321 275 H HA -0.115 4.443 4.556 0.003 0.000 0.300 275 H C 2.044 177.297 175.328 -0.126 0.000 1.087 275 H CA 1.303 57.268 56.048 -0.138 0.000 1.319 275 H CB -0.082 29.584 29.762 -0.160 0.000 1.379 275 H HN 0.421 nan 8.280 nan 0.000 0.501 276 L N 0.053 121.282 121.223 0.011 0.000 2.046 276 L HA -0.153 4.189 4.340 0.003 0.000 0.208 276 L C 2.434 179.339 176.870 0.057 0.000 1.077 276 L CA 1.586 56.447 54.840 0.035 0.000 0.747 276 L CB -0.809 41.321 42.059 0.119 0.000 0.896 276 L HN 0.104 nan 8.230 nan 0.000 0.432 277 S N -0.801 114.910 115.700 0.018 0.000 2.356 277 S HA -0.154 4.317 4.470 0.003 0.000 0.223 277 S C 2.124 176.793 174.600 0.114 0.000 1.032 277 S CA 1.221 59.476 58.200 0.091 0.000 1.005 277 S CB -0.456 62.844 63.200 0.166 0.000 0.867 277 S HN 0.671 nan 8.310 nan 0.000 0.449 278 A N 1.032 123.914 122.820 0.103 0.000 1.969 278 A HA 0.035 4.357 4.320 0.003 0.000 0.218 278 A C 2.190 179.832 177.584 0.097 0.000 1.169 278 A CA 1.395 53.496 52.037 0.108 0.000 0.635 278 A CB -0.562 18.505 19.000 0.110 0.000 0.810 278 A HN 0.619 nan 8.150 nan 0.000 0.445 279 M N -0.328 119.326 119.600 0.090 0.000 2.229 279 M HA -0.095 4.387 4.480 0.003 0.000 0.264 279 M C 1.131 177.510 176.300 0.131 0.000 1.063 279 M CA 0.946 56.311 55.300 0.108 0.000 1.114 279 M CB -0.308 32.352 32.600 0.101 0.000 1.387 279 M HN 0.339 nan 8.290 nan 0.000 0.420 280 N N 0.174 118.949 118.700 0.124 0.000 2.461 280 N HA 0.079 4.821 4.740 0.003 0.000 0.188 280 N C 0.684 176.249 175.510 0.093 0.000 1.134 280 N CA 0.500 53.620 53.050 0.117 0.000 0.878 280 N CB 0.307 38.861 38.487 0.112 0.000 0.972 280 N HN 0.237 nan 8.380 nan 0.000 0.456 281 A N -0.192 122.682 122.820 0.091 0.000 2.503 281 A HA 0.285 4.607 4.320 0.003 0.000 0.263 281 A C 1.239 178.865 177.584 0.069 0.000 1.258 281 A CA -0.269 51.813 52.037 0.074 0.000 0.936 281 A CB 0.023 19.068 19.000 0.075 0.000 1.070 281 A HN 0.135 nan 8.150 nan 0.000 0.522 282 L N 0.275 121.545 121.223 0.079 0.000 2.688 282 L HA 0.343 4.685 4.340 0.003 0.000 0.234 282 L C 1.153 178.060 176.870 0.061 0.000 1.192 282 L CA 0.509 55.394 54.840 0.075 0.000 0.984 282 L CB -0.437 41.680 42.059 0.095 0.000 1.232 282 L HN 0.607 nan 8.230 nan 0.000 0.465 283 G N -0.080 108.749 108.800 0.049 0.000 2.710 283 G HA2 -0.080 3.881 3.960 0.003 0.000 0.668 283 G HA3 -0.080 3.881 3.960 0.003 0.000 0.668 283 G C -0.244 174.670 174.900 0.023 0.000 1.320 283 G CA -0.569 44.549 45.100 0.030 0.000 0.860 283 G HN 0.349 nan 8.290 nan 0.000 0.538 284 A N -0.437 122.383 122.820 -0.001 0.000 2.477 284 A HA 0.649 4.971 4.320 0.003 0.000 0.246 284 A C 0.526 178.076 177.584 -0.057 0.000 1.078 284 A CA 0.449 52.473 52.037 -0.022 0.000 0.770 284 A CB 0.074 19.052 19.000 -0.036 0.000 1.011 284 A HN 1.336 nan 8.150 nan 0.000 0.494 285 L N 3.533 124.714 121.223 -0.070 0.000 2.354 285 L HA 0.453 4.795 4.340 0.003 0.000 0.269 285 L C -1.276 175.403 176.870 -0.318 0.000 1.005 285 L CA -1.796 52.940 54.840 -0.173 0.000 0.819 285 L CB 2.218 44.292 42.059 0.025 0.000 1.311 285 L HN 0.594 nan 8.230 nan 0.000 0.423 286 P HA -0.024 nan 4.420 nan 0.000 0.233 286 P C -0.764 176.169 177.300 -0.612 0.000 1.167 286 P CA 0.829 63.491 63.100 -0.731 0.000 0.770 286 P CB 0.207 31.299 31.700 -1.014 0.000 0.837 287 W N -0.418 120.858 121.300 -0.039 0.000 2.962 287 W HA 0.453 5.114 4.660 0.002 0.000 0.341 287 W C -0.148 176.351 176.519 -0.034 0.000 1.155 287 W CA -1.240 56.077 57.345 -0.047 0.000 1.165 287 W CB 0.631 30.047 29.460 -0.074 0.000 1.435 287 W HN -0.456 nan 8.180 nan 0.000 0.546 288 K N 2.025 122.573 120.400 0.247 0.000 2.382 288 K HA 0.369 4.690 4.320 0.003 0.000 0.275 288 K C -0.362 176.317 176.600 0.131 0.000 1.009 288 K CA -0.333 56.038 56.287 0.142 0.000 0.970 288 K CB 0.927 33.458 32.500 0.051 0.000 0.934 288 K HN 0.398 nan 8.250 nan 0.000 0.479 289 L N 1.835 123.140 121.223 0.138 0.000 2.305 289 L HA 0.370 4.711 4.340 0.003 0.000 0.284 289 L C 0.572 177.510 176.870 0.113 0.000 1.013 289 L CA -0.404 54.519 54.840 0.139 0.000 0.819 289 L CB 1.810 44.062 42.059 0.321 0.000 1.227 289 L HN 0.680 nan 8.230 nan 0.000 0.417 290 T N 1.936 116.505 114.554 0.026 0.000 2.598 290 T HA 0.650 5.001 4.350 0.003 0.000 0.289 290 T C -1.516 173.166 174.700 -0.030 0.000 1.056 290 T CA -0.395 61.686 62.100 -0.032 0.000 1.088 290 T CB 1.217 69.930 68.868 -0.258 0.000 1.519 290 T HN 0.279 nan 8.240 nan 0.000 0.488 291 F N 0.427 120.240 119.950 -0.228 0.000 2.492 291 F HA 0.835 5.363 4.527 0.003 0.000 0.327 291 F C 0.061 175.656 175.800 -0.343 0.000 1.079 291 F CA -1.014 56.650 58.000 -0.559 0.000 0.967 291 F CB 1.827 40.118 39.000 -1.181 0.000 1.169 291 F HN 0.355 nan 8.300 nan 0.000 0.472 292 S N 2.713 118.370 115.700 -0.072 0.000 2.259 292 S HA 0.426 4.898 4.470 0.003 0.000 0.181 292 S C -1.752 173.065 174.600 0.362 0.000 1.589 292 S CA -0.396 57.862 58.200 0.097 0.000 1.234 292 S CB -0.511 62.715 63.200 0.044 0.000 1.119 292 S HN 0.512 nan 8.310 nan 0.000 0.458 293 Y N 1.588 122.081 120.300 0.323 0.000 2.330 293 Y HA 0.588 5.140 4.550 0.003 0.000 0.336 293 Y C 1.215 177.225 175.900 0.183 0.000 1.036 293 Y CA -0.900 57.333 58.100 0.222 0.000 1.125 293 Y CB 1.369 39.935 38.460 0.176 0.000 1.194 293 Y HN 0.537 nan 8.280 nan 0.000 0.469 294 G N 2.909 111.882 108.800 0.289 0.000 2.600 294 G HA2 -0.009 3.953 3.960 0.003 0.000 0.225 294 G HA3 -0.009 3.953 3.960 0.003 0.000 0.225 294 G C 1.453 176.442 174.900 0.148 0.000 1.623 294 G CA -0.103 45.110 45.100 0.188 0.000 0.903 294 G HN 0.569 nan 8.290 nan 0.000 0.574 295 R N 0.601 121.152 120.500 0.085 0.000 2.112 295 R HA -0.122 4.219 4.340 0.003 0.000 0.242 295 R C 2.803 179.126 176.300 0.039 0.000 1.137 295 R CA 1.624 57.754 56.100 0.050 0.000 0.944 295 R CB -0.511 29.793 30.300 0.008 0.000 0.857 295 R HN 0.345 nan 8.270 nan 0.000 0.435 296 A N 0.245 123.046 122.820 -0.032 0.000 2.172 296 A HA -0.052 4.270 4.320 0.003 0.000 0.216 296 A C 1.923 179.553 177.584 0.076 0.000 1.154 296 A CA 0.991 52.978 52.037 -0.084 0.000 0.701 296 A CB -0.172 18.570 19.000 -0.431 0.000 0.789 296 A HN 0.228 nan 8.150 nan 0.000 0.465 297 L N -2.209 119.127 121.223 0.189 0.000 2.515 297 L HA 0.065 4.406 4.340 0.003 0.000 0.223 297 L C 2.356 179.399 176.870 0.288 0.000 1.079 297 L CA 0.483 55.487 54.840 0.274 0.000 0.857 297 L CB 0.093 42.378 42.059 0.377 0.000 1.050 297 L HN 0.415 nan 8.230 nan 0.000 0.476 298 Q N -1.156 118.757 119.800 0.189 0.000 2.391 298 Q HA 0.178 4.519 4.340 0.003 0.000 0.243 298 Q C 2.233 178.337 176.000 0.174 0.000 0.874 298 Q CA 0.622 56.523 55.803 0.164 0.000 0.950 298 Q CB 0.501 29.340 28.738 0.168 0.000 1.103 298 Q HN 0.398 nan 8.270 nan 0.000 0.544 299 A N 1.450 124.349 122.820 0.131 0.000 1.902 299 A HA -0.137 4.185 4.320 0.003 0.000 0.217 299 A C 2.239 179.890 177.584 0.112 0.000 1.181 299 A CA 1.782 53.880 52.037 0.102 0.000 0.623 299 A CB -0.644 18.394 19.000 0.064 0.000 0.818 299 A HN 0.357 nan 8.150 nan 0.000 0.443 300 A N -0.189 122.706 122.820 0.125 0.000 1.902 300 A HA 0.172 4.494 4.320 0.003 0.000 0.217 300 A C 2.510 180.191 177.584 0.161 0.000 1.181 300 A CA 2.064 54.180 52.037 0.131 0.000 0.623 300 A CB -1.019 18.066 19.000 0.141 0.000 0.818 300 A HN 1.069 nan 8.150 nan 0.000 0.443 301 A N -0.554 122.385 122.820 0.199 0.000 1.902 301 A HA -0.038 4.284 4.320 0.003 0.000 0.217 301 A C 2.141 179.890 177.584 0.275 0.000 1.181 301 A CA 1.766 53.938 52.037 0.225 0.000 0.623 301 A CB -0.593 18.522 19.000 0.193 0.000 0.818 301 A HN 0.664 nan 8.150 nan 0.000 0.443 302 L N -0.236 121.142 121.223 0.259 0.000 2.027 302 L HA -0.099 4.243 4.340 0.003 0.000 0.206 302 L C 2.210 179.180 176.870 0.168 0.000 1.074 302 L CA 2.296 57.262 54.840 0.210 0.000 0.745 302 L CB -0.570 41.517 42.059 0.048 0.000 0.898 302 L HN 0.334 nan 8.230 nan 0.000 0.433 303 K N -0.534 119.933 120.400 0.112 0.000 2.063 303 K HA -0.130 4.192 4.320 0.003 0.000 0.208 303 K C 2.056 178.700 176.600 0.073 0.000 1.048 303 K CA 1.463 57.789 56.287 0.065 0.000 0.928 303 K CB -0.402 32.129 32.500 0.052 0.000 0.713 303 K HN 0.497 nan 8.250 nan 0.000 0.442 304 A N 0.332 123.225 122.820 0.122 0.000 1.929 304 A HA -0.156 4.165 4.320 0.003 0.000 0.216 304 A C 1.873 179.548 177.584 0.150 0.000 1.176 304 A CA 0.948 53.055 52.037 0.116 0.000 0.628 304 A CB -0.733 18.345 19.000 0.131 0.000 0.816 304 A HN 0.558 nan 8.150 nan 0.000 0.444 305 W N 0.338 121.645 121.300 0.012 0.000 2.333 305 W HA -0.006 4.656 4.660 0.003 0.000 0.316 305 W C 1.547 178.030 176.519 -0.059 0.000 1.215 305 W CA 2.304 59.647 57.345 -0.004 0.000 1.278 305 W CB -0.403 29.080 29.460 0.038 0.000 1.154 305 W HN 0.852 nan 8.180 nan 0.000 0.486 306 A N -0.385 122.305 122.820 -0.217 0.000 2.826 306 A HA -0.048 4.273 4.320 0.003 0.000 0.274 306 A C 1.708 178.795 177.584 -0.829 0.000 1.443 306 A CA 2.051 53.835 52.037 -0.421 0.000 0.833 306 A CB -2.092 16.757 19.000 -0.251 0.000 1.023 306 A HN 1.885 nan 8.150 nan 0.000 0.600 307 G N -2.242 105.495 108.800 -1.772 0.000 2.184 307 G HA2 -0.298 3.664 3.960 0.003 0.000 0.264 307 G HA3 -0.298 3.664 3.960 0.003 0.000 0.264 307 G C 0.034 174.186 174.900 -1.247 0.000 0.975 307 G CA 1.196 45.118 45.100 -1.963 0.000 0.642 307 G HN 1.256 nan 8.290 nan 0.000 0.536 308 K N 0.297 120.083 120.400 -1.024 0.000 2.206 308 K HA 0.388 4.710 4.320 0.003 0.000 0.264 308 K C 1.060 177.564 176.600 -0.160 0.000 0.967 308 K CA -0.665 55.371 56.287 -0.419 0.000 0.844 308 K CB 1.073 33.401 32.500 -0.285 0.000 1.099 308 K HN 0.102 nan 8.250 nan 0.000 0.441 309 N N 2.328 121.026 118.700 -0.005 0.000 2.137 309 N HA -0.227 4.514 4.740 0.003 0.000 0.190 309 N C 1.305 176.865 175.510 0.084 0.000 1.017 309 N CA 1.462 54.576 53.050 0.107 0.000 0.859 309 N CB 0.244 38.776 38.487 0.075 0.000 1.002 309 N HN 0.677 nan 8.380 nan 0.000 0.428 310 E N 0.414 120.631 120.200 0.028 0.000 2.333 310 E HA -0.129 4.223 4.350 0.003 0.000 0.198 310 E C 0.428 177.055 176.600 0.044 0.000 1.007 310 E CA 0.895 57.311 56.400 0.027 0.000 0.845 310 E CB -0.127 29.573 29.700 0.000 0.000 0.766 310 E HN 0.256 nan 8.360 nan 0.000 0.507 311 N N 0.603 119.339 118.700 0.060 0.000 2.270 311 N HA 0.160 4.901 4.740 0.003 0.000 0.198 311 N C 1.531 177.160 175.510 0.198 0.000 1.117 311 N CA 0.004 53.114 53.050 0.099 0.000 0.845 311 N CB 0.089 38.606 38.487 0.051 0.000 0.980 311 N HN 0.272 nan 8.380 nan 0.000 0.486 312 I N 0.046 120.740 120.570 0.207 0.000 2.118 312 I HA -0.297 3.874 4.170 0.003 0.000 0.241 312 I C 1.955 178.148 176.117 0.126 0.000 1.070 312 I CA 1.113 62.526 61.300 0.188 0.000 1.327 312 I CB -0.181 37.898 38.000 0.131 0.000 1.034 312 I HN -0.064 nan 8.210 nan 0.000 0.405 313 V N 0.032 120.005 119.914 0.098 0.000 2.255 313 V HA -0.278 3.844 4.120 0.003 0.000 0.247 313 V C 2.326 178.474 176.094 0.090 0.000 1.051 313 V CA 1.941 64.289 62.300 0.080 0.000 1.018 313 V CB -0.476 31.383 31.823 0.061 0.000 0.641 313 V HN 0.365 nan 8.190 nan 0.000 0.445 314 V N -0.041 119.927 119.914 0.091 0.000 2.490 314 V HA -0.217 3.905 4.120 0.003 0.000 0.250 314 V C 2.523 178.689 176.094 0.120 0.000 1.061 314 V CA 2.106 64.459 62.300 0.089 0.000 1.064 314 V CB -0.380 31.486 31.823 0.070 0.000 0.670 314 V HN 0.529 nan 8.190 nan 0.000 0.461 315 A N -1.075 121.838 122.820 0.155 0.000 1.873 315 A HA -0.263 4.059 4.320 0.003 0.000 0.215 315 A C 2.067 179.754 177.584 0.171 0.000 1.186 315 A CA 1.897 54.045 52.037 0.184 0.000 0.616 315 A CB -0.528 18.613 19.000 0.236 0.000 0.823 315 A HN 0.657 nan 8.150 nan 0.000 0.442 316 Q N -0.348 119.539 119.800 0.145 0.000 2.124 316 Q HA -0.179 4.162 4.340 0.003 0.000 0.202 316 Q C 2.052 178.155 176.000 0.171 0.000 0.977 316 Q CA 1.623 57.532 55.803 0.176 0.000 0.850 316 Q CB -0.184 28.629 28.738 0.126 0.000 0.901 316 Q HN 0.643 nan 8.270 nan 0.000 0.429 317 K N 0.418 120.895 120.400 0.128 0.000 2.026 317 K HA -0.145 4.177 4.320 0.003 0.000 0.208 317 K C 2.146 178.830 176.600 0.139 0.000 1.048 317 K CA 1.232 57.582 56.287 0.105 0.000 0.929 317 K CB -0.214 32.330 32.500 0.074 0.000 0.713 317 K HN 0.144 nan 8.250 nan 0.000 0.439 318 A N 1.197 124.115 122.820 0.162 0.000 1.883 318 A HA -0.202 4.120 4.320 0.003 0.000 0.217 318 A C 2.017 179.751 177.584 0.250 0.000 1.186 318 A CA 1.380 53.535 52.037 0.196 0.000 0.624 318 A CB -0.719 18.388 19.000 0.180 0.000 0.822 318 A HN 0.368 nan 8.150 nan 0.000 0.444 319 F N 0.725 120.731 119.950 0.092 0.000 2.075 319 F HA -0.214 4.315 4.527 0.003 0.000 0.297 319 F C 2.480 178.320 175.800 0.067 0.000 1.113 319 F CA 1.329 59.371 58.000 0.069 0.000 1.218 319 F CB -1.072 37.949 39.000 0.036 0.000 0.984 319 F HN 0.308 nan 8.300 nan 0.000 0.472 320 C N 0.050 119.254 119.300 -0.160 0.000 2.413 320 C HA -0.231 4.231 4.460 0.003 0.000 0.276 320 C C 2.738 177.659 174.990 -0.116 0.000 1.248 320 C CA 1.650 60.517 59.018 -0.253 0.000 1.742 320 C CB -1.831 25.858 27.740 -0.084 0.000 2.017 320 C HN 0.720 nan 8.230 nan 0.000 0.481 321 H N 0.945 119.980 119.070 -0.058 0.000 2.321 321 H HA -0.066 4.492 4.556 0.003 0.000 0.300 321 H C 2.467 177.789 175.328 -0.010 0.000 1.087 321 H CA 1.687 57.730 56.048 -0.009 0.000 1.319 321 H CB -0.133 29.648 29.762 0.032 0.000 1.379 321 H HN 0.276 nan 8.280 nan 0.000 0.501 322 R N 0.032 120.467 120.500 -0.108 0.000 2.090 322 R HA 0.010 4.351 4.340 0.003 0.000 0.228 322 R C 2.492 178.659 176.300 -0.221 0.000 1.110 322 R CA 0.862 56.870 56.100 -0.153 0.000 0.973 322 R CB -0.573 29.741 30.300 0.023 0.000 0.869 322 R HN 0.447 nan 8.270 nan 0.000 0.440 323 A N 1.383 124.036 122.820 -0.279 0.000 1.908 323 A HA -0.200 4.122 4.320 0.003 0.000 0.218 323 A C 2.248 179.707 177.584 -0.208 0.000 1.181 323 A CA 1.456 53.295 52.037 -0.330 0.000 0.627 323 A CB -0.480 18.208 19.000 -0.520 0.000 0.818 323 A HN 0.209 nan 8.150 nan 0.000 0.445 324 R N -1.358 119.046 120.500 -0.161 0.000 2.092 324 R HA -0.074 4.267 4.340 0.003 0.000 0.231 324 R C 2.046 178.348 176.300 0.002 0.000 1.119 324 R CA 1.469 57.550 56.100 -0.031 0.000 0.970 324 R CB -0.229 30.059 30.300 -0.020 0.000 0.864 324 R HN 0.414 nan 8.270 nan 0.000 0.440 325 M N 0.738 120.269 119.600 -0.117 0.000 2.159 325 M HA -0.136 4.345 4.480 0.003 0.000 0.263 325 M C 1.539 177.814 176.300 -0.041 0.000 1.063 325 M CA 1.405 56.706 55.300 0.002 0.000 1.110 325 M CB -1.001 31.550 32.600 -0.082 0.000 1.374 325 M HN 0.160 nan 8.290 nan 0.000 0.411 326 N N -0.678 117.909 118.700 -0.189 0.000 2.300 326 N HA -0.141 4.600 4.740 0.003 0.000 0.179 326 N C 1.633 177.125 175.510 -0.030 0.000 1.016 326 N CA 0.867 53.733 53.050 -0.307 0.000 0.876 326 N CB -0.490 37.494 38.487 -0.839 0.000 0.979 326 N HN 0.445 nan 8.380 nan 0.000 0.432 327 H N 1.789 120.844 119.070 -0.025 0.000 2.289 327 H HA 0.010 4.567 4.556 0.003 0.000 0.296 327 H C 2.106 177.506 175.328 0.120 0.000 1.091 327 H CA 1.526 57.657 56.048 0.138 0.000 1.274 327 H CB -0.470 29.338 29.762 0.077 0.000 1.364 327 H HN 0.073 nan 8.280 nan 0.000 0.490 328 L N -0.420 120.803 121.223 0.000 0.000 2.083 328 L HA -0.160 4.181 4.340 0.003 0.000 0.209 328 L C 2.847 179.757 176.870 0.065 0.000 1.083 328 L CA 1.018 55.848 54.840 -0.017 0.000 0.752 328 L CB -0.760 41.374 42.059 0.125 0.000 0.899 328 L HN 0.447 nan 8.230 nan 0.000 0.433 329 A N 0.131 123.007 122.820 0.094 0.000 1.902 329 A HA -0.157 4.164 4.320 0.003 0.000 0.217 329 A C 2.516 180.159 177.584 0.099 0.000 1.181 329 A CA 1.651 53.736 52.037 0.081 0.000 0.623 329 A CB -0.637 18.335 19.000 -0.046 0.000 0.818 329 A HN 0.400 nan 8.150 nan 0.000 0.443 330 A N -0.571 122.326 122.820 0.129 0.000 2.019 330 A HA 0.057 4.379 4.320 0.003 0.000 0.219 330 A C 1.904 179.521 177.584 0.056 0.000 1.164 330 A CA 1.316 53.432 52.037 0.133 0.000 0.644 330 A CB -0.468 18.648 19.000 0.194 0.000 0.805 330 A HN 0.477 nan 8.150 nan 0.000 0.449 331 L N -1.376 119.841 121.223 -0.010 0.000 2.592 331 L HA 0.219 4.561 4.340 0.003 0.000 0.227 331 L C 1.596 178.479 176.870 0.023 0.000 1.127 331 L CA 0.437 55.261 54.840 -0.027 0.000 0.884 331 L CB -0.185 41.801 42.059 -0.121 0.000 1.065 331 L HN 0.526 nan 8.230 nan 0.000 0.457 332 G N 0.462 109.299 108.800 0.061 0.000 2.160 332 G HA2 -0.317 3.645 3.960 0.003 0.000 0.251 332 G HA3 -0.317 3.645 3.960 0.003 0.000 0.251 332 G C 0.629 175.585 174.900 0.093 0.000 1.008 332 G CA 0.418 45.570 45.100 0.087 0.000 0.724 332 G HN 0.515 nan 8.290 nan 0.000 0.514 333 Q N -2.077 117.779 119.800 0.093 0.000 2.217 333 Q HA 0.230 4.572 4.340 0.003 0.000 0.217 333 Q C 0.881 176.949 176.000 0.114 0.000 0.844 333 Q CA -0.655 55.191 55.803 0.072 0.000 0.957 333 Q CB 0.646 29.396 28.738 0.020 0.000 1.127 333 Q HN 0.633 nan 8.270 nan 0.000 0.503 334 W N 2.559 123.850 121.300 -0.016 0.000 2.218 334 W HA 0.210 4.872 4.660 0.003 0.000 0.326 334 W C -0.106 176.409 176.519 -0.006 0.000 1.276 334 W CA 0.424 57.761 57.345 -0.014 0.000 1.210 334 W CB 0.798 30.248 29.460 -0.016 0.000 1.143 334 W HN -0.140 nan 8.180 nan 0.000 0.563 335 T N 2.688 116.679 114.554 -0.938 0.000 2.883 335 T HA 0.211 4.563 4.350 0.003 0.000 0.301 335 T C 0.412 174.070 174.700 -1.737 0.000 1.158 335 T CA -1.008 60.461 62.100 -1.053 0.000 1.007 335 T CB 1.778 70.373 68.868 -0.454 0.000 1.186 335 T HN 0.404 nan 8.240 nan 0.000 0.499 336 K N 0.998 120.661 120.400 -1.227 0.000 2.113 336 K HA -0.156 4.166 4.320 0.003 0.000 0.208 336 K C 1.228 177.584 176.600 -0.406 0.000 1.047 336 K CA 2.104 57.981 56.287 -0.683 0.000 0.928 336 K CB -1.033 31.321 32.500 -0.243 0.000 0.716 336 K HN 0.733 nan 8.250 nan 0.000 0.446 337 D N 0.066 120.254 120.400 -0.354 0.000 2.221 337 D HA -0.158 4.484 4.640 0.003 0.000 0.204 337 D C 1.608 177.802 176.300 -0.176 0.000 0.982 337 D CA 1.126 55.002 54.000 -0.206 0.000 0.857 337 D CB -0.031 40.669 40.800 -0.166 0.000 0.934 337 D HN 0.437 nan 8.370 nan 0.000 0.475 338 Q N 0.106 119.745 119.800 -0.268 0.000 2.378 338 Q HA -0.003 4.339 4.340 0.003 0.000 0.205 338 Q C 0.580 176.594 176.000 0.024 0.000 0.954 338 Q CA 0.389 56.110 55.803 -0.138 0.000 0.901 338 Q CB 0.280 28.907 28.738 -0.184 0.000 0.981 338 Q HN 0.379 nan 8.270 nan 0.000 0.483 339 E N 0.000 120.223 120.200 0.038 0.000 2.725 339 E HA 0.000 4.352 4.350 0.003 0.000 0.291 339 E CA 0.000 56.551 56.400 0.251 0.000 0.976 339 E CB 0.000 29.850 29.700 0.250 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440