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 3h4i_1_A DATA FIRST_RESID 2 DATA SEQUENCE GVLITGCGSR GDTEPLVALA ARLRELGADA RMCLPPDYVE RCAEVGVPMV DATA SEQUENCE PVGRAVRAGA REPGELPPGA AEVVTEVVAE WFDKVPAAIE GCDAVVTTGL DATA SEQUENCE LPAAVAVRSM AEKLGIPYRY TVLSPDHLPS EQSQAERDMY NQGADRLFGD DATA SEQUENCE AVNSHRASIG LPPVEHLYDY GYTDQPWLAA DPVLSPLRPT DLGTVQTGAW DATA SEQUENCE ILPDQRPLSA ELEGFLRAGS PPVYVGFGSG PAPAEAARVA IEAVRAQGRR DATA SEQUENCE VVLSSGWAGL GRIDEGDDCL VVGEVNHQVL FGRVAAVVHH GGAGTTTAVT DATA SEQUENCE RAGAPQVVVP QKADQPYYAG RVADLGVGVA HDGPTPTVES LSAALATALT DATA SEQUENCE PGIRARAAAV AGTIRTDGTT VAAKLLLEAI SRXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XAKLAAALEH H 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.899 174.900 -0.002 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 V N 0.231 120.141 119.914 -0.006 0.000 2.638 3 V HA 0.661 4.780 4.120 -0.000 0.000 0.306 3 V C -0.750 175.342 176.094 -0.003 0.000 1.052 3 V CA -0.750 61.546 62.300 -0.007 0.000 0.885 3 V CB 1.624 33.434 31.823 -0.020 0.000 0.999 3 V HN 0.833 nan 8.190 nan 0.000 0.424 4 L N 5.992 127.219 121.223 0.007 0.000 2.295 4 L HA 0.682 5.022 4.340 -0.000 0.000 0.285 4 L C -0.650 176.229 176.870 0.015 0.000 1.035 4 L CA 0.200 55.051 54.840 0.019 0.000 0.806 4 L CB 1.114 43.196 42.059 0.038 0.000 1.214 4 L HN 0.550 nan 8.230 nan 0.000 0.426 5 I N 4.251 124.834 120.570 0.021 0.000 2.436 5 I HA 0.482 4.651 4.170 -0.000 0.000 0.289 5 I C -0.358 175.794 176.117 0.059 0.000 1.010 5 I CA -0.426 60.886 61.300 0.019 0.000 1.098 5 I CB 2.014 40.014 38.000 -0.001 0.000 1.266 5 I HN 0.700 nan 8.210 nan 0.000 0.434 6 T N 1.835 116.429 114.554 0.066 0.000 2.906 6 T HA 0.932 5.281 4.350 -0.000 0.000 0.295 6 T C -0.457 174.279 174.700 0.061 0.000 1.061 6 T CA -0.845 61.337 62.100 0.137 0.000 1.000 6 T CB 2.417 71.420 68.868 0.225 0.000 1.103 6 T HN 0.915 nan 8.240 nan 0.000 0.486 7 G N -0.933 107.937 108.800 0.118 0.000 2.579 7 G HA2 0.525 4.485 3.960 -0.000 0.000 0.292 7 G HA3 0.525 4.485 3.960 -0.000 0.000 0.292 7 G C -1.640 173.324 174.900 0.106 0.000 1.484 7 G CA -0.427 44.675 45.100 0.003 0.000 0.813 7 G HN 1.147 nan 8.290 nan 0.000 0.515 8 C N 1.154 120.457 119.300 0.005 0.000 2.383 8 C HA 1.021 5.481 4.460 -0.000 0.000 0.330 8 C C 0.597 175.646 174.990 0.098 0.000 1.168 8 C CA 0.987 60.086 59.018 0.134 0.000 1.374 8 C CB 0.096 27.887 27.740 0.085 0.000 2.014 8 C HN 1.930 nan 8.230 nan 0.000 0.439 9 G N 3.681 112.591 108.800 0.182 0.000 2.341 9 G HA2 0.537 4.496 3.960 -0.000 0.000 0.299 9 G HA3 0.537 4.496 3.960 -0.000 0.000 0.299 9 G C -0.528 174.544 174.900 0.286 0.000 1.274 9 G CA 0.257 45.456 45.100 0.166 0.000 0.853 9 G HN 1.346 nan 8.290 nan 0.000 0.493 10 S N -0.571 115.254 115.700 0.209 0.000 2.640 10 S HA 0.389 4.858 4.470 -0.000 0.000 0.262 10 S C 1.623 176.305 174.600 0.136 0.000 1.232 10 S CA 0.552 58.876 58.200 0.207 0.000 0.988 10 S CB 1.269 64.426 63.200 -0.072 0.000 1.034 10 S HN 0.920 nan 8.310 nan 0.000 0.569 11 R N 0.645 121.149 120.500 0.008 0.000 2.091 11 R HA -0.008 4.332 4.340 -0.000 0.000 0.238 11 R C 2.298 178.562 176.300 -0.060 0.000 1.136 11 R CA 2.135 58.263 56.100 0.047 0.000 0.959 11 R CB -1.498 28.800 30.300 -0.003 0.000 0.856 11 R HN 0.836 nan 8.270 nan 0.000 0.437 12 G N -0.221 108.537 108.800 -0.070 0.000 2.432 12 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 12 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 12 G C 0.866 175.725 174.900 -0.068 0.000 1.135 12 G CA 0.950 46.017 45.100 -0.055 0.000 0.767 12 G HN 0.368 nan 8.290 nan 0.000 0.550 13 D N -0.186 120.174 120.400 -0.067 0.000 2.277 13 D HA -0.004 4.636 4.640 -0.000 0.000 0.208 13 D C 2.309 178.535 176.300 -0.123 0.000 0.962 13 D CA 1.005 54.953 54.000 -0.086 0.000 0.865 13 D CB 0.141 40.909 40.800 -0.052 0.000 0.939 13 D HN 0.257 nan 8.370 nan 0.000 0.510 14 T N 0.122 114.563 114.554 -0.187 0.000 3.021 14 T HA -0.053 4.297 4.350 -0.000 0.000 0.245 14 T C 1.772 176.360 174.700 -0.186 0.000 1.028 14 T CA 0.362 62.279 62.100 -0.305 0.000 1.139 14 T CB 0.316 68.682 68.868 -0.836 0.000 0.884 14 T HN -0.030 nan 8.240 nan 0.000 0.457 15 E N 1.938 122.059 120.200 -0.132 0.000 2.085 15 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 15 E C -0.926 175.684 176.600 0.016 0.000 0.994 15 E CA 1.636 58.006 56.400 -0.050 0.000 0.801 15 E CB -0.987 28.697 29.700 -0.027 0.000 0.743 15 E HN 0.325 nan 8.360 nan 0.000 0.453 16 P HA -0.132 nan 4.420 nan 0.000 0.216 16 P C 1.150 178.642 177.300 0.321 0.000 1.150 16 P CA 1.176 64.394 63.100 0.196 0.000 0.837 16 P CB -0.047 31.706 31.700 0.087 0.000 0.786 17 L N -1.361 119.973 121.223 0.186 0.000 2.056 17 L HA -0.134 4.205 4.340 -0.000 0.000 0.207 17 L C 2.338 179.233 176.870 0.042 0.000 1.078 17 L CA 1.285 56.210 54.840 0.141 0.000 0.749 17 L CB -1.226 40.865 42.059 0.053 0.000 0.901 17 L HN -0.131 nan 8.230 nan 0.000 0.433 18 V N 0.312 120.234 119.914 0.012 0.000 2.343 18 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 18 V C 2.825 178.913 176.094 -0.009 0.000 1.051 18 V CA 1.790 64.087 62.300 -0.005 0.000 1.036 18 V CB -0.994 30.824 31.823 -0.009 0.000 0.654 18 V HN 0.477 nan 8.190 nan 0.000 0.451 19 A N -0.008 122.821 122.820 0.015 0.000 1.883 19 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 19 A C 2.190 179.721 177.584 -0.088 0.000 1.186 19 A CA 2.280 54.316 52.037 -0.001 0.000 0.624 19 A CB -0.628 18.413 19.000 0.068 0.000 0.822 19 A HN 0.457 nan 8.150 nan 0.000 0.444 20 L N -0.322 120.809 121.223 -0.154 0.000 2.046 20 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 20 L C 2.690 179.427 176.870 -0.222 0.000 1.077 20 L CA 2.207 56.828 54.840 -0.365 0.000 0.747 20 L CB -0.879 40.776 42.059 -0.672 0.000 0.896 20 L HN 0.353 nan 8.230 nan 0.000 0.432 21 A N -0.370 122.372 122.820 -0.130 0.000 1.883 21 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 21 A C 2.458 179.996 177.584 -0.076 0.000 1.186 21 A CA 2.095 54.080 52.037 -0.086 0.000 0.624 21 A CB -1.273 17.700 19.000 -0.046 0.000 0.822 21 A HN 0.586 nan 8.150 nan 0.000 0.444 22 A N -0.532 122.249 122.820 -0.065 0.000 1.933 22 A HA -0.129 4.190 4.320 -0.000 0.000 0.218 22 A C 2.182 179.727 177.584 -0.066 0.000 1.175 22 A CA 2.111 54.117 52.037 -0.052 0.000 0.628 22 A CB -0.420 18.558 19.000 -0.037 0.000 0.814 22 A HN 0.463 nan 8.150 nan 0.000 0.444 23 R N 0.077 120.520 120.500 -0.095 0.000 2.075 23 R HA 0.018 4.358 4.340 -0.000 0.000 0.232 23 R C 1.861 178.098 176.300 -0.104 0.000 1.126 23 R CA 1.572 57.609 56.100 -0.105 0.000 0.963 23 R CB -0.897 29.311 30.300 -0.153 0.000 0.858 23 R HN 0.501 nan 8.270 nan 0.000 0.435 24 L N 0.036 121.186 121.223 -0.120 0.000 2.046 24 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 24 L C 2.568 179.397 176.870 -0.068 0.000 1.077 24 L CA 1.676 56.456 54.840 -0.100 0.000 0.747 24 L CB -0.358 41.639 42.059 -0.104 0.000 0.896 24 L HN 0.206 nan 8.230 nan 0.000 0.432 25 R N -0.285 120.179 120.500 -0.059 0.000 2.092 25 R HA -0.198 4.142 4.340 -0.000 0.000 0.231 25 R C 2.161 178.437 176.300 -0.041 0.000 1.119 25 R CA 1.339 57.413 56.100 -0.043 0.000 0.970 25 R CB -0.303 29.975 30.300 -0.036 0.000 0.864 25 R HN 0.409 nan 8.270 nan 0.000 0.440 26 E N 1.045 121.219 120.200 -0.043 0.000 2.160 26 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 26 E C 1.370 177.946 176.600 -0.039 0.000 0.991 26 E CA 0.873 57.251 56.400 -0.037 0.000 0.810 26 E CB 0.081 29.762 29.700 -0.032 0.000 0.742 26 E HN 0.288 nan 8.360 nan 0.000 0.466 27 L N -0.662 120.534 121.223 -0.045 0.000 2.612 27 L HA 0.206 4.546 4.340 -0.000 0.000 0.230 27 L C 1.209 178.055 176.870 -0.041 0.000 1.140 27 L CA 0.373 55.187 54.840 -0.043 0.000 0.896 27 L CB 0.375 42.401 42.059 -0.054 0.000 1.065 27 L HN 0.359 nan 8.230 nan 0.000 0.447 28 G N 0.083 108.859 108.800 -0.039 0.000 2.132 28 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.234 28 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.234 28 G C 0.188 175.070 174.900 -0.030 0.000 0.989 28 G CA -0.024 45.056 45.100 -0.034 0.000 0.676 28 G HN 0.473 nan 8.290 nan 0.000 0.522 29 A N -0.092 122.707 122.820 -0.034 0.000 2.305 29 A HA 0.639 4.958 4.320 -0.000 0.000 0.322 29 A C 0.082 177.649 177.584 -0.028 0.000 1.187 29 A CA 0.046 52.065 52.037 -0.030 0.000 0.825 29 A CB 0.946 19.924 19.000 -0.036 0.000 1.164 29 A HN 0.309 nan 8.150 nan 0.000 0.498 30 D N 2.555 122.943 120.400 -0.021 0.000 2.545 30 D HA 0.393 5.033 4.640 -0.000 0.000 0.227 30 D C 0.441 176.730 176.300 -0.018 0.000 1.150 30 D CA 0.341 54.331 54.000 -0.017 0.000 1.046 30 D CB -0.146 40.647 40.800 -0.012 0.000 1.098 30 D HN 0.635 nan 8.370 nan 0.000 0.502 31 A N 3.712 126.517 122.820 -0.025 0.000 2.366 31 A HA 0.599 4.919 4.320 -0.000 0.000 0.272 31 A C 0.498 178.072 177.584 -0.017 0.000 1.135 31 A CA -0.515 51.507 52.037 -0.026 0.000 0.804 31 A CB 0.549 19.522 19.000 -0.044 0.000 1.064 31 A HN 0.541 nan 8.150 nan 0.000 0.499 32 R N 2.083 122.578 120.500 -0.008 0.000 2.855 32 R HA 0.797 5.136 4.340 -0.000 0.000 0.266 32 R C -1.591 174.715 176.300 0.010 0.000 1.034 32 R CA -0.695 55.404 56.100 -0.000 0.000 0.944 32 R CB 0.841 31.141 30.300 0.001 0.000 1.219 32 R HN 0.628 nan 8.270 nan 0.000 0.474 33 M N 0.415 120.026 119.600 0.018 0.000 2.572 33 M HA 0.519 4.998 4.480 -0.000 0.000 0.299 33 M C -1.126 175.201 176.300 0.044 0.000 1.205 33 M CA -0.875 54.447 55.300 0.037 0.000 0.876 33 M CB 2.703 35.325 32.600 0.037 0.000 1.728 33 M HN 0.523 nan 8.290 nan 0.000 0.458 34 C N 3.028 122.380 119.300 0.086 0.000 2.322 34 C HA 0.839 5.299 4.460 -0.000 0.000 0.324 34 C C -0.391 174.710 174.990 0.185 0.000 1.249 34 C CA -0.636 58.426 59.018 0.073 0.000 1.453 34 C CB 0.226 28.015 27.740 0.082 0.000 2.145 34 C HN 0.728 nan 8.230 nan 0.000 0.466 35 L N 3.574 124.878 121.223 0.134 0.000 2.409 35 L HA 0.555 4.895 4.340 -0.000 0.000 0.255 35 L C -2.532 174.479 176.870 0.235 0.000 1.027 35 L CA -2.041 52.954 54.840 0.258 0.000 0.834 35 L CB 2.281 44.483 42.059 0.239 0.000 1.426 35 L HN 0.251 nan 8.230 nan 0.000 0.411 36 P HA 0.056 nan 4.420 nan 0.000 0.269 36 P C -2.123 175.249 177.300 0.119 0.000 1.217 36 P CA -0.909 62.334 63.100 0.239 0.000 0.783 36 P CB 0.028 31.916 31.700 0.314 0.000 0.898 37 P HA -0.154 nan 4.420 nan 0.000 0.228 37 P C 0.276 177.478 177.300 -0.164 0.000 1.151 37 P CA 1.238 64.298 63.100 -0.067 0.000 0.770 37 P CB -0.150 31.503 31.700 -0.078 0.000 0.786 38 D N -0.701 119.488 120.400 -0.351 0.000 2.228 38 D HA -0.187 4.452 4.640 -0.000 0.000 0.203 38 D C 0.808 176.779 176.300 -0.549 0.000 0.988 38 D CA 1.290 54.923 54.000 -0.611 0.000 0.864 38 D CB -0.787 39.375 40.800 -1.064 0.000 0.928 38 D HN 0.355 nan 8.370 nan 0.000 0.469 39 Y N -0.485 119.844 120.300 0.048 0.000 2.524 39 Y HA 0.240 4.790 4.550 -0.001 0.000 0.266 39 Y C 1.770 177.688 175.900 0.030 0.000 1.180 39 Y CA -0.413 57.721 58.100 0.057 0.000 1.244 39 Y CB -0.128 38.380 38.460 0.080 0.000 1.125 39 Y HN -0.162 nan 8.280 nan 0.000 0.524 40 V N 0.397 120.356 119.914 0.075 0.000 2.255 40 V HA -0.343 3.776 4.120 -0.000 0.000 0.247 40 V C 2.399 178.520 176.094 0.045 0.000 1.051 40 V CA 2.536 64.863 62.300 0.046 0.000 1.018 40 V CB -0.281 31.542 31.823 0.000 0.000 0.641 40 V HN 0.481 nan 8.190 nan 0.000 0.445 41 E N 0.053 120.273 120.200 0.033 0.000 2.072 41 E HA -0.290 4.059 4.350 -0.000 0.000 0.191 41 E C 2.348 178.978 176.600 0.050 0.000 0.985 41 E CA 1.388 57.806 56.400 0.029 0.000 0.801 41 E CB -0.078 29.631 29.700 0.015 0.000 0.750 41 E HN 0.401 nan 8.360 nan 0.000 0.452 42 R N 0.373 120.926 120.500 0.089 0.000 2.083 42 R HA -0.123 4.216 4.340 -0.000 0.000 0.237 42 R C 2.264 178.605 176.300 0.069 0.000 1.137 42 R CA 2.076 58.233 56.100 0.095 0.000 0.951 42 R CB -1.017 29.381 30.300 0.165 0.000 0.851 42 R HN 0.300 nan 8.270 nan 0.000 0.434 43 C N -0.301 119.046 119.300 0.079 0.000 2.446 43 C HA 0.093 4.553 4.460 -0.000 0.000 0.277 43 C C 2.791 177.799 174.990 0.030 0.000 1.275 43 C CA 0.695 59.744 59.018 0.051 0.000 1.727 43 C CB -1.194 26.581 27.740 0.058 0.000 2.010 43 C HN 0.690 nan 8.230 nan 0.000 0.486 44 A N 1.446 124.283 122.820 0.029 0.000 1.902 44 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 44 A C 2.114 179.704 177.584 0.010 0.000 1.181 44 A CA 1.889 53.935 52.037 0.015 0.000 0.623 44 A CB -0.720 18.287 19.000 0.012 0.000 0.818 44 A HN 0.837 nan 8.150 nan 0.000 0.443 45 E N 0.310 120.518 120.200 0.014 0.000 2.418 45 E HA -0.061 4.289 4.350 -0.000 0.000 0.197 45 E C 1.122 177.724 176.600 0.003 0.000 1.026 45 E CA 1.396 57.800 56.400 0.007 0.000 0.862 45 E CB -0.332 29.373 29.700 0.008 0.000 0.799 45 E HN 0.610 nan 8.360 nan 0.000 0.518 46 V N -3.231 116.686 119.914 0.005 0.000 3.427 46 V HA 0.506 4.626 4.120 -0.000 0.000 0.305 46 V C 1.169 177.260 176.094 -0.004 0.000 1.412 46 V CA 0.025 62.325 62.300 -0.001 0.000 1.086 46 V CB 0.003 31.825 31.823 -0.002 0.000 0.964 46 V HN 0.273 nan 8.190 nan 0.000 0.439 47 G N 0.412 109.211 108.800 -0.002 0.000 2.147 47 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.244 47 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.244 47 G C -0.012 174.884 174.900 -0.005 0.000 1.005 47 G CA 0.172 45.270 45.100 -0.004 0.000 0.713 47 G HN 0.874 nan 8.290 nan 0.000 0.515 48 V N 1.946 121.859 119.914 -0.001 0.000 2.370 48 V HA 0.470 4.590 4.120 -0.000 0.000 0.279 48 V C -1.574 174.522 176.094 0.003 0.000 1.029 48 V CA -1.661 60.637 62.300 -0.002 0.000 0.870 48 V CB 1.648 33.470 31.823 -0.002 0.000 0.984 48 V HN 0.167 nan 8.190 nan 0.000 0.451 49 P HA 0.272 nan 4.420 nan 0.000 0.271 49 P C -0.614 176.690 177.300 0.007 0.000 1.220 49 P CA -0.078 63.023 63.100 0.002 0.000 0.768 49 P CB 0.559 32.257 31.700 -0.003 0.000 0.848 50 M N 3.401 123.007 119.600 0.010 0.000 2.378 50 M HA 0.316 4.796 4.480 -0.000 0.000 0.289 50 M C -1.893 174.407 176.300 0.001 0.000 1.136 50 M CA -0.982 54.327 55.300 0.016 0.000 0.917 50 M CB 2.616 35.240 32.600 0.039 0.000 1.669 50 M HN -0.051 nan 8.290 nan 0.000 0.461 51 V N 6.865 126.772 119.914 -0.013 0.000 2.370 51 V HA 0.475 4.595 4.120 -0.000 0.000 0.283 51 V C -2.112 173.941 176.094 -0.069 0.000 1.023 51 V CA -1.291 60.981 62.300 -0.045 0.000 0.857 51 V CB 1.409 33.194 31.823 -0.062 0.000 0.985 51 V HN 0.643 nan 8.190 nan 0.000 0.443 52 P HA 0.286 nan 4.420 nan 0.000 0.276 52 P C -0.972 176.217 177.300 -0.185 0.000 1.230 52 P CA -0.074 62.975 63.100 -0.084 0.000 0.776 52 P CB 1.505 33.169 31.700 -0.060 0.000 0.888 53 V N 2.806 122.561 119.914 -0.266 0.000 2.577 53 V HA 0.693 4.813 4.120 -0.000 0.000 0.303 53 V C 0.648 176.540 176.094 -0.337 0.000 1.042 53 V CA 0.290 62.285 62.300 -0.508 0.000 0.872 53 V CB 0.911 32.009 31.823 -1.209 0.000 0.998 53 V HN 1.088 nan 8.190 nan 0.000 0.423 54 G N 5.148 113.801 108.800 -0.245 0.000 2.681 54 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 54 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 54 G C -0.375 174.518 174.900 -0.012 0.000 1.353 54 G CA -0.423 44.634 45.100 -0.072 0.000 0.872 54 G HN 0.784 nan 8.290 nan 0.000 0.557 55 R N 0.180 120.704 120.500 0.039 0.000 2.582 55 R HA 0.572 4.911 4.340 -0.000 0.000 0.271 55 R C 0.979 177.292 176.300 0.021 0.000 1.078 55 R CA 0.097 56.210 56.100 0.022 0.000 1.127 55 R CB 0.598 30.919 30.300 0.036 0.000 1.038 55 R HN 1.201 nan 8.270 nan 0.000 0.500 56 A N 1.849 124.652 122.820 -0.029 0.000 2.498 56 A HA 0.092 4.411 4.320 -0.000 0.000 0.239 56 A C 1.197 178.757 177.584 -0.040 0.000 1.068 56 A CA -0.477 51.515 52.037 -0.074 0.000 0.766 56 A CB 0.468 19.381 19.000 -0.146 0.000 1.003 56 A HN 0.617 nan 8.150 nan 0.000 0.497 57 V N 2.686 122.586 119.914 -0.022 0.000 2.535 57 V HA -0.028 4.091 4.120 -0.000 0.000 0.246 57 V C 1.583 177.671 176.094 -0.009 0.000 1.045 57 V CA 1.580 63.935 62.300 0.092 0.000 1.058 57 V CB -0.712 31.295 31.823 0.307 0.000 0.689 57 V HN 0.843 nan 8.190 nan 0.000 0.461 58 R N 0.523 120.788 120.500 -0.393 0.000 2.370 58 R HA 0.284 4.624 4.340 -0.000 0.000 0.309 58 R C 1.422 177.531 176.300 -0.318 0.000 1.059 58 R CA 0.480 56.167 56.100 -0.688 0.000 0.981 58 R CB 0.971 30.386 30.300 -1.475 0.000 0.972 58 R HN 0.323 nan 8.270 nan 0.000 0.437 59 A N 4.196 126.925 122.820 -0.151 0.000 1.917 59 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 59 A C 1.970 179.484 177.584 -0.117 0.000 1.182 59 A CA 1.873 53.861 52.037 -0.082 0.000 0.633 59 A CB -0.944 18.047 19.000 -0.015 0.000 0.819 59 A HN 0.939 nan 8.150 nan 0.000 0.448 60 G N -1.226 107.478 108.800 -0.159 0.000 2.509 60 G HA2 0.122 4.081 3.960 -0.000 0.000 0.218 60 G HA3 0.122 4.081 3.960 -0.000 0.000 0.218 60 G C 1.353 176.151 174.900 -0.169 0.000 1.124 60 G CA 1.101 46.112 45.100 -0.148 0.000 0.776 60 G HN 0.847 nan 8.290 nan 0.000 0.547 61 A N -0.278 122.407 122.820 -0.225 0.000 2.178 61 A HA 0.378 4.698 4.320 -0.000 0.000 0.211 61 A C 1.537 179.035 177.584 -0.142 0.000 1.157 61 A CA -0.121 51.792 52.037 -0.206 0.000 0.780 61 A CB 0.128 18.957 19.000 -0.286 0.000 0.828 61 A HN 0.318 nan 8.150 nan 0.000 0.476 62 R N 0.347 120.777 120.500 -0.117 0.000 2.607 62 R HA 0.390 4.730 4.340 -0.000 0.000 0.261 62 R C -0.512 175.752 176.300 -0.060 0.000 1.051 62 R CA -0.878 55.176 56.100 -0.076 0.000 1.110 62 R CB 0.455 30.720 30.300 -0.057 0.000 1.158 62 R HN 0.219 nan 8.270 nan 0.000 0.543 63 E N 1.706 121.880 120.200 -0.043 0.000 2.392 63 E HA 0.127 4.477 4.350 -0.000 0.000 0.259 63 E C -2.152 174.432 176.600 -0.027 0.000 1.108 63 E CA -1.763 54.617 56.400 -0.033 0.000 0.916 63 E CB 0.066 29.750 29.700 -0.025 0.000 0.989 63 E HN 0.252 nan 8.360 nan 0.000 0.432 64 P HA 0.049 nan 4.420 nan 0.000 0.264 64 P C 0.633 177.927 177.300 -0.010 0.000 1.193 64 P CA 0.875 63.965 63.100 -0.016 0.000 0.763 64 P CB 0.370 32.061 31.700 -0.015 0.000 0.810 65 G N 1.844 110.641 108.800 -0.006 0.000 2.205 65 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.261 65 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.261 65 G C 0.236 175.138 174.900 0.003 0.000 0.980 65 G CA -0.048 45.052 45.100 0.001 0.000 0.632 65 G HN 0.642 nan 8.290 nan 0.000 0.533 66 E N 0.776 120.975 120.200 -0.002 0.000 2.299 66 E HA 0.433 4.783 4.350 -0.000 0.000 0.272 66 E C 0.800 177.405 176.600 0.007 0.000 1.043 66 E CA -0.585 55.815 56.400 0.000 0.000 0.895 66 E CB 0.142 29.837 29.700 -0.009 0.000 1.011 66 E HN 0.403 nan 8.360 nan 0.000 0.432 67 L N 6.926 128.159 121.223 0.017 0.000 2.439 67 L HA 0.246 4.585 4.340 -0.000 0.000 0.269 67 L C -1.732 175.157 176.870 0.032 0.000 1.179 67 L CA -1.759 53.097 54.840 0.027 0.000 0.828 67 L CB 0.359 42.438 42.059 0.033 0.000 1.106 67 L HN 0.522 nan 8.230 nan 0.000 0.467 68 P HA 0.116 nan 4.420 nan 0.000 0.274 68 P C -2.262 175.076 177.300 0.064 0.000 1.237 68 P CA -1.504 61.628 63.100 0.054 0.000 0.793 68 P CB 0.117 31.859 31.700 0.069 0.000 0.977 69 P HA -0.112 nan 4.420 nan 0.000 0.221 69 P C 1.424 178.764 177.300 0.066 0.000 1.145 69 P CA 1.576 64.731 63.100 0.091 0.000 0.795 69 P CB -0.563 31.219 31.700 0.137 0.000 0.775 70 G N -0.401 108.438 108.800 0.065 0.000 2.920 70 G HA2 0.208 4.167 3.960 -0.000 0.000 0.208 70 G HA3 0.208 4.167 3.960 -0.000 0.000 0.208 70 G C 0.650 175.581 174.900 0.052 0.000 1.159 70 G CA 0.208 45.337 45.100 0.049 0.000 0.784 70 G HN 0.444 nan 8.290 nan 0.000 0.535 71 A N 0.361 123.214 122.820 0.056 0.000 2.488 71 A HA 0.605 4.925 4.320 -0.000 0.000 0.249 71 A C 1.781 179.402 177.584 0.061 0.000 1.083 71 A CA 0.475 52.546 52.037 0.057 0.000 0.768 71 A CB 0.602 19.633 19.000 0.052 0.000 1.017 71 A HN 0.693 nan 8.150 nan 0.000 0.496 72 A N 2.317 125.179 122.820 0.070 0.000 1.978 72 A HA -0.136 4.183 4.320 -0.000 0.000 0.220 72 A C 1.675 179.308 177.584 0.081 0.000 1.170 72 A CA 2.095 54.184 52.037 0.087 0.000 0.636 72 A CB -0.462 18.592 19.000 0.090 0.000 0.810 72 A HN 0.864 nan 8.150 nan 0.000 0.448 73 E N -0.570 119.669 120.200 0.065 0.000 2.204 73 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 73 E C 1.627 178.263 176.600 0.060 0.000 0.990 73 E CA 1.425 57.860 56.400 0.058 0.000 0.821 73 E CB -0.239 29.490 29.700 0.047 0.000 0.750 73 E HN 0.700 nan 8.360 nan 0.000 0.477 74 V N -2.812 117.138 119.914 0.061 0.000 3.319 74 V HA 0.236 4.356 4.120 -0.000 0.000 0.317 74 V C 1.568 177.702 176.094 0.066 0.000 1.411 74 V CA -0.042 62.295 62.300 0.061 0.000 1.112 74 V CB 0.328 32.184 31.823 0.055 0.000 1.031 74 V HN 0.071 nan 8.190 nan 0.000 0.448 75 V N 1.814 121.770 119.914 0.070 0.000 2.407 75 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 75 V C 2.536 178.678 176.094 0.079 0.000 1.055 75 V CA 3.246 65.577 62.300 0.052 0.000 1.049 75 V CB -0.382 31.488 31.823 0.079 0.000 0.662 75 V HN 0.744 nan 8.190 nan 0.000 0.455 76 T N -0.302 114.319 114.554 0.111 0.000 2.746 76 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 76 T C 1.790 176.568 174.700 0.129 0.000 1.039 76 T CA 1.785 63.966 62.100 0.135 0.000 1.142 76 T CB -0.253 68.688 68.868 0.123 0.000 0.866 76 T HN 0.709 nan 8.240 nan 0.000 0.444 77 E N 0.666 120.927 120.200 0.103 0.000 2.077 77 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 77 E C 2.242 178.906 176.600 0.106 0.000 0.989 77 E CA 1.044 57.500 56.400 0.095 0.000 0.800 77 E CB -0.092 29.652 29.700 0.073 0.000 0.746 77 E HN 0.279 nan 8.360 nan 0.000 0.452 78 V N 0.840 120.823 119.914 0.114 0.000 2.255 78 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 78 V C 2.560 178.795 176.094 0.235 0.000 1.051 78 V CA 1.582 63.990 62.300 0.180 0.000 1.018 78 V CB -0.447 31.443 31.823 0.111 0.000 0.641 78 V HN 0.199 nan 8.190 nan 0.000 0.445 79 V N 0.307 120.298 119.914 0.128 0.000 2.287 79 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 79 V C 2.718 178.865 176.094 0.089 0.000 1.053 79 V CA 2.163 64.551 62.300 0.147 0.000 1.027 79 V CB -1.211 30.711 31.823 0.164 0.000 0.646 79 V HN 0.575 nan 8.190 nan 0.000 0.447 80 A N 0.053 122.855 122.820 -0.030 0.000 1.902 80 A HA -0.281 4.038 4.320 -0.000 0.000 0.217 80 A C 2.209 179.802 177.584 0.015 0.000 1.181 80 A CA 2.164 54.111 52.037 -0.150 0.000 0.623 80 A CB -0.530 18.538 19.000 0.114 0.000 0.818 80 A HN 0.617 nan 8.150 nan 0.000 0.443 81 E N -0.971 119.266 120.200 0.062 0.000 2.077 81 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 81 E C 1.635 178.183 176.600 -0.086 0.000 0.989 81 E CA 1.612 58.002 56.400 -0.015 0.000 0.800 81 E CB -0.443 29.229 29.700 -0.046 0.000 0.746 81 E HN 0.716 nan 8.360 nan 0.000 0.452 82 W N -0.551 120.722 121.300 -0.044 0.000 2.381 82 W HA -0.006 4.655 4.660 0.001 0.000 0.301 82 W C 1.983 178.420 176.519 -0.137 0.000 1.205 82 W CA 0.860 58.144 57.345 -0.101 0.000 1.285 82 W CB -0.630 28.739 29.460 -0.151 0.000 1.133 82 W HN 0.070 nan 8.180 nan 0.000 0.521 83 F N 0.161 120.143 119.950 0.053 0.000 2.269 83 F HA -0.201 4.326 4.527 -0.001 0.000 0.301 83 F C 2.033 177.837 175.800 0.007 0.000 1.082 83 F CA 1.939 59.938 58.000 -0.002 0.000 1.360 83 F CB -0.662 38.258 39.000 -0.133 0.000 1.041 83 F HN -0.133 nan 8.300 nan 0.000 0.512 84 D N -0.409 120.072 120.400 0.135 0.000 2.137 84 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 84 D C 2.021 178.326 176.300 0.008 0.000 0.970 84 D CA 1.124 55.168 54.000 0.072 0.000 0.837 84 D CB 0.178 41.002 40.800 0.039 0.000 0.981 84 D HN -0.118 nan 8.370 nan 0.000 0.475 85 K N -0.181 120.180 120.400 -0.065 0.000 2.308 85 K HA 0.129 4.449 4.320 -0.000 0.000 0.197 85 K C 2.054 178.601 176.600 -0.089 0.000 1.049 85 K CA 0.149 56.367 56.287 -0.115 0.000 0.991 85 K CB -0.011 32.347 32.500 -0.237 0.000 0.836 85 K HN 0.118 nan 8.250 nan 0.000 0.500 86 V N 2.177 122.056 119.914 -0.059 0.000 2.427 86 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 86 V C -0.990 175.110 176.094 0.010 0.000 1.051 86 V CA 1.583 63.877 62.300 -0.009 0.000 1.048 86 V CB -1.162 30.687 31.823 0.045 0.000 0.666 86 V HN 0.111 nan 8.190 nan 0.000 0.456 87 P HA -0.229 nan 4.420 nan 0.000 0.216 87 P C 1.706 179.021 177.300 0.024 0.000 1.157 87 P CA 2.276 65.399 63.100 0.039 0.000 0.880 87 P CB -0.150 31.586 31.700 0.060 0.000 0.791 88 A N -0.558 122.269 122.820 0.012 0.000 1.972 88 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 88 A C 2.267 179.853 177.584 0.004 0.000 1.169 88 A CA 1.986 54.026 52.037 0.006 0.000 0.635 88 A CB -1.450 17.548 19.000 -0.004 0.000 0.810 88 A HN 0.218 nan 8.150 nan 0.000 0.446 89 A N -0.735 122.085 122.820 0.000 0.000 1.970 89 A HA 0.138 4.457 4.320 -0.000 0.000 0.216 89 A C 2.053 179.646 177.584 0.015 0.000 1.170 89 A CA 1.154 53.193 52.037 0.003 0.000 0.645 89 A CB -0.386 18.613 19.000 -0.002 0.000 0.816 89 A HN 0.518 nan 8.150 nan 0.000 0.447 90 I N -0.295 120.288 120.570 0.022 0.000 2.928 90 I HA -0.022 4.147 4.170 -0.000 0.000 0.266 90 I C 0.857 176.989 176.117 0.025 0.000 1.234 90 I CA 0.158 61.475 61.300 0.028 0.000 1.483 90 I CB -0.050 37.971 38.000 0.036 0.000 1.097 90 I HN 0.389 nan 8.210 nan 0.000 0.455 91 E N 0.737 120.950 120.200 0.022 0.000 2.465 91 E HA 0.045 4.394 4.350 -0.000 0.000 0.260 91 E C 1.011 177.621 176.600 0.016 0.000 0.980 91 E CA 0.886 57.298 56.400 0.020 0.000 0.927 91 E CB 0.181 29.892 29.700 0.018 0.000 0.934 91 E HN 0.498 nan 8.360 nan 0.000 0.459 92 G N 3.196 112.006 108.800 0.017 0.000 2.162 92 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.260 92 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.260 92 G C 0.108 175.015 174.900 0.013 0.000 0.976 92 G CA 0.078 45.186 45.100 0.013 0.000 0.655 92 G HN 0.612 nan 8.290 nan 0.000 0.533 93 C N 0.582 119.892 119.300 0.017 0.000 2.405 93 C HA 0.600 5.060 4.460 -0.000 0.000 0.365 93 C C 1.179 176.180 174.990 0.019 0.000 1.233 93 C CA -0.278 58.750 59.018 0.016 0.000 2.230 93 C CB 1.262 29.013 27.740 0.019 0.000 2.443 93 C HN 0.458 nan 8.230 nan 0.000 0.556 94 D N 0.432 120.841 120.400 0.016 0.000 2.407 94 D HA 0.309 4.949 4.640 -0.000 0.000 0.208 94 D C 0.311 176.623 176.300 0.021 0.000 1.083 94 D CA 0.548 54.559 54.000 0.018 0.000 0.844 94 D CB 0.664 41.473 40.800 0.014 0.000 0.967 94 D HN 0.697 nan 8.370 nan 0.000 0.506 95 A N 0.155 122.986 122.820 0.018 0.000 2.608 95 A HA 0.569 4.889 4.320 -0.000 0.000 0.292 95 A C -1.585 176.005 177.584 0.009 0.000 1.066 95 A CA -0.546 51.499 52.037 0.015 0.000 0.676 95 A CB 1.505 20.512 19.000 0.012 0.000 1.277 95 A HN -0.108 nan 8.150 nan 0.000 0.413 96 V N 0.417 120.329 119.914 -0.004 0.000 2.760 96 V HA 0.662 4.782 4.120 -0.000 0.000 0.309 96 V C -0.709 175.301 176.094 -0.140 0.000 1.077 96 V CA -0.617 61.678 62.300 -0.009 0.000 0.910 96 V CB 1.733 33.616 31.823 0.100 0.000 1.008 96 V HN 0.853 nan 8.190 nan 0.000 0.424 97 V N 3.004 122.838 119.914 -0.133 0.000 2.604 97 V HA 0.759 4.879 4.120 -0.000 0.000 0.305 97 V C -0.067 175.924 176.094 -0.172 0.000 1.043 97 V CA -0.197 61.973 62.300 -0.217 0.000 0.888 97 V CB 2.250 34.040 31.823 -0.055 0.000 0.995 97 V HN 0.994 nan 8.190 nan 0.000 0.429 98 T N 2.465 116.835 114.554 -0.306 0.000 2.909 98 T HA 0.660 5.010 4.350 -0.000 0.000 0.299 98 T C -0.517 173.906 174.700 -0.463 0.000 1.073 98 T CA -0.410 61.554 62.100 -0.226 0.000 0.999 98 T CB 2.185 71.028 68.868 -0.043 0.000 1.098 98 T HN 0.780 nan 8.240 nan 0.000 0.477 99 T N 0.040 114.352 114.554 -0.403 0.000 2.804 99 T HA 0.783 5.133 4.350 -0.000 0.000 0.290 99 T C 0.207 174.735 174.700 -0.287 0.000 1.099 99 T CA 0.932 62.630 62.100 -0.671 0.000 1.011 99 T CB 1.037 69.601 68.868 -0.506 0.000 1.291 99 T HN 1.358 nan 8.240 nan 0.000 0.523 100 G N 0.962 109.641 108.800 -0.201 0.000 2.527 100 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.227 100 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.227 100 G C -0.513 174.387 174.900 -0.001 0.000 1.291 100 G CA -0.254 44.811 45.100 -0.058 0.000 0.904 100 G HN 1.276 nan 8.290 nan 0.000 0.577 101 L N 0.611 121.799 121.223 -0.057 0.000 2.667 101 L HA 0.246 4.586 4.340 -0.000 0.000 0.278 101 L C 1.860 178.646 176.870 -0.140 0.000 1.217 101 L CA 1.110 55.897 54.840 -0.088 0.000 0.935 101 L CB 0.666 42.648 42.059 -0.128 0.000 1.193 101 L HN 1.043 nan 8.230 nan 0.000 0.493 102 L N 8.502 129.685 121.223 -0.066 0.000 2.017 102 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 102 L C -0.779 175.979 176.870 -0.187 0.000 1.073 102 L CA 1.854 56.677 54.840 -0.029 0.000 0.745 102 L CB -1.397 40.795 42.059 0.223 0.000 0.894 102 L HN 0.681 nan 8.230 nan 0.000 0.432 103 P HA -0.178 nan 4.420 nan 0.000 0.216 103 P C 1.426 178.456 177.300 -0.451 0.000 1.150 103 P CA 2.128 64.760 63.100 -0.780 0.000 0.837 103 P CB -0.220 30.777 31.700 -1.172 0.000 0.786 104 A N 0.516 122.991 122.820 -0.575 0.000 1.898 104 A HA -0.022 4.297 4.320 -0.000 0.000 0.216 104 A C 2.496 179.696 177.584 -0.639 0.000 1.181 104 A CA 2.093 53.559 52.037 -0.951 0.000 0.620 104 A CB -1.531 16.463 19.000 -1.677 0.000 0.819 104 A HN 0.213 nan 8.150 nan 0.000 0.442 105 A N -0.523 122.062 122.820 -0.393 0.000 1.902 105 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 105 A C 2.206 179.687 177.584 -0.173 0.000 1.181 105 A CA 1.853 53.789 52.037 -0.169 0.000 0.623 105 A CB -0.925 18.060 19.000 -0.025 0.000 0.818 105 A HN 0.404 nan 8.150 nan 0.000 0.443 106 V N -0.233 119.617 119.914 -0.108 0.000 2.427 106 V HA -0.218 3.901 4.120 -0.000 0.000 0.248 106 V C 3.013 179.111 176.094 0.006 0.000 1.051 106 V CA 1.752 64.079 62.300 0.045 0.000 1.048 106 V CB -1.169 30.816 31.823 0.270 0.000 0.666 106 V HN 0.626 nan 8.190 nan 0.000 0.456 107 A N -0.056 122.676 122.820 -0.147 0.000 1.877 107 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 107 A C 2.404 179.688 177.584 -0.500 0.000 1.186 107 A CA 2.152 53.887 52.037 -0.504 0.000 0.620 107 A CB -0.722 17.938 19.000 -0.567 0.000 0.822 107 A HN 0.324 nan 8.150 nan 0.000 0.443 108 V N 0.052 119.791 119.914 -0.292 0.000 2.295 108 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 108 V C 2.669 178.630 176.094 -0.221 0.000 1.049 108 V CA 2.342 64.547 62.300 -0.159 0.000 1.024 108 V CB -0.815 31.002 31.823 -0.010 0.000 0.648 108 V HN 0.665 nan 8.190 nan 0.000 0.447 109 R N -0.041 120.167 120.500 -0.487 0.000 2.096 109 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 109 R C 2.475 178.620 176.300 -0.258 0.000 1.127 109 R CA 1.799 57.403 56.100 -0.827 0.000 0.968 109 R CB -0.271 29.064 30.300 -1.609 0.000 0.861 109 R HN 0.519 nan 8.270 nan 0.000 0.440 110 S N 0.608 116.300 115.700 -0.013 0.000 2.370 110 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 110 S C 1.844 176.503 174.600 0.099 0.000 1.033 110 S CA 1.667 59.969 58.200 0.170 0.000 1.011 110 S CB -0.117 63.275 63.200 0.320 0.000 0.852 110 S HN 0.343 nan 8.310 nan 0.000 0.457 111 M N 0.864 120.461 119.600 -0.005 0.000 2.254 111 M HA -0.024 4.456 4.480 -0.000 0.000 0.265 111 M C 2.428 178.746 176.300 0.031 0.000 1.066 111 M CA 1.164 56.481 55.300 0.028 0.000 1.123 111 M CB -0.447 32.139 32.600 -0.023 0.000 1.388 111 M HN 0.388 nan 8.290 nan 0.000 0.425 112 A N 0.154 122.975 122.820 0.001 0.000 1.902 112 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 112 A C 1.997 179.600 177.584 0.032 0.000 1.181 112 A CA 1.958 54.009 52.037 0.023 0.000 0.623 112 A CB -0.774 18.247 19.000 0.035 0.000 0.818 112 A HN 0.562 nan 8.150 nan 0.000 0.443 113 E N -0.129 120.090 120.200 0.031 0.000 2.058 113 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 113 E C 2.034 178.676 176.600 0.069 0.000 0.997 113 E CA 1.735 58.174 56.400 0.065 0.000 0.801 113 E CB -0.114 29.659 29.700 0.122 0.000 0.746 113 E HN 0.490 nan 8.360 nan 0.000 0.450 114 K N 0.714 121.161 120.400 0.077 0.000 2.063 114 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 114 K C 1.993 178.627 176.600 0.058 0.000 1.048 114 K CA 1.374 57.706 56.287 0.074 0.000 0.928 114 K CB -0.314 32.242 32.500 0.093 0.000 0.713 114 K HN 0.212 nan 8.250 nan 0.000 0.442 115 L N -0.567 120.688 121.223 0.053 0.000 2.478 115 L HA 0.135 4.475 4.340 -0.000 0.000 0.223 115 L C 0.957 177.852 176.870 0.041 0.000 1.140 115 L CA 0.485 55.352 54.840 0.045 0.000 0.842 115 L CB -0.331 41.753 42.059 0.042 0.000 0.953 115 L HN 0.642 nan 8.230 nan 0.000 0.452 116 G N 1.782 110.608 108.800 0.043 0.000 2.246 116 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.273 116 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.273 116 G C 0.138 175.061 174.900 0.039 0.000 1.055 116 G CA 0.562 45.686 45.100 0.041 0.000 0.851 116 G HN 0.493 nan 8.290 nan 0.000 0.500 117 I N -2.521 118.074 120.570 0.042 0.000 2.562 117 I HA 0.770 4.939 4.170 -0.000 0.000 0.301 117 I C -1.976 174.170 176.117 0.049 0.000 1.003 117 I CA -3.299 58.026 61.300 0.041 0.000 1.127 117 I CB 1.918 39.941 38.000 0.039 0.000 1.304 117 I HN -0.109 nan 8.210 nan 0.000 0.446 118 P HA 0.040 nan 4.420 nan 0.000 0.268 118 P C -1.580 175.749 177.300 0.049 0.000 1.204 118 P CA 0.497 63.619 63.100 0.037 0.000 0.768 118 P CB 0.264 31.975 31.700 0.019 0.000 0.842 119 Y N 3.288 123.519 120.300 -0.115 0.000 2.409 119 Y HA 0.536 5.086 4.550 -0.000 0.000 0.343 119 Y C -0.491 175.261 175.900 -0.247 0.000 0.973 119 Y CA -0.935 57.068 58.100 -0.162 0.000 1.064 119 Y CB 1.621 39.982 38.460 -0.166 0.000 1.207 119 Y HN 0.189 nan 8.280 nan 0.000 0.452 120 R N 5.476 125.418 120.500 -0.930 0.000 2.532 120 R HA 0.237 4.576 4.340 -0.000 0.000 0.297 120 R C -2.002 173.638 176.300 -1.099 0.000 0.984 120 R CA -0.974 54.501 56.100 -1.041 0.000 0.884 120 R CB 1.671 31.142 30.300 -1.382 0.000 1.182 120 R HN 0.836 nan 8.270 nan 0.000 0.442 121 Y N 0.846 120.580 120.300 -0.943 0.000 2.387 121 Y HA 0.418 4.967 4.550 -0.001 0.000 0.330 121 Y C -0.376 175.269 175.900 -0.426 0.000 1.133 121 Y CA 0.044 57.760 58.100 -0.641 0.000 1.152 121 Y CB 1.828 40.015 38.460 -0.455 0.000 1.215 121 Y HN 0.448 nan 8.280 nan 0.000 0.466 122 T N 5.725 119.803 114.554 -0.792 0.000 2.848 122 T HA 0.534 4.884 4.350 -0.000 0.000 0.285 122 T C -0.918 173.435 174.700 -0.577 0.000 0.995 122 T CA -0.704 61.117 62.100 -0.467 0.000 0.970 122 T CB 0.918 69.574 68.868 -0.353 0.000 0.976 122 T HN 0.606 nan 8.240 nan 0.000 0.441 123 V N 1.890 121.659 119.914 -0.243 0.000 2.881 123 V HA 0.648 4.768 4.120 -0.000 0.000 0.316 123 V C 0.247 176.254 176.094 -0.146 0.000 1.070 123 V CA -0.837 61.389 62.300 -0.124 0.000 0.976 123 V CB 1.351 33.241 31.823 0.111 0.000 1.038 123 V HN 0.877 nan 8.190 nan 0.000 0.446 124 L N 1.309 122.489 121.223 -0.072 0.000 2.701 124 L HA 0.419 4.759 4.340 -0.000 0.000 0.238 124 L C 0.989 177.860 176.870 0.000 0.000 1.106 124 L CA 0.571 55.356 54.840 -0.092 0.000 0.898 124 L CB 0.814 42.820 42.059 -0.087 0.000 1.188 124 L HN 0.803 nan 8.230 nan 0.000 0.508 125 S N -0.644 115.060 115.700 0.007 0.000 2.547 125 S HA 0.420 4.889 4.470 -0.000 0.000 0.281 125 S C -2.033 172.430 174.600 -0.228 0.000 1.118 125 S CA -1.156 56.983 58.200 -0.102 0.000 0.947 125 S CB 1.760 64.844 63.200 -0.194 0.000 1.053 125 S HN -0.199 nan 8.310 nan 0.000 0.482 126 P HA -0.049 nan 4.420 nan 0.000 0.218 126 P C 0.446 177.604 177.300 -0.237 0.000 1.149 126 P CA 1.021 63.993 63.100 -0.214 0.000 0.817 126 P CB 0.048 31.629 31.700 -0.199 0.000 0.785 127 D N -1.226 118.905 120.400 -0.448 0.000 2.351 127 D HA -0.130 4.510 4.640 -0.000 0.000 0.216 127 D C 1.312 177.558 176.300 -0.091 0.000 0.968 127 D CA 0.969 54.778 54.000 -0.319 0.000 0.899 127 D CB -0.450 40.089 40.800 -0.435 0.000 0.907 127 D HN 0.345 nan 8.370 nan 0.000 0.514 128 H N -0.510 118.551 119.070 -0.015 0.000 2.551 128 H HA 0.219 4.775 4.556 -0.000 0.000 0.271 128 H C 0.633 176.057 175.328 0.160 0.000 0.984 128 H CA -0.217 55.882 56.048 0.086 0.000 1.164 128 H CB 0.049 29.881 29.762 0.118 0.000 1.437 128 H HN 0.121 nan 8.280 nan 0.000 0.550 129 L N 2.307 123.650 121.223 0.201 0.000 2.455 129 L HA 0.028 4.368 4.340 -0.000 0.000 0.272 129 L C -0.954 176.028 176.870 0.187 0.000 1.174 129 L CA -1.290 53.664 54.840 0.189 0.000 0.869 129 L CB 0.691 42.815 42.059 0.109 0.000 1.130 129 L HN -0.031 nan 8.230 nan 0.000 0.474 130 P HA -0.207 nan 4.420 nan 0.000 0.217 130 P C 1.432 178.822 177.300 0.150 0.000 1.151 130 P CA 1.452 64.673 63.100 0.202 0.000 0.849 130 P CB 0.126 31.896 31.700 0.117 0.000 0.787 131 S N -1.448 114.317 115.700 0.109 0.000 2.515 131 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 131 S C 1.447 176.083 174.600 0.061 0.000 0.987 131 S CA 0.754 58.999 58.200 0.075 0.000 0.936 131 S CB -0.742 62.496 63.200 0.063 0.000 0.766 131 S HN 0.118 nan 8.310 nan 0.000 0.528 132 E N 0.991 121.233 120.200 0.070 0.000 2.474 132 E HA 0.191 4.541 4.350 -0.000 0.000 0.195 132 E C 0.050 176.685 176.600 0.059 0.000 1.039 132 E CA 0.157 56.585 56.400 0.047 0.000 0.881 132 E CB 0.111 29.826 29.700 0.024 0.000 0.970 132 E HN 0.640 nan 8.360 nan 0.000 0.486 133 Q N 0.515 120.365 119.800 0.083 0.000 2.215 133 Q HA 0.290 4.629 4.340 -0.000 0.000 0.256 133 Q C 0.453 176.461 176.000 0.013 0.000 0.972 133 Q CA -0.459 55.385 55.803 0.068 0.000 0.889 133 Q CB 1.361 30.175 28.738 0.128 0.000 1.281 133 Q HN 0.010 nan 8.270 nan 0.000 0.456 134 S N -0.124 115.556 115.700 -0.032 0.000 2.614 134 S HA 0.023 4.492 4.470 -0.000 0.000 0.265 134 S C 0.996 175.548 174.600 -0.081 0.000 1.303 134 S CA -0.331 57.838 58.200 -0.052 0.000 1.000 134 S CB 1.068 64.229 63.200 -0.065 0.000 0.935 134 S HN 0.575 nan 8.310 nan 0.000 0.551 135 Q N 1.524 121.283 119.800 -0.067 0.000 2.096 135 Q HA -0.054 4.285 4.340 -0.000 0.000 0.204 135 Q C 2.186 178.110 176.000 -0.127 0.000 0.982 135 Q CA 2.360 58.116 55.803 -0.078 0.000 0.850 135 Q CB -1.148 27.556 28.738 -0.057 0.000 0.901 135 Q HN 0.944 nan 8.270 nan 0.000 0.422 136 A N 0.192 122.934 122.820 -0.131 0.000 1.902 136 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 136 A C 1.952 179.374 177.584 -0.270 0.000 1.181 136 A CA 1.743 53.683 52.037 -0.161 0.000 0.623 136 A CB -0.594 18.331 19.000 -0.124 0.000 0.818 136 A HN 0.569 nan 8.150 nan 0.000 0.443 137 E N -0.597 119.402 120.200 -0.334 0.000 2.047 137 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 137 E C 2.371 178.380 176.600 -0.984 0.000 0.987 137 E CA 1.065 57.073 56.400 -0.653 0.000 0.799 137 E CB -0.165 29.235 29.700 -0.499 0.000 0.752 137 E HN 0.523 nan 8.360 nan 0.000 0.449 138 R N 0.824 121.005 120.500 -0.532 0.000 2.081 138 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 138 R C 1.875 177.993 176.300 -0.303 0.000 1.131 138 R CA 1.443 57.320 56.100 -0.371 0.000 0.960 138 R CB -0.222 30.047 30.300 -0.051 0.000 0.856 138 R HN 0.177 nan 8.270 nan 0.000 0.436 139 D N 0.615 120.868 120.400 -0.245 0.000 2.104 139 D HA -0.216 4.423 4.640 -0.000 0.000 0.194 139 D C 1.784 177.971 176.300 -0.188 0.000 0.994 139 D CA 1.234 55.132 54.000 -0.170 0.000 0.830 139 D CB -0.197 40.519 40.800 -0.140 0.000 0.959 139 D HN 0.175 nan 8.370 nan 0.000 0.452 140 M N -0.459 118.959 119.600 -0.303 0.000 2.117 140 M HA -0.225 4.254 4.480 -0.000 0.000 0.262 140 M C 1.777 177.961 176.300 -0.193 0.000 1.065 140 M CA 1.388 56.529 55.300 -0.265 0.000 1.114 140 M CB -0.064 32.330 32.600 -0.342 0.000 1.361 140 M HN -0.016 nan 8.290 nan 0.000 0.408 141 Y N 0.650 120.783 120.300 -0.277 0.000 2.181 141 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 141 Y C 2.387 178.181 175.900 -0.177 0.000 1.146 141 Y CA 1.048 58.939 58.100 -0.348 0.000 1.164 141 Y CB -1.534 36.386 38.460 -0.900 0.000 0.982 141 Y HN 0.377 nan 8.280 nan 0.000 0.515 142 N N 0.307 119.024 118.700 0.028 0.000 2.084 142 N HA -0.179 4.560 4.740 -0.000 0.000 0.190 142 N C 1.778 177.314 175.510 0.043 0.000 1.030 142 N CA 1.444 54.561 53.050 0.112 0.000 0.849 142 N CB -0.385 38.191 38.487 0.149 0.000 1.012 142 N HN 0.529 nan 8.380 nan 0.000 0.423 143 Q N -0.120 119.683 119.800 0.004 0.000 2.084 143 Q HA -0.045 4.294 4.340 -0.000 0.000 0.202 143 Q C 2.185 178.155 176.000 -0.049 0.000 0.978 143 Q CA 1.385 57.176 55.803 -0.019 0.000 0.844 143 Q CB -0.308 28.413 28.738 -0.028 0.000 0.898 143 Q HN 0.392 nan 8.270 nan 0.000 0.426 144 G N 0.696 109.475 108.800 -0.035 0.000 2.421 144 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.216 144 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.216 144 G C 1.485 176.314 174.900 -0.119 0.000 1.171 144 G CA 0.889 45.968 45.100 -0.034 0.000 0.775 144 G HN 0.422 nan 8.290 nan 0.000 0.543 145 A N 1.093 123.813 122.820 -0.166 0.000 1.877 145 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 145 A C 2.110 179.236 177.584 -0.763 0.000 1.186 145 A CA 2.134 53.840 52.037 -0.551 0.000 0.620 145 A CB -0.458 18.387 19.000 -0.259 0.000 0.822 145 A HN 0.276 nan 8.150 nan 0.000 0.443 146 D N -0.463 119.723 120.400 -0.355 0.000 2.117 146 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 146 D C 2.204 178.366 176.300 -0.230 0.000 0.987 146 D CA 1.244 55.082 54.000 -0.271 0.000 0.829 146 D CB -0.326 40.387 40.800 -0.144 0.000 0.961 146 D HN 0.452 nan 8.370 nan 0.000 0.460 147 R N -0.272 120.123 120.500 -0.174 0.000 2.075 147 R HA -0.045 4.294 4.340 -0.000 0.000 0.232 147 R C 2.172 178.417 176.300 -0.091 0.000 1.126 147 R CA 0.501 56.538 56.100 -0.104 0.000 0.963 147 R CB -0.294 29.968 30.300 -0.063 0.000 0.858 147 R HN 0.128 nan 8.270 nan 0.000 0.435 148 L N 0.114 121.255 121.223 -0.138 0.000 2.095 148 L HA -0.034 4.306 4.340 -0.000 0.000 0.204 148 L C 1.115 178.055 176.870 0.117 0.000 1.080 148 L CA 1.709 56.554 54.840 0.008 0.000 0.759 148 L CB 0.095 42.224 42.059 0.115 0.000 0.914 148 L HN 0.245 nan 8.230 nan 0.000 0.439 149 F N -4.262 115.718 119.950 0.051 0.000 2.936 149 F HA 0.542 5.069 4.527 -0.001 0.000 0.334 149 F C 1.539 177.373 175.800 0.056 0.000 1.170 149 F CA -0.062 57.974 58.000 0.060 0.000 1.104 149 F CB -1.203 37.841 39.000 0.074 0.000 1.216 149 F HN -0.166 nan 8.300 nan 0.000 0.518 150 G N 0.955 109.690 108.800 -0.109 0.000 2.418 150 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.217 150 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.217 150 G C 1.165 176.072 174.900 0.011 0.000 1.158 150 G CA 1.412 46.474 45.100 -0.063 0.000 0.771 150 G HN 0.273 nan 8.290 nan 0.000 0.545 151 D N 0.971 121.379 120.400 0.015 0.000 2.117 151 D HA -0.013 4.627 4.640 -0.000 0.000 0.197 151 D C 2.834 179.159 176.300 0.043 0.000 0.987 151 D CA 1.219 55.226 54.000 0.012 0.000 0.829 151 D CB -0.484 40.319 40.800 0.006 0.000 0.961 151 D HN 0.292 nan 8.370 nan 0.000 0.460 152 A N 0.617 123.504 122.820 0.112 0.000 1.877 152 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 152 A C 2.545 180.258 177.584 0.214 0.000 1.186 152 A CA 1.333 53.472 52.037 0.169 0.000 0.620 152 A CB -0.840 18.300 19.000 0.234 0.000 0.822 152 A HN 0.139 nan 8.150 nan 0.000 0.443 153 V N 1.042 121.097 119.914 0.236 0.000 2.287 153 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 153 V C 2.305 178.442 176.094 0.073 0.000 1.053 153 V CA 2.233 64.678 62.300 0.242 0.000 1.027 153 V CB -0.965 31.039 31.823 0.301 0.000 0.646 153 V HN 0.557 nan 8.190 nan 0.000 0.447 154 N N 0.516 119.228 118.700 0.021 0.000 2.244 154 N HA -0.125 4.614 4.740 -0.000 0.000 0.183 154 N C 2.160 177.612 175.510 -0.097 0.000 1.016 154 N CA 1.706 54.729 53.050 -0.045 0.000 0.866 154 N CB -0.383 38.072 38.487 -0.053 0.000 0.980 154 N HN 0.677 nan 8.380 nan 0.000 0.430 155 S N -0.058 115.570 115.700 -0.120 0.000 2.368 155 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 155 S C 1.715 176.096 174.600 -0.365 0.000 1.030 155 S CA 1.040 59.107 58.200 -0.223 0.000 0.999 155 S CB -0.631 62.420 63.200 -0.248 0.000 0.844 155 S HN 0.406 nan 8.310 nan 0.000 0.459 156 H N 1.170 120.008 119.070 -0.387 0.000 2.428 156 H HA 0.232 4.788 4.556 -0.001 0.000 0.296 156 H C 2.537 177.484 175.328 -0.634 0.000 1.062 156 H CA 1.424 57.031 56.048 -0.735 0.000 1.350 156 H CB -0.043 28.765 29.762 -1.590 0.000 1.403 156 H HN 0.338 nan 8.280 nan 0.000 0.533 157 R N 0.243 120.566 120.500 -0.294 0.000 2.081 157 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 157 R C 2.519 178.785 176.300 -0.057 0.000 1.131 157 R CA 1.059 57.122 56.100 -0.062 0.000 0.960 157 R CB -0.266 30.037 30.300 0.005 0.000 0.856 157 R HN 0.301 nan 8.270 nan 0.000 0.436 158 A N 1.101 123.864 122.820 -0.095 0.000 1.908 158 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 158 A C 2.197 179.739 177.584 -0.070 0.000 1.181 158 A CA 1.996 53.988 52.037 -0.075 0.000 0.627 158 A CB -0.733 18.214 19.000 -0.088 0.000 0.818 158 A HN 0.469 nan 8.150 nan 0.000 0.445 159 S N 0.491 116.126 115.700 -0.109 0.000 2.419 159 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 159 S C 1.468 176.059 174.600 -0.015 0.000 1.019 159 S CA 1.415 59.569 58.200 -0.077 0.000 0.982 159 S CB -0.793 62.338 63.200 -0.114 0.000 0.789 159 S HN 1.010 nan 8.310 nan 0.000 0.490 160 I N -3.630 116.946 120.570 0.010 0.000 3.927 160 I HA 0.648 4.818 4.170 -0.000 0.000 0.332 160 I C 1.235 177.378 176.117 0.043 0.000 1.485 160 I CA -0.018 61.315 61.300 0.055 0.000 1.131 160 I CB -0.085 37.988 38.000 0.123 0.000 1.092 160 I HN 0.332 nan 8.210 nan 0.000 0.410 161 G N 1.778 110.588 108.800 0.017 0.000 2.176 161 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.253 161 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.253 161 G C 0.058 174.967 174.900 0.015 0.000 0.979 161 G CA 0.100 45.208 45.100 0.013 0.000 0.641 161 G HN 0.392 nan 8.290 nan 0.000 0.530 162 L N 2.157 123.394 121.223 0.023 0.000 2.418 162 L HA 0.443 4.783 4.340 -0.000 0.000 0.265 162 L C -0.943 175.924 176.870 -0.005 0.000 1.143 162 L CA -1.940 52.914 54.840 0.022 0.000 0.809 162 L CB 0.560 42.648 42.059 0.049 0.000 1.124 162 L HN 0.019 nan 8.230 nan 0.000 0.456 163 P HA 0.253 nan 4.420 nan 0.000 0.274 163 P C -2.672 174.595 177.300 -0.055 0.000 1.246 163 P CA -1.498 61.583 63.100 -0.031 0.000 0.795 163 P CB -0.216 31.468 31.700 -0.027 0.000 1.006 164 P HA 0.145 nan 4.420 nan 0.000 0.270 164 P C -0.535 176.684 177.300 -0.135 0.000 1.223 164 P CA 0.044 63.088 63.100 -0.093 0.000 0.785 164 P CB 0.417 32.066 31.700 -0.085 0.000 0.923 165 V N 0.464 120.267 119.914 -0.187 0.000 2.962 165 V HA 0.507 4.626 4.120 -0.000 0.000 0.313 165 V C -0.519 175.422 176.094 -0.255 0.000 1.099 165 V CA -0.625 61.511 62.300 -0.272 0.000 0.971 165 V CB 1.965 33.475 31.823 -0.520 0.000 1.028 165 V HN 0.790 nan 8.190 nan 0.000 0.430 166 E N 2.821 122.846 120.200 -0.291 0.000 2.428 166 E HA 0.572 4.922 4.350 -0.000 0.000 0.259 166 E C -0.902 175.523 176.600 -0.291 0.000 0.930 166 E CA -0.890 55.299 56.400 -0.352 0.000 0.823 166 E CB 1.285 30.682 29.700 -0.504 0.000 1.403 166 E HN 0.859 nan 8.360 nan 0.000 0.415 167 H N -0.386 118.676 119.070 -0.013 0.000 2.765 167 H HA -0.121 4.435 4.556 -0.000 0.000 0.332 167 H C 0.418 175.805 175.328 0.100 0.000 1.180 167 H CA 0.332 56.406 56.048 0.044 0.000 1.142 167 H CB -1.691 28.106 29.762 0.057 0.000 1.576 167 H HN 0.456 nan 8.280 nan 0.000 0.420 168 L N -0.372 120.945 121.223 0.157 0.000 2.291 168 L HA -0.159 4.181 4.340 -0.000 0.000 0.214 168 L C 2.441 179.480 176.870 0.283 0.000 1.120 168 L CA 1.269 56.231 54.840 0.203 0.000 0.799 168 L CB -0.287 41.843 42.059 0.119 0.000 0.925 168 L HN 0.534 nan 8.230 nan 0.000 0.446 169 Y N 1.162 121.544 120.300 0.137 0.000 2.163 169 Y HA -0.259 4.291 4.550 -0.001 0.000 0.288 169 Y C 2.224 178.183 175.900 0.098 0.000 1.136 169 Y CA 1.695 59.852 58.100 0.095 0.000 1.147 169 Y CB -0.100 38.376 38.460 0.027 0.000 0.987 169 Y HN 0.178 nan 8.280 nan 0.000 0.509 170 D N -0.560 119.919 120.400 0.131 0.000 2.133 170 D HA -0.254 4.386 4.640 -0.000 0.000 0.195 170 D C 1.908 178.250 176.300 0.069 0.000 0.997 170 D CA 1.845 55.875 54.000 0.051 0.000 0.840 170 D CB -0.831 40.059 40.800 0.150 0.000 0.947 170 D HN 0.482 nan 8.370 nan 0.000 0.452 171 Y N 1.235 121.546 120.300 0.019 0.000 2.133 171 Y HA -0.072 4.478 4.550 -0.001 0.000 0.287 171 Y C 2.420 178.282 175.900 -0.062 0.000 1.134 171 Y CA 2.072 60.166 58.100 -0.009 0.000 1.133 171 Y CB -0.584 37.878 38.460 0.004 0.000 0.987 171 Y HN -0.028 nan 8.280 nan 0.000 0.502 172 G N -1.748 107.030 108.800 -0.036 0.000 2.402 172 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 172 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 172 G C 1.361 176.000 174.900 -0.434 0.000 1.162 172 G CA 0.841 45.813 45.100 -0.213 0.000 0.777 172 G HN 0.536 nan 8.290 nan 0.000 0.539 173 Y N 1.479 121.387 120.300 -0.652 0.000 2.519 173 Y HA 0.132 4.681 4.550 -0.001 0.000 0.287 173 Y C 1.796 177.520 175.900 -0.294 0.000 1.128 173 Y CA 0.868 58.515 58.100 -0.755 0.000 1.282 173 Y CB 0.117 38.105 38.460 -0.786 0.000 1.027 173 Y HN 0.375 nan 8.280 nan 0.000 0.551 174 T N -2.091 112.425 114.554 -0.065 0.000 0.541 174 T HA -0.248 4.102 4.350 -0.000 0.000 0.774 174 T C 0.287 174.985 174.700 -0.004 0.000 0.992 174 T CA 0.336 62.424 62.100 -0.020 0.000 4.077 174 T CB -0.774 68.090 68.868 -0.007 0.000 2.303 174 T HN 0.493 nan 8.240 nan 0.000 0.398 175 D N -0.013 120.396 120.400 0.016 0.000 2.347 175 D HA 0.174 4.814 4.640 -0.000 0.000 0.215 175 D C 1.037 177.363 176.300 0.044 0.000 0.976 175 D CA 1.260 55.278 54.000 0.031 0.000 0.884 175 D CB -0.005 40.818 40.800 0.038 0.000 0.915 175 D HN 0.831 nan 8.370 nan 0.000 0.526 176 Q N 0.250 120.076 119.800 0.044 0.000 3.825 176 Q HA 0.258 4.598 4.340 -0.000 0.000 0.218 176 Q C -2.758 173.283 176.000 0.069 0.000 0.882 176 Q CA -1.381 54.464 55.803 0.070 0.000 0.766 176 Q CB 1.550 30.335 28.738 0.079 0.000 1.497 176 Q HN 0.012 nan 8.270 nan 0.000 0.428 177 P HA 0.060 nan 4.420 nan 0.000 0.272 177 P C -0.347 177.055 177.300 0.170 0.000 1.230 177 P CA -0.214 62.928 63.100 0.070 0.000 0.788 177 P CB 0.566 32.380 31.700 0.190 0.000 0.949 178 W N 1.294 122.587 121.300 -0.012 0.000 2.150 178 W HA 0.218 4.877 4.660 -0.000 0.000 0.341 178 W C 0.306 176.764 176.519 -0.101 0.000 1.276 178 W CA -0.076 57.246 57.345 -0.038 0.000 1.238 178 W CB -0.528 28.922 29.460 -0.016 0.000 1.128 178 W HN 0.141 nan 8.180 nan 0.000 0.581 179 L N 3.244 124.536 121.223 0.115 0.000 2.301 179 L HA 0.540 4.880 4.340 -0.000 0.000 0.278 179 L C 0.183 176.955 176.870 -0.163 0.000 1.022 179 L CA -0.509 54.312 54.840 -0.032 0.000 0.854 179 L CB 0.541 42.597 42.059 -0.006 0.000 1.226 179 L HN 0.406 nan 8.230 nan 0.000 0.429 180 A N 4.827 127.421 122.820 -0.377 0.000 3.056 180 A HA 0.784 5.104 4.320 -0.000 0.000 0.274 180 A C 0.180 177.522 177.584 -0.402 0.000 1.661 180 A CA 0.313 51.943 52.037 -0.678 0.000 1.363 180 A CB -0.716 17.282 19.000 -1.670 0.000 1.139 180 A HN 0.899 nan 8.150 nan 0.000 0.598 181 A N 1.054 123.755 122.820 -0.197 0.000 2.515 181 A HA 0.606 4.926 4.320 -0.000 0.000 0.298 181 A C -0.813 176.755 177.584 -0.028 0.000 1.059 181 A CA -0.626 51.364 52.037 -0.079 0.000 0.698 181 A CB 0.821 19.814 19.000 -0.013 0.000 1.289 181 A HN 0.543 nan 8.150 nan 0.000 0.404 182 D N 2.349 122.755 120.400 0.010 0.000 2.425 182 D HA 0.317 4.957 4.640 -0.000 0.000 0.247 182 D C -1.146 175.174 176.300 0.034 0.000 1.147 182 D CA -1.087 52.925 54.000 0.022 0.000 0.879 182 D CB 1.093 41.910 40.800 0.029 0.000 1.179 182 D HN 0.199 nan 8.370 nan 0.000 0.456 183 P HA -0.102 nan 4.420 nan 0.000 0.225 183 P C 1.184 178.499 177.300 0.024 0.000 1.156 183 P CA 0.367 63.480 63.100 0.021 0.000 0.787 183 P CB 0.347 32.053 31.700 0.010 0.000 0.802 184 V N 0.162 120.089 119.914 0.021 0.000 2.346 184 V HA -0.155 3.964 4.120 -0.000 0.000 0.244 184 V C 2.584 178.690 176.094 0.019 0.000 1.037 184 V CA 1.224 63.533 62.300 0.014 0.000 1.029 184 V CB -1.152 30.676 31.823 0.008 0.000 0.663 184 V HN 0.026 nan 8.190 nan 0.000 0.454 185 L N 0.026 121.274 121.223 0.040 0.000 2.093 185 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 185 L C 1.167 178.088 176.870 0.085 0.000 1.085 185 L CA 1.758 56.637 54.840 0.065 0.000 0.755 185 L CB -0.121 42.008 42.059 0.117 0.000 0.904 185 L HN 0.262 nan 8.230 nan 0.000 0.435 186 S N 1.509 117.279 115.700 0.117 0.000 2.158 186 S HA 0.381 4.850 4.470 -0.000 0.000 0.160 186 S C -2.586 172.071 174.600 0.094 0.000 1.693 186 S CA -1.011 57.289 58.200 0.166 0.000 1.251 186 S CB 0.747 64.069 63.200 0.203 0.000 1.153 186 S HN 0.153 nan 8.310 nan 0.000 0.439 187 P HA 0.202 nan 4.420 nan 0.000 0.271 187 P C -0.508 176.814 177.300 0.037 0.000 1.216 187 P CA -0.574 62.550 63.100 0.041 0.000 0.776 187 P CB 0.734 32.450 31.700 0.026 0.000 0.881 188 L N 4.201 125.437 121.223 0.022 0.000 2.312 188 L HA 0.343 4.683 4.340 -0.000 0.000 0.281 188 L C 0.953 177.832 176.870 0.015 0.000 1.070 188 L CA -0.760 54.089 54.840 0.015 0.000 0.805 188 L CB 0.660 42.727 42.059 0.013 0.000 1.174 188 L HN 0.378 nan 8.230 nan 0.000 0.434 189 R N 5.374 125.882 120.500 0.013 0.000 2.640 189 R HA 0.112 4.452 4.340 -0.000 0.000 0.270 189 R C -1.904 174.404 176.300 0.012 0.000 1.024 189 R CA -0.577 55.531 56.100 0.012 0.000 1.085 189 R CB -0.388 29.919 30.300 0.011 0.000 0.963 189 R HN 0.539 nan 8.270 nan 0.000 0.426 190 P HA -0.117 nan 4.420 nan 0.000 0.226 190 P C 0.758 178.065 177.300 0.012 0.000 1.153 190 P CA 1.192 64.298 63.100 0.010 0.000 0.777 190 P CB 0.065 31.770 31.700 0.008 0.000 0.794 191 T N -4.530 110.031 114.554 0.012 0.000 3.113 191 T HA -0.002 4.348 4.350 -0.000 0.000 0.256 191 T C 0.710 175.420 174.700 0.017 0.000 1.131 191 T CA -0.012 62.096 62.100 0.013 0.000 1.074 191 T CB -0.618 68.257 68.868 0.012 0.000 0.944 191 T HN -0.072 nan 8.240 nan 0.000 0.516 192 D N 1.253 121.664 120.400 0.019 0.000 2.393 192 D HA 0.203 4.843 4.640 -0.000 0.000 0.232 192 D C 0.758 177.074 176.300 0.027 0.000 1.192 192 D CA -0.488 53.527 54.000 0.025 0.000 0.882 192 D CB 0.362 41.179 40.800 0.027 0.000 1.038 192 D HN 0.283 nan 8.370 nan 0.000 0.499 193 L N 2.548 123.788 121.223 0.029 0.000 2.585 193 L HA 0.246 4.585 4.340 -0.000 0.000 0.226 193 L C 2.146 179.040 176.870 0.039 0.000 1.113 193 L CA 0.141 54.998 54.840 0.030 0.000 0.876 193 L CB 0.429 42.503 42.059 0.026 0.000 1.072 193 L HN 0.415 nan 8.230 nan 0.000 0.468 194 G N -0.420 108.408 108.800 0.047 0.000 2.441 194 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.212 194 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.212 194 G C 0.739 175.687 174.900 0.081 0.000 1.164 194 G CA 0.091 45.227 45.100 0.061 0.000 0.811 194 G HN 0.179 nan 8.290 nan 0.000 0.535 195 T N 1.507 116.107 114.554 0.076 0.000 2.853 195 T HA 0.349 4.699 4.350 -0.000 0.000 0.298 195 T C -0.092 174.660 174.700 0.087 0.000 0.978 195 T CA -0.142 62.015 62.100 0.096 0.000 1.152 195 T CB 1.901 70.815 68.868 0.075 0.000 0.914 195 T HN -0.089 nan 8.240 nan 0.000 0.539 196 V N 5.219 125.210 119.914 0.129 0.000 2.353 196 V HA 0.219 4.338 4.120 -0.000 0.000 0.264 196 V C 0.429 176.519 176.094 -0.007 0.000 1.049 196 V CA -0.437 61.891 62.300 0.046 0.000 0.896 196 V CB 0.871 32.706 31.823 0.020 0.000 1.025 196 V HN 0.812 nan 8.190 nan 0.000 0.475 197 Q N 3.159 122.942 119.800 -0.028 0.000 2.390 197 Q HA 0.216 4.556 4.340 -0.000 0.000 0.249 197 Q C 1.139 177.097 176.000 -0.070 0.000 0.996 197 Q CA -0.119 55.659 55.803 -0.041 0.000 0.899 197 Q CB 1.280 30.007 28.738 -0.018 0.000 1.216 197 Q HN 0.925 nan 8.270 nan 0.000 0.465 198 T N 0.486 114.986 114.554 -0.089 0.000 3.067 198 T HA 0.363 4.713 4.350 -0.000 0.000 0.257 198 T C 0.876 175.580 174.700 0.007 0.000 1.105 198 T CA 0.363 62.429 62.100 -0.056 0.000 1.104 198 T CB 0.084 68.980 68.868 0.046 0.000 0.925 198 T HN 0.867 nan 8.240 nan 0.000 0.498 199 G N 0.936 109.728 108.800 -0.014 0.000 2.662 199 G HA2 0.357 4.317 3.960 -0.000 0.000 0.686 199 G HA3 0.357 4.317 3.960 -0.000 0.000 0.686 199 G C -0.171 174.727 174.900 -0.004 0.000 1.271 199 G CA -0.604 44.501 45.100 0.008 0.000 0.816 199 G HN 1.019 nan 8.290 nan 0.000 0.608 200 A N 0.320 123.140 122.820 -0.000 0.000 2.466 200 A HA 0.513 4.833 4.320 -0.000 0.000 0.238 200 A C -0.002 177.686 177.584 0.175 0.000 1.074 200 A CA 0.463 52.487 52.037 -0.022 0.000 0.774 200 A CB 0.149 19.145 19.000 -0.006 0.000 1.015 200 A HN 1.203 nan 8.150 nan 0.000 0.498 201 W N 1.958 123.234 121.300 -0.041 0.000 2.311 201 W HA 0.556 5.215 4.660 -0.001 0.000 0.317 201 W C -0.544 175.951 176.519 -0.040 0.000 1.065 201 W CA -0.807 56.511 57.345 -0.046 0.000 1.364 201 W CB 0.121 29.553 29.460 -0.047 0.000 1.233 201 W HN 0.310 nan 8.180 nan 0.000 0.409 202 I N 4.285 124.955 120.570 0.168 0.000 2.436 202 I HA 0.280 4.449 4.170 -0.000 0.000 0.289 202 I C -0.443 175.702 176.117 0.047 0.000 1.010 202 I CA -1.023 60.327 61.300 0.083 0.000 1.098 202 I CB 2.131 40.166 38.000 0.059 0.000 1.266 202 I HN 0.073 nan 8.210 nan 0.000 0.434 203 L N 8.603 129.844 121.223 0.030 0.000 2.265 203 L HA 0.473 4.812 4.340 -0.000 0.000 0.288 203 L C -2.222 174.650 176.870 0.002 0.000 1.058 203 L CA -1.527 53.318 54.840 0.008 0.000 0.809 203 L CB 1.072 43.132 42.059 0.002 0.000 1.179 203 L HN 0.311 nan 8.230 nan 0.000 0.429 204 P HA 0.037 nan 4.420 nan 0.000 0.264 204 P C -1.218 176.078 177.300 -0.008 0.000 1.229 204 P CA -0.113 62.986 63.100 -0.001 0.000 0.780 204 P CB 0.363 32.064 31.700 0.002 0.000 0.808 205 D N 3.170 123.562 120.400 -0.013 0.000 2.339 205 D HA 0.034 4.673 4.640 -0.000 0.000 0.241 205 D C 0.649 176.937 176.300 -0.020 0.000 1.183 205 D CA 0.024 54.010 54.000 -0.023 0.000 0.859 205 D CB 0.663 41.440 40.800 -0.039 0.000 1.067 205 D HN 0.217 nan 8.370 nan 0.000 0.484 206 Q N 2.677 122.467 119.800 -0.016 0.000 2.319 206 Q HA 0.107 4.446 4.340 -0.000 0.000 0.202 206 Q C 0.112 176.104 176.000 -0.014 0.000 0.896 206 Q CA -0.063 55.732 55.803 -0.013 0.000 0.942 206 Q CB 0.595 29.328 28.738 -0.009 0.000 1.083 206 Q HN 0.349 nan 8.270 nan 0.000 0.510 207 R N 2.155 122.643 120.500 -0.019 0.000 2.489 207 R HA 0.164 4.504 4.340 -0.000 0.000 0.287 207 R C -2.201 174.090 176.300 -0.016 0.000 1.053 207 R CA -1.312 54.777 56.100 -0.018 0.000 1.036 207 R CB -0.155 30.130 30.300 -0.024 0.000 0.966 207 R HN -0.033 nan 8.270 nan 0.000 0.432 208 P HA 0.043 nan 4.420 nan 0.000 0.274 208 P C -0.319 176.979 177.300 -0.004 0.000 1.237 208 P CA -0.263 62.834 63.100 -0.004 0.000 0.793 208 P CB 0.556 32.256 31.700 0.000 0.000 0.977 209 L N 0.673 121.899 121.223 0.004 0.000 2.452 209 L HA 0.168 4.508 4.340 -0.000 0.000 0.267 209 L C 1.235 178.116 176.870 0.017 0.000 1.188 209 L CA -0.378 54.470 54.840 0.012 0.000 0.821 209 L CB 0.131 42.207 42.059 0.027 0.000 1.102 209 L HN 0.500 nan 8.230 nan 0.000 0.470 210 S N 1.268 116.980 115.700 0.019 0.000 2.576 210 S HA 0.122 4.592 4.470 -0.000 0.000 0.272 210 S C 1.136 175.753 174.600 0.029 0.000 1.352 210 S CA -0.140 58.071 58.200 0.019 0.000 1.021 210 S CB 1.268 64.477 63.200 0.015 0.000 0.887 210 S HN 0.712 nan 8.310 nan 0.000 0.542 211 A N 1.487 124.323 122.820 0.026 0.000 1.940 211 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 211 A C 2.022 179.634 177.584 0.047 0.000 1.176 211 A CA 1.865 53.921 52.037 0.032 0.000 0.631 211 A CB -1.101 17.914 19.000 0.025 0.000 0.814 211 A HN 0.906 nan 8.150 nan 0.000 0.446 212 E N -0.637 119.588 120.200 0.042 0.000 2.072 212 E HA -0.124 4.225 4.350 -0.000 0.000 0.191 212 E C 1.881 178.534 176.600 0.088 0.000 0.985 212 E CA 1.087 57.519 56.400 0.052 0.000 0.801 212 E CB -0.352 29.360 29.700 0.021 0.000 0.750 212 E HN 0.506 nan 8.360 nan 0.000 0.452 213 L N 0.945 122.212 121.223 0.074 0.000 2.072 213 L HA -0.087 4.252 4.340 -0.000 0.000 0.205 213 L C 1.825 178.788 176.870 0.154 0.000 1.079 213 L CA 1.748 56.657 54.840 0.116 0.000 0.752 213 L CB -0.318 41.788 42.059 0.079 0.000 0.906 213 L HN -0.006 nan 8.230 nan 0.000 0.436 214 E N 0.003 120.263 120.200 0.101 0.000 2.058 214 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 214 E C 2.063 178.719 176.600 0.094 0.000 0.997 214 E CA 1.350 57.801 56.400 0.085 0.000 0.801 214 E CB -0.730 29.003 29.700 0.054 0.000 0.746 214 E HN 0.633 nan 8.360 nan 0.000 0.450 215 G N 0.627 109.486 108.800 0.100 0.000 2.446 215 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 215 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 215 G C 1.516 176.494 174.900 0.131 0.000 1.168 215 G CA 0.751 45.909 45.100 0.097 0.000 0.771 215 G HN 0.249 nan 8.290 nan 0.000 0.551 216 F N 1.226 121.190 119.950 0.024 0.000 2.095 216 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 216 F C 2.525 178.343 175.800 0.031 0.000 1.104 216 F CA 1.275 59.292 58.000 0.028 0.000 1.232 216 F CB -0.215 38.805 39.000 0.034 0.000 0.987 216 F HN 0.048 nan 8.300 nan 0.000 0.475 217 L N -0.289 121.007 121.223 0.123 0.000 2.083 217 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 217 L C 2.497 179.342 176.870 -0.043 0.000 1.083 217 L CA 1.399 56.252 54.840 0.022 0.000 0.752 217 L CB -0.598 41.517 42.059 0.093 0.000 0.899 217 L HN 0.041 nan 8.230 nan 0.000 0.433 218 R N -0.193 120.298 120.500 -0.014 0.000 2.189 218 R HA 0.001 4.340 4.340 -0.000 0.000 0.218 218 R C 2.044 178.312 176.300 -0.053 0.000 1.074 218 R CA 0.887 56.974 56.100 -0.022 0.000 0.991 218 R CB -0.203 30.099 30.300 0.003 0.000 0.883 218 R HN 0.284 nan 8.270 nan 0.000 0.457 219 A N 0.375 123.139 122.820 -0.094 0.000 2.251 219 A HA 0.303 4.623 4.320 -0.000 0.000 0.209 219 A C 0.768 178.265 177.584 -0.144 0.000 1.187 219 A CA 0.762 52.737 52.037 -0.103 0.000 0.823 219 A CB 0.346 19.292 19.000 -0.090 0.000 0.846 219 A HN 0.377 nan 8.150 nan 0.000 0.486 220 G N -1.237 107.456 108.800 -0.178 0.000 2.490 220 G HA2 0.439 4.398 3.960 -0.000 0.000 0.308 220 G HA3 0.439 4.398 3.960 -0.000 0.000 0.308 220 G C -0.363 174.457 174.900 -0.134 0.000 1.286 220 G CA 0.147 45.150 45.100 -0.163 0.000 0.825 220 G HN 0.705 nan 8.290 nan 0.000 0.479 221 S N 0.072 115.709 115.700 -0.106 0.000 2.585 221 S HA 0.516 4.986 4.470 -0.000 0.000 0.273 221 S C -2.600 171.963 174.600 -0.062 0.000 1.339 221 S CA -0.756 57.406 58.200 -0.064 0.000 1.028 221 S CB 1.035 64.211 63.200 -0.040 0.000 0.906 221 S HN 0.365 nan 8.310 nan 0.000 0.528 222 P HA 0.206 nan 4.420 nan 0.000 0.261 222 P C -2.142 175.180 177.300 0.037 0.000 1.183 222 P CA -0.703 62.404 63.100 0.012 0.000 0.761 222 P CB -0.143 31.571 31.700 0.025 0.000 0.785 223 P HA 0.142 nan 4.420 nan 0.000 0.279 223 P C -0.848 176.543 177.300 0.152 0.000 1.276 223 P CA -0.252 62.934 63.100 0.143 0.000 0.801 223 P CB 0.845 32.723 31.700 0.297 0.000 1.127 224 V N 1.091 121.095 119.914 0.150 0.000 2.439 224 V HA 0.173 4.293 4.120 -0.000 0.000 0.282 224 V C 0.008 176.218 176.094 0.193 0.000 1.039 224 V CA -0.545 61.840 62.300 0.142 0.000 0.913 224 V CB 0.432 32.310 31.823 0.092 0.000 0.983 224 V HN 0.460 nan 8.190 nan 0.000 0.460 225 Y N 4.951 125.299 120.300 0.079 0.000 2.304 225 Y HA 0.589 5.138 4.550 -0.001 0.000 0.328 225 Y C -0.310 175.614 175.900 0.040 0.000 1.123 225 Y CA -0.189 57.969 58.100 0.097 0.000 1.218 225 Y CB 1.372 39.935 38.460 0.173 0.000 1.207 225 Y HN 0.393 nan 8.280 nan 0.000 0.495 226 V N 5.479 125.219 119.914 -0.291 0.000 2.531 226 V HA 0.810 4.930 4.120 -0.000 0.000 0.301 226 V C -0.105 175.736 176.094 -0.422 0.000 1.034 226 V CA -0.228 61.945 62.300 -0.213 0.000 0.865 226 V CB 1.257 33.032 31.823 -0.081 0.000 0.995 226 V HN 1.020 nan 8.190 nan 0.000 0.424 227 G N 2.236 110.890 108.800 -0.244 0.000 2.703 227 G HA2 0.620 4.580 3.960 -0.000 0.000 0.294 227 G HA3 0.620 4.580 3.960 -0.000 0.000 0.294 227 G C -1.151 173.578 174.900 -0.285 0.000 1.451 227 G CA -0.331 44.703 45.100 -0.109 0.000 0.869 227 G HN 0.408 nan 8.290 nan 0.000 0.516 228 F N 1.210 121.157 119.950 -0.005 0.000 2.724 228 F HA 0.441 4.968 4.527 -0.001 0.000 0.310 228 F C 1.667 177.063 175.800 -0.673 0.000 1.107 228 F CA 0.527 58.391 58.000 -0.226 0.000 1.218 228 F CB 0.963 39.897 39.000 -0.109 0.000 1.042 228 F HN 1.101 nan 8.300 nan 0.000 0.540 229 G N 0.733 109.349 108.800 -0.306 0.000 2.550 229 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.277 229 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.277 229 G C 1.139 175.805 174.900 -0.390 0.000 1.190 229 G CA 0.351 45.248 45.100 -0.338 0.000 0.971 229 G HN 0.169 nan 8.290 nan 0.000 0.559 230 S N 1.343 116.699 115.700 -0.573 0.000 2.527 230 S HA 0.374 4.844 4.470 -0.000 0.000 0.222 230 S C 1.295 175.733 174.600 -0.269 0.000 0.985 230 S CA 1.132 58.758 58.200 -0.957 0.000 0.921 230 S CB 0.030 62.462 63.200 -1.281 0.000 0.772 230 S HN 1.250 nan 8.310 nan 0.000 0.529 231 G N 2.410 111.118 108.800 -0.153 0.000 2.531 231 G HA2 0.523 4.482 3.960 -0.000 0.000 0.313 231 G HA3 0.523 4.482 3.960 -0.000 0.000 0.313 231 G C -2.795 172.134 174.900 0.049 0.000 1.238 231 G CA -1.541 43.563 45.100 0.008 0.000 0.994 231 G HN 0.066 nan 8.290 nan 0.000 0.493 232 P HA 0.380 nan 4.420 nan 0.000 0.272 232 P C -0.530 176.717 177.300 -0.089 0.000 1.230 232 P CA -0.003 63.100 63.100 0.005 0.000 0.788 232 P CB 1.256 32.961 31.700 0.008 0.000 0.949 233 A N 2.968 125.659 122.820 -0.214 0.000 2.320 233 A HA 0.719 5.039 4.320 -0.000 0.000 0.334 233 A C -2.239 175.073 177.584 -0.453 0.000 1.147 233 A CA -1.752 49.924 52.037 -0.602 0.000 0.820 233 A CB -0.174 18.464 19.000 -0.603 0.000 1.218 233 A HN 0.431 nan 8.150 nan 0.000 0.482 234 P HA 0.285 nan 4.420 nan 0.000 0.271 234 P C 0.002 177.180 177.300 -0.204 0.000 1.233 234 P CA 0.048 62.976 63.100 -0.286 0.000 0.789 234 P CB 0.383 31.931 31.700 -0.253 0.000 0.951 235 A N 1.942 124.694 122.820 -0.114 0.000 2.567 235 A HA 0.011 4.331 4.320 -0.000 0.000 0.240 235 A C 0.937 178.477 177.584 -0.073 0.000 1.053 235 A CA 0.109 52.100 52.037 -0.076 0.000 0.755 235 A CB -0.748 18.226 19.000 -0.043 0.000 0.978 235 A HN 0.686 nan 8.150 nan 0.000 0.507 236 E N -0.022 120.141 120.200 -0.061 0.000 2.586 236 E HA -0.347 4.003 4.350 -0.000 0.000 0.259 236 E C 1.081 177.651 176.600 -0.051 0.000 1.107 236 E CA 0.895 57.270 56.400 -0.043 0.000 0.754 236 E CB -2.429 27.257 29.700 -0.024 0.000 1.335 236 E HN 1.145 nan 8.360 nan 0.000 0.411 237 A N 0.776 123.539 122.820 -0.094 0.000 1.892 237 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 237 A C 2.504 180.087 177.584 -0.002 0.000 1.188 237 A CA 2.765 54.742 52.037 -0.100 0.000 0.631 237 A CB -0.540 18.296 19.000 -0.273 0.000 0.822 237 A HN 0.580 nan 8.150 nan 0.000 0.447 238 A N -0.679 122.139 122.820 -0.003 0.000 1.877 238 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 238 A C 2.290 179.883 177.584 0.016 0.000 1.186 238 A CA 1.772 53.820 52.037 0.018 0.000 0.620 238 A CB -0.528 18.475 19.000 0.006 0.000 0.822 238 A HN 0.558 nan 8.150 nan 0.000 0.443 239 R N -0.372 120.131 120.500 0.005 0.000 2.073 239 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 239 R C 1.991 178.299 176.300 0.014 0.000 1.134 239 R CA 1.870 57.975 56.100 0.008 0.000 0.952 239 R CB -0.444 29.858 30.300 0.003 0.000 0.850 239 R HN 0.308 nan 8.270 nan 0.000 0.433 240 V N 1.068 120.989 119.914 0.012 0.000 2.343 240 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 240 V C 2.507 178.618 176.094 0.029 0.000 1.051 240 V CA 1.964 64.274 62.300 0.017 0.000 1.036 240 V CB -0.709 31.119 31.823 0.008 0.000 0.654 240 V HN 0.551 nan 8.190 nan 0.000 0.451 241 A N -0.186 122.659 122.820 0.042 0.000 1.873 241 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 241 A C 2.175 179.784 177.584 0.041 0.000 1.186 241 A CA 1.831 53.900 52.037 0.053 0.000 0.616 241 A CB -0.532 18.520 19.000 0.086 0.000 0.823 241 A HN 0.484 nan 8.150 nan 0.000 0.442 242 I N -0.329 120.262 120.570 0.035 0.000 2.226 242 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 242 I C 2.495 178.633 176.117 0.034 0.000 1.100 242 I CA 1.643 62.963 61.300 0.033 0.000 1.374 242 I CB -0.369 37.647 38.000 0.026 0.000 1.057 242 I HN 0.428 nan 8.210 nan 0.000 0.413 243 E N 0.703 120.920 120.200 0.030 0.000 2.106 243 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 243 E C 2.323 178.942 176.600 0.031 0.000 0.984 243 E CA 1.149 57.566 56.400 0.028 0.000 0.806 243 E CB -0.144 29.570 29.700 0.024 0.000 0.750 243 E HN 0.518 nan 8.360 nan 0.000 0.458 244 A N 0.886 123.726 122.820 0.033 0.000 1.897 244 A HA -0.100 4.219 4.320 -0.000 0.000 0.215 244 A C 2.465 180.071 177.584 0.036 0.000 1.181 244 A CA 0.871 52.929 52.037 0.035 0.000 0.620 244 A CB -0.466 18.556 19.000 0.037 0.000 0.821 244 A HN 0.095 nan 8.150 nan 0.000 0.443 245 V N 0.035 119.973 119.914 0.039 0.000 2.358 245 V HA -0.251 3.868 4.120 -0.000 0.000 0.246 245 V C 2.601 178.721 176.094 0.043 0.000 1.047 245 V CA 2.149 64.476 62.300 0.044 0.000 1.035 245 V CB -0.826 31.029 31.823 0.053 0.000 0.658 245 V HN 0.514 nan 8.190 nan 0.000 0.452 246 R N 0.247 120.772 120.500 0.042 0.000 2.103 246 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 246 R C 2.404 178.723 176.300 0.031 0.000 1.142 246 R CA 1.584 57.707 56.100 0.038 0.000 0.960 246 R CB -0.664 29.658 30.300 0.036 0.000 0.858 246 R HN 0.538 nan 8.270 nan 0.000 0.439 247 A N 0.705 123.543 122.820 0.029 0.000 2.024 247 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 247 A C 1.700 179.298 177.584 0.024 0.000 1.164 247 A CA 1.197 53.249 52.037 0.025 0.000 0.643 247 A CB -0.099 18.917 19.000 0.026 0.000 0.806 247 A HN 0.205 nan 8.150 nan 0.000 0.451 248 Q N -1.305 118.511 119.800 0.026 0.000 2.320 248 Q HA 0.193 4.533 4.340 -0.000 0.000 0.201 248 Q C 1.054 177.067 176.000 0.022 0.000 0.910 248 Q CA 0.643 56.460 55.803 0.024 0.000 0.946 248 Q CB -0.040 28.714 28.738 0.026 0.000 1.062 248 Q HN 0.945 nan 8.270 nan 0.000 0.503 249 G N 1.637 110.451 108.800 0.023 0.000 2.176 249 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 249 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 249 G C 0.005 174.917 174.900 0.021 0.000 1.024 249 G CA 0.026 45.138 45.100 0.019 0.000 0.755 249 G HN 0.087 nan 8.290 nan 0.000 0.507 250 R N -0.439 120.079 120.500 0.031 0.000 2.778 250 R HA 0.566 4.905 4.340 -0.000 0.000 0.277 250 R C 0.754 177.089 176.300 0.059 0.000 0.977 250 R CA -0.848 55.275 56.100 0.039 0.000 0.950 250 R CB 1.106 31.433 30.300 0.046 0.000 1.165 250 R HN 0.353 nan 8.270 nan 0.000 0.474 251 R N 0.222 120.763 120.500 0.068 0.000 2.577 251 R HA 0.475 4.815 4.340 -0.000 0.000 0.269 251 R C -0.277 176.145 176.300 0.205 0.000 1.084 251 R CA -0.660 55.523 56.100 0.138 0.000 1.163 251 R CB 0.713 31.060 30.300 0.078 0.000 1.100 251 R HN 0.193 nan 8.270 nan 0.000 0.547 252 V N 1.517 121.598 119.914 0.277 0.000 2.540 252 V HA 0.275 4.395 4.120 -0.000 0.000 0.302 252 V C -0.398 175.777 176.094 0.135 0.000 1.035 252 V CA -0.887 61.518 62.300 0.174 0.000 0.873 252 V CB 1.992 33.864 31.823 0.082 0.000 0.992 252 V HN 0.415 nan 8.190 nan 0.000 0.428 253 V N 5.787 125.758 119.914 0.094 0.000 2.328 253 V HA 0.395 4.514 4.120 -0.000 0.000 0.278 253 V C -0.343 175.646 176.094 -0.175 0.000 1.021 253 V CA -0.402 61.871 62.300 -0.046 0.000 0.838 253 V CB 1.382 33.275 31.823 0.117 0.000 0.999 253 V HN 0.664 nan 8.190 nan 0.000 0.447 254 L N 5.291 126.399 121.223 -0.191 0.000 2.265 254 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 254 L C 0.425 177.169 176.870 -0.211 0.000 1.033 254 L CA 0.523 55.243 54.840 -0.201 0.000 0.814 254 L CB 1.609 43.608 42.059 -0.101 0.000 1.203 254 L HN 0.616 nan 8.230 nan 0.000 0.423 255 S N 2.135 117.643 115.700 -0.319 0.000 2.474 255 S HA 0.191 4.660 4.470 -0.000 0.000 0.276 255 S C 1.389 175.978 174.600 -0.018 0.000 1.227 255 S CA 0.052 58.166 58.200 -0.144 0.000 1.050 255 S CB 0.583 63.714 63.200 -0.116 0.000 0.939 255 S HN 0.884 nan 8.310 nan 0.000 0.490 256 S N 5.126 120.838 115.700 0.020 0.000 2.368 256 S HA 0.176 4.646 4.470 -0.000 0.000 0.225 256 S C 1.484 176.147 174.600 0.105 0.000 1.030 256 S CA 0.425 58.655 58.200 0.050 0.000 0.999 256 S CB -1.695 61.529 63.200 0.040 0.000 0.844 256 S HN 1.857 nan 8.310 nan 0.000 0.459 257 G N 0.580 109.467 108.800 0.144 0.000 2.749 257 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 257 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 257 G C 0.141 175.241 174.900 0.334 0.000 1.364 257 G CA 0.101 45.329 45.100 0.214 0.000 0.888 257 G HN 0.386 nan 8.290 nan 0.000 0.566 258 W N 0.159 121.478 121.300 0.032 0.000 2.519 258 W HA 0.294 4.954 4.660 0.000 0.000 0.266 258 W C 2.876 179.402 176.519 0.011 0.000 1.253 258 W CA 1.634 58.991 57.345 0.019 0.000 1.274 258 W CB -1.134 28.341 29.460 0.026 0.000 1.114 258 W HN 0.947 nan 8.180 nan 0.000 0.596 259 A N -0.091 122.864 122.820 0.225 0.000 2.121 259 A HA 0.289 4.609 4.320 -0.000 0.000 0.218 259 A C 1.900 179.529 177.584 0.074 0.000 1.154 259 A CA 1.358 53.463 52.037 0.114 0.000 0.679 259 A CB -0.943 18.092 19.000 0.060 0.000 0.795 259 A HN 0.591 nan 8.150 nan 0.000 0.458 260 G N -0.732 108.120 108.800 0.086 0.000 2.256 260 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.272 260 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.272 260 G C -0.019 174.899 174.900 0.030 0.000 1.076 260 G CA 0.241 45.370 45.100 0.048 0.000 0.882 260 G HN 0.474 nan 8.290 nan 0.000 0.497 261 L N -0.340 120.906 121.223 0.038 0.000 2.461 261 L HA 0.548 4.888 4.340 -0.000 0.000 0.272 261 L C 1.245 178.120 176.870 0.008 0.000 1.197 261 L CA 0.617 55.471 54.840 0.022 0.000 0.836 261 L CB 0.736 42.819 42.059 0.041 0.000 1.105 261 L HN 0.395 nan 8.230 nan 0.000 0.477 262 G N 1.061 109.860 108.800 -0.001 0.000 2.725 262 G HA2 0.510 4.470 3.960 -0.000 0.000 0.288 262 G HA3 0.510 4.470 3.960 -0.000 0.000 0.288 262 G C -1.175 173.718 174.900 -0.012 0.000 1.399 262 G CA -1.008 44.086 45.100 -0.010 0.000 0.859 262 G HN 0.685 nan 8.290 nan 0.000 0.479 263 R N -1.105 119.385 120.500 -0.017 0.000 2.784 263 R HA 0.287 4.627 4.340 -0.000 0.000 0.266 263 R C 0.726 177.022 176.300 -0.006 0.000 1.044 263 R CA 0.175 56.266 56.100 -0.014 0.000 1.151 263 R CB 0.513 30.802 30.300 -0.018 0.000 1.037 263 R HN 0.653 nan 8.270 nan 0.000 0.478 264 I N -2.888 117.682 120.570 -0.001 0.000 4.057 264 I HA 0.276 4.446 4.170 -0.000 0.000 0.334 264 I C -0.856 175.264 176.117 0.004 0.000 1.308 264 I CA -0.409 60.893 61.300 0.002 0.000 1.125 264 I CB -0.061 37.942 38.000 0.005 0.000 1.034 264 I HN 0.759 nan 8.210 nan 0.000 0.401 265 D N -0.785 119.619 120.400 0.006 0.000 2.779 265 D HA 0.164 4.804 4.640 -0.000 0.000 0.331 265 D C -0.178 176.128 176.300 0.009 0.000 1.331 265 D CA -0.561 53.445 54.000 0.009 0.000 0.866 265 D CB 0.343 41.151 40.800 0.013 0.000 1.409 265 D HN -0.171 nan 8.370 nan 0.000 0.486 266 E N -0.304 119.904 120.200 0.013 0.000 2.403 266 E HA 0.263 4.613 4.350 -0.000 0.000 0.188 266 E C 0.558 177.173 176.600 0.025 0.000 1.056 266 E CA -0.079 56.330 56.400 0.015 0.000 0.892 266 E CB 0.025 29.734 29.700 0.014 0.000 1.049 266 E HN 0.512 nan 8.360 nan 0.000 0.465 267 G N 2.550 111.368 108.800 0.030 0.000 2.305 267 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.243 267 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.243 267 G C 0.561 175.501 174.900 0.066 0.000 1.288 267 G CA -0.224 44.902 45.100 0.045 0.000 0.901 267 G HN 0.066 nan 8.290 nan 0.000 0.516 268 D N 1.247 121.696 120.400 0.082 0.000 2.336 268 D HA -0.079 4.561 4.640 -0.000 0.000 0.229 268 D C 1.009 177.439 176.300 0.218 0.000 1.061 268 D CA 0.379 54.454 54.000 0.126 0.000 0.875 268 D CB 0.257 41.117 40.800 0.099 0.000 0.904 268 D HN 0.441 nan 8.370 nan 0.000 0.525 269 D N -0.458 120.053 120.400 0.185 0.000 2.328 269 D HA -0.005 4.635 4.640 -0.000 0.000 0.226 269 D C -0.200 176.312 176.300 0.354 0.000 1.066 269 D CA -0.457 53.686 54.000 0.238 0.000 0.861 269 D CB -0.682 40.193 40.800 0.125 0.000 0.912 269 D HN 0.074 nan 8.370 nan 0.000 0.521 270 C N 0.588 120.029 119.300 0.235 0.000 2.498 270 C HA 0.694 5.154 4.460 -0.000 0.000 0.316 270 C C -0.737 174.103 174.990 -0.250 0.000 1.209 270 C CA -1.009 58.031 59.018 0.037 0.000 1.518 270 C CB 1.072 28.815 27.740 0.006 0.000 2.147 270 C HN 0.364 nan 8.230 nan 0.000 0.483 271 L N 3.653 124.521 121.223 -0.592 0.000 2.381 271 L HA 0.743 5.083 4.340 -0.000 0.000 0.274 271 L C -0.760 175.903 176.870 -0.345 0.000 0.988 271 L CA -0.071 54.388 54.840 -0.634 0.000 0.824 271 L CB 1.654 42.988 42.059 -1.209 0.000 1.263 271 L HN 0.529 nan 8.230 nan 0.000 0.410 272 V N 5.529 125.319 119.914 -0.207 0.000 2.432 272 V HA 0.602 4.722 4.120 -0.000 0.000 0.275 272 V C -0.094 175.938 176.094 -0.103 0.000 1.043 272 V CA -0.411 61.811 62.300 -0.129 0.000 0.925 272 V CB 1.458 33.234 31.823 -0.079 0.000 0.985 272 V HN 0.628 nan 8.190 nan 0.000 0.466 273 V N 2.278 122.147 119.914 -0.075 0.000 2.864 273 V HA 1.026 5.146 4.120 -0.000 0.000 0.314 273 V C 0.410 176.508 176.094 0.006 0.000 1.073 273 V CA 0.009 62.291 62.300 -0.029 0.000 0.956 273 V CB 1.484 33.308 31.823 0.001 0.000 1.023 273 V HN 0.808 nan 8.190 nan 0.000 0.435 274 G N 1.366 110.177 108.800 0.017 0.000 2.829 274 G HA2 0.404 4.364 3.960 -0.000 0.000 0.173 274 G HA3 0.404 4.364 3.960 -0.000 0.000 0.173 274 G C -0.104 174.825 174.900 0.048 0.000 1.476 274 G CA -0.192 44.931 45.100 0.038 0.000 1.072 274 G HN 1.073 nan 8.290 nan 0.000 0.577 275 E N -0.302 119.920 120.200 0.037 0.000 2.415 275 E HA 0.305 4.655 4.350 -0.000 0.000 0.263 275 E C 0.059 176.644 176.600 -0.026 0.000 0.995 275 E CA -0.003 56.400 56.400 0.005 0.000 0.915 275 E CB 0.625 30.332 29.700 0.013 0.000 0.951 275 E HN 0.619 nan 8.360 nan 0.000 0.449 276 V N 2.001 121.862 119.914 -0.088 0.000 3.130 276 V HA 0.505 4.624 4.120 -0.000 0.000 0.310 276 V C -0.334 175.647 176.094 -0.189 0.000 1.158 276 V CA -1.306 60.943 62.300 -0.085 0.000 1.029 276 V CB 1.957 33.784 31.823 0.007 0.000 1.057 276 V HN 0.696 nan 8.190 nan 0.000 0.436 277 N N 0.724 119.346 118.700 -0.129 0.000 2.421 277 N HA 0.194 4.934 4.740 -0.000 0.000 0.260 277 N C 0.839 176.229 175.510 -0.200 0.000 1.173 277 N CA 0.525 53.487 53.050 -0.146 0.000 0.960 277 N CB -0.397 38.040 38.487 -0.082 0.000 1.273 277 N HN 0.937 nan 8.380 nan 0.000 0.497 278 H N 1.944 120.760 119.070 -0.422 0.000 2.353 278 H HA -0.111 4.444 4.556 -0.000 0.000 0.300 278 H C 1.210 176.127 175.328 -0.684 0.000 1.090 278 H CA 1.213 56.712 56.048 -0.914 0.000 1.327 278 H CB 0.626 29.829 29.762 -0.931 0.000 1.383 278 H HN 0.645 nan 8.280 nan 0.000 0.508 279 Q N 0.035 119.729 119.800 -0.177 0.000 2.096 279 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 279 Q C 2.468 178.435 176.000 -0.055 0.000 0.982 279 Q CA 1.595 57.354 55.803 -0.072 0.000 0.850 279 Q CB 0.148 28.867 28.738 -0.033 0.000 0.901 279 Q HN 0.279 nan 8.270 nan 0.000 0.422 280 V N 0.341 120.211 119.914 -0.074 0.000 2.346 280 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 280 V C 2.027 178.105 176.094 -0.027 0.000 1.037 280 V CA 1.122 63.401 62.300 -0.035 0.000 1.029 280 V CB -0.435 31.372 31.823 -0.027 0.000 0.663 280 V HN 0.301 nan 8.190 nan 0.000 0.454 281 L N -0.331 120.842 121.223 -0.084 0.000 2.046 281 L HA -0.110 4.229 4.340 -0.000 0.000 0.208 281 L C 2.131 179.047 176.870 0.077 0.000 1.077 281 L CA 2.141 56.966 54.840 -0.025 0.000 0.747 281 L CB -0.786 41.235 42.059 -0.064 0.000 0.896 281 L HN 0.241 nan 8.230 nan 0.000 0.432 282 F N 0.101 120.007 119.950 -0.074 0.000 2.451 282 F HA 0.093 4.619 4.527 -0.000 0.000 0.299 282 F C 2.424 178.186 175.800 -0.063 0.000 1.101 282 F CA 0.564 58.489 58.000 -0.124 0.000 1.436 282 F CB -1.658 37.215 39.000 -0.213 0.000 1.074 282 F HN 0.221 nan 8.300 nan 0.000 0.553 283 G N -0.479 108.401 108.800 0.132 0.000 2.744 283 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.211 283 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.211 283 G C 1.528 176.467 174.900 0.065 0.000 1.143 283 G CA -0.031 45.114 45.100 0.075 0.000 0.788 283 G HN 0.283 nan 8.290 nan 0.000 0.534 284 R N -0.399 120.153 120.500 0.086 0.000 2.600 284 R HA 0.267 4.607 4.340 -0.000 0.000 0.392 284 R C -0.250 176.108 176.300 0.098 0.000 1.032 284 R CA -0.143 56.003 56.100 0.077 0.000 1.139 284 R CB 1.267 31.610 30.300 0.072 0.000 1.400 284 R HN 0.273 nan 8.270 nan 0.000 0.566 285 V N -3.715 116.266 119.914 0.113 0.000 2.919 285 V HA 0.729 4.849 4.120 -0.000 0.000 0.316 285 V C 0.875 177.010 176.094 0.068 0.000 1.077 285 V CA -0.631 61.741 62.300 0.119 0.000 0.977 285 V CB 1.837 33.768 31.823 0.181 0.000 1.039 285 V HN 0.025 nan 8.190 nan 0.000 0.441 286 A N 1.985 124.842 122.820 0.062 0.000 1.970 286 A HA 0.780 5.100 4.320 -0.000 0.000 0.216 286 A C 1.188 178.782 177.584 0.017 0.000 1.170 286 A CA 1.179 53.236 52.037 0.034 0.000 0.645 286 A CB -0.360 18.660 19.000 0.034 0.000 0.816 286 A HN 2.254 nan 8.150 nan 0.000 0.447 287 A N -2.258 120.574 122.820 0.021 0.000 2.601 287 A HA 0.568 4.887 4.320 -0.000 0.000 0.291 287 A C -1.556 176.018 177.584 -0.016 0.000 1.075 287 A CA -0.292 51.738 52.037 -0.013 0.000 0.671 287 A CB 0.681 19.681 19.000 0.000 0.000 1.277 287 A HN 0.551 nan 8.150 nan 0.000 0.417 288 V N 0.899 120.766 119.914 -0.079 0.000 2.483 288 V HA 0.496 4.615 4.120 -0.000 0.000 0.297 288 V C -0.550 175.559 176.094 0.025 0.000 1.027 288 V CA -0.600 61.651 62.300 -0.081 0.000 0.855 288 V CB 1.494 33.013 31.823 -0.507 0.000 0.995 288 V HN 0.741 nan 8.190 nan 0.000 0.424 289 V N 6.359 126.311 119.914 0.063 0.000 2.383 289 V HA 0.574 4.694 4.120 -0.000 0.000 0.275 289 V C 0.028 176.088 176.094 -0.056 0.000 1.036 289 V CA -0.224 62.057 62.300 -0.033 0.000 0.889 289 V CB 0.703 32.496 31.823 -0.049 0.000 0.985 289 V HN 1.070 nan 8.190 nan 0.000 0.459 290 H N 3.870 122.804 119.070 -0.227 0.000 2.933 290 H HA 0.396 4.952 4.556 -0.001 0.000 0.310 290 H C 0.192 175.405 175.328 -0.192 0.000 1.351 290 H CA -0.618 55.279 56.048 -0.251 0.000 1.137 290 H CB 1.225 30.928 29.762 -0.098 0.000 1.853 290 H HN 0.620 nan 8.280 nan 0.000 0.539 291 H N -0.643 118.321 119.070 -0.176 0.000 2.548 291 H HA 0.164 4.720 4.556 -0.001 0.000 0.268 291 H C 1.167 176.524 175.328 0.047 0.000 0.975 291 H CA 0.746 56.797 56.048 0.005 0.000 1.195 291 H CB -0.327 29.545 29.762 0.184 0.000 1.397 291 H HN 0.986 nan 8.280 nan 0.000 0.572 292 G N 0.412 109.074 108.800 -0.230 0.000 2.132 292 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.228 292 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.228 292 G C 0.698 175.436 174.900 -0.270 0.000 1.000 292 G CA 0.244 45.266 45.100 -0.130 0.000 0.693 292 G HN 0.872 nan 8.290 nan 0.000 0.515 293 G N -0.699 107.677 108.800 -0.706 0.000 2.554 293 G HA2 0.576 4.535 3.960 -0.000 0.000 0.238 293 G HA3 0.576 4.535 3.960 -0.000 0.000 0.238 293 G C 1.348 175.919 174.900 -0.550 0.000 1.259 293 G CA 0.807 45.626 45.100 -0.468 0.000 0.843 293 G HN 1.385 nan 8.290 nan 0.000 0.582 294 A N 1.739 124.226 122.820 -0.555 0.000 1.883 294 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 294 A C 2.639 179.945 177.584 -0.464 0.000 1.186 294 A CA 2.457 54.004 52.037 -0.818 0.000 0.624 294 A CB -1.007 17.803 19.000 -0.316 0.000 0.822 294 A HN 1.073 nan 8.150 nan 0.000 0.444 295 G N -1.586 107.062 108.800 -0.254 0.000 2.394 295 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.215 295 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.215 295 G C 1.567 176.386 174.900 -0.135 0.000 1.165 295 G CA 1.578 46.591 45.100 -0.144 0.000 0.784 295 G HN 0.438 nan 8.290 nan 0.000 0.535 296 T N 1.131 115.584 114.554 -0.169 0.000 2.737 296 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 296 T C 2.670 177.121 174.700 -0.416 0.000 1.038 296 T CA 1.776 63.748 62.100 -0.213 0.000 1.144 296 T CB -0.543 68.209 68.868 -0.193 0.000 0.866 296 T HN 0.283 nan 8.240 nan 0.000 0.434 297 T N 1.980 116.286 114.554 -0.413 0.000 2.720 297 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 297 T C 2.274 176.848 174.700 -0.211 0.000 1.037 297 T CA 1.698 63.622 62.100 -0.294 0.000 1.144 297 T CB -0.784 67.960 68.868 -0.207 0.000 0.864 297 T HN 0.405 nan 8.240 nan 0.000 0.444 298 T N 2.038 116.479 114.554 -0.187 0.000 2.684 298 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 298 T C 2.422 177.083 174.700 -0.066 0.000 1.036 298 T CA 1.265 63.309 62.100 -0.095 0.000 1.148 298 T CB -0.599 68.224 68.868 -0.075 0.000 0.863 298 T HN 0.458 nan 8.240 nan 0.000 0.436 299 A N 0.912 123.699 122.820 -0.054 0.000 1.902 299 A HA -0.036 4.283 4.320 -0.000 0.000 0.217 299 A C 2.602 180.209 177.584 0.039 0.000 1.181 299 A CA 1.361 53.422 52.037 0.039 0.000 0.623 299 A CB -0.985 18.095 19.000 0.133 0.000 0.818 299 A HN 0.357 nan 8.150 nan 0.000 0.443 300 V N -0.162 119.645 119.914 -0.178 0.000 2.343 300 V HA -0.224 3.895 4.120 -0.000 0.000 0.247 300 V C 2.740 178.721 176.094 -0.189 0.000 1.051 300 V CA 2.471 64.533 62.300 -0.396 0.000 1.036 300 V CB -1.340 30.072 31.823 -0.686 0.000 0.654 300 V HN 0.611 nan 8.190 nan 0.000 0.451 301 T N -0.060 114.416 114.554 -0.130 0.000 2.708 301 T HA -0.223 4.126 4.350 -0.000 0.000 0.266 301 T C 2.087 176.764 174.700 -0.039 0.000 1.037 301 T CA 1.762 63.820 62.100 -0.070 0.000 1.146 301 T CB -0.292 68.549 68.868 -0.044 0.000 0.865 301 T HN 0.299 nan 8.240 nan 0.000 0.435 302 R N 1.941 122.428 120.500 -0.022 0.000 2.120 302 R HA 0.115 4.454 4.340 -0.000 0.000 0.234 302 R C 2.199 178.504 176.300 0.009 0.000 1.123 302 R CA 1.562 57.662 56.100 -0.000 0.000 0.975 302 R CB -0.866 29.441 30.300 0.011 0.000 0.866 302 R HN 0.351 nan 8.270 nan 0.000 0.446 303 A N -0.896 121.936 122.820 0.020 0.000 2.119 303 A HA 0.231 4.550 4.320 -0.000 0.000 0.216 303 A C 1.563 179.153 177.584 0.010 0.000 1.152 303 A CA 0.900 52.962 52.037 0.041 0.000 0.708 303 A CB -0.597 18.477 19.000 0.122 0.000 0.805 303 A HN 0.605 nan 8.150 nan 0.000 0.460 304 G N -2.025 106.764 108.800 -0.019 0.000 2.147 304 G HA2 0.104 4.064 3.960 -0.000 0.000 0.244 304 G HA3 0.104 4.064 3.960 -0.000 0.000 0.244 304 G C 0.278 175.155 174.900 -0.038 0.000 1.005 304 G CA 0.374 45.459 45.100 -0.025 0.000 0.713 304 G HN 1.573 nan 8.290 nan 0.000 0.515 305 A N 0.402 123.178 122.820 -0.074 0.000 2.328 305 A HA 0.779 5.098 4.320 -0.000 0.000 0.284 305 A C -1.506 176.018 177.584 -0.099 0.000 1.160 305 A CA -1.299 50.683 52.037 -0.093 0.000 0.818 305 A CB 0.742 19.644 19.000 -0.163 0.000 1.087 305 A HN 0.152 nan 8.150 nan 0.000 0.504 306 P HA 0.144 nan 4.420 nan 0.000 0.268 306 P C -0.673 176.588 177.300 -0.064 0.000 1.208 306 P CA 0.300 63.369 63.100 -0.052 0.000 0.777 306 P CB 0.408 32.090 31.700 -0.031 0.000 0.875 307 Q N 0.126 119.898 119.800 -0.048 0.000 2.413 307 Q HA 0.648 4.987 4.340 -0.000 0.000 0.276 307 Q C -1.328 174.643 176.000 -0.047 0.000 1.099 307 Q CA -1.151 54.628 55.803 -0.040 0.000 0.814 307 Q CB 2.207 30.944 28.738 -0.001 0.000 1.379 307 Q HN 0.083 nan 8.270 nan 0.000 0.436 308 V N 1.816 121.688 119.914 -0.070 0.000 2.407 308 V HA 0.300 4.419 4.120 -0.000 0.000 0.291 308 V C -0.463 175.504 176.094 -0.212 0.000 1.018 308 V CA -0.761 61.490 62.300 -0.083 0.000 0.842 308 V CB 1.706 33.510 31.823 -0.031 0.000 0.996 308 V HN 0.546 nan 8.190 nan 0.000 0.426 309 V N 5.685 125.468 119.914 -0.219 0.000 2.407 309 V HA 0.391 4.511 4.120 -0.000 0.000 0.278 309 V C 0.044 176.071 176.094 -0.112 0.000 1.037 309 V CA -0.457 61.640 62.300 -0.339 0.000 0.900 309 V CB 1.756 33.410 31.823 -0.281 0.000 0.983 309 V HN 0.609 nan 8.190 nan 0.000 0.459 310 V N 7.591 127.446 119.914 -0.098 0.000 2.235 310 V HA 0.291 4.410 4.120 -0.000 0.000 0.266 310 V C -2.230 173.954 176.094 0.151 0.000 1.055 310 V CA -1.558 60.779 62.300 0.062 0.000 0.844 310 V CB 1.177 33.045 31.823 0.077 0.000 1.097 310 V HN 0.738 nan 8.190 nan 0.000 0.453 311 P HA 0.249 nan 4.420 nan 0.000 0.276 311 P C -0.113 177.290 177.300 0.172 0.000 1.230 311 P CA -0.080 63.108 63.100 0.146 0.000 0.776 311 P CB 1.777 33.544 31.700 0.112 0.000 0.888 312 Q N 2.175 122.094 119.800 0.198 0.000 2.304 312 Q HA 0.086 4.426 4.340 -0.000 0.000 0.204 312 Q C 0.723 176.803 176.000 0.134 0.000 0.936 312 Q CA 1.355 57.256 55.803 0.164 0.000 0.878 312 Q CB 0.260 29.107 28.738 0.181 0.000 0.983 312 Q HN 0.657 nan 8.270 nan 0.000 0.516 313 K N -3.027 117.463 120.400 0.150 0.000 2.672 313 K HA 0.622 4.942 4.320 -0.000 0.000 0.295 313 K C -0.262 176.429 176.600 0.152 0.000 1.042 313 K CA -0.224 56.143 56.287 0.133 0.000 0.869 313 K CB 0.953 33.525 32.500 0.120 0.000 1.541 313 K HN -0.040 nan 8.250 nan 0.000 0.396 314 A N 1.037 123.943 122.820 0.144 0.000 5.295 314 A HA -0.336 3.984 4.320 -0.000 0.000 0.313 314 A C 0.854 178.548 177.584 0.183 0.000 1.912 314 A CA 1.962 54.103 52.037 0.174 0.000 0.714 314 A CB -2.548 16.569 19.000 0.194 0.000 1.319 314 A HN 1.198 nan 8.150 nan 0.000 0.375 315 D N 0.323 120.856 120.400 0.222 0.000 2.349 315 D HA 0.074 4.713 4.640 -0.000 0.000 0.224 315 D C 1.473 177.950 176.300 0.296 0.000 1.029 315 D CA 1.262 55.371 54.000 0.181 0.000 0.879 315 D CB -0.502 40.386 40.800 0.148 0.000 0.906 315 D HN 0.746 nan 8.370 nan 0.000 0.528 316 Q N 0.207 120.164 119.800 0.261 0.000 2.079 316 Q HA -0.025 4.314 4.340 -0.000 0.000 0.200 316 Q C -0.525 175.590 176.000 0.191 0.000 0.974 316 Q CA 1.280 57.235 55.803 0.253 0.000 0.840 316 Q CB -0.866 27.984 28.738 0.186 0.000 0.898 316 Q HN 0.356 nan 8.270 nan 0.000 0.430 317 P HA -0.211 nan 4.420 nan 0.000 0.218 317 P C 0.740 178.076 177.300 0.059 0.000 1.148 317 P CA 1.045 64.199 63.100 0.091 0.000 0.822 317 P CB -0.120 31.630 31.700 0.083 0.000 0.784 318 Y N -0.789 119.470 120.300 -0.069 0.000 2.128 318 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 318 Y C 2.035 177.783 175.900 -0.254 0.000 1.154 318 Y CA 1.696 59.673 58.100 -0.205 0.000 1.149 318 Y CB -1.081 37.172 38.460 -0.344 0.000 0.976 318 Y HN -0.087 nan 8.280 nan 0.000 0.505 319 Y N -0.131 120.138 120.300 -0.051 0.000 2.242 319 Y HA -0.101 4.448 4.550 -0.001 0.000 0.291 319 Y C 2.685 178.491 175.900 -0.157 0.000 1.137 319 Y CA 1.117 59.129 58.100 -0.146 0.000 1.181 319 Y CB -1.093 37.366 38.460 -0.001 0.000 0.989 319 Y HN 0.261 nan 8.280 nan 0.000 0.527 320 A N 0.220 123.053 122.820 0.022 0.000 1.883 320 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 320 A C 2.603 180.138 177.584 -0.081 0.000 1.186 320 A CA 1.976 53.994 52.037 -0.032 0.000 0.624 320 A CB -1.509 17.486 19.000 -0.008 0.000 0.822 320 A HN 0.470 nan 8.150 nan 0.000 0.444 321 G N -0.925 107.797 108.800 -0.130 0.000 2.422 321 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 321 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 321 G C 1.687 176.465 174.900 -0.202 0.000 1.146 321 G CA 0.742 45.748 45.100 -0.155 0.000 0.769 321 G HN 0.393 nan 8.290 nan 0.000 0.547 322 R N 0.192 120.501 120.500 -0.318 0.000 2.075 322 R HA 0.006 4.345 4.340 -0.000 0.000 0.232 322 R C 2.706 178.924 176.300 -0.136 0.000 1.126 322 R CA 0.800 56.729 56.100 -0.285 0.000 0.963 322 R CB -1.249 28.803 30.300 -0.414 0.000 0.858 322 R HN 0.345 nan 8.270 nan 0.000 0.435 323 V N 1.415 121.275 119.914 -0.090 0.000 2.343 323 V HA -0.237 3.882 4.120 -0.000 0.000 0.247 323 V C 2.553 178.614 176.094 -0.055 0.000 1.051 323 V CA 1.919 64.189 62.300 -0.049 0.000 1.036 323 V CB -0.861 30.947 31.823 -0.027 0.000 0.654 323 V HN 0.331 nan 8.190 nan 0.000 0.451 324 A N 0.019 122.801 122.820 -0.063 0.000 1.902 324 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 324 A C 2.053 179.604 177.584 -0.054 0.000 1.181 324 A CA 2.237 54.242 52.037 -0.054 0.000 0.623 324 A CB -0.743 18.225 19.000 -0.053 0.000 0.818 324 A HN 0.610 nan 8.150 nan 0.000 0.443 325 D N -0.376 119.983 120.400 -0.069 0.000 2.144 325 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 325 D C 1.696 177.966 176.300 -0.051 0.000 0.984 325 D CA 1.016 54.978 54.000 -0.063 0.000 0.834 325 D CB -0.191 40.560 40.800 -0.081 0.000 0.955 325 D HN 0.415 nan 8.370 nan 0.000 0.465 326 L N -0.847 120.345 121.223 -0.052 0.000 2.376 326 L HA 0.149 4.489 4.340 -0.000 0.000 0.219 326 L C 1.727 178.578 176.870 -0.032 0.000 1.133 326 L CA 0.674 55.491 54.840 -0.039 0.000 0.816 326 L CB -0.236 41.801 42.059 -0.037 0.000 0.933 326 L HN 0.342 nan 8.230 nan 0.000 0.449 327 G N -0.061 108.719 108.800 -0.033 0.000 2.147 327 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.244 327 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.244 327 G C 0.691 175.575 174.900 -0.026 0.000 1.005 327 G CA 0.412 45.495 45.100 -0.028 0.000 0.713 327 G HN 0.343 nan 8.290 nan 0.000 0.515 328 V N -2.858 117.039 119.914 -0.029 0.000 3.578 328 V HA 0.734 4.854 4.120 -0.000 0.000 0.290 328 V C 1.037 177.112 176.094 -0.031 0.000 1.376 328 V CA 1.003 63.286 62.300 -0.029 0.000 1.083 328 V CB 0.288 32.093 31.823 -0.030 0.000 0.911 328 V HN 1.779 nan 8.190 nan 0.000 0.433 329 G N -0.733 108.048 108.800 -0.030 0.000 2.489 329 G HA2 0.527 4.487 3.960 -0.000 0.000 0.305 329 G HA3 0.527 4.487 3.960 -0.000 0.000 0.305 329 G C -1.798 173.085 174.900 -0.030 0.000 1.311 329 G CA -0.115 44.966 45.100 -0.031 0.000 0.813 329 G HN 0.270 nan 8.290 nan 0.000 0.480 330 V N 0.599 120.496 119.914 -0.027 0.000 2.459 330 V HA 0.680 4.800 4.120 -0.000 0.000 0.295 330 V C 0.591 176.674 176.094 -0.018 0.000 1.029 330 V CA -0.336 61.954 62.300 -0.018 0.000 0.874 330 V CB 1.385 33.208 31.823 0.000 0.000 0.985 330 V HN 1.383 nan 8.190 nan 0.000 0.438 331 A N 3.904 126.712 122.820 -0.020 0.000 2.437 331 A HA 0.301 4.620 4.320 -0.000 0.000 0.303 331 A C 0.273 177.867 177.584 0.017 0.000 1.324 331 A CA -0.205 51.827 52.037 -0.009 0.000 0.983 331 A CB -0.452 18.532 19.000 -0.026 0.000 1.142 331 A HN 0.949 nan 8.150 nan 0.000 0.541 332 H N 2.431 121.483 119.070 -0.029 0.000 2.928 332 H HA -0.023 4.533 4.556 -0.000 0.000 0.338 332 H C -0.731 174.599 175.328 0.003 0.000 1.047 332 H CA 0.622 56.665 56.048 -0.008 0.000 1.435 332 H CB 0.700 30.466 29.762 0.006 0.000 1.428 332 H HN 0.624 nan 8.280 nan 0.000 0.590 333 D N 3.386 123.462 120.400 -0.540 0.000 2.470 333 D HA 0.289 4.929 4.640 -0.000 0.000 0.226 333 D C 0.226 176.421 176.300 -0.174 0.000 1.196 333 D CA 1.074 54.906 54.000 -0.280 0.000 0.979 333 D CB -0.753 39.901 40.800 -0.244 0.000 1.059 333 D HN 0.924 nan 8.370 nan 0.000 0.515 334 G N 4.093 112.930 108.800 0.062 0.000 2.515 334 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.686 334 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.686 334 G C -2.240 172.823 174.900 0.272 0.000 1.274 334 G CA -0.414 44.775 45.100 0.149 0.000 0.874 334 G HN 0.219 nan 8.290 nan 0.000 0.631 335 P HA 0.148 nan 4.420 nan 0.000 0.236 335 P C 0.539 177.886 177.300 0.078 0.000 1.177 335 P CA 0.991 64.168 63.100 0.129 0.000 0.773 335 P CB 0.408 32.162 31.700 0.090 0.000 0.878 336 T N 2.073 116.683 114.554 0.094 0.000 3.064 336 T HA 0.387 4.737 4.350 -0.000 0.000 0.367 336 T C -2.676 172.063 174.700 0.066 0.000 1.202 336 T CA -1.376 60.744 62.100 0.033 0.000 1.133 336 T CB 1.063 69.945 68.868 0.024 0.000 1.074 336 T HN -0.043 nan 8.240 nan 0.000 0.519 337 P HA 0.282 nan 4.420 nan 0.000 0.272 337 P C 0.328 177.654 177.300 0.044 0.000 1.223 337 P CA -0.348 62.725 63.100 -0.044 0.000 0.784 337 P CB 0.466 31.988 31.700 -0.297 0.000 0.923 338 T N -2.508 112.106 114.554 0.100 0.000 2.936 338 T HA 0.247 4.597 4.350 -0.000 0.000 0.282 338 T C 1.218 175.953 174.700 0.059 0.000 1.003 338 T CA -0.735 61.404 62.100 0.064 0.000 1.005 338 T CB 0.360 69.267 68.868 0.065 0.000 1.097 338 T HN -0.008 nan 8.240 nan 0.000 0.532 339 V N 1.253 121.192 119.914 0.042 0.000 2.332 339 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 339 V C 2.714 178.837 176.094 0.048 0.000 1.055 339 V CA 2.145 64.468 62.300 0.039 0.000 1.038 339 V CB -1.093 30.748 31.823 0.030 0.000 0.651 339 V HN 0.867 nan 8.190 nan 0.000 0.450 340 E N 0.800 121.030 120.200 0.049 0.000 2.051 340 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 340 E C 2.467 179.106 176.600 0.066 0.000 0.991 340 E CA 1.703 58.132 56.400 0.048 0.000 0.799 340 E CB -0.585 29.138 29.700 0.038 0.000 0.748 340 E HN 0.756 nan 8.360 nan 0.000 0.449 341 S N 0.263 116.022 115.700 0.099 0.000 2.368 341 S HA -0.098 4.371 4.470 -0.000 0.000 0.224 341 S C 1.956 176.678 174.600 0.203 0.000 1.029 341 S CA 0.814 59.103 58.200 0.148 0.000 0.988 341 S CB -0.378 62.959 63.200 0.228 0.000 0.838 341 S HN 0.189 nan 8.310 nan 0.000 0.462 342 L N 1.909 123.232 121.223 0.167 0.000 2.109 342 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 342 L C 2.685 179.602 176.870 0.079 0.000 1.086 342 L CA 1.835 56.741 54.840 0.110 0.000 0.760 342 L CB -1.215 40.860 42.059 0.027 0.000 0.910 342 L HN 0.456 nan 8.230 nan 0.000 0.437 343 S N -0.780 114.958 115.700 0.064 0.000 2.368 343 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 343 S C 2.164 176.791 174.600 0.044 0.000 1.030 343 S CA 1.288 59.516 58.200 0.047 0.000 0.999 343 S CB -0.395 62.829 63.200 0.039 0.000 0.844 343 S HN 0.627 nan 8.310 nan 0.000 0.459 344 A N 1.253 124.102 122.820 0.049 0.000 1.902 344 A HA 0.195 4.515 4.320 -0.000 0.000 0.217 344 A C 2.459 180.065 177.584 0.038 0.000 1.181 344 A CA 1.869 53.928 52.037 0.036 0.000 0.623 344 A CB -1.356 17.661 19.000 0.030 0.000 0.818 344 A HN 0.748 nan 8.150 nan 0.000 0.443 345 A N -0.365 122.493 122.820 0.063 0.000 1.902 345 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 345 A C 2.180 179.788 177.584 0.039 0.000 1.181 345 A CA 1.468 53.542 52.037 0.062 0.000 0.623 345 A CB -0.586 18.490 19.000 0.126 0.000 0.818 345 A HN 0.464 nan 8.150 nan 0.000 0.443 346 L N -0.791 120.457 121.223 0.041 0.000 2.046 346 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 346 L C 3.118 180.001 176.870 0.021 0.000 1.077 346 L CA 1.012 55.868 54.840 0.027 0.000 0.747 346 L CB -0.508 41.570 42.059 0.031 0.000 0.896 346 L HN 0.447 nan 8.230 nan 0.000 0.432 347 A N -0.442 122.390 122.820 0.022 0.000 1.908 347 A HA -0.235 4.084 4.320 -0.000 0.000 0.218 347 A C 2.347 179.937 177.584 0.010 0.000 1.181 347 A CA 2.491 54.537 52.037 0.015 0.000 0.627 347 A CB -0.977 18.032 19.000 0.015 0.000 0.818 347 A HN 0.409 nan 8.150 nan 0.000 0.445 348 T N 0.239 114.798 114.554 0.009 0.000 2.746 348 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 348 T C 2.092 176.792 174.700 0.000 0.000 1.039 348 T CA 1.508 63.610 62.100 0.003 0.000 1.142 348 T CB -0.395 68.474 68.868 0.002 0.000 0.866 348 T HN 0.599 nan 8.240 nan 0.000 0.444 349 A N 0.586 123.407 122.820 0.002 0.000 2.168 349 A HA 0.220 4.539 4.320 -0.000 0.000 0.215 349 A C 1.873 179.456 177.584 -0.003 0.000 1.152 349 A CA 0.716 52.751 52.037 -0.004 0.000 0.716 349 A CB -0.525 18.472 19.000 -0.005 0.000 0.794 349 A HN 0.501 nan 8.150 nan 0.000 0.465 350 L N 0.672 121.896 121.223 0.003 0.000 2.700 350 L HA 0.089 4.429 4.340 -0.000 0.000 0.234 350 L C 1.004 177.875 176.870 0.002 0.000 1.156 350 L CA 0.103 54.946 54.840 0.004 0.000 0.946 350 L CB -0.083 41.981 42.059 0.010 0.000 1.216 350 L HN 0.427 nan 8.230 nan 0.000 0.493 351 T N -4.011 110.543 114.554 -0.000 0.000 2.899 351 T HA 0.182 4.532 4.350 -0.000 0.000 0.295 351 T C -1.639 173.059 174.700 -0.003 0.000 1.033 351 T CA -1.466 60.634 62.100 -0.001 0.000 1.084 351 T CB 1.180 70.046 68.868 -0.003 0.000 0.979 351 T HN -0.156 nan 8.240 nan 0.000 0.532 352 P HA 0.022 nan 4.420 nan 0.000 0.218 352 P C 1.814 179.111 177.300 -0.005 0.000 1.148 352 P CA 1.168 64.266 63.100 -0.003 0.000 0.822 352 P CB -0.377 31.322 31.700 -0.003 0.000 0.784 353 G N -0.082 108.715 108.800 -0.006 0.000 2.433 353 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 353 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 353 G C 1.562 176.457 174.900 -0.009 0.000 1.186 353 G CA 0.503 45.599 45.100 -0.007 0.000 0.779 353 G HN 0.284 nan 8.290 nan 0.000 0.543 354 I N 0.062 120.626 120.570 -0.010 0.000 2.394 354 I HA -0.039 4.130 4.170 -0.000 0.000 0.251 354 I C 2.787 178.895 176.117 -0.014 0.000 1.136 354 I CA 1.069 62.361 61.300 -0.013 0.000 1.425 354 I CB -0.076 37.916 38.000 -0.013 0.000 1.079 354 I HN 0.161 nan 8.210 nan 0.000 0.425 355 R N 0.833 121.326 120.500 -0.011 0.000 2.083 355 R HA -0.211 4.128 4.340 -0.000 0.000 0.237 355 R C 2.255 178.549 176.300 -0.010 0.000 1.137 355 R CA 1.759 57.853 56.100 -0.011 0.000 0.951 355 R CB -0.387 29.909 30.300 -0.006 0.000 0.851 355 R HN 0.452 nan 8.270 nan 0.000 0.434 356 A N 1.016 123.831 122.820 -0.009 0.000 1.898 356 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 356 A C 2.182 179.760 177.584 -0.010 0.000 1.181 356 A CA 1.319 53.351 52.037 -0.008 0.000 0.620 356 A CB -0.421 18.575 19.000 -0.007 0.000 0.819 356 A HN 0.364 nan 8.150 nan 0.000 0.442 357 R N -0.510 119.983 120.500 -0.012 0.000 2.081 357 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 357 R C 2.494 178.785 176.300 -0.016 0.000 1.131 357 R CA 1.233 57.325 56.100 -0.014 0.000 0.960 357 R CB -0.502 29.788 30.300 -0.015 0.000 0.856 357 R HN 0.508 nan 8.270 nan 0.000 0.436 358 A N 1.404 124.213 122.820 -0.019 0.000 1.902 358 A HA -0.115 4.204 4.320 -0.000 0.000 0.217 358 A C 2.402 179.975 177.584 -0.019 0.000 1.181 358 A CA 1.678 53.701 52.037 -0.024 0.000 0.623 358 A CB -0.616 18.366 19.000 -0.031 0.000 0.818 358 A HN 0.400 nan 8.150 nan 0.000 0.443 359 A N -0.154 122.657 122.820 -0.014 0.000 1.908 359 A HA 0.127 4.447 4.320 -0.000 0.000 0.218 359 A C 2.494 180.073 177.584 -0.008 0.000 1.181 359 A CA 2.198 54.229 52.037 -0.009 0.000 0.627 359 A CB -0.965 18.032 19.000 -0.006 0.000 0.818 359 A HN 1.043 nan 8.150 nan 0.000 0.445 360 A N -0.717 122.098 122.820 -0.009 0.000 1.898 360 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 360 A C 2.188 179.767 177.584 -0.008 0.000 1.181 360 A CA 1.664 53.696 52.037 -0.008 0.000 0.620 360 A CB -0.868 18.127 19.000 -0.008 0.000 0.819 360 A HN 0.399 nan 8.150 nan 0.000 0.442 361 V N 0.042 119.950 119.914 -0.011 0.000 2.515 361 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 361 V C 3.007 179.096 176.094 -0.009 0.000 1.058 361 V CA 1.591 63.884 62.300 -0.011 0.000 1.064 361 V CB -1.224 30.590 31.823 -0.015 0.000 0.675 361 V HN 0.610 nan 8.190 nan 0.000 0.461 362 A N 0.901 123.715 122.820 -0.010 0.000 1.917 362 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 362 A C 2.381 179.964 177.584 -0.002 0.000 1.182 362 A CA 2.116 54.149 52.037 -0.007 0.000 0.633 362 A CB -1.215 17.782 19.000 -0.006 0.000 0.819 362 A HN 0.556 nan 8.150 nan 0.000 0.448 363 G N -1.208 107.591 108.800 -0.002 0.000 2.559 363 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.216 363 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.216 363 G C 1.465 176.366 174.900 0.001 0.000 1.126 363 G CA 1.753 46.853 45.100 0.000 0.000 0.778 363 G HN 0.766 nan 8.290 nan 0.000 0.543 364 T N -1.499 113.055 114.554 0.000 0.000 3.081 364 T HA 0.292 4.642 4.350 -0.000 0.000 0.250 364 T C 0.834 175.537 174.700 0.005 0.000 1.100 364 T CA -0.304 61.797 62.100 0.002 0.000 1.038 364 T CB 0.017 68.885 68.868 -0.000 0.000 0.962 364 T HN -0.054 nan 8.240 nan 0.000 0.516 365 I N 3.131 123.704 120.570 0.005 0.000 2.337 365 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 365 I C 0.614 176.739 176.117 0.013 0.000 1.046 365 I CA -0.634 60.671 61.300 0.009 0.000 1.324 365 I CB 0.302 38.306 38.000 0.006 0.000 1.409 365 I HN 0.186 nan 8.210 nan 0.000 0.494 366 R N 3.689 124.199 120.500 0.017 0.000 2.490 366 R HA 0.298 4.637 4.340 -0.000 0.000 0.278 366 R C 0.965 177.283 176.300 0.030 0.000 1.069 366 R CA -0.051 56.062 56.100 0.022 0.000 1.080 366 R CB 0.820 31.133 30.300 0.021 0.000 1.030 366 R HN 0.711 nan 8.270 nan 0.000 0.491 367 T N -3.354 111.220 114.554 0.033 0.000 3.084 367 T HA 0.017 4.366 4.350 -0.000 0.000 0.270 367 T C 0.358 175.083 174.700 0.042 0.000 1.008 367 T CA -0.315 61.808 62.100 0.039 0.000 0.900 367 T CB 0.079 68.966 68.868 0.032 0.000 1.084 367 T HN 0.630 nan 8.240 nan 0.000 0.538 368 D N 0.784 121.207 120.400 0.038 0.000 2.388 368 D HA 0.240 4.880 4.640 -0.000 0.000 0.221 368 D C 1.779 178.077 176.300 -0.004 0.000 1.133 368 D CA -0.180 53.830 54.000 0.018 0.000 0.831 368 D CB -0.518 40.304 40.800 0.037 0.000 0.962 368 D HN 0.365 nan 8.370 nan 0.000 0.502 369 G N 1.233 110.067 108.800 0.056 0.000 2.469 369 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.220 369 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.220 369 G C 1.618 176.537 174.900 0.032 0.000 1.136 369 G CA 1.725 46.900 45.100 0.124 0.000 0.759 369 G HN 0.463 nan 8.290 nan 0.000 0.562 370 T N -1.914 112.578 114.554 -0.103 0.000 2.915 370 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 370 T C 2.259 176.763 174.700 -0.326 0.000 1.071 370 T CA 1.929 63.784 62.100 -0.408 0.000 1.132 370 T CB -0.525 68.139 68.868 -0.339 0.000 0.878 370 T HN 0.162 nan 8.240 nan 0.000 0.479 371 T N 1.770 116.185 114.554 -0.233 0.000 2.857 371 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 371 T C 2.147 176.696 174.700 -0.251 0.000 1.048 371 T CA 0.980 62.915 62.100 -0.275 0.000 1.139 371 T CB -0.473 68.164 68.868 -0.385 0.000 0.874 371 T HN 0.272 nan 8.240 nan 0.000 0.455 372 V N 2.014 121.806 119.914 -0.203 0.000 2.255 372 V HA -0.206 3.913 4.120 -0.000 0.000 0.247 372 V C 2.933 178.862 176.094 -0.274 0.000 1.051 372 V CA 1.855 64.039 62.300 -0.194 0.000 1.018 372 V CB -1.288 30.450 31.823 -0.142 0.000 0.641 372 V HN 0.523 nan 8.190 nan 0.000 0.445 373 A N -0.043 122.577 122.820 -0.333 0.000 1.933 373 A HA -0.119 4.200 4.320 -0.000 0.000 0.218 373 A C 2.427 179.819 177.584 -0.320 0.000 1.175 373 A CA 2.167 53.917 52.037 -0.479 0.000 0.628 373 A CB -0.810 17.829 19.000 -0.602 0.000 0.814 373 A HN 0.596 nan 8.150 nan 0.000 0.444 374 A N -0.171 122.481 122.820 -0.279 0.000 1.902 374 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 374 A C 2.080 179.589 177.584 -0.126 0.000 1.181 374 A CA 2.366 54.292 52.037 -0.185 0.000 0.623 374 A CB -0.403 18.483 19.000 -0.189 0.000 0.818 374 A HN 0.458 nan 8.150 nan 0.000 0.443 375 K N 0.029 120.343 120.400 -0.143 0.000 2.057 375 K HA 0.021 4.341 4.320 -0.000 0.000 0.206 375 K C 1.716 178.277 176.600 -0.065 0.000 1.050 375 K CA 1.306 57.534 56.287 -0.098 0.000 0.935 375 K CB -0.575 31.860 32.500 -0.107 0.000 0.715 375 K HN 0.452 nan 8.250 nan 0.000 0.439 376 L N 0.211 121.374 121.223 -0.100 0.000 2.046 376 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 376 L C 2.292 179.229 176.870 0.112 0.000 1.077 376 L CA 1.106 55.934 54.840 -0.020 0.000 0.747 376 L CB -0.399 41.560 42.059 -0.168 0.000 0.896 376 L HN 0.171 nan 8.230 nan 0.000 0.432 377 L N -0.941 120.344 121.223 0.104 0.000 2.056 377 L HA -0.233 4.107 4.340 -0.000 0.000 0.207 377 L C 2.553 179.457 176.870 0.057 0.000 1.078 377 L CA 0.752 55.665 54.840 0.122 0.000 0.749 377 L CB -0.474 41.635 42.059 0.084 0.000 0.901 377 L HN 0.239 nan 8.230 nan 0.000 0.433 378 L N 0.065 121.299 121.223 0.018 0.000 2.013 378 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 378 L C 2.446 179.330 176.870 0.023 0.000 1.073 378 L CA 1.914 56.760 54.840 0.009 0.000 0.753 378 L CB -0.512 41.541 42.059 -0.009 0.000 0.890 378 L HN 0.240 nan 8.230 nan 0.000 0.432 379 E N -0.559 119.659 120.200 0.030 0.000 2.106 379 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 379 E C 2.144 178.774 176.600 0.050 0.000 0.984 379 E CA 1.044 57.466 56.400 0.036 0.000 0.806 379 E CB -0.290 29.431 29.700 0.036 0.000 0.750 379 E HN 0.688 nan 8.360 nan 0.000 0.458 380 A N 1.318 124.181 122.820 0.072 0.000 1.902 380 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 380 A C 2.172 179.785 177.584 0.049 0.000 1.181 380 A CA 1.050 53.130 52.037 0.071 0.000 0.623 380 A CB -0.529 18.528 19.000 0.096 0.000 0.818 380 A HN 0.115 nan 8.150 nan 0.000 0.443 381 I N -0.334 120.261 120.570 0.042 0.000 2.252 381 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 381 I C 2.649 178.782 176.117 0.026 0.000 1.102 381 I CA 1.331 62.650 61.300 0.031 0.000 1.385 381 I CB -0.287 37.727 38.000 0.024 0.000 1.064 381 I HN 0.205 nan 8.210 nan 0.000 0.414 382 S N 0.378 116.093 115.700 0.025 0.000 2.370 382 S HA -0.094 4.375 4.470 -0.000 0.000 0.226 382 S C 1.232 175.846 174.600 0.023 0.000 1.033 382 S CA 0.921 59.134 58.200 0.021 0.000 1.011 382 S CB -0.288 62.924 63.200 0.019 0.000 0.852 382 S HN 0.303 nan 8.310 nan 0.000 0.457 534 K N -0.950 119.446 120.400 -0.007 0.000 2.103 534 K HA 0.029 4.348 4.320 -0.000 0.000 0.207 534 K C 1.869 178.460 176.600 -0.014 0.000 1.048 534 K CA 2.365 58.644 56.287 -0.013 0.000 0.930 534 K CB -1.014 31.475 32.500 -0.018 0.000 0.716 534 K HN 1.288 nan 8.250 nan 0.000 0.444 535 L N 0.304 121.519 121.223 -0.014 0.000 2.005 535 L HA 0.124 4.464 4.340 -0.000 0.000 0.207 535 L C 2.806 179.670 176.870 -0.010 0.000 1.072 535 L CA 2.241 57.071 54.840 -0.018 0.000 0.744 535 L CB -0.821 41.225 42.059 -0.021 0.000 0.895 535 L HN 0.398 nan 8.230 nan 0.000 0.433 536 A N -0.485 122.333 122.820 -0.003 0.000 1.908 536 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 536 A C 2.439 180.033 177.584 0.016 0.000 1.181 536 A CA 1.993 54.032 52.037 0.004 0.000 0.627 536 A CB -1.218 17.786 19.000 0.006 0.000 0.818 536 A HN 0.581 nan 8.150 nan 0.000 0.445 537 A N -0.271 122.559 122.820 0.016 0.000 1.902 537 A HA 0.174 4.493 4.320 -0.000 0.000 0.217 537 A C 2.493 180.106 177.584 0.048 0.000 1.181 537 A CA 2.066 54.120 52.037 0.028 0.000 0.623 537 A CB -0.956 18.052 19.000 0.014 0.000 0.818 537 A HN 1.059 nan 8.150 nan 0.000 0.443 538 A N -0.452 122.383 122.820 0.025 0.000 1.930 538 A HA 0.032 4.351 4.320 -0.000 0.000 0.217 538 A C 2.140 179.780 177.584 0.092 0.000 1.175 538 A CA 1.401 53.459 52.037 0.034 0.000 0.627 538 A CB -0.508 18.488 19.000 -0.007 0.000 0.815 538 A HN 0.459 nan 8.150 nan 0.000 0.443 539 L N -0.846 120.408 121.223 0.052 0.000 2.156 539 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 539 L C 3.120 180.043 176.870 0.090 0.000 1.095 539 L CA 1.252 56.120 54.840 0.047 0.000 0.770 539 L CB -0.662 41.388 42.059 -0.015 0.000 0.914 539 L HN 0.583 nan 8.230 nan 0.000 0.439 540 E N -0.596 119.651 120.200 0.078 0.000 2.153 540 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 540 E C 2.063 178.720 176.600 0.094 0.000 0.988 540 E CA 1.495 57.938 56.400 0.071 0.000 0.811 540 E CB -1.005 28.727 29.700 0.054 0.000 0.746 540 E HN 0.607 nan 8.360 nan 0.000 0.466 541 H N -0.298 118.795 119.070 0.037 0.000 2.389 541 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 541 H C 1.424 176.776 175.328 0.041 0.000 1.081 541 H CA 1.115 57.181 56.048 0.029 0.000 1.345 541 H CB -0.513 29.262 29.762 0.022 0.000 1.393 541 H HN 0.646 nan 8.280 nan 0.000 0.520 542 H N 0.000 119.121 119.070 0.084 0.000 2.539 542 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 542 H CA 0.000 56.071 56.048 0.038 0.000 1.023 542 H CB 0.000 29.776 29.762 0.024 0.000 1.292 542 H HN 0.000 nan 8.280 nan 0.000 0.496