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 3lh9_1_B DATA FIRST_RESID 9 DATA SEQUENCE SVEVEILLND AESRKRAEHK TEDGKKEKYF LFYDGETVSG KVSLSLKNPN DATA SEQUENCE KRLEHQGIKI EFIGQIELYY DRGNHHEFVS LVKDLARPGE ITQSQAFDFE DATA SEQUENCE FTHVEKPYES YTGQNVKLRY FLRATISRRL NDVVKEMDIV VHTLSTYPEL DATA SEQUENCE NSSIKMEVGI EDCLHIEFEY NKSKYHLKDV IVGKIYFLSV EIKIKHMEID DATA SEQUENCE IIKRETTGTG PNVYHENDTI AKYEIMDGAP VRGESIPIRL FLAGYELTPT DATA SEQUENCE MRDINKKFSV RYYLNLVLID EEERRYFKQQ EVVLWRKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.619 174.600 0.032 0.000 1.055 9 S CA 0.000 58.215 58.200 0.026 0.000 1.107 9 S CB 0.000 63.216 63.200 0.026 0.000 0.593 10 V N 2.757 122.692 119.914 0.034 0.000 2.604 10 V HA 0.742 4.862 4.120 -0.000 0.000 0.305 10 V C -0.598 175.518 176.094 0.037 0.000 1.043 10 V CA -0.677 61.648 62.300 0.041 0.000 0.888 10 V CB 1.605 33.457 31.823 0.048 0.000 0.995 10 V HN 0.541 nan 8.190 nan 0.000 0.429 11 E N 2.935 123.160 120.200 0.041 0.000 2.129 11 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 11 E C -1.587 175.044 176.600 0.052 0.000 0.900 11 E CA -0.553 55.872 56.400 0.041 0.000 0.755 11 E CB 1.994 31.716 29.700 0.037 0.000 1.117 11 E HN 0.579 nan 8.360 nan 0.000 0.410 12 V N 4.442 124.387 119.914 0.051 0.000 2.407 12 V HA 0.318 4.438 4.120 -0.000 0.000 0.278 12 V C 0.018 176.155 176.094 0.073 0.000 1.037 12 V CA -0.459 61.880 62.300 0.064 0.000 0.900 12 V CB 1.294 33.148 31.823 0.051 0.000 0.983 12 V HN 0.749 nan 8.190 nan 0.000 0.459 13 E N 3.840 124.095 120.200 0.092 0.000 2.212 13 E HA 0.619 4.969 4.350 -0.000 0.000 0.268 13 E C -1.245 175.438 176.600 0.138 0.000 0.902 13 E CA -0.753 55.710 56.400 0.106 0.000 0.779 13 E CB 2.703 32.462 29.700 0.098 0.000 1.172 13 E HN 0.555 nan 8.360 nan 0.000 0.409 14 I N 4.037 124.702 120.570 0.159 0.000 2.362 14 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 14 I C -0.831 175.412 176.117 0.210 0.000 0.994 14 I CA -0.526 60.902 61.300 0.213 0.000 1.158 14 I CB 0.767 38.892 38.000 0.209 0.000 1.315 14 I HN 0.222 nan 8.210 nan 0.000 0.451 15 L N 6.997 128.337 121.223 0.196 0.000 2.356 15 L HA 0.579 4.919 4.340 -0.000 0.000 0.277 15 L C -0.509 176.378 176.870 0.029 0.000 0.996 15 L CA -0.653 54.252 54.840 0.109 0.000 0.822 15 L CB 1.596 43.701 42.059 0.076 0.000 1.256 15 L HN 0.409 nan 8.230 nan 0.000 0.413 16 L N 2.274 123.452 121.223 -0.074 0.000 2.375 16 L HA 0.364 4.704 4.340 -0.000 0.000 0.271 16 L C 0.224 176.999 176.870 -0.158 0.000 1.107 16 L CA -0.794 53.950 54.840 -0.159 0.000 0.806 16 L CB 0.623 42.481 42.059 -0.334 0.000 1.146 16 L HN 0.581 nan 8.230 nan 0.000 0.447 17 N N 1.722 120.326 118.700 -0.159 0.000 2.454 17 N HA -0.039 4.701 4.740 -0.000 0.000 0.254 17 N C 0.023 175.471 175.510 -0.103 0.000 1.228 17 N CA 0.264 53.241 53.050 -0.122 0.000 0.900 17 N CB 0.191 38.603 38.487 -0.125 0.000 1.089 17 N HN 0.561 nan 8.380 nan 0.000 0.449 18 D N -0.660 119.700 120.400 -0.067 0.000 2.945 18 D HA -0.211 4.429 4.640 -0.000 0.000 0.225 18 D C 0.727 177.011 176.300 -0.027 0.000 1.158 18 D CA 0.912 54.887 54.000 -0.042 0.000 0.805 18 D CB -1.176 39.596 40.800 -0.048 0.000 1.098 18 D HN 0.665 nan 8.370 nan 0.000 0.426 19 A N 0.589 123.390 122.820 -0.031 0.000 2.084 19 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 19 A C 2.029 179.763 177.584 0.250 0.000 1.161 19 A CA 1.909 53.978 52.037 0.054 0.000 0.653 19 A CB -0.025 19.023 19.000 0.081 0.000 0.802 19 A HN 0.418 nan 8.150 nan 0.000 0.457 20 E N -0.791 119.486 120.200 0.127 0.000 2.489 20 E HA 0.044 4.394 4.350 -0.000 0.000 0.204 20 E C 1.493 178.137 176.600 0.075 0.000 1.006 20 E CA 0.993 57.457 56.400 0.108 0.000 0.936 20 E CB -0.652 29.088 29.700 0.067 0.000 1.002 20 E HN 0.480 nan 8.360 nan 0.000 0.488 21 S N 1.072 116.808 115.700 0.060 0.000 2.475 21 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 21 S C 1.129 175.752 174.600 0.037 0.000 1.042 21 S CA -0.253 57.967 58.200 0.034 0.000 0.935 21 S CB -0.105 63.101 63.200 0.010 0.000 0.801 21 S HN 0.341 nan 8.310 nan 0.000 0.509 22 R N 1.570 122.102 120.500 0.053 0.000 2.459 22 R HA 0.407 4.747 4.340 -0.000 0.000 0.281 22 R C -0.586 175.763 176.300 0.081 0.000 1.050 22 R CA -0.680 55.435 56.100 0.025 0.000 1.055 22 R CB 0.465 30.722 30.300 -0.072 0.000 1.045 22 R HN 0.002 nan 8.270 nan 0.000 0.495 23 K N 2.612 123.024 120.400 0.020 0.000 2.436 23 K HA 0.028 4.348 4.320 -0.000 0.000 0.275 23 K C -0.151 176.463 176.600 0.023 0.000 0.999 23 K CA 0.396 56.696 56.287 0.022 0.000 0.980 23 K CB 0.558 33.068 32.500 0.016 0.000 0.919 23 K HN 0.551 nan 8.250 nan 0.000 0.484 24 R N 0.664 121.157 120.500 -0.012 0.000 2.604 24 R HA 0.551 4.891 4.340 -0.000 0.000 0.287 24 R C -0.783 175.505 176.300 -0.020 0.000 0.970 24 R CA -0.767 55.298 56.100 -0.059 0.000 0.946 24 R CB 1.860 32.063 30.300 -0.162 0.000 1.127 24 R HN 0.603 nan 8.270 nan 0.000 0.473 25 A N 1.357 124.181 122.820 0.007 0.000 2.401 25 A HA 0.323 4.643 4.320 -0.000 0.000 0.310 25 A C -0.883 176.797 177.584 0.159 0.000 1.075 25 A CA -0.690 51.388 52.037 0.068 0.000 0.746 25 A CB 1.461 20.442 19.000 -0.031 0.000 1.277 25 A HN 0.786 nan 8.150 nan 0.000 0.425 26 E N 0.541 120.849 120.200 0.180 0.000 2.331 26 E HA 0.433 4.783 4.350 -0.000 0.000 0.272 26 E C -1.206 175.598 176.600 0.341 0.000 1.036 26 E CA -0.137 56.383 56.400 0.200 0.000 0.864 26 E CB 0.566 30.339 29.700 0.122 0.000 1.035 26 E HN 0.730 nan 8.360 nan 0.000 0.408 27 H N 2.488 121.722 119.070 0.274 0.000 3.042 27 H HA 0.264 4.820 4.556 -0.000 0.000 0.345 27 H C -1.373 174.090 175.328 0.225 0.000 1.052 27 H CA -0.771 55.431 56.048 0.256 0.000 1.311 27 H CB 1.117 31.023 29.762 0.241 0.000 1.810 27 H HN 0.378 nan 8.280 nan 0.000 0.505 28 K N 3.279 123.513 120.400 -0.277 0.000 2.298 28 K HA 0.290 4.610 4.320 -0.000 0.000 0.280 28 K C -0.581 175.927 176.600 -0.153 0.000 1.032 28 K CA -0.043 56.154 56.287 -0.150 0.000 0.958 28 K CB 0.718 33.132 32.500 -0.145 0.000 0.978 28 K HN 0.630 nan 8.250 nan 0.000 0.472 29 T N 2.258 116.824 114.554 0.020 0.000 2.945 29 T HA 0.037 4.387 4.350 -0.000 0.000 0.286 29 T C 0.993 175.701 174.700 0.014 0.000 1.025 29 T CA -0.669 61.471 62.100 0.067 0.000 1.039 29 T CB 1.571 70.533 68.868 0.155 0.000 1.068 29 T HN 0.756 nan 8.240 nan 0.000 0.497 30 E N 0.857 121.065 120.200 0.014 0.000 2.169 30 E HA -0.296 4.054 4.350 -0.000 0.000 0.202 30 E C 1.042 177.633 176.600 -0.016 0.000 1.016 30 E CA 2.358 58.757 56.400 -0.001 0.000 0.817 30 E CB 0.038 29.724 29.700 -0.023 0.000 0.736 30 E HN 0.725 nan 8.360 nan 0.000 0.462 31 D N -1.417 118.976 120.400 -0.012 0.000 2.127 31 D HA -0.093 4.547 4.640 -0.000 0.000 0.206 31 D C 1.600 177.896 176.300 -0.007 0.000 0.989 31 D CA 1.893 55.886 54.000 -0.013 0.000 0.877 31 D CB -0.705 40.093 40.800 -0.005 0.000 1.042 31 D HN 0.332 nan 8.370 nan 0.000 0.455 32 G N -1.717 107.084 108.800 0.001 0.000 4.180 32 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.166 32 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.166 32 G C -0.316 174.588 174.900 0.008 0.000 0.816 32 G CA -0.235 44.864 45.100 -0.000 0.000 0.880 32 G HN 0.308 nan 8.290 nan 0.000 0.399 33 K N 1.290 121.700 120.400 0.017 0.000 2.518 33 K HA 0.170 4.490 4.320 -0.000 0.000 0.276 33 K C -0.626 176.000 176.600 0.043 0.000 0.974 33 K CA 0.313 56.614 56.287 0.023 0.000 0.986 33 K CB 0.801 33.316 32.500 0.024 0.000 0.901 33 K HN 0.181 nan 8.250 nan 0.000 0.497 34 K N 2.917 123.338 120.400 0.036 0.000 2.459 34 K HA 0.120 4.439 4.320 -0.000 0.000 0.218 34 K C -0.316 176.306 176.600 0.037 0.000 1.067 34 K CA -0.366 55.956 56.287 0.059 0.000 1.045 34 K CB 0.716 33.240 32.500 0.040 0.000 1.623 34 K HN 0.466 nan 8.250 nan 0.000 0.509 35 E N 1.823 122.043 120.200 0.033 0.000 2.391 35 E HA 0.133 4.483 4.350 -0.000 0.000 0.255 35 E C -0.191 176.246 176.600 -0.271 0.000 1.187 35 E CA 0.038 56.339 56.400 -0.164 0.000 0.941 35 E CB 0.899 30.424 29.700 -0.293 0.000 1.010 35 E HN 0.240 nan 8.360 nan 0.000 0.458 36 K N 0.766 120.897 120.400 -0.449 0.000 2.156 36 K HA 0.498 4.818 4.320 -0.000 0.000 0.254 36 K C -0.903 175.306 176.600 -0.652 0.000 0.950 36 K CA -0.502 55.574 56.287 -0.352 0.000 0.849 36 K CB 1.063 33.440 32.500 -0.206 0.000 1.100 36 K HN 0.342 nan 8.250 nan 0.000 0.434 37 Y N 0.221 120.477 120.300 -0.074 0.000 2.581 37 Y HA 0.363 4.913 4.550 0.000 0.000 0.345 37 Y C -0.258 175.576 175.900 -0.110 0.000 1.036 37 Y CA -1.193 56.857 58.100 -0.082 0.000 1.042 37 Y CB 0.958 39.442 38.460 0.040 0.000 1.289 37 Y HN 0.348 nan 8.280 nan 0.000 0.471 38 F N 2.308 122.404 119.950 0.243 0.000 2.563 38 F HA 0.188 4.715 4.527 -0.000 0.000 0.363 38 F C 0.102 175.981 175.800 0.132 0.000 1.123 38 F CA 0.032 58.126 58.000 0.157 0.000 1.307 38 F CB 0.228 39.384 39.000 0.259 0.000 1.115 38 F HN 0.195 nan 8.300 nan 0.000 0.592 39 L N 4.776 126.057 121.223 0.096 0.000 2.296 39 L HA 0.608 4.948 4.340 -0.000 0.000 0.286 39 L C -1.388 175.275 176.870 -0.345 0.000 1.023 39 L CA -0.367 54.395 54.840 -0.129 0.000 0.812 39 L CB 0.369 42.265 42.059 -0.271 0.000 1.223 39 L HN 0.418 nan 8.230 nan 0.000 0.421 40 F N 3.514 123.287 119.950 -0.294 0.000 2.631 40 F HA 0.630 5.157 4.527 -0.000 0.000 0.328 40 F C -0.764 174.738 175.800 -0.497 0.000 1.067 40 F CA -0.400 57.437 58.000 -0.272 0.000 0.969 40 F CB 1.731 40.654 39.000 -0.129 0.000 1.332 40 F HN 0.317 nan 8.300 nan 0.000 0.490 41 Y N -0.673 119.730 120.300 0.172 0.000 2.633 41 Y HA 0.300 4.850 4.550 -0.000 0.000 0.339 41 Y C -0.353 175.590 175.900 0.072 0.000 1.045 41 Y CA -1.243 56.919 58.100 0.103 0.000 1.098 41 Y CB 0.753 39.259 38.460 0.077 0.000 1.296 41 Y HN 0.403 nan 8.280 nan 0.000 0.494 42 D N 0.079 120.616 120.400 0.228 0.000 2.506 42 D HA 0.273 4.913 4.640 -0.000 0.000 0.234 42 D C 1.093 177.455 176.300 0.103 0.000 1.143 42 D CA 2.374 56.443 54.000 0.115 0.000 0.871 42 D CB 0.745 41.601 40.800 0.093 0.000 1.190 42 D HN 0.777 nan 8.370 nan 0.000 0.459 43 G N 3.362 112.197 108.800 0.058 0.000 2.900 43 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.223 43 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.223 43 G C 0.259 175.183 174.900 0.040 0.000 1.293 43 G CA 0.332 45.467 45.100 0.059 0.000 0.792 43 G HN 0.657 nan 8.290 nan 0.000 0.527 44 E N 2.329 122.582 120.200 0.087 0.000 2.975 44 E HA 0.180 4.530 4.350 -0.000 0.000 0.269 44 E C 0.467 177.103 176.600 0.060 0.000 0.905 44 E CA 0.936 57.407 56.400 0.118 0.000 0.967 44 E CB 0.149 30.012 29.700 0.271 0.000 0.925 44 E HN 0.384 nan 8.360 nan 0.000 0.507 45 T N 2.412 116.988 114.554 0.036 0.000 2.928 45 T HA 0.132 4.482 4.350 -0.000 0.000 0.305 45 T C -0.066 174.688 174.700 0.089 0.000 1.035 45 T CA -0.347 61.754 62.100 0.001 0.000 1.145 45 T CB 0.551 69.401 68.868 -0.029 0.000 0.963 45 T HN 0.132 nan 8.240 nan 0.000 0.545 46 V N 4.120 124.047 119.914 0.022 0.000 2.378 46 V HA 0.643 4.763 4.120 -0.000 0.000 0.288 46 V C -0.015 176.191 176.094 0.187 0.000 1.016 46 V CA -0.721 61.619 62.300 0.067 0.000 0.840 46 V CB 1.196 32.895 31.823 -0.206 0.000 0.994 46 V HN 1.096 nan 8.190 nan 0.000 0.431 47 S N 2.852 118.583 115.700 0.053 0.000 2.556 47 S HA 1.025 5.495 4.470 -0.000 0.000 0.271 47 S C -0.259 174.034 174.600 -0.513 0.000 1.135 47 S CA -0.020 58.015 58.200 -0.276 0.000 0.858 47 S CB 2.501 65.570 63.200 -0.218 0.000 1.114 47 S HN 1.495 nan 8.310 nan 0.000 0.468 48 G N 1.002 109.142 108.800 -1.100 0.000 2.512 48 G HA2 0.507 4.466 3.960 -0.000 0.000 0.181 48 G HA3 0.507 4.466 3.960 -0.000 0.000 0.181 48 G C -2.129 172.233 174.900 -0.897 0.000 1.173 48 G CA -0.295 44.345 45.100 -0.767 0.000 0.988 48 G HN 1.193 nan 8.290 nan 0.000 0.485 49 K N -1.146 119.073 120.400 -0.302 0.000 2.532 49 K HA 0.729 5.049 4.320 -0.000 0.000 0.265 49 K C -1.554 175.256 176.600 0.349 0.000 0.948 49 K CA -0.927 55.396 56.287 0.060 0.000 0.842 49 K CB 2.542 35.046 32.500 0.006 0.000 1.392 49 K HN 0.473 nan 8.250 nan 0.000 0.436 50 V N 1.967 122.128 119.914 0.412 0.000 2.348 50 V HA 0.201 4.321 4.120 -0.000 0.000 0.270 50 V C -0.405 175.851 176.094 0.269 0.000 1.037 50 V CA -0.509 61.981 62.300 0.317 0.000 0.872 50 V CB 1.108 33.089 31.823 0.264 0.000 1.002 50 V HN 0.800 nan 8.190 nan 0.000 0.464 51 S N 5.991 121.799 115.700 0.179 0.000 2.430 51 S HA 0.541 5.011 4.470 -0.000 0.000 0.289 51 S C -0.334 174.341 174.600 0.124 0.000 1.143 51 S CA -0.417 57.858 58.200 0.124 0.000 1.067 51 S CB 0.462 63.712 63.200 0.083 0.000 0.964 51 S HN 0.434 nan 8.310 nan 0.000 0.485 52 L N 3.666 124.969 121.223 0.134 0.000 2.264 52 L HA 0.416 4.756 4.340 -0.000 0.000 0.289 52 L C 0.386 177.300 176.870 0.074 0.000 1.044 52 L CA 0.273 55.183 54.840 0.116 0.000 0.807 52 L CB 1.338 43.496 42.059 0.165 0.000 1.192 52 L HN 0.465 nan 8.230 nan 0.000 0.425 53 S N 3.596 119.332 115.700 0.061 0.000 2.437 53 S HA 0.576 5.046 4.470 -0.000 0.000 0.305 53 S C -0.477 174.149 174.600 0.044 0.000 1.109 53 S CA -0.498 57.729 58.200 0.045 0.000 1.099 53 S CB 1.044 64.267 63.200 0.038 0.000 1.004 53 S HN 0.277 nan 8.310 nan 0.000 0.475 54 L N 3.971 125.217 121.223 0.039 0.000 2.305 54 L HA 0.411 4.751 4.340 -0.000 0.000 0.281 54 L C 1.246 178.134 176.870 0.030 0.000 1.085 54 L CA 0.306 55.169 54.840 0.038 0.000 0.813 54 L CB 0.953 43.035 42.059 0.038 0.000 1.157 54 L HN 0.672 nan 8.230 nan 0.000 0.436 55 K N 2.559 122.976 120.400 0.028 0.000 2.021 55 K HA 0.067 4.387 4.320 -0.000 0.000 0.205 55 K C 0.170 176.782 176.600 0.020 0.000 1.047 55 K CA 0.606 56.907 56.287 0.023 0.000 0.943 55 K CB 0.245 32.758 32.500 0.021 0.000 0.725 55 K HN 0.590 nan 8.250 nan 0.000 0.439 56 N N 2.670 121.382 118.700 0.021 0.000 2.466 56 N HA 0.041 4.781 4.740 -0.000 0.000 0.263 56 N C -2.224 173.297 175.510 0.019 0.000 1.178 56 N CA -0.888 52.173 53.050 0.018 0.000 0.983 56 N CB 1.132 39.630 38.487 0.018 0.000 1.331 56 N HN 0.105 nan 8.380 nan 0.000 0.500 57 P HA -0.242 nan 4.420 nan 0.000 0.225 57 P C 0.734 178.043 177.300 0.016 0.000 1.154 57 P CA 1.649 64.758 63.100 0.015 0.000 0.885 57 P CB 0.241 31.948 31.700 0.011 0.000 0.785 58 N N -4.389 114.320 118.700 0.015 0.000 2.118 58 N HA 0.009 4.749 4.740 -0.000 0.000 0.226 58 N C 0.329 175.850 175.510 0.018 0.000 1.305 58 N CA -0.126 52.933 53.050 0.016 0.000 0.890 58 N CB 0.251 38.745 38.487 0.012 0.000 1.118 58 N HN -0.019 nan 8.380 nan 0.000 0.511 59 K N 1.900 122.312 120.400 0.020 0.000 2.355 59 K HA 0.125 4.445 4.320 -0.000 0.000 0.270 59 K C -0.252 176.364 176.600 0.026 0.000 1.003 59 K CA -0.130 56.169 56.287 0.020 0.000 0.957 59 K CB 1.047 33.559 32.500 0.019 0.000 0.939 59 K HN 0.058 nan 8.250 nan 0.000 0.482 60 R N 1.734 122.248 120.500 0.023 0.000 2.490 60 R HA 0.202 4.542 4.340 -0.000 0.000 0.280 60 R C -0.487 175.834 176.300 0.035 0.000 1.077 60 R CA -0.383 55.733 56.100 0.026 0.000 1.065 60 R CB 0.358 30.666 30.300 0.013 0.000 1.003 60 R HN 0.318 nan 8.270 nan 0.000 0.470 61 L N 2.839 124.093 121.223 0.052 0.000 2.345 61 L HA 0.308 4.648 4.340 -0.000 0.000 0.274 61 L C -0.879 176.029 176.870 0.063 0.000 0.999 61 L CA -0.055 54.830 54.840 0.075 0.000 0.849 61 L CB 1.296 43.426 42.059 0.118 0.000 1.220 61 L HN 0.568 nan 8.230 nan 0.000 0.422 62 E N 4.264 124.477 120.200 0.023 0.000 2.223 62 E HA 0.316 4.666 4.350 -0.000 0.000 0.282 62 E C -0.942 175.665 176.600 0.012 0.000 1.046 62 E CA -0.207 56.169 56.400 -0.041 0.000 0.857 62 E CB 0.743 30.425 29.700 -0.030 0.000 1.055 62 E HN 0.749 nan 8.360 nan 0.000 0.409 63 H N -0.208 118.867 119.070 0.009 0.000 2.907 63 H HA 0.393 4.949 4.556 -0.000 0.000 0.361 63 H C -0.649 174.677 175.328 -0.004 0.000 1.194 63 H CA -1.063 54.986 56.048 0.001 0.000 1.152 63 H CB 0.777 30.538 29.762 -0.003 0.000 1.867 63 H HN 0.110 nan 8.280 nan 0.000 0.561 64 Q N 0.490 120.417 119.800 0.211 0.000 2.241 64 Q HA 0.506 4.846 4.340 -0.000 0.000 0.296 64 Q C -0.464 175.639 176.000 0.172 0.000 0.889 64 Q CA 0.220 56.107 55.803 0.141 0.000 1.089 64 Q CB 1.330 30.103 28.738 0.059 0.000 1.195 64 Q HN 1.093 nan 8.270 nan 0.000 0.451 65 G N 0.132 109.131 108.800 0.330 0.000 2.402 65 G HA2 0.075 4.035 3.960 -0.000 0.000 0.666 65 G HA3 0.075 4.035 3.960 -0.000 0.000 0.666 65 G C -1.503 173.291 174.900 -0.176 0.000 1.402 65 G CA -1.124 44.015 45.100 0.065 0.000 0.920 65 G HN 0.114 nan 8.290 nan 0.000 0.651 66 I N 0.567 120.975 120.570 -0.270 0.000 2.533 66 I HA 0.583 4.753 4.170 -0.000 0.000 0.290 66 I C -0.078 175.885 176.117 -0.256 0.000 1.056 66 I CA -0.795 60.297 61.300 -0.348 0.000 1.057 66 I CB 2.486 40.135 38.000 -0.585 0.000 1.240 66 I HN 0.386 nan 8.210 nan 0.000 0.423 67 K N 5.006 125.293 120.400 -0.189 0.000 2.464 67 K HA 0.613 4.933 4.320 -0.000 0.000 0.253 67 K C -1.576 174.949 176.600 -0.124 0.000 0.933 67 K CA -0.867 55.345 56.287 -0.126 0.000 0.801 67 K CB 3.350 35.804 32.500 -0.078 0.000 1.271 67 K HN 0.419 nan 8.250 nan 0.000 0.430 68 I N 1.678 122.177 120.570 -0.119 0.000 2.404 68 I HA 0.247 4.416 4.170 -0.000 0.000 0.293 68 I C -1.106 175.016 176.117 0.008 0.000 0.992 68 I CA -0.040 61.167 61.300 -0.156 0.000 1.149 68 I CB 1.492 39.221 38.000 -0.451 0.000 1.315 68 I HN 0.537 nan 8.210 nan 0.000 0.446 69 E N 6.201 126.381 120.200 -0.035 0.000 2.222 69 E HA 0.308 4.658 4.350 -0.000 0.000 0.267 69 E C -1.685 174.769 176.600 -0.243 0.000 0.884 69 E CA -0.693 55.660 56.400 -0.078 0.000 0.764 69 E CB 2.247 31.870 29.700 -0.127 0.000 1.169 69 E HN 0.490 nan 8.360 nan 0.000 0.413 70 F N 4.118 123.662 119.950 -0.676 0.000 2.404 70 F HA 0.489 5.015 4.527 -0.000 0.000 0.354 70 F C -0.997 174.414 175.800 -0.648 0.000 1.122 70 F CA -0.451 57.094 58.000 -0.759 0.000 1.080 70 F CB 0.393 38.733 39.000 -1.100 0.000 1.131 70 F HN 0.319 nan 8.300 nan 0.000 0.471 71 I N 5.081 124.822 120.570 -1.382 0.000 2.498 71 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 71 I C -0.044 175.269 176.117 -1.340 0.000 1.032 71 I CA -0.837 59.728 61.300 -1.226 0.000 1.073 71 I CB 2.154 39.423 38.000 -1.217 0.000 1.251 71 I HN 0.735 nan 8.210 nan 0.000 0.426 72 G N 5.442 113.595 108.800 -1.079 0.000 2.487 72 G HA2 0.655 4.615 3.960 -0.000 0.000 0.314 72 G HA3 0.655 4.615 3.960 -0.000 0.000 0.314 72 G C -1.172 172.817 174.900 -1.519 0.000 1.267 72 G CA -0.283 43.989 45.100 -1.380 0.000 0.937 72 G HN 0.614 nan 8.290 nan 0.000 0.481 73 Q N 1.451 120.848 119.800 -0.671 0.000 2.456 73 Q HA 0.666 5.006 4.340 -0.000 0.000 0.284 73 Q C -1.585 174.569 176.000 0.257 0.000 1.061 73 Q CA -1.068 54.658 55.803 -0.128 0.000 0.799 73 Q CB 2.205 30.884 28.738 -0.099 0.000 1.445 73 Q HN 0.396 nan 8.270 nan 0.000 0.411 74 I N 1.520 122.304 120.570 0.356 0.000 2.362 74 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 74 I C -0.642 175.650 176.117 0.291 0.000 0.994 74 I CA -0.586 60.892 61.300 0.297 0.000 1.158 74 I CB 1.751 39.933 38.000 0.303 0.000 1.315 74 I HN 0.608 nan 8.210 nan 0.000 0.451 75 E N 7.287 127.618 120.200 0.217 0.000 2.113 75 E HA 0.442 4.792 4.350 -0.000 0.000 0.273 75 E C -1.091 175.656 176.600 0.245 0.000 0.924 75 E CA -0.582 55.991 56.400 0.289 0.000 0.764 75 E CB 1.869 31.737 29.700 0.281 0.000 1.104 75 E HN 0.450 nan 8.360 nan 0.000 0.406 76 L N 4.184 125.564 121.223 0.262 0.000 2.257 76 L HA 0.187 4.526 4.340 -0.000 0.000 0.290 76 L C 0.449 177.469 176.870 0.250 0.000 1.044 76 L CA -0.681 54.264 54.840 0.176 0.000 0.810 76 L CB 0.264 42.436 42.059 0.189 0.000 1.193 76 L HN 0.649 nan 8.230 nan 0.000 0.425 77 Y N 1.614 121.879 120.300 -0.058 0.000 2.483 77 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 77 Y C 1.586 177.310 175.900 -0.293 0.000 1.143 77 Y CA 0.518 58.513 58.100 -0.174 0.000 1.289 77 Y CB -0.822 37.494 38.460 -0.240 0.000 0.983 77 Y HN 0.519 nan 8.280 nan 0.000 0.556 78 Y N -0.438 119.836 120.300 -0.044 0.000 2.471 78 Y HA 0.088 4.639 4.550 0.000 0.000 0.286 78 Y C 0.436 176.324 175.900 -0.019 0.000 1.188 78 Y CA 0.459 58.476 58.100 -0.139 0.000 1.286 78 Y CB 0.449 38.635 38.460 -0.456 0.000 1.072 78 Y HN -0.033 nan 8.280 nan 0.000 0.517 79 D N -1.162 119.304 120.400 0.111 0.000 3.602 79 D HA 0.089 4.728 4.640 -0.000 0.000 0.275 79 D C 1.085 177.407 176.300 0.037 0.000 1.348 79 D CA -0.031 54.022 54.000 0.089 0.000 0.768 79 D CB -0.030 40.859 40.800 0.147 0.000 1.373 79 D HN -0.130 nan 8.370 nan 0.000 0.683 80 R N 0.093 120.588 120.500 -0.007 0.000 2.148 80 R HA 0.122 4.462 4.340 -0.000 0.000 0.227 80 R C 1.951 178.180 176.300 -0.118 0.000 1.103 80 R CA 1.953 58.036 56.100 -0.029 0.000 0.983 80 R CB -0.514 29.734 30.300 -0.086 0.000 0.874 80 R HN 0.293 nan 8.270 nan 0.000 0.451 81 G N -0.474 108.229 108.800 -0.162 0.000 2.422 81 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.218 81 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.218 81 G C 0.605 175.192 174.900 -0.521 0.000 1.140 81 G CA 0.371 45.298 45.100 -0.289 0.000 0.775 81 G HN 0.360 nan 8.290 nan 0.000 0.545 82 N N 1.087 119.578 118.700 -0.348 0.000 3.034 82 N HA 0.061 4.801 4.740 -0.000 0.000 0.265 82 N C -0.402 174.834 175.510 -0.456 0.000 1.166 82 N CA -0.506 52.330 53.050 -0.357 0.000 1.081 82 N CB -0.425 37.943 38.487 -0.198 0.000 1.378 82 N HN 0.179 nan 8.380 nan 0.000 0.520 83 H N 1.670 120.613 119.070 -0.212 0.000 2.897 83 H HA 0.035 4.591 4.556 0.000 0.000 0.347 83 H C 0.006 175.144 175.328 -0.317 0.000 1.068 83 H CA 0.604 56.546 56.048 -0.177 0.000 1.426 83 H CB 0.451 30.179 29.762 -0.056 0.000 1.410 83 H HN 0.441 nan 8.280 nan 0.000 0.597 84 H N 2.522 121.714 119.070 0.205 0.000 2.683 84 H HA 0.164 4.720 4.556 -0.000 0.000 0.270 84 H C 0.089 175.512 175.328 0.159 0.000 1.201 84 H CA -0.370 55.774 56.048 0.161 0.000 1.277 84 H CB 0.438 30.298 29.762 0.164 0.000 1.400 84 H HN 0.605 nan 8.280 nan 0.000 0.504 85 E N 2.152 122.435 120.200 0.137 0.000 2.344 85 E HA 0.041 4.391 4.350 -0.000 0.000 0.270 85 E C 0.328 176.968 176.600 0.068 0.000 1.021 85 E CA -0.158 56.225 56.400 -0.028 0.000 0.887 85 E CB 0.684 30.324 29.700 -0.101 0.000 0.997 85 E HN 0.578 nan 8.360 nan 0.000 0.429 86 F N 1.368 121.352 119.950 0.055 0.000 2.694 86 F HA 0.324 4.851 4.527 -0.000 0.000 0.292 86 F C 0.288 176.134 175.800 0.076 0.000 1.121 86 F CA -0.534 57.528 58.000 0.103 0.000 1.352 86 F CB 0.586 39.709 39.000 0.205 0.000 1.107 86 F HN 0.219 nan 8.300 nan 0.000 0.597 87 V N 0.962 120.635 119.914 -0.403 0.000 2.623 87 V HA 0.706 4.826 4.120 -0.000 0.000 0.304 87 V C -1.297 174.644 176.094 -0.254 0.000 1.054 87 V CA -0.342 61.859 62.300 -0.164 0.000 0.882 87 V CB 1.836 33.669 31.823 0.018 0.000 1.002 87 V HN 0.218 nan 8.190 nan 0.000 0.424 88 S N 7.784 123.399 115.700 -0.141 0.000 2.733 88 S HA 0.674 5.144 4.470 -0.000 0.000 0.294 88 S C -0.947 173.590 174.600 -0.106 0.000 1.149 88 S CA -0.463 57.635 58.200 -0.171 0.000 1.034 88 S CB 1.193 64.311 63.200 -0.137 0.000 1.015 88 S HN 0.684 nan 8.310 nan 0.000 0.486 89 L N 3.039 124.168 121.223 -0.156 0.000 2.333 89 L HA 0.716 5.056 4.340 -0.000 0.000 0.280 89 L C -0.884 175.973 176.870 -0.021 0.000 1.004 89 L CA -0.992 53.782 54.840 -0.109 0.000 0.820 89 L CB 1.683 43.566 42.059 -0.294 0.000 1.247 89 L HN 0.299 nan 8.230 nan 0.000 0.416 90 V N 2.858 122.842 119.914 0.116 0.000 2.409 90 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 90 V C -0.298 175.903 176.094 0.179 0.000 1.020 90 V CA -0.669 61.709 62.300 0.130 0.000 0.848 90 V CB 1.808 33.657 31.823 0.043 0.000 0.990 90 V HN 0.593 nan 8.190 nan 0.000 0.430 91 K N 3.523 124.027 120.400 0.173 0.000 2.507 91 K HA 0.355 4.675 4.320 -0.000 0.000 0.253 91 K C -0.417 176.173 176.600 -0.016 0.000 0.969 91 K CA -0.325 55.990 56.287 0.046 0.000 0.908 91 K CB 0.760 33.205 32.500 -0.092 0.000 1.127 91 K HN 0.673 nan 8.250 nan 0.000 0.437 92 D N 4.876 125.265 120.400 -0.019 0.000 2.425 92 D HA 0.017 4.657 4.640 -0.000 0.000 0.247 92 D C 0.638 176.892 176.300 -0.077 0.000 1.147 92 D CA 0.335 54.304 54.000 -0.052 0.000 0.879 92 D CB 1.145 41.925 40.800 -0.032 0.000 1.179 92 D HN 0.548 nan 8.370 nan 0.000 0.456 93 L N 1.133 122.262 121.223 -0.156 0.000 2.575 93 L HA 0.252 4.592 4.340 -0.000 0.000 0.228 93 L C 0.704 177.417 176.870 -0.262 0.000 1.075 93 L CA 0.241 54.952 54.840 -0.214 0.000 0.867 93 L CB 0.353 42.190 42.059 -0.369 0.000 1.097 93 L HN 0.346 nan 8.230 nan 0.000 0.485 94 A N -0.131 122.538 122.820 -0.250 0.000 2.547 94 A HA 0.587 4.907 4.320 -0.000 0.000 0.297 94 A C -0.723 176.852 177.584 -0.015 0.000 1.056 94 A CA -0.597 51.367 52.037 -0.121 0.000 0.688 94 A CB 1.266 20.142 19.000 -0.207 0.000 1.282 94 A HN 0.016 nan 8.150 nan 0.000 0.400 95 R N 0.919 121.451 120.500 0.054 0.000 2.801 95 R HA 0.385 4.724 4.340 -0.000 0.000 0.273 95 R C -2.326 174.051 176.300 0.129 0.000 1.080 95 R CA -1.229 54.910 56.100 0.064 0.000 1.197 95 R CB 0.096 30.425 30.300 0.049 0.000 1.109 95 R HN 0.447 nan 8.270 nan 0.000 0.535 96 P HA 0.049 nan 4.420 nan 0.000 0.265 96 P C -0.441 176.815 177.300 -0.074 0.000 1.193 96 P CA 0.406 63.539 63.100 0.054 0.000 0.765 96 P CB 0.918 32.627 31.700 0.015 0.000 0.823 97 G N 1.567 110.126 108.800 -0.402 0.000 2.637 97 G HA2 0.320 4.280 3.960 -0.000 0.000 0.112 97 G HA3 0.320 4.280 3.960 -0.000 0.000 0.112 97 G C -1.587 172.955 174.900 -0.596 0.000 1.181 97 G CA -0.273 44.595 45.100 -0.387 0.000 1.150 97 G HN 0.492 nan 8.290 nan 0.000 0.561 98 E N -0.216 119.798 120.200 -0.310 0.000 2.343 98 E HA 0.427 4.776 4.350 -0.000 0.000 0.288 98 E C -1.414 175.226 176.600 0.066 0.000 0.907 98 E CA -0.680 55.644 56.400 -0.126 0.000 0.792 98 E CB 1.666 31.325 29.700 -0.068 0.000 1.275 98 E HN 0.269 nan 8.360 nan 0.000 0.402 99 I N 3.981 124.643 120.570 0.155 0.000 2.315 99 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 99 I C 1.342 177.517 176.117 0.097 0.000 1.006 99 I CA -0.065 61.337 61.300 0.171 0.000 1.265 99 I CB 0.798 38.929 38.000 0.219 0.000 1.387 99 I HN 0.675 nan 8.210 nan 0.000 0.475 100 T N 1.982 116.579 114.554 0.072 0.000 3.040 100 T HA 0.238 4.588 4.350 -0.000 0.000 0.266 100 T C 0.296 175.019 174.700 0.039 0.000 1.005 100 T CA -0.235 61.892 62.100 0.046 0.000 0.906 100 T CB 0.476 69.364 68.868 0.032 0.000 1.082 100 T HN 0.643 nan 8.240 nan 0.000 0.531 101 Q N 0.472 120.299 119.800 0.045 0.000 2.438 101 Q HA 0.427 4.767 4.340 -0.000 0.000 0.272 101 Q C -1.745 174.273 176.000 0.029 0.000 0.994 101 Q CA -0.492 55.328 55.803 0.028 0.000 0.887 101 Q CB 1.874 30.620 28.738 0.015 0.000 1.432 101 Q HN 0.137 nan 8.270 nan 0.000 0.392 102 S N 2.905 118.617 115.700 0.019 0.000 2.516 102 S HA 0.229 4.699 4.470 -0.000 0.000 0.282 102 S C -0.697 173.892 174.600 -0.018 0.000 1.286 102 S CA -0.012 58.197 58.200 0.016 0.000 1.066 102 S CB 0.392 63.601 63.200 0.016 0.000 0.884 102 S HN 0.497 nan 8.310 nan 0.000 0.491 103 Q N 1.366 121.145 119.800 -0.035 0.000 2.590 103 Q HA 0.845 5.185 4.340 -0.000 0.000 0.295 103 Q C -1.439 174.444 176.000 -0.196 0.000 0.973 103 Q CA -1.344 54.370 55.803 -0.149 0.000 0.768 103 Q CB 1.641 30.227 28.738 -0.253 0.000 1.479 103 Q HN 0.565 nan 8.270 nan 0.000 0.419 104 A N 0.574 123.196 122.820 -0.330 0.000 2.386 104 A HA 0.893 5.213 4.320 -0.000 0.000 0.308 104 A C -1.583 175.685 177.584 -0.526 0.000 1.128 104 A CA -0.715 51.184 52.037 -0.230 0.000 0.789 104 A CB 1.053 20.004 19.000 -0.082 0.000 1.325 104 A HN 0.538 nan 8.150 nan 0.000 0.437 105 F N 0.684 120.663 119.950 0.048 0.000 2.539 105 F HA 0.325 4.852 4.527 0.000 0.000 0.318 105 F C -0.365 175.476 175.800 0.068 0.000 1.135 105 F CA -0.691 57.339 58.000 0.050 0.000 0.915 105 F CB 1.933 40.967 39.000 0.058 0.000 1.176 105 F HN 0.447 nan 8.300 nan 0.000 0.440 106 D N 2.977 123.468 120.400 0.151 0.000 2.382 106 D HA 0.335 4.975 4.640 -0.000 0.000 0.240 106 D C -0.532 175.825 176.300 0.095 0.000 1.146 106 D CA 0.613 54.624 54.000 0.017 0.000 0.897 106 D CB 0.823 41.595 40.800 -0.048 0.000 1.197 106 D HN 0.342 nan 8.370 nan 0.000 0.432 107 F N -1.387 118.520 119.950 -0.073 0.000 2.631 107 F HA 0.587 5.114 4.527 0.000 0.000 0.308 107 F C -0.892 174.756 175.800 -0.254 0.000 1.097 107 F CA -1.139 56.739 58.000 -0.204 0.000 0.952 107 F CB 1.628 40.472 39.000 -0.261 0.000 1.307 107 F HN 0.182 nan 8.300 nan 0.000 0.450 108 E N 2.362 122.442 120.200 -0.200 0.000 2.278 108 E HA 0.506 4.856 4.350 -0.000 0.000 0.272 108 E C -2.352 174.063 176.600 -0.307 0.000 0.890 108 E CA -0.703 55.569 56.400 -0.214 0.000 0.770 108 E CB 1.571 31.173 29.700 -0.162 0.000 1.212 108 E HN 0.585 nan 8.360 nan 0.000 0.415 109 F N 2.919 122.907 119.950 0.063 0.000 2.361 109 F HA 0.275 4.802 4.527 0.000 0.000 0.364 109 F C 0.822 176.554 175.800 -0.114 0.000 1.117 109 F CA -0.487 57.493 58.000 -0.034 0.000 1.071 109 F CB 1.751 40.686 39.000 -0.108 0.000 1.188 109 F HN 0.334 nan 8.300 nan 0.000 0.464 110 T N 0.092 114.658 114.554 0.021 0.000 2.902 110 T HA 0.277 4.627 4.350 -0.000 0.000 0.280 110 T C -0.069 174.539 174.700 -0.153 0.000 0.992 110 T CA -0.508 61.482 62.100 -0.184 0.000 1.015 110 T CB 0.527 69.196 68.868 -0.332 0.000 1.044 110 T HN 0.658 nan 8.240 nan 0.000 0.520 111 H N -0.916 118.158 119.070 0.006 0.000 2.542 111 H HA -0.098 4.457 4.556 -0.000 0.000 0.313 111 H C -0.741 174.560 175.328 -0.044 0.000 0.960 111 H CA 0.292 56.335 56.048 -0.008 0.000 1.032 111 H CB -2.204 27.562 29.762 0.006 0.000 1.620 111 H HN 0.515 nan 8.280 nan 0.000 0.346 112 V N 2.386 122.273 119.914 -0.044 0.000 2.347 112 V HA 0.116 4.236 4.120 -0.000 0.000 0.280 112 V C 0.918 176.956 176.094 -0.092 0.000 1.021 112 V CA -0.529 61.661 62.300 -0.183 0.000 0.847 112 V CB 2.027 33.525 31.823 -0.543 0.000 0.990 112 V HN 0.465 nan 8.190 nan 0.000 0.444 113 E N 4.546 124.744 120.200 -0.004 0.000 2.290 113 E HA 0.279 4.629 4.350 -0.000 0.000 0.277 113 E C -0.487 176.204 176.600 0.152 0.000 1.035 113 E CA -0.226 56.211 56.400 0.062 0.000 0.873 113 E CB 0.604 30.352 29.700 0.080 0.000 1.029 113 E HN 0.576 nan 8.360 nan 0.000 0.419 114 K N 5.328 125.797 120.400 0.116 0.000 2.827 114 K HA 0.224 4.544 4.320 -0.000 0.000 0.186 114 K C -2.309 174.349 176.600 0.096 0.000 1.093 114 K CA -1.456 54.947 56.287 0.193 0.000 0.993 114 K CB 1.643 34.075 32.500 -0.114 0.000 1.199 114 K HN 0.241 nan 8.250 nan 0.000 0.598 115 P HA -0.066 nan 4.420 nan 0.000 0.231 115 P C -0.724 176.373 177.300 -0.338 0.000 1.168 115 P CA 0.751 63.607 63.100 -0.408 0.000 0.779 115 P CB 0.120 31.285 31.700 -0.891 0.000 0.844 116 Y N -0.814 119.630 120.300 0.240 0.000 2.462 116 Y HA 0.427 4.977 4.550 0.000 0.000 0.346 116 Y C 0.620 176.737 175.900 0.363 0.000 0.976 116 Y CA -2.358 55.857 58.100 0.192 0.000 1.044 116 Y CB 0.712 39.167 38.460 -0.009 0.000 1.230 116 Y HN -0.254 nan 8.280 nan 0.000 0.455 117 E N 1.292 121.766 120.200 0.457 0.000 2.384 117 E HA 0.248 4.598 4.350 -0.000 0.000 0.266 117 E C -0.444 176.465 176.600 0.515 0.000 1.012 117 E CA -0.136 56.529 56.400 0.441 0.000 0.901 117 E CB 0.624 30.537 29.700 0.356 0.000 0.967 117 E HN 0.665 nan 8.360 nan 0.000 0.435 118 S N 2.746 118.747 115.700 0.502 0.000 2.558 118 S HA 0.041 4.511 4.470 -0.000 0.000 0.287 118 S C -0.901 174.006 174.600 0.512 0.000 1.321 118 S CA 0.178 58.628 58.200 0.416 0.000 1.048 118 S CB 0.168 63.437 63.200 0.114 0.000 0.844 118 S HN 0.493 nan 8.310 nan 0.000 0.512 119 Y N 0.742 121.225 120.300 0.304 0.000 2.399 119 Y HA 0.310 4.860 4.550 -0.000 0.000 0.327 119 Y C -0.915 175.098 175.900 0.189 0.000 1.111 119 Y CA -0.531 57.742 58.100 0.288 0.000 1.047 119 Y CB 1.348 39.953 38.460 0.242 0.000 1.259 119 Y HN 0.554 nan 8.280 nan 0.000 0.434 120 T N 5.673 119.956 114.554 -0.452 0.000 2.821 120 T HA 0.631 4.980 4.350 -0.000 0.000 0.307 120 T C 0.262 174.441 174.700 -0.867 0.000 1.034 120 T CA -0.099 61.729 62.100 -0.453 0.000 0.953 120 T CB 0.752 69.517 68.868 -0.172 0.000 0.968 120 T HN 0.889 nan 8.240 nan 0.000 0.462 121 G N 1.446 109.759 108.800 -0.812 0.000 2.990 121 G HA2 0.405 4.365 3.960 -0.000 0.000 0.208 121 G HA3 0.405 4.365 3.960 -0.000 0.000 0.208 121 G C 0.584 175.330 174.900 -0.257 0.000 1.334 121 G CA -0.283 44.478 45.100 -0.565 0.000 1.024 121 G HN 0.498 nan 8.290 nan 0.000 0.574 122 Q N -1.266 118.442 119.800 -0.153 0.000 2.259 122 Q HA 0.135 4.475 4.340 -0.000 0.000 0.201 122 Q C 1.248 177.125 176.000 -0.204 0.000 0.938 122 Q CA 1.323 57.074 55.803 -0.087 0.000 0.872 122 Q CB 0.205 28.943 28.738 0.000 0.000 0.971 122 Q HN 0.448 nan 8.270 nan 0.000 0.494 123 N N -0.489 117.993 118.700 -0.362 0.000 2.170 123 N HA 0.209 4.949 4.740 -0.000 0.000 0.222 123 N C -1.068 173.930 175.510 -0.854 0.000 1.218 123 N CA 0.579 53.349 53.050 -0.467 0.000 0.889 123 N CB 1.993 40.430 38.487 -0.082 0.000 1.083 123 N HN 0.142 nan 8.380 nan 0.000 0.520 124 V N -2.047 117.223 119.914 -1.074 0.000 3.178 124 V HA 0.571 4.691 4.120 -0.000 0.000 0.302 124 V C -0.777 174.928 176.094 -0.648 0.000 1.262 124 V CA -1.121 60.696 62.300 -0.805 0.000 1.030 124 V CB 3.008 34.441 31.823 -0.650 0.000 1.074 124 V HN -0.129 nan 8.190 nan 0.000 0.438 125 K N 1.604 121.836 120.400 -0.280 0.000 2.501 125 K HA 0.739 5.059 4.320 -0.000 0.000 0.252 125 K C -2.273 174.314 176.600 -0.020 0.000 0.934 125 K CA -0.749 55.493 56.287 -0.074 0.000 0.797 125 K CB 2.922 35.513 32.500 0.151 0.000 1.270 125 K HN 0.878 nan 8.250 nan 0.000 0.431 126 L N 5.587 126.851 121.223 0.068 0.000 2.319 126 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 126 L C -0.959 175.992 176.870 0.134 0.000 1.005 126 L CA -0.463 54.474 54.840 0.162 0.000 0.828 126 L CB 0.714 42.954 42.059 0.300 0.000 1.227 126 L HN 0.731 nan 8.230 nan 0.000 0.415 127 R N 2.869 123.400 120.500 0.052 0.000 2.795 127 R HA 0.552 4.892 4.340 -0.000 0.000 0.275 127 R C -1.936 174.289 176.300 -0.125 0.000 0.981 127 R CA -0.848 55.267 56.100 0.025 0.000 0.917 127 R CB 1.402 31.726 30.300 0.040 0.000 1.202 127 R HN 0.376 nan 8.270 nan 0.000 0.469 128 Y N 1.659 121.960 120.300 0.002 0.000 2.429 128 Y HA 0.633 5.183 4.550 0.000 0.000 0.342 128 Y C -0.423 175.382 175.900 -0.159 0.000 1.004 128 Y CA -0.640 57.303 58.100 -0.262 0.000 1.075 128 Y CB 1.943 40.270 38.460 -0.221 0.000 1.214 128 Y HN 0.653 nan 8.280 nan 0.000 0.455 129 F N -0.585 119.135 119.950 -0.383 0.000 2.693 129 F HA 0.718 5.245 4.527 -0.000 0.000 0.309 129 F C -2.311 173.287 175.800 -0.338 0.000 1.129 129 F CA -1.617 56.226 58.000 -0.263 0.000 0.948 129 F CB 0.946 39.837 39.000 -0.182 0.000 1.315 129 F HN 0.197 nan 8.300 nan 0.000 0.447 130 L N 2.567 123.813 121.223 0.037 0.000 2.292 130 L HA 0.621 4.960 4.340 -0.000 0.000 0.284 130 L C -0.223 176.731 176.870 0.140 0.000 1.065 130 L CA -0.595 54.248 54.840 0.005 0.000 0.806 130 L CB 1.636 43.748 42.059 0.089 0.000 1.175 130 L HN 0.757 nan 8.230 nan 0.000 0.431 131 R N 2.973 123.504 120.500 0.051 0.000 2.409 131 R HA 0.687 5.027 4.340 -0.000 0.000 0.313 131 R C -1.062 175.235 176.300 -0.004 0.000 0.953 131 R CA -0.401 55.758 56.100 0.098 0.000 0.849 131 R CB 1.512 31.916 30.300 0.174 0.000 1.171 131 R HN 0.711 nan 8.270 nan 0.000 0.458 132 A N 3.313 126.131 122.820 -0.004 0.000 2.274 132 A HA 0.496 4.816 4.320 -0.000 0.000 0.309 132 A C -0.715 176.850 177.584 -0.032 0.000 1.226 132 A CA -0.369 51.645 52.037 -0.038 0.000 0.853 132 A CB 1.330 20.319 19.000 -0.018 0.000 1.146 132 A HN 0.685 nan 8.150 nan 0.000 0.518 133 T N 3.337 117.857 114.554 -0.057 0.000 2.812 133 T HA 0.468 4.818 4.350 -0.000 0.000 0.282 133 T C -0.316 174.331 174.700 -0.089 0.000 0.990 133 T CA -0.007 62.061 62.100 -0.053 0.000 0.960 133 T CB 0.604 69.448 68.868 -0.039 0.000 0.948 133 T HN 0.463 nan 8.240 nan 0.000 0.438 134 I N 3.078 123.601 120.570 -0.078 0.000 2.307 134 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 134 I C 0.627 176.717 176.117 -0.045 0.000 1.054 134 I CA -0.446 60.789 61.300 -0.108 0.000 1.218 134 I CB 0.824 38.767 38.000 -0.096 0.000 1.398 134 I HN 0.526 nan 8.210 nan 0.000 0.475 135 S N 7.020 122.700 115.700 -0.035 0.000 2.549 135 S HA 0.334 4.804 4.470 -0.000 0.000 0.286 135 S C 0.102 174.734 174.600 0.053 0.000 1.314 135 S CA -0.175 58.031 58.200 0.011 0.000 1.062 135 S CB 0.398 63.608 63.200 0.017 0.000 0.865 135 S HN 0.524 nan 8.310 nan 0.000 0.498 136 R N 1.137 121.661 120.500 0.040 0.000 2.774 136 R HA 0.388 4.728 4.340 -0.000 0.000 0.272 136 R C 0.881 177.198 176.300 0.028 0.000 1.000 136 R CA -1.020 55.108 56.100 0.047 0.000 0.906 136 R CB 1.203 31.529 30.300 0.043 0.000 1.227 136 R HN 0.478 nan 8.270 nan 0.000 0.468 137 R N 0.484 120.999 120.500 0.024 0.000 2.112 137 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 137 R C 1.708 178.015 176.300 0.011 0.000 1.137 137 R CA 2.062 58.171 56.100 0.014 0.000 0.944 137 R CB -0.272 30.034 30.300 0.010 0.000 0.857 137 R HN 0.457 nan 8.270 nan 0.000 0.435 138 L N -0.630 120.601 121.223 0.012 0.000 2.228 138 L HA 0.048 4.388 4.340 -0.000 0.000 0.196 138 L C 0.473 177.347 176.870 0.007 0.000 1.162 138 L CA 0.451 55.296 54.840 0.008 0.000 0.801 138 L CB -0.288 41.776 42.059 0.008 0.000 0.983 138 L HN 0.067 nan 8.230 nan 0.000 0.471 139 N N 0.714 119.419 118.700 0.009 0.000 2.399 139 N HA 0.215 4.955 4.740 -0.000 0.000 0.280 139 N C -1.488 174.027 175.510 0.009 0.000 1.008 139 N CA -0.518 52.536 53.050 0.006 0.000 0.894 139 N CB 1.808 40.297 38.487 0.004 0.000 1.273 139 N HN 0.074 nan 8.380 nan 0.000 0.486 140 D N 0.758 121.161 120.400 0.005 0.000 2.400 140 D HA 0.057 4.697 4.640 -0.000 0.000 0.238 140 D C 0.211 176.511 176.300 0.001 0.000 1.157 140 D CA 0.173 54.176 54.000 0.003 0.000 0.889 140 D CB 1.390 42.188 40.800 -0.002 0.000 1.199 140 D HN 0.075 nan 8.370 nan 0.000 0.436 141 V N 2.310 122.223 119.914 -0.001 0.000 2.348 141 V HA 0.197 4.317 4.120 -0.000 0.000 0.270 141 V C 0.217 176.306 176.094 -0.008 0.000 1.037 141 V CA -0.589 61.710 62.300 -0.001 0.000 0.872 141 V CB 1.307 33.133 31.823 0.004 0.000 1.002 141 V HN 0.214 nan 8.190 nan 0.000 0.464 142 V N 5.449 125.359 119.914 -0.007 0.000 2.459 142 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 142 V C -0.145 175.946 176.094 -0.005 0.000 1.029 142 V CA -0.837 61.458 62.300 -0.009 0.000 0.874 142 V CB 1.836 33.652 31.823 -0.013 0.000 0.985 142 V HN 0.929 nan 8.190 nan 0.000 0.438 143 K N 3.861 124.264 120.400 0.005 0.000 2.397 143 K HA 0.670 4.990 4.320 -0.000 0.000 0.253 143 K C -0.851 175.765 176.600 0.026 0.000 0.932 143 K CA -0.470 55.826 56.287 0.015 0.000 0.795 143 K CB 2.164 34.684 32.500 0.034 0.000 1.159 143 K HN 0.739 nan 8.250 nan 0.000 0.424 144 E N 3.859 124.065 120.200 0.010 0.000 2.238 144 E HA 0.336 4.686 4.350 -0.000 0.000 0.267 144 E C -1.267 175.370 176.600 0.062 0.000 0.887 144 E CA -0.986 55.428 56.400 0.023 0.000 0.769 144 E CB 2.298 31.906 29.700 -0.153 0.000 1.187 144 E HN 0.585 nan 8.360 nan 0.000 0.416 145 M N 2.648 122.333 119.600 0.141 0.000 2.142 145 M HA 0.305 4.785 4.480 -0.000 0.000 0.299 145 M C -1.656 174.785 176.300 0.235 0.000 0.960 145 M CA -0.678 54.736 55.300 0.191 0.000 0.920 145 M CB 1.319 34.060 32.600 0.234 0.000 1.541 145 M HN 0.332 nan 8.290 nan 0.000 0.429 146 D N 4.810 125.338 120.400 0.213 0.000 2.389 146 D HA 0.427 5.067 4.640 -0.000 0.000 0.247 146 D C -0.362 176.082 176.300 0.241 0.000 1.128 146 D CA 0.310 54.406 54.000 0.160 0.000 0.884 146 D CB 0.780 41.548 40.800 -0.053 0.000 1.194 146 D HN 0.602 nan 8.370 nan 0.000 0.441 147 I N -1.058 119.629 120.570 0.196 0.000 2.797 147 I HA 0.675 4.845 4.170 -0.000 0.000 0.307 147 I C -0.905 175.279 176.117 0.112 0.000 1.033 147 I CA -0.991 60.464 61.300 0.259 0.000 1.071 147 I CB 1.730 39.908 38.000 0.296 0.000 1.255 147 I HN 0.003 nan 8.210 nan 0.000 0.445 148 V N 4.400 124.385 119.914 0.118 0.000 2.555 148 V HA 0.560 4.679 4.120 -0.000 0.000 0.302 148 V C -0.301 175.774 176.094 -0.031 0.000 1.038 148 V CA -0.644 61.639 62.300 -0.027 0.000 0.887 148 V CB 1.964 33.730 31.823 -0.095 0.000 0.991 148 V HN 0.615 nan 8.190 nan 0.000 0.434 149 V N 4.335 124.248 119.914 -0.003 0.000 2.495 149 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 149 V C -0.550 175.643 176.094 0.164 0.000 1.031 149 V CA -0.623 61.647 62.300 -0.050 0.000 0.871 149 V CB 1.747 33.446 31.823 -0.206 0.000 0.988 149 V HN 0.897 nan 8.190 nan 0.000 0.432 150 H N 1.489 120.527 119.070 -0.052 0.000 2.529 150 H HA 0.576 5.131 4.556 -0.000 0.000 0.348 150 H C -0.621 174.838 175.328 0.219 0.000 1.152 150 H CA -0.740 55.365 56.048 0.096 0.000 1.202 150 H CB 2.151 31.968 29.762 0.092 0.000 1.562 150 H HN 0.559 nan 8.280 nan 0.000 0.515 151 T N 3.653 118.430 114.554 0.372 0.000 2.779 151 T HA 0.333 4.683 4.350 -0.000 0.000 0.280 151 T C -0.137 174.743 174.700 0.299 0.000 0.987 151 T CA -0.726 61.565 62.100 0.318 0.000 0.966 151 T CB 0.667 69.686 68.868 0.251 0.000 0.933 151 T HN 0.208 nan 8.240 nan 0.000 0.442 152 L N 2.275 123.659 121.223 0.268 0.000 2.334 152 L HA 0.699 5.039 4.340 -0.000 0.000 0.275 152 L C 0.309 177.272 176.870 0.156 0.000 1.036 152 L CA -0.613 54.359 54.840 0.219 0.000 0.807 152 L CB 1.724 43.865 42.059 0.136 0.000 1.231 152 L HN 0.593 nan 8.230 nan 0.000 0.438 153 S N -0.075 115.754 115.700 0.216 0.000 2.632 153 S HA 0.682 5.152 4.470 -0.000 0.000 0.289 153 S C -0.642 173.880 174.600 -0.129 0.000 1.115 153 S CA -0.606 57.600 58.200 0.010 0.000 0.889 153 S CB 2.320 65.556 63.200 0.061 0.000 1.116 153 S HN 0.670 nan 8.310 nan 0.000 0.486 154 T N 1.109 115.300 114.554 -0.606 0.000 2.921 154 T HA 0.734 5.084 4.350 -0.000 0.000 0.297 154 T C -2.074 171.995 174.700 -1.052 0.000 1.013 154 T CA -0.299 61.435 62.100 -0.609 0.000 0.990 154 T CB 0.494 69.195 68.868 -0.279 0.000 1.023 154 T HN 0.430 nan 8.240 nan 0.000 0.447 155 Y N 3.073 122.963 120.300 -0.683 0.000 2.553 155 Y HA 0.469 5.019 4.550 -0.000 0.000 0.347 155 Y C -1.584 174.195 175.900 -0.202 0.000 1.019 155 Y CA -1.952 55.848 58.100 -0.499 0.000 1.032 155 Y CB 1.510 39.532 38.460 -0.730 0.000 1.284 155 Y HN 0.427 nan 8.280 nan 0.000 0.466 156 P HA -0.284 nan 4.420 nan 0.000 0.224 156 P C -0.787 176.549 177.300 0.060 0.000 1.031 156 P CA 2.008 65.127 63.100 0.032 0.000 1.031 156 P CB 0.167 31.880 31.700 0.022 0.000 0.742 157 E N -0.290 119.973 120.200 0.106 0.000 2.261 157 E HA 0.293 4.643 4.350 -0.000 0.000 0.239 157 E C 0.348 176.984 176.600 0.060 0.000 0.991 157 E CA -0.567 55.907 56.400 0.123 0.000 0.847 157 E CB -0.192 29.670 29.700 0.270 0.000 1.223 157 E HN 0.231 nan 8.360 nan 0.000 0.446 158 L N 0.113 121.346 121.223 0.018 0.000 2.456 158 L HA 0.175 4.515 4.340 -0.000 0.000 0.266 158 L C -0.211 176.642 176.870 -0.028 0.000 1.258 158 L CA 0.061 54.898 54.840 -0.005 0.000 0.823 158 L CB 0.518 42.566 42.059 -0.019 0.000 1.100 158 L HN 0.234 nan 8.230 nan 0.000 0.531 159 N N -0.554 118.127 118.700 -0.031 0.000 2.335 159 N HA 0.603 5.343 4.740 -0.000 0.000 0.304 159 N C -1.511 173.962 175.510 -0.061 0.000 1.135 159 N CA -0.251 52.769 53.050 -0.049 0.000 0.817 159 N CB 1.771 40.242 38.487 -0.027 0.000 1.294 159 N HN 0.816 nan 8.380 nan 0.000 0.497 160 S N -0.468 115.180 115.700 -0.086 0.000 2.240 160 S HA 0.027 4.497 4.470 -0.000 0.000 0.234 160 S C -0.377 174.139 174.600 -0.141 0.000 0.850 160 S CA -1.066 57.076 58.200 -0.097 0.000 1.015 160 S CB -0.228 62.918 63.200 -0.091 0.000 1.268 160 S HN 0.589 nan 8.310 nan 0.000 0.384 161 S N 4.262 119.878 115.700 -0.140 0.000 2.817 161 S HA 0.169 4.639 4.470 -0.000 0.000 0.333 161 S C 0.419 174.848 174.600 -0.286 0.000 1.227 161 S CA -0.150 57.930 58.200 -0.199 0.000 1.027 161 S CB -0.473 62.639 63.200 -0.147 0.000 0.732 161 S HN 0.745 nan 8.310 nan 0.000 0.499 162 I N 3.125 123.396 120.570 -0.498 0.000 2.493 162 I HA 0.525 4.695 4.170 -0.000 0.000 0.298 162 I C 0.218 175.956 176.117 -0.631 0.000 0.998 162 I CA -0.714 60.217 61.300 -0.615 0.000 1.137 162 I CB 1.578 38.981 38.000 -0.995 0.000 1.310 162 I HN 0.730 nan 8.210 nan 0.000 0.445 163 K N 7.062 127.260 120.400 -0.336 0.000 2.426 163 K HA 0.758 5.078 4.320 -0.000 0.000 0.251 163 K C -0.786 175.797 176.600 -0.029 0.000 0.941 163 K CA -0.735 55.444 56.287 -0.179 0.000 0.808 163 K CB 3.360 35.791 32.500 -0.115 0.000 1.265 163 K HN 0.726 nan 8.250 nan 0.000 0.432 164 M N -0.605 119.046 119.600 0.086 0.000 2.631 164 M HA 0.545 5.025 4.480 -0.000 0.000 0.288 164 M C -1.074 175.325 176.300 0.165 0.000 1.260 164 M CA -0.666 54.722 55.300 0.146 0.000 0.842 164 M CB 2.848 35.582 32.600 0.223 0.000 1.743 164 M HN 0.640 nan 8.290 nan 0.000 0.461 165 E N 0.487 120.780 120.200 0.156 0.000 2.456 165 E HA 0.843 5.193 4.350 -0.000 0.000 0.276 165 E C -1.803 174.888 176.600 0.151 0.000 0.981 165 E CA -1.127 55.377 56.400 0.173 0.000 0.814 165 E CB 2.982 32.814 29.700 0.221 0.000 1.382 165 E HN 0.571 nan 8.360 nan 0.000 0.459 166 V N -0.409 119.589 119.914 0.140 0.000 3.048 166 V HA 0.683 4.803 4.120 -0.000 0.000 0.303 166 V C -0.216 175.849 176.094 -0.049 0.000 1.214 166 V CA 0.751 63.094 62.300 0.073 0.000 0.984 166 V CB 1.504 33.390 31.823 0.105 0.000 1.054 166 V HN 1.240 nan 8.190 nan 0.000 0.430 167 G N 4.361 113.058 108.800 -0.173 0.000 2.466 167 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.316 167 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.316 167 G C -1.239 173.448 174.900 -0.354 0.000 1.270 167 G CA -0.268 44.572 45.100 -0.432 0.000 0.982 167 G HN 1.047 nan 8.290 nan 0.000 0.506 168 I N 0.942 121.315 120.570 -0.328 0.000 2.410 168 I HA 0.324 4.494 4.170 -0.000 0.000 0.286 168 I C 0.622 176.602 176.117 -0.229 0.000 1.009 168 I CA -0.610 60.552 61.300 -0.230 0.000 1.111 168 I CB 1.773 39.737 38.000 -0.061 0.000 1.262 168 I HN 0.762 nan 8.210 nan 0.000 0.443 169 E N 5.446 125.482 120.200 -0.272 0.000 2.708 169 E HA -0.165 4.185 4.350 -0.000 0.000 0.260 169 E C -0.290 176.348 176.600 0.064 0.000 0.937 169 E CA 0.671 57.073 56.400 0.003 0.000 0.953 169 E CB 0.295 30.015 29.700 0.034 0.000 0.915 169 E HN 0.628 nan 8.360 nan 0.000 0.487 170 D N 1.414 121.893 120.400 0.131 0.000 3.076 170 D HA -0.231 4.409 4.640 -0.000 0.000 0.218 170 D C -0.252 176.081 176.300 0.056 0.000 1.156 170 D CA 1.103 55.149 54.000 0.078 0.000 0.921 170 D CB -1.454 39.376 40.800 0.050 0.000 1.113 170 D HN 0.420 nan 8.370 nan 0.000 0.418 171 C N -1.125 118.208 119.300 0.055 0.000 3.264 171 C HA 0.607 5.067 4.460 -0.000 0.000 0.140 171 C C -0.791 174.219 174.990 0.034 0.000 2.638 171 C CA -0.008 59.030 59.018 0.033 0.000 0.942 171 C CB -0.140 27.608 27.740 0.013 0.000 1.355 171 C HN 0.261 nan 8.230 nan 0.000 0.690 172 L N 2.208 123.427 121.223 -0.007 0.000 2.415 172 L HA 0.612 4.952 4.340 -0.000 0.000 0.268 172 L C -0.994 175.849 176.870 -0.046 0.000 0.984 172 L CA 0.060 54.885 54.840 -0.024 0.000 0.853 172 L CB 0.602 42.608 42.059 -0.087 0.000 1.215 172 L HN 0.657 nan 8.230 nan 0.000 0.419 173 H N 4.412 123.445 119.070 -0.061 0.000 2.877 173 H HA 0.704 5.260 4.556 0.000 0.000 0.347 173 H C -1.551 173.763 175.328 -0.025 0.000 1.042 173 H CA -0.769 55.242 56.048 -0.062 0.000 1.276 173 H CB 1.624 31.370 29.762 -0.028 0.000 1.681 173 H HN 0.620 nan 8.280 nan 0.000 0.521 174 I N 3.326 124.011 120.570 0.192 0.000 2.730 174 I HA 0.213 4.382 4.170 -0.000 0.000 0.298 174 I C -0.771 175.374 176.117 0.047 0.000 1.089 174 I CA -0.374 60.922 61.300 -0.007 0.000 1.041 174 I CB 2.310 40.248 38.000 -0.105 0.000 1.235 174 I HN 0.617 nan 8.210 nan 0.000 0.423 175 E N 4.365 124.573 120.200 0.014 0.000 2.248 175 E HA 0.467 4.816 4.350 -0.000 0.000 0.267 175 E C -1.917 174.819 176.600 0.226 0.000 0.877 175 E CA -0.624 55.840 56.400 0.108 0.000 0.759 175 E CB 1.708 31.431 29.700 0.038 0.000 1.182 175 E HN 0.367 nan 8.360 nan 0.000 0.418 176 F N 3.478 123.469 119.950 0.068 0.000 2.444 176 F HA 0.422 4.949 4.527 -0.000 0.000 0.342 176 F C -0.866 175.030 175.800 0.160 0.000 1.121 176 F CA -1.034 57.013 58.000 0.078 0.000 0.997 176 F CB 1.419 40.452 39.000 0.056 0.000 1.130 176 F HN 0.522 nan 8.300 nan 0.000 0.454 177 E N 6.398 126.479 120.200 -0.199 0.000 2.212 177 E HA 0.497 4.847 4.350 -0.000 0.000 0.268 177 E C -1.886 174.407 176.600 -0.511 0.000 0.902 177 E CA -0.600 55.614 56.400 -0.311 0.000 0.779 177 E CB 1.940 31.652 29.700 0.021 0.000 1.172 177 E HN 0.653 nan 8.360 nan 0.000 0.409 178 Y N 0.877 120.861 120.300 -0.526 0.000 2.655 178 Y HA 0.349 4.899 4.550 -0.000 0.000 0.336 178 Y C 0.297 176.113 175.900 -0.140 0.000 1.154 178 Y CA -0.803 57.082 58.100 -0.358 0.000 1.055 178 Y CB 0.551 38.749 38.460 -0.438 0.000 1.295 178 Y HN 0.562 nan 8.280 nan 0.000 0.465 179 N N 0.557 119.322 118.700 0.108 0.000 2.333 179 N HA 0.130 4.870 4.740 -0.000 0.000 0.178 179 N C -0.667 174.800 175.510 -0.071 0.000 1.018 179 N CA 0.291 53.344 53.050 0.005 0.000 0.882 179 N CB 0.292 38.808 38.487 0.049 0.000 0.984 179 N HN 0.537 nan 8.380 nan 0.000 0.434 180 K N -0.412 119.967 120.400 -0.036 0.000 2.482 180 K HA 0.250 4.570 4.320 -0.000 0.000 0.257 180 K C -0.346 176.181 176.600 -0.121 0.000 0.969 180 K CA -0.634 55.489 56.287 -0.273 0.000 0.842 180 K CB 1.982 34.097 32.500 -0.642 0.000 1.359 180 K HN 0.059 nan 8.250 nan 0.000 0.441 181 S N 0.362 115.979 115.700 -0.137 0.000 2.575 181 S HA 0.104 4.574 4.470 -0.000 0.000 0.215 181 S C 0.032 174.597 174.600 -0.058 0.000 0.966 181 S CA 0.023 58.223 58.200 0.000 0.000 0.911 181 S CB -0.145 63.026 63.200 -0.047 0.000 0.780 181 S HN 0.463 nan 8.310 nan 0.000 0.514 182 K N 0.035 120.282 120.400 -0.254 0.000 2.469 182 K HA 0.585 4.904 4.320 -0.000 0.000 0.254 182 K C -1.999 174.441 176.600 -0.267 0.000 0.939 182 K CA -0.651 55.543 56.287 -0.154 0.000 0.812 182 K CB 1.800 34.093 32.500 -0.345 0.000 1.301 182 K HN 0.184 nan 8.250 nan 0.000 0.433 183 Y N -0.036 120.357 120.300 0.154 0.000 2.544 183 Y HA 0.185 4.735 4.550 -0.000 0.000 0.342 183 Y C 0.020 175.588 175.900 -0.553 0.000 1.062 183 Y CA -1.073 56.968 58.100 -0.098 0.000 1.023 183 Y CB 1.559 39.898 38.460 -0.202 0.000 1.308 183 Y HN 0.736 nan 8.280 nan 0.000 0.457 184 H N -0.039 118.597 119.070 -0.722 0.000 2.509 184 H HA 0.411 4.967 4.556 -0.000 0.000 0.359 184 H C 0.365 175.421 175.328 -0.453 0.000 1.253 184 H CA -0.870 54.496 56.048 -1.137 0.000 1.373 184 H CB 0.702 29.584 29.762 -1.467 0.000 1.555 184 H HN 0.674 nan 8.280 nan 0.000 0.586 185 L N -0.404 120.740 121.223 -0.131 0.000 2.456 185 L HA -0.007 4.333 4.340 -0.000 0.000 0.224 185 L C 1.045 177.927 176.870 0.020 0.000 1.148 185 L CA 1.231 56.028 54.840 -0.071 0.000 0.825 185 L CB -0.316 41.715 42.059 -0.048 0.000 0.937 185 L HN 0.645 nan 8.230 nan 0.000 0.450 186 K N -1.339 119.172 120.400 0.184 0.000 2.414 186 K HA 0.124 4.444 4.320 -0.000 0.000 0.204 186 K C 0.215 176.884 176.600 0.115 0.000 1.026 186 K CA -0.325 56.062 56.287 0.167 0.000 1.108 186 K CB 0.458 33.072 32.500 0.190 0.000 0.855 186 K HN 0.028 nan 8.250 nan 0.000 0.517 187 D N 0.621 120.864 120.400 -0.262 0.000 2.372 187 D HA 0.107 4.747 4.640 -0.000 0.000 0.243 187 D C -0.542 175.679 176.300 -0.133 0.000 1.297 187 D CA 0.078 53.825 54.000 -0.421 0.000 0.958 187 D CB 1.054 41.435 40.800 -0.699 0.000 1.114 187 D HN -0.265 nan 8.370 nan 0.000 0.496 188 V N 1.745 121.593 119.914 -0.109 0.000 2.588 188 V HA 0.328 4.448 4.120 -0.000 0.000 0.304 188 V C 0.097 176.067 176.094 -0.208 0.000 1.042 188 V CA -0.740 61.422 62.300 -0.229 0.000 0.877 188 V CB 1.716 33.354 31.823 -0.310 0.000 0.996 188 V HN 0.340 nan 8.190 nan 0.000 0.425 189 I N 4.780 125.120 120.570 -0.383 0.000 2.337 189 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 189 I C -0.443 175.583 176.117 -0.151 0.000 1.046 189 I CA -0.343 60.737 61.300 -0.367 0.000 1.324 189 I CB 1.312 38.979 38.000 -0.555 0.000 1.409 189 I HN 0.287 nan 8.210 nan 0.000 0.494 190 V N 6.334 126.256 119.914 0.013 0.000 2.370 190 V HA 0.813 4.933 4.120 -0.000 0.000 0.283 190 V C 0.525 176.647 176.094 0.047 0.000 1.023 190 V CA -0.228 62.071 62.300 -0.001 0.000 0.857 190 V CB 1.003 32.833 31.823 0.012 0.000 0.985 190 V HN 0.981 nan 8.190 nan 0.000 0.443 191 G N 3.924 112.748 108.800 0.040 0.000 2.706 191 G HA2 0.699 4.659 3.960 -0.000 0.000 0.307 191 G HA3 0.699 4.659 3.960 -0.000 0.000 0.307 191 G C -1.671 173.266 174.900 0.061 0.000 1.307 191 G CA -0.686 44.441 45.100 0.045 0.000 0.790 191 G HN 0.588 nan 8.290 nan 0.000 0.503 192 K N -0.237 120.200 120.400 0.061 0.000 2.523 192 K HA 0.514 4.834 4.320 -0.000 0.000 0.257 192 K C -1.246 175.306 176.600 -0.080 0.000 0.932 192 K CA -0.789 55.431 56.287 -0.113 0.000 0.812 192 K CB 2.032 34.321 32.500 -0.351 0.000 1.326 192 K HN 0.295 nan 8.250 nan 0.000 0.433 193 I N 4.419 124.866 120.570 -0.205 0.000 2.342 193 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 193 I C -0.694 175.114 176.117 -0.516 0.000 1.010 193 I CA -0.389 60.757 61.300 -0.257 0.000 1.308 193 I CB 0.518 38.313 38.000 -0.341 0.000 1.400 193 I HN 0.562 nan 8.210 nan 0.000 0.488 194 Y N 5.523 125.690 120.300 -0.223 0.000 2.352 194 Y HA 0.401 4.951 4.550 -0.000 0.000 0.339 194 Y C -0.231 175.460 175.900 -0.349 0.000 0.992 194 Y CA -0.661 57.323 58.100 -0.193 0.000 1.100 194 Y CB 1.360 39.765 38.460 -0.092 0.000 1.192 194 Y HN 0.276 nan 8.280 nan 0.000 0.458 195 F N 3.997 124.022 119.950 0.125 0.000 2.335 195 F HA 0.267 4.794 4.527 -0.000 0.000 0.365 195 F C 0.785 176.603 175.800 0.030 0.000 1.122 195 F CA -0.371 57.664 58.000 0.058 0.000 1.151 195 F CB 0.425 39.446 39.000 0.035 0.000 1.282 195 F HN 0.479 nan 8.300 nan 0.000 0.513 196 L N 0.815 122.083 121.223 0.074 0.000 2.131 196 L HA 0.078 4.418 4.340 -0.000 0.000 0.206 196 L C 0.315 177.214 176.870 0.048 0.000 1.087 196 L CA 0.697 55.521 54.840 -0.028 0.000 0.767 196 L CB -0.342 41.529 42.059 -0.314 0.000 0.917 196 L HN 0.398 nan 8.230 nan 0.000 0.441 197 S N -1.014 114.752 115.700 0.110 0.000 2.546 197 S HA 0.470 4.939 4.470 -0.000 0.000 0.272 197 S C -0.348 174.326 174.600 0.123 0.000 1.140 197 S CA -0.569 57.698 58.200 0.111 0.000 0.920 197 S CB 2.782 66.047 63.200 0.108 0.000 1.083 197 S HN -0.155 nan 8.310 nan 0.000 0.476 198 V N 2.505 122.469 119.914 0.084 0.000 2.666 198 V HA 0.269 4.389 4.120 -0.000 0.000 0.306 198 V C 0.691 176.806 176.094 0.034 0.000 1.156 198 V CA -0.401 61.935 62.300 0.062 0.000 1.274 198 V CB 0.376 32.210 31.823 0.019 0.000 1.536 198 V HN 0.774 nan 8.190 nan 0.000 0.640 199 E N 1.125 121.349 120.200 0.039 0.000 2.274 199 E HA 0.134 4.484 4.350 -0.000 0.000 0.194 199 E C 0.562 177.180 176.600 0.030 0.000 0.996 199 E CA 0.828 57.246 56.400 0.030 0.000 0.840 199 E CB 0.612 30.331 29.700 0.031 0.000 0.772 199 E HN 0.595 nan 8.360 nan 0.000 0.491 200 I N 1.549 122.140 120.570 0.036 0.000 2.493 200 I HA 0.145 4.315 4.170 -0.000 0.000 0.298 200 I C 0.353 176.496 176.117 0.042 0.000 0.998 200 I CA -1.095 60.231 61.300 0.043 0.000 1.137 200 I CB 1.422 39.459 38.000 0.061 0.000 1.310 200 I HN -0.375 nan 8.210 nan 0.000 0.445 201 K N 5.185 125.609 120.400 0.039 0.000 2.355 201 K HA 0.377 4.697 4.320 -0.000 0.000 0.270 201 K C -0.435 176.200 176.600 0.059 0.000 1.003 201 K CA -0.015 56.293 56.287 0.036 0.000 0.957 201 K CB 0.669 33.187 32.500 0.028 0.000 0.939 201 K HN 0.471 nan 8.250 nan 0.000 0.482 202 I N 2.877 123.482 120.570 0.059 0.000 2.315 202 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 202 I C 1.639 177.811 176.117 0.092 0.000 1.006 202 I CA -0.150 61.203 61.300 0.090 0.000 1.265 202 I CB 1.221 39.283 38.000 0.104 0.000 1.387 202 I HN 0.583 nan 8.210 nan 0.000 0.475 203 K N 4.827 125.299 120.400 0.119 0.000 2.098 203 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 203 K C 0.083 176.798 176.600 0.193 0.000 1.051 203 K CA 1.003 57.367 56.287 0.129 0.000 0.957 203 K CB 0.380 32.953 32.500 0.122 0.000 0.738 203 K HN 0.689 nan 8.250 nan 0.000 0.447 204 H N -1.082 118.041 119.070 0.088 0.000 3.064 204 H HA 0.439 4.995 4.556 -0.000 0.000 0.352 204 H C -1.878 173.516 175.328 0.109 0.000 1.260 204 H CA -0.718 55.383 56.048 0.089 0.000 1.160 204 H CB 1.451 31.261 29.762 0.080 0.000 1.879 204 H HN 0.048 nan 8.280 nan 0.000 0.544 205 M N 3.453 122.667 119.600 -0.643 0.000 2.365 205 M HA 0.349 4.829 4.480 -0.000 0.000 0.288 205 M C -2.069 173.960 176.300 -0.451 0.000 1.152 205 M CA -0.219 54.876 55.300 -0.343 0.000 0.948 205 M CB 2.129 34.675 32.600 -0.091 0.000 1.729 205 M HN 0.856 nan 8.290 nan 0.000 0.487 206 E N 4.072 124.141 120.200 -0.219 0.000 2.423 206 E HA 0.638 4.988 4.350 -0.000 0.000 0.280 206 E C -1.753 174.779 176.600 -0.113 0.000 1.030 206 E CA -0.984 55.347 56.400 -0.115 0.000 0.812 206 E CB 2.069 31.767 29.700 -0.003 0.000 1.313 206 E HN 0.668 nan 8.360 nan 0.000 0.456 207 I N 1.528 122.023 120.570 -0.125 0.000 2.436 207 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 207 I C -1.021 175.025 176.117 -0.118 0.000 1.010 207 I CA -0.928 60.235 61.300 -0.229 0.000 1.098 207 I CB 1.613 39.319 38.000 -0.491 0.000 1.266 207 I HN 0.413 nan 8.210 nan 0.000 0.434 208 D N 6.613 126.950 120.400 -0.106 0.000 2.269 208 D HA 0.545 5.185 4.640 -0.000 0.000 0.244 208 D C -0.346 175.904 176.300 -0.083 0.000 0.992 208 D CA -0.268 53.685 54.000 -0.078 0.000 0.894 208 D CB 2.865 43.624 40.800 -0.069 0.000 1.248 208 D HN 0.281 nan 8.370 nan 0.000 0.468 209 I N 2.054 122.565 120.570 -0.097 0.000 2.312 209 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 209 I C -0.038 176.075 176.117 -0.007 0.000 1.008 209 I CA -0.452 60.807 61.300 -0.068 0.000 1.226 209 I CB 0.832 38.738 38.000 -0.156 0.000 1.371 209 I HN 0.070 nan 8.210 nan 0.000 0.468 210 I N 6.549 127.161 120.570 0.069 0.000 2.433 210 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 210 I C -0.110 176.076 176.117 0.114 0.000 1.001 210 I CA -0.798 60.542 61.300 0.067 0.000 1.119 210 I CB 2.027 40.036 38.000 0.016 0.000 1.289 210 I HN 0.506 nan 8.210 nan 0.000 0.438 211 K N 7.091 127.504 120.400 0.022 0.000 2.240 211 K HA 0.497 4.817 4.320 -0.000 0.000 0.271 211 K C -0.832 175.710 176.600 -0.096 0.000 1.018 211 K CA -0.626 55.548 56.287 -0.189 0.000 0.874 211 K CB 0.896 33.312 32.500 -0.140 0.000 1.098 211 K HN 0.595 nan 8.250 nan 0.000 0.458 212 R N 3.470 123.921 120.500 -0.080 0.000 2.360 212 R HA 0.134 4.474 4.340 -0.000 0.000 0.318 212 R C -0.814 175.488 176.300 0.004 0.000 0.950 212 R CA -0.593 55.514 56.100 0.011 0.000 0.837 212 R CB 1.650 31.993 30.300 0.072 0.000 1.165 212 R HN 0.624 nan 8.270 nan 0.000 0.458 213 E N 2.883 123.105 120.200 0.036 0.000 2.109 213 E HA 0.175 4.525 4.350 -0.000 0.000 0.278 213 E C -1.002 175.642 176.600 0.073 0.000 0.954 213 E CA -0.357 56.081 56.400 0.063 0.000 0.779 213 E CB 1.219 30.982 29.700 0.106 0.000 1.093 213 E HN 0.348 nan 8.360 nan 0.000 0.401 214 T N 3.710 118.303 114.554 0.065 0.000 2.770 214 T HA 0.347 4.697 4.350 -0.000 0.000 0.283 214 T C -0.637 174.079 174.700 0.026 0.000 0.988 214 T CA -0.474 61.626 62.100 0.001 0.000 0.957 214 T CB 1.554 70.438 68.868 0.026 0.000 0.930 214 T HN 0.306 nan 8.240 nan 0.000 0.443 215 T N 2.400 116.944 114.554 -0.017 0.000 2.861 215 T HA 0.789 5.139 4.350 -0.000 0.000 0.287 215 T C 0.277 175.024 174.700 0.078 0.000 1.003 215 T CA -0.124 62.023 62.100 0.078 0.000 0.977 215 T CB 1.538 70.461 68.868 0.092 0.000 0.996 215 T HN 1.132 nan 8.240 nan 0.000 0.448 216 G N 1.700 110.547 108.800 0.079 0.000 2.592 216 G HA2 0.157 4.117 3.960 -0.000 0.000 0.684 216 G HA3 0.157 4.117 3.960 -0.000 0.000 0.684 216 G C 0.086 174.985 174.900 -0.002 0.000 1.291 216 G CA 0.420 45.563 45.100 0.072 0.000 0.891 216 G HN 1.138 nan 8.290 nan 0.000 0.544 217 T N -3.513 111.036 114.554 -0.008 0.000 3.384 217 T HA 0.544 4.894 4.350 -0.000 0.000 0.151 217 T C 2.323 177.008 174.700 -0.026 0.000 0.896 217 T CA 1.431 63.516 62.100 -0.026 0.000 0.896 217 T CB -0.285 68.567 68.868 -0.026 0.000 1.319 217 T HN 2.114 nan 8.240 nan 0.000 0.293 218 G N 3.276 112.071 108.800 -0.009 0.000 2.806 218 G HA2 0.001 3.961 3.960 -0.000 0.000 0.214 218 G HA3 0.001 3.961 3.960 -0.000 0.000 0.214 218 G C -0.337 174.555 174.900 -0.014 0.000 1.331 218 G CA 1.638 46.736 45.100 -0.004 0.000 0.807 218 G HN 0.604 nan 8.290 nan 0.000 0.644 219 P HA 0.100 nan 4.420 nan 0.000 0.213 219 P C 0.194 177.450 177.300 -0.074 0.000 1.169 219 P CA 0.678 63.764 63.100 -0.023 0.000 0.885 219 P CB 0.176 31.878 31.700 0.004 0.000 0.779 220 N N -0.866 117.772 118.700 -0.102 0.000 2.238 220 N HA 0.380 5.120 4.740 -0.000 0.000 0.302 220 N C -1.259 174.018 175.510 -0.387 0.000 1.072 220 N CA -0.481 52.394 53.050 -0.291 0.000 0.792 220 N CB 2.668 40.924 38.487 -0.385 0.000 1.425 220 N HN -0.255 nan 8.380 nan 0.000 0.478 221 V N 2.011 121.608 119.914 -0.528 0.000 2.555 221 V HA 0.498 4.618 4.120 -0.000 0.000 0.302 221 V C -1.027 174.559 176.094 -0.847 0.000 1.038 221 V CA -0.617 61.387 62.300 -0.493 0.000 0.887 221 V CB 0.918 32.576 31.823 -0.275 0.000 0.991 221 V HN 0.518 nan 8.190 nan 0.000 0.434 222 Y N 2.463 122.489 120.300 -0.457 0.000 2.509 222 Y HA 0.679 5.229 4.550 0.000 0.000 0.341 222 Y C 0.262 175.818 175.900 -0.573 0.000 1.038 222 Y CA -0.761 57.102 58.100 -0.395 0.000 1.089 222 Y CB 1.870 40.175 38.460 -0.258 0.000 1.241 222 Y HN 0.583 nan 8.280 nan 0.000 0.468 223 H N 1.141 120.278 119.070 0.112 0.000 2.771 223 H HA 0.404 4.960 4.556 -0.000 0.000 0.361 223 H C -1.452 173.917 175.328 0.068 0.000 1.108 223 H CA -0.903 55.182 56.048 0.061 0.000 1.201 223 H CB 2.696 32.462 29.762 0.006 0.000 1.681 223 H HN 0.625 nan 8.280 nan 0.000 0.534 224 E N 2.769 123.061 120.200 0.153 0.000 2.263 224 E HA 0.249 4.599 4.350 -0.000 0.000 0.268 224 E C -1.286 175.355 176.600 0.067 0.000 0.884 224 E CA -0.738 55.724 56.400 0.103 0.000 0.766 224 E CB 1.157 30.910 29.700 0.088 0.000 1.196 224 E HN 0.470 nan 8.360 nan 0.000 0.416 225 N N 3.415 122.141 118.700 0.042 0.000 2.361 225 N HA 0.358 5.098 4.740 -0.000 0.000 0.302 225 N C -1.467 174.051 175.510 0.013 0.000 1.074 225 N CA -0.595 52.462 53.050 0.012 0.000 0.850 225 N CB 1.650 40.125 38.487 -0.020 0.000 1.228 225 N HN 0.497 nan 8.380 nan 0.000 0.491 226 D N 0.542 120.948 120.400 0.010 0.000 2.686 226 D HA 0.197 4.837 4.640 -0.000 0.000 0.249 226 D C -1.027 175.281 176.300 0.014 0.000 1.260 226 D CA -0.265 53.748 54.000 0.021 0.000 0.910 226 D CB 1.136 41.961 40.800 0.042 0.000 1.323 226 D HN 0.196 nan 8.370 nan 0.000 0.561 227 T N 5.496 120.051 114.554 0.002 0.000 2.727 227 T HA 0.132 4.482 4.350 -0.000 0.000 0.295 227 T C 1.789 176.484 174.700 -0.009 0.000 0.915 227 T CA -0.475 61.618 62.100 -0.012 0.000 1.066 227 T CB 0.549 69.403 68.868 -0.023 0.000 0.891 227 T HN 0.323 nan 8.240 nan 0.000 0.516 228 I N 1.913 122.463 120.570 -0.033 0.000 2.339 228 I HA 0.208 4.378 4.170 -0.000 0.000 0.245 228 I C 1.404 177.386 176.117 -0.225 0.000 1.096 228 I CA 0.608 61.861 61.300 -0.078 0.000 1.408 228 I CB -0.964 36.977 38.000 -0.098 0.000 1.092 228 I HN 0.564 nan 8.210 nan 0.000 0.423 229 A N 0.856 123.490 122.820 -0.311 0.000 2.414 229 A HA 0.603 4.923 4.320 -0.000 0.000 0.306 229 A C -0.242 177.278 177.584 -0.106 0.000 1.054 229 A CA -0.551 51.288 52.037 -0.329 0.000 0.724 229 A CB 1.770 20.322 19.000 -0.747 0.000 1.267 229 A HN 0.132 nan 8.150 nan 0.000 0.418 230 K N 2.044 122.443 120.400 -0.002 0.000 2.616 230 K HA 0.353 4.673 4.320 -0.000 0.000 0.241 230 K C -2.029 174.618 176.600 0.079 0.000 0.961 230 K CA -0.306 56.001 56.287 0.033 0.000 0.942 230 K CB 0.914 33.435 32.500 0.035 0.000 1.153 230 K HN 0.748 nan 8.250 nan 0.000 0.452 231 Y N 4.217 124.490 120.300 -0.044 0.000 2.518 231 Y HA 0.178 4.728 4.550 -0.000 0.000 0.344 231 Y C -0.428 175.438 175.900 -0.058 0.000 0.982 231 Y CA -0.453 57.623 58.100 -0.039 0.000 1.234 231 Y CB 0.673 39.088 38.460 -0.075 0.000 1.114 231 Y HN 0.489 nan 8.280 nan 0.000 0.515 232 E N 5.591 125.797 120.200 0.010 0.000 2.313 232 E HA 0.134 4.484 4.350 -0.000 0.000 0.276 232 E C -0.791 175.850 176.600 0.069 0.000 1.031 232 E CA -0.725 55.695 56.400 0.034 0.000 0.857 232 E CB 1.574 31.305 29.700 0.051 0.000 1.040 232 E HN 0.509 nan 8.360 nan 0.000 0.408 233 I N 3.616 124.216 120.570 0.050 0.000 2.496 233 I HA 0.004 4.174 4.170 -0.000 0.000 0.285 233 I C 0.655 176.803 176.117 0.050 0.000 1.080 233 I CA 0.207 61.561 61.300 0.091 0.000 1.404 233 I CB 0.437 38.474 38.000 0.062 0.000 1.403 233 I HN 0.513 nan 8.210 nan 0.000 0.539 234 M N 4.346 123.988 119.600 0.070 0.000 2.240 234 M HA 0.308 4.788 4.480 -0.000 0.000 0.333 234 M C -0.436 175.889 176.300 0.042 0.000 1.110 234 M CA -0.309 55.017 55.300 0.044 0.000 1.173 234 M CB 0.034 32.657 32.600 0.038 0.000 1.458 234 M HN 0.428 nan 8.290 nan 0.000 0.458 235 D N 2.080 122.502 120.400 0.037 0.000 2.658 235 D HA 0.395 5.035 4.640 -0.000 0.000 0.230 235 D C 0.176 176.485 176.300 0.014 0.000 1.118 235 D CA 1.552 55.571 54.000 0.031 0.000 0.848 235 D CB 0.253 41.069 40.800 0.028 0.000 1.160 235 D HN 0.931 nan 8.370 nan 0.000 0.497 236 G N -0.112 108.688 108.800 -0.000 0.000 2.451 236 G HA2 0.593 4.553 3.960 -0.000 0.000 0.292 236 G HA3 0.593 4.553 3.960 -0.000 0.000 0.292 236 G C -1.798 173.067 174.900 -0.059 0.000 1.427 236 G CA -0.464 44.617 45.100 -0.031 0.000 0.792 236 G HN 0.547 nan 8.290 nan 0.000 0.498 237 A N 1.657 124.423 122.820 -0.090 0.000 2.978 237 A HA 0.752 5.072 4.320 -0.000 0.000 0.341 237 A C -1.872 175.594 177.584 -0.197 0.000 1.105 237 A CA -1.156 50.813 52.037 -0.113 0.000 0.819 237 A CB 0.177 19.136 19.000 -0.069 0.000 1.080 237 A HN 0.545 nan 8.150 nan 0.000 0.476 238 P HA 0.369 nan 4.420 nan 0.000 0.269 238 P C -0.045 176.996 177.300 -0.431 0.000 1.215 238 P CA 0.130 62.852 63.100 -0.631 0.000 0.780 238 P CB 1.252 31.979 31.700 -1.622 0.000 0.898 239 V N -0.700 119.027 119.914 -0.312 0.000 3.074 239 V HA 0.547 4.667 4.120 -0.000 0.000 0.314 239 V C 0.406 176.474 176.094 -0.043 0.000 1.117 239 V CA -1.685 60.532 62.300 -0.139 0.000 1.014 239 V CB 1.519 33.299 31.823 -0.072 0.000 1.057 239 V HN 0.591 nan 8.190 nan 0.000 0.438 240 R N 0.970 121.484 120.500 0.023 0.000 2.481 240 R HA 0.309 4.649 4.340 -0.000 0.000 0.291 240 R C 1.317 177.666 176.300 0.082 0.000 0.934 240 R CA 1.793 57.940 56.100 0.079 0.000 1.116 240 R CB -0.352 29.979 30.300 0.051 0.000 0.895 240 R HN 2.025 nan 8.270 nan 0.000 0.410 241 G N 2.608 111.487 108.800 0.132 0.000 2.234 241 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.235 241 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.235 241 G C -0.010 174.988 174.900 0.164 0.000 0.997 241 G CA 0.194 45.368 45.100 0.124 0.000 0.623 241 G HN 0.640 nan 8.290 nan 0.000 0.514 242 E N 0.350 120.658 120.200 0.181 0.000 2.371 242 E HA 0.617 4.967 4.350 -0.000 0.000 0.257 242 E C -0.244 176.554 176.600 0.330 0.000 1.134 242 E CA 0.323 56.838 56.400 0.192 0.000 0.919 242 E CB 1.187 30.927 29.700 0.068 0.000 1.025 242 E HN 0.121 nan 8.360 nan 0.000 0.438 243 S N 0.387 116.213 115.700 0.210 0.000 2.536 243 S HA 0.519 4.989 4.470 -0.000 0.000 0.271 243 S C -1.252 173.372 174.600 0.039 0.000 1.134 243 S CA -0.610 57.611 58.200 0.036 0.000 0.897 243 S CB 0.725 63.887 63.200 -0.064 0.000 1.094 243 S HN 0.325 nan 8.310 nan 0.000 0.473 244 I N 4.028 124.564 120.570 -0.057 0.000 2.447 244 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 244 I C -2.586 173.474 176.117 -0.096 0.000 1.023 244 I CA -2.433 58.857 61.300 -0.017 0.000 1.083 244 I CB 2.449 40.486 38.000 0.062 0.000 1.245 244 I HN 0.347 nan 8.210 nan 0.000 0.434 245 P HA 0.317 nan 4.420 nan 0.000 0.280 245 P C -0.983 176.276 177.300 -0.069 0.000 1.244 245 P CA -0.197 62.870 63.100 -0.056 0.000 0.784 245 P CB 0.830 32.523 31.700 -0.011 0.000 0.913 246 I N 3.786 124.297 120.570 -0.099 0.000 2.465 246 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 246 I C 0.380 176.400 176.117 -0.161 0.000 1.014 246 I CA -0.587 60.569 61.300 -0.240 0.000 1.093 246 I CB 1.850 39.673 38.000 -0.296 0.000 1.267 246 I HN 0.283 nan 8.210 nan 0.000 0.431 247 R N 6.229 126.633 120.500 -0.159 0.000 2.473 247 R HA 0.633 4.973 4.340 -0.000 0.000 0.303 247 R C -1.272 174.906 176.300 -0.204 0.000 1.002 247 R CA -0.615 55.361 56.100 -0.207 0.000 0.884 247 R CB 2.085 32.268 30.300 -0.195 0.000 1.173 247 R HN 0.476 nan 8.270 nan 0.000 0.464 248 L N 4.595 125.648 121.223 -0.284 0.000 2.276 248 L HA 0.471 4.811 4.340 -0.000 0.000 0.286 248 L C -0.752 175.975 176.870 -0.239 0.000 1.024 248 L CA -0.626 54.133 54.840 -0.134 0.000 0.826 248 L CB 0.852 42.841 42.059 -0.117 0.000 1.211 248 L HN 0.440 nan 8.230 nan 0.000 0.422 249 F N 3.793 123.805 119.950 0.104 0.000 2.413 249 F HA 0.242 4.769 4.527 -0.000 0.000 0.359 249 F C 1.268 177.135 175.800 0.112 0.000 1.122 249 F CA -0.375 57.661 58.000 0.061 0.000 1.160 249 F CB 0.787 39.804 39.000 0.028 0.000 1.146 249 F HN 0.426 nan 8.300 nan 0.000 0.514 250 L N 2.698 124.028 121.223 0.178 0.000 2.109 250 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 250 L C 2.523 179.503 176.870 0.182 0.000 1.086 250 L CA 1.044 55.996 54.840 0.187 0.000 0.760 250 L CB -0.694 41.355 42.059 -0.018 0.000 0.910 250 L HN 0.780 nan 8.230 nan 0.000 0.437 251 A N 0.769 123.662 122.820 0.122 0.000 1.997 251 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 251 A C 2.194 179.773 177.584 -0.007 0.000 1.172 251 A CA 1.891 53.967 52.037 0.064 0.000 0.645 251 A CB -1.122 17.918 19.000 0.066 0.000 0.813 251 A HN 0.481 nan 8.150 nan 0.000 0.454 252 G N -2.701 106.032 108.800 -0.111 0.000 3.026 252 G HA2 0.323 4.283 3.960 -0.000 0.000 0.208 252 G HA3 0.323 4.283 3.960 -0.000 0.000 0.208 252 G C 0.056 174.702 174.900 -0.422 0.000 1.169 252 G CA 0.024 44.945 45.100 -0.298 0.000 0.788 252 G HN 0.429 nan 8.290 nan 0.000 0.533 253 Y N -0.129 120.186 120.300 0.026 0.000 2.509 253 Y HA 0.443 4.993 4.550 0.000 0.000 0.341 253 Y C -0.062 175.853 175.900 0.025 0.000 1.038 253 Y CA -1.528 56.587 58.100 0.025 0.000 1.089 253 Y CB 1.355 39.827 38.460 0.020 0.000 1.241 253 Y HN -0.136 nan 8.280 nan 0.000 0.468 254 E N 3.588 123.913 120.200 0.209 0.000 2.104 254 E HA 0.274 4.624 4.350 -0.000 0.000 0.278 254 E C -0.942 175.751 176.600 0.154 0.000 1.127 254 E CA 0.125 56.611 56.400 0.142 0.000 0.897 254 E CB 0.141 29.909 29.700 0.112 0.000 1.043 254 E HN 0.530 nan 8.360 nan 0.000 0.410 255 L N 1.706 122.997 121.223 0.114 0.000 2.333 255 L HA 0.516 4.856 4.340 -0.000 0.000 0.263 255 L C 0.521 177.448 176.870 0.095 0.000 1.014 255 L CA -0.853 54.029 54.840 0.070 0.000 0.820 255 L CB 2.213 44.221 42.059 -0.085 0.000 1.352 255 L HN 0.390 nan 8.230 nan 0.000 0.421 256 T N -1.436 113.215 114.554 0.161 0.000 2.930 256 T HA 0.663 5.013 4.350 -0.000 0.000 0.290 256 T C -2.813 171.967 174.700 0.133 0.000 1.052 256 T CA -2.295 59.931 62.100 0.209 0.000 1.017 256 T CB 2.107 71.208 68.868 0.388 0.000 1.137 256 T HN 0.149 nan 8.240 nan 0.000 0.511 257 P HA 0.220 nan 4.420 nan 0.000 0.270 257 P C -0.054 177.401 177.300 0.259 0.000 1.223 257 P CA -0.180 63.018 63.100 0.164 0.000 0.785 257 P CB -0.039 31.778 31.700 0.196 0.000 0.923 258 T N 2.693 117.405 114.554 0.264 0.000 2.934 258 T HA 0.118 4.468 4.350 -0.000 0.000 0.306 258 T C 0.351 175.128 174.700 0.129 0.000 1.042 258 T CA 0.795 63.048 62.100 0.255 0.000 1.145 258 T CB -0.454 68.531 68.868 0.195 0.000 0.982 258 T HN 0.252 nan 8.240 nan 0.000 0.544 259 M N 3.478 123.089 119.600 0.019 0.000 2.053 259 M HA 0.373 4.853 4.480 -0.000 0.000 0.297 259 M C -0.282 175.895 176.300 -0.205 0.000 0.921 259 M CA -0.674 54.561 55.300 -0.108 0.000 0.918 259 M CB 1.609 34.090 32.600 -0.197 0.000 1.499 259 M HN 0.212 nan 8.290 nan 0.000 0.422 260 R N 2.462 122.866 120.500 -0.160 0.000 2.215 260 R HA 0.222 4.562 4.340 -0.000 0.000 0.336 260 R C -0.394 175.772 176.300 -0.225 0.000 0.996 260 R CA 0.410 56.419 56.100 -0.152 0.000 0.847 260 R CB 0.164 30.425 30.300 -0.064 0.000 1.127 260 R HN 0.693 nan 8.270 nan 0.000 0.465 261 D N 4.169 124.407 120.400 -0.271 0.000 2.689 261 D HA -0.178 4.462 4.640 -0.000 0.000 0.237 261 D C -0.436 175.635 176.300 -0.382 0.000 1.148 261 D CA 0.557 54.395 54.000 -0.270 0.000 0.656 261 D CB -0.128 40.582 40.800 -0.149 0.000 1.050 261 D HN 0.402 nan 8.370 nan 0.000 0.426 262 I N 1.541 121.706 120.570 -0.675 0.000 2.680 262 I HA -0.077 4.093 4.170 -0.000 0.000 0.286 262 I C 1.547 177.262 176.117 -0.671 0.000 1.144 262 I CA 0.412 61.184 61.300 -0.881 0.000 1.370 262 I CB -0.473 36.715 38.000 -1.353 0.000 1.420 262 I HN 0.216 nan 8.210 nan 0.000 0.540 263 N N 5.419 123.818 118.700 -0.503 0.000 2.708 263 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 263 N C 0.253 175.662 175.510 -0.167 0.000 1.097 263 N CA 0.766 53.668 53.050 -0.247 0.000 0.710 263 N CB -0.361 37.987 38.487 -0.232 0.000 1.032 263 N HN 0.534 nan 8.380 nan 0.000 0.551 264 K N -2.637 117.655 120.400 -0.180 0.000 3.160 264 K HA -0.227 4.093 4.320 -0.000 0.000 0.280 264 K C 0.823 177.357 176.600 -0.108 0.000 1.154 264 K CA 1.502 57.715 56.287 -0.123 0.000 0.822 264 K CB -1.668 30.788 32.500 -0.074 0.000 1.239 264 K HN 0.646 nan 8.250 nan 0.000 0.489 265 K N -0.929 119.396 120.400 -0.126 0.000 2.424 265 K HA 0.203 4.523 4.320 -0.000 0.000 0.198 265 K C 0.388 177.068 176.600 0.134 0.000 1.190 265 K CA 0.725 57.009 56.287 -0.006 0.000 0.935 265 K CB 0.598 33.117 32.500 0.031 0.000 1.087 265 K HN 0.210 nan 8.250 nan 0.000 0.524 266 F N -2.142 117.725 119.950 -0.139 0.000 2.741 266 F HA 0.604 5.131 4.527 -0.000 0.000 0.311 266 F C -1.501 174.211 175.800 -0.146 0.000 1.149 266 F CA -1.065 56.861 58.000 -0.123 0.000 0.930 266 F CB 1.387 40.325 39.000 -0.104 0.000 1.312 266 F HN -0.385 nan 8.300 nan 0.000 0.450 267 S N 1.003 116.662 115.700 -0.068 0.000 2.541 267 S HA 0.784 5.254 4.470 -0.000 0.000 0.280 267 S C -1.552 173.020 174.600 -0.047 0.000 1.112 267 S CA -0.788 57.314 58.200 -0.165 0.000 0.925 267 S CB 2.124 65.265 63.200 -0.097 0.000 1.067 267 S HN 0.648 nan 8.310 nan 0.000 0.479 268 V N 3.310 123.144 119.914 -0.133 0.000 2.407 268 V HA 0.563 4.683 4.120 -0.000 0.000 0.291 268 V C -0.353 175.632 176.094 -0.183 0.000 1.018 268 V CA -0.594 61.605 62.300 -0.169 0.000 0.842 268 V CB 1.274 32.942 31.823 -0.258 0.000 0.996 268 V HN 0.769 nan 8.190 nan 0.000 0.426 269 R N 3.380 123.739 120.500 -0.235 0.000 2.744 269 R HA 0.695 5.035 4.340 -0.000 0.000 0.279 269 R C -1.771 174.298 176.300 -0.385 0.000 0.977 269 R CA -0.799 55.175 56.100 -0.209 0.000 0.906 269 R CB 2.594 32.860 30.300 -0.057 0.000 1.197 269 R HN 0.600 nan 8.270 nan 0.000 0.463 270 Y N 0.936 121.102 120.300 -0.223 0.000 2.409 270 Y HA 0.467 5.017 4.550 0.000 0.000 0.339 270 Y C -0.653 175.006 175.900 -0.402 0.000 1.033 270 Y CA -0.603 57.410 58.100 -0.145 0.000 1.094 270 Y CB 1.606 40.017 38.460 -0.082 0.000 1.210 270 Y HN 0.421 nan 8.280 nan 0.000 0.456 271 Y N 1.847 122.207 120.300 0.101 0.000 2.457 271 Y HA 0.458 5.008 4.550 -0.000 0.000 0.343 271 Y C -0.798 175.099 175.900 -0.004 0.000 0.994 271 Y CA -1.110 57.015 58.100 0.043 0.000 1.031 271 Y CB 1.566 40.034 38.460 0.014 0.000 1.246 271 Y HN 0.354 nan 8.280 nan 0.000 0.449 272 L N 3.916 125.200 121.223 0.101 0.000 2.313 272 L HA 0.262 4.602 4.340 -0.000 0.000 0.282 272 L C -0.052 176.871 176.870 0.087 0.000 1.092 272 L CA 0.012 54.862 54.840 0.017 0.000 0.831 272 L CB 0.371 42.366 42.059 -0.106 0.000 1.159 272 L HN 0.664 nan 8.230 nan 0.000 0.442 273 N N 4.276 122.991 118.700 0.025 0.000 2.442 273 N HA 0.259 4.999 4.740 -0.000 0.000 0.274 273 N C -1.443 174.050 175.510 -0.028 0.000 1.002 273 N CA -0.720 52.332 53.050 0.004 0.000 0.910 273 N CB 1.857 40.307 38.487 -0.061 0.000 1.244 273 N HN 0.332 nan 8.380 nan 0.000 0.492 274 L N 4.898 126.139 121.223 0.031 0.000 2.265 274 L HA 0.430 4.770 4.340 -0.000 0.000 0.288 274 L C -1.103 175.835 176.870 0.113 0.000 1.058 274 L CA -0.342 54.511 54.840 0.022 0.000 0.809 274 L CB 1.174 43.280 42.059 0.078 0.000 1.179 274 L HN 0.207 nan 8.230 nan 0.000 0.429 275 V N 6.644 126.615 119.914 0.095 0.000 2.384 275 V HA 0.475 4.595 4.120 -0.000 0.000 0.287 275 V C -0.595 175.632 176.094 0.221 0.000 1.020 275 V CA -0.574 61.878 62.300 0.252 0.000 0.850 275 V CB 1.518 33.456 31.823 0.191 0.000 0.987 275 V HN 0.646 nan 8.190 nan 0.000 0.436 276 L N 7.336 128.742 121.223 0.306 0.000 2.381 276 L HA 0.705 5.045 4.340 -0.000 0.000 0.274 276 L C -0.839 176.231 176.870 0.334 0.000 0.988 276 L CA 0.019 55.006 54.840 0.246 0.000 0.824 276 L CB 1.573 43.728 42.059 0.161 0.000 1.263 276 L HN 0.554 nan 8.230 nan 0.000 0.410 277 I N 4.476 125.212 120.570 0.277 0.000 2.418 277 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 277 I C -0.766 175.486 176.117 0.224 0.000 1.008 277 I CA -0.814 60.634 61.300 0.245 0.000 1.104 277 I CB 1.712 39.847 38.000 0.225 0.000 1.264 277 I HN 0.653 nan 8.210 nan 0.000 0.438 278 D N 4.337 124.884 120.400 0.245 0.000 2.466 278 D HA 0.074 4.714 4.640 -0.000 0.000 0.262 278 D C 0.923 177.296 176.300 0.121 0.000 1.177 278 D CA -0.567 53.550 54.000 0.195 0.000 1.035 278 D CB 0.623 41.576 40.800 0.254 0.000 1.105 278 D HN 0.688 nan 8.370 nan 0.000 0.551 279 E N -0.931 119.326 120.200 0.094 0.000 2.338 279 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 279 E C 0.587 177.217 176.600 0.049 0.000 1.007 279 E CA 0.663 57.102 56.400 0.065 0.000 0.849 279 E CB -0.233 29.498 29.700 0.052 0.000 0.774 279 E HN 0.367 nan 8.360 nan 0.000 0.506 280 E N 0.903 121.133 120.200 0.050 0.000 2.445 280 E HA -0.040 4.310 4.350 -0.000 0.000 0.189 280 E C -0.057 176.549 176.600 0.009 0.000 1.069 280 E CA 0.119 56.534 56.400 0.026 0.000 0.871 280 E CB 0.146 29.859 29.700 0.022 0.000 0.991 280 E HN 0.267 nan 8.360 nan 0.000 0.481 281 E N -0.264 119.950 120.200 0.023 0.000 3.673 281 E HA -0.231 4.119 4.350 -0.000 0.000 0.309 281 E C -0.116 176.459 176.600 -0.042 0.000 0.819 281 E CA 0.559 56.963 56.400 0.007 0.000 1.111 281 E CB -1.479 28.219 29.700 -0.003 0.000 1.561 281 E HN 0.379 nan 8.360 nan 0.000 0.450 282 R N 0.887 121.342 120.500 -0.075 0.000 2.489 282 R HA 0.248 4.588 4.340 -0.000 0.000 0.287 282 R C 0.450 176.545 176.300 -0.341 0.000 1.053 282 R CA 0.074 56.024 56.100 -0.249 0.000 1.036 282 R CB 0.471 30.572 30.300 -0.331 0.000 0.966 282 R HN -0.091 nan 8.270 nan 0.000 0.432 283 R N 2.297 122.516 120.500 -0.468 0.000 2.312 283 R HA 0.271 4.611 4.340 -0.000 0.000 0.311 283 R C -1.187 174.634 176.300 -0.798 0.000 1.004 283 R CA -0.131 55.662 56.100 -0.511 0.000 0.902 283 R CB 0.845 30.772 30.300 -0.623 0.000 1.073 283 R HN 0.479 nan 8.270 nan 0.000 0.457 284 Y N 3.297 123.371 120.300 -0.377 0.000 2.361 284 Y HA 0.524 5.074 4.550 0.000 0.000 0.337 284 Y C -0.749 175.098 175.900 -0.089 0.000 0.965 284 Y CA -0.900 57.039 58.100 -0.269 0.000 1.091 284 Y CB 1.284 39.697 38.460 -0.078 0.000 1.182 284 Y HN 0.316 nan 8.280 nan 0.000 0.450 285 F N 1.790 121.827 119.950 0.145 0.000 2.577 285 F HA 0.770 5.297 4.527 -0.000 0.000 0.318 285 F C -0.301 175.548 175.800 0.081 0.000 1.065 285 F CA -1.691 56.361 58.000 0.088 0.000 0.929 285 F CB 2.330 41.353 39.000 0.039 0.000 1.237 285 F HN 0.245 nan 8.300 nan 0.000 0.468 286 K N 1.299 121.868 120.400 0.282 0.000 2.546 286 K HA 0.552 4.872 4.320 -0.000 0.000 0.264 286 K C -1.717 174.973 176.600 0.150 0.000 0.937 286 K CA -0.616 55.784 56.287 0.189 0.000 0.833 286 K CB 2.198 34.803 32.500 0.175 0.000 1.378 286 K HN 0.754 nan 8.250 nan 0.000 0.432 287 Q N 1.642 121.523 119.800 0.134 0.000 2.416 287 Q HA 0.572 4.912 4.340 -0.000 0.000 0.281 287 Q C -1.269 174.865 176.000 0.223 0.000 1.067 287 Q CA -0.997 54.896 55.803 0.150 0.000 0.809 287 Q CB 2.573 31.343 28.738 0.054 0.000 1.418 287 Q HN 0.480 nan 8.270 nan 0.000 0.411 288 Q N 0.660 120.634 119.800 0.290 0.000 2.359 288 Q HA 0.272 4.612 4.340 -0.000 0.000 0.274 288 Q C -1.597 174.566 176.000 0.273 0.000 1.074 288 Q CA -0.761 55.221 55.803 0.298 0.000 0.810 288 Q CB 3.105 32.011 28.738 0.279 0.000 1.342 288 Q HN 0.717 nan 8.270 nan 0.000 0.427 289 E N 1.443 121.724 120.200 0.135 0.000 2.360 289 E HA 0.284 4.634 4.350 -0.000 0.000 0.269 289 E C -0.905 175.656 176.600 -0.064 0.000 1.022 289 E CA -0.457 55.786 56.400 -0.263 0.000 0.887 289 E CB 0.857 30.332 29.700 -0.374 0.000 0.990 289 E HN 0.380 nan 8.360 nan 0.000 0.426 290 V N 1.876 121.746 119.914 -0.074 0.000 2.495 290 V HA 0.420 4.540 4.120 -0.000 0.000 0.298 290 V C -0.160 175.964 176.094 0.050 0.000 1.031 290 V CA -1.073 61.267 62.300 0.066 0.000 0.871 290 V CB 1.489 33.407 31.823 0.159 0.000 0.988 290 V HN 0.402 nan 8.190 nan 0.000 0.432 291 V N 6.391 126.340 119.914 0.060 0.000 2.470 291 V HA 0.269 4.389 4.120 -0.000 0.000 0.276 291 V C 0.371 176.573 176.094 0.181 0.000 1.040 291 V CA -0.078 62.274 62.300 0.087 0.000 1.008 291 V CB 0.742 32.575 31.823 0.018 0.000 0.990 291 V HN 0.747 nan 8.190 nan 0.000 0.477 292 L N 6.454 127.766 121.223 0.148 0.000 2.312 292 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 292 L C -0.189 176.839 176.870 0.265 0.000 1.070 292 L CA -0.340 54.547 54.840 0.078 0.000 0.805 292 L CB 1.064 42.977 42.059 -0.243 0.000 1.174 292 L HN 0.763 nan 8.230 nan 0.000 0.434 293 W N 2.433 123.804 121.300 0.118 0.000 3.029 293 W HA 0.595 5.255 4.660 -0.000 0.000 0.339 293 W C -1.310 175.316 176.519 0.179 0.000 1.198 293 W CA -1.158 56.302 57.345 0.191 0.000 1.148 293 W CB 1.527 31.200 29.460 0.354 0.000 1.451 293 W HN 0.450 nan 8.180 nan 0.000 0.564 294 R N 2.626 123.333 120.500 0.345 0.000 2.294 294 R HA 0.305 4.645 4.340 -0.000 0.000 0.319 294 R C -0.537 175.911 176.300 0.246 0.000 0.984 294 R CA -0.577 55.614 56.100 0.151 0.000 0.861 294 R CB 1.529 31.909 30.300 0.133 0.000 1.104 294 R HN 0.552 nan 8.270 nan 0.000 0.451 295 K N 2.524 122.933 120.400 0.015 0.000 2.183 295 K HA 0.320 4.640 4.320 -0.000 0.000 0.274 295 K C -0.189 176.456 176.600 0.074 0.000 1.009 295 K CA -0.430 55.905 56.287 0.079 0.000 0.888 295 K CB 1.478 33.821 32.500 -0.262 0.000 1.078 295 K HN 0.794 nan 8.250 nan 0.000 0.459 296 G N 0.000 108.868 108.800 0.114 0.000 5.446 296 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 296 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 296 G CA 0.000 45.135 45.100 0.059 0.000 0.502 296 G HN 0.000 nan 8.290 nan 0.000 0.925